============================================================================= 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 -7.515 3.200 -4.092 -99.200 -91.000 PHE 17 1.000 -2.634 3.157 -7.692 -99.200 -91.000 PHE 19 1.000 -0.747 3.734 0.196 -99.200 -91.000 TYR 21 0.840 2.602 4.412 5.143 -99.200 -91.000 HIS 24 0.900 2.620 12.780 4.623 -99.200 -91.000 TYR 26 0.840 3.359 8.625 0.670 -99.200 -91.000 TRP 40 1.040 4.604 -0.478 2.189 -99.200 -91.000 TRP6 40 1.020 2.564 0.582 2.861 -99.200 -91.000 TYR 47 0.840 -1.353 1.612 6.305 -99.200 -91.000 PHE 53 1.000 0.857 -4.823 5.297 -99.200 -91.000 PHE 55 1.000 3.721 -8.335 0.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A16 VAL 1 HA 0.02 -0.05 0.11 -0.75 4.13 3.46 2fn2A16 VAL 1 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 2fn2A16 VAL 1 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 2fn2A16 VAL 1 HG23 -0.04 -0.00 0.03 -0.04 0.95 0.90 2fn2A16 LEU 2 H 0.07 0.17 0.03 -0.55 8.37 8.09 2fn2A16 LEU 2 HA 0.20 0.18 0.90 -0.75 4.35 4.87 2fn2A16 LEU 2 HB2 0.07 -0.02 0.11 -0.04 1.64 1.75 2fn2A16 LEU 2 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.62 2fn2A16 LEU 2 HG 0.16 0.10 -0.04 -0.04 1.64 1.82 2fn2A16 LEU 2 HD13 0.16 -0.02 -0.27 -0.04 0.93 0.75 2fn2A16 LEU 2 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 2fn2A16 VAL 3 H 0.10 0.22 0.08 -0.55 8.24 8.10 2fn2A16 VAL 3 HA 0.04 0.17 0.93 -0.75 4.13 4.51 2fn2A16 VAL 3 HB 0.04 0.02 -0.24 -0.04 2.12 1.90 2fn2A16 VAL 3 HG13 0.06 -0.04 -0.16 -0.04 0.97 0.79 2fn2A16 VAL 3 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 2fn2A16 GLN 4 H 0.03 0.15 0.17 -0.55 8.47 8.27 2fn2A16 GLN 4 HA 0.03 -0.01 0.79 -0.75 4.36 4.43 2fn2A16 GLN 4 HB2 0.02 -0.00 0.10 -0.04 2.15 2.23 2fn2A16 GLN 4 HB3 0.01 0.02 -0.07 -0.04 2.02 1.95 2fn2A16 GLN 4 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.26 2fn2A16 GLN 4 HG3 0.01 0.02 -0.07 -0.04 2.39 2.31 2fn2A16 GLN 4 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.80 2fn2A16 GLN 4 HE22 -0.00 0.02 -0.20 -0.04 7.69 7.46 2fn2A16 THR 5 H 0.04 0.53 0.41 -0.55 8.28 8.71 2fn2A16 THR 5 HA 0.07 0.21 0.92 -0.75 4.39 4.83 2fn2A16 THR 5 HB 0.19 0.17 0.17 -0.04 4.32 4.81 2fn2A16 THR 5 HG23 0.06 0.12 0.04 -0.04 1.22 1.40 2fn2A16 ARG 6 H 0.05 0.10 0.12 -0.55 