============================================================================= 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 -7.517 2.845 -2.716 -99.200 -91.000 PHE 17 1.000 -2.002 1.599 -5.646 -99.200 -91.000 PHE 19 1.000 -0.614 3.941 0.330 -99.200 -91.000 TYR 21 0.840 2.525 4.499 5.470 -99.200 -91.000 HIS 24 0.900 3.014 12.492 5.088 -99.200 -91.000 TYR 26 0.840 3.567 8.766 0.695 -99.200 -91.000 TRP 40 1.040 4.908 -0.435 2.190 -99.200 -91.000 TRP6 40 1.020 3.079 0.810 3.106 -99.200 -91.000 TYR 47 0.840 -1.401 1.961 6.663 -99.200 -91.000 PHE 53 1.000 1.011 -4.762 5.361 -99.200 -91.000 PHE 55 1.000 3.114 -8.032 0.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fn2A4 VAL 1 HA -0.03 -0.07 0.15 -0.75 4.13 3.42 2fn2A4 VAL 1 HB -0.12 -0.06 -0.07 -0.04 2.12 1.82 2fn2A4 VAL 1 HG13 -0.10 0.00 0.01 -0.04 0.97 0.84 2fn2A4 VAL 1 HG23 -0.11 0.01 -0.02 -0.04 0.95 0.78 2fn2A4 LEU 2 H -0.01 0.10 -0.05 -0.55 8.37 7.86 2fn2A4 LEU 2 HA 0.03 0.25 0.82 -0.75 4.35 4.70 2fn2A4 LEU 2 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 2fn2A4 LEU 2 HB3 0.02 -0.02 0.23 -0.04 1.64 1.83 2fn2A4 LEU 2 HG 0.02 0.16 -0.07 -0.04 1.64 1.71 2fn2A4 LEU 2 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2fn2A4 LEU 2 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 2fn2A4 VAL 3 H 0.06 0.25 -0.30 -0.55 8.24 7.71 2fn2A4 VAL 3 HA 0.06 0.16 0.53 -0.75 4.13 4.12 2fn2A4 VAL 3 HB 0.27 0.03 0.06 -0.04 2.12 2.43 2fn2A4 VAL 3 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 2fn2A4 VAL 3 HG23 -0.11 -0.02 -0.18 -0.04 0.95 0.61 2fn2A4 GLN 4 H 0.06 0.34 0.09 -0.55 8.47 8.41 2fn2A4 GLN 4 HA 0.06 -0.02 0.76 -0.75 4.36 4.41 2fn2A4 GLN 4 HB2 0.04 -0.00 -0.04 -0.04 2.15 2.11 2fn2A4 GLN 4 HB3 0.04 0.03 -0.04 -0.04 2.02 2.02 2fn2A4 GLN 4 HG2 0.04 0.10 0.05 -0.04 2.40 2.56 2fn2A4 GLN 4 HG3 0.06 -0.04 0.08 -0.04 2.39 2.45 2fn2A4 GLN 4 HE21 0.03 0.04 -0.01 -0.04 6.97 6.99 2fn2A4 GLN 4 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 2fn2A4 THR 5 H 0.03 0.45 0.27 -0.55 8.28 8.47 2fn2A4 THR 5 HA 0.16 0.13 0.94 -0.75 4.39 4.87 2fn2A4 THR 5 HB -0.11 -0.27 0.21 -0.04 4.32 4.11 2fn2A4 THR 5 HG23 -0.01 0.11 -0.12 -0.04 1.22 1.16 2fn2A4 ARG 6 H 0.22 0.18 0.03 -0.55 8.46 8.34 2fn2A4 