============================================================================= 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 -6.991 3.393 -2.656 -99.200 -91.000 PHE 17 1.000 -0.830 3.126 -5.224 -99.200 -91.000 PHE 19 1.000 -0.773 3.768 0.265 -99.200 -91.000 TYR 21 0.840 2.597 4.442 5.326 -99.200 -91.000 HIS 24 0.900 3.761 11.585 3.255 -99.200 -91.000 TYR 26 0.840 3.802 8.230 0.533 -99.200 -91.000 TRP 40 1.040 4.552 -0.463 2.458 -99.200 -91.000 TRP6 40 1.020 2.511 0.592 3.129 -99.200 -91.000 TYR 47 0.840 -1.459 1.699 6.552 -99.200 -91.000 PHE 53 1.000 0.876 -4.900 5.553 -99.200 -91.000 PHE 55 1.000 3.218 -8.669 0.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A11 VAL 1 HA 0.02 -0.07 0.16 -0.75 4.13 3.48 2fn2A11 VAL 1 HB 0.02 -0.02 -0.10 -0.04 2.12 1.98 2fn2A11 VAL 1 HG13 -0.00 0.00 -0.00 -0.04 0.97 0.93 2fn2A11 VAL 1 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.83 2fn2A11 LEU 2 H 0.03 0.14 0.02 -0.55 8.37 8.02 2fn2A11 LEU 2 HA 0.07 0.18 0.75 -0.75 4.35 4.60 2fn2A11 LEU 2 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 2fn2A11 LEU 2 HB3 0.03 -0.03 -0.07 -0.04 1.64 1.53 2fn2A11 LEU 2 HG 0.05 0.39 -0.33 -0.04 1.64 1.71 2fn2A11 LEU 2 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 2fn2A11 LEU 2 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 2fn2A11 VAL 3 H 0.07 0.24 0.01 -0.55 8.24 8.01 2fn2A11 VAL 3 HA 0.03 0.19 0.91 -0.75 4.13 4.51 2fn2A11 VAL 3 HB 0.06 0.04 -0.25 -0.04 2.12 1.93 2fn2A11 VAL 3 HG13 0.10 -0.02 -0.03 -0.04 0.97 0.99 2fn2A11 VAL 3 HG23 0.05 -0.01 -0.35 -0.04 0.95 0.60 2fn2A11 GLN 4 H 0.02 0.20 0.15 -0.55 8.47 8.30 2fn2A11 GLN 4 HA 0.01 -0.02 0.97 -0.75 4.36 4.57 2fn2A11 GLN 4 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2fn2A11 GLN 4 HB3 0.01 0.02 -0.02 -0.04 2.02 1.99 2fn2A11 GLN 4 HG2 0.00 0.13 -0.05 -0.04 2.40 2.44 2fn2A11 GLN 4 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 2fn2A11 GLN 4 HE21 -0.00 0.04 -0.12 -0.04 6.97 6.85 2fn2A11 GLN 4 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 2fn2A11 THR 5 H 0.02 0.55 0.47 -0.55 8.28 8.77 2fn2A11 THR 5 HA 0.09 0.23 0.91 -0.75 4.39 4.88 2fn2A11 THR 5 HB 0.19 0.24 0.14 -0.04 4.32 4.85 2fn2A11 THR 5 HG23 -0.00 0.07 0.02 -0.04 1.22 1.27 2fn2A11 ARG 6 H 0.15 0.11 0.07 -0.55 8.46 8.23 2fn2A11 ARG 6 HA 0.02 -0.06 0.53 -0.75 4.34 4.07 2fn2A11 ARG 6 HB2 -0.00 0.17 -0.33 -0.04 1.90 1.70 2fn2A11 ARG 6 HB3 -0.03 0.02 0.08 -0.04 1.80 1.82 2fn2A11 ARG 6 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 2fn2A11 ARG 6 HG3 -0.01 -0.03 -0.17 -0.04 1.67 1.42 2fn2A11 ARG 6 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2fn2A11 ARG 6 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2fn2A11 GLY 7 H 0.06 -0.12 0.14 -0.55 8.43 7.96 2fn2A11 GLY 7 HA2 0.04 0.13 0.35 -0.51 4.01 4.02 2fn2A11 GLY 7 HA3 0.15 0.17 0.56 -0.51 4.01 4.38 2fn2A11 GLY 8 H 0.09 -0.16 0.17 -0.55 8.43 7.98 2fn2A11 GLY 8 HA2 -0.76 0.13 0.34 -0.51 4.01 3.21 2fn2A11 GLY 8 HA3 -0.76 0.17 0.55 -0.51 4.01 3.46 2fn2A11 ASN 9 H -0.50 0.37 0.30 -0.55 8.53 8.15 2fn2A11 ASN 9 HA -0.17 0.32 0.88 -0.75 4.76 5.04 2fn2A11 ASN 9 HB2 -0.22 -0.13 0.17 -0.04 2.88 2.66 2fn2A11 ASN 9 HB3 -0.11 0.14 0.19 -0.04 2.79 2.98 2fn2A11 ASN 9 HD21 0.03 0.34 0.13 -0.04 7.03 7.49 2fn2A11 ASN 9 HD22 0.40 0.01 -0.05 -0.04 7.74 8.06 2fn2A11 SER 10 H -0.17 -0.13 0.01 -0.55 8.46 7.63 2fn2A11 SER 10 HA -0.07 0.32 0.73 -0.75 4.49 4.72 2fn2A11 SER 10 HB2 -0.08 0.06 -0.12 -0.04 3.95 3.77 2fn2A11 SER 10 HB3 -0.09 -0.16 -0.06 -0.04 3.93 3.58 2fn2A11 ASN 11 H -0.08 -0.11 -0.29 -0.55 8.53 7.51 2fn2A11 ASN 11 HA -0.02 -0.11 0.14 -0.75 4.76 4.01 2fn2A11 ASN 11 HB2 -0.03 0.03 -0.61 -0.04 2.88 2.23 2fn2A11 ASN 11 HB3 -0.02 0.08 0.12 -0.04 2.79 2.93 2fn2A11 ASN 11 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.94 2fn2A11 ASN 11 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 2fn2A11 GLY 12 H -0.03 -0.22 -0.48 -0.55 8.43 7.16 2fn2A11 GLY 12 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 2fn2A11 GLY 12 HA3 -0.02 0.23 0.78 -0.51 4.01 4.49 2fn2A11 ALA 13 H -0.01 0.28 0.20 -0.55 8.40 8.32 2fn2A11 ALA 13 HA -0.02 0.18 0.58 -0.75 4.34 4.32 2fn2A11 ALA 13 HB3 -0.04 0.02 -0.12 -0.04 1.41 1.23 2fn2A11 LEU 14 H -0.02 0.22 0.15 -0.55 8.37 8.18 2fn2A11 LEU 14 HA -0.01 -0.09 1.04 -0.75 4.35 4.53 2fn2A11 LEU 14 HB2 -0.00 -0.06 0.02 -0.04 1.64 1.55 2fn2A11 LEU 14 HB3 -0.00 0.06 0.11 -0.04 1.64 1.77 2fn2A11 LEU 14 HG 0.00 -0.02 -0.20 -0.04 1.64 1.38 2fn2A11 LEU 14 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2fn2A11 LEU 