============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 4 1.000 240.726 36.139 -0.760 -99.200 -91.000 TYR 39 0.840 230.888 91.427 -7.974 -99.200 -91.000 HIS 50 0.900 240.953 84.272 -25.708 -99.200 -91.000 PHE 94 1.000 231.357 19.343 -16.699 -99.200 -91.000 TYR 125 0.840 210.767 -36.231 -24.283 -99.200 -91.000 TYR 133 0.840 216.707 -48.302 -10.990 -99.200 -91.000 TYR 136 0.840 208.082 -49.720 -17.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xq8A1 MET 1 HA 0.01 0.01 0.15 -0.75 4.52 3.93 1xq8A1 MET 1 HB2 0.02 -0.03 0.04 -0.04 2.15 2.13 1xq8A1 MET 1 HB3 0.02 -0.00 -0.05 -0.04 2.03 1.95 1xq8A1 MET 1 HG2 0.01 0.02 0.01 -0.04 2.63 2.64 1xq8A1 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1xq8A1 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1xq8A1 ASP 2 H 0.04 0.23 0.08 -0.55 8.40 8.20 1xq8A1 ASP 2 HA 0.11 0.07 0.49 -0.75 4.63 4.55 1xq8A1 ASP 2 HB2 0.09 -0.02 0.27 -0.04 2.71 3.01 1xq8A1 ASP 2 HB3 0.20 -0.08 0.15 -0.04 2.70 2.93 1xq8A1 VAL 3 H 0.02 0.27 0.32 -0.55 8.24 8.31 1xq8A1 VAL 3 HA -0.06 0.07 0.31 -0.75 4.13 3.69 1xq8A1 VAL 3 HB -0.32 -0.02 0.08 -0.04 2.12 1.82 1xq8A1 VAL 3 HG13 -0.19 0.00 0.06 -0.04 0.97 0.79 1xq8A1 VAL 3 HG23 -0.06 0.03 0.13 -0.04 0.95 1.00 1xq8A1 PHE 4 H 0.18 -0.06 -0.91 -0.55 8.34 7.00 1xq8A1 PHE 4 HA -0.00 0.12 0.52 -0.75 4.62 4.50 1xq8A1 PHE 4 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.13 1xq8A1 PHE 4 HB3 -0.00 0.04 -0.02 -0.04 3.06 3.04 1xq8A1 PHE 4 HD2 -0.00 -0.03 0.00 -0.04 7.28 7.21 1xq8A1 PHE 4 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1xq8A1 PHE 4 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 1xq8A1 MET 5 H 0.16 0.19 0.02 -0.55 8.47 8.30 1xq8A1 MET 5 HA 0.07 0.03 0.38 -0.75 4.52 4.24 1xq8A1 MET 5 HB2 0.05 0.14 0.17 -0.04 2.15 2.47 1xq8A1 MET 5 HB3 0.03 0.02 0.00 -0.04 2.03 2.04 1xq8A1 MET 5 HG2 0.07 -0.07 0.12 -0.04 2.63 2.71 1xq8A1 MET 5 HG3 0.04 0.04 0.08 -0.04 2.56 2.68 1xq8A1 MET 5 HE3 0.02 0.01 0.02 -0.04 2.10 2.10 1xq8A1 LYS 6 H 0.02 0.33 -0.30 -0.55 8.42 7.92 1xq8A1 LYS 6 HA 0.01 0.03 0.33 -0.75 4.32 3.93 1xq8A1 LYS 6 HB2 -0.03 0.09 0.06 -0.04 1.87 1.95 1xq8A1 LYS 6 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.70 1xq8A1 LYS 6 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 1xq8A1 LYS 6 HG3 0.00 0.02 -0.06 -0.04 1.46 1.37 1xq8A1 LYS 6 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1xq8A1 LYS 6 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1xq8A1 LYS 6 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.90 1xq8A1 LYS 6 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1xq8A1 GLY 7 H -0.02 0.39 -0.16 -0.55 8.43 8.08 1xq8A1 GLY 7 HA2 -0.01 -0.01 0.37 -0.51 4.01 3.85 1xq8A1 GLY 7 HA3 -0.02 0.07 0.34 -0.51 4.01 3.90 1xq8A1 LEU 8 H 0.04 0.47 -0.53 -0.55 8.37 7.80 1xq8A1 LEU 8 HA 0.03 0.01 0.57 -0.75 4.35 4.21 1xq8A1 LEU 8 HB2 0.06 0.04 0.09 -0.04 1.64 1.79 1xq8A1 LEU 8 HB3 0.04 0.07 0.20 -0.04 1.64 1.91 1xq8A1 LEU 8 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 1xq8A1 LEU 8 HD13 0.04 -0.00 0.01 -0.04 0.93 0.93 1xq8A1 LEU 8 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.85 1xq8A1 SER 9 H 0.02 0.82 0.20 -0.55 8.46 8.95 1xq8A1 SER 9 HA 0.01 -0.02 0.43 -0.75 4.49 4.16 1xq8A1 SER 9 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 1xq8A1 SER 9 HB3 0.01 0.09 0.14 -0.04 3.93 4.12 1xq8A1 LYS 10 H 0.01 0.51 -0.52 -0.55 8.42 7.85 1xq8A1 LYS 10 HA 0.00 0.04 0.50 -0.75 4.32 4.10 1xq8A1 LYS 10 HB2 -0.00 0.04 0.01 -0.04 1.87 1.87 1xq8A1 LYS 10 HB3 -0.00 0.11 0.10 -0.04 1.79 1.96 1xq8A1 LYS 10 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.25 1xq8A1 LYS 10 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1xq8A1 LYS 10 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1xq8A1 LYS 10 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1xq8A1 LYS 10 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1xq8A1 LYS 10 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1xq8A1 ALA 11 H 0.01 0.46 -0.09 -0.55 8.40 8.23 1xq8A1 ALA 11 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1xq8A1 ALA 11 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 1xq8A1 LYS 12 H 0.01 0.55 -0.06 -0.55 8.42 8.36 1xq8A1 LYS 12 HA 0.00 -0.02 0.38 -0.75 4.32 3.94 1xq8A1 LYS 12 HB2 0.01 0.05 0.12 -0.04 1.87 2.00 1xq8A1 LYS 12 HB3 0.01 0.12 0.06 -0.04 1.79 1.94 1xq8A1 LYS 12 HG2 0.00 -0.02 -0.08 -0.04 1.46 1.32 1xq8A1 LYS 12 HG3 0.00 -0.03 0.07 -0.04 1.46 1.46 1xq8A1 LYS 12 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1xq8A1 LYS 12 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1xq8A1 LYS 12 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1xq8A1 LYS 12 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1xq8A1 GLU 13 H 0.00 0.33 -0.64 -0.55 8.60 7.74 1xq8A1 GLU 13 HA 0.00 0.00 0.43 -0.75 4.29 3.97 1xq8A1 GLU 13 HB2 0.00 0.08 0.15 -0.04 2.09 2.29 1xq8A1 GLU 13 HB3 0.00 0.21 0.14 -0.04 1.99 2.30 1xq8A1 GLU 13 HG2 -0.00 -0.04 -0.08 -0.04 2.34 2.17 1xq8A1 GLU 13 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.35 1xq8A1 GLY 14 H 0.00 0.45 -0.21 -0.55 8.43 8.12 1xq8A1 GLY 14 HA2 -0.00 0.04 0.59 -0.51 4.01 4.14 1xq8A1 GLY 14 HA3 0.00 0.06 0.35 -0.51 4.01 3.92 1xq8A1 VAL 15 H 0.00 0.60 0.04 -0.55 8.24 8.33 1xq8A1 VAL 15 HA 0.00 0.01 0.38 -0.75 4.13 3.77 1xq8A1 VAL 15 HB 0.00 0.08 0.13 -0.04 2.12 2.29 1xq8A1 VAL 15 HG13 0.00 -0.01 -0.05 -0.04 0.97 0.87 1xq8A1 VAL 15 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 1xq8A1 VAL 16 H 0.00 0.51 -0.32 -0.55 8.24 7.88 1xq8A1 VAL 16 HA 0.00 0.03 0.50 -0.75 4.13 3.90 1xq8A1 VAL 16 HB 0.00 0.11 0.16 -0.04 2.12 2.35 1xq8A1 VAL 16 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 1xq8A1 VAL 16 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1xq8A1 ALA 17 H -0.00 0.47 -0.10 -0.55 8.40 8.23 1xq8A1 ALA 17 HA -0.00 -0.01 0.42 -0.75 4.34 3.99 1xq8A1 ALA 17 HB3 -0.00 0.02 0.17 -0.04 1.41 1.55 1xq8A1 ALA 18 H -0.00 0.69 -0.25 -0.55 8.40 8.28 1xq8A1 ALA 18 HA -0.00 -0.01 0.46 -0.75 4.34 4.04 1xq8A1 ALA 18 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1xq8A1 ALA 19 H -0.00 0.41 -0.32 -0.55 8.40 7.94 1xq8A1 ALA 19 HA -0.00 -0.02 0.44 -0.75 4.34 4.01 1xq8A1 ALA 19 HB3 -0.00 0.05 0.17 -0.04 1.41 1.58 1xq8A1 GLU 20 H -0.00 0.57 -0.01 -0.55 8.60 8.61 1xq8A1 GLU 20 HA -0.00 0.00 0.35 -0.75 4.29 3.89 1xq8A1 GLU 20 HB2 -0.00 0.12 0.14 -0.04 2.09 2.31 1xq8A1 GLU 20 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.95 1xq8A1 GLU 20 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.31 1xq8A1 GLU 20 HG3 -0.00 0.11 0.10 -0.04 2.34 2.50 1xq8A1 LYS 21 H -0.00 0.40 -0.39 -0.55 8.42 7.87 1xq8A1 LYS 21 HA -0.00 0.03 0.50 -0.75 4.32 4.10 1xq8A1 LYS 21 HB2 -0.00 0.09 0.14 -0.04 1.87 2.06 1xq8A1 LYS 21 HB3 -0.00 0.05 0.19 -0.04 1.79 1.98 1xq8A1 LYS 21 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.28 1xq8A1 LYS 21 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1xq8A1 LYS 21 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1xq8A1 LYS 21 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1xq8A1 LYS 21 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1xq8A1 LYS 21 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1xq8A1 THR 22 H -0.00 0.87 0.16 -0.55 8.28 8.76 1xq8A1 THR 22 HA -0.00 -0.04 0.45 -0.75 4.39 4.04 1xq8A1 THR 22 HB -0.00 0.05 0.14 -0.04 4.32 4.47 1xq8A1 THR 22 HG23 -0.00 -0.03 0.03 -0.04 1.22 1.18 1xq8A1 LYS 23 H -0.00 0.84 -0.32 -0.55 8.42 8.38 1xq8A1 LYS 23 HA -0.00 -0.01 0.50 -0.75 4.32 4.05 1xq8A1 LYS 23 HB2 -0.00 0.00 0.04 -0.04 1.87 1.87 1xq8A1 LYS 23 HB3 -0.00 0.10 0.07 -0.04 1.79 1.92 1xq8A1 LYS 23 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.33 1xq8A1 LYS 23 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.45 1xq8A1 LYS 23 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1xq8A1 LYS 23 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 1xq8A1 LYS 23 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xq8A1 LYS 23 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1xq8A1 GLN 24 H -0.00 0.44 -0.26 -0.55 8.47 8.11 1xq8A1 GLN 24 HA -0.00 0.03 0.63 -0.75 4.36 4.26 1xq8A1 GLN 24 HB2 -0.00 0.09 0.19 -0.04 2.15 2.39 1xq8A1 GLN 24 HB3 -0.00 0.07 0.19 -0.04 2.02 2.24 1xq8A1 GLN 24 HG2 -0.00 -0.05 0.00 -0.04 2.40 2.30 1xq8A1 GLN 24 HG3 -0.00 -0.04 0.12 -0.04 2.39 2.43 1xq8A1 GLN 24 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 1xq8A1 GLN 24 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1xq8A1 GLY 25 H -0.00 0.49 -0.16 -0.55 8.43 8.21 1xq8A1 GLY 25 HA2 -0.00 0.04 0.51 -0.51 4.01 4.05 1xq8A1 GLY 25 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1xq8A1 VAL 26 H -0.00 0.49 -0.03 -0.55 8.24 8.15 1xq8A1 VAL 26 HA -0.00 0.00 0.39 -0.75 4.13 3.77 1xq8A1 VAL 26 HB -0.00 -0.03 0.04 -0.04 2.12 2.08 1xq8A1 VAL 26 HG13 -0.00 0.03 0.08 -0.04 0.97 1.04 1xq8A1 VAL 26 HG23 -0.00 0.05 0.08 -0.04 0.95 1.03 1xq8A1 ALA 27 H -0.00 0.26 -0.56 -0.55 8.40 7.55 1xq8A1 ALA 27 HA -0.00 0.01 0.39 -0.75 4.34 3.98 1xq8A1 ALA 27 HB3 -0.00 0.06 0.12 -0.04 1.41 1.55 1xq8A1 GLU 28 H -0.00 0.44 -0.11 -0.55 8.60 8.38 1xq8A1 GLU 28 HA -0.01 0.01 0.45 -0.75 4.29 4.00 1xq8A1 GLU 28 HB2 -0.01 0.11 0.17 -0.04 2.09 2.32 1xq8A1 GLU 28 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.93 1xq8A1 GLU 28 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.30 1xq8A1 GLU 28 HG3 -0.00 0.10 0.12 -0.04 2.34 2.51 1xq8A1 ALA 29 H -0.01 0.56 -0.20 -0.55 8.40 8.22 1xq8A1 ALA 29 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1xq8A1 ALA 29 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1xq8A1 ALA 30 H -0.01 0.72 -0.17 -0.55 8.40 8.40 1xq8A1 ALA 30 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1xq8A1 ALA 30 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 1xq8A1 GLY 31 H -0.01 0.42 -0.05 -0.55 8.43 8.25 1xq8A1 GLY 31 HA2 -0.01 0.00 0.41 -0.51 4.01 3.90 1xq8A1 GLY 31 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 1xq8A1 LYS 32 H -0.01 0.41 -0.54 -0.55 8.42 7.73 1xq8A1 LYS 32 HA -0.01 0.01 0.51 -0.75 4.32 4.07 1xq8A1 LYS 32 HB2 -0.01 0.13 0.11 -0.04 1.87 2.07 1xq8A1 LYS 32 HB3 -0.01 0.06 0.18 -0.04 1.79 1.98 1xq8A1 LYS 32 HG2 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1xq8A1 LYS 32 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.43 1xq8A1 LYS 32 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1xq8A1 LYS 32 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1xq8A1 LYS 32 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1xq8A1 LYS 32 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1xq8A1 THR 33 H -0.01 0.80 0.10 -0.55 8.28 8.61 1xq8A1 THR 33 HA -0.03 -0.02 0.46 -0.75 4.39 4.05 1xq8A1 THR 33 HB -0.01 0.11 0.11 -0.04 4.32 4.49 1xq8A1 THR 33 HG23 -0.02 -0.03 0.05 -0.04 1.22 1.18 