============================================================================= 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 -2.899 -8.362 4.713 -99.200 -91.000 HIS 15 0.900 6.725 1.079 6.015 -99.200 -91.000 PHE 16 1.000 3.291 -0.785 -2.836 -99.200 -91.000 HIS 23 0.900 3.420 -14.599 -9.786 -99.200 -91.000 TYR 31 0.840 5.607 3.359 -5.992 -99.200 -91.000 PHE 44 1.000 8.741 -0.454 -8.468 -99.200 -91.000 PHE 46 1.000 14.456 -8.036 -2.533 -99.200 -91.000 HIS 55 0.900 12.321 -12.370 -10.607 -99.200 -91.000 TYR 71 0.840 17.221 4.272 -8.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA10 TYR 21 H 0.23 0.12 0.11 -0.55 8.29 8.20 2asqA10 TYR 21 HA -0.00 -0.09 0.21 -0.75 4.56 3.92 2asqA10 TYR 21 HB2 0.02 -0.04 -0.04 -0.04 3.06 2.96 2asqA10 TYR 21 HB3 0.01 0.16 0.01 -0.04 2.98 3.12 2asqA10 TYR 21 HD2 0.00 0.06 -0.18 -0.04 7.15 7.00 2asqA10 TYR 21 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 2asqA10 ILE 22 H 0.08 0.35 0.22 -0.55 8.25 8.35 2asqA10 ILE 22 HA 0.01 0.06 0.58 -0.75 4.18 4.08 2asqA10 ILE 22 HB 0.00 -0.03 -0.00 -0.04 1.89 1.81 2asqA10 ILE 22 HG12 -0.04 -0.01 0.08 -0.04 1.49 1.47 2asqA10 ILE 22 HG13 -0.04 0.01 -0.08 -0.04 1.21 1.06 2asqA10 ILE 22 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.78 2asqA10 ILE 22 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.73 2asqA10 LYS 23 H -0.02 0.08 0.25 -0.55 8.42 8.17 2asqA10 LYS 23 HA -0.03 0.39 0.95 -0.75 4.32 4.88 2asqA10 LYS 23 HB2 -0.12 -0.04 0.17 -0.04 1.87 1.83 2asqA10 LYS 23 HB3 -0.61 0.02 -0.04 -0.04 1.79 1.11 2asqA10 LYS 23 HG2 0.08 0.00 -0.08 -0.04 1.46 1.42 2asqA10 LYS 23 HG3 0.03 0.03 -0.19 -0.04 1.46 1.28 2asqA10 LYS 23 HD2 0.08 -0.01 -0.15 -0.04 1.69 1.56 2asqA10 LYS 23 HD3 0.04 -0.02 -0.33 -0.04 1.68 1.33 2asqA10 LYS 23 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 2asqA10 LYS 23 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 2asqA10 LEU 24 H 0.01 0.49 0.31 -0.55 8.37 8.63 2asqA10 LEU 24 HA -0.01 0.18 0.94 -0.75 4.35 4.70 2asqA10 LEU 24 HB2 0.11 -0.02 0.04 -0.04 1.64 1.74 2asqA10 LEU 24 HB3 0.07 0.05 -0.12 -0.04 1.64 1.59 2asqA10 LEU 24 HG -0.02 -0.01 -0.17 -0.04 1.64 1.40 2asqA10 LEU 24 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.65 2asqA10 LEU 24 HD23 0.01 0.00 -0.15 -0.04 0.89 0.71 2asqA10 LYS 25 H 0.06 0.81 0.26 -0.55 8.42 8.99 2asqA10 LYS 25 HA 0.20 0.20 0.88 -0.75 4.32 4.85 2asqA10 LYS 25 HB2 0.09 0.06 0.19 -0.04 1.87 2.18 2asqA10 LYS 25 HB3 0.12 -0.02 -0.02 -0.04 1.79 1.83 2asqA10 LYS 25 HG2 0.31 -0.02 -0.11 -0.04 1.46 1.60 2asqA10 LYS 25 HG3 0.10 -0.08 -0.26 -0.04 1.46 1.18 2asqA10 LYS 25 HD2 0.09 0.12 -0.19 -0.04 1.69 1.66 2asqA10 LYS 25 HD3 0.09 -0.05 -0.11 -0.04 1.68 1.57 2asqA10 LYS 25 HE2 0.10 0.03 -0.03 -0.04 2.99 3.05 2asqA10 LYS 25 HE3 0.13 -0.03 -0.06 -0.04 2.99 2.99 2asqA10 VAL 26 H 0.14 0.90 0.34 -0.55 8.24 9.07 2asqA10 VAL 26 HA 0.08 0.43 0.90 -0.75 4.13 4.78 2asqA10 VAL 26 HB 0.06 -0.07 0.10 -0.04 2.12 2.16 2asqA10 VAL 26 HG13 -0.18 -0.01 -0.17 -0.04 0.97 0.57 2asqA10 VAL 26 HG23 0.19 0.02 -0.14 -0.04 0.95 0.98 2asqA10 ILE 27 H 0.00 0.56 0.43 -0.55 8.25 8.69 2asqA10 ILE 27 HA -0.01 0.55 1.13 -0.75 4.18 5.09 2asqA10 ILE 27 HB -0.01 -0.11 0.05 -0.04 1.89 1.78 2asqA10 ILE 27 HG12 0.04 0.07 -0.22 -0.04 1.49 1.33 2asqA10 ILE 27 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.07 