============================================================================= 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 -1.850 -2.181 -6.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb6A12 MET 1 HA -0.00 -0.04 0.15 -0.75 4.52 3.87 1sb6A12 MET 1 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 1sb6A12 MET 1 HB3 -0.00 -0.03 0.11 -0.04 2.03 2.06 1sb6A12 MET 1 HG2 -0.00 -0.00 0.06 -0.04 2.63 2.65 1sb6A12 MET 1 HG3 -0.00 0.00 0.05 -0.04 2.56 2.57 1sb6A12 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 1sb6A12 THR 2 H -0.00 0.24 0.18 -0.55 8.28 8.15 1sb6A12 THR 2 HA -0.00 0.16 0.71 -0.75 4.39 4.50 1sb6A12 THR 2 HB -0.01 -0.02 -0.16 -0.04 4.32 4.09 1sb6A12 THR 2 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 1sb6A12 ILE 3 H -0.01 0.74 0.27 -0.55 8.25 8.70 1sb6A12 ILE 3 HA -0.01 0.14 0.65 -0.75 4.18 4.21 1sb6A12 ILE 3 HB -0.01 -0.09 0.24 -0.04 1.89 1.99 1sb6A12 ILE 3 HG12 -0.00 0.12 0.09 -0.04 1.49 1.65 1sb6A12 ILE 3 HG13 -0.00 -0.18 -0.12 -0.04 1.21 0.87 1sb6A12 ILE 3 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1sb6A12 ILE 3 HD13 -0.00 0.03 -0.11 -0.04 0.88 0.75 1sb6A12 GLN 4 H -0.01 0.39 0.16 -0.55 8.47 8.46 1sb6A12 GLN 4 HA -0.01 0.20 0.88 -0.75 4.36 4.67 1sb6A12 GLN 4 HB2 -0.01 0.05 0.17 -0.04 2.15 2.33 1sb6A12 GLN 4 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1sb6A12 GLN 4 HG2 -0.01 0.00 -0.07 -0.04 2.40 2.28 1sb6A12 GLN 4 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.20 1sb6A12 GLN 4 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 1sb6A12 GLN 4 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1sb6A12 LEU 5 H -0.02 0.71 0.37 -0.55 8.37 8.88 1sb6A12 LEU 5 HA -0.01 0.15 0.85 -0.75 4.35 4.59 1sb6A12 LEU 5 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.56 1sb6A12 LEU 5 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.51 1sb6A12 LEU 5 HG -0.01 -0.03 -0.43 -0.04 1.64 1.13 1sb6A12 LEU 5 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.77 1sb6A12 LEU 5 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.79 1sb6A12 THR 6 H -0.01 0.16 0.14 -0.55 8.28 8.02 1sb6A12 THR 6 HA -0.01 0.14 0.86 -0.75 4.39 4.63 1sb6A12 THR 6 HB -0.00 -0.07 0.26 -0.04 4.32 4.47 1sb6A12 THR 6 HG23 -0.00 0.03 -0.00 -0.04 1.22 1.20 1sb6A12 VAL 7 H -0.02 0.41 0.09 -0.55 8.24 8.17 1sb6A12 VAL 7 HA -0.01 0.18 0.69 -0.75 4.13 4.23 1sb6A12 VAL 7 HB -0.07 0.02 -0.19 -0.04 2.12 1.83 1sb6A12 VAL 7 HG13 -0.07 -0.00 -0.16 -0.04 0.97 0.70 1sb6A12 VAL 7 HG23 -0.13 -0.03 -0.21 -0.04 0.95 0.54 1sb6A12 PRO 8 HA 0.01 0.10 0.31 -0.51 4.44 4.34 1sb6A12 PRO 8 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 1sb6A12 PRO 8 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1sb6A12 PRO 8 HG2 0.02 0.01 