============================================================================= 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 -1.631 -7.609 2.990 -99.200 -91.000 HIS 15 0.900 6.280 3.376 5.845 -99.200 -91.000 PHE 16 1.000 3.383 -0.742 -3.077 -99.200 -91.000 HIS 23 0.900 3.929 -14.246 -10.293 -99.200 -91.000 TYR 31 0.840 5.703 3.285 -5.806 -99.200 -91.000 PHE 44 1.000 8.530 -0.607 -8.864 -99.200 -91.000 PHE 46 1.000 14.703 -7.987 -2.201 -99.200 -91.000 HIS 55 0.900 12.333 -12.223 -10.118 -99.200 -91.000 TYR 71 0.840 17.161 3.924 -8.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA3 TYR 21 H 0.10 0.03 0.03 -0.55 8.29 7.90 2asqA3 TYR 21 HA -0.01 -0.09 0.21 -0.75 4.56 3.92 2asqA3 TYR 21 HB2 0.01 -0.03 -0.01 -0.04 3.06 2.99 2asqA3 TYR 21 HB3 0.01 -0.00 -0.19 -0.04 2.98 2.75 2asqA3 TYR 21 HD2 0.00 -0.04 -0.27 -0.04 7.15 6.80 2asqA3 TYR 21 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.67 2asqA3 ILE 22 H -0.20 0.38 0.22 -0.55 8.25 8.10 2asqA3 ILE 22 HA -0.02 -0.01 0.56 -0.75 4.18 3.95 2asqA3 ILE 22 HB -0.12 0.04 -0.02 -0.04 1.89 1.75 2asqA3 ILE 22 HG12 -0.15 -0.06 0.06 -0.04 1.49 1.29 2asqA3 ILE 22 HG13 -0.12 0.00 -0.11 -0.04 1.21 0.94 2asqA3 ILE 22 HG23 -0.05 -0.03 -0.26 -0.04 0.93 0.55 2asqA3 ILE 22 HD13 -0.05 0.01 -0.11 -0.04 0.88 0.68 2asqA3 LYS 23 H 0.01 0.06 0.31 -0.55 8.42 8.24 2asqA3 LYS 23 HA 0.09 0.40 0.96 -0.75 4.32 5.01 2asqA3 LYS 23 HB2 0.00 0.07 0.09 -0.04 1.87 1.99 2asqA3 LYS 23 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.83 2asqA3 LYS 23 HG2 -0.02 0.02 -0.10 -0.04 1.46 1.32 2asqA3 LYS 23 HG3 0.04 -0.01 -0.12 -0.04 1.46 1.33 2asqA3 LYS 23 HD2 -0.34 -0.01 -0.06 -0.04 1.69 1.25 2asqA3 LYS 23 HD3 -0.15 0.01 -0.02 -0.04 1.68 1.48 2asqA3 LYS 23 HE2 -0.25 -0.02 -0.09 -0.04 2.99 2.60 2asqA3 LYS 23 HE3 -1.48 0.01 -0.08 -0.04 2.99 1.40 2asqA3 LEU 24 H 0.14 0.63 0.38 -0.55 8.37 8.97 2asqA3 LEU 24 HA 0.07 0.25 0.85 -0.75 4.35 4.76 2asqA3 LEU 24 HB2 0.14 -0.04 0.03 -0.04 1.64 1.74 2asqA3 LEU 24 HB3 0.07 0.01 -0.17 -0.04 1.64 1.52 2asqA3 LEU 24 HG -0.03 0.03 -0.19 -0.04 1.64 1.41 2asqA3 LEU 24 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.57 2asqA3 LEU 24 HD23 -0.04 -0.00 -0.23 -0.04 0.89 0.58 2asqA3 LYS 25 H 0.11 0.82 0.29 -0.55 8.42 9.08 2asqA3 LYS 25 HA 0.20 0.25 0.90 -0.75 4.32 4.90 2asqA3 LYS 25 HB2 0.10 0.10 0.15 -0.04 1.87 2.19 2asqA3 LYS 25 HB3 0.10 -0.03 -0.01 -0.04 1.79 1.80 2asqA3 LYS 25 HG2 0.26 0.00 -0.12 -0.04 1.46 1.56 2asqA3 LYS 25 HG3 0.12 0.01 -0.15 -0.04 1.46 1.41 2asqA3 LYS 25 HD2 0.12 -0.01 -0.06 -0.04 1.69 1.69 2asqA3 LYS 25 HD3 0.08 0.02 -0.06 -0.04 1.68 1.69 2asqA3 LYS 25 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.91 2asqA3 LYS 25 HE3 0.11 -0.00 -0.09 -0.04 2.99 2.97 2asqA3 VAL 26 H 0.12 0.90 0.29 -0.55 8.24 9.00 2asqA3 VAL 26 HA 0.04 0.38 0.78 -0.75 4.13 4.57 2asqA3 VAL 26 HB 0.02 -0.12 0.11 -0.04 2.12 2.10 2asqA3 VAL 26 HG13 -0.34 -0.01 -0.19 -0.04 0.97 0.39 2asqA3 VAL 26 HG23 0.12 0.06 -0.14 -0.04 0.95 0.94 2asqA3 ILE 27 H -0.02 0.71 0.47 -0.55 8.25 8.86 2asqA3 ILE 27 HA -0.03 0.56 1.10 -0.75 4.18 5.06 2asqA3 ILE 27 HB -0.02 -0.11 0.12 -0.04 1.89 1.83 2asqA3 ILE 27 HG12 0.03 0.10 -0.16 -0.04 1.49 1.43 2asqA3 ILE 27 HG13 0.03 -0.05 -0.07 -0.04 1.21 1.08 2asqA3 ILE 27 