2asqA10 ILE 27 HG23 -0.01 0.06 -0.02 -0.04 0.93 0.92 2asqA10 ILE 27 HD13 0.04 0.04 -0.23 -0.04 0.88 0.69 2asqA10 GLY 28 H -0.05 0.33 0.27 -0.55 8.43 8.43 2asqA10 GLY 28 HA2 -0.32 0.34 1.06 -0.51 4.01 4.58 2asqA10 GLY 28 HA3 -0.12 0.01 0.37 -0.51 4.01 3.76 2asqA10 GLN 29 H -0.21 0.26 0.24 -0.55 8.47 8.21 2asqA10 GLN 29 HA 0.04 0.13 0.43 -0.75 4.36 4.21 2asqA10 GLN 29 HB2 0.13 0.02 0.19 -0.04 2.15 2.45 2asqA10 GLN 29 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2asqA10 GLN 29 HG2 0.11 0.01 0.05 -0.04 2.40 2.54 2asqA10 GLN 29 HG3 0.06 0.03 0.01 -0.04 2.39 2.45 2asqA10 GLN 29 HE21 0.06 0.00 0.21 -0.04 6.97 7.21 2asqA10 GLN 29 HE22 0.09 0.01 0.07 -0.04 7.69 7.81 2asqA10 ASP 30 H -0.04 0.00 -0.34 -0.55 8.40 7.48 2asqA10 ASP 30 HA 0.00 0.21 0.61 -0.75 4.63 4.70 2asqA10 ASP 30 HB2 -0.00 0.07 0.13 -0.04 2.71 2.86 2asqA10 ASP 30 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.69 2asqA10 SER 31 H -0.01 0.27 -0.72 -0.55 8.46 7.46 2asqA10 SER 31 HA -0.00 0.08 0.27 -0.75 4.49 4.08 2asqA10 SER 31 HB2 0.00 0.17 0.04 -0.04 3.95 4.12 2asqA10 SER 31 HB3 0.00 -0.03 0.15 -0.04 3.93 4.01 2asqA10 SER 32 H -0.02 -0.07 -0.16 -0.55 8.46 7.66 2asqA10 SER 32 HA -0.00 0.20 0.68 -0.75 4.49 4.62 2asqA10 SER 32 HB2 0.01 0.07 -0.10 -0.04 3.95 3.89 2asqA10 SER 32 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.93 2asqA10 GLU 33 H 0.00 0.20 0.14 -0.55 8.60 8.40 2asqA10 GLU 33 HA 0.03 0.32 1.01 -0.75 4.29 4.90 2asqA10 GLU 33 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 2asqA10 GLU 33 HB3 0.02 0.03 -0.08 -0.04 1.99 1.92 2asqA10 GLU 33 HG2 -0.00 -0.00 0.13 -0.04 2.34 2.42 2asqA10 GLU 33 HG3 -0.02 -0.02 0.14 -0.04 2.34 2.41 2asqA10 ILE 34 H 0.07 0.71 0.26 -0.55 8.25 8.75 2asqA10 ILE 34 HA 0.04 0.14 0.98 -0.75 4.18 4.58 2asqA10 ILE 34 HB 0.12 -0.01 0.06 -0.04 1.89 2.01 2asqA10 ILE 34 HG12 0.06 -0.11 -0.46 -0.04 1.49 0.94 2asqA10 ILE 34 HG13 0.11 -0.00 -0.11 -0.04 1.21 1.16 2asqA10 ILE 34 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 2asqA10 ILE 34 HD13 0.00 0.05 0.02 -0.04 0.88 0.91 2asqA10 HIS 35 H 0.11 0.14 0.17 -0.55 8.41 8.29 2asqA10 HIS 35 HA 0.07 0.40 0.92 -0.75 4.63 5.27 2asqA10 HIS 35 HB2 0.02 -0.01 0.11 -0.04 3.26 3.34 2asqA10 HIS 35 HB3 0.05 -0.03 -0.07 -0.04 3.20 3.10 2asqA10 HIS 35 HD2 0.05 0.02 -0.23 -0.04 6.97 6.76 2asqA10 HIS 35 HE1 0.04 0.00 -0.05 -0.04 7.75 7.69 2asqA10 PHE 36 H 0.09 0.31 0.28 -0.55 8.34 8.46 2asqA10 PHE 36 HA 0.07 0.20 0.95 -0.75 4.62 5.09 2asqA10 PHE 36 HB2 0.03 0.09 -0.08 -0.04 3.15 3.15 2asqA10 PHE 36 HB3 -0.00 -0.10 0.06 -0.04 3.06 2.98 2asqA10 PHE 36 HD2 0.02 0.00 -0.12 -0.04 7.28 7.14 2asqA10 PHE 36 HE2 0.11 0.02 -0.06 -0.04 7.38 7.41 2asqA10 PHE 36 HZ 0.17 -0.04 -0.12 -0.04 7.32 7.29 2asqA10 LYS 37 H 0.24 0.19 0.05 -0.55 8.42 8.35 2asqA10 LYS 37 HA 0.11 0.40 0.80 -0.75 4.32 4.89 2asqA10 LYS 37 HB2 0.08 -0.02 0.16 -0.04 1.87 2.05 2asqA10 LYS 37 HB3 0.03 -0.01 0.05 -0.04 1.79 1.81 2asqA10 LYS 37 HG2 0.09 0.05 -0.10 -0.04 1.46 1.46 2asqA10 LYS 37 HG3 0.08 -0.04 -0.07 -0.04 1.46 1.38 2asqA10 LYS 37 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2asqA10 LYS 37 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 2asqA10 LYS 37 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2asqA10 LYS 37 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2asqA10 VAL 38 H 0.09 