============================================================================= 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 8.854 6.065 1.747 -99.200 -91.000 PHE 74 1.000 7.477 1.158 0.142 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjoA13 MET 1 HA 0.04 -0.09 0.03 -0.75 4.52 3.75 1qjoA13 MET 1 HB2 0.02 0.03 0.00 -0.04 2.15 2.17 1qjoA13 MET 1 HB3 0.03 -0.09 0.09 -0.04 2.03 2.01 1qjoA13 MET 1 HG2 0.02 0.02 0.00 -0.04 2.63 2.63 1qjoA13 MET 1 HG3 0.02 -0.01 0.00 -0.04 2.56 2.53 1qjoA13 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 1qjoA13 VAL 2 H 0.04 0.02 0.03 -0.55 8.24 7.78 1qjoA13 VAL 2 HA 0.07 -0.03 0.40 -0.75 4.13 3.81 1qjoA13 VAL 2 HB 0.04 0.02 -0.04 -0.04 2.12 2.10 1qjoA13 VAL 2 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 1qjoA13 VAL 2 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1qjoA13 LYS 3 H 0.13 0.53 0.33 -0.55 8.42 8.85 1qjoA13 LYS 3 HA 0.04 0.17 0.95 -0.75 4.32 4.72 1qjoA13 LYS 3 HB2 0.41 0.03 -0.07 -0.04 1.87 2.20 1qjoA13 LYS 3 HB3 0.24 0.00 0.03 -0.04 1.79 2.02 1qjoA13 LYS 3 HG2 0.13 0.13 -0.26 -0.04 1.46 1.42 1qjoA13 LYS 3 HG3 0.27 -0.11 -0.05 -0.04 1.46 1.53 1qjoA13 LYS 3 HD2 -0.01 0.14 0.16 -0.04 1.69 1.93 1qjoA13 LYS 3 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 1qjoA13 LYS 3 HE2 -0.32 -0.04 0.03 -0.04 2.99 2.62 1qjoA13 LYS 3 HE3 -0.41 -0.01 0.08 -0.04 2.99 2.61 1qjoA13 GLU 4 H -0.04 0.16 0.19 -0.55 8.60 8.36 1qjoA13 GLU 4 HA -0.00 0.18 0.82 -0.75 4.29 4.53 1qjoA13 GLU 4 HB2 -0.04 0.03 0.04 -0.04 2.09 2.08 1qjoA13 GLU 4 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 1qjoA13 GLU 4 HG2 -0.11 -0.04 -0.05 -0.04 2.34 2.10 1qjoA13 GLU 4 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 1qjoA13 VAL 5 H -0.08 0.60 0.29 -0.55 8.24 8.49 1qjoA13 VAL 5 HA -0.13 0.15 0.92 -0.75 4.13 4.31 1qjoA13 VAL 5 HB -0.29 -0.18 0.12 -0.04 2.12 1.74 1qjoA13 VAL 5 HG13 -0.48 0.01 -0.15 -0.04 0.97 0.31 1qjoA13 VAL 5 HG23 -1.09 -0.02 -0.43 -0.04 0.95 -0.64 1qjoA13 ASN 6 H -0.05 0.16 -0.01 -0.55 8.53 8.08 1qjoA13 ASN 6 HA -0.05 0.36 1.14 -0.75 4.76 5.47 1qjoA13 ASN 6 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.86 1qjoA13 ASN 6 HB3 -0.04 -0.01 -0.03 -0.04 2.79 2.68 1qjoA13 ASN 6 HD21 -0.06 -0.02 -0.10 -0.04 7.03 6.80 1qjoA13 ASN 6 HD22 -0.08 0.01 -0.06 -0.04 7.74 7.57 1qjoA13 VAL 7 H -0.02 0.24 0.04 -0.55 8.24 7.95 1qjoA13 VAL 7 HA -0.00 0.27 0.90 -0.75 4.13 4.55 1qjoA13 VAL 7 HB -0.01 0.06 0.05 -0.04 2.12 2.17 1qjoA13 VAL 7 HG13 0.00 0.02 -0.17 -0.04 0.97 0.78 1qjoA13 VAL 7 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 1qjoA13 PRO 8 HA 0.01 0.14 0.51 -0.51 4.44 4.59 1qjoA13 PRO 8 HB2 0.02 -0.05 0.09 -0.04 2.28 2.31 1qjoA13 PRO 8 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 1qjoA13 PRO 8 HG2 0.02 -0.03 -0.18 -0.04 2.03 1.80 1qjoA13 PRO 8 HG3 0.03 0.14 -0.08 -0.04 2.03 2.09 1qjoA13 PRO 8 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1qjoA13 PRO 8 HD3 0.03 0.26 0.22 -0.04 3.65 4.12 1qjoA13 ASP 9 H 0.01 0.16 0.10 -0.55 8.40 8.12 1qjoA13 ASP 9 HA 0.00 0.13 0.45 -0.75 4.63 4.46 1qjoA13 ASP 9 HB2 0.01 0.02 0.18 -0.04 2.71 2.87 1qjoA13 ASP 9 HB3 0.00 0.05 0.12 -0.04 2.70 2.83 1qjoA13 ILE 10 H 0.01 0.61 0.09 -0.55 8.25 8.41 1qjoA13 ILE 10 HA 0.01 0.11 0.48 -0.75 4.18 4.03 1qjoA13 ILE 10 HB 0.01 0.19 0.17 -0.04 1.89 2.22 1qjoA13 ILE 10 HG12 0.00 -0.08 0.01 -0.04 1.49 1.39 1qjoA13 ILE 10 HG13 0.01 -0.04 -0.08 -0.04 1.21 1.06 1qjoA13 ILE 10 HG23 0.01 0.01 -0.03 -0.04 0.93 0.89 1qjoA13 ILE 10 HD13 0.00 0.03 0.05 -0.04 0.88 0.92 1qjoA13 GLY 11 H 0.01 0.66 -0.32 -0.55 8.43 8.22 1qjoA13 GLY 11 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 1qjoA13 GLY 11 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 1qjoA13 GLY 12 H 0.00 0.54 -0.36 -0.55 8.43 8.06 1qjoA13 GLY 12 HA2 0.00 0.00 0.19 -0.51 4.01 3.69 1qjoA13 GLY 12 HA3 0.00 0.16 0.76 -0.51 4.01 4.42 1qjoA13 ASP 13 H 0.00 0.10 0.07 -0.55 8.40 8.02 1qjoA13 ASP 13 HA -0.00 0.11 0.63 -0.75 4.63 4.61 1qjoA13 ASP 13 HB2 -0.00 0.03 0.08 -0.04 2.71 2.78 1qjoA13 ASP 13 HB3 0.00 -0.07 0.20 -0.04 2.70 2.80 1qjoA13 GLU 14 H 0.00 0.05 0.13 -0.55 8.60 8.23 1qjoA13 GLU 14 HA -0.00 0.33 1.09 -0.75 4.29 4.95 1qjoA13 GLU 14 HB2 -0.00 -0.04 -0.02 -0.04 2.09 1.99 1qjoA13 GLU 14 HB3 -0.00 -0.04 0.14 -0.04 1.99 2.06 1qjoA13 GLU 14 HG2 -0.00 -0.03 -0.15 -0.04 2.34 2.12 1qjoA13 GLU 14 HG3 -0.00 0.13 0.09 -0.04 2.34 2.52 1qjoA13 VAL 15 H 0.00 0.58 0.31 -0.55 8.24 8.58 1qjoA13 VAL 15 HA 0.00 0.24 0.72 -0.75 4.13 4.34 1qjoA13 VAL 15 HB 0.00 -0.04 -0.09 -0.04 2.12 1.95 1qjoA13 VAL 15 HG13 0.00 -0.03 -0.42 -0.04 0.97 0.47 1qjoA13 VAL 15 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.63 1qjoA13 GLU 16 H 0.00 0.40 0.31 -0.55 8.60 8.76 1qjoA13 GLU 16 HA 0.00 0.17 1.17 -0.75 4.29 4.88 1qjoA13 GLU 16 HB2 0.00 0.05 0.01 -0.04 2.09 2.11 1qjoA13 GLU 16 HB3 0.00 -0.03 -0.13 -0.04 1.99 1.78 1qjoA13 GLU 16 HG2 0.00 -0.03 0.08 -0.04 2.34 2.35 1qjoA13 GLU 16 HG3 0.00 0.02 -0.15 -0.04 2.34 2.17 1qjoA13 VAL 17 H 0.00 0.59 0.35 -0.55 8.24 8.63 1qjoA13 VAL 17 HA 0.00 0.19 0.79 -0.75 4.13 4.35 1qjoA13 VAL 17 HB 0.00 0.05 0.34 -0.04 2.12 2.48 1qjoA13 VAL 17 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 1qjoA13 VAL 17 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 1qjoA13 THR 18 H 0.00 0.68 0.44 -0.55 8.28 8.85 1qjoA13 THR 18 HA 0.00 0.15 0.72 -0.75 4.39 4.52 1qjoA13 THR 18 HB 0.00 -0.03 -0.08 -0.04 4.32 4.17 1qjoA13 THR 18 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 1qjoA13 GLU 19 H 0.01 0.31 0.23 -0.55 8.60 8.61 1qjoA13 GLU 19 HA 0.01 0.20 0.84 -0.75 4.29 4.59 1qjoA13 GLU 19 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 1qjoA13 GLU 19 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 1qjoA13 GLU 19 HG2 0.00 0.17 -0.34 -0.04 2.34 2.14 1qjoA13 GLU 19 HG3 0.00 -0.02 -0.11 -0.04 2.34 2.17 1qjoA13 VAL 20 H 0.01 0.24 -0.02 -0.55 8.24 7.91 1qjoA13 VAL 20 HA 0.01 0.07 0.82 -0.75 4.13 4.28 1qjoA13 VAL 20 HB 0.01 -0.07 -0.09 -0.04 2.12 1.93 1qjoA13 VAL 20 HG13 0.01 0.01 0.04 -0.04 0.97 0.99 1qjoA13 VAL 20 HG23 0.02 0.04 -0.05 -0.04 0.95 0.92 1qjoA13 MET 21 