============================================================================= 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 -7.937 3.659 -3.580 -99.200 -91.000 PHE 17 1.000 -2.109 2.594 -5.997 -99.200 -91.000 PHE 19 1.000 -0.901 3.914 0.033 -99.200 -91.000 TYR 21 0.840 2.699 4.656 4.901 -99.200 -91.000 HIS 24 0.900 3.816 11.778 3.033 -99.200 -91.000 TYR 26 0.840 3.476 8.432 -0.037 -99.200 -91.000 TRP 40 1.040 5.008 -0.039 1.731 -99.200 -91.000 TRP6 40 1.020 2.957 0.896 2.546 -99.200 -91.000 TYR 47 0.840 -1.137 1.858 6.394 -99.200 -91.000 PHE 53 1.000 1.738 -4.386 5.631 -99.200 -91.000 PHE 55 1.000 3.765 -8.148 0.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A13 VAL 1 HA -0.05 -0.08 0.16 -0.75 4.13 3.41 2fn2A13 VAL 1 HB -0.07 -0.00 0.10 -0.04 2.12 2.11 2fn2A13 VAL 1 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.64 2fn2A13 VAL 1 HG23 -0.06 -0.00 0.02 -0.04 0.95 0.86 2fn2A13 LEU 2 H -0.02 0.15 0.01 -0.55 8.37 7.96 2fn2A13 LEU 2 HA 0.01 0.17 0.86 -0.75 4.35 4.64 2fn2A13 LEU 2 HB2 0.00 -0.01 0.15 -0.04 1.64 1.74 2fn2A13 LEU 2 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 2fn2A13 LEU 2 HG 0.00 0.21 -0.23 -0.04 1.64 1.58 2fn2A13 LEU 2 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2fn2A13 LEU 2 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 2fn2A13 VAL 3 H 0.06 0.23 -0.07 -0.55 8.24 7.91 2fn2A13 VAL 3 HA 0.04 0.19 0.68 -0.75 4.13 4.29 2fn2A13 VAL 3 HB 0.25 0.04 0.10 -0.04 2.12 2.47 2fn2A13 VAL 3 HG13 0.09 -0.03 -0.11 -0.04 0.97 0.88 2fn2A13 VAL 3 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2fn2A13 GLN 4 H 0.04 0.36 0.01 -0.55 8.47 8.34 2fn2A13 GLN 4 HA 0.04 0.04 0.78 -0.75 4.36 4.46 2fn2A13 GLN 4 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 2fn2A13 GLN 4 HB3 0.03 0.00 -0.11 -0.04 2.02 1.90 2fn2A13 GLN 4 HG2 0.03 0.02 -0.10 -0.04 2.40 2.30 2fn2A13 GLN 4 HG3 0.03 -0.09 -0.38 -0.04 2.39 1.92 2fn2A13 GLN 4 HE21 0.02 0.11 -0.00 -0.04 6.97 7.05 2fn2A13 GLN 4 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 2fn2A13 THR 5 H 0.02 0.40 0.12 -0.55 8.28 8.27 2fn2A13 THR 5 HA 0.17 0.13 0.99 -0.75 4.39 4.92 2fn2A13 THR 5 HB -0.02 -0.37 0.30 -0.04 4.32 4.18 2fn2A13 THR 5 HG23 -0.00 0.02 -0.20 -0.04 1.22 0.99 2fn2A13 ARG 6 H 0.20 0.17 0.07 -0.55 8.46 8.34 2fn2A13 ARG 6 HA 0.03 0.01 0.63 -0.75 4.34 4.25 2fn2A13 ARG 6 HB2 0.03 0.07 -0.38 -0.04 1.90 1.58 2fn2A13 ARG 6 HB3 0.03 0.03 0.03 -0.04 1.80 1.86 2fn2A13 ARG 6 HG2 0.01 0.02 0.05 -0.04 1.67 1.71 2fn2A13 ARG 6 HG3 0.01 -0.01 -0.06 -0.04 1.67 1.56 2fn2A13 ARG 6 HD2 0.00 0.10 0.03 -0.04 3.22 3.31 2fn2A13 ARG 6 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 2fn2A13 GLY 7 H 0.13 -0.15 0.06 -0.55 8.43 7.93 2fn2A13 GLY 7 HA2 0.07 0.21 0.57 -0.51 4.01 4.35 2fn2A13 GLY 7 HA3 0.20 0.05 0.30 -0.51 4.01 4.05 2fn2A13 GLY 8 H 0.12 -0.16 0.17 -0.55 8.43 8.02 2fn2A13 GLY 8 HA2 -0.30 0.15 0.39 -0.51 4.01 3.75 2fn2A13 GLY 8 HA3 -0.79 0.09 0.51 -0.51 4.01 3.31 2fn2A13 ASN 9 H -0.46 0.29 0.24 -0.55 8.53 8.06 2fn2A13 ASN 9 HA -0.11 0.29 0.83 -0.75 4.76 5.01 2fn2A13 ASN 9 HB2 -0.10 0.07 0.20 -0.04 2.88 3.01 2fn2A13 ASN 9 HB3 -0.11 0.09 0.00 -0.04 2.79 2.73 2fn2A13 ASN 9 HD21 -0.00 0.12 -0.01 -0.04 7.03 7.09 2fn2A13 ASN 9 HD22 -0.03 -0.31 0.08 -0.04 7.74 7.44 2fn2A13 SER 10 H -0.17 -0.02 0.01 -0.55 8.46 7.73 2fn2A13 SER 10 HA -0.08 0.23 0.53 -0.75 4.49 4.42 2fn2A13 SER 10 HB2 -0.06 0.09 0.04 -0.04 3.95 3.97 2fn2A13 SER 10 HB3 -0.11 0.03 -0.02 -0.04 3.93 3.79 2fn2A13 ASN 11 H -0.06 0.02 -0.46 -0.55 8.53 7.47 2fn2A13 ASN 11 HA -0.02 0.04 0.15 -0.75 4.76 4.17 2fn2A13 ASN 11 HB2 -0.03 -0.01 -0.78 -0.04 2.88 2.02 2fn2A13 ASN 11 HB3 -0.02 0.10 0.08 -0.04 2.79 2.91 2fn2A13 ASN 11 HD21 -0.01 0.03 0.04 -0.04 7.03 7.04 2fn2A13 ASN 11 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2fn2A13 GLY 12 H -0.03 -0.24 -0.63 -0.55 8.43 6.99 2fn2A13 GLY 12 HA2 0.00 0.02 0.45 -0.51 4.01 3.98 2fn2A13 GLY 12 HA3 -0.00 0.20 0.87 -0.51 4.01 4.56 2fn2A13 ALA 13 H -0.02 0.16 0.19 -0.55 8.40 8.19 2fn2A13 ALA 13 HA -0.01 0.18 0.87 -0.75 4.34 4.63 2fn2A13 ALA 13 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.30 2fn2A13 LEU 14 H 0.00 0.16 0.15 -0.55 8.37 8.14 2fn2A13 LEU 14 HA 0.02 -0.14 0.78 -0.75 4.35 4.26 2fn2A13 LEU 14 HB2 0.02 -0.07 0.14 -0.04 1.64 1.69 2fn2A13 LEU 14 HB3 0.04 0.08 0.13 -0.04 1.64 1.84 2fn2A13 LEU 14 HG 0.04 -0.11 -0.30 -0.04 1.64 1.23 2fn2A13 LEU 14 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.84 2fn2A13 LEU 14 HD23 0.11 -0.05 -0.09 -0.04 0.89 0.81 2fn2A13 CYS 15 H -0.01 0.29 