0.66 0.31 -0.55 8.24 8.75 2asqA10 VAL 38 HA 0.05 0.19 0.90 -0.75 4.13 4.51 2asqA10 VAL 38 HB -0.08 -0.02 0.02 -0.04 2.12 2.00 2asqA10 VAL 38 HG13 -0.27 -0.01 -0.26 -0.04 0.97 0.39 2asqA10 VAL 38 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.73 2asqA10 LYS 39 H 0.05 0.18 0.17 -0.55 8.42 8.26 2asqA10 LYS 39 HA 0.04 0.16 0.94 -0.75 4.32 4.70 2asqA10 LYS 39 HB2 0.34 0.06 -0.03 -0.04 1.87 2.20 2asqA10 LYS 39 HB3 0.08 -0.07 0.07 -0.04 1.79 1.83 2asqA10 LYS 39 HG2 -0.02 0.02 -0.20 -0.04 1.46 1.22 2asqA10 LYS 39 HG3 -0.11 0.03 0.03 -0.04 1.46 1.38 2asqA10 LYS 39 HD2 0.32 0.03 -0.03 -0.04 1.69 1.96 2asqA10 LYS 39 HD3 0.09 -0.04 -0.06 -0.04 1.68 1.63 2asqA10 LYS 39 HE2 0.07 0.01 -0.03 -0.04 2.99 2.99 2asqA10 LYS 39 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.91 2asqA10 MET 40 H -0.10 0.19 0.09 -0.55 8.47 8.11 2asqA10 MET 40 HA -0.07 0.10 0.55 -0.75 4.52 4.34 2asqA10 MET 40 HB2 -0.08 0.00 0.09 -0.04 2.15 2.13 2asqA10 MET 40 HB3 -0.08 0.02 0.23 -0.04 2.03 2.16 2asqA10 MET 40 HG2 -0.07 0.01 -0.11 -0.04 2.63 2.41 2asqA10 MET 40 HG3 -0.08 0.01 -0.06 -0.04 2.56 2.40 2asqA10 MET 40 HE3 -0.06 -0.00 0.03 -0.04 2.10 2.03 2asqA10 THR 41 H -0.05 0.36 0.26 -0.55 8.28 8.30 2asqA10 THR 41 HA -0.04 0.07 0.44 -0.75 4.39 4.10 2asqA10 THR 41 HB -0.00 -0.01 -0.10 -0.04 4.32 4.17 2asqA10 THR 41 HG23 -0.02 0.08 0.11 -0.04 1.22 1.34 2asqA10 THR 42 H -0.02 0.16 0.19 -0.55 8.28 8.06 2asqA10 THR 42 HA 0.04 0.08 0.59 -0.75 4.39 4.35 2asqA10 THR 42 HB -0.03 0.08 0.08 -0.04 4.32 4.41 2asqA10 THR 42 HG23 0.01 -0.02 0.11 -0.04 1.22 1.29 2asqA10 HIS 43 H 0.16 0.08 0.24 -0.55 8.41 8.35 2asqA10 HIS 43 HA -0.05 0.14 0.57 -0.75 4.63 4.54 2asqA10 HIS 43 HB2 -0.03 -0.05 0.22 -0.04 3.26 3.36 2asqA10 HIS 43 HB3 -0.04 0.01 0.19 -0.04 3.20 3.33 2asqA10 HIS 43 HD2 0.00 -0.02 -0.26 -0.04 6.97 6.65 2asqA10 HIS 43 HE1 -0.01 0.02 0.01 -0.04 7.75 7.72 2asqA10 LEU 44 H 0.01 0.85 0.32 -0.55 8.37 9.01 2asqA10 LEU 44 HA -0.13 0.07 0.40 -0.75 4.35 3.94 2asqA10 LEU 44 HB2 -0.03 0.16 -0.03 -0.04 1.64 1.70 2asqA10 LEU 44 HB3 -0.13 -0.04 -0.00 -0.04 1.64 1.43 2asqA10 LEU 44 HG -0.11 -0.05 -0.40 -0.04 1.64 1.05 2asqA10 LEU 44 HD13 -0.13 0.02 -0.28 -0.04 0.93 0.50 2asqA10 LEU 44 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.50 2asqA10 LYS 45 H 0.04 0.13 -0.45 -0.55 8.42 7.58 2asqA10 LYS 45 HA -0.05 0.07 0.47 -0.75 4.32 4.06 2asqA10 LYS 45 HB2 -0.02 0.08 0.23 -0.04 1.87 2.12 2asqA10 LYS 45 HB3 -0.00 -0.02 0.16 -0.04 1.79 1.88 2asqA10 LYS 45 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 2asqA10 LYS 45 HG3 -0.02 -0.01 -0.42 -0.04 1.46 0.96 2asqA10 LYS 45 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2asqA10 LYS 45 HD3 -0.02 -0.04 0.09 -0.04 1.68 1.67 2asqA10 LYS 45 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2asqA10 LYS 45 HE3 -0.02 0.04 -0.00 -0.04 2.99 2.96 2asqA10 LYS 46 H -0.03 0.24 -0.16 -0.55 8.42 7.92 2asqA10 LYS 46 HA -0.03 0.03 0.35 -0.75 4.32 3.92 2asqA10 LYS 46 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.91 2asqA10 LYS 46 HB3 -0.08 0.09 0.00 -0.04 1.79 1.77 2asqA10 LYS 46 HG2 -0.02 0.03 -0.00 -0.04 1.46 1.43 2asqA10 LYS 46 HG3 -0.02 -0.03 0.00 -0.04 1.46 1.38 2asqA10 LYS 46 HD2 -0.01 -0.04 0.03 -0.04 1.69 1.64 2asqA10 LYS 46 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 2asqA10 LYS 46 HE2 0.00 0.02 0.01 -0.04 2.99 2.99 2asqA10 LYS 46 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2asqA10 LEU 47 H -0.17 0.16 -0.48 -0.55 8.37 7.34 2asqA10 LEU 47 HA -0.46 0.05 0.25 -0.75 4.35 3.43 2asqA10 LEU 47 HB2 -0.30 -0.03 0.03 -0.04 1.64 1.29 2asqA10 LEU 47 HB3 -0.38 0.17 -0.01 -0.04 1.64 1.38 2asqA10 LEU 47 HG -0.37 -0.00 -0.09 -0.04 1.64 1.14 2asqA10 LEU 47 HD13 -0.49 0.00 -0.19 -0.04 0.93 0.21 2asqA10 LEU 47 HD23 -1.09 -0.01 -0.07 -0.04 0.89 -0.31 2asqA10 LYS 48 H -0.23 0.33 -0.40 -0.55 8.42 7.56 2asqA10 LYS 48 HA -0.70 0.09 0.45 -0.75 4.32 3.40 2asqA10 LYS 48 HB2 -0.06 0.06 0.20 -0.04 1.87 2.03 2asqA10 LYS 48 HB3 0.07 -0.05 0.03 -0.04 1.79 1.80 2asqA10 LYS 48 HG2 -0.36 -0.05 -0.02 -0.04 1.46 0.99 2asqA10 LYS 48 HG3 -0.34 0.14 0.01 -0.04 1.46 1.23 2asqA10 LYS 48 HD2 -0.05 0.05 -0.21 -0.04 1.69 1.45 2asqA10 LYS 48 HD3 -0.05 -0.08 -0.10 -0.04 1.68 1.41 2asqA10 LYS 48 HE2 0.10 -0.06 0.04 -0.04 2.99 3.03 2asqA10 LYS 48 HE3 0.19 -0.08 0.09 -0.04 2.99 3.15 2asqA10 GLU 49 H -0.02 0.59 0.11 -0.55 8.60 8.74 2asqA10 GLU 49 HA 0.09 0.01 0.40 -0.75 4.29 4.04 2asqA10 GLU 49 HB2 0.03 0.02 0.02 -0.04 2.09 2.12 2asqA10 GLU 49 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 2asqA10 GLU 49 HG2 -0.00 -0.04 -0.11 -0.04 2.34 2.14 2asqA10 GLU 49 HG3 -0.01 0.03 0.21 -0.04 2.34 2.53 2asqA10 SER 50 H 0.04 0.58 -0.07 -0.55 8.46 8.46 2asqA10 SER 50 HA 0.08 0.03 0.38 -0.75 4.49 4.22 2asqA10 SER 50 HB2 0.11 0.17 0.05 -0.04 3.95 4.24 2asqA10 SER 50 HB3 0.15 -0.01 -0.00 -0.04 3.93 4.02 2asqA10 TYR 51 H 0.28 0.27 -0.49 -0.55 8.29 7.81 2asqA10 TYR 51 HA 0.19 0.06 0.41 -0.75 4.56 4.46 2asqA10 TYR 51 HB2 0.44 0.18 0.13 -0.04 3.06 3.76 2asqA10 TYR 51 HB3 0.40 0.07 0.10 -0.04 2.98 3.52 2asqA10 TYR 51 HD2 0.14 -0.00 -0.14 -0.04 7.15 7.11 2asqA10 TYR 51 HE2 -0.05 -0.01 -0.12 -0.04 6.85 6.63 2asqA10 CYS 52 H 0.29 0.46 -0.13 -0.55 8.50 8.56 2asqA10 CYS 52 HA 0.13 -0.00 0.35 -0.75 4.58 4.30 2asqA10 CYS 52 HB2 0.12 0.06 0.09 -0.04 2.97 3.20 2asqA10 CYS 52 HB3 0.10 0.17 -0.12 -0.04 2.97 3.08 2asqA10 GLN 53 H 0.08 0.48 -0.26 -0.55 8.47 8.21 2asqA10 GLN 53 HA 0.02 0.04 0.40 -0.75 4.36 4.07 2asqA10 GLN 53 HB2 0.04 0.12 0.18 -0.04 2.15 2.45 2asqA10 GLN 53 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 2asqA10 GLN 53 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2asqA10 GLN 53 HG3 0.04 0.16 0.03 -0.04 2.39 2.59 2asqA10 GLN 53 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 2asqA10 GLN 53 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 2asqA10 ARG 54 H -0.02 0.44 -0.19 -0.55 8.46 8.14 2asqA10 ARG 54 HA -0.05 0.06 0.49 -0.75 4.34 4.09 2asqA10 ARG 54 HB2 -0.06 0.04 0.13 -0.04 1.90 1.97 2asqA10 ARG 54 HB3 -0.20 0.04 0.00 -0.04 1.80 1.60 2asqA10 ARG 54 HG2 -0.09 0.01 0.08 -0.04 1.67 1.63 2asqA10 ARG 54 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 2asqA10 ARG 54 HD2 -0.07 -0.04 0.01 -0.04 3.22 3.08 2asqA10 ARG 54 HD3 -0.09 -0.01 -0.00 -0.04 3.22 3.08 2asqA10 GLN 55 H -0.12 0.31 -0.34 -0.55 8.47 7.77 2asqA10 GLN 55 HA -0.15 0.04 0.53 -0.75 4.36 4.02 2asqA10 GLN 55 HB2 -0.07 0.02 0.15 -0.04 2.15 2.22 2asqA10 GLN 55 HB3 -0.05 -0.06 -0.09 -0.04 2.02 1.79 2asqA10 GLN 55 HG2 -0.71 0.13 -0.05 -0.04 2.40 1.72 2asqA10 GLN 55 HG3 -0.08 -0.11 -0.11 -0.04 2.39 2.05 2asqA10 GLN 55 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2asqA10 