============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 3 1.000 -55.713 2.428 4.170 -99.200 -91.000 PHE 6 1.000 -56.225 16.944 4.817 -99.200 -91.000 PHE 15 1.000 -61.821 21.929 -0.487 -99.200 -91.000 HIS 36 0.900 -42.448 2.844 8.441 -99.200 -91.000 TYR 37 0.840 -41.576 9.116 10.225 -99.200 -91.000 TYR 42 0.840 -47.208 27.890 -1.276 -99.200 -91.000 PHE 59 1.000 -55.209 13.735 -5.387 -99.200 -91.000 HIS 74 0.900 -42.801 -10.438 -10.673 -99.200 -91.000 PHE 77 1.000 -38.858 -0.757 -5.930 -99.200 -91.000 TYR 88 0.840 -41.300 10.431 -11.174 -99.200 -91.000 HIS 94 0.900 -50.953 6.984 -8.627 -99.200 -91.000 PHE 95 1.000 -56.841 8.742 -4.290 -99.200 -91.000 TYR 98 0.840 -50.104 15.257 3.345 -99.200 -91.000 TYR 101 0.840 -51.533 0.029 4.995 -99.200 -91.000 HIS 105 0.900 -48.239 3.957 -12.332 -99.200 -91.000 TRP 108 1.040 -44.324 7.419 -10.710 -99.200 -91.000 TRP6 108 1.020 -46.622 7.346 -10.183 -99.200 -91.000 PHE 128 1.000 -34.859 15.068 -6.272 -99.200 -91.000 HIS 135 0.900 -25.645 17.050 -9.241 -99.200 -91.000 HIS 140 0.900 -23.466 27.531 -15.492 -99.200 -91.000 TYR 170 0.840 -20.454 26.080 -1.890 -99.200 -91.000 HIS 182 0.900 -32.060 38.888 10.926 -99.200 -91.000 TYR 184 0.840 -34.447 28.391 11.388 -99.200 -91.000 TRP 203 1.040 -24.818 37.528 -2.712 -99.200 -91.000 TRP6 203 1.020 -26.411 39.194 -3.218 -99.200 -91.000 TYR 223 0.840 -18.013 38.043 -16.952 -99.200 -91.000 HIS 243 0.900 -28.388 44.843 -20.998 -99.200 -91.000 PHE 245 1.000 -30.722 36.276 -15.858 -99.200 -91.000 TYR 259 0.840 -43.785 15.977 -14.745 -99.200 -91.000 TRP 268 1.040 -33.920 10.945 -3.345 -99.200 -91.000 TRP6 268 1.020 -34.538 11.787 -1.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xa0A1 SER 2 HA 0.09 -0.03 0.10 -0.75 4.49 3.89 1xa0A1 SER 2 HB2 0.03 -0.01 0.11 -0.04 3.95 4.05 1xa0A1 SER 2 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 1xa0A1 ALA 3 H 0.15 0.30 0.07 -0.55 8.40 8.37 1xa0A1 ALA 3 HA -0.04 0.22 0.92 -0.75 4.34 4.69 1xa0A1 ALA 3 HB3 0.01 -0.02 0.01 -0.04 1.41 1.38 1xa0A1 PHE 4 H -0.47 0.58 0.29 -0.55 8.34 8.19 1xa0A1 PHE 4 HA 0.05 0.16 0.91 -0.75 4.62 4.99 1xa0A1 PHE 4 HB2 0.07 -0.08 0.15 -0.04 3.15 3.25 1xa0A1 PHE 4 HB3 0.18 0.07 -0.11 -0.04 3.06 3.16 1xa0A1 PHE 4 HD2 0.10 -0.04 -0.24 -0.04 7.28 7.07 1xa0A1 PHE 4 HE2 0.07 0.06 -0.09 -0.04 7.38 7.37 1xa0A1 PHE 4 HZ 0.10 0.07 -0.14 -0.04 7.32 7.30 1xa0A1 GLN 5 H 0.20 0.11 0.20 -0.55 8.47 8.43 1xa0A1 GLN 5 HA -0.01 0.27 0.95 -0.75 4.36 4.82 1xa0A1 GLN 5 HB2 0.05 -0.07 -0.03 -0.04 2.15 2.06 1xa0A1 GLN 5 HB3 0.03 0.04 -0.04 -0.04 2.02 2.00 1xa0A1 GLN 5 HG2 0.02 0.04 -0.12 -0.04 2.40 2.30 1xa0A1 GLN 5 HG3 0.07 -0.05 0.05 -0.04 2.39 2.42 1xa0A1 GLN 5 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1xa0A1 GLN 5 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 1xa0A1 ALA 6 H 0.01 0.68 0.39 -0.55 8.40 8.93 1xa0A1 ALA 6 HA 0.11 0.08 0.64 -0.75 4.34 4.41 1xa0A1 ALA 6 HB3 0.04 0.03 -0.02 -0.04 1.41 1.42 1xa0A1 PHE 7 H 0.22 0.50 0.24 -0.55 8.34 8.74 1xa0A1 PHE 7 HA -0.03 0.04 0.61 -0.75 4.62 4.48 1xa0A1 PHE 7 HB2 -0.06 -0.07 0.07 -0.04 3.15 3.06 1xa0A1 PHE 7 HB3 0.09 0.02 0.18 -0.04 3.06 3.30 1xa0A1 PHE 7 HD2 0.05 -0.06 -0.19 -0.04 7.28 7.04 1xa0A1 PHE 7 HE2 0.03 0.03 -0.17 -0.04 7.38 7.23 1xa0A1 PHE 7 HZ 0.03 0.08 -0.11 -0.04 7.32 7.29 1xa0A1 VAL 8 H -0.46 0.59 0.38 -0.55 8.24 8.20 1xa0A1 VAL 8 HA -0.27 0.36 1.13 -0.75 4.13 4.60 1xa0A1 VAL 8 HB -0.23 -0.06 0.08 -0.04 2.12 1.86 1xa0A1 VAL 8 HG13 -0.18 0.00 -0.12 -0.04 0.97 0.63 1xa0A1 VAL 8 HG23 -0.16 0.03 -0.23 -0.04 0.95 0.55 1xa0A1 VAL 9 H -0.19 0.60 0.38 -0.55 8.24 8.48 1xa0A1 VAL 9 HA -0.41 0.26 1.12 -0.75 4.13 4.34 1xa0A1 VAL 9 HB -0.08 0.04 0.04 -0.04 2.12 2.08 1xa0A1 VAL 9 HG13 0.02 0.03 0.02 -0.04 0.97 1.00 1xa0A1 VAL 9 HG23 0.11 0.03 0.05 -0.04 0.95 1.10 1xa0A1 ASN 10 H -0.59 0.67 0.37 -0.55 8.53 8.44 1xa0A1 ASN 10 HA -0.13 0.20 0.83 -0.75 4.76 4.92 1xa0A1 ASN 10 HB2 -0.19 0.00 -0.19 -0.04 2.88 2.46 1xa0A1 ASN 10 HB3 -0.19 -0.10 -0.05 -0.04 2.79 2.41 1xa0A1 ASN 10 HD21 -0.04 0.02 -0.05 -0.04 7.03 6.92 1xa0A1 ASN 10 HD22 -0.07 -0.06 -0.10 -0.04 7.74 7.46 1xa0A1 LYS 11 H -0.04 0.19 -0.02 -0.55 8.42 7.99 1xa0A1 LYS 11 HA 0.03 0.32 0.87 -0.75 4.32 4.78 1xa0A1 LYS 11 HB2 0.12 -0.00 -0.29 -0.04 1.87 1.66 1xa0A1 LYS 11 HB3 0.07 -0.03 0.12 -0.04 1.79 1.91 1xa0A1 LYS 11 HG2 0.18 0.09 0.09 -0.04 1.46 1.78 1xa0A1 LYS 11 HG3 0.46 -0.01 0.02 -0.04 1.46 1.89 1xa0A1 LYS 11 HD2 0.09 0.00 -0.03 -0.04 1.69 1.70 1xa0A1 LYS 11 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 1xa0A1 LYS 11 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 1xa0A1 LYS 11 HE3 0.09 -0.04 -0.02 -0.04 2.99 2.98 1xa0A1 THR 12 H 0.00 0.20 0.03 -0.55 8.28 7.97 1xa0A1 THR 12 HA 0.01 0.18 0.75 -0.75 4.39 4.58 1xa0A1 THR 12 HB 0.00 -0.19 0.18 -0.04 4.32 4.27 1xa0A1 THR 12 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 1xa0A1 GLU 13 H 0.01 0.11 0.08 -0.55 8.60 8.26 1xa0A1 GLU 13 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1xa0A1 GLU 13 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1xa0A1 GLU 13 HB3 0.01 -0.01 0.16 -0.04 1.99 2.11 1xa0A1 GLU 13 HG2 0.01 0.02 -0.10 -0.04 2.34 2.22 1xa0A1 GLU 13 HG3 0.01 0.01 -0.07 -0.04 2.34 2.25 1xa0A1 THR 14 H 0.02 0.13 0.24 -0.55 8.28 8.12 1xa0A1 THR 14 HA 0.03 0.02 0.34 -0.75 4.39 4.03 1xa0A1 THR 14 HB 0.02 0.01 0.22 -0.04 4.32 4.53 1xa0A1 THR 14 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 1xa0A1 GLU 15 H 0.06 0.36 -0.17 -0.55 8.60 8.30 1xa0A1 GLU 15 HA 0.06 0.08 0.56 -0.75 4.29 4.23 1xa0A1 GLU 15 HB2 0.02 0.22 -0.28 -0.04 2.09 2.00 1xa0A1 GLU 15 HB3 0.02 -0.17 -0.23 -0.04 1.99 1.56 1xa0A1 GLU 15 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.10 1xa0A1 GLU 15 HG3 0.01 -0.00 -0.21 -0.04 2.34 2.09 1xa0A1 PHE 16 H 0.14 0.21 0.11 -0.55 8.34 8.24 1xa0A1 PHE 16 HA -0.02 0.31 1.09 -0.75 4.62 5.25 1xa0A1 PHE 16 HB2 -0.01 -0.05 -0.10 -0.04 3.15 2.95 1xa0A1 PHE 16 HB3 -0.00 -0.05 0.11 -0.04 3.06 3.07 1xa0A1 PHE 16 HD2 -0.00 -0.07 -0.08 -0.04 7.28 7.09 1xa0A1 PHE 16 HE2 0.01 0.09 -0.11 -0.04 7.38 7.32 1xa0A1 PHE 16 HZ 0.02 0.07 -0.43 -0.04 7.32 6.93 1xa0A1 THR 17 H -0.55 0.41 0.23 -0.55 8.28 7.82 1xa0A1 THR 17 HA -0.15 0.17 0.98 -0.75 4.39 4.63 1xa0A1 THR 17 HB -0.26 -0.01 0.01 -0.04 4.32 4.03 1xa0A1 THR 17 HG23 -0.12 0.00 -0.01 -0.04 1.22 1.05 1xa0A1 ALA 18 H -0.13 0.16 0.06 -0.55 8.40 7.95 1xa0A1 ALA 18 HA -0.46 0.31 0.80 -0.75 4.34 4.23 1xa0A1 ALA 18 HB3 0.16 0.02 0.10 -0.04 1.41 1.64 1xa0A1 GLY 19 H -0.50 0.56 0.27 -0.55 8.43 8.22 1xa0A1 GLY 19 HA2 0.16 0.09 0.68 -0.51 4.01 4.42 1xa0A1 GLY 19 HA3 -0.05 0.03 0.33 -0.51 4.01 3.81 1xa0A1 VAL 20 H 0.11 0.13 0.19 -0.55 8.24 8.11 1xa0A1 VAL 20 HA 0.07 0.19 0.67 -0.75 4.13 4.29 1xa0A1 VAL 20 HB 0.05 -0.02 0.16 -0.04 2.12 2.26 1xa0A1 VAL 20 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1xa0A1 VAL 20 HG23 0.15 -0.01 -0.05 -0.04 0.95 0.99 1xa0A1 GLN 21 H -0.04 0.69 0.44 -0.55 8.47 9.00 1xa0A1 GLN 21 HA -0.04 0.10 0.69 -0.75 4.36 4.37 1xa0A1 GLN 21 HB2 -0.06 -0.03 0.13 -0.04 2.15 2.14 1xa0A1 GLN 21 HB3 -0.08 -0.01 -0.20 -0.04 2.02 1.69 1xa0A1 GLN 21 HG2 -0.11 0.05 -0.03 -0.04 2.40 2.27 1xa0A1 GLN 21 HG3 -0.09 0.15 -0.34 -0.04 2.39 2.07 1xa0A1 GLN 21 HE21 -0.09 -0.05 -0.06 -0.04 6.97 6.74 1xa0A1 GLN 21 HE22 -0.08 0.09 -0.06 -0.04 7.69 7.60 1xa0A1 THR 22 H -0.05 0.12 0.14 -0.55 8.28 7.95 1xa0A1 THR 22 HA -0.08 0.17 0.89 -0.75 4.39 4.62 1xa0A1 THR 22 HB -0.03 -0.06 -0.05 -0.04 4.32 4.14 1xa0A1 THR 22 HG23 -0.04 -0.01 0.06 -0.04 1.22 1.19 1xa0A1 ILE 23 H -0.28 0.70 0.42 -0.55 8.25 8.53 1xa0A1 ILE 23 HA -0.15 0.13 0.75 -0.75 4.18 4.16 1xa0A1 ILE 23 HB -0.15 -0.04 0.09 -0.04 1.89 1.74 1xa0A1 ILE 23 HG12 -0.15 -0.01 -0.12 -0.04 1.49 1.18 1xa0A1 ILE 23 HG13 -0.53 0.05 -0.06 -0.04 1.21 0.63 1xa0A1 ILE 23 HG23 -0.10 0.00 -0.22 -0.04 0.93 0.57 1xa0A1 ILE 23 HD13 -0.08 0.03 -0.15 -0.04 0.88 0.63 1xa0A1 SER 24 H -0.16 0.12 0.06 -0.55 8.46 7.94 1xa0A1 SER 24 HA -0.28 0.35 1.03 -0.75 4.49 4.84 1xa0A1 SER 24 HB2 -0.04 0.07 0.08 -0.04 3.95 4.01 1xa0A1 SER 24 HB3 -0.05 0.15 0.10 -0.04 3.93 4.08 1xa0A1 ASP 26 HA -0.01 0.03 0.30 -0.75 4.63 4.19 1xa0A1 ASP 26 HB2 -0.02 -0.03 -0.10 -0.04 2.71 2.52 1xa0A1 ASP 26 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 1xa0A1 ASP 27 H -0.00 0.37 -1.07 -0.55 8.40 7.15 1xa0A1 ASP 27 HA -0.01 0.06 0.51 -0.75 4.63 4.44 1xa0A1 ASP 27 HB2 0.04 0.12 0.05 -0.04 2.71 2.88 1xa0A1 ASP 27 HB3 0.09 -0.03 0.07 -0.04 2.70 2.79 1xa0A1 LEU 28 H 0.03 0.12 -0.03 -0.55 8.37 7.94 1xa0A1 LEU 28 HA -0.08 0.07 0.55 -0.75 4.35 4.13 1xa0A1 LEU 28 HB2 0.05 -0.02 -0.05 -0.04 1.64 1.58 1xa0A1 LEU 28 HB3 0.04 0.02 -0.08 -0.04 1.64 1.58 1xa0A1 LEU 28 HG 0.29 0.03 -0.13 -0.04 1.64 1.79 1xa0A1 LEU 28 HD13 0.20 -0.01 -0.29 -0.04 0.93 0.79 1xa0A1 LEU 28 HD23 0.31 -0.03 -0.14 -0.04 0.89 0.99 1xa0A1 PRO 29 HA -0.23 0.09 0.34 -0.51 4.44 4.13 1xa0A1 PRO 29 HB2 -0.35 0.03 0.07 -0.04 2.28 1.99 1xa0A1 PRO 29 HB3 -0.54 0.04 0.15 -0.04 2.02 1.63 1xa0A1 PRO 29 HG2 -0.49 0.19 0.02 -0.04 2.03 1.71 1xa0A1 PRO 29 HG3 -0.78 -0.18 0.17 -0.04 2.03 1.20 1xa0A1 PRO 29 HD2 -0.20 0.03 0.22 -0.04 3.68 3.69 1xa0A1 PRO 29 HD3 -1.12 0.19 0.29 -0.04 3.65 2.96 1xa0A1 GLU 30 H -0.08 0.06 0.12 -0.55 8.60 8.14 1xa0A1 GLU 30 HA -0.02 0.05 0.38 -0.75 4.29 3.94 1xa0A1 GLU 30 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1xa0A1 GLU 30 HB3 0.04 -0.04 0.10 -0.04 1.99 2.06 1xa0A1 GLU 30 HG2 0.05 -0.04 -0.06 -0.04 2.34 2.25 1xa0A1 GLU 30 HG3 0.05 0.00 -0.28 -0.04 2.34 2.08 1xa0A1 GLY 31 H -0.01 0.28 0.19 -0.55 8.43 8.35 1xa0A1 GLY 31 HA2 -0.05 0.01 0.30 -0.51 4.01 3.76 1xa0A1 GLY 31 HA3 -0.03 0.08 0.08 -0.51 4.01 3.63 1xa0A1 ASP 32 H -0.03 0.36 0.25 -0.55 8.40 8.44 1xa0A1 ASP 32 HA -0.03 0.25 0.86 -0.75 4.63 4.96 1xa0A1 ASP 32 HB2 -0.04 -0.04 0.16 -0.04 2.71 2.75 1xa0A1 ASP 32 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.68 1xa0A1 VAL 33 H -0.04 0.36 0.11 -0.55 8.24 8.12 1xa0A1 VAL 33 HA -0.03 0.14 0.86 -0.75 4.13 4.34 1xa0A1 VAL 33 HB -0.08 -0.03 -0.11 -0.04 2.12 1.86 1xa0A1 VAL 33 HG13 -0.15 0.02 -0.22 -0.04 0.97 0.57 1xa0A1 VAL 33 HG23 0.02 -0.04 -0.19 -0.04 0.95 0.70 1xa0A1 LEU 34 H -0.04 0.86 0.30 -0.55 8.37 8.94 1xa0A1 LEU 34 HA -0.01 0.26 1.00 -0.75 4.35 4.85 1xa0A1 LEU 34 HB2 -0.04 0.02 -0.05 -0.04 1.64 1.53 1xa0A1 LEU 34 HB3 -0.04 -0.17 0.20 -0.04 1.64 1.59 1xa0A1 LEU 34 HG -0.03 -0.02 -0.25 -0.04 1.64 1.30 1xa0A1 LEU 34 HD13 -0.03 0.06 -0.12 -0.04 0.93 0.81 1xa0A1 LEU 34 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1xa0A1 VAL 35 H 0.02 0.79 0.31 -0.55 8.24 8.81 1xa0A1 VAL 35 HA -0.02 0.15 0.97 -0.75 4.13 4.48 1xa0A1 VAL 35 HB -0.01 0.02 -0.07 -0.04 2.12 2.01 1xa0A1 VAL 35 HG13 -0.07 -0.01 -0.54 -0.04 0.97 0.31 1xa0A1 VAL 35 HG23 -0.10 -0.00 -0.42 -0.04 0.95 0.39 1xa0A1 ARG 36 H 0.01 0.68 0.29 -0.55 8.46 8.88 1xa0A1 ARG 36 HA -0.18 0.21 0.95 -0.75 4.34 4.57 1xa0A1 ARG 36 HB2 0.16 -0.04 0.11 -0.04 1.90 2.08 1xa0A1 ARG 36 HB3 0.03 -0.06 0.24 -0.04 1.80 1.97 1xa0A1 ARG 36 HG2 -0.08 0.05 -0.26 -0.04 1.67 1.35 1xa0A1 ARG 36 HG3 -0.53 0.08 0.04 -0.04 1.67 1.23 1xa0A1 ARG 36 HD2 0.08 -0.06 0.00 -0.04 3.22 3.20 1xa0A1 ARG 36 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.09 1xa0A1 VAL 37 H -0.19 0.48 0.10 -0.55 8.24 8.08 1xa0A1 VAL 37 HA -0.03 -0.05 0.38 -0.75 4.13 3.68 1xa0A1 VAL 37 HB -0.06 0.13 0.14 -0.04 2.12 2.28 1xa0A1 VAL 37 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 1xa0A1 VAL 37 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.64 1xa0A1 HIS 38 H 0.07 0.52 0.68 -0.55 8.41 9.13 1xa0A1 HIS 38 HA -0.27 0.13 0.82 -0.75 4.63 4.56 1xa0A1 HIS 38 HB2 -0.00 0.08 0.17 -0.04 3.26 3.46 1xa0A1 HIS 38 HB3 -0.18 -0.09 0.02 -0.04 3.20 2.91 1xa0A1 HIS 38 HD2 -0.13 0.13 -0.22 -0.04 6.97 6.70 1xa0A1 HIS 38 