============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 50 1.000 9.082 5.854 1.863 -99.200 -91.000 PHE 74 1.000 7.320 0.727 0.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjoA12 MET 1 HA 0.02 -0.04 0.22 -0.75 4.52 3.96 1qjoA12 MET 1 HB2 0.01 -0.10 0.12 -0.04 2.15 2.15 1qjoA12 MET 1 HB3 0.02 -0.01 0.01 -0.04 2.03 2.00 1qjoA12 MET 1 HG2 0.01 0.01 0.05 -0.04 2.63 2.65 1qjoA12 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.56 1qjoA12 MET 1 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 1qjoA12 VAL 2 H 0.02 0.08 0.11 -0.55 8.24 7.89 1qjoA12 VAL 2 HA 0.06 0.12 0.82 -0.75 4.13 4.37 1qjoA12 VAL 2 HB 0.06 0.01 0.13 -0.04 2.12 2.28 1qjoA12 VAL 2 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 1qjoA12 VAL 2 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.83 1qjoA12 LYS 3 H 0.11 0.52 0.37 -0.55 8.42 8.87 1qjoA12 LYS 3 HA 0.03 0.14 0.85 -0.75 4.32 4.59 1qjoA12 LYS 3 HB2 0.34 0.05 -0.10 -0.04 1.87 2.11 1qjoA12 LYS 3 HB3 0.15 0.00 0.08 -0.04 1.79 1.97 1qjoA12 LYS 3 HG2 0.11 -0.03 -0.28 -0.04 1.46 1.22 1qjoA12 LYS 3 HG3 0.21 -0.06 -0.05 -0.04 1.46 1.52 1qjoA12 LYS 3 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.60 1qjoA12 LYS 3 HD3 0.01 0.14 0.10 -0.04 1.68 1.89 1qjoA12 LYS 3 HE2 0.03 0.08 -0.08 -0.04 2.99 2.98 1qjoA12 LYS 3 HE3 0.05 -0.05 -0.02 -0.04 2.99 2.92 1qjoA12 GLU 4 H -0.05 0.14 0.18 -0.55 8.60 8.32 1qjoA12 GLU 4 HA -0.03 0.16 0.98 -0.75 4.29 4.65 1qjoA12 GLU 4 HB2 -0.06 0.03 0.08 -0.04 2.09 2.10 1qjoA12 GLU 4 HB3 -0.04 0.02 -0.02 -0.04 1.99 1.91 1qjoA12 GLU 4 HG2 -0.11 -0.04 0.10 -0.04 2.34 2.25 1qjoA12 GLU 4 HG3 -0.11 -0.01 -0.18 -0.04 2.34 2.00 1qjoA12 VAL 5 H -0.12 0.43 0.27 -0.55 8.24 8.27 1qjoA12 VAL 5 HA -0.07 0.11 0.83 -0.75 4.13 4.24 1qjoA12 VAL 5 HB -0.37 -0.18 0.07 -0.04 2.12 1.59 1qjoA12 VAL 5 HG13 -0.24 0.01 -0.20 -0.04 0.97 0.50 1qjoA12 VAL 5 HG23 -1.59 -0.02 -0.46 -0.04 0.95 -1.16 1qjoA12 ASN 6 H -0.04 0.14 0.08 -0.55 8.53 8.17 1qjoA12 ASN 6 HA -0.04 0.25 0.89 -0.75 4.76 5.10 1qjoA12 ASN 6 HB2 -0.02 0.10 -0.05 -0.04 2.88 2.86 1qjoA12 ASN 6 HB3 -0.04 -0.03 -0.06 -0.04 2.79 2.62 1qjoA12 ASN 6 HD21 -0.01 0.15 -0.16 -0.04 7.03 6.97 1qjoA12 ASN 6 HD22 -0.00 -0.07 -0.19 -0.04 7.74 7.45 1qjoA12 VAL 7 H -0.01 0.31 0.04 -0.55 8.24 8.03 1qjoA12 VAL 7 HA 0.01 0.20 0.67 -0.75 4.13 4.25 1qjoA12 VAL 7 HB -0.00 0.05 -0.12 -0.04 2.12 2.01 1qjoA12 VAL 7 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 1qjoA12 VAL 7 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1qjoA12 PRO 8 HA 0.01 0.17 0.69 -0.51 4.44 4.81 1qjoA12 PRO 8 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1qjoA12 PRO 8 HB3 0.04 0.09 0.07 -0.04 2.02 2.18 1qjoA12 PRO 8 HG2 0.02 -0.05 -0.05 -0.04 2.03 1.91 1qjoA12 PRO 8 HG3 0.04 0.19 -0.01 -0.04 2.03 2.20 1qjoA12 PRO 8 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 1qjoA12 PRO 8 HD3 0.04 0.30 0.24 -0.04 3.65 4.18 1qjoA12 ASP 9 H 0.01 0.21 0.11 -0.55 8.40 8.18 1qjoA12 ASP 9 HA 0.01 0.03 0.41 -0.75 4.63 4.32 1qjoA12 ASP 9 HB2 0.01 0.03 0.22 -0.04 2.71 2.93 1qjoA12 