============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 31 0.840 96.578 23.325 -8.163 -99.200 -91.000 TRP 36 1.040 88.461 14.816 2.631 -99.200 -91.000 TRP6 36 1.020 86.847 13.598 1.378 -99.200 -91.000 TYR 37 0.840 85.154 21.956 3.880 -99.200 -91.000 HIS 39 0.900 75.922 20.724 7.480 -99.200 -91.000 HIS 40 0.900 77.016 15.619 13.252 -99.200 -91.000 TYR 50 0.840 94.644 22.258 7.752 -99.200 -91.000 PHE 63 1.000 86.483 12.213 12.118 -99.200 -91.000 TYR 87 0.840 81.897 12.699 7.539 -99.200 -91.000 TYR 88 0.840 78.753 18.125 1.822 -99.200 -91.000 TYR 92 0.840 94.768 26.823 -5.781 -99.200 -91.000 PHE 101 1.000 83.563 24.118 -1.438 -99.200 -91.000 PHE 122 1.000 50.428 13.349 25.988 -99.200 -91.000 PHE 143 1.000 61.143 5.079 16.886 -99.200 -91.000 TYR 144 0.840 69.369 1.770 16.152 -99.200 -91.000 TRP 152 1.040 45.983 5.524 16.255 -99.200 -91.000 TRP6 152 1.020 45.641 6.722 18.259 -99.200 -91.000 TYR 176 0.840 65.778 7.408 13.238 -99.200 -91.000 TYR 181 0.840 50.263 13.594 15.277 -99.200 -91.000 TRP 189 1.040 37.504 10.907 22.975 -99.200 -91.000 TRP6 189 1.020 37.823 12.648 24.532 -99.200 -91.000 HIS 192 0.900 33.670 4.640 18.039 -99.200 -91.000 TYR 195 0.840 38.352 6.549 19.760 -99.200 -91.000 HIS 201 0.900 61.287 -0.629 17.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ombB1 SER 2 HA 0.01 -0.04 0.16 -0.75 4.49 3.86 2ombB1 SER 2 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2ombB1 SER 2 HB3 0.01 -0.00 -0.08 -0.04 3.93 3.82 2ombB1 ALA 3 H 0.02 0.08 0.06 -0.55 8.40 8.02 2ombB1 ALA 3 HA 0.04 0.14 0.67 -0.75 4.34 4.44 2ombB1 ALA 3 HB3 0.05 0.00 0.04 -0.04 1.41 1.45 2ombB1 LEU 4 H 0.02 0.29 0.05 -0.55 8.37 8.19 2ombB1 LEU 4 HA 0.01 0.11 0.45 -0.75 4.35 4.17 2ombB1 LEU 4 HB2 -0.02 -0.14 -0.02 -0.04 1.64 1.41 2ombB1 LEU 4 HB3 -0.02 0.23 -0.04 -0.04 1.64 1.76 2ombB1 LEU 4 HG -0.03 0.04 -0.10 -0.04 1.64 1.51 2ombB1 LEU 4 HD13 -0.12 -0.03 -0.33 -0.04 0.93 0.41 2ombB1 LEU 4 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2ombB1 PRO 5 HA 0.05 0.03 0.62 -0.51 4.44 4.63 2ombB1 PRO 5 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 2ombB1 PRO 5 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2ombB1 PRO 5 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2ombB1 PRO 5 HG3 0.03 0.09 0.03 -0.04 2.03 2.14 2ombB1 PRO 5 HD2 0.03 -0.01 0.13 -0.04 3.68 3.79 2ombB1 PRO 5 HD3 0.03 0.33 0.33 -0.04 3.65 4.30 2ombB1 GLN 6 H 0.06 0.21 0.26 -0.55 8.47 8.45 2ombB1 GLN 6 HA 0.11 0.39 0.94 -0.75 4.36 5.04 2ombB1 GLN 6 HB2 0.06 -0.01 -0.10 -0.04 2.15 2.06 2ombB1 GLN 6 HB3 0.13 0.11 -0.06 -0.04 2.02 2.15 2ombB1 GLN 6 HG2 0.16 0.18 0.01 -0.04 2.40 2.72 2ombB1 GLN 6 HG3 0.06 -0.03 -0.15 -0.04 2.39 2.23 2ombB1 GLN 6 HE21 0.26 -0.09 -0.14 -0.04 6.97 6.96 2ombB1 GLN 6 HE22 0.53 0.10 -0.17 -0.04 7.69 8.10 2ombB1 PRO 7 HA 0.04 0.01 0.56 -0.51 4.44 4.55 2ombB1 PRO 7 HB2 0.03 0.02 0.02 -0.04 2.28 2.32 2ombB1 PRO 7 HB3 0.04 0.02 0.15 -0.04 2.02 2.19 2ombB1 PRO 7 HG2 0.06 0.01 0.09 -0.04 2.03 2.15 2ombB1 PRO 7 HG3 0.04 -0.01 0.16 -0.04 2.03 2.18 2ombB1 PRO 7 HD2 0.13 0.16 0.26 -0.04 3.68 4.20 2ombB1 PRO 7 HD3 0.09 0.10 0.27 -0.04 3.65 4.07 2ombB1 ALA 8 H 0.03 0.09 0.26 -0.55 8.40 8.23 2ombB1 ALA 8 HA 0.03 0.22 0.45 -0.75 4.34 4.28 2ombB1 ALA 8 HB3 0.03 -0.01 0.17 -0.04 1.41 1.56 2ombB1 SER 9 H 0.03 0.05 -0.33 -0.55 8.46 7.67 2ombB1 SER 9 HA 0.04 0.05 0.53 -0.75 4.49 4.36 2ombB1 SER 9 HB2 0.04 0.11 0.09 -0.04 3.95 4.15 2ombB1 SER 9 HB3 0.04 0.17 0.05 -0.04 3.93 4.14 2ombB1 VAL 10 H 0.04 0.40 0.21 -0.55 8.24 8.33 2ombB1 VAL 10 HA 0.01 0.16 0.91 -0.75 4.13 4.46 2ombB1 VAL 10 HB -0.01 0.01 0.07 -0.04 2.12 2.14 2ombB1 VAL 10 HG13 0.00 0.02 -0.09 -0.04 0.97 0.86 2ombB1 VAL 10 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2ombB1 SER 11 H 0.01 0.27 0.23 -0.55 8.46 8.42 2ombB1 SER 11 HA 0.03 0.23 0.95 -0.75 4.49 4.94 2ombB1 SER 11 HB2 0.02 -0.04 0.06 -0.04 3.95 3.94 2ombB1 SER 11 HB3 0.03 0.06 0.13 -0.04 3.93 4.11 2ombB1 GLY 12 H 0.02 0.58 0.33 -0.55 8.43 8.82 2ombB1 GLY 12 HA2 0.00 0.13 0.67 -0.51 4.01 4.30 2ombB1 GLY 12 HA3 -0.01 0.02 0.25 -0.51 4.01 3.76 2ombB1 SER 13 H -0.00 0.14 0.15 -0.55 8.46 8.20 2ombB1 SER 13 HA 0.03 0.02 0.82 -0.75 4.49 4.60 2ombB1 SER 13 HB2 0.00 0.03 0.07 -0.04 3.95 4.01 2ombB1 SER 13 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 2ombB1 PRO 14 HA -0.01 0.11 0.25 -0.51 4.44 4.28 2ombB1 PRO 14 HB2 -0.01 0.01 -0.00 -0.04 2.28 2.24 2ombB1 PRO 14 HB3 -0.01 0.10 0.03 -0.04 2.02 2.10 2ombB1 PRO 14 HG2 -0.01 0.12 0.09 -0.04 2.03 2.19 2ombB1 PRO 14 HG3 0.01 0.11 -0.09 -0.04 2.03 2.02 2ombB1 PRO 14 HD2 0.01 0.17 0.16 -0.04 3.68 3.98 2ombB1 PRO 14 HD3 0.03 -0.15 0.18 -0.04 3.65 3.67 2ombB1 GLY 15 H -0.03 0.79 0.02 -0.55 8.43 8.66 2ombB1 GLY 15 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.77 2ombB1 GLY 15 HA3 -0.03 0.06 0.38 -0.51 4.01 3.91 2ombB1 GLN 16 H -0.03 0.43 -0.76 -0.55 8.47 7.57 2ombB1 GLN 16 HA -0.03 0.09 0.45 -0.75 4.36 4.10 2ombB1 GLN 16 HB2 -0.02 0.24 0.09 -0.04 2.15 2.42 2ombB1 GLN 16 HB3 -0.03 -0.16 0.16 -0.04 2.02 1.94 2ombB1 GLN 16 HG2 -0.02 0.09 0.02 -0.04 2.40 2.45 2ombB1 GLN 16 HG3 -0.02 -0.09 0.08 -0.04 2.39 2.33 2ombB1 GLN 16 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2ombB1 GLN 16 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2ombB1 SER 17 H -0.05 0.16 0.11 -0.55 8.46 8.13 2ombB1 SER 17 HA -0.09 0.22 0.87 -0.75 4.49 4.73 2ombB1 SER 17 HB2 -0.06 -0.09 0.07 -0.04 3.95 3.82 2ombB1 SER 17 HB3 -0.09 0.07 -0.05 -0.04 3.93 3.83 2ombB1 ILE 18 H -0.12 0.20 0.14 -0.55 8.25 7.93 2ombB1 ILE 18 HA -0.08 0.18 0.85 -0.75 4.18 4.38 2ombB1 ILE 18 HB -0.09 0.03 -0.04 -0.04 1.89 1.75 2ombB1 ILE 18 HG12 -0.10 0.02 -0.18 -0.04 1.49 1.18 2ombB1 ILE 18 HG13 -0.13 -0.01 -0.00 -0.04 1.21 1.03 2ombB1 ILE 18 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 2ombB1 ILE 18 HD13 -0.24 -0.04 -0.28 -0.04 0.88 0.28 2ombB1 THR 19 H -0.09 0.28 0.19 -0.55 8.28 8.11 2ombB1 THR 19 HA -0.20 0.26 1.03 -0.75 4.39 4.73 2ombB1 THR 19 HB -0.12 0.06 -0.10 -0.04 4.32 4.12 2ombB1 THR 19 HG23 -0.10 -0.01 -0.31 -0.04 1.22 0.75 2ombB1 ILE 20 H -0.31 1.05 0.36 -0.55 8.25 8.79 2ombB1 ILE 20 HA -0.04 0.16 1.11 -0.75 4.18 4.65 2ombB1 ILE 20 HB -0.25 -0.09 0.06 -0.04 1.89 1.58 2ombB1 ILE 20 HG12 -0.12 0.01 -0.33 -0.04 1.49 1.01 2ombB1 ILE 20 HG13 -0.30 0.01 -0.18 -0.04 1.21 0.70 2ombB1 ILE 20 HG23 0.13 0.04 -0.02 -0.04 0.93 1.05 2ombB1 ILE 20 HD13 -0.13 0.00 -0.11 -0.04 0.88 0.61 2ombB1 SER 21 H 0.07 0.13 0.20 -0.55 8.46 8.31 2ombB1 SER 21 HA 0.17 0.25 0.83 -0.75 4.49 4.98 2ombB1 SER 21 HB2 0.09 -0.01 0.01 -0.04 3.95 4.00 2ombB1 SER 21 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 2ombB1 CYS 22 H 0.27 0.71 0.29 -0.55 8.50 9.21 2ombB1 CYS 22 HA 0.13 0.22 0.81 -0.75 4.58 4.99 2ombB1 CYS 22 HB2 0.15 -0.03 -0.11 -0.04 2.97 2.94 2ombB1 CYS 22 HB3 0.17 -0.15 0.20 -0.04 2.97 3.16 2ombB1 THR 23 H 0.08 0.45 0.10 -0.55 8.28 8.36 2ombB1 THR 23 HA 0.05 -0.06 0.44 -0.75 4.39 4.07 2ombB1 THR 23 HB 0.04 0.05 0.18 -0.04 4.32 4.55 2ombB1 THR 23 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23 2ombB1 GLY 24 H 0.03 0.15 0.29 -0.55 8.43 8.36 2ombB1 GLY 24 HA2 0.02 0.08 0.56 -0.51 4.01 4.16 2ombB1 GLY 24 HA3 0.02 -0.04 0.49 -0.51 4.01 3.98 2ombB1 THR 25 H 0.03 0.06 0.22 -0.55 8.28 8.04 2ombB1 THR 25 HA 0.02 0.24 0.72 -0.75 4.39 4.61 2ombB1 THR 25 HB 0.02 0.01 0.21 -0.04 4.32 4.51 2ombB1 THR 25 HG23 0.02 0.07 -0.24 -0.04 1.22 1.03 2ombB1 SER 26 H 0.01 0.18 0.15 -0.55 8.46 8.25 2ombB1 SER 26 HA -0.01 0.41 0.45 -0.75 4.49 4.58 2ombB1 SER 26 HB2 -0.02 0.10 0.08 -0.04 3.95 4.07 2ombB1 SER 26 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 2ombB1 SER 27 H 0.03 -0.05 -0.19 -0.55 8.46 7.70 2ombB1 SER 27 HA 0.07 0.19 0.44 -0.75 4.49 4.44 2ombB1 SER 27 HB2 0.05 -0.03 -0.02 -0.04 3.95 3.91 2ombB1 SER 27 HB3 0.08 -0.07 