============================================================================= 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 8.932 5.695 1.385 -99.200 -91.000 PHE 74 1.000 7.282 0.512 0.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjoA19 MET 1 HA 0.02 -0.02 0.15 -0.75 4.52 3.91 1qjoA19 MET 1 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 1qjoA19 MET 1 HB3 0.03 -0.05 0.06 -0.04 2.03 2.03 1qjoA19 MET 1 HG2 0.01 0.02 0.15 -0.04 2.63 2.77 1qjoA19 MET 1 HG3 0.01 0.02 0.06 -0.04 2.56 2.60 1qjoA19 MET 1 HE3 -0.00 0.00 0.03 -0.04 2.10 2.08 1qjoA19 VAL 2 H 0.03 0.25 0.10 -0.55 8.24 8.07 1qjoA19 VAL 2 HA 0.06 0.10 0.51 -0.75 4.13 4.04 1qjoA19 VAL 2 HB 0.02 0.16 -0.15 -0.04 2.12 2.11 1qjoA19 VAL 2 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1qjoA19 VAL 2 HG23 0.03 -0.02 -0.01 -0.04 0.95 0.91 1qjoA19 LYS 3 H 0.11 0.65 0.21 -0.55 8.42 8.83 1qjoA19 LYS 3 HA 0.01 0.16 0.90 -0.75 4.32 4.64 1qjoA19 LYS 3 HB2 0.20 -0.08 -0.30 -0.04 1.87 1.65 1qjoA19 LYS 3 HB3 0.46 -0.08 -0.15 -0.04 1.79 1.98 1qjoA19 LYS 3 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 1qjoA19 LYS 3 HG3 0.11 -0.05 -0.15 -0.04 1.46 1.32 1qjoA19 LYS 3 HD2 -0.56 0.03 -0.13 -0.04 1.69 0.99 1qjoA19 LYS 3 HD3 -0.16 0.03 0.03 -0.04 1.68 1.54 1qjoA19 LYS 3 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 1qjoA19 LYS 3 HE3 -0.43 -0.04 -0.07 -0.04 2.99 2.41 1qjoA19 GLU 4 H -0.01 0.14 -0.01 -0.55 8.60 8.18 1qjoA19 GLU 4 HA -0.03 0.01 0.46 -0.75 4.29 3.98 1qjoA19 GLU 4 HB2 -0.05 0.00 -0.05 -0.04 2.09 1.95 1qjoA19 GLU 4 HB3 -0.04 0.05 0.03 -0.04 1.99 1.99 1qjoA19 GLU 4 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 1qjoA19 GLU 4 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 1qjoA19 VAL 5 H -0.12 0.46 0.34 -0.55 8.24 8.38 1qjoA19 VAL 5 HA -0.07 0.13 0.90 -0.75 4.13 4.34 1qjoA19 VAL 5 HB -0.40 -0.18 0.17 -0.04 2.12 1.67 1qjoA19 VAL 5 HG13 -0.33 0.01 -0.13 -0.04 0.97 0.48 1qjoA19 VAL 5 HG23 -1.50 -0.03 -0.19 -0.04 0.95 -0.81 1qjoA19 ASN 6 H -0.03 0.18 0.11 -0.55 8.53 8.24 1qjoA19 ASN 6 HA -0.04 0.32 0.95 -0.75 4.76 5.24 1qjoA19 ASN 6 HB2 -0.02 -0.07 -0.17 -0.04 2.88 2.58 1qjoA19 ASN 6 HB3 -0.03 0.01 -0.23 -0.04 2.79 2.50 1qjoA19 ASN 6 HD21 -0.01 0.08 -0.20 -0.04 7.03 6.86 1qjoA19 ASN 6 HD22 -0.01 -0.02 -0.17 -0.04 7.74 7.50 1qjoA19 VAL 7 H -0.01 0.19 0.12 -0.55 8.24 7.98 1qjoA19 VAL 7 HA 0.01 0.26 0.83 -0.75 4.13 4.47 1qjoA19 VAL 7 HB -0.00 -0.07 -0.11 -0.04 2.12 1.90 1qjoA19 VAL 7 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1qjoA19 VAL 7 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.85 1qjoA19 PRO 8 HA 0.01 0.10 0.49 -0.51 4.44 4.53 1qjoA19 PRO 8 HB2 0.02 0.00 0.14 -0.04 2.28 2.40 1qjoA19 PRO 8 HB3 0.03 0.08 0.10 -0.04 2.02 2.18 1qjoA19 PRO 8 HG2 0.02 0.03 0.21 -0.04 2.03 2.25 1qjoA19 PRO 8 HG3 0.03 0.10 0.08 -0.04 2.03 2.20 1qjoA19 PRO 8 HD2 0.02 0.10 0.19 -0.04 3.68 3.94 1qjoA19 PRO 8 HD3 0.03 0.22 0.19 -0.04 3.65 4.05 1qjoA19 ASP 9 H 0.01 0.20 0.14 -0.55 8.40 8.21 1qjoA19 ASP 9 HA 0.01 0.14 0.77 -0.75 4.63 4.80 1qjoA19 ASP 9 