14 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 2fn2A11 CYS 15 H -0.04 0.21 0.29 -0.55 8.50 8.41 2fn2A11 CYS 15 HA -0.17 -0.03 0.20 -0.75 4.58 3.82 2fn2A11 CYS 15 HB2 -0.17 -0.09 -0.04 -0.04 2.97 2.63 2fn2A11 CYS 15 HB3 -0.09 0.29 0.16 -0.04 2.97 3.29 2fn2A11 HIS 16 H -0.36 0.38 0.20 -0.55 8.41 8.09 2fn2A11 HIS 16 HA -0.15 0.18 0.86 -0.75 4.63 4.77 2fn2A11 HIS 16 HB2 -0.05 0.00 -0.02 -0.04 3.26 3.15 2fn2A11 HIS 16 HB3 -0.12 0.03 -0.10 -0.04 3.20 2.98 2fn2A11 HIS 16 HD2 0.07 0.01 -0.38 -0.04 6.97 6.63 2fn2A11 HIS 16 HE1 0.10 -0.06 -0.11 -0.04 7.75 7.64 2fn2A11 PHE 17 H -0.16 0.25 0.10 -0.55 8.34 7.98 2fn2A11 PHE 17 HA -0.29 -0.05 0.51 -0.75 4.62 4.04 2fn2A11 PHE 17 HB2 -0.07 0.01 -0.08 -0.04 3.15 2.97 2fn2A11 PHE 17 HB3 -0.04 0.02 -0.04 -0.04 3.06 2.96 2fn2A11 PHE 17 HD2 0.05 -0.03 -0.00 -0.04 7.28 7.26 2fn2A11 PHE 17 HE2 0.06 0.03 -0.11 -0.04 7.38 7.32 2fn2A11 PHE 17 HZ -0.24 -0.08 -0.64 -0.04 7.32 6.31 2fn2A11 PRO 18 HA 0.38 0.15 0.35 -0.51 4.44 4.81 2fn2A11 PRO 18 HB2 0.11 -0.05 -0.22 -0.04 2.28 2.08 2fn2A11 PRO 18 HB3 0.10 0.00 -0.14 -0.04 2.02 1.94 2fn2A11 PRO 18 HG2 0.08 0.00 0.04 -0.04 2.03 2.10 2fn2A11 PRO 18 HG3 0.06 0.05 0.04 -0.04 2.03 2.14 2fn2A11 PRO 18 HD2 0.11 0.04 0.22 -0.04 3.68 4.01 2fn2A11 PRO 18 HD3 0.08 0.17 0.35 -0.04 3.65 4.22 2fn2A11 PHE 19 H 0.49 0.56 0.15 -0.55 8.34 8.98 2fn2A11 PHE 19 HA 0.40 0.16 0.90 -0.75 4.62 5.33 2fn2A11 PHE 19 HB2 0.31 0.16 0.02 -0.04 3.15 3.59 2fn2A11 PHE 19 HB3 -0.27 0.34 -0.15 -0.04 3.06 2.93 2fn2A11 PHE 19 HD2 0.40 0.18 0.14 -0.04 7.28 7.96 2fn2A11 PHE 19 HE2 0.22 0.11 0.11 -0.04 7.38 7.77 2fn2A11 PHE 19 HZ -0.99 0.01 0.09 -0.04 7.32 6.38 2fn2A11 LEU 20 H 0.21 0.35 -0.01 -0.55 8.37 8.37 2fn2A11 LEU 20 HA -0.05 0.01 0.15 -0.75 4.35 3.70 2fn2A11 LEU 20 HB2 0.08 0.22 0.13 -0.04 1.64 2.02 2fn2A11 LEU 20 HB3 0.14 -0.20 0.14 -0.04 1.64 1.68 2fn2A11 LEU 20 HG 0.07 -0.28 -0.20 -0.04 1.64 1.19 2fn2A11 LEU 20 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.62 2fn2A11 LEU 20 HD23 0.03 0.05 -0.01 -0.04 0.89 0.93 2fn2A11 TYR 21 H -0.01 0.42 -0.02 -0.55 8.29 8.12 2fn2A11 TYR 21 HA 0.06 0.04 0.94 -0.75 4.56 4.85 2fn2A11 TYR 21 HB2 -0.43 0.04 0.01 -0.04 3.06 2.64 2fn2A11 TYR 21 HB3 -0.06 0.19 0.26 -0.04 2.98 3.33 2fn2A11 TYR 21 HD2 -0.44 -0.04 0.02 -0.04 7.15 6.65 2fn2A11 TYR 21 HE2 -0.18 -0.01 -0.08 -0.04 6.85 6.53 2fn2A11 ASN 22 H 0.04 0.09 0.02 -0.55 8.53 8.14 2fn2A11 ASN 22 HA -0.10 0.06 0.28 -0.75 4.76 4.25 2fn2A11 ASN 22 HB2 -1.30 -0.05 -0.69 -0.04 2.88 0.80 2fn2A11 ASN 22 HB3 -0.36 0.09 0.20 -0.04 2.79 2.68 2fn2A11 ASN 22 HD21 -0.29 0.03 -0.03 -0.04 7.03 6.70 2fn2A11 ASN 22 HD22 -0.11 0.03 -0.02 -0.04 7.74 7.59 2fn2A11 ASN 23 H 0.01 -0.13 -0.40 -0.55 8.53 7.47 2fn2A11 ASN 23 HA -0.02 -0.04 0.19 -0.75 4.76 4.13 2fn2A11 ASN 23 HB2 -0.04 -0.00 -0.74 -0.04 2.88 2.05 2fn2A11 ASN 23 HB3 -0.06 0.08 0.31 -0.04 2.79 3.08 2fn2A11 ASN 23 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.80 2fn2A11 ASN 23 HD22 -0.01 0.04 -0.03 -0.04 7.74 7.70 2fn2A11 HIS 24 H 0.00 -0.16 -0.48 -0.55 8.41 7.24 2fn2A11 HIS 24 HA -0.20 0.22 0.78 -0.75 4.63 4.67 2fn2A11 HIS 24 HB2 -0.11 0.21 -0.18 -0.04 3.26 3.14 2fn2A11 HIS 24 HB3 0.07 -0.10 0.22 -0.04 3.20 3.35 2fn2A11 HIS 24 HD2 -0.06 0.06 -0.06 -0.04 6.97 6.86 2fn2A11 HIS 24 HE1 -0.14 -0.01 -0.01 -0.04 7.75 7.54 2fn2A11 ASN 25 H -0.17 0.21 -0.07 -0.55 8.53 7.96 2fn2A11 ASN 25 HA -0.08 -0.07 0.11 -0.75 4.76 3.98 2fn2A11 ASN 25 HB2 -0.11 0.02 0.13 -0.04 2.88 2.88 2fn2A11 ASN 25 HB3 -0.06 0.05 0.00 -0.04 2.79 2.75 2fn2A11 ASN 25 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.95 2fn2A11 ASN 25 HD22 -0.03 0.00 -0.01 -0.04 7.74 7.66 2fn2A11 TYR 26 H -0.16 0.42 0.33 -0.55 8.29 8.32 2fn2A11 TYR 26 HA 0.03 0.12 0.83 -0.75 4.56 4.78 2fn2A11 TYR 26 HB2 -0.41 0.06 0.37 -0.04 3.06 3.04 2fn2A11 TYR 26 HB3 0.25 0.11 0.14 -0.04 2.98 3.44 2fn2A11 TYR 26 HD2 -0.02 0.00 0.12 -0.04 7.15 7.21 2fn2A11 TYR 26 HE2 -0.17 0.01 0.01 -0.04 6.85 6.67 2fn2A11 THR 27 H 0.06 0.23 0.14 -0.55 8.28 8.16 2fn2A11 THR 27 HA 0.12 -0.01 0.63 -0.75 4.39 4.38 2fn2A11 THR 27 HB -0.10 0.04 0.07 -0.04 4.32 4.29 2fn2A11 THR 27 HG23 -0.02 0.01 0.05 -0.04 1.22 1.23 2fn2A11 ASP 28 H 0.01 0.05 -0.60 -0.55 8.40 7.31 2fn2A11 ASP 28 HA -1.26 0.19 0.58 -0.75 4.63 3.38 2fn2A11 ASP 28 HB2 -0.13 -0.10 -0.13 -0.04 2.71 2.31 2fn2A11 ASP 28 HB3 -0.18 0.01 0.10 -0.04 2.70 2.58 2fn2A11 CYS 29 H -0.15 0.13 0.11 -0.55 8.50 8.04 2fn2A11 CYS 29 HA -0.10 0.16 0.51 -0.75 4.58 4.40 2fn2A11 CYS 29 HB2 -0.08 -0.04 0.01 -0.04 2.97 2.82 2fn2A11 