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 1xa0A1 TYR 39 H 0.12 0.49 0.38 -0.55 8.29 8.72 1xa0A1 TYR 39 HA 0.04 0.32 0.95 -0.75 4.56 5.12 1xa0A1 TYR 39 HB2 0.04 -0.01 -0.11 -0.04 3.06 2.94 1xa0A1 TYR 39 HB3 0.04 0.08 0.01 -0.04 2.98 3.07 1xa0A1 TYR 39 HD2 0.05 -0.04 -0.36 -0.04 7.15 6.76 1xa0A1 TYR 39 HE2 0.03 -0.06 -0.06 -0.04 6.85 6.72 1xa0A1 SER 40 H 0.21 0.47 0.34 -0.55 8.46 8.93 1xa0A1 SER 40 HA 0.12 0.08 0.35 -0.75 4.49 4.29 1xa0A1 SER 40 HB2 0.16 0.23 -0.03 -0.04 3.95 4.26 1xa0A1 SER 40 HB3 0.29 -0.09 0.01 -0.04 3.93 4.10 1xa0A1 SER 41 H 0.16 0.15 0.17 -0.55 8.46 8.39 1xa0A1 SER 41 HA 0.11 0.19 0.94 -0.75 4.49 4.98 1xa0A1 SER 41 HB2 0.08 0.16 0.13 -0.04 3.95 4.27 1xa0A1 SER 41 HB3 0.09 0.10 -0.26 -0.04 3.93 3.82 1xa0A1 VAL 42 H 0.08 0.56 0.27 -0.55 8.24 8.59 1xa0A1 VAL 42 HA 0.18 0.09 1.06 -0.75 4.13 4.70 1xa0A1 VAL 42 HB 0.04 0.02 0.00 -0.04 2.12 2.14 1xa0A1 VAL 42 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 1xa0A1 VAL 42 HG23 0.03 0.03 -0.18 -0.04 0.95 0.79 1xa0A1 ASN 43 H 0.10 0.12 0.16 -0.55 8.53 8.37 1xa0A1 ASN 43 HA 0.08 0.25 0.85 -0.75 4.76 5.18 1xa0A1 ASN 43 HB2 0.04 -0.11 0.09 -0.04 2.88 2.86 1xa0A1 ASN 43 HB3 0.06 -0.04 0.17 -0.04 2.79 2.93 1xa0A1 ASN 43 HD21 0.04 0.01 -0.12 -0.04 7.03 6.93 1xa0A1 ASN 43 HD22 0.03 -0.03 -0.05 -0.04 7.74 7.64 1xa0A1 TYR 44 H 0.18 0.18 0.21 -0.55 8.29 8.31 1xa0A1 TYR 44 HA 0.02 0.20 0.53 -0.75 4.56 4.55 1xa0A1 TYR 44 HB2 0.01 0.06 0.18 -0.04 3.06 3.27 1xa0A1 TYR 44 HB3 0.00 -0.08 0.18 -0.04 2.98 3.05 1xa0A1 TYR 44 HD2 0.00 -0.02 -0.06 -0.04 7.15 7.03 1xa0A1 TYR 44 HE2 -0.00 0.08 -0.03 -0.04 6.85 6.86 1xa0A1 LYS 45 H 0.09 0.06 -0.00 -0.55 8.42 8.01 1xa0A1 LYS 45 HA -0.07 0.18 0.41 -0.75 4.32 4.09 1xa0A1 LYS 45 HB2 0.04 -0.05 0.13 -0.04 1.87 1.94 1xa0A1 LYS 45 HB3 -0.00 -0.03 -0.00 -0.04 1.79 1.71 1xa0A1 LYS 45 HG2 -0.02 0.08 0.01 -0.04 1.46 1.48 1xa0A1 LYS 45 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 1xa0A1 LYS 45 HD2 -0.02 -0.10 -0.00 -0.04 1.69 1.53 1xa0A1 LYS 45 HD3 -0.04 0.10 -0.06 -0.04 1.68 1.64 1xa0A1 LYS 45 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 1xa0A1 LYS 45 HE3 -0.02 -0.08 0.00 -0.04 2.99 2.85 1xa0A1 ASP 46 H 0.01 -0.02 -0.44 -0.55 8.40 7.41 1xa0A1 ASP 46 HA 0.03 0.11 0.50 -0.75 4.63 4.52 1xa0A1 ASP 46 HB2 0.09 0.01 0.17 -0.04 2.71 2.94 1xa0A1 ASP 46 HB3 0.20 0.11 0.08 -0.04 2.70 3.05 1xa0A1 GLY 47 H -0.07 0.25 -0.39 -0.55 8.43 7.67 1xa0A1 GLY 47 HA2 -0.01 0.06 0.59 -0.51 4.01 4.13 1xa0A1 GLY 47 HA3 -0.12 0.09 0.35 -0.51 4.01 3.81 1xa0A1 LEU 48 H -0.22 0.32 -0.12 -0.55 8.37 7.81 1xa0A1 LEU 48 HA -0.13 0.06 0.46 -0.75 4.35 3.99 1xa0A1 LEU 48 HB2 -0.14 0.05 0.14 -0.04 1.64 1.64 1xa0A1 LEU 48 HB3 -0.10 0.14 0.07 -0.04 1.64 1.71 1xa0A1 LEU 48 HG -0.63 0.01 0.01 -0.04 1.64 0.98 1xa0A1 LEU 48 HD13 -0.07 0.01 -0.04 -0.04 0.93 0.79 1xa0A1 LEU 48 HD23 -0.15 0.02 0.01 -0.04 0.89 0.73 1xa0A1 ALA 49 H -0.00 0.15 -0.43 -0.55 8.40 7.58 1xa0A1 ALA 49 HA 0.03 0.01 0.57 -0.75 4.34 4.19 1xa0A1 ALA 49 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 1xa0A1 SER 50 H 0.09 0.25 -0.47 -0.55 8.46 7.79 1xa0A1 SER 50 HA 0.33 0.10 0.56 -0.75 4.49 4.74 1xa0A1 SER 50 HB2 0.29 -0.06 0.06 -0.04 3.95 4.21 1xa0A1 SER 50 HB3 0.32 -0.07 0.04 -0.04 3.93 4.18 1xa0A1 ILE 51 H 0.04 0.23 -0.33 -0.55 8.25 7.63 1xa0A1 ILE 51 HA -0.22 0.22 0.88 -0.75 4.18 4.30 1xa0A1 ILE 51 HB -0.17 -0.10 -0.02 -0.04 1.89 1.56 1xa0A1 ILE 51 HG12 -0.05 0.19 0.03 -0.04 1.49 1.62 1xa0A1 ILE 51 HG13 -0.07 0.05 0.02 -0.04 1.21 1.17 1xa0A1 ILE 51 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1xa0A1 ILE 51 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 1xa0A1 PRO 52 HA -0.24 0.15 0.40 -0.51 4.44 4.24 1xa0A1 PRO 52 HB2 -0.23 0.02 0.04 -0.04 2.28 2.06 1xa0A1 PRO 52 HB3 -0.46 0.06 0.08 -0.04 2.02 1.66 1xa0A1 PRO 52 HG2 -0.34 -0.05 0.12 -0.04 2.03 1.71 1xa0A1 PRO 52 HG3 -0.56 0.05 0.07 -0.04 2.03 1.55 1xa0A1 PRO 52 HD2 -0.54 0.09 0.20 -0.04 3.68 3.39 1xa0A1 PRO 52 HD3 -2.24 0.20 0.13 -0.04 3.65 1.70 1xa0A1 ASP 53 H -0.18 0.12 -0.05 -0.55 8.40 7.74 1xa0A1 ASP 53 HA -0.07 0.13 0.45 -0.75 4.63 4.39 1xa0A1 ASP 53 HB2 -0.05 0.01 0.16 -0.04 2.71 2.80 1xa0A1 ASP 53 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.64 1xa0A1 GLY 54 H -0.08 0.46 -0.80 -0.55 8.43 7.46 1xa0A1 GLY 54 HA2 -0.06 -0.00 0.36 -0.51 4.01 3.79 1xa0A1 GLY 54 HA3 -0.06 0.42 0.38 -0.51 4.01 4.24 1xa0A1 LYS 55 H -0.04 0.18 -0.26 -0.55 8.42 7.75 1xa0A1 LYS 55 HA -0.03 0.05 0.20 -0.75 4.32 3.78 1xa0A1 LYS 55 HB2 -0.01 0.12 -0.19 -0.04 1.87 1.75 1xa0A1 LYS 55 HB3 -0.01 -0.04 0.17 -0.04 1.79 1.86 1xa0A1 LYS 55 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1xa0A1 LYS 55 HG3 -0.02 0.06 -0.16 -0.04 1.46 1.30 1xa0A1 LYS 55 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1xa0A1 LYS 55 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 1xa0A1 LYS 55 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1xa0A1 LYS 55 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1xa0A1 ILE 56 H -0.04 0.08 -0.28 -0.55 8.25 7.45 1xa0A1 ILE 56 HA -0.03 0.15 0.84 -0.75 4.18 4.38 1xa0A1 ILE 56 HB -0.04 -0.03 -0.07 -0.04 1.89 1.71 1xa0A1 ILE 56 HG12 -0.04 0.19 -0.36 -0.04 1.49 1.24 1xa0A1 ILE 56 HG13 -0.05 -0.01 -0.07 -0.04 1.21 1.03 1xa0A1 ILE 56 HG23 -0.04 -0.00 -0.09 -0.04 0.93 0.76 1xa0A1 ILE 56 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1xa0A1 VAL 57 H -0.08 0.10 0.11 -0.55 8.24 7.83 1xa0A1 VAL 57 HA -0.29 0.24 0.63 -0.75 4.13 3.97 1xa0A1 VAL 57 HB -0.51 0.03 0.05 -0.04 2.12 1.66 1xa0A1 VAL 57 HG13 -0.01 0.00 0.14 -0.04 0.97 1.06 1xa0A1 VAL 57 HG23 -0.27 -0.03 -0.12 -0.04 0.95 0.48 1xa0A1 LYS 58 H -0.17 0.21 0.13 -0.55 8.42 8.04 1xa0A1 LYS 58 HA -0.04 0.18 0.77 -0.75 4.32 4.48 1xa0A1 LYS 58 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1xa0A1 LYS 58 HB3 -0.02 -0.05 0.17 -0.04 1.79 1.85 1xa0A1 LYS 58 HG2 -0.02 -0.06 -0.09 -0.04 1.46 1.25 1xa0A1 LYS 58 HG3 -0.04 0.08 -0.58 -0.04 1.46 0.88 1xa0A1 LYS 58 HD2 -0.04 0.28 -0.16 -0.04 1.69 1.73 1xa0A1 LYS 58 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.49 1xa0A1 LYS 58 HE2 -0.01 -0.04 -0.18 -0.04 2.99 2.72 1xa0A1 LYS 58 HE3 -0.01 0.08 -0.12 -0.04 2.99 2.90 1xa0A1 THR 59 H -0.11 0.27 -0.12 -0.55 8.28 7.77 1xa0A1 THR 59 HA 0.01 0.15 0.45 -0.75 4.39 4.25 1xa0A1 THR 59 HB 0.02 0.06 -0.10 -0.04 4.32 4.25 1xa0A1 THR 59 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1xa0A1 PRO 61 HA 0.00 0.02 0.44 -0.51 4.44 4.38 1xa0A1 PRO 61 HB2 0.15 0.00 0.12 -0.04 2.28 2.52 1xa0A1 PRO 61 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1xa0A1 PRO 61 HG2 0.04 -0.02 0.07 -0.04 2.03 2.09 1xa0A1 PRO 61 HG3 0.01 -0.05 0.08 -0.04 2.03 2.03 1xa0A1 PRO 61 HD2 0.08 -0.02 0.17 -0.04 3.68 3.87 1xa0A1 PRO 61 HD3 0.03 -0.04 0.12 -0.04 3.65 3.72 1xa0A1 PHE 62 H -0.03 0.42 0.34 -0.55 8.34 8.52 1xa0A1 PHE 62 HA -0.57 0.10 0.57 -0.75 4.62 3.97 1xa0A1 PHE 62 HB2 -0.02 0.16 -0.21 -0.04 3.15 3.04 1xa0A1 PHE 62 HB3 -0.10 -0.01 0.02 -0.04 3.06 2.93 1xa0A1 PHE 62 HD2 0.09 0.04 -0.22 -0.04 7.28 7.14 1xa0A1 PHE 62 HE2 0.09 0.04 -0.59 -0.04 7.38 6.88 1xa0A1 PHE 62 HZ 0.06 -0.18 -0.78 -0.04 7.32 6.37 1xa0A1 VAL 63 H -2.10 0.16 0.07 -0.55 8.24 5.82 1xa0A1 VAL 63 HA -0.35 0.41 1.02 -0.75 4.13 4.45 1xa0A1 VAL 63 HB -0.87 -0.16 0.19 -0.04 2.12 1.24 1xa0A1 VAL 63 HG13 -0.11 0.05 -0.18 -0.04 0.97 0.69 1xa0A1 VAL 63 HG23 -0.50 0.02 -0.17 -0.04 0.95 0.26 1xa0A1 PRO 64 HA 0.14 0.13 0.51 -0.51 4.44 4.71 1xa0A1 PRO 64 HB2 0.25 -0.04 -0.02 -0.04 2.28 2.43 1xa0A1 PRO 64 HB3 0.21 0.05 0.08 -0.04 2.02 2.32 1xa0A1 PRO 64 HG2 0.46 0.04 -0.10 -0.04 2.03 2.38 1xa0A1 PRO 64 HG3 0.30 0.14 -0.10 -0.04 2.03 2.33 1xa0A1 PRO 64 HD2 0.27 0.21 0.16 -0.04 3.68 4.28 1xa0A1 PRO 64 HD3 -0.01 0.28 0.08 -0.04 3.65 3.96 1xa0A1 GLY 65 H -0.18 0.19 0.13 -0.55 8.43 8.02 1xa0A1 GLY 65 HA2 -0.88 0.03 0.44 -0.51 4.01 3.09 1xa0A1 GLY 65 HA3 -0.82 0.01 0.91 -0.51 4.01 3.60 1xa0A1 ILE 66 H -0.16 0.07 0.15 -0.55 8.25 7.76 1xa0A1 ILE 66 HA -0.09 0.27 0.25 -0.75 4.18 3.85 1xa0A1 ILE 66 HB -0.09 0.04 0.14 -0.04 1.89 1.93 1xa0A1 ILE 66 HG12 -0.05 -0.08 0.04 -0.04 1.49 1.36 1xa0A1 ILE 66 HG13 -0.04 -0.02 -0.12 -0.04 1.21 0.99 1xa0A1 ILE 66 HG23 -0.05 0.04 -0.03 -0.04 0.93 0.84 1xa0A1 ILE 66 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 1xa0A1 ASP 67 H -0.12 -0.00 -0.35 -0.55 8.40 7.38 1xa0A1 ASP 67 HA -0.01 0.34 1.09 -0.75 4.63 5.29 1xa0A1 ASP 67 HB2 0.03 -0.14 0.07 -0.04 2.71 2.63 1xa0A1 ASP 67 HB3 0.06 0.13 -0.11 -0.04 2.70 2.73 1xa0A1 LEU 68 H -0.00 0.32 0.23 -0.55 8.37 8.37 1xa0A1 LEU 68 HA 0.02 0.25 1.01 -0.75 4.35 4.87 1xa0A1 LEU 68 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 1xa0A1 LEU 68 HB3 -0.02 -0.04 -0.20 -0.04 1.64 1.33 1xa0A1 LEU 68 HG -0.02 -0.02 -0.53 -0.04 1.64 1.04 1xa0A1 LEU 68 HD13 0.03 0.00 -0.27 -0.04 0.93 0.65 1xa0A1 LEU 68 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1xa0A1 ALA 69 H 0.03 0.52 0.30 -0.55 8.40 8.69 1xa0A1 ALA 69 HA -0.08 0.31 0.79 -0.75 4.34 4.60 1xa0A1 ALA 69 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 1xa0A1 GLY 70 H -0.13 0.70 0.32 -0.55 8.43 8.77 1xa0A1 GLY 70 HA2 -0.39 -0.00 0.53 -0.51 4.01 3.63 1xa0A1 GLY 70 HA3 -0.15 0.21 0.55 -0.51 4.01 4.11 1xa0A1 VAL 71 H -0.21 0.51 0.30 -0.55 8.24 8.28 1xa0A1 VAL 71 HA -0.15 0.34 0.95 -0.75 4.13 4.52 1xa0A1 VAL 71 HB -0.10 0.00 0.09 -0.04 2.12 2.06 1xa0A1 VAL 71 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.67 1xa0A1 VAL 71 HG23 -0.28 -0.01 -0.19 -0.04 0.95 0.43 1xa0A1 VAL 72 H -0.07 0.52 0.18 -0.55 8.24 8.32 1xa0A1 VAL 72 HA -0.06 0.14 0.53 -0.75 4.13 3.99 1xa0A1 VAL 72 HB -0.02 -0.18 0.05 -0.04 2.12 1.93 1xa0A1 VAL 72 HG13 -0.02 0.01 -0.45 -0.04 0.97 0.47 1xa0A1 VAL 72 HG23 -0.12 0.10 -0.08 -0.04 0.95 0.80 1xa0A1 VAL 73 H -0.01 0.63 0.42 -0.55 8.24 8.72 1xa0A1 VAL 73 HA 0.00 0.10 0.81 -0.75 4.13 4.29 1xa0A1 VAL 73 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 1xa0A1 VAL 73 HG13 -0.02 -0.00 -0.02 -0.04 0.97 0.88 1xa0A1 VAL 73 HG23 0.09 0.02 -0.04 -0.04 0.95 0.98 1xa0A1 SER 74 H -0.03 0.33 0.30 -0.55 8.46 8.51 1xa0A1 SER 74 HA -0.02 0.13 0.66 -0.75 4.49 4.51 1xa0A1 SER 74 HB2 -0.04 0.05 0.13 -0.04 3.95 4.05 1xa0A1 SER 74 HB3 -0.04 0.03 -0.14 -0.04 3.93 3.74 1xa0A1 SER 75 H -0.04 0.21 0.10 -0.55 8.46 8.18 1xa0A1 SER 75 HA -0.04 0.02 -0.00 -0.75 4.49 3.71 1xa0A1 SER 75 HB2 -0.01 0.21 0.57 -0.04 3.95 4.68 1xa0A1 SER 75 HB3 -0.02 0.09 0.28 -0.04 3.93 4.25 1xa0A1 GLN 76 H -0.05 0.08 0.18 -0.55 8.47 8.13 1xa0A1 GLN 76 HA -0.31 0.21 0.97 -0.75 4.36 4.48 1xa0A1 GLN 76 HB2 -0.07 0.20 0.12 -0.04 2.15 2.36 1xa0A1 GLN 76 HB3 -0.08 -0.22 0.29 -0.04 2.02 1.97 1xa0A1 GLN 76 HG2 -0.04 -0.03 0.07 -0.04 2.40 2.36 1xa0A1 GLN 76 HG3 -0.15 0.01 0.09 -0.04 2.39 2.29 1xa0A1 GLN 76 HE21 -0.05 0.01 0.03 -0.04 6.97 6.92 1xa0A1 GLN 76 HE22 -0.06 -0.04 0.04 -0.04 7.69 7.60 1xa0A1 HIS 77 H -0.09 0.11 0.11 -0.55 8.41 8.00 1xa0A1 HIS 77 HA -0.02 0.21 0.60 -0.75 4.63 4.67 1xa0A1 HIS 77 HB2 -0.03 0.00 0.17 -0.04 3.26 3.36 1xa0A1 HIS 77 HB3 -0.03 0.01 0.23 -0.04 3.20 3.36 1xa0A1 HIS 77 HD2 -0.01 0.01 0.06 -0.04 6.97 6.98 1xa0A1 HIS 77 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.66 1xa0A1 PRO 78 HA -0.06 0.22 0.69 -0.51 4.44 4.78 1xa0A1 PRO 78 HB2 0.09 0.12 0.16 -0.04 2.28 2.61 1xa0A1 PRO 78 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1xa0A1 PRO 78 HG2 0.34 0.09 -0.01 -0.04 2.03 2.41 1xa0A1 PRO 78 HG3 0.06 0.00 0.05 -0.04 2.03 2.10 1xa0A1 PRO 78 HD2 0.06 0.21 -0.05 -0.04 3.68 3.85 1xa0A1 PRO 78 HD3 -0.02 -0.08 0.12 -0.04 3.65 3.63 1xa0A1 ARG 79 H -0.11 0.13 -0.62 -0.55 8.46 7.31 1xa0A1 ARG 79 HA -0.18 0.01 0.18 -0.75 4.34 3.59 1xa0A1 ARG 79 HB2 -0.56 0.36 0.21 -0.04 1.90 1.86 1xa0A1 ARG 79 HB3 -0.40 -0.01 0.21 -0.04 1.80 1.56 1xa0A1 ARG 79 HG2 -0.14 -0.02 0.00 -0.04 1.67 1.48 