============================================================================= 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 -7.544 3.134 -2.462 -99.200 -91.000 PHE 17 1.000 -3.422 2.506 -7.685 -99.200 -91.000 PHE 19 1.000 -1.109 3.959 0.175 -99.200 -91.000 TYR 21 0.840 2.755 4.366 4.911 -99.200 -91.000 HIS 24 0.900 3.825 11.557 2.530 -99.200 -91.000 TYR 26 0.840 3.596 8.368 0.219 -99.200 -91.000 TRP 40 1.040 4.571 -0.475 2.056 -99.200 -91.000 TRP6 40 1.020 2.507 0.583 2.647 -99.200 -91.000 TYR 47 0.840 -1.213 1.799 6.369 -99.200 -91.000 PHE 53 1.000 0.884 -4.835 5.438 -99.200 -91.000 PHE 55 1.000 3.076 -8.371 0.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A3 VAL 1 HA -0.02 -0.09 0.15 -0.75 4.13 3.42 2fn2A3 VAL 1 HB 0.04 0.00 0.11 -0.04 2.12 2.23 2fn2A3 VAL 1 HG13 0.15 -0.01 -0.05 -0.04 0.97 1.01 2fn2A3 VAL 1 HG23 0.02 -0.00 0.02 -0.04 0.95 0.96 2fn2A3 LEU 2 H -0.01 0.11 -0.09 -0.55 8.37 7.83 2fn2A3 LEU 2 HA 0.05 0.12 0.54 -0.75 4.35 4.31 2fn2A3 LEU 2 HB2 0.01 0.01 -0.21 -0.04 1.64 1.41 2fn2A3 LEU 2 HB3 0.02 -0.04 0.19 -0.04 1.64 1.76 2fn2A3 LEU 2 HG 0.03 0.05 0.16 -0.04 1.64 1.84 2fn2A3 LEU 2 HD13 0.02 0.05 -0.10 -0.04 0.93 0.86 2fn2A3 LEU 2 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 2fn2A3 VAL 3 H 0.07 0.19 -0.08 -0.55 8.24 7.87 2fn2A3 VAL 3 HA -0.01 0.16 0.59 -0.75 4.13 4.11 2fn2A3 VAL 3 HB 0.05 0.01 0.10 -0.04 2.12 2.24 2fn2A3 VAL 3 HG13 -0.07 -0.02 -0.09 -0.04 0.97 0.75 2fn2A3 VAL 3 HG23 -0.19 0.01 -0.11 -0.04 0.95 0.62 2fn2A3 GLN 4 H 0.03 0.38 0.08 -0.55 8.47 8.41 2fn2A3 GLN 4 HA 0.04 0.02 0.70 -0.75 4.36 4.36 2fn2A3 GLN 4 HB2 0.03 0.02 -0.03 -0.04 2.15 2.13 2fn2A3 GLN 4 HB3 0.03 0.03 -0.02 -0.04 2.02 2.01 2fn2A3 GLN 4 HG2 0.03 0.07 0.18 -0.04 2.40 2.64 2fn2A3 GLN 4 HG3 0.04 -0.06 -0.15 -0.04 2.39 2.18 2fn2A3 GLN 4 HE21 0.02 -0.03 0.03 -0.04 6.97 6.94 2fn2A3 GLN 4 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2fn2A3 THR 5 H 0.04 0.36 0.25 -0.55 8.28 8.39 2fn2A3 THR 5 HA 0.18 0.15 0.97 -0.75 4.39 4.95 2fn2A3 THR 5 HB 0.03 -0.36 0.27 -0.04 4.32 4.22 2fn2A3 THR 5 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 2fn2A3 ARG 6 H 0.28 0.12 0.05 -0.55 8.46 8.36 2fn2A3 ARG 6 HA 0.05 -0.03 0.61 -0.75 4.34 4.21 2fn2A3 ARG 