0.01 -0.04 3.93 3.91 2ombB1 ASP 28 H 0.07 -0.09 -0.49 -0.55 8.40 7.35 2ombB1 ASP 28 HA 0.25 0.41 0.92 -0.75 4.63 5.45 2ombB1 ASP 28 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2ombB1 ASP 28 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 2ombB1 VAL 29 H 0.05 0.06 0.09 -0.55 8.24 7.88 2ombB1 VAL 29 HA 0.05 0.01 0.29 -0.75 4.13 3.73 2ombB1 VAL 29 HB 0.03 -0.10 0.12 -0.04 2.12 2.13 2ombB1 VAL 29 HG13 0.05 0.02 -0.62 -0.04 0.97 0.37 2ombB1 VAL 29 HG23 0.01 0.05 -0.01 -0.04 0.95 0.96 2ombB1 GLY 30 H 0.03 0.47 -0.08 -0.55 8.43 8.30 2ombB1 GLY 30 HA2 0.00 0.15 0.71 -0.51 4.01 4.37 2ombB1 GLY 30 HA3 -0.00 -0.09 0.23 -0.51 4.01 3.64 2ombB1 GLY 31 H -0.02 0.12 -0.24 -0.55 8.43 7.75 2ombB1 GLY 31 HA2 -0.28 0.04 0.70 -0.51 4.01 3.97 2ombB1 GLY 31 HA3 -0.35 0.10 0.13 -0.51 4.01 3.39 2ombB1 TYR 32 H 0.07 0.29 0.17 -0.55 8.29 8.27 2ombB1 TYR 32 HA -0.05 0.15 0.68 -0.75 4.56 4.58 2ombB1 TYR 32 HB2 -0.05 -0.09 -0.13 -0.04 3.06 2.75 2ombB1 TYR 32 HB3 -0.20 -0.05 0.02 -0.04 2.98 2.71 2ombB1 TYR 32 HD2 -0.06 0.04 -0.15 -0.04 7.15 6.94 2ombB1 TYR 32 HE2 0.09 0.22 -0.10 -0.04 6.85 7.01 2ombB1 ASP 33 H 0.06 0.21 0.01 -0.55 8.40 8.14 2ombB1 ASP 33 HA 0.05 0.20 0.81 -0.75 4.63 4.93 2ombB1 ASP 33 HB2 0.02 0.00 0.24 -0.04 2.71 2.94 2ombB1 ASP 33 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 2ombB1 LEU 34 H 0.08 0.36 -0.42 -0.55 8.37 7.84 2ombB1 LEU 34 HA 0.04 0.12 0.81 -0.75 4.35 4.57 2ombB1 LEU 34 HB2 0.03 0.01 0.05 -0.04 1.64 1.69 2ombB1 LEU 34 HB3 0.04 0.01 0.22 -0.04 1.64 1.87 2ombB1 LEU 34 HG -0.06 -0.08 -0.51 -0.04 1.64 0.95 2ombB1 LEU 34 HD13 -0.52 0.02 -0.02 -0.04 0.93 0.37 2ombB1 LEU 34 HD23 -0.01 0.02 0.09 -0.04 0.89 0.95 2ombB1 VAL 35 H 0.04 0.08 0.02 -0.55 8.24 7.83 2ombB1 VAL 35 HA -0.08 0.41 1.09 -0.75 4.13 4.80 2ombB1 VAL 35 HB -0.14 0.14 0.15 -0.04 2.12 2.22 2ombB1 VAL 35 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 2ombB1 VAL 35 HG23 0.11 -0.04 -0.19 -0.04 0.95 0.78 2ombB1 SER 36 H -0.26 0.53 0.36 -0.55 8.46 8.54 2ombB1 SER 36 HA -0.05 0.21 0.68 -0.75 4.49 4.57 2ombB1 SER 36 HB2 -0.22 -0.08 -0.01 -0.04 3.95 3.60 2ombB1 SER 36 HB3 -0.35 0.16 0.13 -0.04 3.93 3.82 2ombB1 TRP 37 H 0.01 0.42 0.33 -0.55 7.97 8.18 2ombB1 TRP 37 HA -0.02 0.45 1.24 -0.75 4.62 5.54 2ombB1 TRP 37 HB2 -0.01 -0.08 0.03 -0.04 3.23 3.12 2ombB1 TRP 37 HB3 0.11 0.06 0.03 -0.04 3.23 3.38 2ombB1 TRP 37 HD1 -0.02 -0.02 -0.29 -0.04 7.22 6.85 2ombB1 TRP 37 HE1 0.01 -0.02 -0.20 -0.04 10.20 9.95 2ombB1 TRP 37 HE3 0.17 0.07 -0.24 -0.04 7.59 7.55 2ombB1 TRP 37 HZ2 0.03 -0.02 -0.48 -0.04 7.44 6.93 2ombB1 TRP 37 HZ3 0.08 0.02 -0.27 -0.04 7.13 6.91 2ombB1 TRP 37 HH2 0.04 0.06 -0.49 -0.04 7.19 6.76 2ombB1 TYR 38 H 0.43 0.63 0.42 -0.55 8.29 9.22 2ombB1 TYR 38 HA 0.14 0.29 1.17 -0.75 4.56 5.40 2ombB1 TYR 38 HB2 0.18 -0.08 -0.01 -0.04 3.06 3.12 2ombB1 TYR 38 HB3 0.06 0.04 -0.03 -0.04 2.98 3.01 2ombB1 TYR 38 HD2 0.12 0.00 -0.30 -0.04 7.15 6.94 2ombB1 TYR 38 HE2 0.06 -0.01 -0.22 -0.04 6.85 6.64 2ombB1 GLN 39 H 0.11 0.57 0.37 -0.55 8.47 8.98 2ombB1 GLN 39 HA -0.43 0.27 1.04 -0.75 4.36 4.49 2ombB1 GLN 39 HB2 -0.08 -0.02 -0.03 -0.04 2.15 1.98 2ombB1 GLN 39 HB3 -0.11 -0.06 0.13 -0.04 2.02 1.94 2ombB1 GLN 39 HG2 -0.43 -0.01 -0.30 -0.04 2.40 1.62 2ombB1 GLN 39 HG3 -0.76 0.06 -0.06 -0.04 2.39 1.59 2ombB1 GLN 39 HE21 0.31 -0.10 -0.22 -0.04 6.97 6.92 2ombB1 GLN 39 HE22 0.31 0.14 -0.15 -0.04 7.69 7.94 2ombB1 HIS 40 H -0.16 0.76 0.29 -0.55 8.41 8.75 2ombB1 HIS 40 HA -0.07 0.16 0.88 -0.75 4.63 4.84 2ombB1 HIS 40 HB2 0.01 -0.04 -0.20 -0.04 3.26 2.99 2ombB1 HIS 40 HB3 0.12 0.00 0.02 -0.04 3.20 3.30 2ombB1 HIS 40 HD2 -0.01 -0.04 -0.48 -0.04 6.97 6.40 2ombB1 HIS 40 HE1 -0.02 -0.07 -0.06 -0.04 7.75 7.57 2ombB1 HIS 41 H -0.07 0.22 -0.04 -0.55 8.41 7.97 2ombB1 HIS 41 HA -0.15 0.17 0.81 -0.75 4.63 4.70 2ombB1 HIS 41 HB2 -0.07 -0.09 0.14 -0.04 3.26 3.20 2ombB1 HIS 41 HB3 -0.09 0.10 0.04 -0.04 3.20 3.22 2ombB1 HIS 41 HD2 -0.02 0.14 0.21 -0.04 6.97 7.26 2ombB1 HIS 41 HE1 0.05 -0.13 -0.09 -0.04 7.75 7.53 2ombB1 PRO 42 HA -0.37 -0.03 0.36 -0.51 4.44 3.90 2ombB1 PRO 42 HB2 -0.05 0.03 0.08 -0.04 2.28 2.31 2ombB1 PRO 42 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2ombB1 PRO 42 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2ombB1 PRO 42 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 2ombB1 PRO 42 HD2 -0.03 0.12 0.22 -0.04 3.68 3.96 2ombB1 PRO 42 HD3 -0.13 0.29 0.22 -0.04 3.65 3.99 2ombB1 GLY 43 H 0.04 0.12 0.14 -0.55 8.43 8.18 2ombB1 GLY 43 HA2 0.02 -0.05 0.39 -0.51 4.01 3.86 2ombB1 GLY 43 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 2ombB1 GLY 44 H -0.02 0.74 -0.20 -0.55 8.43 8.40 2ombB1 GLY 44 HA2 0.06 0.13 0.80 -0.51 4.01 4.48 2ombB1 GLY 44 HA3 0.08 0.02 0.30 -0.51 4.01 3.89 2ombB1 ALA 45 H 0.07 0.10 0.14 -0.55 8.40 8.17 2ombB1 ALA 45 HA 0.02 0.13 0.64 -0.75 4.34 4.38 2ombB1 ALA 45 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2ombB1 PRO 46 HA 0.10 0.16 0.49 -0.51 4.44 4.68 2ombB1 PRO 46 HB2 -0.10 -0.03 -0.06 -0.04 2.28 2.05 2ombB1 PRO 46 HB3 -0.09 -0.00 -0.05 -0.04 2.02 1.83 2ombB1 PRO 46 HG2 -0.39 0.01 0.01 -0.04 2.03 1.62 2ombB1 PRO 46 HG3 -0.72 0.04 -0.00 -0.04 2.03 1.31 2ombB1 PRO 46 HD2 -0.14 0.06 0.17 -0.04 3.68 3.73 2ombB1 PRO 46 HD3 -0.20 0.21 0.25 -0.04 3.65 3.87 2ombB1 LYS 47 H 0.08 0.65 0.40 -0.55 8.42 8.99 2ombB1 LYS 47 HA 0.07 0.16 0.85 -0.75 4.32 4.64 2ombB1 LYS 47 HB2 0.03 0.09 0.09 -0.04 1.87 2.03 2ombB1 LYS 47 HB3 -0.01 -0.12 0.06 -0.04 1.79 1.69 2ombB1 LYS 47 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2ombB1 LYS 47 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 2ombB1 LYS 47 HD2 -0.08 -0.04 -0.13 -0.04 1.69 1.40 2ombB1 LYS 47 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2ombB1 LYS 47 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 2ombB1 LYS 47 HE3 0.00 0.03 -0.04 -0.04 2.99 2.94 2ombB1 LEU 48 H 0.09 0.20 0.08 -0.55 8.37 8.19 2ombB1 LEU 48 HA 0.07 0.19 0.86 -0.75 4.35 4.72 2ombB1 LEU 48 HB2 0.18 0.01 0.01 -0.04 1.64 1.80 2ombB1 LEU 48 HB3 0.09 -0.02 0.15 -0.04 1.64 1.83 2ombB1 LEU 48 HG 0.14 -0.02 -0.39 -0.04 1.64 1.34 2ombB1 LEU 48 HD13 -0.12 0.05 -0.06 -0.04 0.93 0.77 2ombB1 LEU 48 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 2ombB1 ILE 49 H 0.02 0.40 0.19 -0.55 8.25 8.31 2ombB1 ILE 49 HA -0.03 0.13 0.74 -0.75 4.18 4.26 2ombB1 ILE 49 HB -0.23 0.04 -0.05 -0.04 1.89 1.61 2ombB1 ILE 49 HG12 0.09 0.05 -0.23 -0.04 1.49 1.36 2ombB1 ILE 49 HG13 0.12 0.01 -0.22 -0.04 1.21 1.09 2ombB1 ILE 49 HG23 -0.29 -0.02 -0.15 -0.04 0.93 0.43 2ombB1 ILE 49 HD13 0.16 -0.01 -0.23 -0.04 0.88 0.77 2ombB1 ILE 50 H 0.04 0.36 0.18 -0.55 8.25 8.28 2ombB1 ILE 50 HA -0.01 0.43 0.83 -0.75 4.18 4.68 2ombB1 ILE 50 HB 0.39 -0.17 -0.00 -0.04 1.89 2.06 2ombB1 ILE 50 HG12 0.05 -0.07 -0.62 -0.04 1.49 0.81 2ombB1 ILE 50 HG13 0.00 -0.07 -0.31 -0.04 1.21 0.79 2ombB1 ILE 50 HG23 0.29 0.00 -0.41 -0.04 0.93 0.77 2ombB1 ILE 50 HD13 -0.02 0.07 -0.02 -0.04 0.88 0.88 2ombB1 TYR 51 H -0.23 0.45 -0.01 -0.55 8.29 7.95 2ombB1 TYR 51 HA -0.02 0.20 0.72 -0.75 4.56 4.71 2ombB1 TYR 51 HB2 -0.01 0.00 -0.03 -0.04 3.06 2.99 2ombB1 TYR 51 HB3 -0.03 0.05 -0.27 -0.04 2.98 2.70 2ombB1 TYR 51 HD2 0.01 0.04 -0.37 -0.04 7.15 6.78 2ombB1 TYR 51 HE2 0.01 0.00 -0.12 -0.04 6.85 6.71 2ombB1 GLU 52 H 0.13 0.22 0.03 -0.55 8.60 8.43 2ombB1 GLU 52 HA 0.08 0.18 0.30 -0.75 4.29 4.10 2ombB1 GLU 52 HB2 0.13 0.18 -0.03 -0.04 2.09 2.33 2ombB1 GLU 52 HB3 0.07 -0.01 0.34 -0.04 1.99 2.34 2ombB1 GLU 52 HG2 0.09 0.16 0.16 -0.04 2.34 2.72 2ombB1 GLU 52 HG3 0.24 -0.08 -0.07 -0.04 2.34 2.40 2ombB1 VAL 53 H 0.07 0.52 -0.11 -0.55 8.24 8.16 2ombB1 VAL 53 HA 0.12 -0.01 0.21 -0.75 4.13 3.70 2ombB1 VAL 53 HB 0.04 0.22 0.09 -0.04 2.12 2.43 2ombB1 VAL 53 HG13 0.08 0.02 -0.14 -0.04 0.97 0.88 2ombB1 VAL 53 HG23 0.06 -0.03 -0.20 -0.04 0.95 0.74 2ombB1 THR 54 H -0.02 0.44 -0.34 -0.55 8.28 7.81 2ombB1 THR 54 HA -0.01 0.19 0.98 -0.75 4.39 4.79 2ombB1 THR 54 HB -0.02 0.01 0.15 -0.04 4.32 4.43 2ombB1 THR 54 HG23 0.01 0.03 -0.21 -0.04 1.22 1.01 2ombB1 ASN 55 H -0.19 0.19 0.04 -0.55 8.53 8.02 2ombB1 ASN 55 HA -0.20 0.08 0.54 -0.75 4.76 4.41 2ombB1 ASN 55 HB2 -0.68 0.40 0.23 -0.04 2.88 2.79 2ombB1 ASN 55 HB3 -1.51 -0.08 -0.02 -0.04 2.79 1.14 2ombB1 ASN 55 HD21 0.03 -0.03 0.04 -0.04 7.03 7.03 2ombB1 ASN 55 HD22 -0.01 0.04 0.09 -0.04 7.74 7.82 2ombB1 ARG 56 H -0.23 0.14 0.09 -0.55 8.46 7.91 2ombB1 ARG 56 HA -0.10 0.29 0.71 -0.75 4.34 4.48 2ombB1 ARG 56 HB2 -0.04 0.15 -0.07 -0.04 1.90 1.90 2ombB1 ARG 56 HB3 -0.04 -0.10 0.04 -0.04 1.80 1.65 2ombB1 ARG 56 HG2 0.02 -0.06 -0.12 -0.04 1.67 1.47 2ombB1 ARG 56 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 2ombB1 ARG 56 HD2 0.08 0.04 -0.22 -0.04 3.22 3.08 2ombB1 ARG 56 HD3 0.07 0.27 0.06 -0.04 3.22 3.58 2ombB1 PRO 57 HA 0.16 -0.03 0.39 -0.51 4.44 4.45 2ombB1 PRO 57 HB2 0.07 -0.08 0.06 -0.04 2.28 2.29 2ombB1 PRO 57 HB3 0.11 0.01 0.04 -0.04 2.02 2.14 2ombB1 PRO 57 HG2 0.12 0.54 0.13 -0.04 2.03 2.78 2ombB1 PRO 57 HG3 0.32 -0.05 -0.02 -0.04 2.03 2.23 2ombB1 PRO 57 HD2 0.04 0.17 0.20 -0.04 3.68 4.05 2ombB1 PRO 57 HD3 0.06 0.11 -0.11 -0.04 3.65 3.67 2ombB1 SER 58 H 0.08 0.11 0.15 -0.55 8.46 8.25 2ombB1 SER 58 HA 0.04 0.13 0.46 -0.75 4.49 4.37 2ombB1 SER 58 HB2 0.04 0.01 0.19 -0.04 3.95 4.15 2ombB1 SER 58 HB3 0.04 -0.03 0.22 -0.04 3.93 4.12 2ombB1 GLY 59 H 0.04 0.72 0.30 -0.55 8.43 8.95 2ombB1 GLY 59 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 2ombB1 GLY 59 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 2ombB1 VAL 60 H 0.04 0.44 0.19 -0.55 8.24 8.37 2ombB1 VAL 60 HA 0.02 0.04 0.71 -0.75 4.13 4.15 2ombB1 VAL 60 HB 0.01 0.10 0.16 -0.04 2.12 2.35 2ombB1 VAL 60 HG13 -0.13 0.03 -0.07 -0.04 0.97 0.75 2ombB1 VAL 60 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.92 2ombB1 SER 61 H 0.14 0.10 0.15 -0.55 8.46 8.30 2ombB1 SER 61 HA 0.12 0.02 0.36 -0.75 4.49 4.23 2ombB1 SER 61 HB2 0.19 0.06 0.13 -0.04 3.95 4.29 2ombB1 SER 61 HB3 0.52 0.01 0.14 -0.04 3.93 4.56 2ombB1 ASP 62 H 0.07 0.11 0.17 -0.55 8.40 8.20 2ombB1 ASP 62 HA 0.08 0.27 0.45 -0.75 4.63 4.67 2ombB1 ASP 62 HB2 0.01 0.03 0.14 -0.04 2.71 2.85 2ombB1 ASP 62 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 2ombB1 ARG 63 H 0.03 -0.03 -0.65 -0.55 8.46 7.25 2ombB1 ARG 63 HA -0.11 0.08 0.46 -0.75 4.34 4.02 2ombB1 ARG 63 HB2 -0.39 -0.04 -0.03 -0.04 1.90 1.39 2ombB1 ARG 63 HB3 -0.29 0.13 0.15 -0.04 1.80 1.76 2ombB1 ARG 63 HG2 -0.08 -0.00 -0.06 -0.04 1.67 1.48 2ombB1 ARG 63 HG3 -0.05 -0.13 -0.03 -0.04 1.67 1.42 2ombB1 ARG 63 HD2 -0.13 0.38 0.00 -0.04 3.22 3.43 2ombB1 ARG 63 HD3 -0.06 -0.06 -0.02 -0.04 3.22 3.05 2ombB1 PHE 64 H 0.17 0.38 -0.36 -0.55 8.34 7.97 2ombB1 PHE 64 HA -0.10 0.16 0.88 -0.75 4.62 4.82 2ombB1 PHE 64 HB2 -0.01 0.15 0.07 -0.04 3.15 3.31 2ombB1 PHE 64 HB3 -0.04 -0.04 -0.11 -0.04 3.06 2.82 2ombB1 PHE 64 HD2 -0.02 0.20 -0.04 -0.04 7.28 7.37 2ombB1 PHE 64 HE2 0.08 -0.03 -0.07 -0.04 7.38 7.31 2ombB1 PHE 64 HZ 0.12 -0.04 -0.10 -0.04 7.32 7.26 2ombB1 SER 65 H -0.06 0.43 0.30 -0.55 8.46 8.59 2ombB1 SER 65 HA -0.02 0.19 0.80 -0.75 4.49 4.71 2ombB1 SER 65 HB2 -0.04 0.02 0.09 -0.04 3.95 3.98 2ombB1 SER 65 HB3 -0.04 0.07 -0.22 -0.04 3.93 3.71 2ombB1 GLY 66 H -0.04 0.25 0.23 -0.55 8.43 8.33 2ombB1 GLY 66 HA2 -0.17 0.30 1.07 -0.51 4.01 4.70 2ombB1 GLY 66 HA3 -0.03 -0.00 0.32 -0.51 4.01 3.80 2ombB1 SER 67 H 0.08 0.20 0.32 -0.55 8.46 8.52 2ombB1 SER 67 HA 0.05 0.04 0.31 -0.75 4.49 4.14 2ombB1 SER 67 HB2 0.01 -0.08 0.17 -0.04 3.95 4.01 2ombB1 SER 67 HB3 -0.00 0.31 0.14 -0.04 3.93 4.33 2ombB1 LYS 68 H 0.04 0.26 0.20 -0.55 8.42 8.37 2ombB1 LYS 68 HA 0.07 0.20 0.89 -0.75 4.32 4.73 2ombB1 LYS 68 HB2 0.06 0.06 -0.22 -0.04 1.87 1.72 2ombB1 LYS 68 HB3 0.10 -0.07 -0.15 -0.04 1.79 1.63 2ombB1 LYS 68 HG2 0.06 -0.10 -0.11 -0.04 1.46 1.27 2ombB1 LYS 68 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.41 2ombB1 LYS 68 HD2 0.04 0.09 -0.18 -0.04 1.69 1.59 2ombB1 LYS 68 HD3 0.06 -0.03 -0.06 -0.04 1.68 1.61 2ombB1 LYS 68 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.87 2ombB1 LYS 68 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 2ombB1 SER 69 H 0.04 0.66 0.10 -0.55 8.46 8.71 2ombB1 SER 69 HA 0.02 0.13 0.82 -0.75 4.49 4.71 2ombB1 SER 69 HB2 0.01 0.05 -0.10 -0.04 3.95 3.87 2ombB1 SER 69 HB3 0.02 -0.01 0.10 -0.04 3.93 4.00 2ombB1 GLY 70 H 0.01 0.23 0.01 -0.55 8.43 8.13 2ombB1 GLY 70 HA2 0.01 0.07 0.31 -0.51 4.01 3.89 2ombB1 GLY 70 HA3 0.01 0.08 0.66 -0.51 4.01 4.25 2ombB1 ASN 71 H 0.02 0.20 0.10 -0.55 8.53 8.30 2ombB1 ASN 71 HA 0.02 0.20 0.67 -0.75 4.76 4.90 2ombB1 ASN 71 HB2 0.02 0.08 -0.06 -0.04 2.88 2.88 2ombB1 ASN 71 HB3 0.02 -0.13 -0.32 -0.04 2.79 2.32 2ombB1 ASN 71 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 2ombB1 ASN 71 HD22 0.01 0.07 -0.01 -0.04 7.74 7.78 2ombB1 THR 72 H 0.04 0.22 -0.57 -0.55 8.28 7.42 2ombB1 THR 72 HA 0.07 0.33 0.95 -0.75 4.39 4.98 2ombB1 THR 72 HB 0.05 0.05 0.04 -0.04 4.32 4.42 2ombB1 THR 72 HG23 0.08 0.00 -0.26 -0.04 1.22 1.01 2ombB1 ALA 73 H 0.14 0.45 0.19 -0.55 8.40 8.64 2ombB1 ALA 73 HA 0.16 0.26 1.10 -0.75 4.34 5.11 2ombB1 ALA 73 HB3 0.23 -0.01 0.03 -0.04 1.41 1.62 2ombB1 SER 74 H 0.22 0.63 0.35 -0.55 8.46 9.11 2ombB1 SER 74 HA 0.20 0.19 0.69 -0.75 4.49 4.82 2ombB1 SER 74 HB2 -0.06 0.03 -0.31 -0.04 3.95 3.57 2ombB1 SER 74 HB3 0.08 -0.04 -0.36 -0.04 3.93 3.57 2ombB1 LEU 75 H -1.18 0.41 0.30 -0.55 8.37 7.35 2ombB1 LEU 75 HA -0.66 0.31 0.88 -0.75 4.35 4.13 2ombB1 LEU 75 HB2 -2.58 -0.04 0.01 -0.04 1.64 -1.01 2ombB1 LEU 75 HB3 -1.08 -0.08 0.06 -0.04 1.64 0.50 2ombB1 LEU 75 HG -0.34 0.05 -0.16 -0.04 1.64 1.15 2ombB1 LEU 75 HD13 -0.31 0.04 -0.23 -0.04 0.93 0.39 2ombB1 LEU 75 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.55 2ombB1 THR 76 H -0.27 0.69 0.37 -0.55 8.28 8.52 2ombB1 THR 76 HA -0.22 0.12 1.16 -0.75 4.39 4.69 2ombB1 THR 76 HB -0.13 0.05 -0.04 -0.04 4.32 4.16 2ombB1 THR 76 HG23 -0.14 0.00 -0.30 -0.04 1.22 0.74 2ombB1 ILE 77 H -0.21 0.63 0.25 -0.55 8.25 8.37 2ombB1 ILE 77 HA -0.33 0.41 1.11 -0.75 4.18 4.61 2ombB1 ILE 77 HB -0.25 -0.14 0.02 -0.04 1.89 1.48 2ombB1 ILE 77 HG12 -0.40 0.05 -0.15 -0.04 1.49 0.95 2ombB1 ILE 77 HG13 -0.30 -0.09 -0.30 -0.04 1.21 0.48 2ombB1 ILE 77 HG23 -0.48 0.00 -0.22 -0.04 0.93 0.19 2ombB1 ILE 77 HD13 -0.30 -0.02 -0.14 -0.04 0.88 0.38 2ombB1 SER 78 H -0.27 0.52 0.27 -0.55 8.46 8.43 2ombB1 SER 78 HA -0.12 0.16 0.98 -0.75 4.49 4.75 2ombB1 SER 78 HB2 -0.09 -0.03 0.06 -0.04 3.95 3.85 2ombB1 SER 78 HB3 -0.11 0.04 -0.02 -0.04 3.93 3.80 2ombB1 GLY 79 H -0.08 0.29 0.12 -0.55 8.43 8.21 2ombB1 GLY 79 HA2 -0.06 0.18 0.44 -0.51 4.01 4.06 2ombB1 GLY 79 HA3 -0.07 -0.05 0.38 -0.51 4.01 3.77 2ombB1 LEU 80 H -0.08 0.44 -0.35 -0.55 8.37 7.84 2ombB1 LEU 80 HA -0.09 -0.00 0.13 -0.75 4.35 3.63 2ombB1 LEU 80 HB2 -0.03 -0.06 -0.11 -0.04 1.64 1.40 2ombB1 LEU 80 HB3 -0.01 0.10 -0.27 -0.04 1.64 1.42 2ombB1 LEU 80 HG -0.07 0.03 -0.32 -0.04 1.64 1.23 2ombB1 LEU 80 HD13 -0.02 0.03 -0.34 -0.04 0.93 0.56 2ombB1 LEU 80 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 2ombB1 GLN 81 H -0.02 0.02 0.06 -0.55 8.47 7.99 2ombB1 GLN 81 HA -0.00 0.23 0.86 -0.75 4.36 4.69 2ombB1 GLN 81 HB2 0.03 -0.06 0.09 -0.04 2.15 2.17 2ombB1 GLN 81 HB3 0.03 -0.28 0.25 -0.04 2.02 1.99 2ombB1 GLN 81 HG2 -0.01 0.11 0.05 -0.04 2.40 2.52 2ombB1 GLN 81 HG3 -0.02 0.13 0.00 -0.04 2.39 2.46 2ombB1 GLN 81 HE21 0.01 -0.00 0.05 -0.04 6.97 6.99 2ombB1 GLN 81 HE22 0.00 0.04 0.07 -0.04 7.69 7.76 2ombB1 ALA 82 H 0.03 0.10 0.16 -0.55 8.40 8.15 2ombB1 ALA 82 HA 0.05 0.24 0.64 -0.75 4.34 4.52 2ombB1 ALA 82 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2ombB1 GLU 83 H 0.07 0.03 0.10 -0.55 8.60 8.26 2ombB1 GLU 83 HA 0.09 0.14 0.32 -0.75 4.29 4.09 2ombB1 GLU 83 HB2 0.18 -0.04 -0.01 -0.04 2.09 2.18 2ombB1 GLU 83 HB3 0.17 0.07 0.02 -0.04 1.99 2.22 2ombB1 GLU 83 HG2 0.08 0.05 0.05 -0.04 2.34 2.48 2ombB1 GLU 83 HG3 0.05 0.05 0.10 -0.04 2.34 2.49 2ombB1 ASP 84 H 0.15 -0.09 -0.55 -0.55 8.40 7.37 2ombB1 ASP 84 HA 0.34 0.01 0.12 -0.75 4.63 4.35 2ombB1 ASP 84 HB2 0.09 0.14 -0.19 -0.04 2.71 2.71 2ombB1 ASP 84 HB3 0.11 0.01 -0.11 -0.04 2.70 2.67 2ombB1 GLU 85 H 0.19 0.48 -0.50 -0.55 8.60 8.23 2ombB1 GLU 85 HA 0.19 0.06 0.55 -0.75 4.29 4.33 2ombB1 GLU 85 HB2 0.13 -0.04 0.20 -0.04 2.09 2.34 2ombB1 GLU 85 HB3 0.14 0.05 0.26 -0.04 1.99 2.40 2ombB1 GLU 85 HG2 0.12 0.02 -0.01 -0.04 2.34 2.43 2ombB1 GLU 85 HG3 0.12 0.15 0.35 -0.04 2.34 2.93 2ombB1 ALA 86 H 0.25 0.21 0.40 -0.55 8.40 8.71 2ombB1 ALA 86 HA 0.08 0.09 0.65 -0.75 4.34 4.40 2ombB1 ALA 86 HB3 -0.54 0.03 -0.17 -0.04 1.41 0.70 2ombB1 ASP 87 H -0.18 0.59 0.37 -0.55 8.40 8.63 2ombB1 ASP 87 HA 0.04 0.19 1.07 -0.75 4.63 5.17 2ombB1 ASP 87 HB2 0.11 0.14 0.22 -0.04 2.71 3.14 2ombB1 ASP 87 HB3 0.07 -0.05 -0.03 -0.04 2.70 2.65 2ombB1 TYR 88 H 0.10 0.86 0.43 -0.55 8.29 9.13 2ombB1 TYR 88 HA 0.23 0.34 1.29 -0.75 4.56 5.66 2ombB1 TYR 88 HB2 0.12 0.01 0.13 -0.04 3.06 3.27 2ombB1 TYR 88 HB3 0.32 -0.02 0.01 -0.04 2.98 3.25 2ombB1 TYR 88 HD2 0.12 0.04 -0.11 -0.04 7.15 7.15 2ombB1 TYR 88 HE2 0.09 0.04 -0.07 -0.04 6.85 6.86 2ombB1 TYR 89 H 0.53 0.56 0.39 -0.55 8.29 9.22 2ombB1 TYR 89 HA 0.21 0.10 1.02 -0.75 4.56 5.14 2ombB1 TYR 89 HB2 0.31 -0.04 0.01 -0.04 3.06 3.30 2ombB1 TYR 89 HB3 0.21 0.07 0.02 -0.04 2.98 3.24 2ombB1 TYR 89 HD2 0.11 0.10 -0.22 -0.04 7.15 7.10 2ombB1 TYR 89 HE2 0.08 0.07 -0.25 -0.04 6.85 6.71 2ombB1 CYS 90 H -0.04 0.14 0.31 -0.55 8.50 8.36 2ombB1 CYS 90 HA -0.84 0.49 1.16 -0.75 4.58 4.63 2ombB1 CYS 90 HB2 -1.27 0.05 0.09 -0.04 2.97 1.80 2ombB1 CYS 90 HB3 -3.35 -0.01 -0.05 -0.04 2.97 -0.48 2ombB1 SER 91 H -0.38 0.47 0.48 -0.55 8.46 8.48 2ombB1 SER 91 HA -0.36 0.30 1.05 -0.75 4.49 4.71 2ombB1 SER 91 HB2 -1.21 0.05 -0.04 -0.04 3.95 2.71 2ombB1 SER 91 HB3 -0.21 -0.05 -0.17 -0.04 3.93 3.46 2ombB1 SER 92 H -0.34 0.52 0.31 -0.55 8.46 8.41 2ombB1 SER 92 HA -0.09 0.25 0.67 -0.75 4.49 4.57 2ombB1 SER 92 HB2 -0.10 0.03 -0.17 -0.04 3.95 3.67 2ombB1 SER 92 HB3 -0.07 -0.06 -0.07 -0.04 3.93 3.68 2ombB1 TYR 93 H 0.08 0.19 0.17 -0.55 8.29 8.17 2ombB1 TYR 93 HA -0.17 0.28 0.57 -0.75 4.56 4.49 2ombB1 TYR 93 HB2 -0.16 -0.03 0.18 -0.04 3.06 3.01 2ombB1 TYR 93 HB3 -0.28 -0.09 0.03 -0.04 2.98 2.59 2ombB1 TYR 93 HD2 -0.84 -0.03 -0.10 -0.04 7.15 6.13 2ombB1 TYR 93 HE2 -0.36 -0.03 0.01 -0.04 6.85 6.43 2ombB1 ALA 94 H -0.64 0.34 0.17 -0.55 8.40 7.72 2ombB1 ALA 94 HA 0.09 0.26 0.80 -0.75 4.34 4.74 2ombB1 ALA 94 HB3 -0.08 0.01 -0.08 -0.04 1.41 1.22 2ombB1 SER 95 H 0.11 0.08 0.09 -0.55 8.46 8.20 2ombB1 SER 95 HA 0.13 0.23 0.78 -0.75 4.49 4.88 2ombB1 SER 95 HB2 0.15 -0.03 0.17 -0.04 3.95 4.20 2ombB1 SER 95 HB3 0.34 0.10 0.09 -0.04 3.93 4.42 2ombB1 GLY 96 H -0.04 0.02 -0.30 -0.55 8.43 7.57 2ombB1 GLY 96 HA2 -0.01 0.20 0.75 -0.51 4.01 4.45 2ombB1 GLY 96 HA3 -0.02 -0.08 0.28 -0.51 4.01 3.68 2ombB1 SER 97 H -0.03 0.07 0.09 -0.55 8.46 8.04 2ombB1 SER 97 HA -0.05 0.09 0.36 -0.75 4.49 4.14 2ombB1 SER 97 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.92 2ombB1 SER 97 HB3 -0.03 0.04 0.02 -0.04 3.93 3.91 2ombB1 THR 98 H -0.05 -0.02 -0.10 -0.55 8.28 7.56 2ombB1 THR 98 HA -0.05 0.06 0.31 -0.75 4.39 3.95 2ombB1 THR 98 HB -0.07 -0.05 -0.06 -0.04 4.32 4.10 2ombB1 THR 98 HG23 -0.03 -0.05 -0.26 -0.04 1.22 0.84 2ombB1 PRO 99 HA -0.29 0.15 0.50 -0.51 4.44 4.29 2ombB1 PRO 99 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.19 2ombB1 PRO 99 HB3 -0.11 0.00 0.12 -0.04 2.02 1.99 2ombB1 PRO 99 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 2ombB1 PRO 99 HG3 -0.09 0.14 0.10 -0.04 2.03 2.14 2ombB1 PRO 99 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 2ombB1 PRO 99 HD3 -0.06 0.09 0.14 -0.04 3.65 3.79 2ombB1 ARG 100 H -0.08 0.10 -0.29 -0.55 8.46 7.64 2ombB1 ARG 100 HA -0.19 0.25 0.43 -0.75 4.34 4.08 2ombB1 ARG 100 HB2 -0.11 0.14 -0.19 -0.04 1.90 1.70 2ombB1 ARG 100 HB3 -0.06 -0.07 -0.12 -0.04 1.80 1.51 2ombB1 ARG 100 HG2 -0.84 -0.00 -0.39 -0.04 1.67 0.39 2ombB1 ARG 100 HG3 -0.29 0.01 -0.21 -0.04 1.67 1.14 2ombB1 ARG 100 HD2 -0.07 -0.02 -0.16 -0.04 3.22 2.94 2ombB1 ARG 100 HD3 -0.29 -0.07 -0.18 -0.04 3.22 2.64 2ombB1 ILE 101 H -0.19 0.54 0.21 -0.55 8.25 8.26 2ombB1 ILE 101 HA 0.02 0.13 0.88 -0.75 4.18 4.45 2ombB1 ILE 101 HB -0.02 0.13 0.08 -0.04 1.89 2.03 2ombB1 ILE 101 HG12 -0.09 0.07 0.06 -0.04 1.49 1.49 2ombB1 ILE 101 HG13 -0.10 -0.12 0.04 -0.04 1.21 0.99 2ombB1 ILE 101 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.81 2ombB1 ILE 101 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2ombB1 PHE 102 H 0.22 0.16 0.21 -0.55 8.34 8.38 2ombB1 PHE 102 HA -0.01 0.16 1.10 -0.75 4.62 5.12 2ombB1 PHE 102 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.16 2ombB1 PHE 102 HB3 -0.01 0.09 0.09 -0.04 3.06 3.19 2ombB1 PHE 102 HD2 -0.08 -0.00 -0.07 -0.04 7.28 7.09 2ombB1 PHE 102 HE2 -0.22 0.04 -0.12 -0.04 7.38 7.04 2ombB1 PHE 102 HZ -0.09 -0.01 -0.13 -0.04 7.32 7.04 2ombB1 GLY 103 H 0.13 0.92 0.55 -0.55 8.43 9.48 2ombB1 GLY 103 HA2 0.05 0.32 0.70 -0.51 4.01 4.56 2ombB1 GLY 103 HA3 0.05 -0.17 0.50 -0.51 4.01 3.87 2ombB1 GLY 104 H 0.08 0.25 0.25 -0.55 8.43 8.46 2ombB1 GLY 104 HA2 0.16 0.13 0.62 -0.51 4.01 4.41 2ombB1 GLY 104 HA3 0.09 -0.01 0.39 -0.51 4.01 3.97 2ombB1 GLY 105 H 0.02 -0.09 -0.30 -0.55 8.43 7.52 2ombB1 GLY 105 HA2 -0.99 0.10 0.33 -0.51 4.01 2.94 2ombB1 GLY 105 HA3 -0.42 0.11 0.51 -0.51 4.01 3.70 2ombB1 THR 106 H -0.20 0.44 0.30 -0.55 8.28 8.27 2ombB1 THR 106 HA 0.02 0.40 0.83 -0.75 4.39 4.88 2ombB1 THR 106 HB 0.15 -0.13 0.15 -0.04 4.32 4.44 2ombB1 THR 106 HG23 0.06 0.03 -0.20 -0.04 1.22 1.07 2ombB1 ARG 107 H 0.04 0.58 0.25 -0.55 8.46 8.77 2ombB1 ARG 107 HA 0.08 0.13 0.95 -0.75 4.34 4.75 2ombB1 ARG 107 HB2 0.05 -0.02 0.12 -0.04 1.90 2.00 2ombB1 ARG 107 HB3 0.05 0.10 0.31 -0.04 1.80 2.23 2ombB1 ARG 107 HG2 0.06 -0.08 -0.17 -0.04 1.67 1.44 2ombB1 ARG 107 HG3 0.08 0.12 -0.15 -0.04 1.67 1.68 2ombB1 ARG 107 HD2 0.05 -0.02 0.01 -0.04 3.22 3.22 2ombB1 ARG 107 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.16 2ombB1 LEU 108 H 0.20 0.67 0.43 -0.55 8.37 9.12 2ombB1 LEU 108 HA 0.07 0.25 1.01 -0.75 4.35 4.93 2ombB1 LEU 108 HB2 0.06 -0.06 -0.03 -0.04 1.64 1.57 2ombB1 LEU 108 HB3 0.27 0.03 0.19 -0.04 1.64 2.09 2ombB1 LEU 108 HG 0.09 -0.06 -0.60 -0.04 1.64 1.02 2ombB1 LEU 108 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 2ombB1 LEU 108 HD23 -0.04 0.00 -0.21 -0.04 0.89 0.60 2ombB1 THR 109 H 0.06 0.63 0.38 -0.55 8.28 8.81 2ombB1 THR 109 HA 0.09 0.17 0.75 -0.75 4.39 4.65 2ombB1 THR 109 HB 0.05 -0.12 0.23 -0.04 4.32 4.44 2ombB1 THR 109 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.15 2ombB1 VAL 110 H 0.10 0.30 0.08 -0.55 8.24 8.17 2ombB1 VAL 110 HA 0.05 0.12 0.73 -0.75 4.13 4.28 2ombB1 VAL 110 HB 0.09 0.06 0.18 -0.04 2.12 2.40 2ombB1 VAL 110 HG13 0.04 0.09 -0.34 -0.04 0.97 0.73 2ombB1 VAL 110 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 2ombB1 LEU 111 H 0.07 0.42 0.13 -0.55 8.37 8.45 2ombB1 LEU 111 HA 0.17 0.04 0.34 -0.75 4.35 4.15 2ombB1 LEU 111 HB2 0.08 -0.09 0.18 -0.04 1.64 1.76 2ombB1 LEU 111 HB3 0.14 -0.06 0.09 -0.04 1.64 1.77 2ombB1 LEU 111 HG 0.06 0.14 0.05 -0.04 1.64 1.85 2ombB1 LEU 111 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 2ombB1 LEU 111 HD23 0.06 -0.00 -0.06 -0.04 0.89 0.85 2ombB1 GLY 112 H 0.07 0.11 0.04 -0.55 8.43 8.10 2ombB1 GLY 112 HA2 0.00 0.00 0.34 -0.51 4.01 3.85 2ombB1 GLY 112 HA3 -0.02 0.27 0.82 -0.51 4.01 4.58 2ombB1 GLN 113 H 0.28 0.11 -0.51 -0.55 8.47 7.81 2ombB1 GLN 113 HA 0.50 -0.01 0.24 -0.75 4.36 4.33 2ombB1 GLN 113 HB2 0.05 0.17 0.00 -0.04 2.15 2.33 2ombB1 GLN 113 HB3 0.11 0.01 0.14 -0.04 2.02 2.24 2ombB1 GLN 