============================================================================= 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 -7.277 3.080 -2.929 -99.200 -91.000 PHE 17 1.000 -1.458 1.829 -5.064 -99.200 -91.000 PHE 19 1.000 -0.719 3.829 0.632 -99.200 -91.000 TYR 21 0.840 2.312 4.220 5.867 -99.200 -91.000 HIS 24 0.900 3.808 11.465 3.085 -99.200 -91.000 TYR 26 0.840 3.866 8.223 1.052 -99.200 -91.000 TRP 40 1.040 4.869 -0.657 2.458 -99.200 -91.000 TRP6 40 1.020 2.982 0.541 3.322 -99.200 -91.000 TYR 47 0.840 -1.800 1.627 6.580 -99.200 -91.000 PHE 53 1.000 0.698 -4.778 5.600 -99.200 -91.000 PHE 55 1.000 3.250 -8.407 0.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A5 VAL 1 HA -0.01 -0.05 0.17 -0.75 4.13 3.49 2fn2A5 VAL 1 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 2fn2A5 VAL 1 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.94 2fn2A5 VAL 1 HG23 0.01 -0.00 0.08 -0.04 0.95 0.99 2fn2A5 LEU 2 H 0.01 0.16 0.05 -0.55 8.37 8.04 2fn2A5 LEU 2 HA 0.04 0.17 0.89 -0.75 4.35 4.69 2fn2A5 LEU 2 HB2 0.02 0.02 0.03 -0.04 1.64 1.66 2fn2A5 LEU 2 HB3 0.02 -0.05 0.11 -0.04 1.64 1.68 2fn2A5 LEU 2 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 2fn2A5 LEU 2 HD13 0.02 0.05 -0.16 -0.04 0.93 0.80 2fn2A5 LEU 2 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2fn2A5 VAL 3 H 0.07 0.24 -0.04 -0.55 8.24 7.95 2fn2A5 VAL 3 HA 0.05 0.27 0.72 -0.75 4.13 4.41 2fn2A5 VAL 3 HB 0.18 0.01 0.10 -0.04 2.12 2.37 2fn2A5 VAL 3 HG13 0.11 -0.01 -0.14 -0.04 0.97 0.89 2fn2A5 VAL 3 HG23 -0.01 0.04 -0.28 -0.04 0.95 0.65 2fn2A5 GLN 4 H 0.05 0.32 -0.06 -0.55 8.47 8.23 2fn2A5 GLN 4 HA 0.05 0.00 0.75 -0.75 4.36 4.41 2fn2A5 GLN 4 HB2 0.03 0.03 0.07 -0.04 2.15 2.25 2fn2A5 GLN 4 HB3 0.03 0.04 -0.08 -0.04 2.02 1.97 2fn2A5 GLN 4 HG2 0.03 -0.00 -0.08 -0.04 2.40 2.31 2fn2A5 GLN 4 HG3 0.04 -0.08 -0.25 -0.04 2.39 2.06 2fn2A5 GLN 4 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.87 2fn2A5 GLN 4 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2fn2A5 THR 5 H 0.04 0.45 0.29 -0.55 8.28 8.51 2fn2A5 THR 5 HA 0.12 0.24 0.92 -0.75 4.39 4.91 2fn2A5 THR 5 HB 0.19 0.16 0.12 -0.04 4.32 4.75 2fn2A5 THR 5 HG23 0.01 0.09 0.09 -0.04 1.22 1.37 2fn2A5 ARG 6 H 0.19 0.14 0.04 -0.55 8.46 8.28 2fn2A5 ARG 6 HA 0.03 -0.08 0.52 -0.75 4.34 4.05 2fn2A5 ARG 6 HB2 0.01 0.08 0.01 -0.04 1.90 1.96 2fn2A5 ARG 6 HB3 0.02 0.17 -0.16 -0.04 1.80 1.79 2fn2A5 ARG 6 HG2 0.02 0.03 -0.26 -0.04 1.67 1.41 2fn2A5 ARG 6 HG3 0.00 -0.04 0.14 -0.04 1.67 1.74 2fn2A5 ARG 6 HD2 -0.02 0.01 0.03 -0.04 3.22 3.19 2fn2A5 ARG 6 HD3 -0.00 0.05 -0.05 -0.04 3.22 3.18 2fn2A5 GLY 7 H 0.04 -0.06 0.03 -0.55 8.43 7.89 2fn2A5 GLY 7 HA2 0.05 0.12 0.33 -0.51 4.01 4.01 2fn2A5 GLY 7 HA3 0.19 0.15 0.56 -0.51 4.01 4.39 2fn2A5 GLY 8 H 0.04 -0.10 0.11 -0.55 8.43 7.94 2fn2A5 GLY 8 HA2 -0.59 0.15 0.41 -0.51 4.01 3.47 2fn2A5 GLY 8 HA3 -1.04 0.15 0.55 -0.51 4.01 3.15 2fn2A5 ASN 9 H -0.67 0.43 0.33 -0.55 8.53 8.06 2fn2A5 ASN 9 HA -0.16 0.31 0.89 -0.75 4.76 5.06 2fn2A5 ASN 9 HB2 -0.26 -0.23 0.20 -0.04 2.88 2.54 2fn2A5 ASN 9 HB3 -0.10 0.16 0.20 -0.04 2.79 3.01 2fn2A5 ASN 9 HD21 0.10 0.14 -0.05 -0.04 7.03 7.18 2fn2A5 ASN 9 HD22 0.35 0.02 -0.05 -0.04 7.74 8.03 2fn2A5 SER 10 H -0.23 -0.05 0.02 -0.55 8.46 7.66 2fn2A5 SER 10 HA -0.09 0.27 0.53 -0.75 4.49 4.45 2fn2A5 SER 10 HB2 -0.14 -0.11 0.00 -0.04 3.95 3.66 2fn2A5 SER 10 HB3 -0.07 -0.09 -0.11 -0.04 3.93 3.62 2fn2A5 ASN 11 H -0.09 -0.00 -0.47 -0.55 8.53 7.42 2fn2A5 ASN 11 HA -0.03 0.01 0.15 -0.75 4.76 4.15 2fn2A5 ASN 11 HB2 -0.04 0.01 -0.56 -0.04 2.88 2.25 2fn2A5 ASN 11 HB3 -0.03 0.14 0.02 -0.04 2.79 2.88 2fn2A5 ASN 11 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 2fn2A5 ASN 11 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2fn2A5 GLY 12 H -0.03 -0.26 -0.77 -0.55 8.43 6.82 2fn2A5 GLY 12 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 2fn2A5 GLY 12 HA3 -0.01 0.24 0.95 -0.51 4.01 4.68 2fn2A5 ALA 13 H -0.01 0.23 0.19 -0.55 8.40 8.27 2fn2A5 ALA 13 HA -0.01 0.14 0.65 -0.75 4.34 4.37 2fn2A5 ALA 13 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.25 2fn2A5 LEU 14 H 0.00 0.17 0.16 -0.55 8.37 8.15 2fn2A5 LEU 14 HA 0.03 -0.08 0.75 -0.75 4.35 4.29 2fn2A5 LEU 14 HB2 0.02 -0.06 0.14 -0.04 1.64 1.70 2fn2A5 LEU 14 HB3 0.03 0.10 0.08 -0.04 1.64 1.81 2fn2A5 LEU 14 HG 0.04 -0.11 -0.22 -0.04 1.64 1.31 2fn2A5 LEU 14 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.87 2fn2A5 LEU 14 HD23 0.09 0.07 -0.11 -0.04 