8.46 8.18 2fn2A16 ARG 6 HA -0.00 -0.05 0.52 -0.75 4.34 4.05 2fn2A16 ARG 6 HB2 -0.01 0.18 -0.24 -0.04 1.90 1.79 2fn2A16 ARG 6 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.73 2fn2A16 ARG 6 HG2 -0.03 0.03 0.09 -0.04 1.67 1.72 2fn2A16 ARG 6 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2fn2A16 ARG 6 HD2 -0.02 0.05 -0.11 -0.04 3.22 3.11 2fn2A16 ARG 6 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2fn2A16 GLY 7 H 0.11 -0.14 0.17 -0.55 8.43 8.03 2fn2A16 GLY 7 HA2 0.01 0.28 0.84 -0.51 4.01 4.63 2fn2A16 GLY 7 HA3 0.05 0.01 0.31 -0.51 4.01 3.86 2fn2A16 GLY 8 H 0.12 -0.20 0.19 -0.55 8.43 8.00 2fn2A16 GLY 8 HA2 -0.62 0.12 0.36 -0.51 4.01 3.36 2fn2A16 GLY 8 HA3 -1.23 0.19 0.44 -0.51 4.01 2.90 2fn2A16 ASN 9 H -0.50 0.25 0.21 -0.55 8.53 7.94 2fn2A16 ASN 9 HA -0.09 0.26 0.76 -0.75 4.76 4.94 2fn2A16 ASN 9 HB2 -0.04 0.05 0.21 -0.04 2.88 3.07 2fn2A16 ASN 9 HB3 -0.02 0.11 -0.01 -0.04 2.79 2.83 2fn2A16 ASN 9 HD21 0.21 0.06 0.04 -0.04 7.03 7.30 2fn2A16 ASN 9 HD22 0.36 0.01 0.18 -0.04 7.74 8.25 2fn2A16 SER 10 H -0.14 0.04 -0.02 -0.55 8.46 7.79 2fn2A16 SER 10 HA -0.05 0.23 0.55 -0.75 4.49 4.47 2fn2A16 SER 10 HB2 -0.04 0.11 -0.02 -0.04 3.95 3.97 2fn2A16 SER 10 HB3 -0.08 -0.03 -0.00 -0.04 3.93 3.77 2fn2A16 ASN 11 H -0.05 0.02 -0.41 -0.55 8.53 7.54 2fn2A16 ASN 11 HA -0.02 0.03 0.19 -0.75 4.76 4.20 2fn2A16 ASN 11 HB2 -0.02 0.02 -0.77 -0.04 2.88 2.07 2fn2A16 ASN 11 HB3 -0.02 0.06 0.13 -0.04 2.79 2.92 2fn2A16 ASN 11 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2fn2A16 ASN 11 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2fn2A16 GLY 12 H -0.03 -0.23 -0.62 -0.55 8.43 7.01 2fn2A16 GLY 12 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 2fn2A16 GLY 12 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 2fn2A16 ALA 13 H -0.01 0.14 0.18 -0.55 8.40 8.17 2fn2A16 ALA 13 HA -0.01 0.20 0.80 -0.75 4.34 4.58 2fn2A16 ALA 13 HB3 -0.02 0.02 -0.09 -0.04 1.41 1.28 2fn2A16 LEU 14 H -0.00 0.19 0.16 -0.55 8.37 8.17 2fn2A16 LEU 14 HA 0.03 -0.10 0.94 -0.75 4.35 4.46 2fn2A16 LEU 14 HB2 0.01 -0.04 0.03 -0.04 1.64 1.60 2fn2A16 LEU 14 HB3 0.00 0.07 0.02 -0.04 1.64 1.69 2fn2A16 LEU 14 HG 0.04 0.17 -0.07 -0.04 1.64 1.74 2fn2A16 LEU 14 HD13 0.02 -0.03 -0.21 -0.04 0.93 0.67 2fn2A16 LEU 14 