============================================================================= 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 -2.139 -1.639 -7.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sb6A17 MET 1 HA -0.00 -0.05 0.23 -0.75 4.52 3.94 1sb6A17 MET 1 HB2 -0.00 -0.06 0.11 -0.04 2.15 2.15 1sb6A17 MET 1 HB3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1sb6A17 MET 1 HG2 -0.00 -0.00 0.04 -0.04 2.63 2.63 1sb6A17 MET 1 HG3 -0.00 0.00 0.05 -0.04 2.56 2.57 1sb6A17 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 1sb6A17 THR 2 H -0.00 0.06 0.10 -0.55 8.28 7.89 1sb6A17 THR 2 HA -0.00 0.00 0.63 -0.75 4.39 4.27 1sb6A17 THR 2 HB -0.00 0.06 0.00 -0.04 4.32 4.34 1sb6A17 THR 2 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.23 1sb6A17 ILE 3 H -0.00 0.50 0.40 -0.55 8.25 8.60 1sb6A17 ILE 3 HA -0.00 0.15 0.47 -0.75 4.18 4.04 1sb6A17 ILE 3 HB -0.00 -0.03 0.17 -0.04 1.89 1.99 1sb6A17 ILE 3 HG12 0.00 -0.32 -0.05 -0.04 1.49 1.08 1sb6A17 ILE 3 HG13 -0.00 0.12 0.00 -0.04 1.21 1.29 1sb6A17 ILE 3 HG23 -0.00 -0.01 -0.21 -0.04 0.93 0.67 1sb6A17 ILE 3 HD13 0.00 0.05 0.05 -0.04 0.88 0.94 1sb6A17 GLN 4 H -0.00 0.24 0.16 -0.55 8.47 8.32 1sb6A17 GLN 4 HA -0.01 0.22 0.97 -0.75 4.36 4.79 1sb6A17 GLN 4 HB2 -0.00 0.04 0.07 -0.04 2.15 2.22 1sb6A17 GLN 4 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 1sb6A17 GLN 4 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 1sb6A17 GLN 4 HG3 -0.00 0.06 -0.17 -0.04 2.39 2.23 1sb6A17 GLN 4 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1sb6A17 GLN 4 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1sb6A17 LEU 5 H -0.01 0.63 0.31 -0.55 8.37 8.75 1sb6A17 LEU 5 HA -0.01 0.19 0.82 -0.75 4.35 4.59 1sb6A17 LEU 5 HB2 -0.01 -0.08 -0.05 -0.04 1.64 1.45 1sb6A17 LEU 5 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.67 1sb6A17 LEU 5 HG -0.00 -0.00 -0.12 -0.04 1.64 1.47 1sb6A17 LEU 5 HD13 -0.00 0.04 0.02 -0.04 0.93 0.94 1sb6A17 LEU 5 HD23 -0.00 -0.02 -0.34 -0.04 0.89 0.49 1sb6A17 THR 6 H -0.02 0.89 0.18 -0.55 8.28 8.79 1sb6A17 THR 6 HA -0.02 0.12 0.97 -0.75 4.39 4.70 1sb6A17 THR 6 HB -0.01 -0.01 0.23 -0.04 4.32 4.48 1sb6A17 THR 6 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.13 1sb6A17 VAL 7 H -0.05 0.65 0.12 -0.55 8.24 8.42 1sb6A17 VAL 7 HA -0.07 0.17 0.72 -0.75 4.13 4.19 1sb6A17 VAL 7 HB -0.11 0.02 -0.22 -0.04 2.12 1.77 1sb6A17 VAL 7 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 1sb6A17 VAL 7 HG23 -0.35 -0.04 -0.20 -0.04 0.95 0.32 1sb6A17 PRO 8 HA -0.03 0.11 0.34 -0.51 4.44 4.35 1sb6A17 PRO 8 HB2 -0.01 0.05 0.03 -0.04 2.28 2.31 1sb6A17 PRO 8 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1sb6A17 PRO 8 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 1sb6A17 PRO 8 