============================================================================= 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 -3.317 -7.236 4.161 -99.200 -91.000 HIS 15 0.900 5.744 3.499 6.124 -99.200 -91.000 PHE 16 1.000 3.776 -0.747 -2.906 -99.200 -91.000 HIS 23 0.900 2.992 -14.700 -9.208 -99.200 -91.000 TYR 31 0.840 5.700 3.321 -5.980 -99.200 -91.000 PHE 44 1.000 8.828 -0.592 -8.565 -99.200 -91.000 PHE 46 1.000 15.109 -7.950 -2.579 -99.200 -91.000 HIS 55 0.900 12.404 -11.594 -9.943 -99.200 -91.000 TYR 71 0.840 17.273 3.499 -8.611 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA6 TYR 21 H -0.07 0.02 0.03 -0.55 8.29 7.72 2asqA6 TYR 21 HA -0.00 -0.11 0.24 -0.75 4.56 3.93 2asqA6 TYR 21 HB2 0.02 -0.06 -0.08 -0.04 3.06 2.90 2asqA6 TYR 21 HB3 0.01 0.14 -0.19 -0.04 2.98 2.90 2asqA6 TYR 21 HD2 0.01 -0.00 -0.19 -0.04 7.15 6.92 2asqA6 TYR 21 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.75 2asqA6 ILE 22 H 0.11 0.45 0.23 -0.55 8.25 8.48 2asqA6 ILE 22 HA 0.03 0.04 0.55 -0.75 4.18 4.04 2asqA6 ILE 22 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 2asqA6 ILE 22 HG12 0.01 -0.06 0.05 -0.04 1.49 1.46 2asqA6 ILE 22 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.10 2asqA6 ILE 22 HG23 -0.00 0.02 -0.19 -0.04 0.93 0.72 2asqA6 ILE 22 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.78 2asqA6 LYS 23 H 0.03 0.11 0.25 -0.55 8.42 8.25 2asqA6 LYS 23 HA 0.07 0.30 0.93 -0.75 4.32 4.87 2asqA6 LYS 23 HB2 0.02 0.07 0.01 -0.04 1.87 1.92 2asqA6 LYS 23 HB3 -0.01 -0.07 0.20 -0.04 1.79 1.86 2asqA6 LYS 23 HG2 -0.03 0.11 -0.26 -0.04 1.46 1.24 2asqA6 LYS 23 HG3 -0.05 -0.03 -0.08 -0.04 1.46 1.27 2asqA6 LYS 23 HD2 -0.19 0.02 -0.04 -0.04 1.69 1.44 2asqA6 LYS 23 HD3 -0.11 -0.06 -0.04 -0.04 1.68 1.44 2asqA6 LYS 23 HE2 -0.23 0.04 -0.22 -0.04 2.99 2.54 2asqA6 LYS 23 HE3 -1.13 -0.01 -0.07 -0.04 2.99 1.73 2asqA6 LEU 24 H 0.11 0.75 0.38 -0.55 8.37 9.06 2asqA6 LEU 24 HA 0.05 0.10 0.96 -0.75 4.35 4.70 2asqA6 LEU 24 HB2 0.09 -0.02 0.07 -0.04 1.64 1.74 2asqA6 LEU 24 HB3 0.05 0.06 -0.03 -0.04 1.64 1.69 2asqA6 LEU 24 HG -0.01 -0.00 -0.21 -0.04 1.64 1.37 2asqA6 LEU 24 HD13 -0.16 -0.01 -0.11 -0.04 0.93 0.61 2asqA6 LEU 24 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2asqA6 LYS 25 H 0.08 0.89 0.19 -0.55 8.42 9.03 2asqA6 LYS 25 HA 0.14 0.22 0.95 -0.75 4.32 4.87 2asqA6 LYS 25 HB2 0.07 0.07 -0.09 -0.04 1.87 1.88 2asqA6 LYS 25 HB3 0.08 -0.01 -0.09 -0.04 1.79 1.73 2asqA6 LYS 25 HG2 0.07 0.01 -0.13 -0.04 1.46 1.37 2asqA6 LYS 25 HG3 0.02 -0.10 -0.26 -0.04 1.46 1.08 2asqA6 LYS 25 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.57 2asqA6 LYS 25 HD3 0.03 0.20 -0.08 -0.04 1.68 1.79 2asqA6 LYS 25 HE2 0.05 -0.02 -0.10 -0.04 2.99 2.88 2asqA6 LYS 25 HE3 0.07 -0.01 -0.08 -0.04 2.99 2.92 2asqA6 VAL 26 H 0.13 0.81 0.28 -0.55 8.24 8.91 2asqA6 VAL 26 HA 0.08 0.22 0.78 -0.75 4.13 4.45 2asqA6 VAL 26 HB 0.05 -0.09 0.17 -0.04 2.12 2.21 2asqA6 VAL 26 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.67 2asqA6 VAL 26 HG23 0.14 0.01 -0.13 -0.04 0.95 0.93 2asqA6 ILE 27 H 0.03 0.63 0.24 -0.55 8.25 8.60 2asqA6 ILE 27 HA 0.01 0.37 1.02 -0.75 4.18 4.83 2asqA6 ILE 27 HB 0.01 -0.09 0.04 -0.04 1.89 1.81 2asqA6 ILE 27 HG12 0.05 0.05 -0.37 -0.04 1.49 1.17 2asqA6 ILE 27 HG13 0.03 -0.03 -0.11 -0.04 1.21 