6 HB2 0.03 0.06 0.10 -0.04 1.90 2.06 2fn2A3 ARG 6 HB3 0.04 0.16 -0.17 -0.04 1.80 1.79 2fn2A3 ARG 6 HG2 0.06 -0.03 -0.25 -0.04 1.67 1.41 2fn2A3 ARG 6 HG3 0.03 -0.01 0.10 -0.04 1.67 1.76 2fn2A3 ARG 6 HD2 0.01 0.04 -0.08 -0.04 3.22 3.16 2fn2A3 ARG 6 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.15 2fn2A3 GLY 7 H 0.08 -0.07 0.05 -0.55 8.43 7.94 2fn2A3 GLY 7 HA2 0.07 0.12 0.33 -0.51 4.01 4.02 2fn2A3 GLY 7 HA3 0.18 0.16 0.55 -0.51 4.01 4.39 2fn2A3 GLY 8 H 0.10 -0.12 0.11 -0.55 8.43 7.97 2fn2A3 GLY 8 HA2 -0.39 0.17 0.43 -0.51 4.01 3.71 2fn2A3 GLY 8 HA3 -0.88 0.05 0.47 -0.51 4.01 3.13 2fn2A3 ASN 9 H -0.63 0.53 0.33 -0.55 8.53 8.21 2fn2A3 ASN 9 HA -0.17 0.30 0.88 -0.75 4.76 5.01 2fn2A3 ASN 9 HB2 -0.25 -0.11 0.14 -0.04 2.88 2.61 2fn2A3 ASN 9 HB3 -0.13 0.11 0.18 -0.04 2.79 2.91 2fn2A3 ASN 9 HD21 -0.01 0.30 0.27 -0.04 7.03 7.55 2fn2A3 ASN 9 HD22 0.30 0.01 0.07 -0.04 7.74 8.07 2fn2A3 SER 10 H -0.20 -0.04 -0.01 -0.55 8.46 7.67 2fn2A3 SER 10 HA -0.06 0.22 0.43 -0.75 4.49 4.32 2fn2A3 SER 10 HB2 -0.03 0.12 -0.03 -0.04 3.95 3.96 2fn2A3 SER 10 HB3 -0.08 0.02 -0.06 -0.04 3.93 3.77 2fn2A3 ASN 11 H -0.07 0.02 -0.63 -0.55 8.53 7.30 2fn2A3 ASN 11 HA -0.02 0.02 0.14 -0.75 4.76 4.14 2fn2A3 ASN 11 HB2 -0.03 0.02 -0.25 -0.04 2.88 2.58 2fn2A3 ASN 11 HB3 -0.02 0.21 -0.21 -0.04 2.79 2.73 2fn2A3 ASN 11 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.95 2fn2A3 ASN 11 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2fn2A3 GLY 12 H -0.01 -0.27 -0.50 -0.55 8.43 7.11 2fn2A3 GLY 12 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 2fn2A3 GLY 12 HA3 0.00 0.17 0.73 -0.51 4.01 4.41 2fn2A3 ALA 13 H 0.00 0.10 0.11 -0.55 8.40 8.07 2fn2A3 ALA 13 HA 0.00 0.12 0.67 -0.75 4.34 4.38 2fn2A3 ALA 13 HB3 -0.01 0.09 -0.11 -0.04 1.41 1.33 2fn2A3 LEU 14 H 0.01 0.15 0.17 -0.55 8.37 8.16 2fn2A3 LEU 14 HA 0.03 -0.11 0.74 -0.75 4.35 4.26 2fn2A3 LEU 14 HB2 0.02 -0.05 0.15 -0.04 1.64 1.72 2fn2A3 LEU 14 HB3 0.03 0.13 0.03 -0.04 1.64 1.80 2fn2A3 LEU 14 HG 0.06 0.24 -0.02 -0.04 1.64 1.88 2fn2A3 LEU 14 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.80 2fn2A3 LEU 14 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 2fn2A3 CYS 15 H 0.06 0.46 0.27 -0.55 8.50 8.75 2fn2A3 CYS 15 HA 0.02 -0.02 