ASP 9 HB3 0.01 0.06 0.15 -0.04 2.70 2.87 1qjoA12 ILE 10 H 0.01 0.65 0.18 -0.55 8.25 8.54 1qjoA12 ILE 10 HA 0.01 0.20 0.52 -0.75 4.18 4.15 1qjoA12 ILE 10 HB 0.01 0.13 0.14 -0.04 1.89 2.12 1qjoA12 ILE 10 HG12 0.01 -0.09 0.01 -0.04 1.49 1.38 1qjoA12 ILE 10 HG13 0.01 0.04 -0.08 -0.04 1.21 1.14 1qjoA12 ILE 10 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 1qjoA12 ILE 10 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1qjoA12 GLY 11 H 0.01 0.43 -0.97 -0.55 8.43 7.35 1qjoA12 GLY 11 HA2 0.00 0.09 0.33 -0.51 4.01 3.92 1qjoA12 GLY 11 HA3 0.00 -0.02 0.21 -0.51 4.01 3.69 1qjoA12 GLY 12 H 0.00 -0.22 -0.24 -0.55 8.43 7.43 1qjoA12 GLY 12 HA2 0.00 0.09 0.26 -0.51 4.01 3.85 1qjoA12 GLY 12 HA3 0.00 0.16 0.69 -0.51 4.01 4.35 1qjoA12 ASP 13 H 0.00 -0.20 0.06 -0.55 8.40 7.71 1qjoA12 ASP 13 HA 0.00 -0.05 0.40 -0.75 4.63 4.23 1qjoA12 ASP 13 HB2 0.00 0.09 -0.15 -0.04 2.71 2.61 1qjoA12 ASP 13 HB3 0.00 0.10 0.13 -0.04 2.70 2.89 1qjoA12 GLU 14 H 0.00 0.47 -0.17 -0.55 8.60 8.36 1qjoA12 GLU 14 HA 0.00 0.06 0.60 -0.75 4.29 4.20 1qjoA12 GLU 14 HB2 0.00 -0.00 -0.05 -0.04 2.09 2.00 1qjoA12 GLU 14 HB3 0.00 0.04 0.21 -0.04 1.99 2.20 1qjoA12 GLU 14 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 1qjoA12 GLU 14 HG3 0.00 0.00 0.08 -0.04 2.34 2.38 1qjoA12 VAL 15 H 0.00 0.33 0.09 -0.55 8.24 8.12 1qjoA12 VAL 15 HA 0.00 0.25 0.96 -0.75 4.13 4.59 1qjoA12 VAL 15 HB 0.00 0.08 0.09 -0.04 2.12 2.26 1qjoA12 VAL 15 HG13 0.00 -0.05 -0.35 -0.04 0.97 0.53 1qjoA12 VAL 15 HG23 0.00 -0.04 -0.17 -0.04 0.95 0.70 1qjoA12 GLU 16 H 0.00 0.47 0.26 -0.55 8.60 8.78 1qjoA12 GLU 16 HA 0.00 0.28 0.73 -0.75 4.29 4.55 1qjoA12 GLU 16 HB2 0.00 0.02 -0.19 -0.04 2.09 1.88 1qjoA12 GLU 16 HB3 0.00 0.02 -0.16 -0.04 1.99 1.81 1qjoA12 GLU 16 HG2 0.00 0.00 -0.17 -0.04 2.34 2.14 1qjoA12 GLU 16 HG3 0.00 -0.10 -0.43 -0.04 2.34 1.78 1qjoA12 VAL 17 H 0.01 0.50 0.30 -0.55 8.24 8.50 1qjoA12 VAL 17 HA 0.01 0.22 0.99 -0.75 4.13 4.59 1qjoA12 VAL 17 HB 0.01 0.00 0.30 -0.04 2.12 2.39 1qjoA12 VAL 17 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 1qjoA12 VAL 17 HG23 0.01 0.05 -0.19 -0.04 0.95 0.77 1qjoA12 THR 18 H 0.01 0.52 0.26 -0.55 8.28 8.53 1qjoA12 THR 18 HA 0.00 0.13 0.65 -0.75 4.39 4.42 1qjoA12 THR 18 HB 0.00 0.03 -0.06 -0.04 4.32 4.25 1qjoA12 THR 18 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1qjoA12 GLU 19 H 0.01 0.19 0.15 -0.55 8.60 8.40 1qjoA12 GLU 19 HA 0.01 0.26 1.00 -0.75 4.29 4.79 1qjoA12 GLU 19 HB2 0.00 -0.07 0.15 -0.04 2.09 2.14 1qjoA12 GLU 19 HB3 0.00 0.04 -0.00 -0.04 1.99 1.99 1qjoA12 GLU 19 HG2 0.00 0.01 -0.05 -0.04 2.34 2.26 1qjoA12 GLU 19 HG3 0.00 0.08 -0.04 -0.04 2.34 2.35 1qjoA12 VAL 20 H 0.01 0.25 -0.03 -0.55 8.24 7.92 1qjoA12 VAL 20 HA 0.01 0.05 0.62 -0.75 4.13 4.06 1qjoA12 VAL 20 HB 0.01 -0.05 -0.03 -0.04 2.12 2.01 1qjoA12 VAL 20 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1qjoA12 VAL 20 HG23 0.02 0.04 -0.02 -0.04 0.95 0.95 1qjoA12 MET 21 H 0.01 0.35 0.09 -0.55 8.47 8.37 1qjoA12 MET 21 HA -0.00 -0.06 0.24 -0.75 4.52 3.94 1qjoA12 MET 21 HB2 0.01 0.22 -0.30 -0.04 2.15 2.04 1qjoA12 MET 21 HB3 -0.00 0.02 -0.11 -0.04 2.03 1.90 1qjoA12 MET 21 HG2 0.01 0.07 -0.04 -0.04 2.63 2.62 1qjoA12 MET 21 HG3 0.00 -0.11 -0.27 -0.04 2.56 2.15 1qjoA12 MET 21 HE3 0.00 -0.02 -0.05 -0.04 2.10 1.99 1qjoA12 VAL 22 H 0.01 0.32 -0.20 -0.55 8.24 7.81 1qjoA12 VAL 22 HA -0.02 0.10 0.78 -0.75 4.13 4.24 1qjoA12 VAL 22 HB -0.06 -0.06 -0.05 -0.04 2.12 1.91 1qjoA12 VAL 22 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 1qjoA12 VAL 22 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.90 1qjoA12 LYS 23 H -0.02 0.09 0.08 -0.55 8.42 8.02 1qjoA12 LYS 23 HA 0.02 0.19 0.70 -0.75 4.32 4.47 1qjoA12 LYS 23 HB2 -0.01 0.03 -0.06 -0.04 1.87 1.80 1qjoA12 LYS 23 HB3 0.01 -0.11 0.11 -0.04 1.79 1.76 1qjoA12 LYS 23 HG2 0.01 0.03 -0.13 -0.04 1.46 1.33 1qjoA12 LYS 23 HG3 0.00 0.01 -0.61 -0.04 1.46 0.82 1qjoA12 LYS 23 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1qjoA12 LYS 23 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1qjoA12 LYS 23 HE2 -0.01 0.06 -0.09 -0.04 2.99 2.92 1qjoA12 LYS 23 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1qjoA12 VAL 24 H 0.01 0.16 0.06 -0.55 8.24 7.92 1qjoA12 VAL 24 HA 0.02 0.11 0.31 -0.75 4.13 3.81 1qjoA12 VAL 24 HB 0.01 -0.04 0.20 -0.04 2.12 2.25 1qjoA12 VAL 24 HG13 0.01 0.06 0.04 -0.04 0.97 1.05 1qjoA12 VAL 24 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 1qjoA12 GLY 25 H -0.03 0.25 0.55 -0.55 8.43 8.66 1qjoA12 GLY 25 HA2 -0.02 0.16 0.83 -0.51 4.01 4.47 1qjoA12 GLY 25 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 1qjoA12 ASP 26 H -0.06 0.44 0.32 -0.55 8.40 8.54 1qjoA12 ASP 26 HA -0.06 0.13 0.88 -0.75 4.63 4.83 1qjoA12 ASP 26 HB2 -0.06 0.16 0.24 -0.04 2.71 3.01 1qjoA12 ASP 26 HB3 -0.07 0.09 -0.01 -0.04 2.70 2.67 1qjoA12 LYS 27 H -0.08 0.18 0.19 -0.55 8.42 8.15 1qjoA12 LYS 27 HA -0.13 0.06 0.47 -0.75 4.32 3.97 1qjoA12 LYS 27 HB2 -0.07 0.02 0.13 -0.04 1.87 1.90 1qjoA12 LYS 27 HB3 -0.07 0.01 0.13 -0.04 1.79 1.82 1qjoA12 LYS 27 HG2 -0.04 0.02 0.11 -0.04 1.46 1.50 1qjoA12 LYS 27 HG3 -0.05 0.02 0.20 -0.04 1.46 1.59 1qjoA12 LYS 27 HD2 -0.07 -0.06 0.08 -0.04 1.69 1.60 1qjoA12 LYS 27 HD3 -0.05 0.02 0.12 -0.04 1.68 1.73 1qjoA12 LYS 27 HE2 -0.03 0.03 0.04 -0.04 2.99 2.98 1qjoA12 LYS 27 HE3 -0.03 0.01 0.06 -0.04 2.99 2.99 1qjoA12 VAL 28 H -0.28 0.43 0.62 -0.55 8.24 8.46 1qjoA12 VAL 28 HA -0.17 0.07 0.73 -0.75 4.13 4.01 1qjoA12 VAL 28 HB -0.80 -0.05 -0.13 -0.04 2.12 1.10 1qjoA12 VAL 28 HG13 -0.21 0.01 -0.29 -0.04 0.97 0.44 1qjoA12 VAL 28 HG23 -0.30 0.05 -0.17 -0.04 0.95 0.49 1qjoA12 ALA 29 H -0.10 0.23 0.18 -0.55 8.40 8.16 1qjoA12 ALA 29 HA -0.12 0.10 0.92 -0.75 4.34 4.48 1qjoA12 ALA 29 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 1qjoA12 ALA 30 H -0.02 0.01 -0.08 -0.55 8.40 7.76 1qjoA12 ALA 30 HA 0.02 0.28 0.43 -0.75 4.34 4.31 1qjoA12 ALA 30 HB3 0.04 -0.01 0.01 -0.04 1.41 1.40 1qjoA12 GLU 31 H 0.02 0.18 0.11 -0.55 8.60 8.37 1qjoA12 GLU 31 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 1qjoA12 GLU 31 HB2 -0.00 0.25 0.23 -0.04 2.09 2.53 1qjoA12 GLU 31 