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2fn2A16 CYS 15 H 0.05 0.39 0.28 -0.55 8.50 8.68 2fn2A16 CYS 15 HA 0.04 0.03 0.30 -0.75 4.58 4.19 2fn2A16 CYS 15 HB2 0.03 -0.05 -0.05 -0.04 2.97 2.86 2fn2A16 CYS 15 HB3 0.09 0.14 0.17 -0.04 2.97 3.33 2fn2A16 HIS 16 H 0.08 0.47 0.24 -0.55 8.41 8.65 2fn2A16 HIS 16 HA -0.66 0.13 0.67 -0.75 4.63 4.02 2fn2A16 HIS 16 HB2 -0.18 0.04 -0.10 -0.04 3.26 2.98 2fn2A16 HIS 16 HB3 -0.06 0.04 -0.12 -0.04 3.20 3.01 2fn2A16 HIS 16 HD2 -0.20 -0.02 0.00 -0.04 6.97 6.70 2fn2A16 HIS 16 HE1 0.08 0.02 -0.33 -0.04 7.75 7.47 2fn2A16 PHE 17 H -1.68 0.27 0.13 -0.55 8.34 6.51 2fn2A16 PHE 17 HA -0.11 0.01 0.49 -0.75 4.62 4.26 2fn2A16 PHE 17 HB2 -0.05 0.01 -0.01 -0.04 3.15 3.05 2fn2A16 PHE 17 HB3 0.05 0.05 0.08 -0.04 3.06 3.20 2fn2A16 PHE 17 HD2 -0.09 0.07 -0.45 -0.04 7.28 6.78 2fn2A16 PHE 17 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.14 2fn2A16 PHE 17 HZ -0.02 0.25 -0.02 -0.04 7.32 7.49 2fn2A16 PRO 18 HA 0.25 0.15 0.27 -0.51 4.44 4.59 2fn2A16 PRO 18 HB2 0.08 -0.05 -0.16 -0.04 2.28 2.10 2fn2A16 PRO 18 HB3 0.08 0.03 -0.20 -0.04 2.02 1.89 2fn2A16 PRO 18 HG2 0.07 0.01 0.07 -0.04 2.03 2.13 2fn2A16 PRO 18 HG3 0.07 0.05 0.03 -0.04 2.03 2.14 2fn2A16 PRO 18 HD2 0.08 0.06 0.22 -0.04 3.68 3.99 2fn2A16 PRO 18 HD3 0.04 0.16 0.33 -0.04 3.65 4.14 2fn2A16 PHE 19 H 0.56 0.59 0.28 -0.55 8.34 9.22 2fn2A16 PHE 19 HA 0.23 0.20 0.95 -0.75 4.62 5.25 2fn2A16 PHE 19 HB2 0.29 0.05 0.02 -0.04 3.15 3.48 2fn2A16 PHE 19 HB3 0.23 0.42 0.13 -0.04 3.06 3.80 2fn2A16 PHE 19 HD2 0.32 0.13 0.20 -0.04 7.28 7.89 2fn2A16 PHE 19 HE2 0.03 0.11 0.14 -0.04 7.38 7.62 2fn2A16 PHE 19 HZ -1.04 0.01 0.13 -0.04 7.32 6.38 2fn2A16 LEU 20 H 0.16 0.36 -0.04 -0.55 8.37 8.31 2fn2A16 LEU 20 HA -0.06 0.03 0.02 -0.75 4.35 3.59 2fn2A16 LEU 20 HB2 0.06 0.23 0.10 -0.04 1.64 1.99 2fn2A16 LEU 20 HB3 0.12 -0.22 0.15 -0.04 1.64 1.65 2fn2A16 LEU 20 HG 0.03 -0.23 -0.17 -0.04 1.64 1.23 2fn2A16 LEU 20 HD13 -0.06 0.02 -0.40 -0.04 0.93 0.44 2fn2A16 LEU 20 HD23 0.01 0.06 -0.02 -0.04 0.89 0.90 2fn2A16 TYR 21 H -0.05 0.64 0.19 -0.55 8.29 8.52 2fn2A16 TYR 21 HA 0.02 0.01 0.91 -0.75 4.56 4.74 2fn2A16 TYR 21 HB2 -0.52 0.02 0.05 -0.04 3.06 2.57 2fn2A16 TYR 21 HB3 -0.19 0.15 0.29 -0.04 2.98 3.19 2fn2A16 TYR 21 HD2 -0.58 -0.04 0.03 -0.04 7.15 6.51 2fn2A16 TYR 