============================================================================= 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 -7.442 3.409 -3.913 -99.200 -91.000 PHE 17 1.000 -2.975 3.209 -8.061 -99.200 -91.000 PHE 19 1.000 -1.080 3.956 -0.016 -99.200 -91.000 TYR 21 0.840 2.746 4.707 4.725 -99.200 -91.000 HIS 24 0.900 3.420 12.111 4.586 -99.200 -91.000 TYR 26 0.840 3.394 8.346 0.202 -99.200 -91.000 TRP 40 1.040 4.820 -0.165 1.889 -99.200 -91.000 TRP6 40 1.020 2.747 0.814 2.582 -99.200 -91.000 TYR 47 0.840 -1.238 1.829 6.253 -99.200 -91.000 PHE 53 1.000 1.574 -4.424 5.504 -99.200 -91.000 PHE 55 1.000 3.609 -8.500 0.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A8 VAL 1 HA 0.01 -0.04 0.11 -0.75 4.13 3.46 2fn2A8 VAL 1 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 2fn2A8 VAL 1 HG13 0.09 0.00 0.03 -0.04 0.97 1.05 2fn2A8 VAL 1 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 2fn2A8 LEU 2 H 0.04 0.16 -0.05 -0.55 8.37 7.97 2fn2A8 LEU 2 HA 0.09 0.18 0.74 -0.75 4.35 4.61 2fn2A8 LEU 2 HB2 0.04 0.04 -0.21 -0.04 1.64 1.48 2fn2A8 LEU 2 HB3 0.03 -0.05 0.19 -0.04 1.64 1.77 2fn2A8 LEU 2 HG 0.04 0.02 -0.05 -0.04 1.64 1.61 2fn2A8 LEU 2 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 2fn2A8 LEU 2 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.83 2fn2A8 VAL 3 H 0.09 0.18 -0.11 -0.55 8.24 7.84 2fn2A8 VAL 3 HA 0.04 0.25 0.66 -0.75 4.13 4.33 2fn2A8 VAL 3 HB 0.05 -0.05 -0.10 -0.04 2.12 1.98 2fn2A8 VAL 3 HG13 0.01 -0.04 -0.69 -0.04 0.97 0.21 2fn2A8 VAL 3 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 2fn2A8 GLN 4 H 0.04 0.23 0.19 -0.55 8.47 8.39 2fn2A8 GLN 4 HA 0.04 0.02 0.75 -0.75 4.36 4.42 2fn2A8 GLN 4 HB2 0.03 -0.02 0.17 -0.04 2.15 2.28 2fn2A8 GLN 4 HB3 0.03 0.07 -0.01 -0.04 2.02 2.06 2fn2A8 GLN 4 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 2fn2A8 GLN 4 HG3 0.03 -0.00 -0.14 -0.04 2.39 2.23 2fn2A8 GLN 4 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2fn2A8 GLN 4 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 2fn2A8 THR 5 H 0.04 0.36 0.43 -0.55 8.28 8.56 2fn2A8 THR 5 HA 0.18 0.08 0.82 -0.75 4.39 4.72 2fn2A8 THR 5 HB 0.02 -0.26 0.14 -0.04 4.32 4.18 2fn2A8 THR 5 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2fn2A8 ARG 