============================================================================= 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. HIS 5 0.900 35.837 28.371 -32.034 -99.200 -91.000 HIS 7 0.900 29.411 36.592 -25.574 -99.200 -91.000 PHE 12 1.000 26.743 22.745 -16.519 -99.200 -91.000 HIS 36 0.900 19.804 31.071 -23.462 -99.200 -91.000 HIS 49 0.900 28.528 32.524 6.221 -99.200 -91.000 PHE 96 1.000 27.820 5.899 -28.011 -99.200 -91.000 PHE 107 1.000 19.323 16.970 -24.620 -99.200 -91.000 HIS 120 0.900 35.592 18.326 -12.132 -99.200 -91.000 TYR 125 0.840 36.876 8.252 -18.386 -99.200 -91.000 PHE 127 1.000 34.845 17.514 -23.075 -99.200 -91.000 PHE 147 1.000 32.291 25.825 -30.938 -99.200 -91.000 TYR 166 0.840 41.521 22.656 -7.926 -99.200 -91.000 TYR 172 0.840 28.298 19.148 -3.733 -99.200 -91.000 TYR 176 0.840 28.329 24.598 -3.130 -99.200 -91.000 TRP 177 1.040 32.395 24.271 4.524 -99.200 -91.000 TRP6 177 1.020 33.503 24.085 6.608 -99.200 -91.000 HIS 184 0.900 27.224 4.655 -5.752 -99.200 -91.000 TRP 199 1.040 32.067 29.107 -5.182 -99.200 -91.000 TRP6 199 1.020 34.352 29.410 -5.770 -99.200 -91.000 TRP 207 1.040 38.345 29.472 -17.428 -99.200 -91.000 TRP6 207 1.020 37.976 27.365 -18.418 -99.200 -91.000 HIS 211 0.900 39.968 29.763 -21.013 -99.200 -91.000 PHE 215 1.000 33.385 15.724 -28.776 -99.200 -91.000 TYR 221 0.840 39.026 2.588 -26.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oa8B1 GLN 4 HA -0.06 -0.15 0.20 -0.75 4.36 3.59 2oa8B1 THR 5 H -0.08 0.01 0.07 -0.55 8.28 7.73 2oa8B1 THR 5 HA -0.09 0.03 0.60 -0.75 4.39 4.18 2oa8B1 THR 5 HB -0.09 -0.00 0.03 -0.04 4.32 4.22 2oa8B1 THR 5 HG23 -0.09 0.02 -0.04 -0.04 1.22 1.07 2oa8B1 LEU 6 H -0.15 0.01 0.06 -0.55 8.37 7.75 2oa8B1 LEU 6 HA -0.20 0.27 0.41 -0.75 4.35 4.08 2oa8B1 LEU 6 HB2 -0.24 -0.17 0.05 -0.04 1.64 1.25 2oa8B1 LEU 6 HB3 -0.23 0.01 -0.33 -0.04 1.64 1.05 2oa8B1 LEU 6 HG -0.19 0.36 -0.16 -0.04 1.64 1.61 2oa8B1 LEU 6 HD13 -0.13 -0.00 -0.21 -0.04 0.93 0.55 2oa8B1 LEU 6 HD23 -0.53 -0.08 -0.27 -0.04 0.89 -0.02 2oa8B1 PRO 7 HA -0.29 -0.05 0.37 -0.51 4.44 3.97 2oa8B1 PRO 7 HB2 -0.25 0.02 0.08 -0.04 2.28 2.08 2oa8B1 PRO 7 HB3 -0.31 -0.05 0.05 -0.04 2.02 1.67 2oa8B1 PRO 7 HG2 -0.25 0.19 -0.13 -0.04 2.03 1.79 2oa8B1 PRO 7 HG3 -0.24 -0.06 0.12 -0.04 2.03 1.81 2oa8B1 PRO 7 HD2 -0.23 0.46 0.35 -0.04 3.68 4.22 2oa8B1 PRO 7 HD3 -0.23 0.30 0.36 -0.04 3.65 4.03 2oa8B1 HIS 8 H -0.24 0.45 -0.04 -0.55 8.41 8.04 2oa8B1 HIS 8 HA -0.15 0.02 0.55 -0.75 4.63 4.30 2oa8B1 HIS 8 HB2 -0.74 0.05 0.02 -0.04 3.26 2.55 2oa8B1 HIS 8 HB3 -0.31 -0.05 0.01 -0.04 3.20 2.80 2oa8B1 HIS 8 HD2 -0.19 0.18 -0.20 -0.04 6.97 6.72 2oa8B1 HIS 8 HE1 0.10 -0.06 -0.03 -0.04 7.75 7.72 2oa8B1 GLY 9 H -0.11 0.05 -0.03 -0.55 8.43 7.79 2oa8B1 GLY 9 HA2 -0.24 0.01 0.17 -0.51 4.01 3.45 2oa8B1 GLY 9 HA3 -0.14 -0.07 0.36 -0.51 4.01 3.65 2oa8B1 HIS 10 H -0.08 0.04 0.07 -0.55 8.41 7.89 2oa8B1 HIS 10 HA -0.06 0.19 0.30 -0.75 4.63 4.30 2oa8B1 HIS 10 HB2 -0.03 -0.04 0.11 -0.04 3.26 3.26 2oa8B1 HIS 10 HB3 -0.04 0.05 0.05 -0.04 3.20 3.22 2oa8B1 HIS 10 HD2 -0.02 -0.03 0.02 -0.04 6.97 6.90 2oa8B1 HIS 10 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2oa8B1 GLN 12 HA -0.18 -0.19 0.08 -0.75 4.36 3.32 2oa8B1 GLN 12 HB2 -0.04 0.20 -0.26 -0.04 2.15 2.02 2oa8B1 GLN 12 HB3 -0.13 -0.15 -0.20 -0.04 2.02 1.50 2oa8B1 GLN 12 HG2 0.00 0.25 -0.17 -0.04 2.40 2.44 2oa8B1 GLN 12 HG3 0.02 -0.13 -0.14 -0.04 2.39 2.11 2oa8B1 GLN 12 HE21 0.02 -0.15 -0.17 -0.04 6.97 6.64 2oa8B1 GLN 12 HE22 0.02 0.25 -0.17 -0.04 7.69 7.75 2oa8B1 THR 13 H -0.05 0.54 0.31 -0.55 8.28 8.53 2oa8B1 THR 13 HA -0.07 0.14 0.98 -0.75 4.39 4.69 2oa8B1 THR 13 HB -0.01 -0.14 0.05 -0.04 4.32 4.18 2oa8B1 THR 13 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.93 2oa8B1 LEU 14 H -0.01 0.63 0.31 -0.55 8.37 8.74 2oa8B1 LEU 14 HA -0.10 0.25 0.95 -0.75 4.35 4.69 2oa8B1 LEU 14 HB2 -0.04 0.02 0.11 -0.04 1.64 1.69 2oa8B1 LEU 14 HB3 -0.55 -0.06 -0.02 -0.04 1.64 0.97 2oa8B1 LEU 14 HG -0.11 0.03 0.01 -0.04 1.64 1.53 2oa8B1 LEU 14 HD13 -0.00 0.04 -0.23 -0.04 0.93 0.70 2oa8B1 LEU 14 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 2oa8B1 ILE 15 H -0.10 0.70 0.13 -0.55 8.25 8.43 2oa8B1 ILE 15 HA 0.07 0.33 1.07 -0.75 4.18 4.89 2oa8B1 ILE 15 HB 0.05 -0.05 -0.02 -0.04 1.89 1.82 2oa8B1 ILE 15 HG12 0.08 0.02 -0.23 -0.04 1.49 1.32 2oa8B1 ILE 15 HG13 0.02 -0.01 -0.39 -0.04 1.21 0.79 2oa8B1 ILE 15 HG23 0.17 -0.02 -0.24 -0.04 0.93 0.80 2oa8B1 ILE 15 HD13 0.08 0.01 -0.15 -0.04 0.88 0.77 2oa8B1 PHE 16 H 0.21 0.56 0.22 -0.55 8.34 8.78 2oa8B1 PHE 16 HA 0.13 0.16 0.93 -0.75 4.62 5.09 2oa8B1 PHE 16 HB2 0.09 -0.03 0.17 -0.04 3.15 3.34 2oa8B1 PHE 16 HB3 0.09 -0.04 0.07 -0.04 3.06 3.14 2oa8B1 PHE 16 HD2 0.11 0.04 -0.00 -0.04 7.28 7.39 2oa8B1 PHE 16 HE2 0.10 0.00 -0.05 -0.04 7.38 7.39 2oa8B1 PHE 16 HZ 0.10 0.04 -0.07 -0.04 7.32 7.36 2oa8B1 LEU 17 H 0.22 0.68 0.53 -0.55 8.37 9.25 2oa8B1 LEU 17 HA 0.13 0.41 1.20 -0.75 4.35 5.33 2oa8B1 LEU 17 HB2 0.16 0.04 -0.20 -0.04 1.64 1.60 2oa8B1 LEU 17 HB3 0.20 -0.07 -0.01 -0.04 1.64 1.72 2oa8B1 LEU 17 HG 0.16 0.01 -0.11 -0.04 1.64 1.66 2oa8B1 LEU 17 HD13 0.16 -0.04 -0.25 -0.04 0.93 0.76 2oa8B1 LEU 17 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 2oa8B1 ASP 18 H 0.08 0.62 0.38 -0.55 8.40 8.93 2oa8B1 ASP 18 HA 0.08 0.05 0.67 -0.75 4.63 4.68 2oa8B1 ASP 18 HB2 0.06 0.02 -0.07 -0.04 2.71 2.69 2oa8B1 ASP 18 HB3 0.05 0.04 0.09 -0.04 2.70 2.84 2oa8B1 LEU 19 H 0.10 0.16 0.17 -0.55 8.37 8.26 2oa8B1 LEU 19 HA 0.09 0.22 0.95 -0.75 4.35 4.85 2oa8B1 LEU 19 HB2 0.17 -0.07 0.01 -0.04 1.64 1.71 2oa8B1 LEU 19 HB3 0.12 0.15 0.08 -0.04 1.64 1.95 2oa8B1 LEU 19 HG 0.10 -0.11 -0.10 -0.04 1.64 1.49 2oa8B1 LEU 19 HD13 0.07 0.01 -0.02 -0.04 0.93 0.94 2oa8B1 LEU 19 HD23 0.12 0.02 0.04 -0.04 0.89 1.03 2oa8B1 GLU 20 H 0.08 0.39 0.26 -0.55 8.60 8.78 2oa8B1 GLU 20 HA 0.08 0.18 0.79 -0.75 4.29 4.60 2oa8B1 GLU 20 HB2 0.06 -0.08 0.08 -0.04 2.09 2.10 2oa8B1 GLU 20 HB3 0.05 0.09 0.13 -0.04 1.99 2.21 2oa8B1 GLU 20 HG2 0.04 -0.17 -0.12 -0.04 2.34 2.05 2oa8B1 GLU 20 HG3 0.03 0.11 0.00 -0.04 2.34 2.44 2oa8B1 ALA 21 H 0.09 0.31 0.20 -0.55 8.40 8.46 2oa8B1 ALA 21 HA 0.09 0.15 0.71 -0.75 4.34 4.55 2oa8B1 ALA 21 HB3 0.17 0.02 -0.19 -0.04 1.41 1.37 2oa8B1 THR 22 H 0.08 0.26 0.22 -0.55 8.28 8.29 2oa8B1 THR 22 HA 0.04 0.07 0.51 -0.75 4.39 4.26 2oa8B1 THR 22 HB 0.03 0.10 0.21 -0.04 4.32 4.62 2oa8B1 THR 22 HG23 0.04 0.08 -0.05 -0.04 1.22 1.25 2oa8B1 GLY 23 H 0.11 0.19 -0.17 -0.55 8.43 8.00 2oa8B1 GLY 23 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 2oa8B1 GLY 23 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 2oa8B1 LEU 24 H 0.05 0.11 0.13 -0.55 8.37 8.11 2oa8B1 LEU 24 HA 0.22 0.22 0.63 -0.75 4.35 4.66 2oa8B1 LEU 24 HB2 0.03 -0.04 0.07 -0.04 1.64 1.67 2oa8B1 LEU 24 HB3 0.06 0.07 0.10 -0.04 1.64 1.82 2oa8B1 LEU 24 HG -0.00 -0.10 -0.06 -0.04 1.64 1.44 2oa8B1 LEU 24 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 2oa8B1 LEU 24 HD23 -0.07 0.04 -0.03 -0.04 0.89 0.78 2oa8B1 PRO 25 HA 0.07 0.13 0.29 -0.51 4.44 4.43 2oa8B1 PRO 25 HB2 0.07 -0.03 0.13 -0.04 2.28 2.41 2oa8B1 PRO 25 HB3 0.07 0.16 0.10 -0.04 2.02 2.31 2oa8B1 PRO 25 HG2 0.18 0.09 0.11 -0.04 2.03 2.36 2oa8B1 PRO 25 HG3 0.22 0.11 0.14 -0.04 2.03 2.45 2oa8B1 PRO 25 HD2 0.11 0.08 0.18 -0.04 3.68 4.01 2oa8B1 PRO 25 HD3 0.30 0.10 0.25 -0.04 3.65 4.26 2oa8B1 SER 26 H 0.03 0.06 -0.14 -0.55 8.46 7.86 2oa8B1 SER 26 HA -0.01 0.14 0.36 -0.75 4.49 4.22 2oa8B1 SER 26 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2oa8B1 SER 26 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2oa8B1 SER 27 H -0.01 0.51 -0.38 -0.55 8.46 8.04 2oa8B1 SER 27 HA -0.05 0.11 0.57 -0.75 4.49 4.36 2oa8B1 SER 27 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.88 2oa8B1 SER 27 HB3 -0.01 -0.13 0.01 -0.04 3.93 3.76 2oa8B1 ARG 28 H -0.14 0.42 -0.25 -0.55 8.46 7.93 2oa8B1 ARG 28 HA -0.60 0.12 0.31 -0.75 4.34 3.41 2oa8B1 ARG 28 HB2 -0.40 0.09 0.15 -0.04 1.90 1.70 2oa8B1 ARG 28 HB3 -1.34 0.01 0.13 -0.04 1.80 0.57 2oa8B1 ARG 28 HG2 -0.70 0.06 0.03 -0.04 1.67 1.01 2oa8B1 ARG 28 HG3 -0.30 -0.00 -0.13 -0.04 1.67 1.19 2oa8B1 ARG 28 