============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 -3.020 -7.048 5.285 -99.200 -91.000 HIS 15 0.900 6.709 0.650 5.741 -99.200 -91.000 PHE 16 1.000 3.576 -0.321 -2.710 -99.200 -91.000 HIS 23 0.900 3.753 -14.058 -10.381 -99.200 -91.000 TYR 31 0.840 5.393 3.437 -5.803 -99.200 -91.000 PHE 44 1.000 8.830 -0.549 -8.844 -99.200 -91.000 PHE 46 1.000 14.423 -7.564 -2.288 -99.200 -91.000 HIS 55 0.900 12.501 -12.084 -10.062 -99.200 -91.000 TYR 71 0.840 17.387 4.050 -8.496 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA8 TYR 21 H -0.18 0.11 0.11 -0.55 8.29 7.78 2asqA8 TYR 21 HA -0.02 -0.10 0.21 -0.75 4.56 3.91 2asqA8 TYR 21 HB2 -0.02 -0.06 -0.12 -0.04 3.06 2.82 2asqA8 TYR 21 HB3 -0.01 0.20 -0.03 -0.04 2.98 3.09 2asqA8 TYR 21 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.05 2asqA8 TYR 21 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.77 2asqA8 ILE 22 H 0.11 0.67 0.29 -0.55 8.25 8.76 2asqA8 ILE 22 HA 0.03 0.09 0.81 -0.75 4.18 4.36 2asqA8 ILE 22 HB 0.00 -0.04 -0.07 -0.04 1.89 1.75 2asqA8 ILE 22 HG12 0.03 -0.07 -0.06 -0.04 1.49 1.36 2asqA8 ILE 22 HG13 0.00 0.00 -0.10 -0.04 1.21 1.08 2asqA8 ILE 22 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 2asqA8 ILE 22 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 2asqA8 LYS 23 H 0.02 0.04 0.30 -0.55 8.42 8.23 2asqA8 LYS 23 HA 0.04 0.72 1.17 -0.75 4.32 5.50 2asqA8 LYS 23 HB2 -0.06 -0.07 0.19 -0.04 1.87 1.89 2asqA8 LYS 23 HB3 -0.31 -0.01 0.04 -0.04 1.79 1.48 2asqA8 LYS 23 HG2 -0.57 -0.01 -0.04 -0.04 1.46 0.79 2asqA8 LYS 23 HG3 -0.12 0.11 -0.11 -0.04 1.46 1.30 2asqA8 LYS 23 HD2 -0.08 0.00 -0.09 -0.04 1.69 1.48 2asqA8 LYS 23 HD3 -0.04 0.03 -0.11 -0.04 1.68 1.52 2asqA8 LYS 23 HE2 -0.06 0.04 0.02 -0.04 2.99 2.95 2asqA8 LYS 23 HE3 -0.07 -0.07 0.05 -0.04 2.99 2.86 2asqA8 LEU 24 H 0.23 0.29 0.35 -0.55 8.37 8.70 2asqA8 LEU 24 HA 0.15 0.16 0.85 -0.75 4.35 4.76 2asqA8 LEU 24 HB2 0.12 -0.03 0.01 -0.04 1.64 1.69 2asqA8 LEU 24 HB3 0.08 0.04 -0.17 -0.04 1.64 1.55 2asqA8 LEU 24 HG 0.00 -0.03 -0.47 -0.04 1.64 1.10 2asqA8 LEU 24 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2asqA8 LEU 24 HD23 0.02 0.03 -0.07 -0.04 0.89 0.82 2asqA8 LYS 25 H 0.11 0.91 0.19 -0.55 8.42 9.07 2asqA8 LYS 25 HA -0.08 0.17 0.82 -0.75 4.32 4.48 2asqA8 LYS 25 HB2 -0.03 -0.03 0.18 -0.04 1.87 1.95 2asqA8 LYS 25 HB3 -0.15 -0.00 -0.05 -0.04 1.79 1.55 2asqA8 LYS 25 HG2 -0.66 -0.09 -0.16 -0.04 1.46 0.50 2asqA8 LYS 25 HG3 0.01 0.14 -0.14 -0.04 1.46 1.43 2asqA8 LYS 25 HD2 -0.04 0.04 -0.05 -0.04 1.69 1.60 2asqA8 LYS 25 HD3 -0.06 -0.01 -0.07 -0.04 1.68 1.50 2asqA8 LYS 25 HE2 -0.24 -0.00 -0.10 -0.04 2.99 2.61 2asqA8 LYS 25 HE3 -0.34 -0.04 -0.08 -0.04 2.99 2.50 2asqA8 VAL 26 H -0.00 0.96 0.36 -0.55 8.24 9.01 2asqA8 VAL 26 HA 0.06 0.31 0.77 -0.75 4.13 4.52 2asqA8 VAL 26 HB -0.05 -0.09 0.13 -0.04 2.12 2.06 2asqA8 VAL 26 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 2asqA8 VAL 26 HG23 0.02 0.04 -0.11 -0.04 0.95 0.87 2asqA8 ILE 27 H 0.01 0.81 0.45 -0.55 8.25 8.98 2asqA8 ILE 27 HA -0.02 0.41 0.98 -0.75 4.18 4.79 2asqA8 ILE 27 HB -0.02 -0.11 0.14 -0.04 1.89 1.86 2asqA8 ILE 27 HG12 0.01 0.08 -0.11 -0.04 1.49 1.43 2asqA8 ILE 27 HG13 0.00 -0.05 -0.06 -0.04 1.21 1.06 2asqA8 ILE 27 HG23 -0.02 0.06 -0.02 -0.04 0.93 0.91 2asqA8 ILE 27 HD13 -0.02 0.04 -0.17 -0.04 0.88 0.68 2asqA8 GLY 28 H -0.04 0.16 0.15 -0.55 8.43 8.16 2asqA8 GLY 28 HA2 -0.20 0.31 0.84 -0.51 4.01 4.45 2asqA8 GLY 28 HA3 -0.06 -0.01 0.38 -0.51 4.01 3.81 2asqA8 GLN 29 H -0.11 0.22 0.24 -0.55 8.47 8.28 2asqA8 GLN 29 HA 0.05 0.14 0.47 -0.75 4.36 4.27 2asqA8 GLN 29 HB2 0.09 0.03 0.22 -0.04 2.15 2.45 2asqA8 GLN 29 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2asqA8 GLN 29 HG2 0.09 0.01 0.05 -0.04 2.40 2.50 2asqA8 GLN 29 HG3 0.06 0.03 -0.05 -0.04 2.39 2.39 2asqA8 GLN 29 HE21 0.09 0.01 0.22 -0.04 6.97 7.25 2asqA8 GLN 29 HE22 0.14 0.01 0.07 -0.04 7.69 7.87 2asqA8 ASP 30 H -0.02 0.01 -0.21 -0.55 8.40 7.64 2asqA8 ASP 30 HA 0.01 0.20 0.53 -0.75 4.63 4.61 2asqA8 ASP 30 HB2 0.00 0.07 0.11 -0.04 2.71 2.85 2asqA8 ASP 30 HB3 -0.00 -0.00 0.05 -0.04 2.70 2.70 2asqA8 SER 31 H -0.01 0.26 -0.90 -0.55 8.46 7.27 2asqA8 SER 31 HA -0.01 0.10 0.28 -0.75 4.49 4.11 2asqA8 SER 31 HB2 0.00 0.17 0.03 -0.04 3.95 4.11 2asqA8 SER 31 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 2asqA8 SER 32 H -0.02 -0.14 -0.09 -0.55 8.46 7.66 2asqA8 SER 32 HA -0.01 0.22 0.58 -0.75 4.49 4.53 2asqA8 SER 32 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 2asqA8 SER 32 HB3 0.00 0.09 0.00 -0.04 3.93 3.98 2asqA8 GLU 33 H -0.01 0.16 0.06 -0.55 8.60 8.26 2asqA8 GLU 33 HA -0.04 0.29 0.85 -0.75 4.29 4.64 2asqA8 GLU 33 HB2 -0.03 0.04 -0.15 -0.04 2.09 1.91 2asqA8 GLU 33 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.03 2asqA8 GLU 33 HG2 -0.13 -0.05 -0.12 -0.04 2.34 2.00 2asqA8 GLU 33 HG3 -0.07 0.07 -0.03 -0.04 2.34 2.27 2asqA8 ILE 34 H -0.04 0.61 0.18 -0.55 8.25 8.45 2asqA8 ILE 34 HA -0.04 0.15 1.04 -0.75 4.18 4.58 2asqA8 ILE 34 HB -0.06 -0.04 0.13 -0.04 1.89 1.88 2asqA8 ILE 34 HG12 0.03 -0.12 -0.23 -0.04 1.49 1.13 2asqA8 ILE 34 HG13 0.12 0.01 -0.05 -0.04 1.21 1.25 2asqA8 ILE 34 HG23 -0.12 0.07 -0.01 -0.04 0.93 0.82 2asqA8 ILE 34 HD13 0.01 0.05 -0.04 -0.04 0.88 0.86 2asqA8 HIS 35 H 0.02 0.13 0.16 -0.55 8.41 8.18 2asqA8 HIS 35 HA 0.00 0.27 0.79 -0.75 4.63 4.95 2asqA8 HIS 35 HB2 -0.02 0.01 0.09 -0.04 3.26 3.30 2asqA8 HIS 35 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 2asqA8 HIS 35 HD2 0.05 -0.01 -0.24 -0.04 6.97 6.72 2asqA8 HIS 35 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 2asqA8 PHE 36 H 0.32 0.07 0.26 -0.55 8.34 8.44 2asqA8 PHE 36 HA 0.01 0.16 0.83 -0.75 4.62 4.87 2asqA8 PHE 36 HB2 -0.02 0.16 0.02 -0.04 3.15 3.27 2asqA8 PHE 36 HB3 -0.03 -0.06 -0.07 -0.04 3.06 2.86 2asqA8 PHE 36 HD2 -0.12 -0.02 -0.09 -0.04 7.28 7.01 2asqA8 PHE 36 HE2 -0.42 -0.02 -0.07 -0.04 7.38 6.84 2asqA8 PHE 36 HZ 0.13 -0.03 -0.04 -0.04 7.32 7.34 2asqA8 LYS 37 H 0.21 0.20 0.07 -0.55 8.42 8.34 2asqA8 LYS 37 HA 0.09 0.22 0.86 -0.75 4.32 4.73 2asqA8 LYS 37 HB2 0.08 -0.01 0.16 -0.04 1.87 2.06 2asqA8 LYS 37 HB3 0.07 0.01 0.05 -0.04 1.79 1.88 2asqA8 LYS 37 HG2 0.14 0.03 -0.08 -0.04 1.46 1.52 2asqA8 LYS 37 HG3 0.04 -0.04 -0.13 -0.04 1.46 1.30 2asqA8 LYS 37 HD2 0.33 -0.00 -0.03 -0.04 1.69 1.95 2asqA8 LYS 37 HD3 0.10 0.01 -0.04 -0.04 1.68 1.71 2asqA8 LYS 37 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2asqA8 LYS 37 HE3 0.07 -0.01 0.01 -0.04 2.99 3.02 2asqA8 VAL 38 H 0.04 0.81 0.21 -0.55 8.24 8.75 2asqA8 VAL 38 HA -0.10 0.19 0.92 -0.75 4.13 4.39 2asqA8 VAL 38 HB -0.12 -0.04 0.08 -0.04 2.12 2.00 2asqA8 VAL 38 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.49 2asqA8 VAL 38 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.69 2asqA8 LYS 39 H -0.09 0.20 0.19 -0.55 8.42 8.16 2asqA8 LYS 39 HA 0.00 0.13 0.92 -0.75 4.32 4.62 2asqA8 LYS 39 HB2 -0.02 0.05 -0.02 -0.04 1.87 1.84 2asqA8 LYS 39 HB3 -0.10 0.08 -0.06 -0.04 1.79 1.67 2asqA8 LYS 39 HG2 -0.12 0.01 0.06 -0.04 1.46 1.36 2asqA8 LYS 39 HG3 -0.06 -0.17 -0.01 -0.04 1.46 1.17 2asqA8 LYS 39 HD2 -0.10 0.06 -0.05 -0.04 1.69 1.56 2asqA8 LYS 39 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.55 2asqA8 LYS 39 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2asqA8 LYS 39 HE3 -0.03 -0.05 -0.19 -0.04 2.99 2.68 2asqA8 MET 40 H -0.00 0.20 0.07 -0.55 8.47 8.19 2asqA8 MET 40 HA -0.05 0.11 0.65 -0.75 4.52 4.48 2asqA8 MET 40 HB2 -0.01 0.01 0.19 -0.04 2.15 2.30 2asqA8 MET 40 HB3 -0.03 0.04 0.04 -0.04 2.03 2.04 2asqA8 MET 40 HG2 -0.05 -0.01 -0.11 -0.04 2.63 2.42 2asqA8 MET 40 HG3 -0.02 -0.03 -0.04 -0.04 2.56 2.43 2asqA8 MET 40 HE3 -0.03 0.03 -0.09 -0.04 2.10 1.97 2asqA8 THR 41 H -0.05 0.35 0.17 -0.55 8.28 8.21 2asqA8 THR 41 HA -0.02 0.09 0.44 -0.75 4.39 4.15 2asqA8 THR 41 HB -0.02 -0.07 -0.08 -0.04 4.32 4.11 2asqA8 THR 41 HG23 -0.00 0.00 -0.03 -0.04 1.22 1.15 2asqA8 THR 42 H -0.04 0.13 0.15 -0.55 8.28 7.98 2asqA8 THR 42 HA 0.03 0.09 0.59 -0.75 4.39 4.35 2asqA8 THR 42 HB -0.05 0.05 0.07 -0.04 4.32 4.35 2asqA8 THR 42 HG23 -0.02 -0.00 0.10 -0.04 1.22 1.26 2asqA8 HIS 43 H 0.14 0.10 0.24 -0.55 8.41 8.34 2asqA8 HIS 43 HA -0.05 0.15 0.56 -0.75 4.63 4.53 2asqA8 HIS 43 HB2 -0.04 -0.04 0.23 -0.04 3.26 3.37 2asqA8 HIS 43 HB3 -0.04 -0.09 0.16 -0.04 3.20 3.18 2asqA8 HIS 43 HD2 -0.03 0.02 0.04 -0.04 6.97 6.96 2asqA8 HIS 43 HE1 0.00 0.01 0.06 -0.04 7.75 7.78 2asqA8 LEU 44 H -0.10 0.79 0.38 -0.55 8.37 8.89 2asqA8 LEU 44 HA -0.15 0.05 0.41 -0.75 4.35 3.91 2asqA8 LEU 44 HB2 -0.06 0.25 -0.01 -0.04 1.64 1.78 2asqA8 LEU 44 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.38 2asqA8 LEU 44 HG -0.15 -0.08 -0.21 -0.04 1.64 1.16 2asqA8 LEU 44 HD13 -0.15 0.01 -0.31 -0.04 0.93 0.44 2asqA8 LEU 44 HD23 -0.22 0.00 -0.11 -0.04 0.89 0.53 2asqA8 LYS 45 H 0.04 0.17 -0.42 -0.55 8.42 7.66 2asqA8 LYS 45 HA -0.04 0.07 0.44 -0.75 4.32 4.02 2asqA8 LYS 45 HB2 0.04 0.17 0.24 -0.04 1.87 2.28 2asqA8 LYS 45 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2asqA8 LYS 45 HG2 -0.02 -0.02 -0.14 -0.04 1.46 1.24 2asqA8 LYS 45 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.46 2asqA8 LYS 45 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 2asqA8 LYS 45 HD3 -0.03 0.04 0.02 -0.04 1.68 1.66 2asqA8 LYS 45 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.91 2asqA8 LYS 45 HE3 -0.04 -0.04 -0.05 -0.04 2.99 2.83 2asqA8 LYS 46 H -0.03 0.33 -0.24 -0.55 8.42 7.92 2asqA8 LYS 46 HA -0.04 0.05 0.37 -0.75 4.32 3.94 2asqA8 LYS 46 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 2asqA8 LYS 46 HB3 -0.08 0.09 0.03 -0.04 1.79 1.78 2asqA8 LYS 46 HG2 -0.05 0.02 -0.01 -0.04 1.46 1.39 2asqA8 LYS 46 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2asqA8 LYS 46 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.62 2asqA8 LYS 46 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 2asqA8 LYS 46 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2asqA8 