0.08 -0.04 2.03 2.09 1sb6A12 PRO 8 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 1sb6A12 PRO 8 HD2 0.01 0.23 0.18 -0.04 3.68 4.07 1sb6A12 PRO 8 HD3 0.00 0.13 -0.07 -0.04 3.65 3.67 1sb6A12 THR 9 H 0.04 0.04 -0.46 -0.55 8.28 7.36 1sb6A12 THR 9 HA 0.04 0.23 0.54 -0.75 4.39 4.44 1sb6A12 THR 9 HB 0.05 0.06 0.04 -0.04 4.32 4.43 1sb6A12 THR 9 HG23 0.17 -0.01 -0.14 -0.04 1.22 1.21 1sb6A12 ILE 10 H 0.02 0.54 -0.33 -0.55 8.25 7.93 1sb6A12 ILE 10 HA 0.04 -0.14 0.57 -0.75 4.18 3.89 1sb6A12 ILE 10 HB -0.01 0.23 0.13 -0.04 1.89 2.20 1sb6A12 ILE 10 HG12 -0.04 -0.27 0.08 -0.04 1.49 1.22 1sb6A12 ILE 10 HG13 -0.09 0.01 -0.02 -0.04 1.21 1.07 1sb6A12 ILE 10 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1sb6A12 ILE 10 HD13 -0.04 -0.02 -0.19 -0.04 0.88 0.58 1sb6A12 ALA 11 H 0.04 -0.14 0.21 -0.55 8.40 7.97 1sb6A12 ALA 11 HA 0.03 -0.14 0.33 -0.75 4.34 3.81 1sb6A12 ALA 11 HB3 0.01 0.08 0.03 -0.04 1.41 1.49 1sb6A12 CYS 12 H 0.07 0.02 -0.37 -0.55 8.50 7.67 1sb6A12 CYS 12 HA 0.02 0.19 0.50 -0.75 4.58 4.54 1sb6A12 CYS 12 HB2 0.04 0.13 0.06 -0.04 2.97 3.15 1sb6A12 CYS 12 HB3 0.05 -0.12 0.17 -0.04 2.97 3.03 1sb6A12 GLU 13 H 0.01 0.02 0.08 -0.55 8.60 8.17 1sb6A12 GLU 13 HA 0.00 0.20 0.59 -0.75 4.29 4.33 1sb6A12 GLU 13 HB2 -0.01 0.03 0.16 -0.04 2.09 2.22 1sb6A12 GLU 13 HB3 -0.01 0.12 -0.19 -0.04 1.99 1.87 1sb6A12 GLU 13 HG2 -0.03 0.04 -0.07 -0.04 2.34 2.23 1sb6A12 GLU 13 HG3 -0.05 -0.10 -0.06 -0.04 2.34 2.09 1sb6A12 ALA 14 H 0.03 -0.08 0.00 -0.55 8.40 7.82 1sb6A12 ALA 14 HA 0.02 0.21 0.70 -0.75 4.34 4.51 1sb6A12 ALA 14 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 1sb6A12 CYS 15 H 0.11 -0.01 0.12 -0.55 8.50 8.17 1sb6A12 CYS 15 HA 0.05 -0.12 0.48 -0.75 4.58 4.23 1sb6A12 CYS 15 HB2 0.03 0.13 -0.25 -0.04 2.97 2.84 1sb6A12 CYS 15 HB3 0.02 0.01 0.23 -0.04 2.97 3.20 1sb6A12 ALA 16 H 0.01 0.19 0.17 -0.55 8.40 8.22 1sb6A12 ALA 16 HA -0.06 0.07 0.33 -0.75 4.34 3.93 1sb6A12 ALA 16 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1sb6A12 GLU 17 H 0.01 0.07 -0.33 -0.55 8.60 7.81 1sb6A12 GLU 17 HA 0.00 0.04 0.45 -0.75 4.29 4.04 1sb6A12 GLU 17 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1sb6A12 GLU 17 HB3 0.01 0.10 -0.05 -0.04 1.99 2.01 1sb6A12 GLU 17 HG2 0.00 -0.08 0.03 -0.04 2.34 2.25 1sb6A12 GLU 17 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1sb6A12 ALA 18 H 0.03 0.55 -0.34 -0.55 8.40 8.10 1sb6A12 ALA 18 HA 0.03 0.07 0.37 -0.75 4.34 4.05 1sb6A12 ALA 18 HB3 0.06 0.05 0.02 -0.04 1.41 1.50 1sb6A12 VAL 19 H 0.04 0.16 -0.18 -0.55 8.24 7.71 1sb6A12 VAL 19 HA 0.03 0.10 0.29 -0.75 4.13 3.79 1sb6A12 VAL 19 HB 0.00 0.00 0.02 -0.04 2.12 2.10 1sb6A12 VAL 19 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 1sb6A12 VAL 19 