============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 11 1.040 6.378 16.344 -16.151 -99.200 -91.000 TRP6 11 1.020 5.784 18.044 -14.563 -99.200 -91.000 HIS 14 0.900 4.564 15.057 -6.894 -99.200 -91.000 PHE 57 1.000 8.303 2.079 -20.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8fA1 THR 2 HA 0.00 -0.08 0.31 -0.75 4.39 3.86 2b8fA1 THR 2 HB 0.00 -0.01 -0.09 -0.04 4.32 4.18 2b8fA1 THR 2 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 2b8fA1 VAL 3 H 0.00 0.50 0.28 -0.55 8.24 8.46 2b8fA1 VAL 3 HA -0.00 0.20 0.76 -0.75 4.13 4.34 2b8fA1 VAL 3 HB 0.00 -0.08 -0.01 -0.04 2.12 1.99 2b8fA1 VAL 3 HG13 0.00 0.00 -0.00 -0.04 0.97 0.93 2b8fA1 VAL 3 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 2b8fA1 SER 4 H -0.00 0.30 0.15 -0.55 8.46 8.36 2b8fA1 SER 4 HA -0.01 -0.00 0.81 -0.75 4.49 4.54 2b8fA1 SER 4 HB2 -0.01 0.01 -0.15 -0.04 3.95 3.76 2b8fA1 SER 4 HB3 -0.01 0.08 -0.50 -0.04 3.93 3.46 2b8fA1 ILE 5 H -0.02 0.74 0.19 -0.55 8.25 8.61 2b8fA1 ILE 5 HA -0.02 0.06 0.57 -0.75 4.18 4.03 2b8fA1 ILE 5 HB -0.06 0.15 0.09 -0.04 1.89 2.03 2b8fA1 ILE 5 HG12 -0.03 0.14 -0.08 -0.04 1.49 1.48 2b8fA1 ILE 5 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.02 2b8fA1 ILE 5 HG23 -0.06 -0.04 -0.09 -0.04 0.93 0.70 2b8fA1 ILE 5 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 2b8fA1 GLN 6 H -0.03 0.15 0.10 -0.55 8.47 8.15 2b8fA1 GLN 6 HA -0.02 0.12 0.69 -0.75 4.36 4.40 2b8fA1 GLN 6 HB2 -0.02 0.03 0.00 -0.04 2.15 2.12 2b8fA1 GLN 6 HB3 -0.01 0.03 0.10 -0.04 2.02 2.09 2b8fA1 GLN 6 HG2 -0.01 0.10 -0.21 -0.04 2.40 2.24 2b8fA1 GLN 6 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.29 2b8fA1 GLN 6 HE21 -0.01 -0.05 0.04 -0.04 6.97 6.91 2b8fA1 GLN 6 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 2b8fA1 MET 7 H -0.05 0.23 -0.14 -0.55 8.47 7.97 2b8fA1 MET 7 HA -0.03 0.09 0.58 -0.75 4.52 4.41 2b8fA1 MET 7 HB2 -0.03 0.05 0.03 -0.04 2.15 2.16 2b8fA1 MET 7 HB3 -0.03 0.12 -0.14 -0.04 2.03 1.94 2b8fA1 MET 7 HG2 -0.05 0.01 -0.29 -0.04 2.63 2.27 2b8fA1 MET 7 HG3 -0.03 0.06 -0.17 -0.04 2.56 2.37 2b8fA1 MET 7 HE3 -0.03 0.04 -0.12 -0.04 2.10 1.95 2b8fA1 ALA 8 H -0.04 0.14 0.14 -0.55 8.40 8.08 2b8fA1 ALA 8 HA -0.19 0.19 0.74 -0.75 4.34 4.33 2b8fA1 ALA 8 HB3 -0.02 0.01 0.15 -0.04 1.41 1.50 2b8fA1 GLY 9 H -0.34 0.54 0.34 -0.55 8.43 8.42 2b8fA1 GLY 9 HA2 -0.04 -0.02 0.39 -0.51 4.01 3.82 2b8fA1 GLY 9 HA3 -0.07 0.13 0.53 -0.51 4.01 4.08 2b8fA1 ASN 10 H 0.00 0.65 0.39 -0.55 8.53 9.02 2b8fA1 ASN 10 HA -0.02 0.25 0.81 -0.75 4.76 5.05 2b8fA1 ASN 10 HB2 0.08 -0.05 0.12 -0.04 2.88 2.99 2b8fA1 ASN 10 HB3 0.08 0.03 -0.09 -0.04 2.79 2.76 2b8fA1 ASN 10 HD21 0.07 0.23 -0.33 -0.04 7.03 6.96 2b8fA1 ASN 10 HD22 0.28 -0.04 -0.02 -0.04 7.74 7.92 2b8fA1 LEU 11 H 0.02 0.83 0.08 -0.55 8.37 8.74 2b8fA1 LEU 11 HA 0.04 0.05 0.48 -0.75 4.35 4.17 2b8fA1 LEU 11 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 2b8fA1 LEU 11 HB3 0.00 0.04 0.20 -0.04 1.64 1.84 2b8fA1 LEU 11 