0.89 0.90 2fn2A5 CYS 15 H 0.04 0.39 0.33 -0.55 8.50 8.72 2fn2A5 CYS 15 HA -0.14 -0.05 0.26 -0.75 4.58 3.90 2fn2A5 CYS 15 HB2 0.08 0.14 0.12 -0.04 2.97 3.26 2fn2A5 CYS 15 HB3 0.07 0.03 -0.10 -0.04 2.97 2.92 2fn2A5 HIS 16 H -0.71 0.49 0.27 -0.55 8.41 7.92 2fn2A5 HIS 16 HA -0.09 0.13 0.72 -0.75 4.63 4.63 2fn2A5 HIS 16 HB2 -0.06 0.02 -0.03 -0.04 3.26 3.15 2fn2A5 HIS 16 HB3 -0.16 -0.01 -0.26 -0.04 3.20 2.72 2fn2A5 HIS 16 HD2 -0.06 -0.18 -0.73 -0.04 6.97 5.96 2fn2A5 HIS 16 HE1 0.06 0.06 -0.23 -0.04 7.75 7.60 2fn2A5 PHE 17 H 0.36 0.26 0.14 -0.55 8.34 8.54 2fn2A5 PHE 17 HA -0.14 0.01 0.43 -0.75 4.62 4.16 2fn2A5 PHE 17 HB2 0.04 0.03 -0.05 -0.04 3.15 3.13 2fn2A5 PHE 17 HB3 0.06 -0.04 0.08 -0.04 3.06 3.11 2fn2A5 PHE 17 HD2 0.02 0.05 -0.23 -0.04 7.28 7.08 2fn2A5 PHE 17 HE2 -0.23 -0.01 -0.29 -0.04 7.38 6.82 2fn2A5 PHE 17 HZ -0.17 -0.05 -0.20 -0.04 7.32 6.86 2fn2A5 PRO 18 HA 0.34 0.16 0.37 -0.51 4.44 4.80 2fn2A5 PRO 18 HB2 0.11 -0.04 -0.23 -0.04 2.28 2.07 2fn2A5 PRO 18 HB3 0.14 -0.01 -0.17 -0.04 2.02 1.94 2fn2A5 PRO 18 HG2 0.10 0.01 0.04 -0.04 2.03 2.14 2fn2A5 PRO 18 HG3 0.11 0.04 0.05 -0.04 2.03 2.18 2fn2A5 PRO 18 HD2 0.19 0.06 0.23 -0.04 3.68 4.11 2fn2A5 PRO 18 HD3 0.16 0.15 0.33 -0.04 3.65 4.25 2fn2A5 PHE 19 H 0.42 0.55 0.16 -0.55 8.34 8.91 2fn2A5 PHE 19 HA -0.06 0.20 0.92 -0.75 4.62 4.93 2fn2A5 PHE 19 HB2 -0.16 0.03 0.06 -0.04 3.15 3.04 2fn2A5 PHE 19 HB3 -0.55 0.33 0.01 -0.04 3.06 2.81 2fn2A5 PHE 19 HD2 0.20 0.13 0.13 -0.04 7.28 7.70 2fn2A5 PHE 19 HE2 0.10 0.09 0.03 -0.04 7.38 7.57 2fn2A5 PHE 19 HZ -0.78 -0.00 0.04 -0.04 7.32 6.54 2fn2A5 LEU 20 H 0.07 0.35 -0.07 -0.55 8.37 8.17 2fn2A5 LEU 20 HA -0.12 0.02 0.12 -0.75 4.35 3.62 2fn2A5 LEU 20 HB2 0.03 0.22 0.11 -0.04 1.64 1.96 2fn2A5 LEU 20 HB3 0.09 -0.22 0.19 -0.04 1.64 1.65 2fn2A5 LEU 20 HG 0.02 -0.25 -0.21 -0.04 1.64 1.16 2fn2A5 LEU 20 HD13 -0.07 0.03 -0.25 -0.04 0.93 0.60 2fn2A5 LEU 20 HD23 0.02 0.06 -0.01 -0.04 0.89 0.91 2fn2A5 TYR 21 H -0.12 0.52 0.02 -0.55 8.29 8.16 2fn2A5 TYR 21 HA -0.05 0.04 0.89 -0.75 4.56 4.68 2fn2A5 TYR 21 HB2 -0.54 0.04 -0.00 -0.04 3.06 2.52 2fn2A5 TYR 21 HB3 -0.08 0.16 0.27 -0.04 2.98 3.28 2fn2A5 TYR 21 HD2 -0.39 -0.06 0.02 -0.04 7.15 6.68 2fn2A5 TYR 21 HE2 -0.09 -0.01 -0.08 -0.04 6.85 6.63 2fn2A5 ASN 22 H 0.04 0.12 0.03 -0.55 8.53 8.18 2fn2A5 ASN 22 HA -0.11 0.06 0.28 -0.75 4.76 4.25 2fn2A5 ASN 22 HB2 -1.12 -0.02 -0.73 -0.04 2.88 0.96 2fn2A5 ASN 22 HB3 -0.31 0.08 0.22 -0.04 2.79 2.73 2fn2A5 ASN 22 HD21 -0.23 0.03 -0.00 -0.04 7.03 6.78 2fn2A5 ASN 22 HD22 -0.13 0.02 -0.01 -0.04 7.74 7.57 2fn2A5 ASN 23 H -0.01 -0.08 -0.36 -0.55 8.53 7.53 2fn2A5 ASN 23 HA -0.04 -0.04 0.18 -0.75 4.76 4.11 2fn2A5 ASN 23 HB2 -0.05 -0.07 -0.69 -0.04 2.88 2.04 2fn2A5 ASN 23 HB3 -0.07 0.12 0.28 -0.04 2.79 3.07 2fn2A5 ASN 23 HD21 -0.07 0.04 0.07 -0.04 7.03 7.03 2fn2A5 ASN 23 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 2fn2A5 HIS 24 H -0.03 -0.10 -0.60 -0.55 8.41 7.13 2fn2A5 HIS 24 HA -0.26 0.21 0.78 -0.75 4.63 4.60 2fn2A5 HIS 24 HB2 -0.14 0.16 -0.22 -0.04 3.26 3.02 2fn2A5 HIS 24 HB3 -0.07 -0.07 0.22 -0.04 3.20 3.24 2fn2A5 HIS 24 HD2 -0.05 0.04 -0.04 -0.04 6.97 6.88 2fn2A5 HIS 24 HE1 -0.20 -0.01 -0.03 -0.04 7.75 7.46 2fn2A5 ASN 25 H -0.19 0.22 -0.09 -0.55 8.53 7.93 2fn2A5 ASN 25 HA -0.14 -0.05 0.06 -0.75 4.76 3.88 2fn2A5 ASN 25 HB2 -0.11 0.03 0.12 -0.04 2.88 2.87 2fn2A5 ASN 25 HB3 -0.05 0.04 0.00 -0.04 2.79 2.74 2fn2A5 ASN 25 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.95 2fn2A5 ASN 25 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.65 2fn2A5 TYR 26 H -0.26 0.43 0.40 -0.55 8.29 8.30 2fn2A5 TYR 26 HA 0.06 0.09 0.75 -0.75 4.56 4.70 2fn2A5 TYR 26 HB2 -0.34 0.04 0.36 -0.04 3.06 3.08 2fn2A5 TYR 26 HB3 0.21 0.12 0.13 -0.04 2.98 3.40 2fn2A5 TYR 26 HD2 -0.08 -0.02 0.12 -0.04 7.15 7.13 2fn2A5 TYR 26 HE2 -0.27 0.02 0.01 -0.04 6.85 6.57 2fn2A5 THR 27 H 0.16 0.23 0.17 -0.55 8.28 8.29 2fn2A5 THR 27 HA 0.28 -0.03 0.60 -0.75 4.39 4.49 2fn2A5 THR 27 HB 0.07 0.03 0.03 -0.04 4.32 4.40 2fn2A5 THR 27 HG23 0.09 0.01 0.05 -0.04 1.22 1.33 2fn2A5 ASP 28 H 0.24 0.00 -0.38 -0.55 8.40 7.71 2fn2A5 ASP 28 HA -0.35 0.21 0.74 -0.75 4.63 4.48 2fn2A5 ASP 28 HB2 -0.02 -0.06 -0.21 -0.04 2.71 2.38 2fn2A5 ASP 28 HB3 -0.03 0.09 -0.04 -0.04 2.70 2.67 2fn2A5 CYS 29 H -0.21 0.12 0.08 -0.55 8.50 7.95 2fn2A5 CYS 29 HA -0.26 0.15 0.60 -0.75 4.58 4.32 2fn2A5 CYS 29 HB2 -0.14 -0.02 -0.05 -0.04 2.97 2.72 2fn2A5 CYS 29 HB3 -0.17 0.03 -0.20 -0.04 