============================================================================= 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 -2.081 -7.876 5.347 -99.200 -91.000 HIS 15 0.900 6.200 2.470 6.295 -99.200 -91.000 PHE 16 1.000 4.401 -0.897 -2.838 -99.200 -91.000 HIS 23 0.900 3.347 -14.269 -10.582 -99.200 -91.000 TYR 31 0.840 5.664 3.049 -6.123 -99.200 -91.000 PHE 44 1.000 8.366 -0.627 -9.373 -99.200 -91.000 PHE 46 1.000 14.345 -7.778 -2.329 -99.200 -91.000 HIS 55 0.900 12.145 -12.247 -10.005 -99.200 -91.000 TYR 71 0.840 17.077 4.170 -8.261 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2asqA2 TYR 21 H -0.08 0.18 0.14 -0.55 8.29 7.97 2asqA2 TYR 21 HA -0.02 -0.10 0.21 -0.75 4.56 3.91 2asqA2 TYR 21 HB2 -0.01 -0.06 -0.09 -0.04 3.06 2.86 2asqA2 TYR 21 HB3 -0.02 0.28 -0.03 -0.04 2.98 3.17 2asqA2 TYR 21 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 2asqA2 TYR 21 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2asqA2 ILE 22 H 0.10 0.28 0.16 -0.55 8.25 8.24 2asqA2 ILE 22 HA 0.04 -0.00 0.50 -0.75 4.18 3.96 2asqA2 ILE 22 HB -0.02 -0.05 0.01 -0.04 1.89 1.79 2asqA2 ILE 22 HG12 0.02 -0.07 0.02 -0.04 1.49 1.42 2asqA2 ILE 22 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.08 2asqA2 ILE 22 HG23 -0.00 0.01 -0.33 -0.04 0.93 0.57 2asqA2 ILE 22 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 2asqA2 LYS 23 H 0.03 0.02 0.34 -0.55 8.42 8.26 2asqA2 LYS 23 HA 0.08 0.64 1.10 -0.75 4.32 5.39 2asqA2 LYS 23 HB2 -0.02 -0.09 0.28 -0.04 1.87 2.00 2asqA2 LYS 23 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2asqA2 LYS 23 HG2 -0.24 -0.01 -0.01 -0.04 1.46 1.15 2asqA2 LYS 23 HG3 -0.00 0.07 -0.08 -0.04 1.46 1.40 2asqA2 LYS 23 HD2 0.00 -0.04 -0.10 -0.04 1.69 1.51 2asqA2 LYS 23 HD3 0.02 0.14 -0.13 -0.04 1.68 1.67 2asqA2 LYS 23 HE2 -0.12 -0.01 0.01 -0.04 2.99 2.83 2asqA2 LYS 23 HE3 -0.05 0.00 0.03 -0.04 2.99 2.93 2asqA2 LEU 24 H 0.19 0.45 0.28 -0.55 8.37 8.75 2asqA2 LEU 24 HA 0.14 0.17 0.81 -0.75 4.35 4.71 2asqA2 LEU 24 HB2 0.23 -0.03 0.02 -0.04 1.64 1.83 2asqA2 LEU 24 HB3 0.16 0.02 -0.22 -0.04 1.64 1.55 2asqA2 LEU 24 HG -0.00 0.02 -0.31 -0.04 1.64 1.31 2asqA2 LEU 24 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2asqA2 LEU 24 HD23 0.05 0.02 -0.23 -0.04 0.89 0.69 2asqA2 LYS 25 H 0.14 0.86 0.17 -0.55 8.42 9.04 2asqA2 LYS 25 HA 0.16 0.22 0.76 -0.75 4.32 4.71 2asqA2 LYS 25 HB2 0.09 0.10 0.25 -0.04 1.87 2.27 2asqA2 LYS 25 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.78 2asqA2 LYS 25 HG2 0.22 -0.04 -0.09 -0.04 1.46 1.51 2asqA2 LYS 25 HG3 0.19 0.01 -0.06 -0.04 1.46 1.55 2asqA2 LYS 25 HD2 0.16 -0.03 -0.05 -0.04 1.69 1.72 2asqA2 LYS 25 HD3 0.09 0.06 -0.05 -0.04 1.68 1.73 2asqA2 LYS 25 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.91 2asqA2 LYS 25 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2asqA2 VAL 26 H 0.06 0.80 0.38 -0.55 8.24 8.93 2asqA2 VAL 26 HA 0.03 0.34 0.75 -0.75 4.13 4.49 2asqA2 VAL 26 HB -0.01 -0.10 0.12 -0.04 2.12 2.09 2asqA2 VAL 26 HG13 -0.15 -0.02 -0.19 -0.04 0.97 0.58 2asqA2 VAL 26 HG23 -0.10 0.04 -0.11 -0.04 0.95 0.74 2asqA2 ILE 27 H -0.02 0.68 0.45 -0.55 8.25 8.80 2asqA2 ILE 27 HA -0.02 0.49 1.04 -0.75 4.18 4.93 2asqA2 ILE 27 HB -0.02 -0.10 0.11 -0.04 1.89 1.84 2asqA2 ILE 27 HG12 0.02 0.11 -0.12 -0.04 1.49 1.46 