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.82 2asqA3 ILE 27 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 2asqA3 GLY 28 H -0.07 0.38 0.26 -0.55 8.43 8.45 2asqA3 GLY 28 HA2 -0.34 0.39 0.97 -0.51 4.01 4.53 2asqA3 GLY 28 HA3 -0.12 -0.02 0.40 -0.51 4.01 3.76 2asqA3 GLN 29 H -0.17 0.25 0.26 -0.55 8.47 8.27 2asqA3 GLN 29 HA 0.11 0.15 0.48 -0.75 4.36 4.35 2asqA3 GLN 29 HB2 0.27 0.01 0.20 -0.04 2.15 2.59 2asqA3 GLN 29 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 2asqA3 GLN 29 HG2 0.12 0.01 0.05 -0.04 2.40 2.53 2asqA3 GLN 29 HG3 0.08 0.03 0.03 -0.04 2.39 2.49 2asqA3 GLN 29 HE21 0.11 0.01 0.23 -0.04 6.97 7.27 2asqA3 GLN 29 HE22 0.14 0.01 0.05 -0.04 7.69 7.85 2asqA3 ASP 30 H -0.03 0.01 -0.27 -0.55 8.40 7.55 2asqA3 ASP 30 HA 0.01 0.20 0.54 -0.75 4.63 4.62 2asqA3 ASP 30 HB2 -0.01 0.07 0.12 -0.04 2.71 2.86 2asqA3 ASP 30 HB3 -0.00 0.00 0.05 -0.04 2.70 2.71 2asqA3 SER 31 H -0.01 0.26 -0.81 -0.55 8.46 7.35 2asqA3 SER 31 HA -0.00 0.10 0.24 -0.75 4.49 4.07 2asqA3 SER 31 HB2 0.00 0.18 -0.05 -0.04 3.95 4.04 2asqA3 SER 31 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 2asqA3 SER 32 H -0.03 -0.12 -0.22 -0.55 8.46 7.55 2asqA3 SER 32 HA -0.02 0.22 0.73 -0.75 4.49 4.67 2asqA3 SER 32 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.91 2asqA3 SER 32 HB3 -0.02 0.08 -0.05 -0.04 3.93 3.89 2asqA3 GLU 33 H -0.03 0.19 0.12 -0.55 8.60 8.33 2asqA3 GLU 33 HA -0.00 0.40 0.97 -0.75 4.29 4.90 2asqA3 GLU 33 HB2 -0.05 -0.03 0.08 -0.04 2.09 2.05 2asqA3 GLU 33 HB3 0.02 0.01 -0.05 -0.04 1.99 1.93 2asqA3 GLU 33 HG2 0.00 0.06 -0.41 -0.04 2.34 1.95 2asqA3 GLU 33 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2asqA3 ILE 34 H 0.01 0.70 0.26 -0.55 8.25 8.68 2asqA3 ILE 34 HA -0.12 0.17 1.00 -0.75 4.18 4.47 2asqA3 ILE 34 HB 0.12 -0.04 0.03 -0.04 1.89 1.96 2asqA3 ILE 34 HG12 0.04 0.01 -0.21 -0.04 1.49 1.29 2asqA3 ILE 34 HG13 0.11 0.01 -0.09 -0.04 1.21 1.20 2asqA3 ILE 34 HG23 -0.03 0.05 0.02 -0.04 0.93 0.93 2asqA3 ILE 34 HD13 -0.04 0.04 -0.18 -0.04 0.88 0.66 2asqA3 HIS 35 H -0.07 0.14 0.18 -0.55 8.41 8.12 2asqA3 HIS 35 HA 0.08 0.32 0.86 -0.75 4.63 5.14 2asqA3 HIS 35 HB2 0.03 -0.02 0.11 -0.04 3.26 3.35 2asqA3 HIS 35 HB3 0.07 -0.02 -0.02 -0.04 3.20 3.19 2asqA3 HIS 35 HD2 0.05 0.07 -0.25 -0.04 6.97 6.79 2asqA3 HIS 35 HE1 0.02 0.00 -0.03 -0.04 7.75 7.70 2asqA3 PHE 36 H 0.28 0.40 0.30 -0.55 8.34 8.76 2asqA3 PHE 36 HA 0.12 0.17 0.93 -0.75 4.62 5.09 2asqA3 PHE 36 HB2 0.09 0.08 -0.13 -0.04 3.15 3.15 2asqA3 PHE 36 HB3 0.05 -0.10 0.02 -0.04 3.06 3.00 2asqA3 PHE 36 HD2 0.04 -0.05 -0.06 -0.04 7.28 7.18 2asqA3 PHE 36 HE2 0.11 0.03 -0.04 -0.04 7.38 7.44 2asqA3 PHE 36 HZ 0.18 -0.05 -0.11 -0.04 7.32 7.30 2asqA3 LYS 37 H 0.41 0.18 0.07 -0.55 8.42 8.53 2asqA3 LYS 37 HA 0.23 0.19 0.62 -0.75 4.32 4.60 2asqA3 LYS 37 HB2 0.16 -0.02 0.17 -0.04 1.87 2.14 2asqA3 LYS 37 HB3 0.15 0.00 -0.00 -0.04 1.79 1.90 2asqA3 LYS 37 HG2 0.07 0.03 -0.06 -0.04 1.46 1.46 2asqA3 LYS 37 HG3 0.12 -0.03 -0.11 -0.04 1.46 1.40 2asqA3 LYS 37 HD2 0.06 -0.00 -0.00 -0.04 1.69 1.71 2asqA3 LYS 37 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 2asqA3 LYS 37 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2asqA3 LYS 37 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.93 2asqA3 VAL 38 H 0.10 0.96 0.35 -0.55 8.24 9.11 2asqA3 VAL 