============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 27.405 12.227 19.575 -99.200 -91.000 PHE 32 1.000 41.645 14.359 19.505 -99.200 -91.000 TYR 73 0.840 29.840 9.102 23.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fi0A1 VAL 3 HA -0.00 -0.08 0.18 -0.75 4.13 3.48 2fi0A1 VAL 3 HB 0.00 0.01 0.00 -0.04 2.12 2.09 2fi0A1 VAL 3 HG13 0.00 -0.01 0.02 -0.04 0.97 0.93 2fi0A1 VAL 3 HG23 0.00 -0.01 -0.21 -0.04 0.95 0.69 2fi0A1 VAL 4 H 0.00 0.07 0.08 -0.55 8.24 7.84 2fi0A1 VAL 4 HA -0.00 0.12 0.73 -0.75 4.13 4.22 2fi0A1 VAL 4 HB 0.01 -0.04 0.08 -0.04 2.12 2.13 2fi0A1 VAL 4 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 2fi0A1 VAL 4 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.90 2fi0A1 MET 5 H 0.00 0.01 0.24 -0.55 8.47 8.17 2fi0A1 MET 5 HA 0.01 0.15 0.84 -0.75 4.52 4.77 2fi0A1 MET 5 HB2 0.00 0.10 -0.26 -0.04 2.15 1.95 2fi0A1 MET 5 HB3 0.00 -0.02 0.03 -0.04 2.03 2.00 2fi0A1 MET 5 HG2 0.00 -0.01 -0.05 -0.04 2.63 2.53 2fi0A1 MET 5 HG3 0.01 -0.03 -0.06 -0.04 2.56 2.44 2fi0A1 MET 5 HE3 0.00 0.05 -0.16 -0.04 2.10 1.95 2fi0A1 ASP 6 H 0.01 0.05 0.24 -0.55 8.40 8.15 2fi0A1 ASP 6 HA 0.06 0.18 0.87 -0.75 4.63 4.98 2fi0A1 ASP 6 HB2 0.00 0.05 0.06 -0.04 2.71 2.78 2fi0A1 ASP 6 HB3 0.03 -0.00 0.13 -0.04 2.70 2.82 2fi0A1 ASN 7 H 0.17 0.15 0.16 -0.55 8.53 8.46 2fi0A1 ASN 7 HA 0.12 0.04 0.28 -0.75 4.76 4.45 2fi0A1 ASN 7 HB2 -0.11 0.20 -0.12 -0.04 2.88 2.81 2fi0A1 ASN 7 HB3 -0.39 0.02 0.09 -0.04 2.79 2.47 2fi0A1 ASN 7 HD21 -0.08 -0.01 -0.03 -0.04 7.03 6.87 2fi0A1 ASN 7 HD22 -0.09 0.04 -0.15 -0.04 7.74 7.50 2fi0A1 ILE 8 H 0.17 0.07 -0.14 -0.55 8.25 7.81 2fi0A1 ILE 8 HA 0.05 0.29 0.80 -0.75 4.18 4.56 2fi0A1 ILE 8 HB 0.09 -0.03 -0.01 -0.04 1.89 1.90 2fi0A1 ILE 8 HG12 0.03 0.01 -0.19 -0.04 1.49 1.30 2fi0A1 ILE 8 HG13 0.05 0.04 -0.50 -0.04 1.21 0.76 2fi0A1 ILE 8 HG23 0.04 -0.02 -0.25 -0.04 0.93 0.66 2fi0A1 ILE 8 HD13 0.03 0.02 -0.23 -0.04 0.88 0.66 2fi0A1 ILE 9 H 0.00 0.74 0.30 -0.55 8.25 8.75 2fi0A1 ILE 9 HA -0.01 0.14 0.88 -0.75 4.18 4.44 2fi0A1 ILE 9 HB -0.12 0.00 -0.03 -0.04 1.89 1.70 2fi0A1 ILE 9 HG12 -0.40 0.04 -0.12 -0.04 1.49 0.97 2fi0A1 ILE 9 HG13 -0.34 -0.00 -0.55 -0.04 1.21 0.28 2fi0A1 ILE 9 HG23 -0.14 -0.02 -0.26 -0.04 0.93 0.47 2fi0A1 ILE 9 HD13 -0.92 -0.00 -0.13 -0.04 0.88 -0.21 2fi0A1 ASP 10 H 0.01 0.25 0.09 -0.55 8.40 8.20 2fi0A1 ASP 10 HA -0.00 0.18 0.73 -0.75 4.63 4.78 2fi0A1 ASP 10 HB2 0.02 0.08 -0.03 -0.04 2.71 2.73 2fi0A1 ASP 10 HB3 0.00 0.02 0.12 -0.04 2.70 2.80 2fi0A1 VAL 11 H -0.01 0.65 0.24 -0.55 8.24 8.57 2fi0A1 VAL 11 HA -0.05 0.11 0.56 -0.75 4.13 4.00 2fi0A1 VAL 11 HB -0.01 -0.13 0.06 -0.04 2.12 2.00 2fi0A1 VAL 11 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.83 2fi0A1 VAL 11 HG23 -0.00 0.09 -0.20 -0.04 0.95 0.80 2fi0A1 SER 12 H -0.01 0.04 -0.34 -0.55 8.46 7.60 2fi0A1 SER 12 HA 0.00 0.11 0.85 -0.75 4.49 4.70 2fi0A1 SER 12 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2fi0A1 SER 12 HB3 0.00 0.19 0.11 -0.04 3.93 4.19 2fi0A1 ILE 13 H -0.01 0.18 -0.22 -0.55 8.25 7.65 2fi0A1 ILE 13 HA -0.00 0.23 0.81 -0.75 4.18 4.46 2fi0A1 ILE 13 HB -0.01 0.07 0.08 -0.04 1.89 2.00 2fi0A1 ILE 13 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 2fi0A1 ILE 