CYS 29 HB3 -0.11 -0.02 -0.13 -0.04 2.97 2.68 2fn2A11 THR 30 H -0.72 0.61 0.34 -0.55 8.28 7.97 2fn2A11 THR 30 HA -0.30 0.19 0.87 -0.75 4.39 4.40 2fn2A11 THR 30 HB -0.73 0.16 -0.16 -0.04 4.32 3.55 2fn2A11 THR 30 HG23 -1.14 -0.00 0.07 -0.04 1.22 0.10 2fn2A11 SER 31 H -0.10 0.29 0.13 -0.55 8.46 8.23 2fn2A11 SER 31 HA 0.22 0.13 0.98 -0.75 4.49 5.07 2fn2A11 SER 31 HB2 0.07 -0.16 0.33 -0.04 3.95 4.16 2fn2A11 SER 31 HB3 0.02 0.08 0.05 -0.04 3.93 4.04 2fn2A11 GLU 32 H 0.15 0.17 -0.30 -0.55 8.60 8.07 2fn2A11 GLU 32 HA 0.09 0.14 0.40 -0.75 4.29 4.16 2fn2A11 GLU 32 HB2 0.10 0.02 0.08 -0.04 2.09 2.25 2fn2A11 GLU 32 HB3 0.44 -0.02 0.00 -0.04 1.99 2.37 2fn2A11 GLU 32 HG2 0.24 0.00 -0.10 -0.04 2.34 2.44 2fn2A11 GLU 32 HG3 0.10 0.04 0.15 -0.04 2.34 2.59 2fn2A11 GLY 33 H 0.33 -0.08 -0.66 -0.55 8.43 7.47 2fn2A11 GLY 33 HA2 -0.02 0.28 0.77 -0.51 4.01 4.54 2fn2A11 GLY 33 HA3 -0.17 -0.02 0.22 -0.51 4.01 3.53 2fn2A11 ARG 34 H 0.11 0.26 -0.24 -0.55 8.46 8.04 2fn2A11 ARG 34 HA 0.02 0.25 0.90 -0.75 4.34 4.76 2fn2A11 ARG 34 HB2 0.14 -0.03 0.34 -0.04 1.90 2.31 2fn2A11 ARG 34 HB3 0.10 -0.18 0.11 -0.04 1.80 1.79 2fn2A11 ARG 34 HG2 0.04 0.17 -0.24 -0.04 1.67 1.60 2fn2A11 ARG 34 HG3 0.33 -0.17 -0.17 -0.04 1.67 1.62 2fn2A11 ARG 34 HD2 0.50 -0.02 -0.12 -0.04 3.22 3.54 2fn2A11 ARG 34 HD3 0.26 0.25 -0.22 -0.04 3.22 3.47 2fn2A11 ARG 35 H 0.07 0.14 0.26 -0.55 8.46 8.38 2fn2A11 ARG 35 HA 0.04 0.01 0.31 -0.75 4.34 3.95 2fn2A11 ARG 35 HB2 0.02 0.01 0.15 -0.04 1.90 2.04 2fn2A11 ARG 35 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2fn2A11 ARG 35 HG2 0.03 -0.17 -0.99 -0.04 1.67 0.49 2fn2A11 ARG 35 HG3 0.02 0.19 -0.17 -0.04 1.67 1.67 2fn2A11 ARG 35 HD2 0.01 0.00 -0.10 -0.04 3.22 3.09 2fn2A11 ARG 35 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2fn2A11 ASP 36 H 0.05 -0.30 -0.78 -0.55 8.40 6.82 2fn2A11 ASP 36 HA 0.03 0.19 0.79 -0.75 4.63 4.89 2fn2A11 ASP 36 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2fn2A11 ASP 36 HB3 0.02 0.22 -0.16 -0.04 2.70 2.75 2fn2A11 ASN 37 H 0.06 -0.13 -0.01 -0.55 8.53 7.91 2fn2A11 ASN 37 HA 0.04 0.28 0.91 -0.75 4.76 5.23 2fn2A11 ASN 37 HB2 0.06 0.09 -0.05 -0.04 2.88 2.94 2fn2A11 ASN 37 HB3 0.10 -0.13 0.14 -0.04 2.79 2.86 2fn2A11 ASN 37 HD21 0.14 -0.00 -0.04 -0.04 7.03 7.09 2fn2A11 