2asqA2 ILE 27 HG13 0.01 -0.05 -0.05 -0.04 1.21 1.09 2asqA2 ILE 27 HG23 0.00 0.03 -0.06 -0.04 0.93 0.85 2asqA2 ILE 27 HD13 0.00 0.02 -0.17 -0.04 0.88 0.69 2asqA2 GLY 28 H -0.03 0.31 0.23 -0.55 8.43 8.40 2asqA2 GLY 28 HA2 -0.18 0.30 0.95 -0.51 4.01 4.57 2asqA2 GLY 28 HA3 -0.05 0.00 0.37 -0.51 4.01 3.82 2asqA2 GLN 29 H 0.03 0.24 0.23 -0.55 8.47 8.42 2asqA2 GLN 29 HA 0.16 0.14 0.43 -0.75 4.36 4.34 2asqA2 GLN 29 HB2 0.30 0.02 0.18 -0.04 2.15 2.61 2asqA2 GLN 29 HB3 0.10 0.01 0.11 -0.04 2.02 2.19 2asqA2 GLN 29 HG2 0.07 0.01 0.05 -0.04 2.40 2.48 2asqA2 GLN 29 HG3 0.06 0.03 0.00 -0.04 2.39 2.43 2asqA2 GLN 29 HE21 0.06 0.00 0.24 -0.04 6.97 7.23 2asqA2 GLN 29 HE22 0.05 0.01 0.06 -0.04 7.69 7.78 2asqA2 ASP 30 H 0.02 0.00 -0.31 -0.55 8.40 7.57 2asqA2 ASP 30 HA 0.02 0.20 0.58 -0.75 4.63 4.68 2asqA2 ASP 30 HB2 0.01 0.07 0.12 -0.04 2.71 2.87 2asqA2 ASP 30 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2asqA2 SER 31 H 0.02 0.29 -0.76 -0.55 8.46 7.47 2asqA2 SER 31 HA 0.01 0.08 0.27 -0.75 4.49 4.10 2asqA2 SER 31 HB2 0.01 0.18 0.08 -0.04 3.95 4.17 2asqA2 SER 31 HB3 0.01 -0.04 0.16 -0.04 3.93 4.02 2asqA2 SER 32 H -0.01 -0.10 -0.18 -0.55 8.46 7.63 2asqA2 SER 32 HA -0.02 0.19 0.60 -0.75 4.49 4.51 2asqA2 SER 32 HB2 -0.02 0.08 -0.07 -0.04 3.95 3.90 2asqA2 SER 32 HB3 -0.01 0.07 -0.03 -0.04 3.93 3.93 2asqA2 GLU 33 H -0.04 0.19 0.14 -0.55 8.60 8.34 2asqA2 GLU 33 HA -0.04 0.28 0.95 -0.75 4.29 4.73 2asqA2 GLU 33 HB2 -0.07 -0.03 0.14 -0.04 2.09 2.09 2asqA2 GLU 33 HB3 -0.10 -0.01 -0.04 -0.04 1.99 1.80 2asqA2 GLU 33 HG2 -0.02 0.10 -0.27 -0.04 2.34 2.10 2asqA2 GLU 33 HG3 -0.03 0.05 -0.16 -0.04 2.34 2.17 2asqA2 ILE 34 H -0.04 0.56 0.23 -0.55 8.25 8.45 2asqA2 ILE 34 HA -0.09 0.15 0.96 -0.75 4.18 4.45 2asqA2 ILE 34 HB -0.00 -0.02 0.10 -0.04 1.89 1.92 2asqA2 ILE 34 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 2asqA2 ILE 34 HG13 -0.02 -0.09 -0.41 -0.04 1.21 0.65 2asqA2 ILE 34 HG23 -0.05 0.05 0.01 -0.04 0.93 0.90 2asqA2 ILE 34 HD13 0.02 -0.00 -0.08 -0.04 0.88 0.78 2asqA2 HIS 35 H -0.00 0.13 0.15 -0.55 8.41 8.15 2asqA2 HIS 35 HA 0.06 0.16 0.70 -0.75 4.63 4.80 2asqA2 HIS 35 HB2 0.03 0.01 0.09 -0.04 3.26 3.35 2asqA2 HIS 35 HB3 0.07 -0.02 -0.05 -0.04 3.20 3.17 2asqA2 HIS 35 HD2 0.06 0.03 -0.13 -0.04 6.97 6.87 2asqA2 HIS 35 HE1 0.02 0.01 -0.04 -0.04 7.75 7.71 2asqA2 PHE 36 H 0.29 0.11 0.12 -0.55 8.34 8.30 2asqA2 PHE 36 HA 0.10 0.15 0.84 -0.75 4.62 4.96 2asqA2 PHE 36 HB2 0.08 0.41 0.03 -0.04 3.15 3.62 2asqA2 PHE 36 HB3 0.04 -0.15 0.08 -0.04 3.06 2.99 2asqA2 PHE 36 HD2 0.03 -0.04 -0.03 -0.04 7.28 7.19 2asqA2 PHE 36 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 2asqA2 PHE 36 HZ 0.22 0.05 -0.02 -0.04 7.32 7.53 2asqA2 LYS 37 H 0.34 0.21 0.04 -0.55 8.42 8.46 2asqA2 LYS 37 HA 0.12 0.22 0.83 -0.75 4.32 4.74 2asqA2 LYS 37 HB2 0.15 -0.02 0.09 -0.04 1.87 2.06 2asqA2 LYS 37 HB3 0.12 0.01 0.08 -0.04 1.79 1.96 2asqA2 LYS 37 HG2 0.24 0.02 -0.08 -0.04 1.46 1.60 2asqA2 LYS 37 HG3 0.11 -0.02 -0.11 -0.04 1.46 1.40 2asqA2 LYS 37 HD2 0.25 -0.00 -0.04 -0.04 1.69 1.85 2asqA2 LYS 37 HD3 0.13 0.01 -0.04 -0.04 1.68 1.73 2asqA2 LYS 37 HE2 0.07 -0.00 -0.05 -0.04 2.99 2.97 2asqA2 LYS 37 HE3 0.11 -0.01 -0.02 -0.04 2.99 3.03 2asqA2 VAL 38 H 0.00 0.70 0.16 -0.55 8.24 8.55 2asqA2 VAL 38 HA -0.15 0.19 0.92 -0.75 4.13 4.33 2asqA2 VAL 38 HB -0.21 -0.04 0.04 -0.04 2.12 1.88 2asqA2 VAL 38 HG13 -0.44 -0.01 -0.24 -0.04 0.97 0.24 2asqA2 VAL 38 HG23 -0.12 0.06 -0.16 -0.04 0.95 0.70 2asqA2 LYS 39 H -0.16 0.21 0.17 -0.55 8.42 8.08 2asqA2 LYS 39 HA -0.11 0.14 0.94 -0.75 4.32 4.54 2asqA2 LYS 39 HB2 -0.41 0.06 -0.13 -0.04 1.87 1.35 2asqA2 LYS 39 HB3 -0.18 -0.05 -0.00 -0.04 1.79 1.51 2asqA2 LYS 39 HG2 -0.10 0.04 -0.18 -0.04 1.46 1.18 2asqA2 LYS 39 HG3 -0.14 0.01 0.05 -0.04 1.46 1.35 2asqA2 LYS 39 HD2 -0.46 0.02 -0.06 -0.04 1.69 1.15 2asqA2 LYS 39 HD3 -0.15 -0.01 -0.08 -0.04 1.68 1.40 2asqA2 LYS 39 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2asqA2 LYS 39 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 2asqA2 MET 40 H -0.05 0.19 0.08 -0.55 8.47 8.15 2asqA2 MET 40 HA -0.07 0.07 0.55 -0.75 4.52 4.32 2asqA2 MET 40 HB2 -0.04 0.02 0.06 -0.04 2.15 2.15 2asqA2 MET 40 HB3 -0.03 0.03 0.21 -0.04 2.03 2.21 2asqA2 MET 40 HG2 -0.04 0.02 -0.11 -0.04 2.63 2.45 2asqA2 MET 40 HG3 -0.07 -0.11 -0.20 -0.04 2.56 2.14 2asqA2 MET 40 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.99 2asqA2 THR 41 H -0.07 0.35 0.26 -0.55 8.28 8.28 2asqA2 THR 41 HA -0.02 0.10 0.49 -0.75 4.39 4.20 2asqA2 THR 41 HB -0.05 -0.05 -0.07 -0.04 4.32 4.10 2asqA2 THR 41 HG23 -0.02 0.00 -0.03 -0.04 1.22 1.13 2asqA2 THR 42 H -0.06 0.17 0.21 -0.55 8.28 8.05 2asqA2 THR 42 HA 0.02 0.13 0.71 -0.75 4.39 4.50 2asqA2 THR 42 HB -0.04 0.08 0.04 -0.04 4.32 4.35 2asqA2 THR 42 HG23 -0.03 0.00 0.07 -0.04 1.22 1.22 2asqA2 HIS 43 H 0.13 0.12 0.22 -0.55 8.41 8.34 2asqA2 HIS 43 HA -0.05 0.14 0.55 -0.75 4.63 4.51 2asqA2 HIS 43 HB2 -0.04 -0.03 0.22 -0.04 3.26 3.37 2asqA2 HIS 43 HB3 -0.04 -0.07 0.14 -0.04 3.20 3.18 2asqA2 HIS 43 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 2asqA2 HIS 43 HE1 -0.00 -0.01 0.05 -0.04 7.75 7.74 2asqA2 LEU 44 H -0.11 0.80 0.36 -0.55 8.37 8.87 2asqA2 LEU 44 HA -0.15 0.06 0.39 -0.75 4.35 3.90 2asqA2 LEU 44 HB2 -0.08 0.21 0.01 -0.04 1.64 1.74 2asqA2 LEU 44 HB3 -0.15 -0.04 -0.00 -0.04 1.64 1.41 2asqA2 LEU 44 HG -0.15 -0.06 -0.25 -0.04 1.64 1.15 2asqA2 LEU 44 HD13 -0.14 0.01 -0.30 -0.04 0.93 0.46 2asqA2 LEU 44 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.54 2asqA2 LYS 45 H 0.03 0.20 -0.40 -0.55 8.42 7.70 2asqA2 LYS 45 HA -0.05 0.08 0.47 -0.75 4.32 4.07 2asqA2 LYS 45 HB2 0.00 -0.01 0.13 -0.04 1.87 1.95 2asqA2 LYS 45 HB3 0.05 0.21 0.28 -0.04 1.79 2.28 2asqA2 LYS 45 HG2 0.03 0.09 0.06 -0.04 1.46 1.60 2asqA2 LYS 45 HG3 0.02 -0.09 -0.04 -0.04 1.46 1.30 2asqA2 LYS 45 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 2asqA2 LYS 45 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 2asqA2 LYS 45 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 2asqA2 LYS 45 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2asqA2 LYS 46 H -0.02 0.40 -0.28 -0.55 8.42 7.96 2asqA2 LYS 46 HA -0.03 0.07 0.43 -0.75 4.32 4.04 2asqA2 LYS 46 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 2asqA2 LYS 46 HB3 -0.06 0.11 0.03 -0.04 1.79 1.83 2asqA2 LYS 46 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 2asqA2 LYS 46 HG3 -0.03 -0.00 -0.02 -0.04 1.46 1.36 2asqA2 LYS 46 HD2 -0.02 -0.04 0.08 -0.04 1.69 1.67 2asqA2 LYS 46 HD3 -0.02 0.00 0.04 -0.04 1.68 1.66 2asqA2 LYS 46 