ARG 6 HA 0.03 0.03 0.73 -0.75 4.34 4.38 2fn2A4 ARG 6 HB2 0.05 0.01 -0.34 -0.04 1.90 1.58 2fn2A4 ARG 6 HB3 0.05 0.04 0.18 -0.04 1.80 2.03 2fn2A4 ARG 6 HG2 0.02 0.03 -0.02 -0.04 1.67 1.66 2fn2A4 ARG 6 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 2fn2A4 ARG 6 HD2 0.02 0.03 -0.06 -0.04 3.22 3.16 2fn2A4 ARG 6 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 2fn2A4 GLY 7 H 0.03 -0.05 0.01 -0.55 8.43 7.87 2fn2A4 GLY 7 HA2 0.07 0.10 0.34 -0.51 4.01 4.01 2fn2A4 GLY 7 HA3 0.19 0.17 0.57 -0.51 4.01 4.43 2fn2A4 GLY 8 H 0.01 -0.10 0.06 -0.55 8.43 7.85 2fn2A4 GLY 8 HA2 -0.25 0.19 0.42 -0.51 4.01 3.86 2fn2A4 GLY 8 HA3 -1.00 -0.03 0.38 -0.51 4.01 2.86 2fn2A4 ASN 9 H -0.93 0.52 0.19 -0.55 8.53 7.76 2fn2A4 ASN 9 HA -0.24 0.27 0.85 -0.75 4.76 4.89 2fn2A4 ASN 9 HB2 -0.59 -0.14 0.27 -0.04 2.88 2.39 2fn2A4 ASN 9 HB3 -0.21 0.09 0.30 -0.04 2.79 2.93 2fn2A4 ASN 9 HD21 0.07 0.13 0.15 -0.04 7.03 7.34 2fn2A4 ASN 9 HD22 0.28 0.03 0.02 -0.04 7.74 8.02 2fn2A4 SER 10 H -0.22 -0.07 -0.28 -0.55 8.46 7.33 2fn2A4 SER 10 HA -0.12 0.31 0.79 -0.75 4.49 4.71 2fn2A4 SER 10 HB2 -0.09 0.11 -0.01 -0.04 3.95 3.92 2fn2A4 SER 10 HB3 -0.17 0.07 -0.13 -0.04 3.93 3.66 2fn2A4 ASN 11 H -0.10 -0.00 -0.15 -0.55 8.53 7.74 2fn2A4 ASN 11 HA -0.03 0.02 0.23 -0.75 4.76 4.22 2fn2A4 ASN 11 HB2 -0.05 0.11 -0.74 -0.04 2.88 2.16 2fn2A4 ASN 11 HB3 -0.03 0.04 0.14 -0.04 2.79 2.90 2fn2A4 ASN 11 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.89 2fn2A4 ASN 11 HD22 -0.03 -0.00 -0.05 -0.04 7.74 7.62 2fn2A4 GLY 12 H -0.04 -0.24 -0.65 -0.55 8.43 6.95 2fn2A4 GLY 12 HA2 -0.00 -0.04 0.38 -0.51 4.01 3.84 2fn2A4 GLY 12 HA3 -0.01 0.21 0.90 -0.51 4.01 4.60 2fn2A4 ALA 13 H -0.02 0.32 0.25 -0.55 8.40 8.41 2fn2A4 ALA 13 HA -0.01 0.11 0.66 -0.75 4.34 4.34 2fn2A4 ALA 13 HB3 -0.04 0.05 -0.14 -0.04 1.41 1.24 2fn2A4 LEU 14 H -0.00 0.16 0.16 -0.55 8.37 8.15 2fn2A4 LEU 14 HA 0.03 -0.21 0.73 -0.75 4.35 4.15 2fn2A4 LEU 14 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 2fn2A4 LEU 14 HB3 0.04 0.13 0.07 -0.04 1.64 1.84 2fn2A4 LEU 14 HG 0.05 -0.17 -0.07 -0.04 1.64 1.41 2fn2A4 LEU 14 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 2fn2A4 LEU 14 HD23 0.11 0.07 -0.29 -0.04 0.89 0.74 2fn2A4 CYS 15 H 0.03 