1xa0A1 ARG 79 HG3 -0.15 -0.04 -0.13 -0.04 1.67 1.32 1xa0A1 ARG 79 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 1xa0A1 ARG 79 HD3 -0.11 -0.03 -0.08 -0.04 3.22 2.96 1xa0A1 PHE 80 H -0.07 0.03 -0.30 -0.55 8.34 7.45 1xa0A1 PHE 80 HA -0.02 0.22 0.89 -0.75 4.62 4.96 1xa0A1 PHE 80 HB2 -0.04 -0.12 -0.06 -0.04 3.15 2.90 1xa0A1 PHE 80 HB3 -0.03 0.03 -0.17 -0.04 3.06 2.85 1xa0A1 PHE 80 HD2 -0.03 -0.08 -0.12 -0.04 7.28 7.00 1xa0A1 PHE 80 HE2 -0.03 0.06 -0.05 -0.04 7.38 7.31 1xa0A1 PHE 80 HZ -0.01 0.11 -0.16 -0.04 7.32 7.21 1xa0A1 ARG 81 H 0.10 0.23 0.06 -0.55 8.46 8.29 1xa0A1 ARG 81 HA 0.04 0.14 0.79 -0.75 4.34 4.56 1xa0A1 ARG 81 HB2 0.03 0.02 0.06 -0.04 1.90 1.97 1xa0A1 ARG 81 HB3 0.03 -0.01 -0.03 -0.04 1.80 1.75 1xa0A1 ARG 81 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.60 1xa0A1 ARG 81 HG3 0.04 0.00 -0.02 -0.04 1.67 1.65 1xa0A1 ARG 81 HD2 0.02 0.04 -0.07 -0.04 3.22 3.18 1xa0A1 ARG 81 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 1xa0A1 GLU 82 H 0.02 0.09 0.05 -0.55 8.60 8.21 1xa0A1 GLU 82 HA 0.01 0.01 0.16 -0.75 4.29 3.72 1xa0A1 GLU 82 HB2 0.00 0.18 0.11 -0.04 2.09 2.34 1xa0A1 GLU 82 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1xa0A1 GLU 82 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1xa0A1 GLU 82 HG3 0.01 -0.00 -0.18 -0.04 2.34 2.12 1xa0A1 GLY 83 H -0.01 0.68 0.29 -0.55 8.43 8.85 1xa0A1 GLY 83 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1xa0A1 GLY 83 HA3 0.00 0.11 0.57 -0.51 4.01 4.18 1xa0A1 ASP 84 H 0.00 0.20 -0.16 -0.55 8.40 7.89 1xa0A1 ASP 84 HA 0.01 0.10 0.59 -0.75 4.63 4.57 1xa0A1 ASP 84 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 1xa0A1 ASP 84 HB3 0.07 0.04 -0.08 -0.04 2.70 2.68 1xa0A1 GLU 85 H -0.03 0.17 0.23 -0.55 8.60 8.43 1xa0A1 GLU 85 HA -0.13 0.23 0.80 -0.75 4.29 4.44 1xa0A1 GLU 85 HB2 -0.05 0.01 0.24 -0.04 2.09 2.24 1xa0A1 GLU 85 HB3 -0.09 0.00 0.07 -0.04 1.99 1.93 1xa0A1 GLU 85 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 1xa0A1 GLU 85 HG3 -0.05 0.04 0.08 -0.04 2.34 2.38 1xa0A1 VAL 86 H -0.15 0.58 0.38 -0.55 8.24 8.50 1xa0A1 VAL 86 HA -0.15 0.18 1.00 -0.75 4.13 4.41 1xa0A1 VAL 86 HB -0.30 0.02 -0.12 -0.04 2.12 1.68 1xa0A1 VAL 86 HG13 -0.35 0.01 -0.34 -0.04 0.97 0.25 1xa0A1 VAL 86 HG23 -0.22 -0.01 -0.26 -0.04 0.95 0.42 1xa0A1 ILE 87 H -0.21 0.57 0.28 -0.55 8.25 8.35 1xa0A1 ILE 87 HA -0.18 0.23 1.01 -0.75 4.18 4.49 1xa0A1 ILE 87 HB -0.51 0.08 0.13 -0.04 1.89 1.55 1xa0A1 ILE 87 HG12 -0.32 -0.02 0.02 -0.04 1.49 1.13 1xa0A1 ILE 87 HG13 -0.34 -0.04 -0.16 -0.04 1.21 0.63 1xa0A1 ILE 87 HG23 -0.57 -0.01 -0.12 -0.04 0.93 0.19 1xa0A1 ILE 87 HD13 -1.04 0.01 -0.07 -0.04 0.88 -0.26 1xa0A1 ALA 88 H -0.09 0.69 0.23 -0.55 8.40 8.69 1xa0A1 ALA 88 HA -0.00 0.27 0.75 -0.75 4.34 4.60 1xa0A1 ALA 88 HB3 0.01 -0.02 -0.17 -0.04 1.41 1.19 1xa0A1 THR 89 H 0.01 0.34 0.15 -0.55 8.28 8.25 1xa0A1 THR 89 HA -0.05 0.39 0.96 -0.75 4.39 4.94 1xa0A1 THR 89 HB -0.05 -0.11 0.12 -0.04 4.32 4.23 1xa0A1 THR 89 HG23 0.14 -0.04 -0.18 -0.04 1.22 1.10 1xa0A1 GLY 90 H -0.16 0.15 0.21 -0.55 8.43 8.09 1xa0A1 GLY 90 HA2 -0.29 -0.08 0.38 -0.51 4.01 3.50 1xa0A1 GLY 90 HA3 -0.44 0.25 0.54 -0.51 4.01 3.85 1xa0A1 TYR 91 H -0.79 0.49 0.30 -0.55 8.29 7.75 1xa0A1 TYR 91 HA -0.50 0.04 0.30 -0.75 4.56 3.64 1xa0A1 TYR 91 HB2 -1.27 0.11 0.12 -0.04 3.06 1.98 1xa0A1 TYR 91 HB3 -0.91 -0.14 0.22 -0.04 2.98 2.10 1xa0A1 TYR 91 HD2 -0.14 0.01 -0.07 -0.04 7.15 6.91 1xa0A1 TYR 91 HE2 0.11 0.02 0.03 -0.04 6.85 6.97 1xa0A1 GLU 92 H -0.73 0.14 0.18 -0.55 8.60 7.64 1xa0A1 GLU 92 HA -0.10 0.18 0.60 -0.75 4.29 4.21 1xa0A1 GLU 92 HB2 -0.10 0.04 0.05 -0.04 2.09 2.05 1xa0A1 GLU 92 HB3 0.11 -0.07 0.14 -0.04 1.99 2.13 1xa0A1 GLU 92 HG2 0.04 -0.04 0.06 -0.04 2.34 2.36 1xa0A1 GLU 92 HG3 0.36 0.04 0.01 -0.04 2.34 2.71 1xa0A1 ILE 93 H -0.50 0.30 -0.20 -0.55 8.25 7.31 1xa0A1 ILE 93 HA -0.02 0.15 0.24 -0.75 4.18 3.80 1xa0A1 ILE 93 HB -0.17 0.06 -0.01 -0.04 1.89 1.72 1xa0A1 ILE 93 HG12 -0.34 -0.04 -0.06 -0.04 1.49 1.01 1xa0A1 ILE 93 HG13 -0.74 -0.07 0.06 -0.04 1.21 0.42 1xa0A1 ILE 93 HG23 -0.02 0.07 -0.15 -0.04 0.93 0.79 1xa0A1 ILE 93 HD13 -0.07 -0.00 -0.26 -0.04 0.88 0.51 1xa0A1 GLY 94 H 0.09 0.63 0.02 -0.55 8.43 8.62 1xa0A1 GLY 94 HA2 0.11 0.05 0.17 -0.51 4.01 3.84 1xa0A1 GLY 94 HA3 0.00 -0.21 -0.10 -0.51 4.01 3.19 1xa0A1 VAL 95 H 0.22 0.30 -0.35 -0.55 8.24 7.87 1xa0A1 VAL 95 HA -0.02 0.13 0.78 -0.75 4.13 4.27 1xa0A1 VAL 95 HB 0.00 -0.06 0.00 -0.04 2.12 2.03 1xa0A1 VAL 95 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 1xa0A1 VAL 95 HG23 -0.05 0.08 -0.33 -0.04 0.95 0.61 1xa0A1 THR 96 H 0.15 0.56 0.28 -0.55 8.28 8.72 1xa0A1 THR 96 HA 0.06 0.16 0.82 -0.75 4.39 4.69 1xa0A1 THR 96 HB 0.12 -0.05 0.16 -0.04 4.32 4.51 1xa0A1 THR 96 HG23 0.20 -0.01 -0.13 -0.04 1.22 1.24 1xa0A1 HIS 97 H 0.29 0.40 0.12 -0.55 8.41 8.68 1xa0A1 HIS 97 HA 0.26 0.15 0.76 -0.75 4.63 5.03 1xa0A1 HIS 97 HB2 0.19 -0.10 -0.05 -0.04 3.26 3.26 1xa0A1 HIS 97 HB3 0.03 -0.06 -0.19 -0.04 3.20 2.94 1xa0A1 HIS 97 HD2 0.21 0.23 -0.08 -0.04 6.97 7.28 1xa0A1 HIS 97 HE1 -0.24 0.23 0.01 -0.04 7.75 7.71 1xa0A1 PHE 98 H -0.01 0.13 0.16 -0.55 8.34 8.06 1xa0A1 PHE 98 HA -0.71 0.08 0.42 -0.75 4.62 3.65 1xa0A1 PHE 98 HB2 -0.22 -0.01 0.20 -0.04 3.15 3.09 1xa0A1 PHE 98 HB3 -0.16 0.06 0.05 -0.04 3.06 2.97 1xa0A1 PHE 98 HD2 -0.23 -0.04 0.01 -0.04 7.28 6.99 1xa0A1 PHE 98 HE2 0.02 0.08 -0.00 -0.04 7.38 7.43 1xa0A1 PHE 98 HZ -0.03 0.06 -0.15 -0.04 7.32 7.16 1xa0A1 GLY 99 H -0.26 0.32 0.15 -0.55 8.43 8.09 1xa0A1 GLY 99 HA2 -0.00 0.10 0.44 -0.51 4.01 4.04 1xa0A1 GLY 99 HA3 -0.12 -0.03 0.13 -0.51 4.01 3.48 1xa0A1 GLY 100 H -0.23 0.08 0.23 -0.55 8.43 7.97 1xa0A1 GLY 100 HA2 0.00 0.14 0.37 -0.51 4.01 4.01 1xa0A1 GLY 100 HA3 -0.05 0.24 0.26 -0.51 4.01 3.94 1xa0A1 TYR 101 H -0.14 0.47 0.12 -0.55 8.29 8.19 1xa0A1 TYR 101 HA 0.02 0.14 0.80 -0.75 4.56 4.77 1xa0A1 TYR 101 HB2 0.07 0.19 0.17 -0.04 3.06 3.45 1xa0A1 TYR 101 HB3 0.10 -0.15 0.21 -0.04 2.98 3.09 1xa0A1 TYR 101 HD2 0.07 0.13 -0.07 -0.04 7.15 7.23 1xa0A1 TYR 101 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.83 1xa0A1 SER 102 H 0.11 0.48 -0.52 -0.55 8.46 7.97 1xa0A1 SER 102 HA 0.15 0.10 0.76 -0.75 4.49 4.75 1xa0A1 SER 102 HB2 0.12 0.02 -0.14 -0.04 3.95 3.90 1xa0A1 SER 102 HB3 0.12 0.13 -0.13 -0.04 3.93 4.00 1xa0A1 GLU 103 H 0.28 0.35 0.20 -0.55 8.60 8.88 1xa0A1 GLU 103 HA -0.17 0.13 0.55 -0.75 4.29 4.04 1xa0A1 GLU 103 HB2 0.18 -0.01 0.17 -0.04 2.09 2.39 1xa0A1 GLU 103 HB3 -0.56 0.02 0.01 -0.04 1.99 1.43 1xa0A1 GLU 103 HG2 -0.15 0.07 -0.01 -0.04 2.34 2.22 1xa0A1 GLU 103 HG3 0.00 -0.03 0.02 -0.04 2.34 2.29 1xa0A1 TYR 104 H -0.02 0.14 -0.08 -0.55 8.29 7.79 1xa0A1 TYR 104 HA -0.16 0.26 0.98 -0.75 4.56 4.89 1xa0A1 TYR 104 HB2 -0.90 -0.04 -0.05 -0.04 3.06 2.03 1xa0A1 TYR 104 HB3 -0.26 0.03 -0.08 -0.04 2.98 2.63 1xa0A1 TYR 104 HD2 -1.28 -0.01 -0.18 -0.04 7.15 5.63 1xa0A1 TYR 104 HE2 -0.20 -0.02 -0.08 -0.04 6.85 6.51 1xa0A1 ALA 105 H 0.07 0.65 0.29 -0.55 8.40 8.86 1xa0A1 ALA 105 HA 0.13 0.19 0.79 -0.75 4.34 4.70 1xa0A1 ALA 105 HB3 0.07 0.02 -0.13 -0.04 1.41 1.33 1xa0A1 ARG 106 H 0.13 0.27 0.04 -0.55 8.46 8.35 1xa0A1 ARG 106 HA 0.04 0.21 1.01 -0.75 4.34 4.85 1xa0A1 ARG 106 HB2 0.05 -0.07 -0.11 -0.04 1.90 1.72 1xa0A1 ARG 106 HB3 0.03 0.22 -0.10 -0.04 1.80 1.92 1xa0A1 ARG 106 HG2 0.00 0.01 -0.13 -0.04 1.67 1.51 1xa0A1 ARG 106 HG3 0.01 -0.06 -0.15 -0.04 1.67 1.42 1xa0A1 ARG 106 HD2 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1xa0A1 ARG 106 HD3 -0.02 -0.05 -0.15 -0.04 3.22 2.96 1xa0A1 LEU 107 H 0.01 0.52 0.19 -0.55 8.37 8.53 1xa0A1 LEU 107 HA -0.01 0.28 0.91 -0.75 4.35 4.78 1xa0A1 LEU 107 HB2 0.06 0.03 -0.17 -0.04 1.64 1.52 1xa0A1 LEU 107 HB3 0.37 -0.03 0.02 -0.04 1.64 1.96 1xa0A1 LEU 107 HG 0.11 -0.19 -0.68 -0.04 1.64 0.83 1xa0A1 LEU 107 HD13 0.05 0.01 -0.29 -0.04 0.93 0.65 1xa0A1 LEU 107 HD23 0.24 0.06 -0.25 -0.04 0.89 0.89 1xa0A1 HIS 108 H -0.96 0.21 0.13 -0.55 8.41 7.24 1xa0A1 HIS 108 HA -0.43 0.01 0.77 -0.75 4.63 4.23 1xa0A1 HIS 108 HB2 -2.64 0.04 0.12 -0.04 3.26 0.75 1xa0A1 HIS 108 HB3 -0.94 -0.07 0.02 -0.04 3.20 2.18 1xa0A1 HIS 108 HD2 -0.30 -0.08 -0.07 -0.04 6.97 6.47 1xa0A1 HIS 108 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1xa0A1 GLY 109 H -0.11 0.14 0.14 -0.55 8.43 8.05 1xa0A1 GLY 109 HA2 0.07 0.09 0.28 -0.51 4.01 3.94 1xa0A1 GLY 109 HA3 0.07 0.06 0.32 -0.51 4.01 3.95 1xa0A1 GLU 110 H -0.26 -0.02 -0.31 -0.55 8.60 7.47 1xa0A1 GLU 110 HA -0.02 0.15 0.38 -0.75 4.29 4.05 1xa0A1 GLU 110 HB2 -0.28 0.03 -0.07 -0.04 2.09 1.73 1xa0A1 GLU 110 HB3 -0.09 0.06 0.11 -0.04 1.99 2.03 1xa0A1 GLU 110 HG2 -0.16 0.05 0.02 -0.04 2.34 2.21 1xa0A1 GLU 110 HG3 -0.22 -0.16 0.05 -0.04 2.34 1.97 1xa0A1 TRP 111 H -0.10 0.40 -0.50 -0.55 7.97 7.23 1xa0A1 TRP 111 HA -0.41 0.21 0.85 -0.75 4.62 4.52 1xa0A1 TRP 111 HB2 -0.13 0.05 -0.01 -0.04 3.23 3.10 1xa0A1 TRP 111 HB3 -0.09 0.03 0.04 -0.04 3.23 3.16 1xa0A1 TRP 111 HD1 -1.16 0.19 -0.25 -0.04 7.22 5.97 1xa0A1 TRP 111 HE1 -0.18 0.02 -0.03 -0.04 10.20 9.97 1xa0A1 TRP 111 HE3 -0.23 0.09 0.00 -0.04 7.59 7.41 1xa0A1 TRP 111 HZ2 0.12 0.03 0.01 -0.04 7.44 7.57 1xa0A1 TRP 111 HZ3 -1.41 0.15 0.03 -0.04 7.13 5.86 1xa0A1 TRP 111 HH2 -0.56 0.06 0.00 -0.04 7.19 6.65 1xa0A1 LEU 112 H 0.11 0.27 -0.10 -0.55 8.37 8.10 1xa0A1 LEU 112 HA 0.00 0.27 0.71 -0.75 4.35 4.58 1xa0A1 LEU 112 HB2 -0.20 0.07 -0.02 -0.04 1.64 1.45 1xa0A1 LEU 112 HB3 -0.36 -0.07 -0.10 -0.04 1.64 1.08 1xa0A1 LEU 112 HG -0.15 -0.02 -0.14 -0.04 1.64 1.29 1xa0A1 LEU 112 HD13 -0.86 -0.02 -0.21 -0.04 0.93 -0.20 1xa0A1 LEU 112 HD23 -0.09 -0.01 -0.34 -0.04 0.89 0.41 1xa0A1 VAL 113 H -0.10 0.44 0.22 -0.55 8.24 8.25 1xa0A1 VAL 113 HA 0.06 0.19 0.81 -0.75 4.13 4.45 1xa0A1 VAL 113 HB -0.35 -0.09 0.08 -0.04 2.12 1.73 1xa0A1 VAL 113 HG13 -0.37 0.01 -0.19 -0.04 0.97 0.38 1xa0A1 VAL 113 HG23 0.08 0.02 -0.25 -0.04 0.95 0.76 1xa0A1 PRO 114 HA 0.04 0.04 0.56 -0.51 4.44 4.57 1xa0A1 PRO 114 HB2 0.06 0.00 0.04 -0.04 2.28 2.35 1xa0A1 PRO 114 HB3 0.10 0.02 0.04 -0.04 2.02 2.15 1xa0A1 PRO 114 HG2 0.10 0.03 0.04 -0.04 2.03 2.15 1xa0A1 PRO 114 HG3 0.40 0.04 -0.01 -0.04 2.03 2.42 1xa0A1 PRO 114 HD2 0.10 0.09 0.15 -0.04 3.68 3.99 1xa0A1 PRO 114 HD3 0.25 0.24 -0.11 -0.04 3.65 3.99 1xa0A1 LEU 115 H -0.07 0.45 0.33 -0.55 8.37 8.53 1xa0A1 LEU 115 HA -0.16 0.06 0.32 -0.75 4.35 3.82 1xa0A1 LEU 115 HB2 -0.12 -0.07 -0.09 -0.04 1.64 1.32 1xa0A1 LEU 115 HB3 -0.05 -0.05 0.16 -0.04 1.64 1.65 1xa0A1 LEU 115 HG -0.03 0.19 -0.36 -0.04 1.64 1.41 1xa0A1 LEU 115 HD13 -0.10 -0.02 -0.27 -0.04 0.93 0.51 1xa0A1 LEU 115 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1xa0A1 PRO 116 HA 0.04 -0.03 0.31 -0.51 4.44 4.25 1xa0A1 PRO 116 HB2 0.10 0.12 -0.19 -0.04 2.28 2.27 1xa0A1 PRO 116 HB3 0.11 -0.01 -0.05 -0.04 2.02 2.04 1xa0A1 PRO 116 HG2 0.12 -0.03 -0.08 -0.04 2.03 2.01 1xa0A1 PRO 116 HG3 0.25 0.08 -0.13 -0.04 2.03 2.19 1xa0A1 PRO 116 HD2 -0.15 -0.02 0.10 -0.04 3.68 3.57 1xa0A1 PRO 116 HD3 -0.06 0.26 0.10 -0.04 3.65 3.91 1xa0A1 LYS 117 H 0.04 0.08 0.15 -0.55 8.42 8.13 1xa0A1 LYS 117 HA 0.03 0.00 0.54 -0.75 4.32 4.14 1xa0A1 LYS 117 HB2 0.03 -0.02 0.20 -0.04 1.87 2.04 1xa0A1 LYS 117 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 1xa0A1 LYS 117 HG2 0.02 -0.02 0.05 -0.04 1.46 1.47 1xa0A1 LYS 117 HG3 0.02 0.02 0.08 -0.04 1.46 1.54 1xa0A1 LYS 117 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 1xa0A1 LYS 117 HD3 0.02 -0.02 0.02 -0.04 1.68 1.65 1xa0A1 LYS 117 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 1xa0A1 LYS 117 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 1xa0A1 GLY 118 H 0.03 0.06 0.22 -0.55 8.43 8.20 1xa0A1 GLY 118 HA2 0.03 -0.07 0.32 -0.51 4.01 3.79 1xa0A1 GLY 118 HA3 0.05 0.32 0.88 -0.51 4.01 4.75 1xa0A1 LEU 119 H 0.04 0.39 0.13 -0.55 8.37 8.38 1xa0A1 LEU 119 HA 0.05 0.14 0.89 -0.75 4.35 4.68 1xa0A1 LEU 119 HB2 0.06 