============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 21 0.840 -5.464 12.743 30.729 -99.200 -91.000 PHE 31 1.000 -10.648 4.875 38.354 -99.200 -91.000 PHE 53 1.000 0.333 18.337 37.586 -99.200 -91.000 PHE 67 1.000 5.402 10.556 40.347 -99.200 -91.000 PHE 87 1.000 19.067 -1.030 6.753 -99.200 -91.000 PHE 97 1.000 15.252 0.056 15.055 -99.200 -91.000 PHE 99 1.000 17.035 1.898 23.709 -99.200 -91.000 TYR 104 0.840 21.913 3.610 25.546 -99.200 -91.000 TRP 110 1.040 17.697 0.112 37.767 -99.200 -91.000 TRP6 110 1.020 16.337 -0.258 39.658 -99.200 -91.000 HIS 127 0.900 -3.286 -1.179 42.799 -99.200 -91.000 HIS 141 0.900 12.359 -11.444 23.619 -99.200 -91.000 TRP 154 1.040 19.039 -2.407 32.055 -99.200 -91.000 TRP6 154 1.020 20.219 -2.366 34.136 -99.200 -91.000 TYR 161 0.840 13.167 -0.018 43.979 -99.200 -91.000 TYR 169 0.840 3.524 -6.349 43.746 -99.200 -91.000 PHE 218 1.000 -12.977 -5.675 40.053 -99.200 -91.000 PHE 226 1.000 -2.261 -9.413 35.103 -99.200 -91.000 PHE 242 1.000 -11.932 -6.359 33.151 -99.200 -91.000 PHE 246 1.000 -7.539 -7.595 37.515 -99.200 -91.000 PHE 253 1.000 9.451 -10.433 39.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xq6A1 SER 1 HA 0.00 -0.10 0.22 -0.75 4.49 3.86 1xq6A1 SER 1 HB2 0.00 0.09 0.12 -0.04 3.95 4.13 1xq6A1 SER 1 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 1xq6A1 ALA 2 H -0.00 0.15 0.08 -0.55 8.40 8.08 1xq6A1 ALA 2 HA -0.01 0.16 0.55 -0.75 4.34 4.28 1xq6A1 ALA 2 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1xq6A1 ASN 3 H -0.00 -0.07 -0.16 -0.55 8.53 7.76 1xq6A1 ASN 3 HA -0.01 -0.00 0.36 -0.75 4.76 4.36 1xq6A1 ASN 3 HB2 0.00 0.00 0.03 -0.04 2.88 2.87 1xq6A1 ASN 3 HB3 0.00 0.12 -0.02 -0.04 2.79 2.86 1xq6A1 ASN 3 HD21 0.00 -0.05 0.02 -0.04 7.03 6.96 1xq6A1 ASN 3 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 1xq6A1 LEU 4 H -0.01 0.02 0.07 -0.55 8.37 7.90 1xq6A1 LEU 4 HA -0.02 0.14 0.35 -0.75 4.35 4.06 1xq6A1 LEU 4 HB2 -0.00 -0.09 -0.20 -0.04 1.64 1.30 1xq6A1 LEU 4 HB3 -0.04 0.19 -0.36 -0.04 1.64 1.40 1xq6A1 LEU 4 HG -0.03 -0.12 -0.01 -0.04 1.64 1.44 1xq6A1 LEU 4 HD13 -0.06 -0.05 -0.33 -0.04 0.93 0.45 1xq6A1 LEU 4 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1xq6A1 PRO 5 HA 0.04 0.07 0.45 -0.51 4.44 4.49 1xq6A1 PRO 5 HB2 0.09 -0.03 -0.15 -0.04 2.28 2.16 1xq6A1 PRO 5 HB3 0.06 0.06 0.05 -0.04 2.02 2.15 1xq6A1 PRO 5 HG2 0.27 -0.02 0.12 -0.04 2.03 2.36 1xq6A1 PRO 5 HG3 0.11 0.06 0.07 -0.04 2.03 2.23 1xq6A1 PRO 5 HD2 -0.00 0.41 0.28 -0.04 3.68 4.32 1xq6A1 PRO 5 HD3 0.01 0.12 0.19 -0.04 3.65 3.92 1xq6A1 THR 6 H 0.03 0.15 0.20 -0.55 8.28 8.11 1xq6A1 THR 6 HA 0.04 0.24 0.86 -0.75 4.39 4.77 1xq6A1 THR 6 HB 0.01 -0.06 0.29 -0.04 4.32 4.52 1xq6A1 THR 6 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1xq6A1 VAL 7 H 0.00 0.80 0.26 -0.55 8.24 8.75 1xq6A1 VAL 7 HA -0.06 0.16 0.81 -0.75 4.13 4.29 1xq6A1 VAL 7 HB -0.16 -0.04 0.03 -0.04 2.12 1.91 1xq6A1 VAL 7 HG13 -0.22 -0.03 -0.31 -0.04 0.97 0.37 1xq6A1 VAL 7 HG23 -0.10 0.04 -0.23 -0.04 0.95 0.61 1xq6A1 LEU 8 H -0.10 0.68 0.30 -0.55 8.37 8.70 1xq6A1 LEU 8 HA -0.07 0.25 0.92 -0.75 4.35 4.69 1xq6A1 LEU 8 HB2 -0.23 0.14 -0.07 -0.04 1.64 1.45 1xq6A1 LEU 8 HB3 -0.25 0.04 0.14 -0.04 1.64 1.53 1xq6A1 LEU 8 HG -0.30 -0.16 -0.55 -0.04 1.64 0.58 1xq6A1 LEU 8 HD13 -0.19 0.02 -0.40 -0.04 0.93 0.33 1xq6A1 LEU 8 HD23 -1.06 0.04 -0.32 -0.04 0.89 -0.48 1xq6A1 VAL 9 H -0.00 0.70 0.36 -0.55 8.24 8.74 1xq6A1 VAL 9 HA -0.05 0.27 1.15 -0.75 4.13 4.74 1xq6A1 VAL 9 HB -0.02 0.02 -0.04 -0.04 2.12 2.04 1xq6A1 VAL 9 HG13 0.11 0.01 0.12 -0.04 0.97 1.17 1xq6A1 VAL 9 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.76 1xq6A1 THR 10 H -0.02 0.56 0.33 -0.55 8.28 8.61 1xq6A1 THR 10 HA -0.01 0.17 0.98 -0.75 4.39 4.77 1xq6A1 THR 10 HB 0.05 -0.09 0.06 -0.04 4.32 4.29 1xq6A1 THR 10 HG23 0.03 0.05 -0.13 -0.04 1.22 1.13 1xq6A1 GLY 11 H 0.02 0.24 0.22 -0.55 8.43 8.36 1xq6A1 GLY 11 HA2 0.01 -0.06 0.41 -0.51 4.01 3.86 1xq6A1 GLY 11 HA3 0.01 0.20 0.49 -0.51 4.01 4.20 1xq6A1 ALA 12 H -0.02 0.57 0.11 -0.55 8.40 8.51 1xq6A1 ALA 12 HA -0.00 0.11 -0.14 -0.75 4.34 3.56 1xq6A1 ALA 12 HB3 -0.10 0.08 -0.02 -0.04 1.41 1.33 1xq6A1 SER 13 H -0.03 -0.08 -0.44 -0.55 8.46 7.36 1xq6A1 SER 13 HA -0.04 0.33 0.88 -0.75 4.49 4.90 1xq6A1 SER 13 HB2 -0.03 0.08 0.15 -0.04 3.95 4.10 1xq6A1 SER 13 HB3 -0.06 0.03 -0.08 -0.04 3.93 3.78 1xq6A1 GLY 14 H -0.00 0.37 -0.21 -0.55 8.43 8.04 1xq6A1 GLY 14 HA2 0.01 0.10 0.62 -0.51 4.01 4.23 1xq6A1 GLY 14 HA3 0.01 0.07 0.37 -0.51 4.01 3.95 1xq6A1 ARG 15 H 0.01 0.14 0.15 -0.55 8.46 8.21 1xq6A1 ARG 15 HA 0.01 0.17 0.23 -0.75 4.34 4.00 1xq6A1 ARG 15 HB2 0.01 -0.04 0.11 -0.04 1.90 1.94 1xq6A1 ARG 15 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1xq6A1 ARG 15 HG2 0.01 0.07 0.03 -0.04 1.67 1.73 1xq6A1 ARG 15 HG3 0.01 -0.05 0.10 -0.04 1.67 1.70 1xq6A1 ARG 15 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1xq6A1 ARG 15 HD3 0.01 0.04 0.02 -0.04 3.22 3.25 1xq6A1 THR 16 H 0.02 0.08 -0.03 -0.55 8.28 7.79 1xq6A1 THR 16 HA 0.02 0.13 0.72 -0.75 4.39 4.51 1xq6A1 THR 16 HB 0.02 0.05 0.07 -0.04 4.32 4.42 1xq6A1 THR 16 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 1xq6A1 GLY 17 H 0.02 0.04 -0.17 -0.55 8.43 7.77 1xq6A1 GLY 17 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 1xq6A1 GLY 17 HA3 0.02 0.31 0.19 -0.51 4.01 4.02 1xq6A1 GLN 18 H 0.02 0.57 -0.38 -0.55 8.47 8.14 1xq6A1 GLN 18 HA 0.06 0.20 0.50 -0.75 4.36 4.37 1xq6A1 GLN 18 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1xq6A1 GLN 18 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 1xq6A1 GLN 18 HG2 0.02 0.10 -0.03 -0.04 2.40 2.45 1xq6A1 GLN 18 HG3 0.04 -0.06 -0.19 -0.04 2.39 2.14 1xq6A1 GLN 18 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1xq6A1 GLN 18 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.59 1xq6A1 ILE 19 H 0.04 0.26 -0.39 -0.55 8.25 7.61 1xq6A1 ILE 19 HA 0.05 0.05 0.46 -0.75 4.18 3.98 1xq6A1 ILE 19 HB 0.03 0.12 0.08 -0.04 1.89 2.07 1xq6A1 ILE 19 HG12 0.03 -0.02 -0.00 -0.04 1.49 1.45 1xq6A1 ILE 19 HG13 0.03 0.16 0.07 -0.04 1.21 1.42 1xq6A1 ILE 19 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.85 1xq6A1 ILE 19 HD13 0.03 -0.05 -0.07 -0.04 0.88 0.74 1xq6A1 VAL 20 H 0.04 0.42 -0.12 -0.55 8.24 8.02 1xq6A1 VAL 20 HA -0.01 0.03 0.48 -0.75 4.13 3.88 1xq6A1 VAL 20 HB 0.02 0.09 0.10 -0.04 2.12 2.28 1xq6A1 VAL 20 HG13 -0.06 0.01 -0.17 -0.04 0.97 0.70 1xq6A1 VAL 20 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 1xq6A1 TYR 21 H 0.14 0.60 -0.16 -0.55 8.29 8.32 1xq6A1 TYR 21 HA -0.03 0.04 0.33 -0.75 4.56 4.14 1xq6A1 TYR 21 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.05 1xq6A1 TYR 21 HB3 -0.01 0.15 0.18 -0.04 2.98 3.26 1xq6A1 TYR 21 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.03 1xq6A1 TYR 21 HE2 0.01 0.07 -0.17 -0.04 6.85 6.72 1xq6A1 LYS 22 H 0.13 0.59 -0.07 -0.55 8.42 8.51 1xq6A1 LYS 22 HA -0.07 0.02 0.46 -0.75 4.32 3.97 1xq6A1 LYS 22 HB2 0.05 0.07 0.22 -0.04 1.87 2.17 1xq6A1 LYS 22 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 1xq6A1 LYS 22 HG2 0.06 -0.05 0.01 -0.04 1.46 1.44 1xq6A1 LYS 22 HG3 0.05 -0.04 0.05 -0.04 1.46 1.47 1xq6A1 LYS 22 HD2 0.17 -0.00 0.03 -0.04 1.69 1.85 1xq6A1 LYS 22 HD3 0.26 0.07 0.10 -0.04 1.68 2.07 1xq6A1 LYS 22 HE2 0.08 -0.08 -0.01 -0.04 2.99 2.94 1xq6A1 LYS 22 HE3 0.11 0.03 0.02 -0.04 2.99 3.11 1xq6A1 LYS 23 H -0.01 0.59 -0.20 -0.55 8.42 8.24 1xq6A1 LYS 23 HA 0.00 -0.02 0.37 -0.75 4.32 3.91 1xq6A1 LYS 23 HB2 -0.02 0.10 0.08 -0.04 1.87 1.98 1xq6A1 LYS 23 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 1xq6A1 LYS 23 HG2 0.02 -0.08 -0.02 -0.04 1.46 1.34 1xq6A1 LYS 23 HG3 0.01 0.33 0.08 -0.04 1.46 1.84 1xq6A1 LYS 23 HD2 0.01 -0.05 -0.28 -0.04 1.69 1.33 1xq6A1 LYS 23 HD3 0.01 -0.00 -0.13 -0.04 1.68 1.52 1xq6A1 LYS 23 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1xq6A1 LYS 23 HE3 0.03 0.04 -0.01 -0.04 2.99 3.00 1xq6A1 LEU 24 H -0.10 0.78 -0.10 -0.55 8.37 8.41 1xq6A1 LEU 24 HA -0.01 0.03 0.47 -0.75 4.35 4.09 1xq6A1 LEU 24 HB2 -0.19 0.14 0.14 -0.04 1.64 1.69 1xq6A1 LEU 24 HB3 -0.13 -0.07 -0.09 -0.04 1.64 1.30 1xq6A1 LEU 24 HG -0.22 0.04 -0.05 -0.04 1.64 1.37 1xq6A1 LEU 24 HD13 -0.12 -0.01 -0.13 -0.04 0.93 0.63 1xq6A1 LEU 24 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 1xq6A1 LYS 25 H -0.24 0.52 -0.19 -0.55 8.42 7.95 1xq6A1 LYS 25 HA -0.13 0.01 0.42 -0.75 4.32 3.87 1xq6A1 LYS 25 HB2 -0.19 0.12 0.21 -0.04 1.87 1.97 1xq6A1 LYS 25 HB3 -0.13 -0.07 0.03 -0.04 1.79 1.57 1xq6A1 LYS 25 HG2 -0.90 0.23 0.05 -0.04 1.46 0.79 1xq6A1 LYS 25 HG3 -0.60 -0.05 -0.03 -0.04 1.46 0.74 1xq6A1 LYS 25 HD2 -0.19 0.00 0.02 -0.04 1.69 1.48 1xq6A1 LYS 25 HD3 -0.44 -0.03 -0.09 -0.04 1.68 1.09 1xq6A1 LYS 25 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1xq6A1 LYS 25 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.90 1xq6A1 GLU 26 H -0.04 0.60 0.01 -0.55 8.60 8.63 1xq6A1 GLU 26 HA -0.01 -0.00 0.43 -0.75 4.29 3.96 1xq6A1 GLU 26 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1xq6A1 GLU 26 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1xq6A1 GLU 26 HG2 0.00 -0.06 0.04 -0.04 2.34 2.28 1xq6A1 GLU 26 HG3 -0.01 0.07 0.08 -0.04 2.34 2.43 1xq6A1 GLY 27 H 0.06 0.41 -0.53 -0.55 8.43 7.82 1xq6A1 GLY 27 HA2 0.02 0.00 0.53 -0.51 4.01 4.05 1xq6A1 GLY 27 HA3 0.16 0.05 0.37 -0.51 4.01 4.09 1xq6A1 SER 28 H -0.00 0.37 -0.57 -0.55 8.46 7.72 1xq6A1 SER 28 HA 0.00 0.31 0.35 -0.75 4.49 4.40 1xq6A1 SER 28 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.01 1xq6A1 SER 28 HB3 -0.01 0.21 0.16 -0.04 3.93 4.25 1xq6A1 ASP 29 H -0.06 0.05 -0.36 -0.55 8.40 7.48 1xq6A1 ASP 29 HA -0.07 0.16 0.84 -0.75 4.63 4.81 1xq6A1 ASP 29 HB2 -0.07 -0.00 0.11 -0.04 2.71 2.71 1xq6A1 ASP 29 HB3 -0.05 -0.04 0.07 -0.04 2.70 2.64 1xq6A1 LYS 30 H -0.23 0.64 0.02 -0.55 8.42 8.30 1xq6A1 LYS 30 HA -0.32 0.18 0.98 -0.75 4.32 4.40 1xq6A1 LYS 30 HB2 -0.98 0.04 0.06 -0.04 1.87 0.95 1xq6A1 LYS 30 HB3 -1.16 0.00 0.02 -0.04 1.79 0.60 