0.28 -0.55 8.50 8.52 2fn2A13 CYS 15 HA -0.19 -0.04 0.21 -0.75 4.58 3.81 2fn2A13 CYS 15 HB2 -0.17 -0.07 -0.10 -0.04 2.97 2.58 2fn2A13 CYS 15 HB3 0.00 -0.00 -0.01 -0.04 2.97 2.92 2fn2A13 HIS 16 H -0.51 0.38 0.21 -0.55 8.41 7.94 2fn2A13 HIS 16 HA -0.15 0.19 0.82 -0.75 4.63 4.73 2fn2A13 HIS 16 HB2 -0.07 0.06 -0.06 -0.04 3.26 3.16 2fn2A13 HIS 16 HB3 -0.15 0.04 -0.16 -0.04 3.20 2.89 2fn2A13 HIS 16 HD2 0.01 -0.03 -0.55 -0.04 6.97 6.36 2fn2A13 HIS 16 HE1 0.06 -0.02 -0.14 -0.04 7.75 7.61 2fn2A13 PHE 17 H -0.67 0.26 0.09 -0.55 8.34 7.46 2fn2A13 PHE 17 HA -0.16 -0.05 0.59 -0.75 4.62 4.25 2fn2A13 PHE 17 HB2 -0.14 0.03 -0.07 -0.04 3.15 2.94 2fn2A13 PHE 17 HB3 -0.04 -0.05 0.03 -0.04 3.06 2.95 2fn2A13 PHE 17 HD2 -0.01 -0.10 -0.28 -0.04 7.28 6.84 2fn2A13 PHE 17 HE2 -0.15 0.03 -0.36 -0.04 7.38 6.86 2fn2A13 PHE 17 HZ -0.17 -0.05 -0.25 -0.04 7.32 6.81 2fn2A13 PRO 18 HA 0.24 0.14 0.55 -0.51 4.44 4.85 2fn2A13 PRO 18 HB2 0.09 -0.07 -0.10 -0.04 2.28 2.16 2fn2A13 PRO 18 HB3 0.10 0.05 -0.06 -0.04 2.02 2.07 2fn2A13 PRO 18 HG2 0.07 -0.00 0.07 -0.04 2.03 2.13 2fn2A13 PRO 18 HG3 0.06 0.04 0.04 -0.04 2.03 2.13 2fn2A13 PRO 18 HD2 0.10 0.04 0.24 -0.04 3.68 4.02 2fn2A13 PRO 18 HD3 0.05 0.15 0.36 -0.04 3.65 4.16 2fn2A13 PHE 19 H 0.45 0.43 0.26 -0.55 8.34 8.93 2fn2A13 PHE 19 HA 0.20 0.16 0.97 -0.75 4.62 5.19 2fn2A13 PHE 19 HB2 0.11 0.20 0.03 -0.04 3.15 3.45 2fn2A13 PHE 19 HB3 -0.18 0.41 0.00 -0.04 3.06 3.25 2fn2A13 PHE 19 HD2 0.17 0.04 0.03 -0.04 7.28 7.48 2fn2A13 PHE 19 HE2 0.11 0.05 0.08 -0.04 7.38 7.58 2fn2A13 PHE 19 HZ -0.95 0.02 0.07 -0.04 7.32 6.42 2fn2A13 LEU 20 H 0.13 0.32 0.04 -0.55 8.37 8.31 2fn2A13 LEU 20 HA -0.09 0.03 0.17 -0.75 4.35 3.71 2fn2A13 LEU 20 HB2 0.07 0.29 0.15 -0.04 1.64 2.12 2fn2A13 LEU 20 HB3 0.08 -0.27 0.03 -0.04 1.64 1.44 2fn2A13 LEU 20 HG -0.02 0.07 -0.10 -0.04 1.64 1.55 2fn2A13 LEU 20 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 2fn2A13 LEU 20 HD23 -0.03 -0.04 -0.30 -0.04 0.89 0.47 2fn2A13 TYR 21 H -0.06 0.53 -0.01 -0.55 8.29 8.19 2fn2A13 TYR 21 HA -0.05 0.05 0.90 -0.75 4.56 4.70 2fn2A13 TYR 21 HB2 -0.46 0.03 -0.01 -0.04 3.06 2.58 2fn2A13 TYR 21 HB3 -0.08 0.18 0.27 -0.04 2.98 3.31 2fn2A13 TYR 21 HD2 -0.46 -0.02 0.01 -0.04 7.15 6.64 2fn2A13 TYR 21 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.49 