0.08 -0.06 -0.04 1.64 1.68 1xa0A1 LEU 119 HB3 0.07 -0.02 -0.13 -0.04 1.64 1.52 1xa0A1 LEU 119 HG 0.13 0.02 -0.43 -0.04 1.64 1.31 1xa0A1 LEU 119 HD13 0.34 -0.01 -0.25 -0.04 0.93 0.96 1xa0A1 LEU 119 HD23 0.12 0.07 -0.05 -0.04 0.89 0.98 1xa0A1 THR 120 H 0.02 0.13 0.11 -0.55 8.28 7.99 1xa0A1 THR 120 HA 0.02 0.18 0.70 -0.75 4.39 4.53 1xa0A1 THR 120 HB -0.01 -0.24 0.09 -0.04 4.32 4.13 1xa0A1 THR 120 HG23 0.03 -0.02 0.10 -0.04 1.22 1.28 1xa0A1 LEU 121 H 0.04 0.18 0.12 -0.55 8.37 8.16 1xa0A1 LEU 121 HA -0.01 0.15 0.42 -0.75 4.35 4.16 1xa0A1 LEU 121 HB2 0.16 -0.04 0.11 -0.04 1.64 1.82 1xa0A1 LEU 121 HB3 0.24 0.04 -0.13 -0.04 1.64 1.75 1xa0A1 LEU 121 HG -0.07 -0.04 -0.16 -0.04 1.64 1.33 1xa0A1 LEU 121 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.80 1xa0A1 LEU 121 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.75 1xa0A1 LYS 122 H -0.05 0.03 -0.17 -0.55 8.42 7.68 1xa0A1 LYS 122 HA -0.73 0.12 0.34 -0.75 4.32 3.29 1xa0A1 LYS 122 HB2 -0.44 -0.03 0.04 -0.04 1.87 1.40 1xa0A1 LYS 122 HB3 -0.21 -0.04 -0.02 -0.04 1.79 1.48 1xa0A1 LYS 122 HG2 -0.35 0.07 -0.17 -0.04 1.46 0.97 1xa0A1 LYS 122 HG3 -1.22 0.01 -0.04 -0.04 1.46 0.16 1xa0A1 LYS 122 HD2 -0.17 -0.01 -0.05 -0.04 1.69 1.42 1xa0A1 LYS 122 HD3 -0.13 -0.02 -0.07 -0.04 1.68 1.42 1xa0A1 LYS 122 HE2 -0.09 0.04 -0.13 -0.04 2.99 2.77 1xa0A1 LYS 122 HE3 -0.12 -0.01 -0.10 -0.04 2.99 2.72 1xa0A1 GLU 123 H -0.06 -0.09 -0.25 -0.55 8.60 7.66 1xa0A1 GLU 123 HA -0.01 0.07 0.38 -0.75 4.29 3.97 1xa0A1 GLU 123 HB2 0.02 -0.17 0.14 -0.04 2.09 2.04 1xa0A1 GLU 123 HB3 0.05 0.15 -0.01 -0.04 1.99 2.13 1xa0A1 GLU 123 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1xa0A1 GLU 123 HG3 -0.01 -0.10 0.02 -0.04 2.34 2.20 1xa0A1 ALA 124 H 0.01 0.39 -0.50 -0.55 8.40 7.75 1xa0A1 ALA 124 HA 0.23 0.06 0.20 -0.75 4.34 4.08 1xa0A1 ALA 124 HB3 -0.09 0.03 0.03 -0.04 1.41 1.35 1xa0A1 ALA 126 HA 0.03 -0.14 0.13 -0.75 4.34 3.60 1xa0A1 ALA 126 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 1xa0A1 ILE 127 H 0.12 0.53 -0.88 -0.55 8.25 7.47 1xa0A1 ILE 127 HA 0.05 0.01 0.55 -0.75 4.18 4.04 1xa0A1 ILE 127 HB 0.27 0.14 0.12 -0.04 1.89 2.38 1xa0A1 ILE 127 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 1xa0A1 ILE 127 HG13 0.07 -0.06 -0.05 -0.04 1.21 1.12 1xa0A1 ILE 127 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1xa0A1 ILE 127 HD13 0.15 0.05 -0.07 -0.04 0.88 0.97 1xa0A1 GLY 128 H 0.31 0.69 0.26 -0.55 8.43 9.14 1xa0A1 GLY 128 HA2 0.26 0.13 0.24 -0.51 4.01 4.12 1xa0A1 GLY 128 HA3 0.13 -0.05 0.23 -0.51 4.01 3.82 1xa0A1 THR 129 H 0.09 0.11 0.08 -0.55 8.28 8.01 1xa0A1 THR 129 HA 0.07 0.14 0.40 -0.75 4.39 4.24 1xa0A1 THR 129 HB 0.03 -0.09 0.10 -0.04 4.32 4.32 1xa0A1 THR 129 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1xa0A1 ALA 130 H 0.06 0.11 -0.14 -0.55 8.40 7.89 1xa0A1 ALA 130 HA 0.02 -0.05 0.36 -0.75 4.34 3.93 1xa0A1 ALA 130 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 1xa0A1 GLY 131 H 0.03 0.79 -0.20 -0.55 8.43 8.51 1xa0A1 GLY 131 HA2 -0.05 0.05 0.41 -0.51 4.01 3.91 1xa0A1 GLY 131 HA3 -0.04 0.09 0.19 -0.51 4.01 3.74 1xa0A1 PHE 132 H 0.01 0.59 -0.28 -0.55 8.34 8.11 1xa0A1 PHE 132 HA -0.47 0.05 0.36 -0.75 4.62 3.80 1xa0A1 PHE 132 HB2 -0.31 0.07 0.01 -0.04 3.15 2.88 1xa0A1 PHE 132 HB3 -0.14 0.03 0.08 -0.04 3.06 3.00 1xa0A1 PHE 132 HD2 -0.70 -0.02 -0.14 -0.04 7.28 6.37 1xa0A1 PHE 132 HE2 -0.15 0.05 0.01 -0.04 7.38 7.25 1xa0A1 PHE 132 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16 1xa0A1 THR 133 H 0.05 0.60 -0.21 -0.55 8.28 8.17 1xa0A1 THR 133 HA -0.01 -0.03 0.32 -0.75 4.39 3.92 1xa0A1 THR 133 HB -0.00 0.15 0.17 -0.04 4.32 4.60 1xa0A1 THR 133 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.05 1xa0A1 ALA 134 H -0.07 0.53 -0.13 -0.55 8.40 8.18 1xa0A1 ALA 134 HA -0.08 -0.05 0.38 -0.75 4.34 3.84 1xa0A1 ALA 134 HB3 -0.07 0.04 0.06 -0.04 1.41 1.39 1xa0A1 ALA 135 H -0.20 0.84 -0.03 -0.55 8.40 8.47 1xa0A1 ALA 135 HA -0.14 0.07 0.32 -0.75 4.34 3.83 1xa0A1 ALA 135 HB3 -0.33 0.01 0.04 -0.04 1.41 1.09 1xa0A1 LEU 136 H -0.39 0.67 -0.14 -0.55 8.37 7.96 1xa0A1 LEU 136 HA -0.24 -0.01 0.38 -0.75 4.35 3.73 1xa0A1 LEU 136 HB2 -0.59 0.08 0.08 -0.04 1.64 1.17 1xa0A1 LEU 136 HB3 -0.19 0.05 0.03 -0.04 1.64 1.48 1xa0A1 LEU 136 HG -0.08 -0.02 -0.12 -0.04 1.64 1.38 1xa0A1 LEU 136 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.70 1xa0A1 LEU 136 HD23 -0.00 -0.03 -0.11 -0.04 0.89 0.70 1xa0A1 SER 137 H -0.12 0.50 -0.30 -0.55 8.46 8.00 1xa0A1 SER 137 HA -0.05 -0.04 0.32 -0.75 4.49 3.96 1xa0A1 SER 137 HB2 -0.09 0.18 0.12 -0.04 3.95 4.13 1xa0A1 SER 137 HB3 -0.07 -0.09 0.01 -0.04 3.93 3.73 1xa0A1 ILE 138 H -0.08 0.55 -0.10 -0.55 8.25 8.06 1xa0A1 ILE 138 HA -0.10 0.02 0.44 -0.75 4.18 3.79 1xa0A1 ILE 138 HB -0.06 0.09 0.12 -0.04 1.89 2.00 1xa0A1 ILE 138 HG12 -0.15 -0.04 -0.02 -0.04 1.49 1.24 1xa0A1 ILE 138 HG13 -0.10 0.02 0.05 -0.04 1.21 1.13 1xa0A1 ILE 138 HG23 -0.05 0.00 -0.10 -0.04 0.93 0.74 1xa0A1 ILE 138 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.72 1xa0A1 HIS 139 H 0.02 0.66 -0.12 -0.55 8.41 8.43 1xa0A1 HIS 139 HA -0.04 0.02 0.34 -0.75 4.63 4.19 1xa0A1 HIS 139 HB2 -0.12 0.10 0.08 -0.04 3.26 3.28 1xa0A1 HIS 139 HB3 -0.10 0.08 0.16 -0.04 3.20 3.30 1xa0A1 HIS 139 HD2 -0.04 0.00 -0.17 -0.04 6.97 6.72 1xa0A1 HIS 139 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 1xa0A1 ARG 140 H 0.04 0.71 -0.11 -0.55 8.46 8.55 1xa0A1 ARG 140 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1xa0A1 ARG 140 HB2 0.02 0.23 0.12 -0.04 1.90 2.23 1xa0A1 ARG 140 HB3 -0.01 0.03 -0.02 -0.04 1.80 1.77 1xa0A1 ARG 140 HG2 0.02 -0.04 -0.07 -0.04 1.67 1.54 1xa0A1 ARG 140 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 1xa0A1 ARG 140 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1xa0A1 ARG 140 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 1xa0A1 LEU 141 H -0.04 0.50 -0.25 -0.55 8.37 8.04 1xa0A1 LEU 141 HA -0.02 0.02 0.39 -0.75 4.35 3.98 1xa0A1 LEU 141 HB2 -0.07 0.11 0.12 -0.04 1.64 1.75 1xa0A1 LEU 141 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.49 1xa0A1 LEU 141 HG -0.07 0.10 0.02 -0.04 1.64 1.65 1xa0A1 LEU 141 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1xa0A1 LEU 141 HD23 -0.08 -0.03 -0.18 -0.04 0.89 0.56 1xa0A1 GLU 142 H -0.05 0.58 -0.19 -0.55 8.60 8.39 1xa0A1 GLU 142 HA 0.02 0.08 0.48 -0.75 4.29 4.11 1xa0A1 GLU 142 HB2 -0.09 0.07 0.17 -0.04 2.09 2.21 1xa0A1 GLU 142 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.90 1xa0A1 GLU 142 HG2 0.11 0.22 0.03 -0.04 2.34 2.66 1xa0A1 GLU 142 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1xa0A1 GLU 143 H -0.11 0.47 -0.09 -0.55 8.60 8.32 1xa0A1 GLU 143 HA -0.06 0.06 0.53 -0.75 4.29 4.06 1xa0A1 GLU 143 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.03 1xa0A1 GLU 143 HB3 -0.13 -0.06 0.09 -0.04 1.99 1.85 1xa0A1 GLU 143 HG2 -0.19 0.33 0.14 -0.04 2.34 2.58 1xa0A1 GLU 143 HG3 -0.03 0.06 0.01 -0.04 2.34 2.35 1xa0A1 HIS 144 H 0.07 0.26 -0.71 -0.55 8.41 7.49 1xa0A1 HIS 144 HA -0.02 0.07 0.72 -0.75 4.63 4.64 1xa0A1 HIS 144 HB2 -0.02 0.05 0.07 -0.04 3.26 3.32 1xa0A1 HIS 144 HB3 -0.02 0.10 0.09 -0.04 3.20 3.33 1xa0A1 HIS 144 HD2 -0.01 -0.08 -0.03 -0.04 6.97 6.81 1xa0A1 HIS 144 HE1 -0.02 0.08 0.05 -0.04 7.75 7.83 1xa0A1 GLY 145 H 0.04 0.35 -0.41 -0.55 8.43 7.87 1xa0A1 GLY 145 HA2 0.03 -0.07 0.23 -0.51 4.01 3.69 1xa0A1 GLY 145 HA3 0.08 0.22 0.92 -0.51 4.01 4.71 1xa0A1 LEU 146 H 0.06 0.38 0.04 -0.55 8.37 8.30 1xa0A1 LEU 146 HA 0.09 0.09 0.52 -0.75 4.35 4.30 1xa0A1 LEU 146 HB2 0.03 0.05 -0.10 -0.04 1.64 1.58 1xa0A1 LEU 146 HB3 0.04 -0.09 -0.28 -0.04 1.64 1.27 1xa0A1 LEU 146 HG 0.27 -0.02 -0.45 -0.04 1.64 1.40 1xa0A1 LEU 146 HD13 0.11 0.01 -0.17 -0.04 0.93 0.84 1xa0A1 LEU 146 HD23 -0.24 -0.02 -0.16 -0.04 0.89 0.42 1xa0A1 THR 147 H 0.12 0.29 0.27 -0.55 8.28 8.41 1xa0A1 THR 147 HA 0.07 0.19 0.59 -0.75 4.39 4.48 1xa0A1 THR 147 HB -0.03 -0.06 0.12 -0.04 4.32 4.30 1xa0A1 THR 147 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1xa0A1 PRO 148 HA -0.19 0.09 0.46 -0.51 4.44 4.29 1xa0A1 PRO 148 HB2 -0.21 -0.03 -0.00 -0.04 2.28 1.99 1xa0A1 PRO 148 HB3 -0.34 0.20 -0.11 -0.04 2.02 1.73 1xa0A1 PRO 148 HG2 -0.40 0.14 0.04 -0.04 2.03 1.76 1xa0A1 PRO 148 HG3 -1.39 0.05 -0.13 -0.04 2.03 0.52 1xa0A1 PRO 148 HD2 -0.21 0.06 0.20 -0.04 3.68 3.69 1xa0A1 PRO 148 HD3 -0.42 0.17 0.12 -0.04 3.65 3.48 1xa0A1 GLU 149 H -0.04 0.06 -0.37 -0.55 8.60 7.70 1xa0A1 GLU 149 HA -0.01 0.16 0.54 -0.75 4.29 4.22 1xa0A1 GLU 149 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1xa0A1 GLU 149 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 1xa0A1 GLU 149 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 1xa0A1 GLU 149 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1xa0A1 ARG 150 H 0.06 0.43 -0.28 -0.55 8.46 8.12 1xa0A1 ARG 150 HA 0.04 0.07 0.58 -0.75 4.34 4.27 1xa0A1 ARG 150 HB2 0.10 0.10 0.10 -0.04 1.90 2.15 1xa0A1 ARG 150 HB3 0.07 0.05 0.09 -0.04 1.80 1.96 1xa0A1 ARG 150 HG2 0.04 -0.14 -0.02 -0.04 1.67 1.51 1xa0A1 ARG 150 HG3 0.07 -0.15 0.17 -0.04 1.67 1.72 1xa0A1 ARG 150 HD2 0.06 0.20 0.03 -0.04 3.22 3.46 1xa0A1 ARG 150 HD3 0.06 0.04 0.04 -0.04 3.22 3.31 1xa0A1 GLY 151 H 0.08 0.21 -0.13 -0.55 8.43 8.04 1xa0A1 GLY 151 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 1xa0A1 GLY 151 HA3 0.06 0.28 0.95 -0.51 4.01 4.79 1xa0A1 PRO 152 HA 0.14 0.22 0.56 -0.51 4.44 4.85 1xa0A1 PRO 152 HB2 0.28 -0.06 -0.11 -0.04 2.28 2.35 1xa0A1 PRO 152 HB3 0.12 -0.04 0.03 -0.04 2.02 2.09 1xa0A1 PRO 152 HG2 0.09 0.07 -0.01 -0.04 2.03 2.14 1xa0A1 PRO 152 HG3 0.04 -0.04 0.06 -0.04 2.03 2.05 1xa0A1 PRO 152 HD2 0.04 0.40 0.38 -0.04 3.68 4.46 1xa0A1 PRO 152 HD3 0.04 0.05 0.25 -0.04 3.65 3.95 1xa0A1 VAL 153 H 0.10 0.60 0.40 -0.55 8.24 8.79 1xa0A1 VAL 153 HA 0.04 0.28 1.05 -0.75 4.13 4.75 1xa0A1 VAL 153 HB -0.10 -0.02 0.07 -0.04 2.12 2.04 1xa0A1 VAL 153 HG13 -0.19 -0.01 -0.31 -0.04 0.97 0.43 1xa0A1 VAL 153 HG23 -0.10 0.02 -0.14 -0.04 0.95 0.68 1xa0A1 LEU 154 H -0.26 0.52 0.38 -0.55 8.37 8.46 1xa0A1 LEU 154 HA -0.37 0.25 0.79 -0.75 4.35 4.27 1xa0A1 LEU 154 HB2 -2.34 0.03 0.05 -0.04 1.64 -0.66 1xa0A1 LEU 154 HB3 -0.90 -0.01 0.18 -0.04 1.64 0.86 1xa0A1 LEU 154 HG -0.60 -0.10 -0.26 -0.04 1.64 0.64 1xa0A1 LEU 154 HD13 -0.48 0.02 -0.14 -0.04 0.93 0.28 1xa0A1 LEU 154 HD23 -1.74 -0.01 -0.10 -0.04 0.89 -1.01 1xa0A1 VAL 155 H -0.22 0.55 0.43 -0.55 8.24 8.45 1xa0A1 VAL 155 HA -0.18 0.21 0.90 -0.75 4.13 4.31 1xa0A1 VAL 155 HB -0.11 -0.02 0.17 -0.04 2.12 2.12 1xa0A1 VAL 155 HG13 -0.09 -0.02 -0.08 -0.04 0.97 0.75 1xa0A1 VAL 155 HG23 -0.12 0.05 -0.27 -0.04 0.95 0.57 1xa0A1 THR 156 H -0.13 0.39 0.33 -0.55 8.28 8.31 1xa0A1 THR 156 HA -0.12 0.20 0.74 -0.75 4.39 4.45 1xa0A1 THR 156 HB -0.10 -0.03 0.01 -0.04 4.32 4.15 1xa0A1 THR 156 HG23 -0.22 0.03 -0.16 -0.04 1.22 0.83 1xa0A1 GLY 157 H -0.08 0.12 0.09 -0.55 8.43 8.01 1xa0A1 GLY 157 HA2 -0.05 0.22 0.92 -0.51 4.01 4.58 1xa0A1 GLY 157 HA3 -0.05 -0.04 0.41 -0.51 4.01 3.82 1xa0A1 ALA 158 H -0.04 0.60 -0.60 -0.55 8.40 7.81 1xa0A1 ALA 158 HA -0.02 0.04 -0.09 -0.75 4.34 3.52 1xa0A1 ALA 158 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 1xa0A1 THR 159 H 0.03 0.03 -0.11 -0.55 8.28 7.68 1xa0A1 THR 159 HA 0.20 0.27 1.11 -0.75 4.39 5.22 1xa0A1 THR 159 HB -0.05 0.01 0.13 -0.04 4.32 4.37 1xa0A1 THR 159 HG23 0.09 -0.00 -0.01 -0.04 1.22 1.25 1xa0A1 GLY 160 H 0.00 0.09 -0.15 -0.55 8.43 7.83 1xa0A1 GLY 160 HA2 0.00 0.24 0.56 -0.51 4.01 4.30 1xa0A1 GLY 160 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 1xa0A1 GLY 161 H 0.02 0.07 0.21 -0.55 8.43 8.19 1xa0A1 GLY 161 HA2 0.04 0.34 0.34 -0.51 4.01 4.22 1xa0A1 GLY 161 HA3 0.03 -0.04 0.41 -0.51 4.01 3.90 1xa0A1 VAL 162 H 0.00 0.04 0.06 -0.55 8.24 7.79 1xa0A1 VAL 162 HA -0.01 0.17 0.31 -0.75 4.13 3.84 1xa0A1 VAL 162 HB -0.03 -0.04 0.07 -0.04 2.12 2.09 1xa0A1 