6 H 0.19 0.09 0.08 -0.55 8.46 8.27 2fn2A8 ARG 6 HA 0.03 -0.05 0.57 -0.75 4.34 4.13 2fn2A8 ARG 6 HB2 0.02 0.04 0.15 -0.04 1.90 2.06 2fn2A8 ARG 6 HB3 0.02 0.21 -0.16 -0.04 1.80 1.84 2fn2A8 ARG 6 HG2 0.04 0.06 -0.27 -0.04 1.67 1.47 2fn2A8 ARG 6 HG3 0.03 -0.04 0.06 -0.04 1.67 1.68 2fn2A8 ARG 6 HD2 -0.00 -0.01 0.00 -0.04 3.22 3.17 2fn2A8 ARG 6 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 2fn2A8 GLY 7 H 0.07 -0.09 0.07 -0.55 8.43 7.94 2fn2A8 GLY 7 HA2 0.05 0.12 0.38 -0.51 4.01 4.04 2fn2A8 GLY 7 HA3 0.12 0.15 0.50 -0.51 4.01 4.27 2fn2A8 GLY 8 H 0.24 -0.11 0.13 -0.55 8.43 8.15 2fn2A8 GLY 8 HA2 -0.09 0.17 0.41 -0.51 4.01 3.99 2fn2A8 GLY 8 HA3 -0.65 -0.04 0.45 -0.51 4.01 3.26 2fn2A8 ASN 9 H -0.82 0.45 0.20 -0.55 8.53 7.82 2fn2A8 ASN 9 HA -0.20 0.26 0.85 -0.75 4.76 4.91 2fn2A8 ASN 9 HB2 -0.44 0.02 -0.05 -0.04 2.88 2.38 2fn2A8 ASN 9 HB3 -0.69 -0.15 0.24 -0.04 2.79 2.16 2fn2A8 ASN 9 HD21 0.19 -0.06 0.09 -0.04 7.03 7.21 2fn2A8 ASN 9 HD22 0.02 0.07 0.11 -0.04 7.74 7.90 2fn2A8 SER 10 H -0.18 -0.07 -0.17 -0.55 8.46 7.49 2fn2A8 SER 10 HA -0.11 0.29 0.77 -0.75 4.49 4.68 2fn2A8 SER 10 HB2 -0.08 0.10 -0.10 -0.04 3.95 3.83 2fn2A8 SER 10 HB3 -0.16 -0.01 -0.22 -0.04 3.93 3.50 2fn2A8 ASN 11 H -0.08 -0.07 -0.11 -0.55 8.53 7.73 2fn2A8 ASN 11 HA -0.03 0.03 0.22 -0.75 4.76 4.22 2fn2A8 ASN 11 HB2 -0.04 -0.06 -0.47 -0.04 2.88 2.27 2fn2A8 ASN 11 HB3 -0.03 0.23 0.11 -0.04 2.79 3.06 2fn2A8 ASN 11 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 2fn2A8 ASN 11 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 2fn2A8 GLY 12 H -0.02 -0.24 -0.27 -0.55 8.43 7.34 2fn2A8 GLY 12 HA2 -0.00 0.02 0.39 -0.51 4.01 3.92 2fn2A8 GLY 12 HA3 -0.01 0.17 0.69 -0.51 4.01 4.35 2fn2A8 ALA 13 H -0.01 0.00 0.02 -0.55 8.40 7.86 2fn2A8 ALA 13 HA -0.01 0.26 0.80 -0.75 4.34 4.63 2fn2A8 ALA 13 HB3 -0.03 0.03 -0.10 -0.04 1.41 1.26 2fn2A8 LEU 14 H -0.01 0.28 0.17 -0.55 8.37 8.27 2fn2A8 LEU 14 HA 0.02 -0.16 1.05 -0.75 4.35 4.51 2fn2A8 LEU 14 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.54 2fn2A8 LEU 14 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 2fn2A8 LEU 14 HG 0.01 0.21 -0.23 -0.04 1.64 1.58 2fn2A8 LEU 14 HD13 0.05 -0.06 -0.03 -0.04 0.93 0.84 2fn2A8 LEU 14 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2fn2A8 