HD2 -0.15 -0.04 -0.03 -0.04 3.22 2.96 2oa8B1 ARG 28 HD3 -0.19 -0.03 -0.08 -0.04 3.22 2.88 2oa8B1 PRO 29 HA 0.02 0.05 0.14 -0.51 4.44 4.14 2oa8B1 PRO 29 HB2 0.10 -0.07 -0.15 -0.04 2.28 2.12 2oa8B1 PRO 29 HB3 0.09 -0.12 -0.26 -0.04 2.02 1.68 2oa8B1 PRO 29 HG2 0.02 0.05 -0.12 -0.04 2.03 1.94 2oa8B1 PRO 29 HG3 0.11 0.00 -0.37 -0.04 2.03 1.73 2oa8B1 PRO 29 HD2 0.10 0.19 0.07 -0.04 3.68 4.00 2oa8B1 PRO 29 HD3 0.01 0.10 -0.13 -0.04 3.65 3.58 2oa8B1 GLU 30 H 0.06 0.02 0.18 -0.55 8.60 8.31 2oa8B1 GLU 30 HA 0.07 0.25 0.91 -0.75 4.29 4.76 2oa8B1 GLU 30 HB2 0.06 -0.06 0.10 -0.04 2.09 2.15 2oa8B1 GLU 30 HB3 0.06 0.04 0.11 -0.04 1.99 2.16 2oa8B1 GLU 30 HG2 0.11 0.20 -0.11 -0.04 2.34 2.50 2oa8B1 GLU 30 HG3 0.05 0.07 -0.15 -0.04 2.34 2.27 2oa8B1 VAL 31 H 0.03 0.18 0.10 -0.55 8.24 8.00 2oa8B1 VAL 31 HA 0.10 0.16 0.69 -0.75 4.13 4.32 2oa8B1 VAL 31 HB 0.20 -0.01 0.09 -0.04 2.12 2.36 2oa8B1 VAL 31 HG13 0.20 0.03 -0.11 -0.04 0.97 1.05 2oa8B1 VAL 31 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2oa8B1 THR 32 H 0.09 0.39 0.25 -0.55 8.28 8.46 2oa8B1 THR 32 HA 0.07 0.55 0.84 -0.75 4.39 5.10 2oa8B1 THR 32 HB 0.05 -0.05 0.01 -0.04 4.32 4.28 2oa8B1 THR 32 HG23 0.06 0.03 -0.24 -0.04 1.22 1.03 2oa8B1 GLU 33 H 0.08 0.29 0.29 -0.55 8.60 8.71 2oa8B1 GLU 33 HA 0.03 0.33 0.84 -0.75 4.29 4.73 2oa8B1 GLU 33 HB2 0.03 0.09 -0.21 -0.04 2.09 1.96 2oa8B1 GLU 33 HB3 0.04 -0.16 0.04 -0.04 1.99 1.87 2oa8B1 GLU 33 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 2oa8B1 GLU 33 HG3 0.01 0.12 -0.01 -0.04 2.34 2.42 2oa8B1 LEU 34 H 0.01 0.58 0.36 -0.55 8.37 8.76 2oa8B1 LEU 34 HA 0.05 0.20 0.98 -0.75 4.35 4.83 2oa8B1 LEU 34 HB2 0.08 0.03 -0.02 -0.04 1.64 1.69 2oa8B1 LEU 34 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.61 2oa8B1 LEU 34 HG 0.02 0.06 -0.13 -0.04 1.64 1.55 2oa8B1 LEU 34 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 2oa8B1 LEU 34 HD23 -0.09 -0.01 -0.31 -0.04 0.89 0.44 2oa8B1 CYS 35 H 0.03 0.73 0.40 -0.55 8.50 9.12 2oa8B1 CYS 35 HA -0.04 0.35 1.13 -0.75 4.58 5.26 2oa8B1 CYS 35 HB2 0.00 -0.17 -0.17 -0.04 2.97 2.60 2oa8B1 CYS 35 HB3 0.03 0.01 -0.18 -0.04 2.97 2.79 2oa8B1 LEU 36 H -0.08 0.77 0.40 -0.55 8.37 8.91 2oa8B1 LEU 36 HA 0.08 0.35 0.92 -0.75 4.35 4.95 2oa8B1 LEU 36 HB2 -0.29 -0.04 0.11 -0.04 1.64 1.38 2oa8B1 LEU 36 HB3 0.04 0.01 -0.08 -0.04 1.64 1.57 2oa8B1 LEU 36 HG 0.09 0.05 -0.07 -0.04 1.64 1.67 2oa8B1 LEU 36 HD13 -0.01 0.03 -0.24 -0.04 0.93 0.67 2oa8B1 LEU 36 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 2oa8B1 LEU 37 H 0.20 0.61 0.24 -0.55 8.37 8.88 2oa8B1 LEU 37 HA 0.20 0.30 0.94 -0.75 4.35 5.03 2oa8B1 LEU 37 HB2 0.13 -0.07 -0.06 -0.04 1.64 1.60 2oa8B1 LEU 37 HB3 0.28 -0.07 0.18 -0.04 1.64 1.99 2oa8B1 LEU 37 HG 0.13 0.08 -0.04 -0.04 1.64 1.77 2oa8B1 LEU 37 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2oa8B1 LEU 37 HD23 0.20 0.01 -0.28 -0.04 0.89 0.79 2oa8B1 ALA 38 H 0.30 0.58 0.22 -0.55 8.40 8.95 2oa8B1 ALA 38 HA 0.16 0.24 1.03 -0.75 4.34 5.01 2oa8B1 ALA 38 HB3 0.08 -0.02 -0.01 -0.04 1.41 1.42 2oa8B1 VAL 39 H 0.13 0.84 0.44 -0.55 8.24 9.10 2oa8B1 VAL 39 HA 0.13 0.14 0.95 -0.75 4.13 4.60 2oa8B1 VAL 39 HB 0.26 -0.02 -0.16 -0.04 2.12 2.16 2oa8B1 VAL 39 HG13 0.31 0.04 -0.02 -0.04 0.97 1.25 2oa8B1 VAL 39 HG23 0.15 0.06 0.08 -0.04 0.95 1.19 2oa8B1 HIS 40 H 0.18 0.15 0.18 -0.55 8.41 8.36 2oa8B1 HIS 40 HA 0.03 0.26 0.69 -0.75 4.63 4.86 2oa8B1 HIS 40 HB2 0.02 0.07 0.15 -0.04 3.26 3.46 2oa8B1 HIS 40 HB3 0.03 -0.18 0.13 -0.04 3.20 3.14 2oa8B1 HIS 40 HD2 0.00 0.05 0.01 -0.04 6.97 6.98 2oa8B1 HIS 40 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 2oa8B1 ARG 41 H -0.44 0.88 0.38 -0.55 8.46 8.74 2oa8B1 ARG 41 HA 0.01 0.05 0.37 -0.75 4.34 4.02 2oa8B1 ARG 41 HB2 -0.03 -0.03 0.04 -0.04 1.90 1.84 2oa8B1 ARG 41 HB3 -0.10 0.15 0.07 -0.04 1.80 1.88 2oa8B1 ARG 41 HG2 -0.36 0.11 0.14 -0.04 1.67 1.52 2oa8B1 ARG 41 HG3 -0.04 -0.09 -0.11 -0.04 1.67 1.39 2oa8B1 ARG 41 HD2 -0.09 0.11 -0.04 -0.04 3.22 3.16 2oa8B1 ARG 41 HD3 -0.10 -0.04 -0.05 -0.04 3.22 3.00 2oa8B1 ARG 42 H 0.36 0.05 -0.48 -0.55 8.46 7.83 2oa8B1 ARG 42 HA 0.10 0.11 0.17 -0.75 4.34 3.96 2oa8B1 ARG 42 HB2 0.35 0.03 0.04 -0.04 1.90 2.28 2oa8B1 ARG 42 HB3 0.15 -0.02 0.00 -0.04 1.80 1.89 2oa8B1 ARG 42 HG2 0.01 0.00 -0.05 -0.04 1.67 1.59 2oa8B1 ARG 42 HG3 0.05 -0.00 -0.08 -0.04 1.67 1.59 2oa8B1 ARG 42 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2oa8B1 ARG 42 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2oa8B1 ALA 43 H 0.14 0.27 -0.17 -0.55 8.40 8.09 2oa8B1 ALA 43 HA 0.06 0.05 0.58 -0.75 4.34 4.28 2oa8B1 ALA 43 HB3 0.09 0.03 0.13 -0.04 1.41 1.62 2oa8B1 LEU 44 H 0.09 0.43 -0.53 -0.55 8.37 7.82 2oa8B1 LEU 44 HA 0.08 0.10 0.81 -0.75 4.35 4.58 2oa8B1 LEU 44 HB2 0.10 0.15 0.11 -0.04 1.64 1.95 2oa8B1 LEU 44 HB3 0.11 -0.01 0.22 -0.04 1.64 1.92 2oa8B1 LEU 44 HG 0.19 0.00 -0.09 -0.04 1.64 1.70 2oa8B1 LEU 44 HD13 0.23 -0.01 0.01 -0.04 0.93 1.12 2oa8B1 LEU 44 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 2oa8B1 GLU 45 H 0.05 0.43 -0.22 -0.55 8.60 8.31 2oa8B1 GLU 45 HA 0.03 0.11 0.46 -0.75 4.29 4.13 2oa8B1 GLU 45 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 2oa8B1 GLU 45 HB3 0.02 -0.05 0.16 -0.04 1.99 2.08 2oa8B1 GLU 45 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 2oa8B1 GLU 45 HG3 0.04 0.21 -0.39 -0.04 2.34 2.15 2oa8B1 ASN 46 H 0.04 -0.05 -0.15 -0.55 8.53 7.82 2oa8B1 ASN 46 HA 0.02 0.17 0.76 -0.75 4.76 4.95 2oa8B1 ASN 46 HB2 0.04 0.03 0.14 -0.04 2.88 3.06 2oa8B1 ASN 46 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 2oa8B1 ASN 46 HD21 0.02 -0.08 -0.08 -0.04 7.03 6.85 2oa8B1 ASN 46 HD22 0.04 0.13 -0.20 -0.04 7.74 7.66 2oa8B1 THR 47 H 0.04 -0.03 0.01 -0.55 8.28 7.75 2oa8B1 THR 47 HA 0.02 0.02 0.58 -0.75 4.39 4.25 2oa8B1 THR 47 HB 0.03 -0.05 0.09 -0.04 4.32 4.36 2oa8B1 THR 47 HG23 0.04 0.07 0.03 -0.04 1.22 1.32 2oa8B1 SER 48 H 0.01 0.04 0.16 -0.55 8.46 8.13 2oa8B1 SER 48 HA 0.00 0.07 0.38 -0.75 4.49 4.19 2oa8B1 SER 48 HB2 -0.00 0.00 0.11 -0.04 3.95 4.02 2oa8B1 SER 48 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2oa8B1 ILE 49 H -0.00 0.04 0.11 -0.55 8.25 7.85 2oa8B1 ILE 49 HA -0.01 0.08 0.67 -0.75 4.18 4.16 2oa8B1 ILE 49 HB -0.01 0.06 -0.07 -0.04 1.89 1.83 2oa8B1 ILE 49 HG12 -0.01 -0.03 0.14 -0.04 1.49 1.56 2oa8B1 ILE 49 HG13 -0.01 -0.03 0.10 -0.04 1.21 1.23 2oa8B1 ILE 49 HG23 -0.01 0.00 0.06 -0.04 0.93 0.94 2oa8B1 ILE 49 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 2oa8B1 SER 50 H -0.00 0.16 0.18 -0.55 8.46 8.25 2oa8B1 SER 50 HA -0.00 0.04 0.61 -0.75 4.49 4.38 2oa8B1 SER 50 HB2 0.06 0.11 0.09 -0.04 3.95 4.16 2oa8B1 SER 50 HB3 0.03 -0.03 0.19 -0.04 3.93 4.07 2oa8B1 GLN 51 H -0.03 0.28 0.20 -0.55 8.47 8.37 2oa8B1 GLN 51 HA -0.07 0.11 0.79 -0.75 4.36 4.45 2oa8B1 GLN 51 HB2 -0.03 -0.02 0.08 -0.04 2.15 2.15 2oa8B1 GLN 51 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.94 2oa8B1 GLN 51 HG2 -0.02 0.17 -0.21 -0.04 2.40 2.31 2oa8B1 GLN 51 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.26 2oa8B1 GLN 51 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.82 2oa8B1 GLN 51 HE22 -0.01 0.02 -0.07 -0.04 7.69 7.59 2oa8B1 GLY 52 H -0.22 0.17 0.07 -0.55 8.43 7.90 2oa8B1 GLY 52 HA2 -0.08 -0.07 0.25 -0.51 4.01 3.61 2oa8B1 GLY 52 HA3 -0.10 0.26 0.80 -0.51 4.01 4.46 2oa8B1 HIS 53 H -0.00 0.19 0.12 -0.55 8.41 8.18 2oa8B1 HIS 53 HA -0.11 -0.02 -0.03 -0.75 4.63 3.72 2oa8B1 HIS 53 HB2 -0.11 -0.07 0.04 -0.04 3.26 3.08 2oa8B1 HIS 53 HB3 -0.20 0.02 0.05 -0.04 3.20 3.02 2oa8B1 HIS 53 HD2 -0.05 -0.10 -0.23 -0.04 6.97 6.55 2oa8B1 HIS 53 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.66 2oa8B1 PRO 54 HA -0.22 0.07 0.29 -0.51 4.44 4.06 2oa8B1 PRO 54 HB2 -0.00 0.23 -0.20 -0.04 2.28 2.27 2oa8B1 PRO 54 HB3 -0.59 0.03 -0.03 -0.04 2.02 1.39 2oa8B1 PRO 54 HG2 0.02 0.10 0.06 -0.04 2.03 2.17 2oa8B1 PRO 54 HG3 -0.53 -0.05 0.06 -0.04 2.03 1.46 2oa8B1 PRO 54 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 2oa8B1 PRO 54 HD3 -0.11 0.03 0.25 -0.04 3.65 3.78 2oa8B1 PRO 55 HA -0.05 0.07 0.23 -0.51 4.44 4.18 2oa8B1 PRO 55 HB2 0.26 0.08 0.02 -0.04 2.28 2.60 2oa8B1 PRO 55 HB3 0.12 -0.02 0.02 -0.04 2.02 