1xq8A1 LYS 34 H -0.01 0.36 -0.55 -0.55 8.42 7.66 1xq8A1 LYS 34 HA -0.01 -0.00 0.41 -0.75 4.32 3.96 1xq8A1 LYS 34 HB2 -0.01 0.04 0.13 -0.04 1.87 1.98 1xq8A1 LYS 34 HB3 -0.01 0.16 0.10 -0.04 1.79 2.00 1xq8A1 LYS 34 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1xq8A1 LYS 34 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1xq8A1 LYS 34 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1xq8A1 LYS 34 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1xq8A1 LYS 34 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1xq8A1 LYS 34 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1xq8A1 GLU 35 H -0.02 0.39 -0.23 -0.55 8.60 8.19 1xq8A1 GLU 35 HA -0.02 0.04 0.57 -0.75 4.29 4.13 1xq8A1 GLU 35 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.12 1xq8A1 GLU 35 HB3 -0.02 0.10 0.11 -0.04 1.99 2.14 1xq8A1 GLU 35 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 1xq8A1 GLU 35 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.35 1xq8A1 GLY 36 H -0.04 0.22 -0.38 -0.55 8.43 7.68 1xq8A1 GLY 36 HA2 -0.09 0.01 0.35 -0.51 4.01 3.77 1xq8A1 GLY 36 HA3 -0.07 -0.02 0.31 -0.51 4.01 3.73 1xq8A1 VAL 37 H -0.06 0.31 -0.11 -0.55 8.24 7.83 1xq8A1 VAL 37 HA -0.10 -0.03 0.33 -0.75 4.13 3.58 1xq8A1 VAL 37 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 1xq8A1 VAL 37 HG13 -0.03 0.01 0.06 -0.04 0.97 0.97 1xq8A1 VAL 37 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.92 1xq8A1 LEU 38 H -0.06 0.13 -0.70 -0.55 8.37 7.20 1xq8A1 LEU 38 HA 0.04 -0.05 0.66 -0.75 4.35 4.24 1xq8A1 LEU 38 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 1xq8A1 LEU 38 HB3 -0.01 0.06 0.20 -0.04 1.64 1.84 1xq8A1 LEU 38 HG 0.05 0.19 -0.05 -0.04 1.64 1.79 1xq8A1 LEU 38 HD13 0.04 -0.03 0.04 -0.04 0.93 0.94 1xq8A1 LEU 38 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 1xq8A1 TYR 39 H 0.23 0.04 0.20 -0.55 8.29 8.21 1xq8A1 TYR 39 HA 0.00 0.14 0.42 -0.75 4.56 4.37 1xq8A1 TYR 39 HB2 0.00 -0.03 0.13 -0.04 3.06 3.12 1xq8A1 TYR 39 HB3 0.00 -0.11 0.03 -0.04 2.98 2.86 1xq8A1 TYR 39 HD2 0.00 -0.03 0.07 -0.04 7.15 7.16 1xq8A1 TYR 39 HE2 0.00 -0.02 0.03 -0.04 6.85 6.82 1xq8A1 VAL 40 H 0.13 0.17 0.03 -0.55 8.24 8.03 1xq8A1 VAL 40 HA 0.06 0.15 0.75 -0.75 4.13 4.33 1xq8A1 VAL 40 HB 0.02 -0.04 0.24 -0.04 2.12 2.30 1xq8A1 VAL 40 HG13 0.02 -0.05 0.05 -0.04 0.97 0.95 1xq8A1 VAL 40 HG23 0.01 0.11 -0.23 -0.04 0.95 0.79 1xq8A1 GLY 41 H 0.06 0.24 0.01 -0.55 8.43 8.19 1xq8A1 GLY 41 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 1xq8A1 GLY 41 HA3 0.03 0.05 0.29 -0.51 4.01 3.87 1xq8A1 SER 42 H 0.03 -0.12 -1.20 -0.55 8.46 6.62 1xq8A1 SER 42 HA 0.02 0.09 0.55 -0.75 4.49 4.40 1xq8A1 SER 42 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 1xq8A1 SER 42 HB3 0.02 0.01 0.03 -0.04 3.93 3.95 1xq8A1 LYS 43 H 0.03 0.22 0.04 -0.55 8.42 8.15 1xq8A1 LYS 43 HA 0.02 0.06 0.62 -0.75 4.32 4.27 1xq8A1 LYS 43 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 1xq8A1 LYS 43 HB3 0.01 0.04 0.24 -0.04 1.79 2.05 1xq8A1 LYS 43 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 1xq8A1 LYS 43 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1xq8A1 LYS 43 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 1xq8A1 LYS 43 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1xq8A1 LYS 43 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xq8A1 LYS 43 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 1xq8A1 THR 44 H 0.03 0.32 0.09 -0.55 8.28 8.16 1xq8A1 THR 44 HA 0.03 0.20 0.62 -0.75 4.39 4.49 1xq8A1 THR 44 HB 0.02 -0.08 0.07 -0.04 4.32 4.29 1xq8A1 THR 44 HG23 0.02 -0.05 0.10 -0.04 1.22 1.24 1xq8A1 LYS 45 H 0.03 0.21 0.16 -0.55 8.42 8.26 1xq8A1 LYS 45 HA 0.02 0.11 0.40 -0.75 4.32 4.10 1xq8A1 LYS 45 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 1xq8A1 LYS 45 HB3 0.02 0.05 0.06 -0.04 1.79 1.88 1xq8A1 LYS 45 HG2 0.02 0.06 0.09 -0.04 1.46 1.59 1xq8A1 LYS 45 HG3 0.03 -0.03 0.17 -0.04 1.46 1.59 1xq8A1 LYS 45 HD2 0.02 -0.01 0.06 -0.04 1.69 1.72 1xq8A1 LYS 45 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1xq8A1 LYS 45 HE2 0.03 -0.00 0.05 -0.04 2.99 3.03 1xq8A1 LYS 45 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1xq8A1 GLU 46 H 0.02 0.14 -0.07 -0.55 8.60 8.14 1xq8A1 GLU 46 HA 0.02 0.05 0.35 -0.75 4.29 3.96 1xq8A1 GLU 46 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1xq8A1 GLU 46 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 1xq8A1 GLU 46 HG2 0.00 0.02 -0.13 -0.04 2.34 2.19 1xq8A1 GLU 46 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1xq8A1 GLY 47 H 0.03 0.08 -0.65 -0.55 8.43 7.35 1xq8A1 GLY 47 HA2 0.08 0.05 0.45 -0.51 4.01 4.07 1xq8A1 GLY 47 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 1xq8A1 VAL 48 H 0.03 0.52 -0.04 -0.55 8.24 8.20 1xq8A1 VAL 48 HA 0.02 0.02 0.46 -0.75 4.13 3.88 1xq8A1 VAL 48 HB 0.02 0.09 0.21 -0.04 2.12 2.40 1xq8A1 VAL 48 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 1xq8A1 VAL 48 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 1xq8A1 VAL 49 H 0.03 0.54 -0.06 -0.55 8.24 8.20 1xq8A1 VAL 49 HA 0.02 0.01 0.37 -0.75 4.13 3.77 1xq8A1 VAL 49 HB 0.04 0.11 0.11 -0.04 2.12 2.35 1xq8A1 VAL 49 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 1xq8A1 VAL 49 HG23 0.02 0.01 0.00 -0.04 0.95 0.94 1xq8A1 HIS 50 H 0.12 0.41 -0.38 -0.55 8.41 8.02 1xq8A1 HIS 50 HA 0.00 0.02 0.45 -0.75 4.63 4.35 1xq8A1 HIS 50 HB2 0.00 0.01 0.12 -0.04 3.26 3.36 1xq8A1 