0.24 0.33 -0.55 8.50 8.56 2fn2A4 CYS 15 HA -0.17 -0.04 0.27 -0.75 4.58 3.90 2fn2A4 CYS 15 HB2 0.06 0.20 0.09 -0.04 2.97 3.28 2fn2A4 CYS 15 HB3 -0.12 -0.01 -0.13 -0.04 2.97 2.67 2fn2A4 HIS 16 H -0.68 0.43 0.20 -0.55 8.41 7.82 2fn2A4 HIS 16 HA -0.13 0.15 0.74 -0.75 4.63 4.63 2fn2A4 HIS 16 HB2 -0.07 0.01 -0.04 -0.04 3.26 3.13 2fn2A4 HIS 16 HB3 -0.17 0.01 -0.24 -0.04 3.20 2.76 2fn2A4 HIS 16 HD2 -0.06 -0.15 -0.79 -0.04 6.97 5.93 2fn2A4 HIS 16 HE1 0.06 0.02 -0.23 -0.04 7.75 7.56 2fn2A4 PHE 17 H 0.38 0.25 0.12 -0.55 8.34 8.53 2fn2A4 PHE 17 HA -0.16 0.01 0.45 -0.75 4.62 4.17 2fn2A4 PHE 17 HB2 0.04 0.03 -0.07 -0.04 3.15 3.10 2fn2A4 PHE 17 HB3 0.05 -0.06 0.03 -0.04 3.06 3.04 2fn2A4 PHE 17 HD2 -0.01 0.01 -0.25 -0.04 7.28 6.99 2fn2A4 PHE 17 HE2 -0.14 0.02 -0.33 -0.04 7.38 6.88 2fn2A4 PHE 17 HZ -0.10 -0.00 -0.20 -0.04 7.32 6.97 2fn2A4 PRO 18 HA 0.31 0.15 0.38 -0.51 4.44 4.76 2fn2A4 PRO 18 HB2 0.09 -0.05 -0.23 -0.04 2.28 2.05 2fn2A4 PRO 18 HB3 0.13 -0.01 -0.18 -0.04 2.02 1.92 2fn2A4 PRO 18 HG2 0.09 0.01 0.02 -0.04 2.03 2.11 2fn2A4 PRO 18 HG3 0.10 0.04 0.03 -0.04 2.03 2.16 2fn2A4 PRO 18 HD2 0.19 0.06 0.21 -0.04 3.68 4.09 2fn2A4 PRO 18 HD3 0.16 0.16 0.33 -0.04 3.65 4.25 2fn2A4 PHE 19 H 0.35 0.55 0.17 -0.55 8.34 8.86 2fn2A4 PHE 19 HA -0.06 0.19 0.86 -0.75 4.62 4.87 2fn2A4 PHE 19 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.01 2fn2A4 PHE 19 HB3 -0.46 0.35 -0.09 -0.04 3.06 2.81 2fn2A4 PHE 19 HD2 0.18 0.13 0.15 -0.04 7.28 7.70 2fn2A4 PHE 19 HE2 0.02 0.11 0.09 -0.04 7.38 7.57 2fn2A4 PHE 19 HZ -0.72 0.01 0.11 -0.04 7.32 6.68 2fn2A4 LEU 20 H 0.07 0.31 -0.08 -0.55 8.37 8.12 2fn2A4 LEU 20 HA -0.16 0.05 0.10 -0.75 4.35 3.59 2fn2A4 LEU 20 HB2 0.01 0.20 0.08 -0.04 1.64 1.90 2fn2A4 LEU 20 HB3 0.08 -0.22 0.18 -0.04 1.64 1.64 2fn2A4 LEU 20 HG 0.02 -0.24 -0.19 -0.04 1.64 1.20 2fn2A4 LEU 20 HD13 -0.11 0.03 -0.36 -0.04 0.93 0.45 2fn2A4 LEU 20 HD23 0.00 0.06 -0.02 -0.04 0.89 0.89 2fn2A4 TYR 21 H -0.21 0.64 0.17 -0.55 8.29 8.33 2fn2A4 TYR 21 HA -0.03 0.02 0.90 -0.75 4.56 4.69 2fn2A4 TYR 21 HB2 -0.48 0.01 0.05 -0.04 3.06 2.60 2fn2A4 TYR 21 HB3 -0.13 0.16 0.29 -0.04 2.98 3.26 2fn2A4 TYR 21 HD2 -0.37 -0.06 0.03 -0.04 7.15 6.71 2fn2A4 TYR 21 HE2 -0.08 -0.01 -0.09 -0.04 6.85 