============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 61 0.900 -2.169 -1.900 -6.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb6A18 MET 1 HA -0.00 -0.12 0.23 -0.75 4.52 3.87 1sb6A18 MET 1 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 1sb6A18 MET 1 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.05 1sb6A18 MET 1 HG2 -0.00 -0.02 0.05 -0.04 2.63 2.62 1sb6A18 MET 1 HG3 -0.00 -0.00 0.06 -0.04 2.56 2.58 1sb6A18 MET 1 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.07 1sb6A18 THR 2 H -0.00 0.02 0.11 -0.55 8.28 7.86 1sb6A18 THR 2 HA -0.00 -0.05 0.45 -0.75 4.39 4.03 1sb6A18 THR 2 HB -0.00 -0.01 0.04 -0.04 4.32 4.31 1sb6A18 THR 2 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.03 1sb6A18 ILE 3 H -0.01 0.59 0.30 -0.55 8.25 8.59 1sb6A18 ILE 3 HA -0.01 0.21 0.71 -0.75 4.18 4.33 1sb6A18 ILE 3 HB -0.01 -0.09 0.12 -0.04 1.89 1.87 1sb6A18 ILE 3 HG12 -0.01 -0.00 -0.05 -0.04 1.49 1.39 1sb6A18 ILE 3 HG13 -0.01 -0.20 -0.05 -0.04 1.21 0.92 1sb6A18 ILE 3 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 1sb6A18 ILE 3 HD13 -0.00 0.09 -0.10 -0.04 0.88 0.83 1sb6A18 GLN 4 H -0.01 0.28 0.11 -0.55 8.47 8.30 1sb6A18 GLN 4 HA -0.01 0.20 1.16 -0.75 4.36 4.95 1sb6A18 GLN 4 HB2 -0.00 0.00 -0.01 -0.04 2.15 2.10 1sb6A18 GLN 4 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1sb6A18 GLN 4 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.31 1sb6A18 GLN 4 HG3 -0.01 0.01 0.01 -0.04 2.39 2.37 1sb6A18 GLN 4 HE21 -0.00 0.00 -0.07 -0.04 6.97 6.86 1sb6A18 GLN 4 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 1sb6A18 LEU 5 H -0.01 0.72 0.36 -0.55 8.37 8.89 1sb6A18 LEU 5 HA -0.01 0.20 0.82 -0.75 4.35 4.61 1sb6A18 LEU 5 HB2 -0.02 -0.07 -0.06 -0.04 1.64 1.45 1sb6A18 LEU 5 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 1sb6A18 LEU 5 HG -0.02 -0.01 -0.12 -0.04 1.64 1.44 1sb6A18 LEU 5 HD13 -0.01 0.07 -0.07 -0.04 0.93 0.88 1sb6A18 LEU 5 HD23 -0.02 -0.04 -0.37 -0.04 0.89 0.43 1sb6A18 THR 6 H -0.01 0.08 0.19 -0.55 8.28 7.99 1sb6A18 THR 6 HA -0.00 0.21 1.01 -0.75 4.39 4.86 1sb6A18 THR 6 HB 0.00 -0.14 0.22 -0.04 4.32 4.36 1sb6A18 THR 6 HG23 0.00 0.05 -0.03 -0.04 1.22 1.20 1sb6A18 VAL 7 H 0.00 0.69 0.08 -0.55 8.24 8.46 1sb6A18 VAL 7 HA 0.02 0.12 0.78 -0.75 4.13 4.30 1sb6A18 VAL 7 HB -0.02 -0.00 -0.16 -0.04 2.12 1.90 1sb6A18 VAL 7 HG13 0.01 0.00 -0.21 -0.04 0.97 0.73 1sb6A18 VAL 7 HG23 0.08 -0.03 -0.06 -0.04 0.95 0.90 1sb6A18 PRO 8 HA 0.02 0.12 0.35 -0.51 4.44 4.42 1sb6A18 PRO 8 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 1sb6A18 PRO 8 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1sb6A18 PRO 8 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1sb6A18 PRO 8 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 