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1qjoA19 ASP 9 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 1qjoA19 ILE 10 H 0.00 0.15 -0.01 -0.55 8.25 7.85 1qjoA19 ILE 10 HA 0.01 0.17 0.45 -0.75 4.18 4.05 1qjoA19 ILE 10 HB 0.00 0.00 0.10 -0.04 1.89 1.96 1qjoA19 ILE 10 HG12 0.00 0.03 -0.07 -0.04 1.49 1.41 1qjoA19 ILE 10 HG13 0.00 0.01 -0.21 -0.04 1.21 0.98 1qjoA19 ILE 10 HG23 0.01 0.06 -0.15 -0.04 0.93 0.81 1qjoA19 ILE 10 HD13 0.00 -0.01 -0.58 -0.04 0.88 0.24 1qjoA19 GLY 11 H 0.00 0.14 -0.02 -0.55 8.43 8.01 1qjoA19 GLY 11 HA2 0.00 0.13 0.60 -0.51 4.01 4.24 1qjoA19 GLY 11 HA3 0.00 0.04 0.39 -0.51 4.01 3.94 1qjoA19 GLY 12 H 0.00 0.51 -0.23 -0.55 8.43 8.16 1qjoA19 GLY 12 HA2 0.00 0.09 0.54 -0.51 4.01 4.14 1qjoA19 GLY 12 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 1qjoA19 ASP 13 H 0.00 0.04 0.03 -0.55 8.40 7.92 1qjoA19 ASP 13 HA 0.00 0.12 0.49 -0.75 4.63 4.48 1qjoA19 ASP 13 HB2 0.00 0.09 0.03 -0.04 2.71 2.79 1qjoA19 ASP 13 HB3 0.00 0.01 0.15 -0.04 2.70 2.82 1qjoA19 GLU 14 H 0.00 0.08 0.18 -0.55 8.60 8.32 1qjoA19 GLU 14 HA -0.00 0.17 1.04 -0.75 4.29 4.75 1qjoA19 GLU 14 HB2 -0.00 0.15 0.03 -0.04 2.09 2.23 1qjoA19 GLU 14 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.92 1qjoA19 GLU 14 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 1qjoA19 GLU 14 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 1qjoA19 VAL 15 H 0.00 0.60 0.37 -0.55 8.24 8.66 1qjoA19 VAL 15 HA 0.00 0.22 1.08 -0.75 4.13 4.68 1qjoA19 VAL 15 HB 0.00 -0.01 0.11 -0.04 2.12 2.18 1qjoA19 VAL 15 HG13 0.00 -0.02 -0.30 -0.04 0.97 0.61 1qjoA19 VAL 15 HG23 0.00 -0.02 -0.06 -0.04 0.95 0.84 1qjoA19 GLU 16 H 0.00 0.54 0.23 -0.55 8.60 8.83 1qjoA19 GLU 16 HA 0.00 0.31 0.79 -0.75 4.29 4.64 1qjoA19 GLU 16 HB2 0.00 -0.15 -0.10 -0.04 2.09 1.81 1qjoA19 GLU 16 HB3 0.00 0.00 -0.01 -0.04 1.99 1.94 1qjoA19 GLU 16 HG2 0.00 0.08 -0.20 -0.04 2.34 2.17 1qjoA19 GLU 16 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 1qjoA19 VAL 17 H 0.00 0.41 0.31 -0.55 8.24 8.41 1qjoA19 VAL 17 HA 0.01 0.27 0.94 -0.75 4.13 4.59 1qjoA19 VAL 17 HB 0.01 0.08 0.35 -0.04 2.12 2.51 1qjoA19 VAL 17 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 1qjoA19 VAL 17 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 1qjoA19 THR 18 H 0.01 0.66 0.18 -0.55 8.28 8.58 1qjoA19 THR 18 HA 0.00 0.11 0.62 -0.75 4.39 4.38 1qjoA19 THR 18 HB 0.00 0.02 -0.14 -0.04 4.32 4.16 1qjoA19 THR 18 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1qjoA19 GLU 19 H 0.01 0.27 0.10 -0.55 8.60 8.43 1qjoA19 GLU 19 HA 0.01 0.22 0.79 -0.75 4.29 4.55 1qjoA19 GLU 19 HB2 0.00 -0.09 0.18 -0.04 2.09 2.14 1qjoA19 GLU 19 HB3 0.00 0.07 0.04 -0.04 1.99 2.07 1qjoA19 GLU 19 HG2 0.00 0.14 -0.11 -0.04 2.34 2.34 1qjoA19 GLU 19 HG3 0.00 -0.14 -0.57 -0.04 2.34 1.59 1qjoA19 VAL 20 H 0.01 0.21 -0.04 -0.55 8.24 7.86 1qjoA19 VAL 20 HA 0.02 0.06 0.58 -0.75 4.13 4.03 1qjoA19 VAL 20 HB 0.01 -0.06 -0.02 -0.04 2.12 2.01 1qjoA19 VAL 20 HG13 0.01 0.01 0.05 -0.04 0.97 0.99 1qjoA19 VAL 20 HG23 0.02 0.06 0.03 -0.04 0.95 1.02 1qjoA19 MET 21 H 0.01 0.42 0.06 -0.55 8.47 