============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 3 1.000 -48.594 1.276 -17.072 -99.200 -91.000 PHE 8 1.000 -46.092 0.127 -21.439 -99.200 -91.000 PHE 10 1.000 -43.593 -5.618 -22.114 -99.200 -91.000 HIS 15 0.900 -26.851 -9.083 -20.576 -99.200 -91.000 TYR 19 0.840 -37.987 -7.554 -19.695 -99.200 -91.000 HIS 31 0.900 -52.506 -1.441 -12.815 -99.200 -91.000 PHE 44 1.000 -45.273 4.277 -38.172 -99.200 -91.000 PHE 48 1.000 -41.806 -4.143 -46.926 -99.200 -91.000 HIS 57 0.900 -42.693 9.798 -46.450 -99.200 -91.000 TRP 67 1.040 -53.756 2.671 -28.494 -99.200 -91.000 TRP6 67 1.020 -53.273 1.646 -30.567 -99.200 -91.000 PHE 71 1.000 -44.029 4.807 -22.472 -99.200 -91.000 PHE 77 1.000 -26.193 -0.873 -25.730 -99.200 -91.000 TYR 83 0.840 -33.272 -0.776 -27.987 -99.200 -91.000 PHE 89 1.000 -41.678 2.574 -36.442 -99.200 -91.000 HIS 95 0.900 -34.181 -1.438 -15.983 -99.200 -91.000 PHE 98 1.000 -42.346 4.455 -17.909 -99.200 -91.000 PHE 111 1.000 -40.014 9.291 -22.217 -99.200 -91.000 TYR 114 0.840 -37.453 4.898 -14.338 -99.200 -91.000 TYR 120 0.840 -19.597 0.343 -29.165 -99.200 -91.000 HIS 122 0.900 -17.137 -1.301 -36.052 -99.200 -91.000 PHE 135 1.000 -44.593 9.284 -25.926 -99.200 -91.000 TYR 142 0.840 -53.236 9.543 -38.222 -99.200 -91.000 PHE 153 1.000 -39.742 14.587 -44.959 -99.200 -91.000 PHE 159 1.000 -31.774 -2.795 -49.628 -99.200 -91.000 HIS 171 0.900 -30.798 -4.516 -43.372 -99.200 -91.000 TYR 173 0.840 -41.361 -1.255 -41.164 -99.200 -91.000 HIS 174 0.900 -34.959 -1.674 -39.398 -99.200 -91.000 HIS 190 0.900 -26.703 5.045 -67.336 -99.200 -91.000 TRP 211 1.040 -25.115 5.355 -44.225 -99.200 -91.000 TRP6 211 1.020 -27.355 5.925 -44.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vxbB1 LEU 18 HA 0.03 -0.12 0.22 -0.75 4.35 3.73 2vxbB1 LEU 18 HB2 0.04 -0.05 0.00 -0.04 1.64 1.59 2vxbB1 LEU 18 HB3 0.07 0.12 -0.19 -0.04 1.64 1.60 2vxbB1 LEU 18 HG 0.00 -0.09 -0.31 -0.04 1.64 1.20 2vxbB1 LEU 18 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 2vxbB1 LEU 18 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 2vxbB1 ILE 19 H 0.02 0.06 0.08 -0.55 8.25 7.86 2vxbB1 ILE 19 HA -0.11 0.07 0.18 -0.75 4.18 3.56 2vxbB1 ILE 19 HB -0.95 -0.04 -0.01 -0.04 1.89 0.85 2vxbB1 ILE 19 HG12 -0.14 0.07 -0.06 -0.04 1.49 1.32 2vxbB1 ILE 19 HG13 0.03 -0.03 0.11 -0.04 1.21 1.28 2vxbB1 ILE 19 HG23 -0.47 -0.02 -0.34 -0.04 0.93 0.06 2vxbB1 ILE 19 HD13 -0.46 0.02 -0.05 -0.04 0.88 0.34 2vxbB1 PHE 20 H 0.01 0.39 -0.20 -0.55 8.34 7.98 2vxbB1 PHE 20 HA 0.15 0.14 0.32 -0.75 4.62 4.47 2vxbB1 PHE 20 HB2 0.15 0.03 -0.23 -0.04 3.15 3.06 2vxbB1 PHE 20 HB3 0.29 -0.07 0.00 -0.04 3.06 3.24 2vxbB1 PHE 20 HD2 0.11 0.08 -0.13 -0.04 7.28 7.31 2vxbB1 PHE 20 HE2 -0.21 -0.00 -0.14 -0.04 7.38 6.98 2vxbB1 PHE 20 HZ -0.32 0.01 -0.00 -0.04 7.32 6.97 2vxbB1 ASP 21 H 0.14 0.46 -0.56 -0.55 8.40 7.89 2vxbB1 ASP 21 HA 0.16 0.06 0.48 -0.75 4.63 4.58 2vxbB1 ASP 21 HB2 0.09 0.14 0.11 -0.04 2.71 3.00 2vxbB1 ASP 21 HB3 0.09 0.02 0.12 -0.04 2.70 2.89 2vxbB1 ASP 22 H 0.21 0.21 0.31 -0.55 8.40 8.57 2vxbB1 ASP 22 HA 0.37 0.05 0.44 -0.75 4.63 4.73 2vxbB1 ASP 22 HB2 0.11 0.23 0.23 -0.04 2.71 3.24 2vxbB1 ASP 22 HB3 0.14 -0.19 0.28 -0.04 2.70 2.89 2vxbB1 CYS 23 H 0.18 0.52 -0.07 -0.55 8.50 8.58 2vxbB1 CYS 23 HA -0.09 0.18 0.99 -0.75 4.58 4.92 2vxbB1 CYS 23 HB2 0.32 0.04 0.01 -0.04 2.97 3.29 2vxbB1 CYS 23 HB3 0.02 -0.04 -0.15 -0.04 2.97 2.76 2vxbB1 VAL 24 H -0.35 0.79 0.39 -0.55 8.24 8.52 2vxbB1 VAL 24 HA -0.33 0.24 1.02 -0.75 4.13 4.31 2vxbB1 VAL 24 HB -0.41 -0.04 0.17 -0.04 2.12 1.80 2vxbB1 VAL 24 HG13 -0.41 -0.02 -0.16 -0.04 0.97 0.34 2vxbB1 VAL 24 HG23 -1.17 0.01 -0.08 -0.04 0.95 -0.33 2vxbB1 PHE 25 H 0.03 0.65 0.36 -0.55 8.34 8.83 2vxbB1 PHE 25 HA -0.11 0.31 1.02 -0.75 4.62 5.08 2vxbB1 PHE 25 HB2 -0.02 0.00 -0.02 -0.04 3.15 3.08 2vxbB1 PHE 25 HB3 -0.39 -0.05 -0.12 -0.04 3.06 2.45 2vxbB1 PHE 25 HD2 -0.25 0.02 -0.24 -0.04 7.28 6.77 2vxbB1 PHE 25 HE2 -0.43 0.00 -0.19 -0.04 7.38 6.73 2vxbB1 PHE 25 HZ -0.69 0.02 -0.18 -0.04 7.32 6.44 2vxbB1 ALA 26 H -0.09 0.64 0.39 -0.55 8.40 8.79 2vxbB1 ALA 26 HA 0.14 0.18 0.64 -0.75 4.34 4.54 2vxbB1 ALA 26 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2vxbB1 PHE 27 H 0.28 0.30 0.08 -0.55 8.34 8.45 2vxbB1 PHE 27 HA 0.12 0.14 1.05 -0.75 4.62 5.18 2vxbB1 PHE 27 HB2 0.09 -0.00 0.05 -0.04 3.15 3.24 2vxbB1 PHE 27 HB3 0.21 0.04 -0.09 -0.04 3.06 3.18 2vxbB1 PHE 27 HD2 0.18 -0.01 -0.20 -0.04 7.28 7.21 2vxbB1 PHE 27 HE2 -0.02 0.01 -0.19 -0.04 7.38 7.14 2vxbB1 PHE 27 HZ -0.30 0.08 -0.29 -0.04 7.32 6.77 2vxbB1 SER 28 H 0.18 0.76 0.29 -0.55 8.46 9.15 2vxbB1 SER 28 HA 0.16 0.13 0.87 -0.75 4.49 4.90 2vxbB1 SER 28 HB2 0.15 -0.02 -0.16 -0.04 3.95 3.87 2vxbB1 SER 28 HB3 0.21 0.13 -0.04 -0.04 3.93 4.18 2vxbB1 GLY 29 H 0.11 0.04 0.11 -0.55 8.43 8.14 2vxbB1 GLY 29 HA2 0.05 0.13 0.16 -0.51 4.01 3.84 2vxbB1 GLY 29 HA3 0.12 -0.17 0.32 -0.51 4.01 3.77 2vxbB1 PRO 30 HA 0.22 -0.00 0.44 -0.51 4.44 4.59 2vxbB1 PRO 30 HB2 0.02 0.12 -0.11 -0.04 2.28 2.28 2vxbB1 PRO 30 HB3 0.16 -0.03 0.15 -0.04 2.02 2.27 2vxbB1 PRO 30 HG2 -0.21 -0.03 0.21 -0.04 2.03 1.96 2vxbB1 PRO 30 HG3 -0.51 0.04 0.11 -0.04 2.03 1.63 2vxbB1 PRO 30 HD2 -0.11 0.05 0.24 -0.04 3.68 3.82 2vxbB1 PRO 30 HD3 -0.27 0.16 0.35 -0.04 3.65 3.85 2vxbB1 VAL 31 H 0.01 0.06 0.16 -0.55 8.24 7.92 2vxbB1 VAL 31 HA -0.12 0.10 0.64 -0.75 4.13 4.00 2vxbB1 VAL 31 HB -0.30 -0.08 0.14 -0.04 2.12 1.83 2vxbB1 VAL 31 HG13 -0.54 0.03 -0.12 -0.04 0.97 0.30 2vxbB1 VAL 31 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.75 2vxbB1 HIS 32 H -0.04 0.02 0.04 -0.55 8.41 7.89 2vxbB1 HIS 32 HA -0.01 0.17 0.77 -0.75 4.63 4.81 2vxbB1 HIS 32 HB2 0.02 -0.03 0.05 -0.04 3.26 3.25 2vxbB1 HIS 32 HB3 -0.00 0.09 0.00 -0.04 3.20 3.25 2vxbB1 HIS 32 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 2vxbB1 HIS 32 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.65 2vxbB1 GLU 33 H 0.07 0.16 0.08 -0.55 8.60 8.36 2vxbB1 GLU 33 HA 0.01 -0.00 0.29 -0.75 4.29 3.83 2vxbB1 GLU 33 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 2vxbB1 GLU 33 HB3 0.01 0.04 -0.01 -0.04 1.99 1.98 2vxbB1 GLU 33 HG2 0.00 0.02 0.07 -0.04 2.34 2.39 2vxbB1 GLU 33 HG3 0.02 -0.01 0.11 -0.04 2.34 2.43 2vxbB1 ASP 34 H -0.03 0.10 0.19 -0.55 8.40 8.12 2vxbB1 ASP 34 HA -0.07 0.03 0.40 -0.75 4.63 4.24 2vxbB1 ASP 34 HB2 -0.00 0.17 -0.20 -0.04 2.71 2.63 2vxbB1 ASP 34 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 2vxbB1 ALA 35 H 0.07 0.27 -0.13 -0.55 8.40 8.06 2vxbB1 ALA 35 HA 0.09 0.14 0.52 -0.75 4.34 4.34 2vxbB1 ALA 35 HB3 0.18 -0.04 0.10 -0.04 1.41 1.61 2vxbB1 TYR 36 H 0.01 0.12 -0.12 -0.55 8.29 7.76 2vxbB1 TYR 36 HA 0.00 0.18 0.35 -0.75 4.56 4.34 2vxbB1 TYR 36 HB2 -0.02 -0.00 0.05 -0.04 3.06 3.05 2vxbB1 TYR 36 HB3 -0.04 0.11 -0.16 -0.04 2.98 2.85 2vxbB1 TYR 36 HD2 0.02 -0.03 -0.22 -0.04 7.15 6.88 2vxbB1 TYR 36 HE2 0.17 -0.01 -0.10 -0.04 6.85 6.87 2vxbB1 ASP 37 H 0.08 0.22 0.03 -0.55 8.40 8.18 2vxbB1 ASP 37 HA -0.17 0.15 0.82 -0.75 4.63 4.68 2vxbB1 ASP 37 HB2 -0.03 0.12 0.05 -0.04 2.71 2.81 2vxbB1 ASP 37 HB3 -0.02 0.00 0.17 -0.04 2.70 2.81 2vxbB1 ARG 38 H -0.38 0.30 0.13 -0.55 8.46 7.96 2vxbB1 ARG 38 HA -0.16 0.08 0.21 -0.75 4.34 3.72 2vxbB1 ARG 38 HB2 -0.42 0.11 0.08 -0.04 1.90 1.63 2vxbB1 ARG 38 HB3 -0.23 -0.06 0.16 -0.04 1.80 1.63 2vxbB1 ARG 38 HG2 -0.24 -0.01 -0.18 -0.04 1.67 1.20 2vxbB1 ARG 38 HG3 -0.29 -0.03 -0.07 -0.04 1.67 1.23 2vxbB1 ARG 38 HD2 0.11 0.06 -0.17 -0.04 3.22 3.19 2vxbB1 ARG 38 HD3 -0.08 0.02 -0.00 -0.04 3.22 3.11 2vxbB1 SER 39 H -0.17 0.13 -0.02 -0.55 8.46 7.85 2vxbB1 SER 39 HA -0.18 0.09 0.34 -0.75 4.49 3.98 2vxbB1 SER 39 HB2 -0.08 0.08 -0.06 -0.04 3.95 3.85 2vxbB1 SER 39 HB3 -0.10 0.07 0.08 -0.04 3.93 3.94 2vxbB1 ALA 40 H -0.10 0.04 -0.30 -0.55 8.40 7.50 2vxbB1 ALA 40 HA -0.05 0.08 0.41 -0.75 4.34 4.03 2vxbB1 ALA 40 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2vxbB1 LEU 41 H -0.09 0.49 -0.17 -0.55 8.37 8.04 2vxbB1 LEU 41 HA -0.04 0.04 0.40 -0.75 4.35 4.00 2vxbB1 LEU 41 HB2 -0.02 0.10 0.10 -0.04 1.64 1.78 2vxbB1 LEU 41 HB3 0.12 -0.02 -0.08 -0.04 1.64 1.62 2vxbB1 LEU 41 HG 0.08 0.03 0.00 -0.04 1.64 1.71 2vxbB1 LEU 41 HD13 0.25 -0.02 -0.09 -0.04 0.93 1.04 2vxbB1 LEU 41 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 2vxbB1 GLU 42 H -0.42 0.76 0.04 -0.55 8.60 8.44 2vxbB1 GLU 42 HA -0.29 0.02 0.41 -0.75 4.29 3.68 2vxbB1 GLU 42 HB2 -0.23 0.06 0.06 -0.04 2.09 1.93 2vxbB1 GLU 42 HB3 -0.21 -0.02 -0.01 -0.04 1.99 1.71 2vxbB1 GLU 42 HG2 -1.63 -0.05 -0.06 -0.04 2.34 0.55 2vxbB1 GLU 42 HG3 -0.59 0.27 -0.27 -0.04 2.34 1.71 2vxbB1 THR 43 H -0.11 0.55 -0.28 -0.55 8.28 7.89 2vxbB1 THR 43 HA -0.03 0.01 0.40 -0.75 4.39 4.02 2vxbB1 THR 43 HB -0.04 0.15 0.17 -0.04 4.32 4.56 