38 HA -0.00 0.17 0.90 -0.75 4.13 4.44 2asqA3 VAL 38 HB -0.21 0.00 -0.15 -0.04 2.12 1.72 2asqA3 VAL 38 HG13 -0.12 0.04 -0.22 -0.04 0.97 0.62 2asqA3 VAL 38 HG23 -0.21 -0.00 0.01 -0.04 0.95 0.71 2asqA3 LYS 39 H -0.16 0.23 0.17 -0.55 8.42 8.11 2asqA3 LYS 39 HA -0.43 0.12 0.86 -0.75 4.32 4.11 2asqA3 LYS 39 HB2 -0.31 0.04 -0.07 -0.04 1.87 1.49 2asqA3 LYS 39 HB3 -1.09 0.08 -0.09 -0.04 1.79 0.66 2asqA3 LYS 39 HG2 0.07 0.09 -0.06 -0.04 1.46 1.52 2asqA3 LYS 39 HG3 -0.09 -0.05 0.14 -0.04 1.46 1.42 2asqA3 LYS 39 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2asqA3 LYS 39 HD3 -0.09 -0.10 -0.18 -0.04 1.68 1.26 2asqA3 LYS 39 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2asqA3 LYS 39 HE3 -0.04 0.05 -0.08 -0.04 2.99 2.88 2asqA3 MET 40 H -0.20 0.19 0.06 -0.55 8.47 7.97 2asqA3 MET 40 HA -0.14 0.09 0.62 -0.75 4.52 4.33 2asqA3 MET 40 HB2 -0.10 0.03 0.19 -0.04 2.15 2.23 2asqA3 MET 40 HB3 -0.11 0.04 -0.07 -0.04 2.03 1.85 2asqA3 MET 40 HG2 -0.10 0.12 -0.01 -0.04 2.63 2.60 2asqA3 MET 40 HG3 -0.14 -0.04 -0.06 -0.04 2.56 2.28 2asqA3 MET 40 HE3 -0.08 0.02 0.05 -0.04 2.10 2.06 2asqA3 THR 41 H -0.12 0.43 0.11 -0.55 8.28 8.15 2asqA3 THR 41 HA -0.08 0.09 0.46 -0.75 4.39 4.10 2asqA3 THR 41 HB -0.05 -0.07 -0.00 -0.04 4.32 4.16 2asqA3 THR 41 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 2asqA3 THR 42 H -0.06 0.12 0.13 -0.55 8.28 7.92 2asqA3 THR 42 HA 0.02 0.09 0.56 -0.75 4.39 4.30 2asqA3 THR 42 HB -0.03 0.03 0.11 -0.04 4.32 4.39 2asqA3 THR 42 HG23 0.02 0.01 0.11 -0.04 1.22 1.32 2asqA3 HIS 43 H 0.17 0.09 0.24 -0.55 8.41 8.37 2asqA3 HIS 43 HA -0.04 0.14 0.57 -0.75 4.63 4.53 2asqA3 HIS 43 HB2 -0.03 -0.07 0.23 -0.04 3.26 3.35 2asqA3 HIS 43 HB3 -0.03 0.02 0.19 -0.04 3.20 3.34 2asqA3 HIS 43 HD2 -0.02 -0.03 0.10 -0.04 6.97 6.97 2asqA3 HIS 43 HE1 0.01 0.10 0.03 -0.04 7.75 7.84 2asqA3 LEU 44 H 0.01 0.93 0.36 -0.55 8.37 9.12 2asqA3 LEU 44 HA -0.13 0.07 0.42 -0.75 4.35 3.95 2asqA3 LEU 44 HB2 -0.01 0.15 -0.06 -0.04 1.64 1.67 2asqA3 LEU 44 HB3 -0.13 -0.03 0.00 -0.04 1.64 1.45 2asqA3 LEU 44 HG -0.10 -0.09 -0.29 -0.04 1.64 1.12 2asqA3 LEU 44 HD13 -0.07 0.01 -0.27 -0.04 0.93 0.57 2asqA3 LEU 44 HD23 -0.19 0.01 -0.12 -0.04 0.89 0.55 2asqA3 LYS 45 H 0.05 0.16 -0.49 -0.55 8.42 7.59 2asqA3 LYS 45 HA -0.06 0.08 0.44 -0.75 4.32 4.03 2asqA3 LYS 45 HB2 -0.02 0.01 0.23 -0.04 1.87 2.05 2asqA3 LYS 45 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 2asqA3 LYS 45 HG2 -0.02 0.00 -0.33 -0.04 1.46 1.07 2asqA3 LYS 45 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.36 2asqA3 LYS 45 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.61 2asqA3 LYS 45 HD3 -0.08 0.05 0.03 -0.04 1.68 1.64 2asqA3 LYS 45 HE2 -0.05 0.03 -0.00 -0.04 2.99 2.93 2asqA3 LYS 45 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2asqA3 LYS 46 H -0.02 0.31 -0.18 -0.55 8.42 7.97 2asqA3 LYS 46 HA -0.02 0.05 0.40 -0.75 4.32 3.99 2asqA3 LYS 46 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 2asqA3 LYS 46 HB3 -0.05 0.11 0.05 -0.04 1.79 1.86 2asqA3 LYS 46 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.34 2asqA3 LYS 46 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 2asqA3 LYS 46 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2asqA3 LYS 46 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.57 