2fn2A13 ASN 22 H -0.04 0.08 -0.03 -0.55 8.53 8.00 2fn2A13 ASN 22 HA -0.14 0.07 0.28 -0.75 4.76 4.22 2fn2A13 ASN 22 HB2 -1.16 0.01 -0.75 -0.04 2.88 0.93 2fn2A13 ASN 22 HB3 -0.34 0.06 0.30 -0.04 2.79 2.77 2fn2A13 ASN 22 HD21 -0.17 0.02 0.03 -0.04 7.03 6.87 2fn2A13 ASN 22 HD22 -0.13 0.02 -0.01 -0.04 7.74 7.59 2fn2A13 ASN 23 H -0.04 -0.03 -0.19 -0.55 8.53 7.73 2fn2A13 ASN 23 HA -0.06 -0.01 0.22 -0.75 4.76 4.16 2fn2A13 ASN 23 HB2 -0.06 -0.09 -0.63 -0.04 2.88 2.06 2fn2A13 ASN 23 HB3 -0.10 0.15 0.19 -0.04 2.79 2.98 2fn2A13 ASN 23 HD21 -0.03 -0.05 -0.06 -0.04 7.03 6.86 2fn2A13 ASN 23 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.68 2fn2A13 HIS 24 H -0.04 -0.01 -1.08 -0.55 8.41 6.74 2fn2A13 HIS 24 HA -0.22 0.21 0.80 -0.75 4.63 4.67 2fn2A13 HIS 24 HB2 -0.14 0.25 0.01 -0.04 3.26 3.35 2fn2A13 HIS 24 HB3 -0.04 -0.09 0.17 -0.04 3.20 3.20 2fn2A13 HIS 24 HD2 -0.06 0.04 -0.04 -0.04 6.97 6.87 2fn2A13 HIS 24 HE1 -0.11 -0.01 -0.02 -0.04 7.75 7.56 2fn2A13 ASN 25 H -0.19 0.26 -0.09 -0.55 8.53 7.96 2fn2A13 ASN 25 HA -0.10 -0.07 0.20 -0.75 4.76 4.04 2fn2A13 ASN 25 HB2 -0.11 0.03 0.13 -0.04 2.88 2.89 2fn2A13 ASN 25 HB3 -0.04 0.06 -0.05 -0.04 2.79 2.72 2fn2A13 ASN 25 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.95 2fn2A13 ASN 25 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.66 2fn2A13 TYR 26 H -0.14 0.35 0.26 -0.55 8.29 8.21 2fn2A13 TYR 26 HA 0.07 0.17 0.80 -0.75 4.56 4.85 2fn2A13 TYR 26 HB2 -0.40 0.11 0.26 -0.04 3.06 3.00 2fn2A13 TYR 26 HB3 0.27 -0.03 0.11 -0.04 2.98 3.30 2fn2A13 TYR 26 HD2 0.01 -0.00 0.09 -0.04 7.15 7.21 2fn2A13 TYR 26 HE2 -0.05 0.01 0.01 -0.04 6.85 6.78 2fn2A13 THR 27 H 0.33 0.18 0.09 -0.55 8.28 8.33 2fn2A13 THR 27 HA 0.42 0.10 0.91 -0.75 4.39 5.05 2fn2A13 THR 27 HB 0.05 0.03 0.17 -0.04 4.32 4.52 2fn2A13 THR 27 HG23 0.09 0.01 -0.01 -0.04 1.22 1.27 2fn2A13 ASP 28 H 0.49 0.19 -0.00 -0.55 8.40 8.53 2fn2A13 ASP 28 HA -0.44 0.11 0.32 -0.75 4.63 3.87 2fn2A13 ASP 28 HB2 -0.04 0.04 -0.65 -0.04 2.71 2.02 2fn2A13 ASP 28 HB3 -0.03 0.08 -0.07 -0.04 2.70 2.64 2fn2A13 CYS 29 H -0.10 0.12 0.11 -0.55 8.50 8.08 2fn2A13 CYS 29 HA -0.35 0.16 0.66 -0.75 4.58 4.29 2fn2A13 CYS 29 HB2 -0.11 -0.07 0.03 -0.04 2.97 2.78 2fn2A13 CYS 29 HB3 -0.16 0.14 -0.14 -0.04 2.97 2.77 