H 0.01 0.24 -0.10 -0.55 8.47 8.07 1qjoA13 MET 21 HA 0.01 -0.06 0.26 -0.75 4.52 3.97 1qjoA13 MET 21 HB2 0.02 0.26 -0.09 -0.04 2.15 2.29 1qjoA13 MET 21 HB3 0.01 0.01 -0.03 -0.04 2.03 1.98 1qjoA13 MET 21 HG2 0.01 -0.04 -0.07 -0.04 2.63 2.49 1qjoA13 MET 21 HG3 0.01 -0.04 -0.20 -0.04 2.56 2.28 1qjoA13 MET 21 HE3 0.00 0.02 -0.05 -0.04 2.10 2.03 1qjoA13 VAL 22 H 0.02 0.42 0.03 -0.55 8.24 8.16 1qjoA13 VAL 22 HA 0.00 0.10 0.79 -0.75 4.13 4.27 1qjoA13 VAL 22 HB 0.04 -0.03 -0.02 -0.04 2.12 2.07 1qjoA13 VAL 22 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1qjoA13 VAL 22 HG23 0.00 0.03 -0.08 -0.04 0.95 0.87 1qjoA13 LYS 23 H 0.00 0.10 0.11 -0.55 8.42 8.07 1qjoA13 LYS 23 HA 0.03 0.18 0.78 -0.75 4.32 4.56 1qjoA13 LYS 23 HB2 0.00 0.01 -0.02 -0.04 1.87 1.83 1qjoA13 LYS 23 HB3 0.01 -0.05 0.10 -0.04 1.79 1.81 1qjoA13 LYS 23 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.35 1qjoA13 LYS 23 HG3 0.02 0.03 -0.09 -0.04 1.46 1.38 1qjoA13 LYS 23 HD2 0.01 0.12 -0.98 -0.04 1.69 0.80 1qjoA13 LYS 23 HD3 0.00 -0.04 -0.18 -0.04 1.68 1.42 1qjoA13 LYS 23 HE2 0.01 -0.08 -0.08 -0.04 2.99 2.80 1qjoA13 LYS 23 HE3 0.01 0.16 -0.12 -0.04 2.99 3.00 1qjoA13 VAL 24 H 0.02 0.13 0.10 -0.55 8.24 7.94 1qjoA13 VAL 24 HA 0.03 0.12 0.37 -0.75 4.13 3.89 1qjoA13 VAL 24 HB 0.01 -0.04 0.19 -0.04 2.12 2.25 1qjoA13 VAL 24 HG13 0.02 0.09 0.01 -0.04 0.97 1.04 1qjoA13 VAL 24 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 1qjoA13 GLY 25 H -0.00 0.52 0.42 -0.55 8.43 8.82 1qjoA13 GLY 25 HA2 -0.01 0.16 0.84 -0.51 4.01 4.49 1qjoA13 GLY 25 HA3 -0.02 -0.02 0.35 -0.51 4.01 3.82 1qjoA13 ASP 26 H -0.04 0.26 0.25 -0.55 8.40 8.32 1qjoA13 ASP 26 HA -0.06 0.14 1.00 -0.75 4.63 4.96 1qjoA13 ASP 26 HB2 -0.03 0.24 0.16 -0.04 2.71 3.04 1qjoA13 ASP 26 HB3 -0.06 0.01 -0.07 -0.04 2.70 2.53 1qjoA13 LYS 27 H -0.08 0.22 0.16 -0.55 8.42 8.17 1qjoA13 LYS 27 HA -0.14 0.01 0.34 -0.75 4.32 3.78 1qjoA13 LYS 27 HB2 -0.07 0.01 0.21 -0.04 1.87 1.98 1qjoA13 LYS 27 HB3 -0.08 0.01 0.09 -0.04 1.79 1.77 1qjoA13 LYS 27 HG2 -0.05 0.02 0.07 -0.04 1.46 1.46 1qjoA13 LYS 27 HG3 -0.06 0.01 0.07 -0.04 1.46 1.44 1qjoA13 LYS 27 HD2 -0.05 -0.08 0.18 -0.04 1.69 1.69 1qjoA13 LYS 27 HD3 -0.04 0.01 0.09 -0.04 1.68 1.70 1qjoA13 LYS 27 HE2 -0.03 -0.03 0.10 -0.04 2.99 2.99 1qjoA13 LYS 27 HE3 -0.04 0.21 0.25 -0.04 2.99 3.37 1qjoA13 VAL 28 H -0.35 0.39 0.63 -0.55 8.24 8.36 1qjoA13 VAL 28 HA -0.18 0.06 0.63 -0.75 4.13 3.89 1qjoA13 VAL 28 HB -1.00 -0.01 -0.06 -0.04 2.12 1.01 1qjoA13 VAL 28 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.91 1qjoA13 VAL 28 HG23 -0.45 0.00 -0.01 -0.04 0.95 0.46 1qjoA13 ALA 29 H -0.11 0.28 0.25 -0.55 8.40 8.27 1qjoA13 ALA 29 HA -0.14 -0.04 0.63 -0.75 4.34 4.04 1qjoA13 ALA 29 HB3 -0.06 0.03 -0.04 -0.04 1.41 1.29 1qjoA13 ALA 30 H -0.02 0.01 -0.08 -0.55 8.40 7.77 1qjoA13 ALA 30 HA 0.04 0.33 0.35 -0.75 4.34 4.31 1qjoA13 ALA 30 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 1qjoA13 GLU 31 H 0.03 0.20 0.04 -0.55 8.60 8.32 1qjoA13 GLU 31 HA 0.01 -0.00 0.33 -0.75 4.29 3.88 1qjoA13 GLU 31 HB2 0.01 0.01 -0.53 -0.04 2.09 1.54 1qjoA13 GLU 31 HB3 0.00 0.04 0.02 -0.04 1.99 2.01 1qjoA13 GLU 31 HG2 0.01 -0.01 0.05 -0.04 2.34 2.34 1qjoA13 GLU 31 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1qjoA13 GLN 32 H 0.00 0.57 -1.01 -0.55 8.47 7.49 1qjoA13 GLN 32 HA -0.00 0.05 0.57 -0.75 4.36 4.23 1qjoA13 GLN 32 HB2 -0.02 0.01 0.06 -0.04 2.15 2.16 1qjoA13 GLN 32 HB3 -0.02 0.11 0.25 -0.04 2.02 2.32 1qjoA13 GLN 32 HG2 -0.01 0.02 -0.20 -0.04 2.40 2.17 1qjoA13 GLN 32 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.28 1qjoA13 GLN 32 HE21 -0.04 -0.04 -0.08 -0.04 6.97 6.76 1qjoA13 GLN 32 HE22 -0.06 0.12 -0.03 -0.04 7.69 7.68 1qjoA13 SER 33 H 0.01 0.27 0.16 -0.55 8.46 8.35 1qjoA13 SER 33 HA 0.02 -0.09 0.15 -0.75 4.49 3.82 1qjoA13 SER 33 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1qjoA13 SER 33 HB3 0.01 -0.02 -0.12 -0.04 3.93 3.77 1qjoA13 LEU 34 H 0.03 0.22 0.48 -0.55 8.37 8.56 1qjoA13 LEU 34 HA 0.05 0.04 0.50 -0.75 4.35 4.18 1qjoA13 LEU 34 HB2 0.06 0.10 -0.09 -0.04 1.64 1.67 1qjoA13 LEU 34 HB3 0.06 -0.03 -0.10 -0.04 1.64 1.52 1qjoA13 LEU 34 HG 0.13 0.05 -0.02 -0.04 1.64 1.75 1qjoA13 LEU 34 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 1qjoA13 LEU 34 HD23 0.20 -0.02 -0.06 -0.04 0.89 0.97 1qjoA13 ILE 35 H 0.03 0.47 0.19 -0.55 8.25 8.39 1qjoA13 ILE 35 HA 0.02 0.09 0.80 -0.75 4.18 4.33 1qjoA13 ILE 35 HB 0.01 -0.00 -0.08 -0.04 1.89 1.77 1qjoA13 ILE 35 HG12 0.02 0.00 -0.06 -0.04 1.49 1.41 1qjoA13 ILE 35 HG13 0.01 -0.04 -0.16 -0.04 1.21 0.97 1qjoA13 ILE 35 HG23 0.02 -0.01 -0.27 -0.04 0.93 0.62 1qjoA13 ILE 35 HD13 0.00 0.00 -0.18 -0.04 0.88 0.66 1qjoA13 THR 36 H 0.01 0.68 0.36 -0.55 8.28 8.78 1qjoA13 THR 36 HA 0.01 0.15 1.02 -0.75 4.39 4.81 1qjoA13 THR 36 HB 0.01 -0.17 0.30 -0.04 4.32 4.41 1qjoA13 THR 36 HG23 0.00 0.02 -0.04 -0.04 1.22 1.16 1qjoA13 VAL 37 H 0.01 0.75 0.36 -0.55 8.24 8.81 1qjoA13 VAL 37 HA 0.00 0.17 1.16 -0.75 4.13 4.72 1qjoA13 VAL 37 HB 0.00 0.02 -0.16 -0.04 2.12 1.95 1qjoA13 VAL 37 HG13 0.00 -0.03 -0.50 -0.04 0.97 0.40 1qjoA13 VAL 37 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 1qjoA13 GLU 38 H 0.00 0.55 0.33 -0.55 8.60 8.94 1qjoA13 GLU 38 HA 0.00 0.14 0.99 -0.75 4.29 4.67 1qjoA13 GLU 38 HB2 0.00 -0.05 -0.20 -0.04 2.09 1.80 1qjoA13 GLU 38 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 1qjoA13 GLU 38 HG2 0.00 0.07 -0.10 -0.04 2.34 2.27 1qjoA13 GLU 38 HG3 0.00 0.08 0.05 -0.04 2.34 2.43 1qjoA13 GLY 39 H 0.00 0.20 0.12 -0.55 8.43 8.21 1qjoA13 GLY 39 HA2 0.00 0.04 0.37 -0.51 4.01 3.90 1qjoA13 GLY 39 HA3 0.00 0.13 0.65 -0.51 4.01 4.28 1qjoA13 ASP 40 H 0.00 0.07 0.16 -0.55 8.40 8.09 1qjoA13 ASP 40 HA 0.00 0.24 0.83 -0.75 4.63 4.95 1qjoA13 ASP 40 HB2 0.00 0.08 0.09 -0.04 2.71 2.83 1qjoA13 ASP 40 HB3 0.00 0.07 -0.00 -0.04 2.70 2.73 1qjoA13 LYS 41 H 0.00 -0.06 0.25 -0.55 8.42 8.06 1qjoA13 LYS 41 HA 0.00 0.22 0.81 -0.75 4.32 4.60 1qjoA13 LYS 41 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1qjoA13 LYS 41 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 1qjoA13 LYS 41 HG2 0.00 -0.12 -0.24 -0.04 1.46 1.06 