1xq6A1 LYS 30 HG2 -0.30 0.02 -0.03 -0.04 1.46 1.10 1xq6A1 LYS 30 HG3 -0.25 -0.07 -0.40 -0.04 1.46 0.70 1xq6A1 LYS 30 HD2 -0.21 -0.02 -0.04 -0.04 1.69 1.37 1xq6A1 LYS 30 HD3 -0.27 0.01 -0.05 -0.04 1.68 1.33 1xq6A1 LYS 30 HE2 -0.09 -0.03 -0.06 -0.04 2.99 2.77 1xq6A1 LYS 30 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1xq6A1 PHE 31 H -0.13 0.37 0.21 -0.55 8.34 8.23 1xq6A1 PHE 31 HA -0.03 0.31 0.96 -0.75 4.62 5.10 1xq6A1 PHE 31 HB2 -0.05 0.08 -0.11 -0.04 3.15 3.03 1xq6A1 PHE 31 HB3 -0.04 -0.03 -0.08 -0.04 3.06 2.87 1xq6A1 PHE 31 HD2 -0.04 0.08 -0.02 -0.04 7.28 7.27 1xq6A1 PHE 31 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.19 1xq6A1 PHE 31 HZ -0.03 0.05 -0.10 -0.04 7.32 7.20 1xq6A1 VAL 32 H 0.14 0.69 0.22 -0.55 8.24 8.73 1xq6A1 VAL 32 HA 0.05 0.13 0.84 -0.75 4.13 4.39 1xq6A1 VAL 32 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 1xq6A1 VAL 32 HG13 0.03 0.01 -0.09 -0.04 0.97 0.88 1xq6A1 VAL 32 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 1xq6A1 ALA 33 H 0.00 0.13 -0.00 -0.55 8.40 7.98 1xq6A1 ALA 33 HA -0.03 0.12 0.41 -0.75 4.34 4.08 1xq6A1 ALA 33 HB3 -0.17 -0.03 -0.12 -0.04 1.41 1.05 1xq6A1 LYS 34 H 0.04 0.52 0.44 -0.55 8.42 8.87 1xq6A1 LYS 34 HA 0.20 0.18 0.53 -0.75 4.32 4.47 1xq6A1 LYS 34 HB2 0.03 0.04 -0.23 -0.04 1.87 1.68 1xq6A1 LYS 34 HB3 -0.02 -0.15 -0.04 -0.04 1.79 1.54 1xq6A1 LYS 34 HG2 0.09 -0.07 0.05 -0.04 1.46 1.48 1xq6A1 LYS 34 HG3 0.27 0.00 0.16 -0.04 1.46 1.85 1xq6A1 LYS 34 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 1xq6A1 LYS 34 HD3 -0.18 0.02 -0.08 -0.04 1.68 1.40 1xq6A1 LYS 34 HE2 -0.87 -0.12 0.02 -0.04 2.99 1.99 1xq6A1 LYS 34 HE3 -0.01 -0.11 -0.01 -0.04 2.99 2.81 1xq6A1 GLY 35 H 0.23 0.76 0.45 -0.55 8.43 9.32 1xq6A1 GLY 35 HA2 0.05 0.23 1.15 -0.51 4.01 4.93 1xq6A1 GLY 35 HA3 0.02 -0.05 0.31 -0.51 4.01 3.78 1xq6A1 LEU 36 H -0.01 0.53 0.38 -0.55 8.37 8.72 1xq6A1 LEU 36 HA 0.07 0.34 1.04 -0.75 4.35 5.04 1xq6A1 LEU 36 HB2 -0.06 0.13 -0.16 -0.04 1.64 1.51 1xq6A1 LEU 36 HB3 -0.02 -0.12 0.06 -0.04 1.64 1.51 1xq6A1 LEU 36 HG 0.05 -0.09 -0.39 -0.04 1.64 1.17 1xq6A1 LEU 36 HD13 0.09 0.02 -0.25 -0.04 0.93 0.75 1xq6A1 LEU 36 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.81 1xq6A1 VAL 37 H 0.03 0.77 0.39 -0.55 8.24 8.88 1xq6A1 VAL 37 HA -0.01 -0.03 0.95 -0.75 4.13 4.28 1xq6A1 VAL 37 HB -0.05 0.16 -0.23 -0.04 2.12 1.96 1xq6A1 VAL 37 HG13 -0.03 -0.13 -0.21 -0.04 0.97 0.56 1xq6A1 VAL 37 HG23 -0.05 -0.03 -0.12 -0.04 0.95 0.71 1xq6A1 ARG 38 H -0.00 0.07 0.20 -0.55 8.46 8.18 1xq6A1 ARG 38 HA 0.02 0.43 0.70 -0.75 4.34 4.74 1xq6A1 ARG 38 HB2 0.01 -0.03 0.16 -0.04 1.90 1.99 1xq6A1 ARG 38 HB3 0.01 -0.02 0.10 -0.04 1.80 1.85 1xq6A1 ARG 38 HG2 0.01 0.01 0.07 -0.04 1.67 1.71 1xq6A1 ARG 38 HG3 0.01 0.04 0.12 -0.04 1.67 1.80 1xq6A1 ARG 38 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1xq6A1 ARG 38 HD3 0.01 -0.03 0.05 -0.04 3.22 3.22 1xq6A1 SER 39 H -0.01 0.10 -0.05 -0.55 8.46 7.95 1xq6A1 SER 39 HA -0.00 0.28 0.86 -0.75 4.49 4.87 1xq6A1 SER 39 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 1xq6A1 SER 39 HB3 -0.00 0.15 -0.22 -0.04 3.93 3.82 1xq6A1 ALA 40 H -0.01 0.26 0.11 -0.55 8.40 8.22 1xq6A1 ALA 40 HA -0.03 0.14 0.44 -0.75 4.34 4.15 1xq6A1 ALA 40 HB3 -0.01 0.05 0.08 -0.04 1.41 1.48 1xq6A1 GLN 41 H -0.01 0.08 -0.23 -0.55 8.47 7.77 1xq6A1 GLN 41 HA -0.01 0.13 0.39 -0.75 4.36 4.11 1xq6A1 GLN 41 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1xq6A1 GLN 41 HB3 -0.01 -0.12 0.07 -0.04 2.02 1.92 1xq6A1 GLN 41 HG2 -0.00 0.03 -0.02 -0.04 2.40 2.36 1xq6A1 GLN 41 HG3 -0.01 0.02 -0.17 -0.04 2.39 2.19 1xq6A1 GLN 41 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.95 1xq6A1 GLN 41 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.63 1xq6A1 GLY 42 H -0.02 -0.00 -0.14 -0.55 8.43 7.72 1xq6A1 GLY 42 HA2 -0.03 0.09 0.29 -0.51 4.01 3.85 1xq6A1 GLY 42 HA3 -0.03 -0.11 0.29 -0.51 4.01 3.65 1xq6A1 LYS 43 H -0.04 0.47 -0.38 -0.55 8.42 7.92 1xq6A1 LYS 43 HA -0.10 -0.00 0.18 -0.75 4.32 3.65 1xq6A1 LYS 43 HB2 -0.06 -0.06 -0.09 -0.04 1.87 1.62 1xq6A1 LYS 43 HB3 -0.05 0.14 0.11 -0.04 1.79 1.95 1xq6A1 LYS 43 HG2 -0.07 -0.04 -0.17 -0.04 1.46 1.13 1xq6A1 LYS 43 HG3 -0.10 -0.04 -0.09 -0.04 1.46 1.19 1xq6A1 LYS 43 HD2 -0.10 -0.02 -0.25 -0.04 1.69 1.28 1xq6A1 LYS 43 HD3 -0.07 -0.07 -0.09 -0.04 1.68 1.40 1xq6A1 LYS 43 HE2 -0.09 0.03 -0.13 -0.04 2.99 2.76 1xq6A1 LYS 43 HE3 -0.13 0.09 -0.18 -0.04 2.99 2.73 1xq6A1 GLU 44 H -0.04 0.56 -0.13 -0.55 8.60 8.45 1xq6A1 GLU 44 HA -0.03 0.00 0.24 -0.75 4.29 3.74 1xq6A1 GLU 44 HB2 -0.02 0.02 0.10 -0.04 2.09 2.14 1xq6A1 GLU 44 HB3 -0.02 0.03 0.11 -0.04 1.99 2.07 1xq6A1 GLU 44 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.23 1xq6A1 GLU 44 HG3 -0.01 0.01 -0.03 -0.04 2.34 2.26 1xq6A1 LYS 45 H -0.03 0.41 -0.10 -0.55 8.42 8.15 1xq6A1 LYS 45 HA -0.01 0.00 0.35 -0.75 4.32 3.90 1xq6A1 LYS 45 HB2 -0.03 0.14 0.15 -0.04 1.87 2.09 1xq6A1 LYS 45 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1xq6A1 LYS 45 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1xq6A1 LYS 45 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.23 1xq6A1 LYS 45 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 1xq6A1 LYS 45 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1xq6A1 LYS 45 HE2 -0.01 -0.10 -0.10 -0.04 2.99 2.74 1xq6A1 LYS 45 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1xq6A1 ILE 46 H -0.08 0.35 -0.33 -0.55 8.25 7.65 1xq6A1 ILE 46 HA -0.01 0.18 0.79 -0.75 4.18 4.39 1xq6A1 ILE 46 HB -0.20 -0.01 0.13 -0.04 1.89 1.77 1xq6A1 ILE 46 HG12 -0.19 0.12 -0.01 -0.04 1.49 1.37 1xq6A1 ILE 46 HG13 -0.33 -0.02 -0.22 -0.04 1.21 0.60 1xq6A1 ILE 46 HG23 -0.09 0.05 -0.04 -0.04 0.93 0.81 1xq6A1 ILE 46 HD13 -0.64 -0.04 -0.21 -0.04 0.88 -0.05 1xq6A1 GLY 47 H -0.03 0.53 -0.34 -0.55 8.43 8.04 1xq6A1 GLY 47 HA2 0.01 0.03 0.27 -0.51 4.01 3.81 1xq6A1 GLY 47 HA3 0.04 0.15 0.84 -0.51 4.01 4.53 1xq6A1 GLY 48 H -0.05 0.57 0.09 -0.55 8.43 8.49 1xq6A1 GLY 48 HA2 -0.06 -0.03 0.15 -0.51 4.01 3.57 1xq6A1 GLY 48 HA3 -0.03 -0.03 0.21 -0.51 4.01 3.65 1xq6A1 GLU 49 H 0.00 0.05 -0.55 -0.55 8.60 7.55 1xq6A1 GLU 49 HA -0.01 0.13 0.50 -0.75 4.29 4.16 1xq6A1 GLU 49 HB2 0.12 0.01 -0.00 -0.04 2.09 2.17 1xq6A1 GLU 49 HB3 0.05 -0.09 0.07 -0.04 1.99 1.97 1xq6A1 GLU 49 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1xq6A1 GLU 49 HG3 0.05 0.16 0.01 -0.04 2.34 2.52 1xq6A1 ALA 50 H -0.02 0.16 0.16 -0.55 8.40 8.14 1xq6A1 ALA 50 HA -0.15 0.15 0.15 -0.75 4.34 3.74 1xq6A1 ALA 50 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 1xq6A1 ASP 51 H 0.00 -0.02 -0.78 -0.55 8.40 7.06 1xq6A1 ASP 51 HA 0.09 0.21 0.62 -0.75 4.63 4.80 1xq6A1 ASP 51 HB2 0.17 0.13 0.16 -0.04 2.71 3.13 1xq6A1 ASP 51 HB3 0.09 0.02 0.00 -0.04 2.70 2.77 1xq6A1 VAL 52 H -0.16 0.48 -0.27 -0.55 8.24 7.74 1xq6A1 VAL 52 HA 0.05 0.15 0.97 -0.75 4.13 4.54 1xq6A1 VAL 52 HB -0.13 0.11 -0.03 -0.04 2.12 2.03 1xq6A1 VAL 52 HG13 -0.12 -0.05 -0.28 -0.04 0.97 0.48 1xq6A1 VAL 52 HG23 -0.22 -0.03 -0.18 -0.04 0.95 0.47 1xq6A1 PHE 53 H 0.30 0.74 0.34 -0.55 8.34 9.17 1xq6A1 PHE 53 HA -0.01 0.16 0.79 -0.75 4.62 4.79 1xq6A1 PHE 53 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 1xq6A1 PHE 53 HB3 -0.00 -0.01 0.01 -0.04 3.06 3.02 1xq6A1 PHE 53 HD2 -0.01 0.04 -0.09 -0.04 7.28 7.17 1xq6A1 PHE 53 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 1xq6A1 PHE 53 HZ 0.00 0.02 -0.05 -0.04 7.32 7.25 1xq6A1 ILE 54 H 0.10 0.25 0.13 -0.55 8.25 8.19 1xq6A1 ILE 54 HA 0.04 0.21 0.91 -0.75 4.18 4.58 1xq6A1 ILE 54 HB 0.02 0.03 0.04 -0.04 1.89 1.95 1xq6A1 ILE 54 HG12 -0.01 -0.03 -0.44 -0.04 1.49 0.97 1xq6A1 ILE 54 HG13 -0.02 0.06 -0.28 -0.04 1.21 0.94 1xq6A1 ILE 54 HG23 0.01 -0.06 -0.43 -0.04 0.93 0.41 1xq6A1 ILE 54 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.65 1xq6A1 GLY 55 H 0.04 0.74 0.35 -0.55 8.43 9.01 1xq6A1 GLY 55 HA2 0.04 0.06 0.43 -0.51 4.01 4.03 1xq6A1 GLY 55 HA3 0.06 0.14 0.13 -0.51 4.01 3.83 1xq6A1 ASP 56 H 0.02 0.26 0.07 -0.55 8.40 8.20 1xq6A1 ASP 56 HA 0.01 0.16 0.90 -0.75 4.63 4.95 1xq6A1 ASP 56 HB2 0.00 0.08 -0.00 -0.04 2.71 2.75 1xq6A1 ASP 56 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 1xq6A1 ILE 57 H 0.01 0.17 0.09 -0.55 8.25 7.96 1xq6A1 ILE 57 HA -0.02 0.14 0.18 -0.75 4.18 3.72 1xq6A1 ILE 57 HB -0.03 0.21 0.10 -0.04 1.89 2.13 1xq6A1 ILE 57 HG12 -0.01 -0.11 0.04 -0.04 1.49 1.37 1xq6A1 ILE 57 HG13 -0.04 0.05 -0.19 -0.04 1.21 0.98 1xq6A1 ILE 57 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.89 1xq6A1 ILE 57 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 1xq6A1 THR 58 H -0.04 0.00 -0.47 -0.55 8.28 7.23 1xq6A1 THR 58 HA -0.10 0.24 0.74 -0.75 4.39 4.52 1xq6A1 THR 58 HB -0.08 0.02 0.15 -0.04 4.32 4.37 1xq6A1 THR 58 HG23 -0.07 0.08 -0.09 -0.04 1.22 1.10 1xq6A1 ASP 59 H -0.05 0.45 -0.40 -0.55 8.40 7.85 1xq6A1 ASP 59 HA -0.06 0.13 0.71 -0.75 4.63 4.65 1xq6A1 ASP 59 HB2 -0.03 0.09 -0.02 -0.04 2.71 2.71 1xq6A1 ASP 59 HB3 -0.03 -0.00 0.14 -0.04 2.70 2.77 1xq6A1 ALA 60 H -0.08 0.23 0.03 -0.55 8.40 8.03 1xq6A1 ALA 60 HA -0.10 0.10 0.06 -0.75 4.34 3.65 1xq6A1 ALA 60 HB3 -0.12 0.05 0.04 -0.04 1.41 1.34 1xq6A1 ASP 61 H -0.04 0.04 -0.34 -0.55 8.40 7.51 1xq6A1 ASP 61 HA -0.03 0.16 0.40 -0.75 4.63 4.40 1xq6A1 ASP 61 HB2 -0.02 -0.05 0.08 -0.04 2.71 2.68 1xq6A1 ASP 61 HB3 -0.01 0.07 0.03 -0.04 2.70 2.74 1xq6A1 SER 62 H -0.02 0.14 -0.12 -0.55 8.46 7.92 1xq6A1 SER 62 HA 0.02 0.10 0.28 -0.75 4.49 4.13 1xq6A1 SER 62 HB2 0.02 0.03 0.18 -0.04 3.95 4.14 1xq6A1 SER 62 HB3 -0.00 -0.04 0.17 -0.04 3.93 4.02 1xq6A1 ILE 63 H -0.01 0.22 -0.47 -0.55 8.25 7.45 1xq6A1 ILE 63 HA 0.11 0.11 0.53 -0.75 4.18 4.18 1xq6A1 ILE 63 HB 0.37 -0.01 -0.07 -0.04 1.89 2.13 1xq6A1 ILE 63 HG12 -0.09 -0.02 -0.11 -0.04 1.49 1.23 1xq6A1 ILE 63 HG13 -0.20 0.13 -0.27 -0.04 1.21 0.83 1xq6A1 ILE 63 HG23 0.06 0.00 -0.41 -0.04 0.93 0.54 1xq6A1 ILE 63 HD13 -0.33 -0.01 -0.20 -0.04 0.88 0.30 1xq6A1 ASN 64 H 0.01 0.37 -0.33 -0.55 8.53 8.03 1xq6A1 ASN 64 HA 0.02 0.01 0.19 -0.75 