GLN 55 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.55 2asqA10 GLY 56 H -0.03 0.41 -0.18 -0.55 8.43 8.08 2asqA10 GLY 56 HA2 -0.01 0.04 0.25 -0.51 4.01 3.78 2asqA10 GLY 56 HA3 -0.02 0.11 0.72 -0.51 4.01 4.32 2asqA10 VAL 57 H 0.01 0.50 0.16 -0.55 8.24 8.37 2asqA10 VAL 57 HA 0.01 0.22 0.86 -0.75 4.13 4.47 2asqA10 VAL 57 HB 0.03 0.04 -0.01 -0.04 2.12 2.13 2asqA10 VAL 57 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 2asqA10 VAL 57 HG23 0.05 -0.04 -0.09 -0.04 0.95 0.83 2asqA10 PRO 58 HA 0.03 0.03 0.42 -0.51 4.44 4.41 2asqA10 PRO 58 HB2 0.03 0.13 -0.02 -0.04 2.28 2.38 2asqA10 PRO 58 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2asqA10 PRO 58 HG2 0.03 0.00 0.03 -0.04 2.03 2.04 2asqA10 PRO 58 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 2asqA10 PRO 58 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2asqA10 PRO 58 HD3 0.02 0.18 0.15 -0.04 3.65 3.95 2asqA10 MET 59 H 0.04 0.11 0.15 -0.55 8.47 8.23 2asqA10 MET 59 HA 0.08 0.04 0.47 -0.75 4.52 4.36 2asqA10 MET 59 HB2 0.04 0.04 0.14 -0.04 2.15 2.34 2asqA10 MET 59 HB3 0.03 0.04 0.11 -0.04 2.03 2.17 2asqA10 MET 59 HG2 0.03 0.00 0.02 -0.04 2.63 2.65 2asqA10 MET 59 HG3 0.04 0.04 -0.11 -0.04 2.56 2.49 2asqA10 MET 59 HE3 0.04 0.00 0.03 -0.04 2.10 2.13 2asqA10 ASN 60 H 0.09 0.14 0.19 -0.55 8.53 8.40 2asqA10 ASN 60 HA 0.07 0.06 0.35 -0.75 4.76 4.48 2asqA10 ASN 60 HB2 0.03 0.35 -0.08 -0.04 2.88 3.14 2asqA10 ASN 60 HB3 0.03 -0.06 0.19 -0.04 2.79 2.91 2asqA10 ASN 60 HD21 0.03 -0.00 0.06 -0.04 7.03 7.08 2asqA10 ASN 60 HD22 0.02 -0.03 0.03 -0.04 7.74 7.71 2asqA10 SER 61 H 0.06 0.27 -0.31 -0.55 8.46 7.93 2asqA10 SER 61 HA 0.03 -0.01 0.57 -0.75 4.49 4.33 2asqA10 SER 61 HB2 0.03 -0.02 -0.13 -0.04 3.95 3.78 2asqA10 SER 61 HB3 0.03 0.10 -0.20 -0.04 3.93 3.82 2asqA10 LEU 62 H 0.07 0.03 -0.05 -0.55 8.37 7.88 2asqA10 LEU 62 HA -0.00 0.20 1.00 -0.75 4.35 4.79 2asqA10 LEU 62 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 2asqA10 LEU 62 HB3 -0.18 0.03 -0.11 -0.04 1.64 1.34 2asqA10 LEU 62 HG 0.05 -0.04 -0.32 -0.04 1.64 1.28 2asqA10 LEU 62 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 2asqA10 LEU 62 HD23 -0.01 0.04 -0.25 -0.04 0.89 0.63 2asqA10 ARG 63 H -0.04 0.90 0.30 -0.55 8.46 9.07 2asqA10 ARG 63 HA 0.10 0.15 0.99 -0.75 4.34 4.82 2asqA10 ARG 63 HB2 0.07 0.03 -0.03 -0.04 1.90 1.92 2asqA10 ARG 63 HB3 0.05 -0.01 -0.11 -0.04 1.80 1.68 2asqA10 ARG 63 HG2 0.06 0.12 -0.08 -0.04 1.67 1.73 2asqA10 ARG 63 HG3 0.09 -0.06 -0.08 -0.04 1.67 1.59 2asqA10 ARG 63 HD2 0.03 0.01 -0.12 -0.04 3.22 3.11 2asqA10 ARG 63 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.07 2asqA10 PHE 64 H 0.30 0.17 0.17 -0.55 8.34 8.43 2asqA10 PHE 64 HA 0.04 0.39 1.07 -0.75 4.62 5.36 2asqA10 PHE 64 HB2 0.01 -0.06 0.14 -0.04 3.15 3.20 2asqA10 PHE 64 HB3 0.02 0.06 -0.03 -0.04 3.06 3.07 2asqA10 PHE 64 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 2asqA10 PHE 64 HE2 -0.22 0.01 -0.10 -0.04 7.38 7.03 2asqA10 PHE 64 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2asqA10 LEU 65 H 0.17 0.73 0.29 -0.55 8.37 9.01 2asqA10 LEU 65 HA 0.17 0.30 0.97 -0.75 4.35 5.03 2asqA10 LEU 65 HB2 0.17 -0.10 0.02 -0.04 1.64 1.69 2asqA10 LEU 65 HB3 0.11 -0.00 -0.19 -0.04 1.64 1.52 2asqA10 LEU 65 HG 0.20 0.01 -0.33 -0.04 1.64 1.47 2asqA10 LEU 65 HD13 0.06 0.01 -0.13 -0.04 0.93 0.82 2asqA10 LEU 65 