============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 13 1.000 0.133 -14.611 -5.026 -99.200 -91.000 PHE 22 1.000 1.630 -3.006 5.064 -99.200 -91.000 PHE 26 1.000 -1.822 1.431 7.017 -99.200 -91.000 PHE 29 1.000 5.589 8.378 9.919 -99.200 -91.000 PHE 75 1.000 -5.302 -3.955 6.989 -99.200 -91.000 PHE 78 1.000 1.822 1.227 1.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1blqA2 ALA 1 HA -0.01 0.07 0.20 -0.75 4.34 3.85 1blqA2 ALA 1 HB3 -0.01 -0.04 0.02 -0.04 1.41 1.33 1blqA2 SER 2 H -0.01 -0.12 0.02 -0.55 8.46 7.79 1blqA2 SER 2 HA -0.01 0.23 0.57 -0.75 4.49 4.53 1blqA2 SER 2 HB2 -0.00 0.13 -0.30 -0.04 3.95 3.73 1blqA2 SER 2 HB3 -0.00 -0.31 0.12 -0.04 3.93 3.70 1blqA2 MET 3 H -0.01 -0.15 0.23 -0.55 8.47 7.99 1blqA2 MET 3 HA -0.02 0.19 0.57 -0.75 4.52 4.51 1blqA2 MET 3 HB2 -0.00 0.23 -0.15 -0.04 2.15 2.18 1blqA2 MET 3 HB3 0.00 -0.04 -0.02 -0.04 2.03 1.93 1blqA2 MET 3 HG2 0.01 0.01 -0.10 -0.04 2.63 2.51 1blqA2 MET 3 HG3 -0.01 -0.06 0.06 -0.04 2.56 2.51 1blqA2 MET 3 HE3 -0.01 0.01 0.11 -0.04 2.10 2.17 1blqA2 THR 4 H -0.01 0.07 0.23 -0.55 8.28 8.02 1blqA2 THR 4 HA -0.02 0.22 0.66 -0.75 4.39 4.50 1blqA2 THR 4 HB -0.00 0.06 0.12 -0.04 4.32 4.46 1blqA2 THR 4 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23 1blqA2 ASP 5 H -0.02 0.01 0.12 -0.55 8.40 7.97 1blqA2 ASP 5 HA -0.03 0.16 0.48 -0.75 4.63 4.49 1blqA2 ASP 5 HB2 -0.02 -0.12 0.14 -0.04 2.71 2.67 1blqA2 ASP 5 HB3 -0.02 0.14 -0.00 -0.04 2.70 2.78 1blqA2 GLN 6 H -0.03 -0.15 -0.35 -0.55 8.47 7.40 1blqA2 GLN 6 HA -0.04 0.18 0.41 -0.75 4.36 4.16 1blqA2 GLN 6 HB2 -0.02 -0.09 -0.08 -0.04 2.15 1.91 1blqA2 GLN 6 HB3 -0.03 0.05 -0.11 -0.04 2.02 1.88 1blqA2 GLN 6 HG2 -0.03 -0.01 -0.06 -0.04 2.40 2.26 1blqA2 GLN 6 HG3 -0.02 0.05 0.02 -0.04 2.39 2.40 1blqA2 GLN 6 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.91 1blqA2 GLN 6 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1blqA2 GLN 7 H -0.05 0.18 -0.41 -0.55 8.47 7.65 1blqA2 GLN 7 HA -0.09 0.07 0.43 -0.75 4.36 4.01 1blqA2 GLN 7 HB2 -0.10 -0.03 0.05 -0.04 2.15 2.03 1blqA2 GLN 7 HB3 -0.08 0.03 0.13 -0.04 2.02 2.05 1blqA2 GLN 7 HG2 -0.04 -0.07 0.31 -0.04 2.40 2.56 1blqA2 GLN 7 HG3 -0.05 0.05 -0.01 -0.04 2.39 2.34 1blqA2 GLN 7 HE21 -0.01 0.01 0.11 -0.04 6.97 7.03 1blqA2 GLN 7 HE22 0.01 -0.02 0.01 -0.04 7.69 7.65 1blqA2 ALA 8 H -0.06 0.33 -0.33 -0.55 8.40 7.79 1blqA2 ALA 8 HA -0.08 0.04 0.37 -0.75 4.34 3.91 1blqA2 ALA 8 HB3 -0.05 0.02 0.09 -0.04 1.41 1.42 1blqA2 GLU 9 H -0.09 0.35 -0.38 -0.55 8.60 7.93 1blqA2 GLU 9 HA -0.19 0.04 0.43 -0.75 4.29 3.82 1blqA2 GLU 9 HB2 -0.09 0.11 0.19 -0.04 2.09 2.27 1blqA2 GLU 9 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 1blqA2 GLU 9 HG2 -0.06 0.04 0.10 -0.04 2.34 2.38 1blqA2 GLU 9 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1blqA2 ALA 10 H -0.15 0.40 -0.04 -0.55 8.40 8.06 1blqA2 ALA 10 HA -0.26 0.04 0.31 -0.75 4.34 3.67 1blqA2 ALA 10 HB3 -0.10 0.03 -0.05 -0.04 1.41 1.25 1blqA2 ARG 11 H -0.21 0.18 -1.08 -0.55 8.46 6.80 1blqA2 ARG 11 HA -0.14 0.06 0.50 -0.75 4.34 4.01 1blqA2 ARG 11 HB2 -0.11 0.08 0.05 -0.04 1.90 1.88 1blqA2 ARG 11 HB3 -0.13 0.13 0.12 -0.04 1.80 1.88 1blqA2 ARG 11 HG2 -0.07 -0.04 -0.17 -0.04 1.67 1.35 1blqA2 ARG 11 HG3 -0.07 0.15 0.03 -0.04 1.67 1.73 1blqA2 ARG 11 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1blqA2 ARG 11 HD3 -0.06 -0.01 -0.07 -0.04 3.22 3.04 1blqA2 ALA 12 H -0.36 