21 HE2 -0.18 -0.01 -0.08 -0.04 6.85 6.53 2fn2A16 ASN 22 H -0.04 0.11 0.06 -0.55 8.53 8.12 2fn2A16 ASN 22 HA -0.17 0.07 0.29 -0.75 4.76 4.19 2fn2A16 ASN 22 HB2 -1.25 -0.04 -0.73 -0.04 2.88 0.82 2fn2A16 ASN 22 HB3 -0.26 0.08 0.22 -0.04 2.79 2.78 2fn2A16 ASN 22 HD21 -0.15 0.06 -0.03 -0.04 7.03 6.87 2fn2A16 ASN 22 HD22 -0.71 -0.11 -0.09 -0.04 7.74 6.79 2fn2A16 ASN 23 H -0.04 -0.09 -0.38 -0.55 8.53 7.47 2fn2A16 ASN 23 HA -0.11 -0.04 0.18 -0.75 4.76 4.03 2fn2A16 ASN 23 HB2 -0.14 -0.09 -0.58 -0.04 2.88 2.03 2fn2A16 ASN 23 HB3 -0.34 0.18 0.29 -0.04 2.79 2.88 2fn2A16 ASN 23 HD21 -0.06 -0.02 -0.06 -0.04 7.03 6.84 2fn2A16 ASN 23 HD22 -0.07 0.02 -0.01 -0.04 7.74 7.64 2fn2A16 HIS 24 H -0.05 -0.04 -0.57 -0.55 8.41 7.20 2fn2A16 HIS 24 HA -0.21 0.18 0.75 -0.75 4.63 4.59 2fn2A16 HIS 24 HB2 -0.01 0.28 0.01 -0.04 3.26 3.50 2fn2A16 HIS 24 HB3 -0.65 -0.05 -0.00 -0.04 3.20 2.45 2fn2A16 HIS 24 HD2 -0.06 0.03 -0.07 -0.04 6.97 6.82 2fn2A16 HIS 24 HE1 -0.07 -0.04 0.02 -0.04 7.75 7.61 2fn2A16 ASN 25 H -0.12 0.21 -0.04 -0.55 8.53 8.04 2fn2A16 ASN 25 HA -0.09 -0.07 0.05 -0.75 4.76 3.90 2fn2A16 ASN 25 HB2 -0.08 0.03 0.13 -0.04 2.88 2.92 2fn2A16 ASN 25 HB3 -0.02 0.05 -0.08 -0.04 2.79 2.69 2fn2A16 ASN 25 HD21 -0.03 0.00 0.01 -0.04 7.03 6.97 2fn2A16 ASN 25 HD22 -0.03 0.00 0.01 -0.04 7.74 7.68 2fn2A16 TYR 26 H -0.21 0.37 0.25 -0.55 8.29 8.15 2fn2A16 TYR 26 HA -0.04 0.13 0.78 -0.75 4.56 4.68 2fn2A16 TYR 26 HB2 -0.56 0.06 0.36 -0.04 3.06 2.87 2fn2A16 TYR 26 HB3 0.07 0.04 0.09 -0.04 2.98 3.14 2fn2A16 TYR 26 HD2 -0.10 -0.01 0.12 -0.04 7.15 7.11 2fn2A16 TYR 26 HE2 -0.05 0.04 0.01 -0.04 6.85 6.80 2fn2A16 THR 27 H 0.08 0.23 0.09 -0.55 8.28 8.13 2fn2A16 THR 27 HA 0.21 0.03 0.73 -0.75 4.39 4.61 2fn2A16 THR 27 HB 0.01 0.06 0.20 -0.04 4.32 4.55 2fn2A16 THR 27 HG23 0.09 -0.00 -0.04 -0.04 1.22 1.22 2fn2A16 ASP 28 H 0.15 0.23 -0.56 -0.55 8.40 7.68 2fn2A16 ASP 28 HA -0.46 0.14 0.40 -0.75 4.63 3.96 2fn2A16 ASP 28 HB2 -0.17 -0.03 0.13 -0.04 2.71 2.60 2fn2A16 ASP 28 HB3 -0.14 0.15 -0.37 -0.04 2.70 2.30 2fn2A16 CYS 29 H -0.21 0.14 0.11 -0.55 8.50 7.98 2fn2A16 CYS 29 HA -0.42 0.17 0.66 -0.75 4.58 4.23 2fn2A16 CYS 29 HB2 -0.17 -0.05 0.00 -0.04 2.97 2.71 2fn2A16 CYS 29 HB3 -0.22 0.04 -0.20 -0.04 2.97 2.55 2fn2A16 THR 30 H -0.91 0.52 0.37 -0.55 8.28 