2.97 2.59 2fn2A5 THR 30 H -0.82 0.54 0.35 -0.55 8.28 7.80 2fn2A5 THR 30 HA -0.27 0.21 0.93 -0.75 4.39 4.50 2fn2A5 THR 30 HB -0.68 0.13 -0.09 -0.04 4.32 3.64 2fn2A5 THR 30 HG23 -1.03 0.01 0.11 -0.04 1.22 0.27 2fn2A5 SER 31 H -0.08 0.30 0.13 -0.55 8.46 8.27 2fn2A5 SER 31 HA 0.27 0.11 0.87 -0.75 4.49 4.99 2fn2A5 SER 31 HB2 0.09 -0.26 0.31 -0.04 3.95 4.04 2fn2A5 SER 31 HB3 0.05 0.23 0.12 -0.04 3.93 4.29 2fn2A5 GLU 32 H 0.18 0.16 -0.45 -0.55 8.60 7.94 2fn2A5 GLU 32 HA 0.09 0.13 0.37 -0.75 4.29 4.13 2fn2A5 GLU 32 HB2 0.06 0.01 0.07 -0.04 2.09 2.19 2fn2A5 GLU 32 HB3 0.39 -0.01 -0.01 -0.04 1.99 2.32 2fn2A5 GLU 32 HG2 0.09 0.04 0.14 -0.04 2.34 2.57 2fn2A5 GLU 32 HG3 0.08 0.03 0.01 -0.04 2.34 2.42 2fn2A5 GLY 33 H 0.45 -0.07 -0.66 -0.55 8.43 7.59 2fn2A5 GLY 33 HA2 -0.03 0.28 0.80 -0.51 4.01 4.55 2fn2A5 GLY 33 HA3 -0.25 -0.02 0.21 -0.51 4.01 3.44 2fn2A5 ARG 34 H 0.15 0.16 -0.23 -0.55 8.46 7.99 2fn2A5 ARG 34 HA 0.03 0.26 0.89 -0.75 4.34 4.77 2fn2A5 ARG 34 HB2 0.16 -0.05 0.25 -0.04 1.90 2.21 2fn2A5 ARG 34 HB3 0.12 -0.06 0.03 -0.04 1.80 1.85 2fn2A5 ARG 34 HG2 0.09 0.15 -0.26 -0.04 1.67 1.61 2fn2A5 ARG 34 HG3 0.32 -0.16 -0.18 -0.04 1.67 1.60 2fn2A5 ARG 34 HD2 0.51 -0.01 -0.24 -0.04 3.22 3.43 2fn2A5 ARG 34 HD3 0.29 0.14 -0.30 -0.04 3.22 3.31 2fn2A5 ARG 35 H 0.09 0.16 0.25 -0.55 8.46 8.42 2fn2A5 ARG 35 HA 0.04 0.01 0.32 -0.75 4.34 3.96 2fn2A5 ARG 35 HB2 0.03 0.23 -0.53 -0.04 1.90 1.59 2fn2A5 ARG 35 HB3 0.03 -0.00 0.16 -0.04 1.80 1.94 2fn2A5 ARG 35 HG2 0.04 -0.02 0.04 -0.04 1.67 1.68 2fn2A5 ARG 35 HG3 0.04 0.01 -0.22 -0.04 1.67 1.47 2fn2A5 ARG 35 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 2fn2A5 ARG 35 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2fn2A5 ASP 36 H 0.06 -0.17 -0.59 -0.55 8.40 7.15 2fn2A5 ASP 36 HA 0.03 0.24 0.81 -0.75 4.63 4.94 2fn2A5 ASP 36 HB2 0.03 0.02 0.02 -0.04 2.71 2.75 2fn2A5 ASP 36 HB3 0.04 0.16 -0.06 -0.04 2.70 2.79 2fn2A5 ASN 37 H 0.06 -0.03 0.02 -0.55 8.53 8.03 2fn2A5 ASN 37 HA 0.03 0.10 0.38 -0.75 4.76 4.51 2fn2A5 ASN 37 HB2 0.03 0.09 -0.71 -0.04 2.88 2.24 2fn2A5 ASN 37 HB3 0.03 -0.08 -0.04 -0.04 2.79 2.66 2fn2A5 ASN 37 HD21 0.02 -0.03 0.06 -0.04 7.03 7.04 2fn2A5 ASN 37 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2fn2A5 