CYS 15 H 0.04 0.36 0.23 -0.55 8.50 8.58 2fn2A8 CYS 15 HA -0.01 0.07 0.22 -0.75 4.58 4.10 2fn2A8 CYS 15 HB2 -0.02 -0.06 -0.07 -0.04 2.97 2.77 2fn2A8 CYS 15 HB3 0.05 0.18 0.15 -0.04 2.97 3.32 2fn2A8 HIS 16 H 0.03 0.44 0.21 -0.55 8.41 8.55 2fn2A8 HIS 16 HA -0.52 0.12 0.63 -0.75 4.63 4.11 2fn2A8 HIS 16 HB2 -0.18 0.05 -0.07 -0.04 3.26 3.03 2fn2A8 HIS 16 HB3 -0.06 0.06 -0.19 -0.04 3.20 2.97 2fn2A8 HIS 16 HD2 -0.15 -0.02 -0.04 -0.04 6.97 6.71 2fn2A8 HIS 16 HE1 0.11 0.27 -0.21 -0.04 7.75 7.87 2fn2A8 PHE 17 H -1.70 0.27 0.12 -0.55 8.34 6.48 2fn2A8 PHE 17 HA 0.03 -0.03 0.46 -0.75 4.62 4.33 2fn2A8 PHE 17 HB2 -0.03 0.05 0.00 -0.04 3.15 3.13 2fn2A8 PHE 17 HB3 0.05 -0.08 -0.19 -0.04 3.06 2.80 2fn2A8 PHE 17 HD2 -0.10 0.04 -0.45 -0.04 7.28 6.72 2fn2A8 PHE 17 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 2fn2A8 PHE 17 HZ -0.04 0.16 -0.02 -0.04 7.32 7.38 2fn2A8 PRO 18 HA 0.30 0.12 0.60 -0.51 4.44 4.95 2fn2A8 PRO 18 HB2 0.13 -0.08 -0.04 -0.04 2.28 2.24 2fn2A8 PRO 18 HB3 0.12 0.07 0.05 -0.04 2.02 2.22 2fn2A8 PRO 18 HG2 0.08 -0.01 0.10 -0.04 2.03 2.16 2fn2A8 PRO 18 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 2fn2A8 PRO 18 HD2 0.06 0.04 0.27 -0.04 3.68 4.01 2fn2A8 PRO 18 HD3 0.03 0.14 0.36 -0.04 3.65 4.14 2fn2A8 PHE 19 H 0.59 0.32 0.18 -0.55 8.34 8.87 2fn2A8 PHE 19 HA 0.27 0.21 1.02 -0.75 4.62 5.37 2fn2A8 PHE 19 HB2 0.30 0.23 0.04 -0.04 3.15 3.68 2fn2A8 PHE 19 HB3 0.37 0.34 -0.08 -0.04 3.06 3.65 2fn2A8 PHE 19 HD2 0.30 -0.00 -0.02 -0.04 7.28 7.52 2fn2A8 PHE 19 HE2 0.15 0.04 0.07 -0.04 7.38 7.60 2fn2A8 PHE 19 HZ -0.94 0.04 0.07 -0.04 7.32 6.46 2fn2A8 LEU 20 H 0.16 0.49 0.11 -0.55 8.37 8.58 2fn2A8 LEU 20 HA -0.04 0.01 0.17 -0.75 4.35 3.73 2fn2A8 LEU 20 HB2 0.07 0.20 0.19 -0.04 1.64 2.06 2fn2A8 LEU 20 HB3 0.12 -0.22 0.24 -0.04 1.64 1.73 2fn2A8 LEU 20 HG 0.05 -0.26 -0.21 -0.04 1.64 1.18 2fn2A8 LEU 20 HD13 -0.03 0.02 -0.24 -0.04 0.93 0.65 2fn2A8 LEU 20 HD23 0.03 0.04 -0.00 -0.04 0.89 0.92 2fn2A8 TYR 21 H -0.03 0.52 0.05 -0.55 8.29 8.28 2fn2A8 TYR 21 HA -0.03 0.03 0.86 -0.75 4.56 4.66 2fn2A8 TYR 21 HB2 -0.54 0.01 0.03 -0.04 3.06 2.51 2fn2A8 TYR 21 HB3 -0.18 0.18 0.25 -0.04 2.98 3.19 2fn2A8 TYR 21 HD2 -0.64 -0.03 -0.02 -0.04 7.15 6.42 2fn2A8 TYR 21 HE2 -0.20 -0.01 -0.10 -0.04 6.85 6.51 2fn2A8 ASN 22 H 0.01 0.11 -0.02 -0.55 8.53 8.09 2fn2A8 ASN 22 HA -0.09 0.07 0.25 -0.75 4.76 4.23 2fn2A8 ASN 22 HB2 -1.21 0.17 -0.55 -0.04 2.88 1.25 2fn2A8 ASN 22 HB3 -0.37 0.06 0.19 -0.04 2.79 2.62 2fn2A8 ASN 22 HD21 -0.10 0.02 -0.05 -0.04 7.03 6.86 2fn2A8 ASN 22 HD22 -0.30 0.04 -0.04 -0.04 7.74 7.40 2fn2A8 ASN 23 H 0.02 -0.07 -0.36 -0.55 8.53 7.57 2fn2A8 ASN 23 HA 0.00 -0.04 0.19 -0.75 4.76 4.15 2fn2A8 ASN 23 HB2 0.01 -0.07 -0.69 -0.04 2.88 2.09 2fn2A8 ASN 23 HB3 0.03 0.12 0.26 -0.04 2.79 3.16 2fn2A8 ASN 23 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 2fn2A8 ASN 23 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 2fn2A8 HIS 24 H 0.02 -0.07 -0.67 -0.55 8.41 7.16 2fn2A8 HIS 24 HA -0.15 0.20 0.80 -0.75 4.63 4.73 2fn2A8 HIS 24 HB2 -0.13 0.36 -0.00 -0.04 3.26 3.44 2fn2A8 HIS 24 HB3 -0.09 -0.07 0.10 -0.04 3.20 3.09 2fn2A8 HIS 24 HD2 -0.11 0.13 -0.23 -0.04 6.97 6.72 2fn2A8 HIS 24 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.61 2fn2A8 ASN 25 H -0.16 0.20 -0.08 -0.55 8.53 7.95 2fn2A8 ASN 25 HA -0.06 -0.10 0.21 -0.75 4.76 4.05 2fn2A8 ASN 25 HB2 -0.11 0.00 0.13 -0.04 2.88 2.86 2fn2A8 ASN 25 HB3 -0.07 0.07 0.00 -0.04 2.79 2.76 2fn2A8 ASN 25 HD21 -0.04 0.00 0.01 -0.04 7.03 6.96 2fn2A8 ASN 25 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 2fn2A8 TYR 26 H -0.08 0.24 0.19 -0.55 8.29 8.09 2fn2A8 TYR 26 HA 0.02 0.19 0.83 -0.75 4.56 4.85 2fn2A8 TYR 26 HB2 -0.49 0.11 0.29 -0.04 3.06 2.93 2fn2A8 TYR 26 HB3 0.22 -0.06 0.19 -0.04 2.98 3.28 2fn2A8 TYR 26 HD2 0.00 -0.01 0.14 -0.04 7.15 7.24 2fn2A8 TYR 26 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 2fn2A8 THR 27 H 0.28 0.13 0.20 -0.55 8.28 8.34 2fn2A8 THR 27 HA 0.27 0.05 0.82 -0.75 4.39 4.78 2fn2A8 THR 27 HB 0.04 0.02 0.01 -0.04 4.32 4.35 2fn2A8 THR 27 HG23 0.10 0.00 0.07 -0.04 1.22 1.35 2fn2A8 ASP 28 H 0.18 0.06 0.18 -0.55 8.40 8.27 2fn2A8 ASP 28 HA -0.39 0.18 0.55 -0.75 4.63 4.21 2fn2A8 ASP 28 HB2 -0.08 -0.03 -0.38 -0.04 2.71 2.18 2fn2A8 ASP 28 HB3 -0.07 0.10 0.01 -0.04 2.70 2.70 2fn2A8 CYS 29 H -0.20 0.12 0.13 -0.55 8.50 8.01 2fn2A8 CYS 29 HA -0.40 0.19 0.54 -0.75 4.58 4.16 2fn2A8 CYS 29 HB2 -0.15 -0.04 0.02 -0.04 2.97 2.76 2fn2A8 CYS 29 HB3 -0.19 0.04 -0.11 -0.04 