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 1sb6A17 PRO 8 HD2 -0.03 0.13 0.09 -0.04 3.68 3.83 1sb6A17 PRO 8 HD3 -0.02 0.20 -0.00 -0.04 3.65 3.78 1sb6A17 THR 9 H -0.05 0.05 -0.40 -0.55 8.28 7.33 1sb6A17 THR 9 HA 0.02 0.21 0.45 -0.75 4.39 4.32 1sb6A17 THR 9 HB 0.04 0.04 0.02 -0.04 4.32 4.38 1sb6A17 THR 9 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.95 1sb6A17 ILE 10 H -0.10 0.45 -0.39 -0.55 8.25 7.66 1sb6A17 ILE 10 HA -0.14 -0.15 0.39 -0.75 4.18 3.53 1sb6A17 ILE 10 HB -0.08 0.30 0.15 -0.04 1.89 2.22 1sb6A17 ILE 10 HG12 -0.07 -0.26 0.06 -0.04 1.49 1.17 1sb6A17 ILE 10 HG13 -0.17 -0.02 -0.04 -0.04 1.21 0.93 1sb6A17 ILE 10 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1sb6A17 ILE 10 HD13 -0.05 -0.02 -0.18 -0.04 0.88 0.60 1sb6A17 ALA 11 H 0.03 -0.11 0.15 -0.55 8.40 7.92 1sb6A17 ALA 11 HA 0.04 -0.17 0.34 -0.75 4.34 3.80 1sb6A17 ALA 11 HB3 0.01 0.07 0.05 -0.04 1.41 1.50 1sb6A17 CYS 12 H 0.10 0.35 -0.55 -0.55 8.50 7.85 1sb6A17 CYS 12 HA 0.04 0.17 0.73 -0.75 4.58 4.75 1sb6A17 CYS 12 HB2 0.03 0.07 -0.13 -0.04 2.97 2.90 1sb6A17 CYS 12 HB3 0.06 0.04 0.10 -0.04 2.97 3.13 1sb6A17 GLU 13 H 0.06 0.01 -0.40 -0.55 8.60 7.74 1sb6A17 GLU 13 HA -0.02 0.19 0.35 -0.75 4.29 4.05 1sb6A17 GLU 13 HB2 -0.09 0.23 -0.12 -0.04 2.09 2.07 1sb6A17 GLU 13 HB3 -0.16 -0.22 -0.00 -0.04 1.99 1.56 1sb6A17 GLU 13 HG2 -0.12 0.08 0.07 -0.04 2.34 2.33 1sb6A17 GLU 13 HG3 -0.36 0.13 -0.12 -0.04 2.34 1.95 1sb6A17 ALA 14 H -0.04 0.20 0.04 -0.55 8.40 8.05 1sb6A17 ALA 14 HA 0.01 0.24 0.77 -0.75 4.34 4.61 1sb6A17 ALA 14 HB3 -0.02 0.03 0.08 -0.04 1.41 1.47 1sb6A17 CYS 15 H 0.07 0.04 -0.23 -0.55 8.50 7.83 1sb6A17 CYS 15 HA 0.06 -0.05 0.41 -0.75 4.58 4.24 1sb6A17 CYS 15 HB2 0.03 0.25 0.04 -0.04 2.97 3.24 1sb6A17 CYS 15 HB3 0.03 -0.14 0.14 -0.04 2.97 2.95 1sb6A17 ALA 16 H 0.04 0.19 0.15 -0.55 8.40 8.22 1sb6A17 ALA 16 HA 0.07 0.06 0.38 -0.75 4.34 4.10 1sb6A17 ALA 16 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1sb6A17 GLU 17 H 0.03 0.08 -0.35 -0.55 8.60 7.81 1sb6A17 GLU 17 HA 0.02 0.03 0.49 -0.75 4.29 4.08 1sb6A17 GLU 17 HB2 0.02 0.06 0.06 -0.04 2.09 2.19 1sb6A17 GLU 17 HB3 0.01 0.07 -0.02 -0.04 1.99 2.02 1sb6A17 GLU 17 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1sb6A17 GLU 17 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1sb6A17 ALA 18 H 0.04 0.59 -0.27 -0.55 8.40 8.21 1sb6A17 ALA 18 HA 0.01 0.06 0.35 -0.75 4.34 4.01 1sb6A17 ALA 18 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1sb6A17 VAL 19 H 0.08 0.14 -0.20 -0.55 8.24 7.71 1sb6A17 VAL 19 HA 0.04 0.11 0.29 -0.75 4.13 3.82 1sb6A17 VAL 19 HB 0.12 -0.02 0.02 -0.04 2.12 2.20 1sb6A17 VAL 19 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 1sb6A17 VAL 19 HG23 0.05 0.01 -0.21 -0.04 0.95 0.77 1sb6A17 