2asqA3 LYS 46 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 2asqA3 LYS 46 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2asqA3 LEU 47 H -0.15 0.15 -0.42 -0.55 8.37 7.39 2asqA3 LEU 47 HA -0.38 0.06 0.29 -0.75 4.35 3.56 2asqA3 LEU 47 HB2 -0.29 -0.05 0.07 -0.04 1.64 1.33 2asqA3 LEU 47 HB3 -0.37 0.17 0.01 -0.04 1.64 1.41 2asqA3 LEU 47 HG -0.39 -0.01 -0.08 -0.04 1.64 1.11 2asqA3 LEU 47 HD13 -0.38 -0.00 -0.17 -0.04 0.93 0.34 2asqA3 LEU 47 HD23 -1.20 -0.01 -0.09 -0.04 0.89 -0.44 2asqA3 LYS 48 H -0.25 0.34 -0.40 -0.55 8.42 7.55 2asqA3 LYS 48 HA -1.09 0.07 0.38 -0.75 4.32 2.92 2asqA3 LYS 48 HB2 -0.13 0.10 0.20 -0.04 1.87 1.99 2asqA3 LYS 48 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 2asqA3 LYS 48 HG2 -0.71 -0.05 -0.03 -0.04 1.46 0.63 2asqA3 LYS 48 HG3 -0.41 0.21 0.01 -0.04 1.46 1.23 2asqA3 LYS 48 HD2 -0.08 0.02 -0.28 -0.04 1.69 1.31 2asqA3 LYS 48 HD3 -0.08 -0.09 -0.11 -0.04 1.68 1.36 2asqA3 LYS 48 HE2 0.07 -0.05 0.02 -0.04 2.99 3.00 2asqA3 LYS 48 HE3 0.18 -0.05 0.05 -0.04 2.99 3.13 2asqA3 GLU 49 H -0.03 0.57 0.05 -0.55 8.60 8.64 2asqA3 GLU 49 HA 0.09 0.02 0.43 -0.75 4.29 4.08 2asqA3 GLU 49 HB2 0.04 0.01 0.03 -0.04 2.09 2.13 2asqA3 GLU 49 HB3 0.03 -0.02 0.12 -0.04 1.99 2.07 2asqA3 GLU 49 HG2 -0.00 0.24 0.19 -0.04 2.34 2.72 2asqA3 GLU 49 HG3 0.03 0.04 0.09 -0.04 2.34 2.46 2asqA3 SER 50 H 0.07 0.60 -0.06 -0.55 8.46 8.52 2asqA3 SER 50 HA 0.10 0.02 0.35 -0.75 4.49 4.21 2asqA3 SER 50 HB2 0.26 0.06 0.02 -0.04 3.95 4.26 2asqA3 SER 50 HB3 0.18 -0.03 0.04 -0.04 3.93 4.08 2asqA3 TYR 51 H 0.35 0.30 -0.52 -0.55 8.29 7.87 2asqA3 TYR 51 HA 0.10 0.04 0.41 -0.75 4.56 4.36 2asqA3 TYR 51 HB2 0.53 0.20 0.11 -0.04 3.06 3.86 2asqA3 TYR 51 HB3 0.48 0.08 0.06 -0.04 2.98 3.55 2asqA3 TYR 51 HD2 -0.14 0.01 -0.13 -0.04 7.15 6.85 2asqA3 TYR 51 HE2 -0.14 -0.01 -0.12 -0.04 6.85 6.55 2asqA3 CYS 52 H 0.29 0.37 -0.18 -0.55 8.50 8.43 2asqA3 CYS 52 HA 0.11 -0.01 0.32 -0.75 4.58 4.25 2asqA3 CYS 52 HB2 0.12 0.07 0.09 -0.04 2.97 3.21 2asqA3 CYS 52 HB3 0.10 0.28 -0.13 -0.04 2.97 3.18 2asqA3 GLN 53 H 0.07 0.39 -0.35 -0.55 8.47 8.04 2asqA3 GLN 53 HA 0.01 0.04 0.37 -0.75 4.36 4.04 2asqA3 GLN 53 HB2 0.04 0.19 0.14 -0.04 2.15 2.47 2asqA3 GLN 53 HB3 0.01 -0.04 0.02 -0.04 2.02 1.97 2asqA3 GLN 53 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 2asqA3 GLN 53 HG3 0.05 0.28 0.01 -0.04 2.39 2.69 2asqA3 GLN 53 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2asqA3 GLN 53 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.60 2asqA3 ARG 54 H -0.05 0.38 -0.21 -0.55 8.46 8.02 2asqA3 ARG 54 HA -0.07 0.06 0.51 -0.75 4.34 4.09 2asqA3 ARG 54 HB2 -0.11 -0.02 0.11 -0.04 1.90 1.84 2asqA3 ARG 54 HB3 -0.28 0.11 0.14 -0.04 1.80 1.73 2asqA3 ARG 54 HG2 -0.21 0.00 -0.13 -0.04 1.67 1.29 2asqA3 ARG 54 HG3 -0.11 -0.01 0.08 -0.04 1.67 1.59 2asqA3 ARG 54 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 2asqA3 ARG 54 HD3 -0.21 0.00 0.01 -0.04 3.22 2.98 2asqA3 GLN 55 H -0.15 0.39 -0.20 -0.55 8.47 7.97 2asqA3 GLN 55 HA -0.13 0.06 0.48 -0.75 4.36 4.02 2asqA3 GLN 55 HB2 -0.06 0.02 0.03 -0.04 2.15 2.10 2asqA3 GLN 55 HB3 -0.07 -0.05 0.05 -0.04 2.02 1.90 2asqA3 GLN 55 HG2 -0.55 0.30 0.01 -0.04 2.40 2.12 2asqA3 GLN 55 HG3 -0.18 -0.10 -0.10 -0.04 2.39 1.96 2asqA3 GLN 55 HE21 -0.05 -0.04 -0.06 -0.04 6.97 6.77 