7.71 2fn2A16 THR 30 HA -0.29 0.21 0.94 -0.75 4.39 4.49 2fn2A16 THR 30 HB -0.58 0.13 -0.11 -0.04 4.32 3.72 2fn2A16 THR 30 HG23 -1.02 0.00 0.11 -0.04 1.22 0.27 2fn2A16 SER 31 H -0.11 0.29 0.13 -0.55 8.46 8.22 2fn2A16 SER 31 HA 0.22 0.13 0.93 -0.75 4.49 5.02 2fn2A16 SER 31 HB2 0.07 -0.14 0.33 -0.04 3.95 4.17 2fn2A16 SER 31 HB3 0.01 0.07 0.06 -0.04 3.93 4.03 2fn2A16 GLU 32 H 0.15 0.16 -0.41 -0.55 8.60 7.96 2fn2A16 GLU 32 HA 0.10 0.14 0.40 -0.75 4.29 4.17 2fn2A16 GLU 32 HB2 0.43 -0.04 0.01 -0.04 2.09 2.46 2fn2A16 GLU 32 HB3 0.28 0.07 0.03 -0.04 1.99 2.33 2fn2A16 GLU 32 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 2fn2A16 GLU 32 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 2fn2A16 GLY 33 H 0.37 -0.06 -0.65 -0.55 8.43 7.55 2fn2A16 GLY 33 HA2 -0.01 0.28 0.77 -0.51 4.01 4.54 2fn2A16 GLY 33 HA3 -0.19 -0.02 0.23 -0.51 4.01 3.51 2fn2A16 ARG 34 H 0.10 0.29 -0.25 -0.55 8.46 8.05 2fn2A16 ARG 34 HA -0.00 0.27 0.89 -0.75 4.34 4.74 2fn2A16 ARG 34 HB2 0.12 -0.04 0.34 -0.04 1.90 2.29 2fn2A16 ARG 34 HB3 0.08 -0.13 0.10 -0.04 1.80 1.82 2fn2A16 ARG 34 HG2 -0.05 0.21 -0.35 -0.04 1.67 1.44 2fn2A16 ARG 34 HG3 0.32 -0.18 -0.18 -0.04 1.67 1.59 2fn2A16 ARG 34 HD2 0.41 -0.03 -0.17 -0.04 3.22 3.38 2fn2A16 ARG 34 HD3 0.23 0.23 -0.30 -0.04 3.22 3.34 2fn2A16 ARG 35 H 0.06 0.17 0.24 -0.55 8.46 8.38 2fn2A16 ARG 35 HA 0.03 0.02 0.36 -0.75 4.34 3.99 2fn2A16 ARG 35 HB2 0.02 0.21 -0.55 -0.04 1.90 1.54 2fn2A16 ARG 35 HB3 0.02 0.01 0.18 -0.04 1.80 1.97 2fn2A16 ARG 35 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 2fn2A16 ARG 35 HG3 0.03 0.04 -0.11 -0.04 1.67 1.59 2fn2A16 ARG 35 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 2fn2A16 ARG 35 HD3 0.02 -0.02 0.04 -0.04 3.22 3.22 2fn2A16 ASP 36 H 0.04 -0.20 -0.65 -0.55 8.40 7.05 2fn2A16 ASP 36 HA 0.03 0.19 0.68 -0.75 4.63 4.78 2fn2A16 ASP 36 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 2fn2A16 ASP 36 HB3 0.02 0.16 -0.27 -0.04 2.70 2.57 2fn2A16 ASN 37 H 0.05 -0.09 -0.07 -0.55 8.53 7.88 2fn2A16 ASN 37 HA 0.05 0.19 0.60 -0.75 4.76 4.84 2fn2A16 ASN 37 HB2 0.09 -0.10 -0.19 -0.04 2.88 2.64 2fn2A16 ASN 37 HB3 0.12 -0.02 0.00 -0.04 2.79 2.84 2fn2A16 ASN 37 HD21 0.09 -0.07 -0.13 -0.04 7.03 6.88 2fn2A16 ASN 37 HD22 0.06 0.01 -0.03 -0.04 7.74 7.75 2fn2A16 MET 