THR 20 H 0.03 0.57 -0.23 -0.55 8.28 8.10 1sb6A17 THR 20 HA 0.01 -0.06 0.26 -0.75 4.39 3.85 1sb6A17 THR 20 HB 0.01 0.14 0.19 -0.04 4.32 4.63 1sb6A17 THR 20 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 1sb6A17 LYS 21 H 0.01 0.71 -0.11 -0.55 8.42 8.47 1sb6A17 LYS 21 HA 0.01 0.03 0.30 -0.75 4.32 3.91 1sb6A17 LYS 21 HB2 0.01 0.08 0.06 -0.04 1.87 1.97 1sb6A17 LYS 21 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1sb6A17 LYS 21 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.33 1sb6A17 LYS 21 HG3 0.01 0.20 0.01 -0.04 1.46 1.64 1sb6A17 LYS 21 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1sb6A17 LYS 21 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1sb6A17 LYS 21 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1sb6A17 LYS 21 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1sb6A17 ALA 22 H 0.01 0.44 -0.28 -0.55 8.40 8.03 1sb6A17 ALA 22 HA 0.01 0.03 0.38 -0.75 4.34 4.01 1sb6A17 ALA 22 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1sb6A17 VAL 23 H 0.01 0.78 -0.07 -0.55 8.24 8.41 1sb6A17 VAL 23 HA 0.01 -0.08 0.34 -0.75 4.13 3.65 1sb6A17 VAL 23 HB 0.01 0.14 0.06 -0.04 2.12 2.29 1sb6A17 VAL 23 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 1sb6A17 VAL 23 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.84 1sb6A17 GLN 24 H 0.01 0.72 -0.17 -0.55 8.47 8.48 1sb6A17 GLN 24 HA 0.00 0.11 0.03 -0.75 4.36 3.75 1sb6A17 GLN 24 HB2 0.00 0.03 -0.01 -0.04 2.15 2.13 1sb6A17 GLN 24 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 1sb6A17 GLN 24 HG2 0.00 0.03 -0.12 -0.04 2.40 2.28 1sb6A17 GLN 24 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 1sb6A17 GLN 24 HE21 0.00 0.41 0.05 -0.04 6.97 7.39 1sb6A17 GLN 24 HE22 0.00 -0.10 0.06 -0.04 7.69 7.61 1sb6A17 ASN 25 H 0.00 0.38 -0.52 -0.55 8.53 7.85 1sb6A17 ASN 25 HA 0.00 0.04 0.62 -0.75 4.76 4.66 1sb6A17 ASN 25 HB2 0.00 0.11 0.20 -0.04 2.88 3.16 1sb6A17 ASN 25 HB3 0.00 -0.08 -0.00 -0.04 2.79 2.67 1sb6A17 ASN 25 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.94 1sb6A17 ASN 25 HD22 0.00 -0.06 -0.08 -0.04 7.74 7.56 1sb6A17 GLU 26 H 0.00 0.37 -0.03 -0.55 8.60 8.39 1sb6A17 GLU 26 HA 0.00 0.08 0.54 -0.75 4.29 4.15 1sb6A17 GLU 26 HB2 0.00 -0.01 0.20 -0.04 2.09 2.24 1sb6A17 GLU 26 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1sb6A17 GLU 26 HG2 0.00 0.08 0.06 -0.04 2.34 2.45 1sb6A17 GLU 26 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1sb6A17 ASP 27 H 0.00 0.66 0.10 -0.55 8.40 8.62 1sb6A17 ASP 27 HA 0.00 0.03 0.48 -0.75 4.63 4.39 1sb6A17 ASP 27 HB2 0.00 -0.06 0.06 -0.04 2.71 2.67 1sb6A17 ASP 27 HB3 0.00 0.09 0.07 -0.04 2.70 2.82 1sb6A17 ALA 28 H 0.00 0.66 -0.18 -0.55 8.40 8.33 1sb6A17 ALA 28 HA 0.00 0.22 0.32 -0.75 4.34 4.13 1sb6A17 ALA 28 