0.33 -0.75 4.58 4.15 2fn2A3 CYS 15 HB2 -0.01 -0.01 -0.03 -0.04 2.97 2.87 2fn2A3 CYS 15 HB3 0.07 0.00 -0.11 -0.04 2.97 2.88 2fn2A3 HIS 16 H -0.02 0.37 0.15 -0.55 8.41 8.36 2fn2A3 HIS 16 HA -0.31 0.13 0.74 -0.75 4.63 4.43 2fn2A3 HIS 16 HB2 -0.13 0.01 -0.04 -0.04 3.26 3.07 2fn2A3 HIS 16 HB3 -0.04 0.04 -0.19 -0.04 3.20 2.97 2fn2A3 HIS 16 HD2 0.06 -0.02 -0.93 -0.04 6.97 6.03 2fn2A3 HIS 16 HE1 0.08 0.13 -0.17 -0.04 7.75 7.75 2fn2A3 PHE 17 H -0.67 0.25 0.11 -0.55 8.34 7.47 2fn2A3 PHE 17 HA -0.12 0.04 0.35 -0.75 4.62 4.14 2fn2A3 PHE 17 HB2 0.05 0.03 -0.05 -0.04 3.15 3.14 2fn2A3 PHE 17 HB3 -0.05 -0.02 -0.25 -0.04 3.06 2.70 2fn2A3 PHE 17 HD2 -0.06 0.03 -0.48 -0.04 7.28 6.73 2fn2A3 PHE 17 HE2 -0.01 0.03 -0.16 -0.04 7.38 7.19 2fn2A3 PHE 17 HZ -0.00 -0.00 -0.10 -0.04 7.32 7.17 2fn2A3 PRO 18 HA 0.34 0.01 0.51 -0.51 4.44 4.79 2fn2A3 PRO 18 HB2 0.13 -0.09 -0.04 -0.04 2.28 2.24 2fn2A3 PRO 18 HB3 0.15 0.13 0.13 -0.04 2.02 2.38 2fn2A3 PRO 18 HG2 0.11 -0.01 0.07 -0.04 2.03 2.16 2fn2A3 PRO 18 HG3 0.12 0.03 0.08 -0.04 2.03 2.22 2fn2A3 PRO 18 HD2 0.15 0.05 0.24 -0.04 3.68 4.08 2fn2A3 PRO 18 HD3 0.14 0.13 0.34 -0.04 3.65 4.23 2fn2A3 PHE 19 H 0.39 0.35 0.15 -0.55 8.34 8.67 2fn2A3 PHE 19 HA 0.06 0.16 0.81 -0.75 4.62 4.90 2fn2A3 PHE 19 HB2 -0.01 0.23 0.05 -0.04 3.15 3.37 2fn2A3 PHE 19 HB3 -0.39 0.29 -0.26 -0.04 3.06 2.66 2fn2A3 PHE 19 HD2 0.19 -0.03 -0.04 -0.04 7.28 7.36 2fn2A3 PHE 19 HE2 0.10 0.02 0.05 -0.04 7.38 7.51 2fn2A3 PHE 19 HZ -0.94 0.05 0.07 -0.04 7.32 6.46 2fn2A3 LEU 20 H 0.14 0.40 0.02 -0.55 8.37 8.37 2fn2A3 LEU 20 HA -0.06 0.04 0.14 -0.75 4.35 3.72 2fn2A3 LEU 20 HB2 0.07 0.21 0.16 -0.04 1.64 2.04 2fn2A3 LEU 20 HB3 0.12 -0.22 0.21 -0.04 1.64 1.71 2fn2A3 LEU 20 HG 0.05 -0.25 -0.19 -0.04 1.64 1.21 2fn2A3 LEU 20 HD13 -0.01 0.03 -0.24 -0.04 0.93 0.67 2fn2A3 LEU 20 HD23 0.04 0.04 -0.00 -0.04 0.89 0.93 2fn2A3 TYR 21 H -0.09 0.61 0.10 -0.55 8.29 8.36 2fn2A3 TYR 21 HA -0.01 0.02 0.85 -0.75 4.56 4.66 2fn2A3 TYR 21 HB2 -0.53 -0.00 0.03 -0.04 3.06 2.52 2fn2A3 TYR 21 HB3 -0.17 0.18 0.27 -0.04 2.98 3.22 2fn2A3 TYR 21 HD2 -0.61 -0.03 -0.01 -0.04 7.15 6.47 2fn2A3 TYR 21 HE2 -0.25 0.01 -0.12 -0.04 6.85 6.44 2fn2A3 ASN 22 H -0.07 0.12 0.01 -0.55 8.53 8.04 2fn2A3 ASN 22 HA -0.16 0.07 