1qjoA13 LYS 41 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 1qjoA13 LYS 41 HD2 0.00 -0.01 0.08 -0.04 1.69 1.72 1qjoA13 LYS 41 HD3 0.00 0.25 -0.01 -0.04 1.68 1.88 1qjoA13 LYS 41 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1qjoA13 LYS 41 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1qjoA13 ALA 42 H 0.00 -0.18 0.22 -0.55 8.40 7.90 1qjoA13 ALA 42 HA 0.00 0.25 0.90 -0.75 4.34 4.74 1qjoA13 ALA 42 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 1qjoA13 SER 43 H 0.00 0.17 0.20 -0.55 8.46 8.29 1qjoA13 SER 43 HA 0.00 0.12 0.88 -0.75 4.49 4.73 1qjoA13 SER 43 HB2 0.00 0.01 -0.03 -0.04 3.95 3.89 1qjoA13 SER 43 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1qjoA13 MET 44 H 0.00 0.75 0.40 -0.55 8.47 9.08 1qjoA13 MET 44 HA 0.00 0.12 0.82 -0.75 4.52 4.71 1qjoA13 MET 44 HB2 0.00 -0.04 -0.23 -0.04 2.15 1.84 1qjoA13 MET 44 HB3 0.00 0.02 -0.04 -0.04 2.03 1.97 1qjoA13 MET 44 HG2 0.00 0.15 0.00 -0.04 2.63 2.75 1qjoA13 MET 44 HG3 0.01 0.00 0.09 -0.04 2.56 2.62 1qjoA13 MET 44 HE3 0.00 -0.02 -0.09 -0.04 2.10 1.96 1qjoA13 GLU 45 H 0.01 0.17 0.18 -0.55 8.60 8.41 1qjoA13 GLU 45 HA 0.01 0.15 1.08 -0.75 4.29 4.77 1qjoA13 GLU 45 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1qjoA13 GLU 45 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.92 1qjoA13 GLU 45 HG2 0.01 0.03 -0.08 -0.04 2.34 2.25 1qjoA13 GLU 45 HG3 0.01 -0.00 -0.44 -0.04 2.34 1.87 1qjoA13 VAL 46 H 0.01 0.55 0.26 -0.55 8.24 8.51 1qjoA13 VAL 46 HA 0.02 0.19 0.86 -0.75 4.13 4.44 1qjoA13 VAL 46 HB 0.02 -0.00 0.24 -0.04 2.12 2.34 1qjoA13 VAL 46 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 1qjoA13 VAL 46 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.67 1qjoA13 PRO 47 HA 0.03 -0.06 0.50 -0.51 4.44 4.39 1qjoA13 PRO 47 HB2 0.03 -0.08 -0.21 -0.04 2.28 1.97 1qjoA13 PRO 47 HB3 0.02 0.09 -0.16 -0.04 2.02 1.92 1qjoA13 PRO 47 HG2 0.03 0.06 -0.22 -0.04 2.03 1.87 1qjoA13 PRO 47 HG3 0.02 0.06 -0.06 -0.04 2.03 2.01 1qjoA13 PRO 47 HD2 0.02 0.12 0.12 -0.04 3.68 3.90 1qjoA13 PRO 47 HD3 0.02 0.15 -0.12 -0.04 3.65 3.66 1qjoA13 ALA 48 H 0.04 0.24 -0.16 -0.55 8.40 7.97 1qjoA13 ALA 48 HA 0.13 0.11 0.32 -0.75 4.34 4.14 1qjoA13 ALA 48 HB3 0.07 0.08 -0.10 -0.04 1.41 1.42 1qjoA13 PRO 49 HA 0.11 -0.01 0.33 -0.51 4.44 4.36 1qjoA13 PRO 49 HB2 0.18 -0.01 -0.01 -0.04 2.28 2.40 1qjoA13 PRO 49 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1qjoA13 PRO 49 HG2 0.23 -0.02 0.04 -0.04 2.03 2.24 1qjoA13 PRO 49 HG3 0.00 0.23 0.11 -0.04 2.03 2.33 1qjoA13 PRO 49 HD2 0.09 0.02 0.18 -0.04 3.68 3.93 1qjoA13 PRO 49 HD3 0.05 0.22 0.22 -0.04 3.65 4.10 1qjoA13 PHE 50 H 0.25 0.14 -0.69 -0.55 8.34 7.49 1qjoA13 PHE 50 HA 0.06 0.02 0.34 -0.75 4.62 4.28 1qjoA13 PHE 50 HB2 0.06 -0.06 0.16 -0.04 3.15 3.26 1qjoA13 PHE 50 HB3 0.05 0.15 -0.26 -0.04 3.06 2.96 1qjoA13 PHE 50 HD2 0.07 -0.12 -0.10 -0.04 7.28 7.09 1qjoA13 PHE 50 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1qjoA13 PHE 50 HZ 0.21 -0.12 -0.20 -0.04 7.32 7.17 1qjoA13 ALA 51 H 0.07 0.12 0.12 -0.55 8.40 8.16 1qjoA13 ALA 51 HA -0.30 0.23 