8.41 1qjoA19 MET 21 HA 0.00 -0.08 0.25 -0.75 4.52 3.94 1qjoA19 MET 21 HB2 0.01 0.23 -0.20 -0.04 2.15 2.15 1qjoA19 MET 21 HB3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1qjoA19 MET 21 HG2 0.01 0.02 0.02 -0.04 2.63 2.64 1qjoA19 MET 21 HG3 0.01 -0.09 -0.17 -0.04 2.56 2.27 1qjoA19 MET 21 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.04 1qjoA19 VAL 22 H 0.02 0.23 -0.35 -0.55 8.24 7.59 1qjoA19 VAL 22 HA -0.01 0.10 0.87 -0.75 4.13 4.33 1qjoA19 VAL 22 HB 0.01 -0.05 -0.06 -0.04 2.12 1.98 1qjoA19 VAL 22 HG13 -0.08 -0.00 -0.08 -0.04 0.97 0.76 1qjoA19 VAL 22 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 1qjoA19 LYS 23 H -0.02 0.10 0.09 -0.55 8.42 8.03 1qjoA19 LYS 23 HA 0.02 0.22 0.78 -0.75 4.32 4.59 1qjoA19 LYS 23 HB2 -0.00 0.00 -0.08 -0.04 1.87 1.75 1qjoA19 LYS 23 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1qjoA19 LYS 23 HG2 0.01 0.23 -0.57 -0.04 1.46 1.09 1qjoA19 LYS 23 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.29 1qjoA19 LYS 23 HD2 0.02 -0.16 0.11 -0.04 1.69 1.62 1qjoA19 LYS 23 HD3 0.02 0.07 0.04 -0.04 1.68 1.77 1qjoA19 LYS 23 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1qjoA19 LYS 23 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1qjoA19 VAL 24 H 0.02 0.16 0.06 -0.55 8.24 7.93 1qjoA19 VAL 24 HA 0.02 0.02 0.22 -0.75 4.13 3.63 1qjoA19 VAL 24 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 1qjoA19 VAL 24 HG13 0.02 0.09 0.03 -0.04 0.97 1.06 1qjoA19 VAL 24 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.92 1qjoA19 GLY 25 H -0.02 0.17 0.54 -0.55 8.43 8.57 1qjoA19 GLY 25 HA2 -0.02 0.13 0.83 -0.51 4.01 4.44 1qjoA19 GLY 25 HA3 -0.03 0.01 0.36 -0.51 4.01 3.84 1qjoA19 ASP 26 H -0.07 0.21 0.38 -0.55 8.40 8.37 1qjoA19 ASP 26 HA -0.06 0.15 0.95 -0.75 4.63 4.91 1qjoA19 ASP 26 HB2 -0.06 0.14 0.20 -0.04 2.71 2.95 1qjoA19 ASP 26 HB3 -0.08 0.09 -0.06 -0.04 2.70 2.62 1qjoA19 LYS 27 H -0.08 0.17 0.17 -0.55 8.42 8.13 1qjoA19 LYS 27 HA -0.14 0.01 0.47 -0.75 4.32 3.90 1qjoA19 LYS 27 HB2 -0.08 0.03 -0.02 -0.04 1.87 1.76 1qjoA19 LYS 27 HB3 -0.07 -0.09 0.06 -0.04 1.79 1.65 1qjoA19 LYS 27 HG2 -0.05 0.04 0.07 -0.04 1.46 1.47 1qjoA19 LYS 27 HG3 -0.05 0.03 0.16 -0.04 1.46 1.55 1qjoA19 LYS 27 HD2 -0.07 -0.11 0.17 -0.04 1.69 1.64 1qjoA19 LYS 27 HD3 -0.06 0.02 0.13 -0.04 1.68 1.73 1qjoA19 LYS 27 HE2 -0.03 0.02 0.05 -0.04 2.99 2.99 1qjoA19 LYS 27 HE3 -0.04 0.03 0.08 -0.04 2.99 3.02 1qjoA19 VAL 28 H -0.28 0.63 0.47 -0.55 8.24 8.50 1qjoA19 VAL 28 HA -0.17 0.13 0.87 -0.75 4.13 4.21 1qjoA19 VAL 28 HB -0.72 -0.08 0.12 -0.04 2.12 1.39 1qjoA19 VAL 28 HG13 -0.09 0.00 -0.08 -0.04 0.97 0.77 1qjoA19 VAL 28 HG23 -0.74 -0.00 -0.12 -0.04 0.95 0.05 1qjoA19 ALA 29 H -0.09 0.18 0.09 -0.55 8.40 8.03 1qjoA19 ALA 29 HA -0.10 0.14 0.98 -0.75 4.34 4.61 1qjoA19 ALA 29 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 1qjoA19 ALA 30 H -0.02 0.09 -0.08 -0.55 8.40 7.85 1qjoA19 ALA 30 HA 0.02 0.25 0.38 -0.75 4.34 4.23 1qjoA19 ALA 30 HB3 0.05 -0.02 0.01 -0.04 1.41 1.41 1qjoA19 GLU 31 H -0.00 0.34 0.48 -0.55 8.60 8.87 1qjoA19 GLU 31 HA 0.01 0.04 