============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 14 0.840 11.062 46.818 -27.204 -99.200 -91.000 HIS 24 0.900 29.209 44.360 -23.494 -99.200 -91.000 PHE 53 1.000 -11.999 46.598 -27.773 -99.200 -91.000 HIS 68 0.900 -22.551 51.870 -6.164 -99.200 -91.000 PHE 71 1.000 -19.127 61.480 -7.806 -99.200 -91.000 HIS 72 0.900 -27.237 60.474 -7.638 -99.200 -91.000 HIS 80 0.900 -12.658 49.909 -33.096 -99.200 -91.000 HIS 122 0.900 26.414 32.786 -39.064 -99.200 -91.000 HIS 136 0.900 22.984 45.627 -42.978 -99.200 -91.000 TRP 165 1.040 -4.915 38.490 -32.540 -99.200 -91.000 TRP6 165 1.020 -4.808 36.150 -32.737 -99.200 -91.000 TYR 169 0.840 -8.134 46.175 -31.883 -99.200 -91.000 HIS 177 0.900 -25.109 36.018 -30.746 -99.200 -91.000 PHE 190 1.000 -9.624 40.528 -28.119 -99.200 -91.000 TYR 194 0.840 -15.546 43.158 -28.943 -99.200 -91.000 HIS 209 0.900 -14.280 25.218 -16.101 -99.200 -91.000 TYR 213 0.840 -5.265 31.054 -14.681 -99.200 -91.000 PHE 226 1.000 -15.916 35.173 -18.975 -99.200 -91.000 PHE 234 1.000 -23.201 26.484 -28.818 -99.200 -91.000 HIS 263 0.900 -19.750 41.603 -36.688 -99.200 -91.000 TYR 291 0.840 6.316 27.087 -32.338 -99.200 -91.000 TYR 306 0.840 23.284 33.566 -29.117 -99.200 -91.000 TYR 330 0.840 21.875 40.248 -19.835 -99.200 -91.000 HIS 331 0.900 25.939 31.962 -24.445 -99.200 -91.000 PHE 350 1.000 -3.198 42.180 -18.650 -99.200 -91.000 HIS 392 0.900 -17.620 36.838 -5.043 -99.200 -91.000 PHE 394 1.000 -8.205 33.713 -5.305 -99.200 -91.000 PHE 398 1.000 -0.032 28.162 -4.293 -99.200 -91.000 TYR 443 0.840 -4.378 50.117 7.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdiB1 VAL 2 HA 0.01 0.61 0.35 -0.75 4.13 4.34 1xdiB1 VAL 2 HB 0.02 -0.03 -0.10 -0.04 2.12 1.96 1xdiB1 VAL 2 HG13 0.01 0.01 -0.00 -0.04 0.97 0.95 1xdiB1 VAL 2 HG23 0.01 -0.05 0.08 -0.04 0.95 0.95 1xdiB1 THR 3 H -0.00 0.28 0.12 -0.55 8.28 8.12 1xdiB1 THR 3 HA 0.01 0.03 0.64 -0.75 4.39 4.32 1xdiB1 THR 3 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 1xdiB1 THR 3 HG23 -0.04 0.03 0.01 -0.04 1.22 1.18 1xdiB1 ARG 4 H 0.03 0.06 0.23 -0.55 8.46 8.22 1xdiB1 ARG 4 HA 0.03 0.29 0.94 -0.75 4.34 4.84 1xdiB1 ARG 4 HB2 0.05 -0.22 0.15 -0.04 1.90 1.85 1xdiB1 ARG 4 HB3 0.05 0.10 0.10 -0.04 1.80 2.01 1xdiB1 ARG 4 HG2 0.03 -0.03 0.14 -0.04 1.67 1.77 1xdiB1 ARG 4 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.51 1xdiB1 ARG 4 HD2 0.03 0.02 -0.06 -0.04 3.22 3.18 1xdiB1 ARG 4 HD3 0.02 0.23 -0.11 -0.04 3.22 3.31 1xdiB1 ILE 5 H 0.03 0.76 0.34 -0.55 8.25 8.83 1xdiB1 ILE 5 HA 0.03 0.23 1.06 -0.75 4.18 4.74 1xdiB1 ILE 5 HB 0.01 -0.02 0.09 -0.04 1.89 1.92 1xdiB1 ILE 5 HG12 -0.00 0.01 -0.16 -0.04 1.49 1.30 1xdiB1 ILE 5 HG13 0.01 -0.00 -0.45 -0.04 1.21 0.73 1xdiB1 ILE 5 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.61 1xdiB1 ILE 5 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 1xdiB1 VAL 6 H 0.03 0.61 0.27 -0.55 8.24 8.60 1xdiB1 VAL 6 HA -0.01 0.24 1.09 -0.75 4.13 4.69 1xdiB1 VAL 6 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1xdiB1 VAL 6 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 1xdiB1 VAL 6 HG23 0.03 0.00 -0.22 -0.04 0.95 0.73 1xdiB1 ILE 7 H -0.02 0.72 0.26 -0.55 8.25 8.67 1xdiB1 ILE 7 HA 0.00 0.17 0.96 -0.75 4.18 4.56 1xdiB1 ILE 7 HB -0.00 -0.09 0.08 -0.04 1.89 1.84 1xdiB1 ILE 7 HG12 -0.01 0.03 -0.26 -0.04 1.49 1.21 1xdiB1 ILE 7 HG13 -0.00 -0.05 -0.43 -0.04 1.21 0.68 1xdiB1 ILE 7 HG23 0.00 0.04 -0.13 -0.04 0.93 0.81 1xdiB1 ILE 7 HD13 -0.01 0.03 -0.17 -0.04 0.88 0.69 1xdiB1 LEU 8 H 0.00 0.51 0.27 -0.55 8.37 8.60 1xdiB1 LEU 8 HA -0.01 0.21 0.83 -0.75 4.35 4.64 1xdiB1 LEU 8 HB2 0.01 -0.14 0.30 -0.04 1.64 1.77 1xdiB1 LEU 8 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1xdiB1 LEU 8 HG -0.00 0.05 -0.13 -0.04 1.64 1.52 1xdiB1 LEU 8 HD13 0.00 0.00 -0.11 -0.04 0.93 0.78 1xdiB1 LEU 8 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.75 1xdiB1 GLY 9 H 0.01 0.77 0.20 -0.55 8.43 8.86 1xdiB1 GLY 9 HA2 0.02 -0.16 0.47 -0.51 4.01 3.83 1xdiB1 GLY 9 HA3 0.02 0.24 0.73 -0.51 4.01 4.50 1xdiB1 GLY 10 H 0.04 0.05 0.07 -0.55 8.43 8.04 1xdiB1 GLY 10 HA2 0.08 0.32 0.82 -0.51 4.01 4.71 1xdiB1 GLY 10 HA3 0.06 0.05 0.30 -0.51 4.01 3.91 1xdiB1 GLY 11 H 0.07 0.19 -0.20 -0.55 8.43 7.93 1xdiB1 GLY 11 HA2 0.16 0.06 0.06 -0.51 4.01 3.77 1xdiB1 GLY 11 HA3 0.08 -0.01 0.29 -0.51 4.01 3.85 1xdiB1 PRO 12 HA -0.80 0.18 0.48 -0.51 4.44 3.78 1xdiB1 PRO 12 HB2 -0.11 -0.07 0.09 -0.04 2.28 2.16 1xdiB1 PRO 12 HB3 -0.25 0.14 0.08 -0.04 2.02 1.95 1xdiB1 PRO 12 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1xdiB1 PRO 12 HG3 0.03 0.18 0.04 -0.04 2.03 2.24 1xdiB1 PRO 12 HD2 0.03 -0.01 0.23 -0.04 3.68 3.88 1xdiB1 PRO 12 HD3 0.12 0.31 0.10 -0.04 3.65 4.13 1xdiB1 ALA 13 H -0.05 0.01 -0.16 -0.55 8.40 7.65 1xdiB1 ALA 13 HA -0.08 0.29 0.12 -0.75 4.34 3.92 1xdiB1 ALA 13 HB3 -0.02 -0.04 -0.11 -0.04 1.41 1.19 1xdiB1 GLY 14 H -0.00 -0.08 -0.33 -0.55 8.43 7.47 1xdiB1 GLY 14 HA2 -0.00 0.09 0.20 -0.51 4.01 3.79 1xdiB1 GLY 14 HA3 0.03 0.40 0.26 -0.51 4.01 4.19 1xdiB1 TYR 15 H 0.10 0.62 -0.24 -0.55 8.29 8.22 1xdiB1 TYR 15 HA -0.01 0.09 0.44 -0.75 4.56 4.32 1xdiB1 TYR 15 HB2 -0.01 0.02 0.04 -0.04 3.06 3.06 1xdiB1 TYR 15 HB3 -0.00 0.15 0.03 -0.04 2.98 3.11 1xdiB1 TYR 15 HD2 -0.00 -0.01 -0.42 -0.04 7.15 6.68 1xdiB1 TYR 15 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.71 1xdiB1 GLU 16 H -0.33 0.47 -0.16 -0.55 8.60 8.03 1xdiB1 GLU 16 HA -0.00 0.07 0.23 -0.75 4.29 3.83 1xdiB1 GLU 16 HB2 -0.23 0.18 0.06 -0.04 2.09 2.05 1xdiB1 GLU 16 HB3 -0.14 0.00 0.05 -0.04 1.99 1.86 1xdiB1 GLU 16 HG2 -1.16 -0.09 0.06 -0.04 2.34 1.11 1xdiB1 GLU 16 HG3 -0.38 -0.11 0.04 -0.04 2.34 1.86 1xdiB1 ALA 17 H -0.07 0.21 -0.63 -0.55 8.40 7.36 1xdiB1 ALA 17 HA -0.13 0.11 0.31 -0.75 4.34 3.88 1xdiB1 ALA 17 HB3 -0.07 0.08 -0.04 -0.04 1.41 1.34 1xdiB1 ALA 18 H 0.01 0.35 -0.12 -0.55 8.40 8.10 1xdiB1 ALA 18 HA -0.01 0.05 0.30 -0.75 4.34 3.94 1xdiB1 ALA 18 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1xdiB1 LEU 19 H 0.04 0.25 -0.38 -0.55 8.37 7.73 1xdiB1 LEU 19 HA 0.03 0.11 0.37 -0.75 4.35 4.10 1xdiB1 LEU 19 HB2 0.10 0.09 0.08 -0.04 1.64 1.87 1xdiB1 LEU 19 HB3 0.04 0.04 -0.07 -0.04 1.64 1.62 1xdiB1 LEU 19 HG 0.05 0.03 -0.05 -0.04 1.64 1.62 1xdiB1 LEU 19 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 1xdiB1 LEU 19 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.90 1xdiB1 VAL 20 H -0.05 0.22 -0.42 -0.55 8.24 7.45 1xdiB1 VAL 20 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1xdiB1 VAL 20 HB -0.20 0.08 0.19 -0.04 2.12 2.16 1xdiB1 VAL 20 HG13 -0.38 0.01 -0.12 -0.04 0.97 0.44 1xdiB1 VAL 20 HG23 -0.11 -0.01 0.05 -0.04 0.95 0.83 1xdiB1 ALA 21 H -0.04 0.46 -0.23 -0.55 8.40 8.05 1xdiB1 ALA 21 HA 0.07 0.04 0.26 -0.75 4.34 3.96 1xdiB1 ALA 21 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 1xdiB1 ALA 22 H 0.01 0.52 -0.19 -0.55 8.40 8.20 1xdiB1 ALA 22 HA 0.03 0.07 0.35 -0.75 4.34 4.04 1xdiB1 ALA 22 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1xdiB1 THR 23 H 0.01 0.42 -0.11 -0.55 8.28 8.05 1xdiB1 THR 23 HA -0.00 0.02 0.38 -0.75 4.39 4.03 1xdiB1 THR 23 HB 0.00 0.07 0.17 -0.04 4.32 4.52 1xdiB1 THR 23 HG23 -0.01 -0.03 -0.17 -0.04 1.22 0.98 1xdiB1 SER 24 H -0.04 0.49 -0.07 -0.55 8.46 8.29 1xdiB1 SER 24 HA -0.16 0.02 0.50 -0.75 4.49 4.09 1xdiB1 SER 24 HB2 -0.26 0.07 -0.01 -0.04 3.95 3.71 1xdiB1 SER 24 HB3 -0.33 -0.07 0.06 -0.04 3.93 3.55 1xdiB1 HIS 25 H -0.01 0.35 -0.44 -0.55 8.41 7.76 1xdiB1 HIS 25 HA 0.01 0.10 0.86 -0.75 4.63 4.85 1xdiB1 HIS 25 HB2 0.01 0.17 0.14 -0.04 3.26 3.55 1xdiB1 HIS 25 HB3 0.01 -0.17 0.16 -0.04 3.20 3.16 1xdiB1 HIS 25 HD2 0.02 -0.02 -0.12 -0.04 6.97 6.81 1xdiB1 HIS 25 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.67 1xdiB1 PRO 26 HA 0.03 0.17 0.44 -0.51 4.44 4.57 1xdiB1 PRO 26 HB2 0.02 -0.13 0.11 -0.04 2.28 2.24 1xdiB1 PRO 26 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 1xdiB1 PRO 26 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.01 1xdiB1 PRO 26 HG3 -0.00 0.21 0.13 -0.04 2.03 2.33 1xdiB1 PRO 26 HD2 0.02 -0.02 0.05 -0.04 3.68 3.68 1xdiB1 PRO 26 HD3 -0.04 0.20 -0.65 -0.04 3.65 3.12 1xdiB1 GLU 27 H 0.04 0.07 -0.02 -0.55 8.60 8.14 1xdiB1 GLU 27 HA 0.03 0.35 1.07 -0.75 4.29 4.98 1xdiB1 GLU 27 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 1xdiB1 GLU 27 HB3 0.02 0.00 0.12 -0.04 1.99 2.09 1xdiB1 GLU 27 HG2 0.02 0.13 -0.16 -0.04 2.34 2.29 1xdiB1 GLU 27 HG3 0.02 -0.05 -0.09 -0.04 2.34 2.18 1xdiB1 THR 28 H 0.07 0.03 -0.24 -0.55 8.28 7.59 1xdiB1 THR 28 HA 0.02 0.14 0.68 -0.75 4.39 4.48 1xdiB1 THR 28 HB -0.02 -0.01 0.01 -0.04 4.32 4.27 1xdiB1 THR 28 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 1xdiB1 THR 29 H 0.06 0.47 -0.01 -0.55 8.28 8.26 1xdiB1 THR 29 HA 0.02 0.25 1.06 -0.75 4.39 4.97 1xdiB1 THR 29 HB 0.02 -0.10 0.02 -0.04 4.32 4.22 1xdiB1 THR 29 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.14 1xdiB1 GLN 30 H 0.02 0.41 0.17 -0.55 8.47 8.53 1xdiB1 GLN 30 HA 0.03 0.19 0.65 -0.75 4.36 4.47 1xdiB1 GLN 30 HB2 0.03 0.10 -0.06 -0.04 2.15 2.18 1xdiB1 GLN 30 HB3 0.03 -0.07 0.11 -0.04 2.02 2.04 1xdiB1 GLN 30 HG2 0.03 -0.05 -0.35 -0.04 2.40 2.00 1xdiB1 GLN 30 HG3 0.03 0.08 0.05 -0.04 2.39 2.50 1xdiB1 GLN 30 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.90 1xdiB1 GLN 30 HE22 0.06 -0.01 -0.10 -0.04 7.69 7.60 1xdiB1 VAL 31 H 0.02 0.27 0.07 -0.55 8.24 8.05 1xdiB1 VAL 31 HA 0.01 0.25 0.95 -0.75 4.13 4.59 1xdiB1 VAL 31 HB 0.01 0.01 0.10 -0.04 2.12 2.20 1xdiB1 VAL 31 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.82 1xdiB1 VAL 31 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1xdiB1 THR 32 H 0.00 0.73 0.38 -0.55 8.28 8.85 1xdiB1 THR 32 HA -0.01 0.30 1.20 -0.75 4.39 5.12 1xdiB1 THR 32 HB -0.05 -0.06 0.17 -0.04 4.32 4.33 1xdiB1 THR 32 HG23 -0.16 -0.01 -0.24 -0.04 1.22 0.76 1xdiB1 VAL 33 H -0.01 0.48 0.19 -0.55 8.24 8.34 1xdiB1 VAL 33 HA -0.01 0.11 0.82 -0.75 4.13 4.29 1xdiB1 VAL 33 HB -0.00 0.04 0.10 -0.04 2.12 2.22 1xdiB1 VAL 33 HG13 0.01 -0.03 -0.32 -0.04 0.97 0.59 1xdiB1 VAL 33 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 1xdiB1 ILE 34 H -0.02 0.78 0.31 -0.55 8.25 8.77 1xdiB1 ILE 34 HA -0.04 0.30 0.90 -0.75 4.18 4.58 1xdiB1 ILE 34 HB -0.04 -0.07 0.11 -0.04 1.89 1.84 1xdiB1 ILE 34 HG12 -0.16 0.05 -0.19 -0.04 1.49 1.15 1xdiB1 ILE 34 HG13 -0.14 0.03 -0.45 -0.04 1.21 0.61 1xdiB1 ILE 34 HG23 -0.03 -0.01 -0.38 -0.04 0.93 0.47 1xdiB1 ILE 34 HD13 -0.21 -0.01 -0.23 -0.04 0.88 0.39 1xdiB1 ASP 35 H -0.01 0.56 0.14 -0.55 8.40 8.55 1xdiB1 ASP 35 HA 0.01 0.04 1.01 -0.75 4.63 4.94 1xdiB1 ASP 35 HB2 0.02 -0.14 -0.07 -0.04 2.71 2.48 1xdiB1 ASP 35 HB3 0.01 0.17 -0.04 -0.04 2.70 2.80 1xdiB1 CYS 36 H 0.01 0.04 0.19 -0.55 8.50 8.19 1xdiB1 CYS 36 HA 0.01 0.19 0.91 -0.75 4.58 4.93 1xdiB1 CYS 36 HB2 0.01 0.05 -0.03 -0.04 2.97 2.96 1xdiB1 CYS 36 HB3 0.01 0.10 -0.25 -0.04 2.97 2.79 1xdiB1 ASP 37 H 0.02 -0.10 0.04 -0.55 8.40 7.81 1xdiB1 ASP 37 HA 0.01 0.38 0.90 -0.75 4.63 5.16 1xdiB1 ASP 37 HB2 0.03 -0.14 0.04 -0.04 2.71 2.59 1xdiB1 ASP 37 HB3 0.02 0.09 -0.00 -0.04 2.70 2.77 1xdiB1 GLY 38 H 0.02 -0.12 -0.20 -0.55 8.43 7.58 1xdiB1 GLY 38 HA2 0.01 0.08 0.27 -0.51 4.01 3.85 1xdiB1 GLY 38 HA3 0.01 0.27 0.59 -0.51 4.01 4.37 1xdiB1 ILE 39 H -0.01 0.24 0.06 -0.55 8.25 8.00 1xdiB1 ILE 39 HA 0.02 -0.08 0.42 -0.75 4.18 3.78 1xdiB1 ILE 39 HB -0.06 0.10 0.12 -0.04 1.89 2.01 1xdiB1 ILE 39 HG12 -0.02 -0.04 0.07 -0.04 1.49 1.46 1xdiB1 ILE 39 HG13 -0.03 0.11 0.01 -0.04 1.21 1.26 1xdiB1 ILE 39 HG23 -0.11 0.02 -0.13 -0.04 0.93 0.66 1xdiB1 ILE 39 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1xdiB1 GLY 40 H 0.09 0.64 0.31 -0.55 8.43 8.92 1xdiB1 GLY 40 HA2 0.17 0.00 0.35 -0.51 4.01 4.02 1xdiB1 GLY 40 HA3 0.03 0.23 0.81 -0.51 4.01 4.57 1xdiB1 GLY 41 H 0.06 0.34 0.07 -0.55 8.43 8.36 1xdiB1 GLY 41 HA2 0.06 0.16 0.29 -0.51 4.01 4.01 1xdiB1 GLY 41 HA3 0.08 -0.16 0.39 -0.51 4.01 3.80 1xdiB1 ALA 42 H 0.07 0.15 0.18 -0.55 8.40 8.26 1xdiB1 ALA 42 HA 0.09 0.16 0.35 -0.75 4.34 4.19 1xdiB1 ALA 42 HB3 0.12 0.03 0.12 -0.04 1.41 1.63 1xdiB1 ALA 43 H 0.08 0.00 -0.12 -0.55 8.40 7.81 1xdiB1 ALA 43 HA 0.07 -0.11 0.49 -0.75 4.34 4.03 1xdiB1 ALA 43 HB3 0.07 0.07 0.18 -0.04 1.41 1.69 1xdiB1 VAL 44 H 0.08 0.70 -0.14 -0.55 8.24 8.34 1xdiB1 VAL 44 HA 0.04 0.00 0.76 -0.75 4.13 4.18 1xdiB1 VAL 44 HB 0.05 0.02 0.02 -0.04 2.12 2.17 1xdiB1 VAL 44 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1xdiB1 VAL 44 HG23 0.09 0.00 0.06 -0.04 0.95 1.07 1xdiB1 LEU 45 H 0.06 0.56 -0.07 -0.55 8.37 8.37 1xdiB1 LEU 45 HA 0.04 0.19 0.56 -0.75 4.35 4.38 1xdiB1 LEU 45 HB2 0.05 -0.09 -0.17 -0.04 1.64 1.39 1xdiB1 LEU 45 HB3 0.04 0.05 0.01 -0.04 1.64 1.70 1xdiB1 LEU 45 HG 0.03 -0.08 -0.22 -0.04 1.64 1.33 1xdiB1 LEU 45 HD13 0.02 0.03 -0.23 -0.04 0.93 0.70 1xdiB1 LEU 45 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1xdiB1 ASP 46 H 0.10 0.20 -0.22 -0.55 8.40 7.93 1xdiB1 ASP 46 HA 0.16 0.30 0.96 -0.75 4.63 5.29 1xdiB1 ASP 46 HB2 0.14 -0.17 0.01 -0.04 2.71 2.65 1xdiB1 ASP 46 HB3 0.16 -0.03 -0.05 -0.04 2.70 2.74 1xdiB1 ASP 47 H 0.15 0.43 0.12 -0.55 8.40 8.56 1xdiB1 ASP 47 HA 0.35 0.28 0.94 -0.75 4.63 5.45 1xdiB1 ASP 47 HB2 0.11 -0.28 0.17 -0.04 2.71 2.66 1xdiB1 ASP 47 HB3 0.02 0.03 0.02 -0.04 2.70 2.73 1xdiB1 CYS 48 H 0.06 0.03 0.21 -0.55 8.50 8.25 1xdiB1 CYS 48 HA -0.01 0.04 0.52 -0.75 4.58 4.37 1xdiB1 CYS 48 HB2 0.01 -0.09 0.22 -0.04 2.97 3.06 1xdiB1 CYS 48 HB3 0.03 0.12 0.34 -0.04 2.97 3.42 1xdiB1 VAL 49 H 0.02 0.69 0.26 -0.55 8.24 8.67 1xdiB1 VAL 49 HA -0.05 -0.02 0.51 -0.75 4.13 3.82 1xdiB1 VAL 49 HB 0.01 0.28 0.23 -0.04 2.12 2.61 1xdiB1 VAL 49 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.86 1xdiB1 VAL 49 HG23 0.01 -0.01 0.06 -0.04 0.95 0.97 1xdiB1 PRO 50 HA -0.12 0.10 0.48 -0.51 4.44 4.39 1xdiB1 PRO 50 HB2 0.19 0.15 -0.22 -0.04 2.28 2.35 1xdiB1 PRO 50 HB3 -0.21 0.05 -0.08 -0.04 2.02 1.74 1xdiB1 PRO 50 HG2 0.12 -0.10 -0.54 -0.04 2.03 1.47 1xdiB1 PRO 50 HG3 0.01 0.15 -0.24 -0.04 2.03 1.90 1xdiB1 PRO 50 HD2 0.09 -0.13 -0.68 -0.04 3.68 2.92 1xdiB1 PRO 50 HD3 0.04 0.25 -0.11 -0.04 3.65 3.78 1xdiB1 SER 51 H 0.09 0.55 -0.15 -0.55 8.46 8.39 1xdiB1 SER 51 HA 0.27 0.08 0.47 -0.75 4.49 4.56 1xdiB1 SER 51 HB2 -0.23 -0.06 0.04 -0.04 3.95 3.67 1xdiB1 SER 51 HB3 0.26 0.06 0.10 -0.04 3.93 4.30 1xdiB1 LYS 52 H -0.09 0.50 -0.04 -0.55 8.42 8.24 1xdiB1 LYS 52 HA -0.21 0.03 0.45 -0.75 4.32 3.84 1xdiB1 LYS 52 HB2 -0.20 0.08 0.17 -0.04 1.87 1.88 1xdiB1 LYS 52 HB3 -0.30 -0.00 -0.01 -0.04 1.79 1.44 1xdiB1 LYS 52 HG2 -0.57 -0.06 0.02 -0.04 1.46 0.81 1xdiB1 LYS 52 HG3 -1.08 -0.02 0.04 -0.04 1.46 0.35 1xdiB1 LYS 52 HD2 -0.27 0.02 -0.15 -0.04 1.69 1.25 1xdiB1 LYS 52 HD3 -0.18 0.24 0.13 -0.04 1.68 1.83 1xdiB1 LYS 52 HE2 -0.11 -0.06 0.04 -0.04 2.99 2.82 1xdiB1 LYS 52 HE3 -0.12 -0.04 0.03 -0.04 2.99 2.82 1xdiB1 THR 53 H -0.07 0.54 -0.14 -0.55 8.28 8.06 1xdiB1 THR 53 HA -0.07 -0.01 0.35 -0.75 4.39 3.90 1xdiB1 THR 53 HB -0.06 0.09 0.16 -0.04 4.32 4.47 1xdiB1 THR 53 HG23 -0.04 0.00 -0.20 -0.04 1.22 0.94 1xdiB1 PHE 54 H 0.08 0.49 -0.25 -0.55 8.34 8.11 1xdiB1 PHE 54 HA -0.04 0.01 0.34 -0.75 4.62 4.18 1xdiB1 PHE 54 HB2 -0.07 0.08 0.13 -0.04 3.15 3.24 1xdiB1 PHE 54 HB3 0.07 0.09 0.20 -0.04 3.06 3.38 1xdiB1 PHE 54 HD2 0.15 -0.00 -0.08 -0.04 7.28 7.31 1xdiB1 PHE 54 HE2 -0.13 -0.01 -0.13 -0.04 7.38 7.08 1xdiB1 PHE 54 HZ -0.58 0.03 -0.12 -0.04 7.32 6.61 1xdiB1 ILE 55 H 0.09 0.75 0.00 -0.55 8.25 8.54 1xdiB1 ILE 55 HA -0.13 -0.02 0.30 -0.75 4.18 3.57 1xdiB1 ILE 55 HB -0.08 0.02 0.20 -0.04 1.89 1.99 1xdiB1 ILE 55 HG12 -0.02 0.02 0.06 -0.04 1.49 1.51 1xdiB1 ILE 55 HG13 0.05 -0.03 0.06 -0.04 1.21 1.24 1xdiB1 ILE 55 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1xdiB1 ILE 55 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1xdiB1 ALA 56 H -0.10 0.73 -0.21 -0.55 8.40 8.28 1xdiB1 ALA 56 HA -0.08 -0.06 0.40 -0.75 4.34 3.84 1xdiB1 ALA 56 HB3 -0.09 0.03 0.12 -0.04 1.41 1.43 1xdiB1 SER 57 H -0.14 0.64 -0.03 -0.55 8.46 8.39 1xdiB1 SER 57 HA -0.11 -0.06 0.40 -0.75 4.49 3.97 1xdiB1 SER 57 HB2 -0.23 0.24 0.22 -0.04 3.95 4.14 1xdiB1 SER 57 HB3 -0.18 -0.08 -0.02 -0.04 3.93 3.60 1xdiB1 THR 58 H -0.29 0.46 -0.25 -0.55 8.28 7.65 1xdiB1 THR 58 HA -0.21 -0.00 0.39 -0.75 4.39 3.81 1xdiB1 THR 58 HB -0.26 0.20 0.17 -0.04 4.32 4.39 1xdiB1 THR 58 HG23 -0.10 -0.04 -0.07 -0.04 1.22 0.96 1xdiB1 GLY 59 H -0.11 0.44 -0.25 -0.55 8.43 7.97 1xdiB1 GLY 59 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 1xdiB1 GLY 59 HA3 -0.06 0.05 0.34 -0.51 4.01 3.83 1xdiB1 LEU 60 H -0.08 0.30 -0.16 -0.55 8.37 7.88 1xdiB1 LEU 60 HA -0.05 -0.06 0.33 -0.75 4.35 3.81 1xdiB1 LEU 60 HB2 -0.07 0.20 0.12 -0.04 1.64 1.85 1xdiB1 LEU 60 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.50 1xdiB1 LEU 60 HG -0.06 -0.05 0.11 -0.04 1.64 1.59 1xdiB1 LEU 60 HD13 -0.07 0.05 0.09 -0.04 0.93 0.95 1xdiB1 LEU 60 