============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 1 0.900 31.125 65.274 1.950 -99.200 -91.000 PHE 6 1.000 25.538 70.373 -2.270 -99.200 -91.000 PHE 13 1.000 17.324 50.198 10.235 -99.200 -91.000 HIS 24 0.900 10.518 29.282 20.703 -99.200 -91.000 TYR 25 0.840 10.802 29.098 12.520 -99.200 -91.000 PHE 26 1.000 14.562 33.559 16.546 -99.200 -91.000 PHE 37 1.000 27.849 59.897 5.174 -99.200 -91.000 PHE 55 1.000 15.325 33.218 21.967 -99.200 -91.000 PHE 57 1.000 15.168 41.697 20.555 -99.200 -91.000 HIS 58 0.900 18.474 41.606 27.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a56A1 HIS -1 HA -0.05 0.00 0.14 -0.75 4.63 3.97 2a56A1 HIS -1 HB2 -0.03 0.03 -0.04 -0.04 3.26 3.19 2a56A1 HIS -1 HB3 -0.04 0.01 -0.00 -0.04 3.20 3.12 2a56A1 HIS -1 HD2 -0.04 0.01 -0.06 -0.04 6.97 6.84 2a56A1 HIS -1 HE1 -0.09 -0.08 -0.29 -0.04 7.75 7.24 2a56A1 GLY 0 H -0.36 0.24 0.01 -0.55 8.43 7.78 2a56A1 GLY 0 HA2 -0.20 -0.01 0.38 -0.51 4.01 3.67 2a56A1 GLY 0 HA3 -0.21 0.08 0.54 -0.51 4.01 3.92 2a56A1 SER 1 H 0.09 0.55 0.09 -0.55 8.46 8.64 2a56A1 SER 1 HA -0.02 0.14 0.38 -0.75 4.49 4.24 2a56A1 SER 1 HB2 0.06 -0.07 0.17 -0.04 3.95 4.07 2a56A1 SER 1 HB3 0.04 0.16 -0.07 -0.04 3.93 4.02 2a56A1 ALA 2 H 0.08 0.19 0.12 -0.55 8.40 8.24 2a56A1 ALA 2 HA 0.02 0.12 0.34 -0.75 4.34 4.07 2a56A1 ALA 2 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2a56A1 SER 3 H 0.05 0.03 -0.32 -0.55 8.46 7.67 2a56A1 SER 3 HA -0.11 0.09 0.42 -0.75 4.49 4.13 2a56A1 SER 3 HB2 -0.20 0.01 -0.01 -0.04 3.95 3.71 2a56A1 SER 3 HB3 -0.33 0.04 0.08 -0.04 3.93 3.67 2a56A1 PHE 4 H 0.21 0.39 -0.37 -0.55 8.34 8.02 2a56A1 PHE 4 HA 0.01 0.15 0.76 -0.75 4.62 4.78 2a56A1 PHE 4 HB2 0.04 0.25 0.17 -0.04 3.15 3.57 2a56A1 PHE 4 HB3 0.02 -0.04 0.20 -0.04 3.06 3.20 2a56A1 PHE 4 HD2 0.01 -0.02 0.02 -0.04 7.28 7.24 2a56A1 PHE 4 HE2 -0.00 -0.03 -0.03 -0.04 7.38 7.27 2a56A1 PHE 4 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.22 2a56A1 LEU 5 H 0.02 0.39 -0.25 -0.55 8.37 7.98 2a56A1 LEU 5 HA 0.01 0.14 0.90 -0.75 4.35 4.65 2a56A1 LEU 5 HB2 -0.13 0.09 0.05 -0.04 1.64 1.61 2a56A1 LEU 5 HB3 -0.21 0.02 -0.02 -0.04 1.64 1.39 2a56A1 LEU 5 HG -0.17 0.02 -0.17 -0.04 1.64 1.28 2a56A1 LEU 5 HD13 -0.88 -0.03 -0.06 -0.04 0.93 -0.08 2a56A1 LEU 5 HD23 -0.68 0.01 -0.04 -0.04 0.89 0.15 2a56A1 LYS 6 H 0.11 0.12 0.12 -0.55 8.42 8.21 2a56A1 LYS 6 HA 0.05 0.04 0.59 -0.75 4.32 4.25 2a56A1 LYS 6 HB2 0.14 -0.04 0.15 -0.04 1.87 2.08 2a56A1 LYS 6 HB3 0.08 0.10 -0.03 -0.04 1.79 1.89 2a56A1 LYS 6 HG2 0.05 0.02 0.07 -0.04 1.46 