2.10 2oa8B1 PRO 55 HG2 0.11 0.06 0.10 -0.04 2.03 2.27 2oa8B1 PRO 55 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 2oa8B1 PRO 55 HD2 0.07 0.26 0.14 -0.04 3.68 4.11 2oa8B1 PRO 55 HD3 -0.10 -0.04 0.16 -0.04 3.65 3.63 2oa8B1 PRO 56 HA -0.02 -0.01 0.40 -0.51 4.44 4.29 2oa8B1 PRO 56 HB2 -0.04 -0.01 -0.11 -0.04 2.28 2.08 2oa8B1 PRO 56 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 2oa8B1 PRO 56 HG2 -0.03 0.10 0.13 -0.04 2.03 2.19 2oa8B1 PRO 56 HG3 -0.02 -0.01 0.08 -0.04 2.03 2.03 2oa8B1 PRO 56 HD2 -0.03 -0.00 -0.00 -0.04 3.68 3.61 2oa8B1 PRO 56 HD3 -0.06 0.13 0.05 -0.04 3.65 3.74 2oa8B1 VAL 57 H -0.15 0.02 0.07 -0.55 8.24 7.64 2oa8B1 VAL 57 HA -1.12 0.12 0.45 -0.75 4.13 2.83 2oa8B1 VAL 57 HB -0.15 -0.07 0.06 -0.04 2.12 1.92 2oa8B1 VAL 57 HG13 -0.22 0.03 -0.06 -0.04 0.97 0.67 2oa8B1 VAL 57 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.65 2oa8B1 PRO 58 HA -0.06 -0.00 0.49 -0.51 4.44 4.36 2oa8B1 PRO 58 HB2 -0.02 -0.02 -0.09 -0.04 2.28 2.10 2oa8B1 PRO 58 HB3 0.00 0.01 0.06 -0.04 2.02 2.06 2oa8B1 PRO 58 HG2 0.09 0.09 -0.06 -0.04 2.03 2.11 2oa8B1 PRO 58 HG3 0.07 0.09 0.02 -0.04 2.03 2.17 2oa8B1 PRO 58 HD2 -0.46 -0.04 0.13 -0.04 3.68 3.28 2oa8B1 PRO 58 HD3 -0.47 0.28 0.16 -0.04 3.65 3.58 2oa8B1 ARG 59 H -0.03 0.06 0.10 -0.55 8.46 8.04 2oa8B1 ARG 59 HA -0.02 0.07 0.54 -0.75 4.34 4.17 2oa8B1 ARG 59 HB2 -0.01 -0.07 0.14 -0.04 1.90 1.91 2oa8B1 ARG 59 HB3 -0.00 0.15 -0.09 -0.04 1.80 1.81 2oa8B1 ARG 59 HG2 -0.01 0.01 0.04 -0.04 1.67 1.66 2oa8B1 ARG 59 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.64 2oa8B1 ARG 59 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2oa8B1 ARG 59 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2oa8B1 PRO 60 HA -0.01 0.11 0.52 -0.51 4.44 4.54 2oa8B1 PRO 60 HB2 0.01 0.14 -0.03 -0.04 2.28 2.35 2oa8B1 PRO 60 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 2oa8B1 PRO 60 HG2 -0.00 0.00 0.03 -0.04 2.03 2.02 2oa8B1 PRO 60 HG3 -0.01 -0.04 0.04 -0.04 2.03 1.98 2oa8B1 PRO 60 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 2oa8B1 PRO 60 HD3 -0.02 0.17 0.11 -0.04 3.65 3.87 2oa8B1 PRO 61 HA 0.03 0.04 0.55 -0.51 4.44 4.55 2oa8B1 PRO 61 HB2 0.06 0.08 -0.13 -0.04 2.28 2.25 2oa8B1 PRO 61 HB3 0.05 -0.06 0.12 -0.04 2.02 2.09 2oa8B1 PRO 61 HG2 0.09 -0.01 0.00 -0.04 2.03 2.07 2oa8B1 PRO 61 HG3 0.06 0.16 0.06 -0.04 2.03 2.26 2oa8B1 PRO 61 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 2oa8B1 PRO 61 HD3 0.01 0.19 0.12 -0.04 3.65 3.93 2oa8B1 ARG 62 H 0.02 0.08 0.11 -0.55 8.46 8.12 2oa8B1 ARG 62 HA 0.02 0.15 0.53 -0.75 4.34 4.29 2oa8B1 ARG 62 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2oa8B1 ARG 62 HB3 0.02 -0.07 0.12 -0.04 1.80 1.82 2oa8B1 ARG 62 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 2oa8B1 ARG 62 HG3 0.01 -0.01 -0.28 -0.04 1.67 1.35 2oa8B1 ARG 62 HD2 0.01 0.06 0.09 -0.04 3.22 3.34 2oa8B1 ARG 62 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2oa8B1 VAL 63 H 0.03 0.04 -0.04 -0.55 8.24 7.72 2oa8B1 VAL 63 HA 0.03 0.14 0.66 -0.75 4.13 4.21 2oa8B1 VAL 63 HB 0.03 -0.06 0.17 -0.04 2.12 2.22 2oa8B1 VAL 63 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2oa8B1 VAL 63 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 2oa8B1 VAL 64 H 0.05 0.37 0.21 -0.55 8.24 8.31 2oa8B1 VAL 64 HA 0.09 0.21 0.68 -0.75 4.13 4.35 2oa8B1 VAL 64 HB 0.08 0.05 -0.20 -0.04 2.12 2.01 2oa8B1 VAL 64 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2oa8B1 VAL 64 HG23 0.12 0.01 -0.16 -0.04 0.95 0.88 2oa8B1 ASP 65 H 0.11 0.53 0.27 -0.55 8.40 8.76 2oa8B1 ASP 65 HA 0.13 0.18 0.94 -0.75 4.63 5.12 2oa8B1 ASP 65 HB2 0.02 -0.03 0.09 -0.04 2.71 2.75 2oa8B1 ASP 65 HB3 0.16 0.01 -0.06 -0.04 2.70 2.76 2oa8B1 LYS 66 H 0.21 0.25 0.16 -0.55 8.42 8.49 2oa8B1 LYS 66 HA 0.14 0.33 1.13 -0.75 4.32 5.17 2oa8B1 LYS 66 HB2 0.09 0.03 -0.21 -0.04 1.87 1.73 2oa8B1 LYS 66 HB3 0.06 -0.02 0.05 -0.04 1.79 1.84 2oa8B1 LYS 66 HG2 0.01 -0.06 -0.21 -0.04 1.46 1.15 2oa8B1 LYS 66 HG3 0.04 0.05 -0.00 -0.04 1.46 1.50 2oa8B1 LYS 66 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 2oa8B1 LYS 66 HD3 0.01 -0.09 -0.10 -0.04 1.68 1.47 2oa8B1 LYS 66 HE2 0.03 -0.01 -0.08 -0.04 2.99 2.89 2oa8B1 LYS 66 HE3 0.04 0.06 -0.09 -0.04 2.99 2.96 2oa8B1 LEU 67 H -0.17 0.74 0.37 -0.55 8.37 8.77 2oa8B1 LEU 67 HA -0.17 0.17 0.77 -0.75 4.35 4.38 2oa8B1 LEU 67 HB2 -1.12 0.06 -0.04 -0.04 1.64 0.50 2oa8B1 LEU 67 HB3 -0.68 -0.07 0.13 -0.04 1.64 0.98 2oa8B1 LEU 67 HG -0.24 -0.04 -0.31 -0.04 1.64 1.02 2oa8B1 LEU 67 HD13 -0.15 0.00 0.00 -0.04 0.93 0.74 2oa8B1 LEU 67 HD23 -0.36 -0.00 -0.12 -0.04 0.89 0.37 2oa8B1 SER 68 H -0.08 0.27 0.11 -0.55 8.46 8.22 2oa8B1 SER 68 HA -0.06 0.31 0.99 -0.75 4.49 4.98 2oa8B1 SER 68 HB2 -0.02 0.00 -0.06 -0.04 3.95 3.83 2oa8B1 SER 68 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 2oa8B1 LEU 69 H -0.05 0.64 0.32 -0.55 8.37 8.73 2oa8B1 LEU 69 HA -0.04 0.19 1.05 -0.75 4.35 4.79 2oa8B1 LEU 69 HB2 -0.09 -0.04 0.02 -0.04 1.64 1.49 2oa8B1 LEU 69 HB3 -0.08 0.12 -0.03 -0.04 1.64 1.61 2oa8B1 LEU 69 HG -0.11 -0.10 -0.37 -0.04 1.64 1.02 2oa8B1 LEU 69 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 2oa8B1 LEU 69 HD23 -0.07 0.04 -0.01 -0.04 0.89 0.82 2oa8B1 CYS 70 H -0.02 0.17 0.18 -0.55 8.50 8.28 2oa8B1 CYS 70 HA 0.00 0.18 1.09 -0.75 4.58 5.10 2oa8B1 CYS 70 HB2 -0.01 -0.00 0.13 -0.04 2.97 3.05 2oa8B1 CYS 70 HB3 0.01 0.05 0.01 -0.04 2.97 2.99 2oa8B1 ILE 71 H 0.03 0.77 0.10 -0.55 8.25 8.60 2oa8B1 ILE 71 HA 0.00 0.24 0.74 -0.75 4.18 4.41 2oa8B1 ILE 71 HB 0.09 -0.10 -0.42 -0.04 1.89 1.41 2oa8B1 ILE 71 HG12 -0.11 0.05 -0.33 -0.04 1.49 1.06 2oa8B1 ILE 71 HG13 -0.03 -0.13 -1.06 -0.04 1.21 -0.05 2oa8B1 ILE 71 HG23 0.14 0.04 -0.33 -0.04 0.93 0.74 2oa8B1 ILE 71 HD13 0.02 -0.04 -0.32 -0.04 0.88 0.50 2oa8B1 ALA 72 H 0.03 0.43 -0.16 -0.55 8.40 8.15 2oa8B1 ALA 72 HA 0.03 0.01 0.46 -0.75 4.34 4.09 2oa8B1 ALA 72 HB3 0.03 -0.01 -0.27 -0.04 1.41 1.12 2oa8B1 PRO 73 HA 0.07 0.09 0.61 -0.51 4.44 4.70 2oa8B1 PRO 73 HB2 0.04 -0.03 0.00 -0.04 2.28 2.25 2oa8B1 PRO 73 HB3 0.06 0.11 -0.11 -0.04 2.02 2.04 2oa8B1 PRO 73 HG2 0.03 0.06 0.00 -0.04 2.03 2.09 2oa8B1 PRO 73 HG3 0.04 -0.05 -0.03 -0.04 2.03 1.94 2oa8B1 PRO 73 HD2 0.03 -0.03 0.19 -0.04 3.68 3.84 2oa8B1 PRO 73 HD3 0.04 0.25 0.26 -0.04 3.65 4.16 2oa8B1 GLY 74 H 0.05 0.14 0.14 -0.55 8.43 8.21 2oa8B1 GLY 74 HA2 0.03 0.10 0.41 -0.51 4.01 4.04 2oa8B1 GLY 74 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 2oa8B1 LYS 75 H 0.03 0.09 -0.23 -0.55 8.42 7.76 2oa8B1 LYS 75 HA 0.01 0.14 0.70 -0.75 4.32 4.42 2oa8B1 LYS 75 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 2oa8B1 LYS 75 HB3 0.01 0.06 -0.05 -0.04 1.79 1.76 2oa8B1 LYS 75 HG2 0.02 -0.17 0.01 -0.04 1.46 1.28 2oa8B1 LYS 75 HG3 0.01 0.07 -0.20 -0.04 1.46 1.30 2oa8B1 LYS 75 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 2oa8B1 LYS 75 HD3 0.00 0.04 -0.03 -0.04 1.68 1.65 2oa8B1 LYS 75 HE2 -0.02 -0.11 -0.07 -0.04 2.99 2.74 2oa8B1 LYS 75 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.82 2oa8B1 ALA 76 H 0.01 0.12 0.09 -0.55 8.40 8.07 2oa8B1 ALA 76 HA 0.01 -0.08 0.34 -0.75 4.34 3.87 2oa8B1 ALA 76 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 2oa8B1 CYS 77 H 0.02 -0.11 0.23 -0.55 8.50 8.09 2oa8B1 CYS 77 HA 0.02 0.12 0.89 -0.75 4.58 4.87 2oa8B1 CYS 77 HB2 0.02 -0.07 0.16 -0.04 2.97 3.03 2oa8B1 CYS 77 HB3 0.02 0.08 0.06 -0.04 2.97 3.09 2oa8B1 SER 78 H 0.02 0.60 0.36 -0.55 8.46 8.89 2oa8B1 SER 78 HA 0.01 0.14 0.59 -0.75 4.49 4.47 2oa8B1 SER 78 HB2 0.00 -0.04 0.20 -0.04 3.95 4.08 2oa8B1 SER 78 HB3 0.01 0.10 0.23 -0.04 3.93 4.23 2oa8B1 PRO 79 HA 0.01 0.10 0.53 -0.51 4.44 4.57 2oa8B1 PRO 79 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 2oa8B1 PRO 79 HB3 0.00 0.07 0.12 -0.04 2.02 2.17 2oa8B1 PRO 79 HG2 -0.00 0.06 0.12 -0.04 2.03 2.17 2oa8B1 PRO 79 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 2oa8B1 PRO 79 HD2 0.00 0.08 0.26 -0.04 3.68 3.99 2oa8B1 PRO 79 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 2oa8B1 GLY 80 H -0.00 0.12 -0.15 -0.55 8.43 7.85 2oa8B1 GLY 80 HA2 -0.01 0.11 0.38 -0.51 4.01 3.99 2oa8B1 GLY 80 HA3 -0.01 0.05 0.28 -0.51 4.01 