0.29 -0.75 4.29 3.87 1qjoA19 GLU 31 HB2 0.00 0.09 0.15 -0.04 2.09 2.29 1qjoA19 GLU 31 HB3 -0.00 -0.06 -0.53 -0.04 1.99 1.35 1qjoA19 GLU 31 HG2 -0.01 0.01 -0.36 -0.04 2.34 1.93 1qjoA19 GLU 31 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1qjoA19 GLN 32 H -0.01 0.52 0.28 -0.55 8.47 8.71 1qjoA19 GLN 32 HA -0.01 0.09 0.66 -0.75 4.36 4.35 1qjoA19 GLN 32 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.14 1qjoA19 GLN 32 HB3 -0.03 -0.00 0.25 -0.04 2.02 2.20 1qjoA19 GLN 32 HG2 -0.02 0.21 -0.23 -0.04 2.40 2.32 1qjoA19 GLN 32 HG3 -0.02 -0.03 0.02 -0.04 2.39 2.33 1qjoA19 GLN 32 HE21 -0.05 0.11 0.07 -0.04 6.97 7.06 1qjoA19 GLN 32 HE22 -0.03 -0.05 0.02 -0.04 7.69 7.59 1qjoA19 SER 33 H -0.00 0.16 0.16 -0.55 8.46 8.24 1qjoA19 SER 33 HA 0.01 -0.07 0.23 -0.75 4.49 3.92 1qjoA19 SER 33 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1qjoA19 SER 33 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 1qjoA19 LEU 34 H 0.03 0.46 0.44 -0.55 8.37 8.74 1qjoA19 LEU 34 HA 0.03 0.09 0.57 -0.75 4.35 4.29 1qjoA19 LEU 34 HB2 0.05 0.13 -0.09 -0.04 1.64 1.69 1qjoA19 LEU 34 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.57 1qjoA19 LEU 34 HG 0.08 0.01 -0.09 -0.04 1.64 1.60 1qjoA19 LEU 34 HD13 0.22 0.03 -0.12 -0.04 0.93 1.01 1qjoA19 LEU 34 HD23 0.16 -0.02 -0.10 -0.04 0.89 0.89 1qjoA19 ILE 35 H 0.03 0.44 0.18 -0.55 8.25 8.35 1qjoA19 ILE 35 HA 0.02 0.14 0.83 -0.75 4.18 4.41 1qjoA19 ILE 35 HB 0.02 -0.01 -0.11 -0.04 1.89 1.74 1qjoA19 ILE 35 HG12 0.02 0.01 0.01 -0.04 1.49 1.50 1qjoA19 ILE 35 HG13 0.01 -0.01 -0.13 -0.04 1.21 1.04 1qjoA19 ILE 35 HG23 0.04 -0.02 -0.33 -0.04 0.93 0.58 1qjoA19 ILE 35 HD13 0.01 0.00 -0.17 -0.04 0.88 0.68 1qjoA19 THR 36 H 0.01 0.63 0.31 -0.55 8.28 8.68 1qjoA19 THR 36 HA 0.01 0.05 0.73 -0.75 4.39 4.42 1qjoA19 THR 36 HB 0.01 -0.25 0.17 -0.04 4.32 4.21 1qjoA19 THR 36 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 1qjoA19 VAL 37 H 0.01 0.71 0.42 -0.55 8.24 8.83 1qjoA19 VAL 37 HA 0.01 0.15 1.10 -0.75 4.13 4.64 1qjoA19 VAL 37 HB 0.00 0.05 -0.00 -0.04 2.12 2.13 1qjoA19 VAL 37 HG13 0.01 0.03 -0.30 -0.04 0.97 0.66 1qjoA19 VAL 37 HG23 0.01 -0.05 -0.29 -0.04 0.95 0.58 1qjoA19 GLU 38 H 0.00 0.52 0.21 -0.55 8.60 8.79 1qjoA19 GLU 38 HA 0.00 0.16 0.74 -0.75 4.29 4.43 1qjoA19 GLU 38 HB2 0.00 -0.01 -0.18 -0.04 2.09 1.86 1qjoA19 GLU 38 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1qjoA19 GLU 38 HG2 0.00 0.08 0.00 -0.04 2.34 2.38 1qjoA19 GLU 38 HG3 0.00 0.04 -0.05 -0.04 2.34 2.29 1qjoA19 GLY 39 H 0.00 0.18 0.04 -0.55 8.43 8.10 1qjoA19 GLY 39 HA2 0.00 0.23 0.69 -0.51 4.01 4.42 1qjoA19 GLY 39 HA3 0.00 0.03 0.39 -0.51 4.01 3.93 1qjoA19 ASP 40 H 0.00 0.11 -0.07 -0.55 8.40 7.89 1qjoA19 ASP 40 HA 0.00 0.17 0.52 -0.75 4.63 4.58 1qjoA19 ASP 40 HB2 0.00 0.19 -0.15 -0.04 2.71 2.71 1qjoA19 ASP 40 HB3 0.00 0.00 0.04 -0.04 2.70 2.70 1qjoA19 LYS 41 H 0.00 0.14 0.10 -0.55 8.42 8.11 1qjoA19 LYS 41 HA 0.00 0.04 0.36 -0.75 4.32 3.97 1qjoA19 LYS 41 HB2 0.00 0.03 -0.00 -0.04 1.87 1.85 1qjoA19 LYS 41 HB3 0.00 0.05 0.04 -0.04 1.79 1.83 1qjoA19 LYS 41 