1.55 2a56A1 LYS 6 HG3 0.07 -0.00 0.06 -0.04 1.46 1.55 2a56A1 LYS 6 HD2 0.07 -0.02 0.04 -0.04 1.69 1.74 2a56A1 LYS 6 HD3 0.05 0.05 0.04 -0.04 1.68 1.78 2a56A1 LYS 6 HE2 0.04 0.00 0.04 -0.04 2.99 3.03 2a56A1 LYS 6 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 2a56A1 LYS 7 H 0.04 0.14 0.25 -0.55 8.42 8.29 2a56A1 LYS 7 HA 0.08 0.04 0.44 -0.75 4.32 4.13 2a56A1 LYS 7 HB2 0.02 0.09 0.15 -0.04 1.87 2.08 2a56A1 LYS 7 HB3 0.02 -0.04 0.14 -0.04 1.79 1.87 2a56A1 LYS 7 HG2 0.03 -0.03 -0.08 -0.04 1.46 1.34 2a56A1 LYS 7 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 2a56A1 LYS 7 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 2a56A1 LYS 7 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2a56A1 LYS 7 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2a56A1 LYS 7 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 2a56A1 THR 8 H 0.04 0.12 0.12 -0.55 8.28 8.01 2a56A1 THR 8 HA 0.05 0.34 1.03 -0.75 4.39 5.05 2a56A1 THR 8 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 2a56A1 THR 8 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 2a56A1 MET 9 H 0.05 0.52 0.32 -0.55 8.47 8.81 2a56A1 MET 9 HA 0.04 0.14 0.83 -0.75 4.52 4.78 2a56A1 MET 9 HB2 0.04 -0.00 -0.15 -0.04 2.15 2.00 2a56A1 MET 9 HB3 0.06 -0.04 0.07 -0.04 2.03 2.08 2a56A1 MET 9 HG2 0.08 0.21 -0.11 -0.04 2.63 2.76 2a56A1 MET 9 HG3 0.04 -0.01 0.09 -0.04 2.56 2.65 2a56A1 MET 9 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.08 2a56A1 PRO 10 HA -0.10 0.14 0.88 -0.51 4.44 4.85 2a56A1 PRO 10 HB2 -0.05 0.05 0.08 -0.04 2.28 2.32 2a56A1 PRO 10 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.06 2a56A1 PRO 10 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2a56A1 PRO 10 HG3 -0.01 0.02 0.09 -0.04 2.03 2.09 2a56A1 PRO 10 HD2 0.03 0.10 0.26 -0.04 3.68 4.03 2a56A1 PRO 10 HD3 0.01 0.12 0.17 -0.04 3.65 3.90 2a56A1 PHE 11 H -0.44 0.73 0.41 -0.55 8.34 8.49 2a56A1 PHE 11 HA 0.00 0.12 0.50 -0.75 4.62 4.49 2a56A1 PHE 11 HB2 0.00 0.04 0.03 -0.04 3.15 3.19 2a56A1 PHE 11 HB3 -0.00 0.10 -0.08 -0.04 3.06 3.04 2a56A1 PHE 11 HD2 0.00 0.07 -0.42 -0.04 7.28 6.90 2a56A1 PHE 11 HE2 0.01 -0.02 -0.36 -0.04 7.38 6.97 2a56A1 PHE 11 HZ 0.01 -0.02 -0.35 -0.04 7.32 6.92 2a56A1 LYS 12 H 0.18 0.28 0.21 -0.55 8.42 8.54 2a56A1 LYS 12 HA 0.08 0.24 0.96 -0.75 4.32 4.85 2a56A1 LYS 12 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 2a56A1 LYS 12 HB3 0.04 0.05 0.12 -0.04 1.79 1.96 2a56A1 LYS 12 HG2 -0.00 0.05 0.15 -0.04 1.46 1.62 2a56A1 LYS 12 HG3 -0.00 -0.06 -0.32 -0.04 1.46 1.04 2a56A1 