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 2asqA2 LYS 46 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2asqA2 LEU 47 H -0.14 0.17 -0.41 -0.55 8.37 7.45 2asqA2 LEU 47 HA -0.17 0.08 0.39 -0.75 4.35 3.89 2asqA2 LEU 47 HB2 -0.36 -0.02 0.03 -0.04 1.64 1.25 2asqA2 LEU 47 HB3 -0.29 0.22 0.16 -0.04 1.64 1.69 2asqA2 LEU 47 HG -0.49 -0.02 -0.14 -0.04 1.64 0.95 2asqA2 LEU 47 HD13 -0.80 -0.00 -0.10 -0.04 0.93 -0.02 2asqA2 LEU 47 HD23 -0.48 0.00 -0.19 -0.04 0.89 0.18 2asqA2 LYS 48 H -0.22 0.38 -0.21 -0.55 8.42 7.82 2asqA2 LYS 48 HA -0.85 0.06 0.35 -0.75 4.32 3.13 2asqA2 LYS 48 HB2 -0.08 0.08 0.19 -0.04 1.87 2.02 2asqA2 LYS 48 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 2asqA2 LYS 48 HG2 -0.53 -0.04 0.00 -0.04 1.46 0.85 2asqA2 LYS 48 HG3 -0.31 0.23 0.05 -0.04 1.46 1.39 2asqA2 LYS 48 HD2 -0.07 0.08 -0.29 -0.04 1.69 1.37 2asqA2 LYS 48 HD3 -0.05 -0.11 -0.08 -0.04 1.68 1.40 2asqA2 LYS 48 HE2 0.10 -0.06 0.03 -0.04 2.99 3.02 2asqA2 LYS 48 HE3 0.20 -0.03 0.06 -0.04 2.99 3.19 2asqA2 GLU 49 H -0.02 0.54 -0.05 -0.55 8.60 8.52 2asqA2 GLU 49 HA 0.09 0.02 0.42 -0.75 4.29 4.06 2asqA2 GLU 49 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 2asqA2 GLU 49 HB3 0.03 -0.02 0.13 -0.04 1.99 2.09 2asqA2 GLU 49 HG2 -0.01 0.27 0.24 -0.04 2.34 2.80 2asqA2 GLU 49 HG3 0.01 0.06 0.11 -0.04 2.34 2.48 2asqA2 SER 50 H 0.04 0.48 -0.18 -0.55 8.46 8.25 2asqA2 SER 50 HA 0.06 0.03 0.37 -0.75 4.49 4.19 2asqA2 SER 50 HB2 0.11 0.07 0.12 -0.04 3.95 4.20 2asqA2 SER 50 HB3 0.10 -0.03 0.05 -0.04 3.93 4.00 2asqA2 TYR 51 H 0.26 0.41 -0.37 -0.55 8.29 8.04 2asqA2 TYR 51 HA 0.13 0.05 0.46 -0.75 4.56 4.45 2asqA2 TYR 51 HB2 0.36 0.13 0.11 -0.04 3.06 3.62 2asqA2 TYR 51 HB3 0.39 0.06 0.05 -0.04 2.98 3.45 2asqA2 TYR 51 HD2 -0.02 0.00 -0.13 -0.04 7.15 6.97 2asqA2 TYR 51 HE2 -0.22 0.01 -0.09 -0.04 6.85 6.50 2asqA2 CYS 52 H 0.27 0.39 -0.21 -0.55 8.50 8.40 2asqA2 CYS 52 HA 0.15 -0.01 0.38 -0.75 4.58 4.35 2asqA2 CYS 52 HB2 0.12 0.09 0.13 -0.04 2.97 3.27 2asqA2 CYS 52 HB3 0.10 0.23 -0.20 -0.04 2.97 3.06 2asqA2 GLN 53 H 0.07 0.51 -0.16 -0.55 8.47 8.34 2asqA2 GLN 53 HA 0.02 0.06 0.40 -0.75 4.36 4.09 2asqA2 GLN 53 HB2 0.03 0.11 0.12 -0.04 2.15 2.37 2asqA2 GLN 53 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2asqA2 GLN 53 HG2 0.02 -0.04 0.01 -0.04 2.40 2.36 2asqA2 GLN 53 HG3 0.04 0.19 0.07 -0.04 2.39 2.66 2asqA2 GLN 53 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 2asqA2 GLN 53 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 2asqA2 ARG 54 H -0.02 0.35 -0.35 -0.55 8.46 7.89 2asqA2 ARG 54 HA -0.06 0.03 0.45 -0.75 4.34 4.00 2asqA2 ARG 54 HB2 -0.07 -0.02 0.12 -0.04 1.90 1.89 2asqA2 ARG 54 HB3 -0.25 0.11 0.23 -0.04 1.80 1.85 2asqA2 ARG 54 HG2 -0.34 -0.04 -0.04 -0.04 1.67 1.20 2asqA2 ARG 54 HG3 -0.19 0.03 -0.23 -0.04 1.67 1.23 2asqA2 ARG 54 HD2 -0.07 0.00 0.04 -0.04 3.22 3.16 2asqA2 ARG 54 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 2asqA2 GLN 55 H -0.15 0.51 -0.12 -0.55 8.47 8.15 2asqA2 GLN 55 HA -0.13 0.05 0.49 -0.75 4.36 4.02 2asqA2 GLN 55 HB2 -0.06 0.03 0.06 -0.04 2.15 2.14 2asqA2 GLN 55 HB3 -0.07 -0.06 0.05 -0.04 2.02 1.91 2asqA2 GLN 55 HG2 -0.62 0.24 0.05 -0.04 2.40 2.02 2asqA2 GLN 55 HG3 -0.13 -0.10 -0.06 -0.04 2.39 2.06 2asqA2 GLN 55 HE21 -0.05 -0.04 -0.04 -0.04 6.97 6.80 2asqA2 GLN 55 HE22 -0.09 -0.02 -0.04 -0.04 7.69 7.49 2asqA2 GLY 56 H -0.04 0.18 -0.62 -0.55 8.43 7.40 2asqA2 GLY 56 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2asqA2 GLY 56 HA3 -0.02 0.03 0.47 -0.51 4.01 3.99 2asqA2 VAL 57 H 0.01 0.63 0.07 -0.55 8.24 8.40 2asqA2 VAL 57 HA 0.01 0.21 0.90 -0.75 4.13 4.49 2asqA2 VAL 57 HB 0.03 0.03 0.05 -0.04 2.12 2.18 2asqA2 VAL 57 HG13 0.00 0.01 -0.23 -0.04 0.97 0.72 2asqA2 VAL 57 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.87 2asqA2 PRO 58 HA 0.03 0.04 0.45 -0.51 4.44 4.45 2asqA2 PRO 58 HB2 0.03 0.14 0.00 -0.04 2.28 2.40 2asqA2 PRO 58 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 2asqA2 PRO 58 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 2asqA2 PRO 58 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2asqA2 PRO 58 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2asqA2 PRO 58 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 2asqA2 MET 59 H 0.04 0.11 0.15 -0.55 8.47 8.22 2asqA2 MET 59 HA 0.09 0.04 0.48 -0.75 4.52 4.37 2asqA2 MET 59 HB2 0.05 0.03 0.14 -0.04 2.15 2.33 2asqA2 MET 59 HB3 0.04 0.04 0.11 -0.04 2.03 2.17 2asqA2 MET 59 HG2 0.04 0.00 0.02 -0.04 2.63 2.65 2asqA2 MET 59 HG3 0.05 0.04 -0.12 -0.04 2.56 2.48 2asqA2 MET 59 HE3 0.05 0.00 0.02 -0.04 2.10 2.13 2asqA2 ASN 60 H 0.11 0.13 0.17 -0.55 8.53 8.40 2asqA2 ASN 60 HA 0.08 0.04 0.31 -0.75 4.76 4.44 2asqA2 ASN 60 HB2 0.04 0.01 -0.46 -0.04 2.88 2.44 2asqA2 ASN 60 HB3 0.04 0.02 0.15 -0.04 2.79 2.96 2asqA2 ASN 60 HD21 0.03 -0.01 0.07 -0.04 7.03 7.09 2asqA2 ASN 60 HD22 0.03 -0.03 0.02 -0.04 7.74 7.72 2asqA2 SER 61 H 0.06 0.18 -0.29 -0.55 8.46 7.86 2asqA2 SER 61 HA 0.02 0.08 0.47 -0.75 4.49 4.31 2asqA2 SER 61 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 2asqA2 SER 61 HB3 0.03 0.07 -0.04 -0.04 3.93 3.95 2asqA2 LEU 62 H 0.04 0.01 0.02 -0.55 8.37 7.89 2asqA2 LEU 62 HA -0.08 0.22 0.99 -0.75 4.35 4.73 2asqA2 LEU 62 HB2 -0.19 -0.05 -0.01 -0.04 1.64 1.35 2asqA2 LEU 62 HB3 -0.40 0.03 -0.11 -0.04 1.64 1.11 2asqA2 LEU 62 HG 0.01 -0.02 -0.19 -0.04 1.64 1.39 2asqA2 LEU 62 HD13 0.08 0.01 -0.14 -0.04 0.93 0.83 2asqA2 LEU 62 HD23 -0.04 0.02 -0.24 -0.04 0.89 0.59 2asqA2 ARG 63 H -0.12 0.91 0.27 -0.55 8.46 8.97 2asqA2 ARG 63 HA 0.01 0.14 0.95 -0.75 4.34 4.68 2asqA2 ARG 63 HB2 0.05 0.01 -0.09 -0.04 1.90 1.84 2asqA2 ARG 63 HB3 0.02 -0.00 -0.10 -0.04 1.80 1.68 2asqA2 ARG 63 HG2 0.03 0.16 -0.20 -0.04 1.67 1.62 2asqA2 ARG 63 HG3 0.11 -0.07 -0.03 -0.04 1.67 1.63 2asqA2 ARG 63 HD2 0.05 0.01 -0.12 -0.04 3.22 3.11 2asqA2 ARG 63 HD3 0.03 -0.06 -0.14 -0.04 3.22 3.01 2asqA2 PHE 64 H 0.24 0.18 0.14 -0.55 8.34 8.35 2asqA2 PHE 64 HA -0.02 0.29 0.93 -0.75 4.62 5.07 2asqA2 PHE 64 HB2 0.00 -0.06 0.16 -0.04 3.15 3.21 2asqA2 PHE 64 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 2asqA2 PHE 64 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 2asqA2 PHE 64 HE2 -0.28 0.01 -0.07 -0.04 7.38 7.00 2asqA2 PHE 64 HZ 0.22 0.04 -0.05 -0.04 7.32 7.49 2asqA2 LEU 65 H 0.10 0.96 0.39 -0.55 8.37 9.27 2asqA2 LEU 65 HA 0.16 0.32 0.97 -0.75 4.35 5.04 2asqA2 LEU 65 HB2 0.15 -0.04 0.03 -0.04 1.64 1.73 2asqA2 LEU 65 HB3 0.12 -0.08 -0.19 -0.04 1.64 1.45 2asqA2 LEU 65 HG 0.17 0.07 -0.36 -0.04 1.64 1.48 2asqA2 LEU 65 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 2asqA2 LEU 