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1qjoA19 LYS 41 HG3 0.00 -0.01 0.13 -0.04 1.46 1.54 1qjoA19 LYS 41 HD2 0.00 -0.13 0.02 -0.04 1.69 1.55 1qjoA19 LYS 41 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 1qjoA19 LYS 41 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 1qjoA19 LYS 41 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1qjoA19 ALA 42 H 0.00 0.04 -0.30 -0.55 8.40 7.59 1qjoA19 ALA 42 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1qjoA19 ALA 42 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 1qjoA19 SER 43 H 0.00 0.11 0.14 -0.55 8.46 8.17 1qjoA19 SER 43 HA 0.00 -0.01 0.52 -0.75 4.49 4.25 1qjoA19 SER 43 HB2 0.00 -0.01 0.12 -0.04 3.95 4.03 1qjoA19 SER 43 HB3 0.00 0.05 0.05 -0.04 3.93 3.99 1qjoA19 MET 44 H 0.00 0.53 0.46 -0.55 8.47 8.91 1qjoA19 MET 44 HA 0.00 0.14 0.84 -0.75 4.52 4.75 1qjoA19 MET 44 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 1qjoA19 MET 44 HB3 0.00 0.01 0.00 -0.04 2.03 2.01 1qjoA19 MET 44 HG2 0.00 0.12 -0.31 -0.04 2.63 2.41 1qjoA19 MET 44 HG3 0.00 -0.04 -0.14 -0.04 2.56 2.35 1qjoA19 MET 44 HE3 0.00 0.01 -0.09 -0.04 2.10 1.98 1qjoA19 GLU 45 H 0.01 0.19 0.21 -0.55 8.60 8.46 1qjoA19 GLU 45 HA 0.01 0.05 0.99 -0.75 4.29 4.59 1qjoA19 GLU 45 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 1qjoA19 GLU 45 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 1qjoA19 GLU 45 HG2 0.01 0.07 -0.10 -0.04 2.34 2.28 1qjoA19 GLU 45 HG3 0.00 0.03 -0.23 -0.04 2.34 2.10 1qjoA19 VAL 46 H 0.01 0.26 0.12 -0.55 8.24 8.09 1qjoA19 VAL 46 HA 0.02 0.24 0.90 -0.75 4.13 4.53 1qjoA19 VAL 46 HB 0.01 0.14 0.12 -0.04 2.12 2.36 1qjoA19 VAL 46 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 1qjoA19 VAL 46 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 1qjoA19 PRO 47 HA 0.02 -0.06 0.57 -0.51 4.44 4.46 1qjoA19 PRO 47 HB2 0.02 0.01 -0.22 -0.04 2.28 2.04 1qjoA19 PRO 47 HB3 0.01 0.02 -0.17 -0.04 2.02 1.84 1qjoA19 PRO 47 HG2 0.03 0.07 -0.23 -0.04 2.03 1.86 1qjoA19 PRO 47 HG3 0.02 0.06 -0.08 -0.04 2.03 1.99 1qjoA19 PRO 47 HD2 0.02 0.14 0.19 -0.04 3.68 3.99 1qjoA19 PRO 47 HD3 0.02 0.13 -0.02 -0.04 3.65 3.73 1qjoA19 ALA 48 H 0.02 0.28 0.01 -0.55 8.40 8.17 1qjoA19 ALA 48 HA 0.10 0.11 0.40 -0.75 4.34 4.19 1qjoA19 ALA 48 HB3 0.00 0.07 -0.19 -0.04 1.41 1.26 1qjoA19 PRO 49 HA 0.10 0.00 0.23 -0.51 4.44 4.27 1qjoA19 PRO 49 HB2 0.37 -0.02 0.04 -0.04 2.28 2.63 1qjoA19 PRO 49 HB3 0.12 -0.01 0.07 -0.04 2.02 2.16 1qjoA19 PRO 49 HG2 0.06 -0.05 0.15 -0.04 2.03 2.14 1qjoA19 PRO 49 HG3 0.05 0.13 0.23 -0.04 2.03 2.40 1qjoA19 PRO 49 HD2 0.13 0.02 0.16 -0.04 3.68 3.96 1qjoA19 PRO 49 HD3 0.07 0.40 0.34 -0.04 3.65 4.41 1qjoA19 PHE 50 H 0.18 0.11 -0.49 -0.55 8.34 7.59 1qjoA19 PHE 50 HA 0.04 0.11 0.58 -0.75 4.62 4.60 1qjoA19 PHE 50 HB2 0.05 -0.03 0.08 -0.04 3.15 3.21 1qjoA19 PHE 50 HB3 0.04 0.07 -0.30 -0.04 3.06 2.83 1qjoA19 PHE 50 HD2 0.07 -0.04 -0.16 -0.04 7.28 7.11 1qjoA19 PHE 50 HE2 0.05 0.02 -0.20 -0.04 7.38 7.22 1qjoA19 PHE 50 HZ 0.24 0.02 -0.15 -0.04 7.32 7.39 1qjoA19 ALA 51 H 0.15 0.16 0.13 -0.55 8.40 8.29 1qjoA19 ALA 51 HA -0.18 