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 1sb6A12 THR 20 H -0.00 0.61 -0.23 -0.55 8.28 8.11 1sb6A12 THR 20 HA -0.01 -0.04 0.32 -0.75 4.39 3.90 1sb6A12 THR 20 HB 0.00 0.14 0.17 -0.04 4.32 4.59 1sb6A12 THR 20 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.06 1sb6A12 LYS 21 H 0.01 0.65 -0.17 -0.55 8.42 8.35 1sb6A12 LYS 21 HA 0.00 0.02 0.34 -0.75 4.32 3.93 1sb6A12 LYS 21 HB2 0.01 0.15 0.17 -0.04 1.87 2.16 1sb6A12 LYS 21 HB3 0.01 -0.02 0.00 -0.04 1.79 1.74 1sb6A12 LYS 21 HG2 0.01 0.02 0.08 -0.04 1.46 1.52 1sb6A12 LYS 21 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 1sb6A12 LYS 21 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1sb6A12 LYS 21 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1sb6A12 LYS 21 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1sb6A12 LYS 21 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 1sb6A12 ALA 22 H 0.01 0.48 -0.19 -0.55 8.40 8.16 1sb6A12 ALA 22 HA 0.01 0.04 0.33 -0.75 4.34 3.96 1sb6A12 ALA 22 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 1sb6A12 VAL 23 H 0.01 0.80 -0.06 -0.55 8.24 8.44 1sb6A12 VAL 23 HA 0.00 -0.06 0.33 -0.75 4.13 3.64 1sb6A12 VAL 23 HB -0.00 0.13 0.05 -0.04 2.12 2.26 1sb6A12 VAL 23 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 1sb6A12 VAL 23 HG23 -0.00 -0.04 -0.06 -0.04 0.95 0.81 1sb6A12 GLN 24 H 0.00 0.71 -0.21 -0.55 8.47 8.42 1sb6A12 GLN 24 HA 0.00 0.11 0.18 -0.75 4.36 3.90 1sb6A12 GLN 24 HB2 0.00 0.11 0.08 -0.04 2.15 2.30 1sb6A12 GLN 24 HB3 0.00 -0.03 -0.06 -0.04 2.02 1.89 1sb6A12 GLN 24 HG2 -0.00 -0.10 -0.03 -0.04 2.40 2.23 1sb6A12 GLN 24 HG3 -0.00 -0.10 -0.11 -0.04 2.39 2.14 1sb6A12 GLN 24 HE21 -0.00 -0.19 -0.26 -0.04 6.97 6.47 1sb6A12 GLN 24 HE22 -0.00 0.58 -0.08 -0.04 7.69 8.15 1sb6A12 ASN 25 H 0.00 0.45 -0.38 -0.55 8.53 8.06 1sb6A12 ASN 25 HA 0.00 0.00 0.38 -0.75 4.76 4.39 1sb6A12 ASN 25 HB2 0.00 0.12 0.18 -0.04 2.88 3.14 1sb6A12 ASN 25 HB3 0.00 -0.07 0.01 -0.04 2.79 2.68 1sb6A12 ASN 25 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 1sb6A12 ASN 25 HD22 0.01 -0.07 -0.10 -0.04 7.74 7.54 1sb6A12 GLU 26 H 0.00 0.35 -0.14 -0.55 8.60 8.27 1sb6A12 GLU 26 HA 0.00 0.07 0.62 -0.75 4.29 4.23 1sb6A12 GLU 26 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1sb6A12 GLU 26 HB3 0.00 -0.07 0.02 -0.04 1.99 1.90 1sb6A12 GLU 26 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 1sb6A12 GLU 26 HG3 0.00 0.05 0.01 -0.04 2.34 2.37 1sb6A12 ASP 27 H 0.00 0.72 0.03 -0.55 8.40 8.60 1sb6A12 ASP 27 HA 0.00 0.04 0.58 -0.75 4.63 4.50 1sb6A12 ASP 27 HB2 -0.00 -0.07 0.05 -0.04 2.71 2.64 1sb6A12 ASP 27 HB3 -0.00 0.11 0.12 -0.04 2.70 2.89 1sb6A12 ALA 28 H 0.00 0.39 -0.07 -0.55 8.40 8.17 1sb6A12 ALA 28 HA 0.00 0.17 0.35 -0.75 4.34 4.10 1sb6A12 ALA 28 