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 1xdiB1 ARG 61 H -0.06 0.39 -0.20 -0.55 8.46 8.03 1xdiB1 ARG 61 HA -0.03 -0.06 0.39 -0.75 4.34 3.89 1xdiB1 ARG 61 HB2 -0.04 -0.07 0.16 -0.04 1.90 1.91 1xdiB1 ARG 61 HB3 -0.03 0.25 0.11 -0.04 1.80 2.09 1xdiB1 ARG 61 HG2 -0.01 -0.10 0.16 -0.04 1.67 1.68 1xdiB1 ARG 61 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.63 1xdiB1 ARG 61 HD2 -0.01 -0.09 0.18 -0.04 3.22 3.26 1xdiB1 ARG 61 HD3 -0.00 0.36 0.15 -0.04 3.22 3.69 1xdiB1 THR 62 H -0.03 0.82 -0.16 -0.55 8.28 8.36 1xdiB1 THR 62 HA -0.00 0.05 0.54 -0.75 4.39 4.22 1xdiB1 THR 62 HB -0.03 0.29 0.31 -0.04 4.32 4.85 1xdiB1 THR 62 HG23 -0.01 -0.06 -0.08 -0.04 1.22 1.03 1xdiB1 GLU 63 H -0.03 0.24 -0.01 -0.55 8.60 8.26 1xdiB1 GLU 63 HA -0.00 0.05 0.34 -0.75 4.29 3.92 1xdiB1 GLU 63 HB2 -0.04 0.01 0.06 -0.04 2.09 2.08 1xdiB1 GLU 63 HB3 -0.05 -0.01 0.01 -0.04 1.99 1.90 1xdiB1 GLU 63 HG2 -0.03 0.02 0.02 -0.04 2.34 2.31 1xdiB1 GLU 63 HG3 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1xdiB1 LEU 64 H -0.02 0.44 -0.49 -0.55 8.37 7.76 1xdiB1 LEU 64 HA -0.02 0.06 0.69 -0.75 4.35 4.32 1xdiB1 LEU 64 HB2 -0.02 0.12 0.18 -0.04 1.64 1.88 1xdiB1 LEU 64 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.61 1xdiB1 LEU 64 HG -0.04 -0.04 -0.02 -0.04 1.64 1.50 1xdiB1 LEU 64 HD13 -0.03 -0.00 -0.14 -0.04 0.93 0.72 1xdiB1 LEU 64 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 1xdiB1 ARG 65 H 0.01 0.52 0.10 -0.55 8.46 8.54 1xdiB1 ARG 65 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 1xdiB1 ARG 65 HB2 0.02 -0.09 0.20 -0.04 1.90 1.99 1xdiB1 ARG 65 HB3 0.01 0.17 0.28 -0.04 1.80 2.22 1xdiB1 ARG 65 HG2 0.02 0.22 -0.03 -0.04 1.67 1.83 1xdiB1 ARG 65 HG3 0.02 -0.10 -0.10 -0.04 1.67 1.44 1xdiB1 ARG 65 HD2 0.01 -0.08 0.04 -0.04 3.22 3.15 1xdiB1 ARG 65 HD3 0.01 0.02 0.09 -0.04 3.22 3.30 1xdiB1 ARG 66 H 0.03 0.02 -1.29 -0.55 8.46 6.66 1xdiB1 ARG 66 HA 0.16 0.12 0.86 -0.75 4.34 4.73 1xdiB1 ARG 66 HB2 0.07 0.09 -0.06 -0.04 1.90 1.96 1xdiB1 ARG 66 HB3 0.05 0.03 -0.00 -0.04 1.80 1.84 1xdiB1 ARG 66 HG2 0.49 -0.08 0.20 -0.04 1.67 2.24 1xdiB1 ARG 66 HG3 0.24 -0.02 0.02 -0.04 1.67 1.88 1xdiB1 ARG 66 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 1xdiB1 ARG 66 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 1xdiB1 ALA 67 H 0.04 0.64 -0.01 -0.55 8.40 8.52 1xdiB1 ALA 67 HA 0.01 0.01 0.56 -0.75 4.34 4.17 1xdiB1 ALA 67 HB3 0.01 0.03 0.20 -0.04 1.41 1.60 1xdiB1 PRO 68 HA -0.14 0.05 0.14 -0.51 4.44 3.98 1xdiB1 PRO 68 HB2 0.14 0.00 -0.01 -0.04 2.28 2.37 1xdiB1 PRO 68 HB3 0.21 -0.04 -0.00 -0.04 2.02 2.14 1xdiB1 PRO 68 HG2 0.09 0.03 0.04 -0.04 2.03 2.15 1xdiB1 PRO 68 HG3 0.09 0.08 0.08 -0.04 2.03 2.25 1xdiB1 PRO 68 HD2 0.11 0.16 -0.18 -0.04 3.68 3.73 1xdiB1 PRO 68 HD3 0.06 0.22 0.16 -0.04 3.65 4.06 1xdiB1 HIS 69 H 0.33 0.26 -0.29 -0.55 8.41 8.16 1xdiB1 HIS 69 HA 0.04 0.09 0.59 -0.75 4.63 4.59 1xdiB1 HIS 69 HB2 0.02 -0.04 0.11 -0.04 3.26 3.32 1xdiB1 HIS 69 HB3 0.03 -0.02 0.06 -0.04 3.20 3.23 1xdiB1 HIS 69 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.91 1xdiB1 HIS 69 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1xdiB1 LEU 70 H -0.19 0.31 -0.32 -0.55 8.37 7.62 1xdiB1 LEU 70 HA -0.21 0.06 0.55 -0.75 4.35 4.00 1xdiB1 LEU 70 HB2 -0.05 0.11 0.23 -0.04 1.64 1.89 1xdiB1 LEU 70 HB3 0.07 -0.09 0.20 -0.04 1.64 1.78 1xdiB1 LEU 70 HG -0.75 -0.00 0.00 -0.04 1.64 0.84 1xdiB1 LEU 70 HD13 -0.09 0.01 -0.01 -0.04 0.93 0.79 1xdiB1 LEU 70 HD23 -0.13 -0.01 0.05 -0.04 0.89 0.76 1xdiB1 GLY 71 H -0.14 0.26 -0.87 -0.55 8.43 7.13 1xdiB1 GLY 71 HA2 -0.23 -0.01 0.25 -0.51 4.01 3.50 1xdiB1 GLY 71 HA3 -0.41 0.09 0.62 -0.51 4.01 3.80 1xdiB1 PHE 72 H -0.03 0.46 -0.25 -0.55 8.34 7.97 1xdiB1 PHE 72 HA -0.21 0.10 0.97 -0.75 4.62 4.73 1xdiB1 PHE 72 HB2 -0.11 0.01 0.05 -0.04 3.15 3.06 1xdiB1 PHE 72 HB3 -0.08 -0.03 -0.04 -0.04 3.06 2.86 1xdiB1 PHE 72 HD2 -0.09 0.01 -0.12 -0.04 7.28 7.04 1xdiB1 PHE 72 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.29 1xdiB1 PHE 72 HZ -0.05 -0.05 -0.01 -0.04 7.32 7.17 1xdiB1 HIS 73 H -0.11 0.15 -0.00 -0.55 8.41 7.91 1xdiB1 HIS 73 HA 0.06 0.19 0.44 -0.75 4.63 4.56 1xdiB1 HIS 73 HB2 0.02 -0.00 0.07 -0.04 3.26 3.31 1xdiB1 HIS 73 HB3 0.02 0.01 0.04 -0.04 3.20 3.23 1xdiB1 HIS 73 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.89 1xdiB1 HIS 73 HE1 0.01 0.07 -0.05 -0.04 7.75 7.74 1xdiB1 LYS 80 HA 0.00 -0.10 0.24 -0.75 4.32 3.71 1xdiB1 LYS 80 HB2 0.00 -0.02 0.08 -0.04 1.87 1.88 1xdiB1 LYS 80 HB3 0.00 -0.03 -0.13 -0.04 1.79 1.59 1xdiB1 LYS 80 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1xdiB1 LYS 80 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1xdiB1 LYS 80 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1xdiB1 LYS 80 HD3 0.01 -0.01 0.07 -0.04 1.68 1.70 1xdiB1 LYS 80 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1xdiB1 LYS 80 HE3 0.01 0.02 0.05 -0.04 2.99 3.03 1xdiB1 ILE 81 H 0.00 0.18 0.08 -0.55 8.25 7.96 1xdiB1 ILE 81 HA -0.02 0.05 0.57 -0.75 4.18 4.03 1xdiB1 ILE 81 HB -0.01 0.04 0.14 -0.04 1.89 2.03 1xdiB1 ILE 81 HG12 -0.03 -0.00 0.04 -0.04 1.49 1.46 1xdiB1 ILE 81 HG13 -0.03 -0.02 0.06 -0.04 1.21 1.17 1xdiB1 ILE 81 HG23 0.01 0.01 0.18 -0.04 0.93 1.08 1xdiB1 ILE 81 HD13 -0.02 0.03 0.06 -0.04 0.88 0.90 1xdiB1 SER 82 H -0.02 0.24 0.10 -0.55 8.46 8.23 1xdiB1 SER 82 HA -0.01 0.18 0.91 -0.75 4.49 4.82 1xdiB1 SER 82 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 1xdiB1 SER 82 HB3 -0.01 0.10 -0.01 -0.04 3.93 3.98 1xdiB1 LEU 83 H -0.02 0.24 0.20 -0.55 8.37 8.25 1xdiB1 LEU 83 HA -0.12 -0.03 0.21 -0.75 4.35 3.65 1xdiB1 LEU 83 HB2 -0.01 -0.10 0.25 -0.04 1.64 1.74 1xdiB1 LEU 83 HB3 -0.06 0.42 0.05 -0.04 1.64 2.01 1xdiB1 LEU 83 HG 0.05 -0.04 -0.05 -0.04 1.64 1.56 1xdiB1 LEU 83 HD13 0.15 0.01 -0.48 -0.04 0.93 0.57 1xdiB1 LEU 83 HD23 -0.28 -0.03 -0.04 -0.04 0.89 0.49 1xdiB1 PRO 84 HA 0.08 0.16 0.47 -0.51 4.44 4.65 1xdiB1 PRO 84 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1xdiB1 PRO 84 HB3 0.06 0.04 0.07 -0.04 2.02 2.14 1xdiB1 PRO 84 HG2 0.03 -0.02 0.04 -0.04 2.03 2.03 1xdiB1 PRO 84 HG3 0.05 0.15 0.13 -0.04 2.03 2.32 1xdiB1 PRO 84 HD2 -0.01 -0.03 -0.22 -0.04 3.68 3.38 1xdiB1 PRO 84 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1xdiB1 GLN 85 H -0.01 0.31 -0.13 -0.55 8.47 8.09 1xdiB1 GLN 85 HA 0.03 0.06 0.60 -0.75 4.36 4.30 1xdiB1 GLN 85 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1xdiB1 GLN 85 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1xdiB1 GLN 85 HG2 0.00 -0.07 0.07 -0.04 2.40 2.36 1xdiB1 GLN 85 HG3 -0.01 0.17 0.14 -0.04 2.39 2.65 1xdiB1 GLN 85 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 1xdiB1 GLN 85 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1xdiB1 ILE 86 H -0.05 0.39 -0.08 -0.55 8.25 7.95 1xdiB1 ILE 86 HA -0.02 0.01 0.42 -0.75 4.18 3.84 1xdiB1 ILE 86 HB -0.12 0.20 0.12 -0.04 1.89 2.04 1xdiB1 ILE 86 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.35 1xdiB1 ILE 86 HG13 -0.08 0.05 -0.05 -0.04 1.21 1.09 1xdiB1 ILE 86 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1xdiB1 ILE 86 HD13 -0.15 0.01 -0.10 -0.04 0.88 0.59 1xdiB1 HIS 87 H -0.00 0.51 -0.28 -0.55 8.41 8.09 1xdiB1 HIS 87 HA 0.12 -0.04 0.46 -0.75 4.63 4.41 1xdiB1 HIS 87 HB2 0.10 0.18 0.19 -0.04 3.26 3.69 1xdiB1 HIS 87 HB3 0.12 0.08 0.11 -0.04 3.20 3.47 1xdiB1 HIS 87 HD2 0.39 -0.11 -0.10 -0.04 6.97 7.11 1xdiB1 HIS 87 HE1 0.12 0.04 -0.08 -0.04 7.75 7.79 1xdiB1 ALA 88 H 0.10 0.37 -0.13 -0.55 8.40 8.20 1xdiB1 ALA 88 HA 0.06 0.02 0.50 -0.75 4.34 4.17 1xdiB1 ALA 88 HB3 0.04 0.04 0.15 -0.04 1.41 1.59 1xdiB1 ARG 89 H 0.04 0.59 -0.13 -0.55 8.46 8.41 1xdiB1 ARG 89 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 1xdiB1 ARG 89 HB2 -0.00 0.03 0.14 -0.04 1.90 2.03 1xdiB1 ARG 89 HB3 0.01 0.27 0.16 -0.04 1.80 2.19 1xdiB1 ARG 89 HG2 -0.02 -0.10 0.04 -0.04 1.67 1.55 1xdiB1 ARG 89 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.62 1xdiB1 ARG 89 HD2 -0.03 0.07 -0.00 -0.04 3.22 3.21 1xdiB1 ARG 89 HD3 -0.03 -0.04 -0.14 -0.04 3.22 2.97 1xdiB1 VAL 90 H 0.04 0.34 -0.34 -0.55 8.24 7.73 1xdiB1 VAL 90 HA -0.06 -0.01 0.37 -0.75 4.13 3.68 1xdiB1 VAL 90 HB -0.04 0.19 0.23 -0.04 2.12 2.47 1xdiB1 VAL 90 HG13 -0.56 -0.02 -0.13 -0.04 0.97 0.22 1xdiB1 VAL 90 HG23 0.02 0.05 -0.01 -0.04 0.95 0.97 1xdiB1 LYS 91 H 0.01 0.66 0.07 -0.55 8.42 8.61 1xdiB1 LYS 91 HA -0.00 0.04 0.49 -0.75 4.32 4.09 1xdiB1 LYS 91 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1xdiB1 LYS 91 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 1xdiB1 LYS 91 HG2 0.04 -0.08 0.09 -0.04 1.46 1.47 1xdiB1 LYS 91 HG3 0.06 0.47 0.22 -0.04 1.46 2.17 1xdiB1 LYS 91 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1xdiB1 LYS 91 HD3 0.04 -0.08 0.03 -0.04 1.68 1.63 1xdiB1 LYS 91 HE2 0.08 -0.08 -0.03 -0.04 2.99 2.91 1xdiB1 LYS 91 HE3 0.06 0.22 -0.00 -0.04 2.99 3.22 1xdiB1 THR 92 H 0.01 0.52 -0.33 -0.55 8.28 7.93 1xdiB1 THR 92 HA 0.00 -0.01 0.39 -0.75 4.39 4.02 1xdiB1 THR 92 HB 0.01 0.54 0.30 -0.04 4.32 5.12 1xdiB1 THR 92 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.04 1xdiB1 LEU 93 H -0.02 0.70 0.01 -0.55 8.37 8.52 1xdiB1 LEU 93 HA -0.02 0.01 0.46 -0.75 4.35 4.05 1xdiB1 LEU 93 HB2 -0.02 0.14 0.17 -0.04 1.64 1.89 1xdiB1 LEU 93 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 1xdiB1 LEU 93 HG -0.02 -0.04 0.06 -0.04 1.64 1.59 1xdiB1 LEU 93 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1xdiB1 LEU 93 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 1xdiB1 ALA 94 H -0.02 0.47 -0.31 -0.55 8.40 7.99 1xdiB1 ALA 94 HA -0.01 -0.01 0.37 -0.75 4.34 3.93 1xdiB1 ALA 94 HB3 -0.01 0.06 0.12 -0.04 1.41 1.54 1xdiB1 ALA 95 H -0.00 0.64 -0.07 -0.55 8.40 8.42 1xdiB1 ALA 95 HA -0.00 -0.03 0.36 -0.75 4.34 3.91 1xdiB1 ALA 95 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1xdiB1 ALA 96 H -0.01 0.61 -0.22 -0.55 8.40 8.24 1xdiB1 ALA 96 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1xdiB1 ALA 96 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 1xdiB1 GLN 97 H -0.02 0.66 -0.20 -0.55 8.47 8.37 1xdiB1 GLN 97 HA -0.03 -0.02 0.37 -0.75 4.36 3.93 1xdiB1 GLN 97 HB2 -0.01 0.24 0.25 -0.04 2.15 2.59 1xdiB1 GLN 97 HB3 -0.02 -0.09 -0.07 -0.04 2.02 1.80 1xdiB1 GLN 97 HG2 -0.01 0.06 0.05 -0.04 2.40 2.45 1xdiB1 GLN 97 HG3 0.00 -0.11 0.03 -0.04 2.39 2.27 1xdiB1 GLN 97 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.92 1xdiB1 GLN 97 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 1xdiB1 SER 98 H -0.02 0.63 -0.07 -0.55 8.46 8.46 1xdiB1 SER 98 HA -0.06 -0.01 0.37 -0.75 4.49 4.04 1xdiB1 SER 98 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 1xdiB1 SER 98 HB3 -0.02 0.16 0.14 -0.04 3.93 4.17 1xdiB1 ALA 99 H -0.03 0.56 -0.28 -0.55 8.40 8.10 1xdiB1 ALA 99 HA -0.03 -0.04 0.36 -0.75 4.34 3.86 1xdiB1 ALA 99 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1xdiB1 ASP 100 H -0.04 0.67 0.01 -0.55 8.40 8.49 1xdiB1 ASP 100 HA -0.04 -0.01 0.37 -0.75 4.63 4.20 1xdiB1 ASP 100 HB2 -0.05 0.15 0.21 -0.04 2.71 2.98 1xdiB1 ASP 100 HB3 -0.04 -0.08 0.02 -0.04 2.70 2.56 1xdiB1 ILE 101 H -0.12 0.56 -0.20 -0.55 8.25 7.94 1xdiB1 ILE 101 HA -0.20 -0.01 0.39 -0.75 4.18 3.61 1xdiB1 ILE 101 HB -0.27 0.19 0.04 -0.04 1.89 1.81 1xdiB1 ILE 101 HG12 -0.80 -0.06 -0.03 -0.04 1.49 0.56 1xdiB1 ILE 101 HG13 -0.24 0.03 -0.01 -0.04 1.21 0.95 1xdiB1 ILE 101 HG23 -0.69 -0.04 -0.18 -0.04 0.93 -0.02 1xdiB1 ILE 101 HD13 -0.27 -0.02 -0.09 -0.04 0.88 0.45 1xdiB1 THR 102 H -0.10 0.63 -0.06 -0.55 8.28 8.21 1xdiB1 THR 102 HA -0.07 -0.06 0.37 -0.75 4.39 3.88 1xdiB1 THR 102 HB -0.04 0.13 0.08 -0.04 4.32 4.44 1xdiB1 THR 102 HG23 -0.03 -0.03 0.02 -0.04 1.22 1.15 1xdiB1 ALA 103 H -0.06 0.44 -0.42 -0.55 8.40 7.82 1xdiB1 ALA 103 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1xdiB1 ALA 103 HB3 -0.03 0.05 0.10 -0.04 1.41 1.50 1xdiB1 GLN 104 H -0.06 0.45 -0.00 -0.55 8.47 8.31 1xdiB1 GLN 104 HA -0.02 0.02 0.24 -0.75 4.36 3.85 1xdiB1 GLN 104 HB2 -0.05 0.06 0.13 -0.04 2.15 2.25 1xdiB1 GLN 104 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 1xdiB1 GLN 104 HG2 0.00 0.02 -0.09 -0.04 2.40 2.29 1xdiB1 GLN 104 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 1xdiB1 GLN 104 HE21 0.04 -0.05 -0.05 -0.04 6.97 6.88 1xdiB1 GLN 104 HE22 0.02 0.04 -0.05 -0.04 7.69 7.67 1xdiB1 LEU 105 H -0.05 0.47 -0.31 -0.55 8.37 7.93 1xdiB1 LEU 105 HA -0.00 0.00 0.22 -0.75 4.35 3.81 1xdiB1 LEU 105 HB2 -0.03 0.10 0.07 -0.04 1.64 1.74 1xdiB1 LEU 105 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1xdiB1 LEU 105 HG -0.05 0.06 0.00 -0.04 1.64 1.61 1xdiB1 LEU 105 HD13 -0.04 -0.04 -0.07 -0.04 0.93 0.74 1xdiB1 LEU 105 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 1xdiB1 LEU 106 H -0.02 0.45 -0.19 -0.55 8.37 8.06 1xdiB1 LEU 106 HA -0.00 0.15 0.34 -0.75 4.35 4.08 1xdiB1 LEU 106 HB2 -0.01 0.17 0.26 -0.04 1.64 2.02 1xdiB1 LEU 106 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.57 1xdiB1 LEU 106 HG -0.00 -0.02 0.08 -0.04 1.64 1.65 1xdiB1 LEU 106 HD13 -0.01 0.04 0.05 -0.04 0.93 0.96 1xdiB1 LEU 106 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 1xdiB1 SER 107 H -0.01 0.54 -0.21 -0.55 8.46 8.24 1xdiB1 SER 107 HA -0.00 0.02 0.40 -0.75 4.49 4.16 1xdiB1 SER 107 HB2 -0.00 -0.07 0.15 -0.04 3.95 3.98 1xdiB1 SER 107 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 1xdiB1 MET 108 H 0.00 0.40 -0.73 -0.55 8.47 7.59 1xdiB1 MET 108 HA 0.01 0.17 0.87 -0.75 4.52 4.81 1xdiB1 MET 108 HB2 0.01 0.08 0.07 -0.04 2.15 2.27 1xdiB1 MET 108 HB3 0.01 -0.07 0.14 -0.04 2.03 2.07 1xdiB1 MET 108 HG2 0.00 -0.01 -0.55 -0.04 2.63 2.03 1xdiB1 MET 108 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.40 1xdiB1 MET 108 HE3 0.01 -0.02 -0.04 -0.04 2.10 2.00 1xdiB1 GLY 109 H 0.00 0.39 -0.01 -0.55 8.43 8.26 1xdiB1 GLY 109 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1xdiB1 GLY 109 HA3 0.01 0.12 0.44 -0.51 4.01 4.08 1xdiB1 VAL 110 H 0.01 0.18 -0.45 -0.55 8.24 7.42 1xdiB1 VAL 110 HA 0.01 0.06 0.44 -0.75 4.13 3.89 1xdiB1 VAL 110 HB 0.00 -0.05 -0.14 -0.04 2.12 1.90 1xdiB1 VAL 110 HG13 0.01 -0.02 -0.27 -0.04 0.97 0.65 1xdiB1 VAL 110 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1xdiB1 GLN 111 H 0.01 0.71 0.45 -0.55 8.47 9.10 1xdiB1 GLN 111 HA 0.01 0.08 0.61 -0.75 4.36 4.31 1xdiB1 GLN 111 HB2 0.02 0.08 0.14 -0.04 2.15 2.36 1xdiB1 GLN 111 HB3 0.01 -0.07 0.23 -0.04 2.02 2.14 1xdiB1 GLN 111 HG2 0.01 -0.06 -0.24 -0.04 2.40 2.07 1xdiB1 GLN 111 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 1xdiB1 GLN 111 HE21 0.23 -0.00 -0.09 -0.04 6.97 7.06 1xdiB1 GLN 111 HE22 0.08 -0.03 -0.13 -0.04 7.69 7.57 1xdiB1 VAL 112 H 0.00 0.18 0.13 -0.55 8.24 8.00 1xdiB1 VAL 112 HA -0.01 0.28 1.27 -0.75 4.13 4.92 1xdiB1 VAL 112 HB -0.01 -0.00 0.15 -0.04 2.12 2.22 1xdiB1 VAL 112 HG13 -0.01 -0.04 -0.18 -0.04 0.97 0.70 1xdiB1 VAL 112 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.74 1xdiB1 ILE 113 H -0.03 0.58 0.17 -0.55 8.25 8.42 1xdiB1 ILE 113 HA -0.00 0.20 0.97 -0.75 4.18 4.60 1xdiB1 ILE 113 HB -0.06 -0.01 0.02 -0.04 1.89 1.80 1xdiB1 ILE 113 HG12 0.02 0.02 -0.18 -0.04 1.49 1.32 1xdiB1 ILE 113 HG13 -0.04 -0.01 -0.21 -0.04 1.21 0.91 1xdiB1 ILE 113 HG23 0.01 -0.02 -0.52 -0.04 0.93 0.35 1xdiB1 ILE 113 HD13 -0.05 0.01 -0.17 -0.04 0.88 0.62 1xdiB1 ALA 114 H 0.00 0.17 0.14 -0.55 8.40 8.16 1xdiB1 ALA 114 HA -0.00 0.24 0.75 -0.75 4.34 4.57 1xdiB1 ALA 114 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1xdiB1 GLY 115 H 0.00 0.48 0.13 -0.55 8.43 8.50 1xdiB1 GLY 115 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 1xdiB1 GLY 115 HA3 0.01 0.12 0.16 -0.51 4.01 3.79 1xdiB1 ARG 116 H 0.01 0.85 0.30 -0.55 8.46 9.06 1xdiB1 ARG 116 HA 0.01 -0.01 0.75 -0.75 4.34 4.33 1xdiB1 ARG 116 HB2 0.01 -0.04 0.06 -0.04 1.90 1.88 1xdiB1 ARG 116 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 1xdiB1 ARG 116 HG2 0.01 0.24 0.07 -0.04 1.67 1.95 1xdiB1 ARG 116 HG3 0.01 -0.13 0.11 -0.04 1.67 1.61 1xdiB1 ARG 116 HD2 0.00 0.05 0.02 -0.04 3.22 3.26 1xdiB1 ARG 116 HD3 0.00 -0.07 0.01 -0.04 3.22 3.13 1xdiB1 GLY 117 H 0.00 0.05 0.18 -0.55 8.43 8.11 1xdiB1 GLY 117 HA2 0.01 0.34 0.97 -0.51 4.01 4.82 1xdiB1 GLY 117 HA3 0.00 -0.05 0.26 -0.51 4.01 3.71 1xdiB1 GLU 118 H 0.02 0.31 0.14 -0.55 8.60 8.52 1xdiB1 GLU 118 HA 0.01 0.09 0.66 -0.75 4.29 4.29 1xdiB1 GLU 118 HB2 0.01 0.11 -0.21 -0.04 2.09 1.95 1xdiB1 GLU 118 HB3 0.02 -0.04 -0.05 -0.04 1.99 1.88 1xdiB1 GLU 118 HG2 0.02 0.27 -0.19 -0.04 2.34 2.40 1xdiB1 GLU 118 HG3 0.01 -0.06 -0.17 -0.04 2.34 2.07 1xdiB1 LEU 119 H 0.01 0.71 0.36 -0.55 8.37 8.90 1xdiB1 LEU 119 HA 0.02 0.15 0.72 -0.75 4.35 4.49 1xdiB1 LEU 119 HB2 0.00 -0.02 0.09 -0.04 1.64 1.68 1xdiB1 LEU 119 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 1xdiB1 LEU 119 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 1xdiB1 LEU 119 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.67 1xdiB1 LEU 119 