HD23 0.08 0.05 -0.37 -0.04 0.89 0.60 2asqA10 PHE 66 H 0.22 1.03 0.16 -0.55 8.34 9.20 2asqA10 PHE 66 HA 0.06 0.14 0.88 -0.75 4.62 4.94 2asqA10 PHE 66 HB2 0.06 -0.00 -0.17 -0.04 3.15 3.00 2asqA10 PHE 66 HB3 0.06 -0.01 0.00 -0.04 3.06 3.08 2asqA10 PHE 66 HD2 0.03 0.03 -0.06 -0.04 7.28 7.23 2asqA10 PHE 66 HE2 0.00 -0.00 -0.19 -0.04 7.38 7.15 2asqA10 PHE 66 HZ -0.00 0.12 -0.22 -0.04 7.32 7.18 2asqA10 GLU 67 H -0.26 0.22 0.10 -0.55 8.60 8.11 2asqA10 GLU 67 HA -0.18 0.06 0.33 -0.75 4.29 3.75 2asqA10 GLU 67 HB2 -0.10 0.20 -0.08 -0.04 2.09 2.06 2asqA10 GLU 67 HB3 -0.09 0.01 0.27 -0.04 1.99 2.13 2asqA10 GLU 67 HG2 -0.33 -0.01 0.07 -0.04 2.34 2.03 2asqA10 GLU 67 HG3 -0.99 -0.02 -0.12 -0.04 2.34 1.17 2asqA10 GLY 68 H -0.00 0.03 -0.31 -0.55 8.43 7.60 2asqA10 GLY 68 HA2 0.01 -0.01 0.26 -0.51 4.01 3.77 2asqA10 GLY 68 HA3 0.00 0.20 0.61 -0.51 4.01 4.30 2asqA10 GLN 69 H 0.07 0.32 -0.71 -0.55 8.47 7.60 2asqA10 GLN 69 HA 0.06 0.12 0.61 -0.75 4.36 4.39 2asqA10 GLN 69 HB2 0.15 0.08 -0.02 -0.04 2.15 2.31 2asqA10 GLN 69 HB3 0.10 -0.04 0.10 -0.04 2.02 2.14 2asqA10 GLN 69 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.36 2asqA10 GLN 69 HG3 0.06 0.13 -0.01 -0.04 2.39 2.53 2asqA10 GLN 69 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 2asqA10 GLN 69 HE22 0.05 -0.03 0.02 -0.04 7.69 7.69 2asqA10 ARG 70 H 0.07 0.12 0.15 -0.55 8.46 8.25 2asqA10 ARG 70 HA 0.12 0.28 0.93 -0.75 4.34 4.92 2asqA10 ARG 70 HB2 0.07 0.04 -0.01 -0.04 1.90 1.96 2asqA10 ARG 70 HB3 0.06 0.00 -0.03 -0.04 1.80 1.80 2asqA10 ARG 70 HG2 0.04 -0.02 0.10 -0.04 1.67 1.75 2asqA10 ARG 70 HG3 0.03 -0.04 -0.02 -0.04 1.67 1.60 2asqA10 ARG 70 HD2 0.03 0.01 -0.03 -0.04 3.22 3.19 2asqA10 ARG 70 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.18 2asqA10 ILE 71 H 0.14 0.76 0.28 -0.55 8.25 8.88 2asqA10 ILE 71 HA 0.06 0.03 0.53 -0.75 4.18 4.04 2asqA10 ILE 71 HB 0.09 -0.03 0.10 -0.04 1.89 2.00 2asqA10 ILE 71 HG12 0.17 0.02 -0.24 -0.04 1.49 1.39 2asqA10 ILE 71 HG13 0.02 0.00 -0.16 -0.04 1.21 1.02 2asqA10 ILE 71 HG23 -0.07 -0.00 -0.25 -0.04 0.93 0.57 2asqA10 ILE 71 HD13 -0.03 0.01 -0.15 -0.04 0.88 0.66 2asqA10 ALA 72 H -0.43 0.14 0.19 -0.55 8.40 7.75 2asqA10 ALA 72 HA -0.15 0.19 0.69 -0.75 4.34 4.31 2asqA10 ALA 72 HB3 -0.66 0.02 0.08 -0.04 1.41 0.80 2asqA10 ASP 73 H -0.08 0.22 0.17 -0.55 8.40 8.16 2asqA10 ASP 73 HA -0.03 0.09 0.33 -0.75 4.63 4.26 2asqA10 ASP 73 HB2 -0.03 0.03 0.12 -0.04 2.71 2.78 2asqA10 ASP 73 HB3 -0.03 0.01 0.10 -0.04 2.70 2.73 2asqA10 ASN 74 H -0.04 0.04 -0.27 -0.55 8.53 7.71 2asqA10 ASN 74 HA 0.10 0.18 0.68 -0.75 4.76 4.98 2asqA10 ASN 74 HB2 0.09 0.05 0.15 -0.04 2.88 3.13 2asqA10 ASN 74 HB3 0.02 -0.00 0.04 -0.04 2.79 2.81 2asqA10 ASN 74 HD21 0.15 0.02 -0.03 -0.04 7.03 7.13 2asqA10 ASN 74 HD22 0.20 0.02 -0.08 -0.04 7.74 7.84 2asqA10 HIS 75 H 0.11 0.26 -0.54 -0.55 8.41 7.70 2asqA10 HIS 75 HA -0.01 0.15 0.72 -0.75 4.63 4.73 2asqA10 HIS 75 HB2 -0.04 0.19 0.09 -0.04 3.26 3.46 2asqA10 HIS 75 HB3 -0.08 0.09 0.01 -0.04 3.20 3.18 2asqA10 HIS 75 HD2 0.01 0.01 -0.37 -0.04 6.97 6.58 2asqA10 HIS 75 HE1 0.02 0.09 0.03 -0.04 7.75 7.85 2asqA10 THR 76 H -0.10 0.16 0.19 -0.55 8.28 7.98 2asqA10 THR 76 HA -0.21 0.16 0.96 -0.75 4.39 4.54 2asqA10 THR 76 HB -0.23 -0.04 0.09 -0.04 4.32 4.10 2asqA10 THR 76 HG23 -0.69 0.04 -0.13 -0.04 1.22 0.40 2asqA10 PRO 77 HA -0.19 0.11 