113 HG2 0.12 0.02 -0.02 -0.04 2.40 2.49 2ombB1 GLN 113 HG3 0.09 -0.26 -0.27 -0.04 2.39 1.92 2ombB1 GLN 113 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 2ombB1 GLN 113 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.59 2ombB1 PRO 114 HA -0.09 0.20 0.65 -0.51 4.44 4.70 2ombB1 PRO 114 HB2 -0.27 -0.00 0.01 -0.04 2.28 1.98 2ombB1 PRO 114 HB3 -0.13 0.02 0.08 -0.04 2.02 1.94 2ombB1 PRO 114 HG2 -0.24 0.01 -0.07 -0.04 2.03 1.70 2ombB1 PRO 114 HG3 -0.15 0.17 -0.18 -0.04 2.03 1.82 2ombB1 PRO 114 HD2 -1.29 0.10 -0.13 -0.04 3.68 2.32 2ombB1 PRO 114 HD3 -0.35 -0.26 -0.81 -0.04 3.65 2.18 2ombB1 LYS 115 H 0.15 -0.01 -0.85 -0.55 8.42 7.16 2ombB1 LYS 115 HA 0.51 0.08 0.18 -0.75 4.32 4.33 2ombB1 LYS 115 HB2 0.18 -0.07 0.03 -0.04 1.87 1.97 2ombB1 LYS 115 HB3 0.11 -0.03 -0.02 -0.04 1.79 1.81 2ombB1 LYS 115 HG2 0.16 -0.03 -0.33 -0.04 1.46 1.22 2ombB1 LYS 115 HG3 0.22 0.15 0.07 -0.04 1.46 1.86 2ombB1 LYS 115 HD2 0.04 -0.06 0.00 -0.04 1.69 1.64 2ombB1 LYS 115 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 2ombB1 LYS 115 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.92 2ombB1 LYS 115 HE3 0.00 0.04 -0.04 -0.04 2.99 2.96 2ombB1 ALA 116 H 0.37 0.46 0.36 -0.55 8.40 9.05 2ombB1 ALA 116 HA 0.10 0.14 0.92 -0.75 4.34 4.74 2ombB1 ALA 116 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 2ombB1 ALA 117 H 0.04 0.11 0.18 -0.55 8.40 8.19 2ombB1 ALA 117 HA -0.12 0.17 0.59 -0.75 4.34 4.22 2ombB1 ALA 117 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2ombB1 PRO 118 HA 0.08 0.22 0.27 -0.51 4.44 4.51 2ombB1 PRO 118 HB2 -0.15 -0.04 0.07 -0.04 2.28 2.12 2ombB1 PRO 118 HB3 -0.28 -0.01 -0.12 -0.04 2.02 1.56 2ombB1 PRO 118 HG2 -0.28 -0.03 -0.09 -0.04 2.03 1.58 2ombB1 PRO 118 HG3 -0.92 0.08 -0.08 -0.04 2.03 1.07 2ombB1 PRO 118 HD2 -0.13 0.06 0.06 -0.04 3.68 3.64 2ombB1 PRO 118 HD3 -0.50 0.20 0.21 -0.04 3.65 3.52 2ombB1 SER 119 H 0.03 0.49 0.16 -0.55 8.46 8.59 2ombB1 SER 119 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 2ombB1 SER 119 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 2ombB1 SER 119 HB3 0.01 0.02 0.11 -0.04 3.93 4.04 2ombB1 VAL 120 H -0.03 0.07 0.28 -0.55 8.24 8.01 2ombB1 VAL 120 HA 0.01 0.40 1.03 -0.75 4.13 4.81 2ombB1 VAL 120 HB -0.06 0.05 -0.00 -0.04 2.12 2.06 2ombB1 VAL 120 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.80 2ombB1 VAL 120 HG23 -0.09 -0.04 -0.30 -0.04 0.95 0.47 2ombB1 THR 121 H 0.02 0.81 0.33 -0.55 8.28 8.89 2ombB1 THR 121 HA -0.07 0.15 0.94 -0.75 4.39 4.65 2ombB1 THR 121 HB 0.07 -0.05 0.13 -0.04 4.32 4.42 2ombB1 THR 121 HG23 -0.35 -0.00 -0.21 -0.04 1.22 0.62 2ombB1 LEU 122 H -0.09 0.19 0.07 -0.55 8.37 7.99 2ombB1 LEU 122 HA 0.10 0.19 0.88 -0.75 4.35 4.77 2ombB1 LEU 122 HB2 -0.09 -0.06 -0.10 -0.04 1.64 1.34 2ombB1 LEU 122 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.49 2ombB1 LEU 122 HG 0.13 0.01 -0.41 -0.04 1.64 1.32 2ombB1 LEU 122 HD13 0.38 0.01 -0.25 -0.04 0.93 1.02 2ombB1 LEU 122 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.56 2ombB1 PHE 123 H 0.33 0.69 0.31 -0.55 8.34 9.12 2ombB1 PHE 123 HA 0.07 0.16 0.85 -0.75 4.62 4.94 2ombB1 PHE 123 HB2 0.07 -0.07 0.26 -0.04 3.15 3.37 2ombB1 PHE 123 HB3 0.03 0.18 0.06 -0.04 3.06 3.29 2ombB1 PHE 123 HD2 0.05 0.11 0.02 -0.04 7.28 7.42 2ombB1 PHE 123 HE2 0.04 -0.03 -0.04 -0.04 7.38 7.31 2ombB1 PHE 123 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.23 2ombB1 PRO 124 HA 0.02 0.08 0.55 -0.51 4.44 4.57 2ombB1 PRO 124 HB2 0.27 0.04 0.07 -0.04 2.28 2.62 2ombB1 PRO 124 HB3 0.26 -0.00 -0.01 -0.04 2.02 2.22 2ombB1 PRO 124 HG2 0.16 0.14 0.02 -0.04 2.03 2.31 2ombB1 PRO 124 HG3 0.16 -0.01 0.06 -0.04 2.03 2.20 2ombB1 PRO 124 HD2 0.22 0.05 0.25 -0.04 3.68 4.16 2ombB1 PRO 124 HD3 0.09 0.18 0.16 -0.04 3.65 4.03 2ombB1 PRO 125 HA -0.23 0.19 0.46 -0.51 4.44 4.35 2ombB1 PRO 125 HB2 -0.53 0.07 -0.02 -0.04 2.28 1.76 2ombB1 PRO 125 HB3 -0.40 -0.08 0.20 -0.04 2.02 1.70 2ombB1 PRO 125 HG2 -2.04 0.08 -0.04 -0.04 2.03 -0.00 2ombB1 PRO 125 HG3 -0.82 -0.07 -0.20 -0.04 2.03 0.89 2ombB1 PRO 125 HD2 -1.59 0.11 0.10 -0.04 3.68 2.26 2ombB1 PRO 125 HD3 -0.81 0.13 0.04 -0.04 3.65 2.97 2ombB1 SER 126 H -0.11 0.10 0.18 -0.55 8.46 8.08 2ombB1 SER 126 HA 0.02 0.27 0.93 -0.75 4.49 4.95 2ombB1 SER 126 HB2 -0.02 -0.10 0.07 -0.04 3.95 3.86 2ombB1 SER 126 HB3 -0.03 0.16 0.00 -0.04 3.93 4.02 2ombB1 SER 127 H 0.03 0.20 0.15 -0.55 8.46 8.29 2ombB1 SER 127 HA 0.05 0.15 0.40 -0.75 4.49 4.34 2ombB1 SER 127 HB2 0.04 0.06 0.05 -0.04 3.95 4.05 2ombB1 SER 127 HB3 0.05 0.08 0.15 -0.04 3.93 4.16 2ombB1 GLU 128 H 0.00 0.13 0.03 -0.55 8.60 8.22 2ombB1 GLU 128 HA 0.00 0.08 0.38 -0.75 4.29 4.00 2ombB1 GLU 128 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 2ombB1 GLU 128 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.97 2ombB1 GLU 128 HG2 -0.00 0.03 0.06 -0.04 2.34 2.39 2ombB1 GLU 128 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 2ombB1 GLU 129 H -0.02 0.01 -0.53 -0.55 8.60 7.52 2ombB1 GLU 129 HA -0.04 0.01 0.28 -0.75 4.29 3.79 2ombB1 GLU 129 HB2 -0.06 -0.11 0.03 -0.04 2.09 1.92 2ombB1 GLU 129 HB3 -0.07 0.21 0.05 -0.04 1.99 2.14 2ombB1 GLU 129 HG2 -0.08 0.02 -0.30 -0.04 2.34 1.95 2ombB1 GLU 129 HG3 -0.08 -0.00 -0.06 -0.04 2.34 2.16 2ombB1 LEU 130 H 0.00 0.58 -0.36 -0.55 8.37 8.05 2ombB1 LEU 130 HA 0.01 0.05 0.55 -0.75 4.35 4.22 2ombB1 LEU 130 HB2 0.04 0.03 0.10 -0.04 1.64 1.77 2ombB1 LEU 130 HB3 0.06 -0.07 0.09 -0.04 1.64 1.68 2ombB1 LEU 130 HG 0.04 0.22 0.32 -0.04 1.64 2.18 2ombB1 LEU 130 HD13 0.11 -0.04 -0.02 -0.04 0.93 0.95 2ombB1 LEU 130 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.87 2ombB1 GLN 131 H 0.00 0.43 -0.08 -0.55 8.47 8.27 2ombB1 GLN 131 HA 0.01 0.05 0.41 -0.75 4.36 4.07 2ombB1 GLN 131 HB2 -0.01 -0.04 0.18 -0.04 2.15 2.24 2ombB1 GLN 131 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 2ombB1 GLN 131 HG2 0.00 0.24 0.28 -0.04 2.40 2.88 2ombB1 GLN 131 HG3 0.00 -0.06 0.08 -0.04 2.39 2.37 2ombB1 GLN 131 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2ombB1 GLN 131 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2ombB1 ALA 132 H -0.01 0.20 -0.06 -0.55 8.40 7.98 2ombB1 ALA 132 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2ombB1 ALA 132 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2ombB1 ASN 133 H -0.00 -0.05 -1.60 -0.55 8.53 6.33 2ombB1 ASN 133 HA 0.01 0.16 0.36 -0.75 4.76 4.54 2ombB1 ASN 133 HB2 0.01 0.04 -0.05 -0.04 2.88 2.84 2ombB1 ASN 133 HB3 -0.00 0.13 0.21 -0.04 2.79 3.09 2ombB1 ASN 133 HD21 0.03 -0.15 0.05 -0.04 7.03 6.92 2ombB1 ASN 133 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 2ombB1 LYS 134 H -0.02 0.67 0.28 -0.55 8.42 8.79 2ombB1 LYS 134 HA -0.05 0.15 0.76 -0.75 4.32 4.42 2ombB1 LYS 134 HB2 -0.06 -0.00 0.00 -0.04 1.87 1.76 2ombB1 LYS 134 HB3 -0.08 -0.08 0.02 -0.04 1.79 1.61 2ombB1 LYS 134 HG2 -0.04 0.16 -0.14 -0.04 1.46 1.39 2ombB1 LYS 134 HG3 -0.04 -0.03 -0.56 -0.04 1.46 0.79 2ombB1 LYS 134 HD2 -0.06 -0.07 -0.08 -0.04 1.69 1.44 2ombB1 LYS 134 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 2ombB1 LYS 134 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2ombB1 LYS 134 HE3 -0.04 0.06 -0.05 -0.04 2.99 2.92 2ombB1 ALA 135 H -0.12 0.33 0.16 -0.55 8.40 8.21 2ombB1 ALA 135 HA -0.22 0.05 0.67 -0.75 4.34 4.08 2ombB1 ALA 135 HB3 -0.28 0.02 -0.18 -0.04 1.41 0.94 2ombB1 THR 136 H -0.29 0.17 0.08 -0.55 8.28 7.69 2ombB1 THR 136 HA -0.29 0.19 0.60 -0.75 4.39 4.13 2ombB1 THR 136 HB -0.16 -0.04 -0.08 -0.04 4.32 4.00 2ombB1 THR 136 HG23 -0.10 -0.02 -0.38 -0.04 1.22 0.68 2ombB1 LEU 137 H -0.31 0.31 0.03 -0.55 8.37 7.85 2ombB1 LEU 137 HA -0.01 0.38 0.63 -0.75 4.35 4.60 2ombB1 LEU 137 HB2 -0.23 -0.10 0.12 -0.04 1.64 1.39 2ombB1 LEU 137 HB3 0.31 0.08 -0.03 -0.04 1.64 1.96 2ombB1 LEU 137 HG -0.49 -0.06 -0.03 -0.04 1.64 1.02 2ombB1 LEU 137 HD13 -0.15 -0.00 -0.03 -0.04 0.93 0.71 2ombB1 LEU 