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 2b8fA1 LEU 11 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 2b8fA1 LEU 11 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.71 2b8fA1 TRP 12 H 0.24 0.23 0.46 -0.55 7.97 8.35 2b8fA1 TRP 12 HA -0.01 0.00 0.29 -0.75 4.62 4.15 2b8fA1 TRP 12 HB2 -0.01 -0.02 -0.02 -0.04 3.23 3.14 2b8fA1 TRP 12 HB3 -0.00 -0.05 -0.11 -0.04 3.23 3.03 2b8fA1 TRP 12 HD1 0.00 -0.01 0.01 -0.04 7.22 7.19 2b8fA1 TRP 12 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2b8fA1 TRP 12 HE3 0.05 -0.03 -0.16 -0.04 7.59 7.41 2b8fA1 TRP 12 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 2b8fA1 TRP 12 HZ3 0.06 -0.00 -0.10 -0.04 7.13 7.04 2b8fA1 TRP 12 HH2 0.02 0.01 -0.06 -0.04 7.19 7.12 2b8fA1 LYS 13 H 0.21 0.35 0.02 -0.55 8.42 8.45 2b8fA1 LYS 13 HA -0.11 0.11 0.68 -0.75 4.32 4.25 2b8fA1 LYS 13 HB2 0.29 -0.07 -0.09 -0.04 1.87 1.95 2b8fA1 LYS 13 HB3 0.03 0.06 0.04 -0.04 1.79 1.89 2b8fA1 LYS 13 HG2 -0.37 0.06 0.13 -0.04 1.46 1.24 2b8fA1 LYS 13 HG3 -0.96 -0.03 -0.40 -0.04 1.46 0.03 2b8fA1 LYS 13 HD2 -0.14 -0.04 -0.09 -0.04 1.69 1.38 2b8fA1 LYS 13 HD3 -0.10 0.03 -0.02 -0.04 1.68 1.54 2b8fA1 LYS 13 HE2 -1.22 0.01 -0.05 -0.04 2.99 1.69 2b8fA1 LYS 13 HE3 -0.47 -0.02 -0.04 -0.04 2.99 2.42 2b8fA1 VAL 14 H -0.13 0.33 0.23 -0.55 8.24 8.12 2b8fA1 VAL 14 HA -0.39 0.11 0.90 -0.75 4.13 4.00 2b8fA1 VAL 14 HB -0.08 0.01 0.03 -0.04 2.12 2.03 2b8fA1 VAL 14 HG13 -0.07 0.01 0.01 -0.04 0.97 0.88 2b8fA1 VAL 14 HG23 -0.07 0.01 -0.38 -0.04 0.95 0.47 2b8fA1 HIS 15 H -0.22 0.64 0.30 -0.55 8.41 8.59 2b8fA1 HIS 15 HA 0.01 0.17 0.78 -0.75 4.63 4.83 2b8fA1 HIS 15 HB2 0.02 0.06 -0.09 -0.04 3.26 3.21 2b8fA1 HIS 15 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 2b8fA1 HIS 15 HD2 0.04 -0.07 -0.56 -0.04 6.97 6.34 2b8fA1 HIS 15 HE1 0.14 -0.01 -0.26 -0.04 7.75 7.57 2b8fA1 VAL 16 H 0.00 0.05 0.11 -0.55 8.24 7.85 2b8fA1 VAL 16 HA 0.04 0.18 0.79 -0.75 4.13 4.39 2b8fA1 VAL 16 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 2b8fA1 VAL 16 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 2b8fA1 VAL 16 HG23 -0.01 0.01 -0.05 -0.04 0.95 0.86 2b8fA1 LYS 17 H 0.01 0.29 0.19 -0.55 8.42 8.36 2b8fA1 LYS 17 HA 0.00 0.10 0.45 -0.75 4.32 4.11 2b8fA1 LYS 17 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 2b8fA1 LYS 17 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 2b8fA1 LYS 17 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.28 2b8fA1 LYS 17 HG3 0.01 0.09 -0.29 -0.04 1.46 1.23 2b8fA1 LYS 17 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 2b8fA1 LYS 17 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 2b8fA1 LYS 17 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2b8fA1 LYS 17 HE3 0.01 0.05 -0.11 -0.04 2.99 2.89 2b8fA1 ALA 18 H 0.00 0.14 0.09 -0.55 8.40 8.09 2b8fA1 ALA 18 HA 0.00 0.06 0.28 -0.75 4.34 3.92 2b8fA1 ALA 18 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2b8fA1 GLY 19 H 0.00 0.72 0.34 -0.55 8.43 8.95 2b8fA1 