============================================================================= 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 -3.027 -8.084 4.731 -99.200 -91.000 HIS 15 0.900 6.715 3.100 5.332 -99.200 -91.000 PHE 16 1.000 3.820 -0.770 -3.054 -99.200 -91.000 HIS 23 0.900 2.898 -14.453 -9.520 -99.200 -91.000 TYR 31 0.840 5.838 3.417 -5.938 -99.200 -91.000 PHE 44 1.000 8.618 -0.760 -8.966 -99.200 -91.000 PHE 46 1.000 14.700 -7.649 -2.550 -99.200 -91.000 HIS 55 0.900 12.018 -12.904 -10.544 -99.200 -91.000 TYR 71 0.840 17.080 3.688 -8.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA7 TYR 21 H 0.02 0.10 0.08 -0.55 8.29 7.95 2asqA7 TYR 21 HA 0.01 -0.10 0.18 -0.75 4.56 3.89 2asqA7 TYR 21 HB2 0.03 -0.05 -0.10 -0.04 3.06 2.90 2asqA7 TYR 21 HB3 0.02 0.27 -0.07 -0.04 2.98 3.16 2asqA7 TYR 21 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 2asqA7 TYR 21 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.79 2asqA7 ILE 22 H 0.14 0.41 0.27 -0.55 8.25 8.52 2asqA7 ILE 22 HA 0.06 0.02 0.56 -0.75 4.18 4.07 2asqA7 ILE 22 HB 0.01 -0.02 -0.02 -0.04 1.89 1.82 2asqA7 ILE 22 HG12 0.06 -0.06 0.08 -0.04 1.49 1.52 2asqA7 ILE 22 HG13 0.00 -0.04 -0.09 -0.04 1.21 1.04 2asqA7 ILE 22 HG23 0.01 -0.00 -0.22 -0.04 0.93 0.67 2asqA7 ILE 22 HD13 0.02 0.02 -0.06 -0.04 0.88 0.83 2asqA7 LYS 23 H 0.04 0.10 0.27 -0.55 8.42 8.28 2asqA7 LYS 23 HA 0.09 0.55 1.12 -0.75 4.32 5.34 2asqA7 LYS 23 HB2 0.05 0.05 -0.03 -0.04 1.87 1.91 2asqA7 LYS 23 HB3 -0.00 -0.06 0.20 -0.04 1.79 1.89 2asqA7 LYS 23 HG2 -0.11 0.02 -0.25 -0.04 1.46 1.07 2asqA7 LYS 23 HG3 0.06 -0.05 -0.08 -0.04 1.46 1.35 2asqA7 LYS 23 HD2 -0.17 0.01 -0.06 -0.04 1.69 1.43 2asqA7 LYS 23 HD3 0.03 0.01 -0.05 -0.04 1.68 1.64 2asqA7 LYS 23 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 2asqA7 LYS 23 HE3 -0.21 0.01 -0.04 -0.04 2.99 2.70 2asqA7 LEU 24 H 0.14 0.56 0.37 -0.55 8.37 8.89 2asqA7 LEU 24 HA 0.05 0.09 0.94 -0.75 4.35 4.68 2asqA7 LEU 24 HB2 0.18 -0.04 0.04 -0.04 1.64 1.78 2asqA7 LEU 24 HB3 0.10 0.07 -0.04 -0.04 1.64 1.72 2asqA7 LEU 24 HG 0.02 -0.02 -0.21 -0.04 1.64 1.38 2asqA7 LEU 24 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.66 2asqA7 LEU 24 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2asqA7 LYS 25 H 0.07 0.69 0.17 -0.55 8.42 8.80 2asqA7 LYS 25 HA 0.10 0.23 0.91 -0.75 4.32 4.81 2asqA7 LYS 25 HB2 0.03 0.12 0.04 -0.04 1.87 2.03 2asqA7 LYS 25 HB3 0.05 -0.03 -0.10 -0.04 1.79 1.67 2asqA7 LYS 25 HG2 -0.20 0.01 -0.19 -0.04 1.46 1.04 2asqA7 LYS 25 HG3 -0.07 -0.05 -0.18 -0.04 1.46 1.12 2asqA7 LYS 25 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 2asqA7 LYS 25 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 2asqA7 LYS 25 HE2 0.07 -0.01 -0.12 -0.04 2.99 2.89 2asqA7 LYS 25 HE3 0.06 0.00 -0.08 -0.04 2.99 2.93 2asqA7 VAL 26 H 0.10 0.90 0.21 -0.55 8.24 8.90 2asqA7 VAL 26 HA 0.03 0.36 0.88 -0.75 4.13 4.64 2asqA7 VAL 26 HB -0.03 -0.12 0.20 -0.04 2.12 2.12 2asqA7 VAL 26 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.46 2asqA7 VAL 26 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2asqA7 ILE 27 H 0.00 0.56 0.31 -0.55 8.25 8.57 2asqA7 ILE 27 HA 0.01 0.31 0.88 -0.75 4.18 4.63 2asqA7 ILE 27 HB -0.00 -0.07 0.11 -0.04 1.89 1.88 2asqA7 ILE 27 HG12 0.03 0.10 -0.03 -0.04 1.49 1.55 2asqA7 ILE 