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1sb6A17 GLN 29 H 0.00 -0.01 -0.45 -0.55 8.47 7.46 1sb6A17 GLN 29 HA 0.00 0.16 0.60 -0.75 4.36 4.37 1sb6A17 GLN 29 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 1sb6A17 GLN 29 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 1sb6A17 GLN 29 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 1sb6A17 GLN 29 HG3 0.00 -0.05 -0.13 -0.04 2.39 2.16 1sb6A17 GLN 29 HE21 0.00 -0.13 0.00 -0.04 6.97 6.81 1sb6A17 GLN 29 HE22 0.00 0.02 0.01 -0.04 7.69 7.69 1sb6A17 ALA 30 H 0.00 0.48 -0.38 -0.55 8.40 7.96 1sb6A17 ALA 30 HA 0.00 0.12 0.76 -0.75 4.34 4.47 1sb6A17 ALA 30 HB3 0.00 -0.04 -0.08 -0.04 1.41 1.26 1sb6A17 THR 31 H 0.00 0.60 0.35 -0.55 8.28 8.69 1sb6A17 THR 31 HA 0.00 0.16 0.88 -0.75 4.39 4.68 1sb6A17 THR 31 HB 0.00 -0.03 0.17 -0.04 4.32 4.42 1sb6A17 THR 31 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 1sb6A17 VAL 32 H 0.00 0.22 0.19 -0.55 8.24 8.10 1sb6A17 VAL 32 HA 0.00 0.10 0.91 -0.75 4.13 4.38 1sb6A17 VAL 32 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 1sb6A17 VAL 32 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 1sb6A17 VAL 32 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 1sb6A17 GLN 33 H -0.00 0.64 0.18 -0.55 8.47 8.74 1sb6A17 GLN 33 HA -0.00 0.08 0.60 -0.75 4.36 4.28 1sb6A17 GLN 33 HB2 -0.00 -0.02 -0.24 -0.04 2.15 1.84 1sb6A17 GLN 33 HB3 -0.00 -0.04 0.09 -0.04 2.02 2.03 1sb6A17 GLN 33 HG2 -0.00 0.19 0.08 -0.04 2.40 2.63 1sb6A17 GLN 33 HG3 -0.00 -0.01 -0.07 -0.04 2.39 2.27 1sb6A17 GLN 33 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.95 1sb6A17 GLN 33 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 1sb6A17 VAL 34 H -0.00 0.22 0.09 -0.55 8.24 8.00 1sb6A17 VAL 34 HA -0.01 0.15 1.07 -0.75 4.13 4.58 1sb6A17 VAL 34 HB -0.01 -0.00 -0.01 -0.04 2.12 2.06 1sb6A17 VAL 34 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 1sb6A17 VAL 34 HG23 -0.02 0.03 -0.09 -0.04 0.95 0.83 1sb6A17 ASP 35 H -0.01 0.48 0.16 -0.55 8.40 8.49 1sb6A17 ASP 35 HA -0.01 0.13 0.71 -0.75 4.63 4.71 1sb6A17 ASP 35 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 1sb6A17 ASP 35 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.70 1sb6A17 LEU 36 H -0.01 0.34 -0.00 -0.55 8.37 8.16 1sb6A17 LEU 36 HA -0.01 0.10 0.41 -0.75 4.35 4.09 1sb6A17 LEU 36 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 1sb6A17 LEU 36 HB3 -0.00 0.07 0.07 -0.04 1.64 1.74 1sb6A17 LEU 36 HG -0.01 -0.06 -0.03 -0.04 1.64 1.51 1sb6A17 LEU 36 HD13 0.00 0.04 0.03 -0.04 0.93 0.96 1sb6A17 LEU 36 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 1sb6A17 THR 37 H -0.00 -0.01 -0.31 -0.55 8.28 7.41 1sb6A17 THR 37 HA -0.00 0.06 0.40 -0.75 4.39 4.10 1sb6A17 THR 37 HB -0.01 -0.01 -0.12 -0.04 4.32 