1sb6A18 PRO 8 HD2 0.03 0.09 0.11 -0.04 3.68 3.87 1sb6A18 PRO 8 HD3 0.01 0.09 -0.16 -0.04 3.65 3.56 1sb6A18 THR 9 H 0.04 0.01 -0.19 -0.55 8.28 7.59 1sb6A18 THR 9 HA 0.01 0.19 0.48 -0.75 4.39 4.32 1sb6A18 THR 9 HB 0.03 -0.04 0.10 -0.04 4.32 4.36 1sb6A18 THR 9 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 1sb6A18 ILE 10 H 0.09 -0.11 -0.15 -0.55 8.25 7.54 1sb6A18 ILE 10 HA 0.13 -0.17 0.24 -0.75 4.18 3.64 1sb6A18 ILE 10 HB 0.04 0.22 -0.30 -0.04 1.89 1.80 1sb6A18 ILE 10 HG12 0.06 -0.39 0.16 -0.04 1.49 1.28 1sb6A18 ILE 10 HG13 0.06 0.02 0.03 -0.04 1.21 1.28 1sb6A18 ILE 10 HG23 0.02 0.04 0.03 -0.04 0.93 0.97 1sb6A18 ILE 10 HD13 0.02 0.06 0.06 -0.04 0.88 0.98 1sb6A18 ALA 11 H 0.04 -0.06 0.05 -0.55 8.40 7.89 1sb6A18 ALA 11 HA 0.00 -0.04 -0.23 -0.75 4.34 3.31 1sb6A18 ALA 11 HB3 -0.01 0.09 -0.09 -0.04 1.41 1.36 1sb6A18 CYS 12 H -0.15 -0.16 -0.72 -0.55 8.50 6.92 1sb6A18 CYS 12 HA -0.15 0.23 0.23 -0.75 4.58 4.15 1sb6A18 CYS 12 HB2 -0.36 0.03 -0.13 -0.04 2.97 2.48 1sb6A18 CYS 12 HB3 -1.16 -0.27 -0.10 -0.04 2.97 1.40 1sb6A18 GLU 13 H -0.21 -0.15 -0.10 -0.55 8.60 7.60 1sb6A18 GLU 13 HA -0.06 0.27 0.58 -0.75 4.29 4.33 1sb6A18 GLU 13 HB2 0.00 -0.01 0.03 -0.04 2.09 2.08 1sb6A18 GLU 13 HB3 0.03 -0.17 0.04 -0.04 1.99 1.85 1sb6A18 GLU 13 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.23 1sb6A18 GLU 13 HG3 0.00 0.07 -0.01 -0.04 2.34 2.36 1sb6A18 ALA 14 H -0.02 -0.28 -0.26 -0.55 8.40 7.30 1sb6A18 ALA 14 HA -0.01 0.22 0.36 -0.75 4.34 4.15 1sb6A18 ALA 14 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 1sb6A18 CYS 15 H 0.04 0.22 0.15 -0.55 8.50 8.36 1sb6A18 CYS 15 HA 0.04 0.06 0.59 -0.75 4.58 4.52 1sb6A18 CYS 15 HB2 0.02 0.34 -0.08 -0.04 2.97 3.20 1sb6A18 CYS 15 HB3 0.03 -0.03 -0.10 -0.04 2.97 2.83 1sb6A18 ALA 16 H 0.07 0.26 0.18 -0.55 8.40 8.37 1sb6A18 ALA 16 HA 0.12 0.07 0.45 -0.75 4.34 4.24 1sb6A18 ALA 16 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1sb6A18 GLU 17 H 0.03 0.12 -0.27 -0.55 8.60 7.94 1sb6A18 GLU 17 HA 0.00 0.03 0.33 -0.75 4.29 3.90 1sb6A18 GLU 17 HB2 0.02 -0.02 0.03 -0.04 2.09 2.07 1sb6A18 GLU 17 HB3 0.01 0.11 -0.09 -0.04 1.99 1.98 1sb6A18 GLU 17 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 1sb6A18 GLU 17 HG3 0.01 0.07 0.01 -0.04 2.34 2.39 1sb6A18 ALA 18 H 0.06 0.46 -0.47 -0.55 8.40 7.89 1sb6A18 ALA 18 HA 0.03 0.08 0.37 -0.75 4.34 4.07 1sb6A18 ALA 18 HB3 0.10 -0.00 0.08 -0.04 1.41 1.54 1sb6A18 VAL 19 H 0.00 0.48 -0.13 -0.55 8.24 8.04 1sb6A18 VAL 19 HA -0.01 0.10 0.31 -0.75 4.13 3.77 1sb6A18 VAL 19 HB -0.23 -0.02 0.09 -0.04 2.12 1.92 1sb6A18 VAL 19 HG13 -0.10 0.01 -0.11 -0.04 0.97 0.73 1sb6A18 VAL 19 HG23 -0.08 0.00 -0.07 -0.04 0.95 0.76 1sb6A18 THR 20 H -0.02 0.19 -0.22 -0.55 8.28 7.68 1sb6A18 THR 20 HA -0.02 -0.01 0.34 -0.75 4.39 3.95 1sb6A18 THR 20 HB -0.00 0.09 0.17 -0.04 4.32 4.54 1sb6A18 THR 20 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 1sb6A18 LYS 21 H 0.00 0.66 -0.12 -0.55 8.42 8.41 1sb6A18 LYS 21 HA 0.00 0.03 0.24 -0.75 4.32 3.84 1sb6A18 LYS 21 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 1sb6A18 LYS 21 HB3 0.01 0.01 -0.01 -0.04 1.79 1.75 1sb6A18 LYS 21 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1sb6A18 LYS 21 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 1sb6A18 LYS 21 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 1sb6A18 LYS 21 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 1sb6A18 LYS 21 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1sb6A18 LYS 21 HE3 0.00 -0.06 -0.08 -0.04 2.99 2.82 1sb6A18 ALA 22 H 0.01 0.49 -0.23 -0.55 8.40 8.12 1sb6A18 ALA 22 HA 0.01 0.05 0.37 -0.75 4.34 4.01 1sb6A18 ALA 22 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1sb6A18 VAL 23 H -0.01 0.77 0.00 -0.55 8.24 8.45 1sb6A18 VAL 23 HA -0.01 -0.04 0.33 -0.75 4.13 3.66 1sb6A18 VAL 23 HB -0.01 0.13 0.11 -0.04 2.12 2.31 1sb6A18 VAL 23 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1sb6A18 VAL 23 HG23 -0.02 -0.03 -0.04 -0.04 0.95 0.81 1sb6A18 GLN 24 H -0.00 0.70 -0.21 -0.55 8.47 8.40 1sb6A18 GLN 24 HA -0.00 0.05 -0.01 -0.75 4.36 3.64 1sb6A18 GLN 24 HB2 -0.00 0.14 -0.00 -0.04 2.15 2.25 1sb6A18 GLN 24 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.92 1sb6A18 GLN 24 HG2 -0.01 -0.11 -0.01 -0.04 2.40 2.23 1sb6A18 GLN 24 HG3 -0.00 -0.11 -0.13 -0.04 2.39 2.11 1sb6A18 GLN 24 HE21 -0.01 -0.20 -0.17 -0.04 6.97 6.55 1sb6A18 GLN 24 HE22 -0.00 0.57 0.00 -0.04 7.69 8.22 1sb6A18 ASN 25 H -0.00 0.49 -0.65 -0.55 8.53 7.82 1sb6A18 ASN 25 HA 0.00 0.03 0.51 -0.75 4.76 4.55 1sb6A18 ASN 25 HB2 0.00 0.04 0.15 -0.04 2.88 3.03 1sb6A18 ASN 25 HB3 0.00 -0.08 0.01 -0.04 2.79 2.68 1sb6A18 ASN 25 HD21 0.00 0.02 0.13 -0.04 7.03 7.14 1sb6A18 ASN 25 HD22 0.00 -0.09 -0.00 -0.04 7.74 7.61 1sb6A18 GLU 26 H -0.00 0.29 -0.07 -0.55 8.60 8.28 1sb6A18 GLU 26 HA -0.00 0.09 0.62 -0.75 4.29 4.24 1sb6A18 GLU 26 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.20 1sb6A18 GLU 26 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 1sb6A18 GLU 26 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.30 1sb6A18 GLU 26 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1sb6A18 ASP 27 H -0.00 0.66 0.06 -0.55 8.40 8.57 1sb6A18 ASP 27 HA -0.00 0.07 0.33 -0.75 4.63 4.27 1sb6A18 ASP 27 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.66 1sb6A18 ASP 27 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 1sb6A18 ALA 28 H -0.00 0.61 -0.10 -0.55 8.40 8.37 1sb6A18 ALA 28 HA -0.00 0.15 0.35 -0.75 4.34 4.09 1sb6A18 ALA 28 