137 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.67 2ombB1 VAL 138 H 0.23 0.32 0.13 -0.55 8.24 8.37 2ombB1 VAL 138 HA 0.35 0.23 0.99 -0.75 4.13 4.94 2ombB1 VAL 138 HB 0.17 -0.01 0.10 -0.04 2.12 2.34 2ombB1 VAL 138 HG13 0.35 -0.01 -0.21 -0.04 0.97 1.06 2ombB1 VAL 138 HG23 0.07 0.02 -0.20 -0.04 0.95 0.80 2ombB1 CYS 139 H 0.31 0.85 0.35 -0.55 8.50 9.46 2ombB1 CYS 139 HA 0.17 0.24 0.93 -0.75 4.58 5.16 2ombB1 CYS 139 HB2 0.16 0.02 -0.07 -0.04 2.97 3.03 2ombB1 CYS 139 HB3 0.16 -0.12 0.14 -0.04 2.97 3.11 2ombB1 LEU 140 H 0.17 1.03 0.35 -0.55 8.37 9.37 2ombB1 LEU 140 HA 0.12 0.13 0.85 -0.75 4.35 4.70 2ombB1 LEU 140 HB2 0.30 0.01 0.05 -0.04 1.64 1.96 2ombB1 LEU 140 HB3 0.18 -0.05 0.16 -0.04 1.64 1.89 2ombB1 LEU 140 HG 0.12 0.04 -0.20 -0.04 1.64 1.56 2ombB1 LEU 140 HD13 0.12 0.01 -0.05 -0.04 0.93 0.96 2ombB1 LEU 140 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.94 2ombB1 ILE 141 H 0.11 0.71 0.31 -0.55 8.25 8.84 2ombB1 ILE 141 HA 0.08 0.30 0.75 -0.75 4.18 4.56 2ombB1 ILE 141 HB 0.13 -0.15 -0.09 -0.04 1.89 1.74 2ombB1 ILE 141 HG12 -0.03 0.03 -0.49 -0.04 1.49 0.97 2ombB1 ILE 141 HG13 0.03 0.02 -0.50 -0.04 1.21 0.72 2ombB1 ILE 141 HG23 -0.06 0.02 -0.23 -0.04 0.93 0.62 2ombB1 ILE 141 HD13 -0.06 -0.03 -0.31 -0.04 0.88 0.44 2ombB1 SER 142 H 0.14 0.53 0.05 -0.55 8.46 8.64 2ombB1 SER 142 HA 0.12 0.14 0.90 -0.75 4.49 4.90 2ombB1 SER 142 HB2 0.02 -0.08 0.09 -0.04 3.95 3.94 2ombB1 SER 142 HB3 0.07 0.03 -0.27 -0.04 3.93 3.72 2ombB1 ASP 143 H -0.06 0.21 0.10 -0.55 8.40 8.11 2ombB1 ASP 143 HA -0.03 -0.01 0.24 -0.75 4.63 4.08 2ombB1 ASP 143 HB2 0.03 0.16 -0.01 -0.04 2.71 2.85 2ombB1 ASP 143 HB3 0.02 -0.00 0.22 -0.04 2.70 2.89 2ombB1 PHE 144 H -0.26 0.32 -0.31 -0.55 8.34 7.54 2ombB1 PHE 144 HA -0.05 0.24 0.50 -0.75 4.62 4.56 2ombB1 PHE 144 HB2 -0.49 0.11 -0.20 -0.04 3.15 2.53 2ombB1 PHE 144 HB3 -0.17 -0.06 -0.41 -0.04 3.06 2.38 2ombB1 PHE 144 HD2 0.04 0.14 -0.53 -0.04 7.28 6.88 2ombB1 PHE 144 HE2 -0.00 -0.22 -0.14 -0.04 7.38 6.98 2ombB1 PHE 144 HZ 0.09 0.01 -0.25 -0.04 7.32 7.14 2ombB1 TYR 145 H 0.35 0.58 0.17 -0.55 8.29 8.85 2ombB1 TYR 145 HA 0.21 -0.03 0.48 -0.75 4.56 4.46 2ombB1 TYR 145 HB2 0.09 0.07 -0.33 -0.04 3.06 2.86 2ombB1 TYR 145 HB3 0.12 -0.02 -0.15 -0.04 2.98 2.89 2ombB1 TYR 145 HD2 0.11 0.02 -0.33 -0.04 7.15 6.91 2ombB1 TYR 145 HE2 0.07 0.05 -0.05 -0.04 6.85 6.88 2ombB1 PRO 146 HA -0.94 0.10 0.31 -0.51 4.44 3.40 2ombB1 PRO 146 HB2 -0.21 0.02 -0.00 -0.04 2.28 2.05 2ombB1 PRO 146 HB3 -0.39 0.03 0.09 -0.04 2.02 1.71 2ombB1 PRO 146 HG2 -0.13 0.06 0.08 -0.04 2.03 2.00 2ombB1 PRO 146 HG3 -0.25 -0.01 0.03 -0.04 2.03 1.76 2ombB1 PRO 146 HD2 -0.15 0.11 0.25 -0.04 3.68 3.84 2ombB1 PRO 146 HD3 0.10 0.18 0.44 -0.04 3.65 4.34 2ombB1 GLY 147 H -0.68 0.18 0.04 -0.55 8.43 7.43 2ombB1 GLY 147 HA2 0.09 0.12 0.39 -0.51 4.01 4.10 2ombB1 GLY 147 HA3 -1.64 0.06 0.33 -0.51 4.01 2.25 2ombB1 ALA 148 H -0.02 0.33 -0.96 -0.55 8.40 7.20 2ombB1 ALA 148 HA -0.05 0.19 0.88 -0.75 4.34 4.60 2ombB1 ALA 148 HB3 -0.11 -0.00 -0.06 -0.04 1.41 1.20 2ombB1 VAL 149 H -0.08 0.34 0.12 -0.55 8.24 8.07 2ombB1 VAL 149 HA -0.10 0.19 0.75 -0.75 4.13 4.22 2ombB1 VAL 149 HB -0.35 -0.05 -0.19 -0.04 2.12 1.49 2ombB1 VAL 149 HG13 -0.15 0.04 -0.34 -0.04 0.97 0.47 2ombB1 VAL 149 HG23 -0.32 -0.02 -0.41 -0.04 0.95 0.16 2ombB1 THR 150 H -0.07 0.47 0.25 -0.55 8.28 8.38 2ombB1 THR 150 HA -0.03 0.18 0.99 -0.75 4.39 4.78 2ombB1 THR 150 HB -0.02 0.04 0.06 -0.04 4.32 4.37 2ombB1 THR 150 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.02 2ombB1 VAL 151 H -0.01 0.19 0.15 -0.55 8.24 8.03 2ombB1 VAL 151 HA -0.07 0.36 1.09 -0.75 4.13 4.76 2ombB1 VAL 151 HB 0.03 -0.01 -0.02 -0.04 2.12 2.08 2ombB1 VAL 151 HG13 -0.11 -0.03 -0.25 -0.04 0.97 0.55 2ombB1 VAL 151 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.55 2ombB1 ALA 152 H -0.11 0.45 0.31 -0.55 8.40 8.50 2ombB1 ALA 152 HA 0.18 0.15 0.82 -0.75 4.34 4.74 2ombB1 ALA 152 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2ombB1 TRP 153 H 0.31 0.23 0.14 -0.55 7.97 8.10 2ombB1 TRP 153 HA 0.03 0.24 0.99 -0.75 4.62 5.14 2ombB1 TRP 153 HB2 0.05 -0.02 0.01 -0.04 3.23 3.23 2ombB1 TRP 153 HB3 0.10 0.02 -0.06 -0.04 3.23 3.25 2ombB1 TRP 153 HD1 0.00 -0.06 -0.36 -0.04 7.22 6.76 2ombB1 TRP 153 HE1 -0.04 -0.08 -0.29 -0.04 10.20 9.75 2ombB1 TRP 153 HE3 0.16 -0.05 -0.02 -0.04 7.59 7.63 2ombB1 TRP 153 HZ2 -0.02 0.06 -0.24 -0.04 7.44 7.20 2ombB1 TRP 153 HZ3 0.08 -0.02 -0.21 -0.04 7.13 6.94 2ombB1 TRP 153 HH2 0.03 -0.02 -0.39 -0.04 7.19 6.77 2ombB1 LYS 154 H 0.14 0.39 -0.00 -0.55 8.42 8.39 2ombB1 LYS 154 HA 0.10 0.16 0.55 -0.75 4.32 4.38 2ombB1 LYS 154 HB2 0.01 0.04 -0.24 -0.04 1.87 1.64 2ombB1 LYS 154 HB3 0.02 -0.06 0.02 -0.04 1.79 1.74 2ombB1 LYS 154 HG2 0.02 -0.23 -0.49 -0.04 1.46 0.71 2ombB1 LYS 154 HG3 0.03 0.08 -0.50 -0.04 1.46 1.03 2ombB1 LYS 154 HD2 0.00 0.21 -0.12 -0.04 1.69 1.74 2ombB1 LYS 154 HD3 -0.00 0.01 -0.17 -0.04 1.68 1.48 2ombB1 LYS 154 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2ombB1 LYS 154 HE3 -0.00 -0.13 -0.04 -0.04 2.99 2.77 2ombB1 ALA 155 H 0.11 0.29 0.02 -0.55 8.40 8.28 2ombB1 ALA 155 HA -0.29 0.02 0.67 -0.75 4.34 3.99 2ombB1 ALA 155 HB3 -0.00 0.00 0.15 -0.04 1.41 1.52 2ombB1 ASP 156 H -0.13 0.45 0.31 -0.55 8.40 8.49 2ombB1 ASP 156 HA -0.05 0.22 0.41 -0.75 4.63 4.45 2ombB1 ASP 156 HB2 -0.05 -0.09 -0.25 -0.04 2.71 2.28 2ombB1 ASP 156 HB3 -0.02 0.21 0.51 -0.04 2.70 3.36 2ombB1 SER 157 H -0.01 0.19 -0.10 -0.55 8.46 8.00 2ombB1 SER 157 HA 0.00 -0.01 0.22 -0.75 4.49 3.95 2ombB1 SER 157 HB2 -0.01 -0.04 -0.16 -0.04 3.95 3.69 2ombB1 SER 157 HB3 -0.01 0.25 -0.00 -0.04 3.93 4.13 2ombB1 SER 158 H 0.01 0.23 -1.52 -0.55 8.46 6.63 2ombB1 SER 158 HA 0.02 0.22 0.82 -0.75 4.49 4.79 2ombB1 SER 158 HB2 0.03 -0.04 -0.05 -0.04 3.95 3.85 2ombB1 SER 158 HB3 0.01 0.02 -0.06 -0.04 3.93 3.86 2ombB1 PRO 159 HA 0.09 0.06 0.58 -0.51 4.44 4.66 2ombB1 PRO 159 HB2 0.06 0.02 0.20 -0.04 2.28 2.52 2ombB1 PRO 159 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2ombB1 PRO 159 HG2 0.04 0.01 0.01 -0.04 2.03 2.04 2ombB1 PRO 159 HG3 0.03 0.03 0.04 -0.04 2.03 2.09 2ombB1 PRO 159 HD2 0.03 0.09 0.14 -0.04 3.68 3.90 2ombB1 PRO 159 HD3 0.03 0.18 0.06 -0.04 3.65 3.88 2ombB1 VAL 160 H 0.09 0.55 -0.12 -0.55 8.24 8.21 2ombB1 VAL 160 HA 0.07 -0.03 0.29 -0.75 4.13 3.71 2ombB1 VAL 160 HB 0.11 -0.04 0.05 -0.04 2.12 2.20 2ombB1 VAL 160 HG13 0.12 0.03 -0.01 -0.04 0.97 1.07 2ombB1 VAL 160 HG23 0.20 0.06 0.06 -0.04 0.95 1.23 2ombB1 LYS 161 H 0.05 0.05 0.18 -0.55 8.42 8.15 2ombB1 LYS 161 HA 0.04 0.07 0.54 -0.75 4.32 4.23 2ombB1 LYS 161 HB2 0.03 -0.00 0.17 -0.04 1.87 2.04 2ombB1 LYS 161 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 2ombB1 LYS 161 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2ombB1 LYS 161 HG3 0.02 0.06 -0.11 -0.04 1.46 1.39 2ombB1 LYS 161 HD2 0.03 0.01 0.14 -0.04 1.69 1.83 2ombB1 LYS 161 HD3 0.03 -0.01 0.07 -0.04 1.68 1.73 2ombB1 LYS 161 HE2 0.02 -0.01 0.06 -0.04 2.99 3.02 2ombB1 LYS 161 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 2ombB1 ALA 162 H 0.02 0.18 0.23 -0.55 8.40 8.28 2ombB1 ALA 162 HA -0.01 0.14 0.64 -0.75 4.34 4.35 2ombB1 ALA 162 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.29 2ombB1 GLY 163 H -0.08 0.22 0.10 -0.55 8.43 8.12 2ombB1 GLY 163 HA2 -0.04 0.20 0.97 -0.51 4.01 4.62 2ombB1 GLY 163 HA3 -0.06 0.01 0.36 -0.51 4.01 3.81 2ombB1 VAL 164 H -0.04 0.23 0.14 -0.55 8.24 8.01 2ombB1 VAL 164 HA -0.21 0.40 0.99 -0.75 4.13 4.57 2ombB1 VAL 164 HB 0.02 0.01 0.14 -0.04 2.12 2.25 2ombB1 VAL 164 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2ombB1 VAL 164 HG23 -0.12 -0.01 -0.10 -0.04 0.95 0.68 2ombB1 GLU 165 H -0.03 0.45 0.27 -0.55 8.60 8.75 2ombB1 GLU 165 HA 0.03 0.22 0.99 -0.75 4.29 4.78 2ombB1 GLU 165 HB2 0.04 0.03 -0.07 -0.04 2.09 2.05 2ombB1 GLU 165 HB3 0.17 -0.05 0.19 -0.04 1.99 2.25 2ombB1 