ASN 37 HD22 0.09 0.01 -0.06 -0.04 7.74 7.73 2fn2A11 MET 38 H 0.11 0.04 0.04 -0.55 8.47 8.11 2fn2A11 MET 38 HA 0.05 0.25 0.66 -0.75 4.52 4.72 2fn2A11 MET 38 HB2 0.08 0.04 -0.30 -0.04 2.15 1.92 2fn2A11 MET 38 HB3 0.12 -0.01 0.07 -0.04 2.03 2.17 2fn2A11 MET 38 HG2 0.06 0.00 0.06 -0.04 2.63 2.71 2fn2A11 MET 38 HG3 0.04 0.07 0.10 -0.04 2.56 2.73 2fn2A11 MET 38 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 2fn2A11 LYS 39 H 0.08 0.23 0.11 -0.55 8.42 8.29 2fn2A11 LYS 39 HA 0.07 0.10 0.78 -0.75 4.32 4.52 2fn2A11 LYS 39 HB2 -0.01 0.01 -0.10 -0.04 1.87 1.73 2fn2A11 LYS 39 HB3 -0.06 0.06 -0.10 -0.04 1.79 1.65 2fn2A11 LYS 39 HG2 -0.19 0.02 -0.81 -0.04 1.46 0.44 2fn2A11 LYS 39 HG3 -0.08 -0.06 -0.61 -0.04 1.46 0.67 2fn2A11 LYS 39 HD2 -0.02 0.01 -0.19 -0.04 1.69 1.44 2fn2A11 LYS 39 HD3 -0.06 0.12 -0.17 -0.04 1.68 1.53 2fn2A11 LYS 39 HE2 -0.11 -0.13 0.06 -0.04 2.99 2.77 2fn2A11 LYS 39 HE3 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2fn2A11 TRP 40 H -0.06 0.39 0.23 -0.55 7.97 7.98 2fn2A11 TRP 40 HA -0.02 0.02 0.89 -0.75 4.62 4.75 2fn2A11 TRP 40 HB2 -0.06 0.26 0.28 -0.04 3.23 3.68 2fn2A11 TRP 40 HB3 -0.08 -0.07 0.04 -0.04 3.23 3.07 2fn2A11 TRP 40 HD1 -0.10 -0.13 0.18 -0.04 7.22 7.13 2fn2A11 TRP 40 HE1 -0.22 -0.33 -0.07 -0.04 10.20 9.54 2fn2A11 TRP 40 HE3 0.01 -0.00 -0.24 -0.04 7.59 7.31 2fn2A11 TRP 40 HZ2 -1.91 0.00 -0.08 -0.04 7.44 5.41 2fn2A11 TRP 40 HZ3 0.44 -0.02 -0.17 -0.04 7.13 7.34 2fn2A11 TRP 40 HH2 -1.36 -0.04 -0.05 -0.04 7.19 5.70 2fn2A11 CYS 41 H 0.23 0.45 0.07 -0.55 8.50 8.70 2fn2A11 CYS 41 HA -1.05 0.13 0.79 -0.75 4.58 3.70 2fn2A11 CYS 41 HB2 -0.23 0.04 -0.28 -0.04 2.97 2.46 2fn2A11 CYS 41 HB3 -0.21 0.01 -0.21 -0.04 2.97 2.51 2fn2A11 GLY 42 H -2.41 0.22 0.18 -0.55 8.43 5.86 2fn2A11 GLY 42 HA2 0.39 0.05 0.76 -0.51 4.01 4.69 2fn2A11 GLY 42 HA3 0.47 0.03 0.40 -0.51 4.01 4.39 2fn2A11 THR 43 H 0.05 0.39 0.16 -0.55 8.28 8.33 2fn2A11 THR 43 HA -0.05 0.18 0.60 -0.75 4.39 4.36 2fn2A11 THR 43 HB -0.06 0.06 -0.09 -0.04 4.32 4.18 2fn2A11 THR 43 HG23 -0.09 -0.04 -0.35 -0.04 1.22 0.70 2fn2A11 THR 44 H 0.08 -0.02 -0.00 -0.55 8.28 7.79 2fn2A11 THR 44 HA -0.13 0.28 0.72 -0.75 4.39 4.51 2fn2A11 THR 44 HB 0.02 -0.23 -0.07 -0.04 4.32 4.00 2fn2A11 THR 44 HG23 -0.05 0.05 -0.08 -0.04 1.22 