HIS 50 HB3 0.00 0.15 0.14 -0.04 3.20 3.44 1xq8A1 HIS 50 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1xq8A1 HIS 50 HE1 0.00 -0.00 0.01 -0.04 7.75 7.72 1xq8A1 GLY 51 H 0.02 0.39 -0.33 -0.55 8.43 7.96 1xq8A1 GLY 51 HA2 -0.16 0.03 0.51 -0.51 4.01 3.87 1xq8A1 GLY 51 HA3 -0.05 0.07 0.39 -0.51 4.01 3.91 1xq8A1 VAL 52 H -0.02 0.53 0.08 -0.55 8.24 8.28 1xq8A1 VAL 52 HA -0.03 -0.01 0.38 -0.75 4.13 3.71 1xq8A1 VAL 52 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1xq8A1 VAL 52 HG13 -0.01 0.01 0.05 -0.04 0.97 0.98 1xq8A1 VAL 52 HG23 -0.00 0.05 0.03 -0.04 0.95 0.99 1xq8A1 ALA 53 H -0.04 0.34 -0.62 -0.55 8.40 7.53 1xq8A1 ALA 53 HA -0.01 0.02 0.44 -0.75 4.34 4.03 1xq8A1 ALA 53 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 1xq8A1 THR 54 H -0.17 0.51 -0.16 -0.55 8.28 7.91 1xq8A1 THR 54 HA -0.08 0.04 0.58 -0.75 4.39 4.18 1xq8A1 THR 54 HB -0.16 0.06 0.21 -0.04 4.32 4.39 1xq8A1 THR 54 HG23 -0.08 -0.03 0.02 -0.04 1.22 1.09 1xq8A1 VAL 55 H -0.07 0.62 0.01 -0.55 8.24 8.25 1xq8A1 VAL 55 HA -0.03 -0.01 0.44 -0.75 4.13 3.77 1xq8A1 VAL 55 HB -0.03 0.11 0.10 -0.04 2.12 2.25 1xq8A1 VAL 55 HG13 -0.02 -0.02 0.00 -0.04 0.97 0.89 1xq8A1 VAL 55 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1xq8A1 ALA 56 H -0.03 0.34 -0.68 -0.55 8.40 7.48 1xq8A1 ALA 56 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1xq8A1 ALA 56 HB3 -0.01 0.07 0.10 -0.04 1.41 1.53 1xq8A1 GLU 57 H -0.02 0.43 -0.33 -0.55 8.60 8.13 1xq8A1 GLU 57 HA -0.01 0.08 0.55 -0.75 4.29 4.16 1xq8A1 GLU 57 HB2 -0.02 0.16 0.22 -0.04 2.09 2.41 1xq8A1 GLU 57 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 1xq8A1 GLU 57 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 1xq8A1 GLU 57 HG3 -0.01 0.16 0.13 -0.04 2.34 2.58 1xq8A1 LYS 58 H -0.02 0.34 -0.06 -0.55 8.42 8.13 1xq8A1 LYS 58 HA -0.01 0.05 0.50 -0.75 4.32 4.11 1xq8A1 LYS 58 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 1xq8A1 LYS 58 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 1xq8A1 LYS 58 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1xq8A1 LYS 58 HG3 -0.02 0.07 0.07 -0.04 1.46 1.54 1xq8A1 LYS 58 HD2 -0.02 0.01 0.01 -0.04 1.69 1.64 1xq8A1 LYS 58 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1xq8A1 LYS 58 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1xq8A1 LYS 58 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1xq8A1 THR 59 H -0.01 0.53 -0.17 -0.55 8.28 8.08 1xq8A1 THR 59 HA -0.01 -0.03 0.36 -0.75 4.39 3.96 1xq8A1 THR 59 HB -0.01 0.15 0.04 -0.04 4.32 4.47 1xq8A1 THR 59 HG23 -0.01 -0.03 0.05 -0.04 1.22 1.19 1xq8A1 LYS 60 H -0.01 0.30 -0.86 -0.55 8.42 7.30 1xq8A1 LYS 60 HA -0.00 0.02 0.49 -0.75 4.32 4.08 1xq8A1 LYS 60 HB2 -0.00 0.26 0.17 -0.04 1.87 2.26 1xq8A1 LYS 60 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 1xq8A1 LYS 60 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.39 1xq8A1 LYS 60 HG3 -0.00 0.19 0.09 -0.04 1.46 1.69 1xq8A1 LYS 60 HD2 -0.00 0.03 0.10 -0.04 1.69 1.78 1xq8A1 LYS 60 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.62 1xq8A1 LYS 60 HE2 -0.00 0.09 0.01 -0.04 2.99 3.05 1xq8A1 LYS 60 HE3 0.00 -0.03 0.01 -0.04 2.99 2.92 1xq8A1 GLU 61 H -0.00 0.37 -0.00 -0.55 8.60 8.42 1xq8A1 GLU 61 HA -0.00 0.04 0.48 -0.75 4.29 4.06 1xq8A1 GLU 61 HB2 -0.00 0.09 0.17 -0.04 2.09 2.31 1xq8A1 GLU 61 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 1xq8A1 GLU 61 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1xq8A1 GLU 61 HG3 -0.00 0.07 0.11 -0.04 2.34 2.48 1xq8A1 GLN 62 H -0.01 0.38 -0.43 -0.55 8.47 7.87 1xq8A1 GLN 62 HA -0.00 0.08 0.58 -0.75 4.36 4.26 1xq8A1 GLN 62 HB2 -0.01 0.03 0.04 -0.04 2.15 2.17 1xq8A1 GLN 62 HB3 -0.01 0.06 0.18 -0.04 2.02 2.22 1xq8A1 GLN 62 HG2 -0.00 -0.04 -0.19 -0.04 2.40 2.12 1xq8A1 GLN 62 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 1xq8A1 GLN 62 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 1xq8A1 GLN 62 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1xq8A1 VAL 63 H -0.00 0.58 0.11 -0.55 8.24 8.38 1xq8A1 VAL 63 HA -0.00 -0.03 0.37 -0.75 4.13 3.71 1xq8A1 VAL 63 HB -0.00 -0.03 0.08 -0.04 2.12 2.12 1xq8A1 VAL 63 HG13 -0.00 0.03 0.12 -0.04 0.97 1.08 1xq8A1 VAL 63 HG23 -0.00 0.03 0.08 -0.04 0.95 1.01 1xq8A1 THR 64 H -0.00 0.34 -0.63 -0.55 8.28 7.43 1xq8A1 THR 64 HA -0.00 0.02 0.43 -0.75 4.39 4.09 1xq8A1 THR 64 HB -0.00 -0.04 -0.00 -0.04 4.32 4.24 1xq8A1 THR 64 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1xq8A1 ASN 65 H -0.00 0.40 -0.12 -0.55 8.53 8.26 1xq8A1 ASN 65 HA -0.00 0.04 0.48 -0.75 4.76 4.52 1xq8A1 ASN 65 HB2 -0.00 0.10 0.28 -0.04 2.88 3.22 1xq8A1 ASN 65 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1xq8A1 ASN 65 HD21 -0.00 -0.02 0.07 -0.04 7.03 7.04 1xq8A1 ASN 65 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1xq8A1 VAL 66 H -0.00 0.67 -0.02 -0.55 8.24 8.34 1xq8A1 VAL 66 HA -0.00 0.05 0.54 -0.75 4.13 3.96 1xq8A1 VAL 66 HB -0.00 0.06 0.03 -0.04 2.12 2.17 1xq8A1 VAL 66 HG13 -0.00 -0.02 -0.00 -0.04 0.97 0.90 1xq8A1 VAL 66 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 1xq8A1 GLY 67 H -0.00 0.56 -0.31 -0.55 8.43 8.13 1xq8A1 GLY 67 HA2 -0.00 -0.08 0.40 -0.51 4.01 3.82 1xq8A1 GLY 67 HA3 -0.00 0.13 0.38 -0.51 4.01 4.01 1xq8A1 GLY 68 H -0.00 0.39 -0.51 -0.55 8.43 7.76 1xq8A1 GLY 68 HA2 -0.00 0.05 0.54 -0.51 4.01 4.09 1xq8A1 GLY 68 HA3 -0.00 0.07 0.30 -0.51 4.01 3.87 1xq8A1 ALA 69 H -0.00 0.46 -0.31 -0.55 