GLU 165 HG2 0.18 -0.04 -0.16 -0.04 2.34 2.28 2ombB1 GLU 165 HG3 0.07 0.06 -0.07 -0.04 2.34 2.36 2ombB1 THR 166 H 0.03 0.22 0.03 -0.55 8.28 8.00 2ombB1 THR 166 HA -0.08 0.09 0.76 -0.75 4.39 4.41 2ombB1 THR 166 HB 0.03 0.01 0.24 -0.04 4.32 4.56 2ombB1 THR 166 HG23 0.01 0.06 0.03 -0.04 1.22 1.28 2ombB1 THR 167 H -0.05 0.18 0.27 -0.55 8.28 8.14 2ombB1 THR 167 HA 0.10 0.02 0.28 -0.75 4.39 4.04 2ombB1 THR 167 HB 0.11 0.05 -0.00 -0.04 4.32 4.45 2ombB1 THR 167 HG23 0.36 0.01 0.03 -0.04 1.22 1.57 2ombB1 THR 168 H 0.08 0.07 0.12 -0.55 8.28 8.01 2ombB1 THR 168 HA 0.06 0.12 0.59 -0.75 4.39 4.41 2ombB1 THR 168 HB 0.06 0.05 0.11 -0.04 4.32 4.50 2ombB1 THR 168 HG23 0.05 -0.02 0.08 -0.04 1.22 1.29 2ombB1 PRO 169 HA 0.16 -0.01 0.33 -0.51 4.44 4.41 2ombB1 PRO 169 HB2 0.31 0.03 -0.02 -0.04 2.28 2.55 2ombB1 PRO 169 HB3 0.24 -0.04 0.07 -0.04 2.02 2.25 2ombB1 PRO 169 HG2 0.13 -0.01 0.06 -0.04 2.03 2.17 2ombB1 PRO 169 HG3 0.10 0.05 0.12 -0.04 2.03 2.26 2ombB1 PRO 169 HD2 0.08 0.00 0.33 -0.04 3.68 4.05 2ombB1 PRO 169 HD3 0.09 0.28 0.32 -0.04 3.65 4.30 2ombB1 SER 170 H 0.12 0.27 0.24 -0.55 8.46 8.55 2ombB1 SER 170 HA 0.00 0.16 0.85 -0.75 4.49 4.75 2ombB1 SER 170 HB2 0.02 0.10 -0.06 -0.04 3.95 3.97 2ombB1 SER 170 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2ombB1 LYS 171 H -0.22 0.19 0.16 -0.55 8.42 8.00 2ombB1 LYS 171 HA -0.74 0.08 0.79 -0.75 4.32 3.69 2ombB1 LYS 171 HB2 -0.88 -0.05 0.03 -0.04 1.87 0.93 2ombB1 LYS 171 HB3 -0.30 -0.02 0.13 -0.04 1.79 1.56 2ombB1 LYS 171 HG2 -0.25 0.23 -0.18 -0.04 1.46 1.21 2ombB1 LYS 171 HG3 -0.48 0.23 0.01 -0.04 1.46 1.18 2ombB1 LYS 171 HD2 -0.13 -0.06 0.02 -0.04 1.69 1.48 2ombB1 LYS 171 HD3 -0.14 -0.04 -0.00 -0.04 1.68 1.46 2ombB1 LYS 171 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2ombB1 LYS 171 HE3 -0.09 0.04 0.02 -0.04 2.99 2.93 2ombB1 GLN 172 H -0.24 0.45 0.02 -0.55 8.47 8.15 2ombB1 GLN 172 HA -0.10 0.14 0.56 -0.75 4.36 4.20 2ombB1 GLN 172 HB2 -0.09 0.02 -0.04 -0.04 2.15 2.00 2ombB1 GLN 172 HB3 -0.06 -0.16 0.14 -0.04 2.02 1.89 2ombB1 GLN 172 HG2 -0.07 0.01 -0.11 -0.04 2.40 2.19 2ombB1 GLN 172 HG3 -0.14 0.11 -0.09 -0.04 2.39 2.23 2ombB1 GLN 172 HE21 -0.00 -0.03 -0.04 -0.04 6.97 6.86 2ombB1 GLN 172 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 2ombB1 SER 173 H -0.06 0.12 0.13 -0.55 8.46 8.10 2ombB1 SER 173 HA -0.08 0.17 0.45 -0.75 4.49 4.28 2ombB1 SER 173 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 2ombB1 SER 173 HB3 -0.05 0.04 0.12 -0.04 3.93 4.00 2ombB1 ASN 174 H -0.05 0.04 -0.11 -0.55 8.53 7.87 2ombB1 ASN 174 HA -0.03 0.12 0.39 -0.75 4.76 4.49 2ombB1 ASN 174 HB2 -0.02 0.04 0.18 -0.04 2.88 3.03 2ombB1 ASN 174 HB3 -0.02 -0.00 0.09 -0.04 2.79 2.81 2ombB1 ASN 174 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 2ombB1 ASN 174 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 2ombB1 ASN 175 H -0.06 0.35 -1.10 -0.55 8.53 7.17 2ombB1 ASN 175 HA -0.03 0.09 0.26 -0.75 4.76 4.32 2ombB1 ASN 175 HB2 0.02 0.23 0.32 -0.04 2.88 3.41 2ombB1 ASN 175 HB3 0.08 -0.02 0.02 -0.04 2.79 2.82 2ombB1 ASN 175 HD21 -0.01 -0.10 -0.09 -0.04 7.03 6.79 2ombB1 ASN 175 HD22 -0.01 0.11 -0.19 -0.04 7.74 7.61 2ombB1 LYS 176 H 0.01 0.39 -0.62 -0.55 8.42 7.65 2ombB1 LYS 176 HA 0.21 0.04 0.28 -0.75 4.32 4.09 2ombB1 LYS 176 HB2 -0.03 -0.15 -0.07 -0.04 1.87 1.58 2ombB1 LYS 176 HB3 -0.02 0.03 -0.34 -0.04 1.79 1.41 2ombB1 LYS 176 HG2 0.10 -0.01 -0.27 -0.04 1.46 1.24 2ombB1 LYS 176 HG3 0.02 0.10 -0.03 -0.04 1.46 1.51 2ombB1 LYS 176 HD2 0.01 -0.12 -0.03 -0.04 1.69 1.52 2ombB1 LYS 176 HD3 0.04 0.39 -0.34 -0.04 1.68 1.73 2ombB1 LYS 176 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 2ombB1 LYS 176 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 2ombB1 TYR 177 H -0.00 0.42 0.23 -0.55 8.29 8.39 2ombB1 TYR 177 HA -0.26 0.09 0.73 -0.75 4.56 4.36 2ombB1 TYR 177 HB2 -0.88 0.02 -0.02 -0.04 3.06 2.14 2ombB1 TYR 177 HB3 -0.40 -0.05 0.08 -0.04 2.98 2.57 2ombB1 TYR 177 HD2 -0.04 0.01 -0.05 -0.04 7.15 7.03 2ombB1 TYR 177 HE2 0.00 0.04 -0.06 -0.04 6.85 6.80 2ombB1 ALA 178 H -0.10 0.49 0.24 -0.55 8.40 8.49 2ombB1 ALA 178 HA 0.05 0.07 0.66 -0.75 4.34 4.37 2ombB1 ALA 178 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 2ombB1 ALA 179 H 0.51 0.30 0.19 -0.55 8.40 8.85 2ombB1 ALA 179 HA 0.15 0.17 0.86 -0.75 4.34 4.76 2ombB1 ALA 179 HB3 0.19 -0.01 0.02 -0.04 1.41 1.57 2ombB1 SER 180 H 0.02 0.28 0.23 -0.55 8.46 8.45 2ombB1 SER 180 HA 0.01 0.25 0.73 -0.75 4.49 4.73 2ombB1 SER 180 HB2 0.00 -0.08 -0.07 -0.04 3.95 3.76 2ombB1 SER 180 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 2ombB1 SER 181 H -0.11 0.53 0.34 -0.55 8.46 8.68 2ombB1 SER 181 HA -0.31 0.15 0.81 -0.75 4.49 4.38 2ombB1 SER 181 HB2 0.10 0.01 -0.21 -0.04 3.95 3.81 2ombB1 SER 181 HB3 0.46 -0.03 -0.04 -0.04 3.93 4.27 2ombB1 TYR 182 H -0.22 0.20 0.09 -0.55 8.29 7.80 2ombB1 TYR 182 HA -0.09 0.38 1.05 -0.75 4.56 5.14 2ombB1 TYR 182 HB2 -0.10 -0.02 0.10 -0.04 3.06 3.00 2ombB1 TYR 182 HB3 -0.12 0.00 -0.00 -0.04 2.98 2.82 2ombB1 TYR 182 HD2 -0.00 0.09 -0.02 -0.04 7.15 7.18 2ombB1 TYR 182 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 2ombB1 LEU 183 H -0.43 0.40 0.10 -0.55 8.37 7.89 2ombB1 LEU 183 HA -0.47 0.32 0.94 -0.75 4.35 4.39 2ombB1 LEU 183 HB2 -2.05 -0.04 -0.13 -0.04 1.64 -0.63 2ombB1 LEU 183 HB3 -1.11 -0.04 0.18 -0.04 1.64 0.63 2ombB1 LEU 183 HG -0.39 0.13 -0.07 -0.04 1.64 1.26 2ombB1 LEU 183 HD13 -0.38 0.02 -0.17 -0.04 0.93 0.35 2ombB1 LEU 183 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 2ombB1 SER 184 H -0.19 0.19 0.07 -0.55 8.46 7.98 2ombB1 SER 184 HA -0.21 0.09 0.61 -0.75 4.49 4.22 2ombB1 SER 184 HB2 -0.12 -0.01 0.12 -0.04 3.95 3.89 2ombB1 SER 184 HB3 -0.12 0.06 0.15 -0.04 3.93 3.97 2ombB1 LEU 185 H -0.19 0.48 0.37 -0.55 8.37 8.48 2ombB1 LEU 185 HA -0.14 0.13 0.71 -0.75 4.35 4.30 2ombB1 LEU 185 HB2 -0.38 0.03 -0.17 -0.04 1.64 1.08 2ombB1 LEU 185 HB3 -0.17 0.04 0.00 -0.04 1.64 1.47 2ombB1 LEU 185 HG -0.10 -0.15 0.04 -0.04 1.64 1.39 2ombB1 LEU 185 HD13 -0.31 0.07 -0.03 -0.04 0.93 0.62 2ombB1 LEU 185 HD23 -0.36 0.01 -0.08 -0.04 0.89 0.42 2ombB1 THR 186 H -0.01 0.11 0.14 -0.55 8.28 7.96 2ombB1 THR 186 HA -0.00 0.32 0.91 -0.75 4.39 4.86 2ombB1 THR 186 HB 0.04 -0.05 0.04 -0.04 4.32 4.30 2ombB1 THR 186 HG23 -0.00 0.04 -0.03 -0.04 1.22 1.18 2ombB1 PRO 187 HA 0.14 0.15 0.38 -0.51 4.44 4.60 2ombB1 PRO 187 HB2 0.06 0.03 0.15 -0.04 2.28 2.48 2ombB1 PRO 187 HB3 0.06 0.14 0.12 -0.04 2.02 2.30 2ombB1 PRO 187 HG2 0.05 -0.15 0.16 -0.04 2.03 2.04 2ombB1 PRO 187 HG3 0.03 0.15 0.12 -0.04 2.03 2.30 2ombB1 PRO 187 HD2 0.03 0.10 0.21 -0.04 3.68 3.97 2ombB1 PRO 187 HD3 0.03 0.27 0.17 -0.04 3.65 4.08 2ombB1 GLU 188 H 0.06 0.20 0.08 -0.55 8.60 8.40 2ombB1 GLU 188 HA 0.06 0.09 0.33 -0.75 4.29 4.02 2ombB1 GLU 188 HB2 0.05 0.05 0.05 -0.04 2.09 2.20 2ombB1 GLU 188 HB3 0.04 0.05 0.11 -0.04 1.99 2.15 2ombB1 GLU 188 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 2ombB1 GLU 188 HG3 0.05 -0.03 0.08 -0.04 2.34 2.40 2ombB1 GLN 189 H 0.11 0.02 -0.95 -0.55 8.47 7.11 2ombB1 GLN 189 HA 0.18 0.11 0.57 -0.75 4.36 4.47 2ombB1 GLN 189 HB2 0.08 -0.11 -0.01 -0.04 2.15 2.06 2ombB1 GLN 189 HB3 0.08 0.04 -0.04 -0.04 2.02 2.06 2ombB1 GLN 189 HG2 0.09 -0.02 -0.04 -0.04 2.40 2.40 2ombB1 GLN 189 HG3 0.05 0.03 0.00 -0.04 2.39 2.43 2ombB1 GLN 189 HE21 0.43 0.02 0.03 -0.04 6.97 7.41 2ombB1 GLN 189 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.80 2ombB1 TRP 190 H 0.28 0.67 0.08 -0.55 7.97 8.45 2ombB1 TRP 190 HA 0.10 0.09 0.58 -0.75 4.62 4.63 2ombB1 TRP 190 HB2 -0.11 -0.07 0.08 -0.04 3.23 3.08 2ombB1 TRP 190 HB3 -0.01 0.11 0.10 -0.04 3.23 3.38 2ombB1 TRP 190 HD1 -0.12 0.01 0.09 -0.04 7.22 7.17 2ombB1 TRP 190 HE1 0.11 0.02 -0.00 -0.04 10.20 10.29 2ombB1 TRP 190 HE3 -0.00 0.03 -0.08 -0.04 7.59 7.50 2ombB1 TRP 190 HZ2 0.06 0.03 -0.05 -0.04 7.44 7.43 2ombB1 TRP 190 