3.82 2oa8B1 ALA 81 H 0.01 0.08 -0.21 -0.55 8.40 7.72 2oa8B1 ALA 81 HA -0.00 0.05 0.43 -0.75 4.34 4.07 2oa8B1 ALA 81 HB3 0.02 0.06 -0.03 -0.04 1.41 1.43 2oa8B1 SER 82 H 0.01 0.62 -0.12 -0.55 8.46 8.43 2oa8B1 SER 82 HA 0.02 0.23 0.57 -0.75 4.49 4.56 2oa8B1 SER 82 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 2oa8B1 SER 82 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 2oa8B1 GLU 83 H 0.01 0.53 -0.15 -0.55 8.60 8.44 2oa8B1 GLU 83 HA 0.04 0.04 0.45 -0.75 4.29 4.06 2oa8B1 GLU 83 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2oa8B1 GLU 83 HB3 0.01 0.08 0.15 -0.04 1.99 2.20 2oa8B1 GLU 83 HG2 -0.00 -0.08 0.02 -0.04 2.34 2.24 2oa8B1 GLU 83 HG3 -0.01 0.17 0.14 -0.04 2.34 2.61 2oa8B1 ILE 84 H -0.00 0.47 -0.13 -0.55 8.25 8.04 2oa8B1 ILE 84 HA -0.09 0.05 0.48 -0.75 4.18 3.87 2oa8B1 ILE 84 HB -0.05 0.03 0.14 -0.04 1.89 1.97 2oa8B1 ILE 84 HG12 -0.11 0.06 0.08 -0.04 1.49 1.48 2oa8B1 ILE 84 HG13 -0.14 -0.02 0.10 -0.04 1.21 1.11 2oa8B1 ILE 84 HG23 -0.03 -0.01 0.01 -0.04 0.93 0.85 2oa8B1 ILE 84 HD13 -0.08 -0.03 0.01 -0.04 0.88 0.73 2oa8B1 THR 85 H 0.04 0.35 -0.22 -0.55 8.28 7.90 2oa8B1 THR 85 HA 0.05 0.36 0.96 -0.75 4.39 5.00 2oa8B1 THR 85 HB 0.04 -0.09 0.11 -0.04 4.32 4.34 2oa8B1 THR 85 HG23 0.02 -0.01 0.02 -0.04 1.22 1.20 2oa8B1 GLY 86 H 0.10 0.36 -0.06 -0.55 8.43 8.29 2oa8B1 GLY 86 HA2 0.04 0.06 0.32 -0.51 4.01 3.91 2oa8B1 GLY 86 HA3 0.02 -0.01 0.51 -0.51 4.01 4.03 2oa8B1 LEU 87 H 0.04 0.08 -0.32 -0.55 8.37 7.62 2oa8B1 LEU 87 HA 0.02 0.17 0.85 -0.75 4.35 4.63 2oa8B1 LEU 87 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 2oa8B1 LEU 87 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 2oa8B1 LEU 87 HG 0.03 0.18 -0.18 -0.04 1.64 1.62 2oa8B1 LEU 87 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2oa8B1 LEU 87 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2oa8B1 SER 88 H 0.02 0.23 0.19 -0.55 8.46 8.35 2oa8B1 SER 88 HA 0.02 0.16 0.40 -0.75 4.49 4.31 2oa8B1 SER 88 HB2 0.01 -0.09 0.15 -0.04 3.95 3.99 2oa8B1 SER 88 HB3 0.01 0.20 0.01 -0.04 3.93 4.11 2oa8B1 LYS 89 H 0.02 0.10 0.17 -0.55 8.42 8.15 2oa8B1 LYS 89 HA 0.02 0.17 0.51 -0.75 4.32 4.27 2oa8B1 LYS 89 HB2 0.02 0.17 0.05 -0.04 1.87 2.07 2oa8B1 LYS 89 HB3 0.02 -0.15 0.14 -0.04 1.79 1.76 2oa8B1 LYS 89 HG2 0.01 -0.04 -0.32 -0.04 1.46 1.07 2oa8B1 LYS 89 HG3 0.02 0.17 -0.08 -0.04 1.46 1.53 2oa8B1 LYS 89 HD2 0.02 0.06 -0.63 -0.04 1.69 1.10 2oa8B1 LYS 89 HD3 0.01 -0.11 -0.17 -0.04 1.68 1.38 2oa8B1 LYS 89 HE2 0.02 0.20 -0.22 -0.04 2.99 2.94 2oa8B1 LYS 89 HE3 0.01 -0.01 -0.20 -0.04 2.99 2.76 2oa8B1 ALA 90 H 0.01 0.09 -0.01 -0.55 8.40 7.94 2oa8B1 ALA 90 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2oa8B1 ALA 90 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 2oa8B1 GLU 91 H 0.01 0.02 -0.43 -0.55 8.60 7.66 2oa8B1 GLU 91 HA 0.00 0.09 0.42 -0.75 4.29 4.05 2oa8B1 GLU 91 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 2oa8B1 GLU 91 HB3 0.01 -0.03 0.12 -0.04 1.99 2.05 2oa8B1 GLU 91 HG2 0.00 0.06 0.00 -0.04 2.34 2.36 2oa8B1 GLU 91 HG3 0.00 0.03 -0.10 -0.04 2.34 2.23 2oa8B1 LEU 92 H 0.01 0.54 0.05 -0.55 8.37 8.42 2oa8B1 LEU 92 HA 0.01 0.01 0.38 -0.75 4.35 3.99 2oa8B1 LEU 92 HB2 0.02 0.05 0.19 -0.04 1.64 1.86 2oa8B1 LEU 92 HB3 0.02 -0.01 -0.10 -0.04 1.64 1.50 2oa8B1 LEU 92 HG 0.01 -0.11 0.09 -0.04 1.64 1.60 2oa8B1 LEU 92 HD13 0.03 0.02 -0.16 -0.04 0.93 0.78 2oa8B1 LEU 92 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 2oa8B1 GLU 93 H 0.01 0.52 -0.27 -0.55 8.60 8.32 2oa8B1 GLU 93 HA 0.01 0.11 0.56 -0.75 4.29 4.22 2oa8B1 GLU 93 HB2 0.01 0.04 0.07 -0.04 2.09 2.16 2oa8B1 GLU 93 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2oa8B1 GLU 93 HG2 0.01 0.03 -0.05 -0.04 2.34 2.30 2oa8B1 GLU 93 HG3 0.01 0.11 0.01 -0.04 2.34 2.43 2oa8B1 VAL 94 H 0.01 0.39 -0.06 -0.55 8.24 8.03 2oa8B1 VAL 94 HA 0.00 0.02 0.55 -0.75 4.13 3.96 2oa8B1 VAL 94 HB 0.00 0.09 0.27 -0.04 2.12 2.44 2oa8B1 VAL 94 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2oa8B1 VAL 94 HG23 0.00 -0.02 0.06 -0.04 0.95 0.96 2oa8B1 GLN 95 H 0.00 0.55 -0.11 -0.55 8.47 8.36 2oa8B1 GLN 95 HA -0.00 0.06 0.56 -0.75 4.36 4.22 2oa8B1 GLN 95 HB2 0.00 0.07 0.05 -0.04 2.15 2.23 2oa8B1 GLN 95 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.08 2oa8B1 GLN 95 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 2oa8B1 GLN 95 HG3 0.00 -0.08 -0.05 -0.04 2.39 2.23 2oa8B1 GLN 95 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2oa8B1 GLN 95 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 2oa8B1 GLY 96 H 0.00 0.35 -0.93 -0.55 8.43 7.30 2oa8B1 GLY 96 HA2 0.00 0.09 0.27 -0.51 4.01 3.85 2oa8B1 GLY 96 HA3 0.00 -0.06 0.24 -0.51 4.01 3.68 2oa8B1 ARG 97 H 0.00 0.52 -0.15 -0.55 8.46 8.27 2oa8B1 ARG 97 HA -0.00 0.04 0.51 -0.75 4.34 4.12 2oa8B1 ARG 97 HB2 0.01 -0.06 -0.10 -0.04 1.90 1.70 2oa8B1 ARG 97 HB3 0.00 0.02 -0.10 -0.04 1.80 1.68 2oa8B1 ARG 97 HG2 0.00 0.11 -0.04 -0.04 1.67 1.70 2oa8B1 ARG 97 HG3 0.00 -0.14 -0.16 -0.04 1.67 1.34 2oa8B1 ARG 97 HD2 -0.01 -0.13 0.00 -0.04 3.22 3.04 2oa8B1 ARG 97 HD3 -0.01 0.10 0.03 -0.04 3.22 3.29 2oa8B1 GLN 98 H -0.01 0.12 0.24 -0.55 8.47 8.27 2oa8B1 GLN 98 HA 0.01 0.11 0.70 -0.75 4.36 4.42 2oa8B1 GLN 98 HB2 -0.02 -0.02 0.16 -0.04 2.15 2.23 2oa8B1 GLN 98 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2oa8B1 GLN 98 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 2oa8B1 GLN 98 HG3 -0.00 0.13 0.04 -0.04 2.39 2.51 2oa8B1 GLN 98 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 2oa8B1 GLN 98 HE22 -0.00 0.05 0.03 -0.04 7.69 7.72 2oa8B1 ARG 99 H 0.02 0.06 0.12 -0.55 8.46 8.11 2oa8B1 ARG 99 HA 0.07 0.40 0.53 -0.75 4.34 4.58 2oa8B1 ARG 99 HB2 0.04 -0.04 0.10 -0.04 1.90 1.96 2oa8B1 ARG 99 HB3 0.06 -0.03 -0.17 -0.04 1.80 1.63 2oa8B1 ARG 99 HG2 0.07 0.02 0.01 -0.04 1.67 1.73 2oa8B1 ARG 99 HG3 0.10 -0.08 0.15 -0.04 1.67 1.80 2oa8B1 ARG 99 HD2 0.04 -0.03 -0.04 -0.04 3.22 3.15 2oa8B1 ARG 99 HD3 0.05 -0.07 -0.16 -0.04 3.22 3.01 2oa8B1 PHE 100 H 0.22 0.20 0.11 -0.55 8.34 8.31 2oa8B1 PHE 100 HA 0.00 0.01 0.59 -0.75 4.62 4.48 2oa8B1 PHE 100 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 2oa8B1 PHE 100 HB3 0.01 0.04 0.17 -0.04 3.06 3.23 2oa8B1 PHE 100 HD2 0.01 0.02 -0.21 -0.04 7.28 7.05 2oa8B1 PHE 100 HE2 0.00 -0.01 -0.15 -0.04 7.38 7.19 2oa8B1 PHE 100 HZ 0.00 0.01 -0.10 -0.04 7.32 7.19 2oa8B1 ASP 101 H -0.07 0.10 0.15 -0.55 8.40 8.02 2oa8B1 ASP 101 HA 0.12 0.30 0.82 -0.75 4.63 5.11 2oa8B1 ASP 101 HB2 0.03 -0.13 0.15 -0.04 2.71 2.71 2oa8B1 ASP 101 HB3 0.04 0.12 -0.25 -0.04 2.70 2.57 2oa8B1 ASP 102 H 0.04 0.21 0.16 -0.55 8.40 8.25 2oa8B1 ASP 102 HA 0.04 0.14 0.54 -0.75 4.63 4.60 2oa8B1 ASP 102 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 2oa8B1 ASP 102 HB3 0.02 0.07 0.06 -0.04 2.70 2.81 2oa8B1 ASN 103 H -0.00 0.12 -0.06 -0.55 8.53 8.04 2oa8B1 ASN 103 HA -0.01 0.10 0.52 -0.75 4.76 4.61 2oa8B1 ASN 103 HB2 -0.01 0.03 0.10 -0.04 2.88 2.96 2oa8B1 ASN 103 HB3 -0.02 -0.01 0.06 -0.04 2.79 2.78 2oa8B1 ASN 103 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2oa8B1 ASN 103 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.74 2oa8B1 LEU 104 H -0.07 0.07 -0.31 -0.55 8.37 7.51 2oa8B1 LEU 104 HA -0.13 0.04 0.38 -0.75 4.35 3.89 2oa8B1 LEU 104 HB2 -0.24 0.03 0.11 -0.04 1.64 1.50 2oa8B1 LEU 104 HB3 -0.31 0.12 0.17 -0.04 1.64 1.58 2oa8B1 LEU 104 HG -0.74 0.04 -0.17 -0.04 1.64 0.74 2oa8B1 LEU 104 HD13 -0.27 -0.01 -0.02 -0.04 0.93 0.59 2oa8B1 LEU 104 HD23 -0.88 -0.00 -0.03 -0.04 0.89 -0.06 2oa8B1 ALA 105 H -0.03 0.33 -0.18 -0.55 8.40 7.97 2oa8B1 ALA 105 HA -0.00 0.01 0.53 -0.75 4.34 4.12 2oa8B1 ALA 105 HB3 0.05 0.05 0.08 -0.04 1.41 1.55 2oa8B1 ILE 106 H -0.00 0.47 -0.02 -0.55 8.25 8.15 2oa8B1 ILE 106 HA 0.01 0.03 0.53 -0.75 4.18 4.00 2oa8B1 ILE 106 HB -0.00 0.06 0.21 -0.04 1.89 2.11 2oa8B1 ILE 106 HG12 0.00 -0.01 0.03 -0.04 1.49 1.47 2oa8B1 ILE 106 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 2oa8B1 ILE 106 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 2oa8B1 ILE 106 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 2oa8B1 LEU 107 H -0.02 0.55 -0.20 -0.55 8.37 8.14 2oa8B1 LEU 107 HA 0.02 0.02 