8.40 8.00 1xq8A1 ALA 69 HA -0.00 0.07 0.63 -0.75 4.34 4.29 1xq8A1 ALA 69 HB3 -0.00 0.02 0.16 -0.04 1.41 1.54 1xq8A1 VAL 70 H -0.00 0.60 0.08 -0.55 8.24 8.37 1xq8A1 VAL 70 HA -0.00 0.00 0.41 -0.75 4.13 3.78 1xq8A1 VAL 70 HB -0.00 -0.02 0.03 -0.04 2.12 2.09 1xq8A1 VAL 70 HG13 -0.00 0.00 0.03 -0.04 0.97 0.96 1xq8A1 VAL 70 HG23 -0.00 0.05 0.07 -0.04 0.95 1.03 1xq8A1 VAL 71 H -0.00 0.32 -0.43 -0.55 8.24 7.58 1xq8A1 VAL 71 HA -0.00 0.03 0.42 -0.75 4.13 3.82 1xq8A1 VAL 71 HB -0.00 0.09 0.10 -0.04 2.12 2.27 1xq8A1 VAL 71 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 1xq8A1 VAL 71 HG23 -0.00 0.05 0.08 -0.04 0.95 1.03 1xq8A1 THR 72 H -0.00 0.35 -0.24 -0.55 8.28 7.84 1xq8A1 THR 72 HA -0.00 0.02 0.45 -0.75 4.39 4.10 1xq8A1 THR 72 HB -0.00 -0.06 0.06 -0.04 4.32 4.28 1xq8A1 THR 72 HG23 -0.00 0.01 0.11 -0.04 1.22 1.29 1xq8A1 GLY 73 H -0.00 0.65 -0.15 -0.55 8.43 8.38 1xq8A1 GLY 73 HA2 -0.00 0.01 0.42 -0.51 4.01 3.92 1xq8A1 GLY 73 HA3 -0.00 0.05 0.32 -0.51 4.01 3.87 1xq8A1 VAL 74 H -0.00 0.66 -0.04 -0.55 8.24 8.31 1xq8A1 VAL 74 HA -0.00 -0.04 0.37 -0.75 4.13 3.71 1xq8A1 VAL 74 HB -0.00 0.15 0.16 -0.04 2.12 2.38 1xq8A1 VAL 74 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1xq8A1 VAL 74 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 1xq8A1 THR 75 H -0.00 0.43 -0.48 -0.55 8.28 7.68 1xq8A1 THR 75 HA -0.00 -0.03 0.42 -0.75 4.39 4.02 1xq8A1 THR 75 HB -0.00 0.18 0.17 -0.04 4.32 4.63 1xq8A1 THR 75 HG23 -0.00 -0.03 0.02 -0.04 1.22 1.16 1xq8A1 ALA 76 H -0.00 0.52 -0.12 -0.55 8.40 8.25 1xq8A1 ALA 76 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1xq8A1 ALA 76 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1xq8A1 VAL 77 H -0.01 0.50 -0.13 -0.55 8.24 8.06 1xq8A1 VAL 77 HA -0.01 0.02 0.45 -0.75 4.13 3.83 1xq8A1 VAL 77 HB -0.01 0.12 0.12 -0.04 2.12 2.32 1xq8A1 VAL 77 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1xq8A1 VAL 77 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.93 1xq8A1 ALA 78 H -0.01 0.58 -0.23 -0.55 8.40 8.20 1xq8A1 ALA 78 HA -0.01 -0.00 0.45 -0.75 4.34 4.03 1xq8A1 ALA 78 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 1xq8A1 GLN 79 H -0.01 0.54 -0.05 -0.55 8.47 8.41 1xq8A1 GLN 79 HA -0.01 0.01 0.50 -0.75 4.36 4.11 1xq8A1 GLN 79 HB2 -0.01 0.13 0.13 -0.04 2.15 2.36 1xq8A1 GLN 79 HB3 -0.01 -0.05 0.10 -0.04 2.02 2.03 1xq8A1 GLN 79 HG2 -0.01 -0.04 0.06 -0.04 2.40 2.37 1xq8A1 GLN 79 HG3 -0.01 0.08 0.10 -0.04 2.39 2.52 1xq8A1 GLN 79 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1xq8A1 GLN 79 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1xq8A1 LYS 80 H -0.01 0.27 -0.66 -0.55 8.42 7.47 1xq8A1 LYS 80 HA -0.01 0.04 0.58 -0.75 4.32 4.18 1xq8A1 LYS 80 HB2 -0.01 0.19 0.14 -0.04 1.87 2.15 1xq8A1 LYS 80 HB3 -0.01 0.07 0.11 -0.04 1.79 1.91 1xq8A1 LYS 80 HG2 -0.01 -0.04 0.07 -0.04 1.46 1.44 1xq8A1 LYS 80 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.47 1xq8A1 LYS 80 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1xq8A1 LYS 80 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1xq8A1 LYS 80 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1xq8A1 LYS 80 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1xq8A1 THR 81 H -0.01 0.42 -0.24 -0.55 8.28 7.91 1xq8A1 THR 81 HA -0.01 0.06 0.60 -0.75 4.39 4.29 1xq8A1 THR 81 HB -0.01 0.05 0.20 -0.04 4.32 4.52 1xq8A1 THR 81 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1xq8A1 VAL 82 H -0.01 0.43 0.06 -0.55 8.24 8.18 1xq8A1 VAL 82 HA -0.01 0.02 0.37 -0.75 4.13 3.76 1xq8A1 VAL 82 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 1xq8A1 VAL 82 HG13 -0.01 0.02 0.10 -0.04 0.97 1.04 1xq8A1 VAL 82 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1xq8A1 GLU 83 H -0.01 0.28 -0.52 -0.55 8.60 7.80 1xq8A1 GLU 83 HA -0.01 0.02 0.42 -0.75 4.29 3.97 1xq8A1 GLU 83 HB2 -0.01 0.12 0.09 -0.04 2.09 2.25 1xq8A1 GLU 83 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1xq8A1 GLU 83 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1xq8A1 GLU 83 HG3 -0.01 0.16 0.13 -0.04 2.34 2.58 1xq8A1 GLY 84 H -0.01 0.37 -0.23 -0.55 8.43 8.01 1xq8A1 GLY 84 HA2 -0.02 -0.03 0.40 -0.51 4.01 3.85 1xq8A1 GLY 84 HA3 -0.01 0.08 0.36 -0.51 4.01 3.92 1xq8A1 ALA 85 H -0.01 0.40 -0.67 -0.55 8.40 7.57 1xq8A1 ALA 85 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 1xq8A1 ALA 85 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1xq8A1 GLY 86 H -0.02 0.55 -0.22 -0.55 8.43 8.20 1xq8A1 GLY 86 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.85 1xq8A1 GLY 86 HA3 -0.02 0.08 0.34 -0.51 4.01 3.89 1xq8A1 SER 87 H -0.02 0.33 -0.25 -0.55 8.46 7.97 1xq8A1 SER 87 HA -0.03 0.01 0.41 -0.75 4.49 4.13 1xq8A1 SER 87 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1xq8A1 SER 87 HB3 -0.02 0.16 0.16 -0.04 3.93 4.18 1xq8A1 ILE 88 H -0.03 0.35 -0.18 -0.55 8.25 7.84 1xq8A1 ILE 88 HA -0.04 -0.01 0.42 -0.75 4.18 3.79 1xq8A1 ILE 88 HB -0.03 0.15 0.17 -0.04 1.89 2.14 1xq8A1 ILE 88 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.42 1xq8A1 ILE 88 HG13 -0.02 0.13 0.10 -0.04 1.21 1.38 1xq8A1 ILE 88 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1xq8A1 ILE 88 HD13 -0.02 -0.01 -0.00 -0.04 0.88 0.80 1xq8A1 ALA 89 H -0.04 0.55 -0.14 -0.55 8.40 8.23 1xq8A1 ALA 89 HA -0.05 -0.04 0.37 -0.75 4.34 3.87 1xq8A1 ALA 89 HB3 -0.03 0.04 0.11 -0.04 1.41 1.50 1xq8A1 ALA 90 H -0.05 0.39 -0.31 -0.55 8.40 7.88 1xq8A1 ALA 90 