6.63 2fn2A4 ASN 22 H 0.03 0.12 0.05 -0.55 8.53 8.18 2fn2A4 ASN 22 HA -0.11 0.07 0.29 -0.75 4.76 4.24 2fn2A4 ASN 22 HB2 -1.19 -0.03 -0.72 -0.04 2.88 0.89 2fn2A4 ASN 22 HB3 -0.40 0.08 0.23 -0.04 2.79 2.65 2fn2A4 ASN 22 HD21 -0.40 -0.11 -0.08 -0.04 7.03 6.40 2fn2A4 ASN 22 HD22 -0.11 0.06 -0.03 -0.04 7.74 7.62 2fn2A4 ASN 23 H 0.01 -0.07 -0.34 -0.55 8.53 7.58 2fn2A4 ASN 23 HA -0.02 -0.04 0.18 -0.75 4.76 4.12 2fn2A4 ASN 23 HB2 0.01 -0.09 -0.48 -0.04 2.88 2.28 2fn2A4 ASN 23 HB3 0.08 0.23 0.26 -0.04 2.79 3.32 2fn2A4 ASN 23 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.91 2fn2A4 ASN 23 HD22 -0.02 0.02 0.00 -0.04 7.74 7.70 2fn2A4 HIS 24 H -0.05 -0.06 -0.66 -0.55 8.41 7.10 2fn2A4 HIS 24 HA -0.31 0.18 0.77 -0.75 4.63 4.53 2fn2A4 HIS 24 HB2 -0.26 0.36 0.07 -0.04 3.26 3.39 2fn2A4 HIS 24 HB3 -0.95 -0.06 0.03 -0.04 3.20 2.18 2fn2A4 HIS 24 HD2 -0.17 -0.05 -0.02 -0.04 6.97 6.68 2fn2A4 HIS 24 HE1 -0.07 -0.04 0.00 -0.04 7.75 7.60 2fn2A4 ASN 25 H -0.28 0.22 -0.05 -0.55 8.53 7.87 2fn2A4 ASN 25 HA -0.21 -0.07 0.13 -0.75 4.76 3.86 2fn2A4 ASN 25 HB2 -0.16 0.04 0.13 -0.04 2.88 2.85 2fn2A4 ASN 25 HB3 -0.08 0.05 -0.06 -0.04 2.79 2.66 2fn2A4 ASN 25 HD21 -0.09 0.00 -0.00 -0.04 7.03 6.90 2fn2A4 ASN 25 HD22 -0.08 0.00 -0.00 -0.04 7.74 7.61 2fn2A4 TYR 26 H -0.35 0.39 0.33 -0.55 8.29 8.10 2fn2A4 TYR 26 HA 0.00 0.13 0.82 -0.75 4.56 4.76 2fn2A4 TYR 26 HB2 -0.47 0.04 0.35 -0.04 3.06 2.94 2fn2A4 TYR 26 HB3 0.16 0.06 0.11 -0.04 2.98 3.26 2fn2A4 TYR 26 HD2 -0.05 -0.05 0.11 -0.04 7.15 7.12 2fn2A4 TYR 26 HE2 -0.02 0.02 0.00 -0.04 6.85 6.82 2fn2A4 THR 27 H 0.18 0.22 0.14 -0.55 8.28 8.28 2fn2A4 THR 27 HA 0.28 0.02 0.68 -0.75 4.39 4.61 2fn2A4 THR 27 HB 0.08 0.02 0.05 -0.04 4.32 4.43 2fn2A4 THR 27 HG23 0.09 0.01 0.06 -0.04 1.22 1.35 2fn2A4 ASP 28 H 0.26 0.03 -0.37 -0.55 8.40 7.77 2fn2A4 ASP 28 HA -0.14 0.21 0.74 -0.75 4.63 4.68 2fn2A4 ASP 28 HB2 0.04 -0.07 -0.06 -0.04 2.71 2.58 2fn2A4 ASP 28 HB3 -0.05 0.03 0.08 -0.04 2.70 2.73 2fn2A4 CYS 29 H -0.10 0.12 0.10 -0.55 8.50 8.07 2fn2A4 CYS 29 HA -0.20 0.17 0.58 -0.75 4.58 4.38 2fn2A4 CYS 29 HB2 -0.09 -0.04 0.02 -0.04 2.97 2.82 2fn2A4 CYS 29 HB3 -0.10 0.03 -0.15 -0.04 2.97 2.71 2fn2A4 THR 30 H -0.74 0.47 0.34 -0.55 8.28 7.80 2fn2A4 THR 