0.26 -0.75 4.76 4.17 2fn2A3 ASN 22 HB2 -1.25 0.09 -0.68 -0.04 2.88 0.99 2fn2A3 ASN 22 HB3 -0.37 0.07 0.20 -0.04 2.79 2.65 2fn2A3 ASN 22 HD21 -0.28 0.04 -0.03 -0.04 7.03 6.73 2fn2A3 ASN 22 HD22 -0.17 0.03 -0.03 -0.04 7.74 7.53 2fn2A3 ASN 23 H -0.02 -0.07 -0.38 -0.55 8.53 7.51 2fn2A3 ASN 23 HA -0.02 -0.04 0.18 -0.75 4.76 4.13 2fn2A3 ASN 23 HB2 -0.06 -0.00 -0.75 -0.04 2.88 2.02 2fn2A3 ASN 23 HB3 -0.09 0.08 0.27 -0.04 2.79 3.01 2fn2A3 ASN 23 HD21 -0.05 0.05 0.00 -0.04 7.03 6.99 2fn2A3 ASN 23 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.66 2fn2A3 HIS 24 H -0.00 -0.07 -0.63 -0.55 8.41 7.16 2fn2A3 HIS 24 HA -0.19 0.20 0.79 -0.75 4.63 4.68 2fn2A3 HIS 24 HB2 -0.09 0.13 -0.25 -0.04 3.26 3.01 2fn2A3 HIS 24 HB3 0.10 -0.04 0.19 -0.04 3.20 3.41 2fn2A3 HIS 24 HD2 -0.43 0.01 -0.14 -0.04 6.97 6.36 2fn2A3 HIS 24 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2fn2A3 ASN 25 H -0.02 0.21 -0.05 -0.55 8.53 8.12 2fn2A3 ASN 25 HA -0.10 -0.09 0.17 -0.75 4.76 3.98 2fn2A3 ASN 25 HB2 -0.04 0.01 0.14 -0.04 2.88 2.96 2fn2A3 ASN 25 HB3 -0.04 0.08 0.02 -0.04 2.79 2.82 2fn2A3 ASN 25 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 2fn2A3 ASN 25 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 2fn2A3 TYR 26 H -0.24 0.34 0.33 -0.55 8.29 8.16 2fn2A3 TYR 26 HA -0.13 0.20 0.78 -0.75 4.56 4.66 2fn2A3 TYR 26 HB2 -0.59 0.08 0.28 -0.04 3.06 2.79 2fn2A3 TYR 26 HB3 0.01 -0.12 0.22 -0.04 2.98 3.04 2fn2A3 TYR 26 HD2 -0.21 -0.01 0.13 -0.04 7.15 7.02 2fn2A3 TYR 26 HE2 -0.18 0.02 0.01 -0.04 6.85 6.66 2fn2A3 THR 27 H 0.21 0.14 0.18 -0.55 8.28 8.26 2fn2A3 THR 27 HA 0.27 0.02 0.71 -0.75 4.39 4.64 2fn2A3 THR 27 HB 0.07 0.02 0.01 -0.04 4.32 4.38 2fn2A3 THR 27 HG23 0.18 0.01 0.07 -0.04 1.22 1.45 2fn2A3 ASP 28 H 0.09 0.11 0.19 -0.55 8.40 8.24 2fn2A3 ASP 28 HA -0.38 0.14 0.50 -0.75 4.63 4.13 2fn2A3 ASP 28 HB2 -0.07 -0.13 -0.22 -0.04 2.71 2.26 2fn2A3 ASP 28 HB3 -0.16 0.08 0.11 -0.04 2.70 2.69 2fn2A3 CYS 29 H -0.25 0.12 0.13 -0.55 8.50 7.96 2fn2A3 CYS 29 HA -0.48 0.19 0.59 -0.75 4.58 4.13 2fn2A3 CYS 29 HB2 -0.19 -0.02 0.03 -0.04 2.97 2.75 2fn2A3 CYS 29 HB3 -0.23 0.07 -0.09 -0.04 2.97 2.69 2fn2A3 THR 30 H -0.80 0.56 0.28 -0.55 8.28 7.77 2fn2A3 THR 30 HA -0.28 0.18 0.76 -0.75 4.39 4.30 2fn2A3 