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1sb6A12 GLN 29 H -0.00 -0.04 -0.39 -0.55 8.47 7.49 1sb6A12 GLN 29 HA -0.00 0.17 0.66 -0.75 4.36 4.43 1sb6A12 GLN 29 HB2 -0.00 0.01 0.12 -0.04 2.15 2.24 1sb6A12 GLN 29 HB3 -0.00 0.02 0.06 -0.04 2.02 2.05 1sb6A12 GLN 29 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 1sb6A12 GLN 29 HG3 -0.00 -0.03 -0.13 -0.04 2.39 2.18 1sb6A12 GLN 29 HE21 -0.00 0.04 0.02 -0.04 6.97 6.99 1sb6A12 GLN 29 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 1sb6A12 ALA 30 H -0.00 0.37 -0.27 -0.55 8.40 7.96 1sb6A12 ALA 30 HA -0.00 0.10 0.58 -0.75 4.34 4.26 1sb6A12 ALA 30 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1sb6A12 THR 31 H -0.00 0.57 0.34 -0.55 8.28 8.64 1sb6A12 THR 31 HA -0.00 0.16 0.84 -0.75 4.39 4.64 1sb6A12 THR 31 HB -0.00 -0.01 0.16 -0.04 4.32 4.42 1sb6A12 THR 31 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.13 1sb6A12 VAL 32 H -0.00 0.25 0.19 -0.55 8.24 8.13 1sb6A12 VAL 32 HA -0.01 0.09 0.95 -0.75 4.13 4.40 1sb6A12 VAL 32 HB -0.01 -0.07 -0.01 -0.04 2.12 2.00 1sb6A12 VAL 32 HG13 -0.01 0.03 -0.18 -0.04 0.97 0.76 1sb6A12 VAL 32 HG23 -0.01 0.01 -0.01 -0.04 0.95 0.90 1sb6A12 GLN 33 H -0.01 0.62 0.15 -0.55 8.47 8.68 1sb6A12 GLN 33 HA -0.01 0.09 0.61 -0.75 4.36 4.30 1sb6A12 GLN 33 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1sb6A12 GLN 33 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.02 1sb6A12 GLN 33 HG2 -0.00 0.06 0.07 -0.04 2.40 2.48 1sb6A12 GLN 33 HG3 -0.01 -0.03 -0.55 -0.04 2.39 1.76 1sb6A12 GLN 33 HE21 -0.00 -0.03 -0.16 -0.04 6.97 6.74 1sb6A12 GLN 33 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.58 1sb6A12 VAL 34 H -0.01 0.24 0.05 -0.55 8.24 7.97 1sb6A12 VAL 34 HA -0.02 0.12 1.08 -0.75 4.13 4.56 1sb6A12 VAL 34 HB -0.02 -0.01 -0.00 -0.04 2.12 2.04 1sb6A12 VAL 34 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.91 1sb6A12 VAL 34 HG23 -0.02 0.03 -0.17 -0.04 0.95 0.74 1sb6A12 ASP 35 H -0.01 0.52 0.19 -0.55 8.40 8.55 1sb6A12 ASP 35 HA -0.01 0.13 0.66 -0.75 4.63 4.66 1sb6A12 ASP 35 HB2 -0.01 0.00 0.23 -0.04 2.71 2.90 1sb6A12 ASP 35 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1sb6A12 LEU 36 H -0.01 0.48 -0.04 -0.55 8.37 8.26 1sb6A12 LEU 36 HA -0.01 0.04 0.34 -0.75 4.35 3.97 1sb6A12 LEU 36 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 1sb6A12 LEU 36 HB3 0.00 0.08 0.03 -0.04 1.64 1.70 1sb6A12 LEU 36 HG -0.01 -0.11 0.01 -0.04 1.64 1.50 1sb6A12 LEU 36 HD13 -0.00 0.06 0.05 -0.04 0.93 0.99 1sb6A12 LEU 36 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1sb6A12 THR 37 H -0.00 -0.01 -0.37 -0.55 8.28 7.35 1sb6A12 THR 37 HA -0.00 0.06 0.40 -0.75 4.39 4.09 1sb6A12 THR 37 HB -0.00 -0.05 -0.06 -0.04 4.32 4.17 1sb6A12 THR 37 HG23 -0.00 0.01 -0.05 -0.04 