27 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.12 2asqA7 ILE 27 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2asqA7 ILE 27 HD13 0.04 -0.00 -0.24 -0.04 0.88 0.63 2asqA7 GLY 28 H -0.01 0.80 0.40 -0.55 8.43 9.07 2asqA7 GLY 28 HA2 -0.15 0.20 0.78 -0.51 4.01 4.33 2asqA7 GLY 28 HA3 -0.04 -0.02 0.40 -0.51 4.01 3.84 2asqA7 GLN 29 H -0.04 0.23 0.23 -0.55 8.47 8.34 2asqA7 GLN 29 HA 0.07 0.16 0.46 -0.75 4.36 4.29 2asqA7 GLN 29 HB2 0.16 0.03 0.17 -0.04 2.15 2.47 2asqA7 GLN 29 HB3 0.06 0.01 0.11 -0.04 2.02 2.15 2asqA7 GLN 29 HG2 0.09 0.01 0.05 -0.04 2.40 2.51 2asqA7 GLN 29 HG3 0.05 0.02 0.05 -0.04 2.39 2.47 2asqA7 GLN 29 HE21 0.05 -0.00 0.21 -0.04 6.97 7.19 2asqA7 GLN 29 HE22 0.06 0.01 0.05 -0.04 7.69 7.77 2asqA7 ASP 30 H 0.00 -0.00 -0.29 -0.55 8.40 7.56 2asqA7 ASP 30 HA 0.01 0.22 0.63 -0.75 4.63 4.73 2asqA7 ASP 30 HB2 0.00 0.07 0.14 -0.04 2.71 2.88 2asqA7 ASP 30 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 2asqA7 SER 31 H 0.01 0.26 -0.69 -0.55 8.46 7.49 2asqA7 SER 31 HA 0.01 0.09 0.22 -0.75 4.49 4.06 2asqA7 SER 31 HB2 0.01 0.22 0.11 -0.04 3.95 4.25 2asqA7 SER 31 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 2asqA7 SER 32 H 0.00 -0.07 -0.20 -0.55 8.46 7.65 2asqA7 SER 32 HA 0.01 0.22 0.81 -0.75 4.49 4.77 2asqA7 SER 32 HB2 0.00 0.03 -0.02 -0.04 3.95 3.93 2asqA7 SER 32 HB3 -0.00 0.09 -0.07 -0.04 3.93 3.91 2asqA7 GLU 33 H 0.01 0.19 0.07 -0.55 8.60 8.32 2asqA7 GLU 33 HA 0.05 0.47 0.97 -0.75 4.29 5.02 2asqA7 GLU 33 HB2 0.16 -0.01 -0.07 -0.04 2.09 2.14 2asqA7 GLU 33 HB3 0.07 0.02 -0.16 -0.04 1.99 1.88 2asqA7 GLU 33 HG2 0.04 0.04 0.01 -0.04 2.34 2.39 2asqA7 GLU 33 HG3 0.06 -0.02 0.16 -0.04 2.34 2.50 2asqA7 ILE 34 H 0.05 0.50 0.15 -0.55 8.25 8.40 2asqA7 ILE 34 HA -0.06 0.08 0.65 -0.75 4.18 4.10 2asqA7 ILE 34 HB 0.06 -0.03 0.07 -0.04 1.89 1.95 2asqA7 ILE 34 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.43 2asqA7 ILE 34 HG13 0.18 0.02 -0.01 -0.04 1.21 1.35 2asqA7 ILE 34 HG23 -0.06 0.05 0.01 -0.04 0.93 0.89 2asqA7 ILE 34 HD13 -0.02 0.00 -0.04 -0.04 0.88 0.78 2asqA7 HIS 35 H -0.05 0.11 0.23 -0.55 8.41 8.15 2asqA7 HIS 35 HA 0.04 0.40 0.96 -0.75 4.63 5.27 2asqA7 HIS 35 HB2 0.01 -0.04 0.09 -0.04 3.26 3.29 2asqA7 HIS 35 HB3 0.05 -0.03 0.01 -0.04 3.20 3.18 2asqA7 HIS 35 HD2 0.02 -0.03 -0.02 -0.04 6.97 6.91 2asqA7 HIS 35 HE1 0.02 0.00 -0.06 -0.04 7.75 7.67 2asqA7 PHE 36 H 0.21 0.48 0.30 -0.55 8.34 8.78 2asqA7 PHE 36 HA 0.09 0.18 0.93 -0.75 4.62 5.06 2asqA7 PHE 36 HB2 0.04 0.06 0.01 -0.04 3.15 3.21 2asqA7 PHE 36 HB3 0.02 -0.06 -0.02 -0.04 3.06 2.96 2asqA7 PHE 36 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.13 2asqA7 PHE 36 HE2 -0.02 0.00 -0.09 -0.04 7.38 7.23 2asqA7 PHE 36 HZ 0.28 -0.02 -0.05 -0.04 7.32 7.50 2asqA7 LYS 37 H 0.27 0.20 0.05 -0.55 8.42 8.38 2asqA7 LYS 37 HA 0.15 0.35 0.88 -0.75 4.32 4.94 2asqA7 LYS 37 HB2 0.15 -0.02 0.10 -0.04 1.87 2.06 2asqA7 LYS 37 HB3 0.17 -0.01 0.11 -0.04 1.79 2.02 2asqA7 LYS 37 HG2 0.21 0.02 -0.14 -0.04 1.46 1.50 2asqA7 LYS 37 HG3 0.14 -0.01 -0.13 -0.04 1.46 1.42 2asqA7 LYS 37 HD2 0.20 -0.01 -0.04 -0.04 1.69 1.80 2asqA7 LYS 37 HD3 0.11 -0.00 -0.05 -0.04 1.68 1.70 2asqA7 LYS 37 HE2 0.09 0.01 -0.04 -0.04 2.99 3.00 2asqA7 LYS 37 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.03 2asqA7 