2asqA3 GLN 55 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.47 2asqA3 GLY 56 H -0.04 0.17 -0.70 -0.55 8.43 7.30 2asqA3 GLY 56 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 2asqA3 GLY 56 HA3 -0.02 0.01 0.40 -0.51 4.01 3.89 2asqA3 VAL 57 H 0.01 0.64 0.02 -0.55 8.24 8.36 2asqA3 VAL 57 HA 0.01 0.20 0.88 -0.75 4.13 4.46 2asqA3 VAL 57 HB 0.03 0.03 0.00 -0.04 2.12 2.14 2asqA3 VAL 57 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 2asqA3 VAL 57 HG23 0.04 -0.04 -0.12 -0.04 0.95 0.78 2asqA3 PRO 58 HA 0.03 0.02 0.43 -0.51 4.44 4.42 2asqA3 PRO 58 HB2 0.03 0.13 0.01 -0.04 2.28 2.41 2asqA3 PRO 58 HB3 0.02 0.01 0.11 -0.04 2.02 2.11 2asqA3 PRO 58 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2asqA3 PRO 58 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2asqA3 PRO 58 HD2 0.02 0.10 0.22 -0.04 3.68 3.99 2asqA3 PRO 58 HD3 0.02 0.16 0.15 -0.04 3.65 3.94 2asqA3 MET 59 H 0.04 0.09 0.16 -0.55 8.47 8.22 2asqA3 MET 59 HA 0.10 0.07 0.48 -0.75 4.52 4.42 2asqA3 MET 59 HB2 0.05 0.03 0.15 -0.04 2.15 2.34 2asqA3 MET 59 HB3 0.04 0.04 0.06 -0.04 2.03 2.13 2asqA3 MET 59 HG2 0.07 -0.01 0.03 -0.04 2.63 2.68 2asqA3 MET 59 HG3 0.09 0.01 0.01 -0.04 2.56 2.63 2asqA3 MET 59 HE3 0.01 -0.02 0.04 -0.04 2.10 2.09 2asqA3 ASN 60 H 0.11 0.16 0.17 -0.55 8.53 8.43 2asqA3 ASN 60 HA 0.08 0.04 0.32 -0.75 4.76 4.46 2asqA3 ASN 60 HB2 0.04 0.37 -0.07 -0.04 2.88 3.18 2asqA3 ASN 60 HB3 0.04 -0.03 0.14 -0.04 2.79 2.90 2asqA3 ASN 60 HD21 0.04 -0.01 0.06 -0.04 7.03 7.08 2asqA3 ASN 60 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 2asqA3 SER 61 H 0.07 0.24 -0.51 -0.55 8.46 7.72 2asqA3 SER 61 HA 0.04 -0.00 0.26 -0.75 4.49 4.03 2asqA3 SER 61 HB2 0.03 -0.02 -0.07 -0.04 3.95 3.86 2asqA3 SER 61 HB3 0.04 0.09 -0.09 -0.04 3.93 3.93 2asqA3 LEU 62 H 0.09 0.03 -0.07 -0.55 8.37 7.87 2asqA3 LEU 62 HA -0.01 0.19 1.05 -0.75 4.35 4.84 2asqA3 LEU 62 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.52 2asqA3 LEU 62 HB3 -0.19 0.05 -0.07 -0.04 1.64 1.39 2asqA3 LEU 62 HG 0.05 -0.04 -0.26 -0.04 1.64 1.35 2asqA3 LEU 62 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 2asqA3 LEU 62 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.64 2asqA3 ARG 63 H -0.05 0.87 0.30 -0.55 8.46 9.03 2asqA3 ARG 63 HA 0.13 0.16 0.94 -0.75 4.34 4.82 2asqA3 ARG 63 HB2 0.08 0.02 -0.06 -0.04 1.90 1.89 2asqA3 ARG 63 HB3 0.06 0.01 -0.11 -0.04 1.80 1.72 2asqA3 ARG 63 HG2 0.06 0.07 -0.22 -0.04 1.67 1.54 2asqA3 ARG 63 HG3 0.12 -0.09 -0.07 -0.04 1.67 1.58 2asqA3 ARG 63 HD2 0.05 0.01 -0.16 -0.04 3.22 3.08 2asqA3 ARG 63 HD3 0.03 -0.02 -0.12 -0.04 3.22 3.08 2asqA3 PHE 64 H 0.32 0.19 0.17 -0.55 8.34 8.47 2asqA3 PHE 64 HA 0.03 0.46 1.14 -0.75 4.62 5.49 2asqA3 PHE 64 HB2 0.01 -0.05 0.13 -0.04 3.15 3.20 2asqA3 PHE 64 HB3 0.00 0.04 -0.04 -0.04 3.06 3.02 2asqA3 PHE 64 HD2 -0.04 -0.00 -0.13 -0.04 7.28 7.07 2asqA3 PHE 64 HE2 -0.20 0.01 -0.11 -0.04 7.38 7.04 2asqA3 PHE 64 HZ 0.22 0.03 -0.04 -0.04 7.32 7.49 2asqA3 LEU 65 H 0.14 0.82 0.30 -0.55 8.37 9.08 2asqA3 LEU 65 HA 0.16 0.21 0.91 -0.75 4.35 4.88 2asqA3 LEU 65 HB2 0.20 -0.01 -0.03 -0.04 1.64 1.77 2asqA3 LEU 65 HB3 0.12 -0.08 -0.28 -0.04 1.64 1.36 2asqA3 LEU 65 HG 0.10 0.00 -0.41 -0.04 1.64 1.29 2asqA3 LEU 65 HD13 0.18 -0.01 -0.40 -0.04 0.93 0.66 2asqA3 LEU 65 HD23 0.03 0.03 -0.20 -0.04 0.89 0.72 2asqA3 PHE 66 H 0.21 1.00 0.22 -0.55 8.34 9.22 2asqA3 PHE 66 HA 0.06 0.16 1.00 -0.75 4.62 5.09 2asqA3 PHE 66 HB2 0.06 -0.01 -0.07 -0.04 3.15 3.09 2asqA3 PHE 66 HB3 0.07 0.02 0.09 -0.04 3.06 3.20 2asqA3 PHE 66 HD2 0.04 0.14 0.06 -0.04 7.28 7.48 2asqA3 PHE 66 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.23 2asqA3 PHE 66 HZ 0.00 0.09 -0.21 -0.04 7.32 7.16 2asqA3 GLU 67 H -0.25 0.24 0.12 -0.55 8.60 8.15 2asqA3 GLU 67 HA -0.25 0.07 0.32 -0.75 4.29 3.68 2asqA3 GLU 67 HB2 -0.42 0.19 -0.04 -0.04 2.09 1.78 2asqA3 GLU 67 HB3 -0.25 0.02 0.23 -0.04 1.99 1.94 2asqA3 GLU 67 HG2 -0.71 -0.02 0.05 -0.04 2.34 1.62 2asqA3 GLU 67 HG3 -1.93 0.01 -0.17 -0.04 2.34 0.20 2asqA3 GLY 68 H -0.02 0.02 -0.48 -0.55 8.43 7.40 2asqA3 GLY 68 HA2 0.00 -0.01 0.21 -0.51 4.01 3.71 2asqA3 GLY 68 HA3 -0.02 0.22 0.66 -0.51 4.01 4.35 2asqA3 GLN 69 H 0.02 0.41 -0.50 -0.55 8.47 7.84 2asqA3 GLN 69 HA 0.04 0.14 0.81 -0.75 4.36 4.59 2asqA3 GLN 69 HB2 0.12 0.07 0.05 -0.04 2.15 2.34 2asqA3 GLN 69 HB3 0.09 0.01 0.02 -0.04 2.02 2.10 2asqA3 GLN 69 HG2 0.02 0.09 -0.09 -0.04 2.40 2.37 2asqA3 GLN 69 HG3 0.06 -0.02 -0.01 -0.04 2.39 2.38 2asqA3 GLN 69 HE21 0.00 0.05 -0.06 -0.04 6.97 6.93 2asqA3 GLN 69 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 2asqA3 ARG 70 H 0.05 0.14 0.14 -0.55 8.46 8.23 2asqA3 ARG 70 HA 0.11 0.18 0.73 -0.75 4.34 4.60 2asqA3 ARG 70 HB2 0.07 0.05 -0.00 -0.04 1.90 1.97 2asqA3 ARG 70 HB3 0.06 -0.01 -0.00 -0.04 1.80 1.80 2asqA3 ARG 70 HG2 0.03 -0.04 0.13 -0.04 1.67 1.75 2asqA3 ARG 70 HG3 0.01 -0.01 -0.05 -0.04 1.67 1.57 2asqA3 ARG 70 HD2 0.03 0.01 -0.01 -0.04 3.22 3.20 2asqA3 ARG 70 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 2asqA3 ILE 71 H 0.14 0.86 0.39 -0.55 8.25 9.09 2asqA3 ILE 71 HA 0.03 -0.00 0.46 -0.75 4.18 3.92 2asqA3 ILE 71 HB 0.09 -0.02 0.11 -0.04 1.89 2.03 2asqA3 ILE 71 HG12 0.18 0.03 -0.14 -0.04 1.49 1.51 2asqA3 ILE 71 HG13 0.05 -0.01 -0.14 -0.04 1.21 1.07 2asqA3 ILE 71 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 2asqA3 ILE 71 HD13 0.14 0.01 -0.10 -0.04 0.88 0.88 2asqA3 ALA 72 H -0.60 0.11 0.20 -0.55 8.40 7.56 2asqA3 ALA 72 HA -0.13 0.22 0.73 -0.75 4.34 4.41 2asqA3 ALA 72 HB3 -0.52 -0.00 0.09 -0.04 1.41 0.94 2asqA3 ASP 73 H -0.05 0.22 0.18 -0.55 8.40 8.20 2asqA3 ASP 73 HA -0.01 0.09 0.42 -0.75 4.63 4.37 2asqA3 ASP 73 HB2 -0.02 0.02 0.14 -0.04 2.71 2.81 2asqA3 ASP 73 HB3 -0.03 0.03 0.07 -0.04 2.70 2.73 2asqA3 ASN 74 H 0.03 0.05 -0.15 -0.55 8.53 7.91 2asqA3 ASN 74 HA 0.12 0.18 0.65 -0.75 4.76 4.95 2asqA3 ASN 74 HB2 0.12 0.05 0.14 -0.04 2.88 3.16 2asqA3 ASN 74 HB3 0.05 -0.00 0.07 -0.04 2.79 2.86 2asqA3 ASN 74 HD21 0.11 0.03 0.00 -0.04 7.03 7.13 2asqA3 ASN 74 HD22 0.15 0.02 -0.04 -0.04 7.74 7.82 2asqA3 HIS 75 H 0.20 0.17 -0.69 -0.55 8.41 7.54 2asqA3 HIS 75 HA 0.00 0.13 0.62 -0.75 4.63 4.62 2asqA3 HIS 75 HB2 0.01 0.27 0.11 -0.04 3.26 3.60 2asqA3 HIS 75 HB3 -0.03 0.08 -0.01 -0.04 3.20 3.19 2asqA3 HIS 75 HD2 0.03 -0.04 -0.29 -0.04 6.97 6.63 2asqA3 HIS 75 HE1 0.05 0.09 -0.00 -0.04 7.75 7.84 2asqA3 THR 76 H -0.11 0.18 0.21 -0.55 8.28 8.01 2asqA3 THR 76 HA -0.18 0.14 0.90 -0.75 4.39 4.49 2asqA3 THR 76 HB -0.22 0.01 0.05 -0.04 4.32 4.11 2asqA3 THR 76 HG23 -0.67 0.04 -0.22 -0.04 1.22 0.33 2asqA3 PRO 77 HA -0.19 0.12 0.41 -0.51 4.44 4.27 