0.71 -0.75 4.34 4.22 1qjoA13 ALA 51 HB3 -0.06 -0.02 0.16 -0.04 1.41 1.45 1qjoA13 GLY 52 H -0.32 0.80 0.30 -0.55 8.43 8.67 1qjoA13 GLY 52 HA2 -0.23 0.06 0.55 -0.51 4.01 3.87 1qjoA13 GLY 52 HA3 -0.16 -0.05 0.26 -0.51 4.01 3.54 1qjoA13 VAL 53 H -0.15 0.23 -0.19 -0.55 8.24 7.59 1qjoA13 VAL 53 HA -0.30 0.30 1.02 -0.75 4.13 4.40 1qjoA13 VAL 53 HB -0.07 0.04 -0.08 -0.04 2.12 1.97 1qjoA13 VAL 53 HG13 -0.08 -0.02 -0.39 -0.04 0.97 0.43 1qjoA13 VAL 53 HG23 -0.08 0.01 0.01 -0.04 0.95 0.85 1qjoA13 VAL 54 H -0.18 0.55 0.26 -0.55 8.24 8.32 1qjoA13 VAL 54 HA 0.25 0.06 0.38 -0.75 4.13 4.07 1qjoA13 VAL 54 HB 0.00 -0.15 0.29 -0.04 2.12 2.22 1qjoA13 VAL 54 HG13 0.11 -0.02 -0.48 -0.04 0.97 0.54 1qjoA13 VAL 54 HG23 0.05 0.05 -0.08 -0.04 0.95 0.93 1qjoA13 LYS 55 H 0.17 0.53 0.47 -0.55 8.42 9.04 1qjoA13 LYS 55 HA 0.04 0.06 0.67 -0.75 4.32 4.34 1qjoA13 LYS 55 HB2 0.09 -0.01 0.01 -0.04 1.87 1.92 1qjoA13 LYS 55 HB3 0.07 -0.02 0.12 -0.04 1.79 1.92 1qjoA13 LYS 55 HG2 0.03 0.00 0.04 -0.04 1.46 1.50 1qjoA13 LYS 55 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 1qjoA13 LYS 55 HD2 0.03 0.01 -0.13 -0.04 1.69 1.57 1qjoA13 LYS 55 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1qjoA13 LYS 55 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1qjoA13 LYS 55 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1qjoA13 GLU 56 H 0.08 0.35 0.29 -0.55 8.60 8.78 1qjoA13 GLU 56 HA 0.04 0.14 0.67 -0.75 4.29 4.38 1qjoA13 GLU 56 HB2 0.03 0.07 -0.15 -0.04 2.09 1.99 1qjoA13 GLU 56 HB3 0.03 -0.04 0.01 -0.04 1.99 1.96 1qjoA13 GLU 56 HG2 0.02 -0.10 0.10 -0.04 2.34 2.32 1qjoA13 GLU 56 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 1qjoA13 LEU 57 H 0.03 0.27 0.18 -0.55 8.37 8.29 1qjoA13 LEU 57 HA 0.01 0.12 0.89 -0.75 4.35 4.61 1qjoA13 LEU 57 HB2 0.02 0.10 0.03 -0.04 1.64 1.73 1qjoA13 LEU 57 HB3 0.04 -0.02 -0.23 -0.04 1.64 1.39 1qjoA13 LEU 57 HG 0.02 0.03 -0.03 -0.04 1.64 1.62 1qjoA13 LEU 57 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 1qjoA13 LEU 57 HD23 0.03 -0.02 0.04 -0.04 0.89 0.90 1qjoA13 LYS 58 H 0.00 0.39 0.19 -0.55 8.42 8.44 1qjoA13 LYS 58 HA 0.01 0.19 0.86 -0.75 4.32 4.62 1qjoA13 LYS 58 HB2 0.00 0.06 0.16 -0.04 1.87 2.04 1qjoA13 LYS 58 HB3 0.00 -0.01 0.19 -0.04 1.79 1.94 1qjoA13 LYS 58 HG2 0.01 0.05 -0.17 -0.04 1.46 1.31 1qjoA13 LYS 58 HG3 0.01 -0.04 -0.14 -0.04 1.46 1.24 1qjoA13 LYS 58 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1qjoA13 LYS 58 HD3 0.00 0.00 -0.00 -0.04 1.68 1.65 1qjoA13 LYS 58 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1qjoA13 LYS 58 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1qjoA13 VAL 59 H 0.01 0.12 -0.34 -0.55 8.24 7.48 1qjoA13 VAL 59 HA 0.00 0.14 0.79 -0.75 4.13 4.31 1qjoA13 VAL 59 HB -0.00 0.15 -0.02 -0.04 2.12 2.21 1qjoA13 VAL 59 HG13 0.01 -0.03 -0.15 -0.04 0.97 0.75 1qjoA13 VAL 59 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.89 1qjoA13 ASN 60 H 0.00 0.10 0.10 -0.55 8.53 8.18 1qjoA13 ASN 60 HA 0.01 0.23 0.79 -0.75 4.76 5.03 1qjoA13 ASN 60 HB2 0.00 -0.03 -0.12 -0.04 2.88 2.69 1qjoA13 ASN 60 