0.51 -0.07 -0.55 8.40 7.92 1blqA2 ALA 12 HA -0.14 -0.03 0.32 -0.75 4.34 3.73 1blqA2 ALA 12 HB3 -0.42 0.04 0.12 -0.04 1.41 1.12 1blqA2 PHE 13 H -1.16 0.19 -0.24 -0.55 8.34 6.58 1blqA2 PHE 13 HA -0.02 0.06 0.54 -0.75 4.62 4.44 1blqA2 PHE 13 HB2 -0.04 0.05 -0.03 -0.04 3.15 3.09 1blqA2 PHE 13 HB3 -0.03 -0.05 0.08 -0.04 3.06 3.03 1blqA2 PHE 13 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 1blqA2 PHE 13 HE2 -0.02 0.06 -0.03 -0.04 7.38 7.34 1blqA2 PHE 13 HZ -0.02 -0.10 -0.02 -0.04 7.32 7.14 1blqA2 LEU 14 H -0.11 0.25 -0.36 -0.55 8.37 7.60 1blqA2 LEU 14 HA -0.00 -0.03 0.63 -0.75 4.35 4.20 1blqA2 LEU 14 HB2 -0.10 0.26 0.33 -0.04 1.64 2.08 1blqA2 LEU 14 HB3 -0.08 -0.15 0.19 -0.04 1.64 1.55 1blqA2 LEU 14 HG -0.10 -0.05 0.03 -0.04 1.64 1.48 1blqA2 LEU 14 HD13 -0.09 -0.03 0.01 -0.04 0.93 0.78 1blqA2 LEU 14 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 1blqA2 SER 15 H 0.01 0.33 0.10 -0.55 8.46 8.35 1blqA2 SER 15 HA -0.01 0.17 0.30 -0.75 4.49 4.19 1blqA2 SER 15 HB2 0.01 0.15 0.16 -0.04 3.95 4.24 1blqA2 SER 15 HB3 0.01 -0.06 0.11 -0.04 3.93 3.96 1blqA2 GLU 16 H 0.00 0.17 0.18 -0.55 8.60 8.41 1blqA2 GLU 16 HA 0.02 0.14 0.47 -0.75 4.29 4.16 1blqA2 GLU 16 HB2 0.01 0.00 0.17 -0.04 2.09 2.24 1blqA2 GLU 16 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 1blqA2 GLU 16 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1blqA2 GLU 16 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 1blqA2 GLU 17 H 0.01 0.07 -0.22 -0.55 8.60 7.92 1blqA2 GLU 17 HA 0.03 0.08 0.36 -0.75 4.29 4.00 1blqA2 GLU 17 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 1blqA2 GLU 17 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 1blqA2 GLU 17 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 1blqA2 GLU 17 HG3 0.01 -0.08 0.05 -0.04 2.34 2.29 1blqA2 MET 18 H 0.01 0.24 -0.65 -0.55 8.47 7.52 1blqA2 MET 18 HA 0.02 0.08 0.42 -0.75 4.52 4.28 1blqA2 MET 18 HB2 -0.02 0.21 0.07 -0.04 2.15 2.36 1blqA2 MET 18 HB3 -0.06 0.01 0.00 -0.04 2.03 1.94 1blqA2 MET 18 HG2 -0.00 -0.08 -0.07 -0.04 2.63 2.44 1blqA2 MET 18 HG3 -0.01 0.01 0.04 -0.04 2.56 2.56 1blqA2 MET 18 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1blqA2 ILE 19 H 0.01 0.36 0.02 -0.55 8.25 8.08 1blqA2 ILE 19 HA 0.22 -0.02 0.32 -0.75 4.18 3.95 1blqA2 ILE 19 HB 0.10 0.07 0.02 -0.04 1.89 2.03 1blqA2 ILE 19 HG12 -0.10 -0.02 0.04 -0.04 1.49 1.37 1blqA2 ILE 19 HG13 -0.06 -0.08 0.10 -0.04 1.21 1.14 1blqA2 ILE 19 HG23 0.18 -0.01 0.01 -0.04 0.93 1.07 1blqA2 ILE 19 HD13 -0.02 0.09 0.06 -0.04 0.88 0.96 1blqA2 ALA 20 H 0.08 0.29 -0.96 -0.55 8.40 7.27 1blqA2 ALA 20 HA 0.09 -0.01 0.36 -0.75 4.34 4.03 1blqA2 ALA 20 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1blqA2 GLU 21 H 0.08 0.52 0.05 -0.55 8.60 8.70 1blqA2 GLU 21 HA 0.06 0.06 0.56 -0.75 4.29 4.21 1blqA2 GLU 21 HB2 0.05 0.11 0.19 -0.04 2.09 2.40 1blqA2 GLU 21 HB3 0.07 -0.01 0.02 -0.04 1.99 2.03 1blqA2 GLU 21 HG2 0.04 0.00 0.07 -0.04 2.34 2.42 1blqA2 GLU 21 HG3 0.03 0.00 0.05 -0.04 2.34 2.39 1blqA2 PHE 22 H 0.22 0.38 -0.62 -0.55 8.34 7.76 1blqA2 PHE 22 HA 0.01 0.04 0.47 -0.75 4.62 4.39 1blqA2 PHE 22 HB2 -0.02 0.01 -0.12 -0.04 3.15 2.98 1blqA2 PHE 22 HB3 0.03 0.08 0.13 -0.04 3.06 3.26 1blqA2 PHE 22 HD2 -0.09 0.04 0.01 -0.04 7.28 7.19 1blqA2 PHE 22 HE2 -0.23 0.02 -0.01 -0.04 7.38 7.12 1blqA2 PHE 22 HZ -0.53 -0.02 -0.05 -0.04 7.32 6.68 1blqA2 LYS 23 H 0.16 0.64 -0.04 -0.55 8.42 8.62 