LYS 46 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 2asqA8 LEU 47 H -0.18 0.17 -0.39 -0.55 8.37 7.43 2asqA8 LEU 47 HA -0.41 0.05 0.30 -0.75 4.35 3.53 2asqA8 LEU 47 HB2 -0.33 -0.03 0.06 -0.04 1.64 1.29 2asqA8 LEU 47 HB3 -0.39 0.20 0.07 -0.04 1.64 1.48 2asqA8 LEU 47 HG -0.47 -0.01 -0.09 -0.04 1.64 1.03 2asqA8 LEU 47 HD13 -0.61 0.00 -0.26 -0.04 0.93 0.02 2asqA8 LEU 47 HD23 -1.31 -0.01 -0.05 -0.04 0.89 -0.51 2asqA8 LYS 48 H -0.26 0.38 -0.30 -0.55 8.42 7.69 2asqA8 LYS 48 HA -0.57 0.06 0.35 -0.75 4.32 3.40 2asqA8 LYS 48 HB2 -0.08 0.07 0.18 -0.04 1.87 2.01 2asqA8 LYS 48 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 2asqA8 LYS 48 HG2 -0.65 -0.05 -0.02 -0.04 1.46 0.70 2asqA8 LYS 48 HG3 -0.41 0.14 0.03 -0.04 1.46 1.18 2asqA8 LYS 48 HD2 -0.08 0.02 -0.26 -0.04 1.69 1.32 2asqA8 LYS 48 HD3 -0.06 -0.08 -0.11 -0.04 1.68 1.38 2asqA8 LYS 48 HE2 0.10 -0.05 0.02 -0.04 2.99 3.02 2asqA8 LYS 48 HE3 0.20 -0.04 0.05 -0.04 2.99 3.16 2asqA8 GLU 49 H -0.03 0.62 0.04 -0.55 8.60 8.68 2asqA8 GLU 49 HA 0.06 0.02 0.38 -0.75 4.29 4.00 2asqA8 GLU 49 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 2asqA8 GLU 49 HB3 0.01 -0.03 0.11 -0.04 1.99 2.04 2asqA8 GLU 49 HG2 -0.02 0.29 0.17 -0.04 2.34 2.74 2asqA8 GLU 49 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45 2asqA8 SER 50 H 0.01 0.62 -0.14 -0.55 8.46 8.41 2asqA8 SER 50 HA 0.07 0.04 0.39 -0.75 4.49 4.24 2asqA8 SER 50 HB2 0.08 0.06 0.04 -0.04 3.95 4.09 2asqA8 SER 50 HB3 0.11 -0.03 0.05 -0.04 3.93 4.02 2asqA8 TYR 51 H 0.23 0.37 -0.36 -0.55 8.29 7.98 2asqA8 TYR 51 HA 0.27 0.06 0.49 -0.75 4.56 4.62 2asqA8 TYR 51 HB2 0.38 0.14 0.13 -0.04 3.06 3.67 2asqA8 TYR 51 HB3 0.36 0.06 0.09 -0.04 2.98 3.46 2asqA8 TYR 51 HD2 0.40 0.00 -0.03 -0.04 7.15 7.47 2asqA8 TYR 51 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 2asqA8 CYS 52 H 0.21 0.50 -0.12 -0.55 8.50 8.54 2asqA8 CYS 52 HA -0.02 -0.02 0.39 -0.75 4.58 4.17 2asqA8 CYS 52 HB2 0.08 0.08 0.11 -0.04 2.97 3.20 2asqA8 CYS 52 HB3 0.05 0.23 -0.05 -0.04 2.97 3.16 2asqA8 GLN 53 H 0.07 0.40 -0.35 -0.55 8.47 8.05 2asqA8 GLN 53 HA 0.02 0.05 0.39 -0.75 4.36 4.07 2asqA8 GLN 53 HB2 0.06 0.17 0.17 -0.04 2.15 2.51 2asqA8 GLN 53 HB3 0.03 -0.04 -0.00 -0.04 2.02 1.97 2asqA8 GLN 53 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 2asqA8 GLN 53 HG3 0.04 0.10 0.04 -0.04 2.39 2.52 2asqA8 GLN 53 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2asqA8 GLN 53 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.58 2asqA8 ARG 54 H 0.04 0.32 -0.29 -0.55 8.46 7.97 2asqA8 ARG 54 HA 0.00 0.07 0.54 -0.75 4.34 4.19 2asqA8 ARG 54 HB2 0.07 -0.02 0.12 -0.04 1.90 2.03 2asqA8 ARG 54 HB3 0.01 0.09 0.18 -0.04 1.80 2.03 2asqA8 ARG 54 HG2 -0.03 0.01 -0.16 -0.04 1.67 1.44 2asqA8 ARG 54 HG3 0.00 -0.02 0.07 -0.04 1.67 1.68 2asqA8 ARG 54 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2asqA8 ARG 54 HD3 0.08 -0.00 0.02 -0.04 3.22 3.28 2asqA8 GLN 55 H -0.16 0.54 -0.05 -0.55 8.47 8.25 2asqA8 GLN 55 HA -0.14 0.03 0.43 -0.75 4.36 3.92 2asqA8 GLN 55 HB2 -0.16 0.01 0.08 -0.04 2.15 2.04 2asqA8 GLN 55 HB3 -0.16 -0.05 0.03 -0.04 2.02 1.80 2asqA8 GLN 55 HG2 -0.79 0.33 -0.01 -0.04 2.40 1.89 2asqA8 GLN 55 HG3 -0.50 -0.10 -0.08 -0.04 2.39 1.67 2asqA8 GLN 55 HE21 -0.20 -0.04 -0.04 -0.04 6.97 