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.04 2ombB1 TRP 190 HH2 0.04 0.03 -0.00 -0.04 7.19 7.21 2ombB1 LYS 191 H 0.11 0.11 -0.35 -0.55 8.42 7.74 2ombB1 LYS 191 HA -0.26 0.11 0.42 -0.75 4.32 3.84 2ombB1 LYS 191 HB2 0.01 0.05 -0.04 -0.04 1.87 1.84 2ombB1 LYS 191 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.64 2ombB1 LYS 191 HG2 -0.05 0.00 -0.13 -0.04 1.46 1.24 2ombB1 LYS 191 HG3 0.06 0.30 -0.10 -0.04 1.46 1.68 2ombB1 LYS 191 HD2 0.03 -0.05 -0.06 -0.04 1.69 1.56 2ombB1 LYS 191 HD3 -0.00 0.03 -0.09 -0.04 1.68 1.57 2ombB1 LYS 191 HE2 0.05 0.06 -0.15 -0.04 2.99 2.91 2ombB1 LYS 191 HE3 0.08 -0.27 -0.75 -0.04 2.99 2.01 2ombB1 SER 192 H 0.13 0.18 -0.32 -0.55 8.46 7.91 2ombB1 SER 192 HA 0.03 0.01 0.37 -0.75 4.49 4.15 2ombB1 SER 192 HB2 0.07 -0.07 0.03 -0.04 3.95 3.95 2ombB1 SER 192 HB3 0.11 0.08 0.17 -0.04 3.93 4.25 2ombB1 HIS 193 H 0.55 0.30 -0.03 -0.55 8.41 8.68 2ombB1 HIS 193 HA -0.02 -0.02 0.42 -0.75 4.63 4.26 2ombB1 HIS 193 HB2 0.11 0.05 0.10 -0.04 3.26 3.48 2ombB1 HIS 193 HB3 -0.32 -0.06 -0.15 -0.04 3.20 2.62 2ombB1 HIS 193 HD2 -0.12 0.36 0.02 -0.04 6.97 7.19 2ombB1 HIS 193 HE1 0.08 -0.05 0.03 -0.04 7.75 7.77 2ombB1 ARG 194 H -0.02 0.12 0.27 -0.55 8.46 8.28 2ombB1 ARG 194 HA -0.01 0.14 0.31 -0.75 4.34 4.02 2ombB1 ARG 194 HB2 -0.03 -0.06 0.17 -0.04 1.90 1.94 2ombB1 ARG 194 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 2ombB1 ARG 194 HG2 -0.02 -0.06 0.07 -0.04 1.67 1.61 2ombB1 ARG 194 HG3 -0.02 0.01 0.11 -0.04 1.67 1.72 2ombB1 ARG 194 HD2 -0.03 -0.06 0.08 -0.04 3.22 3.17 2ombB1 ARG 194 HD3 -0.03 0.25 0.15 -0.04 3.22 3.55 2ombB1 SER 195 H -0.00 0.02 -0.46 -0.55 8.46 7.47 2ombB1 SER 195 HA 0.18 0.13 0.60 -0.75 4.49 4.65 2ombB1 SER 195 HB2 0.05 0.20 -0.03 -0.04 3.95 4.13 2ombB1 SER 195 HB3 0.03 -0.13 -0.12 -0.04 3.93 3.67 2ombB1 TYR 196 H 0.47 0.43 0.30 -0.55 8.29 8.94 2ombB1 TYR 196 HA 0.22 0.05 0.95 -0.75 4.56 5.02 2ombB1 TYR 196 HB2 0.35 0.09 0.15 -0.04 3.06 3.61 2ombB1 TYR 196 HB3 0.42 -0.02 0.06 -0.04 2.98 3.40 2ombB1 TYR 196 HD2 0.33 0.03 0.01 -0.04 7.15 7.49 2ombB1 TYR 196 HE2 0.12 0.08 0.02 -0.04 6.85 7.03 2ombB1 SER 197 H 0.38 0.22 0.24 -0.55 8.46 8.76 2ombB1 SER 197 HA 0.02 0.18 0.93 -0.75 4.49 4.86 2ombB1 SER 197 HB2 -0.01 -0.08 0.01 -0.04 3.95 3.83 2ombB1 SER 197 HB3 -0.06 0.04 0.03 -0.04 3.93 3.90 2ombB1 CYS 198 H -0.31 0.74 0.42 -0.55 8.50 8.80 2ombB1 CYS 198 HA -1.42 0.20 0.92 -0.75 4.58 3.52 2ombB1 CYS 198 HB2 -0.97 -0.00 -0.10 -0.04 2.97 1.85 2ombB1 CYS 198 HB3 -0.41 -0.00 0.03 -0.04 2.97 2.55 2ombB1 GLN 199 H -0.49 0.32 0.20 -0.55 8.47 7.95 2ombB1 GLN 199 HA -0.17 0.27 0.89 -0.75 4.36 4.60 2ombB1 GLN 199 HB2 -0.14 -0.02 -0.33 -0.04 2.15 1.62 2ombB1 GLN 199 HB3 -0.13 -0.07 0.05 -0.04 2.02 1.82 2ombB1 GLN 199 HG2 -0.07 -0.03 -0.23 -0.04 2.40 2.03 2ombB1 GLN 199 HG3 -0.08 0.07 -0.18 -0.04 2.39 2.16 2ombB1 GLN 199 HE21 -0.02 0.00 -0.13 -0.04 6.97 6.78 2ombB1 GLN 199 HE22 -0.03 -0.00 -0.14 -0.04 7.69 7.47 2ombB1 VAL 200 H -0.14 0.39 0.14 -0.55 8.24 8.08 2ombB1 VAL 200 HA -0.11 0.09 0.64 -0.75 4.13 4.00 2ombB1 VAL 200 HB -0.10 0.03 0.14 -0.04 2.12 2.15 2ombB1 VAL 200 HG13 -0.15 -0.00 -0.26 -0.04 0.97 0.52 2ombB1 VAL 200 HG23 -0.13 -0.00 -0.14 -0.04 0.95 0.64 2ombB1 THR 201 H -0.07 0.62 0.31 -0.55 8.28 8.60 2ombB1 THR 201 HA -0.03 0.34 0.98 -0.75 4.39 4.93 2ombB1 THR 201 HB -0.04 0.00 0.33 -0.04 4.32 4.57 2ombB1 THR 201 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.03 2ombB1 HIS 202 H 0.04 0.39 0.04 -0.55 8.41 8.34 2ombB1 HIS 202 HA -0.12 0.14 0.95 -0.75 4.63 4.85 2ombB1 HIS 202 HB2 -0.14 -0.05 -0.07 -0.04 3.26 2.96 2ombB1 HIS 202 HB3 -0.06 -0.01 0.12 -0.04 3.20 3.21 2ombB1 HIS 202 HD2 0.02 -0.07 -0.11 -0.04 6.97 6.76 2ombB1 HIS 202 HE1 0.14 0.14 -0.30 -0.04 7.75 7.68 2ombB1 GLU 203 H -0.20 0.21 0.10 -0.55 8.60 8.17 2ombB1 GLU 203 HA -0.13 -0.03 0.38 -0.75 4.29 3.75 2ombB1 GLU 203 HB2 -0.24 0.15 -0.01 -0.04 2.09 1.95 2ombB1 GLU 203 HB3 -0.13 -0.01 0.09 -0.04 1.99 1.89 2ombB1 GLU 203 HG2 -0.23 -0.02 0.06 -0.04 2.34 2.11 2ombB1 GLU 203 HG3 -0.62 0.02 -0.06 -0.04 2.34 1.64 2ombB1 GLY 204 H -0.06 0.08 -0.01 -0.55 8.43 7.89 2ombB1 GLY 204 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 2ombB1 GLY 204 HA3 -0.03 0.05 0.34 -0.51 4.01 3.86 2ombB1 SER 205 H -0.02 0.04 -0.70 -0.55 8.46 7.23 2ombB1 SER 205 HA -0.00 0.13 0.75 -0.75 4.49 4.62 2ombB1 SER 205 HB2 0.02 0.13 -0.13 -0.04 3.95 3.93 2ombB1 SER 205 HB3 0.05 0.14 0.01 -0.04 3.93 4.09 2ombB1 THR 206 H -0.01 0.24 0.10 -0.55 8.28 8.06 2ombB1 THR 206 HA -0.03 0.32 0.88 -0.75 4.39 4.80 2ombB1 THR 206 HB -0.02 -0.03 -0.03 -0.04 4.32 4.20 2ombB1 THR 206 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.80 2ombB1 VAL 207 H -0.05 0.52 0.24 -0.55 8.24 8.40 2ombB1 VAL 207 HA -0.04 0.15 0.94 -0.75 4.13 4.43 2ombB1 VAL 207 HB -0.06 -0.01 0.07 -0.04 2.12 2.08 2ombB1 VAL 207 HG13 -0.04 0.04 0.05 -0.04 0.97 0.98 2ombB1 VAL 207 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.77 2ombB1 GLU 208 H -0.05 0.16 0.19 -0.55 8.60 8.36 2ombB1 GLU 208 HA -0.11 0.32 1.06 -0.75 4.29 4.81 2ombB1 GLU 208 HB2 -0.05 -0.03 0.05 -0.04 2.09 2.02 2ombB1 GLU 208 HB3 -0.06 -0.02 -0.06 -0.04 1.99 1.81 2ombB1 GLU 208 HG2 -0.09 0.19 0.06 -0.04 2.34 2.45 2ombB1 GLU 208 HG3 -0.06 -0.03 -0.16 -0.04 2.34 2.05 2ombB1 LYS 209 H -0.13 0.43 0.24 -0.55 8.42 8.41 2ombB1 LYS 209 HA -0.06 0.11 0.69 -0.75 4.32 4.31 2ombB1 LYS 209 HB2 -0.14 -0.11 0.00 -0.04 1.87 1.58 2ombB1 LYS 209 HB3 -0.08 0.00 0.00 -0.04 1.79 1.67 2ombB1 LYS 209 HG2 -0.08 -0.00 -0.64 -0.04 1.46 0.69 2ombB1 LYS 209 HG3 -0.08 0.03 -0.25 -0.04 1.46 1.13 2ombB1 LYS 209 HD2 -0.06 -0.06 0.11 -0.04 1.69 1.64 2ombB1 LYS 209 HD3 -0.05 0.07 0.27 -0.04 1.68 1.93 2ombB1 LYS 209 HE2 -0.04 -0.06 0.06 -0.04 2.99 2.91 2ombB1 LYS 209 HE3 -0.05 0.44 0.16 -0.04 2.99 3.50 2ombB1 THR 210 H -0.02 0.21 0.18 -0.55 8.28 8.10 2ombB1 THR 210 HA 0.03 0.22 1.17 -0.75 4.39 5.05 2ombB1 THR 210 HB 0.05 0.09 -0.04 -0.04 4.32 4.38 2ombB1 THR 210 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2ombB1 VAL 211 H 0.16 0.79 0.29 -0.55 8.24 8.93 2ombB1 VAL 211 HA 0.10 0.11 0.85 -0.75 4.13 4.44 2ombB1 VAL 211 HB 0.21 -0.05 -0.09 -0.04 2.12 2.15 2ombB1 VAL 211 HG13 0.24 -0.02 -0.30 -0.04 0.97 0.86 2ombB1 VAL 211 HG23 0.05 0.01 -0.27 -0.04 0.95 0.70 2ombB1 ALA 212 H 0.12 0.13 0.13 -0.55 8.40 8.23 2ombB1 ALA 212 HA 0.18 0.18 0.98 -0.75 4.34 4.92 2ombB1 ALA 212 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 2ombB1 PRO 213 HA -0.17 -0.04 0.42 -0.51 4.44 4.13 2ombB1 PRO 213 HB2 -0.57 0.01 0.03 -0.04 2.28 1.71 2ombB1 PRO 213 HB3 -2.00 -0.05 0.03 -0.04 2.02 -0.04 2ombB1 PRO 213 HG2 -0.36 0.38 0.08 -0.04 2.03 2.09 2ombB1 PRO 213 HG3 -0.37 -0.10 0.10 -0.04 2.03 1.62 2ombB1 PRO 213 HD2 -0.03 0.31 0.20 -0.04 3.68 4.11 2ombB1 PRO 213 HD3 0.23 -0.00 0.34 -0.04 3.65 4.17 2ombB1 THR 214 H -0.12 0.20 0.22 -0.55 8.28 8.02 2ombB1 THR 214 HA -0.11 0.12 0.32 -0.75 4.39 3.96 2ombB1 THR 214 HB -0.02 0.38 -0.27 -0.04 4.32 4.37 2ombB1 THR 214 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.11 2ombB1 GLU 215 H -0.01 0.10 -0.06 -0.55 8.60 8.08 2ombB1 GLU 215 HA 0.03 0.10 0.48 -0.75 4.29 4.15 2ombB1 GLU 215 HB2 0.00 0.10 -0.15 -0.04 2.09 2.01 2ombB1 GLU 215 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2ombB1 GLU 215 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 2ombB1 GLU 215 HG3 0.03 -0.00 0.07 -0.04 2.34 2.39 2ombB1 CYS 216 H 0.02 0.14 0.05 -0.55 8.50 8.17 2ombB1 CYS 216 HA 0.02 0.03 0.34 -0.75 4.58 4.21 2ombB1 CYS 216 HB2 0.01 0.27 0.07 -0.04 2.97 3.28 2ombB1 CYS 216 HB3 0.01 -0.00 0.23 -0.04 2.97 3.17 2ombB1 SER 217 H 0.00 0.08 -0.04 -0.55 8.46 7.96 2ombB1 SER 217 HA -0.00 0.27 0.59 -0.75 4.49 4.59 2ombB1 SER 217 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.79 2ombB1 SER 217 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99