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.82 1xdiB1 ILE 120 H 0.05 0.51 0.29 -0.55 8.25 8.55 1xdiB1 ILE 120 HA 0.03 0.19 0.63 -0.75 4.18 4.28 1xdiB1 ILE 120 HB 0.02 0.01 0.10 -0.04 1.89 1.98 1xdiB1 ILE 120 HG12 0.04 -0.01 -0.32 -0.04 1.49 1.16 1xdiB1 ILE 120 HG13 0.04 -0.01 -0.30 -0.04 1.21 0.89 1xdiB1 ILE 120 HG23 0.03 0.03 -0.29 -0.04 0.93 0.66 1xdiB1 ILE 120 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.72 1xdiB1 ASP 121 H 0.06 0.03 0.04 -0.55 8.40 7.97 1xdiB1 ASP 121 HA 0.05 -0.05 0.41 -0.75 4.63 4.28 1xdiB1 ASP 121 HB2 0.08 -0.05 -0.07 -0.04 2.71 2.62 1xdiB1 ASP 121 HB3 0.07 0.16 -0.17 -0.04 2.70 2.72 1xdiB1 SER 122 H 0.02 0.07 0.19 -0.55 8.46 8.20 1xdiB1 SER 122 HA 0.01 0.08 0.42 -0.75 4.49 4.25 1xdiB1 SER 122 HB2 0.01 -0.05 0.16 -0.04 3.95 4.03 1xdiB1 SER 122 HB3 0.01 0.01 -0.07 -0.04 3.93 3.83 1xdiB1 THR 123 H 0.02 0.13 -0.22 -0.55 8.28 7.66 1xdiB1 THR 123 HA 0.01 0.20 0.53 -0.75 4.39 4.38 1xdiB1 THR 123 HB 0.00 -0.09 -0.13 -0.04 4.32 4.06 1xdiB1 THR 123 HG23 0.00 -0.04 -0.13 -0.04 1.22 1.01 1xdiB1 PRO 124 HA 0.04 0.14 0.47 -0.51 4.44 4.59 1xdiB1 PRO 124 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.21 1xdiB1 PRO 124 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 1xdiB1 PRO 124 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1xdiB1 PRO 124 HG3 0.02 0.17 0.04 -0.04 2.03 2.22 1xdiB1 PRO 124 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1xdiB1 PRO 124 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1xdiB1 GLY 125 H 0.01 0.07 -0.26 -0.55 8.43 7.70 1xdiB1 GLY 125 HA2 0.01 0.31 1.00 -0.51 4.01 4.82 1xdiB1 GLY 125 HA3 0.00 -0.04 0.34 -0.51 4.01 3.80 1xdiB1 LEU 126 H -0.01 0.23 -0.23 -0.55 8.37 7.80 1xdiB1 LEU 126 HA -0.07 0.03 0.56 -0.75 4.35 4.12 1xdiB1 LEU 126 HB2 -0.12 0.01 0.02 -0.04 1.64 1.51 1xdiB1 LEU 126 HB3 -0.14 0.07 -0.05 -0.04 1.64 1.47 1xdiB1 LEU 126 HG -0.01 0.44 0.12 -0.04 1.64 2.15 1xdiB1 LEU 126 HD13 -0.02 -0.03 0.07 -0.04 0.93 0.91 1xdiB1 LEU 126 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 1xdiB1 ALA 127 H -0.10 0.06 0.20 -0.55 8.40 8.01 1xdiB1 ALA 127 HA -0.10 0.15 0.60 -0.75 4.34 4.23 1xdiB1 ALA 127 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 1xdiB1 ARG 128 H -0.14 0.02 0.05 -0.55 8.46 7.84 1xdiB1 ARG 128 HA -0.07 0.29 0.97 -0.75 4.34 4.77 1xdiB1 ARG 128 HB2 -0.03 -0.02 0.03 -0.04 1.90 1.84 1xdiB1 ARG 128 HB3 -0.04 -0.09 0.16 -0.04 1.80 1.79 1xdiB1 ARG 128 HG2 0.01 0.03 -0.22 -0.04 1.67 1.45 1xdiB1 ARG 128 HG3 0.02 0.04 -0.24 -0.04 1.67 1.44 1xdiB1 ARG 128 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1xdiB1 ARG 128 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.08 1xdiB1 HIS 129 H 0.06 0.53 0.21 -0.55 8.41 8.65 1xdiB1 HIS 129 HA 0.02 0.06 0.61 -0.75 4.63 4.57 1xdiB1 HIS 129 HB2 0.03 0.04 -0.06 -0.04 3.26 3.23 1xdiB1 HIS 129 HB3 0.02 -0.20 0.09 -0.04 3.20 3.08 1xdiB1 HIS 129 HD2 0.03 0.12 -0.07 -0.04 6.97 7.01 1xdiB1 HIS 129 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1xdiB1 ARG 130 H 0.15 0.10 0.18 -0.55 8.46 8.34 1xdiB1 ARG 130 HA 0.08 0.39 0.99 -0.75 4.34 5.05 1xdiB1 ARG 130 HB2 0.05 -0.00 -0.21 -0.04 1.90 1.69 1xdiB1 ARG 130 HB3 0.05 -0.08 -0.15 -0.04 1.80 1.58 1xdiB1 ARG 130 HG2 0.04 -0.06 -0.21 -0.04 1.67 1.40 1xdiB1 ARG 130 HG3 0.04 0.08 -0.19 -0.04 1.67 1.56 1xdiB1 ARG 130 HD2 0.01 0.03 -0.13 -0.04 3.22 3.10 1xdiB1 ARG 130 HD3 0.02 -0.04 -0.11 -0.04 3.22 3.05 1xdiB1 ILE 131 H 0.10 0.54 0.23 -0.55 8.25 8.56 1xdiB1 ILE 131 HA 0.06 0.25 1.07 -0.75 4.18 4.81 1xdiB1 ILE 131 HB 0.08 0.05 0.04 -0.04 1.89 2.02 1xdiB1 ILE 131 HG12 0.02 -0.03 -0.22 -0.04 1.49 1.22 1xdiB1 ILE 131 HG13 0.05 -0.06 -0.60 -0.04 1.21 0.56 1xdiB1 ILE 131 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.57 1xdiB1 ILE 131 HD13 0.02 0.00 -0.20 -0.04 0.88 0.67 1xdiB1 LYS 132 H 0.05 0.41 0.16 -0.55 8.42 8.49 1xdiB1 LYS 132 HA 0.09 0.10 0.65 -0.75 4.32 4.41 1xdiB1 LYS 132 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1xdiB1 LYS 132 HB3 0.03 0.03 0.04 -0.04 1.79 1.86 1xdiB1 LYS 132 HG2 0.04 0.03 -0.49 -0.04 1.46 1.00 1xdiB1 LYS 132 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 1xdiB1 LYS 132 HD2 0.02 0.01 -0.11 -0.04 1.69 1.57 1xdiB1 LYS 132 HD3 0.02 0.00 -0.16 -0.04 1.68 1.51 1xdiB1 LYS 132 HE2 0.01 0.01 -0.09 -0.04 2.99 2.89 1xdiB1 LYS 132 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.84 1xdiB1 ALA 133 H 0.13 1.05 0.40 -0.55 8.40 9.43 1xdiB1 ALA 133 HA 0.03 0.28 0.91 -0.75 4.34 4.81 1xdiB1 ALA 133 HB3 0.05 -0.02 -0.11 -0.04 1.41 1.29 1xdiB1 THR 134 H 0.02 0.68 0.20 -0.55 8.28 8.63 1xdiB1 THR 134 HA 0.03 0.21 1.00 -0.75 4.39 4.87 1xdiB1 THR 134 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1xdiB1 THR 134 HG23 0.01 0.07 -0.13 -0.04 1.22 1.13 1xdiB1 ALA 135 H 0.02 0.79 0.15 -0.55 8.40 8.81 1xdiB1 ALA 135 HA 0.01 0.13 0.63 -0.75 4.34 4.35 1xdiB1 ALA 135 HB3 0.02 -0.03 -0.01 -0.04 1.41 1.35 1xdiB1 ALA 136 H 0.01 0.23 0.14 -0.55 8.40 8.22 1xdiB1 ALA 136 HA 0.01 0.12 0.55 -0.75 4.34 4.26 1xdiB1 ALA 136 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1xdiB1 ASP 137 H 0.01 0.05 -0.13 -0.55 8.40 7.78 1xdiB1 ASP 137 HA 0.01 0.11 0.35 -0.75 4.63 4.35 1xdiB1 ASP 137 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 1xdiB1 ASP 137 HB3 0.01 0.03 0.21 -0.04 2.70 2.91 1xdiB1 GLY 138 H 0.01 0.41 -1.20 -0.55 8.43 7.11 1xdiB1 GLY 138 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 1xdiB1 GLY 138 HA3 0.01 0.01 0.30 -0.51 4.01 3.81 1xdiB1 SER 139 H 0.01 0.62 -0.44 -0.55 8.46 8.11 1xdiB1 SER 139 HA 0.01 0.00 0.37 -0.75 4.49 4.12 1xdiB1 SER 139 HB2 0.02 0.06 -0.02 -0.04 3.95 3.97 1xdiB1 SER 139 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 1xdiB1 THR 140 H 0.01 0.14 0.23 -0.55 8.28 8.11 1xdiB1 THR 140 HA 0.03 0.34 1.20 -0.75 4.39 5.21 1xdiB1 THR 140 HB 0.03 -0.05 0.02 -0.04 4.32 4.28 1xdiB1 THR 140 HG23 0.02 0.01 -0.11 -0.04 1.22 1.09 1xdiB1 SER 141 H 0.06 0.46 0.26 -0.55 8.46 8.69 1xdiB1 SER 141 HA -0.01 0.06 0.64 -0.75 4.49 4.43 1xdiB1 SER 141 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 1xdiB1 SER 141 HB3 0.06 0.06 -0.23 -0.04 3.93 3.78 1xdiB1 GLU 142 H -0.11 0.18 0.16 -0.55 8.60 8.28 1xdiB1 GLU 142 HA 0.09 0.29 0.96 -0.75 4.29 4.88 1xdiB1 GLU 142 HB2 -0.05 0.01 0.03 -0.04 2.09 2.04 1xdiB1 GLU 142 HB3 0.00 -0.01 -0.11 -0.04 1.99 1.83 1xdiB1 GLU 142 HG2 0.03 -0.01 -0.18 -0.04 2.34 2.14 1xdiB1 GLU 142 HG3 0.00 -0.07 -0.19 -0.04 2.34 2.04 1xdiB1 HIS 143 H 0.16 0.38 0.22 -0.55 8.41 8.63 1xdiB1 HIS 143 HA 0.02 0.17 0.98 -0.75 4.63 5.04 1xdiB1 HIS 143 HB2 0.02 -0.05 0.00 -0.04 3.26 3.20 1xdiB1 HIS 143 HB3 0.02 0.10 -0.05 -0.04 3.20 3.22 1xdiB1 HIS 143 HD2 0.01 0.19 -0.22 -0.04 6.97 6.91 1xdiB1 HIS 143 HE1 0.01 -0.02 -0.14 -0.04 7.75 7.56 1xdiB1 GLU 144 H 0.05 0.15 0.13 -0.55 8.60 8.37 1xdiB1 GLU 144 HA 0.06 0.20 0.72 -0.75 4.29 4.52 1xdiB1 GLU 144 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1xdiB1 GLU 144 HB3 0.03 0.04 -0.04 -0.04 1.99 1.99 1xdiB1 GLU 144 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 1xdiB1 GLU 144 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1xdiB1 ALA 145 H 0.09 0.78 0.22 -0.55 8.40 8.94 1xdiB1 ALA 145 HA 0.07 0.11 0.82 -0.75 4.34 4.59 1xdiB1 ALA 145 HB3 0.10 0.02 -0.23 -0.04 1.41 1.25 1xdiB1 ASP 146 H 0.06 0.39 0.34 -0.55 8.40 8.65 1xdiB1 ASP 146 HA 0.07 0.07 0.73 -0.75 4.63 4.74 1xdiB1 ASP 146 HB2 0.04 0.05 0.26 -0.04 2.71 3.03 1xdiB1 ASP 146 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 1xdiB1 VAL 147 H 0.08 0.56 0.37 -0.55 8.24 8.70 1xdiB1 VAL 147 HA 0.18 0.36 1.16 -0.75 4.13 5.07 1xdiB1 VAL 147 HB 0.04 -0.07 0.10 -0.04 2.12 2.15 1xdiB1 VAL 147 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1xdiB1 VAL 147 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.86 1xdiB1 VAL 148 H 0.16 0.79 0.42 -0.55 8.24 9.06 1xdiB1 VAL 148 HA 0.04 0.32 1.18 -0.75 4.13 4.92 1xdiB1 VAL 148 HB -0.08 0.01 0.05 -0.04 2.12 2.06 1xdiB1 VAL 148 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.70 1xdiB1 VAL 148 HG23 0.02 0.00 -0.28 -0.04 0.95 0.64 1xdiB1 LEU 149 H 0.03 0.49 0.23 -0.55 8.37 8.57 1xdiB1 LEU 149 HA 0.10 0.34 0.92 -0.75 4.35 4.94 1xdiB1 LEU 149 HB2 0.01 0.07 -0.19 -0.04 1.64 1.48 1xdiB1 LEU 149 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1xdiB1 LEU 149 HG 0.01 -0.08 -0.56 -0.04 1.64 0.96 1xdiB1 LEU 149 HD13 0.02 0.00 -0.36 -0.04 0.93 0.55 1xdiB1 LEU 149 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 1xdiB1 VAL 150 H 0.04 0.94 0.37 -0.55 8.24 9.04 1xdiB1 VAL 150 HA 0.01 0.02 0.70 -0.75 4.13 4.11 1xdiB1 VAL 150 HB 0.02 -0.01 0.28 -0.04 2.12 2.37 1xdiB1 VAL 150 HG13 0.01 -0.03 0.03 -0.04 0.97 0.95 1xdiB1 VAL 150 HG23 -0.00 0.04 -0.01 -0.04 0.95 0.94 1xdiB1 ALA 151 H 0.02 0.63 0.32 -0.55 8.40 8.83 1xdiB1 ALA 151 HA 0.02 0.22 0.87 -0.75 4.34 4.70 1xdiB1 ALA 151 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1xdiB1 THR 152 H 0.03 0.21 0.05 -0.55 8.28 8.02 1xdiB1 THR 152 HA 0.03 0.04 0.55 -0.75 4.39 4.26 1xdiB1 THR 152 HB 0.03 0.04 0.23 -0.04 4.32 4.57 1xdiB1 THR 152 HG23 0.02 -0.01 0.05 -0.04 1.22 1.23 1xdiB1 GLY 153 H 0.04 -0.00 -0.17 -0.55 8.43 7.76 1xdiB1 GLY 153 HA2 0.06 -0.18 0.34 -0.51 4.01 3.72 1xdiB1 GLY 153 HA3 0.06 0.04 0.43 -0.51 4.01 4.04 1xdiB1 ALA 154 H 0.09 0.11 0.22 -0.55 8.40 8.28 1xdiB1 ALA 154 HA 0.08 0.22 0.89 -0.75 4.34 4.77 1xdiB1 ALA 154 HB3 0.14 -0.01 -0.23 -0.04 1.41 1.26 1xdiB1 SER 155 H 0.08 0.64 0.32 -0.55 8.46 8.95 1xdiB1 SER 155 HA 0.08 0.15 0.88 -0.75 4.49 4.85 1xdiB1 SER 155 HB2 0.02 0.02 0.00 -0.04 3.95 3.95 1xdiB1 SER 155 HB3 -0.01 0.10 0.05 -0.04 3.93 4.04 1xdiB1 PRO 156 HA 0.15 0.08 0.57 -0.51 4.44 4.72 1xdiB1 PRO 156 HB2 -0.31 0.04 0.11 -0.04 2.28 2.07 1xdiB1 PRO 156 HB3 -0.80 0.06 0.12 -0.04 2.02 1.36 1xdiB1 PRO 156 HG2 -0.49 0.01 0.09 -0.04 2.03 1.60 1xdiB1 PRO 156 HG3 -0.47 0.01 0.08 -0.04 2.03 1.60 1xdiB1 PRO 156 HD2 -0.09 0.14 0.20 -0.04 3.68 3.90 1xdiB1 PRO 156 HD3 0.04 0.10 0.20 -0.04 3.65 3.95 1xdiB1 ARG 157 H 0.14 0.33 0.27 -0.55 8.46 8.64 1xdiB1 ARG 157 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1xdiB1 ARG 157 HB2 0.06 0.03 -0.23 -0.04 1.90 1.71 1xdiB1 ARG 157 HB3 0.10 0.04 -0.31 -0.04 1.80 1.58 1xdiB1 ARG 157 HG2 0.02 -0.03 -0.66 -0.04 1.67 0.96 1xdiB1 ARG 157 HG3 0.01 0.04 -0.18 -0.04 1.67 1.51 1xdiB1 ARG 157 HD2 0.06 -0.19 -0.09 -0.04 3.22 2.96 1xdiB1 ARG 157 HD3 0.03 0.02 -0.14 -0.04 3.22 3.09 1xdiB1 ILE 158 H -0.02 0.16 0.10 -0.55 8.25 7.95 1xdiB1 ILE 158 HA -0.05 0.19 1.01 -0.75 4.18 4.58 1xdiB1 ILE 158 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 1xdiB1 ILE 158 HG12 -0.11 0.03 -0.14 -0.04 1.49 1.23 1xdiB1 ILE 158 HG13 -0.10 0.16 -0.25 -0.04 1.21 0.98 1xdiB1 ILE 158 HG23 -0.05 0.01 -0.37 -0.04 0.93 0.48 1xdiB1 ILE 158 HD13 -0.09 -0.01 -0.04 -0.04 0.88 0.70 1xdiB1 LEU 159 H -0.03 0.20 0.04 -0.55 8.37 8.04 1xdiB1 LEU 159 HA -0.02 0.17 0.55 -0.75 4.35 4.30 1xdiB1 LEU 159 HB2 -0.01 0.03 0.04 -0.04 1.64 1.65 1xdiB1 LEU 159 HB3 -0.03 -0.06 0.08 -0.04 1.64 1.60 1xdiB1 LEU 159 HG -0.02 -0.22 -0.07 -0.04 1.64 1.28 1xdiB1 LEU 159 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.91 1xdiB1 LEU 159 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.70 1xdiB1 PRO 160 HA -0.03 0.11 0.38 -0.51 4.44 4.39 1xdiB1 PRO 160 HB2 -0.02 0.05 0.05 -0.04 2.28 2.33 1xdiB1 PRO 160 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1xdiB1 PRO 160 HG2 -0.02 0.04 0.04 -0.04 2.03 2.06 1xdiB1 PRO 160 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1xdiB1 PRO 160 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1xdiB1 PRO 160 HD3 -0.02 0.31 0.28 -0.04 3.65 4.19 1xdiB1 SER 161 H -0.02 0.02 -0.50 -0.55 8.46 7.41 1xdiB1 SER 161 HA -0.03 0.18 0.69 -0.75 4.49 4.58 1xdiB1 SER 161 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.88 1xdiB1 SER 161 HB3 -0.02 0.05 0.16 -0.04 3.93 4.09 1xdiB1 ALA 162 H -0.03 0.29 -0.36 -0.55 8.40 7.76 1xdiB1 ALA 162 HA -0.05 0.26 0.68 -0.75 4.34 4.48 1xdiB1 ALA 162 HB3 -0.04 -0.04 -0.03 -0.04 1.41 1.26 1xdiB1 GLN 163 H -0.04 0.12 -0.18 -0.55 8.47 7.82 1xdiB1 GLN 163 HA -0.06 0.03 0.39 -0.75 4.36 3.97 1xdiB1 GLN 163 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.15 1xdiB1 GLN 163 HB3 -0.05 0.10 -0.00 -0.04 2.02 2.03 1xdiB1 GLN 163 HG2 -0.04 -0.02 -0.08 -0.04 2.40 2.22 1xdiB1 GLN 163 HG3 -0.04 0.03 0.02 -0.04 2.39 2.36 1xdiB1 GLN 163 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.86 1xdiB1 GLN 163 HE22 -0.03 -0.00 0.01 -0.04 7.69 7.62 1xdiB1 PRO 164 HA -0.08 0.01 0.28 -0.51 4.44 4.14 1xdiB1 PRO 164 HB2 -0.12 0.01 -0.07 -0.04 2.28 2.07 1xdiB1 PRO 164 HB3 -0.14 -0.13 -0.01 -0.04 2.02 1.70 1xdiB1 PRO 164 HG2 -0.15 -0.02 0.02 -0.04 2.03 1.84 1xdiB1 PRO 164 HG3 -0.12 0.05 -0.01 -0.04 2.03 1.91 1xdiB1 PRO 164 HD2 -0.09 0.06 0.15 -0.04 3.68 3.76 1xdiB1 PRO 164 HD3 -0.08 0.24 0.29 -0.04 3.65 4.07 1xdiB1 ASP 165 H -0.08 0.73 0.45 -0.55 8.40 8.95 1xdiB1 ASP 165 HA -0.06 0.30 1.01 -0.75 4.63 5.13 1xdiB1 ASP 165 HB2 -0.05 -0.73 0.26 -0.04 2.71 2.15 1xdiB1 ASP 165 HB3 -0.04 0.13 0.08 -0.04 2.70 2.83 1xdiB1 GLY 166 H -0.07 0.21 0.19 -0.55 8.43 8.20 1xdiB1 GLY 166 HA2 -0.10 -0.05 0.31 -0.51 4.01 3.66 1xdiB1 GLY 166 HA3 -0.07 0.25 0.82 -0.51 4.01 4.50 1xdiB1 GLU 167 H -0.04 -0.13 -0.09 -0.55 8.60 7.79 1xdiB1 GLU 167 HA 0.01 0.30 0.86 -0.75 4.29 4.70 1xdiB1 GLU 167 HB2 -0.03 -0.12 0.13 -0.04 2.09 2.03 1xdiB1 GLU 167 HB3 -0.02 0.09 -0.06 -0.04 1.99 1.96 1xdiB1 GLU 167 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1xdiB1 GLU 167 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 1xdiB1 ARG 168 H -0.04 -0.08 0.15 -0.55 8.46 7.95 1xdiB1 ARG 168 HA 0.06 0.28 0.92 -0.75 4.34 4.84 1xdiB1 ARG 168 HB2 -0.09 -0.07 0.07 -0.04 1.90 1.77 1xdiB1 ARG 168 HB3 -0.16 0.02 -0.07 -0.04 1.80 1.55 1xdiB1 ARG 168 HG2 -0.34 0.18 0.04 -0.04 1.67 1.51 1xdiB1 ARG 168 HG3 -0.10 -0.11 -0.19 -0.04 1.67 1.22 1xdiB1 ARG 168 HD2 -0.09 -0.09 -0.04 -0.04 3.22 2.96 1xdiB1 ARG 168 HD3 -0.15 0.04 -0.09 -0.04 3.22 2.98 1xdiB1 ILE 169 H -0.06 0.03 0.16 -0.55 8.25 7.83 1xdiB1 ILE 169 HA -0.07 0.21 0.82 -0.75 4.18 4.39 1xdiB1 ILE 169 HB -0.07 -0.09 0.16 -0.04 1.89 1.85 1xdiB1 ILE 169 HG12 -0.06 0.20 -0.12 -0.04 1.49 1.46 1xdiB1 ILE 169 HG13 -0.07 -0.03 -0.13 -0.04 1.21 0.94 1xdiB1 ILE 169 HG23 -0.07 0.00 -0.32 -0.04 0.93 0.50 1xdiB1 ILE 169 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.62 1xdiB1 LEU 170 H -0.09 0.88 0.34 -0.55 8.37 8.96 1xdiB1 LEU 170 HA -0.14 0.01 1.04 -0.75 4.35 4.51 1xdiB1 LEU 170 HB2 -0.17 0.02 -0.06 -0.04 1.64 1.39 1xdiB1 LEU 170 HB3 -0.20 -0.00 -0.08 -0.04 1.64 1.32 1xdiB1 LEU 170 HG -0.04 0.01 -0.61 -0.04 1.64 0.95 1xdiB1 LEU 170 HD13 -0.18 0.02 -0.22 -0.04 0.93 0.52 1xdiB1 LEU 170 HD23 -0.08 0.01 -0.55 -0.04 0.89 0.22 1xdiB1 THR 171 H -0.25 0.09 0.20 -0.55 8.28 7.77 1xdiB1 THR 171 HA -0.30 0.27 0.87 -0.75 4.39 4.47 1xdiB1 THR 171 HB -0.94 0.02 0.23 -0.04 4.32 3.58 1xdiB1 THR 171 HG23 -0.32 0.04 0.04 -0.04 1.22 0.94 1xdiB1 TRP 172 H -0.62 0.24 0.19 -0.55 7.97 7.23 1xdiB1 TRP 172 HA -0.43 0.12 0.29 -0.75 4.62 3.84 1xdiB1 TRP 172 HB2 -0.06 0.05 0.09 -0.04 3.23 3.28 1xdiB1 TRP 172 HB3 -0.15 0.05 0.09 -0.04 3.23 3.17 1xdiB1 TRP 172 HD1 0.08 0.18 -0.17 -0.04 7.22 7.27 1xdiB1 TRP 172 HE1 0.05 -0.06 -0.07 -0.04 10.20 10.08 1xdiB1 TRP 172 HE3 -0.01 0.10 0.16 -0.04 7.59 7.80 1xdiB1 TRP 172 HZ2 0.04 -0.08 -0.08 -0.04 7.44 7.28 1xdiB1 TRP 172 HZ3 0.02 0.14 0.12 -0.04 7.13 7.37 1xdiB1 TRP 172 HH2 0.03 0.14 -0.04 -0.04 7.19 7.29 1xdiB1 ARG 173 H -0.62 -0.02 -0.34 -0.55 8.46 6.92 1xdiB1 ARG 173 HA 0.01 0.29 0.58 -0.75 4.34 4.47 1xdiB1 ARG 173 HB2 -0.22 -0.04 0.00 -0.04 1.90 1.60 1xdiB1 ARG 173 HB3 -0.04 0.07 0.10 -0.04 1.80 1.89 1xdiB1 ARG 173 HG2 0.18 0.19 -0.09 -0.04 1.67 1.91 1xdiB1 ARG 173 HG3 -0.48 -0.14 -0.01 -0.04 1.67 1.00 1xdiB1 ARG 173 HD2 -0.16 0.01 0.01 -0.04 3.22 3.04 1xdiB1 ARG 173 HD3 0.00 0.04 -0.02 -0.04 3.22 3.21 1xdiB1 GLN 174 H -0.30 0.22 -0.22 -0.55 8.47 7.63 1xdiB1 GLN 174 HA -0.18 0.20 0.62 -0.75 4.36 4.25 1xdiB1 GLN 174 HB2 -0.21 -0.06 0.11 -0.04 2.15 1.94 1xdiB1 GLN 174 HB3 -0.15 0.11 0.11 -0.04 2.02 2.04 1xdiB1 GLN 174 HG2 -0.14 0.13 -0.02 -0.04 2.40 2.33 1xdiB1 GLN 174 HG3 -0.21 -0.14 -0.06 -0.04 2.39 1.94 1xdiB1 GLN 174 HE21 -0.11 0.03 -0.39 -0.04 6.97 6.47 1xdiB1 GLN 174 HE22 -0.10 0.11 -0.10 -0.04 7.69 7.56 1xdiB1 LEU 175 H -0.48 0.22 -0.29 -0.55 8.37 7.28 1xdiB1 LEU 175 HA -0.31 0.06 0.23 -0.75 4.35 3.57 1xdiB1 LEU 175 HB2 -1.10 0.08 0.04 -0.04 1.64 0.63 1xdiB1 LEU 175 HB3 -0.41 0.03 -0.07 -0.04 1.64 1.15 1xdiB1 LEU 175 HG -0.41 -0.01 -0.04 -0.04 1.64 1.14 1xdiB1 LEU 175 HD13 -0.70 0.05 0.00 -0.04 0.93 0.25 1xdiB1 LEU 175 HD23 -0.29 0.00 -0.09 -0.04 0.89 0.47 1xdiB1 TYR 176 H -1.04 0.18 -0.29 -0.55 8.29 6.59 1xdiB1 TYR 176 HA -1.54 0.09 0.36 -0.75 4.56 2.72 1xdiB1 TYR 176 HB2 -0.18 0.05 0.01 -0.04 3.06 2.89 