6.65 2asqA8 GLN 55 HE22 -0.11 -0.03 -0.04 -0.04 7.69 7.47 2asqA8 GLY 56 H -0.05 0.27 -0.53 -0.55 8.43 7.58 2asqA8 GLY 56 HA2 -0.02 0.04 0.23 -0.51 4.01 3.76 2asqA8 GLY 56 HA3 -0.03 0.06 0.54 -0.51 4.01 4.07 2asqA8 VAL 57 H -0.03 0.45 0.06 -0.55 8.24 8.17 2asqA8 VAL 57 HA -0.01 0.21 0.90 -0.75 4.13 4.48 2asqA8 VAL 57 HB -0.01 0.04 0.04 -0.04 2.12 2.15 2asqA8 VAL 57 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.69 2asqA8 VAL 57 HG23 -0.03 -0.03 -0.05 -0.04 0.95 0.81 2asqA8 PRO 58 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2asqA8 PRO 58 HB2 0.01 0.10 0.06 -0.04 2.28 2.41 2asqA8 PRO 58 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 2asqA8 PRO 58 HG2 0.01 0.08 -0.02 -0.04 2.03 2.05 2asqA8 PRO 58 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2asqA8 PRO 58 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 2asqA8 PRO 58 HD3 -0.00 0.18 0.16 -0.04 3.65 3.95 2asqA8 MET 59 H 0.02 0.11 0.14 -0.55 8.47 8.19 2asqA8 MET 59 HA 0.05 0.06 0.51 -0.75 4.52 4.39 2asqA8 MET 59 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 2asqA8 MET 59 HB3 0.02 0.03 0.06 -0.04 2.03 2.10 2asqA8 MET 59 HG2 0.02 0.01 0.03 -0.04 2.63 2.65 2asqA8 MET 59 HG3 0.04 -0.01 0.03 -0.04 2.56 2.57 2asqA8 MET 59 HE3 0.04 -0.01 0.03 -0.04 2.10 2.11 2asqA8 ASN 60 H 0.07 0.14 0.18 -0.55 8.53 8.37 2asqA8 ASN 60 HA 0.05 0.05 0.31 -0.75 4.76 4.42 2asqA8 ASN 60 HB2 0.02 0.28 -0.12 -0.04 2.88 3.02 2asqA8 ASN 60 HB3 0.02 -0.05 0.16 -0.04 2.79 2.88 2asqA8 ASN 60 HD21 0.03 0.01 0.03 -0.04 7.03 7.05 2asqA8 ASN 60 HD22 0.02 -0.02 0.01 -0.04 7.74 7.70 2asqA8 SER 61 H 0.04 0.14 -0.33 -0.55 8.46 7.76 2asqA8 SER 61 HA 0.01 0.27 0.60 -0.75 4.49 4.62 2asqA8 SER 61 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 2asqA8 SER 61 HB3 0.01 0.07 -0.04 -0.04 3.93 3.94 2asqA8 LEU 62 H 0.04 0.01 0.02 -0.55 8.37 7.90 2asqA8 LEU 62 HA -0.05 0.22 1.03 -0.75 4.35 4.80 2asqA8 LEU 62 HB2 -0.08 -0.06 -0.04 -0.04 1.64 1.42 2asqA8 LEU 62 HB3 -0.27 0.04 -0.06 -0.04 1.64 1.31 2asqA8 LEU 62 HG -0.02 -0.03 -0.19 -0.04 1.64 1.36 2asqA8 LEU 62 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.70 2asqA8 LEU 62 HD23 -0.05 0.05 -0.24 -0.04 0.89 0.60 2asqA8 ARG 63 H -0.07 0.92 0.28 -0.55 8.46 9.03 2asqA8 ARG 63 HA 0.10 0.15 0.96 -0.75 4.34 4.79 2asqA8 ARG 63 HB2 0.08 0.01 -0.05 -0.04 1.90 1.90 2asqA8 ARG 63 HB3 0.05 0.00 -0.16 -0.04 1.80 1.65 2asqA8 ARG 63 HG2 0.06 0.09 -0.24 -0.04 1.67 1.53 2asqA8 ARG 63 HG3 0.11 -0.06 -0.11 -0.04 1.67 1.56 2asqA8 ARG 63 HD2 0.05 0.00 -0.13 -0.04 3.22 3.09 2asqA8 ARG 63 HD3 0.03 -0.03 -0.13 -0.04 3.22 3.05 2asqA8 PHE 64 H 0.34 0.17 0.16 -0.55 8.34 8.46 2asqA8 PHE 64 HA 0.09 0.37 1.05 -0.75 4.62 5.37 2asqA8 PHE 64 HB2 0.05 -0.07 0.13 -0.04 3.15 3.22 2asqA8 PHE 64 HB3 0.06 0.07 -0.03 -0.04 3.06 3.12 2asqA8 PHE 64 HD2 0.05 0.03 -0.11 -0.04 7.28 7.20 2asqA8 PHE 64 HE2 0.14 0.02 -0.12 -0.04 7.38 7.38 2asqA8 PHE 64 HZ 0.38 0.04 -0.07 -0.04 7.32 7.63 2asqA8 LEU 65 H 0.21 0.79 0.29 -0.55 8.37 9.11 2asqA8 LEU 65 HA 0.19 0.22 0.82 -0.75 4.35 4.83 2asqA8 LEU 65 HB2 0.24 -0.02 0.01 -0.04 1.64 1.84 2asqA8 LEU 65 HB3 0.15 -0.07 -0.20 -0.04 1.64 1.49 2asqA8 LEU 65 HG 0.20 -0.02 -0.44 -0.04 1.64 1.33 2asqA8 LEU 65 HD13 0.13 0.01 -0.15 -0.04 0.93 0.87 2asqA8 LEU 65 HD23 0.10 0.03 -0.34 -0.04 