4.76 4.22 1xq6A1 ASN 64 HB2 -0.02 0.00 0.14 -0.04 2.88 2.96 1xq6A1 ASN 64 HB3 0.01 0.08 0.12 -0.04 2.79 2.96 1xq6A1 ASN 64 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.85 1xq6A1 ASN 64 HD22 0.01 0.01 -0.19 -0.04 7.74 7.53 1xq6A1 PRO 65 HA -0.02 0.07 0.42 -0.51 4.44 4.40 1xq6A1 PRO 65 HB2 0.07 0.01 -0.00 -0.04 2.28 2.31 1xq6A1 PRO 65 HB3 0.07 0.03 0.05 -0.04 2.02 2.13 1xq6A1 PRO 65 HG2 0.07 0.02 0.03 -0.04 2.03 2.10 1xq6A1 PRO 65 HG3 0.04 0.02 0.03 -0.04 2.03 2.07 1xq6A1 PRO 65 HD2 0.05 0.19 -0.19 -0.04 3.68 3.68 1xq6A1 PRO 65 HD3 0.03 0.15 0.06 -0.04 3.65 3.84 1xq6A1 ALA 66 H -0.07 0.16 -0.36 -0.55 8.40 7.58 1xq6A1 ALA 66 HA -1.12 0.06 0.24 -0.75 4.34 2.77 1xq6A1 ALA 66 HB3 -0.17 -0.00 -0.05 -0.04 1.41 1.15 1xq6A1 PHE 67 H 0.19 0.30 -0.33 -0.55 8.34 7.94 1xq6A1 PHE 67 HA -0.10 0.06 0.30 -0.75 4.62 4.13 1xq6A1 PHE 67 HB2 -0.07 0.09 -0.02 -0.04 3.15 3.11 1xq6A1 PHE 67 HB3 -0.05 0.03 -0.11 -0.04 3.06 2.89 1xq6A1 PHE 67 HD2 -0.05 0.24 -0.10 -0.04 7.28 7.33 1xq6A1 PHE 67 HE2 -0.03 -0.05 -0.10 -0.04 7.38 7.16 1xq6A1 PHE 67 HZ -0.02 -0.13 -0.09 -0.04 7.32 7.04 1xq6A1 GLN 68 H -0.08 0.39 -0.47 -0.55 8.47 7.77 1xq6A1 GLN 68 HA 0.01 -0.03 0.37 -0.75 4.36 3.95 1xq6A1 GLN 68 HB2 -0.06 0.10 0.12 -0.04 2.15 2.27 1xq6A1 GLN 68 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.91 1xq6A1 GLN 68 HG2 -0.01 0.24 0.10 -0.04 2.40 2.69 1xq6A1 GLN 68 HG3 -0.01 -0.13 0.02 -0.04 2.39 2.22 1xq6A1 GLN 68 HE21 0.01 -0.04 -0.11 -0.04 6.97 6.80 1xq6A1 GLN 68 HE22 0.04 0.18 -0.12 -0.04 7.69 7.75 1xq6A1 GLY 69 H 0.01 0.13 0.23 -0.55 8.43 8.25 1xq6A1 GLY 69 HA2 0.00 0.07 0.37 -0.51 4.01 3.94 1xq6A1 GLY 69 HA3 -0.00 -0.05 0.35 -0.51 4.01 3.80 1xq6A1 ILE 70 H -0.00 0.22 -0.07 -0.55 8.25 7.84 1xq6A1 ILE 70 HA -0.02 0.11 0.84 -0.75 4.18 4.36 1xq6A1 ILE 70 HB -0.06 -0.00 0.05 -0.04 1.89 1.84 1xq6A1 ILE 70 HG12 0.02 0.34 0.01 -0.04 1.49 1.81 1xq6A1 ILE 70 HG13 0.03 -0.04 -0.13 -0.04 1.21 1.03 1xq6A1 ILE 70 HG23 -0.16 -0.01 -0.26 -0.04 0.93 0.47 1xq6A1 ILE 70 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.63 1xq6A1 ASP 71 H 0.00 0.55 0.36 -0.55 8.40 8.77 1xq6A1 ASP 71 HA 0.03 0.26 0.96 -0.75 4.63 5.12 1xq6A1 ASP 71 HB2 0.04 -0.02 0.08 -0.04 2.71 2.77 1xq6A1 ASP 71 HB3 0.04 0.01 0.14 -0.04 2.70 2.84 1xq6A1 ALA 72 H -0.01 0.48 0.38 -0.55 8.40 8.70 1xq6A1 ALA 72 HA 0.02 0.16 0.65 -0.75 4.34 4.42 1xq6A1 ALA 72 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1xq6A1 LEU 73 H -0.05 0.57 0.39 -0.55 8.37 8.74 1xq6A1 LEU 73 HA -0.08 0.32 1.03 -0.75 4.35 4.87 1xq6A1 LEU 73 HB2 0.03 0.05 -0.10 -0.04 1.64 1.58 1xq6A1 LEU 73 HB3 0.05 -0.02 0.11 -0.04 1.64 1.74 1xq6A1 LEU 73 HG 0.04 -0.06 -0.33 -0.04 1.64 1.24 1xq6A1 LEU 73 HD13 -0.07 0.06 -0.06 -0.04 0.93 0.81 1xq6A1 LEU 73 HD23 0.22 -0.01 -0.15 -0.04 0.89 0.91 1xq6A1 VAL 74 H -0.07 0.71 0.30 -0.55 8.24 8.64 1xq6A1 VAL 74 HA -0.05 0.26 0.92 -0.75 4.13 4.51 1xq6A1 VAL 74 HB -0.06 -0.09 0.12 -0.04 2.12 2.04 1xq6A1 VAL 74 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.69 1xq6A1 VAL 74 HG23 -0.14 0.02 -0.23 -0.04 0.95 0.57 1xq6A1 ILE 75 H 0.02 0.87 0.29 -0.55 8.25 8.88 1xq6A1 ILE 75 HA 0.04 -0.06 0.72 -0.75 4.18 4.12 1xq6A1 ILE 75 HB 0.05 -0.01 0.35 -0.04 1.89 2.25 1xq6A1 ILE 75 HG12 0.10 -0.05 -0.04 -0.04 1.49 1.46 1xq6A1 ILE 75 HG13 0.07 0.15 -0.03 -0.04 1.21 1.35 1xq6A1 ILE 75 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.89 1xq6A1 ILE 75 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 1xq6A1 LEU 76 H 0.02 0.23 0.16 -0.55 8.37 8.23 1xq6A1 LEU 76 HA 0.02 0.24 0.98 -0.75 4.35 4.83 1xq6A1 LEU 76 HB2 0.01 0.17 0.01 -0.04 1.64 1.78 1xq6A1 LEU 76 HB3 0.02 -0.17 0.22 -0.04 1.64 1.66 1xq6A1 LEU 76 HG 0.01 0.14 -0.11 -0.04 1.64 1.64 1xq6A1 LEU 76 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1xq6A1 LEU 76 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 1xq6A1 THR 77 H 0.04 0.04 -0.06 -0.55 8.28 7.75 1xq6A1 THR 77 HA 0.03 0.04 0.78 -0.75 4.39 4.48 1xq6A1 THR 77 HB 0.03 -0.01 -0.05 -0.04 4.32 4.24 1xq6A1 THR 77 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.10 1xq6A1 SER 78 H 0.03 0.18 0.14 -0.55 8.46 8.27 1xq6A1 SER 78 HA 0.04 0.07 0.52 -0.75 4.49 4.36 1xq6A1 SER 78 HB2 0.03 0.12 -0.32 -0.04 3.95 3.74 1xq6A1 SER 78 HB3 0.04 -0.06 -0.08 -0.04 3.93 3.79 1xq6A1 ALA 79 H 0.03 0.06 0.05 -0.55 8.40 7.99 1xq6A1 ALA 79 HA 0.06 0.09 0.59 -0.75 4.34 4.33 1xq6A1 ALA 79 HB3 -0.12 -0.01 -0.01 -0.04 1.41 1.23 1xq6A1 VAL 80 H 0.22 0.22 0.13 -0.55 8.24 8.26 1xq6A1 VAL 80 HA 0.13 0.21 0.89 -0.75 4.13 4.60 1xq6A1 VAL 80 HB 0.06 -0.06 0.13 -0.04 2.12 2.20 1xq6A1 VAL 80 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 1xq6A1 VAL 80 HG23 0.05 0.04 -0.18 -0.04 0.95 0.82 1xq6A1 PRO 81 HA -0.67 0.22 0.73 -0.51 4.44 4.22 1xq6A1 PRO 81 HB2 -0.31 -0.00 -0.12 -0.04 2.28 1.81 1xq6A1 PRO 81 HB3 -1.41 -0.01 -0.12 -0.04 2.02 0.44 1xq6A1 PRO 81 HG2 -0.22 0.03 0.03 -0.04 2.03 1.83 1xq6A1 PRO 81 HG3 -0.19 0.01 -0.02 -0.04 2.03 1.79 1xq6A1 PRO 81 HD2 -0.00 0.11 0.20 -0.04 3.68 3.95 1xq6A1 PRO 81 HD3 0.20 0.12 -0.02 -0.04 3.65 3.92 1xq6A1 LYS 82 H -0.17 0.58 0.38 -0.55 8.42 8.66 1xq6A1 LYS 82 HA 0.06 0.16 0.86 -0.75 4.32 4.65 1xq6A1 LYS 82 HB2 -0.05 0.04 0.08 -0.04 1.87 1.90 1xq6A1 LYS 82 HB3 -0.02 0.02 0.00 -0.04 1.79 1.74 1xq6A1 LYS 82 HG2 -0.08 0.03 0.05 -0.04 1.46 1.42 1xq6A1 LYS 82 HG3 -0.09 0.01 -0.21 -0.04 1.46 1.13 1xq6A1 LYS 82 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.62 1xq6A1 LYS 82 HD3 -0.02 -0.08 -0.05 -0.04 1.68 1.49 1xq6A1 LYS 82 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.93 1xq6A1 LYS 82 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1xq6A1 MET 83 H -0.16 0.13 0.13 -0.55 8.47 8.03 1xq6A1 MET 83 HA -1.45 0.09 0.62 -0.75 4.52 3.02 1xq6A1 MET 83 HB2 -0.48 -0.03 0.11 -0.04 2.15 1.71 1xq6A1 MET 83 HB3 -0.28 -0.01 0.08 -0.04 2.03 1.78 1xq6A1 MET 83 HG2 -0.37 0.17 -0.06 -0.04 2.63 2.33 1xq6A1 MET 83 HG3 -0.99 0.04 0.07 -0.04 2.56 1.64 1xq6A1 MET 83 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 1xq6A1 LYS 84 H -0.46 0.67 0.43 -0.55 8.42 8.51 1xq6A1 LYS 84 HA -0.12 0.04 0.43 -0.75 4.32 3.92 1xq6A1 LYS 84 HB2 -0.15 0.03 -0.17 -0.04 1.87 1.55 1xq6A1 LYS 84 HB3 -0.09 -0.10 0.08 -0.04 1.79 1.64 1xq6A1 LYS 84 HG2 -0.04 0.02 0.00 -0.04 1.46 1.40 1xq6A1 LYS 84 HG3 -0.03 0.01 -0.07 -0.04 1.46 1.33 1xq6A1 LYS 84 HD2 -0.02 -0.19 -0.11 -0.04 1.69 1.34 1xq6A1 LYS 84 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.66 1xq6A1 LYS 84 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 1xq6A1 LYS 84 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1xq6A1 PRO 85 HA -0.05 0.12 0.19 -0.51 4.44 4.20 1xq6A1 PRO 85 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 1xq6A1 PRO 85 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1xq6A1 PRO 85 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 1xq6A1 PRO 85 HG3 -0.04 0.07 0.11 -0.04 2.03 2.12 1xq6A1 PRO 85 HD2 -0.03 0.07 0.14 -0.04 3.68 3.82 1xq6A1 PRO 85 HD3 -0.06 0.08 0.25 -0.04 3.65 3.88 1xq6A1 GLY 86 H -0.00 0.04 -0.37 -0.55 8.43 7.54 1xq6A1 GLY 86 HA2 0.01 0.10 0.33 -0.51 4.01 3.94 1xq6A1 GLY 86 HA3 0.02 -0.03 0.27 -0.51 4.01 3.76 1xq6A1 PHE 87 H 0.12 0.19 -0.41 -0.55 8.34 7.69 1xq6A1 PHE 87 HA -0.04 0.01 -0.04 -0.75 4.62 3.80 1xq6A1 PHE 87 HB2 -0.08 0.00 0.03 -0.04 3.15 3.06 1xq6A1 PHE 87 HB3 -0.06 0.03 -0.01 -0.04 3.06 2.97 1xq6A1 PHE 87 HD2 -0.03 0.02 -0.19 -0.04 7.28 7.04 1xq6A1 PHE 87 HE2 -0.00 -0.02 -0.35 -0.04 7.38 6.97 1xq6A1 PHE 87 HZ 0.01 0.19 -0.21 -0.04 7.32 7.26 1xq6A1 ASP 88 H -0.98 0.18 -0.03 -0.55 8.40 7.03 1xq6A1 ASP 88 HA -0.28 0.18 0.83 -0.75 4.63 4.60 1xq6A1 ASP 88 HB2 -0.15 0.15 -0.14 -0.04 2.71 2.52 1xq6A1 ASP 88 HB3 -0.24 0.01 0.11 -0.04 2.70 2.54 1xq6A1 PRO 89 HA -0.51 0.08 0.21 -0.51 4.44 3.70 1xq6A1 PRO 89 HB2 0.00 0.04 -0.04 -0.04 2.28 2.25 1xq6A1 PRO 89 HB3 0.18 0.03 0.05 -0.04 2.02 2.25 1xq6A1 PRO 89 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 1xq6A1 PRO 89 HG3 0.05 0.06 0.05 -0.04 2.03 2.14 1xq6A1 PRO 89 HD2 -0.15 0.11 0.18 -0.04 3.68 3.77 1xq6A1 PRO 89 HD3 -0.16 0.20 0.03 -0.04 3.65 3.68 1xq6A1 THR 90 H -0.15 0.09 -0.26 -0.55 8.28 7.41 1xq6A1 THR 90 HA -0.05 0.08 0.00 -0.75 4.39 3.67 1xq6A1 THR 90 HB -0.04 0.03 0.04 -0.04 4.32 4.31 1xq6A1 THR 90 HG23 -0.02 0.00 0.02 -0.04 1.22 1.18 1xq6A1 LYS 91 H -0.12 0.18 -0.33 -0.55 8.42 7.60 1xq6A1 LYS 91 HA -0.03 0.12 0.06 -0.75 4.32 3.71 1xq6A1 LYS 91 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 1xq6A1 LYS 91 HB3 -0.05 -0.01 0.13 -0.04 1.79 1.82 1xq6A1 LYS 91 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.37 1xq6A1 LYS 91 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 1xq6A1 LYS 91 HD2 -0.02 0.06 0.12 -0.04 1.69 1.82 1xq6A1 LYS 91 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.67 1xq6A1 LYS 91 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1xq6A1 LYS 91 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95 1xq6A1 GLY 92 H -0.01 0.10 -0.05 -0.55 8.43 7.92 1xq6A1 GLY 92 HA2 0.04 0.10 0.45 -0.51 4.01 4.09 1xq6A1 GLY 92 HA3 0.02 -0.06 0.34 -0.51 4.01 3.81 1xq6A1 GLY 93 H 0.03 0.15 0.14 -0.55 8.43 8.20 1xq6A1 GLY 93 HA2 0.10 0.12 0.39 -0.51 4.01 4.12 1xq6A1 GLY 93 HA3 0.17 0.01 0.41 -0.51 4.01 4.10 1xq6A1 ARG 94 H 0.16 0.20 0.13 -0.55 8.46 8.40 1xq6A1 ARG 94 HA 0.11 0.19 0.48 -0.75 4.34 4.37 1xq6A1 ARG 94 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 1xq6A1 ARG 94 HB3 0.06 0.04 0.07 -0.04 1.80 1.92 1xq6A1 ARG 94 HG2 0.06 -0.05 -0.00 -0.04 1.67 1.63 1xq6A1 ARG 94 HG3 0.03 0.04 -0.09 -0.04 1.67 1.62 1xq6A1 ARG 94 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 1xq6A1 ARG 94 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1xq6A1 PRO 95 HA -0.69 -0.01 0.34 -0.51 4.44 3.57 1xq6A1 PRO 95 HB2 -0.19 -0.01 -0.01 -0.04 2.28 2.03 1xq6A1 PRO 95 HB3 -0.66 0.06 0.08 -0.04 2.02 1.45 1xq6A1 PRO 95 HG2 -0.34 0.04 0.05 -0.04 2.03 1.73 1xq6A1 PRO 95 HG3 -1.51 0.04 0.03 -0.04 2.03 0.54 