1xdiB1 TYR 176 HB3 -0.27 -0.01 0.17 -0.04 2.98 2.83 1xdiB1 TYR 176 HD2 -0.14 0.05 -0.05 -0.04 7.15 6.97 1xdiB1 TYR 176 HE2 -0.27 0.03 -0.05 -0.04 6.85 6.52 1xdiB1 ASP 177 H -0.24 0.39 -0.85 -0.55 8.40 7.15 1xdiB1 ASP 177 HA -0.03 0.11 0.79 -0.75 4.63 4.74 1xdiB1 ASP 177 HB2 -0.10 0.31 0.14 -0.04 2.71 3.02 1xdiB1 ASP 177 HB3 -0.04 -0.06 0.14 -0.04 2.70 2.69 1xdiB1 LEU 178 H -0.06 0.45 0.02 -0.55 8.37 8.25 1xdiB1 LEU 178 HA 0.04 0.06 0.62 -0.75 4.35 4.31 1xdiB1 LEU 178 HB2 0.15 0.03 -0.02 -0.04 1.64 1.76 1xdiB1 LEU 178 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1xdiB1 LEU 178 HG -0.09 -0.01 -0.00 -0.04 1.64 1.50 1xdiB1 LEU 178 HD13 -0.14 0.01 -0.00 -0.04 0.93 0.75 1xdiB1 LEU 178 HD23 -0.13 -0.02 -0.01 -0.04 0.89 0.68 1xdiB1 ASP 179 H 0.07 0.07 0.14 -0.55 8.40 8.14 1xdiB1 ASP 179 HA 0.09 0.08 0.48 -0.75 4.63 4.53 1xdiB1 ASP 179 HB2 0.06 -0.03 0.24 -0.04 2.71 2.94 1xdiB1 ASP 179 HB3 0.05 -0.01 0.08 -0.04 2.70 2.79 1xdiB1 ALA 180 H 0.06 0.06 0.10 -0.55 8.40 8.07 1xdiB1 ALA 180 HA 0.05 0.11 0.79 -0.75 4.34 4.53 1xdiB1 ALA 180 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1xdiB1 LEU 181 H 0.06 0.08 0.15 -0.55 8.37 8.12 1xdiB1 LEU 181 HA 0.14 0.06 0.39 -0.75 4.35 4.18 1xdiB1 LEU 181 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 1xdiB1 LEU 181 HB3 0.14 0.13 0.01 -0.04 1.64 1.88 1xdiB1 LEU 181 HG 0.06 -0.09 0.12 -0.04 1.64 1.69 1xdiB1 LEU 181 HD13 0.07 0.01 0.02 -0.04 0.93 0.99 1xdiB1 LEU 181 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.01 1xdiB1 PRO 182 HA 0.10 0.04 0.41 -0.51 4.44 4.48 1xdiB1 PRO 182 HB2 -0.03 0.02 -0.08 -0.04 2.28 2.15 1xdiB1 PRO 182 HB3 0.07 -0.09 -0.04 -0.04 2.02 1.93 1xdiB1 PRO 182 HG2 -0.42 -0.01 -0.01 -0.04 2.03 1.56 1xdiB1 PRO 182 HG3 -0.64 0.11 0.01 -0.04 2.03 1.46 1xdiB1 PRO 182 HD2 0.08 0.09 0.14 -0.04 3.68 3.95 1xdiB1 PRO 182 HD3 0.05 0.17 0.18 -0.04 3.65 4.01 1xdiB1 ASP 183 H 0.17 0.05 0.16 -0.55 8.40 8.23 1xdiB1 ASP 183 HA 0.09 0.21 0.60 -0.75 4.63 4.78 1xdiB1 ASP 183 HB2 0.10 -0.11 0.16 -0.04 2.71 2.82 1xdiB1 ASP 183 HB3 0.10 0.01 -0.03 -0.04 2.70 2.74 1xdiB1 HIS 184 H 0.17 -0.07 -0.06 -0.55 8.41 7.90 1xdiB1 HIS 184 HA 0.04 0.37 0.53 -0.75 4.63 4.82 1xdiB1 HIS 184 HB2 0.03 0.23 -0.07 -0.04 3.26 3.42 1xdiB1 HIS 184 HB3 0.03 -0.28 0.12 -0.04 3.20 3.02 1xdiB1 HIS 184 HD2 0.03 0.31 -0.28 -0.04 6.97 6.99 1xdiB1 HIS 184 HE1 0.05 -0.04 0.01 -0.04 7.75 7.72 1xdiB1 LEU 185 H 0.17 0.78 0.17 -0.55 8.37 8.94 1xdiB1 LEU 185 HA -0.02 -0.02 0.64 -0.75 4.35 4.19 1xdiB1 LEU 185 HB2 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1xdiB1 LEU 185 HB3 0.02 0.12 0.03 -0.04 1.64 1.77 1xdiB1 LEU 185 HG -0.09 -0.03 -0.53 -0.04 1.64 0.96 1xdiB1 LEU 185 HD13 -0.27 -0.02 -0.17 -0.04 0.93 0.43 1xdiB1 LEU 185 HD23 -0.34 0.00 -0.17 -0.04 0.89 0.35 1xdiB1 ILE 186 H -0.08 0.50 0.26 -0.55 8.25 8.38 1xdiB1 ILE 186 HA -0.04 0.29 0.95 -0.75 4.18 4.62 1xdiB1 ILE 186 HB -0.13 0.15 0.24 -0.04 1.89 2.11 1xdiB1 ILE 186 HG12 -0.18 0.04 -0.17 -0.04 1.49 1.14 1xdiB1 ILE 186 HG13 -0.40 -0.03 -0.43 -0.04 1.21 0.31 1xdiB1 ILE 186 HG23 -0.11 -0.03 -0.20 -0.04 0.93 0.55 1xdiB1 ILE 186 HD13 -0.26 0.07 -0.49 -0.04 0.88 0.15 1xdiB1 VAL 187 H 0.00 0.62 0.29 -0.55 8.24 8.61 1xdiB1 VAL 187 HA -0.01 0.16 1.07 -0.75 4.13 4.60 1xdiB1 VAL 187 HB 0.03 -0.06 0.12 -0.04 2.12 2.17 1xdiB1 VAL 187 HG13 0.07 0.02 -0.17 -0.04 0.97 0.86 1xdiB1 VAL 187 HG23 0.06 0.00 -0.14 -0.04 0.95 0.83 1xdiB1 VAL 188 H 0.00 0.64 0.35 -0.55 8.24 8.68 1xdiB1 VAL 188 HA -0.01 0.08 0.82 -0.75 4.13 4.27 1xdiB1 VAL 188 HB -0.01 -0.04 0.15 -0.04 2.12 2.18 1xdiB1 VAL 188 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.78 1xdiB1 VAL 188 HG23 -0.05 0.02 -0.19 -0.04 0.95 0.68 1xdiB1 GLY 189 H 0.03 0.41 0.15 -0.55 8.43 8.47 1xdiB1 GLY 189 HA2 0.05 -0.12 0.44 -0.51 4.01 3.88 1xdiB1 GLY 189 HA3 0.07 0.32 0.88 -0.51 4.01 4.76 1xdiB1 SER 190 H 0.06 -0.04 0.14 -0.55 8.46 8.07 1xdiB1 SER 190 HA 0.06 0.27 0.79 -0.75 4.49 4.86 1xdiB1 SER 190 HB2 0.08 -0.14 0.18 -0.04 3.95 4.03 1xdiB1 SER 190 HB3 0.07 0.05 0.05 -0.04 3.93 4.06 1xdiB1 GLY 191 H 0.09 0.12 0.14 -0.55 8.43 8.24 1xdiB1 GLY 191 HA2 0.08 0.00 0.44 -0.51 4.01 4.02 1xdiB1 GLY 191 HA3 0.06 0.23 0.81 -0.51 4.01 4.61 1xdiB1 VAL 192 H 0.07 0.16 0.14 -0.55 8.24 8.05 1xdiB1 VAL 192 HA 0.08 0.07 0.30 -0.75 4.13 3.83 1xdiB1 VAL 192 HB 0.03 0.01 0.14 -0.04 2.12 2.26 1xdiB1 VAL 192 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1xdiB1 VAL 192 HG23 0.11 0.01 0.05 -0.04 0.95 1.07 1xdiB1 THR 193 H 0.01 0.14 -0.09 -0.55 8.28 7.79 1xdiB1 THR 193 HA -0.01 0.12 0.54 -0.75 4.39 4.28 1xdiB1 THR 193 HB -0.06 0.04 0.06 -0.04 4.32 4.32 1xdiB1 THR 193 HG23 -0.14 -0.01 0.01 -0.04 1.22 1.03 1xdiB1 GLY 194 H 0.09 0.14 -0.26 -0.55 8.43 7.86 1xdiB1 GLY 194 HA2 0.24 0.02 0.32 -0.51 4.01 4.07 1xdiB1 GLY 194 HA3 0.13 0.30 0.18 -0.51 4.01 4.11 1xdiB1 ALA 195 H 0.11 0.51 -0.32 -0.55 8.40 8.16 1xdiB1 ALA 195 HA 0.13 0.06 0.33 -0.75 4.34 4.10 1xdiB1 ALA 195 HB3 0.18 0.02 -0.06 -0.04 1.41 1.51 1xdiB1 GLU 196 H 0.07 0.48 -0.11 -0.55 8.60 8.50 1xdiB1 GLU 196 HA 0.07 0.03 0.29 -0.75 4.29 3.93 1xdiB1 GLU 196 HB2 -0.20 0.07 0.13 -0.04 2.09 2.05 1xdiB1 GLU 196 HB3 -0.10 0.07 0.05 -0.04 1.99 1.98 1xdiB1 GLU 196 HG2 0.06 -0.09 -0.20 -0.04 2.34 2.07 1xdiB1 GLU 196 HG3 0.03 0.29 0.11 -0.04 2.34 2.73 1xdiB1 PHE 197 H 0.12 0.47 -0.26 -0.55 8.34 8.12 1xdiB1 PHE 197 HA 0.26 0.02 0.47 -0.75 4.62 4.62 1xdiB1 PHE 197 HB2 0.17 0.13 0.07 -0.04 3.15 3.47 1xdiB1 PHE 197 HB3 0.31 -0.02 -0.06 -0.04 3.06 3.25 1xdiB1 PHE 197 HD2 0.21 0.06 -0.04 -0.04 7.28 7.47 1xdiB1 PHE 197 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.33 1xdiB1 PHE 197 HZ 0.19 0.02 0.01 -0.04 7.32 7.49 1xdiB1 VAL 198 H 0.25 0.49 -0.12 -0.55 8.24 8.30 1xdiB1 VAL 198 HA 0.20 0.00 0.36 -0.75 4.13 3.94 1xdiB1 VAL 198 HB -0.00 0.10 0.15 -0.04 2.12 2.32 1xdiB1 VAL 198 HG13 -0.27 -0.02 -0.12 -0.04 0.97 0.52 1xdiB1 VAL 198 HG23 0.00 0.06 -0.01 -0.04 0.95 0.96 1xdiB1 ASP 199 H 0.29 0.53 -0.19 -0.55 8.40 8.48 1xdiB1 ASP 199 HA 0.33 0.06 0.34 -0.75 4.63 4.60 1xdiB1 ASP 199 HB2 0.28 -0.01 0.08 -0.04 2.71 3.02 1xdiB1 ASP 199 HB3 0.12 0.13 0.15 -0.04 2.70 3.06 1xdiB1 ALA 200 H 0.16 0.65 0.02 -0.55 8.40 8.69 1xdiB1 ALA 200 HA 0.01 0.02 0.38 -0.75 4.34 3.99 1xdiB1 ALA 200 HB3 0.14 -0.01 0.08 -0.04 1.41 1.58 1xdiB1 TYR 201 H 0.36 0.64 -0.02 -0.55 8.29 8.72 1xdiB1 TYR 201 HA 0.20 -0.02 0.42 -0.75 4.56 4.41 1xdiB1 TYR 201 HB2 0.19 0.12 0.06 -0.04 3.06 3.39 1xdiB1 TYR 201 HB3 0.15 0.01 -0.05 -0.04 2.98 3.05 1xdiB1 TYR 201 HD2 0.25 0.09 -0.00 -0.04 7.15 7.45 1xdiB1 TYR 201 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.86 1xdiB1 THR 202 H 0.22 0.40 -0.45 -0.55 8.28 7.90 1xdiB1 THR 202 HA 0.15 0.15 0.47 -0.75 4.39 4.40 1xdiB1 THR 202 HB 0.18 0.05 0.23 -0.04 4.32 4.74 1xdiB1 THR 202 HG23 0.12 -0.01 -0.07 -0.04 1.22 1.22 1xdiB1 GLU 203 H 0.07 0.55 -0.04 -0.55 8.60 8.64 1xdiB1 GLU 203 HA 0.03 0.03 0.30 -0.75 4.29 3.89 1xdiB1 GLU 203 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 1xdiB1 GLU 203 HB3 -0.03 0.00 0.02 -0.04 1.99 1.94 1xdiB1 GLU 203 HG2 0.03 0.18 0.08 -0.04 2.34 2.59 1xdiB1 GLU 203 HG3 -0.01 -0.12 -0.04 -0.04 2.34 2.14 1xdiB1 LEU 204 H 0.03 0.25 -0.48 -0.55 8.37 7.62 1xdiB1 LEU 204 HA -0.02 0.10 0.71 -0.75 4.35 4.38 1xdiB1 LEU 204 HB2 0.06 0.06 0.08 -0.04 1.64 1.80 1xdiB1 LEU 204 HB3 0.03 -0.06 0.15 -0.04 1.64 1.71 1xdiB1 LEU 204 HG -0.19 0.09 -0.01 -0.04 1.64 1.48 1xdiB1 LEU 204 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.71 1xdiB1 LEU 204 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.70 1xdiB1 GLY 205 H 0.06 0.63 -0.19 -0.55 8.43 8.39 1xdiB1 GLY 205 HA2 0.05 0.03 0.29 -0.51 4.01 3.87 1xdiB1 GLY 205 HA3 0.05 0.04 0.65 -0.51 4.01 4.23 1xdiB1 VAL 206 H 0.13 0.41 0.04 -0.55 8.24 8.27 1xdiB1 VAL 206 HA 0.11 0.25 0.82 -0.75 4.13 4.55 1xdiB1 VAL 206 HB 0.30 0.03 0.05 -0.04 2.12 2.47 1xdiB1 VAL 206 HG13 0.13 0.01 -0.27 -0.04 0.97 0.80 1xdiB1 VAL 206 HG23 0.22 0.00 -0.12 -0.04 0.95 1.02 1xdiB1 PRO 207 HA 0.04 0.08 0.48 -0.51 4.44 4.53 1xdiB1 PRO 207 HB2 -0.06 -0.12 0.23 -0.04 2.28 2.29 1xdiB1 PRO 207 HB3 -0.12 0.00 0.13 -0.04 2.02 1.99 1xdiB1 PRO 207 HG2 -0.00 0.06 0.22 -0.04 2.03 2.26 1xdiB1 PRO 207 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 1xdiB1 PRO 207 HD2 0.09 0.10 0.04 -0.04 3.68 3.86 1xdiB1 PRO 207 HD3 0.07 0.33 0.37 -0.04 3.65 4.38 1xdiB1 VAL 208 H 0.07 0.23 0.24 -0.55 8.24 8.23 1xdiB1 VAL 208 HA 0.17 0.42 1.10 -0.75 4.13 5.06 1xdiB1 VAL 208 HB 0.09 0.02 0.09 -0.04 2.12 2.28 1xdiB1 VAL 208 HG13 0.06 -0.05 -0.14 -0.04 0.97 0.80 1xdiB1 VAL 208 HG23 0.15 0.07 -0.33 -0.04 0.95 0.80 1xdiB1 THR 209 H 0.13 0.59 0.35 -0.55 8.28 8.80 1xdiB1 THR 209 HA 0.12 0.18 0.88 -0.75 4.39 4.81 1xdiB1 THR 209 HB 0.21 0.01 0.06 -0.04 4.32 4.56 1xdiB1 THR 209 HG23 0.23 -0.03 -0.27 -0.04 1.22 1.11 1xdiB1 VAL 210 H 0.06 0.58 0.23 -0.55 8.24 8.57 1xdiB1 VAL 210 HA 0.02 0.22 0.87 -0.75 4.13 4.49 1xdiB1 VAL 210 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1xdiB1 VAL 210 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.78 1xdiB1 VAL 210 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.75 1xdiB1 VAL 211 H 0.02 0.53 0.16 -0.55 8.24 8.40 1xdiB1 VAL 211 HA 0.10 0.17 0.86 -0.75 4.13 4.50 1xdiB1 VAL 211 HB -0.02 -0.14 0.23 -0.04 2.12 2.15 1xdiB1 VAL 211 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.66 1xdiB1 VAL 211 HG23 -0.15 0.04 -0.28 -0.04 0.95 0.51 1xdiB1 ALA 212 H 0.09 0.46 -0.03 -0.55 8.40 8.38 1xdiB1 ALA 212 HA 0.06 -0.01 0.68 -0.75 4.34 4.31 1xdiB1 ALA 212 HB3 0.07 -0.00 -0.19 -0.04 1.41 1.25 1xdiB1 SER 213 H 0.06 -0.02 0.18 -0.55 8.46 8.14 1xdiB1 SER 213 HA 0.05 0.23 0.53 -0.75 4.49 4.54 1xdiB1 SER 213 HB2 0.05 -0.13 0.15 -0.04 3.95 3.97 1xdiB1 SER 213 HB3 0.04 0.04 -0.04 -0.04 3.93 3.93 1xdiB1 GLN 214 H 0.07 -0.02 0.01 -0.55 8.47 7.98 1xdiB1 GLN 214 HA 0.06 0.27 0.72 -0.75 4.36 4.66 1xdiB1 GLN 214 HB2 0.09 -0.04 0.10 -0.04 2.15 2.26 1xdiB1 GLN 214 HB3 0.09 -0.11 0.21 -0.04 2.02 2.17 1xdiB1 GLN 214 HG2 0.04 0.02 0.02 -0.04 2.40 2.44 1xdiB1 GLN 214 HG3 0.04 0.10 -0.00 -0.04 2.39 2.50 1xdiB1 GLN 214 HE21 0.04 0.01 -0.10 -0.04 6.97 6.88 1xdiB1 GLN 214 HE22 0.03 0.09 -0.10 -0.04 7.69 7.67 1xdiB1 ASP 215 H 0.15 0.11 0.09 -0.55 8.40 8.21 1xdiB1 ASP 215 HA 0.05 0.20 0.59 -0.75 4.63 4.72 1xdiB1 ASP 215 HB2 0.25 -0.03 0.04 -0.04 2.71 2.93 1xdiB1 ASP 215 HB3 -0.00 0.07 0.02 -0.04 2.70 2.75 1xdiB1 HIS 216 H 0.31 -0.00 -0.11 -0.55 8.41 8.07 1xdiB1 HIS 216 HA 0.07 0.29 0.83 -0.75 4.63 5.07 1xdiB1 HIS 216 HB2 0.08 -0.12 -0.33 -0.04 3.26 2.85 1xdiB1 HIS 216 HB3 0.10 0.12 -0.20 -0.04 3.20 3.18 1xdiB1 HIS 216 HD2 0.08 0.07 -0.09 -0.04 6.97 6.98 1xdiB1 HIS 216 HE1 0.04 0.04 -0.07 -0.04 7.75 7.71 1xdiB1 VAL 217 H 0.10 0.28 0.06 -0.55 8.24 8.13 1xdiB1 VAL 217 HA 0.03 0.05 0.18 -0.75 4.13 3.63 1xdiB1 VAL 217 HB 0.13 0.01 -0.09 -0.04 2.12 2.12 1xdiB1 VAL 217 HG13 -0.36 0.01 -0.04 -0.04 0.97 0.53 1xdiB1 VAL 217 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.84 1xdiB1 LEU 218 H 0.24 0.03 -0.97 -0.55 8.37 7.12 1xdiB1 LEU 218 HA 0.14 -0.03 0.48 -0.75 4.35 4.19 1xdiB1 LEU 218 HB2 0.22 0.15 -0.38 -0.04 1.64 1.59 1xdiB1 LEU 218 HB3 0.23 -0.00 -0.11 -0.04 1.64 1.71 1xdiB1 LEU 218 HG 0.14 -0.01 -0.26 -0.04 1.64 1.47 1xdiB1 LEU 218 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 1xdiB1 LEU 218 HD23 0.21 -0.04 -0.47 -0.04 0.89 0.55 1xdiB1 PRO 219 HA -0.06 0.12 0.69 -0.51 4.44 4.68 1xdiB1 PRO 219 HB2 -0.01 0.07 0.02 -0.04 2.28 2.31 1xdiB1 PRO 219 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.00 1xdiB1 PRO 219 HG2 0.05 0.06 0.11 -0.04 2.03 2.20 1xdiB1 PRO 219 HG3 0.08 0.00 0.06 -0.04 2.03 2.13 1xdiB1 PRO 219 HD2 0.10 0.06 0.14 -0.04 3.68 3.94 1xdiB1 PRO 219 HD3 0.11 0.09 0.14 -0.04 3.65 3.94 1xdiB1 TYR 220 H 0.11 0.22 0.06 -0.55 8.29 8.13 1xdiB1 TYR 220 HA 0.00 0.17 0.79 -0.75 4.56 4.77 1xdiB1 TYR 220 HB2 0.02 0.06 -0.01 -0.04 3.06 3.09 1xdiB1 TYR 220 HB3 0.02 0.20 -0.01 -0.04 2.98 3.15 1xdiB1 TYR 220 HD2 0.03 0.00 -0.08 -0.04 7.15 7.06 1xdiB1 TYR 220 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.73 1xdiB1 GLU 221 H -0.60 0.19 0.11 -0.55 8.60 7.76 1xdiB1 GLU 221 HA -0.11 0.11 0.26 -0.75 4.29 3.79 1xdiB1 GLU 221 HB2 -0.27 0.04 0.12 -0.04 2.09 1.94 1xdiB1 GLU 221 HB3 -0.20 -0.02 -0.03 -0.04 1.99 1.70 1xdiB1 GLU 221 HG2 -0.08 -0.11 0.07 -0.04 2.34 2.18 1xdiB1 GLU 221 HG3 -0.09 0.04 0.06 -0.04 2.34 2.31 1xdiB1 ASP 222 H -0.09 0.04 -0.52 -0.55 8.40 7.28 1xdiB1 ASP 222 HA 0.08 0.14 0.98 -0.75 4.63 5.08 1xdiB1 ASP 222 HB2 0.21 0.06 -0.02 -0.04 2.71 2.92 1xdiB1 ASP 222 HB3 0.43 -0.02 0.05 -0.04 2.70 3.12 1xdiB1 ALA 223 H 0.05 0.23 0.07 -0.55 8.40 8.21 1xdiB1 ALA 223 HA 0.05 0.12 0.38 -0.75 4.34 4.13 1xdiB1 ALA 223 HB3 0.02 0.03 0.07 -0.04 1.41 1.50 1xdiB1 ASP 224 H 0.05 0.12 -0.06 -0.55 8.40 7.96 1xdiB1 ASP 224 HA 0.04 0.12 0.32 -0.75 4.63 4.36 1xdiB1 ASP 224 HB2 -0.01 -0.11 -0.01 -0.04 2.71 2.54 1xdiB1 ASP 224 HB3 -0.24 0.11 -0.09 -0.04 2.70 2.44 1xdiB1 ALA 225 H 0.30 0.04 -0.37 -0.55 8.40 7.82 1xdiB1 ALA 225 HA 0.22 0.13 0.41 -0.75 4.34 4.35 1xdiB1 ALA 225 HB3 0.12 0.02 -0.03 -0.04 1.41 1.48 1xdiB1 ALA 226 H 0.16 0.49 -0.07 -0.55 8.40 8.44 1xdiB1 ALA 226 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1xdiB1 ALA 226 HB3 0.13 0.03 0.18 -0.04 1.41 1.70 1xdiB1 LEU 227 H 0.11 0.64 -0.11 -0.55 8.37 8.47 1xdiB1 LEU 227 HA 0.13 -0.01 0.38 -0.75 4.35 4.09 1xdiB1 LEU 227 HB2 0.09 0.04 0.07 -0.04 1.64 1.79 1xdiB1 LEU 227 HB3 0.06 0.13 -0.02 -0.04 1.64 1.77 1xdiB1 LEU 227 HG 0.08 -0.03 0.00 -0.04 1.64 1.65 1xdiB1 LEU 227 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1xdiB1 LEU 227 HD23 0.04 -0.01 0.03 -0.04 0.89 0.91 1xdiB1 VAL 228 H 0.08 0.26 -0.33 -0.55 8.24 7.71 1xdiB1 VAL 228 HA -0.02 0.05 0.44 -0.75 4.13 3.84 1xdiB1 VAL 228 HB 0.04 0.08 0.20 -0.04 2.12 2.39 1xdiB1 VAL 228 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.66 1xdiB1 VAL 228 HG23 0.14 0.04 0.06 -0.04 0.95 1.14 1xdiB1 LEU 229 H -0.03 0.44 -0.11 -0.55 8.37 8.12 1xdiB1 LEU 229 HA -0.25 0.13 0.47 -0.75 4.35 3.95 1xdiB1 LEU 229 HB2 -0.08 0.05 0.12 -0.04 1.64 1.69 1xdiB1 LEU 229 HB3 -0.12 -0.05 -0.11 -0.04 1.64 1.32 1xdiB1 LEU 229 HG -0.20 0.02 -0.09 -0.04 1.64 1.33 1xdiB1 LEU 229 HD13 -0.12 -0.04 -0.13 -0.04 0.93 0.61 1xdiB1 LEU 229 HD23 -0.46 -0.00 -0.12 -0.04 0.89 0.27 1xdiB1 GLU 230 H 0.06 0.51 -0.15 -0.55 8.60 8.47 1xdiB1 GLU 230 HA 0.23 -0.03 0.44 -0.75 4.29 4.18 1xdiB1 GLU 230 HB2 0.17 -0.08 0.09 -0.04 2.09 2.22 1xdiB1 GLU 230 HB3 0.10 0.10 0.23 -0.04 1.99 2.37 1xdiB1 GLU 230 HG2 0.02 0.06 -0.15 -0.04 2.34 2.23 1xdiB1 GLU 230 HG3 0.03 -0.04 -0.01 -0.04 2.34 2.29 1xdiB1 GLU 231 H 0.00 0.63 -0.04 -0.55 8.60 8.64 1xdiB1 GLU 231 HA 0.00 -0.03 0.36 -0.75 4.29 3.87 1xdiB1 GLU 231 HB2 -0.09 0.11 0.13 -0.04 2.09 2.20 1xdiB1 GLU 231 HB3 -0.08 -0.02 0.03 -0.04 1.99 1.89 1xdiB1 GLU 231 HG2 -0.02 -0.07 0.05 -0.04 2.34 2.26 1xdiB1 GLU 231 HG3 -0.02 0.34 0.17 -0.04 2.34 2.79 1xdiB1 SER 232 H -0.09 0.38 -0.34 -0.55 8.46 7.86 1xdiB1 SER 232 HA -0.06 0.02 0.32 -0.75 4.49 4.01 1xdiB1 SER 232 HB2 -0.16 0.10 0.18 -0.04 3.95 4.02 1xdiB1 SER 232 HB3 -0.38 0.08 0.14 -0.04 3.93 3.72 1xdiB1 PHE 233 H 0.02 0.51 -0.24 -0.55 8.34 8.08 1xdiB1 PHE 233 HA 0.03 0.06 0.41 -0.75 4.62 4.37 1xdiB1 PHE 233 HB2 0.02 0.08 0.21 -0.04 3.15 3.42 1xdiB1 PHE 233 HB3 0.03 -0.05 -0.03 -0.04 3.06 2.97 1xdiB1 PHE 233 HD2 0.04 -0.02 -0.09 -0.04 7.28 7.17 1xdiB1 PHE 233 HE2 0.06 -0.06 -0.18 -0.04 7.38 7.15 1xdiB1 PHE 233 HZ 0.05 -0.01 -0.10 -0.04 7.32 7.22 1xdiB1 ALA 234 H 0.14 0.53 0.06 -0.55 8.40 8.59 1xdiB1 ALA 234 HA 0.07 0.11 0.47 -0.75 4.34 4.23 1xdiB1 ALA 234 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 1xdiB1 GLU 235 H 0.04 0.69 -0.05 -0.55 8.60 8.73 1xdiB1 GLU 235 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 1xdiB1 GLU 235 HB2 0.01 0.16 0.06 -0.04 2.09 2.28 1xdiB1 GLU 235 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 1xdiB1 GLU 235 HG2 0.01 -0.07 0.06 -0.04 2.34 2.29 1xdiB1 GLU 235 HG3 -0.00 0.06 0.10 -0.04 2.34 2.45 1xdiB1 ARG 236 H 0.09 0.38 -0.89 -0.55 8.46 7.49 1xdiB1 ARG 236 HA 0.05 0.18 1.02 -0.75 4.34 4.84 1xdiB1 ARG 236 HB2 0.14 -0.01 0.08 -0.04 1.90 2.07 1xdiB1 ARG 236 HB3 0.09 -0.06 0.17 -0.04 1.80 1.96 1xdiB1 ARG 236 HG2 0.04 0.06 -0.10 -0.04 1.67 1.63 1xdiB1 ARG 236 HG3 0.04 0.36 -0.13 -0.04 1.67 1.89 1xdiB1 ARG 236 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.21 1xdiB1 ARG 236 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1xdiB1 GLY 237 H 0.06 0.58 0.20 -0.55 8.43 8.73 1xdiB1 GLY 237 HA2 0.03 -0.03 0.34 -0.51 4.01 3.84 1xdiB1 GLY 237 HA3 0.04 0.11 0.52 -0.51 4.01 4.17 1xdiB1 VAL 238 H 0.10 0.36 -0.02 -0.55 8.24 8.13 1xdiB1 VAL 238 HA 0.03 0.09 0.53 -0.75 4.13 4.03 1xdiB1 VAL 238 HB 0.04 -0.08 -0.02 -0.04 2.12 2.01 1xdiB1 VAL 