VAL 162 HG13 -0.04 0.03 -0.14 -0.04 0.97 0.78 1xa0A1 VAL 162 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.02 1xa0A1 GLY 163 H -0.02 0.02 -0.39 -0.55 8.43 7.49 1xa0A1 GLY 163 HA2 -0.05 -0.03 0.17 -0.51 4.01 3.60 1xa0A1 GLY 163 HA3 -0.02 0.33 -0.06 -0.51 4.01 3.75 1xa0A1 SER 164 H 0.03 0.57 -0.21 -0.55 8.46 8.31 1xa0A1 SER 164 HA -0.00 0.06 0.43 -0.75 4.49 4.23 1xa0A1 SER 164 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 1xa0A1 SER 164 HB3 0.06 -0.06 -0.00 -0.04 3.93 3.89 1xa0A1 LEU 165 H -0.00 0.39 -0.31 -0.55 8.37 7.90 1xa0A1 LEU 165 HA -0.02 0.00 0.32 -0.75 4.35 3.90 1xa0A1 LEU 165 HB2 -0.02 0.02 0.05 -0.04 1.64 1.65 1xa0A1 LEU 165 HB3 -0.03 -0.00 0.00 -0.04 1.64 1.57 1xa0A1 LEU 165 HG 0.01 0.04 0.00 -0.04 1.64 1.66 1xa0A1 LEU 165 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1xa0A1 LEU 165 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1xa0A1 ALA 166 H -0.04 0.38 -0.26 -0.55 8.40 7.94 1xa0A1 ALA 166 HA -0.07 0.04 0.32 -0.75 4.34 3.89 1xa0A1 ALA 166 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.31 1xa0A1 VAL 167 H -0.05 0.48 -0.12 -0.55 8.24 8.00 1xa0A1 VAL 167 HA -0.06 -0.04 0.28 -0.75 4.13 3.55 1xa0A1 VAL 167 HB -0.07 0.13 0.13 -0.04 2.12 2.27 1xa0A1 VAL 167 HG13 -0.06 0.03 -0.30 -0.04 0.97 0.60 1xa0A1 VAL 167 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.82 1xa0A1 SER 168 H -0.05 0.39 -0.22 -0.55 8.46 8.04 1xa0A1 SER 168 HA -0.04 0.23 0.29 -0.75 4.49 4.22 1xa0A1 SER 168 HB2 -0.05 0.04 0.13 -0.04 3.95 4.03 1xa0A1 SER 168 HB3 -0.03 0.12 0.15 -0.04 3.93 4.14 1xa0A1 LEU 170 HA 0.11 -0.13 0.31 -0.75 4.35 3.89 1xa0A1 LEU 170 HB2 -0.05 0.08 0.01 -0.04 1.64 1.65 1xa0A1 LEU 170 HB3 -0.08 -0.12 -0.09 -0.04 1.64 1.31 1xa0A1 LEU 170 HG -0.12 0.09 0.06 -0.04 1.64 1.63 1xa0A1 LEU 170 HD13 -0.14 -0.04 -0.24 -0.04 0.93 0.46 1xa0A1 LEU 170 HD23 -0.48 -0.03 -0.07 -0.04 0.89 0.27 1xa0A1 ALA 171 H 0.01 0.87 -0.51 -0.55 8.40 8.23 1xa0A1 ALA 171 HA 0.06 0.12 0.48 -0.75 4.34 4.24 1xa0A1 ALA 171 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1xa0A1 LYS 172 H 0.02 0.65 0.24 -0.55 8.42 8.79 1xa0A1 LYS 172 HA 0.01 0.03 0.54 -0.75 4.32 4.15 1xa0A1 LYS 172 HB2 0.01 0.11 -0.01 -0.04 1.87 1.95 1xa0A1 LYS 172 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1xa0A1 LYS 172 HG2 -0.00 -0.10 0.02 -0.04 1.46 1.34 1xa0A1 LYS 172 HG3 -0.00 0.10 0.07 -0.04 1.46 1.59 1xa0A1 LYS 172 HD2 -0.01 -0.16 0.00 -0.04 1.69 1.48 1xa0A1 LYS 172 HD3 0.00 0.14 -0.04 -0.04 1.68 1.74 1xa0A1 LYS 172 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1xa0A1 LYS 172 HE3 -0.00 -0.11 -0.02 -0.04 2.99 2.83 1xa0A1 ARG 173 H 0.09 0.23 -0.34 -0.55 8.46 7.88 1xa0A1 ARG 173 HA 0.02 0.08 0.59 -0.75 4.34 4.27 1xa0A1 ARG 173 HB2 0.28 0.10 0.11 -0.04 1.90 2.36 1xa0A1 ARG 173 HB3 0.11 -0.08 0.03 -0.04 1.80 1.81 1xa0A1 ARG 173 HG2 0.08 0.13 0.01 -0.04 1.67 1.85 1xa0A1 ARG 173 HG3 0.20 -0.06 0.01 -0.04 1.67 1.77 1xa0A1 ARG 173 HD2 0.02 -0.03 0.12 -0.04 3.22 3.30 1xa0A1 ARG 173 HD3 0.04 0.12 0.05 -0.04 3.22 3.39 1xa0A1 GLY 174 H 0.02 0.36 -0.52 -0.55 8.43 7.74 1xa0A1 GLY 174 HA2 -0.03 0.03 0.27 -0.51 4.01 3.78 1xa0A1 GLY 174 HA3 -0.10 0.03 0.66 -0.51 4.01 4.09 1xa0A1 TYR 175 H 0.13 0.44 -0.02 -0.55 8.29 8.29 1xa0A1 TYR 175 HA 0.00 0.04 0.56 -0.75 4.56 4.41 1xa0A1 TYR 175 HB2 -0.01 0.12 -0.12 -0.04 3.06 3.01 1xa0A1 TYR 175 HB3 0.00 0.00 -0.16 -0.04 2.98 2.78 1xa0A1 TYR 175 HD2 -0.00 0.12 -0.01 -0.04 7.15 7.22 1xa0A1 TYR 175 HE2 -0.01 0.01 -0.34 -0.04 6.85 6.47 1xa0A1 THR 176 H 0.14 0.20 0.16 -0.55 8.28 8.23 1xa0A1 THR 176 HA 0.06 0.11 0.73 -0.75 4.39 4.54 1xa0A1 THR 176 HB 0.09 -0.03 0.18 -0.04 4.32 4.52 1xa0A1 THR 176 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 1xa0A1 VAL 177 H 0.04 0.23 0.18 -0.55 8.24 8.14 1xa0A1 VAL 177 HA 0.03 0.27 1.08 -0.75 4.13 4.75 1xa0A1 VAL 177 HB 0.00 -0.01 0.04 -0.04 2.12 2.12 1xa0A1 VAL 177 HG13 -0.05 -0.01 -0.25 -0.04 0.97 0.62 1xa0A1 VAL 177 HG23 0.01 0.08 -0.29 -0.04 0.95 0.71 1xa0A1 GLU 178 H 0.01 0.64 0.23 -0.55 8.60 8.93 1xa0A1 GLU 178 HA 0.03 0.20 0.94 -0.75 4.29 4.70 1xa0A1 GLU 178 HB2 0.12 -0.04 -0.01 -0.04 2.09 2.12 1xa0A1 GLU 178 HB3 0.14 -0.02 -0.07 -0.04 1.99 2.00 1xa0A1 GLU 178 HG2 0.12 -0.00 -0.17 -0.04 2.34 2.25 1xa0A1 GLU 178 HG3 0.22 0.02 -0.23 -0.04 2.34 2.30 1xa0A1 ALA 179 H -0.04 0.68 0.35 -0.55 8.40 8.84 1xa0A1 ALA 179 HA -0.10 0.20 1.15 -0.75 4.34 4.84 1xa0A1 ALA 179 HB3 -0.05 -0.00 0.00 -0.04 1.41 1.32 1xa0A1 SER 180 H -0.09 0.66 0.43 -0.55 8.46 8.91 1xa0A1 SER 180 HA -0.04 0.16 1.07 -0.75 4.49 4.93 1xa0A1 SER 180 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.85 1xa0A1 SER 180 HB3 -0.13 -0.01 0.01 -0.04 3.93 3.76 1xa0A1 THR 181 H 0.01 0.54 0.30 -0.55 8.28 8.58 1xa0A1 THR 181 HA -0.00 0.17 0.70 -0.75 4.39 4.50 1xa0A1 THR 181 HB 0.04 0.05 -0.19 -0.04 4.32 4.17 1xa0A1 THR 181 HG23 0.11 -0.01 -0.15 -0.04 1.22 1.13 1xa0A1 GLY 182 H 0.01 0.16 0.18 -0.55 8.43 8.23 1xa0A1 GLY 182 HA2 0.02 0.14 0.90 -0.51 4.01 4.55 1xa0A1 GLY 182 HA3 0.00 0.06 0.37 -0.51 4.01 3.93 1xa0A1 LYS 183 H 0.03 0.05 -0.05 -0.55 8.42 7.90 1xa0A1 LYS 183 HA -0.01 0.21 1.06 -0.75 4.32 4.83 1xa0A1 LYS 183 HB2 -0.01 0.10 -0.02 -0.04 1.87 1.90 1xa0A1 LYS 183 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 1xa0A1 LYS 183 HG2 -0.01 -0.04 -0.15 -0.04 1.46 1.22 1xa0A1 LYS 183 HG3 0.00 -0.13 0.08 -0.04 1.46 1.37 1xa0A1 LYS 183 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.58 1xa0A1 LYS 183 HD3 -0.03 0.07 -0.02 -0.04 1.68 1.67 1xa0A1 LYS 183 HE2 -0.02 0.16 0.02 -0.04 2.99 3.11 1xa0A1 LYS 183 HE3 -0.02 -0.17 0.00 -0.04 2.99 2.76 1xa0A1 ALA 184 H -0.04 0.16 0.11 -0.55 8.40 8.09 1xa0A1 ALA 184 HA -0.26 0.04 0.49 -0.75 4.34 3.86 1xa0A1 ALA 184 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 1xa0A1 ALA 185 H -0.23 0.13 0.16 -0.55 8.40 7.92 1xa0A1 ALA 185 HA -0.06 0.00 0.36 -0.75 4.34 3.89 1xa0A1 ALA 185 HB3 -0.04 0.10 0.04 -0.04 1.41 1.46 1xa0A1 GLU 186 H -0.03 0.07 -0.54 -0.55 8.60 7.56 1xa0A1 GLU 186 HA 0.05 0.23 0.84 -0.75 4.29 4.66 1xa0A1 GLU 186 HB2 0.10 0.29 0.02 -0.04 2.09 2.46 1xa0A1 GLU 186 HB3 0.12 -0.05 0.04 -0.04 1.99 2.05 1xa0A1 GLU 186 HG2 -0.02 0.11 -0.19 -0.04 2.34 2.20 1xa0A1 GLU 186 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.19 1xa0A1 HIS 187 H 0.13 -0.04 -0.04 -0.55 8.41 7.91 1xa0A1 HIS 187 HA 0.05 0.14 0.34 -0.75 4.63 4.40 1xa0A1 HIS 187 HB2 0.03 -0.07 0.09 -0.04 3.26 3.26 1xa0A1 HIS 187 HB3 0.03 0.12 -0.04 -0.04 3.20 3.26 1xa0A1 HIS 187 HD2 0.02 0.06 -0.02 -0.04 6.97 6.98 1xa0A1 HIS 187 HE1 0.01 0.06 -0.20 -0.04 7.75 7.57 1xa0A1 ASP 188 H 0.13 0.08 -0.17 -0.55 8.40 7.89 1xa0A1 ASP 188 HA 0.07 0.11 0.33 -0.75 4.63 4.40 1xa0A1 ASP 188 HB2 0.08 -0.02 0.01 -0.04 2.71 2.75 1xa0A1 ASP 188 HB3 0.06 0.09 -0.07 -0.04 2.70 2.74 1xa0A1 TYR 189 H 0.21 0.06 -0.37 -0.55 8.29 7.64 1xa0A1 TYR 189 HA 0.01 0.08 0.38 -0.75 4.56 4.28 1xa0A1 TYR 189 HB2 0.02 -0.02 0.08 -0.04 3.06 3.09 1xa0A1 TYR 189 HB3 0.03 0.17 0.09 -0.04 2.98 3.22 1xa0A1 TYR 189 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.09 1xa0A1 TYR 189 HE2 -0.00 0.13 0.08 -0.04 6.85 7.02 1xa0A1 LEU 190 H 0.15 0.35 -0.23 -0.55 8.37 8.09 1xa0A1 LEU 190 HA -0.16 0.07 0.30 -0.75 4.35 3.80 1xa0A1 LEU 190 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 1xa0A1 LEU 190 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.49 1xa0A1 LEU 190 HG 0.21 0.11 -0.05 -0.04 1.64 1.88 1xa0A1 LEU 190 HD13 0.04 -0.06 -0.25 -0.04 0.93 0.63 1xa0A1 LEU 190 HD23 0.03 -0.00 -0.19 -0.04 0.89 0.69 1xa0A1 ARG 191 H 0.01 0.39 -0.24 -0.55 8.46 8.06 1xa0A1 ARG 191 HA -0.03 0.26 0.48 -0.75 4.34 4.30 1xa0A1 ARG 191 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 1xa0A1 ARG 191 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.70 1xa0A1 ARG 191 HG2 -0.00 0.11 0.03 -0.04 1.67 1.77 1xa0A1 ARG 191 HG3 -0.01 -0.01 -0.11 -0.04 1.67 1.51 1xa0A1 ARG 191 HD2 0.02 -0.08 -0.05 -0.04 3.22 3.08 1xa0A1 ARG 191 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1xa0A1 VAL 192 H -0.05 0.42 -0.18 -0.55 8.24 7.88 1xa0A1 VAL 192 HA -0.04 0.01 0.40 -0.75 4.13 3.76 1xa0A1 VAL 192 HB -0.13 0.17 0.12 -0.04 2.12 2.24 1xa0A1 VAL 192 HG13 -0.03 -0.03 -0.03 -0.04 0.97 0.84 1xa0A1 VAL 192 HG23 0.01 0.11 0.04 -0.04 0.95 1.07 1xa0A1 LEU 193 H -0.19 0.33 -0.26 -0.55 8.37 7.71 1xa0A1 LEU 193 HA -0.12 0.03 0.51 -0.75 4.35 4.02 1xa0A1 LEU 193 HB2 -0.19 0.07 0.05 -0.04 1.64 1.53 1xa0A1 LEU 193 HB3 -0.14 -0.03 0.07 -0.04 1.64 1.49 1xa0A1 LEU 193 HG -0.64 0.17 0.01 -0.04 1.64 1.14 1xa0A1 LEU 193 HD13 -0.35 0.01 0.01 -0.04 0.93 0.55 1xa0A1 LEU 193 HD23 -0.20 0.00 -0.12 -0.04 0.89 0.53 1xa0A1 GLY 194 H -0.06 0.29 -0.79 -0.55 8.43 7.33 1xa0A1 GLY 194 HA2 -0.02 0.03 0.20 -0.51 4.01 3.70 1xa0A1 GLY 194 HA3 -0.03 0.14 0.71 -0.51 4.01 4.33 1xa0A1 ALA 195 H -0.05 0.39 0.02 -0.55 8.40 8.21 1xa0A1 ALA 195 HA -0.02 0.04 0.48 -0.75 4.34 4.09 1xa0A1 ALA 195 HB3 -0.04 -0.03 -0.15 -0.04 1.41 1.16 1xa0A1 LYS 196 H 0.01 0.33 0.39 -0.55 8.42 8.59 1xa0A1 LYS 196 HA 0.00 0.07 0.50 -0.75 4.32 4.14 1xa0A1 LYS 196 HB2 0.03 -0.01 0.24 -0.04 1.87 2.09 1xa0A1 LYS 196 HB3 0.02 -0.06 -0.01 -0.04 1.79 1.70 1xa0A1 LYS 196 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1xa0A1 LYS 196 HG3 0.01 -0.03 0.09 -0.04 1.46 1.48 1xa0A1 LYS 196 HD2 0.02 0.06 0.15 -0.04 1.69 1.88 1xa0A1 LYS 196 HD3 0.02 -0.01 0.06 -0.04 1.68 1.71 1xa0A1 LYS 196 HE2 0.00 -0.09 0.00 -0.04 2.99 2.87 1xa0A1 LYS 196 HE3 0.00 0.14 -0.03 -0.04 2.99 3.06 1xa0A1 GLU 197 H 0.01 0.38 0.18 -0.55 8.60 8.62 1xa0A1 GLU 197 HA -0.01 0.17 0.81 -0.75 4.29 4.50 1xa0A1 GLU 197 HB2 0.04 -0.05 -0.08 -0.04 2.09 1.96 1xa0A1 GLU 197 HB3 0.01 0.00 0.06 -0.04 1.99 2.03 1xa0A1 GLU 197 HG2 0.02 0.01 -0.54 -0.04 2.34 1.79 1xa0A1 GLU 197 HG3 0.05 0.01 -0.11 -0.04 2.34 2.25 1xa0A1 VAL 198 H -0.08 0.21 0.14 -0.55 8.24 7.97 1xa0A1 VAL 198 HA -0.10 0.32 1.03 -0.75 4.13 4.63 1xa0A1 VAL 198 HB -0.42 -0.07 0.05 -0.04 2.12 1.63 1xa0A1 VAL 198 HG13 -0.41 -0.03 -0.17 -0.04 0.97 0.32 1xa0A1 VAL 198 HG23 -0.09 0.03 -0.21 -0.04 0.95 0.64 1xa0A1 LEU 199 H -0.08 0.71 0.40 -0.55 8.37 8.86 1xa0A1 LEU 199 HA -0.02 0.16 1.02 -0.75 4.35 4.76 1xa0A1 LEU 199 HB2 0.01 -0.08 0.01 -0.04 1.64 1.53 1xa0A1 LEU 199 HB3 0.06 0.10 -0.03 -0.04 1.64 1.73 1xa0A1 LEU 199 HG 0.05 -0.03 -0.32 -0.04 1.64 1.30 1xa0A1 LEU 199 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 1xa0A1 LEU 199 HD23 0.09 0.03 -0.14 -0.04 0.89 0.83 1xa0A1 ALA 200 H 0.04 0.16 0.14 -0.55 8.40 8.20 1xa0A1 ALA 200 HA 0.11 0.05 0.61 -0.75 4.34 4.36 1xa0A1 ALA 200 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 1xa0A1 ARG 201 H 0.04 0.15 0.19 -0.55 8.46 8.29 1xa0A1 ARG 201 HA 0.02 -0.02 0.24 -0.75 4.34 3.83 1xa0A1 ARG 201 HB2 0.02 0.01 0.22 -0.04 1.90 2.10 1xa0A1 ARG 201 HB3 0.01 -0.01 0.04 -0.04 1.80 1.80 1xa0A1 ARG 201 HG2 -0.00 -0.02 -0.07 -0.04 1.67 1.54 1xa0A1 ARG 201 HG3 -0.00 0.04 -0.19 -0.04 1.67 1.48 1xa0A1 ARG 201 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 1xa0A1 ARG 201 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 1xa0A1 GLU 202 H 0.03 0.27 0.06 -0.55 8.60 8.41 1xa0A1 GLU 202 HA 0.02 0.03 0.15 -0.75 4.29 3.74 1xa0A1 GLU 202 HB2 0.02 -0.01 0.18 -0.04 2.09 2.25 1xa0A1 GLU 202 HB3 0.03 0.14 -0.35 -0.04 1.99 1.77 1xa0A1 GLU 202 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1xa0A1 GLU 202 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1xa0A1 LEU 212 HA -0.07 -0.05 0.18 -0.75 4.35 3.66 1xa0A1 LEU 212 HB2 -0.13 -0.06 -0.13 -0.04 1.64 1.28 1xa0A1 LEU 212 HB3 -0.09 0.05 0.01 -0.04 1.64 1.57 1xa0A1 LEU 212 HG -0.09 -0.03 0.12 -0.04 1.64 1.60 1xa0A1 LEU 212 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.74 1xa0A1 LEU 212 HD23 -0.06 0.00 0.02 -0.04 0.89 0.81 1xa0A1 ASP 213 H -0.07 0.22 0.02 -0.55 8.40 8.02 1xa0A1 ASP 213 HA -0.08 0.07 