GLY 19 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2b8fA1 GLY 19 HA3 0.00 0.09 0.61 -0.51 4.01 4.20 2b8fA1 ASP 20 H 0.01 0.35 -0.15 -0.55 8.40 8.05 2b8fA1 ASP 20 HA 0.01 0.13 0.65 -0.75 4.63 4.66 2b8fA1 ASP 20 HB2 0.01 0.01 0.12 -0.04 2.71 2.82 2b8fA1 ASP 20 HB3 0.01 -0.06 0.10 -0.04 2.70 2.71 2b8fA1 GLN 21 H 0.01 0.26 0.24 -0.55 8.47 8.43 2b8fA1 GLN 21 HA 0.01 0.17 1.03 -0.75 4.36 4.81 2b8fA1 GLN 21 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 2b8fA1 GLN 21 HB3 0.01 -0.01 0.06 -0.04 2.02 2.03 2b8fA1 GLN 21 HG2 0.01 0.11 -0.02 -0.04 2.40 2.46 2b8fA1 GLN 21 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.24 2b8fA1 GLN 21 HE21 0.01 0.43 -0.15 -0.04 6.97 7.22 2b8fA1 GLN 21 HE22 0.01 -0.07 -0.18 -0.04 7.69 7.41 2b8fA1 ILE 22 H 0.01 0.70 0.35 -0.55 8.25 8.76 2b8fA1 ILE 22 HA 0.02 0.18 0.80 -0.75 4.18 4.42 2b8fA1 ILE 22 HB 0.02 0.01 0.04 -0.04 1.89 1.92 2b8fA1 ILE 22 HG12 0.01 0.09 -0.11 -0.04 1.49 1.45 2b8fA1 ILE 22 HG13 0.01 0.03 -0.25 -0.04 1.21 0.95 2b8fA1 ILE 22 HG23 0.02 0.01 -0.24 -0.04 0.93 0.69 2b8fA1 ILE 22 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 2b8fA1 GLU 23 H 0.01 0.30 0.17 -0.55 8.60 8.54 2b8fA1 GLU 23 HA 0.01 0.03 0.82 -0.75 4.29 4.40 2b8fA1 GLU 23 HB2 0.01 0.04 -0.13 -0.04 2.09 1.96 2b8fA1 GLU 23 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2b8fA1 GLU 23 HG2 0.01 0.18 -0.10 -0.04 2.34 2.38 2b8fA1 GLU 23 HG3 0.01 -0.07 0.09 -0.04 2.34 2.32 2b8fA1 LYS 24 H 0.01 0.07 -0.01 -0.55 8.42 7.93 2b8fA1 LYS 24 HA 0.01 0.13 0.05 -0.75 4.32 3.75 2b8fA1 LYS 24 HB2 0.00 -0.14 0.05 -0.04 1.87 1.74 2b8fA1 LYS 24 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 2b8fA1 LYS 24 HG2 0.00 0.01 -0.22 -0.04 1.46 1.22 2b8fA1 LYS 24 HG3 0.00 0.18 -0.28 -0.04 1.46 1.32 2b8fA1 LYS 24 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 2b8fA1 LYS 24 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2b8fA1 LYS 24 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2b8fA1 LYS 24 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2b8fA1 GLY 25 H 0.01 0.66 0.22 -0.55 8.43 8.76 2b8fA1 GLY 25 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 2b8fA1 GLY 25 HA3 0.01 0.09 0.47 -0.51 4.01 4.07 2b8fA1 GLN 26 H 0.01 0.52 -0.22 -0.55 8.47 8.24 2b8fA1 GLN 26 HA 0.02 0.05 0.59 -0.75 4.36 4.26 2b8fA1 GLN 26 HB2 0.01 -0.01 0.13 -0.04 2.15 2.25 2b8fA1 GLN 26 HB3 0.02 -0.09 0.12 -0.04 2.02 2.03 2b8fA1 GLN 26 HG2 0.03 0.08 0.11 -0.04 2.40 2.57 2b8fA1 GLN 26 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 2b8fA1 GLN 26 HE21 0.05 0.56 0.08 -0.04 6.97 7.62 2b8fA1 GLN 26 HE22 0.04 -0.01 0.07 -0.04 7.69 7.75 2b8fA1 GLU 27 H 0.03 0.10 0.18 -0.55 8.60 8.37 2b8fA1 GLU 27 HA 0.06 0.16 0.65 -0.75 4.29 4.41 2b8fA1 GLU 27 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 2b8fA1 GLU 27 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 2b8fA1 GLU 27 HG2 0.27 -0.04 -0.08 -0.04 2.34 2.45 2b8fA1 GLU 27 HG3 0.11 0.03 0.13 -0.04 2.34 2.56 2b8fA1 VAL 28 H 0.10 0.53 0.39 -0.55 8.24 8.71 2b8fA1 VAL 28 HA 0.12 0.14 0.72 -0.75 4.13 4.36 2b8fA1 VAL 28 HB 0.01 -0.02 -0.22 -0.04 2.12 1.85 2b8fA1 VAL 28 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2b8fA1 VAL 28 HG23 0.03 0.05 -0.40 -0.04 0.95 0.59 2b8fA1 ALA 29 H 0.05 0.35 0.35 -0.55 8.40 8.61 2b8fA1 ALA 29 HA -0.53 0.08 0.53 -0.75 4.34 3.67 2b8fA1 ALA 29 HB3 -0.08 0.04 -0.01 -0.04 1.41 1.32 2b8fA1 ILE 30 H 0.03 0.70 0.31 -0.55 8.25 8.74 2b8fA1 ILE 30 HA 0.07 0.17 0.81 -0.75 4.18 4.47 2b8fA1 ILE 30 HB 0.49 -0.07 0.00 -0.04 1.89 2.28 2b8fA1 ILE 30 HG12 0.14 0.02 -0.07 -0.04 1.49 1.54 2b8fA1 ILE 30 HG13 0.42 -0.07 -0.58 -0.04 1.21 0.94 2b8fA1 ILE 30 HG23 -0.14 0.01 -0.21 -0.04 0.93 0.55 2b8fA1 ILE 30 HD13 0.32 0.01 -0.14 -0.04 0.88 1.03 2b8fA1 LEU 31 H 0.01 0.79 0.30 -0.55 8.37 8.92 2b8fA1 LEU 31 HA 0.06 0.07 0.89 -0.75 4.35 4.61 2b8fA1 LEU 31 HB2 -0.01 -0.04 -0.20 -0.04 1.64 1.35 2b8fA1 LEU 31 HB3 -0.02 0.11 0.04 -0.04 1.64 1.73 2b8fA1 LEU 31 HG -0.04 -0.06 -0.23 -0.04 1.64 1.27 2b8fA1 LEU 31 HD13 -0.04 0.02 -0.47 -0.04 0.93 0.40 2b8fA1 LEU 31 HD23 -0.04 0.03 -0.30 -0.04 0.89 0.54 2b8fA1 GLU 32 H 0.08 0.73 0.47 -0.55 8.60 9.32 2b8fA1 GLU 32 HA -0.08 0.30 1.10 -0.75 4.29 4.86 2b8fA1 GLU 32 HB2 0.18 -0.05 0.16 -0.04 2.09 2.34 2b8fA1 GLU 32 HB3 0.14 -0.01 0.28 -0.04 1.99 2.36 2b8fA1 GLU 32 HG2 0.03 -0.06 -0.10 -0.04 2.34 2.17 2b8fA1 GLU 32 HG3 -0.02 0.10 0.03 -0.04 2.34 2.40 2b8fA1 SER 33 H -0.04 0.71 0.33 -0.55 8.46 8.91 2b8fA1 SER 33 HA -0.00 0.02 0.41 -0.75 4.49 4.16 2b8fA1 SER 33 HB2 -0.03 0.08 0.01 -0.04 3.95 3.97 2b8fA1 SER 33 HB3 -0.03 -0.00 -0.11 -0.04 3.93 3.74 2b8fA1 MET 34 H -0.01 0.18 0.14 -0.55 8.47 8.24 2b8fA1 MET 34 HA -0.01 0.05 0.33 -0.75 4.52 4.13 2b8fA1 MET 34 HB2 -0.03 0.14 -0.08 -0.04 2.15 2.14 2b8fA1 MET 34 HB3 -0.02 0.03 0.14 -0.04 2.03 2.15 2b8fA1 MET 34 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 2b8fA1 MET 34 HG3 -0.02 -0.07 -0.19 -0.04 2.56 2.24 2b8fA1 MET 34 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.91 2b8fA1 LYS 35 H -0.01 -0.02 -0.33 -0.55 8.42 7.51 2b8fA1 LYS 35 HA -0.01 -0.02 0.21 -0.75 4.32 3.75 2b8fA1 LYS 35 HB2 -0.01 0.13 0.07 -0.04 1.87 2.02 2b8fA1 LYS 35 HB3 -0.01 0.00 0.18 -0.04 1.79 1.92 2b8fA1 LYS 35 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 2b8fA1 LYS 35 HG3 0.00 -0.08 -0.14 -0.04 1.46 1.20 2b8fA1 LYS 35 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 2b8fA1 LYS 35 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2b8fA1 LYS 35 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2b8fA1 LYS 35 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2b8fA1 MET 36 H -0.05 0.43 -0.17 -0.55 8.47 8.13 2b8fA1 MET 36 HA -0.09 0.10 0.60 -0.75 4.52 4.38 2b8fA1 MET 36 HB2 -0.06 0.04 -0.07 -0.04 2.15 2.02 2b8fA1 MET 36 HB3 -0.09 -0.02 0.10 -0.04 2.03 1.98 2b8fA1 MET 36 HG2 -0.05 0.04 0.05 -0.04 2.63 2.63 2b8fA1 MET 36 HG3 -0.04 0.18 -0.29 -0.04 