65 HD23 0.10 0.02 -0.44 -0.04 0.89 0.54 2asqA2 PHE 66 H 0.22 1.07 0.24 -0.55 8.34 9.32 2asqA2 PHE 66 HA 0.05 0.16 0.95 -0.75 4.62 5.03 2asqA2 PHE 66 HB2 0.05 -0.02 -0.12 -0.04 3.15 3.02 2asqA2 PHE 66 HB3 0.06 0.01 0.07 -0.04 3.06 3.15 2asqA2 PHE 66 HD2 0.03 0.03 -0.02 -0.04 7.28 7.28 2asqA2 PHE 66 HE2 0.00 0.04 -0.17 -0.04 7.38 7.21 2asqA2 PHE 66 HZ 0.00 0.07 -0.27 -0.04 7.32 7.07 2asqA2 GLU 67 H -0.23 0.23 0.10 -0.55 8.60 8.16 2asqA2 GLU 67 HA -0.17 0.07 0.32 -0.75 4.29 3.75 2asqA2 GLU 67 HB2 -0.22 0.18 -0.09 -0.04 2.09 1.91 2asqA2 GLU 67 HB3 -0.14 0.02 0.24 -0.04 1.99 2.06 2asqA2 GLU 67 HG2 -0.40 -0.00 0.06 -0.04 2.34 1.95 2asqA2 GLU 67 HG3 -1.09 -0.00 -0.14 -0.04 2.34 1.07 2asqA2 GLY 68 H 0.01 0.03 -0.31 -0.55 8.43 7.62 2asqA2 GLY 68 HA2 0.04 -0.01 0.21 -0.51 4.01 3.74 2asqA2 GLY 68 HA3 0.01 0.17 0.49 -0.51 4.01 4.17 2asqA2 GLN 69 H 0.07 0.33 -0.67 -0.55 8.47 7.65 2asqA2 GLN 69 HA 0.07 0.16 0.84 -0.75 4.36 4.68 2asqA2 GLN 69 HB2 0.18 0.04 0.01 -0.04 2.15 2.34 2asqA2 GLN 69 HB3 0.12 -0.04 0.06 -0.04 2.02 2.13 2asqA2 GLN 69 HG2 0.05 -0.00 -0.27 -0.04 2.40 2.14 2asqA2 GLN 69 HG3 0.09 0.06 0.01 -0.04 2.39 2.52 2asqA2 GLN 69 HE21 0.03 0.07 -0.04 -0.04 6.97 6.99 2asqA2 GLN 69 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 2asqA2 ARG 70 H 0.08 0.14 0.13 -0.55 8.46 8.25 2asqA2 ARG 70 HA 0.12 0.29 0.80 -0.75 4.34 4.79 2asqA2 ARG 70 HB2 0.07 0.04 0.00 -0.04 1.90 1.96 2asqA2 ARG 70 HB3 0.06 0.00 -0.00 -0.04 1.80 1.82 2asqA2 ARG 70 HG2 0.04 -0.04 0.11 -0.04 1.67 1.74 2asqA2 ARG 70 HG3 0.00 -0.03 -0.18 -0.04 1.67 1.43 2asqA2 ARG 70 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 2asqA2 ARG 70 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 2asqA2 ILE 71 H 0.13 0.74 0.29 -0.55 8.25 8.86 2asqA2 ILE 71 HA 0.07 0.02 0.53 -0.75 4.18 4.04 2asqA2 ILE 71 HB 0.08 -0.03 0.14 -0.04 1.89 2.04 2asqA2 ILE 71 HG12 0.16 0.07 -0.21 -0.04 1.49 1.47 2asqA2 ILE 71 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.03 2asqA2 ILE 71 HG23 -0.08 -0.00 -0.21 -0.04 0.93 0.60 2asqA2 ILE 71 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 2asqA2 ALA 72 H -0.51 0.15 0.20 -0.55 8.40 7.69 2asqA2 ALA 72 HA -0.15 0.18 0.61 -0.75 4.34 4.22 2asqA2 ALA 72 HB3 -0.67 -0.00 0.10 -0.04 1.41 0.80 2asqA2 ASP 73 H -0.06 0.21 0.18 -0.55 8.40 8.18 2asqA2 ASP 73 HA -0.01 0.09 0.44 -0.75 4.63 4.40 2asqA2 ASP 73 HB2 0.00 0.02 0.15 -0.04 2.71 2.84 2asqA2 ASP 73 HB3 0.03 0.03 0.07 -0.04 2.70 2.79 2asqA2 ASN 74 H -0.02 0.04 -0.15 -0.55 8.53 7.86 2asqA2 ASN 74 HA 0.28 0.18 0.64 -0.75 4.76 5.10 2asqA2 ASN 74 HB2 0.12 0.06 0.13 -0.04 2.88 3.15 2asqA2 ASN 74 HB3 0.07 -0.00 0.06 -0.04 2.79 2.88 2asqA2 ASN 74 HD21 0.07 0.03 0.00 -0.04 7.03 7.10 2asqA2 ASN 74 HD22 0.10 0.02 -0.04 -0.04 7.74 7.78 2asqA2 HIS 75 H 0.02 0.15 -0.68 -0.55 8.41 7.35 2asqA2 HIS 75 HA -0.13 0.12 0.62 -0.75 4.63 4.48 2asqA2 HIS 75 HB2 -0.09 0.24 0.08 -0.04 3.26 3.46 2asqA2 HIS 75 HB3 -0.13 0.07 -0.04 -0.04 3.20 3.07 2asqA2 HIS 75 HD2 -0.04 0.00 -0.26 -0.04 6.97 6.63 2asqA2 HIS 75 HE1 0.02 0.10 0.03 -0.04 7.75 7.86 2asqA2 THR 76 H -0.17 0.17 0.20 -0.55 8.28 7.93 2asqA2 THR 76 HA -0.21 0.17 0.94 -0.75 4.39 4.53 2asqA2 THR 76 HB -0.16 0.04 0.06 -0.04 4.32 4.22 2asqA2 THR 76 HG23 -0.45 0.04 -0.21 -0.04 1.22 0.56 2asqA2 PRO 