4.14 1sb6A17 THR 37 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 1sb6A17 SER 38 H -0.01 0.44 -0.58 -0.55 8.46 7.76 1sb6A17 SER 38 HA -0.01 0.18 0.55 -0.75 4.49 4.45 1sb6A17 SER 38 HB2 -0.01 -0.09 0.11 -0.04 3.95 3.91 1sb6A17 SER 38 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 1sb6A17 LYS 39 H -0.02 0.06 0.13 -0.55 8.42 8.04 1sb6A17 LYS 39 HA -0.03 0.14 0.65 -0.75 4.32 4.32 1sb6A17 LYS 39 HB2 -0.03 -0.04 -0.03 -0.04 1.87 1.72 1sb6A17 LYS 39 HB3 -0.02 0.23 -0.17 -0.04 1.79 1.78 1sb6A17 LYS 39 HG2 -0.01 -0.09 -0.13 -0.04 1.46 1.19 1sb6A17 LYS 39 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1sb6A17 LYS 39 HD2 -0.01 0.11 -0.09 -0.04 1.69 1.66 1sb6A17 LYS 39 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 1sb6A17 LYS 39 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1sb6A17 LYS 39 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 1sb6A17 LYS 40 H -0.02 0.24 0.21 -0.55 8.42 8.29 1sb6A17 LYS 40 HA -0.03 0.22 1.05 -0.75 4.32 4.81 1sb6A17 LYS 40 HB2 -0.01 0.14 0.09 -0.04 1.87 2.05 1sb6A17 LYS 40 HB3 -0.01 -0.01 -0.00 -0.04 1.79 1.72 1sb6A17 LYS 40 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 1sb6A17 LYS 40 HG3 -0.01 -0.11 0.10 -0.04 1.46 1.40 1sb6A17 LYS 40 HD2 -0.01 -0.22 -0.21 -0.04 1.69 1.21 1sb6A17 LYS 40 HD3 -0.01 0.11 -0.40 -0.04 1.68 1.34 1sb6A17 LYS 40 HE2 -0.01 0.06 -0.10 -0.04 2.99 2.90 1sb6A17 LYS 40 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1sb6A17 VAL 41 H -0.02 0.84 0.36 -0.55 8.24 8.86 1sb6A17 VAL 41 HA -0.02 0.04 0.89 -0.75 4.13 4.29 1sb6A17 VAL 41 HB -0.03 -0.03 -0.14 -0.04 2.12 1.88 1sb6A17 VAL 41 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 1sb6A17 VAL 41 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.69 1sb6A17 THR 42 H -0.01 0.54 0.25 -0.55 8.28 8.52 1sb6A17 THR 42 HA -0.01 0.31 1.06 -0.75 4.39 5.00 1sb6A17 THR 42 HB -0.00 0.05 0.18 -0.04 4.32 4.51 1sb6A17 THR 42 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 1sb6A17 ILE 43 H -0.00 0.79 0.25 -0.55 8.25 8.74 1sb6A17 ILE 43 HA -0.00 0.13 0.88 -0.75 4.18 4.44 1sb6A17 ILE 43 HB -0.00 -0.06 0.02 -0.04 1.89 1.81 1sb6A17 ILE 43 HG12 -0.00 -0.05 -0.47 -0.04 1.49 0.93 1sb6A17 ILE 43 HG13 0.00 -0.01 -0.15 -0.04 1.21 1.01 1sb6A17 ILE 43 HG23 0.00 -0.00 -0.16 -0.04 0.93 0.72 1sb6A17 ILE 43 HD13 0.00 0.03 -0.06 -0.04 0.88 0.81 1sb6A17 THR 44 H 0.00 0.82 0.23 -0.55 8.28 8.79 1sb6A17 THR 44 HA -0.00 0.10 0.92 -0.75 4.39 4.66 1sb6A17 THR 44 HB 0.00 0.03 0.22 -0.04 4.32 4.52 1sb6A17 THR 44 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1sb6A17 SER 45 H 0.00 0.39 0.13 -0.55 8.46 8.44 1sb6A17 SER 45 HA 0.00 0.23 0.29 -0.75 4.49 4.26 1sb6A17 SER 45 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1sb6A17 SER 