============================================================================= 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 -7.494 3.515 -3.227 -99.200 -91.000 PHE 17 1.000 -1.795 2.108 -5.463 -99.200 -91.000 PHE 19 1.000 -0.673 3.853 0.521 -99.200 -91.000 TYR 21 0.840 2.559 4.536 5.543 -99.200 -91.000 HIS 24 0.900 3.770 11.757 2.933 -99.200 -91.000 TYR 26 0.840 3.639 8.299 0.488 -99.200 -91.000 TRP 40 1.040 4.744 -0.535 2.444 -99.200 -91.000 TRP6 40 1.020 2.803 0.603 3.271 -99.200 -91.000 TYR 47 0.840 -1.643 1.894 6.740 -99.200 -91.000 PHE 53 1.000 0.849 -4.900 5.552 -99.200 -91.000 PHE 55 1.000 3.276 -8.464 1.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A20 VAL 1 HA -0.03 -0.06 0.16 -0.75 4.13 3.44 2fn2A20 VAL 1 HB -0.07 0.01 0.02 -0.04 2.12 2.04 2fn2A20 VAL 1 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 2fn2A20 VAL 1 HG23 -0.11 -0.04 -0.08 -0.04 0.95 0.69 2fn2A20 LEU 2 H -0.01 0.13 -0.06 -0.55 8.37 7.88 2fn2A20 LEU 2 HA 0.03 0.16 0.76 -0.75 4.35 4.55 2fn2A20 LEU 2 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2fn2A20 LEU 2 HB3 0.01 0.10 -0.15 -0.04 1.64 1.56 2fn2A20 LEU 2 HG 0.00 -0.02 0.17 -0.04 1.64 1.75 2fn2A20 LEU 2 HD13 0.01 0.00 0.10 -0.04 0.93 1.00 2fn2A20 LEU 2 HD23 -0.00 0.02 -0.06 -0.04 0.89 0.80 2fn2A20 VAL 3 H 0.07 0.22 -0.11 -0.55 8.24 7.87 2fn2A20 VAL 3 HA 0.05 0.27 0.75 -0.75 4.13 4.44 2fn2A20 VAL 3 HB 0.05 0.01 -0.12 -0.04 2.12 2.02 2fn2A20 VAL 3 HG13 0.26 -0.00 -0.01 -0.04 0.97 1.17 2fn2A20 VAL 3 HG23 0.13 -0.00 -0.04 -0.04 0.95 0.99 2fn2A20 GLN 4 H 0.04 0.29 -0.12 -0.55 8.47 8.14 2fn2A20 GLN 4 HA 0.04 0.00 0.67 -0.75 4.36 4.31 2fn2A20 GLN 4 HB2 0.02 0.03 -0.04 -0.04 2.15 2.13 2fn2A20 GLN 4 HB3 0.03 0.00 -0.01 -0.04 2.02 2.00 2fn2A20 GLN 4 HG2 0.04 -0.01 0.17 -0.04 2.40 2.55 2fn2A20 GLN 4 HG3 0.03 -0.01 -0.12 -0.04 2.39 2.25 2fn2A20 GLN 4 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2fn2A20 GLN 4 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 2fn2A20 THR 5 H 0.02 0.27 0.00 -0.55 8.28 8.03 2fn2A20 THR 5 HA 0.12 0.24 0.90 -0.75 4.39 4.89 2fn2A20 THR 5 HB 0.12 0.15 0.14 -0.04 4.32 4.69 2fn2A20 THR 5 HG23 -0.03 0.12 0.03 -0.04 1.22 1.29 2fn2A20 ARG 6 H 0.17 0.10 0.09 -0.55 8.46 8.27 2fn2A20 ARG 6 HA 0.01 -0.11 0.47 -0.75 