2.97 2.68 2fn2A8 THR 30 H -0.75 0.61 0.31 -0.55 8.28 7.89 2fn2A8 THR 30 HA -0.22 0.16 0.78 -0.75 4.39 4.36 2fn2A8 THR 30 HB -0.56 0.14 -0.19 -0.04 4.32 3.67 2fn2A8 THR 30 HG23 -1.12 0.00 0.06 -0.04 1.22 0.11 2fn2A8 SER 31 H -0.04 0.26 0.09 -0.55 8.46 8.21 2fn2A8 SER 31 HA 0.28 0.12 0.83 -0.75 4.49 4.96 2fn2A8 SER 31 HB2 0.08 0.04 0.22 -0.04 3.95 4.25 2fn2A8 SER 31 HB3 0.07 0.15 0.00 -0.04 3.93 4.11 2fn2A8 GLU 32 H 0.23 0.15 -0.42 -0.55 8.60 8.02 2fn2A8 GLU 32 HA 0.11 0.15 0.50 -0.75 4.29 4.30 2fn2A8 GLU 32 HB2 0.32 -0.04 0.01 -0.04 2.09 2.34 2fn2A8 GLU 32 HB3 0.25 0.06 -0.00 -0.04 1.99 2.26 2fn2A8 GLU 32 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 2fn2A8 GLU 32 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.31 2fn2A8 GLY 33 H 0.37 0.01 -0.43 -0.55 8.43 7.83 2fn2A8 GLY 33 HA2 -0.05 0.25 0.61 -0.51 4.01 4.31 2fn2A8 GLY 33 HA3 -0.22 -0.02 0.25 -0.51 4.01 3.51 2fn2A8 ARG 34 H 0.04 0.29 -0.19 -0.55 8.46 8.05 2fn2A8 ARG 34 HA -0.06 0.13 0.76 -0.75 4.34 4.41 2fn2A8 ARG 34 HB2 0.09 0.14 0.04 -0.04 1.90 2.14 2fn2A8 ARG 34 HB3 0.10 -0.26 -0.07 -0.04 1.80 1.53 2fn2A8 ARG 34 HG2 0.41 -0.26 -0.08 -0.04 1.67 1.70 2fn2A8 ARG 34 HG3 0.25 0.25 -0.05 -0.04 1.67 2.08 2fn2A8 ARG 34 HD2 0.09 0.01 -0.04 -0.04 3.22 3.24 2fn2A8 ARG 34 HD3 0.51 -0.07 0.04 -0.04 3.22 3.65 2fn2A8 ARG 35 H -0.00 0.17 0.09 -0.55 8.46 8.17 2fn2A8 ARG 35 HA -0.01 0.18 0.48 -0.75 4.34 4.23 2fn2A8 ARG 35 HB2 0.02 -0.05 0.09 -0.04 1.90 1.93 2fn2A8 ARG 35 HB3 0.02 0.03 0.13 -0.04 1.80 1.93 2fn2A8 ARG 35 HG2 -0.06 0.01 -0.14 -0.04 1.67 1.44 2fn2A8 ARG 35 HG3 -0.03 0.00 -0.00 -0.04 1.67 1.60 2fn2A8 ARG 35 HD2 -0.00 -0.00 0.06 -0.04 3.22 3.23 2fn2A8 ARG 35 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 2fn2A8 ASP 36 H 0.05 -0.10 -0.78 -0.55 8.40 7.03 2fn2A8 ASP 36 HA 0.03 0.22 0.69 -0.75 4.63 4.82 2fn2A8 ASP 36 HB2 0.05 -0.01 -0.01 -0.04 2.71 2.70 2fn2A8 ASP 36 HB3 0.05 0.13 -0.10 -0.04 2.70 2.73 2fn2A8 ASN 37 H 0.08 0.05 -0.00 -0.55 8.53 8.12 2fn2A8 ASN 37 HA 0.06 0.11 0.36 -0.75 4.76 4.54 2fn2A8 ASN 37 HB2 0.04 0.12 -0.69 -0.04 2.88 2.31 2fn2A8 ASN 37 HB3 0.04 -0.08 -0.05 -0.04 2.79 2.66 2fn2A8 ASN 37 HD21 0.03 0.33 0.20 -0.04 7.03 7.55 2fn2A8 ASN 37 HD22 0.02 -0.06 0.05 -0.04 7.74 7.71 2fn2A8 