2fn2A13 THR 30 H -0.94 0.42 0.28 -0.55 8.28 7.50 2fn2A13 THR 30 HA -0.27 0.22 0.91 -0.75 4.39 4.50 2fn2A13 THR 30 HB -0.70 0.10 -0.10 -0.04 4.32 3.57 2fn2A13 THR 30 HG23 -1.01 -0.02 0.00 -0.04 1.22 0.15 2fn2A13 SER 31 H -0.04 0.19 0.12 -0.55 8.46 8.19 2fn2A13 SER 31 HA 0.27 0.20 0.83 -0.75 4.49 5.04 2fn2A13 SER 31 HB2 0.09 -0.01 0.16 -0.04 3.95 4.15 2fn2A13 SER 31 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 2fn2A13 GLU 32 H 0.44 0.05 -0.32 -0.55 8.60 8.22 2fn2A13 GLU 32 HA 0.16 0.07 0.55 -0.75 4.29 4.31 2fn2A13 GLU 32 HB2 0.40 -0.05 0.08 -0.04 2.09 2.48 2fn2A13 GLU 32 HB3 0.59 0.05 -0.09 -0.04 1.99 2.51 2fn2A13 GLU 32 HG2 0.24 0.06 0.00 -0.04 2.34 2.60 2fn2A13 GLU 32 HG3 0.14 -0.01 0.06 -0.04 2.34 2.49 2fn2A13 GLY 33 H 0.02 0.14 0.15 -0.55 8.43 8.19 2fn2A13 GLY 33 HA2 -0.15 0.02 0.28 -0.51 4.01 3.65 2fn2A13 GLY 33 HA3 -0.34 0.06 0.35 -0.51 4.01 3.57 2fn2A13 ARG 34 H -0.05 0.06 -0.25 -0.55 8.46 7.67 2fn2A13 ARG 34 HA -0.13 0.20 0.57 -0.75 4.34 4.22 2fn2A13 ARG 34 HB2 0.07 0.12 0.06 -0.04 1.90 2.11 2fn2A13 ARG 34 HB3 0.08 -0.26 -0.05 -0.04 1.80 1.52 2fn2A13 ARG 34 HG2 0.26 0.04 -0.02 -0.04 1.67 1.90 2fn2A13 ARG 34 HG3 0.39 -0.02 -0.31 -0.04 1.67 1.68 2fn2A13 ARG 34 HD2 0.25 0.09 -0.03 -0.04 3.22 3.49 2fn2A13 ARG 34 HD3 0.18 -0.10 0.06 -0.04 3.22 3.32 2fn2A13 ARG 35 H -0.00 0.09 0.05 -0.55 8.46 8.04 2fn2A13 ARG 35 HA -0.00 0.02 0.28 -0.75 4.34 3.88 2fn2A13 ARG 35 HB2 -0.05 0.12 -0.87 -0.04 1.90 1.06 2fn2A13 ARG 35 HB3 -0.01 0.03 0.14 -0.04 1.80 1.92 2fn2A13 ARG 35 HG2 -0.02 -0.08 -0.03 -0.04 1.67 1.50 2fn2A13 ARG 35 HG3 -0.04 0.01 -0.10 -0.04 1.67 1.51 2fn2A13 ARG 35 HD2 -0.00 0.04 0.07 -0.04 3.22 3.28 2fn2A13 ARG 35 HD3 -0.00 -0.01 0.05 -0.04 3.22 3.22 2fn2A13 ASP 36 H 0.04 -0.12 -0.72 -0.55 8.40 7.06 2fn2A13 ASP 36 HA 0.04 0.23 0.85 -0.75 4.63 4.99 2fn2A13 ASP 36 HB2 0.08 -0.09 0.04 -0.04 2.71 2.70 2fn2A13 ASP 36 HB3 0.07 0.08 -0.04 -0.04 2.70 2.77 2fn2A13 ASN 37 H 0.09 0.18 -0.02 -0.55 8.53 8.24 2fn2A13 ASN 37 HA 0.05 0.04 0.37 -0.75 4.76 4.47 2fn2A13 ASN 37 HB2 0.04 -0.01 -0.73 -0.04 2.88 2.14 2fn2A13 ASN 37 HB3 0.04 -0.04 -0.01 -0.04 2.79 2.73 2fn2A13 ASN 37 HD21 0.02 0.10 0.08 -0.04 7.03 7.19 2fn2A13 ASN 37 HD22 0.02 -0.08 0.05 -0.04 7.74 7.69 2fn2A13 MET 38 H 0.08 0.08 0.07 -0.55 8.47 8.15 2fn2A13 MET 38 HA 0.07 0.06 0.41 -0.75 4.52 4.30 2fn2A13 MET 38 HB2 0.07 -0.04 0.13 -0.04 2.15 2.27 2fn2A13 MET 38 HB3 0.15 0.03 -0.07 -0.04 2.03 2.10 2fn2A13 MET 38 HG2 0.06 0.03 0.12 -0.04 2.63 2.79 2fn2A13 MET 38 HG3 0.04 -0.00 0.04 -0.04 2.56 2.59 2fn2A13 MET 38 HE3 0.02 0.02 0.05 -0.04 2.10 2.15 2fn2A13 LYS 39 H 0.07 0.10 0.17 -0.55 8.42 8.21 2fn2A13 LYS 39 HA 0.13 0.08 0.44 -0.75 4.32 4.22 2fn2A13 LYS 39 HB2 0.00 -0.02 0.09 -0.04 1.87 1.91 2fn2A13 LYS 39 HB3 -0.04 0.01 -0.03 -0.04 1.79 1.68 2fn2A13 LYS 39 HG2 -0.21 -0.03 -0.73 -0.04 1.46 0.44 2fn2A13 LYS 39 HG3 -0.03 -0.03 -0.79 -0.04 1.46 0.56 2fn2A13 LYS 39 HD2 -0.04 -0.00 -0.09 -0.04 1.69 1.52 2fn2A13 LYS 39 HD3 -0.10 0.33 -0.20 -0.04 1.68 1.68 2fn2A13 LYS 39 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2fn2A13 LYS 39 HE3 -0.01 -0.13 -0.14 -0.04 2.99 2.67 2fn2A13 TRP 40 H 0.12 0.47 0.31 -0.55 7.97 8.33 2fn2A13 TRP 40 HA 0.04 -0.03 0.81 -0.75 4.62 4.68 2fn2A13 TRP 40 HB2 -0.02 0.22 0.32 -0.04 3.23 3.71 2fn2A13 TRP 40 HB3 0.04 -0.00 0.09 -0.04 3.23 3.32 2fn2A13 TRP 40 HD1 -0.05 -0.08 0.11 -0.04 7.22 7.16 2fn2A13 TRP 40 HE1 -0.18 -0.37 -0.19 -0.04 10.20 9.42 2fn2A13 TRP 40 HE3 0.03 -0.12 -0.13 -0.04 7.59 7.33 2fn2A13 TRP 40 HZ2 -1.53 -0.06 -0.07 -0.04 7.44 5.74 2fn2A13 TRP 40 HZ3 0.38 -0.06 -0.14 -0.04 7.13 7.27 2fn2A13 TRP 40 HH2 -1.49 -0.05 -0.04 -0.04 7.19 5.56 2fn2A13 CYS 41 H 0.33 0.29 -0.00 -0.55 8.50 8.57 2fn2A13 CYS 41 HA -1.15 0.06 0.59 -0.75 4.58 3.33 2fn2A13 CYS 41 HB2 -0.20 0.06 -0.73 -0.04 2.97 2.05 2fn2A13 CYS 41 HB3 -0.21 -0.00 -0.21 -0.04 2.97 2.51 2fn2A13 GLY 42 H -2.03 0.19 0.16 -0.55 8.43 6.21 2fn2A13 GLY 42 HA2 0.35 0.04 0.75 -0.51 4.01 4.64 2fn2A13 GLY 42 HA3 0.38 0.03 0.39 -0.51 4.01 4.30 2fn2A13 THR 43 H 0.00 0.39 0.24 -0.55 8.28 8.37 2fn2A13 THR 43 HA -0.12 0.12 0.58 -0.75 4.39 4.21 2fn2A13 THR 43 HB -0.07 0.08 -0.12 -0.04 4.32 4.17 2fn2A13 THR 43 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.81 2fn2A13 THR 44 H 0.05 0.01 -0.02 -0.55 8.28 7.78 2fn2A13 THR 44 HA -0.05 0.28 0.72 -0.75 4.39 4.59 2fn2A13 THR 44 HB 0.03 -0.25 -0.08 -0.04 4.32 3.98 2fn2A13 THR 44 HG23 -0.04 0.06 -0.07 -0.04 1.22 1.13 2fn2A13 GLN 45 H -0.03 0.20 0.08 -0.55 8.47 8.17 2fn2A13 GLN 45 HA 0.18 0.22 