HA -0.07 0.08 0.44 -0.75 4.34 4.03 1xq8A1 ALA 90 HB3 -0.05 0.01 0.11 -0.04 1.41 1.44 1xq8A1 ALA 91 H -0.09 0.41 -0.08 -0.55 8.40 8.09 1xq8A1 ALA 91 HA -0.16 -0.04 0.31 -0.75 4.34 3.70 1xq8A1 ALA 91 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.38 1xq8A1 THR 92 H -0.16 0.47 -0.30 -0.55 8.28 7.74 1xq8A1 THR 92 HA -0.32 0.00 0.53 -0.75 4.39 3.85 1xq8A1 THR 92 HB -0.10 0.05 0.11 -0.04 4.32 4.34 1xq8A1 THR 92 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.08 1xq8A1 GLY 93 H -0.17 0.78 0.05 -0.55 8.43 8.55 1xq8A1 GLY 93 HA2 -0.04 -0.04 0.59 -0.51 4.01 4.00 1xq8A1 GLY 93 HA3 -0.06 -0.06 0.38 -0.51 4.01 3.75 1xq8A1 PHE 94 H 0.05 0.18 0.19 -0.55 8.34 8.20 1xq8A1 PHE 94 HA 0.00 0.08 0.34 -0.75 4.62 4.28 1xq8A1 PHE 94 HB2 0.00 -0.07 0.01 -0.04 3.15 3.04 1xq8A1 PHE 94 HB3 0.00 -0.03 0.01 -0.04 3.06 3.00 1xq8A1 PHE 94 HD2 0.00 -0.08 0.10 -0.04 7.28 7.26 1xq8A1 PHE 94 HE2 0.00 -0.08 0.08 -0.04 7.38 7.34 1xq8A1 PHE 94 HZ 0.00 -0.09 0.06 -0.04 7.32 7.26 1xq8A1 VAL 95 H 0.12 0.07 0.14 -0.55 8.24 8.02 1xq8A1 VAL 95 HA 0.04 -0.01 0.41 -0.75 4.13 3.82 1xq8A1 VAL 95 HB 0.04 0.07 0.10 -0.04 2.12 2.28 1xq8A1 VAL 95 HG13 0.02 -0.00 0.09 -0.04 0.97 1.04 1xq8A1 VAL 95 HG23 0.07 -0.01 0.12 -0.04 0.95 1.09 1xq8A1 LYS 96 H 0.05 0.08 0.27 -0.55 8.42 8.26 1xq8A1 LYS 96 HA 0.05 0.02 0.29 -0.75 4.32 3.93 1xq8A1 LYS 96 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 1xq8A1 LYS 96 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.71 1xq8A1 LYS 96 HG2 0.02 -0.13 -0.01 -0.04 1.46 1.31 1xq8A1 LYS 96 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 1xq8A1 LYS 96 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1xq8A1 LYS 96 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 1xq8A1 LYS 96 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1xq8A1 LYS 96 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 1xq8A1 LYS 97 H 0.02 0.12 0.04 -0.55 8.42 8.05 1xq8A1 LYS 97 HA 0.01 0.09 0.61 -0.75 4.32 4.28 1xq8A1 LYS 97 HB2 0.01 -0.08 0.00 -0.04 1.87 1.76 1xq8A1 LYS 97 HB3 0.02 0.17 -0.03 -0.04 1.79 1.91 1xq8A1 LYS 97 HG2 0.02 0.15 -0.17 -0.04 1.46 1.41 1xq8A1 LYS 97 HG3 0.01 -0.07 0.16 -0.04 1.46 1.52 1xq8A1 LYS 97 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 1xq8A1 LYS 97 HD3 -0.00 -0.07 0.00 -0.04 1.68 1.56 1xq8A1 LYS 97 HE2 0.02 0.16 -0.06 -0.04 2.99 3.06 1xq8A1 LYS 97 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1xq8A1 ASP 98 H 0.01 0.19 0.05 -0.55 8.40 8.11 1xq8A1 ASP 98 HA 0.01 0.12 0.81 -0.75 4.63 4.81 1xq8A1 ASP 98 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 1xq8A1 ASP 98 HB3 0.01 0.01 0.17 -0.04 2.70 2.85 1xq8A1 GLN 99 H 0.00 0.14 0.23 -0.55 8.47 8.29 1xq8A1 GLN 99 HA 0.00 0.07 0.42 -0.75 4.36 4.10 1xq8A1 GLN 99 HB2 0.00 -0.03 -0.01 -0.04 2.15 2.06 1xq8A1 GLN 99 HB3 0.00 0.17 0.04 -0.04 2.02 2.20 1xq8A1 GLN 99 HG2 0.00 -0.05 -0.71 -0.04 2.40 1.61 1xq8A1 GLN 99 HG3 0.00 -0.07 -0.10 -0.04 2.39 2.18 1xq8A1 GLN 99 HE21 0.00 0.02 -0.13 -0.04 6.97 6.83 1xq8A1 GLN 99 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1xq8A1 LEU 100 H 0.00 0.08 0.22 -0.55 8.37 8.13 1xq8A1 LEU 100 HA -0.00 0.19 0.89 -0.75 4.35 4.67 1xq8A1 LEU 100 HB2 -0.00 0.07 0.09 -0.04 1.64 1.75 1xq8A1 LEU 100 HB3 -0.00 -0.14 0.10 -0.04 1.64 1.56 1xq8A1 LEU 100 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 1xq8A1 LEU 100 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1xq8A1 LEU 100 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1xq8A1 GLY 101 H -0.00 0.03 0.18 -0.55 8.43 8.09 1xq8A1 GLY 101 HA2 -0.00 0.22 0.80 -0.51 4.01 4.52 1xq8A1 GLY 101 HA3 -0.00 0.04 0.23 -0.51 4.01 3.77 1xq8A1 LYS 102 H -0.00 -0.12 0.10 -0.55 8.42 7.84 1xq8A1 LYS 102 HA -0.01 -0.04 0.38 -0.75 4.32 3.90 1xq8A1 LYS 102 HB2 -0.01 -0.02 -0.11 -0.04 1.87 1.69 1xq8A1 LYS 102 HB3 -0.01 0.18 0.11 -0.04 1.79 2.04 1xq8A1 LYS 102 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.32 1xq8A1 LYS 102 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1xq8A1 LYS 102 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1xq8A1 LYS 102 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1xq8A1 LYS 102 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1xq8A1 LYS 102 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1xq8A1 ASN 103 H -0.00 0.10 -0.09 -0.55 8.53 7.99 1xq8A1 ASN 103 HA -0.00 0.17 0.69 -0.75 4.76 4.86 1xq8A1 ASN 103 HB2 -0.00 -0.03 0.03 -0.04 2.88 2.83 1xq8A1 ASN 103 HB3 -0.00 -0.01 0.04 -0.04 2.79 2.77 1xq8A1 ASN 103 HD21 -0.00 -0.08 -0.19 -0.04 7.03 6.72 1xq8A1 ASN 103 HD22 -0.00 0.07 -0.17 -0.04 7.74 7.60 1xq8A1 GLU 104 H -0.00 0.18 -0.03 -0.55 8.60 8.20 1xq8A1 GLU 104 HA -0.00 0.08 0.47 -0.75 4.29 4.08 1xq8A1 GLU 104 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 1xq8A1 GLU 104 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.02 1xq8A1 GLU 104 HG2 -0.00 0.13 -0.08 -0.04 2.34 2.35 1xq8A1 GLU 104 HG3 -0.00 0.03 0.02 -0.04 2.34 2.34 1xq8A1 GLU 105 H -0.00 0.05 -0.20 -0.55 8.60 7.90 1xq8A1 GLU 105 HA -0.00 0.05 0.30 -0.75 4.29 3.89 1xq8A1 GLU 105 HB2 -0.00 0.01 -0.40 -0.04 2.09 1.66 1xq8A1 GLU 105 HB3 -0.00 -0.13 0.01 -0.04 1.99 1.82 1xq8A1 GLU 105 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 1xq8A1 GLU 105 HG3 -0.00 0.19 0.29 -0.04 2.34 2.78 1xq8A1 GLY 106 H -0.00 0.21 0.02 -0.55 8.43 8.12 1xq8A1 GLY 106 HA2 -0.00 0.12 0.49 -0.51 4.01 4.11 1xq8A1 GLY 106 