2vxbB1 THR 43 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 2vxbB1 VAL 44 H -0.02 0.46 -0.08 -0.55 8.24 8.04 2vxbB1 VAL 44 HA 0.11 0.03 0.36 -0.75 4.13 3.88 2vxbB1 VAL 44 HB -0.00 0.05 0.09 -0.04 2.12 2.21 2vxbB1 VAL 44 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 2vxbB1 VAL 44 HG23 0.01 0.11 0.04 -0.04 0.95 1.07 2vxbB1 VAL 45 H -0.03 0.49 -0.30 -0.55 8.24 7.85 2vxbB1 VAL 45 HA 0.13 0.03 0.33 -0.75 4.13 3.87 2vxbB1 VAL 45 HB -0.08 0.10 0.06 -0.04 2.12 2.16 2vxbB1 VAL 45 HG13 -0.16 0.02 -0.34 -0.04 0.97 0.45 2vxbB1 VAL 45 HG23 -0.65 0.05 -0.08 -0.04 0.95 0.22 2vxbB1 GLN 46 H 0.03 0.52 -0.06 -0.55 8.47 8.41 2vxbB1 GLN 46 HA 0.08 0.35 0.56 -0.75 4.36 4.59 2vxbB1 GLN 46 HB2 0.02 0.06 0.20 -0.04 2.15 2.39 2vxbB1 GLN 46 HB3 0.03 -0.06 0.04 -0.04 2.02 2.00 2vxbB1 GLN 46 HG2 0.04 -0.04 0.10 -0.04 2.40 2.47 2vxbB1 GLN 46 HG3 0.04 0.00 0.06 -0.04 2.39 2.45 2vxbB1 GLN 46 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 2vxbB1 GLN 46 HE22 0.02 -0.04 0.04 -0.04 7.69 7.68 2vxbB1 ASP 47 H 0.07 0.64 -0.17 -0.55 8.40 8.40 2vxbB1 ASP 47 HA -0.01 -0.00 0.34 -0.75 4.63 4.21 2vxbB1 ASP 47 HB2 0.10 0.09 0.08 -0.04 2.71 2.93 2vxbB1 ASP 47 HB3 -0.08 -0.06 0.12 -0.04 2.70 2.64 2vxbB1 HIS 48 H 0.22 0.33 -0.92 -0.55 8.41 7.50 2vxbB1 HIS 48 HA 0.02 0.21 0.94 -0.75 4.63 5.05 2vxbB1 HIS 48 HB2 0.20 0.14 0.08 -0.04 3.26 3.64 2vxbB1 HIS 48 HB3 -0.11 -0.26 0.16 -0.04 3.20 2.95 2vxbB1 HIS 48 HD2 0.03 0.23 -0.07 -0.04 6.97 7.11 2vxbB1 HIS 48 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.65 2vxbB1 GLY 49 H 0.13 0.51 -0.05 -0.55 8.43 8.47 2vxbB1 GLY 49 HA2 0.11 -0.00 0.24 -0.51 4.01 3.85 2vxbB1 GLY 49 HA3 0.14 0.09 0.40 -0.51 4.01 4.12 2vxbB1 GLY 50 H 0.26 0.42 -0.07 -0.55 8.43 8.49 2vxbB1 GLY 50 HA2 0.23 0.31 0.82 -0.51 4.01 4.85 2vxbB1 GLY 50 HA3 0.26 -0.09 0.18 -0.51 4.01 3.85 2vxbB1 LEU 51 H 0.03 0.57 0.33 -0.55 8.37 8.75 2vxbB1 LEU 51 HA 0.05 0.10 0.82 -0.75 4.35 4.57 2vxbB1 LEU 51 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 2vxbB1 LEU 51 HB3 -0.28 0.09 0.15 -0.04 1.64 1.56 2vxbB1 LEU 51 HG -0.22 -0.08 -0.57 -0.04 1.64 0.72 2vxbB1 LEU 51 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.84 2vxbB1 LEU 51 HD23 -0.58 -0.00 -0.10 -0.04 0.89 0.16 2vxbB1 VAL 52 H 0.04 0.19 0.15 -0.55 8.24 8.07 2vxbB1 VAL 52 HA 0.13 0.28 1.03 -0.75 4.13 4.82 2vxbB1 VAL 52 HB 0.06 -0.03 0.12 -0.04 2.12 2.24 2vxbB1 VAL 52 HG13 0.18 -0.03 -0.25 -0.04 0.97 0.83 2vxbB1 VAL 52 HG23 0.14 0.02 -0.16 -0.04 0.95 0.92 2vxbB1 LEU 53 H 0.04 0.80 0.30 -0.55 8.37 8.97 2vxbB1 LEU 53 HA 0.02 0.11 0.96 -0.75 4.35 4.68 2vxbB1 LEU 53 HB2 -0.03 0.02 0.07 -0.04 1.64 1.66 2vxbB1 LEU 53 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 2vxbB1 LEU 53 HG -0.18 -0.03 -0.27 -0.04 1.64 1.13 2vxbB1 LEU 53 HD13 -0.23 0.01 -0.13 -0.04 0.93 0.54 2vxbB1 LEU 53 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.79 2vxbB1 ASP 54 H 0.04 0.25 0.17 -0.55 8.40 8.32 2vxbB1 ASP 54 HA 0.08 0.06 0.26 -0.75 4.63 4.28 2vxbB1 ASP 54 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2vxbB1 ASP 54 HB3 0.03 0.02 0.04 -0.04 2.70 2.75 2vxbB1 THR 55 H 0.05 0.07 -0.13 -0.55 8.28 7.71 2vxbB1 THR 55 HA 0.04 0.15 0.65 -0.75 4.39 4.49 2vxbB1 THR 55 HB 0.03 -0.01 0.01 -0.04 4.32 4.31 2vxbB1 THR 55 HG23 0.03 0.00 -0.01 -0.04 1.22 1.19 2vxbB1 GLY 56 H 0.06 0.17 -0.29 -0.55 8.43 7.83 2vxbB1 GLY 56 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 2vxbB1 GLY 56 HA3 0.08 0.13 0.91 -0.51 4.01 4.62 2vxbB1 LEU 57 H 0.16 0.17 0.07 -0.55 8.37 8.22 2vxbB1 LEU 57 HA 0.08 0.14 0.28 -0.75 4.35 4.10 2vxbB1 LEU 57 HB2 0.37 -0.03 -0.02 -0.04 1.64 1.92 2vxbB1 LEU 57 HB3 0.41 0.09 -0.09 -0.04 1.64 2.01 2vxbB1 LEU 57 HG 0.14 0.08 -0.10 -0.04 1.64 1.71 2vxbB1 LEU 57 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.65 2vxbB1 LEU 57 HD23 0.19 0.03 -0.17 -0.04 0.89 0.90 2vxbB1 ARG 58 H 0.17 0.03 -0.40 -0.55 8.46 7.72 2vxbB1 ARG 58 HA 0.37 0.11 0.22 -0.75 4.34 4.28 2vxbB1 ARG 58 HB2 0.06 -0.00 -0.08 -0.04 1.90 1.84 2vxbB1 ARG 58 HB3 0.07 0.04 -0.10 -0.04 1.80 1.77 2vxbB1 ARG 58 HG2 0.15 0.04 -0.06 -0.04 1.67 1.76 2vxbB1 ARG 58 HG3 0.02 -0.04 -0.06 -0.04 1.67 1.55 2vxbB1 ARG 58 HD2 -0.20 -0.01 -0.07 -0.04 3.22 2.90 2vxbB1 ARG 58 HD3 -0.63 0.04 -0.06 -0.04 3.22 2.53 2vxbB1 PRO 59 HA 0.10 0.12 0.42 -0.51 4.44 4.56 2vxbB1 PRO 59 HB2 0.08 0.05 -0.13 -0.04 2.28 2.24 2vxbB1 PRO 59 HB3 0.10 -0.00 0.04 -0.04 2.02 2.12 2vxbB1 PRO 59 HG2 0.05 -0.00 -0.03 -0.04 2.03 2.01 2vxbB1 PRO 59 HG3 0.06 0.00 -0.04 -0.04 2.03 2.02 2vxbB1 PRO 59 HD2 0.08 0.31 -0.31 -0.04 3.68 3.72 2vxbB1 PRO 59 HD3 0.08 -0.01 -0.16 -0.04 3.65 3.52 2vxbB1 LEU 60 H 0.11 0.56 -0.56 -0.55 8.37 7.94 2vxbB1 LEU 60 HA 0.05 -0.01 0.53 -0.75 4.35 4.16 2vxbB1 LEU 60 HB2 -0.10 0.16 -0.00 -0.04 1.64 1.66 2vxbB1 LEU 60 HB3 -0.34 -0.04 0.04 -0.04 1.64 1.26 2vxbB1 LEU 60 HG -0.00 -0.03 -0.05 -0.04 1.64 1.51 2vxbB1 LEU 60 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 2vxbB1 LEU 60 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 2vxbB1 PHE 61 H 0.19 0.62 -0.20 -0.55 8.34 8.40 2vxbB1 PHE 61 HA -0.05 0.13 0.94 -0.75 4.62 4.88 2vxbB1 PHE 61 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.08 2vxbB1 PHE 61 HB3 -0.05 0.05 -0.02 -0.04 3.06 3.00 2vxbB1 PHE 61 HD2 -0.32 -0.04 -0.39 -0.04 7.28 6.49 2vxbB1 PHE 61 HE2 -0.70 0.08 -0.18 -0.04 7.38 6.54 2vxbB1 PHE 61 HZ -0.32 0.10 -0.08 -0.04 7.32 6.99 2vxbB1 ASN 62 H 0.11 0.58 0.15 -0.55 8.53 8.83 2vxbB1 ASN 62 HA 0.06 -0.02 0.57 -0.75 4.76 4.62 2vxbB1 ASN 62 HB2 0.03 0.01 0.07 -0.04 2.88 2.96 2vxbB1 ASN 62 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 2vxbB1 ASN 62 HD21 0.03 0.01 -0.04 -0.04 7.03 6.98 2vxbB1 ASN 62 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.69 2vxbB1 ASP 63 H 0.05 0.09 0.12 -0.55 8.40 8.11 2vxbB1 ASP 63 HA 0.04 0.17 0.52 -0.75 4.63 4.61 2vxbB1 ASP 63 HB2 0.05 0.07 0.08 -0.04 2.71 2.87 2vxbB1 ASP 63 HB3 0.04 -0.03 0.16 -0.04 2.70 2.83 2vxbB1 PRO 64 HA -0.12 0.12 0.36 -0.51 4.44 4.29 2vxbB1 PRO 64 HB2 -0.90 -0.01 -0.08 -0.04 2.28 1.24 2vxbB1 PRO 64 HB3 -0.26 0.13 0.03 -0.04 2.02 1.88 2vxbB1 PRO 64 HG2 -0.29 0.00 0.04 -0.04 2.03 1.74 2vxbB1 PRO 64 HG3 -0.17 0.15 0.06 -0.04 2.03 2.03 2vxbB1 PRO 64 HD2 -0.28 -0.03 0.17 -0.04 3.68 3.50 2vxbB1 PRO 64 HD3 0.07 0.42 0.37 -0.04 3.65 4.46 2vxbB1 PHE 65 H -0.25 0.12 -0.30 -0.55 8.34 7.36 2vxbB1 PHE 65 HA 0.02 0.19 0.58 -0.75 4.62 4.66 2vxbB1 PHE 65 HB2 0.01 0.01 0.00 -0.04 3.15 3.13 2vxbB1 PHE 65 HB3 0.00 0.03 0.11 -0.04 3.06 3.17 2vxbB1 PHE 65 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 2vxbB1 PHE 65 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 2vxbB1 PHE 65 HZ 0.05 0.10 -0.03 -0.04 7.32 7.40 2vxbB1 LYS 66 H 0.04 0.41 -0.57 -0.55 8.42 7.75 2vxbB1 LYS 66 HA 0.07 0.08 0.45 -0.75 4.32 4.17 2vxbB1 SER 67 H 0.05 0.18 -0.08 -0.55 8.46 8.07 2vxbB1 SER 67 HA 0.04 0.15 0.48 -0.75 4.49 4.40 2vxbB1 SER 67 HB2 0.04 -0.05 0.04 -0.04 3.95 3.94 2vxbB1 SER 67 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 2vxbB1 LYS 68 H 0.10 0.14 -0.85 -0.55 8.42 7.25 2vxbB1 LYS 68 HA 0.09 0.04 0.22 -0.75 4.32 3.91 2vxbB1 GLN 69 H 0.08 -0.09 -0.40 -0.55 8.47 7.51 2vxbB1 GLN 69 HA 0.04 0.13 0.40 -0.75 4.36 4.17 2vxbB1 GLN 69 HB2 0.04 -0.01 -0.00 -0.04 2.15 2.14 2vxbB1 GLN 69 HB3 0.06 0.06 -0.04 -0.04 2.02 2.06 2vxbB1 GLN 69 HG2 0.04 -0.28 0.15 -0.04 2.40 2.26 2vxbB1 GLN 69 HG3 0.03 0.01 0.13 -0.04 2.39 2.53 2vxbB1 GLN 69 HE21 0.02 -0.02 0.07 -0.04 6.97 7.00 2vxbB1 GLN 69 HE22 0.02 -0.09 0.14 -0.04 7.69 7.72 2vxbB1 LYS 70 H 0.04 0.02 0.19 -0.55 8.42 8.12 2vxbB1 LYS 70 HA 0.06 0.22 0.94 -0.75 4.32 4.79 2vxbB1 LYS 70 HB2 0.03 -0.05 0.12 -0.04 1.87 1.92 2vxbB1 LYS 70 HB3 0.04 0.22 0.19 -0.04 1.79 2.20 2vxbB1 LYS 70 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 2vxbB1 LYS 70 HG3 0.03 0.11 -0.34 -0.04 1.46 1.22 2vxbB1 LYS 70 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 2vxbB1 LYS 70 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 2vxbB1 LYS 70 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 2vxbB1 LYS 70 HE3 0.02 0.14 -0.03 -0.04 2.99 3.07 2vxbB1 LYS 71 H 0.04 0.01 0.16 -0.55 8.42 8.07 2vxbB1 LYS 71 HA 0.05 0.20 1.12 -0.75 4.32 4.94 2vxbB1 LYS 71 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2vxbB1 LYS 71 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 2vxbB1 LYS 71 HG2 0.03 0.01 -0.21 -0.04 1.46 1.24 2vxbB1 LYS 71 HG3 0.03 0.05 -0.04 -0.04 1.46 1.46 2vxbB1 LYS 71 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2vxbB1 LYS 71 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2vxbB1 LYS 71 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 2vxbB1 LYS 71 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 