THR 30 HB -0.60 0.14 -0.22 -0.04 4.32 3.60 2fn2A3 THR 30 HG23 -1.05 -0.01 0.02 -0.04 1.22 0.14 2fn2A3 SER 31 H -0.08 0.27 0.14 -0.55 8.46 8.25 2fn2A3 SER 31 HA 0.25 0.06 0.89 -0.75 4.49 4.94 2fn2A3 SER 31 HB2 0.09 0.07 0.15 -0.04 3.95 4.21 2fn2A3 SER 31 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 2fn2A3 GLU 32 H 0.09 0.09 -0.27 -0.55 8.60 7.96 2fn2A3 GLU 32 HA 0.10 0.16 0.44 -0.75 4.29 4.24 2fn2A3 GLU 32 HB2 0.22 -0.04 0.02 -0.04 2.09 2.25 2fn2A3 GLU 32 HB3 0.20 0.07 0.07 -0.04 1.99 2.29 2fn2A3 GLU 32 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.28 2fn2A3 GLU 32 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 2fn2A3 GLY 33 H 0.42 -0.04 -0.59 -0.55 8.43 7.68 2fn2A3 GLY 33 HA2 0.04 0.27 0.81 -0.51 4.01 4.62 2fn2A3 GLY 33 HA3 -0.14 -0.06 0.21 -0.51 4.01 3.52 2fn2A3 ARG 34 H 0.11 0.30 -0.29 -0.55 8.46 8.03 2fn2A3 ARG 34 HA -0.04 0.17 0.79 -0.75 4.34 4.51 2fn2A3 ARG 34 HB2 0.11 0.18 0.04 -0.04 1.90 2.20 2fn2A3 ARG 34 HB3 0.08 -0.18 0.07 -0.04 1.80 1.74 2fn2A3 ARG 34 HG2 0.03 0.09 -0.23 -0.04 1.67 1.52 2fn2A3 ARG 34 HG3 0.40 -0.15 -0.05 -0.04 1.67 1.83 2fn2A3 ARG 34 HD2 0.45 -0.08 -0.19 -0.04 3.22 3.36 2fn2A3 ARG 34 HD3 0.24 0.42 -0.35 -0.04 3.22 3.48 2fn2A3 ARG 35 H 0.02 0.08 0.11 -0.55 8.46 8.11 2fn2A3 ARG 35 HA 0.02 0.28 0.80 -0.75 4.34 4.68 2fn2A3 ARG 35 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 2fn2A3 ARG 35 HB3 -0.00 0.03 -0.12 -0.04 1.80 1.66 2fn2A3 ARG 35 HG2 0.01 -0.11 -0.07 -0.04 1.67 1.46 2fn2A3 ARG 35 HG3 0.01 0.03 -0.07 -0.04 1.67 1.59 2fn2A3 ARG 35 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 2fn2A3 ARG 35 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2fn2A3 ASP 36 H 0.04 -0.06 -0.08 -0.55 8.40 7.75 2fn2A3 ASP 36 HA 0.02 0.29 0.95 -0.75 4.63 5.13 2fn2A3 ASP 36 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 2fn2A3 ASP 36 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 2fn2A3 ASN 37 H 0.05 -0.07 0.15 -0.55 8.53 8.11 2fn2A3 ASN 37 HA 0.03 0.10 0.39 -0.75 4.76 4.52 2fn2A3 ASN 37 HB2 0.02 0.31 0.20 -0.04 2.88 3.36 2fn2A3 ASN 37 HB3 0.02 -0.14 -0.27 -0.04 2.79 2.36 2fn2A3 ASN 37 HD21 0.01 0.00 -0.08 -0.04 7.03 6.92 2fn2A3 ASN 37 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 2fn2A3 