2.56 2.37 2b8fA1 MET 36 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.04 2b8fA1 GLU 37 H -0.18 0.29 0.21 -0.55 8.60 8.37 2b8fA1 GLU 37 HA -0.23 0.26 0.94 -0.75 4.29 4.51 2b8fA1 GLU 37 HB2 -0.51 -0.00 0.06 -0.04 2.09 1.60 2b8fA1 GLU 37 HB3 -0.65 -0.03 -0.02 -0.04 1.99 1.25 2b8fA1 GLU 37 HG2 -1.80 -0.01 -0.07 -0.04 2.34 0.43 2b8fA1 GLU 37 HG3 -0.63 0.03 -0.05 -0.04 2.34 1.65 2b8fA1 ILE 38 H -0.12 0.66 0.32 -0.55 8.25 8.56 2b8fA1 ILE 38 HA -0.08 0.18 0.87 -0.75 4.18 4.41 2b8fA1 ILE 38 HB -0.05 -0.05 0.04 -0.04 1.89 1.80 2b8fA1 ILE 38 HG12 -0.04 -0.00 -0.12 -0.04 1.49 1.28 2b8fA1 ILE 38 HG13 -0.07 0.09 -0.37 -0.04 1.21 0.81 2b8fA1 ILE 38 HG23 -0.03 0.05 -0.01 -0.04 0.93 0.89 2b8fA1 ILE 38 HD13 -0.06 0.00 -0.24 -0.04 0.88 0.54 2b8fA1 PRO 39 HA 0.03 0.08 0.66 -0.51 4.44 4.70 2b8fA1 PRO 39 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 2b8fA1 PRO 39 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2b8fA1 PRO 39 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2b8fA1 PRO 39 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2b8fA1 PRO 39 HD2 -0.03 0.10 0.25 -0.04 3.68 3.95 2b8fA1 PRO 39 HD3 -0.05 0.15 0.16 -0.04 3.65 3.88 2b8fA1 ILE 40 H 0.05 0.61 0.37 -0.55 8.25 8.73 2b8fA1 ILE 40 HA 0.01 0.15 0.76 -0.75 4.18 4.34 2b8fA1 ILE 40 HB 0.01 -0.11 -0.08 -0.04 1.89 1.67 2b8fA1 ILE 40 HG12 0.01 -0.00 -0.46 -0.04 1.49 0.99 2b8fA1 ILE 40 HG13 -0.01 -0.02 -0.28 -0.04 1.21 0.86 2b8fA1 ILE 40 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 2b8fA1 ILE 40 HD13 -0.01 0.04 -0.09 -0.04 0.88 0.77 2b8fA1 VAL 41 H 0.01 0.24 0.09 -0.55 8.24 8.03 2b8fA1 VAL 41 HA 0.03 0.23 0.87 -0.75 4.13 4.50 2b8fA1 VAL 41 HB 0.01 0.05 -0.23 -0.04 2.12 1.92 2b8fA1 VAL 41 HG13 0.02 -0.01 -0.35 -0.04 0.97 0.59 2b8fA1 VAL 41 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 2b8fA1 ALA 42 H 0.02 0.73 0.12 -0.55 8.40 8.72 2b8fA1 ALA 42 HA 0.01 -0.00 0.33 -0.75 4.34 3.93 2b8fA1 ALA 42 HB3 0.01 0.07 -0.04 -0.04 1.41 1.42 2b8fA1 ASP 43 H 0.00 0.15 0.21 -0.55 8.40 8.21 2b8fA1 ASP 43 HA 0.00 0.08 0.44 -0.75 4.63 4.39 2b8fA1 ASP 43 HB2 0.00 -0.00 0.18 -0.04 2.71 2.84 2b8fA1 ASP 43 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 2b8fA1 ARG 44 H 0.01 0.15 -0.30 -0.55 8.46 7.76 2b8fA1 ARG 44 HA 0.00 0.07 0.59 -0.75 4.34 4.25 2b8fA1 ARG 44 HB2 0.00 0.04 0.03 -0.04 1.90 1.94 2b8fA1 ARG 44 HB3 0.00 0.11 -0.19 -0.04 1.80 1.68 2b8fA1 ARG 44 HG2 0.00 -0.09 -0.19 -0.04 1.67 1.35 2b8fA1 ARG 44 HG3 0.00 0.00 -0.33 -0.04 1.67 1.31 2b8fA1 ARG 44 HD2 0.00 -0.04 -0.17 -0.04 3.22 2.97 2b8fA1 ARG 44 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 2b8fA1 SER 45 H 0.00 0.14 0.11 -0.55 8.46 8.17 2b8fA1 SER 45 HA 0.01 0.07 0.33 -0.75 4.49 4.15 2b8fA1 SER 45 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2b8fA1 SER 45 HB3 0.01 0.15 0.22 -0.04 3.93 4.27 2b8fA1 GLY 46 H 0.01 0.61 0.24 -0.55 8.43 8.74 2b8fA1 GLY 46 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 