0.57 -0.75 4.63 4.44 1xa0A1 ASP 213 HB2 -0.04 -0.02 0.08 -0.04 2.71 2.69 1xa0A1 ASP 213 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1xa0A1 LYS 214 H -0.11 0.13 0.02 -0.55 8.42 7.90 1xa0A1 LYS 214 HA -0.09 0.17 0.36 -0.75 4.32 4.01 1xa0A1 LYS 214 HB2 -0.05 0.01 -0.79 -0.04 1.87 1.01 1xa0A1 LYS 214 HB3 -0.04 0.05 0.14 -0.04 1.79 1.89 1xa0A1 LYS 214 HG2 -0.03 0.06 0.06 -0.04 1.46 1.50 1xa0A1 LYS 214 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 1xa0A1 LYS 214 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1xa0A1 LYS 214 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.56 1xa0A1 LYS 214 HE2 -0.02 0.04 0.00 -0.04 2.99 2.97 1xa0A1 LYS 214 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1xa0A1 GLN 215 H -0.16 -0.05 -0.28 -0.55 8.47 7.43 1xa0A1 GLN 215 HA -0.14 0.00 -0.36 -0.75 4.36 3.11 1xa0A1 GLN 215 HB2 -0.03 0.05 -0.13 -0.04 2.15 1.99 1xa0A1 GLN 215 HB3 -0.04 0.39 0.36 -0.04 2.02 2.69 1xa0A1 GLN 215 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.16 1xa0A1 GLN 215 HG3 -0.06 -0.00 0.15 -0.04 2.39 2.43 1xa0A1 GLN 215 HE21 0.01 -0.03 0.05 -0.04 6.97 6.95 1xa0A1 GLN 215 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 1xa0A1 ARG 216 H -0.41 0.22 0.07 -0.55 8.46 7.78 1xa0A1 ARG 216 HA -0.26 0.09 0.20 -0.75 4.34 3.61 1xa0A1 ARG 216 HB2 -0.58 -0.15 0.00 -0.04 1.90 1.14 1xa0A1 ARG 216 HB3 -1.46 0.01 0.08 -0.04 1.80 0.39 1xa0A1 ARG 216 HG2 -0.33 0.06 -0.04 -0.04 1.67 1.32 1xa0A1 ARG 216 HG3 -0.29 -0.03 -0.02 -0.04 1.67 1.29 1xa0A1 ARG 216 HD2 -0.47 0.00 -0.11 -0.04 3.22 2.60 1xa0A1 ARG 216 HD3 -0.15 -0.03 -0.05 -0.04 3.22 2.96 1xa0A1 TRP 217 H -0.41 0.47 0.23 -0.55 7.97 7.71 1xa0A1 TRP 217 HA -0.01 0.19 0.69 -0.75 4.62 4.74 1xa0A1 TRP 217 HB2 -0.03 0.01 -0.09 -0.04 3.23 3.08 1xa0A1 TRP 217 HB3 -0.03 0.09 0.04 -0.04 3.23 3.29 1xa0A1 TRP 217 HD1 -0.02 0.09 -0.33 -0.04 7.22 6.93 1xa0A1 TRP 217 HE1 -0.02 -0.04 -0.14 -0.04 10.20 9.95 1xa0A1 TRP 217 HE3 -0.04 0.17 -0.01 -0.04 7.59 7.67 1xa0A1 TRP 217 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.26 1xa0A1 TRP 217 HZ3 -0.04 0.02 -0.02 -0.04 7.13 7.05 1xa0A1 TRP 217 HH2 -0.02 -0.00 -0.09 -0.04 7.19 7.03 1xa0A1 ALA 218 H 0.18 0.51 0.17 -0.55 8.40 8.71 1xa0A1 ALA 218 HA 0.08 0.15 0.56 -0.75 4.34 4.37 1xa0A1 ALA 218 HB3 0.09 0.04 -0.23 -0.04 1.41 1.27 1xa0A1 ALA 219 H 0.13 0.27 0.06 -0.55 8.40 8.32 1xa0A1 ALA 219 HA 0.01 0.14 0.51 -0.75 4.34 4.24 1xa0A1 ALA 219 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1xa0A1 ALA 220 H -0.06 0.58 0.42 -0.55 8.40 8.79 1xa0A1 ALA 220 HA -0.19 0.28 0.84 -0.75 4.34 4.51 1xa0A1 ALA 220 HB3 -0.21 -0.02 -0.04 -0.04 1.41 1.10 1xa0A1 VAL 221 H -0.18 0.63 0.29 -0.55 8.24 8.43 1xa0A1 VAL 221 HA -0.10 0.21 0.95 -0.75 4.13 4.43 1xa0A1 VAL 221 HB -0.13 -0.04 0.22 -0.04 2.12 2.14 1xa0A1 VAL 221 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.67 1xa0A1 VAL 221 HG23 -0.13 0.04 -0.15 -0.04 0.95 0.67 1xa0A1 ASP 222 H -0.07 0.82 0.19 -0.55 8.40 8.79 1xa0A1 ASP 222 HA -0.09 0.04 0.90 -0.75 4.63 4.72 1xa0A1 ASP 222 HB2 -0.08 0.12 -0.09 -0.04 2.71 2.62 1xa0A1 ASP 222 HB3 -0.05 0.09 0.13 -0.04 2.70 2.83 1xa0A1 PRO 223 HA -0.04 0.19 0.67 -0.51 4.44 4.75 1xa0A1 PRO 223 HB2 -0.04 -0.04 0.15 -0.04 2.28 2.31 1xa0A1 PRO 223 HB3 -0.05 0.12 -0.06 -0.04 2.02 1.99 1xa0A1 PRO 223 HG2 -0.06 0.05 0.03 -0.04 2.03 2.01 1xa0A1 PRO 223 HG3 -0.06 0.08 -0.03 -0.04 2.03 1.98 1xa0A1 PRO 223 HD2 -0.07 0.08 0.17 -0.04 3.68 3.81 1xa0A1 PRO 223 HD3 -0.08 0.30 0.03 -0.04 3.65 3.86 1xa0A1 VAL 224 H -0.05 -0.04 -0.37 -0.55 8.24 7.23 1xa0A1 VAL 224 HA -0.08 0.42 1.08 -0.75 4.13 4.79 1xa0A1 VAL 224 HB -0.07 0.09 0.24 -0.04 2.12 2.33 1xa0A1 VAL 224 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 1xa0A1 VAL 224 HG23 -0.06 -0.07 -0.04 -0.04 0.95 0.74 1xa0A1 GLY 225 H -0.03 0.72 -0.22 -0.55 8.43 8.35 1xa0A1 GLY 225 HA2 -0.01 0.22 -0.13 -0.51 4.01 3.57 1xa0A1 GLY 225 HA3 -0.02 -0.03 -0.10 -0.51 4.01 3.35 1xa0A1 GLY 226 H -0.03 -0.13 -0.74 -0.55 8.43 6.98 1xa0A1 GLY 226 HA2 -0.01 0.02 0.19 -0.51 4.01 3.70 1xa0A1 GLY 226 HA3 0.00 0.35 0.67 -0.51 4.01 4.52 1xa0A1 ARG 227 H -0.03 0.28 -0.15 -0.55 8.46 8.00 1xa0A1 ARG 227 HA -0.01 0.19 0.64 -0.75 4.34 4.42 1xa0A1 ARG 227 HB2 -0.02 0.04 0.14 -0.04 1.90 2.03 1xa0A1 ARG 227 HB3 -0.03 0.21 0.18 -0.04 1.80 2.12 1xa0A1 ARG 227 HG2 -0.03 -0.05 -0.39 -0.04 1.67 1.16 1xa0A1 ARG 227 HG3 -0.02 0.01 0.05 -0.04 1.67 1.67 1xa0A1 ARG 227 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 1xa0A1 ARG 227 HD3 -0.04 0.04 0.03 -0.04 3.22 3.21 1xa0A1 THR 228 H -0.03 -0.05 -0.61 -0.55 8.28 7.04 1xa0A1 THR 228 HA -0.02 0.26 0.89 -0.75 4.39 4.77 1xa0A1 THR 228 HB -0.06 0.02 0.08 -0.04 4.32 4.33 1xa0A1 THR 228 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.99 1xa0A1 LEU 229 H -0.01 0.63 -0.26 -0.55 8.37 8.19 1xa0A1 LEU 229 HA -0.01 0.07 0.75 -0.75 4.35 4.40 1xa0A1 LEU 229 HB2 0.03 0.34 0.19 -0.04 1.64 2.16 1xa0A1 LEU 229 HB3 0.05 0.02 -0.09 -0.04 1.64 1.58 1xa0A1 LEU 229 HG 0.13 0.02 -0.08 -0.04 1.64 1.67 1xa0A1 LEU 229 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 1xa0A1 LEU 229 HD23 0.12 0.00 -0.04 -0.04 0.89 0.94 1xa0A1 ALA 230 H 0.01 0.21 -0.16 -0.55 8.40 7.91 1xa0A1 ALA 230 HA -0.01 0.10 0.35 -0.75 4.34 4.02 1xa0A1 ALA 230 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 1xa0A1 THR 231 H 0.01 0.02 -0.33 -0.55 8.28 7.43 1xa0A1 THR 231 HA 0.05 0.13 0.73 -0.75 4.39 4.55 1xa0A1 THR 231 HB -0.02 0.09 0.04 -0.04 4.32 4.39 1xa0A1 THR 231 HG23 0.08 0.01 -0.26 -0.04 1.22 1.01 1xa0A1 VAL 232 H -0.02 0.40 -0.19 -0.55 8.24 7.88 1xa0A1 VAL 232 HA 0.03 0.04 0.37 -0.75 4.13 3.81 1xa0A1 VAL 232 HB -0.04 0.11 0.09 -0.04 2.12 2.23 1xa0A1 VAL 232 HG13 -0.06 0.00 -0.28 -0.04 0.97 0.59 1xa0A1 VAL 232 HG23 -0.20 0.01 -0.02 -0.04 0.95 0.69 1xa0A1 LEU 233 H 0.01 0.24 -0.53 -0.55 8.37 7.54 1xa0A1 LEU 233 HA -0.08 0.16 0.31 -0.75 4.35 3.99 1xa0A1 LEU 233 HB2 -0.10 0.07 0.01 -0.04 1.64 1.57 1xa0A1 LEU 233 HB3 -0.15 -0.04 -0.17 -0.04 1.64 1.24 1xa0A1 LEU 233 HG -0.60 -0.09 -0.17 -0.04 1.64 0.74 1xa0A1 LEU 233 HD13 -0.48 0.02 -0.21 -0.04 0.93 0.22 1xa0A1 LEU 233 HD23 -0.31 -0.01 -0.18 -0.04 0.89 0.36 1xa0A1 SER 234 H 0.07 0.23 -0.35 -0.55 8.46 7.87 1xa0A1 SER 234 HA -0.02 0.05 0.35 -0.75 4.49 4.12 1xa0A1 SER 234 HB2 0.01 -0.07 0.04 -0.04 3.95 3.88 1xa0A1 SER 234 HB3 0.03 0.09 0.11 -0.04 3.93 4.12 1xa0A1 ARG 235 H 0.17 0.18 -0.50 -0.55 8.46 7.76 1xa0A1 ARG 235 HA -0.15 0.25 0.64 -0.75 4.34 4.32 1xa0A1 ARG 235 HB2 -0.90 0.07 -0.03 -0.04 1.90 1.01 1xa0A1 ARG 235 HB3 -0.75 -0.17 0.02 -0.04 1.80 0.85 1xa0A1 ARG 235 HG2 -0.23 -0.10 -0.19 -0.04 1.67 1.11 1xa0A1 ARG 235 HG3 -0.10 -0.02 -0.66 -0.04 1.67 0.85 1xa0A1 ARG 235 HD2 -0.39 0.01 -0.11 -0.04 3.22 2.69 1xa0A1 ARG 235 HD3 -0.14 -0.01 -0.16 -0.04 3.22 2.87 1xa0A1 ARG 237 HA 0.02 -0.14 0.06 -0.75 4.34 3.52 1xa0A1 ARG 237 HB2 0.05 0.02 0.01 -0.04 1.90 1.93 1xa0A1 ARG 237 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 1xa0A1 ARG 237 HG2 -0.03 0.01 -0.43 -0.04 1.67 1.18 1xa0A1 ARG 237 HG3 0.02 -0.05 -0.69 -0.04 1.67 0.91 1xa0A1 ARG 237 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1xa0A1 ARG 237 HD3 -0.00 -0.08 0.04 -0.04 3.22 3.13 1xa0A1 TYR 238 H 0.16 0.02 0.11 -0.55 8.29 8.02 1xa0A1 TYR 238 HA -0.00 0.21 0.69 -0.75 4.56 4.70 1xa0A1 TYR 238 HB2 -0.01 -0.05 0.18 -0.04 3.06 3.14 1xa0A1 TYR 238 HB3 -0.00 -0.04 0.13 -0.04 2.98 3.03 1xa0A1 TYR 238 HD2 -0.00 -0.02 -0.02 -0.04 7.15 7.07 1xa0A1 TYR 238 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1xa0A1 GLY 239 H -0.54 0.46 0.20 -0.55 8.43 8.01 1xa0A1 GLY 239 HA2 -0.16 0.03 0.42 -0.51 4.01 3.79 1xa0A1 GLY 239 HA3 -0.02 -0.00 0.59 -0.51 4.01 4.07 1xa0A1 GLY 240 H -0.03 0.42 -0.44 -0.55 8.43 7.83 1xa0A1 GLY 240 HA2 0.00 0.09 0.12 -0.51 4.01 3.71 1xa0A1 GLY 240 HA3 0.00 0.10 0.26 -0.51 4.01 3.86 1xa0A1 ALA 241 H -0.03 0.29 0.28 -0.55 8.40 8.39 1xa0A1 ALA 241 HA -0.07 0.20 0.99 -0.75 4.34 4.70 1xa0A1 ALA 241 HB3 -0.28 0.01 -0.03 -0.04 1.41 1.07 1xa0A1 VAL 242 H -0.02 0.54 0.36 -0.55 8.24 8.57 1xa0A1 VAL 242 HA -0.05 0.28 1.11 -0.75 4.13 4.72 1xa0A1 VAL 242 HB 0.06 -0.10 0.06 -0.04 2.12 2.09 1xa0A1 VAL 242 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.62 1xa0A1 VAL 242 HG23 0.03 0.04 -0.23 -0.04 0.95 0.74 1xa0A1 ALA 243 H -0.07 0.61 0.32 -0.55 8.40 8.72 1xa0A1 ALA 243 HA -0.04 0.27 1.03 -0.75 4.34 4.84 1xa0A1 ALA 243 HB3 -0.06 0.01 0.14 -0.04 1.41 1.46 1xa0A1 VAL 244 H -0.03 0.58 0.27 -0.55 8.24 8.52 1xa0A1 VAL 244 HA -0.04 0.31 1.14 -0.75 4.13 4.79 1xa0A1 VAL 244 HB -0.02 -0.08 -0.05 -0.04 2.12 1.93 1xa0A1 VAL 244 HG13 0.00 0.02 -0.22 -0.04 0.97 0.72 1xa0A1 VAL 244 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.75 1xa0A1 SER 245 H -0.03 0.48 0.41 -0.55 8.46 8.78 1xa0A1 SER 245 HA -0.01 0.19 0.64 -0.75 4.49 4.55 1xa0A1 SER 245 HB2 -0.01 -0.08 0.21 -0.04 3.95 4.03 1xa0A1 SER 245 HB3 -0.02 0.13 -0.14 -0.04 3.93 3.85 1xa0A1 GLY 246 H 0.00 0.14 0.20 -0.55 8.43 8.23 1xa0A1 GLY 246 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1xa0A1 GLY 246 HA3 -0.02 0.27 0.53 -0.51 4.01 4.29 1xa0A1 LEU 247 H -0.02 0.23 0.23 -0.55 8.37 8.26 1xa0A1 LEU 247 HA 0.02 0.15 0.68 -0.75 4.35 4.44 1xa0A1 LEU 247 HB2 0.12 0.03 -0.05 -0.04 1.64 1.71 1xa0A1 LEU 247 HB3 0.10 0.01 -0.04 -0.04 1.64 1.67 1xa0A1 LEU 247 HG 0.09 -0.17 -0.21 -0.04 1.64 1.31 1xa0A1 LEU 247 HD13 0.18 0.01 -0.08 -0.04 0.93 1.01 1xa0A1 LEU 247 HD23 0.05 0.05 -0.05 -0.04 0.89 0.90 1xa0A1 THR 248 H -0.00 0.12 0.02 -0.55 8.28 7.87 1xa0A1 THR 248 HA -0.07 0.20 0.72 -0.75 4.39 4.49 1xa0A1 THR 248 HB -0.02 0.06 0.13 -0.04 4.32 4.44 1xa0A1 THR 248 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 1xa0A1 GLY 249 H 0.00 -0.16 0.24 -0.55 8.43 7.97 1xa0A1 GLY 249 HA2 0.06 0.13 0.30 -0.51 4.01 3.98 1xa0A1 GLY 249 HA3 0.00 0.07 0.39 -0.51 4.01 3.97 1xa0A1 GLY 250 H 0.02 -0.16 0.26 -0.55 8.43 8.00 1xa0A1 GLY 250 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 1xa0A1 GLY 250 HA3 0.02 0.15 0.30 -0.51 4.01 3.97 1xa0A1 ALA 251 H 0.01 0.14 0.08 -0.55 8.40 8.09 1xa0A1 ALA 251 HA 0.01 -0.00 0.44 -0.75 4.34 4.02 1xa0A1 ALA 251 HB3 0.00 0.03 -0.09 -0.04 1.41 1.31 1xa0A1 GLU 252 H 0.01 0.00 0.14 -0.55 8.60 8.21 1xa0A1 GLU 252 HA 0.01 0.04 0.46 -0.75 4.29 4.04 1xa0A1 GLU 252 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1xa0A1 GLU 252 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 1xa0A1 GLU 252 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1xa0A1 GLU 252 HG3 0.01 0.05 -0.39 -0.04 2.34 1.97 1xa0A1 VAL 253 H 0.00 0.11 0.14 -0.55 8.24 7.94 1xa0A1 VAL 253 HA 0.01 0.22 0.69 -0.75 4.13 4.29 1xa0A1 VAL 253 HB 0.00 -0.10 0.23 -0.04 2.12 2.22 1xa0A1 VAL 253 HG13 0.01 0.04 0.02 -0.04 0.97 1.00 1xa0A1 VAL 253 HG23 -0.00 0.03 0.00 -0.04 0.95 0.94 1xa0A1 PRO 254 HA 0.02 0.08 0.37 -0.51 4.44 4.41 1xa0A1 PRO 254 HB2 0.03 0.08 0.03 -0.04 2.28 2.37 1xa0A1 PRO 254 HB3 0.02 -0.00 0.06 -0.04 2.02 2.05 1xa0A1 PRO 254 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1xa0A1 PRO 254 HG3 0.01 0.02 -0.01 -0.04 2.03 2.02 1xa0A1 PRO 254 HD2 0.01 0.13 0.07 -0.04 3.68 3.86 1xa0A1 PRO 254 HD3 0.01 0.10 -0.18 -0.04 3.65 3.54 1xa0A1 THR 255 H 0.05 0.17 0.16 -0.55 8.28 8.12 1xa0A1 THR 255 HA 0.06 0.18 0.85 -0.75 4.39 4.73 1xa0A1 THR 255 HB 0.23 0.37 -0.05 -0.04 4.32 4.83 1xa0A1 THR 255 HG23 0.10 -0.00 -0.09 -0.04 1.22 1.19 1xa0A1 THR 256 H 0.08 0.11 0.10 -0.55 8.28 8.02 1xa0A1 THR 256 HA 0.08 0.11 0.61 -0.75 4.39 4.44 1xa0A1 THR 256 HB 0.10 -0.13 0.13 -0.04 4.32 4.38 1xa0A1 THR 256 HG23 0.05 0.02 0.00 -0.04 1.22 1.25 1xa0A1 VAL 257 H 0.13 0.06 0.19 -0.55 8.24 8.07 1xa0A1 VAL 257 HA 0.32 0.25 0.81 -0.75 4.13 4.75 1xa0A1 VAL 257 HB 0.10 -0.03 0.11 -0.04 2.12 2.26 1xa0A1 VAL 257 HG13 0.07 0.01 -0.04 -0.04 0.97 0.97 1xa0A1 VAL 257 