1.10 2fn2A11 GLN 45 H -0.10 0.20 0.09 -0.55 8.47 8.11 2fn2A11 GLN 45 HA 0.37 0.25 0.69 -0.75 4.36 4.91 2fn2A11 GLN 45 HB2 -0.19 0.12 0.03 -0.04 2.15 2.08 2fn2A11 GLN 45 HB3 -0.06 -0.01 0.09 -0.04 2.02 1.99 2fn2A11 GLN 45 HG2 0.07 -0.05 -0.08 -0.04 2.40 2.31 2fn2A11 GLN 45 HG3 0.18 -0.01 0.18 -0.04 2.39 2.69 2fn2A11 GLN 45 HE21 0.21 0.08 0.01 -0.04 6.97 7.23 2fn2A11 GLN 45 HE22 0.10 0.01 -0.00 -0.04 7.69 7.76 2fn2A11 ASN 46 H 0.10 0.05 -0.36 -0.55 8.53 7.77 2fn2A11 ASN 46 HA 0.15 0.15 0.75 -0.75 4.76 5.05 2fn2A11 ASN 46 HB2 0.06 0.06 -0.27 -0.04 2.88 2.69 2fn2A11 ASN 46 HB3 0.07 0.01 0.09 -0.04 2.79 2.92 2fn2A11 ASN 46 HD21 0.04 0.06 -0.04 -0.04 7.03 7.05 2fn2A11 ASN 46 HD22 0.04 0.04 -0.03 -0.04 7.74 7.76 2fn2A11 TYR 47 H 0.37 0.60 0.06 -0.55 8.29 8.76 2fn2A11 TYR 47 HA 0.22 -0.10 0.50 -0.75 4.56 4.43 2fn2A11 TYR 47 HB2 0.43 0.26 0.27 -0.04 3.06 3.98 2fn2A11 TYR 47 HB3 0.33 -0.29 0.31 -0.04 2.98 3.29 2fn2A11 TYR 47 HD2 0.54 0.05 -0.12 -0.04 7.15 7.58 2fn2A11 TYR 47 HE2 0.18 0.06 -0.10 -0.04 6.85 6.95 2fn2A11 ASP 48 H 0.27 0.09 -0.19 -0.55 8.40 8.02 2fn2A11 ASP 48 HA 0.22 0.10 0.38 -0.75 4.63 4.58 2fn2A11 ASP 48 HB2 0.11 -0.16 0.04 -0.04 2.71 2.66 2fn2A11 ASP 48 HB3 0.08 0.15 -0.12 -0.04 2.70 2.77 2fn2A11 ALA 49 H 0.13 0.09 -0.58 -0.55 8.40 7.50 2fn2A11 ALA 49 HA 0.06 0.22 0.77 -0.75 4.34 4.63 2fn2A11 ALA 49 HB3 0.05 -0.01 0.03 -0.04 1.41 1.43 2fn2A11 ASP 50 H 0.09 0.09 -0.15 -0.55 8.40 7.88 2fn2A11 ASP 50 HA 0.00 0.23 0.89 -0.75 4.63 5.00 2fn2A11 ASP 50 HB2 -0.01 -0.19 -0.03 -0.04 2.71 2.45 2fn2A11 ASP 50 HB3 -0.04 -0.00 -0.08 -0.04 2.70 2.54 2fn2A11 GLN 51 H -0.10 0.08 0.31 -0.55 8.47 8.21 2fn2A11 GLN 51 HA -0.36 -0.05 0.38 -0.75 4.36 3.58 2fn2A11 GLN 51 HB2 0.02 0.03 -0.69 -0.04 2.15 1.46 2fn2A11 GLN 51 HB3 -0.02 0.05 0.42 -0.04 2.02 2.43 2fn2A11 GLN 51 HG2 0.09 -0.04 0.04 -0.04 2.40 2.45 2fn2A11 GLN 51 HG3 0.22 -0.05 0.03 -0.04 2.39 2.55 2fn2A11 GLN 51 HE21 0.07 -0.03 -0.01 -0.04 6.97 6.96 2fn2A11 GLN 51 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 2fn2A11 LYS 52 H -0.78 0.03 0.08 -0.55 8.42 7.20 2fn2A11 LYS 52 HA -0.10 0.21 0.77 -0.75 4.32 4.45 2fn2A11 LYS 52 HB2 -0.13 -0.07 -0.25 -0.04 1.87 1.39 2fn2A11 LYS 52 HB3 -0.10 -0.13 -0.04 -0.04 1.79 1.47 2fn2A11 LYS 52 HG2 -0.08 