VAL 38 H 0.05 0.81 0.26 -0.55 8.24 8.81 2asqA7 VAL 38 HA -0.12 0.18 0.89 -0.75 4.13 4.32 2asqA7 VAL 38 HB -0.13 -0.03 0.07 -0.04 2.12 1.99 2asqA7 VAL 38 HG13 -0.19 -0.02 -0.23 -0.04 0.97 0.49 2asqA7 VAL 38 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.70 2asqA7 LYS 39 H -0.19 0.20 0.19 -0.55 8.42 8.06 2asqA7 LYS 39 HA -0.09 0.12 0.93 -0.75 4.32 4.53 2asqA7 LYS 39 HB2 -0.74 0.05 -0.10 -0.04 1.87 1.04 2asqA7 LYS 39 HB3 -0.23 -0.03 -0.03 -0.04 1.79 1.47 2asqA7 LYS 39 HG2 0.05 -0.03 0.11 -0.04 1.46 1.54 2asqA7 LYS 39 HG3 -0.03 0.05 -0.02 -0.04 1.46 1.42 2asqA7 LYS 39 HD2 -0.05 -0.03 -0.21 -0.04 1.69 1.35 2asqA7 LYS 39 HD3 -0.02 0.03 -0.23 -0.04 1.68 1.42 2asqA7 LYS 39 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 2asqA7 LYS 39 HE3 0.09 -0.01 -0.00 -0.04 2.99 3.03 2asqA7 MET 40 H -0.02 0.18 0.08 -0.55 8.47 8.17 2asqA7 MET 40 HA -0.05 0.07 0.46 -0.75 4.52 4.24 2asqA7 MET 40 HB2 -0.00 0.01 0.20 -0.04 2.15 2.32 2asqA7 MET 40 HB3 -0.02 0.04 0.07 -0.04 2.03 2.08 2asqA7 MET 40 HG2 -0.01 -0.06 0.01 -0.04 2.63 2.54 2asqA7 MET 40 HG3 -0.01 0.06 -0.00 -0.04 2.56 2.56 2asqA7 MET 40 HE3 -0.03 0.03 -0.12 -0.04 2.10 1.94 2asqA7 THR 41 H -0.05 0.35 0.35 -0.55 8.28 8.38 2asqA7 THR 41 HA -0.01 0.09 0.50 -0.75 4.39 4.22 2asqA7 THR 41 HB -0.05 -0.08 -0.06 -0.04 4.32 4.09 2asqA7 THR 41 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.07 2asqA7 THR 42 H -0.06 0.19 0.23 -0.55 8.28 8.10 2asqA7 THR 42 HA -0.02 0.09 0.59 -0.75 4.39 4.29 2asqA7 THR 42 HB -0.07 0.07 0.06 -0.04 4.32 4.33 2asqA7 THR 42 HG23 -0.07 -0.01 0.10 -0.04 1.22 1.20 2asqA7 HIS 43 H 0.05 0.09 0.24 -0.55 8.41 8.24 2asqA7 HIS 43 HA -0.07 0.12 0.58 -0.75 4.63 4.50 2asqA7 HIS 43 HB2 -0.06 -0.08 0.19 -0.04 3.26 3.28 2asqA7 HIS 43 HB3 -0.05 0.12 0.19 -0.04 3.20 3.41 2asqA7 HIS 43 HD2 -0.02 0.07 0.08 -0.04 6.97 7.05 2asqA7 HIS 43 HE1 -0.03 0.02 0.00 -0.04 7.75 7.70 2asqA7 LEU 44 H -0.05 0.83 0.35 -0.55 8.37 8.96 2asqA7 LEU 44 HA -0.16 0.07 0.39 -0.75 4.35 3.89 2asqA7 LEU 44 HB2 -0.08 0.20 -0.05 -0.04 1.64 1.67 2asqA7 LEU 44 HB3 -0.16 -0.03 -0.03 -0.04 1.64 1.37 2asqA7 LEU 44 HG -0.13 -0.12 -0.34 -0.04 1.64 1.01 2asqA7 LEU 44 HD13 -0.14 0.01 -0.28 -0.04 0.93 0.49 2asqA7 LEU 44 HD23 -0.21 0.01 -0.12 -0.04 0.89 0.53 2asqA7 LYS 45 H 0.01 0.16 -0.40 -0.55 8.42 7.64 2asqA7 LYS 45 HA -0.08 0.08 0.44 -0.75 4.32 4.01 2asqA7 LYS 45 HB2 0.02 0.33 0.27 -0.04 1.87 2.45 2asqA7 LYS 45 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 2asqA7 LYS 45 HG2 -0.03 -0.05 -0.11 -0.04 1.46 1.23 2asqA7 LYS 45 HG3 -0.01 -0.02 0.10 -0.04 1.46 1.48 2asqA7 LYS 45 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2asqA7 LYS 45 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 2asqA7 LYS 45 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2asqA7 LYS 45 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.93 2asqA7 LYS 46 H -0.07 0.31 -0.26 -0.55 8.42 7.85 2asqA7 LYS 46 HA -0.07 0.05 0.38 -0.75 4.32 3.92 2asqA7 LYS 46 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 2asqA7 LYS 46 HB3 -0.12 0.14 0.03 -0.04 1.79 1.80 2asqA7 LYS 46 HG2 -0.08 0.01 -0.00 -0.04 1.46 1.36 2asqA7 LYS 46 HG3 -0.08 -0.00 -0.11 -0.04 1.46 1.23 2asqA7 LYS 46 HD2 -0.04 -0.05 0.08 -0.04 1.69 1.64 2asqA7 LYS 46 HD3 -0.05 0.01 0.04 -0.04 