38 H 0.10 0.09 0.06 -0.55 8.47 8.18 2fn2A16 MET 38 HA 0.05 0.18 0.54 -0.75 4.52 4.55 2fn2A16 MET 38 HB2 0.07 -0.02 0.19 -0.04 2.15 2.35 2fn2A16 MET 38 HB3 0.08 0.18 -0.24 -0.04 2.03 2.00 2fn2A16 MET 38 HG2 0.17 -0.11 -0.14 -0.04 2.63 2.51 2fn2A16 MET 38 HG3 0.17 0.09 -0.11 -0.04 2.56 2.68 2fn2A16 MET 38 HE3 0.10 -0.01 -0.09 -0.04 2.10 2.06 2fn2A16 LYS 39 H 0.07 0.25 0.14 -0.55 8.42 8.33 2fn2A16 LYS 39 HA 0.06 0.10 0.82 -0.75 4.32 4.54 2fn2A16 LYS 39 HB2 -0.03 0.00 -0.12 -0.04 1.87 1.68 2fn2A16 LYS 39 HB3 -0.07 0.07 -0.07 -0.04 1.79 1.68 2fn2A16 LYS 39 HG2 -0.28 0.01 -0.71 -0.04 1.46 0.43 2fn2A16 LYS 39 HG3 -0.12 -0.10 -0.59 -0.04 1.46 0.60 2fn2A16 LYS 39 HD2 -0.15 0.12 -0.09 -0.04 1.69 1.53 2fn2A16 LYS 39 HD3 -0.07 -0.03 -0.11 -0.04 1.68 1.43 2fn2A16 LYS 39 HE2 -0.09 -0.03 -0.08 -0.04 2.99 2.75 2fn2A16 LYS 39 HE3 -0.13 0.16 -0.02 -0.04 2.99 2.96 2fn2A16 TRP 40 H -0.17 0.36 0.17 -0.55 7.97 7.78 2fn2A16 TRP 40 HA -0.08 0.04 0.93 -0.75 4.62 4.75 2fn2A16 TRP 40 HB2 -0.12 0.27 0.27 -0.04 3.23 3.60 2fn2A16 TRP 40 HB3 -0.20 -0.06 -0.01 -0.04 3.23 2.92 2fn2A16 TRP 40 HD1 -0.13 -0.13 0.15 -0.04 7.22 7.07 2fn2A16 TRP 40 HE1 -0.22 -0.39 -0.04 -0.04 10.20 9.51 2fn2A16 TRP 40 HE3 0.02 -0.03 -0.23 -0.04 7.59 7.31 2fn2A16 TRP 40 HZ2 -1.84 -0.00 -0.08 -0.04 7.44 5.48 2fn2A16 TRP 40 HZ3 0.44 -0.02 -0.12 -0.04 7.13 7.40 2fn2A16 TRP 40 HH2 -1.51 -0.04 -0.04 -0.04 7.19 5.56 2fn2A16 CYS 41 H 0.26 0.48 0.10 -0.55 8.50 8.78 2fn2A16 CYS 41 HA -1.02 0.10 0.77 -0.75 4.58 3.68 2fn2A16 CYS 41 HB2 -0.29 0.04 -0.28 -0.04 2.97 2.40 2fn2A16 CYS 41 HB3 -0.10 0.01 -0.21 -0.04 2.97 2.63 2fn2A16 GLY 42 H -2.32 0.19 0.21 -0.55 8.43 5.96 2fn2A16 GLY 42 HA2 0.41 0.03 0.78 -0.51 4.01 4.72 2fn2A16 GLY 42 HA3 0.47 0.00 0.42 -0.51 4.01 4.39 2fn2A16 THR 43 H 0.14 0.32 0.17 -0.55 8.28 8.36 2fn2A16 THR 43 HA 0.08 0.17 0.77 -0.75 4.39 4.66 2fn2A16 THR 43 HB 0.02 0.15 -0.00 -0.04 4.32 4.44 2fn2A16 THR 43 HG23 0.02 -0.04 -0.37 -0.04 1.22 0.79 2fn2A16 THR 44 H 0.19 -0.02 -0.01 -0.55 8.28 7.88 2fn2A16 THR 44 HA 0.04 0.28 0.70 -0.75 4.39 4.65 2fn2A16 THR 44 HB 0.10 -0.24 -0.01 -0.04 4.32 4.12 2fn2A16 THR 44 HG23 0.01 0.05 -0.05 -0.04 1.22 1.20 2fn2A16 GLN 45 H 0.08 0.18 0.09 -0.55 8.47 8.27 2fn2A16 GLN 45 HA 0.27 0.28 0.79 -0.75 4.36 4.95 