77 HA -0.19 0.12 0.39 -0.51 4.44 4.26 2asqA2 PRO 77 HB2 -0.10 0.02 -0.09 -0.04 2.28 2.07 2asqA2 PRO 77 HB3 -0.14 0.04 0.00 -0.04 2.02 1.89 2asqA2 PRO 77 HG2 -0.11 0.07 0.00 -0.04 2.03 1.94 2asqA2 PRO 77 HG3 -0.15 0.03 -0.02 -0.04 2.03 1.85 2asqA2 PRO 77 HD2 -0.11 0.08 0.13 -0.04 3.68 3.74 2asqA2 PRO 77 HD3 -0.14 0.18 0.24 -0.04 3.65 3.89 2asqA2 LYS 78 H -0.12 -0.05 -0.57 -0.55 8.42 7.13 2asqA2 LYS 78 HA -0.06 0.15 0.51 -0.75 4.32 4.17 2asqA2 LYS 78 HB2 -0.06 0.01 0.02 -0.04 1.87 1.79 2asqA2 LYS 78 HB3 -0.08 -0.07 0.00 -0.04 1.79 1.60 2asqA2 LYS 78 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.34 2asqA2 LYS 78 HG3 -0.05 0.01 -0.19 -0.04 1.46 1.19 2asqA2 LYS 78 HD2 -0.03 0.00 0.02 -0.04 1.69 1.65 2asqA2 LYS 78 HD3 -0.04 0.05 0.12 -0.04 1.68 1.76 2asqA2 LYS 78 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2asqA2 LYS 78 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.92 2asqA2 GLU 79 H -0.13 0.12 -0.20 -0.55 8.60 7.85 2asqA2 GLU 79 HA -0.08 0.25 0.77 -0.75 4.29 4.48 2asqA2 GLU 79 HB2 -0.14 -0.08 0.18 -0.04 2.09 2.01 2asqA2 GLU 79 HB3 -0.12 0.03 0.04 -0.04 1.99 1.90 2asqA2 GLU 79 HG2 -0.20 0.22 0.16 -0.04 2.34 2.49 2asqA2 GLU 79 HG3 -0.33 0.03 -0.04 -0.04 2.34 1.96 2asqA2 LEU 80 H -0.09 0.16 0.09 -0.55 8.37 7.97 2asqA2 LEU 80 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2asqA2 LEU 80 HB2 -0.22 0.25 0.05 -0.04 1.64 1.69 2asqA2 LEU 80 HB3 0.10 0.03 -0.03 -0.04 1.64 1.70 2asqA2 LEU 80 HG -0.29 -0.12 -0.20 -0.04 1.64 0.99 2asqA2 LEU 80 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.61 2asqA2 LEU 80 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 2asqA2 GLY 81 H -0.02 0.46 -0.96 -0.55 8.43 7.36 2asqA2 GLY 81 HA2 0.04 0.05 0.15 -0.51 4.01 3.73 2asqA2 GLY 81 HA3 0.10 0.16 0.80 -0.51 4.01 4.56 2asqA2 MET 82 H -0.04 0.21 0.05 -0.55 8.47 8.14 2asqA2 MET 82 HA 0.18 0.01 0.45 -0.75 4.52 4.40 2asqA2 MET 82 HB2 -0.13 0.23 0.20 -0.04 2.15 2.41 2asqA2 MET 82 HB3 -0.09 -0.02 -0.05 -0.04 2.03 1.83 2asqA2 MET 82 HG2 -0.57 -0.01 -0.04 -0.04 2.63 1.97 2asqA2 MET 82 HG3 -0.58 0.01 -0.02 -0.04 2.56 1.93 2asqA2 MET 82 HE3 -0.52 -0.01 -0.13 -0.04 2.10 1.40 2asqA2 GLU 83 H 0.12 0.13 0.19 -0.55 8.60 8.49 2asqA2 GLU 83 HA 0.03 0.18 0.84 -0.75 4.29 4.58 2asqA2 GLU 83 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 2asqA2 GLU 83 HB3 0.04 -0.02 0.11 -0.04 1.99 2.07 2asqA2 GLU 83 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 2asqA2 GLU 83 HG3 0.04 0.10 -0.36 -0.04 2.34 2.08 2asqA2 GLU 84 H 0.03 0.12 0.13 -0.55 8.60 8.33 2asqA2 GLU 84 HA 0.03 -0.07 0.52 -0.75 4.29 4.01 2asqA2 GLU 84 HB2 0.01 0.00 0.13 -0.04 2.09 2.20 2asqA2 GLU 84 HB3 0.02 0.04 0.11 -0.04 1.99 2.11 2asqA2 GLU 84 HG2 0.00 0.02 0.03 -0.04 2.34 2.35 2asqA2 GLU 84 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 2asqA2 GLU 85 H 0.03 -0.04 0.35 -0.55 8.60 8.40 2asqA2 GLU 85 HA 0.06 0.03 0.44 -0.75 4.29 4.07 2asqA2 GLU 85 HB2 0.03 0.14 -0.08 -0.04 2.09 2.14 2asqA2 GLU 85 HB3 0.05 0.00 0.23 -0.04 1.99 2.24 2asqA2 GLU 85 HG2 0.01 -0.09 -0.03 -0.04 2.34 2.19 2asqA2 GLU 85 HG3 0.02 0.01 0.00 -0.04 2.34 2.33 2asqA2 ASP 86 H 0.09 0.35 0.15 -0.55 8.40 8.45 2asqA2 ASP 86 HA 0.09 0.19 0.66 -0.75 4.63 4.81 2asqA2 ASP 86 HB2 0.13 0.30 0.10 -0.04 2.71 3.20 2asqA2 ASP 86 HB3 0.22 -0.05 0.01 -0.04 2.70 2.84 2asqA2 VAL 87 H 0.13 0.19 0.20 -0.55 8.24 8.21 2asqA2 VAL 87 HA 0.10 0.25 1.07 -0.75 4.13 4.80 2asqA2 VAL 87 HB 0.01 -0.07 0.10 -0.04 2.12 2.12 2asqA2 VAL 87 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2asqA2 VAL 87 HG23 0.04 0.01 -0.15 -0.04 0.95 0.82 2asqA2 ILE 88 H 0.10 0.86 0.23 -0.55 8.25 8.90 2asqA2 ILE 88 HA 0.19 0.18 0.94 -0.75 4.18 4.73 2asqA2 ILE 88 HB 0.21 -0.02 -0.21 -0.04 1.89 1.83 2asqA2 ILE 88 HG12 0.17 0.01 -0.30 -0.04 1.49 1.34 2asqA2 ILE 88 HG13 0.21 0.14 -0.06 -0.04 1.21 1.46 2asqA2 ILE 88 HG23 0.17 -0.03 -0.31 -0.04 0.93 0.72 2asqA2 ILE 88 HD13 0.10 -0.03 -0.17 -0.04 0.88 0.74 2asqA2 GLU 89 H 0.08 0.62 0.36 -0.55 8.60 9.12 2asqA2 GLU 89 HA -0.13 0.31 1.12 -0.75 4.29 4.83 2asqA2 GLU 89 HB2 0.05 -0.08 0.12 -0.04 2.09 2.14 2asqA2 GLU 89 HB3 -0.28 0.05 0.05 -0.04 1.99 1.76 2asqA2 GLU 89 HG2 -0.01 0.11 -0.01 -0.04 2.34 2.38 2asqA2 GLU 89 HG3 0.03 -0.08 -0.12 -0.04 2.34 2.13 2asqA2 VAL 90 H -0.46 0.46 0.25 -0.55 8.24 7.95 2asqA2 VAL 90 HA -0.38 0.29 1.01 -0.75 4.13 4.30 2asqA2 VAL 90 HB -0.34 -0.00 -0.20 -0.04 2.12 1.54 2asqA2 VAL 90 HG13 -0.15 0.00 -0.08 -0.04 0.97 0.71 2asqA2 VAL 90 HG23 -0.60 -0.00 -0.23 -0.04 0.95 0.07 2asqA2 TYR 91 H -0.19 0.59 0.27 -0.55 8.29 8.42 2asqA2 TYR 91 HA -0.06 0.14 0.86 -0.75 4.56 4.74 2asqA2 TYR 91 HB2 -0.05 0.01 -0.02 -0.04 3.06 2.96 2asqA2 TYR 91 HB3 -0.04 0.03 0.11 -0.04 2.98 3.04 2asqA2 TYR 91 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2asqA2 TYR 91 HE2 -0.01 -0.04 -0.08 -0.04 6.85 6.68 2asqA2 GLN 92 H 0.11 0.13 0.16 -0.55 8.47 8.32 2asqA2 GLN 92 HA -0.00 0.15 0.75 -0.75 4.36 4.50 2asqA2 GLN 92 HB2 0.03 -0.05 0.14 -0.04 2.15 2.22 2asqA2 GLN 92 HB3 0.01 0.16 0.03 -0.04 2.02 2.18 2asqA2 GLN 92 HG2 0.01 0.08 -0.02 -0.04 2.40 2.43 2asqA2 GLN 92 HG3 0.01 -0.11 -0.05 -0.04 2.39 2.20 2asqA2 GLN 92 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 2asqA2 GLN 92 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2asqA2 GLU 93 H 0.00 0.80 0.36 -0.55 8.60 9.22 2asqA2 GLU 93 HA 0.01 0.06 0.54 -0.75 4.29 4.15 2asqA2 GLU 93 HB2 0.01 0.21 0.02 -0.04 2.09 2.29 2asqA2 GLU 93 HB3 0.01 -0.21 0.00 -0.04 1.99 1.75 2asqA2 GLU 93 HG2 0.01 -0.04 -0.31 -0.04 2.34 1.96 2asqA2 GLU 93 HG3 0.02 0.12 -0.29 -0.04 2.34 2.15 2asqA2 GLN 94 H 0.01 0.14 0.16 -0.55 8.47 8.23 2asqA2 GLN 94 HA 0.00 0.16 0.38 -0.75 4.36 4.14 2asqA2 GLN 94 HB2 -0.00 0.03 0.12 -0.04 2.15 2.25 2asqA2 GLN 94 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 2asqA2 GLN 94 HG2 0.00 0.03 -0.07 -0.04 2.40 2.32 2asqA2 GLN 94 HG3 -0.00 0.03 0.06 -0.04 2.39 2.43 2asqA2 GLN 94 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 2asqA2 GLN 94 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 2asqA2 THR 95 H 0.01 -0.01 -0.23 -0.55 8.28 7.50 2asqA2 THR 95 HA 0.01 0.12 0.43 -0.75 4.39 4.20 2asqA2 THR 95 HB 0.01 -0.09 -0.05 -0.04 4.32 4.15 2asqA2 THR 95 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 2asqA2 GLY 96 H 0.01 0.13 -0.43 -0.55 8.43 7.60 2asqA2 GLY 96 HA2 0.01 0.09 0.31 -0.51 4.01 3.92 2asqA2 GLY 96 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 2asqA2 GLY 97 H 0.01 0.10 -0.74 -0.55 8.43 7.25 2asqA2 GLY 97 HA2 0.02 0.14 -0.09 -0.51 4.01 3.57 2asqA2 GLY 97 HA3 0.02 0.23 0.52 -0.51 4.01 4.27