1.06 2asqA6 ILE 27 HG23 0.00 0.01 -0.16 -0.04 0.93 0.75 2asqA6 ILE 27 HD13 0.04 0.05 -0.19 -0.04 0.88 0.74 2asqA6 GLY 28 H -0.02 0.66 0.23 -0.55 8.43 8.75 2asqA6 GLY 28 HA2 -0.19 0.17 0.78 -0.51 4.01 4.26 2asqA6 GLY 28 HA3 -0.06 0.00 0.39 -0.51 4.01 3.83 2asqA6 GLN 29 H -0.16 0.26 0.25 -0.55 8.47 8.27 2asqA6 GLN 29 HA 0.01 0.13 0.45 -0.75 4.36 4.20 2asqA6 GLN 29 HB2 0.07 0.06 0.20 -0.04 2.15 2.44 2asqA6 GLN 29 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2asqA6 GLN 29 HG2 0.12 0.01 0.04 -0.04 2.40 2.52 2asqA6 GLN 29 HG3 0.07 0.02 -0.04 -0.04 2.39 2.39 2asqA6 GLN 29 HE21 0.08 -0.00 0.22 -0.04 6.97 7.22 2asqA6 GLN 29 HE22 0.12 0.00 0.06 -0.04 7.69 7.83 2asqA6 ASP 30 H -0.02 0.02 -0.25 -0.55 8.40 7.60 2asqA6 ASP 30 HA 0.01 0.20 0.55 -0.75 4.63 4.64 2asqA6 ASP 30 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 2asqA6 ASP 30 HB3 0.00 0.02 0.05 -0.04 2.70 2.73 2asqA6 SER 31 H -0.00 0.32 -0.87 -0.55 8.46 7.37 2asqA6 SER 31 HA 0.01 0.08 0.19 -0.75 4.49 4.01 2asqA6 SER 31 HB2 0.01 0.19 -0.06 -0.04 3.95 4.04 2asqA6 SER 31 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 2asqA6 SER 32 H -0.01 -0.05 -0.35 -0.55 8.46 7.51 2asqA6 SER 32 HA 0.00 0.18 0.65 -0.75 4.49 4.57 2asqA6 SER 32 HB2 0.02 0.04 -0.06 -0.04 3.95 3.91 2asqA6 SER 32 HB3 0.00 0.10 -0.03 -0.04 3.93 3.96 2asqA6 GLU 33 H 0.00 0.23 0.16 -0.55 8.60 8.44 2asqA6 GLU 33 HA 0.04 0.43 0.98 -0.75 4.29 4.99 2asqA6 GLU 33 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 2asqA6 GLU 33 HB3 0.07 -0.00 -0.01 -0.04 1.99 2.01 2asqA6 GLU 33 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.16 2asqA6 GLU 33 HG3 0.02 0.10 0.01 -0.04 2.34 2.43 2asqA6 ILE 34 H 0.06 0.71 0.30 -0.55 8.25 8.78 2asqA6 ILE 34 HA -0.07 0.17 0.98 -0.75 4.18 4.50 2asqA6 ILE 34 HB 0.07 -0.05 -0.00 -0.04 1.89 1.87 2asqA6 ILE 34 HG12 0.05 0.02 -0.34 -0.04 1.49 1.18 2asqA6 ILE 34 HG13 0.13 0.00 -0.11 -0.04 1.21 1.18 2asqA6 ILE 34 HG23 -0.04 0.05 0.02 -0.04 0.93 0.92 2asqA6 ILE 34 HD13 -0.02 0.05 -0.20 -0.04 0.88 0.66 2asqA6 HIS 35 H -0.07 0.14 0.17 -0.55 8.41 8.12 2asqA6 HIS 35 HA 0.06 0.26 0.84 -0.75 4.63 5.03 2asqA6 HIS 35 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 2asqA6 HIS 35 HB3 0.04 -0.02 0.01 -0.04 3.20 3.19 2asqA6 HIS 35 HD2 0.03 0.02 -0.38 -0.04 6.97 6.59 2asqA6 HIS 35 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 2asqA6 PHE 36 H 0.23 0.48 0.26 -0.55 8.34 8.75 2asqA6 PHE 36 HA 0.07 0.18 0.89 -0.75 4.62 5.00 2asqA6 PHE 36 HB2 0.03 0.06 -0.12 -0.04 3.15 3.08 2asqA6 PHE 36 HB3 0.01 -0.10 0.10 -0.04 3.06 3.03 2asqA6 PHE 36 HD2 -0.03 0.00 -0.11 -0.04 7.28 7.10 2asqA6 PHE 36 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.22 2asqA6 PHE 36 HZ 0.18 -0.01 -0.06 -0.04 7.32 7.38 2asqA6 LYS 37 H 0.23 0.20 0.03 -0.55 8.42 8.32 2asqA6 LYS 37 HA 0.11 0.35 0.84 -0.75 4.32 4.86 2asqA6 LYS 37 HB2 0.05 -0.03 0.10 -0.04 1.87 1.95 2asqA6 LYS 37 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 2asqA6 LYS 37 HG2 0.12 0.10 -0.29 -0.04 1.46 1.36 2asqA6 LYS 37 HG3 0.08 -0.07 -0.14 -0.04 1.46 1.29 2asqA6 LYS 37 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.62 2asqA6 LYS 37 HD3 0.10 0.04 -0.06 -0.04 1.68 1.71 2asqA6 LYS 37 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 2asqA6 LYS 37 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 