2vxbB1 LEU 72 H 0.05 0.90 0.30 -0.55 8.37 9.07 2vxbB1 LEU 72 HA 0.02 0.12 0.83 -0.75 4.35 4.56 2vxbB1 LEU 72 HB2 0.04 -0.01 0.01 -0.04 1.64 1.64 2vxbB1 LEU 72 HB3 -0.00 0.06 -0.04 -0.04 1.64 1.62 2vxbB1 LEU 72 HG 0.08 -0.04 -0.51 -0.04 1.64 1.13 2vxbB1 LEU 72 HD13 0.10 -0.01 -0.22 -0.04 0.93 0.75 2vxbB1 LEU 72 HD23 0.18 0.00 -0.19 -0.04 0.89 0.83 2vxbB1 ARG 73 H -0.02 0.13 0.18 -0.55 8.46 8.20 2vxbB1 ARG 73 HA 0.05 0.10 0.93 -0.75 4.34 4.67 2vxbB1 ARG 73 HB2 -0.07 0.01 0.07 -0.04 1.90 1.87 2vxbB1 ARG 73 HB3 -0.06 0.07 0.08 -0.04 1.80 1.85 2vxbB1 ARG 73 HG2 0.02 0.01 -0.12 -0.04 1.67 1.53 2vxbB1 ARG 73 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.57 2vxbB1 ARG 73 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 2vxbB1 ARG 73 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 2vxbB1 HIS 74 H 0.29 0.06 0.06 -0.55 8.41 8.28 2vxbB1 HIS 74 HA -0.03 0.00 0.38 -0.75 4.63 4.22 2vxbB1 HIS 74 HB2 0.04 0.13 0.09 -0.04 3.26 3.48 2vxbB1 HIS 74 HB3 0.01 0.08 -0.25 -0.04 3.20 3.00 2vxbB1 HIS 74 HD2 0.14 0.20 -0.07 -0.04 6.97 7.18 2vxbB1 HIS 74 HE1 0.06 -0.07 -0.01 -0.04 7.75 7.68 2vxbB1 LEU 75 H -0.01 0.20 0.00 -0.55 8.37 8.02 2vxbB1 LEU 75 HA -0.07 -0.01 0.24 -0.75 4.35 3.75 2vxbB1 LEU 75 HB2 -0.22 0.07 -0.01 -0.04 1.64 1.45 2vxbB1 LEU 75 HB3 -0.10 0.01 -0.14 -0.04 1.64 1.37 2vxbB1 LEU 75 HG -0.19 0.03 -0.01 -0.04 1.64 1.43 2vxbB1 LEU 75 HD13 -0.23 -0.03 -0.05 -0.04 0.93 0.58 2vxbB1 LEU 75 HD23 -0.82 -0.02 -0.08 -0.04 0.89 -0.07 2vxbB1 LYS 76 H 0.05 0.05 0.17 -0.55 8.42 8.14 2vxbB1 LYS 76 HA 0.04 0.35 0.87 -0.75 4.32 4.82 2vxbB1 LYS 76 HB2 -0.04 -0.09 0.08 -0.04 1.87 1.78 2vxbB1 LYS 76 HB3 -0.02 0.02 -0.04 -0.04 1.79 1.71 2vxbB1 LYS 76 HG2 -0.05 0.11 0.12 -0.04 1.46 1.59 2vxbB1 LYS 76 HG3 -0.10 0.06 -0.05 -0.04 1.46 1.33 2vxbB1 LYS 76 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.53 2vxbB1 LYS 76 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2vxbB1 LYS 76 HE2 -0.01 0.07 0.02 -0.04 2.99 3.02 2vxbB1 LYS 76 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 2vxbB1 PRO 77 HA -0.78 0.17 0.45 -0.51 4.44 3.78 2vxbB1 PRO 77 HB2 -0.79 -0.06 -0.03 -0.04 2.28 1.35 2vxbB1 PRO 77 HB3 -0.50 -0.00 0.06 -0.04 2.02 1.54 2vxbB1 PRO 77 HG2 -0.59 0.09 0.02 -0.04 2.03 1.50 2vxbB1 PRO 77 HG3 -0.35 0.05 -0.25 -0.04 2.03 1.43 2vxbB1 PRO 77 HD2 -0.24 0.04 0.17 -0.04 3.68 3.61 2vxbB1 PRO 77 HD3 -0.06 0.36 0.11 -0.04 3.65 4.03 2vxbB1 GLN 78 H -0.22 0.85 0.26 -0.55 8.47 8.81 2vxbB1 GLN 78 HA 0.03 0.11 0.59 -0.75 4.36 4.33 2vxbB1 GLN 78 HB2 -0.01 0.14 -0.55 -0.04 2.15 1.68 2vxbB1 GLN 78 HB3 0.02 -0.17 -0.16 -0.04 2.02 1.68 2vxbB1 GLN 78 HG2 0.03 -0.08 -0.00 -0.04 2.40 2.30 2vxbB1 GLN 78 HG3 0.04 0.11 -0.46 -0.04 2.39 2.04 2vxbB1 GLN 78 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2vxbB1 GLN 78 HE22 0.01 -0.17 0.03 -0.04 7.69 7.51 2vxbB1 LYS 79 H 0.01 0.16 0.12 -0.55 8.42 8.16 2vxbB1 LYS 79 HA -0.16 0.11 0.34 -0.75 4.32 3.86 2vxbB1 LYS 79 HB2 -0.05 0.04 0.16 -0.04 1.87 1.98 2vxbB1 LYS 79 HB3 -0.07 -0.05 0.11 -0.04 1.79 1.74 2vxbB1 LYS 79 HG2 -0.10 0.01 -0.01 -0.04 1.46 1.32 2vxbB1 LYS 79 HG3 -0.16 -0.01 -0.10 -0.04 1.46 1.15 2vxbB1 LYS 79 HD2 -0.15 0.01 0.01 -0.04 1.69 1.52 2vxbB1 LYS 79 HD3 -0.21 0.02 0.05 -0.04 1.68 1.49 2vxbB1 LYS 79 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 2vxbB1 LYS 79 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.89 2vxbB1 ARG 80 H -0.06 0.11 -0.20 -0.55 8.46 7.76 2vxbB1 ARG 80 HA -0.28 0.05 0.24 -0.75 4.34 3.60 2vxbB1 ARG 80 HB2 -0.14 0.02 0.04 -0.04 1.90 1.77 2vxbB1 ARG 80 HB3 -0.05 -0.02 0.07 -0.04 1.80 1.76 2vxbB1 ARG 80 HG2 0.05 -0.07 -0.06 -0.04 1.67 1.54 2vxbB1 ARG 80 HG3 0.18 0.06 -0.22 -0.04 1.67 1.65 2vxbB1 ARG 80 HD2 0.12 -0.06 -0.01 -0.04 3.22 3.22 2vxbB1 ARG 80 HD3 0.20 0.24 -0.04 -0.04 3.22 3.58 2vxbB1 SER 81 H -0.06 0.51 -0.50 -0.55 8.46 7.87 2vxbB1 SER 81 HA -0.11 0.07 0.47 -0.75 4.49 4.17 2vxbB1 SER 81 HB2 0.16 -0.06 0.05 -0.04 3.95 4.06 2vxbB1 SER 81 HB3 0.12 0.01 0.08 -0.04 3.93 4.10 2vxbB1 LYS 82 H -0.23 0.68 -0.16 -0.55 8.42 8.16 2vxbB1 LYS 82 HA -0.09 -0.10 0.66 -0.75 4.32 4.05 2vxbB1 LYS 82 HB2 -0.29 0.04 0.07 -0.04 1.87 1.66 2vxbB1 LYS 82 HB3 -0.24 -0.04 0.12 -0.04 1.79 1.60 2vxbB1 LYS 82 HG2 -0.64 -0.11 0.04 -0.04 1.46 0.71 2vxbB1 LYS 82 HG3 -0.46 0.34 0.20 -0.04 1.46 1.51 2vxbB1 LYS 82 HD2 -0.38 -0.02 0.04 -0.04 1.69 1.29 2vxbB1 LYS 82 HD3 -0.41 -0.03 0.03 -0.04 1.68 1.23 2vxbB1 LYS 82 HE2 -2.09 0.01 -0.04 -0.04 2.99 0.83 2vxbB1 LYS 82 HE3 -0.95 -0.02 -0.01 -0.04 2.99 1.97 2vxbB1 SER 83 H -0.68 0.38 -0.35 -0.55 8.46 7.27 2vxbB1 SER 83 HA -0.36 0.08 0.35 -0.75 4.49 3.81 2vxbB1 SER 83 HB2 -1.50 0.19 0.14 -0.04 3.95 2.73 2vxbB1 SER 83 HB3 -0.69 -0.04 0.13 -0.04 3.93 3.29 2vxbB1 TRP 84 H -0.22 0.25 -0.35 -0.55 7.97 7.11 2vxbB1 TRP 84 HA -0.04 0.22 1.01 -0.75 4.62 5.05 2vxbB1 TRP 84 HB2 -0.09 -0.06 0.00 -0.04 3.23 3.05 2vxbB1 TRP 84 HB3 -0.08 0.16 0.07 -0.04 3.23 3.33 2vxbB1 TRP 84 HD1 0.00 0.01 -0.07 -0.04 7.22 7.12 2vxbB1 TRP 84 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.09 2vxbB1 TRP 84 HE3 -0.07 -0.00 -0.02 -0.04 7.59 7.46 2vxbB1 TRP 84 HZ2 0.00 -0.03 -0.07 -0.04 7.44 7.30 2vxbB1 TRP 84 HZ3 -0.05 -0.03 -0.26 -0.04 7.13 6.75 2vxbB1 TRP 84 HH2 -0.01 -0.05 -0.16 -0.04 7.19 6.93 2vxbB1 ASN 85 H 0.10 0.56 0.39 -0.55 8.53 9.03 2vxbB1 ASN 85 HA -0.01 -0.03 0.86 -0.75 4.76 4.82 2vxbB1 ASN 85 HB2 -0.01 0.13 0.28 -0.04 2.88 3.24 2vxbB1 ASN 85 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 2vxbB1 ASN 85 HD21 0.04 0.02 -0.04 -0.04 7.03 7.02 2vxbB1 ASN 85 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 2vxbB1 GLN 86 H -0.16 0.34 0.37 -0.55 8.47 8.47 2vxbB1 GLN 86 HA -1.54 0.16 0.84 -0.75 4.36 3.07 2vxbB1 GLN 86 HB2 -0.19 0.01 0.04 -0.04 2.15 1.97 2vxbB1 GLN 86 HB3 -0.62 0.00 0.02 -0.04 2.02 1.38 2vxbB1 GLN 86 HG2 -0.66 0.16 0.01 -0.04 2.40 1.87 2vxbB1 GLN 86 HG3 -0.14 -0.01 -0.30 -0.04 2.39 1.90 2vxbB1 GLN 86 HE21 0.26 0.01 -0.03 -0.04 6.97 7.16 2vxbB1 GLN 86 HE22 0.11 0.01 -0.07 -0.04 7.69 7.70 2vxbB1 ALA 87 H -1.21 0.32 0.24 -0.55 8.40 7.20 2vxbB1 ALA 87 HA -0.54 0.32 0.88 -0.75 4.34 4.24 2vxbB1 ALA 87 HB3 -0.22 -0.01 -0.05 -0.04 1.41 1.10 2vxbB1 PHE 88 H -0.34 0.40 0.27 -0.55 8.34 8.12 2vxbB1 PHE 88 HA -0.25 0.29 0.68 -0.75 4.62 4.59 2vxbB1 PHE 88 HB2 -0.62 -0.09 -0.07 -0.04 3.15 2.34 2vxbB1 PHE 88 HB3 -0.23 -0.01 -0.07 -0.04 3.06 2.71 2vxbB1 PHE 88 HD2 -0.88 0.01 -0.16 -0.04 7.28 6.22 2vxbB1 PHE 88 HE2 -0.18 -0.03 -0.11 -0.04 7.38 7.02 2vxbB1 PHE 88 HZ 0.26 0.03 -0.07 -0.04 7.32 7.50 2vxbB1 VAL 89 H -0.08 0.75 0.26 -0.55 8.24 8.61 2vxbB1 VAL 89 HA -0.10 0.18 0.95 -0.75 4.13 4.41 2vxbB1 VAL 89 HB -0.17 0.08 0.05 -0.04 2.12 2.04 2vxbB1 VAL 89 HG13 -0.03 -0.04 -0.35 -0.04 0.97 0.50 2vxbB1 VAL 89 HG23 -0.06 0.01 -0.14 -0.04 0.95 0.72 2vxbB1 VAL 90 H -0.23 0.61 0.33 -0.55 8.24 8.39 2vxbB1 VAL 90 HA -0.10 0.33 0.79 -0.75 4.13 4.40 2vxbB1 VAL 90 HB -0.45 -0.08 0.11 -0.04 2.12 1.66 2vxbB1 VAL 90 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 2vxbB1 VAL 90 HG23 -0.27 0.03 -0.16 -0.04 0.95 0.50 2vxbB1 SER 91 H -0.09 0.76 0.28 -0.55 8.46 8.86 2vxbB1 SER 91 HA 0.01 0.11 0.63 -0.75 4.49 4.49 2vxbB1 SER 91 HB2 0.24 -0.01 -0.41 -0.04 3.95 3.72 2vxbB1 SER 91 HB3 0.26 0.07 -0.22 -0.04 3.93 4.00 2vxbB1 ASP 92 H 0.06 0.03 0.15 -0.55 8.40 8.10 2vxbB1 ASP 92 HA -0.15 0.09 0.53 -0.75 4.63 4.34 2vxbB1 ASP 92 HB2 0.15 0.11 0.08 -0.04 2.71 3.01 2vxbB1 ASP 92 HB3 0.24 -0.03 0.09 -0.04 2.70 2.96 2vxbB1 THR 93 H 0.02 0.02 0.01 -0.55 8.28 7.79 2vxbB1 THR 93 HA 0.11 0.22 0.39 -0.75 4.39 4.35 2vxbB1 THR 93 HB 0.05 0.06 -0.07 -0.04 4.32 4.32 2vxbB1 THR 93 HG23 -0.21 0.03 -0.10 -0.04 1.22 0.90 2vxbB1 PHE 94 H 0.04 0.09 0.07 -0.55 8.34 7.99 2vxbB1 PHE 94 HA -0.54 0.12 0.41 -0.75 4.62 3.85 2vxbB1 PHE 94 HB2 -0.17 0.20 -0.18 -0.04 3.15 2.96 2vxbB1 PHE 94 HB3 0.02 0.13 -0.03 -0.04 3.06 3.14 2vxbB1 PHE 94 HD2 -0.04 0.03 -0.19 -0.04 7.28 7.04 2vxbB1 PHE 94 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 2vxbB1 PHE 94 HZ 0.04 0.02 -0.09 -0.04 7.32 7.25 2vxbB1 SER 95 H -1.21 0.35 0.19 -0.55 8.46 7.24 2vxbB1 SER 95 HA -0.14 0.14 0.51 -0.75 4.49 4.25 2vxbB1 SER 95 HB2 -0.14 -0.03 0.17 -0.04 3.95 3.90 2vxbB1 SER 95 HB3 -0.25 0.13 -0.31 -0.04 3.93 3.46 2vxbB1 ARG 96 H -0.04 0.14 0.11 -0.55 8.46 8.13 2vxbB1 ARG 96 HA 0.04 0.30 0.89 -0.75 4.34 4.82 2vxbB1 ARG 96 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 2vxbB1 ARG 96 HB3 0.05 0.01 0.20 -0.04 1.80 2.02 2vxbB1 ARG 96 HG2 0.05 0.04 0.03 -0.04 1.67 1.75 2vxbB1 ARG 96 HG3 0.06 0.06 -0.22 -0.04 1.67 1.52 2vxbB1 ARG 96 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.18 2vxbB1 ARG 96 HD3 0.06 -0.01 0.00 -0.04 3.22 