4.34 3.96 2fn2A20 ARG 6 HB2 0.02 0.09 0.09 -0.04 1.90 2.05 2fn2A20 ARG 6 HB3 0.02 0.16 -0.26 -0.04 1.80 1.69 2fn2A20 ARG 6 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.55 2fn2A20 ARG 6 HG3 0.02 0.07 -0.04 -0.04 1.67 1.67 2fn2A20 ARG 6 HD2 0.03 0.09 -0.48 -0.04 3.22 2.82 2fn2A20 ARG 6 HD3 0.07 -0.10 -0.14 -0.04 3.22 3.01 2fn2A20 GLY 7 H 0.07 -0.17 0.14 -0.55 8.43 7.92 2fn2A20 GLY 7 HA2 0.08 0.23 0.60 -0.51 4.01 4.41 2fn2A20 GLY 7 HA3 0.31 0.05 0.30 -0.51 4.01 4.16 2fn2A20 GLY 8 H -0.12 -0.19 0.19 -0.55 8.43 7.76 2fn2A20 GLY 8 HA2 -0.77 0.14 0.35 -0.51 4.01 3.23 2fn2A20 GLY 8 HA3 -1.14 0.04 0.44 -0.51 4.01 2.84 2fn2A20 ASN 9 H -0.61 0.50 0.31 -0.55 8.53 8.19 2fn2A20 ASN 9 HA -0.17 0.30 0.88 -0.75 4.76 5.02 2fn2A20 ASN 9 HB2 -0.23 -0.07 0.12 -0.04 2.88 2.66 2fn2A20 ASN 9 HB3 -0.12 0.11 0.19 -0.04 2.79 2.93 2fn2A20 ASN 9 HD21 -0.01 0.27 0.19 -0.04 7.03 7.43 2fn2A20 ASN 9 HD22 0.26 0.01 -0.00 -0.04 7.74 7.97 2fn2A20 SER 10 H -0.22 -0.06 0.00 -0.55 8.46 7.63 2fn2A20 SER 10 HA -0.09 0.24 0.54 -0.75 4.49 4.42 2fn2A20 SER 10 HB2 -0.15 -0.14 0.10 -0.04 3.95 3.72 2fn2A20 SER 10 HB3 -0.07 -0.08 -0.03 -0.04 3.93 3.70 2fn2A20 ASN 11 H -0.09 0.00 -0.52 -0.55 8.53 7.37 2fn2A20 ASN 11 HA -0.03 0.02 0.08 -0.75 4.76 4.08 2fn2A20 ASN 11 HB2 -0.04 0.02 -0.63 -0.04 2.88 2.18 2fn2A20 ASN 11 HB3 -0.03 0.07 0.10 -0.04 2.79 2.90 2fn2A20 ASN 11 HD21 -0.03 0.03 -0.10 -0.04 7.03 6.89 2fn2A20 ASN 11 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2fn2A20 GLY 12 H -0.03 -0.27 -0.56 -0.55 8.43 7.03 2fn2A20 GLY 12 HA2 -0.00 0.08 0.45 -0.51 4.01 4.03 2fn2A20 GLY 12 HA3 -0.01 0.19 0.87 -0.51 4.01 4.55 2fn2A20 ALA 13 H -0.02 0.12 0.06 -0.55 8.40 8.01 2fn2A20 ALA 13 HA -0.01 0.08 0.73 -0.75 4.34 4.39 2fn2A20 ALA 13 HB3 -0.04 0.05 -0.06 -0.04 1.41 1.32 2fn2A20 LEU 14 H -0.00 0.11 0.13 -0.55 8.37 8.07 2fn2A20 LEU 14 HA 0.02 -0.11 0.46 -0.75 4.35 3.96 2fn2A20 LEU 14 HB2 0.02 -0.04 0.16 -0.04 1.64 1.73 2fn2A20 LEU 14 HB3 0.02 0.17 -0.04 -0.04 1.64 1.76 2fn2A20 LEU 14 HG 0.05 0.08 0.01 -0.04 1.64 1.74 2fn2A20 LEU 14 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.71 2fn2A20 LEU 14 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 2fn2A20 CYS 15 H 0.04 0.21 0.23 -0.55 8.50 8.44 2fn2A20 CYS 15 HA -0.14 