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 1xq8A1 ALA 107 H -0.00 0.30 -1.01 -0.55 8.40 7.13 1xq8A1 ALA 107 HA -0.00 0.02 0.22 -0.75 4.34 3.82 1xq8A1 ALA 107 HB3 -0.00 0.03 -0.00 -0.04 1.41 1.40 1xq8A1 PRO 108 HA -0.00 0.12 0.34 -0.51 4.44 4.38 1xq8A1 PRO 108 HB2 -0.00 0.09 0.17 -0.04 2.28 2.50 1xq8A1 PRO 108 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.96 1xq8A1 PRO 108 HG2 -0.00 0.09 0.02 -0.04 2.03 2.10 1xq8A1 PRO 108 HG3 -0.00 -0.01 0.02 -0.04 2.03 1.99 1xq8A1 PRO 108 HD2 -0.00 0.11 -0.04 -0.04 3.68 3.71 1xq8A1 PRO 108 HD3 -0.00 -0.15 -0.28 -0.04 3.65 3.17 1xq8A1 GLN 109 H -0.00 0.50 -0.22 -0.55 8.47 8.20 1xq8A1 GLN 109 HA -0.00 0.05 0.29 -0.75 4.36 3.94 1xq8A1 GLN 109 HB2 -0.00 0.01 0.22 -0.04 2.15 2.34 1xq8A1 GLN 109 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1xq8A1 GLN 109 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.33 1xq8A1 GLN 109 HG3 -0.00 0.04 -0.03 -0.04 2.39 2.36 1xq8A1 GLN 109 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 1xq8A1 GLN 109 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.65 1xq8A1 GLU 110 H -0.00 -0.07 0.18 -0.55 8.60 8.17 1xq8A1 GLU 110 HA 0.00 0.10 0.40 -0.75 4.29 4.03 1xq8A1 GLU 110 HB2 0.00 0.23 -0.17 -0.04 2.09 2.11 1xq8A1 GLU 110 HB3 0.00 -0.05 -0.11 -0.04 1.99 1.79 1xq8A1 GLU 110 HG2 0.00 -0.07 0.03 -0.04 2.34 2.26 1xq8A1 GLU 110 HG3 0.00 0.02 0.14 -0.04 2.34 2.46 1xq8A1 GLY 111 H 0.00 0.02 0.24 -0.55 8.43 8.15 1xq8A1 GLY 111 HA2 0.00 0.12 0.48 -0.51 4.01 4.10 1xq8A1 GLY 111 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 1xq8A1 ILE 112 H 0.00 0.11 0.18 -0.55 8.25 7.99 1xq8A1 ILE 112 HA -0.00 0.15 0.59 -0.75 4.18 4.17 1xq8A1 ILE 112 HB -0.00 0.02 0.02 -0.04 1.89 1.89 1xq8A1 ILE 112 HG12 0.00 -0.21 0.19 -0.04 1.49 1.43 1xq8A1 ILE 112 HG13 0.00 0.04 0.05 -0.04 1.21 1.26 1xq8A1 ILE 112 HG23 0.00 0.01 0.03 -0.04 0.93 0.93 1xq8A1 ILE 112 HD13 0.00 0.01 0.11 -0.04 0.88 0.96 1xq8A1 LEU 113 H -0.00 -0.03 0.01 -0.55 8.37 7.80 1xq8A1 LEU 113 HA -0.00 0.13 0.46 -0.75 4.35 4.18 1xq8A1 LEU 113 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 1xq8A1 LEU 113 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.69 1xq8A1 LEU 113 HG -0.00 -0.06 0.10 -0.04 1.64 1.63 1xq8A1 LEU 113 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 1xq8A1 LEU 113 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 1xq8A1 GLU 114 H -0.00 0.15 0.14 -0.55 8.60 8.34 1xq8A1 GLU 114 HA -0.00 0.14 0.30 -0.75 4.29 3.97 1xq8A1 GLU 114 HB2 -0.00 -0.08 0.03 -0.04 2.09 2.00 1xq8A1 GLU 114 HB3 -0.00 0.07 0.08 -0.04 1.99 2.09 1xq8A1 GLU 114 HG2 -0.00 0.06 0.06 -0.04 2.34 2.42 1xq8A1 GLU 114 HG3 -0.00 -0.05 0.11 -0.04 2.34 2.36 1xq8A1 ASP 115 H -0.00 -0.18 -1.33 -0.55 8.40 6.34 1xq8A1 ASP 115 HA -0.00 -0.05 0.18 -0.75 4.63 4.00 1xq8A1 ASP 115 HB2 -0.00 -0.00 -0.22 -0.04 2.71 2.44 1xq8A1 ASP 115 HB3 -0.00 0.21 0.09 -0.04 2.70 2.96 1xq8A1 MET 116 H -0.00 -0.07 -0.38 -0.55 8.47 7.46 1xq8A1 MET 116 HA -0.00 0.19 0.74 -0.75 4.52 4.69 1xq8A1 MET 116 HB2 -0.00 0.13 -0.23 -0.04 2.15 2.01 1xq8A1 MET 116 HB3 -0.01 -0.06 0.01 -0.04 2.03 1.94 1xq8A1 MET 116 HG2 -0.01 0.03 0.12 -0.04 2.63 2.73 1xq8A1 MET 116 HG3 -0.00 0.04 0.04 -0.04 2.56 2.59 1xq8A1 MET 116 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 1xq8A1 PRO 117 HA -0.01 0.09 0.38 -0.51 4.44 4.38 1xq8A1 PRO 117 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.26 1xq8A1 PRO 117 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1xq8A1 PRO 117 HG2 -0.00 0.09 -0.09 -0.04 2.03 1.98 1xq8A1 PRO 117 HG3 -0.00 0.01 -0.03 -0.04 2.03 1.97 1xq8A1 PRO 117 HD2 -0.00 0.27 -0.43 -0.04 3.68 3.48 1xq8A1 PRO 117 HD3 -0.00 -0.14 -0.04 -0.04 3.65 3.43 1xq8A1 VAL 118 H -0.01 -0.00 -0.51 -0.55 8.24 7.17 1xq8A1 VAL 118 HA -0.01 0.04 0.35 -0.75 4.13 3.76 1xq8A1 VAL 118 HB -0.00 -0.02 0.03 -0.04 2.12 2.08 1xq8A1 VAL 118 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 1xq8A1 VAL 118 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.82 1xq8A1 ASP 119 H -0.02 0.27 0.20 -0.55 8.40 8.30 1xq8A1 ASP 119 HA -0.02 0.23 0.75 -0.75 4.63 4.84 1xq8A1 ASP 119 HB2 -0.04 -0.05 -0.03 -0.04 2.71 2.54 1xq8A1 ASP 119 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.59 1xq8A1 PRO 120 HA -0.01 0.10 0.41 -0.51 4.44 4.42 1xq8A1 PRO 120 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1xq8A1 PRO 120 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1xq8A1 PRO 120 HG2 -0.01 0.02 0.01 -0.04 2.03 2.01 1xq8A1 PRO 120 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1xq8A1 PRO 120 HD2 -0.02 0.06 0.22 -0.04 3.68 3.91 1xq8A1 PRO 120 HD3 -0.01 0.33 0.21 -0.04 3.65 4.14 1xq8A1 ASP 121 H -0.02 0.08 -0.36 -0.55 8.40 7.55 1xq8A1 ASP 121 HA -0.01 0.08 0.40 -0.75 4.63 4.35 1xq8A1 ASP 121 HB2 -0.01 0.05 0.01 -0.04 2.71 2.72 1xq8A1 ASP 121 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 1xq8A1 ASN 122 H -0.01 0.05 -0.32 -0.55 8.53 7.69 1xq8A1 ASN 122 HA 0.00 0.11 0.35 -0.75 4.76 4.47 1xq8A1 ASN 122 HB2 0.01 -0.19 0.17 -0.04 2.88 2.84 1xq8A1 ASN 122 HB3 0.01 0.18 -0.03 -0.04 2.79 2.90 1xq8A1 ASN 122 HD21 -0.02 -0.07 0.11 -0.04 7.03 7.02 1xq8A1 ASN 122 HD22 0.02 -0.08 0.11 -0.04 7.74 7.75 1xq8A1 GLU 123 H -0.01 0.28 0.04 -0.55 8.60 8.36 1xq8A1 GLU 123 HA -0.01 0.04 0.42 -0.75 4.29 3.99 1xq8A1 GLU 123 HB2 0.00 -0.04 -0.31 -0.04 2.09 1.71 1xq8A1 GLU 123 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 