0.41 -0.75 4.35 4.04 2oa8B1 LEU 107 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 2oa8B1 LEU 107 HB3 -0.06 0.12 0.16 -0.04 1.64 1.82 2oa8B1 LEU 107 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2oa8B1 LEU 107 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2oa8B1 LEU 107 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.67 2oa8B1 LEU 108 H -0.03 0.59 0.02 -0.55 8.37 8.40 2oa8B1 LEU 108 HA 0.05 -0.01 0.41 -0.75 4.35 4.05 2oa8B1 LEU 108 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 2oa8B1 LEU 108 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 2oa8B1 LEU 108 HG -0.09 0.21 0.03 -0.04 1.64 1.75 2oa8B1 LEU 108 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2oa8B1 LEU 108 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.67 2oa8B1 ARG 109 H 0.02 0.54 -0.26 -0.55 8.46 8.21 2oa8B1 ARG 109 HA 0.02 0.05 0.45 -0.75 4.34 4.10 2oa8B1 ARG 109 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 2oa8B1 ARG 109 HB3 0.01 0.06 0.17 -0.04 1.80 2.00 2oa8B1 ARG 109 HG2 0.01 -0.01 -0.18 -0.04 1.67 1.44 2oa8B1 ARG 109 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2oa8B1 ARG 109 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.12 2oa8B1 ARG 109 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 2oa8B1 ALA 110 H 0.04 0.60 -0.07 -0.55 8.40 8.42 2oa8B1 ALA 110 HA 0.02 0.03 0.47 -0.75 4.34 4.10 2oa8B1 ALA 110 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 2oa8B1 PHE 111 H 0.18 0.67 -0.10 -0.55 8.34 8.52 2oa8B1 PHE 111 HA 0.00 0.01 0.38 -0.75 4.62 4.26 2oa8B1 PHE 111 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 2oa8B1 PHE 111 HB3 -0.01 0.09 0.10 -0.04 3.06 3.20 2oa8B1 PHE 111 HD2 0.00 0.03 -0.15 -0.04 7.28 7.12 2oa8B1 PHE 111 HE2 0.03 -0.02 -0.25 -0.04 7.38 7.09 2oa8B1 PHE 111 HZ 0.04 0.02 -0.49 -0.04 7.32 6.85 2oa8B1 LEU 112 H 0.12 0.65 -0.14 -0.55 8.37 8.45 2oa8B1 LEU 112 HA -0.03 -0.02 0.28 -0.75 4.35 3.83 2oa8B1 LEU 112 HB2 0.02 0.10 0.15 -0.04 1.64 1.88 2oa8B1 LEU 112 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.50 2oa8B1 LEU 112 HG 0.13 0.01 -0.00 -0.04 1.64 1.74 2oa8B1 LEU 112 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2oa8B1 LEU 112 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 2oa8B1 GLN 113 H -0.01 0.69 -0.13 -0.55 8.47 8.47 2oa8B1 GLN 113 HA -0.02 0.05 0.50 -0.75 4.36 4.13 2oa8B1 GLN 113 HB2 -0.01 0.03 0.13 -0.04 2.15 2.27 2oa8B1 GLN 113 HB3 -0.01 -0.08 0.06 -0.04 2.02 1.95 2oa8B1 GLN 113 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2oa8B1 GLN 113 HG3 -0.01 0.03 0.03 -0.04 2.39 2.41 2oa8B1 GLN 113 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 2oa8B1 GLN 113 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2oa8B1 ARG 114 H -0.10 0.39 -0.49 -0.55 8.46 7.71 2oa8B1 ARG 114 HA -0.06 -0.01 0.55 -0.75 4.34 4.07 2oa8B1 ARG 114 HB2 -0.12 0.13 0.14 -0.04 1.90 2.01 2oa8B1 ARG 114 HB3 -0.25 -0.01 -0.00 -0.04 1.80 1.49 2oa8B1 ARG 114 HG2 -0.07 -0.02 0.12 -0.04 1.67 1.67 2oa8B1 ARG 114 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.58 2oa8B1 ARG 114 HD2 -0.05 -0.02 -0.01 -0.04 3.22 3.10 2oa8B1 ARG 114 HD3 -0.07 -0.04 0.00 -0.04 3.22 3.08 2oa8B1 GLN 115 H -0.10 0.47 -0.59 -0.55 8.47 7.71 2oa8B1 GLN 115 HA -0.07 0.08 0.58 -0.75 4.36 4.19 2oa8B1 GLN 115 HB2 -0.06 0.10 0.01 -0.04 2.15 2.16 2oa8B1 GLN 115 HB3 -0.04 -0.03 -0.03 -0.04 2.02 1.88 2oa8B1 GLN 115 HG2 -0.26 0.15 0.00 -0.04 2.40 2.25 2oa8B1 GLN 115 HG3 -0.12 -0.14 -0.10 -0.04 2.39 1.99 2oa8B1 GLN 115 HE21 -0.53 -0.10 -0.15 -0.04 6.97 6.16 2oa8B1 GLN 115 HE22 -0.90 0.35 -0.10 -0.04 7.69 7.01 2oa8B1 PRO 116 HA 0.03 0.04 0.61 -0.51 4.44 4.61 2oa8B1 PRO 116 HB2 0.07 0.03 -0.07 -0.04 2.28 2.26 2oa8B1 PRO 116 HB3 0.11 0.00 0.05 -0.04 2.02 2.14 2oa8B1 PRO 116 HG2 0.36 -0.05 0.01 -0.04 2.03 2.30 2oa8B1 PRO 116 HG3 0.11 0.03 0.03 -0.04 2.03 2.16 2oa8B1 PRO 116 HD2 0.04 0.03 0.10 -0.04 3.68 3.81 2oa8B1 PRO 116 HD3 0.02 0.20 0.15 -0.04 3.65 3.99 2oa8B1 GLN 117 H 0.02 0.08 0.15 -0.55 8.47 8.18 2oa8B1 GLN 117 HA 0.03 0.00 0.27 -0.75 4.36 3.90 2oa8B1 GLN 117 HB2 0.03 -0.04 0.07 -0.04 2.15 2.16 2oa8B1 GLN 117 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2oa8B1 GLN 117 HG2 0.01 0.17 0.02 -0.04 2.40 2.55 2oa8B1 GLN 117 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 2oa8B1 GLN 117 HE21 -0.01 -0.06 -0.15 -0.04 6.97 6.70 2oa8B1 GLN 117 HE22 -0.01 0.32 -0.04 -0.04 7.69 7.91 2oa8B1 PRO 118 HA 0.09 -0.06 0.38 -0.51 4.44 4.35 2oa8B1 PRO 118 HB2 0.19 0.06 -0.14 -0.04 2.28 2.34 2oa8B1 PRO 118 HB3 0.25 -0.02 0.04 -0.04 2.02 2.25 2oa8B1 PRO 118 HG2 -0.04 0.17 -0.29 -0.04 2.03 1.84 2oa8B1 PRO 118 HG3 -0.03 -0.07 -0.09 -0.04 2.03 1.80 2oa8B1 PRO 118 HD2 0.01 0.25 0.53 -0.04 3.68 4.43 2oa8B1 PRO 118 HD3 0.03 -0.04 0.10 -0.04 3.65 3.71 2oa8B1 CYS 119 H 0.10 0.09 0.15 -0.55 8.50 8.30 2oa8B1 CYS 119 HA 0.03 0.27 0.91 -0.75 4.58 5.04 2oa8B1 CYS 119 HB2 0.02 -0.10 0.02 -0.04 2.97 2.88 2oa8B1 CYS 119 HB3 0.02 -0.03 -0.07 -0.04 2.97 2.84 2oa8B1 CYS 120 H 0.02 0.73 0.27 -0.55 8.50 8.97 2oa8B1 CYS 120 HA 0.11 0.14 0.79 -0.75 4.58 4.87 2oa8B1 CYS 120 HB2 0.04 0.10 -0.09 -0.04 2.97 2.98 2oa8B1 CYS 120 HB3 0.02 -0.07 0.07 -0.04 2.97 2.95 2oa8B1 LEU 121 H 0.01 0.74 0.27 -0.55 8.37 8.84 2oa8B1 LEU 121 HA 0.06 0.20 0.70 -0.75 4.35 4.56 2oa8B1 LEU 121 HB2 -0.05 -0.07 0.23 -0.04 1.64 1.70 2oa8B1 LEU 121 HB3 0.31 -0.07 -0.01 -0.04 1.64 1.83 2oa8B1 LEU 121 HG -0.08 0.11 0.06 -0.04 1.64 1.68 2oa8B1 LEU 121 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.58 2oa8B1 LEU 121 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2oa8B1 VAL 122 H 0.09 0.77 0.47 -0.55 8.24 9.02 2oa8B1 VAL 122 HA 0.30 0.28 1.01 -0.75 4.13 4.97 2oa8B1 VAL 122 HB -0.23 -0.03 0.08 -0.04 2.12 1.90 2oa8B1 VAL 122 HG13 0.23 -0.03 -0.11 -0.04 0.97 1.02 2oa8B1 VAL 122 HG23 -0.07 0.06 -0.20 -0.04 0.95 0.70 2oa8B1 ALA 123 H 0.28 0.38 0.40 -0.55 8.40 8.91 2oa8B1 ALA 123 HA 0.14 0.27 0.90 -0.75 4.34 4.89 2oa8B1 ALA 123 HB3 -0.24 0.00 0.03 -0.04 1.41 1.16 2oa8B1 HIS 124 H 0.18 0.34 0.23 -0.55 8.41 8.61 2oa8B1 HIS 124 HA 0.03 -0.13 0.74 -0.75 4.63 4.52 2oa8B1 HIS 124 HB2 0.04 0.09 0.22 -0.04 3.26 3.58 2oa8B1 HIS 124 HB3 0.00 0.04 0.21 -0.04 3.20 3.41 2oa8B1 HIS 124 HD2 -0.00 -0.08 0.03 -0.04 6.97 6.87 2oa8B1 HIS 124 HE1 0.06 0.12 -0.10 -0.04 7.75 7.79 2oa8B1 ASN 125 H -0.20 0.03 0.37 -0.55 8.53 8.18 2oa8B1 ASN 125 HA -0.08 0.04 0.43 -0.75 4.76 4.39 2oa8B1 ASN 125 HB2 -0.06 0.02 -0.05 -0.04 2.88 2.74 2oa8B1 ASN 125 HB3 -0.01 0.12 0.35 -0.04 2.79 3.22 2oa8B1 ASN 125 HD21 0.01 0.07 0.03 -0.04 7.03 7.10 2oa8B1 ASN 125 HD22 -0.01 0.04 0.06 -0.04 7.74 7.78 2oa8B1 GLY 126 H -0.15 0.38 -0.16 -0.55 8.43 7.95 2oa8B1 GLY 126 HA2 -0.60 -0.11 0.37 -0.51 4.01 3.17 2oa8B1 GLY 126 HA3 -1.07 0.22 0.28 -0.51 4.01 2.93 2oa8B1 ASP 127 H 0.04 -0.03 -0.25 -0.55 8.40 7.61 2oa8B1 ASP 127 HA 0.31 0.19 0.36 -0.75 4.63 4.74 2oa8B1 ASP 127 HB2 0.10 -0.13 0.06 -0.04 2.71 2.70 2oa8B1 ASP 127 HB3 0.11 0.13 -0.00 -0.04 2.70 2.90 2oa8B1 ARG 128 H 0.03 0.04 -0.25 -0.55 8.46 7.73 2oa8B1 ARG 128 HA 0.05 0.26 0.85 -0.75 4.34 4.75 2oa8B1 ARG 128 HB2 0.04 -0.10 0.12 -0.04 1.90 1.92 2oa8B1 ARG 128 HB3 0.06 0.01 0.10 -0.04 1.80 1.93 2oa8B1 ARG 128 HG2 0.04 0.11 0.02 -0.04 1.67 1.80 2oa8B1 ARG 128 HG3 0.04 -0.09 -0.18 -0.04 1.67 1.40 2oa8B1 ARG 128 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2oa8B1 ARG 128 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 2oa8B1 TYR 129 H 0.05 0.30 0.02 -0.55 8.29 8.11 2oa8B1 TYR 129 HA 0.00 0.30 1.12 -0.75 4.56 5.24 2oa8B1 TYR 129 HB2 -0.02 -0.03 -0.08 -0.04 3.06 2.89 2oa8B1 TYR 129 HB3 -0.04 -0.07 0.09 -0.04 2.98 2.91 2oa8B1 TYR 129 HD2 -0.00 -0.02 -0.04 -0.04 7.15 7.05 2oa8B1 TYR 129 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2oa8B1 ASP 130 H -0.00 0.05 0.08 -0.55 8.40 7.98 2oa8B1 ASP 130 HA -0.01 0.06 0.15 -0.75 4.63 4.08 2oa8B1 ASP 130 HB2 -0.37 -0.09 0.10 -0.04 2.71 2.30 2oa8B1 ASP 130 HB3 -0.02 0.05 -0.08 -0.04 2.70 2.60 2oa8B1 PHE 131 H -0.34 0.24 0.10 -0.55 8.34 7.79 2oa8B1 PHE 131 HA 0.32 0.01 0.55 -0.75 4.62 4.74 2oa8B1 PHE 131 HB2 0.03 0.17 -0.01 -0.04 3.15 3.29 