238 HG13 -0.22 -0.02 -0.15 -0.04 0.97 0.54 1xdiB1 VAL 238 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 1xdiB1 ARG 239 H 0.04 0.69 0.52 -0.55 8.46 9.15 1xdiB1 ARG 239 HA 0.01 0.13 0.83 -0.75 4.34 4.55 1xdiB1 ARG 239 HB2 0.07 0.14 0.26 -0.04 1.90 2.33 1xdiB1 ARG 239 HB3 0.07 -0.10 0.07 -0.04 1.80 1.80 1xdiB1 ARG 239 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 1xdiB1 ARG 239 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 1xdiB1 ARG 239 HD2 -0.02 0.01 0.05 -0.04 3.22 3.22 1xdiB1 ARG 239 HD3 -0.02 -0.08 0.03 -0.04 3.22 3.11 1xdiB1 LEU 240 H -0.04 0.20 0.15 -0.55 8.37 8.14 1xdiB1 LEU 240 HA 0.09 0.14 0.85 -0.75 4.35 4.68 1xdiB1 LEU 240 HB2 -0.01 -0.01 -0.11 -0.04 1.64 1.48 1xdiB1 LEU 240 HB3 -0.02 0.05 -0.38 -0.04 1.64 1.25 1xdiB1 LEU 240 HG -0.03 -0.03 -0.32 -0.04 1.64 1.22 1xdiB1 LEU 240 HD13 0.02 0.01 -0.32 -0.04 0.93 0.59 1xdiB1 LEU 240 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.77 1xdiB1 PHE 241 H 0.28 0.62 0.21 -0.55 8.34 8.90 1xdiB1 PHE 241 HA 0.00 0.12 0.80 -0.75 4.62 4.80 1xdiB1 PHE 241 HB2 0.01 0.03 0.26 -0.04 3.15 3.40 1xdiB1 PHE 241 HB3 0.01 0.01 -0.08 -0.04 3.06 2.95 1xdiB1 PHE 241 HD2 0.01 0.01 -0.11 -0.04 7.28 7.16 1xdiB1 PHE 241 HE2 0.02 -0.03 -0.06 -0.04 7.38 7.27 1xdiB1 PHE 241 HZ 0.02 0.10 0.02 -0.04 7.32 7.41 1xdiB1 LYS 242 H -0.00 0.18 0.03 -0.55 8.42 8.08 1xdiB1 LYS 242 HA 0.06 0.09 0.48 -0.75 4.32 4.19 1xdiB1 LYS 242 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 1xdiB1 LYS 242 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 1xdiB1 LYS 242 HG2 -0.01 0.16 0.00 -0.04 1.46 1.57 1xdiB1 LYS 242 HG3 -0.02 -0.00 -0.10 -0.04 1.46 1.29 1xdiB1 LYS 242 HD2 -0.04 0.02 0.02 -0.04 1.69 1.64 1xdiB1 LYS 242 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1xdiB1 LYS 242 HE2 -0.06 0.02 0.00 -0.04 2.99 2.92 1xdiB1 LYS 242 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1xdiB1 ASN 243 H 0.06 0.43 -0.21 -0.55 8.53 8.27 1xdiB1 ASN 243 HA 0.05 0.43 0.31 -0.75 4.76 4.80 1xdiB1 ASN 243 HB2 0.04 0.04 0.17 -0.04 2.88 3.10 1xdiB1 ASN 243 HB3 0.04 -0.03 0.13 -0.04 2.79 2.88 1xdiB1 ASN 243 HD21 0.03 -0.06 -0.21 -0.04 7.03 6.75 1xdiB1 ASN 243 HD22 0.03 0.11 -0.26 -0.04 7.74 7.58 1xdiB1 ALA 244 H 0.07 1.09 0.20 -0.55 8.40 9.22 1xdiB1 ALA 244 HA 0.05 0.06 0.87 -0.75 4.34 4.56 1xdiB1 ALA 244 HB3 0.08 -0.00 -0.22 -0.04 1.41 1.23 1xdiB1 ARG 245 H 0.01 0.13 0.10 -0.55 8.46 8.15 1xdiB1 ARG 245 HA 0.01 0.14 0.75 -0.75 4.34 4.49 1xdiB1 ARG 245 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1xdiB1 ARG 245 HB3 0.01 0.07 -0.04 -0.04 1.80 1.80 1xdiB1 ARG 245 HG2 0.02 0.06 -0.08 -0.04 1.67 1.62 1xdiB1 ARG 245 HG3 0.02 -0.00 -0.36 -0.04 1.67 1.29 1xdiB1 ARG 245 HD2 0.01 0.01 -0.05 -0.04 3.22 3.16 1xdiB1 ARG 245 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 1xdiB1 ALA 246 H -0.01 0.14 -0.04 -0.55 8.40 7.94 1xdiB1 ALA 246 HA -0.05 0.03 0.28 -0.75 4.34 3.85 1xdiB1 ALA 246 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.28 1xdiB1 ALA 247 H -0.04 0.38 0.48 -0.55 8.40 8.68 1xdiB1 ALA 247 HA -0.02 0.02 0.55 -0.75 4.34 4.14 1xdiB1 ALA 247 HB3 -0.02 0.02 -0.15 -0.04 1.41 1.22 1xdiB1 SER 248 H -0.04 0.42 0.19 -0.55 8.46 8.48 1xdiB1 SER 248 HA -0.03 0.04 0.35 -0.75 4.49 4.09 1xdiB1 SER 248 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 1xdiB1 SER 248 HB3 -0.03 0.09 -0.24 -0.04 3.93 3.72 1xdiB1 VAL 249 H -0.04 0.61 0.06 -0.55 8.24 8.33 1xdiB1 VAL 249 HA -0.06 0.21 0.94 -0.75 4.13 4.46 1xdiB1 VAL 249 HB -0.05 -0.04 0.12 -0.04 2.12 2.10 1xdiB1 VAL 249 HG13 -0.07 -0.01 -0.24 -0.04 0.97 0.61 1xdiB1 VAL 249 HG23 -0.06 -0.03 -0.21 -0.04 0.95 0.61 1xdiB1 THR 250 H -0.05 0.39 0.14 -0.55 8.28 8.20 1xdiB1 THR 250 HA -0.05 0.16 0.74 -0.75 4.39 4.49 1xdiB1 THR 250 HB -0.04 0.02 0.11 -0.04 4.32 4.38 1xdiB1 THR 250 HG23 -0.04 0.02 -0.02 -0.04 1.22 1.15 1xdiB1 ARG 251 H -0.04 0.15 0.19 -0.55 8.46 8.20 1xdiB1 ARG 251 HA -0.07 0.11 0.68 -0.75 4.34 4.31 1xdiB1 ARG 251 HB2 -0.05 -0.04 0.16 -0.04 1.90 1.92 1xdiB1 ARG 251 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 1xdiB1 ARG 251 HG2 -0.05 0.13 -0.01 -0.04 1.67 1.70 1xdiB1 ARG 251 HG3 -0.07 0.06 0.08 -0.04 1.67 1.70 1xdiB1 ARG 251 HD2 -0.05 -0.06 0.04 -0.04 3.22 3.11 1xdiB1 ARG 251 HD3 -0.04 0.02 0.03 -0.04 3.22 3.18 1xdiB1 THR 252 H -0.07 0.69 0.12 -0.55 8.28 8.48 1xdiB1 THR 252 HA -0.04 0.19 0.66 -0.75 4.39 4.45 1xdiB1 THR 252 HB -0.05 0.02 -0.30 -0.04 4.32 3.94 1xdiB1 THR 252 HG23 -0.06 0.03 -0.36 -0.04 1.22 0.79 1xdiB1 GLY 253 H -0.03 0.07 0.06 -0.55 8.43 7.99 1xdiB1 GLY 253 HA2 -0.03 0.12 0.41 -0.51 4.01 4.00 1xdiB1 GLY 253 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1xdiB1 ALA 254 H -0.03 -0.03 0.02 -0.55 8.40 7.81 1xdiB1 ALA 254 HA -0.04 0.30 0.95 -0.75 4.34 4.79 1xdiB1 ALA 254 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1xdiB1 GLY 255 H -0.06 -0.16 -0.18 -0.55 8.43 7.48 1xdiB1 GLY 255 HA2 -0.17 0.32 0.92 -0.51 4.01 4.57 1xdiB1 GLY 255 HA3 -0.12 0.12 0.52 -0.51 4.01 4.02 1xdiB1 VAL 256 H -0.12 0.86 0.30 -0.55 8.24 8.73 1xdiB1 VAL 256 HA -0.09 0.16 1.05 -0.75 4.13 4.49 1xdiB1 VAL 256 HB -0.09 0.03 -0.19 -0.04 2.12 1.83 1xdiB1 VAL 256 HG13 -0.12 0.03 -0.38 -0.04 0.97 0.46 1xdiB1 VAL 256 HG23 -0.12 -0.01 -0.53 -0.04 0.95 0.25 1xdiB1 LEU 257 H -0.07 0.81 0.16 -0.55 8.37 8.72 1xdiB1 LEU 257 HA -0.07 0.15 0.94 -0.75 4.35 4.62 1xdiB1 LEU 257 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.46 1xdiB1 LEU 257 HB3 -0.05 0.03 0.00 -0.04 1.64 1.58 1xdiB1 LEU 257 HG -0.05 -0.07 -0.17 -0.04 1.64 1.31 1xdiB1 LEU 257 HD13 -0.05 0.03 -0.32 -0.04 0.93 0.55 1xdiB1 LEU 257 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.73 1xdiB1 VAL 258 H -0.10 0.60 0.21 -0.55 8.24 8.39 1xdiB1 VAL 258 HA -0.08 0.18 0.91 -0.75 4.13 4.38 1xdiB1 VAL 258 HB -0.17 0.04 0.11 -0.04 2.12 2.07 1xdiB1 VAL 258 HG13 -0.13 -0.02 -0.25 -0.04 0.97 0.54 1xdiB1 VAL 258 HG23 -0.11 -0.00 -0.14 -0.04 0.95 0.66 1xdiB1 THR 259 H -0.07 0.53 0.29 -0.55 8.28 8.48 1xdiB1 THR 259 HA -0.08 0.26 1.26 -0.75 4.39 5.07 1xdiB1 THR 259 HB -0.04 0.01 -0.03 -0.04 4.32 4.22 1xdiB1 THR 259 HG23 -0.04 -0.01 -0.05 -0.04 1.22 1.07 1xdiB1 MET 260 H -0.07 0.74 0.21 -0.55 8.47 8.80 1xdiB1 MET 260 HA -0.05 0.03 0.59 -0.75 4.52 4.34 1xdiB1 MET 260 HB2 -0.00 -0.32 0.06 -0.04 2.15 1.85 1xdiB1 MET 260 HB3 -0.01 -0.09 0.23 -0.04 2.03 2.12 1xdiB1 MET 260 HG2 -0.09 0.12 -0.16 -0.04 2.63 2.47 1xdiB1 MET 260 HG3 0.01 0.04 -0.05 -0.04 2.56 2.52 1xdiB1 MET 260 HE3 -0.66 0.02 -0.25 -0.04 2.10 1.17 1xdiB1 THR 261 H -0.00 0.22 0.27 -0.55 8.28 8.22 1xdiB1 THR 261 HA -0.00 0.20 0.57 -0.75 4.39 4.41 1xdiB1 THR 261 HB 0.00 0.03 0.14 -0.04 4.32 4.46 1xdiB1 THR 261 HG23 -0.00 0.05 -0.06 -0.04 1.22 1.17 1xdiB1 ASP 262 H 0.01 -0.04 -0.20 -0.55 8.40 7.63 1xdiB1 ASP 262 HA 0.02 0.18 0.48 -0.75 4.63 4.55 1xdiB1 ASP 262 HB2 0.04 -0.35 -0.09 -0.04 2.71 2.27 1xdiB1 ASP 262 HB3 0.03 0.09 0.04 -0.04 2.70 2.82 1xdiB1 GLY 263 H 0.01 0.14 -0.30 -0.55 8.43 7.73 1xdiB1 GLY 263 HA2 0.00 0.07 0.19 -0.51 4.01 3.77 1xdiB1 GLY 263 HA3 0.01 0.19 0.70 -0.51 4.01 4.40 1xdiB1 ARG 264 H 0.03 -0.08 -0.22 -0.55 8.46 7.64 1xdiB1 ARG 264 HA 0.07 0.10 0.37 -0.75 4.34 4.12 1xdiB1 ARG 264 HB2 0.07 -0.15 0.09 -0.04 1.90 1.87 1xdiB1 ARG 264 HB3 0.06 0.01 -0.07 -0.04 1.80 1.76 1xdiB1 ARG 264 HG2 0.38 0.07 0.02 -0.04 1.67 2.09 1xdiB1 ARG 264 HG3 0.13 0.03 0.03 -0.04 1.67 1.83 1xdiB1 ARG 264 HD2 0.10 0.04 -0.01 -0.04 3.22 3.31 1xdiB1 ARG 264 HD3 0.10 -0.11 0.01 -0.04 3.22 3.18 1xdiB1 THR 265 H 0.07 0.22 0.24 -0.55 8.28 8.25 1xdiB1 THR 265 HA -0.10 0.27 1.01 -0.75 4.39 4.82 1xdiB1 THR 265 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 1xdiB1 THR 265 HG23 -0.02 0.03 -0.20 -0.04 1.22 1.00 1xdiB1 VAL 266 H -0.10 0.42 0.20 -0.55 8.24 8.21 1xdiB1 VAL 266 HA 0.04 0.08 0.66 -0.75 4.13 4.16 1xdiB1 VAL 266 HB -0.20 -0.04 -0.09 -0.04 2.12 1.74 1xdiB1 VAL 266 HG13 0.14 0.04 -0.03 -0.04 0.97 1.09 1xdiB1 VAL 266 HG23 -0.80 0.05 -0.37 -0.04 0.95 -0.21 1xdiB1 GLU 267 H 0.02 0.16 0.18 -0.55 8.60 8.41 1xdiB1 GLU 267 HA -0.08 0.20 1.12 -0.75 4.29 4.78 1xdiB1 GLU 267 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1xdiB1 GLU 267 HB3 -0.04 0.04 0.13 -0.04 1.99 2.09 1xdiB1 GLU 267 HG2 -0.03 -0.00 -0.05 -0.04 2.34 2.21 1xdiB1 GLU 267 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.20 1xdiB1 GLY 268 H -0.12 0.64 0.38 -0.55 8.43 8.78 1xdiB1 GLY 268 HA2 -0.25 0.09 0.44 -0.51 4.01 3.77 1xdiB1 GLY 268 HA3 -0.39 0.15 0.37 -0.51 4.01 3.62 1xdiB1 SER 269 H -0.04 0.42 0.34 -0.55 8.46 8.64 1xdiB1 SER 269 HA -0.14 0.07 0.76 -0.75 4.49 4.42 1xdiB1 SER 269 HB2 -0.08 0.11 0.14 -0.04 3.95 4.08 1xdiB1 SER 269 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 1xdiB1 HIS 270 H -0.01 0.34 0.16 -0.55 8.41 8.35 1xdiB1 HIS 270 HA -0.09 0.23 0.84 -0.75 4.63 4.85 1xdiB1 HIS 270 HB2 -0.13 -0.12 -0.02 -0.04 3.26 2.96 1xdiB1 HIS 270 HB3 -0.12 0.11 0.06 -0.04 3.20 3.21 1xdiB1 HIS 270 HD2 -0.08 0.08 0.18 -0.04 6.97 7.11 1xdiB1 HIS 270 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 1xdiB1 ALA 271 H -0.03 0.80 0.36 -0.55 8.40 8.99 1xdiB1 ALA 271 HA -0.07 0.31 1.05 -0.75 4.34 4.88 1xdiB1 ALA 271 HB3 -0.08 -0.03 -0.03 -0.04 1.41 1.24 1xdiB1 LEU 272 H -0.07 0.80 0.35 -0.55 8.37 8.90 1xdiB1 LEU 272 HA -0.12 0.21 0.82 -0.75 4.35 4.51 1xdiB1 LEU 272 HB2 -0.16 0.00 -0.08 -0.04 1.64 1.37 1xdiB1 LEU 272 HB3 -0.06 -0.06 0.18 -0.04 1.64 1.66 1xdiB1 LEU 272 HG -0.29 0.01 -0.15 -0.04 1.64 1.18 1xdiB1 LEU 272 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1xdiB1 LEU 272 HD23 -0.07 -0.01 -0.35 -0.04 0.89 0.42 1xdiB1 MET 273 H -0.08 0.68 0.31 -0.55 8.47 8.83 1xdiB1 MET 273 HA 0.01 0.07 0.77 -0.75 4.52 4.61 1xdiB1 MET 273 HB2 -0.08 -0.03 0.22 -0.04 2.15 2.21 1xdiB1 MET 273 HB3 -0.01 -0.05 0.08 -0.04 2.03 2.01 1xdiB1 MET 273 HG2 -0.07 0.01 -0.08 -0.04 2.63 2.45 1xdiB1 MET 273 HG3 -0.07 0.13 0.00 -0.04 2.56 2.58 1xdiB1 MET 273 HE3 -0.06 0.01 -0.14 -0.04 2.10 1.87 1xdiB1 THR 274 H 0.09 0.74 0.35 -0.55 8.28 8.91 1xdiB1 THR 274 HA 0.40 0.09 0.92 -0.75 4.39 5.06 1xdiB1 THR 274 HB 0.13 0.10 0.06 -0.04 4.32 4.57 1xdiB1 THR 274 HG23 0.11 -0.06 0.17 -0.04 1.22 1.40 1xdiB1 ILE 275 H 0.21 0.13 -0.27 -0.55 8.25 7.78 1xdiB1 ILE 275 HA 0.10 0.09 0.73 -0.75 4.18 4.35 1xdiB1 ILE 275 HB 0.12 0.17 -0.01 -0.04 1.89 2.13 1xdiB1 ILE 275 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.44 1xdiB1 ILE 275 HG13 0.07 -0.06 -0.05 -0.04 1.21 1.13 1xdiB1 ILE 275 HG23 0.07 -0.48 0.11 -0.04 0.93 0.59 1xdiB1 ILE 275 HD13 0.02 0.05 -0.09 -0.04 0.88 0.83 1xdiB1 GLY 276 H 0.11 0.07 0.09 -0.55 8.43 8.15 1xdiB1 GLY 276 HA2 0.13 0.11 0.51 -0.51 4.01 4.25 1xdiB1 GLY 276 HA3 0.12 0.02 0.45 -0.51 4.01 4.08 1xdiB1 SER 277 H 0.15 0.25 0.24 -0.55 8.46 8.55 1xdiB1 SER 277 HA 0.22 -0.02 0.91 -0.75 4.49 4.85 1xdiB1 SER 277 HB2 0.21 0.01 -0.08 -0.04 3.95 4.05 1xdiB1 SER 277 HB3 0.31 0.02 -0.17 -0.04 3.93 4.05 1xdiB1 VAL 278 H 0.10 0.80 0.30 -0.55 8.24 8.89 1xdiB1 VAL 278 HA 0.00 0.24 0.91 -0.75 4.13 4.53 1xdiB1 VAL 278 HB 0.01 -0.02 -0.02 -0.04 2.12 2.05 1xdiB1 VAL 278 HG13 -0.06 0.04 -0.13 -0.04 0.97 0.78 1xdiB1 VAL 278 HG23 0.00 -0.02 -0.16 -0.04 0.95 0.73 1xdiB1 PRO 279 HA 0.08 -0.02 0.44 -0.51 4.44 4.42 1xdiB1 PRO 279 HB2 -0.00 0.10 -0.06 -0.04 2.28 2.28 1xdiB1 PRO 279 HB3 0.11 0.02 0.00 -0.04 2.02 2.11 1xdiB1 PRO 279 HG2 -0.22 -0.00 0.04 -0.04 2.03 1.80 1xdiB1 PRO 279 HG3 -0.78 0.03 -0.43 -0.04 2.03 0.81 1xdiB1 PRO 279 HD2 -0.26 0.12 0.21 -0.04 3.68 3.71 1xdiB1 PRO 279 HD3 -0.57 0.10 0.13 -0.04 3.65 3.27 1xdiB1 ASN 280 H 0.05 0.63 0.32 -0.55 8.53 8.97 1xdiB1 ASN 280 HA 0.00 0.04 0.56 -0.75 4.76 4.61 1xdiB1 ASN 280 HB2 0.03 0.05 0.09 -0.04 2.88 3.00 1xdiB1 ASN 280 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1xdiB1 ASN 280 HD21 0.06 0.03 -0.37 -0.04 7.03 6.70 1xdiB1 ASN 280 HD22 0.05 0.36 -0.27 -0.04 7.74 7.84 1xdiB1 THR 281 H -0.02 0.33 0.11 -0.55 8.28 8.15 1xdiB1 THR 281 HA 0.00 0.19 0.98 -0.75 4.39 4.80 1xdiB1 THR 281 HB -0.00 -0.10 0.13 -0.04 4.32 4.30 1xdiB1 THR 281 HG23 0.02 -0.04 -0.30 -0.04 1.22 0.86 1xdiB1 SER 282 H -0.01 0.15 0.03 -0.55 8.46 8.08 1xdiB1 SER 282 HA -0.01 0.17 0.95 -0.75 4.49 4.85 1xdiB1 SER 282 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1xdiB1 SER 282 HB3 -0.02 0.04 0.04 -0.04 3.93 3.96 1xdiB1 GLY 283 H -0.00 0.15 0.17 -0.55 8.43 8.21 1xdiB1 GLY 283 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 1xdiB1 GLY 283 HA3 -0.00 0.13 0.38 -0.51 4.01 4.01 1xdiB1 LEU 284 H -0.00 0.03 -0.47 -0.55 8.37 7.38 1xdiB1 LEU 284 HA 0.00 0.38 0.93 -0.75 4.35 4.91 1xdiB1 LEU 284 HB2 -0.00 -0.06 -0.01 -0.04 1.64 1.53 1xdiB1 LEU 284 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 1xdiB1 LEU 284 HG 0.00 0.05 -0.28 -0.04 1.64 1.37 1xdiB1 LEU 284 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1xdiB1 LEU 284 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1xdiB1 GLY 285 H 0.00 0.04 -0.06 -0.55 8.43 7.86 1xdiB1 GLY 285 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1xdiB1 GLY 285 HA3 0.01 0.38 0.79 -0.51 4.01 4.68 1xdiB1 LEU 286 H -0.00 0.04 -0.27 -0.55 8.37 7.59 1xdiB1 LEU 286 HA -0.01 0.08 0.21 -0.75 4.35 3.87 1xdiB1 LEU 286 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.59 1xdiB1 LEU 286 HB3 -0.01 0.09 -0.03 -0.04 1.64 1.66 1xdiB1 LEU 286 HG -0.00 -0.13 -0.02 -0.04 1.64 1.44 1xdiB1 LEU 286 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1xdiB1 LEU 286 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 1xdiB1 GLU 287 H 0.00 -0.13 -0.76 -0.55 8.60 7.16 1xdiB1 GLU 287 HA 0.00 0.17 0.38 -0.75 4.29 4.09 1xdiB1 GLU 287 HB2 0.01 0.04 0.02 -0.04 2.09 2.11 1xdiB1 GLU 287 HB3 0.00 0.05 0.02 -0.04 1.99 2.03 1xdiB1 GLU 287 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1xdiB1 GLU 287 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1xdiB1 ARG 288 H 0.01 0.26 0.05 -0.55 8.46 8.23 1xdiB1 ARG 288 HA 0.02 0.04 0.20 -0.75 4.34 3.84 1xdiB1 ARG 288 HB2 0.02 -0.02 -0.04 -0.04 1.90 1.82 1xdiB1 ARG 288 HB3 0.03 0.14 -0.04 -0.04 1.80 1.88 1xdiB1 ARG 288 HG2 0.01 -0.04 0.00 -0.04 1.67 1.61 1xdiB1 ARG 288 HG3 0.01 -0.10 0.07 -0.04 1.67 1.61 1xdiB1 ARG 288 HD2 0.02 -0.09 -0.19 -0.04 3.22 2.92 1xdiB1 ARG 288 HD3 0.02 0.14 -0.14 -0.04 3.22 3.20 1xdiB1 VAL 289 H 0.01 0.19 -0.88 -0.55 8.24 7.01 1xdiB1 VAL 289 HA 0.06 0.17 0.77 -0.75 4.13 4.38 1xdiB1 VAL 289 HB -0.00 -0.06 -0.07 -0.04 2.12 1.95 1xdiB1 VAL 289 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 1xdiB1 VAL 289 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1xdiB1 GLY 290 H 0.01 0.71 0.06 -0.55 8.43 8.66 1xdiB1 GLY 290 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 1xdiB1 GLY 290 HA3 0.01 0.12 0.60 -0.51 4.01 4.22 1xdiB1 ILE 291 H -0.00 0.29 -0.16 -0.55 8.25 7.83 1xdiB1 ILE 291 HA -0.00 0.08 0.52 -0.75 4.18 4.02 1xdiB1 ILE 291 HB -0.01 0.03 0.09 -0.04 1.89 1.95 1xdiB1 ILE 291 HG12 -0.02 -0.10 -0.01 -0.04 1.49 1.33 1xdiB1 ILE 291 HG13 -0.02 0.13 -0.12 -0.04 1.21 1.16 1xdiB1 ILE 291 HG23 -0.01 -0.03 -0.34 -0.04 0.93 0.52 1xdiB1 ILE 291 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 1xdiB1 GLN 292 H -0.00 0.20 0.18 -0.55 8.47 8.30 1xdiB1 GLN 292 HA -0.00 0.09 0.88 -0.75 4.36 4.58 1xdiB1 GLN 292 HB2 0.00 -0.02 0.12 -0.04 2.15 2.21 1xdiB1 GLN 292 HB3 0.00 0.09 0.02 -0.04 2.02 2.08 1xdiB1 GLN 292 HG2 0.00 0.10 -0.12 -0.04 2.40 2.34 1xdiB1 GLN 292 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.31 1xdiB1 GLN 292 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 1xdiB1 GLN 292 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1xdiB1 LEU 293 H -0.00 0.08 0.10 -0.55 8.37 8.00 1xdiB1 LEU 293 HA 0.01 0.03 0.45 -0.75 4.35 4.08 1xdiB1 LEU 293 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.62 1xdiB1 LEU 293 HB3 -0.01 0.08 -0.10 -0.04 1.64 1.57 1xdiB1 LEU 293 HG -0.01 -0.09 0.06 -0.04 1.64 1.57 1xdiB1 LEU 293 HD13 -0.02 0.12 0.05 -0.04 0.93 1.03 1xdiB1 LEU 293 HD23 0.00 0.00 -0.13 -0.04 0.89 0.73 1xdiB1 GLY 294 H 0.04 0.34 0.26 -0.55 8.43 8.53 1xdiB1 GLY 294 HA2 0.02 0.14 0.62 -0.51 4.01 4.28 1xdiB1 GLY 294 HA3 0.04 -0.04 0.41 -0.51 4.01 3.92 1xdiB1 ARG 295 H 0.05 0.11 0.15 -0.55 8.46 8.22 1xdiB1 ARG 295 HA 0.02 0.08 0.43 -0.75 4.34 4.12 1xdiB1 ARG 295 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 1xdiB1 ARG 295 HB3 0.04 0.01 0.18 -0.04 1.80 1.99 1xdiB1 ARG 295 HG2 0.10 -0.01 -0.13 -0.04 1.67 1.59 1xdiB1 ARG 295 HG3 0.06 0.00 -0.15 -0.04 1.67 1.54 1xdiB1 ARG 295 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 1xdiB1 ARG 295 HD3 0.04 0.01 0.02 -0.04 3.22 3.25 1xdiB1 GLY 296 H -0.00 0.17 0.17 -0.55 8.43 8.22 1xdiB1 GLY 296 HA2 -0.05 0.03 0.36 -0.51 4.01 3.83 1xdiB1 GLY 296 HA3 -0.04 0.09 0.46 -0.51 4.01 4.01 1xdiB1 ASN 297 H -0.06 0.34 -0.57 -0.55 8.53 7.70 1xdiB1 ASN 297 HA -0.06 0.07 0.20 -0.75 4.76 4.22 1xdiB1 ASN 297 