13 HG13 -0.02 0.07 -0.24 -0.04 1.21 0.99 2fi0A1 ILE 13 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2fi0A1 ILE 13 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 2fi0A1 PRO 14 HA -0.00 0.13 0.13 -0.51 4.44 4.18 2fi0A1 PRO 14 HB2 -0.01 -0.20 0.09 -0.04 2.28 2.12 2fi0A1 PRO 14 HB3 -0.00 0.17 -0.01 -0.04 2.02 2.14 2fi0A1 PRO 14 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 2fi0A1 PRO 14 HG3 0.00 0.13 -0.02 -0.04 2.03 2.10 2fi0A1 PRO 14 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2fi0A1 PRO 14 HD3 -0.00 0.16 0.18 -0.04 3.65 3.94 2fi0A1 VAL 15 H -0.01 0.80 0.44 -0.55 8.24 8.91 2fi0A1 VAL 15 HA -0.10 -0.02 0.35 -0.75 4.13 3.61 2fi0A1 VAL 15 HB -0.03 0.04 0.19 -0.04 2.12 2.29 2fi0A1 VAL 15 HG13 -0.20 -0.01 -0.08 -0.04 0.97 0.64 2fi0A1 VAL 15 HG23 -0.13 0.03 -0.14 -0.04 0.95 0.67 2fi0A1 ALA 16 H -0.02 0.61 -0.14 -0.55 8.40 8.31 2fi0A1 ALA 16 HA -0.02 0.04 0.38 -0.75 4.34 3.98 2fi0A1 ALA 16 HB3 -0.01 0.05 -0.13 -0.04 1.41 1.28 2fi0A1 GLU 17 H -0.02 0.28 -0.26 -0.55 8.60 8.05 2fi0A1 GLU 17 HA -0.02 0.05 0.44 -0.75 4.29 4.01 2fi0A1 GLU 17 HB2 -0.01 0.16 0.05 -0.04 2.09 2.24 2fi0A1 GLU 17 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.89 2fi0A1 GLU 17 HG2 -0.01 0.00 0.02 -0.04 2.34 2.30 2fi0A1 GLU 17 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 2fi0A1 VAL 18 H -0.03 0.36 -0.21 -0.55 8.24 7.81 2fi0A1 VAL 18 HA 0.05 0.02 0.48 -0.75 4.13 3.93 2fi0A1 VAL 18 HB -0.08 0.18 0.14 -0.04 2.12 2.33 2fi0A1 VAL 18 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.74 2fi0A1 VAL 18 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 2fi0A1 VAL 19 H -0.03 0.47 -0.18 -0.55 8.24 7.95 2fi0A1 VAL 19 HA -0.00 0.08 0.11 -0.75 4.13 3.56 2fi0A1 VAL 19 HB -0.02 0.06 0.07 -0.04 2.12 2.18 2fi0A1 VAL 19 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2fi0A1 VAL 19 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.81 2fi0A1 ASP 20 H -0.02 0.58 -0.14 -0.55 8.40 8.27 2fi0A1 ASP 20 HA -0.02 0.00 0.44 -0.75 4.63 4.30 2fi0A1 ASP 20 HB2 -0.03 0.06 0.12 -0.04 2.71 2.82 2fi0A1 ASP 20 HB3 -0.03 -0.05 -0.02 -0.04 2.70 2.56 2fi0A1 LYS 21 H -0.07 0.40 -0.32 -0.55 8.42 7.88 2fi0A1 LYS 21 HA -0.15 0.03 0.55 -0.75 4.32 4.00 2fi0A1 LYS 21 HB2 -0.14 -0.02 0.12 -0.04 1.87 1.79 2fi0A1 LYS 21 HB3 -0.26 0.10 0.17 -0.04 1.79 1.76 2fi0A1 LYS 21 HG2 -0.96 -0.03 -0.08 -0.04 1.46 0.34 2fi0A1 LYS 21 HG3 -0.26 -0.03 0.11 -0.04 1.46 1.23 2fi0A1 LYS 21 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 2fi0A1 LYS 21 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 2fi0A1 LYS 21 HE2 -0.03 -0.03 0.04 -0.04 2.99 2.93 2fi0A1 LYS 21 HE3 -0.09 -0.00 0.04 -0.04 2.99 2.90 2fi0A1 HIS 22 H -0.02 0.49 -0.18 -0.55 8.41 8.16 2fi0A1 HIS 22 HA 0.04 0.17 0.92 -0.75 4.63 5.00 2fi0A1 HIS 22 HB2 -0.05 0.03 0.13 -0.04 3.26 3.33 2fi0A1 HIS 22 HB3 0.09 -0.12 0.07 -0.04 3.20 3.19 2fi0A1 HIS 22 HD2 -0.04 0.05 0.04 -0.04 6.97 6.98 2fi0A1 HIS 22 HE1 0.08 -0.23 0.04 -0.04 7.75 7.60 2fi0A1 PRO 23 HA 0.02 0.14 0.43 -0.51 4.44 4.52 2fi0A1 PRO 23 HB2 0.03 -0.04 0.03 -0.04 2.28 2.26 2fi0A1 PRO 23 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2fi0A1 PRO 23 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 