MET 38 H 0.05 -0.06 0.14 -0.55 8.47 8.05 2fn2A3 MET 38 HA 0.04 0.13 0.32 -0.75 4.52 4.25 2fn2A3 MET 38 HB2 0.08 -0.09 0.13 -0.04 2.15 2.23 2fn2A3 MET 38 HB3 0.14 0.01 -0.02 -0.04 2.03 2.12 2fn2A3 MET 38 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 2fn2A3 MET 38 HG3 0.04 0.08 0.07 -0.04 2.56 2.71 2fn2A3 MET 38 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 2fn2A3 LYS 39 H 0.08 0.17 0.12 -0.55 8.42 8.24 2fn2A3 LYS 39 HA 0.05 0.13 0.63 -0.75 4.32 4.38 2fn2A3 LYS 39 HB2 -0.03 0.04 -0.11 -0.04 1.87 1.73 2fn2A3 LYS 39 HB3 -0.09 0.01 -0.00 -0.04 1.79 1.67 2fn2A3 LYS 39 HG2 -0.22 -0.06 -0.75 -0.04 1.46 0.39 2fn2A3 LYS 39 HG3 -0.11 -0.09 -0.42 -0.04 1.46 0.80 2fn2A3 LYS 39 HD2 -0.06 0.04 -0.11 -0.04 1.69 1.52 2fn2A3 LYS 39 HD3 -0.11 0.09 -0.14 -0.04 1.68 1.49 2fn2A3 LYS 39 HE2 -0.06 -0.40 0.05 -0.04 2.99 2.53 2fn2A3 LYS 39 HE3 -0.02 0.21 -0.04 -0.04 2.99 3.10 2fn2A3 TRP 40 H 0.09 0.36 0.15 -0.55 7.97 8.01 2fn2A3 TRP 40 HA 0.02 0.01 0.81 -0.75 4.62 4.71 2fn2A3 TRP 40 HB2 -0.04 0.24 0.29 -0.04 3.23 3.68 2fn2A3 TRP 40 HB3 0.01 -0.06 0.07 -0.04 3.23 3.21 2fn2A3 TRP 40 HD1 -0.09 -0.09 0.16 -0.04 7.22 7.16 2fn2A3 TRP 40 HE1 -0.25 -0.33 -0.10 -0.04 10.20 9.49 2fn2A3 TRP 40 HE3 0.03 -0.11 -0.19 -0.04 7.59 7.28 2fn2A3 TRP 40 HZ2 -2.24 0.03 -0.10 -0.04 7.44 5.08 2fn2A3 TRP 40 HZ3 0.39 -0.02 -0.20 -0.04 7.13 7.26 2fn2A3 TRP 40 HH2 -1.00 -0.03 -0.06 -0.04 7.19 6.06 2fn2A3 CYS 41 H 0.35 0.28 -0.01 -0.55 8.50 8.57 2fn2A3 CYS 41 HA -1.04 0.12 0.60 -0.75 4.58 3.50 2fn2A3 CYS 41 HB2 -0.37 0.10 -0.37 -0.04 2.97 2.29 2fn2A3 CYS 41 HB3 -0.16 -0.01 -0.33 -0.04 2.97 2.43 2fn2A3 GLY 42 H -1.75 0.20 0.12 -0.55 8.43 6.46 2fn2A3 GLY 42 HA2 0.40 0.06 0.79 -0.51 4.01 4.75 2fn2A3 GLY 42 HA3 0.23 0.01 0.38 -0.51 4.01 4.12 2fn2A3 THR 43 H 0.06 0.36 0.20 -0.55 8.28 8.35 2fn2A3 THR 43 HA 0.02 -0.06 0.66 -0.75 4.39 4.25 2fn2A3 THR 43 HB 0.02 0.19 0.00 -0.04 4.32 4.49 2fn2A3 THR 43 HG23 -0.04 -0.04 -0.24 -0.04 1.22 0.86 2fn2A3 THR 44 H 0.17 0.01 -0.18 -0.55 8.28 7.74 2fn2A3 THR 44 HA 0.23 0.28 0.77 -0.75 4.39 4.90 2fn2A3 THR 44 HB 0.16 -0.23 -0.14 -0.04 4.32 4.07 2fn2A3 THR 44 HG23 0.05 0.07 -0.09 -0.04 1.22 1.20 2fn2A3 GLN 45 H 0.22 0.20 0.08 -0.55 8.47 8.43 2fn2A3 GLN 45 HA 0.70 