1xq6A1 PRO 95 HD2 -0.20 0.10 0.15 -0.04 3.68 3.68 1xq6A1 PRO 95 HD3 -0.47 0.16 0.15 -0.04 3.65 3.45 1xq6A1 GLU 96 H -0.16 0.12 0.26 -0.55 8.60 8.27 1xq6A1 GLU 96 HA 0.04 0.14 0.87 -0.75 4.29 4.59 1xq6A1 GLU 96 HB2 0.00 0.02 0.17 -0.04 2.09 2.24 1xq6A1 GLU 96 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1xq6A1 GLU 96 HG2 0.04 0.02 0.12 -0.04 2.34 2.48 1xq6A1 GLU 96 HG3 0.04 0.05 0.13 -0.04 2.34 2.52 1xq6A1 PHE 97 H 0.14 0.16 0.27 -0.55 8.34 8.35 1xq6A1 PHE 97 HA -0.14 0.22 1.07 -0.75 4.62 5.01 1xq6A1 PHE 97 HB2 -0.14 -0.12 0.07 -0.04 3.15 2.91 1xq6A1 PHE 97 HB3 -0.27 0.03 -0.08 -0.04 3.06 2.70 1xq6A1 PHE 97 HD2 -0.15 0.02 -0.52 -0.04 7.28 6.58 1xq6A1 PHE 97 HE2 -0.12 0.03 -0.14 -0.04 7.38 7.10 1xq6A1 PHE 97 HZ -0.10 0.01 -0.06 -0.04 7.32 7.13 1xq6A1 ILE 98 H -0.14 0.70 0.34 -0.55 8.25 8.60 1xq6A1 ILE 98 HA -0.13 0.18 0.89 -0.75 4.18 4.37 1xq6A1 ILE 98 HB -0.04 -0.01 -0.19 -0.04 1.89 1.61 1xq6A1 ILE 98 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.46 1xq6A1 ILE 98 HG13 0.02 0.13 -0.02 -0.04 1.21 1.31 1xq6A1 ILE 98 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 1xq6A1 ILE 98 HD13 0.11 0.00 0.15 -0.04 0.88 1.10 1xq6A1 PHE 99 H -0.21 0.29 0.18 -0.55 8.34 8.05 1xq6A1 PHE 99 HA -0.15 0.16 0.82 -0.75 4.62 4.71 1xq6A1 PHE 99 HB2 -1.50 -0.02 0.02 -0.04 3.15 1.61 1xq6A1 PHE 99 HB3 -0.35 0.10 -0.27 -0.04 3.06 2.50 1xq6A1 PHE 99 HD2 -0.34 0.12 -0.10 -0.04 7.28 6.92 1xq6A1 PHE 99 HE2 -0.04 0.09 -0.24 -0.04 7.38 7.15 1xq6A1 PHE 99 HZ -0.02 -0.00 -0.11 -0.04 7.32 7.14 1xq6A1 GLU 100 H 0.06 0.16 0.06 -0.55 8.60 8.33 1xq6A1 GLU 100 HA 0.09 0.05 0.45 -0.75 4.29 4.12 1xq6A1 GLU 100 HB2 0.08 -0.02 0.04 -0.04 2.09 2.15 1xq6A1 GLU 100 HB3 0.06 0.08 0.07 -0.04 1.99 2.17 1xq6A1 GLU 100 HG2 0.03 -0.02 0.08 -0.04 2.34 2.40 1xq6A1 GLU 100 HG3 0.03 0.03 0.05 -0.04 2.34 2.41 1xq6A1 ASP 101 H 0.12 0.11 0.18 -0.55 8.40 8.27 1xq6A1 ASP 101 HA 0.24 0.05 0.53 -0.75 4.63 4.69 1xq6A1 ASP 101 HB2 0.05 0.04 0.06 -0.04 2.71 2.81 1xq6A1 ASP 101 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 1xq6A1 GLY 102 H 0.03 0.13 0.19 -0.55 8.43 8.24 1xq6A1 GLY 102 HA2 -0.02 0.01 0.37 -0.51 4.01 3.86 1xq6A1 GLY 102 HA3 0.01 0.13 0.48 -0.51 4.01 4.12 1xq6A1 GLN 103 H 0.20 0.52 -0.59 -0.55 8.47 8.05 1xq6A1 GLN 103 HA 0.02 0.20 0.89 -0.75 4.36 4.73 1xq6A1 GLN 103 HB2 0.11 0.07 -0.06 -0.04 2.15 2.23 1xq6A1 GLN 103 HB3 0.09 -0.08 0.18 -0.04 2.02 2.16 1xq6A1 GLN 103 HG2 0.05 0.08 -0.21 -0.04 2.40 2.28 1xq6A1 GLN 103 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.35 1xq6A1 GLN 103 HE21 -0.00 -0.09 -0.04 -0.04 6.97 6.79 1xq6A1 GLN 103 HE22 0.02 0.00 -0.30 -0.04 7.69 7.37 1xq6A1 TYR 104 H 0.22 0.02 -0.11 -0.55 8.29 7.87 1xq6A1 TYR 104 HA -0.61 0.19 0.43 -0.75 4.56 3.82 1xq6A1 TYR 104 HB2 -0.19 -0.09 0.11 -0.04 3.06 2.85 1xq6A1 TYR 104 HB3 -0.30 -0.02 0.10 -0.04 2.98 2.72 1xq6A1 TYR 104 HD2 -0.02 -0.05 0.03 -0.04 7.15 7.08 1xq6A1 TYR 104 HE2 0.12 0.11 -0.07 -0.04 6.85 6.96 1xq6A1 PRO 105 HA -0.16 -0.08 0.52 -0.51 4.44 4.21 1xq6A1 PRO 105 HB2 0.10 0.28 -0.01 -0.04 2.28 2.61 1xq6A1 PRO 105 HB3 0.06 0.02 0.07 -0.04 2.02 2.12 1xq6A1 PRO 105 HG2 -0.22 0.03 -0.07 -0.04 2.03 1.73 1xq6A1 PRO 105 HG3 -0.43 0.04 0.04 -0.04 2.03 1.64 1xq6A1 PRO 105 HD2 -0.63 0.20 0.24 -0.04 3.68 3.44 1xq6A1 PRO 105 HD3 -2.50 0.18 0.17 -0.04 3.65 1.45 1xq6A1 GLU 106 H -0.46 0.24 -0.20 -0.55 8.60 7.63 1xq6A1 GLU 106 HA -1.22 0.07 0.37 -0.75 4.29 2.76 1xq6A1 GLU 106 HB2 -1.36 0.09 0.10 -0.04 2.09 0.89 1xq6A1 GLU 106 HB3 -0.59 -0.02 0.03 -0.04 1.99 1.37 1xq6A1 GLU 106 HG2 -0.64 -0.01 -0.08 -0.04 2.34 1.57 1xq6A1 GLU 106 HG3 -2.52 0.02 0.07 -0.04 2.34 -0.14 1xq6A1 GLN 107 H -0.24 0.22 -0.42 -0.55 8.47 7.48 1xq6A1 GLN 107 HA -0.24 0.13 0.53 -0.75 4.36 4.02 1xq6A1 GLN 107 HB2 -0.10 0.01 -0.09 -0.04 2.15 1.93 1xq6A1 GLN 107 HB3 -0.12 0.12 -0.02 -0.04 2.02 1.97 1xq6A1 GLN 107 HG2 -0.13 0.07 0.02 -0.04 2.40 2.33 1xq6A1 GLN 107 HG3 -0.21 0.01 -0.09 -0.04 2.39 2.06 1xq6A1 GLN 107 HE21 -0.30 0.03 0.03 -0.04 6.97 6.69 1xq6A1 GLN 107 HE22 -0.24 0.07 -0.03 -0.04 7.69 7.45 1xq6A1 VAL 108 H -0.13 0.36 -0.10 -0.55 8.24 7.83 1xq6A1 VAL 108 HA -0.07 0.14 0.68 -0.75 4.13 4.13 1xq6A1 VAL 108 HB -0.02 -0.03 -0.19 -0.04 2.12 1.84 1xq6A1 VAL 108 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 1xq6A1 VAL 108 HG23 -0.07 0.08 -0.14 -0.04 0.95 0.78 1xq6A1 ASP 109 H -0.02 0.25 0.14 -0.55 8.40 8.22 1xq6A1 ASP 109 HA 0.07 0.17 0.62 -0.75 4.63 4.73 1xq6A1 ASP 109 HB2 0.12 0.02 0.11 -0.04 2.71 2.92 1xq6A1 ASP 109 HB3 0.15 0.05 -0.06 -0.04 2.70 2.80 1xq6A1 TRP 110 H 0.14 0.29 -0.17 -0.55 7.97 7.68 1xq6A1 TRP 110 HA 0.06 0.22 0.89 -0.75 4.62 5.04 1xq6A1 TRP 110 HB2 0.39 0.06 0.09 -0.04 3.23 3.73 1xq6A1 TRP 110 HB3 -0.11 0.05 0.24 -0.04 3.23 3.38 1xq6A1 TRP 110 HD1 -0.37 -0.02 0.08 -0.04 7.22 6.86 1xq6A1 TRP 110 HE1 0.02 0.00 -0.02 -0.04 10.20 10.16 1xq6A1 TRP 110 HE3 0.01 -0.00 -0.05 -0.04 7.59 7.50 1xq6A1 TRP 110 HZ2 -0.12 0.01 -0.05 -0.04 7.44 7.24 1xq6A1 TRP 110 HZ3 -0.34 0.03 -0.09 -0.04 7.13 6.69 1xq6A1 TRP 110 HH2 -0.68 0.05 -0.06 -0.04 7.19 6.46 1xq6A1 ILE 111 H -0.45 0.60 0.13 -0.55 8.25 7.98 1xq6A1 ILE 111 HA -1.06 0.02 0.35 -0.75 4.18 2.74 1xq6A1 ILE 111 HB -0.35 0.06 0.24 -0.04 1.89 1.81 1xq6A1 ILE 111 HG12 -0.58 0.12 0.15 -0.04 1.49 1.13 1xq6A1 ILE 111 HG13 -0.35 -0.03 0.05 -0.04 1.21 0.84 1xq6A1 ILE 111 HG23 -0.32 0.01 -0.08 -0.04 0.93 0.50 1xq6A1 ILE 111 HD13 -0.87 -0.00 -0.01 -0.04 0.88 -0.04 1xq6A1 GLY 112 H -0.20 0.30 -0.38 -0.55 8.43 7.61 1xq6A1 GLY 112 HA2 -0.14 0.21 0.35 -0.51 4.01 3.92 1xq6A1 GLY 112 HA3 -0.09 0.08 0.24 -0.51 4.01 3.73 1xq6A1 GLN 113 H -0.06 0.18 -0.67 -0.55 8.47 7.37 1xq6A1 GLN 113 HA 0.01 -0.01 0.45 -0.75 4.36 4.05 1xq6A1 GLN 113 HB2 0.13 0.25 0.07 -0.04 2.15 2.55 1xq6A1 GLN 113 HB3 0.11 -0.03 -0.01 -0.04 2.02 2.05 1xq6A1 GLN 113 HG2 0.06 -0.12 -0.02 -0.04 2.40 2.29 1xq6A1 GLN 113 HG3 0.06 -0.00 0.01 -0.04 2.39 2.42 1xq6A1 GLN 113 HE21 0.07 0.02 0.05 -0.04 6.97 7.08 1xq6A1 GLN 113 HE22 0.06 -0.05 -0.02 -0.04 7.69 7.64 1xq6A1 LYS 114 H -0.29 0.67 -0.09 -0.55 8.42 8.15 1xq6A1 LYS 114 HA -0.07 0.02 0.45 -0.75 4.32 3.96 1xq6A1 LYS 114 HB2 -1.34 -0.00 0.01 -0.04 1.87 0.50 1xq6A1 LYS 114 HB3 -0.79 0.11 0.13 -0.04 1.79 1.20 1xq6A1 LYS 114 HG2 -0.35 -0.02 -0.21 -0.04 1.46 0.84 1xq6A1 LYS 114 HG3 -1.05 0.01 -0.02 -0.04 1.46 0.36 1xq6A1 LYS 114 HD2 -1.32 -0.04 -0.06 -0.04 1.69 0.23 1xq6A1 LYS 114 HD3 -0.55 -0.01 -0.06 -0.04 1.68 1.01 1xq6A1 LYS 114 HE2 -0.44 0.02 -0.05 -0.04 2.99 2.48 1xq6A1 LYS 114 HE3 -0.22 -0.03 -0.04 -0.04 2.99 2.66 1xq6A1 ASN 115 H -0.27 0.74 -0.12 -0.55 8.53 8.33 1xq6A1 ASN 115 HA -0.19 -0.03 0.41 -0.75 4.76 4.21 1xq6A1 ASN 115 HB2 -0.17 0.26 0.22 -0.04 2.88 3.16 1xq6A1 ASN 115 HB3 -0.19 -0.12 0.01 -0.04 2.79 2.45 1xq6A1 ASN 115 HD21 -0.17 -0.12 -0.10 -0.04 7.03 6.60 1xq6A1 ASN 115 HD22 -0.14 0.56 0.07 -0.04 7.74 8.18 1xq6A1 GLN 116 H -0.11 0.40 -0.23 -0.55 8.47 7.99 1xq6A1 GLN 116 HA -0.51 0.00 0.30 -0.75 4.36 3.40 1xq6A1 GLN 116 HB2 0.06 0.13 0.14 -0.04 2.15 2.44 1xq6A1 GLN 116 HB3 0.23 -0.04 -0.04 -0.04 2.02 2.13 1xq6A1 GLN 116 HG2 0.17 -0.07 -0.04 -0.04 2.40 2.41 1xq6A1 GLN 116 HG3 -0.01 0.31 0.10 -0.04 2.39 2.75 1xq6A1 GLN 116 HE21 0.06 -0.14 -0.09 -0.04 6.97 6.76 1xq6A1 GLN 116 HE22 0.02 0.15 -0.30 -0.04 7.69 7.52 1xq6A1 ILE 117 H 0.03 0.69 -0.01 -0.55 8.25 8.42 1xq6A1 ILE 117 HA 0.08 0.03 0.46 -0.75 4.18 4.00 1xq6A1 ILE 117 HB 0.21 0.04 0.10 -0.04 1.89 2.20 1xq6A1 ILE 117 HG12 0.11 0.00 -0.04 -0.04 1.49 1.53 1xq6A1 ILE 117 HG13 0.11 -0.04 0.02 -0.04 1.21 1.26 1xq6A1 ILE 117 HG23 0.04 0.01 -0.17 -0.04 0.93 0.76 1xq6A1 ILE 117 HD13 0.24 -0.03 -0.15 -0.04 0.88 0.90 1xq6A1 ASP 118 H 0.01 0.72 -0.12 -0.55 8.40 8.46 1xq6A1 ASP 118 HA 0.02 0.04 0.45 -0.75 4.63 4.38 1xq6A1 ASP 118 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 1xq6A1 ASP 118 HB3 -0.04 -0.07 -0.02 -0.04 2.70 2.53 1xq6A1 ALA 119 H -0.22 0.53 -0.15 -0.55 8.40 8.01 1xq6A1 ALA 119 HA -0.12 0.02 0.54 -0.75 4.34 4.03 1xq6A1 ALA 119 HB3 -0.55 -0.00 0.02 -0.04 1.41 0.84 1xq6A1 ALA 120 H -0.06 0.56 -0.10 -0.55 8.40 8.25 1xq6A1 ALA 120 HA 0.22 0.06 0.51 -0.75 4.34 4.39 1xq6A1 ALA 120 HB3 0.17 0.02 0.04 -0.04 1.41 1.60 1xq6A1 LYS 121 H 0.02 0.52 -0.24 -0.55 8.42 8.18 1xq6A1 LYS 121 HA 0.03 0.09 0.43 -0.75 4.32 4.11 1xq6A1 LYS 121 HB2 0.00 0.08 0.18 -0.04 1.87 2.09 1xq6A1 LYS 121 HB3 0.00 -0.03 -0.00 -0.04 1.79 1.72 1xq6A1 LYS 121 HG2 0.02 0.02 -0.04 -0.04 1.46 1.41 1xq6A1 LYS 121 HG3 0.02 0.07 -0.00 -0.04 1.46 1.52 1xq6A1 LYS 121 HD2 -0.04 -0.07 -0.08 -0.04 1.69 1.46 1xq6A1 LYS 121 HD3 -0.03 -0.07 -0.08 -0.04 1.68 1.46 1xq6A1 LYS 121 HE2 -0.06 0.14 0.03 -0.04 2.99 3.06 1xq6A1 LYS 121 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1xq6A1 VAL 122 H -0.01 0.50 -0.06 -0.55 8.24 8.12 1xq6A1 VAL 122 HA 0.00 -0.02 0.42 -0.75 4.13 3.78 1xq6A1 VAL 122 HB -0.02 0.08 0.20 -0.04 2.12 2.34 1xq6A1 VAL 122 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.82 1xq6A1 VAL 122 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1xq6A1 ALA 123 H 0.03 0.48 -0.33 -0.55 8.40 8.04 1xq6A1 ALA 123 HA 0.02 -0.01 0.45 -0.75 4.34 4.04 1xq6A1 ALA 123 HB3 0.07 -0.08 0.16 -0.04 1.41 1.52 1xq6A1 GLY 124 H 0.03 0.36 -0.46 -0.55 8.43 7.80 1xq6A1 GLY 124 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1xq6A1 GLY 124 HA3 0.02 -0.02 0.57 -0.51 4.01 4.07 1xq6A1 VAL 125 H 0.05 0.44 -0.03 -0.55 8.24 8.15 1xq6A1 VAL 125 HA 0.04 0.08 0.32 -0.75 4.13 3.82 1xq6A1 VAL 125 HB 0.07 0.03 -0.07 -0.04 2.12 2.11 1xq6A1 VAL 125 HG13 0.08 -0.00 -0.42 -0.04 0.97 0.58 1xq6A1 VAL 125 HG23 0.05 -0.10 -0.40 -0.04 0.95 0.47 1xq6A1 LYS 126 H 0.06 0.63 0.30 -0.55 8.42 8.85 1xq6A1 LYS 126 HA 0.05 0.14 0.82 -0.75 4.32 4.58 1xq6A1 LYS 126 HB2 0.06 0.19 0.25 -0.04 1.87 2.33 1xq6A1 LYS 126 HB3 0.05 -0.09 0.09 -0.04 1.79 1.80 1xq6A1 LYS 126 HG2 0.03 -0.07 0.08 -0.04 1.46 1.45 1xq6A1 LYS 126 HG3 0.03 -0.02 0.08 -0.04 1.46 1.50 1xq6A1 LYS 