HB2 -0.21 0.19 0.38 -0.04 2.88 3.20 1xdiB1 ASN 297 HB3 -0.09 -0.07 0.17 -0.04 2.79 2.76 1xdiB1 ASN 297 HD21 -0.07 -0.07 -0.13 -0.04 7.03 6.73 1xdiB1 ASN 297 HD22 -0.13 0.17 -0.06 -0.04 7.74 7.68 1xdiB1 TYR 298 H -0.05 0.25 -0.35 -0.55 8.29 7.60 1xdiB1 TYR 298 HA 0.01 0.19 0.44 -0.75 4.56 4.44 1xdiB1 TYR 298 HB2 0.01 0.02 -0.09 -0.04 3.06 2.95 1xdiB1 TYR 298 HB3 0.01 0.08 -0.36 -0.04 2.98 2.66 1xdiB1 TYR 298 HD2 0.01 0.12 -0.21 -0.04 7.15 7.03 1xdiB1 TYR 298 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.76 1xdiB1 LEU 299 H 0.16 0.56 0.22 -0.55 8.37 8.77 1xdiB1 LEU 299 HA 0.04 0.08 0.68 -0.75 4.35 4.39 1xdiB1 LEU 299 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1xdiB1 LEU 299 HB3 0.04 -0.06 0.07 -0.04 1.64 1.66 1xdiB1 LEU 299 HG 0.02 0.02 -0.04 -0.04 1.64 1.59 1xdiB1 LEU 299 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1xdiB1 LEU 299 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1xdiB1 THR 300 H 0.05 0.12 -0.01 -0.55 8.28 7.89 1xdiB1 THR 300 HA 0.03 0.07 0.43 -0.75 4.39 4.16 1xdiB1 THR 300 HB 0.01 0.08 -0.05 -0.04 4.32 4.32 1xdiB1 THR 300 HG23 0.04 -0.01 0.02 -0.04 1.22 1.24 1xdiB1 VAL 301 H 0.00 0.15 0.25 -0.55 8.24 8.08 1xdiB1 VAL 301 HA -0.02 0.33 0.51 -0.75 4.13 4.19 1xdiB1 VAL 301 HB 0.01 -0.01 0.02 -0.04 2.12 2.10 1xdiB1 VAL 301 HG13 0.00 -0.06 -0.08 -0.04 0.97 0.79 1xdiB1 VAL 301 HG23 0.01 0.04 -0.37 -0.04 0.95 0.59 1xdiB1 ASP 302 H -0.03 0.15 0.13 -0.55 8.40 8.10 1xdiB1 ASP 302 HA -0.02 0.26 0.81 -0.75 4.63 4.93 1xdiB1 ASP 302 HB2 -0.03 -0.20 0.27 -0.04 2.71 2.71 1xdiB1 ASP 302 HB3 -0.03 0.15 0.08 -0.04 2.70 2.86 1xdiB1 ARG 303 H -0.02 0.22 0.18 -0.55 8.46 8.29 1xdiB1 ARG 303 HA -0.00 0.18 0.64 -0.75 4.34 4.41 1xdiB1 ARG 303 HB2 -0.00 0.03 0.15 -0.04 1.90 2.03 1xdiB1 ARG 303 HB3 0.01 -0.01 0.14 -0.04 1.80 1.90 1xdiB1 ARG 303 HG2 -0.00 0.05 0.06 -0.04 1.67 1.74 1xdiB1 ARG 303 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 1xdiB1 ARG 303 HD2 0.00 0.02 0.01 -0.04 3.22 3.22 1xdiB1 ARG 303 HD3 0.01 0.03 -0.04 -0.04 3.22 3.18 1xdiB1 VAL 304 H -0.03 -0.01 -0.24 -0.55 8.24 7.41 1xdiB1 VAL 304 HA 0.02 0.24 0.74 -0.75 4.13 4.38 1xdiB1 VAL 304 HB -0.16 -0.04 0.05 -0.04 2.12 1.92 1xdiB1 VAL 304 HG13 -0.36 0.04 0.05 -0.04 0.97 0.66 1xdiB1 VAL 304 HG23 0.01 -0.00 -0.22 -0.04 0.95 0.70 1xdiB1 SER 305 H 0.01 0.25 -0.42 -0.55 8.46 7.75 1xdiB1 SER 305 HA 0.04 0.03 0.33 -0.75 4.49 4.13 1xdiB1 SER 305 HB2 0.15 0.20 -0.02 -0.04 3.95 4.23 1xdiB1 SER 305 HB3 0.10 0.08 0.29 -0.04 3.93 4.37 1xdiB1 ARG 306 H -0.04 -0.12 -0.27 -0.55 8.46 7.47 1xdiB1 ARG 306 HA -0.16 0.23 1.35 -0.75 4.34 5.00 1xdiB1 ARG 306 HB2 -0.46 0.18 0.10 -0.04 1.90 1.68 1xdiB1 ARG 306 HB3 -0.55 0.05 -0.04 -0.04 1.80 1.22 1xdiB1 ARG 306 HG2 -0.14 -0.27 0.04 -0.04 1.67 1.26 1xdiB1 ARG 306 HG3 -0.16 0.16 -0.06 -0.04 1.67 1.56 1xdiB1 ARG 306 HD2 -0.32 0.07 -0.03 -0.04 3.22 2.90 1xdiB1 ARG 306 HD3 -0.30 -0.09 -0.03 -0.04 3.22 2.75 1xdiB1 THR 307 H -0.17 0.59 0.41 -0.55 8.28 8.56 1xdiB1 THR 307 HA -0.05 0.22 0.65 -0.75 4.39 4.45 1xdiB1 THR 307 HB -0.04 -0.16 0.16 -0.04 4.32 4.25 1xdiB1 THR 307 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 1xdiB1 LEU 308 H -0.03 0.00 0.16 -0.55 8.37 7.95 1xdiB1 LEU 308 HA -0.04 0.13 0.49 -0.75 4.35 4.18 1xdiB1 LEU 308 HB2 -0.01 -0.00 0.08 -0.04 1.64 1.66 1xdiB1 LEU 308 HB3 -0.01 0.01 0.13 -0.04 1.64 1.73 1xdiB1 LEU 308 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 1xdiB1 LEU 308 HD13 -0.01 0.05 0.18 -0.04 0.93 1.11 1xdiB1 LEU 308 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.88 1xdiB1 ALA 309 H -0.05 -0.04 -0.26 -0.55 8.40 7.51 1xdiB1 ALA 309 HA 0.00 0.17 0.64 -0.75 4.34 4.40 1xdiB1 ALA 309 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 1xdiB1 THR 310 H 0.04 0.19 0.16 -0.55 8.28 8.12 1xdiB1 THR 310 HA -0.04 0.11 0.61 -0.75 4.39 4.32 1xdiB1 THR 310 HB 0.03 -0.00 0.06 -0.04 4.32 4.37 1xdiB1 THR 310 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 1xdiB1 GLY 311 H -0.06 0.14 0.20 -0.55 8.43 8.16 1xdiB1 GLY 311 HA2 0.14 0.01 0.47 -0.51 4.01 4.12 1xdiB1 GLY 311 HA3 0.19 0.30 0.77 -0.51 4.01 4.77 1xdiB1 ILE 312 H -0.10 0.22 -0.48 -0.55 8.25 7.34 1xdiB1 ILE 312 HA 0.00 0.27 1.33 -0.75 4.18 5.03 1xdiB1 ILE 312 HB -0.12 -0.00 -0.02 -0.04 1.89 1.70 1xdiB1 ILE 312 HG12 -0.30 -0.04 -0.12 -0.04 1.49 0.98 1xdiB1 ILE 312 HG13 -0.44 0.13 -0.47 -0.04 1.21 0.39 1xdiB1 ILE 312 HG23 -0.07 -0.05 -0.21 -0.04 0.93 0.56 1xdiB1 ILE 312 HD13 -0.42 -0.03 -0.11 -0.04 0.88 0.28 1xdiB1 TYR 313 H 0.23 1.33 0.58 -0.55 8.29 9.87 1xdiB1 TYR 313 HA -0.02 0.05 1.19 -0.75 4.56 5.03 1xdiB1 TYR 313 HB2 -0.00 -0.06 0.10 -0.04 3.06 3.05 1xdiB1 TYR 313 HB3 -0.01 0.13 0.17 -0.04 2.98 3.22 1xdiB1 TYR 313 HD2 -0.00 0.08 -0.14 -0.04 7.15 7.05 1xdiB1 TYR 313 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 1xdiB1 ALA 314 H 0.10 0.78 0.41 -0.55 8.40 9.15 1xdiB1 ALA 314 HA 0.05 0.21 0.99 -0.75 4.34 4.83 1xdiB1 ALA 314 HB3 0.03 -0.02 -0.04 -0.04 1.41 1.33 1xdiB1 ALA 315 H 0.03 0.55 0.30 -0.55 8.40 8.73 1xdiB1 ALA 315 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1xdiB1 ALA 315 HB3 -0.00 0.06 -0.20 -0.04 1.41 1.23 1xdiB1 GLY 316 H -0.01 0.24 0.17 -0.55 8.43 8.29 1xdiB1 GLY 316 HA2 -0.01 0.06 0.38 -0.51 4.01 3.93 1xdiB1 GLY 316 HA3 0.01 0.01 0.65 -0.51 4.01 4.16 1xdiB1 ASP 317 H 0.03 0.09 0.15 -0.55 8.40 8.12 1xdiB1 ASP 317 HA 0.02 0.09 0.20 -0.75 4.63 4.19 1xdiB1 ASP 317 HB2 0.07 -0.14 0.02 -0.04 2.71 2.62 1xdiB1 ASP 317 HB3 0.11 0.13 -0.18 -0.04 2.70 2.72 1xdiB1 CYS 318 H 0.07 0.06 -0.38 -0.55 8.50 7.69 1xdiB1 CYS 318 HA 0.17 0.13 0.33 -0.75 4.58 4.45 1xdiB1 CYS 318 HB2 0.07 0.12 -0.01 -0.04 2.97 3.11 1xdiB1 CYS 318 HB3 0.06 -0.04 0.02 -0.04 2.97 2.98 1xdiB1 THR 319 H 0.05 0.38 -0.51 -0.55 8.28 7.65 1xdiB1 THR 319 HA 0.10 0.15 0.66 -0.75 4.39 4.54 1xdiB1 THR 319 HB 0.01 0.14 0.04 -0.04 4.32 4.48 1xdiB1 THR 319 HG23 0.03 0.02 -0.37 -0.04 1.22 0.86 1xdiB1 GLY 320 H -0.10 0.18 -0.32 -0.55 8.43 7.65 1xdiB1 GLY 320 HA2 -0.86 0.02 0.19 -0.51 4.01 2.85 1xdiB1 GLY 320 HA3 -0.95 0.17 0.31 -0.51 4.01 3.03 1xdiB1 LEU 321 H -0.12 0.07 -0.43 -0.55 8.37 7.35 1xdiB1 LEU 321 HA -0.09 0.12 0.30 -0.75 4.35 3.92 1xdiB1 LEU 321 HB2 -0.05 -0.02 0.02 -0.04 1.64 1.55 1xdiB1 LEU 321 HB3 -0.04 -0.09 -0.03 -0.04 1.64 1.44 1xdiB1 LEU 321 HG -0.04 0.08 -0.01 -0.04 1.64 1.63 1xdiB1 LEU 321 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1xdiB1 LEU 321 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1xdiB1 LEU 322 H -0.06 0.10 -0.14 -0.55 8.37 7.73 1xdiB1 LEU 322 HA -0.05 0.23 0.43 -0.75 4.35 4.21 1xdiB1 LEU 322 HB2 -0.03 -0.04 -0.19 -0.04 1.64 1.35 1xdiB1 LEU 322 HB3 -0.02 -0.16 -0.08 -0.04 1.64 1.34 1xdiB1 LEU 322 HG -0.03 0.08 -0.01 -0.04 1.64 1.63 1xdiB1 LEU 322 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1xdiB1 LEU 322 HD23 -0.03 0.04 0.08 -0.04 0.89 0.93 1xdiB1 PRO 323 HA -0.00 0.00 0.42 -0.51 4.44 4.35 1xdiB1 PRO 323 HB2 -0.01 0.02 0.22 -0.04 2.28 2.46 1xdiB1 PRO 323 HB3 0.01 0.02 0.07 -0.04 2.02 2.09 1xdiB1 PRO 323 HG2 -0.00 0.06 0.05 -0.04 2.03 2.10 1xdiB1 PRO 323 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.07 1xdiB1 PRO 323 HD2 -0.02 0.11 0.02 -0.04 3.68 3.75 1xdiB1 PRO 323 HD3 -0.04 0.25 0.10 -0.04 3.65 3.92 1xdiB1 LEU 324 H -0.01 0.63 0.01 -0.55 8.37 8.46 1xdiB1 LEU 324 HA 0.01 0.22 0.77 -0.75 4.35 4.59 1xdiB1 LEU 324 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 1xdiB1 LEU 324 HB3 0.01 -0.12 0.08 -0.04 1.64 1.56 1xdiB1 LEU 324 HG -0.00 0.02 -0.33 -0.04 1.64 1.29 1xdiB1 LEU 324 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 1xdiB1 LEU 324 HD23 0.02 0.06 0.13 -0.04 0.89 1.06 1xdiB1 ALA 325 H 0.01 0.28 0.16 -0.55 8.40 8.30 1xdiB1 ALA 325 HA -0.01 -0.01 0.53 -0.75 4.34 4.10 1xdiB1 ALA 325 HB3 0.01 0.05 0.15 -0.04 1.41 1.57 1xdiB1 SER 326 H 0.01 0.12 -0.18 -0.55 8.46 7.86 1xdiB1 SER 326 HA -0.02 0.12 0.37 -0.75 4.49 4.21 1xdiB1 SER 326 HB2 -0.00 0.09 0.01 -0.04 3.95 4.01 1xdiB1 SER 326 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 1xdiB1 VAL 327 H -0.01 0.06 -0.19 -0.55 8.24 7.55 1xdiB1 VAL 327 HA -0.01 0.13 0.44 -0.75 4.13 3.93 1xdiB1 VAL 327 HB -0.02 0.09 0.06 -0.04 2.12 2.22 1xdiB1 VAL 327 HG13 -0.02 0.00 -0.03 -0.04 0.97 0.88 1xdiB1 VAL 327 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 1xdiB1 ALA 328 H -0.02 0.38 -0.29 -0.55 8.40 7.92 1xdiB1 ALA 328 HA -0.02 -0.07 0.56 -0.75 4.34 4.06 1xdiB1 ALA 328 HB3 -0.03 -0.02 0.14 -0.04 1.41 1.46 1xdiB1 ALA 329 H -0.07 0.61 -0.05 -0.55 8.40 8.34 1xdiB1 ALA 329 HA -0.14 0.15 0.26 -0.75 4.34 3.85 1xdiB1 ALA 329 HB3 -0.11 0.03 0.10 -0.04 1.41 1.39 1xdiB1 MET 330 H -0.03 0.49 -0.07 -0.55 8.47 8.31 1xdiB1 MET 330 HA -0.02 0.07 0.39 -0.75 4.52 4.20 1xdiB1 MET 330 HB2 -0.01 0.07 0.13 -0.04 2.15 2.30 1xdiB1 MET 330 HB3 -0.00 0.01 0.03 -0.04 2.03 2.03 1xdiB1 MET 330 HG2 0.02 0.01 -0.01 -0.04 2.63 2.60 1xdiB1 MET 330 HG3 0.04 0.03 -0.02 -0.04 2.56 2.56 1xdiB1 MET 330 HE3 0.14 0.01 -0.02 -0.04 2.10 2.19 1xdiB1 GLN 331 H -0.02 0.42 -0.21 -0.55 8.47 8.11 1xdiB1 GLN 331 HA -0.00 0.05 0.38 -0.75 4.36 4.04 1xdiB1 GLN 331 HB2 -0.02 -0.05 0.22 -0.04 2.15 2.26 1xdiB1 GLN 331 HB3 -0.00 0.07 0.14 -0.04 2.02 2.19 1xdiB1 GLN 331 HG2 -0.00 0.03 0.09 -0.04 2.40 2.47 1xdiB1 GLN 331 HG3 -0.01 0.38 0.20 -0.04 2.39 2.92 1xdiB1 GLN 331 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 1xdiB1 GLN 331 HE22 -0.00 0.11 0.04 -0.04 7.69 7.79 1xdiB1 GLY 332 H -0.06 0.44 -0.26 -0.55 8.43 8.01 1xdiB1 GLY 332 HA2 -0.06 0.03 0.46 -0.51 4.01 3.93 1xdiB1 GLY 332 HA3 -0.08 0.16 0.30 -0.51 4.01 3.88 1xdiB1 ARG 333 H -0.10 0.72 0.04 -0.55 8.46 8.57 1xdiB1 ARG 333 HA -0.29 0.03 0.37 -0.75 4.34 3.70 1xdiB1 ARG 333 HB2 -0.08 0.02 0.08 -0.04 1.90 1.88 1xdiB1 ARG 333 HB3 -0.08 0.01 0.03 -0.04 1.80 1.73 1xdiB1 ARG 333 HG2 -0.07 -0.01 0.01 -0.04 1.67 1.56 1xdiB1 ARG 333 HG3 -0.22 0.05 0.09 -0.04 1.67 1.56 1xdiB1 ARG 333 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1xdiB1 ARG 333 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 1xdiB1 ILE 334 H -0.06 0.80 -0.26 -0.55 8.25 8.18 1xdiB1 ILE 334 HA 0.12 0.01 0.31 -0.75 4.18 3.86 1xdiB1 ILE 334 HB 0.02 0.05 0.09 -0.04 1.89 2.01 1xdiB1 ILE 334 HG12 0.13 -0.04 -0.06 -0.04 1.49 1.48 1xdiB1 ILE 334 HG13 0.15 -0.04 -0.04 -0.04 1.21 1.24 1xdiB1 ILE 334 HG23 0.07 0.02 -0.29 -0.04 0.93 0.69 1xdiB1 ILE 334 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.76 1xdiB1 ALA 335 H -0.07 0.53 -0.13 -0.55 8.40 8.18 1xdiB1 ALA 335 HA -0.09 0.13 0.41 -0.75 4.34 4.04 1xdiB1 ALA 335 HB3 -0.19 0.01 0.08 -0.04 1.41 1.27 1xdiB1 MET 336 H -0.23 0.41 -0.52 -0.55 8.47 7.59 1xdiB1 MET 336 HA -0.22 0.10 0.58 -0.75 4.52 4.23 1xdiB1 MET 336 HB2 -0.29 0.11 0.05 -0.04 2.15 1.98 1xdiB1 MET 336 HB3 -0.11 -0.02 -0.07 -0.04 2.03 1.78 1xdiB1 MET 336 HG2 -0.18 0.12 -0.05 -0.04 2.63 2.48 1xdiB1 MET 336 HG3 -0.14 0.15 -0.00 -0.04 2.56 2.53 1xdiB1 MET 336 HE3 -0.24 -0.01 -0.33 -0.04 2.10 1.47 1xdiB1 TYR 337 H -0.17 0.39 0.01 -0.55 8.29 7.97 1xdiB1 TYR 337 HA 0.03 0.03 0.28 -0.75 4.56 4.15 1xdiB1 TYR 337 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 1xdiB1 TYR 337 HB3 0.03 0.19 -0.08 -0.04 2.98 3.08 1xdiB1 TYR 337 HD2 0.02 -0.04 -0.07 -0.04 7.15 7.02 1xdiB1 TYR 337 HE2 -0.00 -0.04 -0.05 -0.04 6.85 6.71 1xdiB1 HIS 338 H 0.15 0.44 -0.41 -0.55 8.41 8.05 1xdiB1 HIS 338 HA 0.09 0.11 0.43 -0.75 4.63 4.50 1xdiB1 HIS 338 HB2 0.10 -0.02 0.06 -0.04 3.26 3.36 1xdiB1 HIS 338 HB3 0.05 0.11 0.09 -0.04 3.20 3.40 1xdiB1 HIS 338 HD2 0.09 -0.03 -0.01 -0.04 6.97 6.97 1xdiB1 HIS 338 HE1 0.10 -0.03 -0.04 -0.04 7.75 7.74 1xdiB1 ALA 339 H -0.07 0.40 -0.15 -0.55 8.40 8.03 1xdiB1 ALA 339 HA 0.07 0.05 0.43 -0.75 4.34 4.14 1xdiB1 ALA 339 HB3 -0.11 -0.01 0.09 -0.04 1.41 1.34 1xdiB1 LEU 340 H -0.01 0.47 -0.45 -0.55 8.37 7.83 1xdiB1 LEU 340 HA -0.12 0.15 0.71 -0.75 4.35 4.34 1xdiB1 LEU 340 HB2 0.09 0.07 -0.03 -0.04 1.64 1.73 1xdiB1 LEU 340 HB3 -0.33 -0.03 0.08 -0.04 1.64 1.31 1xdiB1 LEU 340 HG -0.05 -0.04 -0.15 -0.04 1.64 1.35 1xdiB1 LEU 340 HD13 0.13 -0.02 -0.09 -0.04 0.93 0.90 1xdiB1 LEU 340 HD23 -0.17 0.02 -0.10 -0.04 0.89 0.59 1xdiB1 GLY 341 H -0.07 0.31 -0.57 -0.55 8.43 7.55 1xdiB1 GLY 341 HA2 -0.07 0.02 0.27 -0.51 4.01 3.73 1xdiB1 GLY 341 HA3 -0.04 -0.01 0.32 -0.51 4.01 3.77 1xdiB1 GLU 342 H 0.07 0.60 0.00 -0.55 8.60 8.72 1xdiB1 GLU 342 HA 0.03 0.11 0.80 -0.75 4.29 4.47 1xdiB1 GLU 342 HB2 0.19 0.01 0.07 -0.04 2.09 2.32 1xdiB1 GLU 342 HB3 -0.04 -0.09 0.13 -0.04 1.99 1.96 1xdiB1 GLU 342 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1xdiB1 GLU 342 HG3 0.19 0.14 -0.28 -0.04 2.34 2.34 1xdiB1 GLY 343 H -0.07 0.05 0.11 -0.55 8.43 7.98 1xdiB1 GLY 343 HA2 -0.02 0.05 0.43 -0.51 4.01 3.96 1xdiB1 GLY 343 HA3 -0.06 -0.02 0.29 -0.51 4.01 3.71 1xdiB1 VAL 344 H 0.02 0.19 0.15 -0.55 8.24 8.05 1xdiB1 VAL 344 HA 0.07 0.19 0.90 -0.75 4.13 4.53 1xdiB1 VAL 344 HB 0.13 -0.05 0.03 -0.04 2.12 2.19 1xdiB1 VAL 344 HG13 0.16 -0.02 -0.17 -0.04 0.97 0.90 1xdiB1 VAL 344 HG23 0.19 0.05 -0.31 -0.04 0.95 0.84 1xdiB1 SER 345 H 0.06 0.23 -0.01 -0.55 8.46 8.19 1xdiB1 SER 345 HA 0.03 0.20 0.91 -0.75 4.49 4.87 1xdiB1 SER 345 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 1xdiB1 SER 345 HB3 0.01 0.05 0.01 -0.04 3.93 3.96 1xdiB1 PRO 346 HA 0.03 0.17 0.40 -0.51 4.44 4.54 1xdiB1 PRO 346 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.21 1xdiB1 PRO 346 HB3 0.01 -0.04 0.10 -0.04 2.02 2.06 1xdiB1 PRO 346 HG2 0.02 0.01 0.01 -0.04 2.03 2.04 1xdiB1 PRO 346 HG3 0.03 0.03 -0.08 -0.04 2.03 1.98 1xdiB1 PRO 346 HD2 0.02 0.08 0.13 -0.04 3.68 3.87 1xdiB1 PRO 346 HD3 0.04 0.26 0.08 -0.04 3.65 3.98 1xdiB1 ILE 347 H 0.02 0.19 0.22 -0.55 8.25 8.13 1xdiB1 ILE 347 HA 0.02 0.14 0.65 -0.75 4.18 4.24 1xdiB1 ILE 347 HB 0.02 0.04 0.04 -0.04 1.89 1.94 1xdiB1 ILE 347 HG12 -0.00 -0.07 -0.39 -0.04 1.49 0.98 1xdiB1 ILE 347 HG13 0.01 0.04 -0.15 -0.04 1.21 1.07 1xdiB1 ILE 347 HG23 0.01 0.01 0.12 -0.04 0.93 1.03 1xdiB1 ILE 347 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.75 1xdiB1 ARG 348 H 0.01 0.25 0.13 -0.55 8.46 8.29 1xdiB1 ARG 348 HA 0.00 0.13 0.78 -0.75 4.34 4.49 1xdiB1 ARG 348 HB2 0.01 0.03 0.14 -0.04 1.90 2.03 1xdiB1 ARG 348 HB3 0.00 -0.08 -0.02 -0.04 1.80 1.67 1xdiB1 ARG 348 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.58 1xdiB1 ARG 348 HG3 0.01 0.06 -0.27 -0.04 1.67 1.43 1xdiB1 ARG 348 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1xdiB1 ARG 348 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1xdiB1 LEU 349 H -0.00 0.26 0.09 -0.55 8.37 8.17 1xdiB1 LEU 349 HA -0.01 0.02 0.20 -0.75 4.35 3.81 1xdiB1 LEU 349 HB2 -0.01 0.02 0.10 -0.04 1.64 1.72 1xdiB1 LEU 349 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 1xdiB1 LEU 349 HG -0.01 0.06 0.04 -0.04 1.64 1.68 1xdiB1 LEU 349 HD13 -0.02 0.02 0.02 -0.04 0.93 0.90 1xdiB1 LEU 349 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1xdiB1 ARG 350 H 0.00 0.07 -0.56 -0.55 8.46 7.42 1xdiB1 ARG 350 HA 0.00 0.21 0.85 -0.75 4.34 4.65 1xdiB1 ARG 350 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 1xdiB1 ARG 350 HB3 0.01 0.06 0.11 -0.04 1.80 1.95 1xdiB1 ARG 350 HG2 0.02 0.08 -0.17 -0.04 1.67 1.55 1xdiB1 ARG 350 HG3 0.00 -0.03 -0.10 -0.04 1.67 1.50 1xdiB1 ARG 350 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 1xdiB1 ARG 350 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1xdiB1 THR 351 H 0.00 0.58 -0.33 -0.55 8.28 7.98 1xdiB1 THR 351 HA 0.01 0.20 0.79 -0.75 4.39 4.63 1xdiB1 THR 351 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1xdiB1 THR 351 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1xdiB1 VAL 352 H 0.00 0.26 -0.09 -0.55 8.24 7.85 1xdiB1 VAL 352 HA 0.00 0.09 0.68 -0.75 4.13 4.14 1xdiB1 VAL 352 HB -0.00 0.06 0.12 -0.04 2.12 2.25 1xdiB1 VAL 352 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.65 1xdiB1 VAL 352 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.87 1xdiB1 ALA 353 H -0.00 0.14 0.11 -0.55 8.40 8.10 1xdiB1 ALA 353 HA -0.01 0.29 0.83 -0.75 4.34 4.70 1xdiB1 ALA 353 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 1xdiB1 ALA 354 H 0.00 0.62 0.29 -0.55 8.40 8.77 1xdiB1 ALA 354 HA -0.02 0.16 1.08 -0.75 4.34 4.81 1xdiB1 ALA 354 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1xdiB1 THR 355 H -0.11 0.18 0.19 -0.55 8.28 7.99 1xdiB1 THR 355 HA -0.18 0.44 1.35 -0.75 4.39 5.25 1xdiB1 THR 355 HB -0.41 0.00 -0.15 -0.04 4.32 3.72 1xdiB1 THR 355 HG23 -0.18 -0.01 -0.26 -0.04 1.22 0.73 1xdiB1 VAL 356 H -0.29 0.80 0.36 -0.55 8.24 8.57 1xdiB1 VAL 356 HA -0.10 0.11 0.80 -0.75 4.13 4.18 1xdiB1 VAL 356 HB -0.25 -0.05 0.24 -0.04 2.12 2.02 1xdiB1 VAL 356 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1xdiB1 VAL 356 HG23 -0.11 0.01 -0.06 -0.04 0.95 0.75 1xdiB1 PHE 357 H 0.09 0.18 0.04 -0.55 8.34 8.09 1xdiB1 PHE 357 HA -0.07 0.10 0.66 -0.75 4.62 4.56 1xdiB1 PHE 357 