1blqA2 LYS 23 HA -0.02 -0.05 0.39 -0.75 4.32 3.88 1blqA2 LYS 23 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 1blqA2 LYS 23 HB3 0.11 0.02 0.14 -0.04 1.79 2.02 1blqA2 LYS 23 HG2 0.05 0.10 0.01 -0.04 1.46 1.59 1blqA2 LYS 23 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.20 1blqA2 LYS 23 HD2 -0.03 -0.11 0.03 -0.04 1.69 1.55 1blqA2 LYS 23 HD3 0.10 0.12 0.16 -0.04 1.68 2.02 1blqA2 LYS 23 HE2 0.02 -0.09 0.02 -0.04 2.99 2.90 1blqA2 LYS 23 HE3 0.04 0.16 0.09 -0.04 2.99 3.23 1blqA2 ALA 24 H 0.04 0.17 -1.01 -0.55 8.40 7.05 1blqA2 ALA 24 HA 0.02 0.08 0.37 -0.75 4.34 4.05 1blqA2 ALA 24 HB3 0.03 0.04 0.11 -0.04 1.41 1.55 1blqA2 ALA 25 H 0.01 0.29 0.04 -0.55 8.40 8.19 1blqA2 ALA 25 HA -0.01 0.07 0.42 -0.75 4.34 4.07 1blqA2 ALA 25 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 1blqA2 PHE 26 H -0.05 0.33 -0.54 -0.55 8.34 7.52 1blqA2 PHE 26 HA -0.20 0.01 0.39 -0.75 4.62 4.07 1blqA2 PHE 26 HB2 -0.92 0.06 0.02 -0.04 3.15 2.27 1blqA2 PHE 26 HB3 -0.30 -0.00 0.11 -0.04 3.06 2.83 1blqA2 PHE 26 HD2 -0.00 0.07 -0.09 -0.04 7.28 7.22 1blqA2 PHE 26 HE2 0.13 0.06 -0.20 -0.04 7.38 7.33 1blqA2 PHE 26 HZ 0.11 0.05 -0.53 -0.04 7.32 6.91 1blqA2 ASP 27 H 0.07 0.52 -0.16 -0.55 8.40 8.29 1blqA2 ASP 27 HA -0.25 0.02 0.57 -0.75 4.63 4.22 1blqA2 ASP 27 HB2 -0.01 0.03 0.22 -0.04 2.71 2.91 1blqA2 ASP 27 HB3 0.10 -0.11 0.13 -0.04 2.70 2.78 1blqA2 MET 28 H -0.07 0.17 -1.15 -0.55 8.47 6.88 1blqA2 MET 28 HA 0.04 0.05 0.32 -0.75 4.52 4.18 1blqA2 MET 28 HB2 -0.00 0.09 0.19 -0.04 2.15 2.39 1blqA2 MET 28 HB3 0.15 -0.08 0.07 -0.04 2.03 2.13 1blqA2 MET 28 HG2 0.10 -0.02 -0.03 -0.04 2.63 2.64 1blqA2 MET 28 HG3 0.04 0.03 -0.03 -0.04 2.56 2.56 1blqA2 MET 28 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.09 1blqA2 PHE 29 H 0.16 0.22 -0.04 -0.55 8.34 8.13 1blqA2 PHE 29 HA -0.05 0.05 0.41 -0.75 4.62 4.28 1blqA2 PHE 29 HB2 -0.10 0.04 0.14 -0.04 3.15 3.19 1blqA2 PHE 29 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.91 1blqA2 PHE 29 HD2 -0.03 -0.05 -0.05 -0.04 7.28 7.10 1blqA2 PHE 29 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1blqA2 PHE 29 HZ -0.00 0.04 -0.03 -0.04 7.32 7.29 1blqA2 ASP 30 H -0.03 0.17 -0.33 -0.55 8.40 7.67 1blqA2 ASP 30 HA -0.02 0.08 0.89 -0.75 4.63 4.83 1blqA2 ASP 30 HB2 -0.12 0.08 0.11 -0.04 2.71 2.74 1blqA2 ASP 30 HB3 -0.12 -0.16 0.15 -0.04 2.70 2.53 1blqA2 ALA 31 H -0.02 0.03 0.11 -0.55 8.40 7.97 1blqA2 ALA 31 HA -0.02 0.27 0.91 -0.75 4.34 4.75 1blqA2 ALA 31 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 1blqA2 ASP 32 H -0.02 0.07 0.16 -0.55 8.40 8.07 1blqA2 ASP 32 HA -0.01 0.16 0.46 -0.75 4.63 4.48 1blqA2 ASP 32 HB2 -0.02 -0.03 0.16 -0.04 2.71 2.78 1blqA2 ASP 32 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 1blqA2 GLY 33 H -0.01 -0.11 -0.28 -0.55 8.43 7.48 1blqA2 GLY 33 HA2 -0.00 0.10 0.39 -0.51 4.01 3.99 1blqA2 GLY 33 HA3 -0.01 -0.10 0.27 -0.51 4.01 3.67 1blqA2 GLY 34 H -0.00 -0.10 -0.11 -0.55 8.43 7.66 1blqA2 GLY 34 HA2 0.01 0.16 0.30 -0.51 4.01 3.97 1blqA2 GLY 34 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 1blqA2 GLY 35 H 0.02 -0.07 -0.00 -0.55 8.43 7.83 1blqA2 GLY 35 HA2 -0.02 0.12 0.32 -0.51 4.01 3.92 1blqA2 GLY 35 HA3 0.27 0.20 0.89 -0.51 4.01 4.87 1blqA2 ASP 36 H -0.16 0.22 0.13 -0.55 8.40 8.04 1blqA2 ASP 36 HA 0.37 0.12 0.54 -0.75 4.63 4.91 1blqA2 ASP 36 HB2 0.08 0.02 -0.12 -0.04 2.71 2.64 1blqA2 ASP 36 HB3 0.15 0.15 -0.03 -0.04 2.70 2.93 1blqA2 ILE 37 H 0.10 0.58 0.30 -0.55 8.25 8.68 1blqA2 ILE 37 HA -0.02 0.15 0.94 -0.75 4.18 4.50 1blqA2 ILE 37 HB 0.01 -0.05 -0.03 -0.04 1.89 1.78 1blqA2 ILE 37 HG12 0.21 0.08 0.11 -0.04 1.49 1.85 1blqA2 ILE 37 HG13 0.29 0.04 0.02 -0.04 1.21 1.51 1blqA2 ILE 37 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1blqA2 ILE 37 HD13 -0.51 -0.04 -0.22 -0.04 0.88 0.07 1blqA2 SER 38 H 0.02 0.12 0.09 -0.55 8.46 8.15 1blqA2 SER 38 HA -0.00 0.28 0.91 -0.75 4.49 4.93 1blqA2 SER 38 HB2 0.01 -0.21 0.05 -0.04 3.95 3.76 1blqA2 SER 38 HB3 0.01 0.16 0.12 -0.04 3.93 4.17 1blqA2 THR 39 H -0.00 0.39 0.23 -0.55 8.28 8.35 1blqA2 THR 39 HA 0.01 0.05 0.35 -0.75 4.39 4.04 1blqA2 THR 39 HB 0.01 0.03 0.06 -0.04 4.32 4.37 1blqA2 THR 39 HG23 -0.01 0.05 0.05 -0.04 1.22 1.27 1blqA2 LYS 40 H 0.02 0.06 -0.38 -0.55 8.42 7.56 1blqA2 LYS 40 HA 0.02 0.11 0.43 -0.75 4.32 4.12 1blqA2 LYS 40 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1blqA2 LYS 40 HB3 0.02 -0.10 0.12 -0.04 1.79 1.79 1blqA2 LYS 40 HG2 0.03 0.03 -0.27 -0.04 1.46 1.21 1blqA2 LYS 40 HG3 0.02 0.02 -0.02 -0.04 1.46 1.44 1blqA2 LYS 40 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1blqA2 LYS 40 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 1blqA2 LYS 40 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1blqA2 LYS 40 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1blqA2 GLU 41 H 0.04 0.06 -0.04 -0.55 8.60 8.11 1blqA2 GLU 41 HA 0.11 0.15 0.60 -0.75 4.29 4.40 1blqA2 GLU 41 HB2 0.08 -0.10 0.15 -0.04 2.09 2.18 1blqA2 GLU 41 HB3 0.23 0.04 0.20 -0.04 1.99 2.43 1blqA2 GLU 41 HG2 0.10 0.07 0.03 -0.04 2.34 2.50 1blqA2 GLU 41 HG3 0.06 -0.07 -0.07 -0.04 2.34 2.22 1blqA2 LEU 42 H 0.04 0.20 -1.04 -0.55 8.37 7.03 1blqA2 LEU 42 HA 0.05 0.09 0.61 -0.75 4.35 4.35 1blqA2 LEU 42 HB2 0.00 -0.04 -0.46 -0.04 1.64 1.11 1blqA2 LEU 42 HB3 0.02 0.03 0.13 -0.04 1.64 1.78 1blqA2 LEU 42 HG 0.05 0.01 -0.42 -0.04 1.64 1.23 1blqA2 LEU 42 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 1blqA2 LEU 42 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 1blqA2 GLY 43 H 0.04 0.41 0.03 -0.55 8.43 8.37 1blqA2 GLY 43 HA2 0.05 0.11 0.64 -0.51 4.01 4.30 1blqA2 GLY 43 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1blqA2 THR 44 H 0.07 0.10 -0.64 -0.55 8.28 7.26 1blqA2 THR 44 HA 0.07 0.14 0.48 -0.75 4.39 4.32 1blqA2 THR 44 HB 0.20 0.03 0.05 -0.04 4.32 4.56 1blqA2 THR 44 HG23 0.08 0.08 0.05 -0.04 1.22 1.38 1blqA2 VAL 45 H 0.01 0.16 -0.50 -0.55 8.24 7.36 1blqA2 VAL 45 HA -0.12 0.16 0.56 -0.75 4.13 3.97 1blqA2 VAL 45 HB -0.06 -0.03 0.15 -0.04 2.12 2.13 1blqA2 VAL 45 HG13 -0.19 0.01 -0.09 -0.04 0.97 0.66 1blqA2 VAL 45 HG23 -0.49 0.01 0.02 -0.04 0.95 0.45 1blqA2 MET 46 H 0.01 0.17 -0.02 -0.55 8.47 8.08 1blqA2 MET 46 HA 0.00 0.07 0.26 -0.75 4.52 4.09 1blqA2 MET 46 HB2 0.02 0.06 -0.02 -0.04 2.15 2.17 1blqA2 MET 46 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 1blqA2 MET 46 HG2 0.04 -0.10 0.06 -0.04 2.63 2.60 1blqA2 MET 46 HG3 0.03 0.13 -0.24 -0.04 2.56 2.44 1blqA2 MET 46 HE3 0.09 0.02 0.00 -0.04 2.10 2.17 1blqA2 ARG 47 H 0.03 0.05 -0.88 -0.55 8.46 7.11 1blqA2 ARG 47 HA 0.03 0.03 0.12 -0.75 4.34 3.77 1blqA2 ARG 47 HB2 0.04 0.20 0.12 -0.04 1.90 2.22 1blqA2 ARG 47 HB3 0.05 0.03 -0.06 -0.04 1.80 1.78 1blqA2 ARG 47 HG2 0.03 -0.04 -0.29 -0.04 1.67 1.33 1blqA2 ARG 47 HG3 0.03 -0.08 -0.07 -0.04 1.67 1.51 1blqA2 ARG 47 HD2 0.05 