1.22 1.14 1sb6A12 SER 38 H -0.00 0.45 -0.46 -0.55 8.46 7.91 1sb6A12 SER 38 HA -0.00 0.21 0.70 -0.75 4.49 4.64 1sb6A12 SER 38 HB2 -0.00 -0.08 0.13 -0.04 3.95 3.95 1sb6A12 SER 38 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1sb6A12 LYS 39 H -0.01 0.08 0.04 -0.55 8.42 7.98 1sb6A12 LYS 39 HA -0.01 0.09 0.61 -0.75 4.32 4.25 1sb6A12 LYS 39 HB2 -0.00 0.08 0.10 -0.04 1.87 2.01 1sb6A12 LYS 39 HB3 0.00 0.23 -0.27 -0.04 1.79 1.71 1sb6A12 LYS 39 HG2 -0.00 -0.07 -0.08 -0.04 1.46 1.27 1sb6A12 LYS 39 HG3 -0.00 -0.10 -0.04 -0.04 1.46 1.28 1sb6A12 LYS 39 HD2 0.01 0.22 0.09 -0.04 1.69 1.97 1sb6A12 LYS 39 HD3 0.00 0.03 -0.07 -0.04 1.68 1.60 1sb6A12 LYS 39 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.91 1sb6A12 LYS 39 HE3 0.00 -0.07 0.02 -0.04 2.99 2.90 1sb6A12 LYS 40 H -0.01 0.31 0.08 -0.55 8.42 8.25 1sb6A12 LYS 40 HA -0.02 0.18 0.93 -0.75 4.32 4.65 1sb6A12 LYS 40 HB2 -0.01 0.09 0.00 -0.04 1.87 1.91 1sb6A12 LYS 40 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 1sb6A12 LYS 40 HG2 -0.01 -0.07 0.18 -0.04 1.46 1.52 1sb6A12 LYS 40 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1sb6A12 LYS 40 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.63 1sb6A12 LYS 40 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1sb6A12 LYS 40 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1sb6A12 LYS 40 HE3 -0.00 0.04 -0.03 -0.04 2.99 2.96 1sb6A12 VAL 41 H -0.02 0.75 0.33 -0.55 8.24 8.74 1sb6A12 VAL 41 HA -0.02 0.03 0.99 -0.75 4.13 4.38 1sb6A12 VAL 41 HB -0.05 -0.04 -0.14 -0.04 2.12 1.85 1sb6A12 VAL 41 HG13 -0.05 0.03 -0.01 -0.04 0.97 0.90 1sb6A12 VAL 41 HG23 -0.04 -0.01 -0.15 -0.04 0.95 0.72 1sb6A12 THR 42 H -0.02 0.56 0.18 -0.55 8.28 8.46 1sb6A12 THR 42 HA -0.01 0.22 0.83 -0.75 4.39 4.67 1sb6A12 THR 42 HB -0.01 0.12 0.22 -0.04 4.32 4.61 1sb6A12 THR 42 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.94 1sb6A12 ILE 43 H -0.01 0.73 0.14 -0.55 8.25 8.56 1sb6A12 ILE 43 HA -0.01 0.11 0.95 -0.75 4.18 4.48 1sb6A12 ILE 43 HB -0.01 0.02 0.11 -0.04 1.89 1.96 1sb6A12 ILE 43 HG12 -0.02 -0.05 -0.29 -0.04 1.49 1.09 1sb6A12 ILE 43 HG13 -0.02 0.01 -0.10 -0.04 1.21 1.06 1sb6A12 ILE 43 HG23 -0.01 -0.00 -0.18 -0.04 0.93 0.71 1sb6A12 ILE 43 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.70 1sb6A12 THR 44 H -0.01 0.77 0.25 -0.55 8.28 8.75 1sb6A12 THR 44 HA -0.00 0.12 0.90 -0.75 4.39 4.65 1sb6A12 THR 44 HB -0.00 -0.00 0.21 -0.04 4.32 4.48 1sb6A12 THR 44 HG23 -0.00 0.03 0.00 -0.04 1.22 1.21 1sb6A12 SER 45 H -0.00 0.43 0.15 -0.55 8.46 8.49 1sb6A12 SER 45 HA -0.00 0.17 0.53 -0.75 4.49 4.44 1sb6A12 SER 45 HB2 -0.00 -0.33 0.09 -0.04 3.95 3.67 1sb6A12 SER 45 HB3 -0.00 0.17 -0.07 -0.04 3.93 3.99 1sb6A12 ALA 46 H -0.00 0.05 0.17 -0.55 8.40 8.08 1sb6A12 