126 HD2 0.03 0.35 0.04 -0.04 1.69 2.07 1xq6A1 LYS 126 HD3 0.04 0.00 0.25 -0.04 1.68 1.93 1xq6A1 LYS 126 HE2 0.02 -0.06 0.06 -0.04 2.99 2.97 1xq6A1 LYS 126 HE3 0.02 -0.06 0.05 -0.04 2.99 2.95 1xq6A1 HIS 127 H 0.12 0.15 0.08 -0.55 8.41 8.22 1xq6A1 HIS 127 HA 0.04 0.37 0.70 -0.75 4.63 4.99 1xq6A1 HIS 127 HB2 0.01 0.08 -0.27 -0.04 3.26 3.05 1xq6A1 HIS 127 HB3 0.01 -0.09 0.01 -0.04 3.20 3.09 1xq6A1 HIS 127 HD2 0.04 0.14 -0.21 -0.04 6.97 6.89 1xq6A1 HIS 127 HE1 -0.06 0.26 -0.37 -0.04 7.75 7.54 1xq6A1 ILE 128 H 0.30 0.68 0.29 -0.55 8.25 8.96 1xq6A1 ILE 128 HA 0.01 0.13 1.14 -0.75 4.18 4.71 1xq6A1 ILE 128 HB 0.15 0.05 0.07 -0.04 1.89 2.11 1xq6A1 ILE 128 HG12 0.09 -0.04 -0.09 -0.04 1.49 1.41 1xq6A1 ILE 128 HG13 0.10 0.01 -0.38 -0.04 1.21 0.90 1xq6A1 ILE 128 HG23 0.09 -0.04 -0.22 -0.04 0.93 0.72 1xq6A1 ILE 128 HD13 0.09 -0.00 -0.08 -0.04 0.88 0.84 1xq6A1 VAL 129 H -0.08 0.88 0.41 -0.55 8.24 8.90 1xq6A1 VAL 129 HA 0.02 0.21 1.04 -0.75 4.13 4.65 1xq6A1 VAL 129 HB -0.11 -0.04 0.25 -0.04 2.12 2.18 1xq6A1 VAL 129 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 1xq6A1 VAL 129 HG23 -0.32 0.04 -0.12 -0.04 0.95 0.51 1xq6A1 VAL 130 H 0.05 0.75 0.41 -0.55 8.24 8.90 1xq6A1 VAL 130 HA 0.03 0.13 0.99 -0.75 4.13 4.53 1xq6A1 VAL 130 HB 0.08 0.01 -0.09 -0.04 2.12 2.08 1xq6A1 VAL 130 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 1xq6A1 VAL 130 HG23 0.06 -0.00 -0.06 -0.04 0.95 0.91 1xq6A1 VAL 131 H 0.02 0.55 0.29 -0.55 8.24 8.54 1xq6A1 VAL 131 HA -0.02 0.25 1.11 -0.75 4.13 4.72 1xq6A1 VAL 131 HB 0.01 -0.02 0.18 -0.04 2.12 2.25 1xq6A1 VAL 131 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1xq6A1 VAL 131 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 1xq6A1 GLY 132 H -0.04 0.64 0.29 -0.55 8.43 8.78 1xq6A1 GLY 132 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 1xq6A1 GLY 132 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 1xq6A1 SER 133 H -0.04 0.26 0.20 -0.55 8.46 8.33 1xq6A1 SER 133 HA -0.03 0.34 0.89 -0.75 4.49 4.94 1xq6A1 SER 133 HB2 -0.03 -0.01 -0.19 -0.04 3.95 3.68 1xq6A1 SER 133 HB3 -0.06 -0.09 -0.04 -0.04 3.93 3.71 1xq6A1 MET 134 H -0.03 0.54 0.10 -0.55 8.47 8.53 1xq6A1 MET 134 HA -0.04 0.01 0.54 -0.75 4.52 4.28 1xq6A1 MET 134 HB2 0.00 0.09 0.03 -0.04 2.15 2.23 1xq6A1 MET 134 HB3 0.01 -0.09 0.03 -0.04 2.03 1.94 1xq6A1 MET 134 HG2 -0.01 -0.11 -0.07 -0.04 2.63 2.40 1xq6A1 MET 134 HG3 -0.01 0.20 -0.42 -0.04 2.56 2.29 1xq6A1 MET 134 HE3 0.02 -0.05 -0.16 -0.04 2.10 1.86 1xq6A1 GLY 135 H -0.01 0.07 0.10 -0.55 8.43 8.04 1xq6A1 GLY 135 HA2 0.12 0.05 0.34 -0.51 4.01 4.02 1xq6A1 GLY 135 HA3 -0.16 0.23 0.78 -0.51 4.01 4.35 1xq6A1 GLY 136 H -0.06 0.16 -0.11 -0.55 8.43 7.87 1xq6A1 GLY 136 HA2 -0.06 0.07 -0.04 -0.51 4.01 3.47 1xq6A1 GLY 136 HA3 -0.06 0.12 0.21 -0.51 4.01 3.77 1xq6A1 THR 137 H -0.01 -0.06 -0.57 -0.55 8.28 7.09 1xq6A1 THR 137 HA -0.01 0.13 0.29 -0.75 4.39 4.04 1xq6A1 THR 137 HB 0.00 0.06 0.06 -0.04 4.32 4.40 1xq6A1 THR 137 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.10 1xq6A1 ASN 138 H 0.02 0.44 -0.34 -0.55 8.53 8.11 1xq6A1 ASN 138 HA 0.01 0.26 0.91 -0.75 4.76 5.19 1xq6A1 ASN 138 HB2 0.03 0.02 -0.09 -0.04 2.88 2.80 1xq6A1 ASN 138 HB3 0.08 -0.00 0.16 -0.04 2.79 2.98 1xq6A1 ASN 138 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1xq6A1 ASN 138 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 1xq6A1 PRO 139 HA -0.03 0.05 0.35 -0.51 4.44 4.31 1xq6A1 PRO 139 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.20 1xq6A1 PRO 139 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1xq6A1 PRO 139 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1xq6A1 PRO 139 HG3 -0.03 0.08 0.05 -0.04 2.03 2.09 1xq6A1 PRO 139 HD2 -0.01 0.11 0.26 -0.04 3.68 4.00 1xq6A1 PRO 139 HD3 -0.02 0.27 -0.01 -0.04 3.65 3.86 1xq6A1 ASP 140 H 0.01 0.06 -0.52 -0.55 8.40 7.41 1xq6A1 ASP 140 HA 0.02 0.16 0.52 -0.75 4.63 4.58 1xq6A1 ASP 140 HB2 -0.00 -0.01 -0.00 -0.04 2.71 2.66 1xq6A1 ASP 140 HB3 -0.00 0.02 0.08 -0.04 2.70 2.75 1xq6A1 HIS 141 H 0.11 0.44 -0.43 -0.55 8.41 7.98 1xq6A1 HIS 141 HA -0.01 0.09 0.28 -0.75 4.63 4.24 1xq6A1 HIS 141 HB2 -0.01 0.30 0.19 -0.04 3.26 3.70 1xq6A1 HIS 141 HB3 -0.01 -0.15 0.06 -0.04 3.20 3.06 1xq6A1 HIS 141 HD2 -0.01 -0.01 0.12 -0.04 6.97 7.03 1xq6A1 HIS 141 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 1xq6A1 PRO 142 HA 0.04 0.12 0.46 -0.51 4.44 4.55 1xq6A1 PRO 142 HB2 0.02 0.01 -0.03 -0.04 2.28 2.24 1xq6A1 PRO 142 HB3 -0.02 0.07 0.12 -0.04 2.02 2.16 1xq6A1 PRO 142 HG2 -0.26 0.01 0.10 -0.04 2.03 1.85 1xq6A1 PRO 142 HG3 -0.13 0.10 0.10 -0.04 2.03 2.06 1xq6A1 PRO 142 HD2 -0.65 0.05 0.24 -0.04 3.68 3.27 1xq6A1 PRO 142 HD3 -0.15 0.24 0.17 -0.04 3.65 3.87 1xq6A1 LEU 143 H 0.75 0.14 -0.31 -0.55 8.37 8.40 1xq6A1 LEU 143 HA 0.07 0.10 0.38 -0.75 4.35 4.14 1xq6A1 LEU 143 HB2 -0.17 0.01 0.01 -0.04 1.64 1.45 1xq6A1 LEU 143 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1xq6A1 LEU 143 HG 0.22 -0.03 0.02 -0.04 1.64 1.81 1xq6A1 LEU 143 HD13 -0.11 0.02 -0.00 -0.04 0.93 0.80 1xq6A1 LEU 143 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 1xq6A1 ASN 144 H 0.11 0.53 -0.33 -0.55 8.53 8.29 1xq6A1 ASN 144 HA 0.08 -0.27 0.41 -0.75 4.76 4.23 1xq6A1 ASN 144 HB2 0.06 0.38 0.03 -0.04 2.88 3.31 1xq6A1 ASN 144 HB3 0.04 0.01 0.04 -0.04 2.79 2.84 1xq6A1 ASN 144 HD21 -0.01 -0.04 -0.05 -0.04 7.03 6.89 1xq6A1 ASN 144 HD22 0.05 0.28 -0.10 -0.04 7.74 7.92 1xq6A1 LYS 145 H 0.08 0.43 -0.32 -0.55 8.42 8.06 1xq6A1 LYS 145 HA 0.09 0.07 0.58 -0.75 4.32 4.31 1xq6A1 LYS 145 HB2 0.05 0.24 0.14 -0.04 1.87 2.26 1xq6A1 LYS 145 HB3 0.06 -0.05 0.04 -0.04 1.79 1.80 1xq6A1 LYS 145 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1xq6A1 LYS 145 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1xq6A1 LYS 145 HD2 0.04 0.03 -0.06 -0.04 1.69 1.65 1xq6A1 LYS 145 HD3 0.06 -0.08 -0.28 -0.04 1.68 1.34 1xq6A1 LYS 145 HE2 0.07 -0.15 -0.06 -0.04 2.99 2.80 1xq6A1 LYS 145 HE3 0.04 0.01 -0.09 -0.04 2.99 2.90 1xq6A1 LEU 146 H 0.07 0.30 -0.28 -0.55 8.37 7.92 1xq6A1 LEU 146 HA 0.02 0.02 0.45 -0.75 4.35 4.09 1xq6A1 LEU 146 HB2 0.05 0.22 0.22 -0.04 1.64 2.08 1xq6A1 LEU 146 HB3 -0.07 -0.02 -0.01 -0.04 1.64 1.50 1xq6A1 LEU 146 HG -0.06 -0.00 0.06 -0.04 1.64 1.60 1xq6A1 LEU 146 HD13 -0.18 -0.00 0.01 -0.04 0.93 0.72 1xq6A1 LEU 146 HD23 -0.30 0.00 -0.00 -0.04 0.89 0.55 1xq6A1 GLY 147 H 0.07 0.13 0.29 -0.55 8.43 8.37 1xq6A1 GLY 147 HA2 0.06 0.37 0.45 -0.51 4.01 4.38 1xq6A1 GLY 147 HA3 -0.04 -0.09 0.21 -0.51 4.01 3.58 1xq6A1 ASN 148 H 0.15 0.67 -0.31 -0.55 8.53 8.49 1xq6A1 ASN 148 HA 0.16 0.04 0.31 -0.75 4.76 4.51 1xq6A1 ASN 148 HB2 0.18 -0.04 -0.22 -0.04 2.88 2.76 1xq6A1 ASN 148 HB3 0.25 0.01 0.29 -0.04 2.79 3.29 1xq6A1 ASN 148 HD21 0.08 -0.01 0.05 -0.04 7.03 7.12 1xq6A1 ASN 148 HD22 0.10 0.00 0.06 -0.04 7.74 7.87 1xq6A1 GLY 149 H 0.30 0.48 -0.39 -0.55 8.43 8.28 1xq6A1 GLY 149 HA2 0.29 0.08 0.39 -0.51 4.01 4.26 1xq6A1 GLY 149 HA3 0.18 -0.03 0.21 -0.51 4.01 3.87 1xq6A1 ASN 150 H 0.18 0.66 0.01 -0.55 8.53 8.84 1xq6A1 ASN 150 HA 0.09 -0.02 0.42 -0.75 4.76 4.50 1xq6A1 ASN 150 HB2 0.32 0.14 -0.16 -0.04 2.88 3.14 1xq6A1 ASN 150 HB3 -0.13 -0.16 0.26 -0.04 2.79 2.73 1xq6A1 ASN 150 HD21 0.08 0.03 -0.06 -0.04 7.03 7.04 1xq6A1 ASN 150 HD22 0.21 0.03 -0.15 -0.04 7.74 7.79 1xq6A1 ILE 151 H 0.14 0.23 -0.13 -0.55 8.25 7.94 1xq6A1 ILE 151 HA 0.17 0.03 0.17 -0.75 4.18 3.81 1xq6A1 ILE 151 HB 0.15 0.07 0.02 -0.04 1.89 2.08 1xq6A1 ILE 151 HG12 0.07 0.00 -0.11 -0.04 1.49 1.41 1xq6A1 ILE 151 HG13 0.05 -0.10 0.05 -0.04 1.21 1.17 1xq6A1 ILE 151 HG23 0.06 0.04 -0.11 -0.04 0.93 0.87 1xq6A1 ILE 151 HD13 0.13 0.03 -0.03 -0.04 0.88 0.96 1xq6A1 LEU 152 H 0.01 0.09 -0.22 -0.55 8.37 7.70 1xq6A1 LEU 152 HA -0.02 0.09 0.40 -0.75 4.35 4.07 1xq6A1 LEU 152 HB2 -0.07 0.01 -0.07 -0.04 1.64 1.46 1xq6A1 LEU 152 HB3 -0.09 0.04 -0.18 -0.04 1.64 1.36 1xq6A1 LEU 152 HG -0.13 -0.09 -0.10 -0.04 1.64 1.27 1xq6A1 LEU 152 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.26 1xq6A1 LEU 152 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.63 1xq6A1 VAL 153 H -0.08 0.14 -0.30 -0.55 8.24 7.45 1xq6A1 VAL 153 HA -0.18 0.10 0.36 -0.75 4.13 3.66 1xq6A1 VAL 153 HB -0.48 0.17 0.17 -0.04 2.12 1.93 1xq6A1 VAL 153 HG13 -0.67 0.01 -0.10 -0.04 0.97 0.16 1xq6A1 VAL 153 HG23 -0.16 -0.01 0.03 -0.04 0.95 0.77 1xq6A1 TRP 154 H -0.01 0.47 -0.09 -0.55 7.97 7.79 1xq6A1 TRP 154 HA -0.08 0.07 0.31 -0.75 4.62 4.17 1xq6A1 TRP 154 HB2 0.02 0.02 -0.06 -0.04 3.23 3.17 1xq6A1 TRP 154 HB3 0.13 -0.04 -0.16 -0.04 3.23 3.12 1xq6A1 TRP 154 HD1 -0.00 0.24 -0.04 -0.04 7.22 7.38 1xq6A1 TRP 154 HE1 0.02 0.06 -0.02 -0.04 10.20 10.22 1xq6A1 TRP 154 HE3 -0.24 -0.02 0.04 -0.04 7.59 7.33 1xq6A1 TRP 154 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.43 1xq6A1 TRP 154 HZ3 -0.36 0.04 -0.00 -0.04 7.13 6.76 1xq6A1 TRP 154 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 1xq6A1 LYS 155 H 0.15 0.44 -0.23 -0.55 8.42 8.23 1xq6A1 LYS 155 HA 0.17 0.11 0.37 -0.75 4.32 4.22 1xq6A1 LYS 155 HB2 0.05 0.06 0.16 -0.04 1.87 2.09 1xq6A1 LYS 155 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.74 1xq6A1 LYS 155 HG2 0.08 0.05 0.08 -0.04 1.46 1.64 1xq6A1 LYS 155 HG3 0.10 -0.03 0.08 -0.04 1.46 1.57 1xq6A1 LYS 155 HD2 0.03 -0.05 -0.10 -0.04 1.69 1.52 1xq6A1 LYS 155 HD3 0.03 -0.05 0.04 -0.04 1.68 1.66 1xq6A1 LYS 155 HE2 0.05 -0.08 -0.00 -0.04 2.99 2.92 1xq6A1 LYS 155 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1xq6A1 ARG 156 H 0.01 0.52 -0.25 -0.55 8.46 8.19 1xq6A1 ARG 156 HA 0.08 0.01 0.46 -0.75 4.34 4.14 1xq6A1 ARG 156 HB2 -0.01 -0.03 0.10 -0.04 1.90 1.92 1xq6A1 ARG 156 HB3 -0.03 0.11 0.13 -0.04 1.80 1.97 1xq6A1 ARG 156 HG2 0.20 -0.00 -0.14 -0.04 1.67 1.68 1xq6A1 ARG 156 HG3 0.11 -0.04 0.01 -0.04 1.67 1.71 1xq6A1 ARG 156 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1xq6A1 ARG 156 HD3 0.00 0.02 -0.04 -0.04 3.22 3.16 1xq6A1 LYS 157 H -0.07 0.47 -0.21 -0.55 8.42 8.07 1xq6A1 LYS 157 HA -0.20 0.02 0.51 -0.75 