30 HA -0.25 0.21 0.93 -0.75 4.39 4.53 2fn2A4 THR 30 HB -0.50 0.12 -0.09 -0.04 4.32 3.81 2fn2A4 THR 30 HG23 -0.91 -0.01 0.07 -0.04 1.22 0.33 2fn2A4 SER 31 H -0.06 0.27 0.10 -0.55 8.46 8.22 2fn2A4 SER 31 HA 0.40 0.12 0.94 -0.75 4.49 5.19 2fn2A4 SER 31 HB2 0.12 -0.02 0.22 -0.04 3.95 4.23 2fn2A4 SER 31 HB3 0.10 0.17 0.05 -0.04 3.93 4.21 2fn2A4 GLU 32 H 0.28 0.14 -0.32 -0.55 8.60 8.15 2fn2A4 GLU 32 HA 0.12 0.15 0.45 -0.75 4.29 4.25 2fn2A4 GLU 32 HB2 0.46 -0.02 -0.01 -0.04 2.09 2.49 2fn2A4 GLU 32 HB3 0.17 0.07 0.09 -0.04 1.99 2.29 2fn2A4 GLU 32 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 2fn2A4 GLU 32 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 2fn2A4 GLY 33 H 0.51 -0.05 -0.62 -0.55 8.43 7.73 2fn2A4 GLY 33 HA2 -0.01 0.28 0.80 -0.51 4.01 4.57 2fn2A4 GLY 33 HA3 -0.22 -0.05 0.24 -0.51 4.01 3.48 2fn2A4 ARG 34 H 0.13 0.28 -0.18 -0.55 8.46 8.13 2fn2A4 ARG 34 HA -0.01 0.16 0.72 -0.75 4.34 4.46 2fn2A4 ARG 34 HB2 0.11 0.14 0.09 -0.04 1.90 2.20 2fn2A4 ARG 34 HB3 0.10 -0.24 0.18 -0.04 1.80 1.80 2fn2A4 ARG 34 HG2 0.30 -0.19 -0.19 -0.04 1.67 1.55 2fn2A4 ARG 34 HG3 0.33 0.08 0.22 -0.04 1.67 2.26 2fn2A4 ARG 34 HD2 0.53 -0.02 -0.18 -0.04 3.22 3.51 2fn2A4 ARG 34 HD3 0.30 0.07 -0.45 -0.04 3.22 3.11 2fn2A4 ARG 35 H 0.03 -0.00 0.15 -0.55 8.46 8.08 2fn2A4 ARG 35 HA 0.01 0.22 0.65 -0.75 4.34 4.48 2fn2A4 ARG 35 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 2fn2A4 ARG 35 HB3 -0.01 0.11 -0.23 -0.04 1.80 1.63 2fn2A4 ARG 35 HG2 -0.01 0.04 -0.08 -0.04 1.67 1.58 2fn2A4 ARG 35 HG3 0.01 -0.13 -0.04 -0.04 1.67 1.47 2fn2A4 ARG 35 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 2fn2A4 ARG 35 HD3 0.00 0.04 0.01 -0.04 3.22 3.22 2fn2A4 ASP 36 H 0.04 -0.09 0.05 -0.55 8.40 7.85 2fn2A4 ASP 36 HA 0.01 0.29 0.92 -0.75 4.63 5.10 2fn2A4 ASP 36 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 2fn2A4 ASP 36 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 2fn2A4 ASN 37 H 0.04 -0.07 0.20 -0.55 8.53 8.15 2fn2A4 ASN 37 HA 0.03 0.11 0.37 -0.75 4.76 4.52 2fn2A4 ASN 37 HB2 0.02 0.30 -0.25 -0.04 2.88 2.90 2fn2A4 ASN 37 HB3 0.02 -0.05 -0.09 -0.04 2.79 2.63 2fn2A4 ASN 37 HD21 0.02 0.05 0.13 -0.04 7.03 7.19 2fn2A4 ASN 37 HD22 0.01 -0.02 0.06 -0.04 7.74 7.74 