1.68 1.64 2asqA7 LYS 46 HE2 -0.03 0.03 0.01 -0.04 2.99 2.96 2asqA7 LYS 46 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2asqA7 LEU 47 H -0.23 0.18 -0.47 -0.55 8.37 7.31 2asqA7 LEU 47 HA -0.55 0.05 0.30 -0.75 4.35 3.39 2asqA7 LEU 47 HB2 -0.38 0.25 0.10 -0.04 1.64 1.57 2asqA7 LEU 47 HB3 -0.58 0.00 -0.11 -0.04 1.64 0.91 2asqA7 LEU 47 HG -0.38 0.01 -0.07 -0.04 1.64 1.16 2asqA7 LEU 47 HD13 -1.07 0.00 -0.10 -0.04 0.93 -0.28 2asqA7 LEU 47 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.46 2asqA7 LYS 48 H -0.32 0.31 -0.35 -0.55 8.42 7.51 2asqA7 LYS 48 HA -0.92 0.05 0.33 -0.75 4.32 3.03 2asqA7 LYS 48 HB2 -0.13 0.09 0.17 -0.04 1.87 1.95 2asqA7 LYS 48 HB3 -0.06 -0.01 -0.01 -0.04 1.79 1.67 2asqA7 LYS 48 HG2 -0.70 -0.05 -0.05 -0.04 1.46 0.61 2asqA7 LYS 48 HG3 -0.40 0.23 0.04 -0.04 1.46 1.29 2asqA7 LYS 48 HD2 -0.11 0.04 -0.29 -0.04 1.69 1.29 2asqA7 LYS 48 HD3 -0.08 -0.08 -0.06 -0.04 1.68 1.42 2asqA7 LYS 48 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 2asqA7 LYS 48 HE3 0.15 -0.08 0.03 -0.04 2.99 3.04 2asqA7 GLU 49 H -0.06 0.55 0.01 -0.55 8.60 8.55 2asqA7 GLU 49 HA 0.06 0.03 0.40 -0.75 4.29 4.03 2asqA7 GLU 49 HB2 0.02 -0.00 0.04 -0.04 2.09 2.11 2asqA7 GLU 49 HB3 0.01 0.01 0.12 -0.04 1.99 2.08 2asqA7 GLU 49 HG2 -0.03 0.11 0.08 -0.04 2.34 2.46 2asqA7 GLU 49 HG3 -0.01 -0.01 0.15 -0.04 2.34 2.43 2asqA7 SER 50 H 0.02 0.53 -0.10 -0.55 8.46 8.37 2asqA7 SER 50 HA 0.08 0.02 0.34 -0.75 4.49 4.18 2asqA7 SER 50 HB2 0.17 0.05 0.05 -0.04 3.95 4.19 2asqA7 SER 50 HB3 0.15 -0.03 0.04 -0.04 3.93 4.06 2asqA7 TYR 51 H 0.33 0.35 -0.40 -0.55 8.29 8.02 2asqA7 TYR 51 HA 0.20 0.05 0.43 -0.75 4.56 4.49 2asqA7 TYR 51 HB2 0.59 0.15 0.10 -0.04 3.06 3.86 2asqA7 TYR 51 HB3 0.52 0.06 0.03 -0.04 2.98 3.56 2asqA7 TYR 51 HD2 0.02 0.01 -0.12 -0.04 7.15 7.01 2asqA7 TYR 51 HE2 -0.12 -0.01 -0.09 -0.04 6.85 6.59 2asqA7 CYS 52 H 0.27 0.46 -0.18 -0.55 8.50 8.50 2asqA7 CYS 52 HA 0.11 -0.02 0.34 -0.75 4.58 4.26 2asqA7 CYS 52 HB2 0.12 0.06 0.13 -0.04 2.97 3.24 2asqA7 CYS 52 HB3 0.09 0.21 -0.17 -0.04 2.97 3.07 2asqA7 GLN 53 H 0.07 0.54 -0.18 -0.55 8.47 8.36 2asqA7 GLN 53 HA 0.01 0.03 0.42 -0.75 4.36 4.07 2asqA7 GLN 53 HB2 0.03 0.12 0.12 -0.04 2.15 2.38 2asqA7 GLN 53 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2asqA7 GLN 53 HG2 0.02 -0.05 0.02 -0.04 2.40 2.35 2asqA7 GLN 53 HG3 0.04 0.29 0.07 -0.04 2.39 2.76 2asqA7 GLN 53 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 2asqA7 GLN 53 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 2asqA7 ARG 54 H -0.01 0.38 -0.25 -0.55 8.46 8.02 2asqA7 ARG 54 HA -0.06 0.03 0.42 -0.75 4.34 3.97 2asqA7 ARG 54 HB2 -0.06 -0.04 0.11 -0.04 1.90 1.87 2asqA7 ARG 54 HB3 -0.21 0.12 0.21 -0.04 1.80 1.88 2asqA7 ARG 54 HG2 -0.27 0.02 -0.25 -0.04 1.67 1.13 2asqA7 ARG 54 HG3 -0.12 -0.02 0.01 -0.04 1.67 1.49 2asqA7 ARG 54 HD2 -0.10 -0.03 0.00 -0.04 3.22 3.06 2asqA7 ARG 54 HD3 -0.22 -0.01 -0.00 -0.04 3.22 2.95 2asqA7 GLN 55 H -0.16 0.53 -0.12 -0.55 8.47 8.16 2asqA7 GLN 55 HA -0.14 0.01 0.42 -0.75 4.36 3.90 2asqA7 GLN 55 HB2 -0.06 0.03 0.05 -0.04 2.15 2.13 2asqA7 GLN 55 HB3 -0.07 -0.06 -0.00 -0.04 2.02 1.85 2asqA7 GLN 55 HG2 -0.54 0.31 0.02 -0.04 2.40 2.14 2asqA7 GLN 55 HG3 -0.13 -0.10 -0.08 -0.04 2.39 2.03 2asqA7 GLN 55 HE21 -0.06 -0.03 -0.04 -0.04 