MET 38 H 0.07 0.08 0.06 -0.55 8.47 8.14 2fn2A8 MET 38 HA 0.07 0.02 0.34 -0.75 4.52 4.19 2fn2A8 MET 38 HB2 0.08 0.01 0.12 -0.04 2.15 2.31 2fn2A8 MET 38 HB3 0.18 -0.04 -0.00 -0.04 2.03 2.12 2fn2A8 MET 38 HG2 0.14 0.05 -0.14 -0.04 2.63 2.64 2fn2A8 MET 38 HG3 0.06 0.01 0.04 -0.04 2.56 2.63 2fn2A8 MET 38 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.01 2fn2A8 LYS 39 H 0.05 0.08 0.14 -0.55 8.42 8.14 2fn2A8 LYS 39 HA 0.07 0.05 0.29 -0.75 4.32 3.98 2fn2A8 LYS 39 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 2fn2A8 LYS 39 HB3 -0.08 0.01 -0.05 -0.04 1.79 1.64 2fn2A8 LYS 39 HG2 -0.19 -0.02 -0.76 -0.04 1.46 0.45 2fn2A8 LYS 39 HG3 -0.08 -0.06 -0.49 -0.04 1.46 0.79 2fn2A8 LYS 39 HD2 -0.05 0.03 -0.06 -0.04 1.69 1.58 2fn2A8 LYS 39 HD3 -0.06 0.04 -0.08 -0.04 1.68 1.54 2fn2A8 LYS 39 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2fn2A8 LYS 39 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 2fn2A8 TRP 40 H 0.05 0.33 0.23 -0.55 7.97 8.04 2fn2A8 TRP 40 HA 0.02 -0.01 0.79 -0.75 4.62 4.67 2fn2A8 TRP 40 HB2 0.01 0.24 0.25 -0.04 3.23 3.69 2fn2A8 TRP 40 HB3 0.02 -0.02 0.08 -0.04 3.23 3.26 2fn2A8 TRP 40 HD1 -0.08 -0.05 0.17 -0.04 7.22 7.22 2fn2A8 TRP 40 HE1 -0.23 -0.39 -0.08 -0.04 10.20 9.46 2fn2A8 TRP 40 HE3 0.07 -0.06 -0.28 -0.04 7.59 7.29 2fn2A8 TRP 40 HZ2 -2.00 0.01 -0.10 -0.04 7.44 5.32 2fn2A8 TRP 40 HZ3 0.45 -0.04 -0.15 -0.04 7.13 7.34 2fn2A8 TRP 40 HH2 -1.31 -0.04 -0.06 -0.04 7.19 5.75 2fn2A8 CYS 41 H 0.30 0.33 -0.07 -0.55 8.50 8.52 2fn2A8 CYS 41 HA -0.97 0.11 0.68 -0.75 4.58 3.65 2fn2A8 CYS 41 HB2 -0.28 0.04 -0.42 -0.04 2.97 2.27 2fn2A8 CYS 41 HB3 -0.12 0.03 -0.23 -0.04 2.97 2.61 2fn2A8 GLY 42 H -1.64 0.19 0.14 -0.55 8.43 6.57 2fn2A8 GLY 42 HA2 0.48 0.03 0.67 -0.51 4.01 4.68 2fn2A8 GLY 42 HA3 0.47 0.02 0.36 -0.51 4.01 4.36 2fn2A8 THR 43 H 0.10 0.39 0.23 -0.55 8.28 8.45 2fn2A8 THR 43 HA 0.01 0.22 0.62 -0.75 4.39 4.49 2fn2A8 THR 43 HB -0.02 0.03 -0.04 -0.04 4.32 4.25 2fn2A8 THR 43 HG23 -0.03 -0.03 -0.40 -0.04 1.22 0.72 2fn2A8 THR 44 H 0.13 -0.03 -0.06 -0.55 8.28 7.78 2fn2A8 THR 44 HA -0.03 0.27 0.71 -0.75 4.39 4.59 2fn2A8 THR 44 HB 0.07 -0.25 -0.05 -0.04 4.32 4.05 2fn2A8 THR 44 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 2fn2A8 GLN 45 H 0.01 0.14 