ALA 46 HA -0.00 0.27 0.84 -0.75 4.34 4.69 1sb6A12 ALA 46 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1sb6A12 LEU 47 H -0.00 0.03 0.17 -0.55 8.37 8.02 1sb6A12 LEU 47 HA -0.00 0.20 0.37 -0.75 4.35 4.17 1sb6A12 LEU 47 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 1sb6A12 LEU 47 HB3 -0.00 0.05 0.10 -0.04 1.64 1.75 1sb6A12 LEU 47 HG -0.00 -0.13 0.07 -0.04 1.64 1.54 1sb6A12 LEU 47 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 1sb6A12 LEU 47 HD23 0.00 0.04 0.00 -0.04 0.89 0.89 1sb6A12 GLY 48 H -0.00 0.01 -0.15 -0.55 8.43 7.73 1sb6A12 GLY 48 HA2 -0.00 0.04 0.27 -0.51 4.01 3.81 1sb6A12 GLY 48 HA3 -0.00 0.11 0.14 -0.51 4.01 3.75 1sb6A12 GLU 49 H -0.00 0.23 -0.61 -0.55 8.60 7.67 1sb6A12 GLU 49 HA -0.00 0.04 0.28 -0.75 4.29 3.84 1sb6A12 GLU 49 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1sb6A12 GLU 49 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.01 1sb6A12 GLU 49 HG2 -0.00 0.01 -0.14 -0.04 2.34 2.17 1sb6A12 GLU 49 HG3 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1sb6A12 GLU 50 H -0.00 0.26 -0.12 -0.55 8.60 8.19 1sb6A12 GLU 50 HA 0.00 0.10 0.52 -0.75 4.29 4.16 1sb6A12 GLU 50 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 1sb6A12 GLU 50 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1sb6A12 GLU 50 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1sb6A12 GLU 50 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1sb6A12 GLN 51 H 0.00 0.39 -0.05 -0.55 8.47 8.27 1sb6A12 GLN 51 HA 0.00 0.05 0.22 -0.75 4.36 3.88 1sb6A12 GLN 51 HB2 0.00 0.05 -0.01 -0.04 2.15 2.15 1sb6A12 GLN 51 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1sb6A12 GLN 51 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1sb6A12 GLN 51 HG3 0.00 0.00 -0.02 -0.04 2.39 2.33 1sb6A12 GLN 51 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 1sb6A12 GLN 51 HE22 0.01 0.01 -0.10 -0.04 7.69 7.57 1sb6A12 LEU 52 H -0.00 0.77 -0.13 -0.55 8.37 8.46 1sb6A12 LEU 52 HA 0.00 -0.10 0.37 -0.75 4.35 3.86 1sb6A12 LEU 52 HB2 -0.00 0.27 0.04 -0.04 1.64 1.90 1sb6A12 LEU 52 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 1sb6A12 LEU 52 HG -0.01 -0.06 0.03 -0.04 1.64 1.56 1sb6A12 LEU 52 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1sb6A12 LEU 52 HD23 -0.02 -0.03 -0.06 -0.04 0.89 0.74 1sb6A12 ARG 53 H 0.00 0.44 -0.38 -0.55 8.46 7.97 1sb6A12 ARG 53 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 1sb6A12 ARG 53 HB2 0.00 0.12 0.26 -0.04 1.90 2.24 1sb6A12 ARG 53 HB3 0.01 -0.02 0.12 -0.04 1.80 1.86 1sb6A12 ARG 53 HG2 0.01 -0.02 0.04 -0.04 1.67 1.65 1sb6A12 ARG 53 HG3 0.01 -0.02 0.06 -0.04 1.67 1.67 1sb6A12 ARG 53 HD2 0.00 -0.07 0.02 -0.04 3.22 3.14 1sb6A12 ARG 53 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 1sb6A12 