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1sb6A18 GLN 29 H -0.00 -0.02 -0.49 -0.55 8.47 7.41 1sb6A18 GLN 29 HA -0.00 0.19 0.66 -0.75 4.36 4.46 1sb6A18 GLN 29 HB2 -0.00 0.01 0.15 -0.04 2.15 2.26 1sb6A18 GLN 29 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 1sb6A18 GLN 29 HG2 -0.00 0.03 -0.00 -0.04 2.40 2.38 1sb6A18 GLN 29 HG3 -0.00 -0.06 -0.17 -0.04 2.39 2.12 1sb6A18 GLN 29 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 1sb6A18 GLN 29 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1sb6A18 ALA 30 H -0.00 0.44 -0.29 -0.55 8.40 8.01 1sb6A18 ALA 30 HA -0.00 0.16 0.91 -0.75 4.34 4.65 1sb6A18 ALA 30 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 1sb6A18 THR 31 H -0.00 0.64 0.35 -0.55 8.28 8.72 1sb6A18 THR 31 HA -0.00 0.16 0.89 -0.75 4.39 4.68 1sb6A18 THR 31 HB -0.00 -0.04 0.16 -0.04 4.32 4.40 1sb6A18 THR 31 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 1sb6A18 VAL 32 H -0.00 0.24 0.21 -0.55 8.24 8.14 1sb6A18 VAL 32 HA -0.01 0.13 0.97 -0.75 4.13 4.47 1sb6A18 VAL 32 HB -0.01 -0.05 0.01 -0.04 2.12 2.03 1sb6A18 VAL 32 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1sb6A18 VAL 32 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1sb6A18 GLN 33 H -0.01 0.70 0.28 -0.55 8.47 8.89 1sb6A18 GLN 33 HA -0.00 0.07 0.52 -0.75 4.36 4.19 1sb6A18 GLN 33 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 1sb6A18 GLN 33 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.99 1sb6A18 GLN 33 HG2 -0.00 0.14 -0.11 -0.04 2.40 2.39 1sb6A18 GLN 33 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.31 1sb6A18 GLN 33 HE21 -0.00 0.02 0.04 -0.04 6.97 7.00 1sb6A18 GLN 33 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.67 1sb6A18 VAL 34 H -0.00 0.26 0.11 -0.55 8.24 8.05 1sb6A18 VAL 34 HA -0.01 0.15 1.02 -0.75 4.13 4.54 1sb6A18 VAL 34 HB -0.01 0.00 -0.10 -0.04 2.12 1.97 1sb6A18 VAL 34 HG13 -0.00 -0.01 0.02 -0.04 0.97 0.94 1sb6A18 VAL 34 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.76 1sb6A18 ASP 35 H -0.00 0.58 0.22 -0.55 8.40 8.66 1sb6A18 ASP 35 HA 0.00 0.14 0.83 -0.75 4.63 4.85 1sb6A18 ASP 35 HB2 0.00 0.07 0.20 -0.04 2.71 2.94 1sb6A18 ASP 35 HB3 0.00 -0.08 0.09 -0.04 2.70 2.67 1sb6A18 LEU 36 H 0.00 0.31 -0.03 -0.55 8.37 8.10 1sb6A18 LEU 36 HA 0.01 0.12 0.52 -0.75 4.35 4.25 1sb6A18 LEU 36 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1sb6A18 LEU 36 HB3 0.01 0.07 0.12 -0.04 1.64 1.80 1sb6A18 LEU 36 HG 0.01 -0.03 0.07 -0.04 1.64 1.65 1sb6A18 LEU 36 HD13 0.01 -0.05 -0.08 -0.04 0.93 0.77 1sb6A18 LEU 36 HD23 0.01 0.04 0.06 -0.04 0.89 0.96 1sb6A18 THR 37 H 0.00 -0.02 -0.26 -0.55 8.28 7.45 1sb6A18 THR 37 HA 0.00 0.07 0.41 -0.75 4.39 4.13 1sb6A18 THR 37 HB 0.00 0.02 -0.14 -0.04 4.32 4.17 1sb6A18 THR 37 