MET 38 H 0.06 0.04 0.08 -0.55 8.47 8.11 2fn2A5 MET 38 HA 0.05 0.19 0.55 -0.75 4.52 4.56 2fn2A5 MET 38 HB2 0.13 -0.02 0.03 -0.04 2.15 2.25 2fn2A5 MET 38 HB3 0.10 -0.02 0.15 -0.04 2.03 2.22 2fn2A5 MET 38 HG2 0.04 0.06 -0.06 -0.04 2.63 2.63 2fn2A5 MET 38 HG3 0.05 -0.03 0.03 -0.04 2.56 2.57 2fn2A5 MET 38 HE3 0.02 0.01 0.00 -0.04 2.10 2.09 2fn2A5 LYS 39 H 0.11 0.21 0.16 -0.55 8.42 8.33 2fn2A5 LYS 39 HA 0.14 0.07 0.66 -0.75 4.32 4.44 2fn2A5 LYS 39 HB2 -0.00 0.06 -0.33 -0.04 1.87 1.57 2fn2A5 LYS 39 HB3 -0.04 0.05 -0.16 -0.04 1.79 1.60 2fn2A5 LYS 39 HG2 -0.25 0.03 -0.55 -0.04 1.46 0.66 2fn2A5 LYS 39 HG3 -0.05 -0.07 -0.59 -0.04 1.46 0.71 2fn2A5 LYS 39 HD2 -0.09 0.07 -0.26 -0.04 1.69 1.36 2fn2A5 LYS 39 HD3 -0.13 0.07 -0.20 -0.04 1.68 1.37 2fn2A5 LYS 39 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.79 2fn2A5 LYS 39 HE3 -0.02 0.07 -0.13 -0.04 2.99 2.86 2fn2A5 TRP 40 H -0.11 0.38 0.18 -0.55 7.97 7.86 2fn2A5 TRP 40 HA 0.02 0.03 0.97 -0.75 4.62 4.88 2fn2A5 TRP 40 HB2 -0.06 0.28 0.30 -0.04 3.23 3.71 2fn2A5 TRP 40 HB3 -0.02 -0.08 -0.02 -0.04 3.23 3.08 2fn2A5 TRP 40 HD1 -0.04 -0.16 0.15 -0.04 7.22 7.13 2fn2A5 TRP 40 HE1 -0.10 -0.43 -0.04 -0.04 10.20 9.59 2fn2A5 TRP 40 HE3 -0.02 0.25 0.12 -0.04 7.59 7.90 2fn2A5 TRP 40 HZ2 -0.47 -0.02 -0.09 -0.04 7.44 6.82 2fn2A5 TRP 40 HZ3 0.19 -0.02 -0.16 -0.04 7.13 7.10 2fn2A5 TRP 40 HH2 -2.57 -0.04 -0.07 -0.04 7.19 4.46 2fn2A5 CYS 41 H 0.24 0.46 0.17 -0.55 8.50 8.82 2fn2A5 CYS 41 HA -0.93 0.16 0.73 -0.75 4.58 3.79 2fn2A5 CYS 41 HB2 -0.37 0.06 0.06 -0.04 2.97 2.67 2fn2A5 CYS 41 HB3 0.07 0.06 -0.28 -0.04 2.97 2.78 2fn2A5 GLY 42 H -1.61 0.32 0.21 -0.55 8.43 6.81 2fn2A5 GLY 42 HA2 0.04 0.20 1.25 -0.51 4.01 4.98 2fn2A5 GLY 42 HA3 -0.12 0.01 0.41 -0.51 4.01 3.80 2fn2A5 THR 43 H -0.08 0.45 0.05 -0.55 8.28 8.15 2fn2A5 THR 43 HA -0.12 0.14 0.60 -0.75 4.39 4.26 2fn2A5 THR 43 HB -0.06 0.11 -0.04 -0.04 4.32 4.28 2fn2A5 THR 43 HG23 -0.13 -0.05 -0.37 -0.04 1.22 0.63 2fn2A5 THR 44 H 0.05 0.01 -0.29 -0.55 8.28 7.50 2fn2A5 THR 44 HA 0.14 0.32 0.79 -0.75 4.39 4.89 2fn2A5 THR 44 HB 0.02 0.16 -0.19 -0.04 4.32 4.27 2fn2A5 THR 44 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2fn2A5 GLN 45 H 0.15 0.19 