HB3 0.00 0.06 -0.12 -0.04 2.79 2.69 1qjoA13 ASN 60 HD21 0.00 -0.04 -0.27 -0.04 7.03 6.68 1qjoA13 ASN 60 HD22 0.00 0.05 -0.26 -0.04 7.74 7.49 1qjoA13 VAL 61 H 0.00 0.24 0.04 -0.55 8.24 7.97 1qjoA13 VAL 61 HA 0.00 0.01 0.62 -0.75 4.13 4.01 1qjoA13 VAL 61 HB 0.00 0.04 0.25 -0.04 2.12 2.38 1qjoA13 VAL 61 HG13 0.00 -0.03 -0.28 -0.04 0.97 0.62 1qjoA13 VAL 61 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1qjoA13 GLY 62 H 0.00 0.13 0.33 -0.55 8.43 8.35 1qjoA13 GLY 62 HA2 0.00 0.11 0.73 -0.51 4.01 4.34 1qjoA13 GLY 62 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1qjoA13 ASP 63 H 0.00 0.04 0.23 -0.55 8.40 8.13 1qjoA13 ASP 63 HA 0.00 0.21 0.77 -0.75 4.63 4.86 1qjoA13 ASP 63 HB2 0.00 -0.05 -0.11 -0.04 2.71 2.51 1qjoA13 ASP 63 HB3 0.00 0.13 0.15 -0.04 2.70 2.94 1qjoA13 LYS 64 H -0.00 0.14 0.17 -0.55 8.42 8.18 1qjoA13 LYS 64 HA -0.00 0.18 1.06 -0.75 4.32 4.81 1qjoA13 LYS 64 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 1qjoA13 LYS 64 HB3 -0.00 0.07 0.00 -0.04 1.79 1.82 1qjoA13 LYS 64 HG2 -0.00 -0.06 -0.06 -0.04 1.46 1.30 1qjoA13 LYS 64 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 1qjoA13 LYS 64 HD2 -0.00 0.06 -0.27 -0.04 1.69 1.44 1qjoA13 LYS 64 HD3 -0.00 0.02 -0.18 -0.04 1.68 1.48 1qjoA13 LYS 64 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.85 1qjoA13 LYS 64 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 1qjoA13 VAL 65 H -0.00 0.65 0.46 -0.55 8.24 8.81 1qjoA13 VAL 65 HA -0.01 0.11 0.85 -0.75 4.13 4.33 1qjoA13 VAL 65 HB -0.00 0.00 -0.12 -0.04 2.12 1.96 1qjoA13 VAL 65 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 1qjoA13 VAL 65 HG23 -0.00 -0.03 -0.17 -0.04 0.95 0.71 1qjoA13 LYS 66 H -0.00 0.13 0.16 -0.55 8.42 8.15 1qjoA13 LYS 66 HA -0.00 0.07 0.40 -0.75 4.32 4.03 1qjoA13 LYS 66 HB2 -0.00 0.03 0.20 -0.04 1.87 2.06 1qjoA13 LYS 66 HB3 -0.00 0.24 0.51 -0.04 1.79 2.49 1qjoA13 LYS 66 HG2 -0.00 -0.19 -0.29 -0.04 1.46 0.93 1qjoA13 LYS 66 HG3 -0.00 0.04 -0.20 -0.04 1.46 1.26 1qjoA13 LYS 66 HD2 -0.00 0.04 -0.13 -0.04 1.69 1.55 1qjoA13 LYS 66 HD3 -0.00 -0.05 -0.13 -0.04 1.68 1.46 1qjoA13 LYS 66 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1qjoA13 LYS 66 HE3 -0.00 0.00 -0.08 -0.04 2.99 2.87 1qjoA13 THR 67 H -0.00 0.21 0.15 -0.55 8.28 8.08 1qjoA13 THR 67 HA -0.00 0.27 0.32 -0.75 4.39 4.22 1qjoA13 THR 67 HB -0.00 -0.00 0.02 -0.04 4.32 4.30 1qjoA13 THR 67 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.03 1qjoA13 GLY 68 H -0.01 0.49 0.41 -0.55 8.43 8.78 1qjoA13 GLY 68 HA2 -0.01 0.17 0.86 -0.51 4.01 4.53 1qjoA13 GLY 68 HA3 -0.02 -0.03 0.44 -0.51 4.01 3.90 1qjoA13 SER 69 H -0.01 0.50 -0.01 -0.55 8.46 8.39 1qjoA13 SER 69 HA -0.01 0.01 0.39 -0.75 4.49 4.12 1qjoA13 SER 69 HB2 -0.01 0.09 0.18 -0.04 3.95 4.16 1qjoA13 SER 69 HB3 -0.01 -0.12 0.14 -0.04 3.93 3.90 1qjoA13 LEU 70 H -0.02 0.12 0.12 -0.55 8.37 8.05 1qjoA13 LEU 70 HA -0.04 0.14 0.61 -0.75 4.35 4.32 1qjoA13 LEU 70 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.76 1qjoA13 LEU 70 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.67 1qjoA13 