1xq8A1 GLU 123 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1xq8A1 GLU 123 HG3 0.01 -0.02 -0.06 -0.04 2.34 2.23 1xq8A1 ALA 124 H 0.01 1.02 -0.22 -0.55 8.40 8.66 1xq8A1 ALA 124 HA -0.09 0.09 0.46 -0.75 4.34 4.04 1xq8A1 ALA 124 HB3 0.08 0.01 -0.04 -0.04 1.41 1.42 1xq8A1 TYR 125 H 0.21 0.10 0.05 -0.55 8.29 8.09 1xq8A1 TYR 125 HA 0.01 0.03 0.37 -0.75 4.56 4.22 1xq8A1 TYR 125 HB2 0.01 -0.04 0.15 -0.04 3.06 3.15 1xq8A1 TYR 125 HB3 0.02 0.05 0.04 -0.04 2.98 3.04 1xq8A1 TYR 125 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 1xq8A1 TYR 125 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1xq8A1 GLU 126 H 0.19 0.16 -0.12 -0.55 8.60 8.28 1xq8A1 GLU 126 HA 0.06 0.12 0.65 -0.75 4.29 4.36 1xq8A1 GLU 126 HB2 0.09 -0.03 0.07 -0.04 2.09 2.18 1xq8A1 GLU 126 HB3 0.06 -0.00 0.06 -0.04 1.99 2.07 1xq8A1 GLU 126 HG2 0.07 0.07 0.07 -0.04 2.34 2.51 1xq8A1 GLU 126 HG3 0.11 -0.08 -0.57 -0.04 2.34 1.76 1xq8A1 MET 127 H 0.04 0.21 0.02 -0.55 8.47 8.19 1xq8A1 MET 127 HA 0.02 -0.02 0.30 -0.75 4.52 4.07 1xq8A1 MET 127 HB2 0.01 0.16 0.04 -0.04 2.15 2.33 1xq8A1 MET 127 HB3 0.00 -0.07 0.11 -0.04 2.03 2.04 1xq8A1 MET 127 HG2 0.02 -0.02 -0.09 -0.04 2.63 2.50 1xq8A1 MET 127 HG3 0.02 0.05 -0.54 -0.04 2.56 2.05 1xq8A1 MET 127 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.05 1xq8A1 PRO 128 HA 0.03 -0.00 0.32 -0.51 4.44 4.28 1xq8A1 PRO 128 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.23 1xq8A1 PRO 128 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 1xq8A1 PRO 128 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 1xq8A1 PRO 128 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 1xq8A1 PRO 128 HD2 -0.00 0.14 0.16 -0.04 3.68 3.94 1xq8A1 PRO 128 HD3 0.01 0.09 0.18 -0.04 3.65 3.88 1xq8A1 SER 129 H 0.02 0.06 0.15 -0.55 8.46 8.14 1xq8A1 SER 129 HA 0.01 0.09 0.40 -0.75 4.49 4.23 1xq8A1 SER 129 HB2 -0.01 0.07 0.07 -0.04 3.95 4.04 1xq8A1 SER 129 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 1xq8A1 GLU 130 H 0.02 -0.07 -0.18 -0.55 8.60 7.82 1xq8A1 GLU 130 HA 0.03 -0.01 0.24 -0.75 4.29 3.79 1xq8A1 GLU 130 HB2 0.06 -0.15 0.07 -0.04 2.09 2.04 1xq8A1 GLU 130 HB3 0.02 0.00 -0.11 -0.04 1.99 1.86 1xq8A1 GLU 130 HG2 0.03 0.39 -0.71 -0.04 2.34 2.00 1xq8A1 GLU 130 HG3 0.06 -0.30 -0.13 -0.04 2.34 1.93 1xq8A1 GLU 131 H 0.09 0.09 0.01 -0.55 8.60 8.24 1xq8A1 GLU 131 HA 0.04 0.26 0.79 -0.75 4.29 4.63 1xq8A1 GLU 131 HB2 0.06 -0.04 0.11 -0.04 2.09 2.17 1xq8A1 GLU 131 HB3 0.04 0.02 0.22 -0.04 1.99 2.22 1xq8A1 GLU 131 HG2 0.02 0.09 -0.04 -0.04 2.34 2.37 1xq8A1 GLU 131 HG3 0.04 -0.10 -0.51 -0.04 2.34 1.72 1xq8A1 GLY 132 H 0.08 0.35 -0.11 -0.55 8.43 8.19 1xq8A1 GLY 132 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 1xq8A1 GLY 132 HA3 0.14 0.11 0.39 -0.51 4.01 4.14 1xq8A1 TYR 133 H 0.08 0.79 -0.24 -0.55 8.29 8.36 1xq8A1 TYR 133 HA -0.03 0.00 0.35 -0.75 4.56 4.13 1xq8A1 TYR 133 HB2 -0.02 -0.15 -0.27 -0.04 3.06 2.58 1xq8A1 TYR 133 HB3 -0.04 0.07 0.16 -0.04 2.98 3.13 1xq8A1 TYR 133 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 1xq8A1 TYR 133 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.74 1xq8A1 GLN 134 H 0.15 0.51 0.44 -0.55 8.47 9.02 1xq8A1 GLN 134 HA -0.26 0.05 0.59 -0.75 4.36 3.98 1xq8A1 GLN 134 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 1xq8A1 GLN 134 HB3 0.11 0.04 -0.23 -0.04 2.02 1.90 1xq8A1 GLN 134 HG2 0.13 -0.02 0.12 -0.04 2.40 2.59 1xq8A1 GLN 134 HG3 0.01 0.01 -0.08 -0.04 2.39 2.29 1xq8A1 GLN 134 HE21 0.03 0.02 -0.06 -0.04 6.97 6.91 1xq8A1 GLN 134 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.65 1xq8A1 ASP 135 H -0.60 -0.08 0.13 -0.55 8.40 7.31 1xq8A1 ASP 135 HA -0.06 0.10 0.51 -0.75 4.63 4.42 1xq8A1 ASP 135 HB2 -0.01 0.17 -0.18 -0.04 2.71 2.65 1xq8A1 ASP 135 HB3 0.06 -0.04 -0.10 -0.04 2.70 2.58 1xq8A1 TYR 136 H -0.91 -0.09 0.14 -0.55 8.29 6.88 1xq8A1 TYR 136 HA 0.02 0.11 0.86 -0.75 4.56 4.79 1xq8A1 TYR 136 HB2 0.01 0.06 -0.11 -0.04 3.06 2.99 1xq8A1 TYR 136 HB3 0.01 0.02 -0.07 -0.04 2.98 2.90 1xq8A1 TYR 136 HD2 0.01 0.22 -0.19 -0.04 7.15 7.15 1xq8A1 TYR 136 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 1xq8A1 GLU 137 H 0.08 0.10 0.08 -0.55 8.60 8.32 1xq8A1 GLU 137 HA 0.01 0.02 0.39 -0.75 4.29 3.96 1xq8A1 GLU 137 HB2 0.04 -0.03 0.18 -0.04 2.09 2.25 1xq8A1 GLU 137 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 1xq8A1 GLU 137 HG2 0.01 -0.02 0.00 -0.04 2.34 2.29 1xq8A1 GLU 137 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1xq8A1 PRO 138 HA 0.05 0.03 0.34 -0.51 4.44 4.35 1xq8A1 PRO 138 HB2 0.04 0.00 0.02 -0.04 2.28 2.30 1xq8A1 PRO 138 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 1xq8A1 PRO 138 HG2 0.07 0.15 -0.06 -0.04 2.03 2.16 1xq8A1 PRO 138 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 1xq8A1 PRO 138 HD2 0.10 -0.06 0.10 -0.04 3.68 3.78 1xq8A1 PRO 138 HD3 0.05 0.10 0.13 -0.04 3.65 3.89 1xq8A1 GLU 139 H 0.04 0.07 0.13 -0.55 8.60 8.30 1xq8A1 GLU 139 HA 0.10 0.11 0.37 -0.75 4.29 4.12 1xq8A1 GLU 139 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 1xq8A1 GLU 139 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 1xq8A1 GLU 139 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1xq8A1 GLU 139 HG3 0.03 0.06 0.08 -0.04 2.34 2.47 1xq8A1 ALA 140 H 0.00 0.06 -0.57 -0.55 8.40 7.35 1xq8A1 ALA 140 HA -0.37 0.23 0.37 -0.75 4.34 3.81 1xq8A1 ALA 140 HB3 -0.10 0.01 -0.12 -0.04 1.41 1.15