2fi0A1 PRO 23 HG3 0.00 0.13 0.06 -0.04 2.03 2.18 2fi0A1 PRO 23 HD2 0.04 0.03 0.13 -0.04 3.68 3.83 2fi0A1 PRO 23 HD3 -0.01 0.32 -0.46 -0.04 3.65 3.46 2fi0A1 GLU 24 H 0.09 0.16 -0.23 -0.55 8.60 8.07 2fi0A1 GLU 24 HA 0.05 0.06 0.39 -0.75 4.29 4.03 2fi0A1 GLU 24 HB2 0.15 0.06 -0.12 -0.04 2.09 2.14 2fi0A1 GLU 24 HB3 0.07 0.01 0.09 -0.04 1.99 2.12 2fi0A1 GLU 24 HG2 0.07 0.04 0.02 -0.04 2.34 2.43 2fi0A1 GLU 24 HG3 0.07 -0.02 0.05 -0.04 2.34 2.40 2fi0A1 VAL 25 H 0.07 0.56 -0.35 -0.55 8.24 7.97 2fi0A1 VAL 25 HA -0.02 0.11 0.52 -0.75 4.13 3.98 2fi0A1 VAL 25 HB -0.23 0.02 0.03 -0.04 2.12 1.90 2fi0A1 VAL 25 HG13 -0.11 0.08 -0.18 -0.04 0.97 0.72 2fi0A1 VAL 25 HG23 -0.53 -0.02 -0.01 -0.04 0.95 0.34 2fi0A1 LEU 26 H 0.00 0.49 -0.25 -0.55 8.37 8.07 2fi0A1 LEU 26 HA -0.03 -0.00 0.29 -0.75 4.35 3.85 2fi0A1 LEU 26 HB2 -0.00 0.06 0.11 -0.04 1.64 1.77 2fi0A1 LEU 26 HB3 0.01 0.07 0.12 -0.04 1.64 1.79 2fi0A1 LEU 26 HG 0.01 -0.07 -0.20 -0.04 1.64 1.34 2fi0A1 LEU 26 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 2fi0A1 LEU 26 HD23 0.01 0.03 0.03 -0.04 0.89 0.91 2fi0A1 GLU 27 H 0.02 0.26 -0.22 -0.55 8.60 8.10 2fi0A1 GLU 27 HA 0.02 0.02 0.32 -0.75 4.29 3.90 2fi0A1 GLU 27 HB2 0.02 -0.01 0.08 -0.04 2.09 2.14 2fi0A1 GLU 27 HB3 0.03 0.14 0.03 -0.04 1.99 2.14 2fi0A1 GLU 27 HG2 0.02 0.02 -0.18 -0.04 2.34 2.16 2fi0A1 GLU 27 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 2fi0A1 ILE 28 H 0.00 0.26 -0.46 -0.55 8.25 7.50 2fi0A1 ILE 28 HA 0.02 0.10 0.56 -0.75 4.18 4.10 2fi0A1 ILE 28 HB -0.05 0.14 0.11 -0.04 1.89 2.05 2fi0A1 ILE 28 HG12 0.04 0.01 -0.03 -0.04 1.49 1.47 2fi0A1 ILE 28 HG13 0.04 -0.05 -0.03 -0.04 1.21 1.13 2fi0A1 ILE 28 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.66 2fi0A1 ILE 28 HD13 0.12 0.00 -0.01 -0.04 0.88 0.95 2fi0A1 LEU 29 H -0.03 0.52 -0.01 -0.55 8.37 8.30 2fi0A1 LEU 29 HA 0.04 0.04 0.26 -0.75 4.35 3.93 2fi0A1 LEU 29 HB2 -0.05 0.11 0.04 -0.04 1.64 1.71 2fi0A1 LEU 29 HB3 -0.14 -0.08 -0.06 -0.04 1.64 1.33 2fi0A1 LEU 29 HG -0.15 0.24 -0.06 -0.04 1.64 1.63 2fi0A1 LEU 29 HD13 -0.28 -0.02 -0.11 -0.04 0.93 0.48 2fi0A1 LEU 29 HD23 -0.26 -0.02 -0.09 -0.04 0.89 0.49 2fi0A1 VAL 30 H 0.04 0.58 -0.30 -0.55 8.24 8.01 2fi0A1 VAL 30 HA 0.10 -0.13 0.05 -0.75 4.13 3.40 2fi0A1 VAL 30 HB 0.04 -0.08 0.04 -0.04 2.12 2.07 2fi0A1 VAL 30 HG13 0.04 0.08 -0.10 -0.04 0.97 0.95 2fi0A1 VAL 30 HG23 0.03 0.04 -0.12 -0.04 0.95 0.86 2fi0A1 GLU 31 H 0.05 0.41 -0.47 -0.55 8.60 8.03 2fi0A1 GLU 31 HA 0.03 0.09 0.75 -0.75 4.29 4.40 2fi0A1 GLU 31 HB2 0.03 0.20 0.10 -0.04 2.09 2.38 2fi0A1 GLU 31 HB3 0.02 -0.05 0.15 -0.04 1.99 2.06 2fi0A1 GLU 31 HG2 0.02 0.10 0.01 -0.04 2.34 2.43 2fi0A1 GLU 31 HG3 0.02 -0.01 0.05 -0.04 2.34 2.35 2fi0A1 LEU 32 H 0.11 0.39 -0.46 -0.55 8.37 7.87 2fi0A1 LEU 32 HA 0.05 0.20 0.81 -0.75 4.35 4.65 2fi0A1 LEU 32 HB2 0.22 0.03 0.06 -0.04 1.64 1.91 2fi0A1 LEU 32 HB3 0.16 -0.07 0.12 -0.04 1.64 1.82 2fi0A1 LEU 32 HG 0.05 0.11 -0.30 -0.04 1.64 1.46 2fi0A1 LEU 32 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2fi0A1 LEU 32 HD23 0.04 0.00 -0.12 -0.04 0.89 0.78 2fi0A1 GLY 33 H 0.02 0.15 -0.22 -0.55 8.43 7.83 2fi0A1 GLY 33 HA2 -0.11 0.03 0.27 -0.51 4.01 3.69 2fi0A1 GLY 33 HA3 -0.25 