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 1qjoA12 GLU 31 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.24 1qjoA12 GLU 31 HG3 0.01 -0.03 -0.38 -0.04 2.34 1.91 1qjoA12 GLN 32 H -0.00 0.37 -0.65 -0.55 8.47 7.64 1qjoA12 GLN 32 HA -0.01 0.11 0.73 -0.75 4.36 4.44 1qjoA12 GLN 32 HB2 -0.02 0.01 0.02 -0.04 2.15 2.11 1qjoA12 GLN 32 HB3 -0.03 0.09 0.08 -0.04 2.02 2.13 1qjoA12 GLN 32 HG2 -0.01 -0.14 0.12 -0.04 2.40 2.32 1qjoA12 GLN 32 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.36 1qjoA12 GLN 32 HE21 -0.06 0.14 0.07 -0.04 6.97 7.08 1qjoA12 GLN 32 HE22 -0.05 -0.05 0.07 -0.04 7.69 7.62 1qjoA12 SER 33 H -0.00 0.14 0.12 -0.55 8.46 8.17 1qjoA12 SER 33 HA 0.01 0.04 0.50 -0.75 4.49 4.28 1qjoA12 SER 33 HB2 0.01 -0.01 -0.13 -0.04 3.95 3.78 1qjoA12 SER 33 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1qjoA12 LEU 34 H 0.02 0.67 0.43 -0.55 8.37 8.94 1qjoA12 LEU 34 HA 0.03 0.12 0.67 -0.75 4.35 4.41 1qjoA12 LEU 34 HB2 0.06 0.14 -0.16 -0.04 1.64 1.64 1qjoA12 LEU 34 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.55 1qjoA12 LEU 34 HG 0.07 -0.01 -0.28 -0.04 1.64 1.37 1qjoA12 LEU 34 HD13 0.18 0.05 -0.19 -0.04 0.93 0.93 1qjoA12 LEU 34 HD23 0.16 -0.01 -0.14 -0.04 0.89 0.87 1qjoA12 ILE 35 H 0.03 0.42 0.29 -0.55 8.25 8.43 1qjoA12 ILE 35 HA 0.02 0.12 0.81 -0.75 4.18 4.38 1qjoA12 ILE 35 HB 0.02 -0.00 -0.08 -0.04 1.89 1.79 1qjoA12 ILE 35 HG12 0.02 -0.04 -0.27 -0.04 1.49 1.15 1qjoA12 ILE 35 HG13 0.02 0.02 -0.20 -0.04 1.21 1.01 1qjoA12 ILE 35 HG23 0.04 -0.01 -0.32 -0.04 0.93 0.60 1qjoA12 ILE 35 HD13 0.04 0.01 -0.07 -0.04 0.88 0.81 1qjoA12 THR 36 H 0.01 0.57 0.29 -0.55 8.28 8.60 1qjoA12 THR 36 HA 0.01 0.12 0.94 -0.75 4.39 4.71 1qjoA12 THR 36 HB 0.01 -0.36 0.31 -0.04 4.32 4.24 1qjoA12 THR 36 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 1qjoA12 VAL 37 H 0.01 0.77 0.41 -0.55 8.24 8.88 1qjoA12 VAL 37 HA 0.01 0.11 1.18 -0.75 4.13 4.68 1qjoA12 VAL 37 HB 0.01 0.08 -0.01 -0.04 2.12 2.15 1qjoA12 VAL 37 HG13 0.01 -0.02 -0.39 -0.04 0.97 0.52 1qjoA12 VAL 37 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 1qjoA12 GLU 38 H 0.00 0.43 0.23 -0.55 8.60 8.71 1qjoA12 GLU 38 HA 0.00 0.24 0.92 -0.75 4.29 4.69 1qjoA12 GLU 38 HB2 0.00 -0.06 -0.22 -0.04 2.09 1.77 1qjoA12 GLU 38 HB3 0.00 0.05 -0.02 -0.04 1.99 1.99 1qjoA12 GLU 38 HG2 0.00 0.10 -0.03 -0.04 2.34 2.37 1qjoA12 GLU 38 HG3 0.00 0.20 -0.02 -0.04 2.34 2.48 1qjoA12 GLY 39 H 0.00 0.19 0.02 -0.55 8.43 8.10 1qjoA12 GLY 39 HA2 0.00 0.13 0.61 -0.51 4.01 4.24 1qjoA12 GLY 39 HA3 0.00 0.02 0.39 -0.51 4.01 3.91 1qjoA12 ASP 40 H 0.00 0.13 0.04 -0.55 8.40 8.03 1qjoA12 ASP 40 HA 0.00 0.22 0.79 -0.75 4.63 4.89 1qjoA12 ASP 40 HB2 0.00 0.08 -0.03 -0.04 2.71 2.71 1qjoA12 ASP 40 HB3 0.00 0.04 0.17 -0.04 2.70 2.87 1qjoA12 LYS 41 H 0.00 0.12 0.14 -0.55 8.42 8.12 1qjoA12 LYS 41 HA 0.00 0.02 0.39 -0.75 4.32 3.97 1qjoA12 LYS 41 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1qjoA12 LYS 41 HB3 0.00 0.03 0.03 -0.04 1.79 1.81 1qjoA12 LYS 41 HG2 0.00 -0.07 0.14 -0.04 1.46 1.49 1qjoA12 LYS 41 HG3 0.00 0.04 0.06 -0.04 