0.12 0.71 -0.75 4.58 4.52 2fn2A20 CYS 15 HB2 0.05 0.22 0.16 -0.04 2.97 3.36 2fn2A20 CYS 15 HB3 -0.11 -0.02 -0.08 -0.04 2.97 2.72 2fn2A20 HIS 16 H -0.60 0.46 0.20 -0.55 8.41 7.93 2fn2A20 HIS 16 HA -0.27 0.15 0.79 -0.75 4.63 4.55 2fn2A20 HIS 16 HB2 -0.12 0.04 -0.16 -0.04 3.26 2.98 2fn2A20 HIS 16 HB3 -0.21 0.07 -0.23 -0.04 3.20 2.79 2fn2A20 HIS 16 HD2 0.00 -0.02 -0.07 -0.04 6.97 6.84 2fn2A20 HIS 16 HE1 0.08 0.26 -0.16 -0.04 7.75 7.89 2fn2A20 PHE 17 H -0.68 0.27 0.12 -0.55 8.34 7.49 2fn2A20 PHE 17 HA -0.02 -0.05 0.48 -0.75 4.62 4.28 2fn2A20 PHE 17 HB2 -0.11 0.02 -0.03 -0.04 3.15 3.00 2fn2A20 PHE 17 HB3 0.02 -0.09 0.14 -0.04 3.06 3.08 2fn2A20 PHE 17 HD2 0.00 -0.06 -0.29 -0.04 7.28 6.88 2fn2A20 PHE 17 HE2 -0.17 -0.02 -0.33 -0.04 7.38 6.81 2fn2A20 PHE 17 HZ -0.13 -0.04 -0.21 -0.04 7.32 6.90 2fn2A20 PRO 18 HA 0.32 0.11 0.60 -0.51 4.44 4.97 2fn2A20 PRO 18 HB2 0.11 -0.10 -0.09 -0.04 2.28 2.17 2fn2A20 PRO 18 HB3 0.12 0.03 -0.07 -0.04 2.02 2.06 2fn2A20 PRO 18 HG2 0.07 -0.01 0.08 -0.04 2.03 2.13 2fn2A20 PRO 18 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2fn2A20 PRO 18 HD2 0.08 0.05 0.25 -0.04 3.68 4.01 2fn2A20 PRO 18 HD3 0.03 0.15 0.37 -0.04 3.65 4.15 2fn2A20 PHE 19 H 0.63 0.36 0.22 -0.55 8.34 9.00 2fn2A20 PHE 19 HA 0.23 0.21 0.93 -0.75 4.62 5.23 2fn2A20 PHE 19 HB2 0.16 0.02 -0.02 -0.04 3.15 3.27 2fn2A20 PHE 19 HB3 0.03 0.39 0.03 -0.04 3.06 3.47 2fn2A20 PHE 19 HD2 0.31 0.04 0.02 -0.04 7.28 7.60 2fn2A20 PHE 19 HE2 0.07 0.07 0.06 -0.04 7.38 7.53 2fn2A20 PHE 19 HZ -0.87 0.02 0.08 -0.04 7.32 6.50 2fn2A20 LEU 20 H 0.14 0.33 -0.00 -0.55 8.37 8.29 2fn2A20 LEU 20 HA -0.08 0.04 0.18 -0.75 4.35 3.74 2fn2A20 LEU 20 HB2 0.05 0.22 0.12 -0.04 1.64 1.99 2fn2A20 LEU 20 HB3 0.10 -0.25 0.15 -0.04 1.64 1.60 2fn2A20 LEU 20 HG 0.04 -0.22 -0.21 -0.04 1.64 1.21 2fn2A20 LEU 20 HD13 -0.06 0.02 -0.25 -0.04 0.93 0.60 2fn2A20 LEU 20 HD23 0.02 0.04 -0.02 -0.04 0.89 0.90 2fn2A20 TYR 21 H -0.05 0.50 0.04 -0.55 8.29 8.23 2fn2A20 TYR 21 HA -0.07 0.04 0.92 -0.75 4.56 4.70 2fn2A20 TYR 21 HB2 -0.53 0.02 -0.04 -0.04 3.06 2.47 2fn2A20 TYR 21 HB3 -0.15 0.18 0.23 -0.04 2.98 3.19 2fn2A20 TYR 21 HD2 -0.38 -0.06 0.02 -0.04 7.15 6.69 2fn2A20 TYR 21 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 2fn2A20 ASN 22 H 0.02 0.12 