0.09 -0.34 -0.04 3.22 2.98 1blqA2 ARG 47 HD3 0.03 -0.03 -0.27 -0.04 3.22 2.91 1blqA2 MET 48 H 0.04 0.34 -0.48 -0.55 8.47 7.82 1blqA2 MET 48 HA 0.03 -0.02 0.30 -0.75 4.52 4.08 1blqA2 MET 48 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 1blqA2 MET 48 HB3 0.03 -0.04 0.02 -0.04 2.03 2.00 1blqA2 MET 48 HG2 0.07 -0.06 0.05 -0.04 2.63 2.65 1blqA2 MET 48 HG3 0.07 0.19 0.14 -0.04 2.56 2.93 1blqA2 MET 48 HE3 0.08 0.04 0.11 -0.04 2.10 2.29 1blqA2 LEU 49 H 0.02 0.12 -0.15 -0.55 8.37 7.80 1blqA2 LEU 49 HA 0.01 0.12 0.64 -0.75 4.35 4.36 1blqA2 LEU 49 HB2 0.01 -0.02 0.16 -0.04 1.64 1.75 1blqA2 LEU 49 HB3 0.01 -0.02 0.17 -0.04 1.64 1.76 1blqA2 LEU 49 HG 0.01 0.01 -0.12 -0.04 1.64 1.51 1blqA2 LEU 49 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1blqA2 LEU 49 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1blqA2 GLY 50 H 0.02 0.55 -0.74 -0.55 8.43 7.71 1blqA2 GLY 50 HA2 0.01 -0.00 0.50 -0.51 4.01 4.01 1blqA2 GLY 50 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 1blqA2 GLN 51 H 0.02 0.17 0.06 -0.55 8.47 8.17 1blqA2 GLN 51 HA 0.02 0.15 0.79 -0.75 4.36 4.56 1blqA2 GLN 51 HB2 0.01 0.03 -0.18 -0.04 2.15 1.97 1blqA2 GLN 51 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 1blqA2 GLN 51 HG2 0.01 -0.11 -0.22 -0.04 2.40 2.05 1blqA2 GLN 51 HG3 0.01 -0.02 -0.11 -0.04 2.39 2.22 1blqA2 GLN 51 HE21 0.01 -0.06 -0.14 -0.04 6.97 6.74 1blqA2 GLN 51 HE22 0.01 0.03 -0.10 -0.04 7.69 7.59 1blqA2 ASN 52 H 0.02 0.10 0.14 -0.55 8.53 8.24 1blqA2 ASN 52 HA 0.02 0.06 0.45 -0.75 4.76 4.55 1blqA2 ASN 52 HB2 0.02 -0.05 0.20 -0.04 2.88 3.00 1blqA2 ASN 52 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1blqA2 ASN 52 HD21 0.02 -0.02 0.03 -0.04 7.03 7.01 1blqA2 ASN 52 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 1blqA2 PRO 53 HA 0.02 0.15 0.55 -0.51 4.44 4.64 1blqA2 PRO 53 HB2 0.02 -0.15 0.19 -0.04 2.28 2.30 1blqA2 PRO 53 HB3 0.02 0.07 0.10 -0.04 2.02 2.18 1blqA2 PRO 53 HG2 0.03 -0.06 -0.01 -0.04 2.03 1.95 1blqA2 PRO 53 HG3 0.03 0.11 0.14 -0.04 2.03 2.27 1blqA2 PRO 53 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 1blqA2 PRO 53 HD3 0.03 0.25 0.31 -0.04 3.65 4.20 1blqA2 THR 54 H 0.02 0.08 0.19 -0.55 8.28 8.03 1blqA2 THR 54 HA 0.01 0.32 0.88 -0.75 4.39 4.85 1blqA2 THR 54 HB 0.01 -0.18 0.07 -0.04 4.32 4.18 1blqA2 THR 54 HG23 0.01 -0.03 0.13 -0.04 1.22 1.29 1blqA2 LYS 55 H 0.01 0.25 0.17 -0.55 8.42 8.30 1blqA2 LYS 55 HA 0.01 0.15 0.45 -0.75 4.32 4.18 1blqA2 LYS 55 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 1blqA2 LYS 55 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 1blqA2 LYS 55 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1blqA2 LYS 55 HG3 0.01 0.02 0.02 -0.04 1.46 1.47 1blqA2 LYS 55 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1blqA2 LYS 55 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.57 1blqA2 LYS 55 HE2 0.00 0.02 -0.06 -0.04 2.99 2.92 1blqA2 LYS 55 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 1blqA2 GLU 56 H 0.01 0.10 -0.08 -0.55 8.60 8.09 1blqA2 GLU 56 HA 0.01 0.18 0.61 -0.75 4.29 4.33 1blqA2 GLU 56 HB2 0.01 0.06 0.08 -0.04 2.09 2.20 1blqA2 GLU 56 HB3 0.01 0.04 0.06 -0.04 1.99 2.06 1blqA2 GLU 56 HG2 0.01 0.08 -0.01 -0.04 2.34 2.37 1blqA2 GLU 56 HG3 0.01 -0.18 -0.02 -0.04 2.34 2.10 1blqA2 GLU 57 H 0.01 0.03 -0.50 -0.55 8.60 7.59 1blqA2 GLU 57 HA 0.01 0.13 0.44 -0.75 4.29 4.11 1blqA2 GLU 57 HB2 0.01 -0.09 0.19 -0.04 2.09 2.17 1blqA2 GLU 57 HB3 0.02 0.09 0.09 -0.04 1.99 2.15 1blqA2 GLU 57 HG2 0.02 0.07 0.05 -0.04 2.34 2.44 1blqA2 GLU 57 HG3 0.02 0.03 0.13 -0.04 2.34 2.47 1blqA2 LEU 58 H 0.01 0.32 -0.35 -0.55 8.37 7.80 1blqA2 LEU 58 HA 0.02 0.13 0.59 -0.75 4.35 4.34 1blqA2 LEU 58 HB2 0.01 0.11 0.09 -0.04 1.64 1.82 1blqA2 LEU 58 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 1blqA2 LEU 58 HG 0.03 -0.05 0.09 -0.04 1.64 1.67 1blqA2 LEU 58 HD13 0.03 0.01 -0.14 -0.04 0.93 0.79 1blqA2 LEU 58 HD23 0.02 -0.06 0.06 -0.04 0.89 0.87 1blqA2 ASP 59 H 0.01 0.22 -0.68 -0.55 8.40 7.40 1blqA2 ASP 59 HA -0.00 0.09 0.45 -0.75 4.63 4.41 1blqA2 ASP 59 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 1blqA2 ASP 59 HB3 0.00 0.08 0.08 -0.04 2.70 2.82 1blqA2 ALA 60 H 0.01 0.34 -0.10 -0.55 8.40 8.10 1blqA2 ALA 60 HA 0.00 0.06 0.34 -0.75 4.34 4.00 1blqA2 ALA 60 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1blqA2 ILE 61 H 0.01 0.18 -0.35 -0.55 8.25 7.55 1blqA2 ILE 61 HA 0.01 0.11 0.49 -0.75 4.18 4.03 1blqA2 ILE 61 HB 0.01 0.04 -0.07 -0.04 1.89 1.84 1blqA2 ILE 61 HG12 0.04 0.04 0.01 -0.04 1.49 1.53 1blqA2 ILE 61 HG13 0.02 -0.07 0.01 -0.04 1.21 1.13 1blqA2 ILE 61 HG23 0.04 0.00 0.01 -0.04 0.93 0.95 1blqA2 ILE 61 HD13 0.02 0.05 0.07 -0.04 0.88 0.98 1blqA2 ILE 62 H -0.00 0.24 -0.48 -0.55 8.25 7.46 1blqA2 ILE 62 HA -0.04 0.01 0.52 -0.75 4.18 3.91 1blqA2 ILE 62 HB -0.01 0.07 0.23 -0.04 1.89 2.14 1blqA2 ILE 62 HG12 -0.03 0.01 -0.00 -0.04 1.49 1.43 1blqA2 ILE 62 HG13 -0.02 -0.12 -0.02 -0.04 1.21 1.00 1blqA2 ILE 62 HG23 -0.02 -0.02 -0.01 -0.04 0.93 0.85 1blqA2 ILE 62 HD13 -0.08 -0.03 -0.16 -0.04 0.88 0.57 1blqA2 GLU 63 H -0.01 0.27 -0.78 -0.55 8.60 7.53 1blqA2 GLU 63 HA -0.01 0.06 0.62 -0.75 4.29 4.21 1blqA2 GLU 63 HB2 -0.00 0.17 0.11 -0.04 2.09 2.33 1blqA2 GLU 63 HB3 -0.00 0.00 0.04 -0.04 1.99 1.99 1blqA2 GLU 63 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1blqA2 GLU 63 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 1blqA2 GLU 64 H -0.00 0.29 0.01 -0.55 8.60 8.36 1blqA2 GLU 64 HA -0.00 0.10 0.43 -0.75 4.29 4.07 1blqA2 GLU 64 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 1blqA2 GLU 64 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 1blqA2 GLU 64 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.29 1blqA2 GLU 64 HG3 -0.00 0.00 -0.20 -0.04 2.34 2.09 1blqA2 VAL 65 H -0.02 0.11 -0.47 -0.55 8.24 7.31 1blqA2 VAL 65 HA -0.02 0.19 0.67 -0.75 4.13 4.22 1blqA2 VAL 65 HB -0.05 -0.02 0.01 -0.04 2.12 2.02 1blqA2 VAL 65 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.86 1blqA2 VAL 65 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.87 1blqA2 ASP 66 H -0.02 0.32 -0.22 -0.55 8.40 7.92 1blqA2 ASP 66 HA -0.01 -0.28 0.51 -0.75 4.63 4.10 1blqA2 ASP 66 HB2 -0.01 -0.03 0.28 -0.04 2.71 2.91 1blqA2 ASP 66 HB3 -0.01 0.21 0.25 -0.04 2.70 3.10 1blqA2 GLU 67 H -0.01 0.16 -1.05 -0.55 8.60 7.16 1blqA2 GLU 67 HA -0.00 -0.00 0.23 -0.75 4.29 3.76 1blqA2 GLU 67 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.03 1blqA2 GLU 67 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 1blqA2 GLU 67 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 1blqA2 GLU 67 HG3 -0.01 -0.03 -0.28 -0.04 2.34 1.98 1blqA2 ASP 68 H -0.01 0.36 -0.64 -0.55 8.40 7.57 1blqA2 ASP 68 HA -0.00 0.04 0.41 -0.75 4.63 4.32 1blqA2 ASP 68 HB2 -0.00 0.04 0.13 -0.04 2.71 2.83 1blqA2 ASP 68 HB3 -0.00 -0.20 