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1xa0A1 HIS 258 H 0.20 -0.03 0.10 -0.55 8.41 8.13 1xa0A1 HIS 258 HA 0.06 0.05 0.31 -0.75 4.63 4.30 1xa0A1 HIS 258 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 1xa0A1 HIS 258 HB3 0.03 0.05 0.06 -0.04 3.20 3.30 1xa0A1 HIS 258 HD2 0.01 0.03 -0.06 -0.04 6.97 6.90 1xa0A1 HIS 258 HE1 0.03 0.04 -0.00 -0.04 7.75 7.77 1xa0A1 PRO 259 HA -0.20 0.07 0.36 -0.51 4.44 4.17 1xa0A1 PRO 259 HB2 -0.40 0.09 -0.15 -0.04 2.28 1.78 1xa0A1 PRO 259 HB3 -0.17 0.14 -0.03 -0.04 2.02 1.92 1xa0A1 PRO 259 HG2 -0.09 0.04 -0.10 -0.04 2.03 1.83 1xa0A1 PRO 259 HG3 -0.03 0.03 -0.06 -0.04 2.03 1.93 1xa0A1 PRO 259 HD2 0.08 0.21 -0.68 -0.04 3.68 3.25 1xa0A1 PRO 259 HD3 0.11 -0.07 -0.14 -0.04 3.65 3.51 1xa0A1 PHE 260 H 0.11 0.36 -0.24 -0.55 8.34 8.01 1xa0A1 PHE 260 HA -0.05 0.09 0.46 -0.75 4.62 4.36 1xa0A1 PHE 260 HB2 -0.01 0.04 0.10 -0.04 3.15 3.23 1xa0A1 PHE 260 HB3 -0.03 0.23 0.03 -0.04 3.06 3.25 1xa0A1 PHE 260 HD2 -0.02 0.09 -0.22 -0.04 7.28 7.09 1xa0A1 PHE 260 HE2 -0.02 0.04 -0.19 -0.04 7.38 7.18 1xa0A1 PHE 260 HZ -0.02 -0.06 -0.11 -0.04 7.32 7.09 1xa0A1 ILE 261 H 0.09 0.25 -0.16 -0.55 8.25 7.88 1xa0A1 ILE 261 HA 0.05 0.10 0.55 -0.75 4.18 4.13 1xa0A1 ILE 261 HB 0.05 0.08 0.15 -0.04 1.89 2.13 1xa0A1 ILE 261 HG12 0.07 0.03 -0.01 -0.04 1.49 1.54 1xa0A1 ILE 261 HG13 0.12 0.05 -0.04 -0.04 1.21 1.30 1xa0A1 ILE 261 HG23 0.07 -0.01 -0.08 -0.04 0.93 0.87 1xa0A1 ILE 261 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.86 1xa0A1 LEU 262 H -0.19 0.47 -0.00 -0.55 8.37 8.09 1xa0A1 LEU 262 HA -0.04 0.02 0.31 -0.75 4.35 3.90 1xa0A1 LEU 262 HB2 -0.43 -0.08 0.08 -0.04 1.64 1.17 1xa0A1 LEU 262 HB3 -0.24 0.05 0.09 -0.04 1.64 1.50 1xa0A1 LEU 262 HG -0.02 0.06 -0.06 -0.04 1.64 1.58 1xa0A1 LEU 262 HD13 0.00 -0.03 0.01 -0.04 0.93 0.88 1xa0A1 LEU 262 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1xa0A1 ARG 263 H -0.08 0.31 -0.28 -0.55 8.46 7.86 1xa0A1 ARG 263 HA 0.14 0.17 0.90 -0.75 4.34 4.80 1xa0A1 ARG 263 HB2 -0.09 0.06 -0.02 -0.04 1.90 1.81 1xa0A1 ARG 263 HB3 0.01 0.01 0.05 -0.04 1.80 1.83 1xa0A1 ARG 263 HG2 -0.02 -0.14 -0.25 -0.04 1.67 1.23 1xa0A1 ARG 263 HG3 -0.09 0.11 0.02 -0.04 1.67 1.68 1xa0A1 ARG 263 HD2 -0.05 0.08 -0.05 -0.04 3.22 3.16 1xa0A1 ARG 263 HD3 0.00 0.05 -0.10 -0.04 3.22 3.13 1xa0A1 GLY 264 H -0.07 0.25 -0.40 -0.55 8.43 7.67 1xa0A1 GLY 264 HA2 -0.07 0.01 0.37 -0.51 4.01 3.81 1xa0A1 GLY 264 HA3 -0.32 -0.07 0.40 -0.51 4.01 3.51 1xa0A1 VAL 265 H -0.00 0.27 0.05 -0.55 8.24 8.01 1xa0A1 VAL 265 HA -0.03 0.52 0.72 -0.75 4.13 4.58 1xa0A1 VAL 265 HB -0.06 -0.21 -0.04 -0.04 2.12 1.77 1xa0A1 VAL 265 HG13 0.02 0.03 -0.30 -0.04 0.97 0.68 1xa0A1 VAL 265 HG23 -0.10 -0.00 -0.21 -0.04 0.95 0.60 1xa0A1 SER 266 H -0.02 0.62 0.40 -0.55 8.46 8.92 1xa0A1 SER 266 HA 0.02 0.08 0.87 -0.75 4.49 4.71 1xa0A1 SER 266 HB2 -0.39 0.14 0.15 -0.04 3.95 3.82 1xa0A1 SER 266 HB3 -0.18 -0.08 -0.14 -0.04 3.93 3.48 1xa0A1 LEU 267 H -0.15 0.20 0.13 -0.55 8.37 8.00 1xa0A1 LEU 267 HA 0.04 0.17 0.90 -0.75 4.35 4.71 1xa0A1 LEU 267 HB2 -0.28 0.02 -0.01 -0.04 1.64 1.33 1xa0A1 LEU 267 HB3 -0.40 -0.02 0.17 -0.04 1.64 1.35 1xa0A1 LEU 267 HG -0.09 -0.04 -0.27 -0.04 1.64 1.19 1xa0A1 LEU 267 HD13 0.04 0.03 -0.07 -0.04 0.93 0.89 1xa0A1 LEU 267 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 1xa0A1 LEU 268 H -0.04 0.82 0.27 -0.55 8.37 8.87 1xa0A1 LEU 268 HA -0.03 0.13 0.94 -0.75 4.35 4.62 1xa0A1 LEU 268 HB2 -0.04 -0.07 0.11 -0.04 1.64 1.61 1xa0A1 LEU 268 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.57 1xa0A1 LEU 268 HG -0.12 -0.01 -0.21 -0.04 1.64 1.26 1xa0A1 LEU 268 HD13 -0.07 0.02 -0.22 -0.04 0.93 0.62 1xa0A1 LEU 268 HD23 -0.05 0.02 -0.22 -0.04 0.89 0.60 1xa0A1 GLY 269 H -0.03 0.19 0.12 -0.55 8.43 8.17 1xa0A1 GLY 269 HA2 -0.02 0.08 0.58 -0.51 4.01 4.14 1xa0A1 GLY 269 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.79 1xa0A1 ILE 270 H -0.01 0.74 0.41 -0.55 8.25 8.83 1xa0A1 ILE 270 HA 0.00 0.13 0.82 -0.75 4.18 4.37 1xa0A1 ILE 270 HB -0.02 -0.01 0.09 -0.04 1.89 1.91 1xa0A1 ILE 270 HG12 -0.03 0.19 0.01 -0.04 1.49 1.62 1xa0A1 ILE 270 HG13 -0.04 -0.06 -0.09 -0.04 1.21 0.98 1xa0A1 ILE 270 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1xa0A1 ILE 270 HD13 -0.02 0.03 -0.27 -0.04 0.88 0.58 1xa0A1 ASP 271 H 0.03 0.31 0.12 -0.55 8.40 8.31 1xa0A1 ASP 271 HA 0.02 0.12 1.06 -0.75 4.63 5.08 1xa0A1 ASP 271 HB2 0.04 0.08 -0.03 -0.04 2.71 2.76 1xa0A1 ASP 271 HB3 0.05 0.09 0.10 -0.04 2.70 2.90 1xa0A1 SER 272 H 0.02 0.14 0.15 -0.55 8.46 8.22 1xa0A1 SER 272 HA 0.19 0.24 0.60 -0.75 4.49 4.77 1xa0A1 SER 272 HB2 0.11 0.05 0.03 -0.04 3.95 4.10 1xa0A1 SER 272 HB3 0.14 0.05 -0.04 -0.04 3.93 4.04 1xa0A1 VAL 273 H -0.08 0.00 -0.03 -0.55 8.24 7.59 1xa0A1 VAL 273 HA -0.36 0.08 0.55 -0.75 4.13 3.65 1xa0A1 VAL 273 HB -0.26 -0.04 0.14 -0.04 2.12 1.93 1xa0A1 VAL 273 HG13 -0.94 0.03 -0.06 -0.04 0.97 -0.03 1xa0A1 VAL 273 HG23 -0.15 -0.01 0.06 -0.04 0.95 0.82 1xa0A1 TYR 274 H 0.00 0.05 -0.08 -0.55 8.29 7.72 1xa0A1 TYR 274 HA -0.28 0.24 0.67 -0.75 4.56 4.43 1xa0A1 TYR 274 HB2 -0.02 -0.01 0.04 -0.04 3.06 3.03 1xa0A1 TYR 274 HB3 0.02 0.04 0.13 -0.04 2.98 3.13 1xa0A1 TYR 274 HD2 0.04 0.01 -0.01 -0.04 7.15 7.14 1xa0A1 TYR 274 HE2 0.04 0.00 -0.06 -0.04 6.85 6.79 1xa0A1 CYS 275 H -0.06 0.05 -0.52 -0.55 8.50 7.43 1xa0A1 CYS 275 HA 0.09 0.04 0.37 -0.75 4.58 4.34 1xa0A1 CYS 275 HB2 0.16 0.09 0.10 -0.04 2.97 3.28 1xa0A1 CYS 275 HB3 0.12 0.04 0.04 -0.04 2.97 3.12 1xa0A1 PRO 276 HA 0.20 0.19 0.33 -0.51 4.44 4.65 1xa0A1 PRO 276 HB2 0.11 0.04 0.07 -0.04 2.28 2.46 1xa0A1 PRO 276 HB3 0.12 0.05 0.12 -0.04 2.02 2.27 1xa0A1 PRO 276 HG2 0.09 -0.06 0.08 -0.04 2.03 2.09 1xa0A1 PRO 276 HG3 0.08 0.06 0.09 -0.04 2.03 2.21 1xa0A1 PRO 276 HD2 0.10 0.05 0.20 -0.04 3.68 3.98 1xa0A1 PRO 276 HD3 0.10 0.17 0.21 -0.04 3.65 4.09 1xa0A1 ASP 278 HA 0.09 -0.01 0.35 -0.75 4.63 4.30 1xa0A1 ASP 278 HB2 0.06 0.02 -0.04 -0.04 2.71 2.71 1xa0A1 ASP 278 HB3 0.06 0.01 0.09 -0.04 2.70 2.83 1xa0A1 LEU 279 H 0.09 0.31 -0.11 -0.55 8.37 8.12 1xa0A1 LEU 279 HA 0.02 0.04 0.52 -0.75 4.35 4.18 1xa0A1 LEU 279 HB2 0.06 0.01 0.14 -0.04 1.64 1.81 1xa0A1 LEU 279 HB3 0.07 0.04 0.04 -0.04 1.64 1.75 1xa0A1 LEU 279 HG 0.03 0.01 0.03 -0.04 1.64 1.66 1xa0A1 LEU 279 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 1xa0A1 LEU 279 HD23 -0.21 -0.01 0.00 -0.04 0.89 0.64 1xa0A1 ARG 280 H 0.18 0.67 0.03 -0.55 8.46 8.79 1xa0A1 ARG 280 HA 0.50 0.00 0.30 -0.75 4.34 4.39 1xa0A1 ARG 280 HB2 0.26 0.15 -0.06 -0.04 1.90 2.21 1xa0A1 ARG 280 HB3 0.29 0.00 -0.17 -0.04 1.80 1.88 1xa0A1 ARG 280 HG2 0.50 -0.05 -0.13 -0.04 1.67 1.95 1xa0A1 ARG 280 HG3 0.17 -0.05 -0.02 -0.04 1.67 1.73 1xa0A1 ARG 280 HD2 0.28 0.03 -0.09 -0.04 3.22 3.40 1xa0A1 ARG 280 HD3 0.16 -0.01 -0.06 -0.04 3.22 3.26 1xa0A1 LEU 281 H 0.19 0.18 -0.48 -0.55 8.37 7.72 1xa0A1 LEU 281 HA 0.29 0.07 0.35 -0.75 4.35 4.30 1xa0A1 LEU 281 HB2 0.12 0.12 0.05 -0.04 1.64 1.89 1xa0A1 LEU 281 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.69 1xa0A1 LEU 281 HG 0.16 -0.00 -0.05 -0.04 1.64 1.70 1xa0A1 LEU 281 HD13 0.08 0.00 0.01 -0.04 0.93 0.99 1xa0A1 LEU 281 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 1xa0A1 ARG 282 H 0.08 0.37 -0.22 -0.55 8.46 8.14 1xa0A1 ARG 282 HA 0.05 0.00 0.41 -0.75 4.34 4.04 1xa0A1 ARG 282 HB2 -0.00 0.12 0.27 -0.04 1.90 2.24 1xa0A1 ARG 282 HB3 -0.14 0.00 0.01 -0.04 1.80 1.64 1xa0A1 ARG 282 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 1xa0A1 ARG 282 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 1xa0A1 ARG 282 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1xa0A1 ARG 282 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.23 1xa0A1 ILE 283 H -0.08 0.66 -0.10 -0.55 8.25 8.18 1xa0A1 ILE 283 HA -0.28 0.01 0.34 -0.75 4.18 3.50 1xa0A1 ILE 283 HB -0.40 0.13 0.09 -0.04 1.89 1.66 1xa0A1 ILE 283 HG12 -0.34 0.22 -0.03 -0.04 1.49 1.31 1xa0A1 ILE 283 HG13 -0.72 -0.05 -0.06 -0.04 1.21 0.33 1xa0A1 ILE 283 HG23 -0.93 -0.01 -0.14 -0.04 0.93 -0.20 1xa0A1 ILE 283 HD13 -0.58 -0.01 -0.12 -0.04 0.88 0.12 1xa0A1 TRP 284 H 0.22 0.51 -0.21 -0.55 7.97 7.95 1xa0A1 TRP 284 HA 0.07 -0.00 0.32 -0.75 4.62 4.25 1xa0A1 TRP 284 HB2 0.10 0.10 0.08 -0.04 3.23 3.47 1xa0A1 TRP 284 HB3 0.08 0.00 -0.05 -0.04 3.23 3.22 1xa0A1 TRP 284 HD1 0.22 0.12 -0.12 -0.04 7.22 7.40 1xa0A1 TRP 284 HE1 -0.08 -0.03 -0.10 -0.04 10.20 9.95 1xa0A1 TRP 284 HE3 0.07 0.03 -0.07 -0.04 7.59 7.58 1xa0A1 TRP 284 HZ2 0.02 -0.09 -0.15 -0.04 7.44 7.18 1xa0A1 TRP 284 HZ3 0.06 0.03 -0.07 -0.04 7.13 7.11 1xa0A1 TRP 284 HH2 0.06 0.00 -0.01 -0.04 7.19 7.20 1xa0A1 GLU 285 H 0.16 0.45 -0.31 -0.55 8.60 8.35 1xa0A1 GLU 285 HA 0.13 0.04 0.44 -0.75 4.29 4.14 1xa0A1 GLU 285 HB2 0.07 0.18 0.18 -0.04 2.09 2.48 1xa0A1 GLU 285 HB3 0.07 -0.07 -0.02 -0.04 1.99 1.92 1xa0A1 GLU 285 HG2 0.11 0.18 0.02 -0.04 2.34 2.61 1xa0A1 GLU 285 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.29 1xa0A1 ARG 286 H 0.01 0.54 -0.09 -0.55 8.46 8.38 1xa0A1 ARG 286 HA 0.02 -0.08 0.39 -0.75 4.34 3.92 1xa0A1 ARG 286 HB2 -0.07 0.11 0.17 -0.04 1.90 2.07 1xa0A1 ARG 286 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.64 1xa0A1 ARG 286 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.58 1xa0A1 ARG 286 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 1xa0A1 ARG 286 HD2 0.13 -0.03 -0.06 -0.04 3.22 3.22 1xa0A1 ARG 286 HD3 -0.00 -0.00 -0.08 -0.04 3.22 3.09 1xa0A1 LEU 287 H -0.05 0.75 -0.12 -0.55 8.37 8.40 1xa0A1 LEU 287 HA -0.03 0.09 -0.01 -0.75 4.35 3.64 1xa0A1 LEU 287 HB2 0.05 0.06 -0.03 -0.04 1.64 1.68 1xa0A1 LEU 287 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1xa0A1 LEU 287 HG -0.31 0.07 -0.08 -0.04 1.64 1.28 1xa0A1 LEU 287 HD13 -1.00 -0.05 -0.24 -0.04 0.93 -0.40 1xa0A1 LEU 287 HD23 -0.17 0.04 -0.10 -0.04 0.89 0.62 1xa0A1 ALA 288 H 0.10 0.28 -0.89 -0.55 8.40 7.34 1xa0A1 ALA 288 HA 0.10 0.11 0.65 -0.75 4.34 4.44 1xa0A1 ALA 288 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.40 1xa0A1 GLY 289 H 0.05 0.42 -0.23 -0.55 8.43 8.12 1xa0A1 GLY 289 HA2 0.03 0.15 0.86 -0.51 4.01 4.55 1xa0A1 GLY 289 HA3 0.03 -0.11 0.39 -0.51 4.01 3.82 1xa0A1 ASP 290 H 0.02 0.08 0.14 -0.55 8.40 8.10 1xa0A1 ASP 290 HA 0.02 0.12 0.24 -0.75 4.63 4.26 1xa0A1 ASP 290 HB2 0.02 0.06 0.15 -0.04 2.71 2.89 1xa0A1 ASP 290 HB3 0.02 -0.06 0.13 -0.04 2.70 2.75 1xa0A1 LEU 291 H 0.01 0.43 -0.60 -0.55 8.37 7.67 1xa0A1 LEU 291 HA 0.00 0.22 0.66 -0.75 4.35 4.48 1xa0A1 LEU 291 HB2 -0.04 -0.10 -0.41 -0.04 1.64 1.06 1xa0A1 LEU 291 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.53 1xa0A1 LEU 291 HG 0.01 -0.07 -0.34 -0.04 1.64 1.20 1xa0A1 LEU 291 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1xa0A1 LEU 291 HD23 0.01 0.07 -0.04 -0.04 0.89 0.89 1xa0A1 LYS 292 H 0.01 0.51 -0.06 -0.55 8.42 8.33 1xa0A1 LYS 292 HA 0.01 0.12 0.64 -0.75 4.32 4.34 1xa0A1 LYS 292 HB2 0.03 0.05 -0.18 -0.04 1.87 1.73 1xa0A1 LYS 292 HB3 0.02 -0.07 0.09 -0.04 1.79 1.80 1xa0A1 LYS 292 HG2 0.02 0.05 -0.15 -0.04 1.46 1.34 1xa0A1 LYS 292 HG3 0.04 0.02 0.07 -0.04 1.46 1.56 1xa0A1 LYS 292 HD2 0.04 0.17 0.03 -0.04 1.69 1.89 1xa0A1 LYS 292 HD3 0.03 -0.12 0.02 -0.04 1.68 1.56 1xa0A1 LYS 292 HE2 0.04 -0.11 0.05 -0.04 2.99 2.93 1xa0A1 LYS 292 HE3 0.05 0.13 0.14 -0.04 2.99 3.27 1xa0A1 PRO 293 HA -0.01 0.16 0.34 -0.51 4.44 4.43 1xa0A1 PRO 293 HB2 -0.01 -0.09 -0.08 -0.04 2.28 2.06 1xa0A1 PRO 293 HB3 -0.02 0.17 0.10 -0.04 2.02 2.23 1xa0A1 PRO 293 HG2 0.01 -0.07 -0.00 -0.04 2.03 1.92 1xa0A1 PRO 293 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1xa0A1 PRO 293 HD2 0.02 0.02 0.17 -0.04 3.68 3.85 1xa0A1 PRO 293 HD3 -0.01 0.36 0.39 -0.04 3.65 4.36 1xa0A1 ASP 294 H -0.01 0.21 0.09 -0.55 8.40 8.14 1xa0A1 ASP 294 HA -0.00 0.12 0.65 -0.75 4.63 4.65 1xa0A1 ASP 294 HB2 -0.02 0.15 0.13 -0.04 2.71 2.93 1xa0A1 ASP 294 HB3 -0.03 0.03 0.23 -0.04 2.70 2.88 1xa0A1 LEU 295 