0.02 -0.55 8.53 8.15 2fn2A20 ASN 22 HA -0.11 0.07 0.28 -0.75 4.76 4.25 2fn2A20 ASN 22 HB2 -1.20 0.07 -0.66 -0.04 2.88 1.05 2fn2A20 ASN 22 HB3 -0.34 0.07 0.20 -0.04 2.79 2.68 2fn2A20 ASN 22 HD21 -0.30 0.03 -0.03 -0.04 7.03 6.69 2fn2A20 ASN 22 HD22 -0.08 0.02 -0.03 -0.04 7.74 7.61 2fn2A20 ASN 23 H -0.01 -0.09 -0.37 -0.55 8.53 7.51 2fn2A20 ASN 23 HA -0.03 -0.04 0.19 -0.75 4.76 4.12 2fn2A20 ASN 23 HB2 -0.04 -0.01 -0.76 -0.04 2.88 2.04 2fn2A20 ASN 23 HB3 -0.05 0.07 0.30 -0.04 2.79 3.07 2fn2A20 ASN 23 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 2fn2A20 ASN 23 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 2fn2A20 HIS 24 H -0.03 -0.14 -0.48 -0.55 8.41 7.22 2fn2A20 HIS 24 HA -0.22 0.19 0.77 -0.75 4.63 4.61 2fn2A20 HIS 24 HB2 -0.17 0.17 -0.25 -0.04 3.26 2.97 2fn2A20 HIS 24 HB3 -0.08 -0.09 0.19 -0.04 3.20 3.17 2fn2A20 HIS 24 HD2 -0.09 0.05 -0.02 -0.04 6.97 6.86 2fn2A20 HIS 24 HE1 -0.24 -0.01 -0.03 -0.04 7.75 7.43 2fn2A20 ASN 25 H -0.24 0.20 -0.03 -0.55 8.53 7.92 2fn2A20 ASN 25 HA -0.10 -0.08 0.22 -0.75 4.76 4.04 2fn2A20 ASN 25 HB2 -0.15 0.00 0.14 -0.04 2.88 2.83 2fn2A20 ASN 25 HB3 -0.08 0.07 -0.01 -0.04 2.79 2.73 2fn2A20 ASN 25 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 2fn2A20 ASN 25 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.65 2fn2A20 TYR 26 H -0.10 0.31 0.19 -0.55 8.29 8.14 2fn2A20 TYR 26 HA 0.09 0.18 0.84 -0.75 4.56 4.91 2fn2A20 TYR 26 HB2 -0.38 0.12 0.26 -0.04 3.06 3.02 2fn2A20 TYR 26 HB3 0.30 -0.01 0.15 -0.04 2.98 3.38 2fn2A20 TYR 26 HD2 -0.02 -0.03 0.12 -0.04 7.15 7.18 2fn2A20 TYR 26 HE2 -0.12 0.02 0.01 -0.04 6.85 6.71 2fn2A20 THR 27 H 0.31 0.10 0.21 -0.55 8.28 8.35 2fn2A20 THR 27 HA 0.32 0.09 0.96 -0.75 4.39 5.01 2fn2A20 THR 27 HB 0.05 0.05 0.09 -0.04 4.32 4.47 2fn2A20 THR 27 HG23 0.08 0.01 -0.38 -0.04 1.22 0.90 2fn2A20 ASP 28 H 0.22 -0.07 0.15 -0.55 8.40 8.16 2fn2A20 ASP 28 HA -0.54 0.25 0.77 -0.75 4.63 4.36 2fn2A20 ASP 28 HB2 -0.02 -0.07 0.01 -0.04 2.71 2.59 2fn2A20 ASP 28 HB3 -0.12 -0.00 0.15 -0.04 2.70 2.68 2fn2A20 CYS 29 H -0.17 0.14 0.11 -0.55 8.50 8.04 2fn2A20 CYS 29 HA -0.27 0.18 0.61 -0.75 4.58 4.34 2fn2A20 CYS 29 HB2 -0.10 -0.04 0.02 -0.04 2.97 2.81 2fn2A20 CYS 29 HB3 -0.12 0.02 -0.23 -0.04 2.97 2.59 2fn2A20 THR 30 H -0.79 0.54 0.39 -0.55 8.28 7.88 2fn2A20 THR 30 HA -0.24 0.21 0.98 -0.75 4.39 4.58 2fn2A20 THR 30 HB -0.64 0.11 -0.05 -0.04 4.32 3.70 2fn2A20 THR 30 HG23 -0.88 0.00 0.11 -0.04 1.22 0.42 2fn2A20 SER 31 H -0.05 0.28 0.16 -0.55 8.46 8.30 2fn2A20 SER 31 HA 0.28 0.14 0.94 -0.75 4.49 5.11 2fn2A20 SER 31 HB2 0.11 0.08 0.37 -0.04 3.95 4.46 2fn2A20 SER 31 HB3 0.04 0.07 0.13 -0.04 3.93 4.13 2fn2A20 GLU 32 H 0.21 0.18 -0.37 -0.55 8.60 8.07 2fn2A20 GLU 32 HA 0.11 0.14 0.42 -0.75 4.29 4.20 2fn2A20 GLU 32 HB2 0.11 -0.01 0.08 -0.04 2.09 2.24 2fn2A20 GLU 32 HB3 0.45 0.00 -0.01 -0.04 1.99 2.39 2fn2A20 GLU 32 HG2 0.18 0.02 -0.01 -0.04 2.34 2.49 2fn2A20 GLU 32 HG3 0.09 0.03 0.13 -0.04 2.34 2.55 2fn2A20 GLY 33 H 0.39 -0.08 -0.67 -0.55 8.43 7.53 2fn2A20 GLY 33 HA2 0.01 0.28 0.77 -0.51 4.01 4.56 2fn2A20 GLY 33 HA3 -0.14 -0.01 0.22 -0.51 4.01 3.56 2fn2A20 ARG 34 H 0.14 0.22 -0.19 -0.55 8.46 8.08 2fn2A20 ARG 34 HA 0.04 0.27 0.89 -0.75 4.34 4.78 2fn2A20 ARG 34 HB2 0.16 -0.05 0.31 -0.04 1.90 2.28 2fn2A20 ARG 34 HB3 0.12 -0.09 0.04 -0.04 1.80 1.84 2fn2A20 ARG 34 HG2 0.10 0.16 -0.25 -0.04 1.67 1.64 2fn2A20 ARG 34 HG3 0.33 -0.17 -0.22 -0.04 1.67 1.57 2fn2A20 ARG 34 HD2 0.51 -0.02 -0.27 -0.04 3.22 3.40 2fn2A20 ARG 34 HD3 0.30 0.19 -0.37 -0.04 3.22 3.30 2fn2A20 ARG 35 H 0.09 0.19 0.29 -0.55 8.46 8.48 2fn2A20 ARG 35 HA 0.04 -0.01 0.35 -0.75 4.34 3.98 2fn2A20 ARG 35 HB2 0.03 0.00 0.16 -0.04 1.90 2.05 2fn2A20 ARG 35 HB3 0.04 0.02 -0.03 -0.04 1.80 1.79 2fn2A20 ARG 35 HG2 0.03 -0.11 -0.98 -0.04 1.67 0.57 2fn2A20 ARG 35 HG3 0.03 0.13 -0.14 -0.04 1.67 1.65 2fn2A20 ARG 35 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2fn2A20 ARG 35 HD3 0.02 -0.01 -0.14 -0.04 3.22 3.05 2fn2A20 ASP 36 H 0.05 -0.24 -0.73 -0.55 8.40 6.93 2fn2A20 ASP 36 HA 0.02 0.24 0.94 -0.75 4.63 5.08 2fn2A20 ASP 36 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 2fn2A20 ASP 36 HB3 0.03 0.24 -0.04 -0.04 2.70 2.88 2fn2A20 ASN 37 H 0.05 -0.07 0.04 -0.55 8.53 8.01 2fn2A20 ASN 37 HA 0.03 0.07 0.30 -0.75 4.76 4.40 2fn2A20 ASN 37 HB2 0.02 0.13 -0.67 -0.04 2.88 2.32 2fn2A20 ASN 37 HB3 0.02 -0.04 0.10 -0.04 2.79 2.82 2fn2A20 ASN 37 HD21 0.02 0.37 0.26 -0.04 7.03 7.63 2fn2A20 ASN 37 HD22 0.01 -0.07 0.07 -0.04 7.74 7.71 2fn2A20 MET 38 H 0.06 0.12 0.19 -0.55 8.47 8.29 2fn2A20 