2asqA3 PRO 77 HB2 -0.14 -0.00 -0.10 -0.04 2.28 2.00 2asqA3 PRO 77 HB3 -0.17 0.04 -0.02 -0.04 2.02 1.83 2asqA3 PRO 77 HG2 -0.15 0.20 0.09 -0.04 2.03 2.13 2asqA3 PRO 77 HG3 -0.16 0.01 -0.01 -0.04 2.03 1.82 2asqA3 PRO 77 HD2 -0.16 0.05 0.13 -0.04 3.68 3.66 2asqA3 PRO 77 HD3 -0.16 0.20 0.23 -0.04 3.65 3.89 2asqA3 LYS 78 H -0.14 -0.02 -0.43 -0.55 8.42 7.29 2asqA3 LYS 78 HA -0.09 0.15 0.50 -0.75 4.32 4.14 2asqA3 LYS 78 HB2 -0.10 0.02 0.01 -0.04 1.87 1.76 2asqA3 LYS 78 HB3 -0.11 -0.06 0.01 -0.04 1.79 1.59 2asqA3 LYS 78 HG2 -0.07 0.00 -0.04 -0.04 1.46 1.32 2asqA3 LYS 78 HG3 -0.07 -0.01 -0.21 -0.04 1.46 1.14 2asqA3 LYS 78 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2asqA3 LYS 78 HD3 -0.06 0.04 0.12 -0.04 1.68 1.74 2asqA3 LYS 78 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 2asqA3 LYS 78 HE3 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2asqA3 GLU 79 H -0.12 0.06 -0.21 -0.55 8.60 7.78 2asqA3 GLU 79 HA -0.07 0.21 0.69 -0.75 4.29 4.37 2asqA3 GLU 79 HB2 -0.13 -0.03 0.16 -0.04 2.09 2.04 2asqA3 GLU 79 HB3 -0.12 0.01 0.07 -0.04 1.99 1.91 2asqA3 GLU 79 HG2 -0.17 0.24 0.18 -0.04 2.34 2.55 2asqA3 GLU 79 HG3 -0.27 0.05 -0.08 -0.04 2.34 1.99 2asqA3 LEU 80 H -0.04 0.15 0.10 -0.55 8.37 8.03 2asqA3 LEU 80 HA 0.07 0.03 0.36 -0.75 4.35 4.05 2asqA3 LEU 80 HB2 0.02 0.24 0.06 -0.04 1.64 1.93 2asqA3 LEU 80 HB3 0.43 0.02 -0.01 -0.04 1.64 2.05 2asqA3 LEU 80 HG -0.11 -0.14 -0.25 -0.04 1.64 1.09 2asqA3 LEU 80 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 2asqA3 LEU 80 HD23 0.15 0.01 -0.01 -0.04 0.89 1.01 2asqA3 GLY 81 H 0.00 0.37 -1.19 -0.55 8.43 7.07 2asqA3 GLY 81 HA2 0.02 0.06 0.16 -0.51 4.01 3.74 2asqA3 GLY 81 HA3 0.08 0.12 0.66 -0.51 4.01 4.35 2asqA3 MET 82 H -0.05 0.27 0.02 -0.55 8.47 8.16 2asqA3 MET 82 HA 0.02 0.01 0.50 -0.75 4.52 4.29 2asqA3 MET 82 HB2 -0.20 0.15 0.18 -0.04 2.15 2.25 2asqA3 MET 82 HB3 -0.28 -0.03 -0.00 -0.04 2.03 1.67 2asqA3 MET 82 HG2 -1.28 -0.01 -0.08 -0.04 2.63 1.22 2asqA3 MET 82 HG3 -0.35 0.17 0.06 -0.04 2.56 2.41 2asqA3 MET 82 HE3 -0.67 0.01 -0.12 -0.04 2.10 1.28 2asqA3 GLU 83 H 0.04 0.09 0.15 -0.55 8.60 8.34 2asqA3 GLU 83 HA -0.02 0.21 0.85 -0.75 4.29 4.57 2asqA3 GLU 83 HB2 0.03 0.07 0.04 -0.04 2.09 2.19 2asqA3 GLU 83 HB3 0.00 -0.15 0.17 -0.04 1.99 1.97 2asqA3 GLU 83 HG2 0.00 0.02 -0.19 -0.04 2.34 2.14 2asqA3 GLU 83 HG3 0.04 0.20 -0.32 -0.04 2.34 2.22 2asqA3 GLU 84 H -0.01 0.13 0.13 -0.55 8.60 8.31 2asqA3 GLU 84 HA -0.01 -0.02 0.54 -0.75 4.29 4.04 2asqA3 GLU 84 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 2asqA3 GLU 84 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 2asqA3 GLU 84 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2asqA3 GLU 84 HG3 -0.00 0.08 -0.06 -0.04 2.34 2.32 2asqA3 GLU 85 H 0.00 0.07 0.31 -0.55 8.60 8.43 2asqA3 GLU 85 HA 0.01 0.19 0.46 -0.75 4.29 4.20 2asqA3 GLU 85 HB2 0.01 0.15 -0.15 -0.04 2.09 2.06 2asqA3 GLU 85 HB3 0.02 -0.01 0.24 -0.04 1.99 2.20 2asqA3 GLU 85 HG2 -0.01 -0.10 -0.03 -0.04 2.34 2.16 2asqA3 GLU 85 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.28 2asqA3 ASP 86 H 0.03 0.10 -0.19 -0.55 8.40 7.79 2asqA3 ASP 86 HA 0.10 0.14 0.48 -0.75 4.63 4.59 2asqA3 ASP 86 HB2 0.04 0.33 0.04 -0.04 2.71 3.07 2asqA3 ASP 86 HB3 0.06 -0.04 -0.08 -0.04 2.70 2.61 2asqA3 VAL 87 H 0.21 0.15 