6.97 6.80 2asqA7 GLN 55 HE22 -0.09 -0.03 -0.03 -0.04 7.69 7.49 2asqA7 GLY 56 H -0.04 0.28 -0.48 -0.55 8.43 7.65 2asqA7 GLY 56 HA2 -0.01 0.04 0.29 -0.51 4.01 3.81 2asqA7 GLY 56 HA3 -0.02 0.07 0.61 -0.51 4.01 4.16 2asqA7 VAL 57 H 0.01 0.62 0.14 -0.55 8.24 8.46 2asqA7 VAL 57 HA 0.01 0.19 0.78 -0.75 4.13 4.36 2asqA7 VAL 57 HB 0.02 -0.02 0.07 -0.04 2.12 2.16 2asqA7 VAL 57 HG13 0.00 0.02 -0.31 -0.04 0.97 0.64 2asqA7 VAL 57 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 2asqA7 PRO 58 HA 0.03 0.08 0.42 -0.51 4.44 4.46 2asqA7 PRO 58 HB2 0.03 -0.10 -0.01 -0.04 2.28 2.16 2asqA7 PRO 58 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 2asqA7 PRO 58 HG2 0.02 0.13 0.10 -0.04 2.03 2.25 2asqA7 PRO 58 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 2asqA7 PRO 58 HD2 0.02 0.08 0.23 -0.04 3.68 3.98 2asqA7 PRO 58 HD3 0.02 0.23 0.22 -0.04 3.65 4.07 2asqA7 MET 59 H 0.04 0.18 0.11 -0.55 8.47 8.26 2asqA7 MET 59 HA 0.10 0.13 0.46 -0.75 4.52 4.45 2asqA7 MET 59 HB2 0.05 0.04 0.15 -0.04 2.15 2.36 2asqA7 MET 59 HB3 0.04 0.00 0.22 -0.04 2.03 2.26 2asqA7 MET 59 HG2 0.06 0.03 0.02 -0.04 2.63 2.70 2asqA7 MET 59 HG3 0.07 0.01 -0.13 -0.04 2.56 2.47 2asqA7 MET 59 HE3 -0.01 -0.02 0.06 -0.04 2.10 2.09 2asqA7 ASN 60 H 0.07 0.39 0.04 -0.55 8.53 8.48 2asqA7 ASN 60 HA 0.06 0.12 0.44 -0.75 4.76 4.62 2asqA7 ASN 60 HB2 0.04 0.16 -0.35 -0.04 2.88 2.68 2asqA7 ASN 60 HB3 0.03 0.01 -0.19 -0.04 2.79 2.59 2asqA7 ASN 60 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 2asqA7 ASN 60 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.67 2asqA7 SER 61 H 0.05 0.24 0.12 -0.55 8.46 8.33 2asqA7 SER 61 HA 0.03 -0.03 0.36 -0.75 4.49 4.10 2asqA7 SER 61 HB2 0.03 0.03 0.04 -0.04 3.95 4.01 2asqA7 SER 61 HB3 0.02 0.02 0.15 -0.04 3.93 4.09 2asqA7 LEU 62 H 0.08 0.05 -0.20 -0.55 8.37 7.75 2asqA7 LEU 62 HA -0.00 0.25 1.03 -0.75 4.35 4.87 2asqA7 LEU 62 HB2 0.11 -0.03 -0.03 -0.04 1.64 1.65 2asqA7 LEU 62 HB3 -0.18 0.02 -0.14 -0.04 1.64 1.30 2asqA7 LEU 62 HG 0.04 -0.04 -0.28 -0.04 1.64 1.33 2asqA7 LEU 62 HD13 0.08 0.01 -0.16 -0.04 0.93 0.82 2asqA7 LEU 62 HD23 -0.02 0.05 -0.22 -0.04 0.89 0.66 2asqA7 ARG 63 H -0.04 0.88 0.27 -0.55 8.46 9.02 2asqA7 ARG 63 HA 0.13 0.16 0.95 -0.75 4.34 4.82 2asqA7 ARG 63 HB2 0.08 0.01 -0.06 -0.04 1.90 1.89 2asqA7 ARG 63 HB3 0.06 -0.01 -0.13 -0.04 1.80 1.68 2asqA7 ARG 63 HG2 0.06 0.13 -0.21 -0.04 1.67 1.61 2asqA7 ARG 63 HG3 0.12 -0.09 -0.05 -0.04 1.67 1.61 2asqA7 ARG 63 HD2 0.05 0.00 -0.13 -0.04 3.22 3.11 2asqA7 ARG 63 HD3 0.04 -0.05 -0.11 -0.04 3.22 3.05 2asqA7 PHE 64 H 0.33 0.19 0.13 -0.55 8.34 8.44 2asqA7 PHE 64 HA 0.02 0.30 1.00 -0.75 4.62 5.19 2asqA7 PHE 64 HB2 -0.00 -0.03 0.12 -0.04 3.15 3.20 2asqA7 PHE 64 HB3 0.00 0.04 -0.07 -0.04 3.06 2.99 2asqA7 PHE 64 HD2 -0.02 0.01 -0.17 -0.04 7.28 7.06 2asqA7 PHE 64 HE2 -0.10 0.03 -0.15 -0.04 7.38 7.12 2asqA7 PHE 64 HZ 0.25 0.02 -0.08 -0.04 7.32 7.47 2asqA7 LEU 65 H 0.12 0.98 0.38 -0.55 8.37 9.31 2asqA7 LEU 65 HA 0.15 0.20 0.82 -0.75 4.35 4.76 2asqA7 LEU 65 HB2 0.22 -0.01 0.01 -0.04 1.64 1.82 2asqA7 LEU 65 HB3 0.13 -0.09 -0.24 -0.04 1.64 1.40 2asqA7 LEU 65 HG 0.22 0.02 -0.33 -0.04 1.64 1.52 2asqA7 LEU 65 HD13 0.09 0.00 -0.13 -0.04 0.93 0.85 2asqA7 LEU 65 HD23 0.08 0.04 -0.35 -0.04 0.89 0.62 2asqA7 PHE 66 H 0.20 1.05 0.12 -0.55 8.34 9.17 2asqA7 PHE 66 HA 0.05 0.18 1.00 -0.75 4.62 5.10 2asqA7 PHE 66 HB2 0.05 -0.04 -0.12 -0.04 3.15 2.99 2asqA7 PHE 66 HB3 0.04 0.03 0.11 -0.04 3.06 3.21 2asqA7 PHE 66 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.24 2asqA7 PHE 66 HE2 0.01 0.08 -0.15 -0.04 7.38 7.28 2asqA7 PHE 66 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.19 2asqA7 GLU 67 H -0.18 0.25 0.08 -0.55 8.60 8.21 2asqA7 GLU 67 HA -0.15 0.06 0.33 -0.75 4.29 3.77 2asqA7 GLU 67 HB2 -0.18 0.21 0.13 -0.04 2.09 2.21 2asqA7 GLU 67 HB3 -0.15 0.00 0.24 -0.04 1.99 2.04 2asqA7 GLU 67 HG2 -0.43 0.01 0.05 -0.04 2.34 1.92 2asqA7 GLU 67 HG3 -1.23 -0.02 -0.24 -0.04 2.34 0.81 2asqA7 GLY 68 H 0.01 0.04 -0.35 -0.55 8.43 7.59 2asqA7 GLY 68 HA2 0.02 -0.00 0.24 -0.51 4.01 3.75 2asqA7 GLY 68 HA3 0.00 0.21 0.64 -0.51 4.01 4.35 2asqA7 GLN 69 H 0.05 0.36 -0.70 -0.55 8.47 7.63 2asqA7 GLN 69 HA 0.05 0.09 0.64 -0.75 4.36 4.38 2asqA7 GLN 69 HB2 0.13 0.14 0.09 -0.04 2.15 2.46 2asqA7 GLN 69 HB3 0.08 0.00 0.02 -0.04 2.02 2.08 2asqA7 GLN 69 HG2 0.04 0.08 -0.05 -0.04 2.40 2.43 2asqA7 GLN 69 HG3 0.07 -0.01 0.01 -0.04 2.39 2.42 2asqA7 GLN 69 HE21 0.02 0.05 -0.05 -0.04 6.97 6.95 2asqA7 GLN 69 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2asqA7 ARG 70 H 0.04 0.12 0.15 -0.55 8.46 8.22 2asqA7 ARG 70 HA 0.09 0.20 0.65 -0.75 4.34 4.53 2asqA7 ARG 70 HB2 0.05 0.04 0.03 -0.04 1.90 1.99 2asqA7 ARG 70 HB3 0.04 0.00 0.07 -0.04 1.80 1.87 2asqA7 ARG 70 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.61 2asqA7 ARG 70 HG3 -0.03 -0.01 -0.41 -0.04 1.67 1.18 2asqA7 ARG 70 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 2asqA7 ARG 70 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2asqA7 ILE 71 H 0.09 0.79 0.30 -0.55 8.25 8.88 2asqA7 ILE 71 HA -0.09 0.03 0.55 -0.75 4.18 3.92 2asqA7 ILE 71 HB 0.05 -0.03 0.10 -0.04 1.89 1.98 2asqA7 ILE 71 HG12 0.13 0.03 -0.24 -0.04 1.49 1.37 2asqA7 ILE 71 HG13 -0.00 -0.02 -0.17 -0.04 1.21 0.98 2asqA7 ILE 71 HG23 -0.12 -0.01 -0.25 -0.04 0.93 0.52 2asqA7 ILE 71 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.65 2asqA7 ALA 72 H -0.55 0.15 0.18 -0.55 8.40 7.63 2asqA7 ALA 72 HA -0.13 0.18 0.64 -0.75 4.34 4.28 2asqA7 ALA 72 HB3 -0.41 0.01 0.08 -0.04 1.41 1.05 2asqA7 ASP 73 H -0.04 0.21 0.17 -0.55 8.40 8.20 2asqA7 ASP 73 HA -0.02 0.08 0.38 -0.75 4.63 4.32 2asqA7 ASP 73 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 2asqA7 ASP 73 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 2asqA7 ASN 74 H 0.04 0.05 -0.21 -0.55 8.53 7.87 2asqA7 ASN 74 HA 0.13 0.17 0.59 -0.75 4.76 4.89 2asqA7 ASN 74 HB2 0.06 0.05 0.13 -0.04 2.88 3.08 2asqA7 ASN 74 HB3 0.06 -0.01 0.06 -0.04 2.79 2.86 2asqA7 ASN 74 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 2asqA7 ASN 74 HD22 0.09 0.02 -0.04 -0.04 7.74 7.76 2asqA7 HIS 75 H 0.09 0.23 -0.67 -0.55 8.41 7.52 2asqA7 HIS 75 HA -0.14 0.11 0.61 -0.75 4.63 4.46 2asqA7 HIS 75 HB2 -0.08 0.27 0.10 -0.04 3.26 3.51 2asqA7 HIS 75 HB3 -0.12 0.08 -0.04 -0.04 3.20 3.08 2asqA7 HIS 75 HD2 -0.04 0.07 -0.02 -0.04 6.97 6.94 2asqA7 HIS 75 HE1 -0.02 0.03 -0.02 -0.04 7.75 7.70 2asqA7 THR 76 H -0.21 0.16 0.21 -0.55 8.28 7.90 2asqA7 THR 76 HA -0.18 0.13 0.99 -0.75 4.39 4.57 2asqA7 THR 76 HB -0.15 0.02 0.08 -0.04 4.32 4.23 2asqA7 THR 76 HG23 -0.47 