0.89 0.64 2asqA8 PHE 66 H 0.24 0.99 0.18 -0.55 8.34 9.19 2asqA8 PHE 66 HA 0.07 0.15 0.95 -0.75 4.62 5.04 2asqA8 PHE 66 HB2 0.07 -0.02 -0.13 -0.04 3.15 3.03 2asqA8 PHE 66 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 2asqA8 PHE 66 HD2 0.03 0.04 -0.05 -0.04 7.28 7.25 2asqA8 PHE 66 HE2 0.00 -0.02 -0.19 -0.04 7.38 7.13 2asqA8 PHE 66 HZ 0.00 0.07 -0.18 -0.04 7.32 7.17 2asqA8 GLU 67 H -0.30 0.25 0.13 -0.55 8.60 8.13 2asqA8 GLU 67 HA -0.21 0.07 0.33 -0.75 4.29 3.73 2asqA8 GLU 67 HB2 -0.21 0.17 -0.26 -0.04 2.09 1.75 2asqA8 GLU 67 HB3 -0.12 0.02 0.25 -0.04 1.99 2.10 2asqA8 GLU 67 HG2 -0.81 -0.04 -0.01 -0.04 2.34 1.44 2asqA8 GLU 67 HG3 -0.35 0.09 -0.05 -0.04 2.34 1.99 2asqA8 GLY 68 H 0.00 0.01 -0.49 -0.55 8.43 7.41 2asqA8 GLY 68 HA2 0.03 -0.01 0.21 -0.51 4.01 3.72 2asqA8 GLY 68 HA3 0.01 0.21 0.62 -0.51 4.01 4.33 2asqA8 GLN 69 H 0.08 0.44 -0.52 -0.55 8.47 7.92 2asqA8 GLN 69 HA 0.08 0.14 0.86 -0.75 4.36 4.69 2asqA8 GLN 69 HB2 0.17 0.08 0.06 -0.04 2.15 2.42 2asqA8 GLN 69 HB3 0.14 -0.01 0.04 -0.04 2.02 2.15 2asqA8 GLN 69 HG2 0.06 0.10 -0.14 -0.04 2.40 2.39 2asqA8 GLN 69 HG3 0.09 -0.02 -0.01 -0.04 2.39 2.40 2asqA8 GLN 69 HE21 0.03 0.07 -0.07 -0.04 6.97 6.96 2asqA8 GLN 69 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 2asqA8 ARG 70 H 0.09 0.13 0.14 -0.55 8.46 8.26 2asqA8 ARG 70 HA 0.15 0.29 0.77 -0.75 4.34 4.79 2asqA8 ARG 70 HB2 0.10 0.03 0.04 -0.04 1.90 2.03 2asqA8 ARG 70 HB3 0.07 -0.01 0.04 -0.04 1.80 1.87 2asqA8 ARG 70 HG2 0.04 -0.04 0.07 -0.04 1.67 1.70 2asqA8 ARG 70 HG3 0.02 -0.02 -0.29 -0.04 1.67 1.34 2asqA8 ARG 70 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 2asqA8 ARG 70 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 2asqA8 ILE 71 H 0.17 0.64 0.27 -0.55 8.25 8.77 2asqA8 ILE 71 HA 0.13 0.03 0.51 -0.75 4.18 4.09 2asqA8 ILE 71 HB 0.09 -0.05 0.12 -0.04 1.89 2.00 2asqA8 ILE 71 HG12 0.19 0.04 -0.20 -0.04 1.49 1.48 2asqA8 ILE 71 HG13 0.01 -0.01 -0.14 -0.04 1.21 1.03 2asqA8 ILE 71 HG23 -0.07 0.01 -0.24 -0.04 0.93 0.59 2asqA8 ILE 71 HD13 0.01 0.01 -0.15 -0.04 0.88 0.72 2asqA8 ALA 72 H -0.35 0.15 0.20 -0.55 8.40 7.85 2asqA8 ALA 72 HA -0.12 0.19 0.68 -0.75 4.34 4.34 2asqA8 ALA 72 HB3 -0.57 0.01 0.08 -0.04 1.41 0.90 2asqA8 ASP 73 H -0.05 0.22 0.17 -0.55 8.40 8.20 2asqA8 ASP 73 HA 0.01 0.07 0.41 -0.75 4.63 4.36 2asqA8 ASP 73 HB2 0.00 0.01 0.14 -0.04 2.71 2.82 2asqA8 ASP 73 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2asqA8 ASN 74 H 0.00 0.04 -0.16 -0.55 8.53 7.86 2asqA8 ASN 74 HA 0.30 0.15 0.52 -0.75 4.76 4.98 2asqA8 ASN 74 HB2 0.13 0.05 0.10 -0.04 2.88 3.12 2asqA8 ASN 74 HB3 0.07 0.02 0.06 -0.04 2.79 2.90 2asqA8 ASN 74 HD21 0.18 0.02 -0.21 -0.04 7.03 6.98 2asqA8 ASN 74 HD22 0.08 0.02 -0.08 -0.04 7.74 7.71 2asqA8 HIS 75 H 0.07 0.17 -0.71 -0.55 8.41 7.40 2asqA8 HIS 75 HA -0.09 0.10 0.57 -0.75 4.63 4.45 2asqA8 HIS 75 HB2 -0.05 0.25 0.13 -0.04 3.26 3.54 2asqA8 HIS 75 HB3 -0.10 0.07 -0.05 -0.04 3.20 3.08 2asqA8 HIS 75 HD2 -0.01 0.01 -0.21 -0.04 6.97 6.71 2asqA8 HIS 75 HE1 0.03 0.09 0.01 -0.04 7.75 7.83 2asqA8 THR 76 H -0.16 0.17 0.21 -0.55 8.28 7.96 2asqA8 THR 76 HA -0.22 0.14 0.91 -0.75 4.39 4.46 2asqA8 THR 76 HB -0.19 0.02 0.07 -0.04 4.32 4.18 2asqA8 THR 76 HG23 -0.62 0.04 -0.17 -0.04 1.22 0.43 2asqA8 PRO 77 HA -0.18 0.11 0.40 -0.51 4.44 4.25 