LYS 12 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2a56A1 LYS 12 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2a56A1 LYS 12 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2a56A1 LYS 12 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2a56A1 THR 13 H 0.10 0.57 0.35 -0.55 8.28 8.75 2a56A1 THR 13 HA 0.07 0.20 0.95 -0.75 4.39 4.86 2a56A1 THR 13 HB 0.12 0.07 -0.18 -0.04 4.32 4.28 2a56A1 THR 13 HG23 0.13 -0.04 -0.19 -0.04 1.22 1.08 2a56A1 THR 14 H 0.04 0.31 0.20 -0.55 8.28 8.27 2a56A1 THR 14 HA 0.04 0.25 0.86 -0.75 4.39 4.79 2a56A1 THR 14 HB 0.02 0.01 0.07 -0.04 4.32 4.38 2a56A1 THR 14 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 2a56A1 ILE 15 H 0.04 0.70 0.31 -0.55 8.25 8.75 2a56A1 ILE 15 HA 0.00 0.21 0.95 -0.75 4.18 4.58 2a56A1 ILE 15 HB 0.12 -0.12 0.03 -0.04 1.89 1.89 2a56A1 ILE 15 HG12 0.06 0.14 -0.20 -0.04 1.49 1.45 2a56A1 ILE 15 HG13 0.07 -0.09 -0.60 -0.04 1.21 0.55 2a56A1 ILE 15 HG23 0.12 0.01 -0.22 -0.04 0.93 0.79 2a56A1 ILE 15 HD13 0.13 -0.01 -0.24 -0.04 0.88 0.71 2a56A1 GLU 16 H -0.09 0.31 0.19 -0.55 8.60 8.46 2a56A1 GLU 16 HA -0.39 0.26 0.95 -0.75 4.29 4.35 2a56A1 GLU 16 HB2 -0.07 -0.00 -0.02 -0.04 2.09 1.96 2a56A1 GLU 16 HB3 -0.07 -0.01 0.09 -0.04 1.99 1.96 2a56A1 GLU 16 HG2 -0.07 0.00 -0.14 -0.04 2.34 2.10 2a56A1 GLU 16 HG3 -0.15 0.06 0.12 -0.04 2.34 2.33 2a56A1 GLY 17 H -1.02 0.62 0.33 -0.55 8.43 7.82 2a56A1 GLY 17 HA2 -0.23 0.07 0.40 -0.51 4.01 3.74 2a56A1 GLY 17 HA3 -0.44 0.05 0.38 -0.51 4.01 3.50 2a56A1 THR 18 H -0.03 0.30 0.16 -0.55 8.28 8.16 2a56A1 THR 18 HA 0.18 0.39 0.65 -0.75 4.39 4.85 2a56A1 THR 18 HB 0.06 -0.02 -0.01 -0.04 4.32 4.31 2a56A1 THR 18 HG23 0.11 -0.04 -0.42 -0.04 1.22 0.83 2a56A1 VAL 19 H 0.29 0.71 0.12 -0.55 8.24 8.82 2a56A1 VAL 19 HA -0.03 0.13 0.79 -0.75 4.13 4.26 2a56A1 VAL 19 HB -0.63 0.05 0.04 -0.04 2.12 1.54 2a56A1 VAL 19 HG13 -0.55 -0.00 -0.16 -0.04 0.97 0.22 2a56A1 VAL 19 HG23 -0.17 0.00 -0.21 -0.04 0.95 0.53 2a56A1 ASN 20 H -0.02 0.19 0.07 -0.55 8.53 8.23 2a56A1 ASN 20 HA 0.02 0.05 0.31 -0.75 4.76 4.39 2a56A1 ASN 20 HB2 0.01 0.08 -0.20 -0.04 2.88 2.73 2a56A1 ASN 20 HB3 0.04 0.05 0.26 -0.04 2.79 3.10 2a56A1 ASN 20 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2a56A1 ASN 20 HD22 0.02 0.03 0.04 -0.04 7.74 7.79 2a56A1 GLY 21 H 0.07 0.04 -0.35 -0.55 8.43 7.65 2a56A1 GLY 21 HA2 0.08 -0.01 0.21 -0.51 4.01 3.78 2a56A1 GLY 21 HA3 0.09 0.15 0.47 -0.51 4.01 4.21 2a56A1 HIS 22 H 0.24 0.49 -0.56 -0.55 8.41 8.04 2a56A1 HIS 22 HA 0.18 0.14 0.88 -0.75 4.63 5.08 