3.23 2vxbB1 LYS 97 H 0.01 0.02 -0.11 -0.55 8.42 7.78 2vxbB1 LYS 97 HA 0.04 0.18 0.55 -0.75 4.32 4.34 2vxbB1 LYS 97 HB2 0.09 -0.05 0.03 -0.04 1.87 1.90 2vxbB1 LYS 97 HB3 0.06 0.00 0.14 -0.04 1.79 1.94 2vxbB1 LYS 97 HG2 0.01 0.10 0.05 -0.04 1.46 1.58 2vxbB1 LYS 97 HG3 -0.01 -0.09 0.06 -0.04 1.46 1.38 2vxbB1 LYS 97 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.62 2vxbB1 LYS 97 HD3 0.03 0.03 0.06 -0.04 1.68 1.77 2vxbB1 LYS 97 HE2 -0.05 -0.04 -0.01 -0.04 2.99 2.84 2vxbB1 LYS 97 HE3 -0.01 0.13 -0.08 -0.04 2.99 2.99 2vxbB1 VAL 98 H 0.06 0.18 0.18 -0.55 8.24 8.10 2vxbB1 VAL 98 HA 0.10 0.13 0.27 -0.75 4.13 3.87 2vxbB1 VAL 98 HB 0.05 -0.04 0.19 -0.04 2.12 2.28 2vxbB1 VAL 98 HG13 0.04 0.03 -0.08 -0.04 0.97 0.92 2vxbB1 VAL 98 HG23 0.03 0.02 0.12 -0.04 0.95 1.08 2vxbB1 LYS 99 H 0.09 0.09 -0.09 -0.55 8.42 7.95 2vxbB1 LYS 99 HA 0.07 0.05 0.27 -0.75 4.32 3.96 2vxbB1 LYS 99 HB2 0.10 -0.05 -0.08 -0.04 1.87 1.80 2vxbB1 LYS 99 HB3 0.07 0.02 -0.08 -0.04 1.79 1.75 2vxbB1 LYS 99 HG2 0.07 0.08 -0.03 -0.04 1.46 1.54 2vxbB1 LYS 99 HG3 0.08 -0.08 0.04 -0.04 1.46 1.46 2vxbB1 LYS 99 HD2 0.12 0.11 -0.24 -0.04 1.69 1.63 2vxbB1 LYS 99 HD3 0.10 -0.12 -0.18 -0.04 1.68 1.44 2vxbB1 LYS 99 HE2 0.08 -0.01 -0.30 -0.04 2.99 2.72 2vxbB1 LYS 99 HE3 0.08 -0.10 0.04 -0.04 2.99 2.97 2vxbB1 TYR 100 H 0.18 0.13 -0.52 -0.55 8.29 7.53 2vxbB1 TYR 100 HA 0.01 0.09 0.33 -0.75 4.56 4.24 2vxbB1 TYR 100 HB2 0.03 -0.20 -0.04 -0.04 3.06 2.81 2vxbB1 TYR 100 HB3 0.02 0.12 -0.10 -0.04 2.98 2.97 2vxbB1 TYR 100 HD2 0.03 -0.00 -0.12 -0.04 7.15 7.01 2vxbB1 TYR 100 HE2 0.05 0.19 -0.04 -0.04 6.85 7.01 2vxbB1 LEU 101 H 0.09 0.43 -0.14 -0.55 8.37 8.20 2vxbB1 LEU 101 HA -0.05 0.10 0.32 -0.75 4.35 3.97 2vxbB1 LEU 101 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 2vxbB1 LEU 101 HB3 -0.47 -0.00 -0.03 -0.04 1.64 1.10 2vxbB1 LEU 101 HG 0.05 0.11 -0.21 -0.04 1.64 1.55 2vxbB1 LEU 101 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2vxbB1 LEU 101 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2vxbB1 GLU 102 H -0.02 0.41 -0.14 -0.55 8.60 8.30 2vxbB1 GLU 102 HA -0.34 0.07 0.36 -0.75 4.29 3.63 2vxbB1 GLU 102 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 2vxbB1 GLU 102 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 2vxbB1 GLU 102 HG2 0.19 0.03 -0.04 -0.04 2.34 2.49 2vxbB1 GLU 102 HG3 0.16 0.09 0.03 -0.04 2.34 2.58 2vxbB1 ALA 103 H -0.12 0.37 -0.34 -0.55 8.40 7.77 2vxbB1 ALA 103 HA 0.01 -0.03 0.29 -0.75 4.34 3.86 2vxbB1 ALA 103 HB3 -0.18 0.07 0.02 -0.04 1.41 1.28 2vxbB1 LEU 104 H -0.20 0.48 -0.07 -0.55 8.37 8.03 2vxbB1 LEU 104 HA -0.12 0.02 0.47 -0.75 4.35 3.96 2vxbB1 LEU 104 HB2 -0.11 -0.00 0.19 -0.04 1.64 1.68 2vxbB1 LEU 104 HB3 -0.11 0.02 -0.07 -0.04 1.64 1.44 2vxbB1 LEU 104 HG -0.04 0.21 -0.03 -0.04 1.64 1.74 2vxbB1 LEU 104 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.84 2vxbB1 LEU 104 HD23 0.13 0.00 -0.09 -0.04 0.89 0.88 2vxbB1 ALA 105 H -0.28 0.64 -0.15 -0.55 8.40 8.07 2vxbB1 ALA 105 HA -0.15 0.01 0.44 -0.75 4.34 3.89 2vxbB1 ALA 105 HB3 -0.44 -0.02 0.06 -0.04 1.41 0.98 2vxbB1 PHE 106 H -0.23 0.35 -0.25 -0.55 8.34 7.66 2vxbB1 PHE 106 HA -0.02 0.18 0.37 -0.75 4.62 4.39 2vxbB1 PHE 106 HB2 0.03 -0.07 -0.02 -0.04 3.15 3.05 2vxbB1 PHE 106 HB3 0.15 -0.03 0.02 -0.04 3.06 3.16 2vxbB1 PHE 106 HD2 -0.09 0.05 -0.22 -0.04 7.28 6.98 2vxbB1 PHE 106 HE2 -0.29 -0.13 -0.19 -0.04 7.38 6.73 2vxbB1 PHE 106 HZ 0.12 -0.08 -0.14 -0.04 7.32 7.18 2vxbB1 ASN 107 H -0.01 0.31 -0.51 -0.55 8.53 7.77 2vxbB1 ASN 107 HA -0.05 0.01 0.27 -0.75 4.76 4.24 2vxbB1 ASN 107 HB2 -0.00 0.05 -0.12 -0.04 2.88 2.76 2vxbB1 ASN 107 HB3 -0.00 0.09 0.28 -0.04 2.79 3.11 2vxbB1 ASN 107 HD21 -0.05 0.55 0.27 -0.04 7.03 7.75 2vxbB1 ASN 107 HD22 -0.05 0.04 0.10 -0.04 7.74 7.78 2vxbB1 ILE 108 H -0.01 0.54 -0.10 -0.55 8.25 8.14 2vxbB1 ILE 108 HA -0.11 0.24 0.80 -0.75 4.18 4.35 2vxbB1 ILE 108 HB 0.06 -0.08 -0.04 -0.04 1.89 1.79 2vxbB1 ILE 108 HG23 -0.11 -0.00 -0.40 -0.04 0.93 0.37 2vxbB1 PRO 109 HA -0.20 0.03 0.16 -0.51 4.44 3.92 2vxbB1 PRO 109 HB2 -0.41 -0.05 -0.09 -0.04 2.28 1.68 2vxbB1 PRO 109 HB3 -0.59 0.01 -0.03 -0.04 2.02 1.37 2vxbB1 PRO 109 HG2 -0.85 0.05 0.12 -0.04 2.03 1.31 2vxbB1 PRO 109 HG3 -1.07 0.07 0.04 -0.04 2.03 1.03 2vxbB1 PRO 109 HD2 -0.28 0.23 0.13 -0.04 3.68 3.71 2vxbB1 PRO 109 HD3 -0.37 0.27 0.23 -0.04 3.65 3.74 2vxbB1 CYS 110 H -0.14 0.18 0.13 -0.55 8.50 8.13 2vxbB1 CYS 110 HA -0.13 0.28 1.00 -0.75 4.58 4.98 2vxbB1 CYS 110 HB2 -0.15 0.02 0.12 -0.04 2.97 2.92 2vxbB1 CYS 110 HB3 -0.15 -0.05 -0.03 -0.04 2.97 2.69 2vxbB1 VAL 111 H -0.02 0.60 0.30 -0.55 8.24 8.57 2vxbB1 VAL 111 HA 0.11 0.32 1.09 -0.75 4.13 4.89 2vxbB1 VAL 111 HB 0.03 -0.00 0.03 -0.04 2.12 2.13 2vxbB1 VAL 111 HG13 -0.12 -0.00 -0.37 -0.04 0.97 0.44 2vxbB1 VAL 111 HG23 -0.08 -0.01 -0.19 -0.04 0.95 0.62 2vxbB1 HIS 112 H 0.28 0.51 0.32 -0.55 8.41 8.98 2vxbB1 HIS 112 HA 0.02 0.37 0.72 -0.75 4.63 4.99 2vxbB1 HIS 112 HB2 0.15 0.13 0.19 -0.04 3.26 3.69 2vxbB1 HIS 112 HB3 0.22 -0.11 0.13 -0.04 3.20 3.40 2vxbB1 HIS 112 HD2 0.07 0.33 0.22 -0.04 6.97 7.55 2vxbB1 HIS 112 HE1 0.07 0.01 0.05 -0.04 7.75 7.83 2vxbB1 PRO 113 HA -0.15 0.06 0.33 -0.51 4.44 4.17 2vxbB1 PRO 113 HB2 -0.17 0.06 -0.04 -0.04 2.28 2.09 2vxbB1 PRO 113 HB3 -0.18 -0.01 0.03 -0.04 2.02 1.82 2vxbB1 PRO 113 HG2 -0.50 0.08 -0.00 -0.04 2.03 1.57 2vxbB1 PRO 113 HG3 -0.96 -0.01 -0.08 -0.04 2.03 0.93 2vxbB1 PRO 113 HD2 -2.22 0.13 0.21 -0.04 3.68 1.77 2vxbB1 PRO 113 HD3 -0.61 0.41 0.13 -0.04 3.65 3.54 2vxbB1 GLN 114 H 0.29 0.16 -0.41 -0.55 8.47 7.97 2vxbB1 GLN 114 HA 0.04 0.02 0.29 -0.75 4.36 3.96 2vxbB1 GLN 114 HB2 0.42 0.01 0.06 -0.04 2.15 2.60 2vxbB1 GLN 114 HB3 0.38 0.07 -0.06 -0.04 2.02 2.37 2vxbB1 GLN 114 HG2 0.25 0.05 -0.02 -0.04 2.40 2.64 2vxbB1 GLN 114 HG3 0.17 0.02 -0.08 -0.04 2.39 2.46 2vxbB1 GLN 114 HE21 0.05 0.02 -0.04 -0.04 6.97 6.95 2vxbB1 GLN 114 HE22 0.08 0.04 -0.02 -0.04 7.69 7.74 2vxbB1 PHE 115 H -0.02 0.60 -0.49 -0.55 8.34 7.88 2vxbB1 PHE 115 HA -1.04 0.08 0.42 -0.75 4.62 3.33 2vxbB1 PHE 115 HB2 -0.22 0.01 0.04 -0.04 3.15 2.93 2vxbB1 PHE 115 HB3 -0.18 0.07 0.02 -0.04 3.06 2.93 2vxbB1 PHE 115 HD2 -0.16 -0.02 -0.16 -0.04 7.28 6.91 2vxbB1 PHE 115 HE2 -0.53 0.11 -0.28 -0.04 7.38 6.63 2vxbB1 PHE 115 HZ -0.09 0.08 -0.13 -0.04 7.32 7.13 2vxbB1 ILE 116 H -0.12 0.27 -0.08 -0.55 8.25 7.78 2vxbB1 ILE 116 HA -0.32 0.09 0.35 -0.75 4.18 3.54 2vxbB1 ILE 116 HB -0.12 0.10 0.12 -0.04 1.89 1.95 2vxbB1 ILE 116 HG23 -0.08 0.00 -0.20 -0.04 0.93 0.61 2vxbB1 LYS 117 H -0.12 0.29 -0.23 -0.55 8.42 7.80 2vxbB1 LYS 117 HA -0.08 0.04 0.36 -0.75 4.32 3.89 2vxbB1 LYS 117 HB2 -0.04 0.11 0.04 -0.04 1.87 1.93 2vxbB1 LYS 117 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.74 2vxbB1 LYS 117 HG2 -0.02 -0.01 -0.03 -0.04 1.46 1.35 2vxbB1 LYS 117 HG3 -0.03 0.07 -0.04 -0.04 1.46 1.42 2vxbB1 LYS 117 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 2vxbB1 LYS 117 HD3 0.01 0.02 -0.03 -0.04 1.68 1.65 2vxbB1 LYS 117 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2vxbB1 LYS 117 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2vxbB1 GLN 118 H -0.22 0.43 -0.34 -0.55 8.47 7.80 2vxbB1 GLN 118 HA -0.05 0.01 0.48 -0.75 4.36 4.04 2vxbB1 GLN 118 HB2 -0.07 0.03 0.09 -0.04 2.15 2.17 2vxbB1 GLN 118 HB3 -0.25 0.11 0.11 -0.04 2.02 1.95 2vxbB1 GLN 118 HG2 0.29 -0.01 -0.05 -0.04 2.40 2.59 2vxbB1 GLN 118 HG3 0.06 -0.02 -0.10 -0.04 2.39 2.29 2vxbB1 GLN 118 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2vxbB1 GLN 118 HE22 0.10 0.00 -0.02 -0.04 7.69 7.73 2vxbB1 CYS 119 H -0.30 0.42 -0.25 -0.55 8.50 7.82 2vxbB1 CYS 119 HA -0.16 0.05 0.59 -0.75 4.58 4.30 2vxbB1 CYS 119 HB2 -0.14 0.09 0.19 -0.04 2.97 3.08 2vxbB1 CYS 119 HB3 -0.33 0.02 -0.00 -0.04 2.97 2.62 2vxbB1 LEU 120 H -0.18 0.42 -0.10 -0.55 8.37 7.97 2vxbB1 LEU 120 HA -0.28 0.03 0.44 -0.75 4.35 3.78 2vxbB1 LEU 120 HB2 -0.12 0.10 0.16 -0.04 1.64 1.74 2vxbB1 LEU 120 HB3 -0.15 -0.03 0.01 -0.04 1.64 1.43 2vxbB1 LEU 120 HG -0.18 0.17 0.04 -0.04 1.64 1.63 2vxbB1 LEU 120 HD13 -0.09 -0.04 -0.05 -0.04 0.93 0.72 2vxbB1 LEU 120 HD23 -0.62 -0.00 -0.03 -0.04 0.89 0.20 2vxbB1 LYS 121 H -0.09 0.50 -0.12 -0.55 8.42 8.16 2vxbB1 LYS 121 HA -0.04 -0.01 0.33 -0.75 4.32 3.84 2vxbB1 LYS 121 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.89 2vxbB1 LYS 121 HB3 -0.03 0.08 0.13 -0.04 1.79 1.93 2vxbB1 LYS 121 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.26 2vxbB1 LYS 121 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 2vxbB1 LYS 121 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2vxbB1 LYS 121 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2vxbB1 LYS 121 HE2 0.02 0.03 -0.05 -0.04 2.99 2.94 2vxbB1 LYS 121 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2vxbB1 