0.07 -0.55 8.47 8.34 2fn2A5 GLN 45 HA 0.57 0.31 0.75 -0.75 4.36 5.23 2fn2A5 GLN 45 HB2 0.07 0.00 0.06 -0.04 2.15 2.24 2fn2A5 GLN 45 HB3 0.11 -0.00 0.00 -0.04 2.02 2.09 2fn2A5 GLN 45 HG2 0.20 -0.00 0.08 -0.04 2.40 2.64 2fn2A5 GLN 45 HG3 0.15 0.10 -0.07 -0.04 2.39 2.52 2fn2A5 GLN 45 HE21 -0.23 0.01 -0.06 -0.04 6.97 6.64 2fn2A5 GLN 45 HE22 -0.07 0.00 -0.03 -0.04 7.69 7.56 2fn2A5 ASN 46 H 0.16 0.06 -0.27 -0.55 8.53 7.92 2fn2A5 ASN 46 HA 0.13 0.12 0.70 -0.75 4.76 4.96 2fn2A5 ASN 46 HB2 0.08 0.11 -0.34 -0.04 2.88 2.69 2fn2A5 ASN 46 HB3 0.08 0.02 0.08 -0.04 2.79 2.92 2fn2A5 ASN 46 HD21 0.05 0.07 -0.03 -0.04 7.03 7.08 2fn2A5 ASN 46 HD22 0.04 0.04 -0.02 -0.04 7.74 7.76 2fn2A5 TYR 47 H 0.32 0.47 0.07 -0.55 8.29 8.60 2fn2A5 TYR 47 HA 0.19 -0.10 0.46 -0.75 4.56 4.37 2fn2A5 TYR 47 HB2 0.34 0.11 0.11 -0.04 3.06 3.57 2fn2A5 TYR 47 HB3 0.29 -0.14 0.36 -0.04 2.98 3.46 2fn2A5 TYR 47 HD2 0.45 0.06 -0.13 -0.04 7.15 7.48 2fn2A5 TYR 47 HE2 0.25 0.09 -0.08 -0.04 6.85 7.07 2fn2A5 ASP 48 H 0.26 0.13 -0.18 -0.55 8.40 8.06 2fn2A5 ASP 48 HA 0.22 0.11 0.42 -0.75 4.63 4.62 2fn2A5 ASP 48 HB2 0.11 -0.11 0.05 -0.04 2.71 2.72 2fn2A5 ASP 48 HB3 0.08 0.14 -0.08 -0.04 2.70 2.79 2fn2A5 ALA 49 H 0.13 0.08 -0.44 -0.55 8.40 7.62 2fn2A5 ALA 49 HA 0.06 0.20 0.74 -0.75 4.34 4.59 2fn2A5 ALA 49 HB3 0.05 -0.02 0.03 -0.04 1.41 1.42 2fn2A5 ASP 50 H 0.09 0.07 -0.23 -0.55 8.40 7.79 2fn2A5 ASP 50 HA 0.01 0.22 0.86 -0.75 4.63 4.97 2fn2A5 ASP 50 HB2 0.04 0.05 -0.10 -0.04 2.71 2.66 2fn2A5 ASP 50 HB3 -0.03 -0.03 -0.19 -0.04 2.70 2.42 2fn2A5 GLN 51 H -0.07 0.01 0.27 -0.55 8.47 8.14 2fn2A5 GLN 51 HA -0.42 -0.06 0.42 -0.75 4.36 3.55 2fn2A5 GLN 51 HB2 0.03 0.03 -0.69 -0.04 2.15 1.48 2fn2A5 GLN 51 HB3 -0.01 0.04 0.41 -0.04 2.02 2.42 2fn2A5 GLN 51 HG2 0.27 -0.06 0.04 -0.04 2.40 2.61 2fn2A5 GLN 51 HG3 0.11 0.02 -0.02 -0.04 2.39 2.46 2fn2A5 GLN 51 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 2fn2A5 GLN 51 HE22 0.08 -0.01 -0.01 -0.04 7.69 7.70 2fn2A5 LYS 52 H -1.03 0.06 0.07 -0.55 8.42 6.96 2fn2A5 LYS 52 HA -0.13 0.15 0.61 -0.75 4.32 4.20 2fn2A5 LYS 52 HB2 -0.13 0.09 -0.63 -0.04 1.87 1.15 2fn2A5 LYS 52 HB3 -0.12 -0.21 -0.09 -0.04 1.79 1.33 2fn2A5 LYS 52 HG2 -0.09 0.02 -0.21 -0.04 1.46 1.13 