MET 38 HA 0.06 0.11 0.35 -0.75 4.52 4.28 2fn2A20 MET 38 HB2 0.07 -0.07 -0.72 -0.04 2.15 1.39 2fn2A20 MET 38 HB3 0.14 -0.03 -0.08 -0.04 2.03 2.02 2fn2A20 MET 38 HG2 0.07 -0.08 0.11 -0.04 2.63 2.68 2fn2A20 MET 38 HG3 0.04 0.18 0.35 -0.04 2.56 3.09 2fn2A20 MET 38 HE3 -0.02 -0.02 -0.01 -0.04 2.10 2.01 2fn2A20 LYS 39 H 0.11 0.27 0.16 -0.55 8.42 8.41 2fn2A20 LYS 39 HA 0.16 0.08 0.76 -0.75 4.32 4.57 2fn2A20 LYS 39 HB2 0.02 -0.02 -0.25 -0.04 1.87 1.58 2fn2A20 LYS 39 HB3 -0.02 0.08 -0.10 -0.04 1.79 1.71 2fn2A20 LYS 39 HG2 -0.21 0.03 -0.71 -0.04 1.46 0.53 2fn2A20 LYS 39 HG3 -0.03 -0.08 -0.61 -0.04 1.46 0.69 2fn2A20 LYS 39 HD2 -0.08 0.07 -0.17 -0.04 1.69 1.47 2fn2A20 LYS 39 HD3 -0.11 0.04 -0.03 -0.04 1.68 1.55 2fn2A20 LYS 39 HE2 0.00 -0.04 -0.18 -0.04 2.99 2.74 2fn2A20 LYS 39 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.92 2fn2A20 TRP 40 H -0.03 0.39 0.19 -0.55 7.97 7.97 2fn2A20 TRP 40 HA 0.07 0.05 0.95 -0.75 4.62 4.93 2fn2A20 TRP 40 HB2 0.03 0.26 0.29 -0.04 3.23 3.77 2fn2A20 TRP 40 HB3 0.08 -0.06 -0.02 -0.04 3.23 3.19 2fn2A20 TRP 40 HD1 -0.01 -0.14 0.15 -0.04 7.22 7.18 2fn2A20 TRP 40 HE1 -0.09 -0.36 -0.03 -0.04 10.20 9.68 2fn2A20 TRP 40 HE3 0.03 -0.00 -0.17 -0.04 7.59 7.41 2fn2A20 TRP 40 HZ2 -0.92 0.00 -0.08 -0.04 7.44 6.40 2fn2A20 TRP 40 HZ3 0.33 -0.02 -0.15 -0.04 7.13 7.25 2fn2A20 TRP 40 HH2 -1.91 -0.02 -0.06 -0.04 7.19 5.16 2fn2A20 CYS 41 H 0.24 0.51 0.15 -0.55 8.50 8.85 2fn2A20 CYS 41 HA -1.02 0.08 0.74 -0.75 4.58 3.62 2fn2A20 CYS 41 HB2 -0.29 0.14 -0.07 -0.04 2.97 2.71 2fn2A20 CYS 41 HB3 -0.09 0.01 -0.32 -0.04 2.97 2.52 2fn2A20 GLY 42 H -2.37 0.17 0.17 -0.55 8.43 5.86 2fn2A20 GLY 42 HA2 0.25 0.03 0.74 -0.51 4.01 4.52 2fn2A20 GLY 42 HA3 0.24 0.01 0.39 -0.51 4.01 4.15 2fn2A20 THR 43 H -0.02 0.37 0.20 -0.55 8.28 8.27 2fn2A20 THR 43 HA -0.14 0.16 0.74 -0.75 4.39 4.39 2fn2A20 THR 43 HB -0.10 0.11 -0.01 -0.04 4.32 4.28 2fn2A20 THR 43 HG23 -0.14 -0.04 -0.27 -0.04 1.22 0.72 2fn2A20 THR 44 H -0.01 -0.05 0.01 -0.55 8.28 7.69 2fn2A20 THR 44 HA -0.12 0.28 0.63 -0.75 4.39 4.42 2fn2A20 THR 44 HB -0.03 -0.22 0.04 -0.04 4.32 4.06 2fn2A20 THR 44 HG23 -0.07 0.06 -0.09 -0.04 1.22 1.08 2fn2A20 GLN 45 H -0.10 0.17 0.07 -0.55 8.47 8.07 2fn2A20 GLN 45 HA -0.07 0.30 0.74 -0.75 4.36 4.58 2fn2A20 GLN 