THR 54 H 0.01 0.37 -0.12 -0.55 8.28 7.99 1sb6A12 THR 54 HA 0.01 0.05 0.36 -0.75 4.39 4.06 1sb6A12 THR 54 HB 0.01 0.07 0.13 -0.04 4.32 4.49 1sb6A12 THR 54 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 1sb6A12 ALA 55 H 0.01 0.73 0.05 -0.55 8.40 8.65 1sb6A12 ALA 55 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1sb6A12 ALA 55 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 1sb6A12 ILE 56 H 0.02 0.60 0.03 -0.55 8.25 8.36 1sb6A12 ILE 56 HA 0.12 -0.08 0.48 -0.75 4.18 3.94 1sb6A12 ILE 56 HB 0.03 0.21 0.12 -0.04 1.89 2.20 1sb6A12 ILE 56 HG12 -0.06 -0.13 -0.00 -0.04 1.49 1.25 1sb6A12 ILE 56 HG13 -0.01 0.00 0.10 -0.04 1.21 1.26 1sb6A12 ILE 56 HG23 0.06 -0.05 -0.07 -0.04 0.93 0.83 1sb6A12 ILE 56 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1sb6A12 ALA 57 H 0.04 0.63 -0.18 -0.55 8.40 8.34 1sb6A12 ALA 57 HA 0.04 -0.08 0.41 -0.75 4.34 3.96 1sb6A12 ALA 57 HB3 0.02 0.02 0.15 -0.04 1.41 1.55 1sb6A12 SER 58 H 0.03 0.56 -0.25 -0.55 8.46 8.25 1sb6A12 SER 58 HA 0.01 -0.01 0.40 -0.75 4.49 4.13 1sb6A12 SER 58 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1sb6A12 SER 58 HB3 0.02 0.08 0.08 -0.04 3.93 4.07 1sb6A12 ALA 59 H 0.05 0.39 -0.28 -0.55 8.40 8.02 1sb6A12 ALA 59 HA -0.04 0.09 0.72 -0.75 4.34 4.36 1sb6A12 ALA 59 HB3 -0.00 -0.04 0.02 -0.04 1.41 1.35 1sb6A12 GLY 60 H 0.02 0.49 0.08 -0.55 8.43 8.48 1sb6A12 GLY 60 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 1sb6A12 GLY 60 HA3 -0.05 0.10 0.50 -0.51 4.01 4.06 1sb6A12 HIS 61 H 0.15 0.16 0.02 -0.55 8.41 8.19 1sb6A12 HIS 61 HA 0.00 0.16 0.72 -0.75 4.63 4.76 1sb6A12 HIS 61 HB2 0.00 -0.01 -0.03 -0.04 3.26 3.18 1sb6A12 HIS 61 HB3 0.00 -0.07 -0.16 -0.04 3.20 2.93 1sb6A12 HIS 61 HD2 0.00 0.12 0.00 -0.04 6.97 7.05 1sb6A12 HIS 61 HE1 0.00 -0.23 -0.13 -0.04 7.75 7.35 1sb6A12 GLU 62 H 0.09 0.15 0.04 -0.55 8.60 8.33 1sb6A12 GLU 62 HA 0.03 0.18 0.29 -0.75 4.29 4.04 1sb6A12 GLU 62 HB2 0.04 -0.10 0.16 -0.04 2.09 2.15 1sb6A12 GLU 62 HB3 0.02 0.05 0.13 -0.04 1.99 2.15 1sb6A12 GLU 62 HG2 0.03 -0.00 0.06 -0.04 2.34 2.38 1sb6A12 GLU 62 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1sb6A12 VAL 63 H 0.05 0.61 -0.11 -0.55 8.24 8.24 1sb6A12 VAL 63 HA 0.01 0.18 0.76 -0.75 4.13 4.33 1sb6A12 VAL 63 HB 0.01 0.09 -0.01 -0.04 2.12 2.18 1sb6A12 VAL 63 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.69 1sb6A12 VAL 63 HG23 0.00 -0.01 -0.19 -0.04 0.95 0.71 1sb6A12 GLU 64 H 0.00 0.28 0.19 -0.55 8.60 8.52 1sb6A12 GLU 64 HA 0.01 0.20 0.59 -0.75 4.29 4.34 1sb6A12 GLU 64 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1sb6A12 GLU 64 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 1sb6A12 GLU 64 HG2 0.00 -0.01 0.05 -0.04 2.34 2.35 1sb6A12 GLU 64 HG3 0.00 0.00 0.07 -0.04 2.34 2.38