0.20 -0.55 8.24 8.25 2asqA3 VAL 87 HA 0.11 0.21 1.08 -0.75 4.13 4.78 2asqA3 VAL 87 HB 0.10 -0.08 0.11 -0.04 2.12 2.21 2asqA3 VAL 87 HG13 0.07 0.02 -0.04 -0.04 0.97 0.98 2asqA3 VAL 87 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 2asqA3 ILE 88 H 0.11 0.82 0.27 -0.55 8.25 8.90 2asqA3 ILE 88 HA 0.23 0.19 0.93 -0.75 4.18 4.77 2asqA3 ILE 88 HB 0.10 -0.01 -0.22 -0.04 1.89 1.72 2asqA3 ILE 88 HG12 0.25 0.05 -0.27 -0.04 1.49 1.48 2asqA3 ILE 88 HG13 0.21 0.05 -0.12 -0.04 1.21 1.31 2asqA3 ILE 88 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.75 2asqA3 ILE 88 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.70 2asqA3 GLU 89 H 0.13 0.71 0.38 -0.55 8.60 9.28 2asqA3 GLU 89 HA -0.09 0.26 1.03 -0.75 4.29 4.74 2asqA3 GLU 89 HB2 0.16 -0.11 0.13 -0.04 2.09 2.23 2asqA3 GLU 89 HB3 -0.06 0.06 0.05 -0.04 1.99 2.00 2asqA3 GLU 89 HG2 0.04 0.07 -0.01 -0.04 2.34 2.39 2asqA3 GLU 89 HG3 0.09 -0.05 -0.03 -0.04 2.34 2.30 2asqA3 VAL 90 H -0.42 0.77 0.35 -0.55 8.24 8.39 2asqA3 VAL 90 HA -0.46 0.34 1.07 -0.75 4.13 4.32 2asqA3 VAL 90 HB -0.60 0.00 -0.19 -0.04 2.12 1.29 2asqA3 VAL 90 HG13 -0.20 -0.01 -0.15 -0.04 0.97 0.58 2asqA3 VAL 90 HG23 -0.56 -0.01 -0.20 -0.04 0.95 0.14 2asqA3 TYR 91 H -0.15 0.72 0.33 -0.55 8.29 8.64 2asqA3 TYR 91 HA -0.06 0.11 0.92 -0.75 4.56 4.78 2asqA3 TYR 91 HB2 -0.05 -0.01 -0.04 -0.04 3.06 2.92 2asqA3 TYR 91 HB3 -0.03 0.05 0.07 -0.04 2.98 3.02 2asqA3 TYR 91 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.97 2asqA3 TYR 91 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.70 2asqA3 GLN 92 H 0.12 0.13 0.17 -0.55 8.47 8.34 2asqA3 GLN 92 HA 0.02 0.17 0.80 -0.75 4.36 4.60 2asqA3 GLN 92 HB2 0.03 -0.06 0.09 -0.04 2.15 2.17 2asqA3 GLN 92 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 2asqA3 GLN 92 HG2 0.02 0.17 -0.03 -0.04 2.40 2.52 2asqA3 GLN 92 HG3 0.02 0.02 0.03 -0.04 2.39 2.41 2asqA3 GLN 92 HE21 0.02 0.05 -0.07 -0.04 6.97 6.93 2asqA3 GLN 92 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.63 2asqA3 GLU 93 H 0.03 0.80 0.33 -0.55 8.60 9.21 2asqA3 GLU 93 HA 0.02 0.04 0.53 -0.75 4.29 4.13 2asqA3 GLU 93 HB2 0.03 0.17 0.03 -0.04 2.09 2.27 2asqA3 GLU 93 HB3 0.02 -0.17 0.01 -0.04 1.99 1.81 2asqA3 GLU 93 HG2 0.04 -0.06 -0.27 -0.04 2.34 2.00 2asqA3 GLU 93 HG3 0.04 0.17 -0.31 -0.04 2.34 2.20 2asqA3 GLN 94 H 0.01 0.15 0.18 -0.55 8.47 8.26 2asqA3 GLN 94 HA 0.01 0.13 0.36 -0.75 4.36 4.11 2asqA3 GLN 94 HB2 0.00 0.03 0.15 -0.04 2.15 2.28 2asqA3 GLN 94 HB3 0.00 -0.05 0.09 -0.04 2.02 2.03 2asqA3 GLN 94 HG2 0.00 0.03 -0.11 -0.04 2.40 2.28 2asqA3 GLN 94 HG3 0.00 0.03 0.06 -0.04 2.39 2.44 2asqA3 GLN 94 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2asqA3 GLN 94 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2asqA3 THR 95 H 0.01 0.01 -0.22 -0.55 8.28 7.53 2asqA3 THR 95 HA 0.01 0.12 0.37 -0.75 4.39 4.13 2asqA3 THR 95 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 2asqA3 THR 95 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2asqA3 GLY 96 H 0.02 0.21 -0.47 -0.55 8.43 7.64 2asqA3 GLY 96 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 2asqA3 GLY 96 HA3 0.01 0.15 0.57 -0.51 4.01 4.23 2asqA3 GLY 97 H 0.02 -0.04 -0.50 -0.55 8.43 7.37 2asqA3 GLY 97 HA2 0.03 0.15 -0.25 -0.51 4.01 3.43 2asqA3 GLY 97 HA3 0.03 0.24 0.48 -0.51 4.01 4.25