4.32 3.90 1xq6A1 LYS 157 HB2 -0.39 0.06 0.12 -0.04 1.87 1.62 1xq6A1 LYS 157 HB3 -0.29 0.10 0.15 -0.04 1.79 1.71 1xq6A1 LYS 157 HG2 -1.16 -0.01 -0.03 -0.04 1.46 0.22 1xq6A1 LYS 157 HG3 -0.56 -0.00 0.04 -0.04 1.46 0.90 1xq6A1 LYS 157 HD2 -0.59 -0.02 -0.01 -0.04 1.69 1.03 1xq6A1 LYS 157 HD3 -1.90 -0.03 -0.01 -0.04 1.68 -0.31 1xq6A1 LYS 157 HE2 -0.33 -0.03 -0.02 -0.04 2.99 2.58 1xq6A1 LYS 157 HE3 -1.40 0.01 -0.04 -0.04 2.99 1.52 1xq6A1 ALA 158 H 0.19 0.43 -0.21 -0.55 8.40 8.26 1xq6A1 ALA 158 HA 0.53 -0.00 0.38 -0.75 4.34 4.50 1xq6A1 ALA 158 HB3 0.33 0.04 0.19 -0.04 1.41 1.93 1xq6A1 GLU 159 H 0.16 0.39 -0.17 -0.55 8.60 8.43 1xq6A1 GLU 159 HA 0.14 0.03 0.32 -0.75 4.29 4.03 1xq6A1 GLU 159 HB2 0.28 0.11 0.15 -0.04 2.09 2.59 1xq6A1 GLU 159 HB3 0.23 -0.02 -0.03 -0.04 1.99 2.12 1xq6A1 GLU 159 HG2 0.07 -0.03 -0.05 -0.04 2.34 2.30 1xq6A1 GLU 159 HG3 0.10 0.32 0.06 -0.04 2.34 2.77 1xq6A1 GLN 160 H 0.15 0.59 -0.18 -0.55 8.47 8.48 1xq6A1 GLN 160 HA -0.52 0.01 0.44 -0.75 4.36 3.54 1xq6A1 GLN 160 HB2 -0.25 0.01 0.11 -0.04 2.15 1.97 1xq6A1 GLN 160 HB3 -0.14 0.11 0.15 -0.04 2.02 2.09 1xq6A1 GLN 160 HG2 -0.29 -0.05 -0.02 -0.04 2.40 2.00 1xq6A1 GLN 160 HG3 -0.24 0.01 -0.16 -0.04 2.39 1.97 1xq6A1 GLN 160 HE21 -1.26 -0.03 -0.02 -0.04 6.97 5.61 1xq6A1 GLN 160 HE22 -0.79 -0.01 -0.02 -0.04 7.69 6.83 1xq6A1 TYR 161 H 0.16 0.52 -0.15 -0.55 8.29 8.27 1xq6A1 TYR 161 HA -0.01 0.01 0.35 -0.75 4.56 4.16 1xq6A1 TYR 161 HB2 0.19 0.01 0.08 -0.04 3.06 3.30 1xq6A1 TYR 161 HB3 0.28 0.07 0.15 -0.04 2.98 3.44 1xq6A1 TYR 161 HD2 0.18 0.00 -0.08 -0.04 7.15 7.21 1xq6A1 TYR 161 HE2 0.07 0.00 -0.04 -0.04 6.85 6.84 1xq6A1 LEU 162 H 0.16 0.69 -0.09 -0.55 8.37 8.58 1xq6A1 LEU 162 HA -0.09 -0.00 0.46 -0.75 4.35 3.96 1xq6A1 LEU 162 HB2 0.09 -0.04 0.05 -0.04 1.64 1.70 1xq6A1 LEU 162 HB3 -0.02 0.11 0.08 -0.04 1.64 1.77 1xq6A1 LEU 162 HG -0.11 0.07 -0.32 -0.04 1.64 1.23 1xq6A1 LEU 162 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.91 1xq6A1 LEU 162 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.83 1xq6A1 ALA 163 H -0.24 0.51 -0.16 -0.55 8.40 7.96 1xq6A1 ALA 163 HA -1.51 0.06 0.54 -0.75 4.34 2.67 1xq6A1 ALA 163 HB3 -0.24 -0.00 0.09 -0.04 1.41 1.22 1xq6A1 ASP 164 H -0.22 0.59 -0.16 -0.55 8.40 8.07 1xq6A1 ASP 164 HA -0.11 0.04 0.58 -0.75 4.63 4.38 1xq6A1 ASP 164 HB2 -0.15 0.07 0.09 -0.04 2.71 2.68 1xq6A1 ASP 164 HB3 -0.10 -0.09 0.11 -0.04 2.70 2.58 1xq6A1 SER 165 H -0.20 0.40 -0.64 -0.55 8.46 7.48 1xq6A1 SER 165 HA -0.25 -0.00 0.15 -0.75 4.49 3.63 1xq6A1 SER 165 HB2 -0.20 -0.10 0.04 -0.04 3.95 3.65 1xq6A1 SER 165 HB3 -0.29 0.09 0.14 -0.04 3.93 3.84 1xq6A1 GLY 166 H -0.03 0.21 -0.27 -0.55 8.43 7.79 1xq6A1 GLY 166 HA2 0.02 -0.02 0.25 -0.51 4.01 3.76 1xq6A1 GLY 166 HA3 -0.01 0.10 0.66 -0.51 4.01 4.26 1xq6A1 THR 167 H 0.02 0.04 -0.28 -0.55 8.28 7.51 1xq6A1 THR 167 HA 0.06 0.22 0.72 -0.75 4.39 4.63 1xq6A1 THR 167 HB 0.07 -0.09 -0.05 -0.04 4.32 4.21 1xq6A1 THR 167 HG23 0.10 0.06 -0.30 -0.04 1.22 1.04 1xq6A1 PRO 168 HA 0.03 -0.01 0.58 -0.51 4.44 4.52 1xq6A1 PRO 168 HB2 -0.12 0.06 0.19 -0.04 2.28 2.37 1xq6A1 PRO 168 HB3 -0.14 -0.04 0.14 -0.04 2.02 1.94 1xq6A1 PRO 168 HG2 -0.02 0.13 0.20 -0.04 2.03 2.30 1xq6A1 PRO 168 HG3 -0.01 -0.02 0.12 -0.04 2.03 2.08 1xq6A1 PRO 168 HD2 0.06 0.24 0.17 -0.04 3.68 4.11 1xq6A1 PRO 168 HD3 0.04 0.19 0.28 -0.04 3.65 4.12 1xq6A1 TYR 169 H -0.30 -0.03 0.39 -0.55 8.29 7.80 1xq6A1 TYR 169 HA 0.24 0.32 1.02 -0.75 4.56 5.39 1xq6A1 TYR 169 HB2 0.10 -0.06 -0.01 -0.04 3.06 3.05 1xq6A1 TYR 169 HB3 0.08 0.13 -0.19 -0.04 2.98 2.96 1xq6A1 TYR 169 HD2 0.07 0.14 -0.07 -0.04 7.15 7.25 1xq6A1 TYR 169 HE2 0.08 0.04 -0.08 -0.04 6.85 6.85 1xq6A1 THR 170 H 0.25 0.51 0.41 -0.55 8.28 8.90 1xq6A1 THR 170 HA 0.12 0.37 0.72 -0.75 4.39 4.84 1xq6A1 THR 170 HB 0.12 -0.17 0.12 -0.04 4.32 4.35 1xq6A1 THR 170 HG23 0.23 -0.01 -0.07 -0.04 1.22 1.32 1xq6A1 ILE 171 H 0.14 0.73 0.37 -0.55 8.25 8.94 1xq6A1 ILE 171 HA 0.03 0.16 0.91 -0.75 4.18 4.53 1xq6A1 ILE 171 HB 0.08 -0.02 0.22 -0.04 1.89 2.12 1xq6A1 ILE 171 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.49 1xq6A1 ILE 171 HG13 0.28 0.02 -0.23 -0.04 1.21 1.24 1xq6A1 ILE 171 HG23 -0.07 -0.04 -0.20 -0.04 0.93 0.58 1xq6A1 ILE 171 HD13 0.17 0.04 -0.06 -0.04 0.88 0.99 1xq6A1 ILE 172 H -0.11 0.64 0.28 -0.55 8.25 8.51 1xq6A1 ILE 172 HA -0.78 0.22 0.75 -0.75 4.18 3.61 1xq6A1 ILE 172 HB -0.09 0.01 0.17 -0.04 1.89 1.93 1xq6A1 ILE 172 HG12 -0.21 0.04 -0.23 -0.04 1.49 1.04 1xq6A1 ILE 172 HG13 -0.12 0.01 -0.47 -0.04 1.21 0.58 1xq6A1 ILE 172 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.60 1xq6A1 ILE 172 HD13 0.10 0.00 -0.23 -0.04 0.88 0.71 1xq6A1 ARG 173 H -0.27 0.79 0.23 -0.55 8.46 8.65 1xq6A1 ARG 173 HA -0.08 -0.00 0.25 -0.75 4.34 3.76 1xq6A1 ARG 173 HB2 -0.10 -0.02 -0.01 -0.04 1.90 1.73 1xq6A1 ARG 173 HB3 -0.07 -0.04 -0.44 -0.04 1.80 1.21 1xq6A1 ARG 173 HG2 -0.09 0.06 -0.11 -0.04 1.67 1.49 1xq6A1 ARG 173 HG3 -0.12 -0.01 -0.34 -0.04 1.67 1.16 1xq6A1 ARG 173 HD2 -0.15 0.07 -0.24 -0.04 3.22 2.86 1xq6A1 ARG 173 HD3 -0.13 -0.17 -0.13 -0.04 3.22 2.76 1xq6A1 ALA 174 H -0.04 0.61 0.12 -0.55 8.40 8.55 1xq6A1 ALA 174 HA 0.00 0.06 0.47 -0.75 4.34 4.12 1xq6A1 ALA 174 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1xq6A1 GLY 175 H 0.02 0.64 0.22 -0.55 8.43 8.76 1xq6A1 GLY 175 HA2 0.01 -0.06 0.69 -0.51 4.01 4.15 1xq6A1 GLY 175 HA3 0.02 0.23 0.29 -0.51 4.01 4.04 1xq6A1 GLY 176 H 0.01 0.28 0.28 -0.55 8.43 8.47 1xq6A1 GLY 176 HA2 0.01 -0.01 0.33 -0.51 4.01 3.82 1xq6A1 GLY 176 HA3 0.01 0.02 0.38 -0.51 4.01 3.91 1xq6A1 LEU 177 H 0.00 0.05 0.21 -0.55 8.37 8.09 1xq6A1 LEU 177 HA 0.01 0.30 0.63 -0.75 4.35 4.54 1xq6A1 LEU 177 HB2 0.01 -0.04 0.16 -0.04 1.64 1.72 1xq6A1 LEU 177 HB3 0.01 -0.06 -0.10 -0.04 1.64 1.45 1xq6A1 LEU 177 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 1xq6A1 LEU 177 HD13 0.01 0.09 -0.06 -0.04 0.93 0.93 1xq6A1 LEU 177 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1xq6A1 LEU 178 H 0.02 0.41 0.40 -0.55 8.37 8.65 1xq6A1 LEU 178 HA 0.01 0.20 0.85 -0.75 4.35 4.65 1xq6A1 LEU 178 HB2 0.02 -0.11 -0.13 -0.04 1.64 1.38 1xq6A1 LEU 178 HB3 0.01 0.02 -0.13 -0.04 1.64 1.51 1xq6A1 LEU 178 HG 0.01 0.04 -0.33 -0.04 1.64 1.32 1xq6A1 LEU 178 HD13 0.01 -0.00 -0.28 -0.04 0.93 0.61 1xq6A1 LEU 178 HD23 0.01 0.05 -0.23 -0.04 0.89 0.68 1xq6A1 ASP 179 H 0.01 0.25 0.07 -0.55 8.40 8.18 1xq6A1 ASP 179 HA 0.01 0.11 0.85 -0.75 4.63 4.85 1xq6A1 ASP 179 HB2 0.01 0.03 0.21 -0.04 2.71 2.91 1xq6A1 ASP 179 HB3 0.01 0.05 0.19 -0.04 2.70 2.91 1xq6A1 LYS 180 H 0.02 0.28 -0.30 -0.55 8.42 7.86 1xq6A1 LYS 180 HA 0.01 0.24 0.81 -0.75 4.32 4.63 1xq6A1 LYS 180 HB2 0.01 0.01 -0.17 -0.04 1.87 1.68 1xq6A1 LYS 180 HB3 0.01 -0.01 0.05 -0.04 1.79 1.81 1xq6A1 LYS 180 HG2 0.01 0.09 -0.40 -0.04 1.46 1.12 1xq6A1 LYS 180 HG3 0.01 -0.08 -0.22 -0.04 1.46 1.12 1xq6A1 LYS 180 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1xq6A1 LYS 180 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1xq6A1 LYS 180 HE2 0.01 0.03 -0.01 -0.04 2.99 2.97 1xq6A1 LYS 180 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1xq6A1 GLU 181 H 0.01 0.14 0.11 -0.55 8.60 8.32 1xq6A1 GLU 181 HA 0.02 0.02 0.16 -0.75 4.29 3.74 1xq6A1 GLU 181 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1xq6A1 GLU 181 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 1xq6A1 GLU 181 HG2 0.02 0.19 -0.09 -0.04 2.34 2.41 1xq6A1 GLU 181 HG3 0.02 -0.06 0.07 -0.04 2.34 2.33 1xq6A1 GLY 182 H 0.03 0.13 0.15 -0.55 8.43 8.19 1xq6A1 GLY 182 HA2 0.03 0.07 0.74 -0.51 4.01 4.34 1xq6A1 GLY 182 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1xq6A1 GLY 183 H 0.05 0.10 0.12 -0.55 8.43 8.16 1xq6A1 GLY 183 HA2 0.07 0.08 0.29 -0.51 4.01 3.94 1xq6A1 GLY 183 HA3 0.05 0.14 0.28 -0.51 4.01 3.97 1xq6A1 VAL 184 H 0.03 -0.01 -0.18 -0.55 8.24 7.53 1xq6A1 VAL 184 HA 0.01 0.20 0.54 -0.75 4.13 4.13 1xq6A1 VAL 184 HB 0.02 0.11 -0.34 -0.04 2.12 1.87 1xq6A1 VAL 184 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1xq6A1 VAL 184 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 1xq6A1 ARG 185 H 0.01 0.10 -0.02 -0.55 8.46 7.99 1xq6A1 ARG 185 HA -0.00 0.23 0.82 -0.75 4.34 4.63 1xq6A1 ARG 185 HB2 0.01 -0.13 -0.09 -0.04 1.90 1.65 1xq6A1 ARG 185 HB3 0.00 0.37 0.02 -0.04 1.80 2.15 1xq6A1 ARG 185 HG2 0.01 0.05 -0.30 -0.04 1.67 1.38 1xq6A1 ARG 185 HG3 0.01 -0.16 -0.31 -0.04 1.67 1.16 1xq6A1 ARG 185 HD2 0.02 -0.09 -0.11 -0.04 3.22 3.00 1xq6A1 ARG 185 HD3 0.01 0.21 -0.25 -0.04 3.22 3.15 1xq6A1 GLU 186 H -0.02 0.18 -0.09 -0.55 8.60 8.13 1xq6A1 GLU 186 HA -0.06 0.06 0.71 -0.75 4.29 4.24 1xq6A1 GLU 186 HB2 -0.04 0.07 -0.06 -0.04 2.09 2.02 1xq6A1 GLU 186 HB3 -0.03 -0.10 0.04 -0.04 1.99 1.86 1xq6A1 GLU 186 HG2 -0.06 0.03 -0.28 -0.04 2.34 2.00 1xq6A1 GLU 186 HG3 -0.08 0.05 0.05 -0.04 2.34 2.32 1xq6A1 LEU 187 H -0.10 0.15 0.22 -0.55 8.37 8.10 1xq6A1 LEU 187 HA -0.01 0.19 0.84 -0.75 4.35 4.62 1xq6A1 LEU 187 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.52 1xq6A1 LEU 187 HB3 0.01 0.10 -0.01 -0.04 1.64 1.70 1xq6A1 LEU 187 HG -0.01 0.03 -0.02 -0.04 1.64 1.60 1xq6A1 LEU 187 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1xq6A1 LEU 187 HD23 0.04 -0.02 -0.14 -0.04 0.89 0.73 1xq6A1 LEU 188 H 0.01 0.77 0.16 -0.55 8.37 8.75 1xq6A1 LEU 188 HA -0.05 0.20 0.96 -0.75 4.35 4.71 1xq6A1 LEU 188 HB2 0.01 -0.08 -0.15 -0.04 1.64 1.37 1xq6A1 LEU 188 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.53 1xq6A1 LEU 188 HG -0.02 -0.07 -0.42 -0.04 1.64 1.09 1xq6A1 LEU 188 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.74 1xq6A1 LEU 188 HD23 -0.04 0.04 -0.18 -0.04 0.89 0.68 1xq6A1 VAL 189 H -0.05 0.21 0.18 -0.55 8.24 8.03 1xq6A1 VAL 189 HA 0.12 0.40 0.98 -0.75 4.13 4.88 1xq6A1 VAL 189 HB -0.14 0.00 0.10 -0.04 2.12 2.05 1xq6A1 VAL 189 HG13 -0.09 0.01 -0.10 -0.04 0.97 0.75 1xq6A1 VAL 189 HG23 -0.28 0.01 -0.17 -0.04 0.95 0.47 1xq6A1 GLY 190 H 0.16 0.50 0.33 -0.55 8.43 8.88 1xq6A1 GLY 190 HA2 0.04 0.27 0.87 -0.51 4.01 4.67 1xq6A1 