2a56A1 HIS 22 HB2 0.18 0.03 0.02 -0.04 3.26 3.46 2a56A1 HIS 22 HB3 0.34 -0.01 0.14 -0.04 3.20 3.63 2a56A1 HIS 22 HD2 0.34 -0.16 -0.26 -0.04 6.97 6.85 2a56A1 HIS 22 HE1 0.07 -0.04 -0.00 -0.04 7.75 7.73 2a56A1 TYR 23 H -0.01 0.18 0.19 -0.55 8.29 8.10 2a56A1 TYR 23 HA 0.03 0.23 0.82 -0.75 4.56 4.88 2a56A1 TYR 23 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.02 2a56A1 TYR 23 HB3 -0.10 -0.03 0.11 -0.04 2.98 2.92 2a56A1 TYR 23 HD2 -0.07 -0.04 -0.16 -0.04 7.15 6.83 2a56A1 TYR 23 HE2 -0.06 -0.05 -0.09 -0.04 6.85 6.61 2a56A1 PHE 24 H -1.00 0.61 0.39 -0.55 8.34 7.78 2a56A1 PHE 24 HA -0.22 0.16 0.49 -0.75 4.62 4.29 2a56A1 PHE 24 HB2 0.01 0.01 0.04 -0.04 3.15 3.17 2a56A1 PHE 24 HB3 0.13 0.11 -0.21 -0.04 3.06 3.05 2a56A1 PHE 24 HD2 0.12 0.09 -0.32 -0.04 7.28 7.13 2a56A1 PHE 24 HE2 0.04 -0.04 -0.36 -0.04 7.38 6.98 2a56A1 PHE 24 HZ 0.01 0.02 -0.24 -0.04 7.32 7.07 2a56A1 LYS 25 H 0.04 0.53 0.37 -0.55 8.42 8.80 2a56A1 LYS 25 HA -0.18 0.35 1.00 -0.75 4.32 4.73 2a56A1 LYS 25 HB2 -0.09 -0.01 -0.07 -0.04 1.87 1.66 2a56A1 LYS 25 HB3 0.02 -0.13 0.09 -0.04 1.79 1.73 2a56A1 LYS 25 HG2 0.01 0.03 0.00 -0.04 1.46 1.46 2a56A1 LYS 25 HG3 -0.04 0.07 0.15 -0.04 1.46 1.60 2a56A1 LYS 25 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.70 2a56A1 LYS 25 HD3 0.06 -0.04 -0.06 -0.04 1.68 1.61 2a56A1 LYS 25 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 2a56A1 LYS 25 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 2a56A1 CYS 26 H 0.04 0.79 0.44 -0.55 8.50 9.22 2a56A1 CYS 26 HA 0.09 0.19 1.19 -0.75 4.58 5.30 2a56A1 CYS 26 HB2 0.16 -0.06 -0.02 -0.04 2.97 3.00 2a56A1 CYS 26 HB3 0.15 0.07 -0.06 -0.04 2.97 3.09 2a56A1 THR 27 H 0.06 0.53 0.39 -0.55 8.28 8.71 2a56A1 THR 27 HA 0.05 0.30 0.93 -0.75 4.39 4.92 2a56A1 THR 27 HB 0.03 0.07 0.18 -0.04 4.32 4.56 2a56A1 THR 27 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 2a56A1 GLY 28 H 0.06 0.56 0.37 -0.55 8.43 8.88 2a56A1 GLY 28 HA2 0.05 0.30 1.04 -0.51 4.01 4.90 2a56A1 GLY 28 HA3 0.10 -0.01 0.29 -0.51 4.01 3.89 2a56A1 LYS 29 H 0.00 0.58 0.39 -0.55 8.42 8.84 2a56A1 LYS 29 HA -0.08 0.26 1.01 -0.75 4.32 4.75 2a56A1 LYS 29 HB2 -0.03 -0.00 -0.02 -0.04 1.87 1.77 2a56A1 LYS 29 HB3 -0.06 -0.05 0.15 -0.04 1.79 1.78 2a56A1 LYS 29 HG2 -0.13 -0.01 -0.02 -0.04 1.46 1.26 2a56A1 LYS 29 HG3 -0.10 0.09 0.20 -0.04 1.46 1.60 2a56A1 LYS 29 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.57 2a56A1 LYS 29 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2a56A1 LYS 29 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 