45 HB3 0.00 0.18 -0.00 -0.04 3.93 4.06 1sb6A17 ALA 46 H 0.00 0.13 0.16 -0.55 8.40 8.14 1sb6A17 ALA 46 HA 0.00 0.26 0.80 -0.75 4.34 4.65 1sb6A17 ALA 46 HB3 0.00 0.04 0.09 -0.04 1.41 1.49 1sb6A17 LEU 47 H 0.00 0.05 0.07 -0.55 8.37 7.95 1sb6A17 LEU 47 HA 0.00 0.25 0.62 -0.75 4.35 4.47 1sb6A17 LEU 47 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 1sb6A17 LEU 47 HB3 0.00 0.08 0.02 -0.04 1.64 1.70 1sb6A17 LEU 47 HG 0.00 -0.04 -0.19 -0.04 1.64 1.36 1sb6A17 LEU 47 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1sb6A17 LEU 47 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1sb6A17 GLY 48 H 0.00 0.10 -0.42 -0.55 8.43 7.56 1sb6A17 GLY 48 HA2 0.00 0.06 0.19 -0.51 4.01 3.75 1sb6A17 GLY 48 HA3 0.00 0.13 0.16 -0.51 4.01 3.79 1sb6A17 GLU 49 H 0.00 0.20 -0.33 -0.55 8.60 7.92 1sb6A17 GLU 49 HA 0.00 0.05 0.26 -0.75 4.29 3.85 1sb6A17 GLU 49 HB2 0.00 0.04 0.06 -0.04 2.09 2.15 1sb6A17 GLU 49 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1sb6A17 GLU 49 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 1sb6A17 GLU 49 HG3 0.00 -0.02 -0.00 -0.04 2.34 2.28 1sb6A17 GLU 50 H 0.00 0.20 -0.19 -0.55 8.60 8.07 1sb6A17 GLU 50 HA 0.00 0.07 0.43 -0.75 4.29 4.03 1sb6A17 GLU 50 HB2 0.00 0.06 0.18 -0.04 2.09 2.30 1sb6A17 GLU 50 HB3 0.00 0.02 -0.01 -0.04 1.99 1.95 1sb6A17 GLU 50 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 1sb6A17 GLU 50 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1sb6A17 GLN 51 H 0.00 0.57 -0.10 -0.55 8.47 8.39 1sb6A17 GLN 51 HA 0.00 0.07 0.28 -0.75 4.36 3.96 1sb6A17 GLN 51 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.08 1sb6A17 GLN 51 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 1sb6A17 GLN 51 HG2 0.00 0.01 0.00 -0.04 2.40 2.37 1sb6A17 GLN 51 HG3 0.00 0.03 0.08 -0.04 2.39 2.46 1sb6A17 GLN 51 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1sb6A17 GLN 51 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1sb6A17 LEU 52 H 0.01 0.74 -0.01 -0.55 8.37 8.56 1sb6A17 LEU 52 HA 0.01 -0.11 0.36 -0.75 4.35 3.86 1sb6A17 LEU 52 HB2 0.01 0.17 0.10 -0.04 1.64 1.88 1sb6A17 LEU 52 HB3 0.01 -0.04 -0.09 -0.04 1.64 1.48 1sb6A17 LEU 52 HG 0.01 -0.00 0.02 -0.04 1.64 1.62 1sb6A17 LEU 52 HD13 0.00 -0.03 -0.27 -0.04 0.93 0.59 1sb6A17 LEU 52 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1sb6A17 ARG 53 H 0.01 0.55 -0.34 -0.55 8.46 8.12 1sb6A17 ARG 53 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1sb6A17 ARG 53 HB2 0.01 0.11 0.22 -0.04 1.90 2.20 1sb6A17 ARG 53 HB3 0.01 0.04 0.13 -0.04 1.80 1.94 1sb6A17 ARG 53 HG2 0.00 -0.02 0.02 -0.04 1.67 1.62 1sb6A17 ARG 53 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 1sb6A17 ARG 53 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1sb6A17 ARG 53 