0.71 -0.75 4.36 4.71 2fn2A13 GLN 45 HB2 -0.29 0.11 0.01 -0.04 2.15 1.95 2fn2A13 GLN 45 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 2fn2A13 GLN 45 HG2 0.04 -0.06 -0.07 -0.04 2.40 2.27 2fn2A13 GLN 45 HG3 0.11 0.04 0.18 -0.04 2.39 2.68 2fn2A13 GLN 45 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 2fn2A13 GLN 45 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 2fn2A13 ASN 46 H 0.09 0.06 -0.34 -0.55 8.53 7.79 2fn2A13 ASN 46 HA 0.11 0.17 0.76 -0.75 4.76 5.05 2fn2A13 ASN 46 HB2 0.04 0.05 -0.24 -0.04 2.88 2.69 2fn2A13 ASN 46 HB3 0.05 0.01 0.09 -0.04 2.79 2.89 2fn2A13 ASN 46 HD21 0.03 0.04 -0.05 -0.04 7.03 7.00 2fn2A13 ASN 46 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 2fn2A13 TYR 47 H 0.32 0.52 -0.00 -0.55 8.29 8.57 2fn2A13 TYR 47 HA 0.19 -0.09 0.45 -0.75 4.56 4.36 2fn2A13 TYR 47 HB2 0.35 0.25 0.24 -0.04 3.06 3.86 2fn2A13 TYR 47 HB3 0.25 -0.24 0.27 -0.04 2.98 3.22 2fn2A13 TYR 47 HD2 0.47 0.05 -0.11 -0.04 7.15 7.52 2fn2A13 TYR 47 HE2 0.27 0.06 -0.08 -0.04 6.85 7.07 2fn2A13 ASP 48 H 0.23 0.09 -0.24 -0.55 8.40 7.94 2fn2A13 ASP 48 HA 0.18 0.10 0.40 -0.75 4.63 4.55 2fn2A13 ASP 48 HB2 0.09 -0.13 0.06 -0.04 2.71 2.68 2fn2A13 ASP 48 HB3 0.06 0.15 -0.10 -0.04 2.70 2.77 2fn2A13 ALA 49 H 0.11 0.11 -0.41 -0.55 8.40 7.66 2fn2A13 ALA 49 HA 0.05 0.21 0.77 -0.75 4.34 4.60 2fn2A13 ALA 49 HB3 0.04 -0.02 0.03 -0.04 1.41 1.41 2fn2A13 ASP 50 H 0.07 0.09 -0.23 -0.55 8.40 7.79 2fn2A13 ASP 50 HA 0.00 0.22 0.87 -0.75 4.63 4.97 2fn2A13 ASP 50 HB2 0.02 0.07 -0.11 -0.04 2.71 2.64 2fn2A13 ASP 50 HB3 -0.04 -0.03 -0.18 -0.04 2.70 2.41 2fn2A13 GLN 51 H -0.07 0.06 0.26 -0.55 8.47 8.17 2fn2A13 GLN 51 HA -0.37 -0.06 0.41 -0.75 4.36 3.58 2fn2A13 GLN 51 HB2 0.02 0.02 -0.71 -0.04 2.15 1.44 2fn2A13 GLN 51 HB3 -0.01 0.04 0.40 -0.04 2.02 2.41 2fn2A13 GLN 51 HG2 0.09 -0.03 0.02 -0.04 2.40 2.44 2fn2A13 GLN 51 HG3 0.23 -0.06 0.04 -0.04 2.39 2.56 2fn2A13 GLN 51 HE21 0.11 0.05 -0.13 -0.04 6.97 6.95 2fn2A13 GLN 51 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.66 2fn2A13 LYS 52 H -0.89 0.04 0.05 -0.55 8.42 7.06 2fn2A13 LYS 52 HA -0.10 0.16 0.64 -0.75 4.32 4.27 2fn2A13 LYS 52 HB2 -0.12 0.16 -0.55 -0.04 1.87 1.32 2fn2A13 LYS 52 HB3 -0.11 -0.20 0.03 -0.04 1.79 1.46 2fn2A13 LYS 52 HG2 -0.09 0.03 -0.15 -0.04 