2a56A1 LYS 29 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2a56A1 GLY 30 H -0.58 0.73 0.45 -0.55 8.43 8.47 2a56A1 GLY 30 HA2 -0.35 0.07 0.70 -0.51 4.01 3.93 2a56A1 GLY 30 HA3 -0.93 0.05 0.50 -0.51 4.01 3.12 2a56A1 GLU 31 H -0.27 0.60 0.42 -0.55 8.60 8.81 2a56A1 GLU 31 HA -0.17 0.19 0.82 -0.75 4.29 4.38 2a56A1 GLU 31 HB2 -0.13 -0.01 -0.14 -0.04 2.09 1.77 2a56A1 GLU 31 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.88 2a56A1 GLU 31 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 2a56A1 GLU 31 HG3 -0.04 0.01 -0.17 -0.04 2.34 2.10 2a56A1 GLY 32 H 0.09 0.48 0.31 -0.55 8.43 8.77 2a56A1 GLY 32 HA2 0.08 0.08 0.88 -0.51 4.01 4.54 2a56A1 GLY 32 HA3 0.15 0.06 0.38 -0.51 4.01 4.10 2a56A1 ASN 33 H 0.05 0.62 0.31 -0.55 8.53 8.96 2a56A1 ASN 33 HA 0.05 0.40 1.12 -0.75 4.76 5.58 2a56A1 ASN 33 HB2 0.04 0.00 0.13 -0.04 2.88 3.02 2a56A1 ASN 33 HB3 0.04 -0.18 0.25 -0.04 2.79 2.86 2a56A1 ASN 33 HD21 0.06 -0.04 0.08 -0.04 7.03 7.08 2a56A1 ASN 33 HD22 0.04 -0.06 0.04 -0.04 7.74 7.72 2a56A1 PRO 34 HA -0.12 0.08 0.29 -0.51 4.44 4.17 2a56A1 PRO 34 HB2 -0.42 0.04 0.05 -0.04 2.28 1.90 2a56A1 PRO 34 HB3 -0.27 0.03 0.04 -0.04 2.02 1.78 2a56A1 PRO 34 HG2 0.03 0.10 -0.06 -0.04 2.03 2.06 2a56A1 PRO 34 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 2a56A1 PRO 34 HD2 0.09 0.29 0.11 -0.04 3.68 4.13 2a56A1 PRO 34 HD3 0.04 0.25 0.22 -0.04 3.65 4.12 2a56A1 PHE 35 H 0.15 0.19 -0.07 -0.55 8.34 8.06 2a56A1 PHE 35 HA -0.01 0.20 0.59 -0.75 4.62 4.64 2a56A1 PHE 35 HB2 -0.02 0.02 0.05 -0.04 3.15 3.16 2a56A1 PHE 35 HB3 -0.02 0.01 0.05 -0.04 3.06 3.06 2a56A1 PHE 35 HD2 -0.03 0.07 0.01 -0.04 7.28 7.29 2a56A1 PHE 35 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.27 2a56A1 PHE 35 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2a56A1 GLU 36 H 0.09 0.03 -0.22 -0.55 8.60 7.95 2a56A1 GLU 36 HA 0.06 0.16 0.75 -0.75 4.29 4.51 2a56A1 GLU 36 HB2 0.05 -0.03 0.10 -0.04 2.09 2.16 2a56A1 GLU 36 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 2a56A1 GLU 36 HG2 0.06 0.04 -0.02 -0.04 2.34 2.38 2a56A1 GLU 36 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.30 2a56A1 GLY 37 H 0.01 0.40 -0.14 -0.55 8.43 8.15 2a56A1 GLY 37 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2a56A1 GLY 37 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 2a56A1 THR 38 H 0.02 0.15 0.04 -0.55 8.28 7.94 2a56A1 THR 38 HA 0.02 0.22 0.93 -0.75 4.39 4.80 2a56A1 THR 38 HB 0.03 0.00 0.02 -0.04 4.32 4.33 2a56A1 THR 38 HG23 0.02 0.05 -0.16 -0.04 1.22 1.09 2a56A1 GLN 39 