2fn2A5 LYS 52 HG3 -0.16 -0.18 -0.17 -0.04 1.46 0.92 2fn2A5 LYS 52 HD2 -0.09 0.13 0.01 -0.04 1.69 1.70 2fn2A5 LYS 52 HD3 -0.08 0.39 0.05 -0.04 1.68 2.00 2fn2A5 LYS 52 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.89 2fn2A5 LYS 52 HE3 -0.05 -0.10 -0.13 -0.04 2.99 2.66 2fn2A5 PHE 53 H -0.15 0.21 0.20 -0.55 8.34 8.05 2fn2A5 PHE 53 HA 0.06 0.22 1.20 -0.75 4.62 5.35 2fn2A5 PHE 53 HB2 0.22 0.16 0.20 -0.04 3.15 3.69 2fn2A5 PHE 53 HB3 0.19 -0.06 -0.08 -0.04 3.06 3.07 2fn2A5 PHE 53 HD2 -0.26 0.03 -0.07 -0.04 7.28 6.95 2fn2A5 PHE 53 HE2 -0.29 0.07 -0.08 -0.04 7.38 7.03 2fn2A5 PHE 53 HZ -0.15 0.11 -0.04 -0.04 7.32 7.20 2fn2A5 GLY 54 H 0.12 0.58 0.26 -0.55 8.43 8.84 2fn2A5 GLY 54 HA2 -0.58 -0.02 0.80 -0.51 4.01 3.70 2fn2A5 GLY 54 HA3 -0.16 0.09 0.30 -0.51 4.01 3.73 2fn2A5 PHE 55 H 0.17 0.04 0.18 -0.55 8.34 8.17 2fn2A5 PHE 55 HA 0.22 0.17 0.93 -0.75 4.62 5.19 2fn2A5 PHE 55 HB2 0.05 0.02 0.10 -0.04 3.15 3.28 2fn2A5 PHE 55 HB3 0.08 0.04 0.12 -0.04 3.06 3.27 2fn2A5 PHE 55 HD2 0.07 -0.07 -0.01 -0.04 7.28 7.22 2fn2A5 PHE 55 HE2 0.03 -0.06 -0.13 -0.04 7.38 7.19 2fn2A5 PHE 55 HZ 0.07 0.11 -0.15 -0.04 7.32 7.31 2fn2A5 CYS 56 H 0.25 0.35 0.21 -0.55 8.50 8.76 2fn2A5 CYS 56 HA 0.11 0.22 0.72 -0.75 4.58 4.87 2fn2A5 CYS 56 HB2 0.05 0.15 -0.23 -0.04 2.97 2.91 2fn2A5 CYS 56 HB3 0.01 -0.00 0.10 -0.04 2.97 3.04 2fn2A5 PRO 57 HA 0.04 -0.03 0.39 -0.51 4.44 4.34 2fn2A5 PRO 57 HB2 0.03 0.09 0.22 -0.04 2.28 2.58 2fn2A5 PRO 57 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 2fn2A5 PRO 57 HG2 0.07 0.30 0.09 -0.04 2.03 2.45 2fn2A5 PRO 57 HG3 0.06 -0.05 0.05 -0.04 2.03 2.06 2fn2A5 PRO 57 HD2 0.14 0.33 -0.50 -0.04 3.68 3.61 2fn2A5 PRO 57 HD3 0.24 -0.18 -0.35 -0.04 3.65 3.31 2fn2A5 MET 58 H 0.02 0.18 0.40 -0.55 8.47 8.52 2fn2A5 MET 58 HA 0.00 0.06 0.40 -0.75 4.52 4.23 2fn2A5 MET 58 HB2 0.01 -0.07 -0.82 -0.04 2.15 1.23 2fn2A5 MET 58 HB3 -0.02 -0.04 -0.00 -0.04 2.03 1.92 2fn2A5 MET 58 HG2 0.01 0.25 0.22 -0.04 2.63 3.07 2fn2A5 MET 58 HG3 0.00 -0.10 -0.24 -0.04 2.56 2.18 2fn2A5 MET 58 HE3 0.00 -0.04 0.08 -0.04 2.10 2.10 2fn2A5 ALA 59 H 0.00 -0.02 0.13 -0.55 8.40 7.96 2fn2A5 ALA 59 HA -0.00 0.03 0.23 -0.75 4.34 3.83 2fn2A5 ALA 59 HB3 -0.01 0.02 -0.20 -0.04 1.41 1.18