1.46 1.52 1qjoA12 LYS 41 HD2 0.00 0.02 0.07 -0.04 1.69 1.74 1qjoA12 LYS 41 HD3 0.00 -0.01 0.12 -0.04 1.68 1.76 1qjoA12 LYS 41 HE2 0.00 -0.02 0.07 -0.04 2.99 3.00 1qjoA12 LYS 41 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1qjoA12 ALA 42 H 0.00 0.11 -0.20 -0.55 8.40 7.77 1qjoA12 ALA 42 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1qjoA12 ALA 42 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1qjoA12 SER 43 H 0.00 0.11 0.17 -0.55 8.46 8.20 1qjoA12 SER 43 HA 0.00 0.09 0.70 -0.75 4.49 4.53 1qjoA12 SER 43 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 1qjoA12 SER 43 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 1qjoA12 MET 44 H 0.00 0.68 0.44 -0.55 8.47 9.05 1qjoA12 MET 44 HA 0.00 0.14 0.82 -0.75 4.52 4.73 1qjoA12 MET 44 HB2 0.01 0.04 0.03 -0.04 2.15 2.18 1qjoA12 MET 44 HB3 0.01 0.00 0.09 -0.04 2.03 2.08 1qjoA12 MET 44 HG2 0.00 0.01 -0.12 -0.04 2.63 2.48 1qjoA12 MET 44 HG3 0.00 -0.02 -0.79 -0.04 2.56 1.71 1qjoA12 MET 44 HE3 0.00 0.02 -0.11 -0.04 2.10 1.97 1qjoA12 GLU 45 H 0.01 0.21 0.20 -0.55 8.60 8.46 1qjoA12 GLU 45 HA 0.01 0.08 1.10 -0.75 4.29 4.72 1qjoA12 GLU 45 HB2 0.01 0.01 -0.00 -0.04 2.09 2.06 1qjoA12 GLU 45 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 1qjoA12 GLU 45 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1qjoA12 GLU 45 HG3 0.01 -0.00 -0.29 -0.04 2.34 2.02 1qjoA12 VAL 46 H 0.01 0.58 0.32 -0.55 8.24 8.60 1qjoA12 VAL 46 HA 0.02 0.18 0.91 -0.75 4.13 4.49 1qjoA12 VAL 46 HB 0.02 0.00 0.26 -0.04 2.12 2.36 1qjoA12 VAL 46 HG13 0.03 0.02 -0.05 -0.04 0.97 0.92 1qjoA12 VAL 46 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1qjoA12 PRO 47 HA 0.02 0.06 0.88 -0.51 4.44 4.89 1qjoA12 PRO 47 HB2 0.02 -0.03 -0.10 -0.04 2.28 2.13 1qjoA12 PRO 47 HB3 0.02 0.01 -0.21 -0.04 2.02 1.80 1qjoA12 PRO 47 HG2 0.03 0.02 -0.19 -0.04 2.03 1.85 1qjoA12 PRO 47 HG3 0.02 0.05 -0.07 -0.04 2.03 1.99 1qjoA12 PRO 47 HD2 0.02 0.05 0.16 -0.04 3.68 3.88 1qjoA12 PRO 47 HD3 0.02 0.18 -0.04 -0.04 3.65 3.77 1qjoA12 ALA 48 H 0.03 0.60 0.13 -0.55 8.40 8.61 1qjoA12 ALA 48 HA 0.11 0.09 0.36 -0.75 4.34 4.15 1qjoA12 ALA 48 HB3 0.01 0.07 -0.20 -0.04 1.41 1.26 1qjoA12 PRO 49 HA 0.10 -0.02 0.27 -0.51 4.44 4.27 1qjoA12 PRO 49 HB2 0.17 -0.01 -0.02 -0.04 2.28 2.38 1qjoA12 PRO 49 HB3 0.08 0.00 0.05 -0.04 2.02 2.12 1qjoA12 PRO 49 HG2 0.25 -0.03 0.03 -0.04 2.03 2.23 1qjoA12 PRO 49 HG3 0.07 0.30 0.12 -0.04 2.03 2.48 1qjoA12 PRO 49 HD2 0.14 0.04 0.20 -0.04 3.68 4.03 1qjoA12 PRO 49 HD3 0.08 0.21 0.25 -0.04 3.65 4.15 1qjoA12 PHE 50 H 0.24 0.10 -0.62 -0.55 8.34 7.51 1qjoA12 PHE 50 HA 0.05 0.07 0.48 -0.75 4.62 4.46 1qjoA12 PHE 50 HB2 0.05 -0.02 0.14 -0.04 3.15 3.27 1qjoA12 PHE 50 HB3 0.04 0.03 -0.35 -0.04 3.06 2.74 1qjoA12 PHE 50 HD2 0.07 -0.11 -0.03 -0.04 7.28 7.16 1qjoA12 PHE 50 HE2 0.01 0.03 -0.05 -0.04 7.38 7.33 1qjoA12 PHE 50 HZ 0.17 -0.12 -0.18 -0.04 7.32 7.15 1qjoA12 ALA 51 H 0.12 0.12 0.13 -0.55 8.40 8.22 1qjoA12 ALA 51 HA -0.27 0.37 1.12 -0.75 4.34 4.81 1qjoA12 ALA 51 HB3 -0.03 -0.03 0.12 -0.04 1.41 1.42 1qjoA12 GLY 52 H -0.23 0.56 