2fn2A4 MET 38 H 0.07 -0.10 0.23 -0.55 8.47 8.12 2fn2A4 MET 38 HA 0.05 0.28 0.91 -0.75 4.52 5.01 2fn2A4 MET 38 HB2 0.07 -0.12 0.06 -0.04 2.15 2.12 2fn2A4 MET 38 HB3 0.10 0.06 0.06 -0.04 2.03 2.21 2fn2A4 MET 38 HG2 0.03 0.19 -0.07 -0.04 2.63 2.74 2fn2A4 MET 38 HG3 0.02 -0.03 -0.12 -0.04 2.56 2.38 2fn2A4 MET 38 HE3 -0.05 -0.01 -0.02 -0.04 2.10 1.98 2fn2A4 LYS 39 H 0.10 0.21 0.15 -0.55 8.42 8.32 2fn2A4 LYS 39 HA 0.16 0.14 0.78 -0.75 4.32 4.66 2fn2A4 LYS 39 HB2 0.01 0.01 -0.14 -0.04 1.87 1.71 2fn2A4 LYS 39 HB3 -0.02 0.04 -0.13 -0.04 1.79 1.64 2fn2A4 LYS 39 HG2 -0.21 -0.02 -0.87 -0.04 1.46 0.32 2fn2A4 LYS 39 HG3 -0.05 -0.04 -0.68 -0.04 1.46 0.65 2fn2A4 LYS 39 HD2 -0.06 0.08 -0.16 -0.04 1.69 1.50 2fn2A4 LYS 39 HD3 -0.09 -0.04 -0.08 -0.04 1.68 1.43 2fn2A4 LYS 39 HE2 0.01 -0.01 -0.22 -0.04 2.99 2.73 2fn2A4 LYS 39 HE3 -0.00 0.02 -0.18 -0.04 2.99 2.79 2fn2A4 TRP 40 H -0.23 0.44 0.17 -0.55 7.97 7.80 2fn2A4 TRP 40 HA 0.12 0.02 0.90 -0.75 4.62 4.91 2fn2A4 TRP 40 HB2 0.07 0.18 0.29 -0.04 3.23 3.73 2fn2A4 TRP 40 HB3 0.17 -0.05 0.01 -0.04 3.23 3.32 2fn2A4 TRP 40 HD1 0.02 -0.11 0.11 -0.04 7.22 7.20 2fn2A4 TRP 40 HE1 -0.05 -0.51 -0.06 -0.04 10.20 9.54 2fn2A4 TRP 40 HE3 0.01 -0.07 -0.20 -0.04 7.59 7.29 2fn2A4 TRP 40 HZ2 -0.46 -0.02 -0.11 -0.04 7.44 6.81 2fn2A4 TRP 40 HZ3 0.21 -0.03 -0.14 -0.04 7.13 7.13 2fn2A4 TRP 40 HH2 -2.87 -0.02 -0.06 -0.04 7.19 4.19 2fn2A4 CYS 41 H 0.26 0.26 -0.07 -0.55 8.50 8.41 2fn2A4 CYS 41 HA -0.96 0.09 0.66 -0.75 4.58 3.62 2fn2A4 CYS 41 HB2 -0.44 0.17 -0.10 -0.04 2.97 2.55 2fn2A4 CYS 41 HB3 -0.05 0.05 -0.33 -0.04 2.97 2.60 2fn2A4 GLY 42 H -2.51 0.18 0.17 -0.55 8.43 5.73 2fn2A4 GLY 42 HA2 0.19 0.08 0.71 -0.51 4.01 4.47 2fn2A4 GLY 42 HA3 0.19 -0.01 0.39 -0.51 4.01 4.08 2fn2A4 THR 43 H -0.04 0.45 0.15 -0.55 8.28 8.29 2fn2A4 THR 43 HA -0.14 0.12 0.69 -0.75 4.39 4.30 2fn2A4 THR 43 HB -0.09 0.07 -0.05 -0.04 4.32 4.21 2fn2A4 THR 43 HG23 -0.19 -0.03 -0.46 -0.04 1.22 0.51 2fn2A4 THR 44 H 0.07 -0.03 -0.10 -0.55 8.28 7.67 2fn2A4 THR 44 HA 0.11 0.32 0.80 -0.75 4.39 4.87 2fn2A4 THR 44 HB 0.01 0.16 -0.08 -0.04 4.32 4.37 2fn2A4 THR 44 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 2fn2A4 GLN 45 H 0.12 0.20 0.07 -0.55 8.47 8.32 2fn2A4 GLN 45 HA 0.60 