2fn2A16 GLN 45 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2fn2A16 GLN 45 HB3 0.09 -0.00 0.05 -0.04 2.02 2.11 2fn2A16 GLN 45 HG2 0.22 0.06 0.09 -0.04 2.40 2.73 2fn2A16 GLN 45 HG3 0.13 0.07 -0.14 -0.04 2.39 2.41 2fn2A16 GLN 45 HE21 -0.15 0.04 -0.07 -0.04 6.97 6.75 2fn2A16 GLN 45 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 2fn2A16 ASN 46 H 0.15 0.04 -0.24 -0.55 8.53 7.94 2fn2A16 ASN 46 HA 0.14 0.15 0.71 -0.75 4.76 5.01 2fn2A16 ASN 46 HB2 0.08 0.03 -0.26 -0.04 2.88 2.68 2fn2A16 ASN 46 HB3 0.08 -0.03 0.13 -0.04 2.79 2.92 2fn2A16 ASN 46 HD21 0.05 0.03 -0.02 -0.04 7.03 7.04 2fn2A16 ASN 46 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 2fn2A16 TYR 47 H 0.36 0.54 0.07 -0.55 8.29 8.71 2fn2A16 TYR 47 HA 0.24 -0.17 0.51 -0.75 4.56 4.38 2fn2A16 TYR 47 HB2 0.42 0.14 0.11 -0.04 3.06 3.68 2fn2A16 TYR 47 HB3 0.32 -0.16 0.38 -0.04 2.98 3.47 2fn2A16 TYR 47 HD2 0.53 0.05 -0.16 -0.04 7.15 7.53 2fn2A16 TYR 47 HE2 0.22 0.06 -0.12 -0.04 6.85 6.96 2fn2A16 ASP 48 H 0.26 0.15 -0.13 -0.55 8.40 8.14 2fn2A16 ASP 48 HA 0.21 0.08 0.36 -0.75 4.63 4.53 2fn2A16 ASP 48 HB2 0.09 -0.12 0.05 -0.04 2.71 2.70 2fn2A16 ASP 48 HB3 0.07 0.14 -0.10 -0.04 2.70 2.76 2fn2A16 ALA 49 H 0.12 0.11 -0.62 -0.55 8.40 7.47 2fn2A16 ALA 49 HA 0.05 0.22 0.80 -0.75 4.34 4.66 2fn2A16 ALA 49 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 2fn2A16 ASP 50 H 0.08 0.08 -0.06 -0.55 8.40 7.94 2fn2A16 ASP 50 HA 0.00 0.23 0.91 -0.75 4.63 5.02 2fn2A16 ASP 50 HB2 0.03 -0.08 -0.08 -0.04 2.71 2.54 2fn2A16 ASP 50 HB3 -0.03 -0.07 -0.03 -0.04 2.70 2.53 2fn2A16 GLN 51 H -0.22 0.02 0.35 -0.55 8.47 8.08 2fn2A16 GLN 51 HA -0.77 -0.04 0.32 -0.75 4.36 3.12 2fn2A16 GLN 51 HB2 -0.01 0.06 -0.75 -0.04 2.15 1.40 2fn2A16 GLN 51 HB3 -0.03 0.03 0.33 -0.04 2.02 2.30 2fn2A16 GLN 51 HG2 0.09 -0.06 0.07 -0.04 2.40 2.46 2fn2A16 GLN 51 HG3 0.21 -0.02 0.01 -0.04 2.39 2.54 2fn2A16 GLN 51 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 2fn2A16 GLN 51 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 2fn2A16 LYS 52 H -0.41 -0.04 -0.06 -0.55 8.42 7.35 2fn2A16 LYS 52 HA -0.04 0.24 0.83 -0.75 4.32 4.60 2fn2A16 LYS 52 HB2 -0.06 -0.07 -0.04 -0.04 1.87 1.66 2fn2A16 LYS 52 HB3 -0.02 -0.11 -0.03 -0.04 1.79 1.59 2fn2A16 LYS 52 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.31 