0.42 -0.51 4.44 4.27 2asqA10 PRO 77 HB2 -0.11 0.04 -0.07 -0.04 2.28 2.10 2asqA10 PRO 77 HB3 -0.13 0.05 0.04 -0.04 2.02 1.93 2asqA10 PRO 77 HG2 -0.11 0.01 0.04 -0.04 2.03 1.93 2asqA10 PRO 77 HG3 -0.14 0.03 -0.01 -0.04 2.03 1.87 2asqA10 PRO 77 HD2 -0.16 0.08 0.12 -0.04 3.68 3.69 2asqA10 PRO 77 HD3 -0.17 0.14 0.22 -0.04 3.65 3.80 2asqA10 LYS 78 H -0.13 -0.01 -0.33 -0.55 8.42 7.40 2asqA10 LYS 78 HA -0.07 0.14 0.50 -0.75 4.32 4.14 2asqA10 LYS 78 HB2 -0.09 0.02 0.04 -0.04 1.87 1.80 2asqA10 LYS 78 HB3 -0.10 -0.08 0.04 -0.04 1.79 1.61 2asqA10 LYS 78 HG2 -0.06 0.00 -0.03 -0.04 1.46 1.33 2asqA10 LYS 78 HG3 -0.06 -0.00 -0.22 -0.04 1.46 1.13 2asqA10 LYS 78 HD2 -0.04 -0.00 -0.00 -0.04 1.69 1.61 2asqA10 LYS 78 HD3 -0.05 0.05 0.11 -0.04 1.68 1.74 2asqA10 LYS 78 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2asqA10 LYS 78 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.90 2asqA10 GLU 79 H -0.12 -0.02 -0.19 -0.55 8.60 7.72 2asqA10 GLU 79 HA -0.07 0.17 0.54 -0.75 4.29 4.18 2asqA10 GLU 79 HB2 -0.13 -0.03 0.15 -0.04 2.09 2.04 2asqA10 GLU 79 HB3 -0.11 0.01 0.08 -0.04 1.99 1.93 2asqA10 GLU 79 HG2 -0.16 0.04 0.16 -0.04 2.34 2.33 2asqA10 GLU 79 HG3 -0.23 0.08 -0.14 -0.04 2.34 2.01 2asqA10 LEU 80 H -0.07 0.13 0.08 -0.55 8.37 7.97 2asqA10 LEU 80 HA 0.02 0.02 0.37 -0.75 4.35 4.00 2asqA10 LEU 80 HB2 -0.15 0.27 0.08 -0.04 1.64 1.80 2asqA10 LEU 80 HB3 0.16 0.03 -0.05 -0.04 1.64 1.74 2asqA10 LEU 80 HG -0.20 -0.14 -0.25 -0.04 1.64 1.01 2asqA10 LEU 80 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.71 2asqA10 LEU 80 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2asqA10 GLY 81 H -0.02 0.59 -0.77 -0.55 8.43 7.69 2asqA10 GLY 81 HA2 0.03 0.06 0.17 -0.51 4.01 3.77 2asqA10 GLY 81 HA3 0.09 0.16 0.85 -0.51 4.01 4.59 2asqA10 MET 82 H -0.02 0.32 0.08 -0.55 8.47 8.29 2asqA10 MET 82 HA 0.30 0.05 0.72 -0.75 4.52 4.84 2asqA10 MET 82 HB2 -0.40 -0.03 0.05 -0.04 2.15 1.73 2asqA10 MET 82 HB3 -0.13 0.18 0.25 -0.04 2.03 2.29 2asqA10 MET 82 HG2 -0.03 0.07 -0.22 -0.04 2.63 2.40 2asqA10 MET 82 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.48 2asqA10 MET 82 HE3 -0.56 0.01 -0.11 -0.04 2.10 1.40 2asqA10 GLU 83 H 0.13 0.13 0.15 -0.55 8.60 8.47 2asqA10 GLU 83 HA 0.02 0.18 0.75 -0.75 4.29 4.49 2asqA10 GLU 83 HB2 0.05 0.04 0.03 -0.04 2.09 2.17 2asqA10 GLU 83 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 2asqA10 GLU 83 HG2 0.02 0.01 -0.14 -0.04 2.34 2.20 2asqA10 GLU 83 HG3 0.05 0.09 -0.16 -0.04 2.34 2.29 2asqA10 GLU 84 H 0.01 0.12 0.13 -0.55 8.60 8.31 2asqA10 GLU 84 HA 0.00 0.02 0.60 -0.75 4.29 4.16 2asqA10 GLU 84 HB2 -0.00 0.01 0.12 -0.04 2.09 2.17 2asqA10 GLU 84 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 2asqA10 GLU 84 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2asqA10 GLU 84 HG3 0.01 0.08 -0.13 -0.04 2.34 2.25 2asqA10 GLU 85 H -0.01 0.12 0.30 -0.55 8.60 8.46 2asqA10 GLU 85 HA -0.03 0.17 0.45 -0.75 4.29 4.12 2asqA10 GLU 85 HB2 0.03 0.19 0.08 -0.04 2.09 2.34 2asqA10 GLU 85 HB3 0.05 -0.02 0.22 -0.04 1.99 2.20 2asqA10 GLU 85 HG2 0.02 -0.11 -0.12 -0.04 2.34 2.08 2asqA10 GLU 85 HG3 0.04 0.00 -0.03 -0.04 2.34 2.32 2asqA10 ASP 86 H 0.03 0.10 -0.03 -0.55 8.40 7.94 2asqA10 ASP 86 HA 0.06 0.17 0.59 -0.75 4.63 4.70 2asqA10 ASP 86 HB2 0.11 0.38 0.03 -0.04 2.71 3.18 2asqA10 ASP 86 HB3 0.20 -0.04 -0.06 -0.04 2.70 2.77 2asqA10 