0.15 -0.04 2.70 2.60 1blqA2 GLY 69 H -0.00 -0.15 0.11 -0.55 8.43 7.84 1blqA2 GLY 69 HA2 0.00 0.05 0.23 -0.51 4.01 3.79 1blqA2 GLY 69 HA3 0.00 0.16 0.76 -0.51 4.01 4.43 1blqA2 SER 70 H -0.00 -0.08 0.28 -0.55 8.46 8.11 1blqA2 SER 70 HA 0.01 0.25 0.82 -0.75 4.49 4.81 1blqA2 SER 70 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 1blqA2 SER 70 HB3 0.01 -0.01 -0.09 -0.04 3.93 3.80 1blqA2 GLY 71 H -0.00 -0.04 0.30 -0.55 8.43 8.14 1blqA2 GLY 71 HA2 -0.01 0.07 0.43 -0.51 4.01 4.00 1blqA2 GLY 71 HA3 -0.00 0.16 0.71 -0.51 4.01 4.36 1blqA2 THR 72 H -0.01 0.09 0.12 -0.55 8.28 7.92 1blqA2 THR 72 HA -0.04 0.07 0.58 -0.75 4.39 4.24 1blqA2 THR 72 HB -0.00 -0.07 0.10 -0.04 4.32 4.31 1blqA2 THR 72 HG23 0.01 0.02 -0.51 -0.04 1.22 0.70 1blqA2 ILE 73 H -0.05 0.53 0.27 -0.55 8.25 8.44 1blqA2 ILE 73 HA -0.07 0.14 0.93 -0.75 4.18 4.42 1blqA2 ILE 73 HB -0.49 0.02 0.09 -0.04 1.89 1.46 1blqA2 ILE 73 HG12 -0.20 0.03 -0.13 -0.04 1.49 1.14 1blqA2 ILE 73 HG13 -0.19 -0.08 -0.47 -0.04 1.21 0.43 1blqA2 ILE 73 HG23 -0.41 -0.04 -0.10 -0.04 0.93 0.35 1blqA2 ILE 73 HD13 -0.53 0.02 -0.11 -0.04 0.88 0.22 1blqA2 ASP 74 H 0.02 0.05 0.10 -0.55 8.40 8.02 1blqA2 ASP 74 HA 0.37 0.30 0.81 -0.75 4.63 5.36 1blqA2 ASP 74 HB2 0.06 -0.22 0.17 -0.04 2.71 2.68 1blqA2 ASP 74 HB3 0.19 0.10 0.25 -0.04 2.70 3.20 1blqA2 PHE 75 H 0.11 0.24 0.19 -0.55 8.34 8.32 1blqA2 PHE 75 HA -1.27 0.22 0.67 -0.75 4.62 3.49 1blqA2 PHE 75 HB2 -1.16 0.06 0.05 -0.04 3.15 2.06 1blqA2 PHE 75 HB3 -0.69 0.08 0.11 -0.04 3.06 2.52 1blqA2 PHE 75 HD2 -0.13 -0.05 0.04 -0.04 7.28 7.10 1blqA2 PHE 75 HE2 -0.01 0.03 -0.03 -0.04 7.38 7.32 1blqA2 PHE 75 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 1blqA2 GLU 76 H -0.25 0.06 0.09 -0.55 8.60 7.96 1blqA2 GLU 76 HA -0.83 0.23 0.62 -0.75 4.29 3.55 1blqA2 GLU 76 HB2 -0.31 0.07 0.10 -0.04 2.09 1.92 1blqA2 GLU 76 HB3 -0.56 0.04 0.08 -0.04 1.99 1.51 1blqA2 GLU 76 HG2 -0.10 -0.20 -0.01 -0.04 2.34 1.99 1blqA2 GLU 76 HG3 -0.08 0.08 -0.12 -0.04 2.34 2.18 1blqA2 GLU 77 H -0.10 -0.05 -0.30 -0.55 8.60 7.60 1blqA2 GLU 77 HA -0.06 0.23 0.65 -0.75 4.29 4.36 1blqA2 GLU 77 HB2 -0.02 -0.30 0.10 -0.04 2.09 1.83 1blqA2 GLU 77 HB3 -0.03 0.12 0.03 -0.04 1.99 2.07 1blqA2 GLU 77 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.15 1blqA2 GLU 77 HG3 -0.01 0.09 0.04 -0.04 2.34 2.42 1blqA2 PHE 78 H 0.12 0.16 -0.38 -0.55 8.34 7.68 1blqA2 PHE 78 HA 0.05 0.04 0.31 -0.75 4.62 4.27 1blqA2 PHE 78 HB2 0.22 0.30 0.12 -0.04 3.15 3.75 1blqA2 PHE 78 HB3 0.42 0.05 -0.10 -0.04 3.06 3.40 1blqA2 PHE 78 HD2 0.29 -0.00 0.09 -0.04 7.28 7.62 1blqA2 PHE 78 HE2 0.13 0.01 0.01 -0.04 7.38 7.48 1blqA2 PHE 78 HZ 0.10 0.02 0.00 -0.04 7.32 7.40 1blqA2 LEU 79 H -0.01 0.10 -0.87 -0.55 8.37 7.04 1blqA2 LEU 79 HA -0.21 0.11 0.58 -0.75 4.35 4.08 1blqA2 LEU 79 HB2 -0.18 0.05 -0.02 -0.04 1.64 1.45 1blqA2 LEU 79 HB3 -0.29 0.01 -0.01 -0.04 1.64 1.31 1blqA2 LEU 79 HG -0.12 -0.14 -0.06 -0.04 1.64 1.27 1blqA2 LEU 79 HD13 -0.14 -0.00 -0.14 -0.04 0.93 0.61 1blqA2 LEU 79 HD23 -0.27 0.01 0.10 -0.04 0.89 0.69 1blqA2 VAL 80 H -0.04 0.21 -0.23 -0.55 8.24 7.64 1blqA2 VAL 80 HA -0.04 0.07 0.39 -0.75 4.13 3.80 1blqA2 VAL 80 HB -0.03 0.02 0.09 -0.04 2.12 2.15 1blqA2 VAL 80 HG13 -0.07 -0.02 -0.01 -0.04 0.97 0.83 1blqA2 VAL 80 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 1blqA2 MET 81 H 0.04 0.11 -0.94 -0.55 8.47 7.13 1blqA2 MET 81 HA 0.02 0.18 0.64 -0.75 4.52 