2asqA8 PRO 77 HB2 -0.09 0.03 -0.07 -0.04 2.28 2.11 2asqA8 PRO 77 HB3 -0.12 0.04 0.03 -0.04 2.02 1.93 2asqA8 PRO 77 HG2 -0.10 0.05 0.04 -0.04 2.03 1.98 2asqA8 PRO 77 HG3 -0.15 0.03 -0.01 -0.04 2.03 1.86 2asqA8 PRO 77 HD2 -0.12 0.10 0.13 -0.04 3.68 3.75 2asqA8 PRO 77 HD3 -0.15 0.15 0.22 -0.04 3.65 3.82 2asqA8 LYS 78 H -0.12 -0.04 -0.55 -0.55 8.42 7.16 2asqA8 LYS 78 HA -0.06 0.13 0.47 -0.75 4.32 4.10 2asqA8 LYS 78 HB2 -0.06 0.01 0.02 -0.04 1.87 1.79 2asqA8 LYS 78 HB3 -0.09 -0.06 0.00 -0.04 1.79 1.61 2asqA8 LYS 78 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.33 2asqA8 LYS 78 HG3 -0.05 0.01 -0.16 -0.04 1.46 1.23 2asqA8 LYS 78 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 2asqA8 LYS 78 HD3 -0.03 0.03 0.07 -0.04 1.68 1.71 2asqA8 LYS 78 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2asqA8 LYS 78 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.91 2asqA8 GLU 79 H -0.13 0.12 -0.17 -0.55 8.60 7.87 2asqA8 GLU 79 HA -0.07 0.24 0.75 -0.75 4.29 4.45 2asqA8 GLU 79 HB2 -0.14 -0.06 0.16 -0.04 2.09 2.01 2asqA8 GLU 79 HB3 -0.11 0.02 0.05 -0.04 1.99 1.90 2asqA8 GLU 79 HG2 -0.20 0.25 0.16 -0.04 2.34 2.51 2asqA8 GLU 79 HG3 -0.39 0.02 -0.05 -0.04 2.34 1.89 2asqA8 LEU 80 H -0.08 0.15 0.07 -0.55 8.37 7.95 2asqA8 LEU 80 HA 0.01 0.03 0.37 -0.75 4.35 4.01 2asqA8 LEU 80 HB2 -0.11 0.25 0.14 -0.04 1.64 1.88 2asqA8 LEU 80 HB3 0.23 0.03 -0.06 -0.04 1.64 1.80 2asqA8 LEU 80 HG -0.31 -0.13 -0.22 -0.04 1.64 0.94 2asqA8 LEU 80 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.63 2asqA8 LEU 80 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 2asqA8 GLY 81 H -0.01 0.66 -0.51 -0.55 8.43 8.02 2asqA8 GLY 81 HA2 0.03 0.07 0.17 -0.51 4.01 3.77 2asqA8 GLY 81 HA3 0.08 0.16 0.86 -0.51 4.01 4.61 2asqA8 MET 82 H -0.02 0.25 0.12 -0.55 8.47 8.27 2asqA8 MET 82 HA 0.22 0.03 0.55 -0.75 4.52 4.57 2asqA8 MET 82 HB2 -0.12 0.16 0.21 -0.04 2.15 2.36 2asqA8 MET 82 HB3 -0.08 0.01 -0.03 -0.04 2.03 1.89 2asqA8 MET 82 HG2 -0.66 -0.00 -0.03 -0.04 2.63 1.90 2asqA8 MET 82 HG3 -0.56 0.02 -0.02 -0.04 2.56 1.95 2asqA8 MET 82 HE3 -0.62 -0.00 -0.13 -0.04 2.10 1.30 2asqA8 GLU 83 H 0.13 0.10 0.18 -0.55 8.60 8.47 2asqA8 GLU 83 HA 0.04 0.21 0.88 -0.75 4.29 4.66 2asqA8 GLU 83 HB2 0.07 0.04 -0.03 -0.04 2.09 2.13 2asqA8 GLU 83 HB3 0.04 -0.06 0.12 -0.04 1.99 2.05 2asqA8 GLU 83 HG2 0.04 0.05 -0.24 -0.04 2.34 2.15 2asqA8 GLU 83 HG3 0.09 0.10 -0.19 -0.04 2.34 2.30 2asqA8 GLU 84 H 0.03 0.13 0.13 -0.55 8.60 8.35 2asqA8 GLU 84 HA 0.04 -0.04 0.54 -0.75 4.29 4.07 2asqA8 GLU 84 HB2 0.02 0.01 0.15 -0.04 2.09 2.23 2asqA8 GLU 84 HB3 0.03 0.02 0.16 -0.04 1.99 2.16 2asqA8 GLU 84 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2asqA8 GLU 84 HG3 0.04 0.06 -0.21 -0.04 2.34 2.19 2asqA8 GLU 85 H 0.07 0.10 0.39 -0.55 8.60 8.62 2asqA8 GLU 85 HA 0.22 -0.04 0.21 -0.75 4.29 3.94 2asqA8 GLU 85 HB2 0.09 0.17 -0.03 -0.04 2.09 2.28 2asqA8 GLU 85 HB3 0.17 -0.00 0.17 -0.04 1.99 2.29 2asqA8 GLU 85 HG2 0.14 -0.05 0.03 -0.04 2.34 2.42 2asqA8 GLU 85 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.19 2asqA8 ASP 86 H 0.11 0.29 0.11 -0.55 8.40 8.37 2asqA8 ASP 86 HA 0.10 0.16 0.52 -0.75 4.63 4.66 2asqA8 ASP 86 HB2 0.15 0.26 0.15 -0.04 2.71 3.22 2asqA8 ASP 86 HB3 0.26 -0.03 -0.01 -0.04 2.70 2.88 2asqA8 VAL 87 H 0.13 0.16 0.18 -0.55 