0.10 -0.55 8.47 8.18 2fn2A8 GLN 45 HA 0.20 0.28 0.78 -0.75 4.36 4.87 2fn2A8 GLN 45 HB2 -0.05 -0.02 0.09 -0.04 2.15 2.13 2fn2A8 GLN 45 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 2fn2A8 GLN 45 HG2 0.16 0.09 0.06 -0.04 2.40 2.67 2fn2A8 GLN 45 HG3 -0.50 0.07 -0.16 -0.04 2.39 1.75 2fn2A8 GLN 45 HE21 -0.17 -0.05 -0.03 -0.04 6.97 6.68 2fn2A8 GLN 45 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 2fn2A8 ASN 46 H 0.11 0.05 -0.10 -0.55 8.53 8.03 2fn2A8 ASN 46 HA 0.14 0.20 0.90 -0.75 4.76 5.24 2fn2A8 ASN 46 HB2 0.06 0.04 -0.05 -0.04 2.88 2.89 2fn2A8 ASN 46 HB3 0.08 -0.06 0.18 -0.04 2.79 2.95 2fn2A8 ASN 46 HD21 0.05 0.02 -0.10 -0.04 7.03 6.96 2fn2A8 ASN 46 HD22 0.05 0.04 -0.00 -0.04 7.74 7.78 2fn2A8 TYR 47 H 0.36 0.53 -0.06 -0.55 8.29 8.57 2fn2A8 TYR 47 HA 0.22 -0.14 0.43 -0.75 4.56 4.32 2fn2A8 TYR 47 HB2 0.39 0.17 0.15 -0.04 3.06 3.72 2fn2A8 TYR 47 HB3 0.27 -0.22 0.32 -0.04 2.98 3.31 2fn2A8 TYR 47 HD2 0.51 0.05 -0.13 -0.04 7.15 7.54 2fn2A8 TYR 47 HE2 0.20 0.06 -0.10 -0.04 6.85 6.96 2fn2A8 ASP 48 H 0.25 0.10 -0.39 -0.55 8.40 7.81 2fn2A8 ASP 48 HA 0.21 0.09 0.40 -0.75 4.63 4.57 2fn2A8 ASP 48 HB2 0.12 -0.14 0.04 -0.04 2.71 2.69 2fn2A8 ASP 48 HB3 0.08 0.12 -0.07 -0.04 2.70 2.80 2fn2A8 ALA 49 H 0.11 0.12 -0.18 -0.55 8.40 7.90 2fn2A8 ALA 49 HA 0.05 0.18 0.65 -0.75 4.34 4.46 2fn2A8 ALA 49 HB3 0.04 -0.03 0.07 -0.04 1.41 1.46 2fn2A8 ASP 50 H 0.08 0.09 -0.47 -0.55 8.40 7.55 2fn2A8 ASP 50 HA -0.00 0.23 0.87 -0.75 4.63 4.97 2fn2A8 ASP 50 HB2 -0.01 -0.25 -0.04 -0.04 2.71 2.37 2fn2A8 ASP 50 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 2fn2A8 GLN 51 H -0.15 -0.02 0.27 -0.55 8.47 8.02 2fn2A8 GLN 51 HA -0.59 -0.05 0.38 -0.75 4.36 3.33 2fn2A8 GLN 51 HB2 0.01 0.04 -0.68 -0.04 2.15 1.48 2fn2A8 GLN 51 HB3 -0.02 0.04 0.42 -0.04 2.02 2.41 2fn2A8 GLN 51 HG2 0.27 -0.06 0.06 -0.04 2.40 2.63 2fn2A8 GLN 51 HG3 0.10 0.02 0.00 -0.04 2.39 2.47 2fn2A8 GLN 51 HE21 0.12 -0.01 0.00 -0.04 6.97 7.05 2fn2A8 GLN 51 HE22 0.06 -0.01 0.00 -0.04 7.69 7.70 2fn2A8 LYS 52 H -0.60 -0.02 0.04 -0.55 8.42 7.29 2fn2A8 LYS 52 HA -0.09 0.30 0.91 -0.75 4.32 4.68 2fn2A8 LYS 52 HB2 -0.08 -0.21 0.07 -0.04 1.87 1.61 2fn2A8 LYS 52 HB3 -0.10 0.13 0.02 -0.04 1.79 1.81 2fn2A8 LYS 52 HG2 -0.11 -0.14 -1.06 -0.04 