2asqA6 VAL 38 H 0.07 0.84 0.31 -0.55 8.24 8.91 2asqA6 VAL 38 HA 0.01 0.18 0.85 -0.75 4.13 4.42 2asqA6 VAL 38 HB -0.08 -0.05 0.07 -0.04 2.12 2.02 2asqA6 VAL 38 HG13 -0.27 0.01 -0.23 -0.04 0.97 0.44 2asqA6 VAL 38 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 2asqA6 LYS 39 H 0.05 0.19 0.17 -0.55 8.42 8.28 2asqA6 LYS 39 HA 0.12 0.13 0.99 -0.75 4.32 4.80 2asqA6 LYS 39 HB2 0.08 0.06 -0.04 -0.04 1.87 1.92 2asqA6 LYS 39 HB3 0.40 0.08 -0.05 -0.04 1.79 2.19 2asqA6 LYS 39 HG2 0.09 0.02 0.09 -0.04 1.46 1.62 2asqA6 LYS 39 HG3 0.04 -0.16 0.08 -0.04 1.46 1.38 2asqA6 LYS 39 HD2 0.08 0.04 -0.06 -0.04 1.69 1.71 2asqA6 LYS 39 HD3 0.15 0.06 -0.02 -0.04 1.68 1.83 2asqA6 LYS 39 HE2 0.01 -0.14 0.03 -0.04 2.99 2.85 2asqA6 LYS 39 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 2asqA6 MET 40 H -0.01 0.17 0.09 -0.55 8.47 8.18 2asqA6 MET 40 HA -0.01 0.09 0.51 -0.75 4.52 4.36 2asqA6 MET 40 HB2 -0.02 0.00 0.09 -0.04 2.15 2.18 2asqA6 MET 40 HB3 -0.03 0.02 0.22 -0.04 2.03 2.20 2asqA6 MET 40 HG2 -0.02 0.03 -0.00 -0.04 2.63 2.60 2asqA6 MET 40 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.43 2asqA6 MET 40 HE3 -0.03 0.03 -0.11 -0.04 2.10 1.94 2asqA6 THR 41 H 0.00 0.41 0.26 -0.55 8.28 8.40 2asqA6 THR 41 HA 0.00 0.09 0.48 -0.75 4.39 4.21 2asqA6 THR 41 HB -0.01 -0.06 -0.02 -0.04 4.32 4.19 2asqA6 THR 41 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 2asqA6 THR 42 H -0.01 0.17 0.20 -0.55 8.28 8.08 2asqA6 THR 42 HA -0.13 0.09 0.63 -0.75 4.39 4.23 2asqA6 THR 42 HB -0.04 0.04 0.12 -0.04 4.32 4.40 2asqA6 THR 42 HG23 -0.08 -0.00 0.12 -0.04 1.22 1.21 2asqA6 HIS 43 H -0.22 0.09 0.24 -0.55 8.41 7.97 2asqA6 HIS 43 HA -0.04 0.10 0.61 -0.75 4.63 4.54 2asqA6 HIS 43 HB2 -0.02 -0.12 0.15 -0.04 3.26 3.23 2asqA6 HIS 43 HB3 -0.02 0.28 0.08 -0.04 3.20 3.50 2asqA6 HIS 43 HD2 -0.00 0.00 0.07 -0.04 6.97 7.00 2asqA6 HIS 43 HE1 -0.01 0.03 0.03 -0.04 7.75 7.76 2asqA6 LEU 44 H 0.04 0.99 0.32 -0.55 8.37 9.18 2asqA6 LEU 44 HA -0.11 0.05 0.40 -0.75 4.35 3.94 2asqA6 LEU 44 HB2 -0.01 0.15 -0.06 -0.04 1.64 1.67 2asqA6 LEU 44 HB3 -0.12 -0.04 0.03 -0.04 1.64 1.47 2asqA6 LEU 44 HG -0.09 -0.07 -0.30 -0.04 1.64 1.14 2asqA6 LEU 44 HD13 -0.13 -0.00 -0.25 -0.04 0.93 0.51 2asqA6 LEU 44 HD23 -0.19 0.01 -0.11 -0.04 0.89 0.55 2asqA6 LYS 45 H 0.06 0.06 -0.79 -0.55 8.42 7.20 2asqA6 LYS 45 HA 0.00 0.06 0.48 -0.75 4.32 4.11 2asqA6 LYS 45 HB2 0.07 0.43 0.22 -0.04 1.87 2.54 2asqA6 LYS 45 HB3 0.03 -0.09 0.10 -0.04 1.79 1.78 2asqA6 LYS 45 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2asqA6 LYS 45 HG3 0.01 -0.06 -0.20 -0.04 1.46 1.17 2asqA6 LYS 45 HD2 0.02 -0.07 0.11 -0.04 1.69 1.72 2asqA6 LYS 45 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 2asqA6 LYS 45 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 2asqA6 LYS 45 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2asqA6 LYS 46 H -0.03 0.32 -0.14 -0.55 8.42 8.01 2asqA6 LYS 46 HA -0.01 0.06 0.39 -0.75 4.32 4.00 2asqA6 LYS 46 HB2 -0.04 0.01 0.12 -0.04 1.87 1.91 2asqA6 LYS 46 HB3 -0.07 0.06 -0.01 -0.04 1.79 1.74 2asqA6 LYS 46 HG2 -0.02 0.04 0.01 -0.04 1.46 1.44 2asqA6 LYS 46 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 2asqA6 LYS 46 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 2asqA6 LYS 46 