8.24 8.16 2asqA8 VAL 87 HA 0.08 0.31 1.09 -0.75 4.13 4.85 2asqA8 VAL 87 HB 0.01 -0.06 0.14 -0.04 2.12 2.17 2asqA8 VAL 87 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2asqA8 VAL 87 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 2asqA8 ILE 88 H 0.10 0.88 0.31 -0.55 8.25 8.99 2asqA8 ILE 88 HA 0.24 0.17 0.97 -0.75 4.18 4.82 2asqA8 ILE 88 HB 0.23 -0.03 -0.21 -0.04 1.89 1.84 2asqA8 ILE 88 HG12 0.32 0.05 -0.26 -0.04 1.49 1.57 2asqA8 ILE 88 HG13 0.28 0.08 -0.11 -0.04 1.21 1.43 2asqA8 ILE 88 HG23 0.12 -0.01 -0.25 -0.04 0.93 0.74 2asqA8 ILE 88 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.67 2asqA8 GLU 89 H 0.16 0.69 0.38 -0.55 8.60 9.28 2asqA8 GLU 89 HA -0.04 0.28 1.04 -0.75 4.29 4.82 2asqA8 GLU 89 HB2 0.15 -0.08 0.14 -0.04 2.09 2.27 2asqA8 GLU 89 HB3 -0.15 0.05 0.05 -0.04 1.99 1.89 2asqA8 GLU 89 HG2 0.01 0.10 0.01 -0.04 2.34 2.42 2asqA8 GLU 89 HG3 0.06 -0.07 -0.10 -0.04 2.34 2.18 2asqA8 VAL 90 H -0.34 0.63 0.31 -0.55 8.24 8.29 2asqA8 VAL 90 HA -0.34 0.24 1.00 -0.75 4.13 4.27 2asqA8 VAL 90 HB -0.19 0.01 -0.20 -0.04 2.12 1.69 2asqA8 VAL 90 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 2asqA8 VAL 90 HG23 -0.49 -0.00 -0.21 -0.04 0.95 0.21 2asqA8 TYR 91 H -0.12 0.71 0.32 -0.55 8.29 8.65 2asqA8 TYR 91 HA -0.05 0.12 0.92 -0.75 4.56 4.79 2asqA8 TYR 91 HB2 -0.04 0.01 -0.00 -0.04 3.06 2.99 2asqA8 TYR 91 HB3 -0.03 0.04 0.10 -0.04 2.98 3.05 2asqA8 TYR 91 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 2asqA8 TYR 91 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 2asqA8 GLN 92 H 0.11 0.12 0.18 -0.55 8.47 8.33 2asqA8 GLN 92 HA -0.01 0.19 0.81 -0.75 4.36 4.60 2asqA8 GLN 92 HB2 0.03 -0.07 0.12 -0.04 2.15 2.20 2asqA8 GLN 92 HB3 0.01 0.15 0.01 -0.04 2.02 2.15 2asqA8 GLN 92 HG2 -0.02 0.09 -0.00 -0.04 2.40 2.43 2asqA8 GLN 92 HG3 -0.01 -0.11 -0.02 -0.04 2.39 2.22 2asqA8 GLN 92 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 2asqA8 GLN 92 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2asqA8 GLU 93 H 0.01 0.87 0.29 -0.55 8.60 9.22 2asqA8 GLU 93 HA 0.02 0.04 0.57 -0.75 4.29 4.17 2asqA8 GLU 93 HB2 0.01 0.23 -0.06 -0.04 2.09 2.24 2asqA8 GLU 93 HB3 0.01 -0.19 -0.09 -0.04 1.99 1.68 2asqA8 GLU 93 HG2 0.02 -0.07 -0.48 -0.04 2.34 1.77 2asqA8 GLU 93 HG3 0.03 0.14 -0.42 -0.04 2.34 2.05 2asqA8 GLN 94 H 0.01 0.17 0.17 -0.55 8.47 8.26 2asqA8 GLN 94 HA 0.00 0.15 0.41 -0.75 4.36 4.16 2asqA8 GLN 94 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 2asqA8 GLN 94 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.05 2asqA8 GLN 94 HG2 -0.00 0.02 -0.24 -0.04 2.40 2.13 2asqA8 GLN 94 HG3 -0.00 0.03 0.05 -0.04 2.39 2.43 2asqA8 GLN 94 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 2asqA8 GLN 94 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2asqA8 THR 95 H 0.01 0.01 -0.25 -0.55 8.28 7.50 2asqA8 THR 95 HA 0.00 0.11 0.37 -0.75 4.39 4.12 2asqA8 THR 95 HB 0.01 -0.02 -0.08 -0.04 4.32 4.18 2asqA8 THR 95 HG23 0.00 0.01 0.04 -0.04 1.22 1.24 2asqA8 GLY 96 H 0.01 0.27 -0.75 -0.55 8.43 7.41 2asqA8 GLY 96 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 2asqA8 GLY 96 HA3 0.00 0.12 0.60 -0.51 4.01 4.23 2asqA8 GLY 97 H 0.01 0.29 -0.60 -0.55 8.43 7.58 2asqA8 GLY 97 HA2 0.01 0.10 -0.03 -0.51 4.01 3.58 2asqA8 GLY 97 HA3 0.01 0.23 0.49 -0.51 4.01 4.23