HB2 -0.07 -0.02 0.18 -0.04 3.15 3.20 1xdiB1 PHE 357 HB3 -0.06 0.11 0.12 -0.04 3.06 3.19 1xdiB1 PHE 357 HD2 -0.05 0.05 -0.00 -0.04 7.28 7.23 1xdiB1 PHE 357 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.25 1xdiB1 PHE 357 HZ -0.03 0.00 -0.04 -0.04 7.32 7.21 1xdiB1 THR 358 H -0.06 0.28 -0.03 -0.55 8.28 7.92 1xdiB1 THR 358 HA 0.02 0.20 0.70 -0.75 4.39 4.56 1xdiB1 THR 358 HB -0.11 0.02 -0.00 -0.04 4.32 4.18 1xdiB1 THR 358 HG23 0.06 -0.03 -0.31 -0.04 1.22 0.90 1xdiB1 ARG 359 H -0.08 0.24 -0.01 -0.55 8.46 8.06 1xdiB1 ARG 359 HA -0.05 0.06 0.85 -0.75 4.34 4.45 1xdiB1 ARG 359 HB2 -0.05 0.06 0.16 -0.04 1.90 2.03 1xdiB1 ARG 359 HB3 -0.04 0.02 0.02 -0.04 1.80 1.76 1xdiB1 ARG 359 HG2 -0.01 -0.11 -0.20 -0.04 1.67 1.31 1xdiB1 ARG 359 HG3 -0.02 0.10 -0.05 -0.04 1.67 1.66 1xdiB1 ARG 359 HD2 -0.03 -0.00 -0.04 -0.04 3.22 3.11 1xdiB1 ARG 359 HD3 -0.01 0.04 -0.27 -0.04 3.22 2.93 1xdiB1 PRO 360 HA -0.07 0.09 0.31 -0.51 4.44 4.25 1xdiB1 PRO 360 HB2 -0.13 0.03 -0.23 -0.04 2.28 1.91 1xdiB1 PRO 360 HB3 -0.08 0.00 -0.12 -0.04 2.02 1.78 1xdiB1 PRO 360 HG2 -0.15 0.00 -0.17 -0.04 2.03 1.67 1xdiB1 PRO 360 HG3 -0.09 -0.03 -0.11 -0.04 2.03 1.76 1xdiB1 PRO 360 HD2 -0.13 0.09 0.14 -0.04 3.68 3.74 1xdiB1 PRO 360 HD3 -0.08 0.14 0.14 -0.04 3.65 3.82 1xdiB1 GLU 361 H -0.09 0.19 0.21 -0.55 8.60 8.36 1xdiB1 GLU 361 HA -0.15 0.13 0.65 -0.75 4.29 4.17 1xdiB1 GLU 361 HB2 -0.13 -0.25 0.07 -0.04 2.09 1.74 1xdiB1 GLU 361 HB3 -0.24 -0.05 -0.02 -0.04 1.99 1.64 1xdiB1 GLU 361 HG2 0.03 0.15 0.08 -0.04 2.34 2.57 1xdiB1 GLU 361 HG3 -0.02 0.13 0.14 -0.04 2.34 2.55 1xdiB1 ILE 362 H -0.26 0.48 0.38 -0.55 8.25 8.29 1xdiB1 ILE 362 HA -0.24 0.33 1.22 -0.75 4.18 4.74 1xdiB1 ILE 362 HB -0.48 -0.09 0.20 -0.04 1.89 1.47 1xdiB1 ILE 362 HG12 -0.28 0.02 -0.08 -0.04 1.49 1.11 1xdiB1 ILE 362 HG13 -0.26 0.15 -0.26 -0.04 1.21 0.79 1xdiB1 ILE 362 HG23 -0.50 -0.02 -0.15 -0.04 0.93 0.22 1xdiB1 ILE 362 HD13 -0.38 -0.02 -0.14 -0.04 0.88 0.30 1xdiB1 ALA 363 H -0.15 0.72 0.34 -0.55 8.40 8.77 1xdiB1 ALA 363 HA -0.08 0.40 1.08 -0.75 4.34 4.99 1xdiB1 ALA 363 HB3 -0.12 -0.03 -0.20 -0.04 1.41 1.02 1xdiB1 ALA 364 H 0.02 0.54 0.34 -0.55 8.40 8.75 1xdiB1 ALA 364 HA 0.01 0.25 0.85 -0.75 4.34 4.68 1xdiB1 ALA 364 HB3 0.12 -0.01 -0.01 -0.04 1.41 1.47 1xdiB1 VAL 365 H -0.00 0.49 0.28 -0.55 8.24 8.45 1xdiB1 VAL 365 HA 0.01 0.30 0.68 -0.75 4.13 4.36 1xdiB1 VAL 365 HB -0.01 -0.09 -0.23 -0.04 2.12 1.75 1xdiB1 VAL 365 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 1xdiB1 VAL 365 HG23 0.00 0.08 -0.42 -0.04 0.95 0.57 1xdiB1 GLY 366 H 0.02 0.15 0.06 -0.55 8.43 8.11 1xdiB1 GLY 366 HA2 0.04 0.27 0.43 -0.51 4.01 4.24 1xdiB1 GLY 366 HA3 0.06 0.18 1.08 -0.51 4.01 4.83 1xdiB1 VAL 367 H 0.12 0.65 0.32 -0.55 8.24 8.78 1xdiB1 VAL 367 HA 0.04 0.07 0.60 -0.75 4.13 4.08 1xdiB1 VAL 367 HB 0.08 0.02 0.07 -0.04 2.12 2.24 1xdiB1 VAL 367 HG13 -0.05 0.01 -0.23 -0.04 0.97 0.67 1xdiB1 VAL 367 HG23 0.02 0.00 0.02 -0.04 0.95 0.94 1xdiB1 PRO 368 HA 0.11 0.03 0.29 -0.51 4.44 4.36 1xdiB1 PRO 368 HB2 -0.04 -0.18 -0.02 -0.04 2.28 2.00 1xdiB1 PRO 368 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.99 1xdiB1 PRO 368 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1xdiB1 PRO 368 HG3 -0.02 0.08 0.05 -0.04 2.03 2.11 1xdiB1 PRO 368 HD2 -0.01 0.05 0.19 -0.04 3.68 3.86 1xdiB1 PRO 368 HD3 0.01 0.40 0.35 -0.04 3.65 4.37 1xdiB1 GLN 369 H 0.04 0.08 0.07 -0.55 8.47 8.12 1xdiB1 GLN 369 HA -0.58 0.23 0.40 -0.75 4.36 3.65 1xdiB1 GLN 369 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.14 1xdiB1 GLN 369 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 1xdiB1 GLN 369 HG2 -0.18 0.01 -0.05 -0.04 2.40 2.14 1xdiB1 GLN 369 HG3 -0.52 0.07 0.01 -0.04 2.39 1.91 1xdiB1 GLN 369 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 1xdiB1 GLN 369 HE22 -0.08 0.03 -0.05 -0.04 7.69 7.54 1xdiB1 SER 370 H -0.06 0.06 -0.12 -0.55 8.46 7.80 1xdiB1 SER 370 HA -0.06 0.11 0.33 -0.75 4.49 4.11 1xdiB1 SER 370 HB2 -0.05 0.08 -0.04 -0.04 3.95 3.91 1xdiB1 SER 370 HB3 -0.04 0.06 0.07 -0.04 3.93 3.98 1xdiB1 VAL 371 H -0.06 0.05 -0.20 -0.55 8.24 7.48 1xdiB1 VAL 371 HA -0.05 0.03 0.20 -0.75 4.13 3.56 1xdiB1 VAL 371 HB -0.06 0.14 -0.08 -0.04 2.12 2.08 1xdiB1 VAL 371 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.72 1xdiB1 VAL 371 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.87 1xdiB1 ILE 372 H -0.16 0.24 -0.61 -0.55 8.25 7.17 1xdiB1 ILE 372 HA -0.10 0.10 0.48 -0.75 4.18 3.91 1xdiB1 ILE 372 HB -0.32 0.04 0.07 -0.04 1.89 1.64 1xdiB1 ILE 372 HG12 -0.13 0.05 -0.20 -0.04 1.49 1.18 1xdiB1 ILE 372 HG13 -0.20 0.01 -0.15 -0.04 1.21 0.82 1xdiB1 ILE 372 HG23 -0.16 0.01 -0.18 -0.04 0.93 0.55 1xdiB1 ILE 372 HD13 -0.43 -0.02 -0.22 -0.04 0.88 0.16 1xdiB1 ASP 373 H -0.12 0.74 0.09 -0.55 8.40 8.56 1xdiB1 ASP 373 HA -0.07 0.04 0.53 -0.75 4.63 4.37 1xdiB1 ASP 373 HB2 -0.07 0.02 0.18 -0.04 2.71 2.80 1xdiB1 ASP 373 HB3 -0.05 -0.06 0.23 -0.04 2.70 2.78 1xdiB1 ALA 374 H -0.06 0.28 -0.91 -0.55 8.40 7.17 1xdiB1 ALA 374 HA -0.03 0.12 0.59 -0.75 4.34 4.26 1xdiB1 ALA 374 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.25 1xdiB1 GLY 375 H -0.04 0.39 0.13 -0.55 8.43 8.36 1xdiB1 GLY 375 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 1xdiB1 GLY 375 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1xdiB1 SER 376 H -0.04 0.19 -0.52 -0.55 8.46 7.55 1xdiB1 SER 376 HA -0.02 0.08 0.47 -0.75 4.49 4.26 1xdiB1 SER 376 HB2 -0.03 -0.05 -0.09 -0.04 3.95 3.74 1xdiB1 SER 376 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 1xdiB1 VAL 377 H -0.04 0.23 -0.19 -0.55 8.24 7.69 1xdiB1 VAL 377 HA -0.02 0.14 0.83 -0.75 4.13 4.33 1xdiB1 VAL 377 HB -0.05 -0.08 -0.13 -0.04 2.12 1.83 1xdiB1 VAL 377 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 1xdiB1 VAL 377 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.67 1xdiB1 ALA 378 H -0.01 0.12 0.12 -0.55 8.40 8.08 1xdiB1 ALA 378 HA -0.03 0.15 0.68 -0.75 4.34 4.39 1xdiB1 ALA 378 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1xdiB1 ALA 379 H -0.02 0.40 0.25 -0.55 8.40 8.48 1xdiB1 ALA 379 HA 0.01 -0.05 0.50 -0.75 4.34 4.05 1xdiB1 ALA 379 HB3 -0.01 0.05 -0.27 -0.04 1.41 1.14 1xdiB1 ARG 380 H 0.04 0.72 0.28 -0.55 8.46 8.94 1xdiB1 ARG 380 HA 0.01 0.13 0.80 -0.75 4.34 4.53 1xdiB1 ARG 380 HB2 0.03 0.03 0.05 -0.04 1.90 1.96 1xdiB1 ARG 380 HB3 0.04 0.02 0.02 -0.04 1.80 1.84 1xdiB1 ARG 380 HG2 0.02 0.01 0.11 -0.04 1.67 1.77 1xdiB1 ARG 380 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1xdiB1 ARG 380 HD2 0.02 0.08 0.01 -0.04 3.22 3.29 1xdiB1 ARG 380 HD3 0.01 -0.02 0.01 -0.04 3.22 3.19 1xdiB1 THR 381 H 0.04 0.23 0.20 -0.55 8.28 8.21 1xdiB1 THR 381 HA 0.24 0.29 0.92 -0.75 4.39 5.08 1xdiB1 THR 381 HB 0.35 -0.05 0.04 -0.04 4.32 4.62 1xdiB1 THR 381 HG23 -0.12 -0.02 -0.31 -0.04 1.22 0.73 1xdiB1 ILE 382 H 0.17 0.44 0.34 -0.55 8.25 8.65 1xdiB1 ILE 382 HA 0.05 0.17 0.67 -0.75 4.18 4.31 1xdiB1 ILE 382 HB 0.03 0.14 -0.05 -0.04 1.89 1.97 1xdiB1 ILE 382 HG12 0.02 -0.11 -0.30 -0.04 1.49 1.06 1xdiB1 ILE 382 HG13 0.02 -0.13 0.04 -0.04 1.21 1.09 1xdiB1 ILE 382 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 1xdiB1 ILE 382 HD13 0.02 0.04 -0.04 -0.04 0.88 0.86 1xdiB1 MET 383 H 0.01 0.30 0.11 -0.55 8.47 8.35 1xdiB1 MET 383 HA -0.02 0.21 0.99 -0.75 4.52 4.95 1xdiB1 MET 383 HB2 -0.12 -0.05 -0.02 -0.04 2.15 1.92 1xdiB1 MET 383 HB3 -0.07 0.02 0.12 -0.04 2.03 2.06 1xdiB1 MET 383 HG2 -0.12 0.02 -0.29 -0.04 2.63 2.20 1xdiB1 MET 383 HG3 -0.21 0.03 -0.22 -0.04 2.56 2.11 1xdiB1 MET 383 HE3 -0.12 0.02 -0.07 -0.04 2.10 1.89 1xdiB1 LEU 384 H 0.05 0.79 0.26 -0.55 8.37 8.92 1xdiB1 LEU 384 HA 0.03 0.24 0.90 -0.75 4.35 4.76 1xdiB1 LEU 384 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 1xdiB1 LEU 384 HB3 0.04 -0.04 0.19 -0.04 1.64 1.79 1xdiB1 LEU 384 HG 0.03 -0.04 -0.23 -0.04 1.64 1.37 1xdiB1 LEU 384 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1xdiB1 LEU 384 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1xdiB1 PRO 385 HA 0.14 0.10 0.78 -0.51 4.44 4.96 1xdiB1 PRO 385 HB2 0.03 -0.05 0.14 -0.04 2.28 2.37 1xdiB1 PRO 385 HB3 0.06 0.09 0.08 -0.04 2.02 2.21 1xdiB1 PRO 385 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1xdiB1 PRO 385 HG3 0.03 0.03 -0.07 -0.04 2.03 1.99 1xdiB1 PRO 385 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1xdiB1 PRO 385 HD3 0.02 0.38 0.19 -0.04 3.65 4.19 1xdiB1 LEU 386 H 0.09 0.64 0.40 -0.55 8.37 8.96 1xdiB1 LEU 386 HA 0.02 0.05 0.42 -0.75 4.35 4.08 1xdiB1 LEU 386 HB2 -0.01 0.15 -0.16 -0.04 1.64 1.58 1xdiB1 LEU 386 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 1xdiB1 LEU 386 HG 0.02 -0.01 -0.21 -0.04 1.64 1.40 1xdiB1 LEU 386 HD13 -0.06 -0.00 -0.15 -0.04 0.93 0.68 1xdiB1 LEU 386 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1xdiB1 ARG 387 H 0.01 0.13 -0.41 -0.55 8.46 7.63 1xdiB1 ARG 387 HA -0.02 0.13 0.28 -0.75 4.34 3.96 1xdiB1 ARG 387 HB2 -0.03 0.05 0.04 -0.04 1.90 1.91 1xdiB1 ARG 387 HB3 -0.05 0.10 0.05 -0.04 1.80 1.85 1xdiB1 ARG 387 HG2 0.00 -0.10 -0.03 -0.04 1.67 1.51 1xdiB1 ARG 387 HG3 -0.01 0.02 -0.09 -0.04 1.67 1.55 1xdiB1 ARG 387 HD2 -0.04 0.13 0.03 -0.04 3.22 3.30 1xdiB1 ARG 387 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1xdiB1 THR 388 H 0.01 0.24 -0.28 -0.55 8.28 7.71 1xdiB1 THR 388 HA 0.01 0.13 0.44 -0.75 4.39 4.22 1xdiB1 THR 388 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 1xdiB1 THR 388 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 1xdiB1 ASN 389 H 0.00 0.45 -0.51 -0.55 8.53 7.92 1xdiB1 ASN 389 HA 0.01 0.09 0.63 -0.75 4.76 4.74 1xdiB1 ASN 389 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 1xdiB1 ASN 389 HB3 -0.01 0.25 0.19 -0.04 2.79 3.18 1xdiB1 ASN 389 HD21 -0.03 0.37 0.19 -0.04 7.03 7.52 1xdiB1 ASN 389 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 1xdiB1 ALA 390 H -0.02 0.17 0.16 -0.55 8.40 8.16 1xdiB1 ALA 390 HA -0.03 0.17 0.31 -0.75 4.34 4.05 1xdiB1 ALA 390 HB3 -0.07 0.02 0.09 -0.04 1.41 1.42 1xdiB1 ARG 391 H -0.11 0.04 -0.26 -0.55 8.46 7.58 1xdiB1 ARG 391 HA -0.08 0.17 0.30 -0.75 4.34 3.98 1xdiB1 ARG 391 HB2 -0.12 0.13 -0.38 -0.04 1.90 1.48 1xdiB1 ARG 391 HB3 -0.08 -0.09 -0.31 -0.04 1.80 1.28 1xdiB1 ARG 391 HG2 -0.06 -0.20 -0.06 -0.04 1.67 1.30 1xdiB1 ARG 391 HG3 -0.06 0.01 -0.30 -0.04 1.67 1.28 1xdiB1 ARG 391 HD2 -0.05 0.01 -0.05 -0.04 3.22 3.09 1xdiB1 ARG 391 HD3 -0.06 0.03 0.05 -0.04 3.22 3.19 1xdiB1 ALA 392 H -0.05 0.07 -0.32 -0.55 8.40 7.55 1xdiB1 ALA 392 HA -0.04 -0.05 0.30 -0.75 4.34 3.80 1xdiB1 ALA 392 HB3 -0.03 0.06 0.02 -0.04 1.41 1.42 1xdiB1 LYS 393 H -0.03 0.44 -0.25 -0.55 8.42 8.03 1xdiB1 LYS 393 HA -0.02 0.04 0.38 -0.75 4.32 3.97 1xdiB1 LYS 393 HB2 -0.02 0.06 0.10 -0.04 1.87 1.97 1xdiB1 LYS 393 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1xdiB1 LYS 393 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 1xdiB1 LYS 393 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 1xdiB1 LYS 393 HD2 -0.00 -0.06 -0.03 -0.04 1.69 1.55 1xdiB1 LYS 393 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1xdiB1 LYS 393 HE2 -0.01 0.17 0.02 -0.04 2.99 3.13 1xdiB1 LYS 393 HE3 -0.00 -0.02 -0.29 -0.04 2.99 2.64 1xdiB1 MET 394 H -0.04 0.41 -0.19 -0.55 8.47 8.11 1xdiB1 MET 394 HA -0.02 0.07 0.42 -0.75 4.52 4.23 1xdiB1 MET 394 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 1xdiB1 MET 394 HB3 -0.03 -0.02 0.11 -0.04 2.03 2.04 1xdiB1 MET 394 HG2 -0.03 -0.02 0.03 -0.04 2.63 2.57 1xdiB1 MET 394 HG3 -0.04 0.18 0.09 -0.04 2.56 2.75 1xdiB1 MET 394 HE3 -0.07 -0.03 -0.08 -0.04 2.10 1.89 1xdiB1 SER 395 H -0.03 0.36 -0.40 -0.55 8.46 7.84 1xdiB1 SER 395 HA -0.02 0.15 0.70 -0.75 4.49 4.56 1xdiB1 SER 395 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.88 1xdiB1 SER 395 HB3 -0.03 -0.07 0.13 -0.04 3.93 3.92 1xdiB1 GLU 396 H -0.01 0.44 -0.50 -0.55 8.60 7.98 1xdiB1 GLU 396 HA -0.00 0.06 0.30 -0.75 4.29 3.90 1xdiB1 GLU 396 HB2 0.03 0.04 0.04 -0.04 2.09 2.15 1xdiB1 GLU 396 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 1xdiB1 GLU 396 HG2 0.03 0.10 0.01 -0.04 2.34 2.44 1xdiB1 GLU 396 HG3 0.02 0.02 -0.24 -0.04 2.34 2.09 1xdiB1 MET 397 H -0.03 0.40 -0.20 -0.55 8.47 8.10 1xdiB1 MET 397 HA -0.03 0.07 0.65 -0.75 4.52 4.46 1xdiB1 MET 397 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.07 1xdiB1 MET 397 HB3 -0.05 -0.18 -0.04 -0.04 2.03 1.72 1xdiB1 MET 397 HG2 -0.04 0.00 0.00 -0.04 2.63 2.55 1xdiB1 MET 397 HG3 -0.03 0.20 -0.14 -0.04 2.56 2.54 1xdiB1 MET 397 HE3 -0.04 0.02 -0.03 -0.04 2.10 2.01 1xdiB1 ARG 398 H -0.05 0.06 0.15 -0.55 8.46 8.07 1xdiB1 ARG 398 HA -0.16 0.30 1.09 -0.75 4.34 4.81 1xdiB1 ARG 398 HB2 -0.08 0.11 -0.10 -0.04 1.90 1.79 1xdiB1 ARG 398 HB3 -0.23 -0.00 -0.00 -0.04 1.80 1.53 1xdiB1 ARG 398 HG2 -0.09 0.04 -0.04 -0.04 1.67 1.53 1xdiB1 ARG 398 HG3 -0.39 -0.04 -0.01 -0.04 1.67 1.19 1xdiB1 ARG 398 HD2 -0.13 0.04 0.10 -0.04 3.22 3.19 1xdiB1 ARG 398 HD3 -0.07 0.05 -0.13 -0.04 3.22 3.03 1xdiB1 HIS 399 H -0.01 0.03 0.11 -0.55 8.41 8.00 1xdiB1 HIS 399 HA 0.04 0.30 1.00 -0.75 4.63 5.23 1xdiB1 HIS 399 HB2 -0.00 0.01 0.05 -0.04 3.26 3.29 1xdiB1 HIS 399 HB3 0.05 -0.02 0.16 -0.04 3.20 3.35 1xdiB1 HIS 399 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.86 1xdiB1 HIS 399 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 1xdiB1 GLY 400 H -0.02 0.01 -0.08 -0.55 8.43 7.80 1xdiB1 GLY 400 HA2 -0.21 0.09 0.60 -0.51 4.01 3.98 1xdiB1 GLY 400 HA3 -0.10 0.04 0.39 -0.51 4.01 3.82 1xdiB1 PHE 401 H -0.56 0.28 0.39 -0.55 8.34 7.89 1xdiB1 PHE 401 HA -0.01 -0.00 0.95 -0.75 4.62 4.80 1xdiB1 PHE 401 HB2 0.00 0.08 -0.11 -0.04 3.15 3.08 1xdiB1 PHE 401 HB3 0.01 0.07 -0.30 -0.04 3.06 2.81 1xdiB1 PHE 401 HD2 0.01 0.14 -0.47 -0.04 7.28 6.91 1xdiB1 PHE 401 HE2 0.01 0.01 -0.26 -0.04 7.38 7.11 1xdiB1 PHE 401 HZ 0.03 -0.19 -0.17 -0.04 7.32 6.95 1xdiB1 VAL 402 H 0.20 0.68 0.33 -0.55 8.24 8.90 1xdiB1 VAL 402 HA 0.09 0.19 1.13 -0.75 4.13 4.79 1xdiB1 VAL 402 HB 0.04 0.01 0.08 -0.04 2.12 2.21 1xdiB1 VAL 402 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 1xdiB1 VAL 402 HG23 -0.00 -0.04 -0.17 -0.04 0.95 0.70 1xdiB1 LYS 403 H 0.10 0.73 0.40 -0.55 8.42 9.10 1xdiB1 LYS 403 HA -0.01 0.42 1.22 -0.75 4.32 5.20 1xdiB1 LYS 403 HB2 0.07 -0.10 0.17 -0.04 1.87 1.97 1xdiB1 LYS 403 HB3 -0.31 0.00 -0.03 -0.04 1.79 1.41 1xdiB1 LYS 403 HG2 0.04 0.18 0.03 -0.04 1.46 1.67 1xdiB1 LYS 403 HG3 -0.15 -0.06 -0.07 -0.04 1.46 1.13 1xdiB1 LYS 403 HD2 0.18 -0.09 -0.07 -0.04 1.69 1.68 1xdiB1 LYS 403 HD3 0.40 0.04 -0.09 -0.04 1.68 1.99 1xdiB1 LYS 403 HE2 -0.07 0.10 -0.08 -0.04 2.99 2.90 1xdiB1 LYS 403 HE3 -0.32 -0.03 -0.08 -0.04 2.99 2.51 1xdiB1 ILE 404 H -0.09 0.51 0.34 -0.55 8.25 8.46 1xdiB1 ILE 404 HA -0.36 0.23 1.01 -0.75 4.18 4.30 1xdiB1 ILE 404 HB -0.04 -0.01 -0.05 -0.04 1.89 1.75 1xdiB1 ILE 404 HG12 -0.11 0.06 0.12 -0.04 1.49 1.52 1xdiB1 ILE 404 HG13 -0.09 -0.05 -0.51 -0.04 1.21 0.52 1xdiB1 ILE 404 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.68 1xdiB1 ILE 404 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.70 1xdiB1 PHE 405 H -0.15 0.53 0.21 -0.55 8.34 8.37 1xdiB1 PHE 405 HA 0.00 0.33 1.08 -0.75 4.62 5.28 1xdiB1 PHE 405 HB2 0.00 -0.10 0.03 -0.04 3.15 3.04 1xdiB1 PHE 405 HB3 0.00 0.09 -0.08 -0.04 3.06 3.03 1xdiB1 PHE 405 HD2 0.00 0.17 -0.22 -0.04 7.28 7.19 1xdiB1 PHE 405 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 1xdiB1 PHE 405 HZ 0.02 -0.13 -0.15 -0.04 7.32 7.02 1xdiB1 CYS 406 H 0.12 0.44 0.21 -0.55 8.50 8.73 1xdiB1 CYS 406 HA 0.07 0.23 1.17 -0.75 4.58 5.30 1xdiB1 CYS 406 HB2 0.03 -0.05 -0.53 -0.04 2.97 2.39 1xdiB1 CYS 406 HB3 0.04 -0.06 -0.27 -0.04 2.97 2.64 1xdiB1 ARG 407 H 0.03 0.58 0.18 -0.55 8.46 8.70 1xdiB1 ARG 407 HA 0.02 0.22 0.47 -0.75 4.34 4.29 1xdiB1 ARG 407 HB2 0.02 0.18 0.21 -0.04 1.90 2.27 1xdiB1 ARG 407 HB3 0.01 -0.33 0.07 -0.04 1.80 1.51 1xdiB1 ARG 407 HG2 0.01 -0.01 0.08 -0.04 1.67 1.70 1xdiB1 ARG 407 HG3 0.01 -0.05 0.13 -0.04 1.67 1.72 1xdiB1 ARG 407 HD2 0.01 0.02 0.07 -0.04 3.22 3.28 1xdiB1 ARG 407 HD3 0.02 0.07 0.06 -0.04 3.22 3.33 1xdiB1 ARG 408 H 0.01 0.18 0.03 -0.55 8.46 8.12 1xdiB1 ARG 408 HA 0.01 0.18 0.32 -0.75 4.34 4.10 1xdiB1 ARG 408 HB2 0.00 -0.04 -0.00 -0.04 1.90 1.81 1xdiB1 ARG 408 HB3 0.00 0.08 -0.05 -0.04 1.80 1.80 1xdiB1 ARG 408 HG2 0.00 -0.04 -0.15 -0.04 1.67 1.44 1xdiB1 ARG 408 HG3 -0.00 -0.06 -0.05 -0.04 1.67 1.52 1xdiB1 ARG 408 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1xdiB1 ARG 408 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.20 1xdiB1 SER 409 H 0.01 -0.02 -0.05 -0.55 8.46 7.84 1xdiB1 SER 409 HA 0.00 0.24 0.72 -0.75 4.49 4.70 1xdiB1 SER 409 HB2 0.00 0.06 -0.05 -0.04 3.95 3.93 1xdiB1 SER 409 HB3 0.00 0.06 0.05 -0.04 3.93 4.00 1xdiB1 THR 410 H 0.01 -0.07 -0.08 -0.55 8.28 7.59 1xdiB1 THR 410 HA 0.01 0.36 0.96 -0.75 4.39 4.97 1xdiB1 THR 410 HB 0.01 0.07 0.08 -0.04 4.32 4.44 1xdiB1 THR 410 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 