0.37 -0.55 8.43 8.58 1qjoA12 GLY 52 HA2 -0.16 0.09 0.68 -0.51 4.01 4.11 1qjoA12 GLY 52 HA3 -0.12 -0.13 0.41 -0.51 4.01 3.67 1qjoA12 VAL 53 H -0.16 0.49 0.38 -0.55 8.24 8.40 1qjoA12 VAL 53 HA -0.32 0.26 0.97 -0.75 4.13 4.28 1qjoA12 VAL 53 HB -0.08 -0.00 -0.08 -0.04 2.12 1.91 1qjoA12 VAL 53 HG13 -0.10 -0.05 -0.33 -0.04 0.97 0.46 1qjoA12 VAL 53 HG23 -0.08 0.02 -0.09 -0.04 0.95 0.76 1qjoA12 VAL 54 H -0.20 0.26 0.26 -0.55 8.24 8.01 1qjoA12 VAL 54 HA 0.17 0.14 0.71 -0.75 4.13 4.39 1qjoA12 VAL 54 HB -0.01 -0.03 -0.00 -0.04 2.12 2.03 1qjoA12 VAL 54 HG13 0.19 0.00 -0.34 -0.04 0.97 0.79 1qjoA12 VAL 54 HG23 -0.18 0.04 -0.13 -0.04 0.95 0.64 1qjoA12 LYS 55 H 0.21 0.63 0.41 -0.55 8.42 9.12 1qjoA12 LYS 55 HA 0.04 0.13 0.81 -0.75 4.32 4.55 1qjoA12 LYS 55 HB2 0.09 -0.07 -0.12 -0.04 1.87 1.72 1qjoA12 LYS 55 HB3 0.09 0.04 0.04 -0.04 1.79 1.92 1qjoA12 LYS 55 HG2 0.04 0.01 -0.10 -0.04 1.46 1.37 1qjoA12 LYS 55 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.43 1qjoA12 LYS 55 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 1qjoA12 LYS 55 HD3 0.05 0.01 -0.08 -0.04 1.68 1.61 1qjoA12 LYS 55 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.89 1qjoA12 LYS 55 HE3 0.03 0.03 -0.07 -0.04 2.99 2.95 1qjoA12 GLU 56 H 0.09 0.35 0.31 -0.55 8.60 8.81 1qjoA12 GLU 56 HA 0.04 0.16 0.77 -0.75 4.29 4.51 1qjoA12 GLU 56 HB2 0.03 0.09 -0.06 -0.04 2.09 2.11 1qjoA12 GLU 56 HB3 0.04 -0.04 0.01 -0.04 1.99 1.96 1qjoA12 GLU 56 HG2 0.02 -0.03 -0.23 -0.04 2.34 2.05 1qjoA12 GLU 56 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 1qjoA12 LEU 57 H 0.03 0.28 0.23 -0.55 8.37 8.36 1qjoA12 LEU 57 HA 0.02 0.11 0.79 -0.75 4.35 4.51 1qjoA12 LEU 57 HB2 0.03 0.10 0.10 -0.04 1.64 1.83 1qjoA12 LEU 57 HB3 0.06 -0.02 -0.26 -0.04 1.64 1.38 1qjoA12 LEU 57 HG 0.02 0.03 -0.13 -0.04 1.64 1.52 1qjoA12 LEU 57 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.85 1qjoA12 LEU 57 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1qjoA12 LYS 58 H 0.00 0.39 0.16 -0.55 8.42 8.42 1qjoA12 LYS 58 HA 0.01 0.18 0.83 -0.75 4.32 4.58 1qjoA12 LYS 58 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1qjoA12 LYS 58 HB3 0.00 -0.01 0.15 -0.04 1.79 1.90 1qjoA12 LYS 58 HG2 0.01 0.24 -0.30 -0.04 1.46 1.36 1qjoA12 LYS 58 HG3 0.01 -0.14 -0.52 -0.04 1.46 0.76 1qjoA12 LYS 58 HD2 0.00 0.00 -0.05 -0.04 1.69 1.60 1qjoA12 LYS 58 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 1qjoA12 LYS 58 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1qjoA12 LYS 58 HE3 0.01 -0.02 -0.16 -0.04 2.99 2.78 1qjoA12 VAL 59 H 0.01 0.21 -0.14 -0.55 8.24 7.77 1qjoA12 VAL 59 HA 0.01 0.10 0.67 -0.75 4.13 4.16 1qjoA12 VAL 59 HB 0.01 0.01 0.00 -0.04 2.12 2.09 1qjoA12 VAL 59 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.83 1qjoA12 VAL 59 HG23 0.02 -0.04 -0.13 -0.04 0.95 0.76 1qjoA12 ASN 60 H 0.01 0.13 0.10 -0.55 8.53 8.22 1qjoA12 ASN 60 HA 0.01 0.20 0.76 -0.75 4.76 4.98 1qjoA12 ASN 60 HB2 0.01 -0.02 -0.14 -0.04 2.88 2.69 1qjoA12 ASN 60 HB3 0.01 0.06 -0.01 -0.04 2.79 2.81 1qjoA12 ASN 60 HD21 0.01 0.02 -0.15 -0.04 7.03 