0.27 0.62 -0.75 4.36 5.20 2fn2A3 GLN 45 HB2 0.10 0.01 0.09 -0.04 2.15 2.32 2fn2A3 GLN 45 HB3 0.14 -0.01 -0.01 -0.04 2.02 2.11 2fn2A3 GLN 45 HG2 0.47 0.17 0.04 -0.04 2.40 3.03 2fn2A3 GLN 45 HG3 -0.04 0.03 -0.01 -0.04 2.39 2.33 2fn2A3 GLN 45 HE21 0.11 -0.04 0.02 -0.04 6.97 7.01 2fn2A3 GLN 45 HE22 0.22 0.17 0.02 -0.04 7.69 8.05 2fn2A3 ASN 46 H 0.21 0.05 -0.36 -0.55 8.53 7.89 2fn2A3 ASN 46 HA 0.17 0.16 0.78 -0.75 4.76 5.11 2fn2A3 ASN 46 HB2 0.11 0.12 -0.27 -0.04 2.88 2.80 2fn2A3 ASN 46 HB3 0.10 0.03 0.08 -0.04 2.79 2.96 2fn2A3 ASN 46 HD21 0.06 0.07 -0.02 -0.04 7.03 7.10 2fn2A3 ASN 46 HD22 0.06 0.04 -0.01 -0.04 7.74 7.79 2fn2A3 TYR 47 H 0.38 0.49 0.01 -0.55 8.29 8.61 2fn2A3 TYR 47 HA 0.24 -0.17 0.46 -0.75 4.56 4.34 2fn2A3 TYR 47 HB2 0.43 0.11 0.09 -0.04 3.06 3.66 2fn2A3 TYR 47 HB3 0.28 -0.14 0.38 -0.04 2.98 3.45 2fn2A3 TYR 47 HD2 0.53 0.05 -0.14 -0.04 7.15 7.54 2fn2A3 TYR 47 HE2 0.15 0.05 -0.11 -0.04 6.85 6.90 2fn2A3 ASP 48 H 0.26 0.14 -0.26 -0.55 8.40 7.98 2fn2A3 ASP 48 HA 0.20 0.09 0.39 -0.75 4.63 4.55 2fn2A3 ASP 48 HB2 0.11 -0.11 0.05 -0.04 2.71 2.72 2fn2A3 ASP 48 HB3 0.08 0.13 -0.09 -0.04 2.70 2.78 2fn2A3 ALA 49 H 0.12 0.12 -0.31 -0.55 8.40 7.78 2fn2A3 ALA 49 HA 0.06 0.20 0.73 -0.75 4.34 4.58 2fn2A3 ALA 49 HB3 0.06 -0.01 0.06 -0.04 1.41 1.47 2fn2A3 ASP 50 H 0.09 0.08 -0.32 -0.55 8.40 7.70 2fn2A3 ASP 50 HA 0.01 0.23 0.87 -0.75 4.63 4.99 2fn2A3 ASP 50 HB2 0.05 -0.13 -0.12 -0.04 2.71 2.47 2fn2A3 ASP 50 HB3 -0.01 -0.03 -0.08 -0.04 2.70 2.55 2fn2A3 GLN 51 H -0.16 -0.00 0.30 -0.55 8.47 8.06 2fn2A3 GLN 51 HA -0.74 -0.04 0.35 -0.75 4.36 3.18 2fn2A3 GLN 51 HB2 -0.00 0.04 -0.71 -0.04 2.15 1.44 2fn2A3 GLN 51 HB3 -0.03 0.04 0.37 -0.04 2.02 2.35 2fn2A3 GLN 51 HG2 0.09 -0.05 0.08 -0.04 2.40 2.48 2fn2A3 GLN 51 HG3 0.25 -0.05 0.05 -0.04 2.39 2.60 2fn2A3 GLN 51 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 2fn2A3 GLN 51 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.71 2fn2A3 LYS 52 H -0.45 -0.02 -0.03 -0.55 8.42 7.36 2fn2A3 LYS 52 HA -0.10 0.25 0.91 -0.75 4.32 4.61 2fn2A3 LYS 52 HB2 -0.04 -0.17 0.03 -0.04 1.87 1.65 2fn2A3 LYS 52 HB3 -0.08 0.09 -0.09 -0.04 1.79 1.66 2fn2A3 LYS 52 HG2 -0.09 -0.22 -0.59 -0.04 1.46 0.52 2fn2A3 LYS 52 