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 2asqA6 LYS 46 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2asqA6 LYS 46 HE3 -0.01 0.02 0.01 -0.04 2.99 2.98 2asqA6 LEU 47 H -0.14 0.12 -0.41 -0.55 8.37 7.39 2asqA6 LEU 47 HA -0.39 0.05 0.25 -0.75 4.35 3.49 2asqA6 LEU 47 HB2 -0.31 -0.06 0.06 -0.04 1.64 1.30 2asqA6 LEU 47 HB3 -0.38 0.17 0.03 -0.04 1.64 1.41 2asqA6 LEU 47 HG -0.46 -0.00 -0.08 -0.04 1.64 1.06 2asqA6 LEU 47 HD13 -0.68 -0.00 -0.18 -0.04 0.93 0.03 2asqA6 LEU 47 HD23 -1.19 -0.00 -0.07 -0.04 0.89 -0.42 2asqA6 LYS 48 H -0.16 0.40 -0.32 -0.55 8.42 7.79 2asqA6 LYS 48 HA -0.20 0.06 0.36 -0.75 4.32 3.79 2asqA6 LYS 48 HB2 0.04 0.06 0.18 -0.04 1.87 2.11 2asqA6 LYS 48 HB3 0.22 -0.04 0.04 -0.04 1.79 1.96 2asqA6 LYS 48 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.32 2asqA6 LYS 48 HG3 -0.15 0.26 0.06 -0.04 1.46 1.59 2asqA6 LYS 48 HD2 0.01 0.09 -0.28 -0.04 1.69 1.47 2asqA6 LYS 48 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 2asqA6 LYS 48 HE2 0.15 -0.06 0.03 -0.04 2.99 3.06 2asqA6 LYS 48 HE3 0.24 -0.06 0.06 -0.04 2.99 3.19 2asqA6 GLU 49 H 0.04 0.50 0.03 -0.55 8.60 8.62 2asqA6 GLU 49 HA 0.11 0.01 0.42 -0.75 4.29 4.07 2asqA6 GLU 49 HB2 0.05 0.01 0.05 -0.04 2.09 2.15 2asqA6 GLU 49 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 2asqA6 GLU 49 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2asqA6 GLU 49 HG3 0.03 -0.00 0.25 -0.04 2.34 2.57 2asqA6 SER 50 H 0.08 0.66 -0.04 -0.55 8.46 8.62 2asqA6 SER 50 HA 0.08 0.03 0.38 -0.75 4.49 4.22 2asqA6 SER 50 HB2 0.17 0.10 0.03 -0.04 3.95 4.20 2asqA6 SER 50 HB3 0.14 -0.02 0.01 -0.04 3.93 4.02 2asqA6 TYR 51 H 0.33 0.36 -0.37 -0.55 8.29 8.05 2asqA6 TYR 51 HA 0.14 0.05 0.42 -0.75 4.56 4.42 2asqA6 TYR 51 HB2 0.47 0.14 0.12 -0.04 3.06 3.75 2asqA6 TYR 51 HB3 0.44 0.06 0.08 -0.04 2.98 3.52 2asqA6 TYR 51 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.98 2asqA6 TYR 51 HE2 -0.08 -0.01 -0.10 -0.04 6.85 6.62 2asqA6 CYS 52 H 0.28 0.42 -0.17 -0.55 8.50 8.49 2asqA6 CYS 52 HA 0.09 -0.01 0.34 -0.75 4.58 4.24 2asqA6 CYS 52 HB2 0.12 0.06 0.09 -0.04 2.97 3.20 2asqA6 CYS 52 HB3 0.08 0.20 -0.18 -0.04 2.97 3.03 2asqA6 GLN 53 H 0.07 0.42 -0.30 -0.55 8.47 8.11 2asqA6 GLN 53 HA 0.01 0.05 0.39 -0.75 4.36 4.06 2asqA6 GLN 53 HB2 0.03 0.17 0.18 -0.04 2.15 2.49 2asqA6 GLN 53 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 2asqA6 GLN 53 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 2asqA6 GLN 53 HG3 0.04 0.15 0.06 -0.04 2.39 2.61 2asqA6 GLN 53 HE21 0.04 -0.01 -0.14 -0.04 6.97 6.81 2asqA6 GLN 53 HE22 0.03 -0.06 -0.11 -0.04 7.69 7.51 2asqA6 ARG 54 H -0.05 0.39 -0.21 -0.55 8.46 8.04 2asqA6 ARG 54 HA -0.08 0.05 0.48 -0.75 4.34 4.04 2asqA6 ARG 54 HB2 -0.11 0.06 0.15 -0.04 1.90 1.97 2asqA6 ARG 54 HB3 -0.28 0.03 0.02 -0.04 1.80 1.53 2asqA6 ARG 54 HG2 -0.12 0.00 0.08 -0.04 1.67 1.59 2asqA6 ARG 54 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 2asqA6 ARG 54 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.06 2asqA6 ARG 54 HD3 -0.16 0.00 0.01 -0.04 3.22 3.03 2asqA6 GLN 55 H -0.16 0.38 -0.26 -0.55 8.47 7.88 2asqA6 GLN 55 HA -0.16 0.03 0.47 -0.75 4.36 3.95 2asqA6 GLN 55 HB2 -0.08 0.05 0.11 -0.04 2.15 2.19 2asqA6 GLN 55 HB3 -0.07 -0.06 0.01 -0.04 2.02 1.86 2asqA6 GLN 55 HG2 -0.61 0.19 -0.10 -0.04 2.40 1.84 2asqA6 GLN 55 HG3 -0.10 -0.10 -0.08 -0.04 2.39 2.07 2asqA6 GLN 55 HE21 -0.07 -0.04 -0.03 -0.04 6.97 6.79 2asqA6 GLN 55 HE22 -0.13 -0.02 -0.04 -0.04 7.69 7.46 2asqA6 GLY 56 H -0.05 0.30 -0.43 -0.55 8.43 7.70 2asqA6 GLY 56 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 2asqA6 GLY 56 HA3 -0.03 0.06 0.55 -0.51 4.01 4.08 2asqA6 VAL 57 H -0.01 0.45 0.04 -0.55 8.24 8.17 2asqA6 VAL 57 HA 0.00 0.20 0.86 -0.75 4.13 4.44 2asqA6 VAL 57 HB 0.01 0.05 0.03 -0.04 2.12 2.17 2asqA6 VAL 57 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 2asqA6 VAL 57 HG23 0.02 -0.04 -0.11 -0.04 0.95 0.78 2asqA6 PRO 58 HA 0.02 0.04 0.44 -0.51 4.44 4.44 2asqA6 PRO 58 HB2 0.02 0.11 0.03 -0.04 2.28 2.40 2asqA6 PRO 58 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 2asqA6 PRO 58 HG2 0.02 0.09 0.05 -0.04 2.03 2.14 2asqA6 PRO 58 HG3 0.01 0.05 0.08 -0.04 2.03 2.14 2asqA6 PRO 58 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2asqA6 PRO 58 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 2asqA6 MET 59 H 0.04 0.10 0.15 -0.55 8.47 8.20 2asqA6 MET 59 HA 0.08 0.07 0.47 -0.75 4.52 4.38 2asqA6 MET 59 HB2 0.05 0.04 0.14 -0.04 2.15 2.34 2asqA6 MET 59 HB3 0.04 0.03 0.11 -0.04 2.03 2.17 2asqA6 MET 59 HG2 0.05 0.01 0.02 -0.04 2.63 2.66 2asqA6 MET 59 HG3 0.05 0.05 -0.12 -0.04 2.56 2.49 2asqA6 MET 59 HE3 0.07 0.01 0.03 -0.04 2.10 2.17 2asqA6 ASN 60 H 0.08 0.15 0.16 -0.55 8.53 8.37 2asqA6 ASN 60 HA 0.06 0.05 0.30 -0.75 4.76 4.41 2asqA6 ASN 60 HB2 0.04 -0.05 -0.36 -0.04 2.88 2.46 2asqA6 ASN 60 HB3 0.03 0.12 0.10 -0.04 2.79 2.99 2asqA6 ASN 60 HD21 0.02 -0.04 0.05 -0.04 7.03 7.03 2asqA6 ASN 60 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 2asqA6 SER 61 H 0.05 0.19 -0.48 -0.55 8.46 7.67 2asqA6 SER 61 HA 0.02 -0.03 0.35 -0.75 4.49 4.07 2asqA6 SER 61 HB2 0.02 -0.04 0.03 -0.04 3.95 3.91 2asqA6 SER 61 HB3 0.02 0.17 -0.13 -0.04 3.93 3.96 2asqA6 LEU 62 H 0.04 0.02 -0.03 -0.55 8.37 7.85 2asqA6 LEU 62 HA -0.05 0.24 1.06 -0.75 4.35 4.84 2asqA6 LEU 62 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 2asqA6 LEU 62 HB3 -0.27 0.04 -0.04 -0.04 1.64 1.33 2asqA6 LEU 62 HG 0.02 -0.04 -0.24 -0.04 1.64 1.34 2asqA6 LEU 62 HD13 0.10 0.01 -0.12 -0.04 0.93 0.87 2asqA6 LEU 62 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.66 2asqA6 ARG 63 H -0.10 0.89 0.30 -0.55 8.46 9.00 2asqA6 ARG 63 HA 0.02 0.15 0.95 -0.75 4.34 4.71 2asqA6 ARG 63 HB2 0.05 0.01 -0.06 -0.04 1.90 1.86 2asqA6 ARG 63 HB3 0.02 0.00 -0.16 -0.04 1.80 1.63 2asqA6 ARG 63 HG2 0.05 0.06 -0.25 -0.04 1.67 1.49 2asqA6 ARG 63 HG3 0.12 -0.06 -0.12 -0.04 1.67 1.57 2asqA6 ARG 63 HD2 0.03 0.01 -0.16 -0.04 3.22 3.07 2asqA6 ARG 63 HD3 0.02 -0.03 -0.14 -0.04 3.22 3.03 2asqA6 PHE 64 H 0.23 0.18 0.15 -0.55 8.34 8.35 2asqA6 PHE 64 HA 0.06 0.36 1.06 -0.75 4.62 5.34 2asqA6 PHE 64 HB2 0.03 -0.05 0.12 -0.04 3.15 3.21 2asqA6 PHE 64 HB3 0.03 0.05 -0.08 -0.04 3.06 3.02 2asqA6 PHE 64 HD2 -0.02 0.03 -0.16 -0.04 7.28 7.09 2asqA6 PHE 64 HE2 -0.20 0.02 -0.09 -0.04 7.38 7.07 2asqA6 PHE 64 HZ 0.17 0.02 -0.08 -0.04 7.32 7.39 2asqA6 LEU 65 H 0.21 0.91 0.31 -0.55 8.37 9.26 2asqA6 LEU 65 HA 0.19 0.24 0.85 -0.75 4.35 4.88 2asqA6 LEU 65 HB2 0.29 -0.01 0.02 -0.04 1.64 1.90 2asqA6 LEU 65 HB3 0.14 -0.10 -0.22 -0.04 1.64 1.43 2asqA6 LEU 65 HG 0.27 0.01 -0.32 -0.04 1.64 1.55 2asqA6 LEU 65 