2oa8B1 PHE 131 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 2oa8B1 PHE 131 HD2 0.21 0.04 -0.29 -0.04 7.28 7.21 2oa8B1 PHE 131 HE2 0.14 -0.05 -0.36 -0.04 7.38 7.07 2oa8B1 PHE 131 HZ 0.14 0.17 -0.02 -0.04 7.32 7.57 2oa8B1 PRO 132 HA -0.06 0.18 0.41 -0.51 4.44 4.47 2oa8B1 PRO 132 HB2 -0.05 0.01 -0.09 -0.04 2.28 2.11 2oa8B1 PRO 132 HB3 -0.04 0.16 0.07 -0.04 2.02 2.16 2oa8B1 PRO 132 HG2 0.02 0.05 -0.21 -0.04 2.03 1.85 2oa8B1 PRO 132 HG3 0.02 0.07 -0.02 -0.04 2.03 2.06 2oa8B1 PRO 132 HD2 -0.01 0.04 -0.64 -0.04 3.68 3.03 2oa8B1 PRO 132 HD3 0.12 0.19 -0.11 -0.04 3.65 3.81 2oa8B1 LEU 133 H -0.12 0.51 -0.19 -0.55 8.37 8.03 2oa8B1 LEU 133 HA -0.16 0.10 0.58 -0.75 4.35 4.11 2oa8B1 LEU 133 HB2 -0.36 0.06 0.05 -0.04 1.64 1.35 2oa8B1 LEU 133 HB3 -0.22 -0.00 0.05 -0.04 1.64 1.42 2oa8B1 LEU 133 HG -0.10 -0.06 -0.23 -0.04 1.64 1.21 2oa8B1 LEU 133 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.80 2oa8B1 LEU 133 HD23 -0.19 -0.04 -0.23 -0.04 0.89 0.40 2oa8B1 LEU 134 H 0.08 0.65 -0.05 -0.55 8.37 8.50 2oa8B1 LEU 134 HA 0.02 -0.06 0.42 -0.75 4.35 3.98 2oa8B1 LEU 134 HB2 0.21 0.09 0.12 -0.04 1.64 2.02 2oa8B1 LEU 134 HB3 0.51 0.09 0.08 -0.04 1.64 2.28 2oa8B1 LEU 134 HG 0.08 0.00 -0.13 -0.04 1.64 1.55 2oa8B1 LEU 134 HD13 0.19 -0.03 -0.00 -0.04 0.93 1.05 2oa8B1 LEU 134 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2oa8B1 GLN 135 H 0.16 0.55 -0.25 -0.55 8.47 8.39 2oa8B1 GLN 135 HA 0.13 -0.06 0.43 -0.75 4.36 4.10 2oa8B1 GLN 135 HB2 -0.17 0.08 -0.02 -0.04 2.15 2.00 2oa8B1 GLN 135 HB3 -0.10 0.14 -0.03 -0.04 2.02 1.98 2oa8B1 GLN 135 HG2 -0.16 0.18 -0.19 -0.04 2.40 2.19 2oa8B1 GLN 135 HG3 -0.07 -0.11 -0.10 -0.04 2.39 2.07 2oa8B1 GLN 135 HE21 -0.31 -0.09 -0.03 -0.04 6.97 6.50 2oa8B1 GLN 135 HE22 -0.35 0.60 0.04 -0.04 7.69 7.94 2oa8B1 THR 136 H -0.16 0.46 -0.08 -0.55 8.28 7.95 2oa8B1 THR 136 HA -0.20 0.04 0.55 -0.75 4.39 4.02 2oa8B1 THR 136 HB -0.45 0.18 0.14 -0.04 4.32 4.14 2oa8B1 THR 136 HG23 -0.40 0.00 0.22 -0.04 1.22 1.00 2oa8B1 GLU 137 H -0.28 0.53 -0.09 -0.55 8.60 8.22 2oa8B1 GLU 137 HA -0.44 0.01 0.45 -0.75 4.29 3.56 2oa8B1 GLU 137 HB2 -0.60 0.13 0.16 -0.04 2.09 1.75 2oa8B1 GLU 137 HB3 -2.17 -0.09 0.02 -0.04 1.99 -0.30 2oa8B1 GLU 137 HG2 -0.31 0.20 0.07 -0.04 2.34 2.27 2oa8B1 GLU 137 HG3 -0.38 -0.12 0.01 -0.04 2.34 1.81 2oa8B1 LEU 138 H -0.14 0.55 -0.15 -0.55 8.37 8.08 2oa8B1 LEU 138 HA 0.05 -0.02 0.45 -0.75 4.35 4.07 2oa8B1 LEU 138 HB2 0.06 0.13 0.09 -0.04 1.64 1.88 2oa8B1 LEU 138 HB3 0.07 -0.07 -0.02 -0.04 1.64 1.58 2oa8B1 LEU 138 HG 0.11 0.10 0.01 -0.04 1.64 1.82 2oa8B1 LEU 138 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.85 2oa8B1 LEU 138 HD23 0.21 -0.03 -0.05 -0.04 0.89 0.98 2oa8B1 ALA 139 H -0.07 0.60 -0.07 -0.55 8.40 8.32 2oa8B1 ALA 139 HA -0.02 0.01 0.45 -0.75 4.34 4.02 2oa8B1 ALA 139 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2oa8B1 ARG 140 H -0.08 0.29 -0.58 -0.55 8.46 7.53 2oa8B1 ARG 140 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 2oa8B1 ARG 140 HB2 -0.11 0.22 0.13 -0.04 1.90 2.11 2oa8B1 ARG 140 HB3 -0.03 -0.02 -0.02 -0.04 1.80 1.68 2oa8B1 ARG 140 HG2 -0.01 -0.09 0.06 -0.04 1.67 1.58 2oa8B1 ARG 140 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.62 2oa8B1 ARG 140 HD2 -0.09 0.12 -0.02 -0.04 3.22 3.18 2oa8B1 ARG 140 HD3 -0.06 -0.03 0.04 -0.04 3.22 3.12 2oa8B1 LEU 141 H 0.00 0.42 -0.37 -0.55 8.37 7.88 2oa8B1 LEU 141 HA 0.04 -0.04 0.42 -0.75 4.35 4.02 2oa8B1 LEU 141 HB2 0.05 0.33 0.07 -0.04 1.64 2.05 2oa8B1 LEU 141 HB3 0.06 -0.33 0.09 -0.04 1.64 1.41 2oa8B1 LEU 141 HG 0.08 0.26 0.06 -0.04 1.64 2.00 2oa8B1 LEU 141 HD13 0.24 -0.04 -0.14 -0.04 0.93 0.95 2oa8B1 LEU 141 HD23 0.14 -0.04 -0.23 -0.04 0.89 0.72 2oa8B1 SER 142 H 0.03 -0.01 0.17 -0.55 8.46 8.10 2oa8B1 SER 142 HA 0.01 0.26 0.75 -0.75 4.49 4.75 2oa8B1 SER 142 HB2 0.01 0.00 0.13 -0.04 3.95 4.06 2oa8B1 SER 142 HB3 0.01 0.04 0.08 -0.04 3.93 4.02 2oa8B1 THR 143 H 0.03 -0.09 -0.09 -0.55 8.28 7.58 2oa8B1 THR 143 HA 0.02 0.11 0.62 -0.75 4.39 4.38 2oa8B1 THR 143 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 2oa8B1 THR 143 HG23 0.02 0.09 -0.06 -0.04 1.22 1.23 2oa8B1 PRO 144 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2oa8B1 PRO 144 HB2 0.01 0.01 -0.14 -0.04 2.28 2.12 2oa8B1 PRO 144 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2oa8B1 PRO 144 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2oa8B1 PRO 144 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 2oa8B1 PRO 144 HD2 0.01 0.02 0.17 -0.04 3.68 3.84 2oa8B1 PRO 144 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 2oa8B1 SER 145 H 0.01 0.11 0.07 -0.55 8.46 8.11 2oa8B1 SER 145 HA 0.04 0.18 0.32 -0.75 4.49 4.28 2oa8B1 SER 145 HB2 0.05 0.14 0.01 -0.04 3.95 4.11 2oa8B1 SER 145 HB3 0.03 -0.00 0.10 -0.04 3.93 4.02 2oa8B1 PRO 146 HA -0.01 0.11 0.47 -0.51 4.44 4.51 2oa8B1 PRO 146 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2oa8B1 PRO 146 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2oa8B1 PRO 146 HG2 0.00 -0.00 -0.02 -0.04 2.03 1.97 2oa8B1 PRO 146 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 2oa8B1 PRO 146 HD2 0.04 0.05 0.18 -0.04 3.68 3.91 2oa8B1 PRO 146 HD3 0.03 0.28 0.15 -0.04 3.65 4.08 2oa8B1 LEU 147 H -0.01 0.07 -0.56 -0.55 8.37 7.32 2oa8B1 LEU 147 HA -0.11 0.21 0.68 -0.75 4.35 4.38 2oa8B1 LEU 147 HB2 -0.11 0.04 -0.05 -0.04 1.64 1.47 2oa8B1 LEU 147 HB3 -0.39 0.01 0.09 -0.04 1.64 1.32 2oa8B1 LEU 147 HG -0.17 -0.05 -0.26 -0.04 1.64 1.12 2oa8B1 LEU 147 HD13 -0.74 0.01 -0.11 -0.04 0.93 0.05 2oa8B1 LEU 147 HD23 -0.30 0.02 -0.08 -0.04 0.89 0.49 2oa8B1 ASP 148 H -0.02 0.34 -0.31 -0.55 8.40 7.86 2oa8B1 ASP 148 HA -0.02 0.10 0.40 -0.75 4.63 4.37 2oa8B1 ASP 148 HB2 -0.02 0.11 0.06 -0.04 2.71 2.81 2oa8B1 ASP 148 HB3 -0.04 0.02 0.07 -0.04 2.70 2.71 2oa8B1 GLY 149 H -0.10 0.10 -0.31 -0.55 8.43 7.57 2oa8B1 GLY 149 HA2 -0.24 0.20 0.79 -0.51 4.01 4.25 2oa8B1 GLY 149 HA3 -0.12 0.00 0.29 -0.51 4.01 3.67 2oa8B1 THR 150 H -0.20 0.22 -0.24 -0.55 8.28 7.51 2oa8B1 THR 150 HA -0.19 0.18 0.80 -0.75 4.39 4.43 2oa8B1 THR 150 HB -0.18 -0.02 0.13 -0.04 4.32 4.20 2oa8B1 THR 150 HG23 -0.08 0.06 -0.01 -0.04 1.22 1.14 2oa8B1 PHE 151 H 0.08 0.65 0.38 -0.55 8.34 8.89 2oa8B1 PHE 151 HA -0.07 0.21 0.94 -0.75 4.62 4.94 2oa8B1 PHE 151 HB2 -0.05 0.05 0.05 -0.04 3.15 3.16 2oa8B1 PHE 151 HB3 -0.06 -0.06 0.03 -0.04 3.06 2.92 2oa8B1 PHE 151 HD2 -0.18 0.02 -0.36 -0.04 7.28 6.72 2oa8B1 PHE 151 HE2 -0.74 -0.02 -0.10 -0.04 7.38 6.49 2oa8B1 PHE 151 HZ -0.24 -0.04 -0.09 -0.04 7.32 6.91 2oa8B1 CYS 152 H 0.07 0.45 0.34 -0.55 8.50 8.82 2oa8B1 CYS 152 HA -0.11 0.19 0.86 -0.75 4.58 4.77 2oa8B1 CYS 152 HB2 -1.68 -0.09 0.03 -0.04 2.97 1.19 2oa8B1 CYS 152 HB3 -0.25 0.03 -0.26 -0.04 2.97 2.45 2oa8B1 VAL 153 H 0.18 0.61 0.36 -0.55 8.24 8.84 2oa8B1 VAL 153 HA 0.26 0.14 0.71 -0.75 4.13 4.48 2oa8B1 VAL 153 HB 0.19 0.02 -0.33 -0.04 2.12 1.96 2oa8B1 VAL 153 HG13 0.37 -0.02 -0.21 -0.04 0.97 1.08 2oa8B1 VAL 153 HG23 0.28 0.06 -0.12 -0.04 0.95 1.13 2oa8B1 ASP 154 H 0.39 0.29 0.20 -0.55 8.40 8.73 2oa8B1 ASP 154 HA 0.23 0.20 0.99 -0.75 4.63 5.28 2oa8B1 ASP 154 HB2 0.25 0.12 0.16 -0.04 2.71 3.21 2oa8B1 ASP 154 HB3 0.18 0.06 0.25 -0.04 2.70 3.14 2oa8B1 SER 155 H 0.11 0.31 0.16 -0.55 8.46 8.49 2oa8B1 SER 155 HA -0.06 0.17 0.55 -0.75 4.49 4.40 2oa8B1 SER 155 HB2 0.23 0.09 0.07 -0.04 3.95 4.30 2oa8B1 SER 155 HB3 0.21 0.12 0.01 -0.04 3.93 4.23 2oa8B1 ILE 156 H -0.18 -0.08 -0.07 -0.55 8.25 7.37 2oa8B1 ILE 156 HA -0.18 0.20 0.58 -0.75 4.18 4.02 2oa8B1 ILE 156 HB -0.18 -0.12 0.18 -0.04 1.89 1.73 2oa8B1 ILE 156 HG12 -0.30 0.28 0.09 -0.04 1.49 1.53 2oa8B1 ILE 156 HG13 -0.94 -0.21 0.09 -0.04 1.21 0.11 2oa8B1 ILE 156 HG23 -0.16 0.04 -0.12 -0.04 0.93 0.65 2oa8B1 ILE 156 HD13 -0.15 -0.01 0.03 -0.04 0.88 0.72 2oa8B1 ALA 157 H -0.11 0.06 -0.09 -0.55 8.40 7.72 2oa8B1 ALA 157 HA -0.16 0.09 0.45 -0.75 4.34 3.97 2oa8B1 ALA 157 HB3 0.17 0.05 0.09 -0.04 1.41 1.68 2oa8B1 ALA 158 H -0.75 0.16 -0.14 -0.55 8.40 7.12 2oa8B1 ALA 158 HA -2.61 0.14 0.53 -0.75 4.34 1.64 2oa8B1 ALA 158 HB3 -0.77 0.03 0.06 -0.04 1.41 0.69 2oa8B1 LEU 159 H -0.21 0.47 -0.08 -0.55 8.37 7.99 2oa8B1 LEU 159 