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 1sb6A18 SER 38 H 0.00 0.38 -0.66 -0.55 8.46 7.64 1sb6A18 SER 38 HA 0.00 0.18 0.50 -0.75 4.49 4.42 1sb6A18 SER 38 HB2 0.00 -0.12 0.11 -0.04 3.95 3.90 1sb6A18 SER 38 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 1sb6A18 LYS 39 H 0.00 0.05 0.15 -0.55 8.42 8.06 1sb6A18 LYS 39 HA 0.01 0.18 0.66 -0.75 4.32 4.42 1sb6A18 LYS 39 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 1sb6A18 LYS 39 HB3 0.01 0.21 -0.22 -0.04 1.79 1.75 1sb6A18 LYS 39 HG2 0.01 -0.08 -0.09 -0.04 1.46 1.25 1sb6A18 LYS 39 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.27 1sb6A18 LYS 39 HD2 0.01 0.08 -0.10 -0.04 1.69 1.63 1sb6A18 LYS 39 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1sb6A18 LYS 39 HE2 0.01 -0.07 -0.03 -0.04 2.99 2.85 1sb6A18 LYS 39 HE3 0.01 0.08 0.02 -0.04 2.99 3.06 1sb6A18 LYS 40 H 0.00 0.27 0.22 -0.55 8.42 8.36 1sb6A18 LYS 40 HA -0.00 0.20 1.06 -0.75 4.32 4.83 1sb6A18 LYS 40 HB2 -0.00 0.11 0.07 -0.04 1.87 2.01 1sb6A18 LYS 40 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 1sb6A18 LYS 40 HG2 -0.00 0.07 -0.01 -0.04 1.46 1.47 1sb6A18 LYS 40 HG3 0.00 -0.11 0.13 -0.04 1.46 1.44 1sb6A18 LYS 40 HD2 -0.00 -0.19 -0.18 -0.04 1.69 1.28 1sb6A18 LYS 40 HD3 -0.00 0.08 -0.38 -0.04 1.68 1.34 1sb6A18 LYS 40 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 1sb6A18 LYS 40 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 1sb6A18 VAL 41 H -0.01 0.80 0.39 -0.55 8.24 8.87 1sb6A18 VAL 41 HA -0.01 0.10 0.89 -0.75 4.13 4.36 1sb6A18 VAL 41 HB -0.02 -0.04 -0.14 -0.04 2.12 1.88 1sb6A18 VAL 41 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1sb6A18 VAL 41 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 1sb6A18 THR 42 H -0.01 0.76 0.38 -0.55 8.28 8.86 1sb6A18 THR 42 HA -0.01 0.23 1.05 -0.75 4.39 4.91 1sb6A18 THR 42 HB -0.01 0.03 0.21 -0.04 4.32 4.51 1sb6A18 THR 42 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1sb6A18 ILE 43 H -0.01 0.87 0.35 -0.55 8.25 8.91 1sb6A18 ILE 43 HA -0.01 0.15 0.99 -0.75 4.18 4.55 1sb6A18 ILE 43 HB -0.01 0.01 0.07 -0.04 1.89 1.91 1sb6A18 ILE 43 HG12 -0.02 -0.04 -0.40 -0.04 1.49 0.99 1sb6A18 ILE 43 HG13 -0.02 -0.00 -0.17 -0.04 1.21 0.98 1sb6A18 ILE 43 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1sb6A18 ILE 43 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 1sb6A18 THR 44 H -0.01 0.81 0.30 -0.55 8.28 8.83 1sb6A18 THR 44 HA -0.01 0.06 0.95 -0.75 4.39 4.64 1sb6A18 THR 44 HB -0.00 0.05 0.24 -0.04 4.32 4.57 1sb6A18 THR 44 HG23 -0.00 0.01 0.00 -0.04 1.22 1.18 1sb6A18 SER 45 H -0.01 0.38 0.20 -0.55 8.46 8.48 1sb6A18 SER 45 HA -0.00 0.24 0.55 -0.75 4.49 4.52 1sb6A18 SER 45 HB2 -0.01 -0.13 0.22 -0.04 3.95 3.99 1sb6A18 SER 45 HB3 -0.01 0.18 -0.09 -0.04 3.93 3.97 