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.27 2fn2A3 LYS 52 HD2 -0.08 -0.03 -0.10 -0.04 1.69 1.45 2fn2A3 LYS 52 HD3 -0.06 0.30 -0.53 -0.04 1.68 1.35 2fn2A3 LYS 52 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.86 2fn2A3 LYS 52 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 2fn2A3 PHE 53 H -0.17 0.24 0.14 -0.55 8.34 8.00 2fn2A3 PHE 53 HA 0.21 0.14 1.00 -0.75 4.62 5.21 2fn2A3 PHE 53 HB2 0.10 -0.02 0.03 -0.04 3.15 3.22 2fn2A3 PHE 53 HB3 0.01 0.00 -0.17 -0.04 3.06 2.86 2fn2A3 PHE 53 HD2 -0.26 0.08 -0.06 -0.04 7.28 7.00 2fn2A3 PHE 53 HE2 -0.22 0.06 -0.06 -0.04 7.38 7.13 2fn2A3 PHE 53 HZ -0.08 0.08 -0.04 -0.04 7.32 7.24 2fn2A3 GLY 54 H 0.33 0.30 0.25 -0.55 8.43 8.75 2fn2A3 GLY 54 HA2 -0.67 -0.06 0.72 -0.51 4.01 3.48 2fn2A3 GLY 54 HA3 -0.18 0.10 0.40 -0.51 4.01 3.82 2fn2A3 PHE 55 H 0.06 0.12 0.23 -0.55 8.34 8.19 2fn2A3 PHE 55 HA 0.19 0.15 1.02 -0.75 4.62 5.23 2fn2A3 PHE 55 HB2 0.04 0.05 0.11 -0.04 3.15 3.32 2fn2A3 PHE 55 HB3 0.07 0.04 0.08 -0.04 3.06 3.21 2fn2A3 PHE 55 HD2 0.09 -0.10 -0.03 -0.04 7.28 7.21 2fn2A3 PHE 55 HE2 0.08 -0.06 -0.14 -0.04 7.38 7.21 2fn2A3 PHE 55 HZ 0.12 0.11 -0.16 -0.04 7.32 7.35 2fn2A3 CYS 56 H 0.20 0.28 0.18 -0.55 8.50 8.61 2fn2A3 CYS 56 HA 0.01 0.17 0.79 -0.75 4.58 4.80 2fn2A3 CYS 56 HB2 -0.10 -0.07 -0.28 -0.04 2.97 2.49 2fn2A3 CYS 56 HB3 -0.03 0.18 0.22 -0.04 2.97 3.30 2fn2A3 PRO 57 HA 0.02 0.00 0.38 -0.51 4.44 4.34 2fn2A3 PRO 57 HB2 0.02 0.05 0.24 -0.04 2.28 2.55 2fn2A3 PRO 57 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2fn2A3 PRO 57 HG2 0.05 0.10 0.15 -0.04 2.03 2.29 2fn2A3 PRO 57 HG3 0.06 -0.07 0.06 -0.04 2.03 2.04 2fn2A3 PRO 57 HD2 0.07 0.24 -0.01 -0.04 3.68 3.94 2fn2A3 PRO 57 HD3 0.17 -0.20 -0.57 -0.04 3.65 3.01 2fn2A3 MET 58 H -0.00 0.33 0.27 -0.55 8.47 8.52 2fn2A3 MET 58 HA -0.01 0.05 0.53 -0.75 4.52 4.33 2fn2A3 MET 58 HB2 -0.02 -0.06 -0.61 -0.04 2.15 1.41 2fn2A3 MET 58 HB3 -0.04 -0.06 0.06 -0.04 2.03 1.95 2fn2A3 MET 58 HG2 -0.01 0.13 0.22 -0.04 2.63 2.93 2fn2A3 MET 58 HG3 -0.02 -0.01 -0.08 -0.04 2.56 2.42 2fn2A3 MET 58 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.03 2fn2A3 ALA 59 H -0.01 0.14 0.02 -0.55 8.40 8.00 2fn2A3 ALA 59 HA -0.01 0.04 0.21 -0.75 4.34 3.82 2fn2A3 ALA 59 HB3 -0.02 0.01 -0.14 -0.04 1.41 1.23