HA 0.04 0.06 0.35 -0.75 4.35 4.04 2oa8B1 LEU 159 HB2 0.10 0.08 0.17 -0.04 1.64 1.95 2oa8B1 LEU 159 HB3 0.18 0.01 -0.02 -0.04 1.64 1.78 2oa8B1 LEU 159 HG 0.13 -0.05 -0.02 -0.04 1.64 1.66 2oa8B1 LEU 159 HD13 0.12 0.03 -0.04 -0.04 0.93 0.99 2oa8B1 LEU 159 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 2oa8B1 LYS 160 H -0.26 0.50 -0.18 -0.55 8.42 7.92 2oa8B1 LYS 160 HA -0.31 0.03 0.48 -0.75 4.32 3.76 2oa8B1 LYS 160 HB2 -0.31 0.02 0.20 -0.04 1.87 1.74 2oa8B1 LYS 160 HB3 -0.25 0.01 -0.02 -0.04 1.79 1.49 2oa8B1 LYS 160 HG2 -1.21 -0.00 0.02 -0.04 1.46 0.23 2oa8B1 LYS 160 HG3 -1.16 0.03 0.04 -0.04 1.46 0.33 2oa8B1 LYS 160 HD2 -0.28 -0.06 -0.09 -0.04 1.69 1.22 2oa8B1 LYS 160 HD3 -0.27 0.02 -0.03 -0.04 1.68 1.36 2oa8B1 LYS 160 HE2 -0.33 0.05 -0.04 -0.04 2.99 2.63 2oa8B1 LYS 160 HE3 -0.46 -0.05 -0.04 -0.04 2.99 2.40 2oa8B1 ALA 161 H -0.21 0.48 -0.18 -0.55 8.40 7.95 2oa8B1 ALA 161 HA 0.02 0.01 0.42 -0.75 4.34 4.05 2oa8B1 ALA 161 HB3 0.04 0.02 0.13 -0.04 1.41 1.56 2oa8B1 LEU 162 H -0.11 0.62 -0.03 -0.55 8.37 8.31 2oa8B1 LEU 162 HA 0.05 0.03 0.42 -0.75 4.35 4.10 2oa8B1 LEU 162 HB2 0.05 0.04 0.10 -0.04 1.64 1.80 2oa8B1 LEU 162 HB3 0.34 0.02 -0.07 -0.04 1.64 1.89 2oa8B1 LEU 162 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 2oa8B1 LEU 162 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2oa8B1 LEU 162 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.87 2oa8B1 GLU 163 H 0.18 0.64 -0.19 -0.55 8.60 8.69 2oa8B1 GLU 163 HA 0.45 0.04 0.44 -0.75 4.29 4.47 2oa8B1 GLU 163 HB2 0.24 0.30 0.17 -0.04 2.09 2.76 2oa8B1 GLU 163 HB3 0.21 -0.02 -0.01 -0.04 1.99 2.12 2oa8B1 GLU 163 HG2 0.07 -0.02 0.05 -0.04 2.34 2.39 2oa8B1 GLU 163 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 2oa8B1 GLN 164 H 0.10 0.49 -0.10 -0.55 8.47 8.42 2oa8B1 GLN 164 HA 0.09 0.00 0.52 -0.75 4.36 4.22 2oa8B1 GLN 164 HB2 0.06 -0.05 0.10 -0.04 2.15 2.22 2oa8B1 GLN 164 HB3 0.06 0.11 0.18 -0.04 2.02 2.32 2oa8B1 GLN 164 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.33 2oa8B1 GLN 164 HG3 0.06 0.05 -0.29 -0.04 2.39 2.16 2oa8B1 GLN 164 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 2oa8B1 GLN 164 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 2oa8B1 ALA 165 H 0.08 0.41 -0.24 -0.55 8.40 8.11 2oa8B1 ALA 165 HA 0.05 -0.01 0.35 -0.75 4.34 3.98 2oa8B1 ALA 165 HB3 0.04 0.02 0.09 -0.04 1.41 1.53 2oa8B1 SER 166 H 0.11 0.24 -0.58 -0.55 8.46 7.69 2oa8B1 SER 166 HA 0.04 0.11 0.52 -0.75 4.49 4.40 2oa8B1 SER 166 HB2 0.11 -0.06 0.07 -0.04 3.95 4.03 2oa8B1 SER 166 HB3 0.08 0.02 0.02 -0.04 3.93 4.01 2oa8B1 ARG 174 HA 0.04 -0.08 0.22 -0.75 4.34 3.77 2oa8B1 LYS 175 H 0.03 0.07 0.07 -0.55 8.42 8.04 2oa8B1 LYS 175 HA -0.08 0.06 0.34 -0.75 4.32 3.88 2oa8B1 LYS 175 HB2 -0.30 -0.01 -0.02 -0.04 1.87 1.50 2oa8B1 LYS 175 HB3 -0.26 0.03 0.08 -0.04 1.79 1.59 2oa8B1 LYS 175 HG2 -0.08 0.02 -0.00 -0.04 1.46 1.36 2oa8B1 LYS 175 HG3 -0.02 -0.03 0.11 -0.04 1.46 1.47 2oa8B1 LYS 175 HD2 -0.18 0.02 0.00 -0.04 1.69 1.49 2oa8B1 LYS 175 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.59 2oa8B1 LYS 175 HE2 -0.12 -0.03 -0.02 -0.04 2.99 2.78 2oa8B1 LYS 175 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 2oa8B1 SER 176 H -0.14 0.11 0.15 -0.55 8.46 8.04 2oa8B1 SER 176 HA -0.01 0.12 0.80 -0.75 4.49 4.65 2oa8B1 SER 176 HB2 -0.06 0.09 0.14 -0.04 3.95 4.08 2oa8B1 SER 176 HB3 -0.11 0.02 0.11 -0.04 3.93 3.90 2oa8B1 TYR 177 H 0.12 0.13 0.09 -0.55 8.29 8.09 2oa8B1 TYR 177 HA -0.00 0.28 0.80 -0.75 4.56 4.88 2oa8B1 TYR 177 HB2 -0.02 -0.00 0.06 -0.04 3.06 3.05 2oa8B1 TYR 177 HB3 -0.01 -0.09 0.18 -0.04 2.98 3.02 2oa8B1 TYR 177 HD2 -0.02 0.00 -0.11 -0.04 7.15 6.99 2oa8B1 TYR 177 HE2 -0.03 0.04 -0.18 -0.04 6.85 6.63 2oa8B1 SER 178 H 0.02 0.05 -0.09 -0.55 8.46 7.89 2oa8B1 SER 178 HA 0.15 0.13 0.62 -0.75 4.49 4.64 2oa8B1 SER 178 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 2oa8B1 SER 178 HB3 0.01 0.06 0.11 -0.04 3.93 4.08 2oa8B1 LEU 179 H 0.02 0.16 0.15 -0.55 8.37 8.15 2oa8B1 LEU 179 HA -0.42 0.13 0.23 -0.75 4.35 3.53 2oa8B1 LEU 179 HB2 -0.12 0.00 0.20 -0.04 1.64 1.69 2oa8B1 LEU 179 HB3 -0.13 -0.01 0.12 -0.04 1.64 1.57 2oa8B1 LEU 179 HG -0.29 -0.02 0.08 -0.04 1.64 1.36 2oa8B1 LEU 179 HD13 -0.12 0.04 0.02 -0.04 0.93 0.84 2oa8B1 LEU 179 HD23 -0.35 0.01 -0.06 -0.04 0.89 0.44 2oa8B1 GLY 180 H -0.08 0.09 -0.04 -0.55 8.43 7.85 2oa8B1 GLY 180 HA2 -0.05 0.10 0.42 -0.51 4.01 3.98 2oa8B1 GLY 180 HA3 -0.08 0.08 0.27 -0.51 4.01 3.78 2oa8B1 SER 181 H -0.07 0.02 -0.41 -0.55 8.46 7.46 2oa8B1 SER 181 HA -0.11 0.10 0.53 -0.75 4.49 4.26 2oa8B1 SER 181 HB2 -0.12 0.06 -0.12 -0.04 3.95 3.73 2oa8B1 SER 181 HB3 -0.16 0.09 -0.05 -0.04 3.93 3.77 2oa8B1 ILE 182 H -0.11 0.41 -0.20 -0.55 8.25 7.81 2oa8B1 ILE 182 HA -0.28 0.10 0.39 -0.75 4.18 3.64 2oa8B1 ILE 182 HB -0.08 0.05 0.10 -0.04 1.89 1.92 2oa8B1 ILE 182 HG12 -0.18 0.04 0.01 -0.04 1.49 1.31 2oa8B1 ILE 182 HG13 -0.10 0.01 -0.06 -0.04 1.21 1.02 2oa8B1 ILE 182 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.60 2oa8B1 ILE 182 HD13 0.26 -0.02 -0.07 -0.04 0.88 1.01 2oa8B1 TYR 183 H 0.02 0.42 -0.07 -0.55 8.29 8.11 2oa8B1 TYR 183 HA -0.06 0.06 0.27 -0.75 4.56 4.07 2oa8B1 TYR 183 HB2 -0.06 0.02 0.09 -0.04 3.06 3.06 2oa8B1 TYR 183 HB3 -0.06 0.01 0.16 -0.04 2.98 3.05 2oa8B1 TYR 183 HD2 0.03 0.13 -0.14 -0.04 7.15 7.13 2oa8B1 TYR 183 HE2 0.01 0.07 -0.26 -0.04 6.85 6.63 2oa8B1 THR 184 H 0.05 0.58 -0.09 -0.55 8.28 8.28 2oa8B1 THR 184 HA 0.02 0.05 0.46 -0.75 4.39 4.17 2oa8B1 THR 184 HB -0.12 0.02 0.08 -0.04 4.32 4.27 2oa8B1 THR 184 HG23 -0.17 -0.03 -0.13 -0.04 1.22 0.85 2oa8B1 ARG 185 H -0.24 0.51 -0.24 -0.55 8.46 7.94 2oa8B1 ARG 185 HA -0.40 -0.01 0.58 -0.75 4.34 3.75 2oa8B1 ARG 185 HB2 -0.30 0.21 0.26 -0.04 1.90 2.02 2oa8B1 ARG 185 HB3 -0.34 -0.01 -0.16 -0.04 1.80 1.25 2oa8B1 ARG 185 HG2 -0.26 -0.05 0.06 -0.04 1.67 1.38 2oa8B1 ARG 185 HG3 -0.26 -0.03 0.01 -0.04 1.67 1.35 2oa8B1 ARG 185 HD2 -0.22 0.03 -0.02 -0.04 3.22 2.96 2oa8B1 ARG 185 HD3 -0.22 -0.08 -0.00 -0.04 3.22 2.88 2oa8B1 LEU 186 H -0.45 0.48 -0.06 -0.55 8.37 7.79 2oa8B1 LEU 186 HA -0.53 0.07 0.70 -0.75 4.35 3.84 2oa8B1 LEU 186 HB2 -1.38 0.02 0.05 -0.04 1.64 0.28 2oa8B1 LEU 186 HB3 -1.42 0.01 0.02 -0.04 1.64 0.20 2oa8B1 LEU 186 HG -0.76 0.11 -0.01 -0.04 1.64 0.94 2oa8B1 LEU 186 HD13 -0.75 -0.04 -0.05 -0.04 0.93 0.06 2oa8B1 LEU 186 HD23 -1.96 -0.00 -0.02 -0.04 0.89 -1.13 2oa8B1 TYR 187 H -0.28 0.31 -0.00 -0.55 8.29 7.77 2oa8B1 TYR 187 HA 0.04 0.38 0.72 -0.75 4.56 4.94 2oa8B1 TYR 187 HB2 -0.54 -0.03 -0.05 -0.04 3.06 2.40 2oa8B1 TYR 187 HB3 -0.17 -0.06 -0.06 -0.04 2.98 2.65 2oa8B1 TYR 187 HD2 -0.56 0.14 -0.19 -0.04 7.15 6.51 2oa8B1 TYR 187 HE2 -0.07 -0.04 -0.25 -0.04 6.85 6.45 2oa8B1 TRP 188 H -0.00 0.43 0.06 -0.55 7.97 7.91 2oa8B1 TRP 188 HA -0.02 0.06 0.37 -0.75 4.62 4.28 2oa8B1 TRP 188 HB2 0.01 0.22 -0.23 -0.04 3.23 3.19 2oa8B1 TRP 188 HB3 0.01 -0.11 0.21 -0.04 3.23 3.29 2oa8B1 TRP 188 HD1 -0.07 0.10 -0.52 -0.04 7.22 6.68 2oa8B1 TRP 188 HE1 -0.05 0.07 -0.02 -0.04 10.20 10.15 2oa8B1 TRP 188 HE3 -0.00 -0.03 0.03 -0.04 7.59 7.56 2oa8B1 TRP 188 HZ2 -0.02 -0.01 0.01 -0.04 7.44 7.38 2oa8B1 TRP 188 HZ3 -0.01 -0.06 0.00 -0.04 7.13 7.03 2oa8B1 TRP 188 HH2 -0.01 -0.05 0.00 -0.04 7.19 7.08 2oa8B1 GLN 189 H 0.14 0.16 -0.19 -0.55 8.47 8.02 2oa8B1 GLN 189 HA 0.11 0.04 0.22 -0.75 4.36 3.97 2oa8B1 GLN 189 HB2 0.12 -0.12 0.13 -0.04 2.15 2.24 2oa8B1 GLN 189 HB3 0.14 0.22 -0.05 -0.04 2.02 2.29 2oa8B1 GLN 189 HG2 0.18 0.02 -0.31 -0.04 2.40 2.25 2oa8B1 GLN 189 HG3 0.30 0.07 -0.37 -0.04 2.39 2.35 2oa8B1 GLN 189 HE21 0.07 -0.04 -0.04 -0.04 6.97 6.92 2oa8B1 GLN 189 HE22 0.15 0.05 -0.08 -0.04 7.69 7.78 2oa8B1 ALA 190 H 0.08 0.13 0.07 -0.55 8.40 8.14 2oa8B1 ALA 190 HA 0.05 0.10 0.51 -0.75 4.34 4.24 2oa8B1 ALA 190 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2oa8B1 PRO 191 HA -0.73 0.07 0.46 -0.51 4.44 3.73 2oa8B1 PRO 191 HB2 -0.24 -0.04 -0.15 -0.04 2.28 1.80 2oa8B1 PRO 191 HB3 -0.54 0.02 -0.03 -0.04 2.02 1.44 2oa8B1 PRO 191 HG2 -0.21 -0.07 0.05 -0.04 2.03 1.76 2oa8B1 PRO 191 HG3 -0.46 0.07 0.06 -0.04 2.03 1.66 2oa8B1 PRO 191 HD2 -0.10 0.06 0.16 -0.04 3.68 3.75 2oa8B1 PRO 