1xdiB1 GLY 411 H 0.01 0.29 -0.18 -0.55 8.43 8.01 1xdiB1 GLY 411 HA2 0.02 0.18 0.24 -0.51 4.01 3.94 1xdiB1 GLY 411 HA3 0.01 0.06 0.60 -0.51 4.01 4.18 1xdiB1 VAL 412 H 0.01 -0.05 -0.31 -0.55 8.24 7.35 1xdiB1 VAL 412 HA 0.01 0.15 0.23 -0.75 4.13 3.77 1xdiB1 VAL 412 HB 0.02 -0.14 0.08 -0.04 2.12 2.03 1xdiB1 VAL 412 HG13 0.01 0.08 -0.19 -0.04 0.97 0.83 1xdiB1 VAL 412 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.83 1xdiB1 VAL 413 H 0.01 0.64 0.28 -0.55 8.24 8.63 1xdiB1 VAL 413 HA 0.03 -0.01 0.42 -0.75 4.13 3.81 1xdiB1 VAL 413 HB 0.01 0.06 0.01 -0.04 2.12 2.16 1xdiB1 VAL 413 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1xdiB1 VAL 413 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.83 1xdiB1 ILE 414 H 0.07 0.81 0.55 -0.55 8.25 9.13 1xdiB1 ILE 414 HA 0.04 0.22 1.00 -0.75 4.18 4.69 1xdiB1 ILE 414 HB 0.05 -0.07 0.21 -0.04 1.89 2.04 1xdiB1 ILE 414 HG12 0.11 0.21 -0.15 -0.04 1.49 1.63 1xdiB1 ILE 414 HG13 0.15 -0.07 -0.14 -0.04 1.21 1.10 1xdiB1 ILE 414 HG23 0.04 0.04 -0.10 -0.04 0.93 0.87 1xdiB1 ILE 414 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 1xdiB1 GLY 415 H 0.04 0.24 0.33 -0.55 8.43 8.49 1xdiB1 GLY 415 HA2 0.03 0.33 0.53 -0.51 4.01 4.39 1xdiB1 GLY 415 HA3 0.18 0.05 0.58 -0.51 4.01 4.31 1xdiB1 GLY 416 H -0.12 0.48 0.34 -0.55 8.43 8.59 1xdiB1 GLY 416 HA2 -0.63 0.08 0.37 -0.51 4.01 3.33 1xdiB1 GLY 416 HA3 -0.21 0.06 0.51 -0.51 4.01 3.85 1xdiB1 VAL 417 H -0.14 0.47 0.41 -0.55 8.24 8.42 1xdiB1 VAL 417 HA 0.02 0.29 1.08 -0.75 4.13 4.76 1xdiB1 VAL 417 HB 0.22 -0.06 0.04 -0.04 2.12 2.28 1xdiB1 VAL 417 HG13 0.20 -0.02 -0.13 -0.04 0.97 0.98 1xdiB1 VAL 417 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 1xdiB1 VAL 418 H -0.06 0.72 0.41 -0.55 8.24 8.76 1xdiB1 VAL 418 HA -0.13 0.27 0.99 -0.75 4.13 4.51 1xdiB1 VAL 418 HB -0.10 -0.05 0.04 -0.04 2.12 1.96 1xdiB1 VAL 418 HG13 -0.11 -0.02 -0.15 -0.04 0.97 0.65 1xdiB1 VAL 418 HG23 -0.05 0.01 -0.27 -0.04 0.95 0.59 1xdiB1 VAL 419 H -0.43 0.54 0.19 -0.55 8.24 7.99 1xdiB1 VAL 419 HA -0.30 0.42 1.05 -0.75 4.13 4.54 1xdiB1 VAL 419 HB -1.04 -0.18 0.33 -0.04 2.12 1.19 1xdiB1 VAL 419 HG13 -0.27 0.04 -0.11 -0.04 0.97 0.59 1xdiB1 VAL 419 HG23 -0.68 -0.01 -0.14 -0.04 0.95 0.08 1xdiB1 ALA 420 H -0.17 0.38 0.18 -0.55 8.40 8.24 1xdiB1 ALA 420 HA -0.12 0.17 0.41 -0.75 4.34 4.05 1xdiB1 ALA 420 HB3 -0.10 0.03 -0.01 -0.04 1.41 1.29 1xdiB1 PRO 421 HA -0.05 0.10 0.64 -0.51 4.44 4.61 1xdiB1 PRO 421 HB2 -0.04 0.01 0.05 -0.04 2.28 2.25 1xdiB1 PRO 421 HB3 -0.03 0.15 0.12 -0.04 2.02 2.21 1xdiB1 PRO 421 HG2 -0.04 0.19 0.07 -0.04 2.03 2.21 1xdiB1 PRO 421 HG3 -0.05 0.09 0.06 -0.04 2.03 2.10 1xdiB1 PRO 421 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 1xdiB1 PRO 421 HD3 -0.07 0.12 0.18 -0.04 3.65 3.84 1xdiB1 ILE 422 H -0.05 0.09 -0.28 -0.55 8.25 7.46 1xdiB1 ILE 422 HA -0.01 0.35 0.96 -0.75 4.18 4.73 1xdiB1 ILE 422 HB -0.01 -0.09 0.16 -0.04 1.89 1.91 1xdiB1 ILE 422 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.41 1xdiB1 ILE 422 HG13 -0.04 -0.09 -0.12 -0.04 1.21 0.92 1xdiB1 ILE 422 HG23 -0.01 0.05 -0.12 -0.04 0.93 0.80 1xdiB1 ILE 422 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.80 1xdiB1 ALA 423 H -0.08 0.44 -0.34 -0.55 8.40 7.87 1xdiB1 ALA 423 HA -0.09 0.01 0.22 -0.75 4.34 3.73 1xdiB1 ALA 423 HB3 -0.15 -0.04 -0.16 -0.04 1.41 1.03 1xdiB1 SER 424 H -0.08 0.13 -0.50 -0.55 8.46 7.46 1xdiB1 SER 424 HA -0.11 0.03 0.09 -0.75 4.49 3.74 1xdiB1 SER 424 HB2 0.08 0.02 -0.03 -0.04 3.95 3.99 1xdiB1 SER 424 HB3 -0.17 -0.01 -0.05 -0.04 3.93 3.65 1xdiB1 GLU 425 H -0.01 0.38 -0.37 -0.55 8.60 8.05 1xdiB1 GLU 425 HA 0.00 0.14 0.68 -0.75 4.29 4.35 1xdiB1 GLU 425 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1xdiB1 GLU 425 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 1xdiB1 GLU 425 HG2 0.02 -0.10 -0.02 -0.04 2.34 2.19 1xdiB1 GLU 425 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1xdiB1 LEU 426 H -0.03 0.40 0.03 -0.55 8.37 8.22 1xdiB1 LEU 426 HA -0.03 0.04 0.29 -0.75 4.35 3.90 1xdiB1 LEU 426 HB2 -0.05 -0.00 -0.05 -0.04 1.64 1.49 1xdiB1 LEU 426 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.52 1xdiB1 LEU 426 HG -0.04 0.07 -0.07 -0.04 1.64 1.57 1xdiB1 LEU 426 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1xdiB1 LEU 426 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1xdiB1 ILE 427 H -0.04 0.34 -0.66 -0.55 8.25 7.34 1xdiB1 ILE 427 HA -0.04 0.04 0.30 -0.75 4.18 3.73 1xdiB1 ILE 427 HB -0.06 0.04 -0.15 -0.04 1.89 1.69 1xdiB1 ILE 427 HG12 -0.03 -0.01 -0.34 -0.04 1.49 1.06 1xdiB1 ILE 427 HG13 -0.03 -0.06 -0.19 -0.04 1.21 0.90 1xdiB1 ILE 427 HG23 -0.04 0.04 -0.24 -0.04 0.93 0.65 1xdiB1 ILE 427 HD13 -0.04 0.02 -0.33 -0.04 0.88 0.48 1xdiB1 LEU 428 H -0.02 0.44 -0.22 -0.55 8.37 8.03 1xdiB1 LEU 428 HA -0.01 -0.02 0.19 -0.75 4.35 3.75 1xdiB1 LEU 428 HB2 -0.00 0.02 0.12 -0.04 1.64 1.73 1xdiB1 LEU 428 HB3 -0.01 0.09 0.09 -0.04 1.64 1.77 1xdiB1 LEU 428 HG -0.00 0.01 -0.25 -0.04 1.64 1.35 1xdiB1 LEU 428 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1xdiB1 LEU 428 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 1xdiB1 PRO 429 HA -0.01 0.05 0.32 -0.51 4.44 4.29 1xdiB1 PRO 429 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 1xdiB1 PRO 429 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 1xdiB1 PRO 429 HG2 -0.01 -0.00 0.00 -0.04 2.03 1.98 1xdiB1 PRO 429 HG3 -0.01 0.03 0.01 -0.04 2.03 2.01 1xdiB1 PRO 429 HD2 -0.02 0.37 -0.46 -0.04 3.68 3.54 1xdiB1 PRO 429 HD3 -0.01 0.12 0.03 -0.04 3.65 3.76 1xdiB1 ILE 430 H -0.02 0.31 -0.27 -0.55 8.25 7.72 1xdiB1 ILE 430 HA -0.02 0.04 0.44 -0.75 4.18 3.88 1xdiB1 ILE 430 HB -0.04 0.11 0.02 -0.04 1.89 1.94 1xdiB1 ILE 430 HG12 -0.05 0.01 -0.03 -0.04 1.49 1.38 1xdiB1 ILE 430 HG13 -0.03 -0.05 -0.05 -0.04 1.21 1.05 1xdiB1 ILE 430 HG23 -0.06 -0.02 -0.22 -0.04 0.93 0.59 1xdiB1 ILE 430 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.69 1xdiB1 ALA 431 H -0.02 0.56 -0.17 -0.55 8.40 8.23 1xdiB1 ALA 431 HA -0.01 -0.02 0.22 -0.75 4.34 3.78 1xdiB1 ALA 431 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1xdiB1 VAL 432 H -0.01 0.50 -0.12 -0.55 8.24 8.07 1xdiB1 VAL 432 HA 0.00 0.03 0.31 -0.75 4.13 3.71 1xdiB1 VAL 432 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 1xdiB1 VAL 432 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.95 1xdiB1 VAL 432 HG23 -0.00 0.01 -0.19 -0.04 0.95 0.73 1xdiB1 ALA 433 H -0.01 0.33 -0.41 -0.55 8.40 7.77 1xdiB1 ALA 433 HA -0.00 -0.03 0.37 -0.75 4.34 3.92 1xdiB1 ALA 433 HB3 -0.00 0.05 0.08 -0.04 1.41 1.49 1xdiB1 VAL 434 H -0.00 0.54 -0.11 -0.55 8.24 8.12 1xdiB1 VAL 434 HA 0.01 0.27 0.45 -0.75 4.13 4.11 1xdiB1 VAL 434 HB 0.00 0.05 0.07 -0.04 2.12 2.20 1xdiB1 VAL 434 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1xdiB1 VAL 434 HG23 0.01 0.00 -0.33 -0.04 0.95 0.59 1xdiB1 GLN 435 H 0.00 0.66 -0.08 -0.55 8.47 8.50 1xdiB1 GLN 435 HA 0.01 -0.00 0.40 -0.75 4.36 4.01 1xdiB1 GLN 435 HB2 0.00 -0.04 0.08 -0.04 2.15 2.15 1xdiB1 GLN 435 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 1xdiB1 GLN 435 HG2 0.00 -0.07 -0.05 -0.04 2.40 2.24 1xdiB1 GLN 435 HG3 0.00 0.04 -0.22 -0.04 2.39 2.18 1xdiB1 GLN 435 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 1xdiB1 GLN 435 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1xdiB1 ASN 436 H 0.00 0.37 -0.37 -0.55 8.53 8.00 1xdiB1 ASN 436 HA 0.00 0.15 0.82 -0.75 4.76 4.99 1xdiB1 ASN 436 HB2 0.00 0.06 0.06 -0.04 2.88 2.96 1xdiB1 ASN 436 HB3 -0.00 -0.06 0.14 -0.04 2.79 2.83 1xdiB1 ASN 436 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.80 1xdiB1 ASN 436 HD22 0.00 0.60 0.10 -0.04 7.74 8.40 1xdiB1 ARG 437 H 0.01 0.33 -0.17 -0.55 8.46 8.08 1xdiB1 ARG 437 HA 0.01 0.12 0.36 -0.75 4.34 4.07 1xdiB1 ARG 437 HB2 0.00 0.03 -0.18 -0.04 1.90 1.71 1xdiB1 ARG 437 HB3 0.01 -0.10 0.20 -0.04 1.80 1.86 1xdiB1 ARG 437 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 1xdiB1 ARG 437 HG3 0.01 0.09 0.01 -0.04 1.67 1.74 1xdiB1 ARG 437 HD2 0.01 -0.07 0.01 -0.04 3.22 3.12 1xdiB1 ARG 437 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1xdiB1 ILE 438 H 0.00 0.42 -0.07 -0.55 8.25 8.06 1xdiB1 ILE 438 HA 0.00 0.09 0.59 -0.75 4.18 4.10 1xdiB1 ILE 438 HB 0.00 -0.10 0.08 -0.04 1.89 1.83 1xdiB1 ILE 438 HG12 0.00 0.04 -0.07 -0.04 1.49 1.42 1xdiB1 ILE 438 HG13 0.00 0.07 -0.15 -0.04 1.21 1.09 1xdiB1 ILE 438 HG23 0.00 0.02 -0.10 -0.04 0.93 0.81 1xdiB1 ILE 438 HD13 -0.00 -0.04 -0.22 -0.04 0.88 0.58 1xdiB1 THR 439 H 0.00 0.10 0.18 -0.55 8.28 8.02 1xdiB1 THR 439 HA 0.01 0.22 0.48 -0.75 4.39 4.35 1xdiB1 THR 439 HB 0.01 0.13 0.08 -0.04 4.32 4.49 1xdiB1 THR 439 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 1xdiB1 VAL 440 H 0.01 0.72 0.29 -0.55 8.24 8.71 1xdiB1 VAL 440 HA 0.00 0.03 0.40 -0.75 4.13 3.81 1xdiB1 VAL 440 HB 0.01 0.07 0.03 -0.04 2.12 2.19 1xdiB1 VAL 440 HG13 0.01 0.04 -0.03 -0.04 0.97 0.95 1xdiB1 VAL 440 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 1xdiB1 ASN 441 H 0.01 0.07 -0.25 -0.55 8.53 7.82 1xdiB1 ASN 441 HA 0.00 0.15 0.33 -0.75 4.76 4.49 1xdiB1 ASN 441 HB2 0.00 -0.06 0.05 -0.04 2.88 2.83 1xdiB1 ASN 441 HB3 0.00 0.07 -0.04 -0.04 2.79 2.78 1xdiB1 ASN 441 HD21 0.01 -0.07 0.04 -0.04 7.03 6.96 1xdiB1 ASN 441 HD22 0.01 -0.10 0.08 -0.04 7.74 7.68 1xdiB1 GLU 442 H 0.00 0.04 -0.23 -0.55 8.60 7.87 1xdiB1 GLU 442 HA 0.00 0.08 0.32 -0.75 4.29 3.93 1xdiB1 GLU 442 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 1xdiB1 GLU 442 HB3 0.00 0.04 -0.09 -0.04 1.99 1.90 1xdiB1 GLU 442 HG2 0.00 0.05 0.02 -0.04 2.34 2.37 1xdiB1 GLU 442 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 1xdiB1 LEU 443 H 0.00 0.50 -0.26 -0.55 8.37 8.06 1xdiB1 LEU 443 HA 0.00 0.02 0.44 -0.75 4.35 4.06 1xdiB1 LEU 443 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 1xdiB1 LEU 443 HB3 0.00 0.08 0.05 -0.04 1.64 1.72 1xdiB1 LEU 443 HG -0.00 -0.04 -0.11 -0.04 1.64 1.45 1xdiB1 LEU 443 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1xdiB1 LEU 443 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1xdiB1 ALA 444 H 0.00 0.69 -0.20 -0.55 8.40 8.35 1xdiB1 ALA 444 HA 0.01 0.03 0.28 -0.75 4.34 3.91 1xdiB1 ALA 444 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 1xdiB1 GLN 445 H 0.00 0.15 -1.11 -0.55 8.47 6.96 1xdiB1 GLN 445 HA 0.00 0.09 0.64 -0.75 4.36 4.35 1xdiB1 GLN 445 HB2 0.00 0.24 0.06 -0.04 2.15 2.41 1xdiB1 GLN 445 HB3 0.00 -0.11 -0.03 -0.04 2.02 1.85 1xdiB1 GLN 445 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 1xdiB1 GLN 445 HG3 0.00 0.23 -0.05 -0.04 2.39 2.53 1xdiB1 GLN 445 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.83 1xdiB1 GLN 445 HE22 0.00 -0.04 -0.16 -0.04 7.69 7.44 1xdiB1 THR 446 H 0.00 0.44 -0.06 -0.55 8.28 8.11 1xdiB1 THR 446 HA 0.00 -0.02 0.54 -0.75 4.39 4.16 1xdiB1 THR 446 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 1xdiB1 THR 446 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 1xdiB1 LEU 447 H 0.01 0.13 0.12 -0.55 8.37 8.08 1xdiB1 LEU 447 HA 0.01 0.14 0.51 -0.75 4.35 4.26 1xdiB1 LEU 447 HB2 0.01 -0.06 0.20 -0.04 1.64 1.75 1xdiB1 LEU 447 HB3 0.01 0.00 0.06 -0.04 1.64 1.68 1xdiB1 LEU 447 HG 0.00 0.15 0.01 -0.04 1.64 1.76 1xdiB1 LEU 447 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1xdiB1 LEU 447 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.84 1xdiB1 ALA 448 H 0.02 0.36 0.09 -0.55 8.40 8.32 1xdiB1 ALA 448 HA 0.01 0.03 0.40 -0.75 4.34 4.04 1xdiB1 ALA 448 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1xdiB1 VAL 449 H 0.02 0.04 0.07 -0.55 8.24 7.82 1xdiB1 VAL 449 HA 0.04 0.13 0.38 -0.75 4.13 3.92 1xdiB1 VAL 449 HB -0.00 -0.16 -0.03 -0.04 2.12 1.89 1xdiB1 VAL 449 HG13 0.00 0.02 -0.32 -0.04 0.97 0.63 1xdiB1 VAL 449 HG23 0.01 0.01 0.02 -0.04 0.95 0.95 1xdiB1 TYR 450 H 0.14 0.26 0.15 -0.55 8.29 8.28 1xdiB1 TYR 450 HA -0.01 -0.06 0.81 -0.75 4.56 4.56 1xdiB1 TYR 450 HB2 -0.00 0.06 0.00 -0.04 3.06 3.08 1xdiB1 TYR 450 HB3 -0.00 0.04 0.12 -0.04 2.98 3.10 1xdiB1 TYR 450 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.01 1xdiB1 TYR 450 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 1xdiB1 PRO 451 HA -0.98 -0.00 0.40 -0.51 4.44 3.35 1xdiB1 PRO 451 HB2 -0.31 -0.02 -0.04 -0.04 2.28 1.87 1xdiB1 PRO 451 HB3 -0.73 0.02 0.06 -0.04 2.02 1.34 1xdiB1 PRO 451 HG2 -0.15 0.06 0.10 -0.04 2.03 1.99 1xdiB1 PRO 451 HG3 -0.21 0.07 0.05 -0.04 2.03 1.89 1xdiB1 PRO 451 HD2 -0.13 0.03 0.13 -0.04 3.68 3.68 1xdiB1 PRO 451 HD3 -0.06 0.29 0.80 -0.04 3.65 4.64 1xdiB1 SER 452 H -0.17 0.26 0.24 -0.55 8.46 8.25 1xdiB1 SER 452 HA -0.09 0.21 0.72 -0.75 4.49 4.59 1xdiB1 SER 452 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 1xdiB1 SER 452 HB3 -0.05 0.26 -0.32 -0.04 3.93 3.78 1xdiB1 LEU 453 H -0.05 0.26 0.14 -0.55 8.37 8.18 1xdiB1 LEU 453 HA -0.04 0.12 0.50 -0.75 4.35 4.18 1xdiB1 LEU 453 HB2 -0.04 0.01 0.11 -0.04 1.64 1.68 1xdiB1 LEU 453 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.55 1xdiB1 LEU 453 HG -0.05 0.06 -0.07 -0.04 1.64 1.54 1xdiB1 LEU 453 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1xdiB1 LEU 453 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.75 1xdiB1 SER 454 H -0.03 0.12 -0.08 -0.55 8.46 7.93 1xdiB1 SER 454 HA -0.02 0.10 0.39 -0.75 4.49 4.21 1xdiB1 SER 454 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 1xdiB1 SER 454 HB3 -0.02 0.03 0.07 -0.04 3.93 3.97 1xdiB1 GLY 455 H -0.01 0.24 -0.58 -0.55 8.43 7.54 1xdiB1 GLY 455 HA2 0.02 0.12 0.45 -0.51 4.01 4.10 1xdiB1 GLY 455 HA3 0.04 0.15 0.22 -0.51 4.01 3.91 1xdiB1 SER 456 H 0.00 0.36 -0.44 -0.55 8.46 7.83 1xdiB1 SER 456 HA 0.02 0.14 0.58 -0.75 4.49 4.48 1xdiB1 SER 456 HB2 -0.00 0.30 0.17 -0.04 3.95 4.38 1xdiB1 SER 456 HB3 0.01 -0.03 -0.03 -0.04 3.93 3.84 1xdiB1 ILE 457 H -0.00 0.21 -0.33 -0.55 8.25 7.58 1xdiB1 ILE 457 HA -0.01 0.06 0.39 -0.75 4.18 3.87 1xdiB1 ILE 457 HB -0.01 0.29 0.20 -0.04 1.89 2.33 1xdiB1 ILE 457 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.43 1xdiB1 ILE 457 HG13 -0.02 -0.08 -0.04 -0.04 1.21 1.04 1xdiB1 ILE 457 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.71 1xdiB1 ILE 457 HD13 -0.02 -0.04 0.05 -0.04 0.88 0.82 1xdiB1 THR 458 H 0.01 0.28 -0.13 -0.55 8.28 7.88 1xdiB1 THR 458 HA 0.00 0.07 0.26 -0.75 4.39 3.97 1xdiB1 THR 458 HB 0.02 -0.10 0.16 -0.04 4.32 4.35 1xdiB1 THR 458 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 1xdiB1 GLU 459 H 0.02 0.35 -0.33 -0.55 8.60 8.09 1xdiB1 GLU 459 HA 0.01 0.10 0.50 -0.75 4.29 4.15 1xdiB1 GLU 459 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 1xdiB1 GLU 459 HB3 0.02 -0.00 -0.10 -0.04 1.99 1.87 1xdiB1 GLU 459 HG2 0.02 0.03 0.00 -0.04 2.34 2.34 1xdiB1 GLU 459 HG3 0.03 -0.01 0.00 -0.04 2.34 2.31 1xdiB1 ALA 460 H 0.01 0.39 -0.39 -0.55 8.40 7.87 1xdiB1 ALA 460 HA 0.01 0.00 0.27 -0.75 4.34 3.87 1xdiB1 ALA 460 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1xdiB1 ALA 461 H 0.00 0.46 -0.30 -0.55 8.40 8.01 1xdiB1 ALA 461 HA 0.01 -0.02 0.32 -0.75 4.34 3.89 1xdiB1 ALA 461 HB3 0.00 0.03 0.03 -0.04 1.41 1.42 1xdiB1 ARG 462 H 0.01 0.46 -0.11 -0.55 8.46 8.27 1xdiB1 ARG 462 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1xdiB1 ARG 462 HB2 0.01 0.12 0.18 -0.04 1.90 2.16 1xdiB1 ARG 462 HB3 0.01 0.02 0.17 -0.04 1.80 1.96 1xdiB1 ARG 462 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.51 1xdiB1 ARG 462 HG3 0.00 -0.03 0.08 -0.04 1.67 1.68 1xdiB1 ARG 462 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1xdiB1 ARG 462 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1xdiB1 ARG 463 H 0.01 0.63 -0.37 -0.55 8.46 8.18 1xdiB1 ARG 463 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1xdiB1 ARG 463 HB2 0.01 0.17 0.08 -0.04 1.90 2.12 1xdiB1 ARG 463 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1xdiB1 ARG 463 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1xdiB1 ARG 463 HG3 0.01 0.08 0.01 -0.04 1.67 1.73 1xdiB1 ARG 463 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1xdiB1 ARG 463 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1xdiB1 LEU 464 H 0.01 0.37 -0.33 -0.55 8.37 7.88 1xdiB1 LEU 464 HA 0.02 0.09 0.59 -0.75 4.35 4.29 1xdiB1 LEU 464 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 1xdiB1 LEU 464 HB3 0.03 -0.11 0.05 -0.04 1.64 1.56 1xdiB1 LEU 464 HG 0.02 0.23 -0.07 -0.04 1.64 1.78 1xdiB1 LEU 464 HD13 0.04 -0.03 -0.22 -0.04 0.93 0.68 1xdiB1 LEU 464 HD23 0.04 -0.03 -0.27 -0.04 0.89 0.59 1xdiB1 MET 465 H 0.01 0.44 -0.31 -0.55 8.47 8.06 1xdiB1 MET 465 HA 0.01 -0.14 0.33 -0.75 4.52 3.96 1xdiB1 MET 465 HB2 0.01 0.21 0.12 -0.04 2.15 2.45 1xdiB1 MET 465 HB3 0.01 -0.09 -0.06 -0.04 2.03 1.85 1xdiB1 MET 465 HG2 0.01 -0.21 -0.07 -0.04 2.63 2.32 1xdiB1 MET 465 HG3 0.01 0.14 -0.08 -0.04 2.56 2.59 1xdiB1 MET 465 HE3 0.00 -0.05 -0.00 -0.04 2.10 2.01 1xdiB1 ALA 466 H 0.01 -0.02 0.06 -0.55 8.40 7.90 1xdiB1 ALA 466 HA 0.01 0.09 0.26 -0.75 4.34 3.94 1xdiB1 ALA 466 HB3 0.01 0.07 -0.09 -0.04 1.41 1.36