H 0.04 0.33 0.22 -0.55 8.47 8.51 2a56A1 GLN 39 HA 0.09 0.12 0.80 -0.75 4.36 4.62 2a56A1 GLN 39 HB2 0.30 0.04 -0.11 -0.04 2.15 2.34 2a56A1 GLN 39 HB3 0.12 0.04 -0.20 -0.04 2.02 1.94 2a56A1 GLN 39 HG2 0.03 -0.03 -0.19 -0.04 2.40 2.18 2a56A1 GLN 39 HG3 0.08 -0.01 -0.21 -0.04 2.39 2.20 2a56A1 GLN 39 HE21 -0.42 0.02 -0.19 -0.04 6.97 6.33 2a56A1 GLN 39 HE22 0.03 -0.00 -0.26 -0.04 7.69 7.42 2a56A1 GLU 40 H 0.09 0.65 0.37 -0.55 8.60 9.16 2a56A1 GLU 40 HA 0.08 0.13 0.69 -0.75 4.29 4.43 2a56A1 GLU 40 HB2 0.03 0.01 -0.05 -0.04 2.09 2.04 2a56A1 GLU 40 HB3 0.01 -0.02 0.08 -0.04 1.99 2.01 2a56A1 GLU 40 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 2a56A1 GLU 40 HG3 0.02 -0.00 0.17 -0.04 2.34 2.49 2a56A1 MET 41 H 0.07 0.25 0.19 -0.55 8.47 8.44 2a56A1 MET 41 HA -0.04 0.20 0.93 -0.75 4.52 4.85 2a56A1 MET 41 HB2 0.15 0.08 -0.16 -0.04 2.15 2.18 2a56A1 MET 41 HB3 0.41 -0.01 -0.29 -0.04 2.03 2.10 2a56A1 MET 41 HG2 0.18 -0.03 -0.12 -0.04 2.63 2.62 2a56A1 MET 41 HG3 0.14 -0.03 -0.33 -0.04 2.56 2.29 2a56A1 MET 41 HE3 0.26 0.02 -0.29 -0.04 2.10 2.05 2a56A1 LYS 42 H -0.03 0.71 0.39 -0.55 8.42 8.94 2a56A1 LYS 42 HA -0.03 0.12 0.94 -0.75 4.32 4.60 2a56A1 LYS 42 HB2 -0.04 0.00 0.06 -0.04 1.87 1.85 2a56A1 LYS 42 HB3 -0.03 0.01 0.21 -0.04 1.79 1.94 2a56A1 LYS 42 HG2 -0.03 0.01 -0.30 -0.04 1.46 1.10 2a56A1 LYS 42 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 2a56A1 LYS 42 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 2a56A1 LYS 42 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 2a56A1 LYS 42 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.80 2a56A1 LYS 42 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 2a56A1 ILE 43 H -0.05 0.20 0.16 -0.55 8.25 8.00 2a56A1 ILE 43 HA 0.05 0.24 1.04 -0.75 4.18 4.76 2a56A1 ILE 43 HB -0.03 -0.04 0.04 -0.04 1.89 1.82 2a56A1 ILE 43 HG12 0.26 0.02 -0.16 -0.04 1.49 1.56 2a56A1 ILE 43 HG13 0.14 0.01 -0.33 -0.04 1.21 0.98 2a56A1 ILE 43 HG23 0.22 -0.00 -0.23 -0.04 0.93 0.88 2a56A1 ILE 43 HD13 0.17 0.00 -0.13 -0.04 0.88 0.88 2a56A1 GLU 44 H 0.04 0.90 0.39 -0.55 8.60 9.39 2a56A1 GLU 44 HA -0.02 0.13 0.97 -0.75 4.29 4.62 2a56A1 GLU 44 HB2 0.02 0.00 0.13 -0.04 2.09 2.19 2a56A1 GLU 44 HB3 0.01 0.06 -0.07 -0.04 1.99 1.94 2a56A1 GLU 44 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 2a56A1 GLU 44 HG3 -0.01 -0.03 -0.28 -0.04 2.34 1.97 2a56A1 VAL 45 H -0.00 0.16 0.14 -0.55 8.24 7.99 2a56A1 VAL 45 HA 0.09 0.15 0.84 -0.75 4.13 4.46 2a56A1 VAL 45 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 2a56A1 