0.20 0.63 -0.51 4.01 4.08 2fi0A1 PHE 34 H 0.14 0.31 -0.02 -0.55 8.34 8.22 2fi0A1 PHE 34 HA -0.01 0.20 0.78 -0.75 4.62 4.84 2fi0A1 PHE 34 HB2 -0.01 0.10 -0.25 -0.04 3.15 2.94 2fi0A1 PHE 34 HB3 -0.01 -0.08 0.02 -0.04 3.06 2.95 2fi0A1 PHE 34 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.09 2fi0A1 PHE 34 HE2 -0.01 -0.00 -0.10 -0.04 7.38 7.23 2fi0A1 PHE 34 HZ -0.01 0.02 -0.09 -0.04 7.32 7.20 2fi0A1 LYS 35 H 0.01 0.19 -0.21 -0.55 8.42 7.85 2fi0A1 LYS 35 HA 0.06 0.04 0.22 -0.75 4.32 3.89 2fi0A1 LYS 35 HB2 0.02 -0.01 0.12 -0.04 1.87 1.96 2fi0A1 LYS 35 HB3 0.02 0.24 0.20 -0.04 1.79 2.21 2fi0A1 LYS 35 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 2fi0A1 LYS 35 HG3 0.00 0.02 -0.13 -0.04 1.46 1.32 2fi0A1 LYS 35 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2fi0A1 LYS 35 HD3 0.01 -0.07 -0.11 -0.04 1.68 1.47 2fi0A1 LYS 35 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2fi0A1 LYS 35 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 2fi0A1 PRO 36 HA 0.02 0.09 0.61 -0.51 4.44 4.64 2fi0A1 PRO 36 HB2 0.02 0.03 -0.11 -0.04 2.28 2.17 2fi0A1 PRO 36 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2fi0A1 PRO 36 HG2 -0.02 0.10 -0.01 -0.04 2.03 2.06 2fi0A1 PRO 36 HG3 -0.01 0.05 0.01 -0.04 2.03 2.05 2fi0A1 PRO 36 HD2 0.00 0.10 -0.26 -0.04 3.68 3.48 2fi0A1 PRO 36 HD3 -0.01 0.08 0.00 -0.04 3.65 3.68 2fi0A1 LEU 37 H 0.08 0.49 -0.48 -0.55 8.37 7.91 2fi0A1 LEU 37 HA 0.04 0.03 0.47 -0.75 4.35 4.13 2fi0A1 LEU 37 HB2 0.09 0.17 -0.01 -0.04 1.64 1.86 2fi0A1 LEU 37 HB3 0.05 -0.07 0.07 -0.04 1.64 1.65 2fi0A1 LEU 37 HG 0.19 0.06 -0.06 -0.04 1.64 1.78 2fi0A1 LEU 37 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 2fi0A1 LEU 37 HD23 0.06 -0.05 -0.37 -0.04 0.89 0.49 2fi0A1 ALA 38 H 0.04 0.39 -0.49 -0.55 8.40 7.80 2fi0A1 ALA 38 HA 0.02 0.04 0.45 -0.75 4.34 4.10 2fi0A1 ALA 38 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 2fi0A1 ASN 39 H 0.02 0.20 -0.18 -0.55 8.53 8.02 2fi0A1 ASN 39 HA 0.01 0.17 0.60 -0.75 4.76 4.78 2fi0A1 ASN 39 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2fi0A1 ASN 39 HB3 0.01 -0.00 0.16 -0.04 2.79 2.91 2fi0A1 ASN 39 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 2fi0A1 ASN 39 HD22 0.01 0.05 0.04 -0.04 7.74 7.80 2fi0A1 PRO 40 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2fi0A1 PRO 40 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 2fi0A1 PRO 40 HB3 0.00 0.07 0.05 -0.04 2.02 2.10 2fi0A1 PRO 40 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 2fi0A1 PRO 40 HG3 0.01 0.12 0.10 -0.04 2.03 2.21 2fi0A1 PRO 40 HD2 0.01 0.02 0.22 -0.04 3.68 3.89 2fi0A1 PRO 40 HD3 0.01 0.33 0.32 -0.04 3.65 4.27 2fi0A1 LEU 41 H 0.01 0.13 -0.17 -0.55 8.37 7.79 2fi0A1 LEU 41 HA 0.01 0.12 0.36 -0.75 4.35 4.08 2fi0A1 LEU 41 HB2 0.00 0.03 0.07 -0.04 1.64 1.70 2fi0A1 LEU 41 HB3 0.01 -0.04 0.05 -0.04 1.64 1.62 2fi0A1 LEU 41 HG 0.01 0.00 -0.21 -0.04 1.64 1.39 2fi0A1 LEU 41 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2fi0A1 LEU 41 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 2fi0A1 MET 42 H 0.01 0.13 -0.23 -0.55 8.47 7.83 2fi0A1 MET 42 HA 0.01 0.02 0.43 -0.75 4.52 4.23 2fi0A1 MET 42 HB2 0.02 0.24 0.18 -0.04 2.15 2.56 2fi0A1 MET 42 HB3 