MET 122 H -0.07 0.35 -0.48 -0.55 8.47 7.73 2vxbB1 MET 122 HA -0.02 0.12 0.73 -0.75 4.52 4.60 2vxbB1 MET 122 HB2 -0.02 0.05 0.03 -0.04 2.15 2.17 2vxbB1 MET 122 HB3 0.00 -0.06 0.08 -0.04 2.03 2.01 2vxbB1 MET 122 HG2 0.00 0.11 -0.02 -0.04 2.63 2.68 2vxbB1 MET 122 HG3 0.03 -0.08 -0.02 -0.04 2.56 2.45 2vxbB1 MET 122 HE3 0.02 -0.01 -0.00 -0.04 2.10 2.06 2vxbB1 ASN 123 H -0.09 0.41 -0.28 -0.55 8.53 8.02 2vxbB1 ASN 123 HA -0.10 -0.01 0.36 -0.75 4.76 4.25 2vxbB1 ASN 123 HB2 -0.03 -0.01 -0.18 -0.04 2.88 2.61 2vxbB1 ASN 123 HB3 -0.03 0.10 0.11 -0.04 2.79 2.94 2vxbB1 ASN 123 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.98 2vxbB1 ASN 123 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2vxbB1 ARG 124 H -0.11 0.48 -0.07 -0.55 8.46 8.21 2vxbB1 ARG 124 HA -0.06 0.10 0.41 -0.75 4.34 4.04 2vxbB1 ARG 124 HB2 0.02 -0.09 0.08 -0.04 1.90 1.87 2vxbB1 ARG 124 HB3 -0.01 0.20 -0.17 -0.04 1.80 1.78 2vxbB1 ARG 124 HG2 -0.01 0.10 -0.35 -0.04 1.67 1.38 2vxbB1 ARG 124 HG3 0.03 -0.11 -0.54 -0.04 1.67 1.01 2vxbB1 ARG 124 HD2 0.04 -0.01 -0.11 -0.04 3.22 3.10 2vxbB1 ARG 124 HD3 0.02 0.05 -0.09 -0.04 3.22 3.15 2vxbB1 VAL 125 H 0.06 0.21 0.06 -0.55 8.24 8.02 2vxbB1 VAL 125 HA 0.07 0.09 0.91 -0.75 4.13 4.45 2vxbB1 VAL 125 HB 0.22 -0.01 0.16 -0.04 2.12 2.45 2vxbB1 VAL 125 HG13 0.49 0.02 -0.11 -0.04 0.97 1.33 2vxbB1 VAL 125 HG23 0.23 0.01 -0.09 -0.04 0.95 1.06 2vxbB1 VAL 126 H 0.09 0.15 -0.07 -0.55 8.24 7.86 2vxbB1 VAL 126 HA 0.14 0.08 0.39 -0.75 4.13 3.99 2vxbB1 VAL 126 HB 0.18 -0.06 0.07 -0.04 2.12 2.27 2vxbB1 VAL 126 HG13 0.07 0.03 -0.09 -0.04 0.97 0.93 2vxbB1 VAL 126 HG23 0.31 0.03 -0.27 -0.04 0.95 0.98 2vxbB1 ASP 127 H 0.14 0.09 0.11 -0.55 8.40 8.20 2vxbB1 ASP 127 HA 0.06 0.09 0.56 -0.75 4.63 4.58 2vxbB1 ASP 127 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 2vxbB1 ASP 127 HB3 0.02 -0.00 0.14 -0.04 2.70 2.81 2vxbB1 PHE 128 H -0.16 0.19 0.15 -0.55 8.34 7.98 2vxbB1 PHE 128 HA 0.00 0.11 0.42 -0.75 4.62 4.40 2vxbB1 PHE 128 HB2 -0.38 -0.04 -0.04 -0.04 3.15 2.65 2vxbB1 PHE 128 HB3 -0.58 0.08 0.02 -0.04 3.06 2.54 2vxbB1 PHE 128 HD2 0.16 0.01 -0.18 -0.04 7.28 7.23 2vxbB1 PHE 128 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.28 2vxbB1 PHE 128 HZ -0.24 0.11 -0.09 -0.04 7.32 7.05 2vxbB1 SER 129 H -0.44 0.05 -0.27 -0.55 8.46 7.24 2vxbB1 SER 129 HA 0.00 0.07 0.22 -0.75 4.49 4.02 2vxbB1 SER 129 HB2 -0.16 0.02 0.05 -0.04 3.95 3.82 2vxbB1 SER 129 HB3 -0.11 0.04 0.01 -0.04 3.93 3.83 2vxbB1 PRO 130 HA -0.17 0.07 0.39 -0.51 4.44 4.22 2vxbB1 PRO 130 HB2 -0.85 0.04 -0.09 -0.04 2.28 1.33 2vxbB1 PRO 130 HB3 -0.32 0.00 0.08 -0.04 2.02 1.73 2vxbB1 PRO 130 HG2 -0.08 0.06 -0.00 -0.04 2.03 1.96 2vxbB1 PRO 130 HG3 -0.11 0.01 0.02 -0.04 2.03 1.91 2vxbB1 PRO 130 HD2 0.02 0.35 -0.33 -0.04 3.68 3.68 2vxbB1 PRO 130 HD3 -0.09 -0.00 -0.02 -0.04 3.65 3.50 2vxbB1 TYR 131 H 0.09 0.61 -0.59 -0.55 8.29 7.85 2vxbB1 TYR 131 HA 0.08 0.13 0.79 -0.75 4.56 4.81 2vxbB1 TYR 131 HB2 0.11 0.12 0.07 -0.04 3.06 3.31 2vxbB1 TYR 131 HB3 0.19 -0.22 0.20 -0.04 2.98 3.11 2vxbB1 TYR 131 HD2 0.19 0.02 -0.10 -0.04 7.15 7.23 2vxbB1 TYR 131 HE2 0.15 0.03 -0.13 -0.04 6.85 6.85 2vxbB1 LEU 132 H 0.09 0.63 -0.07 -0.55 8.37 8.47 2vxbB1 LEU 132 HA 0.14 0.09 0.58 -0.75 4.35 4.40 2vxbB1 LEU 132 HB2 0.24 -0.11 0.03 -0.04 1.64 1.76 2vxbB1 LEU 132 HB3 0.09 0.06 0.23 -0.04 1.64 1.98 2vxbB1 LEU 132 HG 0.08 0.16 -0.14 -0.04 1.64 1.70 2vxbB1 LEU 132 HD13 0.10 0.01 -0.07 -0.04 0.93 0.94 2vxbB1 LEU 132 HD23 0.10 -0.03 -0.05 -0.04 0.89 0.87 2vxbB1 LEU 133 H 0.14 0.42 0.35 -0.55 8.37 8.73 2vxbB1 LEU 133 HA 0.15 -0.01 0.35 -0.75 4.35 4.08 2vxbB1 LEU 133 HB2 0.27 0.09 -0.06 -0.04 1.64 1.90 2vxbB1 LEU 133 HB3 0.27 -0.18 0.03 -0.04 1.64 1.73 2vxbB1 LEU 133 HG 0.19 0.09 -0.05 -0.04 1.64 1.82 2vxbB1 LEU 133 HD13 0.23 0.02 -0.48 -0.04 0.93 0.66 2vxbB1 LEU 133 HD23 0.23 -0.03 -0.08 -0.04 0.89 0.96 2vxbB1 ALA 134 H 0.19 -0.02 0.15 -0.55 8.40 8.17 2vxbB1 ALA 134 HA 0.03 0.07 0.65 -0.75 4.34 4.34 2vxbB1 ALA 134 HB3 -0.02 0.00 0.09 -0.04 1.41 1.45 2vxbB1 SER 135 H -0.04 0.38 0.12 -0.55 8.46 8.37 2vxbB1 SER 135 HA 0.12 0.08 0.51 -0.75 4.49 4.45 2vxbB1 SER 135 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 2vxbB1 SER 135 HB3 -0.02 -0.01 -0.20 -0.04 3.93 3.66 2vxbB1 GLY 136 H -0.28 0.25 0.04 -0.55 8.43 7.90 2vxbB1 GLY 136 HA2 -0.84 -0.03 0.17 -0.51 4.01 2.80 2vxbB1 GLY 136 HA3 -0.15 0.17 0.47 -0.51 4.01 3.98 2vxbB1 TYR 137 H -0.04 0.16 0.05 -0.55 8.29 7.90 2vxbB1 TYR 137 HA -0.19 0.26 0.96 -0.75 4.56 4.83 2vxbB1 TYR 137 HB2 -0.01 -0.01 -0.07 -0.04 3.06 2.92 2vxbB1 TYR 137 HB3 0.06 -0.04 0.04 -0.04 2.98 3.00 2vxbB1 TYR 137 HD2 0.03 -0.08 -0.35 -0.04 7.15 6.71 2vxbB1 TYR 137 HE2 0.04 0.00 -0.23 -0.04 6.85 6.62 2vxbB1 SER 138 H -0.50 0.80 0.28 -0.55 8.46 8.50 2vxbB1 SER 138 HA -0.11 0.10 0.67 -0.75 4.49 4.39 2vxbB1 SER 138 HB2 -0.18 0.15 0.00 -0.04 3.95 3.89 2vxbB1 SER 138 HB3 -0.28 0.08 0.14 -0.04 3.93 3.83 2vxbB1 HIS 139 H 0.09 0.22 0.17 -0.55 8.41 8.34 2vxbB1 HIS 139 HA 0.08 0.00 0.48 -0.75 4.63 4.44 2vxbB1 HIS 139 HB2 0.11 0.00 0.08 -0.04 3.26 3.41 2vxbB1 HIS 139 HB3 0.03 -0.05 0.11 -0.04 3.20 3.25 2vxbB1 HIS 139 HD2 0.03 -0.02 -0.17 -0.04 6.97 6.77 2vxbB1 HIS 139 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 2vxbB1 ARG 140 H 0.03 0.07 -0.05 -0.55 8.46 7.95 2vxbB1 ARG 140 HA -0.04 0.12 0.40 -0.75 4.34 4.06 2vxbB1 ARG 140 HB2 0.02 0.00 0.06 -0.04 1.90 1.95 2vxbB1 ARG 140 HB3 -0.04 -0.09 0.07 -0.04 1.80 1.70 2vxbB1 ARG 140 HG2 -0.05 0.07 -0.41 -0.04 1.67 1.23 2vxbB1 ARG 140 HG3 -0.01 0.04 -0.06 -0.04 1.67 1.59 2vxbB1 ARG 140 HD2 -0.02 0.09 -0.08 -0.04 3.22 3.17 2vxbB1 ARG 140 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 2vxbB1 LEU 141 H -0.15 -0.06 -0.38 -0.55 8.37 7.24 2vxbB1 LEU 141 HA -0.10 0.23 0.66 -0.75 4.35 4.38 2vxbB1 LEU 141 HB2 -0.17 -0.07 -0.04 -0.04 1.64 1.32 2vxbB1 LEU 141 HB3 -0.12 0.05 -0.00 -0.04 1.64 1.53 2vxbB1 LEU 141 HG -0.09 -0.11 -0.13 -0.04 1.64 1.27 2vxbB1 LEU 141 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.75 2vxbB1 LEU 141 HD23 -0.06 0.04 -0.09 -0.04 0.89 0.73 2vxbB1 ASP 142 H -0.24 0.09 -0.33 -0.55 8.40 7.37 2vxbB1 ASP 142 HA -0.26 -0.02 0.34 -0.75 4.63 3.94 2vxbB1 ASP 142 HB2 -0.08 0.06 -0.51 -0.04 2.71 2.15 2vxbB1 ASP 142 HB3 -0.00 -0.03 0.27 -0.04 2.70 2.90 2vxbB1 CYS 143 H -0.53 0.16 -0.08 -0.55 8.50 7.51 2vxbB1 CYS 143 HA -0.06 0.12 0.54 -0.75 4.58 4.43 2vxbB1 CYS 143 HB2 -0.07 0.01 0.10 -0.04 2.97 2.97 2vxbB1 CYS 143 HB3 -0.08 0.15 -0.12 -0.04 2.97 2.87 2vxbB1 THR 144 H -0.00 0.17 0.14 -0.55 8.28 8.04 2vxbB1 THR 144 HA -0.18 0.19 0.92 -0.75 4.39 4.56 2vxbB1 THR 144 HB -0.03 0.03 0.03 -0.04 4.32 4.31 2vxbB1 THR 144 HG23 -0.34 -0.01 -0.08 -0.04 1.22 0.75 2vxbB1 LEU 145 H -0.20 0.51 0.33 -0.55 8.37 8.47 2vxbB1 LEU 145 HA -0.09 0.19 0.90 -0.75 4.35 4.60 2vxbB1 LEU 145 HB2 -0.12 0.02 0.02 -0.04 1.64 1.51 2vxbB1 LEU 145 HB3 -0.09 0.17 0.10 -0.04 1.64 1.78 2vxbB1 LEU 145 HG -0.16 -0.11 -0.24 -0.04 1.64 1.10 2vxbB1 LEU 145 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 2vxbB1 LEU 145 HD23 -0.09 0.04 -0.08 -0.04 0.89 0.71 2vxbB1 SER 146 H -0.05 0.17 0.18 -0.55 8.46 8.21 2vxbB1 SER 146 HA -0.02 0.02 0.83 -0.75 4.49 4.57 2vxbB1 SER 146 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.96 2vxbB1 SER 146 HB3 -0.01 0.24 0.04 -0.04 3.93 4.16 2vxbB1 GLN 147 H 0.01 0.20 0.19 -0.55 8.47 8.32 2vxbB1 GLN 147 HA -0.02 0.17 0.69 -0.75 4.36 4.44 2vxbB1 GLN 147 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 2vxbB1 GLN 147 HB3 -0.01 -0.01 -0.14 -0.04 2.02 1.81 2vxbB1 GLN 147 HG2 -0.02 0.06 0.00 -0.04 2.40 2.39 2vxbB1 GLN 147 HG3 0.04 -0.05 -0.22 -0.04 2.39 2.12 2vxbB1 GLN 147 HE21 0.02 0.09 0.16 -0.04 6.97 7.21 2vxbB1 GLN 147 HE22 0.09 0.56 -0.14 -0.04 7.69 8.16 2vxbB1 ARG 148 H -0.03 0.27 0.03 -0.55 8.46 8.17 2vxbB1 ARG 148 HA -0.01 0.10 0.82 -0.75 4.34 4.50 2vxbB1 ARG 148 HB2 -0.04 0.06 0.07 -0.04 1.90 1.95 2vxbB1 ARG 148 HB3 -0.03 0.02 0.02 -0.04 1.80 1.76 2vxbB1 ARG 148 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.55 2vxbB1 ARG 148 HG3 -0.03 0.03 -0.19 -0.04 1.67 1.45 2vxbB1 ARG 148 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.16 2vxbB1 ARG 148 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.05 2vxbB1 ILE 149 H 0.01 0.15 -0.02 -0.55 8.25 7.84 2vxbB1 ILE 149 HA -0.07 0.25 0.78 -0.75 4.18 4.39 2vxbB1 ILE 149 HB 0.14 -0.09 -0.01 -0.04 1.89 1.89 2vxbB1 ILE 149 HG23 -0.27 0.10 -0.19 -0.04 0.93 0.53 2vxbB1 GLU 150 H -0.08 0.22 0.15 -0.55 8.60 8.35 2vxbB1 GLU 150 HA -0.05 0.04 0.60 -0.75 4.29 4.13 2vxbB1 GLU 150 HB2 -0.08 0.04 0.15 -0.04 2.09 2.16 2vxbB1 GLU 150 HB3 -0.05 0.04 0.04 -0.04 1.99 1.98 2vxbB1 GLU 150 HG2 -0.05 0.02 0.09 -0.04 