0.04 -0.11 -0.04 1.22 0.64 2asqA7 PRO 77 HA -0.17 0.14 0.38 -0.51 4.44 4.28 2asqA7 PRO 77 HB2 -0.09 0.04 -0.09 -0.04 2.28 2.10 2asqA7 PRO 77 HB3 -0.13 0.05 0.02 -0.04 2.02 1.92 2asqA7 PRO 77 HG2 -0.09 0.05 0.01 -0.04 2.03 1.96 2asqA7 PRO 77 HG3 -0.13 0.02 -0.04 -0.04 2.03 1.84 2asqA7 PRO 77 HD2 -0.08 0.10 0.12 -0.04 3.68 3.78 2asqA7 PRO 77 HD3 -0.10 0.09 0.25 -0.04 3.65 3.85 2asqA7 LYS 78 H -0.10 -0.01 -0.52 -0.55 8.42 7.24 2asqA7 LYS 78 HA -0.06 0.17 0.54 -0.75 4.32 4.23 2asqA7 LYS 78 HB2 -0.06 0.00 0.02 -0.04 1.87 1.79 2asqA7 LYS 78 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.61 2asqA7 LYS 78 HG2 -0.04 0.00 -0.01 -0.04 1.46 1.36 2asqA7 LYS 78 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.36 2asqA7 LYS 78 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 2asqA7 LYS 78 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 2asqA7 LYS 78 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2asqA7 LYS 78 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.92 2asqA7 GLU 79 H -0.12 0.29 -0.30 -0.55 8.60 7.91 2asqA7 GLU 79 HA -0.08 0.17 0.78 -0.75 4.29 4.41 2asqA7 GLU 79 HB2 -0.20 0.08 0.12 -0.04 2.09 2.05 2asqA7 GLU 79 HB3 -0.17 -0.02 0.14 -0.04 1.99 1.89 2asqA7 GLU 79 HG2 -0.14 0.07 -0.01 -0.04 2.34 2.22 2asqA7 GLU 79 HG3 -0.15 -0.11 -0.05 -0.04 2.34 1.99 2asqA7 LEU 80 H -0.03 0.16 0.13 -0.55 8.37 8.08 2asqA7 LEU 80 HA 0.08 0.04 0.31 -0.75 4.35 4.02 2asqA7 LEU 80 HB2 -0.06 0.24 -0.06 -0.04 1.64 1.71 2asqA7 LEU 80 HB3 0.33 0.04 0.08 -0.04 1.64 2.05 2asqA7 LEU 80 HG 0.04 -0.13 -0.25 -0.04 1.64 1.26 2asqA7 LEU 80 HD13 0.17 0.01 -0.11 -0.04 0.93 0.97 2asqA7 LEU 80 HD23 0.16 0.01 0.01 -0.04 0.89 1.03 2asqA7 GLY 81 H 0.01 0.02 -0.99 -0.55 8.43 6.92 2asqA7 GLY 81 HA2 0.03 0.06 0.16 -0.51 4.01 3.74 2asqA7 GLY 81 HA3 0.07 0.05 0.38 -0.51 4.01 4.00 2asqA7 MET 82 H -0.03 0.26 -0.17 -0.55 8.47 7.98 2asqA7 MET 82 HA 0.17 0.00 0.47 -0.75 4.52 4.41 2asqA7 MET 82 HB2 -0.27 0.08 0.10 -0.04 2.15 2.02 2asqA7 MET 82 HB3 -0.12 0.04 0.10 -0.04 2.03 2.01 2asqA7 MET 82 HG2 -0.10 0.05 -0.07 -0.04 2.63 2.47 2asqA7 MET 82 HG3 -0.59 -0.01 -0.04 -0.04 2.56 1.88 2asqA7 MET 82 HE3 -0.36 -0.01 -0.14 -0.04 2.10 1.56 2asqA7 GLU 83 H 0.13 0.08 0.16 -0.55 8.60 8.43 2asqA7 GLU 83 HA 0.03 0.21 0.84 -0.75 4.29 4.61 2asqA7 GLU 83 HB2 0.06 0.03 0.06 -0.04 2.09 2.20 2asqA7 GLU 83 HB3 0.03 -0.13 0.17 -0.04 1.99 2.02 2asqA7 GLU 83 HG2 0.03 0.03 -0.18 -0.04 2.34 2.19 2asqA7 GLU 83 HG3 0.06 0.17 -0.13 -0.04 2.34 2.40 2asqA7 GLU 84 H 0.03 0.13 0.13 -0.55 8.60 8.34 2asqA7 GLU 84 HA 0.02 0.02 0.56 -0.75 4.29 4.13 2asqA7 GLU 84 HB2 0.02 -0.00 0.13 -0.04 2.09 2.19 2asqA7 GLU 84 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 2asqA7 GLU 84 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2asqA7 GLU 84 HG3 0.01 0.08 -0.03 -0.04 2.34 2.36 2asqA7 GLU 85 H 0.01 0.35 0.36 -0.55 8.60 8.78 2asqA7 GLU 85 HA -0.02 0.14 0.43 -0.75 4.29 4.08 2asqA7 GLU 85 HB2 -0.01 0.05 -0.26 -0.04 2.09 1.83 2asqA7 GLU 85 HB3 -0.02 -0.01 0.23 -0.04 1.99 2.14 2asqA7 GLU 85 HG2 -0.11 0.02 0.01 -0.04 2.34 2.22 2asqA7 GLU 85 HG3 -0.04 -0.06 0.01 -0.04 2.34 2.21 2asqA7 ASP 86 H 0.05 0.13 -0.17 -0.55 8.40 7.87 2asqA7 ASP 86 HA 0.08 0.13 0.41 -0.75 4.63 4.50 2asqA7 ASP 86 HB2 0.12 0.30 0.02 -0.04 