0.02 -0.07 -0.10 -0.04 2.03 1.84 2fi0A1 MET 42 HG2 0.01 -0.08 0.07 -0.04 2.63 2.59 2fi0A1 MET 42 HG3 0.01 0.08 0.08 -0.04 2.56 2.69 2fi0A1 MET 42 HE3 0.01 -0.02 0.03 -0.04 2.10 2.08 2fi0A1 ARG 43 H 0.02 0.70 -0.06 -0.55 8.46 8.57 2fi0A1 ARG 43 HA 0.03 -0.08 0.41 -0.75 4.34 3.94 2fi0A1 ARG 43 HB2 0.02 0.34 0.09 -0.04 1.90 2.30 2fi0A1 ARG 43 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 2fi0A1 ARG 43 HG2 0.00 -0.06 -0.21 -0.04 1.67 1.36 2fi0A1 ARG 43 HG3 0.01 -0.13 -0.01 -0.04 1.67 1.50 2fi0A1 ARG 43 HD2 -0.01 -0.08 -0.08 -0.04 3.22 3.00 2fi0A1 ARG 43 HD3 0.00 0.23 -0.03 -0.04 3.22 3.38 2fi0A1 ASN 44 H 0.01 0.61 -0.34 -0.55 8.53 8.26 2fi0A1 ASN 44 HA 0.00 0.07 0.66 -0.75 4.76 4.75 2fi0A1 ASN 44 HB2 0.00 0.09 0.07 -0.04 2.88 3.00 2fi0A1 ASN 44 HB3 0.00 -0.05 0.14 -0.04 2.79 2.84 2fi0A1 ASN 44 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 2fi0A1 ASN 44 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.60 2fi0A1 THR 45 H 0.01 0.28 -0.52 -0.55 8.28 7.51 2fi0A1 THR 45 HA 0.01 0.18 0.83 -0.75 4.39 4.66 2fi0A1 THR 45 HB 0.01 -0.04 0.07 -0.04 4.32 4.32 2fi0A1 THR 45 HG23 0.01 0.04 -0.03 -0.04 1.22 1.19 2fi0A1 VAL 46 H 0.02 0.30 0.21 -0.55 8.24 8.22 2fi0A1 VAL 46 HA 0.02 0.07 0.43 -0.75 4.13 3.90 2fi0A1 VAL 46 HB 0.02 0.01 0.11 -0.04 2.12 2.22 2fi0A1 VAL 46 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 2fi0A1 VAL 46 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.86 2fi0A1 GLY 47 H 0.03 0.31 -0.10 -0.55 8.43 8.11 2fi0A1 GLY 47 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 2fi0A1 GLY 47 HA3 0.02 0.19 0.40 -0.51 4.01 4.11 2fi0A1 ARG 48 H 0.01 0.34 -0.56 -0.55 8.46 7.70 2fi0A1 ARG 48 HA 0.00 0.00 0.77 -0.75 4.34 4.36 2fi0A1 ARG 48 HB2 0.01 0.16 -0.07 -0.04 1.90 1.95 2fi0A1 ARG 48 HB3 0.00 0.00 0.00 -0.04 1.80 1.77 2fi0A1 ARG 48 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 2fi0A1 ARG 48 HG3 -0.00 -0.11 0.01 -0.04 1.67 1.53 2fi0A1 ARG 48 HD2 -0.00 -0.07 -0.04 -0.04 3.22 3.07 2fi0A1 ARG 48 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2fi0A1 LYS 49 H 0.02 0.38 -0.19 -0.55 8.42 8.07 2fi0A1 LYS 49 HA 0.01 0.15 0.78 -0.75 4.32 4.50 2fi0A1 LYS 49 HB2 0.02 0.12 0.13 -0.04 1.87 2.09 2fi0A1 LYS 49 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2fi0A1 LYS 49 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.38 2fi0A1 LYS 49 HG3 0.01 0.04 -0.08 -0.04 1.46 1.39 2fi0A1 LYS 49 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 2fi0A1 LYS 49 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 2fi0A1 LYS 49 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 2fi0A1 LYS 49 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2fi0A1 VAL 50 H 0.03 0.20 -0.01 -0.55 8.24 7.91 2fi0A1 VAL 50 HA 0.03 0.14 0.93 -0.75 4.13 4.48 2fi0A1 VAL 50 HB 0.04 0.05 -0.06 -0.04 2.12 2.11 2fi0A1 VAL 50 HG13 0.11 0.01 -0.08 -0.04 0.97 0.97 2fi0A1 VAL 50 HG23 0.07 0.01 -0.05 -0.04 0.95 0.94 2fi0A1 SER 51 H 0.03 0.10 0.11 -0.55 8.46 8.16 2fi0A1 SER 51 HA -0.01 0.27 0.75 -0.75 4.49 4.75 2fi0A1 SER 51 HB2 -0.00 0.13 -0.09 -0.04 3.95 3.95 2fi0A1 SER 51 HB3 0.01 0.10 -0.35 -0.04 3.93 3.64 2fi0A1 LEU 52 H -0.04 0.32 0.13 -0.55 8.37 8.23 2fi0A1 LEU 52 HA -0.02 0.09 