LEU 70 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1qjoA13 LEU 70 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1qjoA13 LEU 70 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.77 1qjoA13 ILE 71 H -0.04 0.31 -0.08 -0.55 8.25 7.89 1qjoA13 ILE 71 HA -0.02 -0.04 0.28 -0.75 4.18 3.64 1qjoA13 ILE 71 HB -0.08 0.17 0.10 -0.04 1.89 2.05 1qjoA13 ILE 71 HG12 -0.03 0.12 -0.05 -0.04 1.49 1.49 1qjoA13 ILE 71 HG13 -0.03 -0.03 -0.12 -0.04 1.21 1.00 1qjoA13 ILE 71 HG23 -0.02 -0.03 -0.18 -0.04 0.93 0.66 1qjoA13 ILE 71 HD13 -0.01 -0.04 -0.06 -0.04 0.88 0.72 1qjoA13 MET 72 H -0.09 0.45 0.08 -0.55 8.47 8.36 1qjoA13 MET 72 HA -0.02 0.08 0.65 -0.75 4.52 4.48 1qjoA13 MET 72 HB2 0.02 0.19 0.21 -0.04 2.15 2.53 1qjoA13 MET 72 HB3 -0.01 0.02 -0.19 -0.04 2.03 1.81 1qjoA13 MET 72 HG2 -0.09 -0.03 -0.21 -0.04 2.63 2.26 1qjoA13 MET 72 HG3 -0.27 -0.03 -0.26 -0.04 2.56 1.96 1qjoA13 MET 72 HE3 0.09 0.02 -0.18 -0.04 2.10 1.99 1qjoA13 ILE 73 H 0.03 0.73 0.37 -0.55 8.25 8.83 1qjoA13 ILE 73 HA 0.03 0.19 1.12 -0.75 4.18 4.77 1qjoA13 ILE 73 HB 0.07 -0.04 0.08 -0.04 1.89 1.96 1qjoA13 ILE 73 HG12 0.02 -0.01 0.06 -0.04 1.49 1.52 1qjoA13 ILE 73 HG13 0.05 -0.20 0.31 -0.04 1.21 1.33 1qjoA13 ILE 73 HG23 0.02 0.04 -0.08 -0.04 0.93 0.87 1qjoA13 ILE 73 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 1qjoA13 PHE 74 H 0.20 0.38 -0.03 -0.55 8.34 8.33 1qjoA13 PHE 74 HA 0.01 0.22 0.78 -0.75 4.62 4.88 1qjoA13 PHE 74 HB2 0.30 0.04 -0.23 -0.04 3.15 3.22 1qjoA13 PHE 74 HB3 -0.08 -0.04 -0.28 -0.04 3.06 2.62 1qjoA13 PHE 74 HD2 -0.57 0.01 -0.42 -0.04 7.28 6.26 1qjoA13 PHE 74 HE2 -0.14 0.02 -0.21 -0.04 7.38 7.01 1qjoA13 PHE 74 HZ -0.06 0.00 -0.15 -0.04 7.32 7.07 1qjoA13 GLU 75 H 0.06 0.54 0.18 -0.55 8.60 8.83 1qjoA13 GLU 75 HA 0.13 0.14 0.62 -0.75 4.29 4.42 1qjoA13 GLU 75 HB2 0.08 0.05 -0.32 -0.04 2.09 1.86 1qjoA13 GLU 75 HB3 0.04 0.01 0.09 -0.04 1.99 2.08 1qjoA13 GLU 75 HG2 0.03 0.05 -0.23 -0.04 2.34 2.16 1qjoA13 GLU 75 HG3 0.06 0.02 -0.16 -0.04 2.34 2.22 1qjoA13 VAL 76 H 0.12 0.29 -0.02 -0.55 8.24 8.07 1qjoA13 VAL 76 HA -0.03 -0.04 0.49 -0.75 4.13 3.79 1qjoA13 VAL 76 HB 0.05 0.00 0.14 -0.04 2.12 2.27 1qjoA13 VAL 76 HG13 0.17 0.01 -0.03 -0.04 0.97 1.08 1qjoA13 VAL 76 HG23 0.09 -0.00 0.06 -0.04 0.95 1.06 1qjoA13 GLU 77 H -0.02 0.49 0.41 -0.55 8.60 8.93 1qjoA13 GLU 77 HA -0.01 0.06 0.38 -0.75 4.29 3.97 1qjoA13 GLU 77 HB2 -0.00 -0.00 -0.10 -0.04 2.09 1.94 1qjoA13 GLU 77 HB3 -0.01 0.07 -0.00 -0.04 1.99 2.02 1qjoA13 GLU 77 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 1qjoA13 GLU 77 HG3 -0.03 -0.09 -0.02 -0.04 2.34 2.16 1qjoA13 GLY 78 H 0.01 0.27 0.59 -0.55 8.43 8.76 1qjoA13 GLY 78 HA2 0.01 0.09 0.48 -0.51 4.01 4.08 1qjoA13 GLY 78 HA3 0.02 0.00 0.16 -0.51 4.01 3.68 1qjoA13 ALA 79 H 0.02 0.31 0.29 -0.55 8.40 8.47 1qjoA13 ALA 79 HA 0.01 0.02 0.36 -0.75 4.34 3.99 1qjoA13 ALA 79 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1qjoA13 ALA 80 H 0.02 0.04 -0.06 -0.55 8.40 7.85 1qjoA13 ALA 80 HA 0.01 0.08 0.11 -0.75 4.34 3.79 1qjoA13 ALA 80 HB3 0.01 0.05 0.20 -0.04 1.41 1.63