VAL 45 HG13 0.08 -0.01 -0.20 -0.04 0.97 0.79 2a56A1 VAL 45 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.92 2a56A1 ILE 46 H 0.07 0.68 0.46 -0.55 8.25 8.92 2a56A1 ILE 46 HA 0.04 0.19 0.88 -0.75 4.18 4.52 2a56A1 ILE 46 HB 0.04 -0.01 0.06 -0.04 1.89 1.93 2a56A1 ILE 46 HG12 0.05 0.00 -0.26 -0.04 1.49 1.24 2a56A1 ILE 46 HG13 0.05 -0.00 -0.17 -0.04 1.21 1.05 2a56A1 ILE 46 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 2a56A1 ILE 46 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 2a56A1 GLU 47 H 0.07 0.37 0.33 -0.55 8.60 8.83 2a56A1 GLU 47 HA 0.08 0.17 0.64 -0.75 4.29 4.43 2a56A1 GLU 47 HB2 0.09 -0.09 0.06 -0.04 2.09 2.10 2a56A1 GLU 47 HB3 0.18 0.05 0.02 -0.04 1.99 2.19 2a56A1 GLU 47 HG2 0.08 0.11 0.05 -0.04 2.34 2.55 2a56A1 GLU 47 HG3 0.08 -0.06 -0.35 -0.04 2.34 1.97 2a56A1 GLY 48 H 0.10 0.20 0.11 -0.55 8.43 8.30 2a56A1 GLY 48 HA2 0.13 0.05 0.33 -0.51 4.01 4.01 2a56A1 GLY 48 HA3 0.17 0.27 0.67 -0.51 4.01 4.61 2a56A1 GLY 49 H 0.09 -0.00 -0.34 -0.55 8.43 7.63 2a56A1 GLY 49 HA2 0.01 -0.01 0.42 -0.51 4.01 3.91 2a56A1 GLY 49 HA3 0.02 0.02 0.15 -0.51 4.01 3.69 2a56A1 PRO 50 HA -0.05 -0.05 0.38 -0.51 4.44 4.22 2a56A1 PRO 50 HB2 -0.07 0.11 -0.03 -0.04 2.28 2.24 2a56A1 PRO 50 HB3 -0.04 -0.01 0.09 -0.04 2.02 2.02 2a56A1 PRO 50 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 2a56A1 PRO 50 HG3 -0.03 0.01 0.06 -0.04 2.03 2.04 2a56A1 PRO 50 HD2 0.01 0.11 0.21 -0.04 3.68 3.96 2a56A1 PRO 50 HD3 -0.00 0.08 0.22 -0.04 3.65 3.90 2a56A1 LEU 51 H -0.17 0.01 0.14 -0.55 8.37 7.81 2a56A1 LEU 51 HA -0.44 0.28 0.49 -0.75 4.35 3.93 2a56A1 LEU 51 HB2 -0.42 -0.02 0.16 -0.04 1.64 1.32 2a56A1 LEU 51 HB3 -1.34 -0.01 0.04 -0.04 1.64 0.29 2a56A1 LEU 51 HG -0.19 -0.10 0.06 -0.04 1.64 1.37 2a56A1 LEU 51 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.67 2a56A1 LEU 51 HD23 -0.38 0.05 -0.11 -0.04 0.89 0.41 2a56A1 PRO 52 HA -0.16 0.11 0.56 -0.51 4.44 4.45 2a56A1 PRO 52 HB2 -0.09 -0.02 0.15 -0.04 2.28 2.28 2a56A1 PRO 52 HB3 -0.19 0.05 0.11 -0.04 2.02 1.95 2a56A1 PRO 52 HG2 -0.16 -0.00 -0.04 -0.04 2.03 1.79 2a56A1 PRO 52 HG3 -0.84 0.04 0.07 -0.04 2.03 1.26 2a56A1 PRO 52 HD2 -0.82 0.02 0.16 -0.04 3.68 2.99 2a56A1 PRO 52 HD3 -0.92 0.35 0.26 -0.04 3.65 3.29 2a56A1 PHE 53 H -0.67 0.13 -0.57 -0.55 8.34 6.68 2a56A1 PHE 53 HA -0.05 0.14 0.61 -0.75 4.62 4.57 2a56A1 PHE 53 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.02 2a56A1 PHE 53 HB3 -0.06 0.10 -0.14 -0.04 3.06 2.92 2a56A1 PHE 53 HD2 -0.11 0.13 -0.36 -0.04 7.28 6.90 2a56A1 PHE 53 HE2 -0.19 