0.51 -0.75 4.35 4.18 2fi0A1 LEU 52 HB2 -0.06 -0.01 0.18 -0.04 1.64 1.70 2fi0A1 LEU 52 HB3 -0.06 0.02 -0.00 -0.04 1.64 1.56 2fi0A1 LEU 52 HG -0.21 0.02 0.05 -0.04 1.64 1.46 2fi0A1 LEU 52 HD13 -0.17 0.01 -0.09 -0.04 0.93 0.63 2fi0A1 LEU 52 HD23 -0.72 0.01 -0.04 -0.04 0.89 0.10 2fi0A1 LYS 53 H 0.02 0.51 0.03 -0.55 8.42 8.42 2fi0A1 LYS 53 HA 0.05 0.06 0.48 -0.75 4.32 4.15 2fi0A1 LYS 53 HB2 0.01 0.12 0.07 -0.04 1.87 2.04 2fi0A1 LYS 53 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2fi0A1 LYS 53 HG2 0.02 0.00 -0.10 -0.04 1.46 1.35 2fi0A1 LYS 53 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 2fi0A1 LYS 53 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2fi0A1 LYS 53 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2fi0A1 LYS 53 HE2 0.01 -0.13 -0.01 -0.04 2.99 2.82 2fi0A1 LYS 53 HE3 0.01 0.03 -0.09 -0.04 2.99 2.89 2fi0A1 GLN 54 H 0.04 0.04 -0.16 -0.55 8.47 7.85 2fi0A1 GLN 54 HA 0.03 0.09 0.48 -0.75 4.36 4.21 2fi0A1 GLN 54 HB2 0.05 -0.14 0.20 -0.04 2.15 2.21 2fi0A1 GLN 54 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 2fi0A1 GLN 54 HG2 0.02 0.06 0.05 -0.04 2.40 2.49 2fi0A1 GLN 54 HG3 0.02 -0.05 0.05 -0.04 2.39 2.37 2fi0A1 GLN 54 HE21 0.01 0.08 0.04 -0.04 6.97 7.06 2fi0A1 GLN 54 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 2fi0A1 GLY 55 H 0.14 0.74 -0.09 -0.55 8.43 8.66 2fi0A1 GLY 55 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 2fi0A1 GLY 55 HA3 0.37 0.10 0.25 -0.51 4.01 4.22 2fi0A1 SER 56 H 0.17 0.48 -0.33 -0.55 8.46 8.24 2fi0A1 SER 56 HA -0.04 0.04 0.45 -0.75 4.49 4.18 2fi0A1 SER 56 HB2 0.06 0.23 0.06 -0.04 3.95 4.26 2fi0A1 SER 56 HB3 0.16 0.09 0.14 -0.04 3.93 4.28 2fi0A1 LYS 57 H 0.02 0.33 -0.20 -0.55 8.42 8.02 2fi0A1 LYS 57 HA -0.01 0.03 0.52 -0.75 4.32 4.11 2fi0A1 LYS 57 HB2 0.01 0.13 0.18 -0.04 1.87 2.15 2fi0A1 LYS 57 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 2fi0A1 LYS 57 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 2fi0A1 LYS 57 HG3 0.02 0.27 0.17 -0.04 1.46 1.88 2fi0A1 LYS 57 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 2fi0A1 LYS 57 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2fi0A1 LYS 57 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2fi0A1 LYS 57 HE3 0.02 0.06 -0.04 -0.04 2.99 2.99 2fi0A1 LEU 58 H -0.02 0.39 -0.09 -0.55 8.37 8.11 2fi0A1 LEU 58 HA -0.03 0.04 0.50 -0.75 4.35 4.10 2fi0A1 LEU 58 HB2 -0.05 0.08 0.13 -0.04 1.64 1.76 2fi0A1 LEU 58 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.56 2fi0A1 LEU 58 HG -0.00 0.16 0.03 -0.04 1.64 1.79 2fi0A1 LEU 58 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 2fi0A1 LEU 58 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2fi0A1 ALA 59 H -0.13 0.60 -0.06 -0.55 8.40 8.26 2fi0A1 ALA 59 HA -0.12 0.06 0.52 -0.75 4.34 4.04 2fi0A1 ALA 59 HB3 -0.31 -0.02 0.15 -0.04 1.41 1.18 2fi0A1 GLY 60 H -0.06 0.23 -0.60 -0.55 8.43 7.46 2fi0A1 GLY 60 HA2 -0.03 -0.00 0.26 -0.51 4.01 3.73 2fi0A1 GLY 60 HA3 -0.04 0.01 0.47 -0.51 4.01 3.94 2fi0A1 THR 61 H -0.06 0.29 -0.11 -0.55 8.28 7.85 2fi0A1 THR 61 HA -0.02 0.17 0.83 -0.75 4.39 4.62 2fi0A1 THR 61 HB -0.01 -0.09 0.11 -0.04 4.32 4.28 2fi0A1 THR 61 HG23 0.03 0.01 -0.07 -0.04 1.22 1.14 2fi0A1 PRO 62 HA 