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 2asqA6 LEU 65 HD23 0.09 0.03 -0.42 -0.04 0.89 0.54 2asqA6 PHE 66 H 0.24 1.06 0.18 -0.55 8.34 9.27 2asqA6 PHE 66 HA 0.07 0.19 0.98 -0.75 4.62 5.10 2asqA6 PHE 66 HB2 0.07 -0.01 -0.11 -0.04 3.15 3.06 2asqA6 PHE 66 HB3 0.07 0.02 0.09 -0.04 3.06 3.19 2asqA6 PHE 66 HD2 0.02 0.04 -0.04 -0.04 7.28 7.27 2asqA6 PHE 66 HE2 -0.00 -0.00 -0.16 -0.04 7.38 7.17 2asqA6 PHE 66 HZ -0.01 0.09 -0.25 -0.04 7.32 7.11 2asqA6 GLU 67 H -0.21 0.26 0.09 -0.55 8.60 8.19 2asqA6 GLU 67 HA -0.18 0.07 0.31 -0.75 4.29 3.74 2asqA6 GLU 67 HB2 -0.24 0.20 -0.08 -0.04 2.09 1.93 2asqA6 GLU 67 HB3 -0.15 0.01 0.23 -0.04 1.99 2.04 2asqA6 GLU 67 HG2 -0.51 -0.01 0.03 -0.04 2.34 1.81 2asqA6 GLU 67 HG3 -1.02 0.02 -0.16 -0.04 2.34 1.13 2asqA6 GLY 68 H 0.02 0.02 -0.53 -0.55 8.43 7.40 2asqA6 GLY 68 HA2 0.02 -0.00 0.22 -0.51 4.01 3.73 2asqA6 GLY 68 HA3 0.00 0.23 0.73 -0.51 4.01 4.46 2asqA6 GLN 69 H 0.06 0.39 -0.48 -0.55 8.47 7.90 2asqA6 GLN 69 HA 0.07 0.10 0.66 -0.75 4.36 4.44 2asqA6 GLN 69 HB2 0.17 0.12 0.08 -0.04 2.15 2.47 2asqA6 GLN 69 HB3 0.14 0.01 0.02 -0.04 2.02 2.15 2asqA6 GLN 69 HG2 0.05 0.05 -0.07 -0.04 2.40 2.40 2asqA6 GLN 69 HG3 0.08 -0.01 0.00 -0.04 2.39 2.43 2asqA6 GLN 69 HE21 0.03 -0.02 -0.32 -0.04 6.97 6.61 2asqA6 GLN 69 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.60 2asqA6 ARG 70 H 0.07 0.12 0.15 -0.55 8.46 8.26 2asqA6 ARG 70 HA 0.13 0.26 0.75 -0.75 4.34 4.72 2asqA6 ARG 70 HB2 0.06 0.03 0.01 -0.04 1.90 1.96 2asqA6 ARG 70 HB3 0.05 0.01 0.02 -0.04 1.80 1.85 2asqA6 ARG 70 HG2 0.03 -0.02 0.10 -0.04 1.67 1.73 2asqA6 ARG 70 HG3 -0.00 -0.04 -0.18 -0.04 1.67 1.41 2asqA6 ARG 70 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 2asqA6 ARG 70 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 2asqA6 ILE 71 H 0.15 0.74 0.31 -0.55 8.25 8.90 2asqA6 ILE 71 HA 0.15 0.02 0.58 -0.75 4.18 4.17 2asqA6 ILE 71 HB 0.13 -0.03 0.14 -0.04 1.89 2.09 2asqA6 ILE 71 HG12 0.20 0.06 -0.17 -0.04 1.49 1.53 2asqA6 ILE 71 HG13 0.04 -0.01 -0.14 -0.04 1.21 1.06 2asqA6 ILE 71 HG23 0.00 -0.00 -0.19 -0.04 0.93 0.70 2asqA6 ILE 71 HD13 0.09 0.00 -0.13 -0.04 0.88 0.80 2asqA6 ALA 72 H -1.00 0.14 0.20 -0.55 8.40 7.19 2asqA6 ALA 72 HA -0.16 0.17 0.55 -0.75 4.34 4.14 2asqA6 ALA 72 HB3 -0.46 0.01 0.11 -0.04 1.41 1.02 2asqA6 ASP 73 H -0.06 0.20 0.17 -0.55 8.40 8.16 2asqA6 ASP 73 HA -0.00 0.13 0.36 -0.75 4.63 4.37 2asqA6 ASP 73 HB2 -0.00 -0.00 0.14 -0.04 2.71 2.80 2asqA6 ASP 73 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 2asqA6 ASN 74 H -0.04 0.03 -0.22 -0.55 8.53 7.75 2asqA6 ASN 74 HA 0.02 0.17 0.64 -0.75 4.76 4.84 2asqA6 ASN 74 HB2 -0.03 0.05 0.11 -0.04 2.88 2.97 2asqA6 ASN 74 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 2asqA6 ASN 74 HD21 -0.01 0.03 -0.02 -0.04 7.03 6.99 2asqA6 ASN 74 HD22 0.04 0.02 -0.06 -0.04 7.74 7.69 2asqA6 HIS 75 H 0.03 0.20 -0.59 -0.55 8.41 7.51 2asqA6 HIS 75 HA -0.10 0.05 0.42 -0.75 4.63 4.25 2asqA6 HIS 75 HB2 -0.05 0.32 0.08 -0.04 3.26 3.56 2asqA6 HIS 75 HB3 -0.10 0.07 -0.07 -0.04 3.20 3.06 2asqA6 HIS 75 HD2 -0.04 -0.01 -0.10 -0.04 6.97 6.78 2asqA6 HIS 75 HE1 0.03 0.14 0.03 -0.04 7.75 7.90 2asqA6 THR 76 H -0.13 0.15 0.22 -0.55 8.28 7.97 2asqA6 THR 76 HA -0.04 0.12 1.00 -0.75 4.39 4.71 2asqA6 THR 76 HB -0.05 0.03 0.11 -0.04 4.32 4.37 2asqA6 THR 76 