0.00 -0.14 -0.04 1.46 1.19 2fn2A11 LYS 52 HG3 -0.11 -0.03 0.04 -0.04 1.46 1.32 2fn2A11 LYS 52 HD2 -0.09 0.05 -0.82 -0.04 1.69 0.79 2fn2A11 LYS 52 HD3 -0.06 -0.04 -0.16 -0.04 1.68 1.38 2fn2A11 LYS 52 HE2 -0.06 -0.08 0.12 -0.04 2.99 2.92 2fn2A11 LYS 52 HE3 -0.04 0.07 0.06 -0.04 2.99 3.05 2fn2A11 PHE 53 H -0.11 0.22 0.14 -0.55 8.34 8.04 2fn2A11 PHE 53 HA 0.16 0.16 1.02 -0.75 4.62 5.20 2fn2A11 PHE 53 HB2 0.07 0.02 0.04 -0.04 3.15 3.24 2fn2A11 PHE 53 HB3 -0.02 -0.02 -0.17 -0.04 3.06 2.81 2fn2A11 PHE 53 HD2 -0.27 0.02 -0.07 -0.04 7.28 6.91 2fn2A11 PHE 53 HE2 -0.30 0.06 -0.10 -0.04 7.38 6.99 2fn2A11 PHE 53 HZ -0.16 0.10 -0.06 -0.04 7.32 7.16 2fn2A11 GLY 54 H 0.31 0.41 0.30 -0.55 8.43 8.90 2fn2A11 GLY 54 HA2 -0.49 -0.07 0.65 -0.51 4.01 3.59 2fn2A11 GLY 54 HA3 -0.11 0.08 0.37 -0.51 4.01 3.84 2fn2A11 PHE 55 H 0.27 0.01 0.20 -0.55 8.34 8.27 2fn2A11 PHE 55 HA 0.19 0.14 0.88 -0.75 4.62 5.08 2fn2A11 PHE 55 HB2 0.03 0.02 0.12 -0.04 3.15 3.29 2fn2A11 PHE 55 HB3 0.07 0.05 0.10 -0.04 3.06 3.24 2fn2A11 PHE 55 HD2 0.05 -0.10 0.02 -0.04 7.28 7.20 2fn2A11 PHE 55 HE2 0.02 -0.06 -0.16 -0.04 7.38 7.14 2fn2A11 PHE 55 HZ 0.05 0.12 -0.14 -0.04 7.32 7.31 2fn2A11 CYS 56 H 0.22 0.26 0.19 -0.55 8.50 8.63 2fn2A11 CYS 56 HA 0.07 0.21 0.72 -0.75 4.58 4.83 2fn2A11 CYS 56 HB2 0.03 -0.02 -0.27 -0.04 2.97 2.67 2fn2A11 CYS 56 HB3 0.04 -0.06 0.16 -0.04 2.97 3.06 2fn2A11 PRO 57 HA 0.05 -0.01 0.36 -0.51 4.44 4.34 2fn2A11 PRO 57 HB2 0.03 0.06 0.22 -0.04 2.28 2.54 2fn2A11 PRO 57 HB3 0.02 0.00 0.11 -0.04 2.02 2.11 2fn2A11 PRO 57 HG2 0.05 0.23 0.11 -0.04 2.03 2.37 2fn2A11 PRO 57 HG3 0.04 -0.04 0.05 -0.04 2.03 2.04 2fn2A11 PRO 57 HD2 0.11 0.35 -0.41 -0.04 3.68 3.69 2fn2A11 PRO 57 HD3 0.22 -0.20 -0.32 -0.04 3.65 3.31 2fn2A11 MET 58 H 0.03 0.30 0.28 -0.55 8.47 8.53 2fn2A11 MET 58 HA 0.02 -0.01 0.45 -0.75 4.52 4.23 2fn2A11 MET 58 HB2 0.03 0.20 -0.27 -0.04 2.15 2.07 2fn2A11 MET 58 HB3 0.04 -0.02 -0.20 -0.04 2.03 1.81 2fn2A11 MET 58 HG2 0.03 -0.04 -0.23 -0.04 2.63 2.35 2fn2A11 MET 58 HG3 0.02 0.04 -0.28 -0.04 2.56 2.30 2fn2A11 MET 58 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 2fn2A11 ALA 59 H 0.01 0.10 0.03 -0.55 8.40 7.99 2fn2A11 ALA 59 HA -0.00 0.26 0.72 -0.75 4.34 4.56 2fn2A11 ALA 59 HB3 0.01 0.02 -0.01 -0.04 1.41 1.38