VAL 87 H 0.07 0.16 0.20 -0.55 8.24 8.11 2asqA10 VAL 87 HA 0.08 0.29 1.09 -0.75 4.13 4.84 2asqA10 VAL 87 HB -0.01 -0.07 0.10 -0.04 2.12 2.10 2asqA10 VAL 87 HG13 0.04 0.01 -0.05 -0.04 0.97 0.94 2asqA10 VAL 87 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 2asqA10 ILE 88 H 0.11 0.87 0.33 -0.55 8.25 9.01 2asqA10 ILE 88 HA 0.20 0.20 0.92 -0.75 4.18 4.75 2asqA10 ILE 88 HB 0.25 -0.01 -0.17 -0.04 1.89 1.92 2asqA10 ILE 88 HG12 0.36 0.00 -0.23 -0.04 1.49 1.58 2asqA10 ILE 88 HG13 0.27 0.18 -0.02 -0.04 1.21 1.60 2asqA10 ILE 88 HG23 0.13 -0.03 -0.19 -0.04 0.93 0.79 2asqA10 ILE 88 HD13 0.05 -0.03 -0.16 -0.04 0.88 0.70 2asqA10 GLU 89 H 0.14 0.59 0.36 -0.55 8.60 9.14 2asqA10 GLU 89 HA -0.04 0.25 1.04 -0.75 4.29 4.78 2asqA10 GLU 89 HB2 0.18 -0.09 0.10 -0.04 2.09 2.24 2asqA10 GLU 89 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 2asqA10 GLU 89 HG2 0.04 0.06 -0.03 -0.04 2.34 2.37 2asqA10 GLU 89 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.26 2asqA10 VAL 90 H -0.39 0.56 0.35 -0.55 8.24 8.22 2asqA10 VAL 90 HA -0.46 0.27 0.94 -0.75 4.13 4.13 2asqA10 VAL 90 HB -0.91 0.03 -0.18 -0.04 2.12 1.01 2asqA10 VAL 90 HG13 -0.25 0.01 -0.07 -0.04 0.97 0.62 2asqA10 VAL 90 HG23 -0.65 -0.02 -0.23 -0.04 0.95 0.01 2asqA10 TYR 91 H -0.11 0.68 0.31 -0.55 8.29 8.62 2asqA10 TYR 91 HA -0.07 0.12 0.91 -0.75 4.56 4.77 2asqA10 TYR 91 HB2 -0.05 0.01 0.01 -0.04 3.06 2.99 2asqA10 TYR 91 HB3 -0.04 0.06 0.07 -0.04 2.98 3.03 2asqA10 TYR 91 HD2 -0.03 -0.00 -0.08 -0.04 7.15 7.00 2asqA10 TYR 91 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2asqA10 GLN 92 H 0.10 0.13 0.16 -0.55 8.47 8.31 2asqA10 GLN 92 HA 0.02 0.13 0.70 -0.75 4.36 4.46 2asqA10 GLN 92 HB2 0.02 -0.03 0.10 -0.04 2.15 2.19 2asqA10 GLN 92 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 2asqA10 GLN 92 HG2 0.02 0.20 -0.05 -0.04 2.40 2.53 2asqA10 GLN 92 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 2asqA10 GLN 92 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2asqA10 GLN 92 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2asqA10 GLU 93 H 0.02 0.77 0.35 -0.55 8.60 9.20 2asqA10 GLU 93 HA 0.02 0.08 0.56 -0.75 4.29 4.20 2asqA10 GLU 93 HB2 0.02 0.05 0.08 -0.04 2.09 2.21 2asqA10 GLU 93 HB3 0.02 -0.14 0.05 -0.04 1.99 1.89 2asqA10 GLU 93 HG2 0.03 -0.04 -0.35 -0.04 2.34 1.94 2asqA10 GLU 93 HG3 0.03 0.16 -0.32 -0.04 2.34 2.18 2asqA10 GLN 94 H 0.01 0.17 0.18 -0.55 8.47 8.28 2asqA10 GLN 94 HA 0.01 0.14 0.36 -0.75 4.36 4.12 2asqA10 GLN 94 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 2asqA10 GLN 94 HB3 0.01 -0.03 0.07 -0.04 2.02 2.02 2asqA10 GLN 94 HG2 0.01 0.04 -0.01 -0.04 2.40 2.39 2asqA10 GLN 94 HG3 0.00 0.02 0.06 -0.04 2.39 2.44 2asqA10 GLN 94 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2asqA10 GLN 94 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2asqA10 THR 95 H 0.01 -0.03 -0.34 -0.55 8.28 7.38 2asqA10 THR 95 HA 0.01 0.15 0.43 -0.75 4.39 4.22 2asqA10 THR 95 HB 0.01 0.01 -0.02 -0.04 4.32 4.27 2asqA10 THR 95 HG23 0.01 0.01 0.01 -0.04 1.22 1.21 2asqA10 GLY 96 H 0.02 0.20 -0.34 -0.55 8.43 7.75 2asqA10 GLY 96 HA2 0.02 0.09 0.30 -0.51 4.01 3.90 2asqA10 GLY 96 HA3 0.01 0.14 0.48 -0.51 4.01 4.14 2asqA10 GLY 97 H 0.02 -0.06 -0.37 -0.55 8.43 7.48 2asqA10 GLY 97 HA2 0.03 0.09 -0.26 -0.51 4.01 3.35 2asqA10 GLY 97 HA3 0.02 0.26 0.61 -0.51 4.01 4.39