6.87 1qjoA12 ASN 60 HD22 0.01 -0.00 -0.16 -0.04 7.74 7.55 1qjoA12 VAL 61 H 0.01 0.21 0.12 -0.55 8.24 8.03 1qjoA12 VAL 61 HA 0.01 0.11 0.79 -0.75 4.13 4.29 1qjoA12 VAL 61 HB 0.01 0.02 0.24 -0.04 2.12 2.34 1qjoA12 VAL 61 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.76 1qjoA12 VAL 61 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 1qjoA12 GLY 62 H 0.01 0.36 0.47 -0.55 8.43 8.72 1qjoA12 GLY 62 HA2 0.00 0.13 0.68 -0.51 4.01 4.31 1qjoA12 GLY 62 HA3 0.00 -0.01 0.29 -0.51 4.01 3.79 1qjoA12 ASP 63 H 0.01 0.26 0.23 -0.55 8.40 8.35 1qjoA12 ASP 63 HA 0.00 0.19 0.84 -0.75 4.63 4.91 1qjoA12 ASP 63 HB2 0.00 0.02 0.02 -0.04 2.71 2.71 1qjoA12 ASP 63 HB3 0.01 -0.03 0.18 -0.04 2.70 2.81 1qjoA12 LYS 64 H 0.00 0.12 0.19 -0.55 8.42 8.18 1qjoA12 LYS 64 HA 0.00 0.21 1.13 -0.75 4.32 4.91 1qjoA12 LYS 64 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1qjoA12 LYS 64 HB3 0.00 -0.06 -0.07 -0.04 1.79 1.62 1qjoA12 LYS 64 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 1qjoA12 LYS 64 HG3 0.00 -0.04 0.10 -0.04 1.46 1.48 1qjoA12 LYS 64 HD2 0.00 -0.09 0.26 -0.04 1.69 1.82 1qjoA12 LYS 64 HD3 -0.00 0.03 -0.21 -0.04 1.68 1.45 1qjoA12 LYS 64 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1qjoA12 LYS 64 HE3 0.00 0.00 0.07 -0.04 2.99 3.02 1qjoA12 VAL 65 H 0.00 0.58 0.27 -0.55 8.24 8.55 1qjoA12 VAL 65 HA -0.00 0.14 0.66 -0.75 4.13 4.17 1qjoA12 VAL 65 HB 0.00 -0.06 -0.04 -0.04 2.12 1.99 1qjoA12 VAL 65 HG13 0.00 0.01 -0.30 -0.04 0.97 0.65 1qjoA12 VAL 65 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 1qjoA12 LYS 66 H -0.00 0.24 0.14 -0.55 8.42 8.24 1qjoA12 LYS 66 HA 0.00 -0.07 0.44 -0.75 4.32 3.94 1qjoA12 LYS 66 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 1qjoA12 LYS 66 HB3 0.00 0.24 -0.24 -0.04 1.79 1.75 1qjoA12 LYS 66 HG2 -0.00 -0.11 -0.14 -0.04 1.46 1.17 1qjoA12 LYS 66 HG3 -0.00 -0.01 -0.21 -0.04 1.46 1.19 1qjoA12 LYS 66 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1qjoA12 LYS 66 HD3 -0.00 0.10 -0.01 -0.04 1.68 1.74 1qjoA12 LYS 66 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1qjoA12 LYS 66 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1qjoA12 THR 67 H 0.00 0.01 0.10 -0.55 8.28 7.85 1qjoA12 THR 67 HA 0.00 0.18 0.06 -0.75 4.39 3.88 1qjoA12 THR 67 HB 0.00 -0.13 0.07 -0.04 4.32 4.22 1qjoA12 THR 67 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1qjoA12 GLY 68 H -0.00 0.56 0.32 -0.55 8.43 8.76 1qjoA12 GLY 68 HA2 -0.01 0.17 0.81 -0.51 4.01 4.47 1qjoA12 GLY 68 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 1qjoA12 SER 69 H -0.01 0.47 -0.09 -0.55 8.46 8.28 1qjoA12 SER 69 HA -0.01 0.02 0.43 -0.75 4.49 4.17 1qjoA12 SER 69 HB2 -0.01 -0.12 0.23 -0.04 3.95 4.02 1qjoA12 SER 69 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 1qjoA12 LEU 70 H -0.02 0.12 0.19 -0.55 8.37 8.11 1qjoA12 LEU 70 HA -0.05 0.14 0.49 -0.75 4.35 4.19 1qjoA12 LEU 70 HB2 -0.02 -0.03 0.19 -0.04 1.64 1.74 1qjoA12 LEU 70 HB3 -0.04 0.00 0.16 -0.04 1.64 1.73 1qjoA12 LEU 70 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1qjoA12 LEU 