1.46 1.21 2fn2A13 LYS 52 HG3 -0.14 -0.11 -0.21 -0.04 1.46 0.96 2fn2A13 LYS 52 HD2 -0.11 0.08 -0.14 -0.04 1.69 1.48 2fn2A13 LYS 52 HD3 -0.09 0.14 0.19 -0.04 1.68 1.88 2fn2A13 LYS 52 HE2 -0.05 0.13 -0.02 -0.04 2.99 3.01 2fn2A13 LYS 52 HE3 -0.06 -0.10 -0.08 -0.04 2.99 2.70 2fn2A13 PHE 53 H -0.04 0.22 0.15 -0.55 8.34 8.11 2fn2A13 PHE 53 HA 0.16 0.12 1.00 -0.75 4.62 5.15 2fn2A13 PHE 53 HB2 0.22 0.03 0.05 -0.04 3.15 3.41 2fn2A13 PHE 53 HB3 0.16 -0.04 -0.10 -0.04 3.06 3.04 2fn2A13 PHE 53 HD2 -0.23 0.02 -0.01 -0.04 7.28 7.02 2fn2A13 PHE 53 HE2 -0.20 0.05 -0.04 -0.04 7.38 7.16 2fn2A13 PHE 53 HZ -0.10 0.06 -0.03 -0.04 7.32 7.22 2fn2A13 GLY 54 H 0.26 0.34 0.24 -0.55 8.43 8.71 2fn2A13 GLY 54 HA2 -0.77 -0.05 0.74 -0.51 4.01 3.42 2fn2A13 GLY 54 HA3 -0.23 0.06 0.44 -0.51 4.01 3.77 2fn2A13 PHE 55 H 0.05 0.06 0.24 -0.55 8.34 8.13 2fn2A13 PHE 55 HA 0.20 0.20 1.00 -0.75 4.62 5.28 2fn2A13 PHE 55 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 2fn2A13 PHE 55 HB3 0.08 0.05 0.07 -0.04 3.06 3.21 2fn2A13 PHE 55 HD2 0.07 -0.04 0.01 -0.04 7.28 7.28 2fn2A13 PHE 55 HE2 0.04 -0.08 -0.04 -0.04 7.38 7.26 2fn2A13 PHE 55 HZ 0.03 0.11 -0.13 -0.04 7.32 7.29 2fn2A13 CYS 56 H 0.23 0.32 0.13 -0.55 8.50 8.63 2fn2A13 CYS 56 HA 0.07 0.15 0.77 -0.75 4.58 4.81 2fn2A13 CYS 56 HB2 -0.01 -0.04 -0.36 -0.04 2.97 2.52 2fn2A13 CYS 56 HB3 0.04 0.11 0.16 -0.04 2.97 3.24 2fn2A13 PRO 57 HA 0.04 -0.03 0.40 -0.51 4.44 4.34 2fn2A13 PRO 57 HB2 0.03 0.04 0.16 -0.04 2.28 2.47 2fn2A13 PRO 57 HB3 0.02 -0.02 0.09 -0.04 2.02 2.07 2fn2A13 PRO 57 HG2 0.06 0.08 0.19 -0.04 2.03 2.32 2fn2A13 PRO 57 HG3 0.08 -0.10 0.07 -0.04 2.03 2.04 2fn2A13 PRO 57 HD2 0.09 0.15 -0.01 -0.04 3.68 3.87 2fn2A13 PRO 57 HD3 0.19 -0.19 -0.62 -0.04 3.65 2.99 2fn2A13 MET 58 H 0.02 0.16 0.22 -0.55 8.47 8.32 2fn2A13 MET 58 HA 0.00 0.07 0.59 -0.75 4.52 4.43 2fn2A13 MET 58 HB2 0.00 0.03 -0.59 -0.04 2.15 1.54 2fn2A13 MET 58 HB3 -0.01 -0.06 0.03 -0.04 2.03 1.96 2fn2A13 MET 58 HG2 -0.00 0.26 0.21 -0.04 2.63 3.05 2fn2A13 MET 58 HG3 -0.02 -0.14 -0.07 -0.04 2.56 2.29 2fn2A13 MET 58 HE3 -0.01 0.03 0.08 -0.04 2.10 2.16 2fn2A13 ALA 59 H -0.00 0.31 0.04 -0.55 8.40 8.20 2fn2A13 ALA 59 HA -0.00 0.15 0.35 -0.75 4.34 4.08 2fn2A13 ALA 59 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37