2.71 3.11 2asqA7 ASP 86 HB3 0.27 -0.03 -0.12 -0.04 2.70 2.78 2asqA7 VAL 87 H 0.08 0.13 0.16 -0.55 8.24 8.05 2asqA7 VAL 87 HA 0.07 0.30 0.90 -0.75 4.13 4.65 2asqA7 VAL 87 HB -0.02 -0.06 0.21 -0.04 2.12 2.20 2asqA7 VAL 87 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 2asqA7 VAL 87 HG23 0.01 0.02 -0.00 -0.04 0.95 0.94 2asqA7 ILE 88 H 0.11 0.78 0.37 -0.55 8.25 8.95 2asqA7 ILE 88 HA 0.23 0.20 1.07 -0.75 4.18 4.92 2asqA7 ILE 88 HB 0.23 -0.03 -0.14 -0.04 1.89 1.91 2asqA7 ILE 88 HG12 0.25 -0.01 -0.29 -0.04 1.49 1.40 2asqA7 ILE 88 HG13 0.26 0.12 -0.07 -0.04 1.21 1.48 2asqA7 ILE 88 HG23 0.13 0.00 -0.17 -0.04 0.93 0.84 2asqA7 ILE 88 HD13 0.09 -0.03 -0.17 -0.04 0.88 0.73 2asqA7 GLU 89 H 0.11 0.64 0.35 -0.55 8.60 9.15 2asqA7 GLU 89 HA -0.13 0.28 1.08 -0.75 4.29 4.76 2asqA7 GLU 89 HB2 0.13 -0.08 0.10 -0.04 2.09 2.21 2asqA7 GLU 89 HB3 -0.27 0.05 0.04 -0.04 1.99 1.77 2asqA7 GLU 89 HG2 0.03 0.11 -0.02 -0.04 2.34 2.42 2asqA7 GLU 89 HG3 0.02 -0.07 -0.34 -0.04 2.34 1.91 2asqA7 VAL 90 H -0.46 0.32 0.16 -0.55 8.24 7.70 2asqA7 VAL 90 HA -0.47 0.29 1.09 -0.75 4.13 4.29 2asqA7 VAL 90 HB -0.81 -0.01 -0.18 -0.04 2.12 1.08 2asqA7 VAL 90 HG13 -0.21 -0.00 -0.05 -0.04 0.97 0.66 2asqA7 VAL 90 HG23 -0.70 0.00 -0.25 -0.04 0.95 -0.03 2asqA7 TYR 91 H -0.15 0.69 0.32 -0.55 8.29 8.60 2asqA7 TYR 91 HA -0.06 0.15 0.91 -0.75 4.56 4.81 2asqA7 TYR 91 HB2 -0.04 0.00 -0.02 -0.04 3.06 2.96 2asqA7 TYR 91 HB3 -0.03 0.03 0.10 -0.04 2.98 3.04 2asqA7 TYR 91 HD2 -0.03 0.01 -0.07 -0.04 7.15 7.02 2asqA7 TYR 91 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 2asqA7 GLN 92 H 0.11 0.12 0.17 -0.55 8.47 8.31 2asqA7 GLN 92 HA 0.02 0.19 0.78 -0.75 4.36 4.60 2asqA7 GLN 92 HB2 0.03 -0.04 0.12 -0.04 2.15 2.21 2asqA7 GLN 92 HB3 0.04 -0.03 0.10 -0.04 2.02 2.08 2asqA7 GLN 92 HG2 0.02 0.18 -0.06 -0.04 2.40 2.51 2asqA7 GLN 92 HG3 0.02 0.13 0.18 -0.04 2.39 2.67 2asqA7 GLN 92 HE21 0.02 -0.05 0.02 -0.04 6.97 6.91 2asqA7 GLN 92 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 2asqA7 GLU 93 H 0.03 0.82 0.29 -0.55 8.60 9.19 2asqA7 GLU 93 HA 0.03 0.06 0.50 -0.75 4.29 4.13 2asqA7 GLU 93 HB2 0.03 0.06 0.06 -0.04 2.09 2.20 2asqA7 GLU 93 HB3 0.02 -0.24 0.03 -0.04 1.99 1.76 2asqA7 GLU 93 HG2 0.04 -0.03 -0.39 -0.04 2.34 1.91 2asqA7 GLU 93 HG3 0.04 0.27 -0.23 -0.04 2.34 2.38 2asqA7 GLN 94 H 0.01 0.11 0.15 -0.55 8.47 8.20 2asqA7 GLN 94 HA 0.01 0.17 0.42 -0.75 4.36 4.21 2asqA7 GLN 94 HB2 0.00 0.02 0.11 -0.04 2.15 2.24 2asqA7 GLN 94 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 2asqA7 GLN 94 HG2 0.00 0.04 -0.03 -0.04 2.40 2.38 2asqA7 GLN 94 HG3 0.00 0.02 0.04 -0.04 2.39 2.42 2asqA7 GLN 94 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 2asqA7 GLN 94 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2asqA7 THR 95 H 0.01 -0.03 -0.10 -0.55 8.28 7.61 2asqA7 THR 95 HA 0.01 0.14 0.43 -0.75 4.39 4.21 2asqA7 THR 95 HB 0.01 -0.06 -0.02 -0.04 4.32 4.22 2asqA7 THR 95 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 2asqA7 GLY 96 H 0.02 0.03 -0.20 -0.55 8.43 7.73 2asqA7 GLY 96 HA2 0.02 0.10 0.26 -0.51 4.01 3.88 2asqA7 GLY 96 HA3 0.01 0.28 0.80 -0.51 4.01 4.59 2asqA7 GLY 97 H 0.02 0.02 -0.36 -0.55 8.43 7.56 2asqA7 GLY 97 HA2 0.02 0.03 -0.09 -0.51 4.01 3.46 2asqA7 GLY 97 HA3 0.02 0.25 0.60 -0.51 4.01 4.37