0.01 0.07 0.44 -0.51 4.44 4.45 2fi0A1 PRO 62 HB2 0.01 -0.20 0.05 -0.04 2.28 2.10 2fi0A1 PRO 62 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 2fi0A1 PRO 62 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 2fi0A1 PRO 62 HG3 -0.00 0.11 0.06 -0.04 2.03 2.15 2fi0A1 PRO 62 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 2fi0A1 PRO 62 HD3 -0.01 0.40 0.21 -0.04 3.65 4.21 2fi0A1 MET 63 H 0.02 0.18 0.18 -0.55 8.47 8.30 2fi0A1 MET 63 HA 0.03 0.14 0.42 -0.75 4.52 4.36 2fi0A1 MET 63 HB2 0.02 0.09 0.15 -0.04 2.15 2.37 2fi0A1 MET 63 HB3 0.01 -0.02 0.10 -0.04 2.03 2.08 2fi0A1 MET 63 HG2 0.01 -0.00 0.00 -0.04 2.63 2.60 2fi0A1 MET 63 HG3 0.01 -0.01 -0.14 -0.04 2.56 2.38 2fi0A1 MET 63 HE3 0.05 0.04 -0.04 -0.04 2.10 2.11 2fi0A1 ASP 64 H 0.01 0.11 -0.15 -0.55 8.40 7.83 2fi0A1 ASP 64 HA 0.01 0.06 0.40 -0.75 4.63 4.34 2fi0A1 ASP 64 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 2fi0A1 ASP 64 HB3 0.01 0.06 0.00 -0.04 2.70 2.73 2fi0A1 LYS 65 H 0.01 0.19 -0.38 -0.55 8.42 7.68 2fi0A1 LYS 65 HA 0.01 0.04 0.43 -0.75 4.32 4.05 2fi0A1 LYS 65 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 2fi0A1 LYS 65 HB3 0.02 0.25 0.10 -0.04 1.79 2.12 2fi0A1 LYS 65 HG2 0.02 0.06 -0.04 -0.04 1.46 1.46 2fi0A1 LYS 65 HG3 0.02 -0.01 -0.24 -0.04 1.46 1.19 2fi0A1 LYS 65 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 2fi0A1 LYS 65 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2fi0A1 LYS 65 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 2fi0A1 LYS 65 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2fi0A1 ILE 66 H 0.03 0.34 -0.16 -0.55 8.25 7.91 2fi0A1 ILE 66 HA 0.03 0.07 0.41 -0.75 4.18 3.94 2fi0A1 ILE 66 HB 0.04 0.05 0.14 -0.04 1.89 2.08 2fi0A1 ILE 66 HG12 0.14 0.00 -0.01 -0.04 1.49 1.58 2fi0A1 ILE 66 HG13 0.08 0.00 -0.04 -0.04 1.21 1.21 2fi0A1 ILE 66 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 2fi0A1 ILE 66 HD13 0.15 0.01 -0.07 -0.04 0.88 0.93 2fi0A1 VAL 67 H 0.01 0.63 -0.06 -0.55 8.24 8.27 2fi0A1 VAL 67 HA 0.00 0.01 0.39 -0.75 4.13 3.78 2fi0A1 VAL 67 HB 0.01 0.04 0.12 -0.04 2.12 2.25 2fi0A1 VAL 67 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 2fi0A1 VAL 67 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 2fi0A1 ARG 68 H 0.01 0.61 -0.10 -0.55 8.46 8.44 2fi0A1 ARG 68 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 2fi0A1 ARG 68 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 2fi0A1 ARG 68 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.69 2fi0A1 ARG 68 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2fi0A1 ARG 68 HG3 0.01 0.10 0.09 -0.04 1.67 1.83 2fi0A1 ARG 68 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.02 2fi0A1 ARG 68 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 2fi0A1 THR 69 H 0.02 0.51 -0.22 -0.55 8.28 8.04 2fi0A1 THR 69 HA 0.02 0.02 0.39 -0.75 4.39 4.07 2fi0A1 THR 69 HB 0.02 0.05 0.10 -0.04 4.32 4.45 2fi0A1 THR 69 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 2fi0A1 LEU 70 H 0.01 0.57 -0.14 -0.55 8.37 8.27 2fi0A1 LEU 70 HA 0.07 0.02 0.37 -0.75 4.35 4.05 2fi0A1 LEU 70 HB2 -0.01 0.08 0.11 -0.04 1.64 1.78 2fi0A1 LEU 70 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.43 2fi0A1 LEU 70 HG -0.06 