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1sb6A17 THR 54 H 0.01 0.45 -0.12 -0.55 8.28 8.07 1sb6A17 THR 54 HA 0.01 0.05 0.52 -0.75 4.39 4.22 1sb6A17 THR 54 HB 0.01 0.07 0.16 -0.04 4.32 4.51 1sb6A17 THR 54 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 1sb6A17 ALA 55 H 0.01 0.73 0.05 -0.55 8.40 8.65 1sb6A17 ALA 55 HA 0.01 0.04 0.24 -0.75 4.34 3.88 1sb6A17 ALA 55 HB3 0.02 -0.01 -0.08 -0.04 1.41 1.29 1sb6A17 ILE 56 H 0.03 0.58 0.05 -0.55 8.25 8.36 1sb6A17 ILE 56 HA 0.10 -0.09 0.43 -0.75 4.18 3.86 1sb6A17 ILE 56 HB 0.03 0.22 0.07 -0.04 1.89 2.17 1sb6A17 ILE 56 HG12 0.04 -0.11 -0.03 -0.04 1.49 1.35 1sb6A17 ILE 56 HG13 0.03 -0.04 0.06 -0.04 1.21 1.22 1sb6A17 ILE 56 HG23 0.08 -0.03 -0.08 -0.04 0.93 0.86 1sb6A17 ILE 56 HD13 0.01 -0.00 -0.17 -0.04 0.88 0.68 1sb6A17 ALA 57 H 0.02 0.42 -0.30 -0.55 8.40 8.00 1sb6A17 ALA 57 HA 0.02 -0.07 0.38 -0.75 4.34 3.92 1sb6A17 ALA 57 HB3 0.01 0.03 0.16 -0.04 1.41 1.57 1sb6A17 SER 58 H 0.01 0.56 -0.26 -0.55 8.46 8.23 1sb6A17 SER 58 HA -0.01 -0.01 0.39 -0.75 4.49 4.11 1sb6A17 SER 58 HB2 0.00 0.05 0.11 -0.04 3.95 4.07 1sb6A17 SER 58 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 1sb6A17 ALA 59 H -0.01 0.36 -0.21 -0.55 8.40 7.99 1sb6A17 ALA 59 HA -0.08 0.04 0.57 -0.75 4.34 4.11 1sb6A17 ALA 59 HB3 -0.15 -0.05 0.00 -0.04 1.41 1.17 1sb6A17 GLY 60 H -0.03 0.57 0.08 -0.55 8.43 8.51 1sb6A17 GLY 60 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 1sb6A17 GLY 60 HA3 -0.04 0.13 0.65 -0.51 4.01 4.24 1sb6A17 HIS 61 H 0.11 0.19 0.06 -0.55 8.41 8.23 1sb6A17 HIS 61 HA 0.00 0.20 0.73 -0.75 4.63 4.81 1sb6A17 HIS 61 HB2 0.00 -0.01 -0.00 -0.04 3.26 3.21 1sb6A17 HIS 61 HB3 0.00 -0.06 -0.19 -0.04 3.20 2.90 1sb6A17 HIS 61 HD2 0.00 -0.00 -0.10 -0.04 6.97 6.82 1sb6A17 HIS 61 HE1 0.00 -0.09 -0.25 -0.04 7.75 7.36 1sb6A17 GLU 62 H 0.10 0.18 0.03 -0.55 8.60 8.36 1sb6A17 GLU 62 HA 0.03 0.17 0.34 -0.75 4.29 4.08 1sb6A17 GLU 62 HB2 0.02 -0.06 0.18 -0.04 2.09 2.20 1sb6A17 GLU 62 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 1sb6A17 GLU 62 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 1sb6A17 GLU 62 HG3 0.04 0.04 -0.08 -0.04 2.34 2.29 1sb6A17 VAL 63 H 0.04 0.54 -0.17 -0.55 8.24 8.09 1sb6A17 VAL 63 HA -0.02 0.18 0.62 -0.75 4.13 4.16 1sb6A17 VAL 63 HB 0.01 0.03 0.00 -0.04 2.12 2.12 1sb6A17 VAL 63 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 1sb6A17 VAL 63 HG23 -0.03 -0.02 -0.19 -0.04 0.95 0.67 1sb6A17 GLU 64 H -0.01 0.70 0.28 -0.55 8.60 9.02 1sb6A17 GLU 64 HA -0.00 0.18 0.48 -0.75 4.29 4.19 1sb6A17 GLU 64 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1sb6A17 GLU 64 HB3 -0.00 -0.00 0.10 -0.04 1.99 2.05 1sb6A17 GLU 64 HG2 0.00 0.17 -0.43 -0.04 2.34 2.04 1sb6A17 GLU 64 HG3 0.00 0.02 -0.12 -0.04 2.34 2.20