0.36 1.12 -0.75 4.34 4.88 1qjoA19 ALA 51 HB3 -0.00 -0.03 0.19 -0.04 1.41 1.53 1qjoA19 GLY 52 H -0.50 0.62 0.30 -0.55 8.43 8.31 1qjoA19 GLY 52 HA2 -0.27 0.04 0.38 -0.51 4.01 3.65 1qjoA19 GLY 52 HA3 -0.11 0.01 0.85 -0.51 4.01 4.25 1qjoA19 VAL 53 H -0.16 0.57 0.46 -0.55 8.24 8.56 1qjoA19 VAL 53 HA -0.36 0.35 0.97 -0.75 4.13 4.34 1qjoA19 VAL 53 HB -0.08 0.02 -0.10 -0.04 2.12 1.92 1qjoA19 VAL 53 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.50 1qjoA19 VAL 53 HG23 -0.09 -0.03 -0.14 -0.04 0.95 0.65 1qjoA19 VAL 54 H -0.23 0.30 0.28 -0.55 8.24 8.04 1qjoA19 VAL 54 HA 0.19 0.15 0.67 -0.75 4.13 4.38 1qjoA19 VAL 54 HB 0.01 -0.12 -0.06 -0.04 2.12 1.90 1qjoA19 VAL 54 HG13 0.23 0.00 -0.28 -0.04 0.97 0.88 1qjoA19 VAL 54 HG23 -0.12 0.02 -0.12 -0.04 0.95 0.69 1qjoA19 LYS 55 H 0.18 0.67 0.38 -0.55 8.42 9.09 1qjoA19 LYS 55 HA 0.04 0.14 0.85 -0.75 4.32 4.59 1qjoA19 LYS 55 HB2 0.10 0.02 -0.06 -0.04 1.87 1.88 1qjoA19 LYS 55 HB3 0.07 -0.02 0.07 -0.04 1.79 1.86 1qjoA19 LYS 55 HG2 0.04 0.04 -0.06 -0.04 1.46 1.45 1qjoA19 LYS 55 HG3 0.03 0.00 -0.01 -0.04 1.46 1.45 1qjoA19 LYS 55 HD2 0.02 0.04 -0.19 -0.04 1.69 1.52 1qjoA19 LYS 55 HD3 0.05 -0.05 -0.25 -0.04 1.68 1.39 1qjoA19 LYS 55 HE2 0.03 0.07 -0.07 -0.04 2.99 2.98 1qjoA19 LYS 55 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1qjoA19 GLU 56 H 0.08 0.32 0.30 -0.55 8.60 8.76 1qjoA19 GLU 56 HA 0.04 0.16 0.79 -0.75 4.29 4.53 1qjoA19 GLU 56 HB2 0.03 0.06 -0.07 -0.04 2.09 2.08 1qjoA19 GLU 56 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 1qjoA19 GLU 56 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 1qjoA19 GLU 56 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 1qjoA19 LEU 57 H 0.03 0.33 0.24 -0.55 8.37 8.43 1qjoA19 LEU 57 HA 0.02 0.08 0.59 -0.75 4.35 4.29 1qjoA19 LEU 57 HB2 0.02 0.14 0.24 -0.04 1.64 2.00 1qjoA19 LEU 57 HB3 0.06 -0.02 -0.17 -0.04 1.64 1.46 1qjoA19 LEU 57 HG 0.03 -0.00 -0.14 -0.04 1.64 1.48 1qjoA19 LEU 57 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 1qjoA19 LEU 57 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1qjoA19 LYS 58 H 0.00 0.30 0.11 -0.55 8.42 8.29 1qjoA19 LYS 58 HA 0.01 0.18 0.82 -0.75 4.32 4.57 1qjoA19 LYS 58 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 1qjoA19 LYS 58 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1qjoA19 LYS 58 HG2 0.01 0.16 -0.25 -0.04 1.46 1.34 1qjoA19 LYS 58 HG3 0.01 -0.18 -0.52 -0.04 1.46 0.73 1qjoA19 LYS 58 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1qjoA19 LYS 58 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1qjoA19 LYS 58 HE2 0.01 0.03 -0.08 -0.04 2.99 2.90 1qjoA19 LYS 58 HE3 0.01 -0.05 -0.16 -0.04 2.99 2.74 1qjoA19 VAL 59 H 0.01 0.17 -0.12 -0.55 8.24 7.75 1qjoA19 VAL 59 HA 0.00 0.11 0.72 -0.75 4.13 4.21 1qjoA19 VAL 59 HB -0.00 0.15 -0.08 -0.04 2.12 2.15 1qjoA19 VAL 59 HG13 0.01 -0.05 -0.12 -0.04 0.97 0.76 1qjoA19 VAL 59 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1qjoA19 ASN 60 H 0.01 0.12 0.10 -0.55 8.53 8.21 1qjoA19 ASN 60 HA 0.01 0.18 0.63 -0.75 4.76 4.82 1qjoA19 ASN 60 HB2 0.01 -0.02 -0.20 -0.04 2.88 2.63 1qjoA19 ASN 60 HB3 0.01 0.06 -0.01 -0.04 2.79 2.80 1qjoA19 ASN 60 HD21 0.01 -0.09 -0.38 -0.04 7.03 6.53 1qjoA19 ASN 60 HD22 0.01 0.00 -0.09 -0.04 7.74 7.62 1qjoA19 VAL 61 H 0.01 0.20 0.10 -0.55 8.24 8.00 1qjoA19 VAL 61 HA 0.01 0.13 0.71 -0.75 4.13 4.22 1qjoA19 VAL 61 HB 0.00 0.02 0.23 -0.04 2.12 2.33 1qjoA19 VAL 61 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 1qjoA19 VAL 61 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1qjoA19 GLY 62 H 0.00 0.34 0.47 -0.55 8.43 8.69 1qjoA19 GLY 62 HA2 0.00 0.14 0.73 -0.51 4.01 4.38 1qjoA19 GLY 62 HA3 0.00 -0.03 0.32 -0.51 4.01 3.79 1qjoA19 ASP 63 H 0.00 0.22 0.19 -0.55 8.40 8.26 1qjoA19 ASP 63 HA 0.00 0.18 0.78 -0.75 4.63 4.83 1qjoA19 ASP 63 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1qjoA19 ASP 63 HB3 0.00 0.06 0.10 -0.04 2.70 2.83 1qjoA19 LYS 64 H 0.00 0.15 0.17 -0.55 8.42 8.19 1qjoA19 LYS 64 HA 0.00 0.26 1.09 -0.75 4.32 4.92 1qjoA19 LYS 64 HB2 -0.00 0.05 -0.11 -0.04 1.87 1.77 1qjoA19 LYS 64 HB3 0.00 -0.04 -0.19 -0.04 1.79 1.52 1qjoA19 LYS 64 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 1qjoA19 LYS 64 HG3 -0.00 -0.05 0.10 -0.04 1.46 1.47 1qjoA19 LYS 64 HD2 -0.00 0.00 -0.44 -0.04 1.69 1.21 1qjoA19 LYS 64 HD3 -0.00 0.03 -0.21 -0.04 1.68 1.45 1qjoA19 LYS 64 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.89 1qjoA19 LYS 64 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1qjoA19 VAL 65 H -0.00 0.91 0.40 -0.55 8.24 9.00 1qjoA19 VAL 65 HA -0.00 0.12 0.77 -0.75 4.13 4.27 1qjoA19 VAL 65 HB -0.00 -0.00 -0.08 -0.04 2.12 1.99 1qjoA19 VAL 65 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.94 1qjoA19 VAL 65 HG23 -0.00 0.04 -0.33 -0.04 0.95 0.62 1qjoA19 LYS 66 H -0.01 0.23 0.21 -0.55 8.42 8.30 1qjoA19 LYS 66 HA -0.00 0.11 0.55 -0.75 4.32 4.22 1qjoA19 LYS 66 HB2 -0.00 0.04 -0.25 -0.04 1.87 1.62 1qjoA19 LYS 66 HB3 -0.00 -0.01 -0.11 -0.04 1.79 1.62 1qjoA19 LYS 66 HG2 -0.00 0.10 0.03 -0.04 1.46 1.54 1qjoA19 LYS 66 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1qjoA19 LYS 66 HD2 -0.00 0.15 -0.32 -0.04 1.69 1.48 1qjoA19 LYS 66 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1qjoA19 LYS 66 HE2 -0.00 -0.08 -0.11 -0.04 2.99 2.76 1qjoA19 LYS 66 HE3 -0.00 0.08 -0.04 -0.04 2.99 2.98 1qjoA19 THR 67 H -0.00 0.17 0.07 -0.55 8.28 7.97 1qjoA19 THR 67 HA -0.00 0.16 0.36 -0.75 4.39 4.15 1qjoA19 THR 67 HB -0.00 0.07 0.08 -0.04 4.32 4.43 1qjoA19 THR 67 HG23 0.00 0.07 0.10 -0.04 1.22 1.35 1qjoA19 GLY 68 H -0.00 0.51 0.40 -0.55 8.43 8.80 1qjoA19 GLY 68 HA2 -0.01 0.13 0.70 -0.51 4.01 4.32 1qjoA19 GLY 68 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1qjoA19 SER 69 H -0.01 0.65 0.07 -0.55 8.46 8.62 1qjoA19 SER 69 HA -0.01 0.05 0.48 -0.75 4.49 4.25 1qjoA19 SER 69 HB2 -0.01 -0.10 0.22 -0.04 3.95 4.01 1qjoA19 SER 69 HB3 -0.01 0.09 0.06 -0.04 3.93 4.03 1qjoA19 LEU 70 H -0.02 0.14 0.17 -0.55 8.37 8.12 1qjoA19 LEU 70 HA -0.04 0.16 0.38 -0.75 4.35 4.10 1qjoA19 LEU 70 HB2 -0.02 -0.01 0.17 -0.04 1.64 1.73 1qjoA19 LEU 70 HB3 -0.03 -0.01 0.19 -0.04 1.64 1.74 1qjoA19 LEU 70 HG -0.05 -0.03 -0.10 -0.04 1.64 1.42 1qjoA19 LEU 70 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.73 1qjoA19 LEU 70 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1qjoA19 ILE 71 H -0.04 0.42 0.26 -0.55 8.25 8.34 1qjoA19 ILE 71 HA -0.03 -0.04 0.24 -0.75 4.18 3.60 1qjoA19 ILE 71 HB -0.08 -0.05 -0.03 -0.04 1.89 1.69 1qjoA19 ILE 71 HG12 -0.02 -0.05 -0.11 -0.04 1.49 1.27 1qjoA19 ILE 71 HG13 -0.03 0.09 0.06 -0.04 1.21 1.29 1qjoA19 ILE 71 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 1qjoA19 ILE 71 HD13 -0.06 0.05 -0.52 -0.04 0.88 0.32 1qjoA19 MET 72 H -0.13 0.28 0.01 -0.55 8.47 8.08 1qjoA19 MET 72 HA -0.03 0.06 0.78 -0.75 4.52 4.58 1qjoA19 MET 72 HB2 0.05 0.00 0.01 -0.04 2.15 2.17 1qjoA19 MET 72 HB3 0.01 0.04 -0.17 -0.04 2.03 1.87 1qjoA19 MET 72 HG2 -0.13 -0.06 -0.17 -0.04 2.63 2.23 1qjoA19 MET 72 HG3 -0.49 -0.00 -0.22 -0.04 2.56 1.80 1qjoA19 MET 72 HE3 0.05 0.01 -0.21 -0.04 2.10 1.92 1qjoA19 ILE 73 H 0.03 0.63 0.39 -0.55 8.25 8.76 1qjoA19 ILE 73 HA -0.02 0.05 0.95 -0.75 4.18 4.41 1qjoA19 ILE 73 HB 0.06 -0.12 0.23 -0.04 1.89 2.01 1qjoA19 ILE 73 HG12 -0.00 0.01 -0.17 -0.04 1.49 1.29 1qjoA19 ILE 73 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 1qjoA19 ILE 73 HG23 0.04 0.00 -0.06 -0.04 0.93 0.86 1qjoA19 ILE 73 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.75 1qjoA19 PHE 74 H 0.15 0.56 0.07 -0.55 8.34 8.57 1qjoA19 PHE 74 HA 0.04 0.18 0.97 -0.75 4.62 5.05 1qjoA19 PHE 74 HB2 0.36 0.26 0.07 -0.04 3.15 3.80 1qjoA19 PHE 74 HB3 0.04 -0.12 0.17 -0.04 3.06 3.10 1qjoA19 PHE 74 HD2 -0.39 -0.01 -0.31 -0.04 7.28 6.52 1qjoA19 PHE 74 HE2 -0.12 -0.01 -0.18 -0.04 7.38 7.04 1qjoA19 PHE 74 HZ -0.05 0.01 -0.16 -0.04 7.32 7.07 1qjoA19 GLU 75 H 0.17 0.38 0.41 -0.55 8.60 9.01 1qjoA19 GLU 75 HA 0.16 0.10 0.44 -0.75 4.29 4.23 1qjoA19 GLU 75 HB2 0.09 0.12 -0.23 -0.04 2.09 2.03 1qjoA19 GLU 75 HB3 0.06 -0.03 -0.09 -0.04 1.99 1.88 1qjoA19 GLU 75 HG2 0.04 0.08 -0.09 -0.04 2.34 2.32 1qjoA19 GLU 75 HG3 0.05 -0.10 -0.11 -0.04 2.34 2.14 1qjoA19 VAL 76 H 0.09 0.25 0.02 -0.55 8.24 8.05 1qjoA19 VAL 76 HA 0.06 0.15 1.18 -0.75 4.13 4.77 1qjoA19 VAL 76 HB 0.09 0.06 0.12 -0.04 2.12 2.35 1qjoA19 VAL 76 HG13 0.29 0.03 -0.20 -0.04 0.97 1.05 1qjoA19 VAL 76 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 1qjoA19 GLU 77 H 0.00 0.12 -0.12 -0.55 8.60 8.05 1qjoA19 GLU 77 HA 0.01 0.14 0.38 -0.75 4.29 4.05 1qjoA19 GLU 77 HB2 -0.03 -0.15 0.10 -0.04 2.09 1.97 1qjoA19 GLU 77 HB3 -0.01 0.09 -0.00 -0.04 1.99 2.02 1qjoA19 GLU 77 HG2 0.00 0.09 -0.06 -0.04 2.34 2.33 1qjoA19 GLU 77 HG3 -0.00 -0.09 -0.12 -0.04 2.34 2.09 1qjoA19 GLY 78 H -0.02 -0.08 0.06 -0.55 8.43 7.84 1qjoA19 GLY 78 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1qjoA19 GLY 78 HA3 -0.00 0.26 0.59 -0.51 4.01 4.35 1qjoA19 ALA 79 H -0.02 -0.09 0.02 -0.55 8.40 7.76 1qjoA19 ALA 79 HA -0.05 0.02 0.16 -0.75 4.34 3.72 1qjoA19 ALA 79 HB3 -0.01 0.07 -0.02 -0.04 1.41 1.41 1qjoA19 ALA 80 H -0.03 -0.12 -0.50 -0.55 8.40 7.20 1qjoA19 ALA 80 HA -0.04 0.07 0.12 -0.75 4.34 3.73 1qjoA19 ALA 80 HB3 -0.02 0.09 -0.06 -0.04 1.41 1.38