0.13 0.01 -0.04 1.64 1.69 2fi0A1 LEU 70 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.60 2fi0A1 LEU 70 HD23 -0.29 -0.02 -0.08 -0.04 0.89 0.46 2fi0A1 GLU 71 H 0.04 0.62 -0.05 -0.55 8.60 8.65 2fi0A1 GLU 71 HA 0.05 0.32 0.59 -0.75 4.29 4.50 2fi0A1 GLU 71 HB2 0.02 0.05 0.16 -0.04 2.09 2.28 2fi0A1 GLU 71 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 2fi0A1 GLU 71 HG2 0.03 0.08 0.14 -0.04 2.34 2.54 2fi0A1 GLU 71 HG3 0.02 0.13 0.11 -0.04 2.34 2.56 2fi0A1 ALA 72 H 0.03 0.62 -0.14 -0.55 8.40 8.36 2fi0A1 ALA 72 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 2fi0A1 ALA 72 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2fi0A1 ASN 73 H 0.08 0.35 -0.47 -0.55 8.53 7.94 2fi0A1 ASN 73 HA 0.02 0.13 0.87 -0.75 4.76 5.02 2fi0A1 ASN 73 HB2 0.18 0.07 0.10 -0.04 2.88 3.20 2fi0A1 ASN 73 HB3 0.15 -0.09 0.16 -0.04 2.79 2.97 2fi0A1 ASN 73 HD21 0.04 -0.10 -0.06 -0.04 7.03 6.87 2fi0A1 ASN 73 HD22 0.06 0.50 -0.00 -0.04 7.74 8.26 2fi0A1 GLY 74 H -0.01 0.44 -0.19 -0.55 8.43 8.12 2fi0A1 GLY 74 HA2 -0.11 -0.01 0.25 -0.51 4.01 3.64 2fi0A1 GLY 74 HA3 -0.25 0.07 0.54 -0.51 4.01 3.87 2fi0A1 TYR 75 H 0.09 0.46 0.07 -0.55 8.29 8.35 2fi0A1 TYR 75 HA -0.07 0.28 0.80 -0.75 4.56 4.82 2fi0A1 TYR 75 HB2 -0.07 -0.06 -0.16 -0.04 3.06 2.73 2fi0A1 TYR 75 HB3 -0.11 -0.02 -0.09 -0.04 2.98 2.71 2fi0A1 TYR 75 HD2 -0.18 0.10 -0.15 -0.04 7.15 6.87 2fi0A1 TYR 75 HE2 -0.17 -0.03 -0.08 -0.04 6.85 6.53 2fi0A1 GLU 76 H 0.06 0.62 0.34 -0.55 8.60 9.07 2fi0A1 GLU 76 HA 0.03 0.11 0.86 -0.75 4.29 4.54 2fi0A1 GLU 76 HB2 0.01 0.09 0.04 -0.04 2.09 2.19 2fi0A1 GLU 76 HB3 0.02 -0.09 0.02 -0.04 1.99 1.91 2fi0A1 GLU 76 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2fi0A1 GLU 76 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 2fi0A1 VAL 77 H 0.02 0.18 0.13 -0.55 8.24 8.02 2fi0A1 VAL 77 HA -0.00 0.26 0.81 -0.75 4.13 4.44 2fi0A1 VAL 77 HB 0.00 -0.03 0.10 -0.04 2.12 2.16 2fi0A1 VAL 77 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2fi0A1 VAL 77 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 2fi0A1 ILE 78 H -0.00 0.72 0.44 -0.55 8.25 8.87 2fi0A1 ILE 78 HA 0.00 0.19 0.84 -0.75 4.18 4.46 2fi0A1 ILE 78 HB 0.01 -0.07 0.14 -0.04 1.89 1.92 2fi0A1 ILE 78 HG12 0.01 0.08 -0.27 -0.04 1.49 1.27 2fi0A1 ILE 78 HG13 0.01 -0.13 -0.23 -0.04 1.21 0.82 2fi0A1 ILE 78 HG23 0.01 0.03 -0.26 -0.04 0.93 0.68 2fi0A1 ILE 78 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 2fi0A1 GLY 79 H 0.00 0.23 0.17 -0.55 8.43 8.29 2fi0A1 GLY 79 HA2 0.00 0.11 0.34 -0.51 4.01 3.95 2fi0A1 GLY 79 HA3 0.00 -0.10 0.47 -0.51 4.01 3.87 2fi0A1 LEU 80 H 0.00 0.03 -0.27 -0.55 8.37 7.58 2fi0A1 LEU 80 HA 0.00 0.02 0.46 -0.75 4.35 4.08 2fi0A1 LEU 80 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 2fi0A1 LEU 80 HB3 0.00 0.23 -0.12 -0.04 1.64 1.71 2fi0A1 LEU 80 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 2fi0A1 LEU 80 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.78 2fi0A1 LEU 80 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 2fi0A1 ASP 81 H 0.01 0.05 0.03 -0.55 8.40 7.94 2fi0A1 ASP 81 HA 0.00 0.18 0.37 -0.75 4.63 4.43 2fi0A1 ASP 81 HB2 0.01 -0.02 0.08 -0.04 2.71 2.73 2fi0A1 ASP 81 HB3 0.00 0.05 0.06 -0.04 2.70 2.77