70 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.69 1qjoA12 LEU 70 HD23 -0.03 0.03 0.06 -0.04 0.89 0.91 1qjoA12 ILE 71 H -0.04 0.41 0.34 -0.55 8.25 8.42 1qjoA12 ILE 71 HA -0.02 -0.04 0.25 -0.75 4.18 3.62 1qjoA12 ILE 71 HB -0.08 -0.04 -0.08 -0.04 1.89 1.64 1qjoA12 ILE 71 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.40 1qjoA12 ILE 71 HG13 -0.07 0.15 -0.51 -0.04 1.21 0.74 1qjoA12 ILE 71 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1qjoA12 ILE 71 HD13 -0.01 0.01 -0.23 -0.04 0.88 0.62 1qjoA12 MET 72 H -0.13 0.27 -0.03 -0.55 8.47 8.04 1qjoA12 MET 72 HA -0.03 0.08 0.63 -0.75 4.52 4.44 1qjoA12 MET 72 HB2 0.04 0.18 0.22 -0.04 2.15 2.54 1qjoA12 MET 72 HB3 0.00 0.03 -0.18 -0.04 2.03 1.84 1qjoA12 MET 72 HG2 -0.41 -0.03 -0.26 -0.04 2.63 1.89 1qjoA12 MET 72 HG3 0.20 0.01 -0.22 -0.04 2.56 2.51 1qjoA12 MET 72 HE3 0.22 0.01 -0.20 -0.04 2.10 2.08 1qjoA12 ILE 73 H 0.02 0.74 0.40 -0.55 8.25 8.86 1qjoA12 ILE 73 HA -0.04 0.06 1.11 -0.75 4.18 4.55 1qjoA12 ILE 73 HB 0.06 0.01 0.10 -0.04 1.89 2.01 1qjoA12 ILE 73 HG12 0.01 -0.02 0.02 -0.04 1.49 1.47 1qjoA12 ILE 73 HG13 0.05 -0.18 0.32 -0.04 1.21 1.36 1qjoA12 ILE 73 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 1qjoA12 ILE 73 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1qjoA12 PHE 74 H 0.16 0.37 -0.01 -0.55 8.34 8.31 1qjoA12 PHE 74 HA 0.03 0.13 0.99 -0.75 4.62 5.01 1qjoA12 PHE 74 HB2 0.27 0.02 -0.19 -0.04 3.15 3.20 1qjoA12 PHE 74 HB3 -0.08 -0.03 -0.06 -0.04 3.06 2.85 1qjoA12 PHE 74 HD2 -0.39 0.02 -0.38 -0.04 7.28 6.50 1qjoA12 PHE 74 HE2 -0.09 -0.01 -0.26 -0.04 7.38 6.98 1qjoA12 PHE 74 HZ -0.03 -0.00 -0.23 -0.04 7.32 7.01 1qjoA12 GLU 75 H 0.10 0.57 0.30 -0.55 8.60 9.02 1qjoA12 GLU 75 HA 0.13 0.13 0.81 -0.75 4.29 4.60 1qjoA12 GLU 75 HB2 0.08 0.09 -0.15 -0.04 2.09 2.07 1qjoA12 GLU 75 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 1qjoA12 GLU 75 HG2 0.02 -0.13 -0.25 -0.04 2.34 1.94 1qjoA12 GLU 75 HG3 0.04 0.12 -0.03 -0.04 2.34 2.44 1qjoA12 VAL 76 H 0.11 0.24 0.08 -0.55 8.24 8.12 1qjoA12 VAL 76 HA 0.02 0.07 0.65 -0.75 4.13 4.13 1qjoA12 VAL 76 HB 0.07 0.04 0.05 -0.04 2.12 2.24 1qjoA12 VAL 76 HG13 0.24 0.05 0.00 -0.04 0.97 1.22 1qjoA12 VAL 76 HG23 0.08 0.01 0.09 -0.04 0.95 1.09 1qjoA12 GLU 77 H -0.02 0.24 0.22 -0.55 8.60 8.49 1qjoA12 GLU 77 HA -0.01 -0.07 0.29 -0.75 4.29 3.75 1qjoA12 GLU 77 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.08 1qjoA12 GLU 77 HB3 -0.02 0.05 0.15 -0.04 1.99 2.13 1qjoA12 GLU 77 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.28 1qjoA12 GLU 77 HG3 -0.04 0.03 0.02 -0.04 2.34 2.30 1qjoA12 GLY 78 H 0.01 0.04 -0.09 -0.55 8.43 7.84 1qjoA12 GLY 78 HA2 0.01 0.07 0.35 -0.51 4.01 3.92 1qjoA12 GLY 78 HA3 0.01 0.15 0.65 -0.51 4.01 4.30 1qjoA12 ALA 79 H 0.00 -0.01 -0.06 -0.55 8.40 7.79 1qjoA12 ALA 79 HA 0.01 -0.04 0.29 -0.75 4.34 3.85 1qjoA12 ALA 79 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1qjoA12 ALA 80 H 0.01 0.11 0.09 -0.55 8.40 8.06 1qjoA12 ALA 80 HA 0.00 0.21 0.67 -0.75 4.34 4.47 1qjoA12 ALA 80 HB3 0.01 0.04 0.03 -0.04 1.41 1.45