2.34 2.37 2vxbB1 GLU 150 HG3 -0.04 0.03 0.05 -0.04 2.34 2.35 2vxbB1 PRO 151 HA -0.03 -0.03 0.41 -0.51 4.44 4.29 2vxbB1 PRO 151 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 2vxbB1 PRO 151 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2vxbB1 PRO 151 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.05 2vxbB1 PRO 151 HG3 -0.04 0.02 0.11 -0.04 2.03 2.09 2vxbB1 PRO 151 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 2vxbB1 PRO 151 HD3 -0.03 0.24 0.31 -0.04 3.65 4.13 2vxbB1 PHE 152 H 0.09 0.04 0.18 -0.55 8.34 8.10 2vxbB1 PHE 152 HA 0.03 0.13 0.71 -0.75 4.62 4.74 2vxbB1 PHE 152 HB2 0.13 -0.10 0.18 -0.04 3.15 3.33 2vxbB1 PHE 152 HB3 0.05 0.14 0.05 -0.04 3.06 3.25 2vxbB1 PHE 152 HD2 0.07 -0.02 0.10 -0.04 7.28 7.39 2vxbB1 PHE 152 HE2 -0.55 0.02 0.07 -0.04 7.38 6.88 2vxbB1 PHE 152 HZ -0.58 0.15 0.20 -0.04 7.32 7.04 2vxbB1 ASP 153 H 0.18 0.20 0.19 -0.55 8.40 8.42 2vxbB1 ASP 153 HA 0.09 0.10 0.72 -0.75 4.63 4.79 2vxbB1 ASP 153 HB2 0.06 0.10 0.05 -0.04 2.71 2.88 2vxbB1 ASP 153 HB3 0.07 -0.06 0.18 -0.04 2.70 2.85 2vxbB1 THR 154 H 0.08 0.19 0.09 -0.55 8.28 8.09 2vxbB1 THR 154 HA 0.06 0.17 0.64 -0.75 4.39 4.51 2vxbB1 THR 155 H 0.04 0.40 0.04 -0.55 8.28 8.21 2vxbB1 THR 155 HA 0.02 0.07 0.53 -0.75 4.39 4.26 2vxbB1 THR 155 HB 0.03 -0.09 -0.28 -0.04 4.32 3.94 2vxbB1 THR 155 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 2vxbB1 ASP 156 H 0.05 0.28 0.17 -0.55 8.40 8.35 2vxbB1 ASP 156 HA 0.03 0.10 0.87 -0.75 4.63 4.87 2vxbB1 ASP 156 HB2 0.06 0.05 0.17 -0.04 2.71 2.96 2vxbB1 ASP 156 HB3 0.04 -0.02 0.15 -0.04 2.70 2.83 2vxbB1 SER 157 H 0.03 0.05 0.26 -0.55 8.46 8.26 2vxbB1 SER 157 HA 0.02 0.30 0.92 -0.75 4.49 4.97 2vxbB1 SER 157 HB2 -0.01 0.18 0.39 -0.04 3.95 4.46 2vxbB1 SER 157 HB3 -0.03 0.15 0.27 -0.04 3.93 4.28 2vxbB1 LEU 158 H 0.05 0.81 0.30 -0.55 8.37 8.99 2vxbB1 LEU 158 HA 0.03 0.07 0.41 -0.75 4.35 4.10 2vxbB1 LEU 158 HB2 0.14 0.14 0.11 -0.04 1.64 1.99 2vxbB1 LEU 158 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.56 2vxbB1 LEU 158 HG 0.06 -0.04 -0.43 -0.04 1.64 1.19 2vxbB1 LEU 158 HD13 -0.03 0.01 -0.24 -0.04 0.93 0.63 2vxbB1 LEU 158 HD23 -0.11 0.00 -0.29 -0.04 0.89 0.45 2vxbB1 TYR 159 H 0.10 0.30 -0.34 -0.55 8.29 7.79 2vxbB1 TYR 159 HA -0.13 0.09 0.30 -0.75 4.56 4.05 2vxbB1 TYR 159 HB2 -0.12 -0.04 -0.35 -0.04 3.06 2.51 2vxbB1 TYR 159 HB3 -0.09 -0.05 -0.03 -0.04 2.98 2.77 2vxbB1 TYR 159 HD2 -0.09 0.07 -0.35 -0.04 7.15 6.74 2vxbB1 TYR 159 HE2 -0.06 0.03 -0.18 -0.04 6.85 6.61 2vxbB1 ASP 160 H 0.11 0.11 -0.18 -0.55 8.40 7.90 2vxbB1 ASP 160 HA 0.05 0.06 0.46 -0.75 4.63 4.45 2vxbB1 ASP 160 HB2 0.05 0.06 0.24 -0.04 2.71 3.01 2vxbB1 ASP 160 HB3 0.04 0.03 0.05 -0.04 2.70 2.78 2vxbB1 ARG 161 H 0.02 0.50 -0.06 -0.55 8.46 8.37 2vxbB1 ARG 161 HA 0.01 -0.01 0.30 -0.75 4.34 3.89 2vxbB1 ARG 161 HB2 0.08 -0.05 0.09 -0.04 1.90 1.99 2vxbB1 ARG 161 HB3 0.04 0.05 0.17 -0.04 1.80 2.02 2vxbB1 ARG 161 HG2 0.04 0.08 -0.28 -0.04 1.67 1.47 2vxbB1 ARG 161 HG3 0.04 -0.03 -0.00 -0.04 1.67 1.64 2vxbB1 ARG 161 HD2 0.27 -0.05 0.01 -0.04 3.22 3.41 2vxbB1 ARG 161 HD3 0.19 -0.07 -0.03 -0.04 3.22 3.28 2vxbB1 LEU 162 H -0.08 0.62 -0.15 -0.55 8.37 8.21 2vxbB1 LEU 162 HA 0.02 0.10 0.34 -0.75 4.35 4.06 2vxbB1 LEU 162 HB2 -0.31 -0.03 0.06 -0.04 1.64 1.32 2vxbB1 LEU 162 HB3 -0.06 -0.01 0.02 -0.04 1.64 1.55 2vxbB1 LEU 162 HG -0.06 0.11 0.08 -0.04 1.64 1.73 2vxbB1 LEU 162 HD13 -0.47 -0.06 -0.10 -0.04 0.93 0.26 2vxbB1 LEU 162 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 2vxbB1 LEU 163 H -0.21 0.38 -0.24 -0.55 8.37 7.74 2vxbB1 LEU 163 HA -0.15 0.04 0.60 -0.75 4.35 4.08 2vxbB1 LEU 163 HB2 -0.57 0.04 0.19 -0.04 1.64 1.26 2vxbB1 LEU 163 HB3 -0.17 0.03 0.22 -0.04 1.64 1.68 2vxbB1 LEU 163 HG -0.07 0.02 -0.13 -0.04 1.64 1.42 2vxbB1 LEU 163 HD13 -0.15 -0.01 0.08 -0.04 0.93 0.81 2vxbB1 LEU 163 HD23 -0.00 -0.04 -0.02 -0.04 0.89 0.79 2vxbB1 ALA 164 H -0.06 0.55 -0.04 -0.55 8.40 8.30 2vxbB1 ALA 164 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 2vxbB1 ALA 164 HB3 -0.03 -0.03 0.06 -0.04 1.41 1.37 2vxbB1 ARG 165 H -0.03 0.21 -0.38 -0.55 8.46 7.71 2vxbB1 ARG 165 HA -0.06 -0.07 0.45 -0.75 4.34 3.91 2vxbB1 ARG 165 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 2vxbB1 ARG 165 HB3 0.03 0.11 0.13 -0.04 1.80 2.02 2vxbB1 ARG 165 HG2 0.03 -0.03 -0.37 -0.04 1.67 1.26 2vxbB1 ARG 165 HG3 -0.01 -0.02 -0.26 -0.04 1.67 1.34 2vxbB1 ARG 165 HD2 0.03 -0.05 -0.09 -0.04 3.22 3.07 2vxbB1 ARG 165 HD3 0.10 0.01 -0.06 -0.04 3.22 3.23 2vxbB1 LYS 166 H -0.16 0.14 0.21 -0.55 8.42 8.06 2vxbB1 LYS 166 HA -0.19 0.15 0.65 -0.75 4.32 4.17 2vxbB1 LYS 166 HB2 -0.77 0.01 0.08 -0.04 1.87 1.15 2vxbB1 LYS 166 HB3 -1.41 0.02 0.13 -0.04 1.79 0.49 2vxbB1 LYS 166 HG2 -0.29 0.03 0.17 -0.04 1.46 1.32 2vxbB1 LYS 166 HG3 -0.30 -0.04 0.11 -0.04 1.46 1.19 2vxbB1 LYS 166 HD2 -0.74 -0.06 0.02 -0.04 1.69 0.87 2vxbB1 LYS 166 HD3 -0.63 0.06 -0.01 -0.04 1.68 1.06 2vxbB1 LYS 166 HE2 -0.18 0.08 0.05 -0.04 2.99 2.90 2vxbB1 LYS 166 HE3 -0.16 -0.06 0.03 -0.04 2.99 2.76 2vxbB1 GLY 167 H 0.06 0.12 -0.08 -0.55 8.43 7.98 2vxbB1 GLY 167 HA2 0.00 0.09 0.38 -0.51 4.01 3.97 2vxbB1 GLY 167 HA3 0.04 0.13 0.31 -0.51 4.01 3.97 2vxbB1 PRO 168 HA 0.02 0.09 0.38 -0.51 4.44 4.41 2vxbB1 PRO 168 HB2 -0.04 -0.11 -0.45 -0.04 2.28 1.64 2vxbB1 PRO 168 HB3 -0.03 0.16 -0.27 -0.04 2.02 1.83 2vxbB1 PRO 168 HG2 -0.03 -0.04 -0.01 -0.04 2.03 1.90 2vxbB1 PRO 168 HG3 -0.06 0.04 -0.07 -0.04 2.03 1.91 2vxbB1 PRO 168 HD2 -0.01 0.16 0.27 -0.04 3.68 4.06 2vxbB1 PRO 168 HD3 -0.02 0.18 0.15 -0.04 3.65 3.92 2vxbB1 LEU 169 H 0.05 0.44 -0.34 -0.55 8.37 7.98 2vxbB1 LEU 169 HA 0.09 0.08 0.61 -0.75 4.35 4.38 2vxbB1 LEU 169 HB2 0.08 0.08 -0.32 -0.04 1.64 1.44 2vxbB1 LEU 169 HB3 0.12 -0.08 -0.04 -0.04 1.64 1.60 2vxbB1 LEU 169 HG 0.02 0.04 -0.14 -0.04 1.64 1.53 2vxbB1 LEU 169 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 2vxbB1 LEU 169 HD23 0.12 -0.00 -0.23 -0.04 0.89 0.74 2vxbB1 PHE 170 H 0.17 0.44 -0.49 -0.55 8.34 7.91 2vxbB1 PHE 170 HA -0.09 0.40 0.34 -0.75 4.62 4.52 2vxbB1 PHE 170 HB2 -0.06 0.04 0.06 -0.04 3.15 3.15 2vxbB1 PHE 170 HB3 -0.04 -0.02 0.05 -0.04 3.06 3.01 2vxbB1 PHE 170 HD2 -0.14 -0.01 0.01 -0.04 7.28 7.10 2vxbB1 PHE 170 HE2 -0.19 -0.02 0.01 -0.04 7.38 7.13 2vxbB1 PHE 170 HZ -0.06 -0.05 0.01 -0.04 7.32 7.18 2vxbB1 GLY 171 H -0.79 0.36 0.24 -0.55 8.43 7.69 2vxbB1 GLY 171 HA2 -0.55 -0.06 0.41 -0.51 4.01 3.31 2vxbB1 GLY 171 HA3 -0.30 0.10 0.69 -0.51 4.01 3.98 2vxbB1 LYS 172 H -0.08 0.36 -0.63 -0.55 8.42 7.52 2vxbB1 LYS 172 HA -0.03 -0.07 0.30 -0.75 4.32 3.76 2vxbB1 LYS 172 HB2 0.04 0.03 -0.02 -0.04 1.87 1.88 2vxbB1 LYS 172 HB3 0.04 0.17 0.00 -0.04 1.79 1.96 2vxbB1 LYS 172 HG2 0.03 -0.05 -0.36 -0.04 1.46 1.04 2vxbB1 LYS 172 HG3 0.01 -0.06 -0.05 -0.04 1.46 1.32 2vxbB1 LYS 172 HD2 0.21 -0.01 -0.11 -0.04 1.69 1.74 2vxbB1 LYS 172 HD3 0.06 -0.05 -0.19 -0.04 1.68 1.47 2vxbB1 LYS 172 HE2 0.06 0.03 -0.06 -0.04 2.99 2.99 2vxbB1 LYS 172 HE3 0.13 0.07 -0.05 -0.04 2.99 3.10 2vxbB1 LYS 173 H -0.02 0.08 0.20 -0.55 8.42 8.12 2vxbB1 LYS 173 HA -0.01 0.26 1.05 -0.75 4.32 4.87 2vxbB1 ILE 174 H 0.03 0.81 0.33 -0.55 8.25 8.87 2vxbB1 ILE 174 HA -0.02 0.33 1.13 -0.75 4.18 4.87 2vxbB1 ILE 174 HB 0.09 0.03 0.02 -0.04 1.89 1.98 2vxbB1 ILE 174 HG12 -0.01 0.01 -0.31 -0.04 1.49 1.15 2vxbB1 ILE 174 HG13 0.05 0.06 -0.36 -0.04 1.21 0.93 2vxbB1 ILE 174 HG23 0.05 -0.03 -0.35 -0.04 0.93 0.56 2vxbB1 ILE 174 HD13 0.16 -0.02 -0.20 -0.04 0.88 0.78 2vxbB1 LEU 175 H -0.03 0.58 0.41 -0.55 8.37 8.79 2vxbB1 LEU 175 HA 0.05 0.25 1.04 -0.75 4.35 4.94 2vxbB1 LEU 175 HB2 -0.04 -0.10 0.20 -0.04 1.64 1.67 2vxbB1 LEU 175 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.59 2vxbB1 LEU 175 HG -0.01 -0.02 -0.05 -0.04 1.64 1.51 2vxbB1 LEU 175 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.78 2vxbB1 LEU 175 HD23 0.02 0.02 -0.06 -0.04 0.89 0.82 2vxbB1 PHE 176 H 0.19 0.55 0.17 -0.55 8.34 8.70 2vxbB1 PHE 176 HA -0.01 0.22 1.00 -0.75 4.62 5.08 2vxbB1 PHE 176 HB2 0.04 -0.01 -0.08 -0.04 3.15 3.07 2vxbB1 PHE 176 HB3 0.04 -0.02 0.06 -0.04 3.06 3.10 2vxbB1 PHE 176 HD2 0.05 0.01 -0.38 -0.04 7.28 6.92 2vxbB1 PHE 176 HE2 0.07 -0.04 -0.16 -0.04 7.38 7.21 2vxbB1 PHE 176 HZ 0.11 -0.06 -0.12 -0.04 7.32 7.21 2vxbB1 ILE 177 H -0.22 0.55 0.28 -0.55 8.25 8.31 2vxbB1 ILE 177 HA 0.05 0.33 0.66 -0.75 4.18 4.47 2vxbB1 ILE 177 HB -0.10 -0.14 0.19 -0.04 1.89 1.80 2vxbB1 ILE 177 HG12 -0.09 0.09 -0.11 -0.04 1.49 1.34 2vxbB1 ILE 177 HG13 -0.07 -0.07 -0.11 -0.04 1.21 0.91 2vxbB1 ILE 177 HG23 -0.01 -0.04 -0.28 -0.04 0.93 0.55 2vxbB1 ILE 177 HD13 -0.02 -0.01 -0.49 -0.04 0.88 0.32 2vxbB1 ILE 178 H 0.11 0.67 0.27 -0.55 8.25 8.75 2vxbB1 ILE 178 HA 0.11 0.09 0.89 -0.75 4.18 4.52 2vxbB1 ILE 178 HB 0.08 -0.00 0.12 -0.04 1.89 2.05 2vxbB1 ILE 178 HG12 0.61 0.00 -0.37 -0.04 1.49 1.69 2vxbB1 ILE 178 HG13 0.40 0.13 -0.41 -0.04 1.21 1.29 2vxbB1 ILE 178 HG23 0.08 -0.04 -0.05 -0.04 0.93 0.89 2vxbB1 ILE 178 HD13 -0.15 -0.02 -0.12 -0.04 0.88 0.55 2vxbB1 PRO 179 HA 0.02 0.14 0.44 -0.51 4.44 4.53 2vxbB1 PRO 179 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 2vxbB1 PRO 179 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2vxbB1 PRO 179 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 2vxbB1 PRO 179 HG3 0.01 0.11 0.07 -0.04 2.03 2.18 2vxbB1 PRO 179 HD2 0.03 0.06 0.12 -0.04 3.68 3.84 2vxbB1 PRO 179 HD3 0.02 0.14 -0.16 -0.04 3.65 3.61 2vxbB1 GLU 192 HA -0.02 0.03 0.25 -0.75 4.29 3.80 2vxbB1 GLN 193 H -0.00 0.22 0.20 -0.55 8.47 8.34 2vxbB1 GLN 193 HA 0.01 0.12 0.66 -0.75 4.36 4.40 2vxbB1 GLN 193 HB2 0.01 0.04 0.16 -0.04 2.15 2.32 2vxbB1 GLN 193 HB3 0.02 0.03 0.18 -0.04 2.02 2.21 2vxbB1 GLN 193 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 2vxbB1 GLN 193 HG3 0.05 -0.05 0.06 -0.04 2.39 2.41 2vxbB1 GLN 193 HE21 0.05 0.02 0.04 -0.04 6.97 7.04 2vxbB1 GLN 193 HE22 0.06 0.01 0.04 -0.04 7.69 7.76 2vxbB1 GLY 194 H -0.02 0.21 0.10 -0.55 8.43 8.18 2vxbB1 GLY 194 HA2 -0.02 0.08 0.11 -0.51 4.01 3.67 2vxbB1 GLY 194 HA3 -0.04 0.13 -0.02 -0.51 4.01 3.57 2vxbB1 GLN 195 H -0.05 0.22 -0.42 -0.55 8.47 7.66 2vxbB1 GLN 195 HA -0.14 0.09 0.49 -0.75 4.36 4.04 2vxbB1 GLN 195 HB2 -0.08 -0.00 0.03 -0.04 2.15 2.06 2vxbB1 GLN 195 HB3 -0.07 0.03 0.04 -0.04 2.02 1.98 2vxbB1 GLN 195 HG2 -0.05 0.03 0.03 -0.04 2.40 2.38 2vxbB1 GLN 195 HG3 -0.05 -0.05 -0.10 -0.04 2.39 2.14 2vxbB1 GLN 195 HE21 -0.02 -0.06 0.06 -0.04 6.97 6.92 2vxbB1 GLN 195 HE22 -0.02 -0.04 0.05 -0.04 7.69 7.64 2vxbB1 LYS 196 H -0.05 0.26 -0.31 -0.55 8.42 7.77 2vxbB1 LYS 196 HA -0.13 0.03 0.44 -0.75 4.32 3.91 2vxbB1 ALA 197 H -0.01 0.38 -0.18 -0.55 8.40 8.03 2vxbB1 ALA 197 HA 0.20 0.01 0.44 -0.75 4.34 4.24 2vxbB1 ALA 197 HB3 -0.02 0.06 0.04 -0.04 1.41 1.44 2vxbB1 LEU 198 H -0.20 0.45 -0.20 -0.55 8.37 7.88 2vxbB1 LEU 198 HA -0.33 0.03 0.27 -0.75 4.35 3.57 2vxbB1 LEU 198 HB2 -0.30 0.08 0.14 -0.04 1.64 1.52 2vxbB1 LEU 198 HB3 -0.76 -0.04 0.00 -0.04 1.64 0.81 2vxbB1 LEU 198 HG -0.29 0.29 0.08 -0.04 1.64 1.68 2vxbB1 LEU 198 HD13 -0.51 -0.02 -0.04 -0.04 0.93 0.32 2vxbB1 LEU 198 HD23 -0.52 -0.01 -0.05 -0.04 0.89 0.27 2vxbB1 ALA 199 H -0.20 0.48 -0.37 -0.55 8.40 7.76 2vxbB1 ALA 199 HA -0.17 0.01 0.42 -0.75 4.34 3.85 2vxbB1 ALA 199 HB3 -0.26 0.04 0.09 -0.04 1.41 1.24 2vxbB1 HIS 200 H -0.25 0.45 -0.15 -0.55 8.41 7.92 2vxbB1 HIS 200 HA 0.16 0.01 0.46 -0.75 4.63 4.51 2vxbB1 HIS 200 HB2 0.06 0.13 0.10 -0.04 3.26 3.51 2vxbB1 HIS 200 HB3 0.31 -0.07 -0.01 -0.04 3.20 3.39 2vxbB1 HIS 200 HD2 0.20 -0.06 -0.09 -0.04 6.97 6.97 2vxbB1 HIS 200 HE1 0.13 -0.03 -0.03 -0.04 7.75 7.77 2vxbB1 VAL 201 H -0.12 0.55 -0.18 -0.55 8.24 7.94 2vxbB1 VAL 201 HA 0.05 0.02 0.36 -0.75 4.13 3.80 2vxbB1 VAL 201 HB 0.09 0.16 0.08 -0.04 2.12 2.41 2vxbB1 VAL 201 HG13 0.13 -0.00 -0.19 -0.04 0.97 0.87 2vxbB1 VAL 201 HG23 -0.53 0.04 -0.11 -0.04 0.95 0.32 2vxbB1 TYR 202 H 0.19 0.60 -0.15 -0.55 8.29 8.37 2vxbB1 TYR 202 HA -0.01 0.02 0.30 -0.75 4.56 4.12 2vxbB1 TYR 202 HB2 0.17 0.04 0.08 -0.04 3.06 3.31 2vxbB1 TYR 202 HB3 -0.19 0.09 0.14 -0.04 2.98 2.98 2vxbB1 TYR 202 HD2 -0.17 -0.00 -0.11 -0.04 7.15 6.83 2vxbB1 TYR 202 HE2 0.07 0.02 -0.06 -0.04 6.85 6.84 2vxbB1 HIS 203 H -0.05 0.48 -0.26 -0.55 8.41 8.04 2vxbB1 HIS 203 HA -0.07 0.04 0.37 -0.75 4.63 4.21 2vxbB1 HIS 203 HB2 0.12 0.06 0.09 -0.04 3.26 3.50 2vxbB1 HIS 203 HB3 0.02 -0.00 -0.06 -0.04 3.20 3.12 2vxbB1 HIS 203 HD2 0.02 0.01 -0.14 -0.04 6.97 6.81 2vxbB1 HIS 203 HE1 0.02 -0.07 -0.10 -0.04 7.75 7.55 2vxbB1 ALA 204 H 0.17 0.51 -0.20 -0.55 8.40 8.33 2vxbB1 ALA 204 HA 0.14 0.01 0.37 -0.75 4.34 4.10 2vxbB1 ALA 204 HB3 0.19 0.01 -0.02 -0.04 1.41 1.55 2vxbB1 LEU 205 H 0.01 0.63 -0.19 -0.55 8.37 8.27 2vxbB1 LEU 205 HA 0.03 0.32 0.49 -0.75 4.35 4.44 2vxbB1 LEU 205 HB2 -0.22 0.09 0.11 -0.04 1.64 1.57 2vxbB1 LEU 205 HB3 -0.11 -0.09 0.00 -0.04 1.64 1.40 2vxbB1 LEU 205 HG 0.01 0.12 -0.09 -0.04 1.64 1.64 2vxbB1 LEU 205 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 2vxbB1 LEU 205 HD23 0.03 0.06 -0.36 -0.04 0.89 0.57 2vxbB1 ALA 206 H -0.19 0.55 -0.14 -0.55 8.40 8.08 2vxbB1 ALA 206 HA -0.14 0.00 0.38 -0.75 4.34 3.83 2vxbB1 ALA 206 HB3 -0.21 -0.01 0.04 -0.04 1.41 1.19 2vxbB1 LEU 207 H -0.00 0.36 -0.39 -0.55 8.37 7.80 2vxbB1 LEU 207 HA 0.01 0.23 0.63 -0.75 4.35 4.46 2vxbB1 LEU 207 HB2 0.04 0.06 0.07 -0.04 1.64 1.77 2vxbB1 LEU 207 HB3 0.01 -0.22 0.08 -0.04 1.64 1.48 2vxbB1 LEU 207 HG -0.04 0.07 -0.00 -0.04 1.64 1.62 2vxbB1 LEU 207 HD13 -0.04 -0.05 -0.14 -0.04 0.93 0.66 2vxbB1 LEU 207 HD23 -0.06 0.04 0.02 -0.04 0.89 0.85 2vxbB1 GLY 208 H 0.06 0.48 -0.51 -0.55 8.43 7.91 2vxbB1 GLY 208 HA2 0.14 0.09 0.24 -0.51 4.01 3.98 2vxbB1 GLY 208 HA3 0.16 -0.02 0.45 -0.51 4.01 4.09 2vxbB1 ALA 209 H 0.06 0.36 -0.03 -0.55 8.40 8.24 2vxbB1 ALA 209 HA -0.04 0.25 0.76 -0.75 4.34 4.56 2vxbB1 ALA 209 HB3 0.08 -0.02 -0.14 -0.04 1.41 1.29 2vxbB1 ASP 210 H -0.01 0.61 0.27 -0.55 8.40 8.72 2vxbB1 ASP 210 HA 0.07 0.11 0.86 -0.75 4.63 4.91 2vxbB1 ASP 210 HB2 0.00 -0.01 0.17 -0.04 2.71 2.84 2vxbB1 ASP 210 HB3 0.04 0.04 0.12 -0.04 2.70 2.86 2vxbB1 VAL 211 H 0.05 0.61 0.21 -0.55 8.24 8.57 2vxbB1 VAL 211 HA 0.07 0.34 1.13 -0.75 4.13 4.92 2vxbB1 VAL 211 HB 0.08 -0.03 -0.04 -0.04 2.12 2.08 2vxbB1 VAL 211 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.81 2vxbB1 VAL 211 HG23 0.10 0.00 -0.45 -0.04 0.95 0.57 2vxbB1 GLU 212 H 0.07 0.66 0.39 -0.55 8.60 9.17 2vxbB1 GLU 212 HA 0.06 0.17 1.20 -0.75 4.29 4.96 2vxbB1 GLU 212 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 2vxbB1 GLU 212 HB3 0.04 -0.03 0.15 -0.04 1.99 2.12 2vxbB1 GLU 212 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 2vxbB1 GLU 212 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 2vxbB1 ILE 213 H 0.07 1.07 0.42 -0.55 8.25 9.25 2vxbB1 ILE 213 HA 0.14 0.27 0.98 -0.75 4.18 4.81 2vxbB1 ILE 213 HB 0.05 -0.03 0.27 -0.04 1.89 2.14 2vxbB1 ILE 213 HG12 0.05 -0.05 -0.08 -0.04 1.49 1.37 2vxbB1 ILE 213 HG13 0.07 0.09 -0.00 -0.04 1.21 1.32 2vxbB1 ILE 213 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.91 2vxbB1 ILE 213 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 2vxbB1 ARG 214 H 0.09 0.50 0.32 -0.55 8.46 8.82 2vxbB1 ARG 214 HA 0.04 0.18 0.81 -0.75 4.34 4.62 2vxbB1 ARG 214 HB2 0.02 -0.02 -0.12 -0.04 1.90 1.75 2vxbB1 ARG 214 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 2vxbB1 ARG 214 HG2 0.04 0.10 -0.49 -0.04 1.67 1.27 2vxbB1 ARG 214 HG3 0.04 0.05 -0.47 -0.04 1.67 1.26 2vxbB1 ARG 214 HD2 0.02 -0.02 -0.11 -0.04 3.22 3.07 2vxbB1 ARG 214 HD3 0.02 0.12 -0.07 -0.04 3.22 3.25 2vxbB1 PRO 215 HA 0.02 0.12 0.58 -0.51 4.44 4.65 2vxbB1 PRO 215 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.19 2vxbB1 PRO 215 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 2vxbB1 PRO 215 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 2vxbB1 PRO 215 HG3 0.02 0.08 0.00 -0.04 2.03 2.10 2vxbB1 PRO 215 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 2vxbB1 PRO 215 HD3 0.02 0.19 0.23 -0.04 3.65 4.05 2vxbB1 ASN 216 H 0.01 0.29 0.00 -0.55 8.53 8.28 2vxbB1 ASN 216 HA -0.02 0.13 0.61 -0.75 4.76 4.72 2vxbB1 ASN 216 HB2 -0.02 -0.12 0.04 -0.04 2.88 2.73 2vxbB1 ASN 216 HB3 -0.01 0.13 -0.15 -0.04 2.79 2.71 2vxbB1 ASN 216 HD21 0.01 0.07 -0.07 -0.04 7.03 7.00 2vxbB1 ASN 216 HD22 -0.00 -0.12 -0.07 -0.04 7.74 7.51 2vxbB1 VAL 217 H -0.05 0.16 0.08 -0.55 8.24 7.88 2vxbB1 VAL 217 HA -0.03 0.15 0.36 -0.75 4.13 3.85 2vxbB1 VAL 217 HB -0.10 -0.10 0.06 -0.04 2.12 1.94 2vxbB1 VAL 217 HG13 -0.06 0.00 -0.10 -0.04 0.97 0.78 2vxbB1 VAL 217 HG23 -0.07 0.04 0.02 -0.04 0.95 0.90 2vxbB1 ALA 218 H -0.05 0.03 -0.17 -0.55 8.40 7.67 2vxbB1 ALA 218 HA 0.02 0.01 0.22 -0.75 4.34 3.83 2vxbB1 ALA 218 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 2vxbB1 HIS 219 H -0.14 -0.03 -0.39 -0.55 8.41 7.31 2vxbB1 HIS 219 HA -0.01 0.01 0.16 -0.75 4.63 4.04 2vxbB1 HIS 219 HB2 -0.01 0.14 -0.37 -0.04 3.26 2.98 2vxbB1 HIS 219 HB3 -0.01 0.01 0.16 -0.04 3.20 3.31 2vxbB1 HIS 219 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.95 2vxbB1 HIS 219 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 2vxbB1 LEU 220 H 0.02 0.45 -0.44 -0.55 8.37 7.85 2vxbB1 LEU 220 HA 0.03 0.00 0.40 -0.75 4.35 4.04 2vxbB1 LEU 220 HB2 0.01 0.04 0.07 -0.04 1.64 1.72 2vxbB1 LEU 220 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 2vxbB1 LEU 220 HG 0.02 0.11 -0.00 -0.04 1.64 1.74 2vxbB1 LEU 220 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 2vxbB1 LEU 220 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.80 2vxbB1 