0.31 0.74 -0.75 4.36 5.25 2fn2A4 GLN 45 HB2 0.05 -0.01 0.07 -0.04 2.15 2.22 2fn2A4 GLN 45 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 2fn2A4 GLN 45 HG2 0.32 0.09 0.04 -0.04 2.40 2.82 2fn2A4 GLN 45 HG3 -0.30 0.05 -0.12 -0.04 2.39 1.97 2fn2A4 GLN 45 HE21 -0.07 0.06 -0.04 -0.04 6.97 6.87 2fn2A4 GLN 45 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 2fn2A4 ASN 46 H 0.16 0.06 -0.35 -0.55 8.53 7.85 2fn2A4 ASN 46 HA 0.13 0.09 0.62 -0.75 4.76 4.85 2fn2A4 ASN 46 HB2 0.08 0.17 -0.39 -0.04 2.88 2.70 2fn2A4 ASN 46 HB3 0.08 0.02 0.06 -0.04 2.79 2.90 2fn2A4 ASN 46 HD21 0.05 0.11 0.03 -0.04 7.03 7.18 2fn2A4 ASN 46 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2fn2A4 TYR 47 H 0.32 0.46 0.11 -0.55 8.29 8.63 2fn2A4 TYR 47 HA 0.19 -0.11 0.52 -0.75 4.56 4.40 2fn2A4 TYR 47 HB2 0.35 0.08 0.10 -0.04 3.06 3.55 2fn2A4 TYR 47 HB3 0.30 -0.11 0.40 -0.04 2.98 3.52 2fn2A4 TYR 47 HD2 0.43 0.04 -0.13 -0.04 7.15 7.45 2fn2A4 TYR 47 HE2 0.22 0.06 -0.11 -0.04 6.85 6.98 2fn2A4 ASP 48 H 0.26 0.16 -0.13 -0.55 8.40 8.14 2fn2A4 ASP 48 HA 0.22 0.09 0.39 -0.75 4.63 4.58 2fn2A4 ASP 48 HB2 0.11 -0.10 0.06 -0.04 2.71 2.73 2fn2A4 ASP 48 HB3 0.08 0.14 -0.09 -0.04 2.70 2.79 2fn2A4 ALA 49 H 0.12 0.13 -0.57 -0.55 8.40 7.54 2fn2A4 ALA 49 HA 0.06 0.22 0.80 -0.75 4.34 4.67 2fn2A4 ALA 49 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 2fn2A4 ASP 50 H 0.07 0.09 -0.11 -0.55 8.40 7.89 2fn2A4 ASP 50 HA -0.00 0.23 0.89 -0.75 4.63 4.99 2fn2A4 ASP 50 HB2 0.02 0.16 -0.02 -0.04 2.71 2.83 2fn2A4 ASP 50 HB3 -0.06 -0.10 -0.08 -0.04 2.70 2.41 2fn2A4 GLN 51 H -0.15 0.05 0.34 -0.55 8.47 8.15 2fn2A4 GLN 51 HA -0.60 -0.05 0.38 -0.75 4.36 3.33 2fn2A4 GLN 51 HB2 0.01 0.01 -0.69 -0.04 2.15 1.44 2fn2A4 GLN 51 HB3 -0.03 0.05 0.41 -0.04 2.02 2.42 2fn2A4 GLN 51 HG2 0.13 -0.05 0.06 -0.04 2.40 2.50 2fn2A4 GLN 51 HG3 0.27 -0.03 0.03 -0.04 2.39 2.61 2fn2A4 GLN 51 HE21 0.13 -0.04 -0.01 -0.04 6.97 7.01 2fn2A4 GLN 51 HE22 0.07 0.01 -0.01 -0.04 7.69 7.71 2fn2A4 LYS 52 H -0.68 -0.01 0.06 -0.55 8.42 7.24 2fn2A4 LYS 52 HA -0.13 0.23 0.90 -0.75 4.32 4.57 2fn2A4 LYS 52 HB2 -0.13 0.04 -0.30 -0.04 1.87 1.44 2fn2A4 LYS 52 HB3 -0.12 -0.20 0.02 -0.04 1.79 1.45 2fn2A4 LYS 52 HG2 -0.12 -0.01 -0.05 -0.04 1.46 