GLY 190 HA3 0.05 -0.12 0.25 -0.51 4.01 3.68 1xq6A1 LYS 191 H 0.03 0.27 0.21 -0.55 8.42 8.37 1xq6A1 LYS 191 HA 0.04 0.14 0.89 -0.75 4.32 4.64 1xq6A1 LYS 191 HB2 0.05 0.11 0.03 -0.04 1.87 2.02 1xq6A1 LYS 191 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1xq6A1 LYS 191 HG2 0.02 0.00 -0.24 -0.04 1.46 1.20 1xq6A1 LYS 191 HG3 0.02 -0.01 0.07 -0.04 1.46 1.51 1xq6A1 LYS 191 HD2 0.04 0.00 0.06 -0.04 1.69 1.75 1xq6A1 LYS 191 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 1xq6A1 LYS 191 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1xq6A1 LYS 191 HE3 0.04 -0.04 0.03 -0.04 2.99 2.98 1xq6A1 ASP 192 H -0.01 0.25 0.11 -0.55 8.40 8.21 1xq6A1 ASP 192 HA -0.03 0.06 0.29 -0.75 4.63 4.20 1xq6A1 ASP 192 HB2 0.01 0.11 -0.22 -0.04 2.71 2.57 1xq6A1 ASP 192 HB3 -0.00 0.05 0.17 -0.04 2.70 2.88 1xq6A1 ASP 193 H -0.00 0.04 -0.25 -0.55 8.40 7.65 1xq6A1 ASP 193 HA 0.01 -0.04 0.23 -0.75 4.63 4.08 1xq6A1 ASP 193 HB2 0.01 0.37 -0.04 -0.04 2.71 3.01 1xq6A1 ASP 193 HB3 0.02 0.03 0.17 -0.04 2.70 2.88 1xq6A1 GLU 194 H 0.01 0.39 -0.33 -0.55 8.60 8.13 1xq6A1 GLU 194 HA 0.01 0.14 0.31 -0.75 4.29 3.99 1xq6A1 GLU 194 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1xq6A1 GLU 194 HB3 0.01 0.17 0.13 -0.04 1.99 2.26 1xq6A1 GLU 194 HG2 0.02 -0.22 0.12 -0.04 2.34 2.22 1xq6A1 GLU 194 HG3 0.01 0.04 -0.17 -0.04 2.34 2.19 1xq6A1 LEU 195 H 0.02 -0.01 -0.37 -0.55 8.37 7.46 1xq6A1 LEU 195 HA 0.01 0.13 0.36 -0.75 4.35 4.09 1xq6A1 LEU 195 HB2 0.02 -0.13 -0.11 -0.04 1.64 1.38 1xq6A1 LEU 195 HB3 0.02 0.06 -0.20 -0.04 1.64 1.48 1xq6A1 LEU 195 HG 0.02 0.24 -0.06 -0.04 1.64 1.80 1xq6A1 LEU 195 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 1xq6A1 LEU 195 HD23 0.04 -0.02 -0.31 -0.04 0.89 0.55 1xq6A1 LEU 196 H 0.02 0.37 -0.39 -0.55 8.37 7.82 1xq6A1 LEU 196 HA 0.02 0.06 0.50 -0.75 4.35 4.17 1xq6A1 LEU 196 HB2 0.02 0.18 0.10 -0.04 1.64 1.89 1xq6A1 LEU 196 HB3 0.02 0.01 0.08 -0.04 1.64 1.70 1xq6A1 LEU 196 HG 0.03 -0.12 0.03 -0.04 1.64 1.53 1xq6A1 LEU 196 HD13 0.06 -0.02 0.00 -0.04 0.93 0.94 1xq6A1 LEU 196 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1xq6A1 GLN 197 H 0.01 0.33 -0.40 -0.55 8.47 7.86 1xq6A1 GLN 197 HA 0.00 0.10 0.58 -0.75 4.36 4.28 1xq6A1 GLN 197 HB2 0.00 0.18 0.09 -0.04 2.15 2.38 1xq6A1 GLN 197 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 1xq6A1 GLN 197 HG2 0.00 -0.01 -0.00 -0.04 2.40 2.35 1xq6A1 GLN 197 HG3 0.00 -0.02 0.02 -0.04 2.39 2.36 1xq6A1 GLN 197 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1xq6A1 GLN 197 HE22 -0.00 -0.00 0.06 -0.04 7.69 7.71 1xq6A1 THR 198 H 0.01 0.37 -0.51 -0.55 8.28 7.60 1xq6A1 THR 198 HA 0.00 0.21 0.88 -0.75 4.39 4.72 1xq6A1 THR 198 HB 0.00 -0.06 0.10 -0.04 4.32 4.31 1xq6A1 THR 198 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 1xq6A1 ASP 199 H 0.00 0.16 0.09 -0.55 8.40 8.10 1xq6A1 ASP 199 HA 0.00 0.22 0.81 -0.75 4.63 4.91 1xq6A1 ASP 199 HB2 -0.00 -0.00 0.10 -0.04 2.71 2.77 1xq6A1 ASP 199 HB3 0.00 -0.00 0.21 -0.04 2.70 2.87 1xq6A1 THR 200 H 0.00 0.11 -0.43 -0.55 8.28 7.41 1xq6A1 THR 200 HA 0.00 0.29 0.91 -0.75 4.39 4.84 1xq6A1 THR 200 HB 0.00 -0.01 -0.09 -0.04 4.32 4.18 1xq6A1 THR 200 HG23 -0.00 -0.00 -0.15 -0.04 1.22 1.02 1xq6A1 LYS 201 H 0.01 0.20 -0.11 -0.55 8.42 7.97 1xq6A1 LYS 201 HA 0.02 0.10 0.70 -0.75 4.32 4.39 1xq6A1 LYS 201 HB2 0.02 -0.12 -0.07 -0.04 1.87 1.66 1xq6A1 LYS 201 HB3 0.01 0.23 -0.22 -0.04 1.79 1.78 1xq6A1 LYS 201 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 1xq6A1 LYS 201 HG3 0.02 -0.11 -0.13 -0.04 1.46 1.19 1xq6A1 LYS 201 HD2 0.01 -0.08 0.01 -0.04 1.69 1.60 1xq6A1 LYS 201 HD3 0.01 -0.06 0.06 -0.04 1.68 1.66 1xq6A1 LYS 201 HE2 0.01 0.10 0.09 -0.04 2.99 3.14 1xq6A1 LYS 201 HE3 0.01 -0.10 0.02 -0.04 2.99 2.87 1xq6A1 THR 202 H 0.01 0.17 0.07 -0.55 8.28 7.98 1xq6A1 THR 202 HA 0.02 0.20 0.78 -0.75 4.39 4.63 1xq6A1 THR 202 HB 0.01 0.09 -0.01 -0.04 4.32 4.37 1xq6A1 THR 202 HG23 0.01 -0.04 -0.13 -0.04 1.22 1.02 1xq6A1 VAL 203 H 0.02 0.59 0.10 -0.55 8.24 8.40 1xq6A1 VAL 203 HA 0.02 0.13 0.58 -0.75 4.13 4.11 1xq6A1 VAL 203 HB 0.03 0.04 -0.58 -0.04 2.12 1.57 1xq6A1 VAL 203 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1xq6A1 VAL 203 HG23 0.05 0.02 -0.19 -0.04 0.95 0.79 1xq6A1 PRO 204 HA 0.02 0.15 0.81 -0.51 4.44 4.91 1xq6A1 PRO 204 HB2 0.03 -0.30 -0.03 -0.04 2.28 1.94 1xq6A1 PRO 204 HB3 0.02 0.42 -0.05 -0.04 2.02 2.37 1xq6A1 PRO 204 HG2 0.02 0.09 -0.01 -0.04 2.03 2.09 1xq6A1 PRO 204 HG3 0.02 0.03 -0.10 -0.04 2.03 1.93 1xq6A1 PRO 204 HD2 0.03 0.09 0.12 -0.04 3.68 3.88 1xq6A1 PRO 204 HD3 0.02 0.19 -0.01 -0.04 3.65 3.81 1xq6A1 ARG 205 H 0.02 0.63 0.38 -0.55 8.46 8.94 1xq6A1 ARG 205 HA 0.02 0.07 0.33 -0.75 4.34 4.01 1xq6A1 ARG 205 HB2 0.02 0.05 0.17 -0.04 1.90 2.10 1xq6A1 ARG 205 HB3 0.02 0.04 -0.03 -0.04 1.80 1.79 1xq6A1 ARG 205 HG2 0.02 -0.00 0.01 -0.04 1.67 1.65 1xq6A1 ARG 205 HG3 0.02 0.05 -0.05 -0.04 1.67 1.64 1xq6A1 ARG 205 HD2 0.01 0.05 -0.11 -0.04 3.22 3.14 1xq6A1 ARG 205 HD3 0.02 -0.05 -0.30 -0.04 3.22 2.85 1xq6A1 ALA 206 H 0.03 0.17 -0.08 -0.55 8.40 7.97 1xq6A1 ALA 206 HA 0.03 0.12 0.52 -0.75 4.34 4.25 1xq6A1 ALA 206 HB3 0.03 0.04 0.06 -0.04 1.41 1.50 1xq6A1 ASP 207 H 0.04 0.23 -0.33 -0.55 8.40 7.80 1xq6A1 ASP 207 HA 0.07 0.04 0.51 -0.75 4.63 4.50 1xq6A1 ASP 207 HB2 0.05 0.17 0.08 -0.04 2.71 2.97 1xq6A1 ASP 207 HB3 0.08 0.05 -0.03 -0.04 2.70 2.76 1xq6A1 VAL 208 H 0.05 0.43 -0.15 -0.55 8.24 8.03 1xq6A1 VAL 208 HA 0.08 0.04 0.33 -0.75 4.13 3.82 1xq6A1 VAL 208 HB 0.03 0.08 0.13 -0.04 2.12 2.33 1xq6A1 VAL 208 HG13 0.03 0.00 -0.12 -0.04 0.97 0.84 1xq6A1 VAL 208 HG23 0.04 0.03 -0.10 -0.04 0.95 0.87 1xq6A1 ALA 209 H 0.03 0.56 -0.12 -0.55 8.40 8.33 1xq6A1 ALA 209 HA 0.01 0.00 0.29 -0.75 4.34 3.89 1xq6A1 ALA 209 HB3 0.02 0.06 -0.00 -0.04 1.41 1.45 1xq6A1 GLU 210 H 0.04 0.43 -0.20 -0.55 8.60 8.32 1xq6A1 GLU 210 HA -0.01 0.04 0.41 -0.75 4.29 3.97 1xq6A1 GLU 210 HB2 0.04 0.01 0.09 -0.04 2.09 2.19 1xq6A1 GLU 210 HB3 0.07 0.01 0.15 -0.04 1.99 2.18 1xq6A1 GLU 210 HG2 0.10 -0.01 -0.03 -0.04 2.34 2.35 1xq6A1 GLU 210 HG3 -0.19 -0.02 -0.18 -0.04 2.34 1.91 1xq6A1 VAL 211 H 0.09 0.66 -0.08 -0.55 8.24 8.35 1xq6A1 VAL 211 HA 0.08 -0.03 0.37 -0.75 4.13 3.80 1xq6A1 VAL 211 HB 0.18 0.10 0.07 -0.04 2.12 2.43 1xq6A1 VAL 211 HG13 0.46 -0.01 -0.17 -0.04 0.97 1.21 1xq6A1 VAL 211 HG23 0.23 0.02 -0.05 -0.04 0.95 1.10 1xq6A1 CYS 212 H 0.06 0.41 -0.43 -0.55 8.50 7.99 1xq6A1 CYS 212 HA 0.05 0.02 0.28 -0.75 4.58 4.17 1xq6A1 CYS 212 HB2 -0.01 0.26 0.14 -0.04 2.97 3.32 1xq6A1 CYS 212 HB3 -0.04 -0.03 -0.09 -0.04 2.97 2.76 1xq6A1 ILE 213 H -0.02 0.40 -0.09 -0.55 8.25 7.98 1xq6A1 ILE 213 HA -0.16 0.05 0.33 -0.75 4.18 3.64 1xq6A1 ILE 213 HB -0.02 0.09 0.15 -0.04 1.89 2.07 1xq6A1 ILE 213 HG12 -0.04 0.13 -0.03 -0.04 1.49 1.51 1xq6A1 ILE 213 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.01 1xq6A1 ILE 213 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.83 1xq6A1 ILE 213 HD13 -0.23 -0.00 -0.10 -0.04 0.88 0.51 1xq6A1 GLN 214 H -0.04 0.58 -0.08 -0.55 8.47 8.38 1xq6A1 GLN 214 HA 0.19 0.03 0.43 -0.75 4.36 4.27 1xq6A1 GLN 214 HB2 -0.11 0.08 0.03 -0.04 2.15 2.11 1xq6A1 GLN 214 HB3 0.07 -0.11 -0.05 -0.04 2.02 1.89 1xq6A1 GLN 214 HG2 -0.46 0.15 0.01 -0.04 2.40 2.06 1xq6A1 GLN 214 HG3 -2.46 -0.08 -0.09 -0.04 2.39 -0.29 1xq6A1 GLN 214 HE21 0.06 0.01 -0.04 -0.04 6.97 6.95 1xq6A1 GLN 214 HE22 -0.13 0.00 -0.06 -0.04 7.69 7.46 1xq6A1 ALA 215 H 0.20 0.59 -0.27 -0.55 8.40 8.37 1xq6A1 ALA 215 HA -0.39 -0.05 0.40 -0.75 4.34 3.54 1xq6A1 ALA 215 HB3 0.05 0.07 0.02 -0.04 1.41 1.51 1xq6A1 LEU 216 H 0.07 0.32 -0.57 -0.55 8.37 7.65 1xq6A1 LEU 216 HA 0.15 0.04 0.23 -0.75 4.35 4.02 1xq6A1 LEU 216 HB2 0.02 0.28 0.11 -0.04 1.64 2.00 1xq6A1 LEU 216 HB3 0.28 -0.01 -0.07 -0.04 1.64 1.80 1xq6A1 LEU 216 HG -0.02 -0.00 -0.06 -0.04 1.64 1.51 1xq6A1 LEU 216 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1xq6A1 LEU 216 HD23 -0.51 -0.02 -0.12 -0.04 0.89 0.20 1xq6A1 LEU 217 H 0.15 0.47 -0.48 -0.55 8.37 7.97 1xq6A1 LEU 217 HA -0.08 0.20 0.67 -0.75 4.35 4.39 1xq6A1 LEU 217 HB2 -0.17 -0.01 0.04 -0.04 1.64 1.46 1xq6A1 LEU 217 HB3 -0.39 -0.08 0.10 -0.04 1.64 1.23 1xq6A1 LEU 217 HG 0.23 0.12 -0.11 -0.04 1.64 1.84 1xq6A1 LEU 217 HD13 0.08 -0.05 -0.08 -0.04 0.93 0.84 1xq6A1 LEU 217 HD23 -0.15 0.02 -0.11 -0.04 0.89 0.61 1xq6A1 PHE 218 H 0.14 0.42 -0.14 -0.55 8.34 8.20 1xq6A1 PHE 218 HA 0.03 0.13 0.97 -0.75 4.62 4.99 1xq6A1 PHE 218 HB2 0.00 0.09 0.03 -0.04 3.15 3.23 1xq6A1 PHE 218 HB3 0.09 -0.13 -0.00 -0.04 3.06 2.97 1xq6A1 PHE 218 HD2 0.16 0.22 -0.04 -0.04 7.28 7.58 1xq6A1 PHE 218 HE2 0.13 -0.01 -0.02 -0.04 7.38 7.43 1xq6A1 PHE 218 HZ 0.15 -0.01 0.00 -0.04 7.32 7.42 1xq6A1 GLU 219 H 0.05 0.18 0.11 -0.55 8.60 8.39 1xq6A1 GLU 219 HA -0.06 0.15 0.44 -0.75 4.29 4.07 1xq6A1 GLU 219 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 1xq6A1 GLU 219 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1xq6A1 GLU 219 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1xq6A1 GLU 219 HG3 -0.04 0.04 0.04 -0.04 2.34 2.34 1xq6A1 GLU 220 H 0.12 -0.04 -0.34 -0.55 8.60 7.80 1xq6A1 GLU 220 HA 0.02 0.10 0.24 -0.75 4.29 3.89 1xq6A1 GLU 220 HB2 0.16 -0.11 -0.05 -0.04 2.09 2.06 1xq6A1 GLU 220 HB3 0.11 0.09 -0.26 -0.04 1.99 1.89 1xq6A1 GLU 220 HG2 0.07 0.06 -0.02 -0.04 2.34 2.41 1xq6A1 GLU 220 HG3 0.06 0.05 -0.01 -0.04 2.34 2.40 1xq6A1 ALA 221 H -0.13 0.38 -0.48 -0.55 8.40 7.63 1xq6A1 ALA 221 HA -0.33 0.02 0.40 -0.75 4.34 3.68 1xq6A1 ALA 221 HB3 -0.78 0.04 0.11 -0.04 1.41 0.74 1xq6A1 LYS 222 H -0.17 0.41 -0.24 -0.55 8.42 7.86 1xq6A1 LYS 222 HA -0.30 0.11 0.35 -0.75 4.32 3.72 1xq6A1 LYS 222 HB2 -0.19 0.07 0.11 -0.04 1.87 1.82 1xq6A1 LYS 222 HB3 -0.30 -0.11 0.07 -0.04 1.79 1.41 1xq6A1 LYS 222 HG2 -0.91 -0.00 -0.11 -0.04 1.46 0.39 1xq6A1 LYS 222 HG3 -0.27 0.03 0.08 -0.04 1.46 1.26 1xq6A1 LYS 222 HD2 -0.17 -0.07 0.03 -0.04 1.69 1.44 1xq6A1 LYS 222 HD3 -0.28 0.02 0.02 -0.04 1.68 1.40 1xq6A1 LYS 222 HE2 -0.33 0.02 -0.10 -0.04 2.99 2.54 