GLU 221 H 0.01 0.04 0.16 -0.55 8.60 8.27 2vxbB1 GLU 221 HA 0.00 0.08 0.46 -0.75 4.29 4.08 2vxbB1 CYS 222 H -0.01 0.24 0.19 -0.55 8.50 8.37 2vxbB1 CYS 222 HA -0.02 0.08 0.82 -0.75 4.58 4.71 2vxbB1 CYS 222 HB2 -0.03 0.14 -0.42 -0.04 2.97 2.62 2vxbB1 CYS 222 HB3 -0.04 0.08 -0.11 -0.04 2.97 2.86 2vxbB1 ASP 223 H -0.03 0.41 0.32 -0.55 8.40 8.55 2vxbB1 ASP 223 HA -0.03 0.17 0.94 -0.75 4.63 4.95 2vxbB1 ASP 223 HB2 -0.02 0.07 0.38 -0.04 2.71 3.10 2vxbB1 ASP 223 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 2vxbB1 LEU 224 H -0.07 0.26 0.26 -0.55 8.37 8.27 2vxbB1 LEU 224 HA -0.17 0.19 0.50 -0.75 4.35 4.13 2vxbB1 LEU 224 HB2 -0.14 0.02 -0.52 -0.04 1.64 0.97 2vxbB1 LEU 224 HB3 -0.19 -0.09 -0.16 -0.04 1.64 1.15 2vxbB1 LEU 224 HG -0.67 -0.09 -0.14 -0.04 1.64 0.69 2vxbB1 LEU 224 HD13 -0.63 -0.04 -0.18 -0.04 0.93 0.04 2vxbB1 LEU 224 HD23 -0.30 0.03 -0.03 -0.04 0.89 0.55 2vxbB1 ILE 225 H -0.20 0.69 0.25 -0.55 8.25 8.44 2vxbB1 ILE 225 HA -0.12 0.22 1.16 -0.75 4.18 4.69 2vxbB1 ILE 225 HB -0.14 -0.06 -0.04 -0.04 1.89 1.61 2vxbB1 ILE 225 HG12 -0.08 0.06 -0.06 -0.04 1.49 1.37 2vxbB1 ILE 225 HG13 -0.09 -0.04 -0.30 -0.04 1.21 0.73 2vxbB1 ILE 225 HG23 -0.13 -0.00 -0.15 -0.04 0.93 0.60 2vxbB1 ILE 225 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.62 2vxbB1 LEU 226 H -0.20 0.82 0.36 -0.55 8.37 8.80 2vxbB1 LEU 226 HA -0.30 0.33 1.08 -0.75 4.35 4.71 2vxbB1 LEU 226 HB2 -0.14 0.03 -0.07 -0.04 1.64 1.42 2vxbB1 LEU 226 HB3 -0.85 -0.07 -0.12 -0.04 1.64 0.56 2vxbB1 LEU 226 HG -0.16 0.04 -0.25 -0.04 1.64 1.22 2vxbB1 LEU 226 HD13 0.30 -0.00 -0.20 -0.04 0.93 0.98 2vxbB1 LEU 226 HD23 -0.04 0.03 -0.24 -0.04 0.89 0.59 2vxbB1 THR 227 H -0.30 0.50 0.34 -0.55 8.28 8.28 2vxbB1 THR 227 HA -0.49 0.29 0.92 -0.75 4.39 4.36 2vxbB1 THR 227 HB -0.14 -0.29 0.24 -0.04 4.32 4.09 2vxbB1 THR 227 HG23 -0.16 0.03 -0.14 -0.04 1.22 0.91 2vxbB1 MET 228 H -0.10 0.28 0.23 -0.55 8.47 8.33 2vxbB1 MET 228 HA -0.01 0.10 0.75 -0.75 4.52 4.61 2vxbB1 MET 228 HB2 0.05 -0.00 0.05 -0.04 2.15 2.21 2vxbB1 MET 228 HB3 0.08 0.02 0.13 -0.04 2.03 2.21 2vxbB1 MET 228 HG2 0.21 0.02 0.09 -0.04 2.63 2.92 2vxbB1 MET 228 HG3 0.19 0.03 0.06 -0.04 2.56 2.79 2vxbB1 MET 228 HE3 0.17 -0.01 -0.02 -0.04 2.10 2.20 2vxbB1 ASP 229 H -0.07 -0.14 0.04 -0.55 8.40 7.68 2vxbB1 ASP 229 HA -0.06 0.01 0.10 -0.75 4.63 3.92 2vxbB1 ASP 229 HB2 -0.02 0.32 0.68 -0.04 2.71 3.65 2vxbB1 ASP 229 HB3 -0.02 0.00 0.27 -0.04 2.70 2.91 2vxbB1 GLY 230 H -0.04 -0.07 0.09 -0.55 8.43 7.86 2vxbB1 GLY 230 HA2 -0.01 0.11 0.23 -0.51 4.01 3.83 2vxbB1 GLY 230 HA3 -0.02 0.10 0.22 -0.51 4.01 3.80 2vxbB1 THR 236 HA -0.06 -0.04 0.14 -0.75 4.39 3.67 2vxbB1 ASN 237 H -0.06 0.12 -0.02 -0.55 8.53 8.02 2vxbB1 ASN 237 HA -0.04 -0.00 0.28 -0.75 4.76 4.25 2vxbB1 CYS 238 H -0.06 -0.05 0.10 -0.55 8.50 7.94 2vxbB1 CYS 238 HA -0.05 0.33 0.92 -0.75 4.58 5.02 2vxbB1 CYS 238 HB2 -0.09 -0.13 -0.10 -0.04 2.97 2.60 2vxbB1 CYS 238 HB3 -0.10 0.02 -0.29 -0.04 2.97 2.56 2vxbB1 PRO 239 HA -0.09 -0.24 0.37 -0.51 4.44 3.97 2vxbB1 PRO 239 HB2 -0.08 -0.16 0.23 -0.04 2.28 2.22 2vxbB1 PRO 239 HB3 -0.06 0.04 0.09 -0.04 2.02 2.04 2vxbB1 PRO 239 HG2 -0.13 0.12 -0.05 -0.04 2.03 1.94 2vxbB1 PRO 239 HG3 -0.07 0.04 0.07 -0.04 2.03 2.03 2vxbB1 PRO 239 HD2 -0.13 0.10 0.25 -0.04 3.68 3.85 2vxbB1 PRO 239 HD3 -0.07 0.19 0.27 -0.04 3.65 4.00 2vxbB1 VAL 240 H -0.11 0.11 0.16 -0.55 8.24 7.85 2vxbB1 VAL 240 HA -0.18 0.30 0.71 -0.75 4.13 4.20 2vxbB1 VAL 240 HB -0.10 -0.01 0.01 -0.04 2.12 1.98 2vxbB1 VAL 240 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.72 2vxbB1 VAL 240 HG23 -0.10 -0.01 -0.07 -0.04 0.95 0.73 2vxbB1 VAL 241 H -0.22 0.40 0.38 -0.55 8.24 8.25 2vxbB1 VAL 241 HA -0.14 0.03 0.57 -0.75 4.13 3.84 2vxbB1 VAL 241 HB -0.53 0.13 -0.35 -0.04 2.12 1.33 2vxbB1 VAL 241 HG13 -0.69 0.04 -0.22 -0.04 0.97 0.07 2vxbB1 VAL 241 HG23 -0.29 -0.03 0.11 -0.04 0.95 0.70 2vxbB1 ASP 242 H -0.01 0.08 0.19 -0.55 8.40 8.12 2vxbB1 ASP 242 HA -0.10 0.42 1.01 -0.75 4.63 5.20 2vxbB1 ASP 242 HB2 -0.03 0.04 0.21 -0.04 2.71 2.89 2vxbB1 ASP 242 HB3 -0.04 0.08 0.05 -0.04 2.70 2.75 2vxbB1 PRO 243 HA -0.01 0.09 0.34 -0.51 4.44 4.35 2vxbB1 PRO 243 HB2 -0.23 0.02 0.02 -0.04 2.28 2.05 2vxbB1 PRO 243 HB3 -1.24 0.06 0.09 -0.04 2.02 0.89 2vxbB1 PRO 243 HG2 -0.18 0.06 0.11 -0.04 2.03 1.98 2vxbB1 PRO 243 HG3 -0.25 0.06 0.04 -0.04 2.03 1.84 2vxbB1 PRO 243 HD2 -0.06 0.09 0.26 -0.04 3.68 3.93 2vxbB1 PRO 243 HD3 -0.10 0.50 0.39 -0.04 3.65 4.39 2vxbB1 GLU 244 H 0.03 0.15 -0.29 -0.55 8.60 7.94 2vxbB1 GLU 244 HA 0.05 0.07 0.44 -0.75 4.29 4.10 2vxbB1 GLU 244 HB2 0.07 0.01 0.03 -0.04 2.09 2.15 2vxbB1 GLU 244 HB3 0.05 -0.00 0.02 -0.04 1.99 2.01 2vxbB1 GLU 244 HG2 0.02 0.01 0.05 -0.04 2.34 2.37 2vxbB1 GLU 244 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 2vxbB1 TRP 245 H 0.26 0.37 -0.23 -0.55 7.97 7.83 2vxbB1 TRP 245 HA -0.00 0.01 0.41 -0.75 4.62 4.29 2vxbB1 TRP 245 HB2 -0.02 -0.08 0.12 -0.04 3.23 3.21 2vxbB1 TRP 245 HB3 -0.02 0.20 0.06 -0.04 3.23 3.43 2vxbB1 TRP 245 HD1 -0.01 0.01 -0.03 -0.04 7.22 7.15 2vxbB1 TRP 245 HE1 -0.01 -0.02 -0.09 -0.04 10.20 10.03 2vxbB1 TRP 245 HE3 0.02 -0.02 -0.30 -0.04 7.59 7.25 2vxbB1 TRP 245 HZ2 -0.00 -0.09 -0.05 -0.04 7.44 7.26 2vxbB1 TRP 245 HZ3 0.03 0.05 -0.15 -0.04 7.13 7.02 2vxbB1 TRP 245 HH2 0.01 0.09 -0.10 -0.04 7.19 7.15 2vxbB1 ILE 246 H 0.31 0.20 -0.28 -0.55 8.25 7.92 2vxbB1 ILE 246 HA -0.04 0.07 0.33 -0.75 4.18 3.79 2vxbB1 ILE 246 HB 0.19 0.18 0.16 -0.04 1.89 2.38 2vxbB1 ILE 246 HG23 0.19 0.01 -0.16 -0.04 0.93 0.93 2vxbB1 VAL 247 H 0.04 0.33 -0.19 -0.55 8.24 7.87 2vxbB1 VAL 247 HA -0.05 0.06 0.35 -0.75 4.13 3.74 2vxbB1 VAL 247 HB 0.01 0.04 0.13 -0.04 2.12 2.27 2vxbB1 VAL 247 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 2vxbB1 VAL 247 HG23 0.08 0.05 0.04 -0.04 0.95 1.09 2vxbB1 GLU 248 H -0.10 0.54 -0.07 -0.55 8.60 8.42 2vxbB1 GLU 248 HA -0.12 -0.05 0.45 -0.75 4.29 3.82 2vxbB1 GLU 248 HB2 -0.30 0.17 0.14 -0.04 2.09 2.06 2vxbB1 GLU 248 HB3 -0.18 -0.01 -0.01 -0.04 1.99 1.75 2vxbB1 GLU 248 HG2 -0.03 0.14 0.08 -0.04 2.34 2.48 2vxbB1 GLU 248 HG3 -0.03 -0.00 -0.01 -0.04 2.34 2.26 2vxbB1 CYS 249 H -0.48 0.53 -0.15 -0.55 8.50 7.85 2vxbB1 CYS 249 HA -0.32 0.05 0.52 -0.75 4.58 4.07 2vxbB1 CYS 249 HB2 -0.45 0.13 0.18 -0.04 2.97 2.79 2vxbB1 CYS 249 HB3 -0.33 0.05 0.06 -0.04 2.97 2.71 2vxbB1 LEU 250 H -0.17 0.40 -0.18 -0.55 8.37 7.88 2vxbB1 LEU 250 HA -0.12 0.11 0.33 -0.75 4.35 3.92 2vxbB1 LEU 250 HB2 -0.10 0.03 0.19 -0.04 1.64 1.72 2vxbB1 LEU 250 HB3 -0.11 -0.03 -0.06 -0.04 1.64 1.40 2vxbB1 LEU 250 HG -0.11 0.12 -0.06 -0.04 1.64 1.54 2vxbB1 LEU 250 HD13 -0.30 -0.06 -0.08 -0.04 0.93 0.45 2vxbB1 LEU 250 HD23 -0.16 0.02 -0.07 -0.04 0.89 0.63 2vxbB1 ILE 251 H -0.10 0.63 -0.03 -0.55 8.25 8.20 2vxbB1 ILE 251 HA -0.05 0.07 0.30 -0.75 4.18 3.74 2vxbB1 ILE 251 HB -0.09 0.02 0.03 -0.04 1.89 1.81 2vxbB1 ILE 251 HG23 -0.11 -0.05 -0.39 -0.04 0.93 0.34 2vxbB1 SER 252 H -0.13 0.49 -0.27 -0.55 8.46 8.01 2vxbB1 SER 252 HA -0.09 0.13 0.64 -0.75 4.49 4.42 2vxbB1 SER 252 HB2 -0.10 -0.04 0.02 -0.04 3.95 3.80 2vxbB1 SER 252 HB3 -0.12 -0.14 -0.03 -0.04 3.93 3.60 2vxbB1 GLN 253 H -0.10 0.24 -0.38 -0.55 8.47 7.68 2vxbB1 GLN 253 HA -0.08 0.10 0.38 -0.75 4.36 4.01 2vxbB1 GLN 253 HB2 -0.06 0.02 -0.09 -0.04 2.15 1.98 2vxbB1 GLN 253 HB3 -0.05 -0.04 0.28 -0.04 2.02 2.17 2vxbB1 GLN 253 HG2 -0.06 0.03 -0.02 -0.04 2.40 2.31 2vxbB1 GLN 253 HG3 -0.05 -0.06 0.09 -0.04 2.39 2.33 2vxbB1 GLN 253 HE21 -0.08 -0.03 0.03 -0.04 6.97 6.84 2vxbB1 GLN 253 HE22 -0.08 0.31 0.16 -0.04 7.69 8.04 2vxbB1 SER 254 H -0.13 0.26 -0.03 -0.55 8.46 8.01 2vxbB1 SER 254 HA -0.05 0.17 0.61 -0.75 4.49 4.46 2vxbB1 SER 254 HB2 -0.05 -0.06 0.01 -0.04 3.95 3.81 2vxbB1 SER 254 HB3 -0.06 0.21 -0.16 -0.04 3.93 3.87 2vxbB1 ASP 255 H -0.02 0.26 0.08 -0.55 8.40 8.17 2vxbB1 ASP 255 HA -0.09 0.08 0.76 -0.75 4.63 4.63 2vxbB1 ASP 255 HB2 0.06 0.31 0.04 -0.04 2.71 3.08 2vxbB1 ASP 255 HB3 0.05 0.01 0.21 -0.04 2.70 2.93 2vxbB1 ILE 256 H -0.30 0.21 -0.00 -0.55 8.25 7.60 2vxbB1 ILE 256 HA -0.03 0.16 0.18 -0.75 4.18 3.74 2vxbB1 ILE 256 HB -0.08 0.01 -0.01 -0.04 1.89 1.77 2vxbB1 ILE 256 HG12 -0.98 0.03 -0.01 -0.04 1.49 0.49 2vxbB1 ILE 256 HG13 0.18 0.07 -0.34 -0.04 1.21 1.07 2vxbB1 ILE 256 HG23 -0.28 0.02 -0.22 -0.04 0.93 0.41 2vxbB1 ILE 256 HD13 -0.07 -0.03 -0.06 -0.04 0.88 0.68 2vxbB1 SER 257 H 0.47 0.06 -0.22 -0.55 8.46 8.22 2vxbB1 SER 257 HA 0.28 0.05 0.40 -0.75 4.49 4.46 2vxbB1 SER 257 HB2 0.11 0.06 0.06 -0.04 3.95 4.13 2vxbB1 SER 257 HB3 0.47 -0.06 0.03 -0.04 3.93 4.32 2vxbB1 THR 258 H 0.11 0.25 -0.65 -0.55 8.28 7.45 2vxbB1 THR 258 HA 0.05 0.05 0.17 -0.75 4.39 3.91 2vxbB1 THR 258 HB 0.03 -0.04 0.05 -0.04 4.32 4.31 2vxbB1 THR 258 HG23 0.05 -0.02 0.04 -0.04 1.22 1.25