2b8fA1 GLY 46 HA3 0.00 0.09 0.51 -0.51 4.01 4.11 2b8fA1 ILE 47 H 0.00 0.12 0.10 -0.55 8.25 7.92 2b8fA1 ILE 47 HA 0.01 0.27 0.93 -0.75 4.18 4.64 2b8fA1 ILE 47 HB 0.00 -0.14 0.10 -0.04 1.89 1.82 2b8fA1 ILE 47 HG12 0.00 -0.09 0.04 -0.04 1.49 1.41 2b8fA1 ILE 47 HG13 0.00 0.04 0.03 -0.04 1.21 1.24 2b8fA1 ILE 47 HG23 0.00 0.07 -0.11 -0.04 0.93 0.85 2b8fA1 ILE 47 HD13 0.00 0.03 -0.02 -0.04 0.88 0.85 2b8fA1 VAL 48 H 0.01 0.83 0.20 -0.55 8.24 8.73 2b8fA1 VAL 48 HA 0.01 0.11 0.66 -0.75 4.13 4.15 2b8fA1 VAL 48 HB 0.01 0.03 0.19 -0.04 2.12 2.30 2b8fA1 VAL 48 HG13 0.00 -0.03 -0.30 -0.04 0.97 0.61 2b8fA1 VAL 48 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 2b8fA1 LYS 49 H 0.00 0.55 0.43 -0.55 8.42 8.85 2b8fA1 LYS 49 HA 0.00 0.10 0.58 -0.75 4.32 4.25 2b8fA1 LYS 49 HB2 0.00 -0.07 -0.46 -0.04 1.87 1.31 2b8fA1 LYS 49 HB3 0.00 -0.04 -0.38 -0.04 1.79 1.33 2b8fA1 LYS 49 HG2 0.00 0.01 -0.24 -0.04 1.46 1.18 2b8fA1 LYS 49 HG3 0.00 0.00 -0.04 -0.04 1.46 1.39 2b8fA1 LYS 49 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 2b8fA1 LYS 49 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 2b8fA1 LYS 49 HE2 0.00 -0.00 -0.05 -0.04 2.99 2.90 2b8fA1 LYS 49 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2b8fA1 GLU 50 H 0.00 0.40 0.15 -0.55 8.60 8.61 2b8fA1 GLU 50 HA 0.00 0.11 0.52 -0.75 4.29 4.16 2b8fA1 GLU 50 HB2 0.00 0.12 -0.29 -0.04 2.09 1.88 2b8fA1 GLU 50 HB3 0.00 -0.06 -0.15 -0.04 1.99 1.74 2b8fA1 GLU 50 HG2 0.00 0.10 -0.14 -0.04 2.34 2.26 2b8fA1 GLU 50 HG3 0.00 -0.00 0.11 -0.04 2.34 2.41 2b8fA1 VAL 51 H -0.00 0.29 0.15 -0.55 8.24 8.14 2b8fA1 VAL 51 HA -0.00 0.09 1.00 -0.75 4.13 4.47 2b8fA1 VAL 51 HB -0.00 0.05 0.10 -0.04 2.12 2.22 2b8fA1 VAL 51 HG13 -0.01 0.01 0.02 -0.04 0.97 0.94 2b8fA1 VAL 51 HG23 -0.00 -0.00 -0.36 -0.04 0.95 0.55 2b8fA1 LYS 52 H -0.00 0.67 0.24 -0.55 8.42 8.77 2b8fA1 LYS 52 HA 0.00 0.11 0.55 -0.75 4.32 4.23 2b8fA1 LYS 52 HB2 0.00 0.07 -0.40 -0.04 1.87 1.50 2b8fA1 LYS 52 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 2b8fA1 LYS 52 HG2 0.00 -0.11 -0.35 -0.04 1.46 0.96 2b8fA1 LYS 52 HG3 0.00 -0.00 -0.23 -0.04 1.46 1.19 2b8fA1 LYS 52 HD2 0.00 0.04 -0.10 -0.04 1.69 1.60 2b8fA1 LYS 52 HD3 0.00 0.01 -0.34 -0.04 1.68 1.30 2b8fA1 LYS 52 HE2 0.00 -0.07 -0.21 -0.04 2.99 2.68 2b8fA1 LYS 52 HE3 0.00 0.02 -0.13 -0.04 2.99 2.85 2b8fA1 LYS 53 H -0.01 0.12 -0.04 -0.55 8.42 7.94 2b8fA1 LYS 53 HA 0.00 0.16 0.77 -0.75 4.32 4.51 2b8fA1 LYS 53 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 2b8fA1 LYS 53 HB3 -0.01 -0.02 0.09 -0.04 1.79 1.81 2b8fA1 LYS 53 HG2 -0.00 0.01 -0.33 -0.04 1.46 1.10 2b8fA1 LYS 53 HG3 -0.01 -0.05 -0.01 -0.04 1.46 1.35 2b8fA1 LYS 53 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 2b8fA1 LYS 53 HD3 0.02 0.09 0.12 -0.04 1.68 1.86 2b8fA1 LYS 53 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2b8fA1 LYS 53 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.85 2b8fA1 LYS 54 H -0.00 0.27 0.19 -0.55 8.42 8.32 