1xq6A1 LYS 222 HE3 -0.16 0.02 -0.14 -0.04 2.99 2.66 1xq6A1 ASN 223 H -0.52 0.00 0.42 -0.55 8.53 7.89 1xq6A1 ASN 223 HA -1.70 -0.05 0.42 -0.75 4.76 2.67 1xq6A1 ASN 223 HB2 -0.17 0.18 0.18 -0.04 2.88 3.03 1xq6A1 ASN 223 HB3 -0.16 -0.06 0.26 -0.04 2.79 2.78 1xq6A1 ASN 223 HD21 -0.06 0.00 -0.02 -0.04 7.03 6.91 1xq6A1 ASN 223 HD22 -0.08 0.04 -0.08 -0.04 7.74 7.57 1xq6A1 LYS 224 H -0.34 0.41 0.09 -0.55 8.42 8.02 1xq6A1 LYS 224 HA 0.04 0.33 0.90 -0.75 4.32 4.85 1xq6A1 LYS 224 HB2 0.11 0.13 0.08 -0.04 1.87 2.14 1xq6A1 LYS 224 HB3 0.25 -0.17 -0.15 -0.04 1.79 1.68 1xq6A1 LYS 224 HG2 -0.06 0.16 -0.65 -0.04 1.46 0.87 1xq6A1 LYS 224 HG3 0.04 0.00 -0.04 -0.04 1.46 1.42 1xq6A1 LYS 224 HD2 0.05 -0.20 -0.31 -0.04 1.69 1.19 1xq6A1 LYS 224 HD3 -0.01 0.17 -0.43 -0.04 1.68 1.37 1xq6A1 LYS 224 HE2 0.01 -0.16 -0.02 -0.04 2.99 2.77 1xq6A1 LYS 224 HE3 -0.03 0.07 -0.06 -0.04 2.99 2.93 1xq6A1 ALA 225 H 0.18 0.60 0.10 -0.55 8.40 8.73 1xq6A1 ALA 225 HA 0.08 0.21 0.91 -0.75 4.34 4.78 1xq6A1 ALA 225 HB3 0.07 -0.04 -0.20 -0.04 1.41 1.20 1xq6A1 PHE 226 H -0.31 0.66 0.30 -0.55 8.34 8.44 1xq6A1 PHE 226 HA 0.01 0.02 0.70 -0.75 4.62 4.59 1xq6A1 PHE 226 HB2 0.04 0.01 0.21 -0.04 3.15 3.37 1xq6A1 PHE 226 HB3 0.06 0.08 -0.13 -0.04 3.06 3.03 1xq6A1 PHE 226 HD2 0.08 0.13 -0.31 -0.04 7.28 7.14 1xq6A1 PHE 226 HE2 0.16 0.02 -0.18 -0.04 7.38 7.33 1xq6A1 PHE 226 HZ 0.34 -0.01 -0.16 -0.04 7.32 7.44 1xq6A1 ASP 227 H 0.17 0.67 0.34 -0.55 8.40 9.03 1xq6A1 ASP 227 HA -0.03 0.24 0.91 -0.75 4.63 5.00 1xq6A1 ASP 227 HB2 0.07 -0.14 -0.08 -0.04 2.71 2.52 1xq6A1 ASP 227 HB3 0.03 0.07 -0.05 -0.04 2.70 2.71 1xq6A1 LEU 228 H 0.04 0.57 0.17 -0.55 8.37 8.61 1xq6A1 LEU 228 HA 0.17 0.39 1.00 -0.75 4.35 5.16 1xq6A1 LEU 228 HB2 0.24 0.04 -0.26 -0.04 1.64 1.62 1xq6A1 LEU 228 HB3 0.07 -0.11 -0.05 -0.04 1.64 1.52 1xq6A1 LEU 228 HG 0.09 -0.04 -0.28 -0.04 1.64 1.37 1xq6A1 LEU 228 HD13 0.16 0.05 -0.09 -0.04 0.93 1.01 1xq6A1 LEU 228 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.81 1xq6A1 GLY 229 H 0.06 0.54 0.17 -0.55 8.43 8.66 1xq6A1 GLY 229 HA2 0.03 0.15 0.53 -0.51 4.01 4.21 1xq6A1 GLY 229 HA3 0.03 0.14 0.36 -0.51 4.01 4.02 1xq6A1 SER 230 H 0.02 0.29 0.07 -0.55 8.46 8.29 1xq6A1 SER 230 HA 0.00 0.07 0.67 -0.75 4.49 4.48 1xq6A1 SER 230 HB2 0.01 0.09 0.01 -0.04 3.95 4.02 1xq6A1 SER 230 HB3 0.02 -0.05 -0.13 -0.04 3.93 3.73 1xq6A1 LYS 231 H -0.01 0.45 0.17 -0.55 8.42 8.48 1xq6A1 LYS 231 HA -0.00 0.17 0.89 -0.75 4.32 4.62 1xq6A1 LYS 231 HB2 -0.01 -0.09 0.07 -0.04 1.87 1.80 1xq6A1 LYS 231 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 1xq6A1 LYS 231 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 1xq6A1 LYS 231 HG3 -0.01 -0.04 -0.09 -0.04 1.46 1.27 1xq6A1 LYS 231 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1xq6A1 LYS 231 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 1xq6A1 LYS 231 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.85 1xq6A1 LYS 231 HE3 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1xq6A1 PRO 232 HA 0.00 0.01 0.30 -0.51 4.44 4.24 1xq6A1 PRO 232 HB2 0.00 0.14 -0.04 -0.04 2.28 2.34 1xq6A1 PRO 232 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1xq6A1 PRO 232 HG2 -0.00 0.02 0.05 -0.04 2.03 2.06 1xq6A1 PRO 232 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 1xq6A1 PRO 232 HD2 -0.00 0.05 0.22 -0.04 3.68 3.91 1xq6A1 PRO 232 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 1xq6A1 GLU 233 H 0.00 0.06 0.14 -0.55 8.60 8.26 1xq6A1 GLU 233 HA 0.00 0.23 0.51 -0.75 4.29 4.28 1xq6A1 GLU 233 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1xq6A1 GLU 233 HB3 0.01 -0.04 0.10 -0.04 1.99 2.01 1xq6A1 GLU 233 HG2 0.00 0.06 -0.13 -0.04 2.34 2.23 1xq6A1 GLU 233 HG3 0.01 0.10 0.09 -0.04 2.34 2.49 1xq6A1 GLY 234 H 0.00 0.26 0.20 -0.55 8.43 8.35 1xq6A1 GLY 234 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 1xq6A1 GLY 234 HA3 0.00 0.11 0.64 -0.51 4.01 4.25 1xq6A1 THR 235 H -0.00 0.29 -0.48 -0.55 8.28 7.54 1xq6A1 THR 235 HA -0.00 0.20 0.71 -0.75 4.39 4.54 1xq6A1 THR 235 HB -0.01 -0.04 0.04 -0.04 4.32 4.28 1xq6A1 THR 235 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.03 1xq6A1 SER 236 H -0.01 0.19 0.01 -0.55 8.46 8.10 1xq6A1 SER 236 HA -0.01 0.18 0.69 -0.75 4.49 4.59 1xq6A1 SER 236 HB2 -0.02 0.10 -0.26 -0.04 3.95 3.73 1xq6A1 SER 236 HB3 -0.02 -0.04 -0.11 -0.04 3.93 3.72 1xq6A1 THR 237 H -0.03 0.13 0.07 -0.55 8.28 7.91 1xq6A1 THR 237 HA -0.02 0.24 0.48 -0.75 4.39 4.34 1xq6A1 THR 237 HB -0.02 0.04 -0.03 -0.04 4.32 4.27 1xq6A1 THR 237 HG23 -0.03 -0.01 0.04 -0.04 1.22 1.18 1xq6A1 PRO 238 HA -0.03 -0.05 -0.55 -0.51 4.44 3.30 1xq6A1 PRO 238 HB2 -0.01 0.12 -0.06 -0.04 2.28 2.29 1xq6A1 PRO 238 HB3 0.00 -0.13 -0.29 -0.04 2.02 1.56 1xq6A1 PRO 238 HG2 -0.00 0.07 0.05 -0.04 2.03 2.10 1xq6A1 PRO 238 HG3 -0.01 0.13 -0.21 -0.04 2.03 1.90 1xq6A1 PRO 238 HD2 -0.02 0.09 0.09 -0.04 3.68 3.81 1xq6A1 PRO 238 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 1xq6A1 THR 239 H -0.08 0.30 0.19 -0.55 8.28 8.14 1xq6A1 THR 239 HA -0.20 -0.01 0.43 -0.75 4.39 3.86 1xq6A1 THR 239 HB -0.22 0.02 0.15 -0.04 4.32 4.23 1xq6A1 THR 239 HG23 -0.81 0.00 -0.19 -0.04 1.22 0.19 1xq6A1 LYS 240 H -0.23 -0.06 0.20 -0.55 8.42 7.77 1xq6A1 LYS 240 HA -0.05 0.22 0.70 -0.75 4.32 4.44 1xq6A1 LYS 240 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.78 1xq6A1 LYS 240 HB3 0.03 -0.00 0.08 -0.04 1.79 1.85 1xq6A1 LYS 240 HG2 -0.04 0.17 -0.29 -0.04 1.46 1.26 1xq6A1 LYS 240 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.33 1xq6A1 LYS 240 HD2 0.06 -0.07 0.03 -0.04 1.69 1.67 1xq6A1 LYS 240 HD3 0.03 0.44 -0.06 -0.04 1.68 2.05 1xq6A1 LYS 240 HE2 0.00 0.03 -0.14 -0.04 2.99 2.85 1xq6A1 LYS 240 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 1xq6A1 ASP 241 H -0.25 0.04 0.13 -0.55 8.40 7.76 1xq6A1 ASP 241 HA -0.07 0.16 0.62 -0.75 4.63 4.59 1xq6A1 ASP 241 HB2 -0.09 0.08 0.11 -0.04 2.71 2.78 1xq6A1 ASP 241 HB3 -0.17 0.01 0.23 -0.04 2.70 2.73 1xq6A1 PHE 242 H 0.02 0.38 0.12 -0.55 8.34 8.30 1xq6A1 PHE 242 HA -0.44 0.08 0.55 -0.75 4.62 4.05 1xq6A1 PHE 242 HB2 -0.34 0.07 0.03 -0.04 3.15 2.87 1xq6A1 PHE 242 HB3 -0.37 0.06 -0.06 -0.04 3.06 2.65 1xq6A1 PHE 242 HD2 -0.25 0.08 -0.08 -0.04 7.28 6.99 1xq6A1 PHE 242 HE2 -0.03 0.03 -0.12 -0.04 7.38 7.22 1xq6A1 PHE 242 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 1xq6A1 LYS 243 H -0.42 0.10 -0.10 -0.55 8.42 7.45 1xq6A1 LYS 243 HA -0.33 0.12 0.37 -0.75 4.32 3.73 1xq6A1 LYS 243 HB2 0.01 0.05 0.09 -0.04 1.87 1.98 1xq6A1 LYS 243 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1xq6A1 LYS 243 HG2 0.04 0.03 -0.13 -0.04 1.46 1.36 1xq6A1 LYS 243 HG3 0.20 0.01 0.03 -0.04 1.46 1.66 1xq6A1 LYS 243 HD2 0.18 0.02 0.01 -0.04 1.69 1.85 1xq6A1 LYS 243 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.64 1xq6A1 LYS 243 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1xq6A1 LYS 243 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1xq6A1 ALA 244 H -0.16 0.02 -0.29 -0.55 8.40 7.42 1xq6A1 ALA 244 HA -0.08 0.12 0.43 -0.75 4.34 4.05 1xq6A1 ALA 244 HB3 -0.13 0.04 0.05 -0.04 1.41 1.32 1xq6A1 LEU 245 H -0.31 0.34 -0.13 -0.55 8.37 7.72 1xq6A1 LEU 245 HA -0.27 0.01 0.35 -0.75 4.35 3.69 1xq6A1 LEU 245 HB2 -0.50 0.01 0.11 -0.04 1.64 1.22 1xq6A1 LEU 245 HB3 -0.69 0.10 0.08 -0.04 1.64 1.08 1xq6A1 LEU 245 HG -0.48 0.03 -0.14 -0.04 1.64 1.02 1xq6A1 LEU 245 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.59 1xq6A1 LEU 245 HD23 -0.39 -0.01 -0.14 -0.04 0.89 0.32 1xq6A1 PHE 246 H -0.21 0.51 -0.32 -0.55 8.34 7.77 1xq6A1 PHE 246 HA -0.23 0.05 0.35 -0.75 4.62 4.03 1xq6A1 PHE 246 HB2 -0.11 0.01 -0.04 -0.04 3.15 2.96 1xq6A1 PHE 246 HB3 -0.05 0.12 -0.34 -0.04 3.06 2.76 1xq6A1 PHE 246 HD2 -0.24 0.00 -0.17 -0.04 7.28 6.84 1xq6A1 PHE 246 HE2 0.14 -0.04 -0.25 -0.04 7.38 7.19 1xq6A1 PHE 246 HZ 0.14 0.09 -0.10 -0.04 7.32 7.41 1xq6A1 SER 247 H -0.02 0.34 -0.27 -0.55 8.46 7.97 1xq6A1 SER 247 HA 0.02 0.17 0.69 -0.75 4.49 4.62 1xq6A1 SER 247 HB2 -0.03 0.00 0.12 -0.04 3.95 4.00 1xq6A1 SER 247 HB3 -0.01 -0.08 0.12 -0.04 3.93 3.92 1xq6A1 GLN 248 H -0.08 0.33 -0.50 -0.55 8.47 7.66 1xq6A1 GLN 248 HA -0.04 0.03 0.60 -0.75 4.36 4.19 1xq6A1 GLN 248 HB2 -0.12 0.15 0.03 -0.04 2.15 2.17 1xq6A1 GLN 248 HB3 -0.07 -0.13 0.07 -0.04 2.02 1.85 1xq6A1 GLN 248 HG2 -0.08 -0.07 -0.01 -0.04 2.40 2.21 1xq6A1 GLN 248 HG3 -0.12 0.22 0.03 -0.04 2.39 2.48 1xq6A1 GLN 248 HE21 -0.13 -0.05 0.02 -0.04 6.97 6.77 1xq6A1 GLN 248 HE22 -0.15 -0.03 -0.11 -0.04 7.69 7.36 1xq6A1 VAL 249 H -0.03 0.44 -0.44 -0.55 8.24 7.66 1xq6A1 VAL 249 HA 0.01 -0.05 0.59 -0.75 4.13 3.92 1xq6A1 VAL 249 HB 0.03 0.27 0.07 -0.04 2.12 2.45 1xq6A1 VAL 249 HG13 0.18 -0.03 -0.13 -0.04 0.97 0.94 1xq6A1 VAL 249 HG23 -0.30 -0.02 -0.04 -0.04 0.95 0.56 1xq6A1 THR 250 H 0.04 -0.13 0.24 -0.55 8.28 7.88 1xq6A1 THR 250 HA 0.03 0.31 0.86 -0.75 4.39 4.84 1xq6A1 THR 250 HB 0.03 -0.10 0.05 -0.04 4.32 4.25 1xq6A1 THR 250 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1xq6A1 SER 251 H 0.07 -0.11 0.21 -0.55 8.46 8.08 1xq6A1 SER 251 HA 0.08 -0.00 0.47 -0.75 4.49 4.28 1xq6A1 SER 251 HB2 0.10 0.24 0.29 -0.04 3.95 4.54 1xq6A1 SER 251 HB3 0.08 -0.23 0.09 -0.04 3.93 3.84 1xq6A1 ARG 252 H 0.13 0.06 0.26 -0.55 8.46 8.35 1xq6A1 ARG 252 HA 0.18 0.45 0.76 -0.75 4.34 4.98 1xq6A1 ARG 252 HB2 0.15 -0.14 0.16 -0.04 1.90 2.03 1xq6A1 ARG 252 HB3 0.25 -0.00 0.05 -0.04 1.80 2.05 1xq6A1 ARG 252 HG2 0.09 -0.10 0.09 -0.04 1.67 1.71 1xq6A1 ARG 252 HG3 0.14 0.03 0.13 -0.04 1.67 1.92 1xq6A1 ARG 252 HD2 0.07 0.00 -0.19 -0.04 3.22 3.06 1xq6A1 ARG 252 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 1xq6A1 PHE 253 H 0.19 -0.08 -0.13 -0.55 8.34 7.76 1xq6A1 PHE 253 HA 0.10 0.16 0.21 -0.75 4.62 4.33 1xq6A1 PHE 253 HB2 0.05 0.26 -0.27 -0.04 3.15 3.15 1xq6A1 PHE 253 HB3 0.04 -0.04 -0.08 -0.04 3.06 2.94 1xq6A1 PHE 253 HD2 -0.00 0.07 -0.03 -0.04 7.28 7.28 1xq6A1 PHE 253 HE2 -0.03 -0.05 -0.25 -0.04 7.38 7.01 1xq6A1 PHE 253 HZ -0.04 0.03 -0.02 -0.04 7.32 7.25