45 HB2 -0.16 -0.02 0.05 -0.04 2.15 1.98 2fn2A20 GLN 45 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.99 2fn2A20 GLN 45 HG2 -0.01 0.09 0.02 -0.04 2.40 2.46 2fn2A20 GLN 45 HG3 -1.17 0.05 -0.19 -0.04 2.39 1.04 2fn2A20 GLN 45 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 2fn2A20 GLN 45 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2fn2A20 ASN 46 H 0.05 0.04 -0.24 -0.55 8.53 7.84 2fn2A20 ASN 46 HA 0.12 0.13 0.69 -0.75 4.76 4.93 2fn2A20 ASN 46 HB2 0.04 0.16 -0.32 -0.04 2.88 2.72 2fn2A20 ASN 46 HB3 0.04 0.02 0.07 -0.04 2.79 2.88 2fn2A20 ASN 46 HD21 0.03 0.08 -0.03 -0.04 7.03 7.07 2fn2A20 ASN 46 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 2fn2A20 TYR 47 H 0.32 0.48 0.08 -0.55 8.29 8.63 2fn2A20 TYR 47 HA 0.18 -0.11 0.50 -0.75 4.56 4.37 2fn2A20 TYR 47 HB2 0.35 0.18 0.23 -0.04 3.06 3.78 2fn2A20 TYR 47 HB3 0.28 -0.15 0.29 -0.04 2.98 3.36 2fn2A20 TYR 47 HD2 0.45 0.05 -0.11 -0.04 7.15 7.50 2fn2A20 TYR 47 HE2 0.25 0.06 -0.09 -0.04 6.85 7.02 2fn2A20 ASP 48 H 0.25 0.11 -0.23 -0.55 8.40 7.98 2fn2A20 ASP 48 HA 0.22 0.09 0.38 -0.75 4.63 4.57 2fn2A20 ASP 48 HB2 0.11 -0.11 0.03 -0.04 2.71 2.70 2fn2A20 ASP 48 HB3 0.08 0.14 -0.10 -0.04 2.70 2.77 2fn2A20 ALA 49 H 0.11 0.13 -0.46 -0.55 8.40 7.63 2fn2A20 ALA 49 HA 0.05 0.22 0.79 -0.75 4.34 4.64 2fn2A20 ALA 49 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 2fn2A20 ASP 50 H 0.06 0.06 -0.11 -0.55 8.40 7.87 2fn2A20 ASP 50 HA -0.02 0.24 0.90 -0.75 4.63 4.99 2fn2A20 ASP 50 HB2 -0.00 0.08 -0.05 -0.04 2.71 2.69 2fn2A20 ASP 50 HB3 -0.08 -0.05 -0.13 -0.04 2.70 2.40 2fn2A20 GLN 51 H -0.12 0.05 0.30 -0.55 8.47 8.15 2fn2A20 GLN 51 HA -0.48 -0.05 0.39 -0.75 4.36 3.47 2fn2A20 GLN 51 HB2 -0.01 0.09 -0.76 -0.04 2.15 1.43 2fn2A20 GLN 51 HB3 -0.03 0.00 0.36 -0.04 2.02 2.31 2fn2A20 GLN 51 HG2 0.16 -0.07 0.03 -0.04 2.40 2.48 2fn2A20 GLN 51 HG3 0.17 0.04 -0.01 -0.04 2.39 2.55 2fn2A20 GLN 51 HE21 0.10 -0.04 -0.01 -0.04 6.97 6.98 2fn2A20 GLN 51 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 2fn2A20 LYS 52 H -0.79 0.02 0.07 -0.55 8.42 7.17 2fn2A20 LYS 52 HA -0.11 0.20 0.77 -0.75 4.32 4.43 2fn2A20 LYS 52 HB2 -0.15 -0.07 -0.29 -0.04 1.87 1.32 2fn2A20 LYS 52 HB3 -0.13 -0.13 -0.04 -0.04 1.79 1.46 2fn2A20 LYS 52 HG2 -0.12 0.03 -0.12 -0.04 1.46 