2b8fA1 LYS 54 HA -0.02 0.12 0.66 -0.75 4.32 4.33 2b8fA1 LYS 54 HB2 -0.02 -0.02 0.12 -0.04 1.87 1.91 2b8fA1 LYS 54 HB3 -0.01 0.07 -0.17 -0.04 1.79 1.64 2b8fA1 LYS 54 HG2 0.00 -0.08 -0.04 -0.04 1.46 1.30 2b8fA1 LYS 54 HG3 -0.01 0.17 -0.23 -0.04 1.46 1.35 2b8fA1 LYS 54 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2b8fA1 LYS 54 HD3 -0.00 -0.00 -0.07 -0.04 1.68 1.57 2b8fA1 LYS 54 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2b8fA1 LYS 54 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2b8fA1 GLU 55 H -0.04 0.12 0.15 -0.55 8.60 8.28 2b8fA1 GLU 55 HA -0.06 0.18 0.38 -0.75 4.29 4.04 2b8fA1 GLU 55 HB2 -0.07 -0.03 0.18 -0.04 2.09 2.13 2b8fA1 GLU 55 HB3 -0.13 0.15 0.13 -0.04 1.99 2.10 2b8fA1 GLU 55 HG2 -0.12 -0.01 0.23 -0.04 2.34 2.41 2b8fA1 GLU 55 HG3 -0.07 -0.09 0.17 -0.04 2.34 2.31 2b8fA1 GLY 56 H -0.02 0.70 0.14 -0.55 8.43 8.71 2b8fA1 GLY 56 HA2 0.02 -0.05 0.16 -0.51 4.01 3.62 2b8fA1 GLY 56 HA3 -0.01 0.06 0.35 -0.51 4.01 3.90 2b8fA1 ASP 57 H 0.01 0.40 -0.27 -0.55 8.40 7.99 2b8fA1 ASP 57 HA 0.06 0.08 0.53 -0.75 4.63 4.55 2b8fA1 ASP 57 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 2b8fA1 ASP 57 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 2b8fA1 PHE 58 H 0.19 0.10 0.22 -0.55 8.34 8.31 2b8fA1 PHE 58 HA 0.02 0.15 0.77 -0.75 4.62 4.80 2b8fA1 PHE 58 HB2 0.01 0.00 0.18 -0.04 3.15 3.31 2b8fA1 PHE 58 HB3 0.01 -0.03 0.15 -0.04 3.06 3.14 2b8fA1 PHE 58 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.16 2b8fA1 PHE 58 HE2 0.01 -0.05 -0.03 -0.04 7.38 7.27 2b8fA1 PHE 58 HZ 0.01 -0.05 0.01 -0.04 7.32 7.24 2b8fA1 VAL 59 H -0.82 0.56 0.38 -0.55 8.24 7.82 2b8fA1 VAL 59 HA -0.19 0.13 0.64 -0.75 4.13 3.96 2b8fA1 VAL 59 HB -0.13 -0.02 0.00 -0.04 2.12 1.93 2b8fA1 VAL 59 HG13 -0.05 0.03 -0.24 -0.04 0.97 0.66 2b8fA1 VAL 59 HG23 -0.13 -0.02 -0.32 -0.04 0.95 0.44 2b8fA1 ASN 60 H -0.14 0.23 0.14 -0.55 8.53 8.21 2b8fA1 ASN 60 HA -0.19 0.10 0.59 -0.75 4.76 4.51 2b8fA1 ASN 60 HB2 -0.05 0.00 -0.31 -0.04 2.88 2.49 2b8fA1 ASN 60 HB3 -0.00 0.11 -0.17 -0.04 2.79 2.69 2b8fA1 ASN 60 HD21 -0.19 0.14 0.08 -0.04 7.03 7.01 2b8fA1 ASN 60 HD22 0.10 -0.02 0.07 -0.04 7.74 7.86 2b8fA1 GLU 61 H -0.03 0.13 -0.12 -0.55 8.60 8.03 2b8fA1 GLU 61 HA -0.03 0.00 0.13 -0.75 4.29 3.64 2b8fA1 GLU 61 HB2 -0.02 -0.04 -0.14 -0.04 2.09 1.84 2b8fA1 GLU 61 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.98 2b8fA1 GLU 61 HG2 -0.01 0.02 -0.23 -0.04 2.34 2.08 2b8fA1 GLU 61 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.27 2b8fA1 GLY 62 H -0.02 0.69 0.28 -0.55 8.43 8.84 2b8fA1 GLY 62 HA2 -0.01 0.02 0.26 -0.51 4.01 3.77 2b8fA1 GLY 62 HA3 -0.00 0.07 0.44 -0.51 4.01 4.01 2b8fA1 ASP 63 H -0.02 0.43 -0.38 -0.55 8.40 7.88 2b8fA1 ASP 63 HA 0.01 0.08 0.53 -0.75 4.63 4.49 2b8fA1 ASP 63 HB2 -0.01 -0.02 -0.06 -0.04 2.71 2.59 2b8fA1 ASP 63 HB3 -0.04 -0.15 0.17 -0.04 2.70 2.64 2b8fA1 VAL 64 H 0.01 0.13 0.16 -0.55 8.24 7.98 2b8fA1 VAL 64 HA -0.00 0.05 0.31 -0.75 4.13 3.73 