1.46 0.11 2fn2A8 LYS 52 HG3 -0.06 -0.02 -0.18 -0.04 1.46 1.15 2fn2A8 LYS 52 HD2 -0.09 0.20 0.10 -0.04 1.69 1.87 2fn2A8 LYS 52 HD3 -0.06 0.23 -0.12 -0.04 1.68 1.69 2fn2A8 LYS 52 HE2 -0.04 -0.08 -0.08 -0.04 2.99 2.75 2fn2A8 LYS 52 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2fn2A8 PHE 53 H -0.06 0.26 0.11 -0.55 8.34 8.10 2fn2A8 PHE 53 HA 0.21 0.11 0.93 -0.75 4.62 5.11 2fn2A8 PHE 53 HB2 0.09 0.01 -0.03 -0.04 3.15 3.18 2fn2A8 PHE 53 HB3 0.06 -0.01 -0.17 -0.04 3.06 2.90 2fn2A8 PHE 53 HD2 -0.24 0.05 -0.08 -0.04 7.28 6.97 2fn2A8 PHE 53 HE2 -0.22 0.05 -0.04 -0.04 7.38 7.13 2fn2A8 PHE 53 HZ -0.15 0.06 -0.05 -0.04 7.32 7.14 2fn2A8 GLY 54 H 0.28 0.43 0.14 -0.55 8.43 8.73 2fn2A8 GLY 54 HA2 -0.69 -0.05 0.71 -0.51 4.01 3.47 2fn2A8 GLY 54 HA3 -0.18 0.04 0.33 -0.51 4.01 3.69 2fn2A8 PHE 55 H 0.06 0.08 0.17 -0.55 8.34 8.10 2fn2A8 PHE 55 HA 0.18 0.19 0.91 -0.75 4.62 5.15 2fn2A8 PHE 55 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 2fn2A8 PHE 55 HB3 0.06 0.04 0.05 -0.04 3.06 3.17 2fn2A8 PHE 55 HD2 0.06 -0.01 -0.00 -0.04 7.28 7.28 2fn2A8 PHE 55 HE2 0.03 -0.10 -0.05 -0.04 7.38 7.22 2fn2A8 PHE 55 HZ 0.02 0.11 -0.12 -0.04 7.32 7.29 2fn2A8 CYS 56 H 0.21 0.32 0.10 -0.55 8.50 8.57 2fn2A8 CYS 56 HA 0.04 0.21 0.74 -0.75 4.58 4.82 2fn2A8 CYS 56 HB2 -0.03 0.02 -0.31 -0.04 2.97 2.61 2fn2A8 CYS 56 HB3 -0.02 -0.05 0.12 -0.04 2.97 2.98 2fn2A8 PRO 57 HA 0.03 -0.01 0.34 -0.51 4.44 4.29 2fn2A8 PRO 57 HB2 0.02 0.06 0.14 -0.04 2.28 2.46 2fn2A8 PRO 57 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2fn2A8 PRO 57 HG2 0.06 0.14 0.03 -0.04 2.03 2.22 2fn2A8 PRO 57 HG3 0.06 -0.01 0.00 -0.04 2.03 2.04 2fn2A8 PRO 57 HD2 0.11 0.33 -0.52 -0.04 3.68 3.57 2fn2A8 PRO 57 HD3 0.22 -0.16 -0.45 -0.04 3.65 3.22 2fn2A8 MET 58 H 0.01 0.15 0.15 -0.55 8.47 8.23 2fn2A8 MET 58 HA 0.01 0.15 0.73 -0.75 4.52 4.65 2fn2A8 MET 58 HB2 -0.01 0.06 -0.27 -0.04 2.15 1.88 2fn2A8 MET 58 HB3 -0.02 -0.02 0.21 -0.04 2.03 2.16 2fn2A8 MET 58 HG2 0.00 -0.05 -0.12 -0.04 2.63 2.42 2fn2A8 MET 58 HG3 -0.03 -0.03 -0.05 -0.04 2.56 2.41 2fn2A8 MET 58 HE3 -0.02 -0.04 -0.00 -0.04 2.10 2.00 2fn2A8 ALA 59 H 0.00 0.10 -0.10 -0.55 8.40 7.85 2fn2A8 ALA 59 HA -0.00 0.15 0.42 -0.75 4.34 4.16 2fn2A8 ALA 59 HB3 -0.00 0.02 0.05 -0.04 1.41 1.43