HG23 -0.30 0.06 -0.06 -0.04 1.22 0.87 2asqA6 PRO 77 HA -0.16 0.11 0.43 -0.51 4.44 4.31 2asqA6 PRO 77 HB2 -0.06 0.05 -0.08 -0.04 2.28 2.14 2asqA6 PRO 77 HB3 -0.10 0.04 0.03 -0.04 2.02 1.94 2asqA6 PRO 77 HG2 -0.04 0.08 0.02 -0.04 2.03 2.05 2asqA6 PRO 77 HG3 -0.09 0.01 -0.03 -0.04 2.03 1.88 2asqA6 PRO 77 HD2 -0.01 0.11 0.13 -0.04 3.68 3.87 2asqA6 PRO 77 HD3 -0.01 0.07 0.26 -0.04 3.65 3.92 2asqA6 LYS 78 H -0.07 -0.05 -0.42 -0.55 8.42 7.33 2asqA6 LYS 78 HA -0.05 0.17 0.55 -0.75 4.32 4.24 2asqA6 LYS 78 HB2 -0.03 0.01 0.02 -0.04 1.87 1.83 2asqA6 LYS 78 HB3 -0.05 -0.08 0.04 -0.04 1.79 1.66 2asqA6 LYS 78 HG2 -0.03 0.00 -0.04 -0.04 1.46 1.36 2asqA6 LYS 78 HG3 -0.04 -0.01 -0.23 -0.04 1.46 1.14 2asqA6 LYS 78 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 2asqA6 LYS 78 HD3 -0.03 0.06 0.12 -0.04 1.68 1.79 2asqA6 LYS 78 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2asqA6 LYS 78 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2asqA6 GLU 79 H -0.11 -0.02 -0.17 -0.55 8.60 7.76 2asqA6 GLU 79 HA -0.07 0.20 0.56 -0.75 4.29 4.22 2asqA6 GLU 79 HB2 -0.12 -0.04 0.16 -0.04 2.09 2.05 2asqA6 GLU 79 HB3 -0.10 0.01 0.08 -0.04 1.99 1.93 2asqA6 GLU 79 HG2 -0.19 0.16 0.15 -0.04 2.34 2.43 2asqA6 GLU 79 HG3 -0.31 0.05 -0.10 -0.04 2.34 1.94 2asqA6 LEU 80 H -0.09 0.14 0.08 -0.55 8.37 7.95 2asqA6 LEU 80 HA -0.02 0.03 0.38 -0.75 4.35 3.99 2asqA6 LEU 80 HB2 -0.22 0.26 0.01 -0.04 1.64 1.65 2asqA6 LEU 80 HB3 0.06 0.03 -0.06 -0.04 1.64 1.64 2asqA6 LEU 80 HG -0.30 -0.09 -0.08 -0.04 1.64 1.13 2asqA6 LEU 80 HD13 -0.40 0.01 -0.11 -0.04 0.93 0.39 2asqA6 LEU 80 HD23 0.09 0.01 -0.02 -0.04 0.89 0.94 2asqA6 GLY 81 H -0.06 0.68 -0.21 -0.55 8.43 8.29 2asqA6 GLY 81 HA2 0.01 0.07 0.15 -0.51 4.01 3.74 2asqA6 GLY 81 HA3 0.08 0.17 0.88 -0.51 4.01 4.62 2asqA6 MET 82 H -0.08 0.19 0.12 -0.55 8.47 8.15 2asqA6 MET 82 HA 0.10 -0.01 0.48 -0.75 4.52 4.34 2asqA6 MET 82 HB2 -0.27 0.03 0.18 -0.04 2.15 2.04 2asqA6 MET 82 HB3 -0.12 0.04 0.05 -0.04 2.03 1.96 2asqA6 MET 82 HG2 -0.11 0.05 -0.01 -0.04 2.63 2.52 2asqA6 MET 82 HG3 -0.60 -0.02 -0.02 -0.04 2.56 1.88 2asqA6 MET 82 HE3 -0.27 -0.00 -0.13 -0.04 2.10 1.65 2asqA6 GLU 83 H 0.09 0.08 0.17 -0.55 8.60 8.39 2asqA6 GLU 83 HA 0.01 0.21 0.86 -0.75 4.29 4.62 2asqA6 GLU 83 HB2 0.05 0.03 0.05 -0.04 2.09 2.18 2asqA6 GLU 83 HB3 0.03 -0.16 0.20 -0.04 1.99 2.01 2asqA6 GLU 83 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 2asqA6 GLU 83 HG3 0.05 0.17 -0.25 -0.04 2.34 2.27 2asqA6 GLU 84 H 0.02 0.13 0.15 -0.55 8.60 8.35 2asqA6 GLU 84 HA 0.01 0.07 0.61 -0.75 4.29 4.23 2asqA6 GLU 84 HB2 0.00 -0.01 0.15 -0.04 2.09 2.20 2asqA6 GLU 84 HB3 0.01 0.04 0.09 -0.04 1.99 2.08 2asqA6 GLU 84 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2asqA6 GLU 84 HG3 0.00 0.04 0.11 -0.04 2.34 2.45 2asqA6 GLU 85 H 0.01 0.48 0.35 -0.55 8.60 8.90 2asqA6 GLU 85 HA 0.01 0.05 0.32 -0.75 4.29 3.91 2asqA6 GLU 85 HB2 0.01 0.18 0.04 -0.04 2.09 2.27 2asqA6 GLU 85 HB3 0.01 -0.02 0.16 -0.04 1.99 2.09 2asqA6 GLU 85 HG2 -0.00 -0.12 -0.24 -0.04 2.34 1.94 2asqA6 GLU 85 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 2asqA6 ASP 86 H 0.05 0.15 -0.25 -0.55 8.40 7.81 2asqA6 ASP 86 HA 0.08 0.11 0.47 -0.75 4.63 4.53 2asqA6 ASP 86 HB2 0.09 0.32 0.04 -0.04 2.71 3.12 2asqA6 ASP 86 HB3 0.17 -0.03 -0.11 -0.04 2.70 