2b8fA1 VAL 64 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2b8fA1 VAL 64 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2b8fA1 VAL 64 HG23 0.00 0.02 0.03 -0.04 0.95 0.96 2b8fA1 LEU 65 H -0.01 0.65 0.53 -0.55 8.37 9.00 2b8fA1 LEU 65 HA -0.01 0.12 0.73 -0.75 4.35 4.44 2b8fA1 LEU 65 HB2 -0.02 -0.02 -0.13 -0.04 1.64 1.43 2b8fA1 LEU 65 HB3 -0.01 0.07 -0.19 -0.04 1.64 1.47 2b8fA1 LEU 65 HG -0.01 -0.01 -0.38 -0.04 1.64 1.19 2b8fA1 LEU 65 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2b8fA1 LEU 65 HD23 -0.01 -0.01 -0.27 -0.04 0.89 0.56 2b8fA1 LEU 66 H -0.00 0.49 0.34 -0.55 8.37 8.64 2b8fA1 LEU 66 HA -0.00 0.02 0.76 -0.75 4.35 4.37 2b8fA1 LEU 66 HB2 0.00 0.16 0.18 -0.04 1.64 1.94 2b8fA1 LEU 66 HB3 -0.00 0.03 -0.20 -0.04 1.64 1.43 2b8fA1 LEU 66 HG -0.00 -0.08 -0.14 -0.04 1.64 1.37 2b8fA1 LEU 66 HD13 0.00 0.01 -0.37 -0.04 0.93 0.53 2b8fA1 LEU 66 HD23 0.00 0.00 -0.18 -0.04 0.89 0.67 2b8fA1 GLU 67 H 0.00 0.70 0.38 -0.55 8.60 9.14 2b8fA1 GLU 67 HA 0.00 0.18 0.84 -0.75 4.29 4.57 2b8fA1 GLU 67 HB2 0.00 0.04 -0.14 -0.04 2.09 1.95 2b8fA1 GLU 67 HB3 0.00 -0.06 0.02 -0.04 1.99 1.92 2b8fA1 GLU 67 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 2b8fA1 GLU 67 HG3 0.00 0.08 0.13 -0.04 2.34 2.51 2b8fA1 LEU 68 H 0.00 0.28 0.26 -0.55 8.37 8.37 2b8fA1 LEU 68 HA 0.00 0.15 1.07 -0.75 4.35 4.82 2b8fA1 LEU 68 HB2 0.00 -0.05 -0.02 -0.04 1.64 1.54 2b8fA1 LEU 68 HB3 0.00 0.03 0.02 -0.04 1.64 1.65 2b8fA1 LEU 68 HG 0.00 -0.07 -0.40 -0.04 1.64 1.14 2b8fA1 LEU 68 HD13 0.00 0.05 -0.33 -0.04 0.93 0.62 2b8fA1 LEU 68 HD23 0.01 0.00 -0.42 -0.04 0.89 0.44 2b8fA1 SER 69 H 0.00 0.72 0.18 -0.55 8.46 8.82 2b8fA1 SER 69 HA 0.00 0.18 0.80 -0.75 4.49 4.71 2b8fA1 SER 69 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 2b8fA1 SER 69 HB3 0.00 0.04 0.18 -0.04 3.93 4.12 2b8fA1 ASN 70 H 0.00 -0.03 -0.63 -0.55 8.53 7.33 2b8fA1 ASN 70 HA 0.00 0.12 0.43 -0.75 4.76 4.56 2b8fA1 ASN 70 HB2 0.00 0.04 -0.03 -0.04 2.88 2.84 2b8fA1 ASN 70 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 2b8fA1 ASN 70 HD21 0.00 0.03 0.15 -0.04 7.03 7.17 2b8fA1 ASN 70 HD22 0.00 0.01 0.08 -0.04 7.74 7.80 2b8fA1 SER 71 H 0.00 0.14 -0.06 -0.55 8.46 8.00 2b8fA1 SER 71 HA 0.00 0.20 0.47 -0.75 4.49 4.42 2b8fA1 SER 71 HB2 0.00 0.17 0.23 -0.04 3.95 4.32 2b8fA1 SER 71 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2b8fA1 THR 72 H 0.00 0.34 -0.65 -0.55 8.28 7.42 2b8fA1 THR 72 HA 0.00 0.11 -0.07 -0.75 4.39 3.68 2b8fA1 THR 72 HB 0.00 0.05 0.08 -0.04 4.32 4.41 2b8fA1 THR 72 HG23 0.00 0.04 0.00 -0.04 1.22 1.23 2b8fA1 GLN 73 H 0.00 0.07 -0.05 -0.55 8.47 7.95 2b8fA1 GLN 73 HA 0.00 0.11 0.04 -0.75 4.36 3.76 2b8fA1 GLN 73 HB2 0.00 -0.07 -0.15 -0.04 2.15 1.89 2b8fA1 GLN 73 HB3 0.00 0.08 -0.08 -0.04 2.02 1.99 2b8fA1 GLN 73 HG2 0.00 0.10 -0.17 -0.04 2.40 2.30 2b8fA1 GLN 73 HG3 0.00 -0.17 -0.39 -0.04 2.39 1.78 2b8fA1 GLN 73 HE21 0.00 0.03 -0.05 -0.04 6.97 6.92 2b8fA1 GLN 73 HE22 0.00 0.02 -0.02 -0.04 7.69 7.64