4.61 1blqA2 MET 81 HB2 0.08 0.02 0.01 -0.04 2.15 2.22 1blqA2 MET 81 HB3 0.15 -0.03 0.11 -0.04 2.03 2.23 1blqA2 MET 81 HG2 0.06 -0.00 -0.09 -0.04 2.63 2.56 1blqA2 MET 81 HG3 0.03 0.02 0.02 -0.04 2.56 2.59 1blqA2 MET 81 HE3 0.13 -0.01 -0.02 -0.04 2.10 2.15 1blqA2 MET 82 H 0.04 0.26 0.06 -0.55 8.47 8.29 1blqA2 MET 82 HA 0.01 0.09 0.44 -0.75 4.52 4.31 1blqA2 MET 82 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1blqA2 MET 82 HB3 -0.01 -0.01 0.11 -0.04 2.03 2.08 1blqA2 MET 82 HG2 -0.07 -0.03 0.12 -0.04 2.63 2.61 1blqA2 MET 82 HG3 -0.13 -0.00 -0.02 -0.04 2.56 2.37 1blqA2 MET 82 HE3 -0.38 -0.02 -0.02 -0.04 2.10 1.64 1blqA2 VAL 83 H -0.01 0.25 -0.42 -0.55 8.24 7.51 1blqA2 VAL 83 HA 0.04 0.07 0.42 -0.75 4.13 3.91 1blqA2 VAL 83 HB -0.01 0.09 0.08 -0.04 2.12 2.24 1blqA2 VAL 83 HG13 0.10 -0.00 0.03 -0.04 0.97 1.06 1blqA2 VAL 83 HG23 -0.04 -0.02 0.05 -0.04 0.95 0.89 1blqA2 ARG 84 H 0.02 0.23 -0.67 -0.55 8.46 7.48 1blqA2 ARG 84 HA 0.04 0.05 0.45 -0.75 4.34 4.12 1blqA2 ARG 84 HB2 0.01 0.26 0.17 -0.04 1.90 2.30 1blqA2 ARG 84 HB3 0.01 -0.03 -0.03 -0.04 1.80 1.72 1blqA2 ARG 84 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 1blqA2 ARG 84 HG3 0.01 -0.04 0.06 -0.04 1.67 1.67 1blqA2 ARG 84 HD2 0.00 0.00 0.05 -0.04 3.22 3.23 1blqA2 ARG 84 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 1blqA2 GLN 85 H 0.02 0.20 -0.48 -0.55 8.47 7.66 1blqA2 GLN 85 HA 0.00 0.13 0.61 -0.75 4.36 4.35 1blqA2 GLN 85 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 1blqA2 GLN 85 HB3 0.00 0.06 0.16 -0.04 2.02 2.20 1blqA2 GLN 85 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.37 1blqA2 GLN 85 HG3 -0.01 0.06 0.02 -0.04 2.39 2.42 1blqA2 GLN 85 HE21 -0.00 0.06 -0.03 -0.04 6.97 6.95 1blqA2 GLN 85 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1blqA2 MET 86 H 0.01 0.41 -0.52 -0.55 8.47 7.82 1blqA2 MET 86 HA -0.04 0.10 0.53 -0.75 4.52 4.36 1blqA2 MET 86 HB2 -0.02 0.27 0.06 -0.04 2.15 2.42 1blqA2 MET 86 HB3 -0.13 -0.30 0.05 -0.04 2.03 1.60 1blqA2 MET 86 HG2 0.04 0.17 -0.04 -0.04 2.63 2.76 1blqA2 MET 86 HG3 -0.03 0.02 0.04 -0.04 2.56 2.55 1blqA2 MET 86 HE3 0.07 0.01 0.00 -0.04 2.10 2.15 1blqA2 LYS 87 H -0.07 0.11 0.18 -0.55 8.42 8.09 1blqA2 LYS 87 HA -0.03 0.22 0.63 -0.75 4.32 4.39 1blqA2 LYS 87 HB2 -0.06 -0.04 0.10 -0.04 1.87 1.83 1blqA2 LYS 87 HB3 -0.04 0.03 0.07 -0.04 1.79 1.81 1blqA2 LYS 87 HG2 -0.03 0.09 -0.06 -0.04 1.46 1.42 1blqA2 LYS 87 HG3 -0.05 -0.02 0.09 -0.04 1.46 1.45 1blqA2 LYS 87 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1blqA2 LYS 87 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1blqA2 LYS 87 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1blqA2 LYS 87 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.96 1blqA2 GLU 88 H -0.11 0.03 0.03 -0.55 8.60 8.01 1blqA2 GLU 88 HA -0.06 0.12 0.40 -0.75 4.29 4.00 1blqA2 GLU 88 HB2 -0.12 -0.02 0.08 -0.04 2.09 1.99 1blqA2 GLU 88 HB3 -0.17 -0.04 -0.05 -0.04 1.99 1.69 1blqA2 GLU 88 HG2 -0.07 0.05 -0.01 -0.04 2.34 2.27 1blqA2 GLU 88 HG3 -0.06 0.02 0.07 -0.04 2.34 2.33 1blqA2 ASP 89 H -0.05 0.00 -1.04 -0.55 8.40 6.76 1blqA2 ASP 89 HA -0.02 0.10 0.17 -0.75 4.63 4.13 1blqA2 ASP 89 HB2 -0.02 0.01 -0.39 -0.04 2.71 2.26 1blqA2 ASP 89 HB3 -0.02 0.09 0.34 -0.04 2.70 3.08 1blqA2 ALA 90 H -0.04 0.04 -0.22 -0.55 8.40 7.63 1blqA2 ALA 90 HA 0.05 0.22 0.48 -0.75 4.34 4.34 1blqA2 ALA 90 HB3 -0.00 0.03 -0.16 -0.04 1.41 1.23