H 0.01 0.47 -0.09 -0.55 8.37 8.21 1xa0A1 LEU 295 HA 0.01 0.05 0.32 -0.75 4.35 3.99 1xa0A1 LEU 295 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1xa0A1 LEU 295 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1xa0A1 LEU 295 HG 0.02 0.21 -0.09 -0.04 1.64 1.73 1xa0A1 LEU 295 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 1xa0A1 LEU 295 HD23 0.02 -0.00 -0.21 -0.04 0.89 0.65 1xa0A1 GLU 296 H 0.00 0.12 -0.22 -0.55 8.60 7.97 1xa0A1 GLU 296 HA 0.01 0.11 0.41 -0.75 4.29 4.06 1xa0A1 GLU 296 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 1xa0A1 GLU 296 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1xa0A1 GLU 296 HG2 0.00 -0.05 0.00 -0.04 2.34 2.25 1xa0A1 GLU 296 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 1xa0A1 ARG 297 H 0.01 0.25 -0.26 -0.55 8.46 7.90 1xa0A1 ARG 297 HA 0.04 0.19 0.79 -0.75 4.34 4.60 1xa0A1 ARG 297 HB2 -0.02 0.08 0.02 -0.04 1.90 1.93 1xa0A1 ARG 297 HB3 -0.01 -0.00 0.07 -0.04 1.80 1.81 1xa0A1 ARG 297 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 1xa0A1 ARG 297 HG3 0.01 -0.11 -0.19 -0.04 1.67 1.34 1xa0A1 ARG 297 HD2 -0.02 0.07 -0.03 -0.04 3.22 3.20 1xa0A1 ARG 297 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.13 1xa0A1 ILE 298 H 0.03 0.10 -0.31 -0.55 8.25 7.52 1xa0A1 ILE 298 HA 0.14 0.16 0.89 -0.75 4.18 4.61 1xa0A1 ILE 298 HB 0.03 -0.01 0.03 -0.04 1.89 1.89 1xa0A1 ILE 298 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 1xa0A1 ILE 298 HG13 -0.03 -0.00 -0.24 -0.04 1.21 0.90 1xa0A1 ILE 298 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.76 1xa0A1 ILE 298 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 1xa0A1 ALA 299 H 0.03 0.54 0.18 -0.55 8.40 8.61 1xa0A1 ALA 299 HA 0.03 0.27 0.86 -0.75 4.34 4.75 1xa0A1 ALA 299 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 1xa0A1 GLN 300 H 0.02 0.54 0.46 -0.55 8.47 8.94 1xa0A1 GLN 300 HA 0.01 0.12 0.74 -0.75 4.36 4.48 1xa0A1 GLN 300 HB2 0.01 0.08 0.10 -0.04 2.15 2.30 1xa0A1 GLN 300 HB3 0.01 -0.06 0.06 -0.04 2.02 1.98 1xa0A1 GLN 300 HG2 0.01 -0.04 0.09 -0.04 2.40 2.42 1xa0A1 GLN 300 HG3 0.02 0.17 -0.32 -0.04 2.39 2.22 1xa0A1 GLN 300 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1xa0A1 GLN 300 HE22 0.02 0.05 -0.05 -0.04 7.69 7.67 1xa0A1 GLU 301 H 0.01 0.19 0.20 -0.55 8.60 8.46 1xa0A1 GLU 301 HA 0.03 0.30 1.24 -0.75 4.29 5.11 1xa0A1 GLU 301 HB2 0.02 0.01 -0.10 -0.04 2.09 1.98 1xa0A1 GLU 301 HB3 0.03 -0.04 0.09 -0.04 1.99 2.03 1xa0A1 GLU 301 HG2 0.08 0.07 -0.08 -0.04 2.34 2.37 1xa0A1 GLU 301 HG3 0.14 0.02 -0.03 -0.04 2.34 2.43 1xa0A1 ILE 302 H 0.03 0.74 0.42 -0.55 8.25 8.90 1xa0A1 ILE 302 HA 0.00 0.14 0.84 -0.75 4.18 4.41 1xa0A1 ILE 302 HB -0.03 -0.10 0.06 -0.04 1.89 1.78 1xa0A1 ILE 302 HG12 -0.02 0.02 -0.23 -0.04 1.49 1.22 1xa0A1 ILE 302 HG13 -0.02 -0.04 -0.18 -0.04 1.21 0.93 1xa0A1 ILE 302 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.65 1xa0A1 ILE 302 HD13 -0.09 0.02 -0.29 -0.04 0.88 0.48 1xa0A1 SER 303 H -0.02 0.08 0.15 -0.55 8.46 8.13 1xa0A1 SER 303 HA -0.02 0.37 0.87 -0.75 4.49 4.96 1xa0A1 SER 303 HB2 -0.03 -0.00 0.19 -0.04 3.95 4.07 1xa0A1 SER 303 HB3 -0.01 0.10 0.09 -0.04 3.93 4.06 1xa0A1 LEU 304 H -0.04 0.24 0.19 -0.55 8.37 8.21 1xa0A1 LEU 304 HA -0.09 0.14 0.34 -0.75 4.35 3.98 1xa0A1 LEU 304 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 1xa0A1 LEU 304 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.64 1xa0A1 LEU 304 HG 0.00 -0.01 -0.17 -0.04 1.64 1.43 1xa0A1 LEU 304 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.81 1xa0A1 LEU 304 HD23 0.04 0.00 -0.21 -0.04 0.89 0.67 1xa0A1 ALA 305 H -0.03 0.08 -0.15 -0.55 8.40 7.75 1xa0A1 ALA 305 HA -0.01 0.14 0.52 -0.75 4.34 4.23 1xa0A1 ALA 305 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1xa0A1 GLU 306 H -0.05 0.24 -0.48 -0.55 8.60 7.76 1xa0A1 GLU 306 HA -0.04 0.16 0.71 -0.75 4.29 4.37 1xa0A1 GLU 306 HB2 -0.04 0.01 0.10 -0.04 2.09 2.11 1xa0A1 GLU 306 HB3 -0.04 0.02 0.06 -0.04 1.99 1.99 1xa0A1 GLU 306 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1xa0A1 GLU 306 HG3 -0.02 -0.03 -0.08 -0.04 2.34 2.17 1xa0A1 LEU 307 H -0.13 0.26 -0.38 -0.55 8.37 7.57 1xa0A1 LEU 307 HA -0.21 -0.01 0.30 -0.75 4.35 3.68 1xa0A1 LEU 307 HB2 -0.31 0.01 0.03 -0.04 1.64 1.33 1xa0A1 LEU 307 HB3 -0.34 0.20 0.10 -0.04 1.64 1.56 1xa0A1 LEU 307 HG -0.77 -0.02 -0.33 -0.04 1.64 0.48 1xa0A1 LEU 307 HD13 -0.57 -0.02 -0.10 -0.04 0.93 0.19 1xa0A1 LEU 307 HD23 -1.05 0.00 -0.05 -0.04 0.89 -0.25 1xa0A1 PRO 308 HA -0.23 0.09 0.42 -0.51 4.44 4.21 1xa0A1 PRO 308 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 1xa0A1 PRO 308 HB3 0.07 0.12 0.10 -0.04 2.02 2.26 1xa0A1 PRO 308 HG2 0.04 0.07 0.08 -0.04 2.03 2.19 1xa0A1 PRO 308 HG3 0.14 0.03 0.07 -0.04 2.03 2.24 1xa0A1 PRO 308 HD2 -0.08 0.16 -0.33 -0.04 3.68 3.39 1xa0A1 PRO 308 HD3 -0.16 0.18 0.06 -0.04 3.65 3.68 1xa0A1 GLN 309 H -0.06 0.22 -0.26 -0.55 8.47 7.82 1xa0A1 GLN 309 HA -0.03 0.04 0.36 -0.75 4.36 3.97 1xa0A1 GLN 309 HB2 -0.03 -0.00 0.11 -0.04 2.15 2.19 1xa0A1 GLN 309 HB3 -0.04 0.12 0.05 -0.04 2.02 2.11 1xa0A1 GLN 309 HG2 -0.02 -0.04 0.04 -0.04 2.40 2.34 1xa0A1 GLN 309 HG3 -0.01 -0.00 0.04 -0.04 2.39 2.37 1xa0A1 GLN 309 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 1xa0A1 GLN 309 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1xa0A1 ALA 310 H -0.09 0.35 -0.21 -0.55 8.40 7.90 1xa0A1 ALA 310 HA -0.04 0.03 0.44 -0.75 4.34 4.02 1xa0A1 ALA 310 HB3 -0.08 0.02 0.01 -0.04 1.41 1.32 1xa0A1 LEU 311 H -0.13 0.55 -0.16 -0.55 8.37 8.09 1xa0A1 LEU 311 HA -0.04 -0.02 0.48 -0.75 4.35 4.01 1xa0A1 LEU 311 HB2 -0.11 0.16 0.11 -0.04 1.64 1.76 1xa0A1 LEU 311 HB3 -0.03 -0.01 0.06 -0.04 1.64 1.62 1xa0A1 LEU 311 HG -0.28 0.05 -0.04 -0.04 1.64 1.33 1xa0A1 LEU 311 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.22 1xa0A1 LEU 311 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 1xa0A1 LYS 312 H -0.03 0.41 -0.16 -0.55 8.42 8.08 1xa0A1 LYS 312 HA 0.01 0.06 0.49 -0.75 4.32 4.12 1xa0A1 LYS 312 HB2 -0.01 0.11 0.19 -0.04 1.87 2.12 1xa0A1 LYS 312 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 1xa0A1 LYS 312 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 1xa0A1 LYS 312 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1xa0A1 LYS 312 HD2 0.01 0.12 -0.14 -0.04 1.69 1.64 1xa0A1 LYS 312 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.57 1xa0A1 LYS 312 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1xa0A1 LYS 312 HE3 0.06 0.04 -0.02 -0.04 2.99 3.04 1xa0A1 ARG 313 H -0.01 0.49 -0.13 -0.55 8.46 8.25 1xa0A1 ARG 313 HA 0.00 0.02 0.29 -0.75 4.34 3.91 1xa0A1 ARG 313 HB2 -0.01 0.08 0.12 -0.04 1.90 2.05 1xa0A1 ARG 313 HB3 -0.01 -0.04 -0.21 -0.04 1.80 1.50 1xa0A1 ARG 313 HG2 -0.01 -0.03 -0.03 -0.04 1.67 1.56 1xa0A1 ARG 313 HG3 -0.01 0.06 0.03 -0.04 1.67 1.70 1xa0A1 ARG 313 HD2 -0.02 -0.02 -0.10 -0.04 3.22 3.04 1xa0A1 ARG 313 HD3 -0.02 0.05 -0.07 -0.04 3.22 3.15 1xa0A1 ILE 314 H 0.01 0.63 -0.10 -0.55 8.25 8.25 1xa0A1 ILE 314 HA 0.06 -0.04 0.42 -0.75 4.18 3.87 1xa0A1 ILE 314 HB 0.04 0.07 0.04 -0.04 1.89 2.00 1xa0A1 ILE 314 HG12 0.23 -0.08 -0.13 -0.04 1.49 1.47 1xa0A1 ILE 314 HG13 0.12 0.01 0.08 -0.04 1.21 1.38 1xa0A1 ILE 314 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 1xa0A1 ILE 314 HD13 0.08 -0.03 -0.23 -0.04 0.88 0.66 1xa0A1 LEU 315 H 0.04 0.38 -0.35 -0.55 8.37 7.89 1xa0A1 LEU 315 HA 0.14 -0.00 0.44 -0.75 4.35 4.18 1xa0A1 LEU 315 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 1xa0A1 LEU 315 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1xa0A1 LEU 315 HG -0.04 0.08 0.11 -0.04 1.64 1.74 1xa0A1 LEU 315 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1xa0A1 LEU 315 HD23 -0.16 -0.02 -0.18 -0.04 0.89 0.50 1xa0A1 ARG 316 H 0.04 0.45 -0.11 -0.55 8.46 8.28 1xa0A1 ARG 316 HA 0.03 0.06 0.48 -0.75 4.34 4.16 1xa0A1 ARG 316 HB2 0.01 -0.04 0.02 -0.04 1.90 1.85 1xa0A1 ARG 316 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1xa0A1 ARG 316 HG2 0.02 -0.04 0.00 -0.04 1.67 1.61 1xa0A1 ARG 316 HG3 0.01 0.15 -0.08 -0.04 1.67 1.71 1xa0A1 ARG 316 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 1xa0A1 ARG 316 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1xa0A1 GLY 317 H 0.06 0.25 -0.55 -0.55 8.43 7.64 1xa0A1 GLY 317 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 1xa0A1 GLY 317 HA3 0.00 0.06 0.49 -0.51 4.01 4.06 1xa0A1 GLU 318 H 0.01 0.49 -0.09 -0.55 8.60 8.47 1xa0A1 GLU 318 HA -0.02 0.24 0.89 -0.75 4.29 4.65 1xa0A1 GLU 318 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1xa0A1 GLU 318 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1xa0A1 GLU 318 HG2 0.00 0.03 -0.22 -0.04 2.34 2.11 1xa0A1 GLU 318 HG3 -0.00 -0.07 -0.02 -0.04 2.34 2.21 1xa0A1 LEU 319 H -0.00 0.15 -0.31 -0.55 8.37 7.66 1xa0A1 LEU 319 HA -0.02 0.16 0.80 -0.75 4.35 4.54 1xa0A1 LEU 319 HB2 0.02 -0.08 -0.05 -0.04 1.64 1.48 1xa0A1 LEU 319 HB3 0.01 0.08 -0.19 -0.04 1.64 1.50 1xa0A1 LEU 319 HG 0.00 -0.12 -0.18 -0.04 1.64 1.30 1xa0A1 LEU 319 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1xa0A1 LEU 319 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.79 1xa0A1 ARG 320 H -0.06 0.17 0.05 -0.55 8.46 8.08 1xa0A1 ARG 320 HA -0.06 0.18 0.71 -0.75 4.34 4.42 1xa0A1 ARG 320 HB2 -0.17 -0.05 -0.05 -0.04 1.90 1.59 1xa0A1 ARG 320 HB3 -0.17 -0.02 0.06 -0.04 1.80 1.63 1xa0A1 ARG 320 HG2 -0.47 0.09 -0.14 -0.04 1.67 1.11 1xa0A1 ARG 320 HG3 -0.37 0.02 0.12 -0.04 1.67 1.40 1xa0A1 ARG 320 HD2 -1.33 -0.04 0.02 -0.04 3.22 1.83 1xa0A1 ARG 320 HD3 -0.41 -0.04 -0.01 -0.04 3.22 2.72 1xa0A1 GLY 321 H 0.03 0.71 0.26 -0.55 8.43 8.88 1xa0A1 GLY 321 HA2 0.13 0.03 0.28 -0.51 4.01 3.94 1xa0A1 GLY 321 HA3 0.11 0.21 0.46 -0.51 4.01 4.28 1xa0A1 ARG 322 H 0.06 0.64 0.25 -0.55 8.46 8.86 1xa0A1 ARG 322 HA 0.04 0.06 0.92 -0.75 4.34 4.60 1xa0A1 ARG 322 HB2 0.04 -0.02 -0.05 -0.04 1.90 1.83 1xa0A1 ARG 322 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 1xa0A1 ARG 322 HG2 0.04 -0.07 -0.53 -0.04 1.67 1.07 1xa0A1 ARG 322 HG3 0.04 0.14 -0.05 -0.04 1.67 1.76 1xa0A1 ARG 322 HD2 0.04 -0.02 0.13 -0.04 3.22 3.34 1xa0A1 ARG 322 HD3 0.04 -0.17 -0.02 -0.04 3.22 3.02 1xa0A1 THR 323 H 0.04 0.16 0.18 -0.55 8.28 8.11 1xa0A1 THR 323 HA 0.02 0.34 1.08 -0.75 4.39 5.08 1xa0A1 THR 323 HB 0.02 -0.13 0.12 -0.04 4.32 4.29 1xa0A1 THR 323 HG23 -0.00 -0.00 -0.20 -0.04 1.22 0.97 1xa0A1 VAL 324 H 0.03 0.70 0.40 -0.55 8.24 8.82 1xa0A1 VAL 324 HA 0.07 0.15 1.21 -0.75 4.13 4.81 1xa0A1 VAL 324 HB 0.05 0.09 0.09 -0.04 2.12 2.31 1xa0A1 VAL 324 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1xa0A1 VAL 324 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.86 1xa0A1 VAL 325 H 0.13 0.70 0.12 -0.55 8.24 8.64 1xa0A1 VAL 325 HA 0.05 0.26 0.92 -0.75 4.13 4.60 1xa0A1 VAL 325 HB 0.05 -0.03 -0.10 -0.04 2.12 2.00 1xa0A1 VAL 325 HG13 -0.09 -0.01 -0.39 -0.04 0.97 0.44 1xa0A1 VAL 325 HG23 -0.01 -0.00 -0.38 -0.04 0.95 0.52 1xa0A1 ARG 326 H 0.08 0.63 0.30 -0.55 8.46 8.93 1xa0A1 ARG 326 HA -0.25 0.23 0.76 -0.75 4.34 4.33 1xa0A1 ARG 326 HB2 0.21 -0.01 0.08 -0.04 1.90 2.14 1xa0A1 ARG 326 HB3 0.01 -0.10 0.13 -0.04 1.80 1.80 1xa0A1 ARG 326 HG2 -0.12 -0.12 -0.20 -0.04 1.67 1.18 1xa0A1 ARG 326 HG3 -0.39 0.21 0.05 -0.04 1.67 1.50 1xa0A1 ARG 326 HD2 0.10 -0.03 -0.02 -0.04 3.22 3.24 1xa0A1 ARG 326 HD3 -0.04 -0.05 -0.04 -0.04 3.22 3.06 1xa0A1 LEU 327 H -0.27 0.62 0.18 -0.55 8.37 8.35 1xa0A1 LEU 327 HA -0.07 -0.08 0.70 -0.75 4.35 4.14 1xa0A1 LEU 327 HB2 -0.10 0.10 -0.17 -0.04 1.64 1.43 1xa0A1 LEU 327 HB3 -0.11 0.06 -0.07 -0.04 1.64 1.48 1xa0A1 LEU 327 HG -0.01 -0.13 -0.25 -0.04 1.64 1.22 1xa0A1 LEU 327 HD13 0.07 0.02 -0.11 -0.04 0.93 0.87 1xa0A1 LEU 327 HD23 0.02 -0.05 -0.42 -0.04 0.89 0.39 1xa0A1 ALA 328 H -0.06 0.05 0.08 -0.55 8.40 7.92 1xa0A1 ALA 328 HA -0.04 -0.02 0.20 -0.75 4.34 3.73 1xa0A1 ALA 328 HB3 -0.10 0.09 0.10 -0.04 1.41 1.45