1.24 2fn2A4 LYS 52 HG3 -0.19 -0.06 0.13 -0.04 1.46 1.30 2fn2A4 LYS 52 HD2 -0.10 0.06 0.10 -0.04 1.69 1.71 2fn2A4 LYS 52 HD3 -0.09 0.07 -0.10 -0.04 1.68 1.52 2fn2A4 LYS 52 HE2 -0.07 -0.09 -0.07 -0.04 2.99 2.72 2fn2A4 LYS 52 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.90 2fn2A4 PHE 53 H -0.14 0.21 0.14 -0.55 8.34 7.99 2fn2A4 PHE 53 HA 0.09 0.13 0.95 -0.75 4.62 5.04 2fn2A4 PHE 53 HB2 0.20 -0.01 0.05 -0.04 3.15 3.34 2fn2A4 PHE 53 HB3 0.09 -0.01 -0.15 -0.04 3.06 2.94 2fn2A4 PHE 53 HD2 -0.23 0.08 -0.02 -0.04 7.28 7.07 2fn2A4 PHE 53 HE2 -0.19 0.06 -0.07 -0.04 7.38 7.14 2fn2A4 PHE 53 HZ -0.08 0.08 -0.06 -0.04 7.32 7.22 2fn2A4 GLY 54 H 0.24 0.24 0.24 -0.55 8.43 8.61 2fn2A4 GLY 54 HA2 -0.86 -0.11 0.62 -0.51 4.01 3.15 2fn2A4 GLY 54 HA3 -0.30 0.13 0.37 -0.51 4.01 3.69 2fn2A4 PHE 55 H -0.07 0.16 0.21 -0.55 8.34 8.08 2fn2A4 PHE 55 HA 0.23 0.17 1.08 -0.75 4.62 5.34 2fn2A4 PHE 55 HB2 0.06 0.04 0.14 -0.04 3.15 3.35 2fn2A4 PHE 55 HB3 0.09 0.04 0.14 -0.04 3.06 3.29 2fn2A4 PHE 55 HD2 0.12 -0.03 -0.02 -0.04 7.28 7.30 2fn2A4 PHE 55 HE2 0.10 -0.03 -0.16 -0.04 7.38 7.25 2fn2A4 PHE 55 HZ 0.13 0.11 -0.17 -0.04 7.32 7.35 2fn2A4 CYS 56 H 0.27 0.34 0.22 -0.55 8.50 8.78 2fn2A4 CYS 56 HA 0.11 0.21 0.75 -0.75 4.58 4.90 2fn2A4 CYS 56 HB2 0.05 -0.04 -0.39 -0.04 2.97 2.55 2fn2A4 CYS 56 HB3 0.07 0.04 0.00 -0.04 2.97 3.04 2fn2A4 PRO 57 HA 0.04 0.00 0.38 -0.51 4.44 4.36 2fn2A4 PRO 57 HB2 0.04 0.06 0.22 -0.04 2.28 2.56 2fn2A4 PRO 57 HB3 0.03 -0.00 0.12 -0.04 2.02 2.12 2fn2A4 PRO 57 HG2 0.09 0.16 0.10 -0.04 2.03 2.35 2fn2A4 PRO 57 HG3 0.10 -0.05 0.06 -0.04 2.03 2.09 2fn2A4 PRO 57 HD2 0.15 0.41 -0.39 -0.04 3.68 3.82 2fn2A4 PRO 57 HD3 0.25 -0.18 -0.21 -0.04 3.65 3.46 2fn2A4 MET 58 H 0.02 0.33 0.37 -0.55 8.47 8.64 2fn2A4 MET 58 HA 0.01 0.04 0.53 -0.75 4.52 4.34 2fn2A4 MET 58 HB2 0.01 -0.02 -0.77 -0.04 2.15 1.34 2fn2A4 MET 58 HB3 -0.02 -0.04 -0.09 -0.04 2.03 1.84 2fn2A4 MET 58 HG2 -0.01 -0.17 -0.20 -0.04 2.63 2.21 2fn2A4 MET 58 HG3 -0.01 -0.07 -0.01 -0.04 2.56 2.44 2fn2A4 MET 58 HE3 0.00 -0.06 0.06 -0.04 2.10 2.07 2fn2A4 ALA 59 H -0.00 0.24 0.04 -0.55 8.40 8.13 2fn2A4 ALA 59 HA -0.01 0.15 0.36 -0.75 4.34 4.08 2fn2A4 ALA 59 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36