1sb6A18 ALA 46 H -0.00 0.14 0.12 -0.55 8.40 8.11 1sb6A18 ALA 46 HA -0.00 0.22 0.60 -0.75 4.34 4.39 1sb6A18 ALA 46 HB3 -0.00 0.05 0.10 -0.04 1.41 1.52 1sb6A18 LEU 47 H -0.00 -0.13 0.05 -0.55 8.37 7.74 1sb6A18 LEU 47 HA -0.00 0.19 0.52 -0.75 4.35 4.30 1sb6A18 LEU 47 HB2 -0.00 0.06 0.10 -0.04 1.64 1.75 1sb6A18 LEU 47 HB3 -0.00 0.20 -0.18 -0.04 1.64 1.61 1sb6A18 LEU 47 HG -0.00 -0.20 0.01 -0.04 1.64 1.40 1sb6A18 LEU 47 HD13 -0.00 0.01 -0.22 -0.04 0.93 0.68 1sb6A18 LEU 47 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1sb6A18 GLY 48 H -0.01 0.08 0.11 -0.55 8.43 8.07 1sb6A18 GLY 48 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1sb6A18 GLY 48 HA3 -0.01 0.12 0.22 -0.51 4.01 3.83 1sb6A18 GLU 49 H -0.01 0.00 -0.50 -0.55 8.60 7.54 1sb6A18 GLU 49 HA -0.01 0.08 0.28 -0.75 4.29 3.88 1sb6A18 GLU 49 HB2 -0.01 -0.00 -0.03 -0.04 2.09 2.01 1sb6A18 GLU 49 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.92 1sb6A18 GLU 49 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 1sb6A18 GLU 49 HG3 -0.00 0.07 -0.03 -0.04 2.34 2.33 1sb6A18 GLU 50 H -0.01 0.20 -0.10 -0.55 8.60 8.15 1sb6A18 GLU 50 HA -0.00 0.11 0.55 -0.75 4.29 4.19 1sb6A18 GLU 50 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1sb6A18 GLU 50 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 1sb6A18 GLU 50 HG2 -0.00 0.01 0.05 -0.04 2.34 2.35 1sb6A18 GLU 50 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 1sb6A18 GLN 51 H -0.01 0.49 -0.08 -0.55 8.47 8.33 1sb6A18 GLN 51 HA -0.00 0.06 0.25 -0.75 4.36 3.92 1sb6A18 GLN 51 HB2 -0.01 0.06 -0.10 -0.04 2.15 2.07 1sb6A18 GLN 51 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1sb6A18 GLN 51 HG2 -0.00 0.04 0.01 -0.04 2.40 2.41 1sb6A18 GLN 51 HG3 -0.00 -0.01 -0.02 -0.04 2.39 2.31 1sb6A18 GLN 51 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 1sb6A18 GLN 51 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1sb6A18 LEU 52 H -0.01 0.80 -0.15 -0.55 8.37 8.47 1sb6A18 LEU 52 HA -0.03 -0.10 0.36 -0.75 4.35 3.84 1sb6A18 LEU 52 HB2 -0.02 0.29 0.06 -0.04 1.64 1.93 1sb6A18 LEU 52 HB3 -0.03 -0.07 -0.09 -0.04 1.64 1.41 1sb6A18 LEU 52 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 1sb6A18 LEU 52 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.63 1sb6A18 LEU 52 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.69 1sb6A18 ARG 53 H -0.01 0.39 -0.36 -0.55 8.46 7.93 1sb6A18 ARG 53 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 1sb6A18 ARG 53 HB2 -0.01 0.05 0.22 -0.04 1.90 2.12 1sb6A18 ARG 53 HB3 -0.00 0.03 0.11 -0.04 1.80 1.89 1sb6A18 ARG 53 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1sb6A18 ARG 53 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 1sb6A18 ARG 53 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 