1.22 2fn2A20 LYS 52 HG3 -0.12 0.04 0.13 -0.04 1.46 1.47 2fn2A20 LYS 52 HD2 -0.09 -0.04 -0.39 -0.04 1.69 1.12 2fn2A20 LYS 52 HD3 -0.07 -0.01 -0.10 -0.04 1.68 1.45 2fn2A20 LYS 52 HE2 -0.06 -0.05 0.07 -0.04 2.99 2.90 2fn2A20 LYS 52 HE3 -0.05 0.18 0.03 -0.04 2.99 3.10 2fn2A20 PHE 53 H -0.00 0.21 0.15 -0.55 8.34 8.15 2fn2A20 PHE 53 HA 0.14 0.14 1.02 -0.75 4.62 5.16 2fn2A20 PHE 53 HB2 0.20 0.02 0.06 -0.04 3.15 3.39 2fn2A20 PHE 53 HB3 0.05 -0.02 -0.12 -0.04 3.06 2.94 2fn2A20 PHE 53 HD2 -0.25 0.03 -0.03 -0.04 7.28 6.99 2fn2A20 PHE 53 HE2 -0.35 0.06 -0.09 -0.04 7.38 6.96 2fn2A20 PHE 53 HZ -0.15 0.10 -0.06 -0.04 7.32 7.17 2fn2A20 GLY 54 H 0.27 0.39 0.33 -0.55 8.43 8.88 2fn2A20 GLY 54 HA2 -0.72 -0.13 0.69 -0.51 4.01 3.34 2fn2A20 GLY 54 HA3 -0.22 0.16 0.38 -0.51 4.01 3.83 2fn2A20 PHE 55 H -0.00 -0.01 0.22 -0.55 8.34 8.00 2fn2A20 PHE 55 HA 0.22 0.16 0.92 -0.75 4.62 5.17 2fn2A20 PHE 55 HB2 0.05 -0.01 0.11 -0.04 3.15 3.25 2fn2A20 PHE 55 HB3 0.08 0.07 0.09 -0.04 3.06 3.26 2fn2A20 PHE 55 HD2 0.08 -0.07 0.01 -0.04 7.28 7.26 2fn2A20 PHE 55 HE2 0.07 -0.02 -0.11 -0.04 7.38 7.28 2fn2A20 PHE 55 HZ 0.12 0.11 -0.13 -0.04 7.32 7.38 2fn2A20 CYS 56 H 0.27 0.33 0.20 -0.55 8.50 8.75 2fn2A20 CYS 56 HA 0.10 0.21 0.75 -0.75 4.58 4.88 2fn2A20 CYS 56 HB2 0.04 -0.08 -0.36 -0.04 2.97 2.53 2fn2A20 CYS 56 HB3 0.07 0.16 0.04 -0.04 2.97 3.20 2fn2A20 PRO 57 HA 0.04 -0.00 0.38 -0.51 4.44 4.35 2fn2A20 PRO 57 HB2 0.03 0.06 0.24 -0.04 2.28 2.57 2fn2A20 PRO 57 HB3 0.03 -0.00 0.11 -0.04 2.02 2.11 2fn2A20 PRO 57 HG2 0.06 0.24 0.12 -0.04 2.03 2.41 2fn2A20 PRO 57 HG3 0.08 -0.07 0.04 -0.04 2.03 2.04 2fn2A20 PRO 57 HD2 0.10 0.20 -0.23 -0.04 3.68 3.71 2fn2A20 PRO 57 HD3 0.20 -0.17 -0.62 -0.04 3.65 3.01 2fn2A20 MET 58 H 0.03 0.31 0.33 -0.55 8.47 8.59 2fn2A20 MET 58 HA 0.01 0.01 0.48 -0.75 4.52 4.26 2fn2A20 MET 58 HB2 0.01 0.08 -0.76 -0.04 2.15 1.44 2fn2A20 MET 58 HB3 -0.01 -0.05 -0.08 -0.04 2.03 1.85 2fn2A20 MET 58 HG2 -0.00 -0.02 0.14 -0.04 2.63 2.71 2fn2A20 MET 58 HG3 -0.00 0.00 -0.04 -0.04 2.56 2.48 2fn2A20 MET 58 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 2fn2A20 ALA 59 H -0.00 0.13 0.04 -0.55 8.40 8.02 2fn2A20 ALA 59 HA -0.00 0.05 0.18 -0.75 4.34 3.81 2fn2A20 ALA 59 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47