2.69 2asqA6 VAL 87 H 0.09 0.12 0.19 -0.55 8.24 8.09 2asqA6 VAL 87 HA 0.09 0.39 0.90 -0.75 4.13 4.74 2asqA6 VAL 87 HB 0.03 -0.06 0.18 -0.04 2.12 2.23 2asqA6 VAL 87 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.81 2asqA6 VAL 87 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 2asqA6 ILE 88 H 0.10 0.77 0.31 -0.55 8.25 8.88 2asqA6 ILE 88 HA 0.21 0.21 1.00 -0.75 4.18 4.84 2asqA6 ILE 88 HB 0.13 -0.01 -0.15 -0.04 1.89 1.82 2asqA6 ILE 88 HG12 0.30 -0.02 -0.32 -0.04 1.49 1.41 2asqA6 ILE 88 HG13 0.24 0.08 -0.13 -0.04 1.21 1.36 2asqA6 ILE 88 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 2asqA6 ILE 88 HD13 -0.13 -0.02 -0.15 -0.04 0.88 0.53 2asqA6 GLU 89 H 0.14 0.44 0.26 -0.55 8.60 8.90 2asqA6 GLU 89 HA -0.06 0.39 0.91 -0.75 4.29 4.78 2asqA6 GLU 89 HB2 0.20 -0.09 0.12 -0.04 2.09 2.27 2asqA6 GLU 89 HB3 -0.17 0.07 0.07 -0.04 1.99 1.92 2asqA6 GLU 89 HG2 0.03 0.09 -0.01 -0.04 2.34 2.40 2asqA6 GLU 89 HG3 0.08 -0.05 -0.02 -0.04 2.34 2.31 2asqA6 VAL 90 H -0.33 0.37 0.25 -0.55 8.24 7.98 2asqA6 VAL 90 HA -0.38 0.28 1.09 -0.75 4.13 4.37 2asqA6 VAL 90 HB -0.37 0.01 -0.14 -0.04 2.12 1.58 2asqA6 VAL 90 HG13 -0.13 -0.01 -0.04 -0.04 0.97 0.75 2asqA6 VAL 90 HG23 -0.57 0.00 -0.17 -0.04 0.95 0.17 2asqA6 TYR 91 H -0.17 0.71 0.37 -0.55 8.29 8.65 2asqA6 TYR 91 HA -0.06 0.12 0.82 -0.75 4.56 4.69 2asqA6 TYR 91 HB2 -0.05 -0.00 -0.03 -0.04 3.06 2.93 2asqA6 TYR 91 HB3 -0.03 0.03 0.10 -0.04 2.98 3.04 2asqA6 TYR 91 HD2 -0.02 0.01 -0.10 -0.04 7.15 7.00 2asqA6 TYR 91 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 2asqA6 GLN 92 H 0.11 0.15 0.17 -0.55 8.47 8.35 2asqA6 GLN 92 HA 0.00 0.19 0.93 -0.75 4.36 4.73 2asqA6 GLN 92 HB2 0.02 -0.06 0.07 -0.04 2.15 2.13 2asqA6 GLN 92 HB3 0.03 -0.01 0.07 -0.04 2.02 2.06 2asqA6 GLN 92 HG2 0.01 0.20 0.02 -0.04 2.40 2.60 2asqA6 GLN 92 HG3 0.01 0.02 0.06 -0.04 2.39 2.43 2asqA6 GLN 92 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2asqA6 GLN 92 HE22 0.01 0.03 -0.00 -0.04 7.69 7.68 2asqA6 GLU 93 H 0.01 0.78 0.33 -0.55 8.60 9.17 2asqA6 GLU 93 HA 0.01 0.07 0.57 -0.75 4.29 4.19 2asqA6 GLU 93 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 2asqA6 GLU 93 HB3 0.01 -0.14 0.07 -0.04 1.99 1.90 2asqA6 GLU 93 HG2 0.01 -0.03 -0.35 -0.04 2.34 1.93 2asqA6 GLU 93 HG3 0.02 0.22 -0.28 -0.04 2.34 2.25 2asqA6 GLN 94 H 0.00 0.13 0.17 -0.55 8.47 8.22 2asqA6 GLN 94 HA 0.00 0.15 0.37 -0.75 4.36 4.13 2asqA6 GLN 94 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 2asqA6 GLN 94 HB3 0.00 -0.08 0.12 -0.04 2.02 2.02 2asqA6 GLN 94 HG2 0.00 0.04 -0.13 -0.04 2.40 2.27 2asqA6 GLN 94 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 2asqA6 GLN 94 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 2asqA6 GLN 94 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2asqA6 THR 95 H 0.01 0.00 -0.08 -0.55 8.28 7.66 2asqA6 THR 95 HA 0.01 0.17 0.47 -0.75 4.39 4.28 2asqA6 THR 95 HB 0.01 -0.02 -0.01 -0.04 4.32 4.25 2asqA6 THR 95 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2asqA6 GLY 96 H 0.01 -0.08 -0.43 -0.55 8.43 7.39 2asqA6 GLY 96 HA2 0.01 0.08 0.34 -0.51 4.01 3.93 2asqA6 GLY 96 HA3 0.01 0.15 0.39 -0.51 4.01 4.05 2asqA6 GLY 97 H 0.01 -0.11 -0.54 -0.55 8.43 7.24 2asqA6 GLY 97 HA2 0.02 0.06 -0.04 -0.51 4.01 3.54 2asqA6 GLY 97 HA3 0.01 0.28 0.61 -0.51 4.01 4.40