1sb6A18 ARG 53 HD3 -0.00 0.01 0.03 -0.04 3.22 3.21 1sb6A18 THR 54 H -0.00 0.37 -0.21 -0.55 8.28 7.88 1sb6A18 THR 54 HA 0.00 0.07 0.48 -0.75 4.39 4.19 1sb6A18 THR 54 HB -0.00 0.06 0.16 -0.04 4.32 4.50 1sb6A18 THR 54 HG23 0.00 -0.00 -0.07 -0.04 1.22 1.11 1sb6A18 ALA 55 H -0.00 0.71 0.11 -0.55 8.40 8.66 1sb6A18 ALA 55 HA 0.01 0.05 0.30 -0.75 4.34 3.94 1sb6A18 ALA 55 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1sb6A18 ILE 56 H -0.02 0.64 0.02 -0.55 8.25 8.33 1sb6A18 ILE 56 HA -0.04 -0.11 0.50 -0.75 4.18 3.78 1sb6A18 ILE 56 HB -0.02 0.23 0.11 -0.04 1.89 2.17 1sb6A18 ILE 56 HG12 -0.08 0.00 0.08 -0.04 1.49 1.45 1sb6A18 ILE 56 HG13 -0.07 -0.00 -0.08 -0.04 1.21 1.01 1sb6A18 ILE 56 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 1sb6A18 ILE 56 HD13 -0.28 -0.05 -0.01 -0.04 0.88 0.49 1sb6A18 ALA 57 H 0.02 0.47 -0.24 -0.55 8.40 8.10 1sb6A18 ALA 57 HA 0.04 -0.07 0.34 -0.75 4.34 3.90 1sb6A18 ALA 57 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 1sb6A18 SER 58 H 0.03 0.51 -0.28 -0.55 8.46 8.16 1sb6A18 SER 58 HA 0.02 -0.01 0.40 -0.75 4.49 4.15 1sb6A18 SER 58 HB2 0.02 -0.00 0.12 -0.04 3.95 4.05 1sb6A18 SER 58 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 1sb6A18 ALA 59 H 0.08 0.37 -0.16 -0.55 8.40 8.14 1sb6A18 ALA 59 HA 0.02 0.10 0.60 -0.75 4.34 4.31 1sb6A18 ALA 59 HB3 0.12 -0.05 0.01 -0.04 1.41 1.45 1sb6A18 GLY 60 H 0.12 0.55 0.09 -0.55 8.43 8.64 1sb6A18 GLY 60 HA2 0.05 0.02 0.26 -0.51 4.01 3.84 1sb6A18 GLY 60 HA3 0.02 0.15 0.53 -0.51 4.01 4.19 1sb6A18 HIS 61 H 0.25 0.15 0.03 -0.55 8.41 8.30 1sb6A18 HIS 61 HA 0.00 0.16 0.70 -0.75 4.63 4.74 1sb6A18 HIS 61 HB2 0.00 0.00 0.01 -0.04 3.26 3.23 1sb6A18 HIS 61 HB3 0.00 -0.08 -0.05 -0.04 3.20 3.03 1sb6A18 HIS 61 HD2 0.00 0.16 0.03 -0.04 6.97 7.12 1sb6A18 HIS 61 HE1 0.00 -0.12 -0.18 -0.04 7.75 7.40 1sb6A18 GLU 62 H 0.07 0.13 0.06 -0.55 8.60 8.32 1sb6A18 GLU 62 HA 0.04 0.19 0.34 -0.75 4.29 4.11 1sb6A18 GLU 62 HB2 0.03 -0.11 0.18 -0.04 2.09 2.15 1sb6A18 GLU 62 HB3 0.02 0.06 0.13 -0.04 1.99 2.16 1sb6A18 GLU 62 HG2 0.01 0.01 0.04 -0.04 2.34 2.37 1sb6A18 GLU 62 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1sb6A18 VAL 63 H 0.05 0.60 -0.19 -0.55 8.24 8.15 1sb6A18 VAL 63 HA 0.02 0.13 0.65 -0.75 4.13 4.18 1sb6A18 VAL 63 HB 0.00 0.09 0.05 -0.04 2.12 2.22 1sb6A18 VAL 63 HG13 -0.02 0.01 -0.17 -0.04 0.97 0.75 1sb6A18 VAL 63 HG23 -0.01 -0.06 -0.14 -0.04 0.95 0.70 1sb6A18 GLU 64 H 0.01 0.46 0.29 -0.55 8.60 8.80 1sb6A18 GLU 64 HA 0.00 0.22 0.64 -0.75 4.29 4.40 1sb6A18 GLU 64 HB2 0.01 0.07 -0.03 -0.04 2.09 2.10 1sb6A18 GLU 64 HB3 0.00 -0.03 0.13 -0.04 1.99 2.06 1sb6A18 GLU 64 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 1sb6A18 GLU 64 HG3 0.00 0.05 0.03 -0.04 2.34 2.38