0.04 -0.14 -0.04 7.38 7.05 2a56A1 PHE 53 HZ -1.32 0.01 -0.17 -0.04 7.32 5.80 2a56A1 ALA 54 H 0.17 0.15 0.07 -0.55 8.40 8.24 2a56A1 ALA 54 HA 0.16 0.06 0.44 -0.75 4.34 4.25 2a56A1 ALA 54 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 2a56A1 PHE 55 H 0.25 0.20 0.22 -0.55 8.34 8.46 2a56A1 PHE 55 HA 0.02 0.12 0.36 -0.75 4.62 4.37 2a56A1 PHE 55 HB2 -0.09 0.07 0.14 -0.04 3.15 3.23 2a56A1 PHE 55 HB3 -0.12 -0.01 0.09 -0.04 3.06 2.99 2a56A1 PHE 55 HD2 -0.13 0.01 -0.13 -0.04 7.28 6.99 2a56A1 PHE 55 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.22 2a56A1 PHE 55 HZ 0.00 0.03 -0.13 -0.04 7.32 7.18 2a56A1 HIS 56 H 0.48 0.06 -0.35 -0.55 8.41 8.06 2a56A1 HIS 56 HA 0.03 0.05 0.28 -0.75 4.63 4.23 2a56A1 HIS 56 HB2 0.02 0.03 -0.05 -0.04 3.26 3.22 2a56A1 HIS 56 HB3 0.02 0.05 0.03 -0.04 3.20 3.26 2a56A1 HIS 56 HD2 0.04 0.04 0.01 -0.04 6.97 7.02 2a56A1 HIS 56 HE1 0.05 0.03 0.03 -0.04 7.75 7.82 2a56A1 ILE 57 H 0.05 0.41 -0.46 -0.55 8.25 7.70 2a56A1 ILE 57 HA -0.03 0.10 0.47 -0.75 4.18 3.97 2a56A1 ILE 57 HB -0.08 0.00 0.09 -0.04 1.89 1.86 2a56A1 ILE 57 HG12 0.03 0.27 -0.05 -0.04 1.49 1.70 2a56A1 ILE 57 HG13 -0.14 0.01 -0.32 -0.04 1.21 0.72 2a56A1 ILE 57 HG23 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2a56A1 ILE 57 HD13 -0.46 -0.02 -0.08 -0.04 0.88 0.28 2a56A1 LEU 58 H -0.31 0.66 -0.23 -0.55 8.37 7.95 2a56A1 LEU 58 HA -0.13 0.17 0.70 -0.75 4.35 4.33 2a56A1 LEU 58 HB2 -0.96 0.11 -0.01 -0.04 1.64 0.74 2a56A1 LEU 58 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.31 2a56A1 LEU 58 HG -0.14 0.01 -0.11 -0.04 1.64 1.35 2a56A1 LEU 58 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.55 2a56A1 LEU 58 HD23 0.00 0.02 -0.22 -0.04 0.89 0.65 2a56A1 SER 59 H -0.20 0.35 -0.28 -0.55 8.46 7.79 2a56A1 SER 59 HA -0.09 0.02 0.19 -0.75 4.49 3.85 2a56A1 SER 59 HB2 -0.02 0.09 0.13 -0.04 3.95 4.10 2a56A1 SER 59 HB3 0.01 0.01 -0.02 -0.04 3.93 3.89 2a56A1 THR 60 H -0.05 0.16 -0.23 -0.55 8.28 7.61 2a56A1 THR 60 HA -0.02 0.10 0.32 -0.75 4.39 4.03 2a56A1 THR 60 HB -0.02 0.03 0.09 -0.04 4.32 4.37 2a56A1 THR 60 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.15 2a56A1 SER 61 H -0.05 0.42 -0.68 -0.55 8.46 7.60 2a56A1 SER 61 HA -0.02 0.19 0.81 -0.75 4.49 4.72 2a56A1 SER 61 HB2 -0.02 0.09 0.00 -0.04 3.95 3.98 2a56A1 SER 61 HB3 0.00 -0.03 0.00 -0.04 3.93 3.87 2a56A1 CYS 62 H -0.01 0.31 -0.16 -0.55 8.50 8.10 2a56A1 CYS 62 HA 0.05 0.11 0.03 -0.75 4.58 4.01 2a56A1 CYS 62 HB2 0.13 -0.03 -0.11 -0.04 2.97 2.92 2a56A1 CYS 62 HB3 0.13 -0.05 -0.14 -0.04 2.97 2.86