2fn2A16 LYS 52 HG3 -0.06 -0.01 -0.17 -0.04 1.46 1.18 2fn2A16 LYS 52 HD2 -0.03 0.09 -0.10 -0.04 1.69 1.61 2fn2A16 LYS 52 HD3 -0.06 -0.06 -0.75 -0.04 1.68 0.77 2fn2A16 LYS 52 HE2 -0.03 -0.05 -0.10 -0.04 2.99 2.78 2fn2A16 LYS 52 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 2fn2A16 PHE 53 H -0.02 0.22 0.16 -0.55 8.34 8.14 2fn2A16 PHE 53 HA 0.23 0.14 0.97 -0.75 4.62 5.20 2fn2A16 PHE 53 HB2 0.14 0.01 -0.00 -0.04 3.15 3.26 2fn2A16 PHE 53 HB3 0.10 -0.00 -0.24 -0.04 3.06 2.88 2fn2A16 PHE 53 HD2 -0.27 0.07 -0.09 -0.04 7.28 6.95 2fn2A16 PHE 53 HE2 -0.26 0.08 -0.07 -0.04 7.38 7.08 2fn2A16 PHE 53 HZ -0.11 0.12 -0.04 -0.04 7.32 7.25 2fn2A16 GLY 54 H 0.32 0.43 0.25 -0.55 8.43 8.88 2fn2A16 GLY 54 HA2 -0.20 -0.12 0.73 -0.51 4.01 3.92 2fn2A16 GLY 54 HA3 0.03 0.13 0.35 -0.51 4.01 4.01 2fn2A16 PHE 55 H 0.43 0.03 0.22 -0.55 8.34 8.47 2fn2A16 PHE 55 HA 0.20 0.15 0.92 -0.75 4.62 5.14 2fn2A16 PHE 55 HB2 0.04 0.00 0.12 -0.04 3.15 3.28 2fn2A16 PHE 55 HB3 0.07 0.06 0.09 -0.04 3.06 3.24 2fn2A16 PHE 55 HD2 0.05 -0.10 0.03 -0.04 7.28 7.22 2fn2A16 PHE 55 HE2 0.01 -0.08 -0.08 -0.04 7.38 7.19 2fn2A16 PHE 55 HZ 0.09 0.12 -0.12 -0.04 7.32 7.36 2fn2A16 CYS 56 H 0.20 0.32 0.18 -0.55 8.50 8.65 2fn2A16 CYS 56 HA 0.06 0.23 0.75 -0.75 4.58 4.87 2fn2A16 CYS 56 HB2 -0.01 0.04 -0.24 -0.04 2.97 2.72 2fn2A16 CYS 56 HB3 -0.02 -0.03 0.15 -0.04 2.97 3.02 2fn2A16 PRO 57 HA 0.05 0.01 0.37 -0.51 4.44 4.36 2fn2A16 PRO 57 HB2 0.03 0.05 0.15 -0.04 2.28 2.47 2fn2A16 PRO 57 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2fn2A16 PRO 57 HG2 0.05 0.15 0.05 -0.04 2.03 2.23 2fn2A16 PRO 57 HG3 0.05 -0.03 0.02 -0.04 2.03 2.03 2fn2A16 PRO 57 HD2 0.10 0.28 -0.25 -0.04 3.68 3.76 2fn2A16 PRO 57 HD3 0.20 -0.18 -0.53 -0.04 3.65 3.10 2fn2A16 MET 58 H 0.02 0.28 0.34 -0.55 8.47 8.56 2fn2A16 MET 58 HA 0.01 0.08 0.55 -0.75 4.52 4.40 2fn2A16 MET 58 HB2 0.00 0.01 -0.51 -0.04 2.15 1.61 2fn2A16 MET 58 HB3 -0.01 -0.03 -0.14 -0.04 2.03 1.81 2fn2A16 MET 58 HG2 0.02 0.23 0.06 -0.04 2.63 2.90 2fn2A16 MET 58 HG3 0.02 -0.06 -0.27 -0.04 2.56 2.20 2fn2A16 MET 58 HE3 0.02 0.01 -0.06 -0.04 2.10 2.03 2fn2A16 ALA 59 H 0.00 0.31 0.03 -0.55 8.40 8.19 2fn2A16 ALA 59 HA -0.01 0.13 0.30 -0.75 4.34 4.02 2fn2A16 ALA 59 HB3 0.00 0.02 -0.08 -0.04 1.41 1.32