191 HD3 -0.04 0.22 0.23 -0.04 3.65 4.02 2oa8B1 THR 192 H -0.21 0.15 0.11 -0.55 8.28 7.78 2oa8B1 THR 192 HA -0.04 0.12 0.26 -0.75 4.39 3.98 2oa8B1 THR 192 HB -0.05 -0.05 0.11 -0.04 4.32 4.29 2oa8B1 THR 192 HG23 -0.02 -0.00 -0.09 -0.04 1.22 1.07 2oa8B1 ASP 193 H -0.11 0.12 -0.21 -0.55 8.40 7.66 2oa8B1 ASP 193 HA 0.01 0.19 0.82 -0.75 4.63 4.90 2oa8B1 ASP 193 HB2 -0.01 0.17 -0.14 -0.04 2.71 2.70 2oa8B1 ASP 193 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 2oa8B1 SER 194 H 0.02 0.24 0.06 -0.55 8.46 8.24 2oa8B1 SER 194 HA -0.10 0.17 0.66 -0.75 4.49 4.47 2oa8B1 SER 194 HB2 -0.15 -0.03 0.10 -0.04 3.95 3.83 2oa8B1 SER 194 HB3 -0.12 0.01 -0.09 -0.04 3.93 3.69 2oa8B1 HIS 195 H 0.12 -0.08 -0.08 -0.55 8.41 7.83 2oa8B1 HIS 195 HA -0.03 0.50 0.93 -0.75 4.63 5.28 2oa8B1 HIS 195 HB2 -0.02 -0.12 0.06 -0.04 3.26 3.14 2oa8B1 HIS 195 HB3 -0.02 0.11 -0.16 -0.04 3.20 3.10 2oa8B1 HIS 195 HD2 -0.03 -0.14 0.01 -0.04 6.97 6.76 2oa8B1 HIS 195 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 2oa8B1 THR 196 H 0.07 -0.05 -0.03 -0.55 8.28 7.72 2oa8B1 THR 196 HA 0.04 0.27 0.54 -0.75 4.39 4.48 2oa8B1 THR 196 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2oa8B1 THR 196 HG23 0.03 0.05 -0.01 -0.04 1.22 1.25 2oa8B1 ALA 197 H 0.02 0.20 0.08 -0.55 8.40 8.15 2oa8B1 ALA 197 HA 0.02 0.12 0.37 -0.75 4.34 4.09 2oa8B1 ALA 197 HB3 0.03 0.04 -0.14 -0.04 1.41 1.30 2oa8B1 GLU 198 H 0.01 0.10 -0.16 -0.55 8.60 8.01 2oa8B1 GLU 198 HA 0.01 0.12 0.40 -0.75 4.29 4.07 2oa8B1 GLU 198 HB2 0.00 0.04 0.01 -0.04 2.09 2.10 2oa8B1 GLU 198 HB3 0.00 -0.04 -0.02 -0.04 1.99 1.89 2oa8B1 GLU 198 HG2 0.00 -0.01 -0.31 -0.04 2.34 1.99 2oa8B1 GLU 198 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2oa8B1 GLY 199 H -0.00 0.01 -0.28 -0.55 8.43 7.61 2oa8B1 GLY 199 HA2 -0.03 0.03 0.55 -0.51 4.01 4.05 2oa8B1 GLY 199 HA3 -0.02 0.13 0.29 -0.51 4.01 3.90 2oa8B1 ASP 200 H -0.02 0.46 -0.23 -0.55 8.40 8.06 2oa8B1 ASP 200 HA -0.07 0.06 0.65 -0.75 4.63 4.52 2oa8B1 ASP 200 HB2 -0.01 0.08 0.07 -0.04 2.71 2.81 2oa8B1 ASP 200 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.60 2oa8B1 VAL 201 H 0.01 0.38 -0.27 -0.55 8.24 7.82 2oa8B1 VAL 201 HA 0.07 0.02 0.40 -0.75 4.13 3.86 2oa8B1 VAL 201 HB 0.04 0.08 0.06 -0.04 2.12 2.25 2oa8B1 VAL 201 HG13 0.10 -0.00 -0.25 -0.04 0.97 0.78 2oa8B1 VAL 201 HG23 0.09 0.01 -0.25 -0.04 0.95 0.76 2oa8B1 LEU 202 H -0.02 0.43 -0.24 -0.55 8.37 8.00 2oa8B1 LEU 202 HA -0.05 0.08 0.38 -0.75 4.35 4.00 2oa8B1 LEU 202 HB2 -0.03 0.04 0.19 -0.04 1.64 1.80 2oa8B1 LEU 202 HB3 -0.02 0.01 0.05 -0.04 1.64 1.64 2oa8B1 LEU 202 HG -0.01 0.09 0.01 -0.04 1.64 1.69 2oa8B1 LEU 202 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 2oa8B1 LEU 202 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2oa8B1 THR 203 H -0.06 0.51 -0.12 -0.55 8.28 8.05 2oa8B1 THR 203 HA 0.04 0.06 0.37 -0.75 4.39 4.11 2oa8B1 THR 203 HB -0.12 0.05 0.12 -0.04 4.32 4.33 2oa8B1 THR 203 HG23 -0.28 -0.02 -0.11 -0.04 1.22 0.77 2oa8B1 LEU 204 H -0.03 0.60 -0.12 -0.55 8.37 8.27 2oa8B1 LEU 204 HA -0.00 -0.06 0.43 -0.75 4.35 3.97 2oa8B1 LEU 204 HB2 0.05 0.01 0.17 -0.04 1.64 1.82 2oa8B1 LEU 204 HB3 0.05 0.17 0.10 -0.04 1.64 1.92 2oa8B1 LEU 204 HG 0.29 0.06 -0.23 -0.04 1.64 1.72 2oa8B1 LEU 204 HD13 0.20 -0.05 0.03 -0.04 0.93 1.07 2oa8B1 LEU 204 HD23 0.35 -0.04 -0.04 -0.04 0.89 1.11 2oa8B1 LEU 205 H -0.16 0.70 -0.24 -0.55 8.37 8.13 2oa8B1 LEU 205 HA -0.75 -0.02 0.56 -0.75 4.35 3.38 2oa8B1 LEU 205 HB2 -0.35 0.11 0.12 -0.04 1.64 1.47 2oa8B1 LEU 205 HB3 -0.18 0.14 0.00 -0.04 1.64 1.56 2oa8B1 LEU 205 HG -0.47 -0.05 -0.03 -0.04 1.64 1.05 2oa8B1 LEU 205 HD13 -0.08 0.00 -0.07 -0.04 0.93 0.75 2oa8B1 LEU 205 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.44 2oa8B1 SER 206 H -0.01 0.54 -0.12 -0.55 8.46 8.33 2oa8B1 SER 206 HA 0.00 0.11 0.45 -0.75 4.49 4.30 2oa8B1 SER 206 HB2 0.27 0.02 0.20 -0.04 3.95 4.40 2oa8B1 SER 206 HB3 -0.00 -0.01 -0.01 -0.04 3.93 3.86 2oa8B1 ILE 207 H 0.14 0.42 -0.12 -0.55 8.25 8.14 2oa8B1 ILE 207 HA 0.20 0.11 0.32 -0.75 4.18 4.06 2oa8B1 ILE 207 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 2oa8B1 ILE 207 HG12 0.06 0.05 0.17 -0.04 1.49 1.72 2oa8B1 ILE 207 HG13 0.12 0.07 -0.04 -0.04 1.21 1.31 2oa8B1 ILE 207 HG23 0.10 0.05 -0.02 -0.04 0.93 1.02 2oa8B1 ILE 207 HD13 0.03 -0.05 -0.03 -0.04 0.88 0.79 2oa8B1 CYS 208 H 0.10 0.52 -0.11 -0.55 8.50 8.46 2oa8B1 CYS 208 HA 0.20 -0.03 0.50 -0.75 4.58 4.50 2oa8B1 CYS 208 HB2 0.08 0.19 0.19 -0.04 2.97 3.38 2oa8B1 CYS 208 HB3 0.34 -0.03 0.02 -0.04 2.97 3.27 2oa8B1 GLN 209 H 0.11 0.42 -0.59 -0.55 8.47 7.86 2oa8B1 GLN 209 HA 0.12 0.03 0.72 -0.75 4.36 4.48 2oa8B1 GLN 209 HB2 0.08 0.15 0.08 -0.04 2.15 2.41 2oa8B1 GLN 209 HB3 0.07 -0.08 0.15 -0.04 2.02 2.12 2oa8B1 GLN 209 HG2 0.04 -0.11 -0.03 -0.04 2.40 2.26 2oa8B1 GLN 209 HG3 -0.02 0.37 -0.00 -0.04 2.39 2.69 2oa8B1 GLN 209 HE21 0.00 0.58 -0.09 -0.04 6.97 7.42 2oa8B1 GLN 209 HE22 0.03 -0.11 -0.00 -0.04 7.69 7.57 2oa8B1 TRP 210 H 0.35 0.45 -0.56 -0.55 7.97 7.66 2oa8B1 TRP 210 HA 0.13 0.10 0.36 -0.75 4.62 4.45 2oa8B1 TRP 210 HB2 0.04 -0.02 0.13 -0.04 3.23 3.33 2oa8B1 TRP 210 HB3 0.02 0.01 0.14 -0.04 3.23 3.36 2oa8B1 TRP 210 HD1 0.00 0.06 0.05 -0.04 7.22 7.29 2oa8B1 TRP 210 HE1 -0.04 0.01 0.02 -0.04 10.20 10.15 2oa8B1 TRP 210 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.47 2oa8B1 TRP 210 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 2oa8B1 TRP 210 HZ3 -0.00 -0.08 -0.27 -0.04 7.13 6.74 2oa8B1 TRP 210 HH2 0.00 0.00 -0.05 -0.04 7.19 7.11 2oa8B1 LYS 211 H 0.10 0.15 -0.32 -0.55 8.42 7.80 2oa8B1 LYS 211 HA -0.22 0.19 0.63 -0.75 4.32 4.17 2oa8B1 LYS 211 HB2 -0.26 -0.06 0.12 -0.04 1.87 1.62 2oa8B1 LYS 211 HB3 -0.30 -0.07 0.11 -0.04 1.79 1.50 2oa8B1 LYS 211 HG2 -1.80 0.06 -0.62 -0.04 1.46 -0.94 2oa8B1 LYS 211 HG3 -1.56 -0.00 -0.11 -0.04 1.46 -0.26 2oa8B1 LYS 211 HD2 -0.52 -0.05 -0.00 -0.04 1.69 1.08 2oa8B1 LYS 211 HD3 -0.49 0.04 0.09 -0.04 1.68 1.28 2oa8B1 LYS 211 HE2 -0.45 0.01 0.03 -0.04 2.99 2.54 2oa8B1 LYS 211 HE3 -1.56 0.04 -0.04 -0.04 2.99 1.38 2oa8B1 PRO 212 HA 0.10 0.16 0.34 -0.51 4.44 4.52 2oa8B1 PRO 212 HB2 0.07 0.06 0.10 -0.04 2.28 2.48 2oa8B1 PRO 212 HB3 0.08 0.08 0.13 -0.04 2.02 2.28 2oa8B1 PRO 212 HG2 0.02 0.01 -0.01 -0.04 2.03 2.01 2oa8B1 PRO 212 HG3 0.04 0.11 0.02 -0.04 2.03 2.16 2oa8B1 PRO 212 HD2 -0.04 0.06 0.07 -0.04 3.68 3.74 2oa8B1 PRO 212 HD3 0.01 0.43 -0.22 -0.04 3.65 3.83 2oa8B1 GLN 213 H 0.00 0.17 -0.13 -0.55 8.47 7.97 2oa8B1 GLN 213 HA 0.03 0.15 0.51 -0.75 4.36 4.30 2oa8B1 GLN 213 HB2 0.01 0.01 0.06 -0.04 2.15 2.19 2oa8B1 GLN 213 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 2oa8B1 GLN 213 HG2 -0.03 0.02 -0.15 -0.04 2.40 2.20 2oa8B1 GLN 213 HG3 -0.03 0.03 -0.05 -0.04 2.39 2.30 2oa8B1 GLN 213 HE21 -0.18 0.11 0.06 -0.04 6.97 6.93 2oa8B1 GLN 213 HE22 -0.13 0.03 -0.01 -0.04 7.69 7.54 2oa8B1 ALA 214 H 0.01 0.25 -0.34 -0.55 8.40 7.77 2oa8B1 ALA 214 HA 0.07 0.12 0.53 -0.75 4.34 4.31 2oa8B1 ALA 214 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2oa8B1 LEU 215 H 0.08 0.40 0.01 -0.55 8.37 8.31 2oa8B1 LEU 215 HA 0.17 0.01 0.52 -0.75 4.35 4.30 2oa8B1 LEU 215 HB2 0.12 0.01 0.12 -0.04 1.64 1.84 2oa8B1 LEU 215 HB3 0.14 0.13 0.21 -0.04 1.64 2.07 2oa8B1 LEU 215 HG 0.21 -0.10 -0.05 -0.04 1.64 1.65 2oa8B1 LEU 215 HD13 0.16 -0.03 0.03 -0.04 0.93 1.04 2oa8B1 LEU 215 HD23 0.22 0.04 -0.13 -0.04 0.89 0.97 2oa8B1 LEU 216 H 0.13 0.62 0.01 -0.55 8.37 8.58 2oa8B1 LEU 216 HA 0.14 -0.01 0.60 -0.75 4.35 4.33 2oa8B1 LEU 216 HB2 0.08 0.16 0.17 -0.04 1.64 2.01 2oa8B1 LEU 216 HB3 0.07 -0.02 -0.04 -0.04 1.64 1.61 2oa8B1 LEU 216 HG 0.10 0.03 0.11 -0.04 1.64 1.85 2oa8B1 LEU 216 HD13 0.04 0.06 -0.01 -0.04 0.93 0.98 2oa8B1 LEU 216 HD23 0.07 -0.03 0.01 -0.04 0.89 0.89 2oa8B1 GLN 217 H 0.11 0.40 -0.17 -0.55 8.47 8.27 2oa8B1 GLN 217 HA 0.10 0.01 0.40 -0.75 4.36 4.11 2oa8B1 GLN 217 HB2 0.09 0.19 0.24 -0.04 2.15 2.63 2oa8B1 GLN 217 HB3 0.16 0.13 0.10 -0.04 2.02 2.37 2oa8B1 GLN 217 HG2 0.08 0.02 -0.07 -0.04 2.40 2.39 2oa8B1 GLN 217 HG3 0.07 -0.03 0.06 -0.04 2.39 2.44 2oa8B1 GLN 217 HE21 0.04 -0.05 -0.01 -0.04 6.97 6.91 2oa8B1 GLN 217 HE22 0.04 0.04 -0.01 -0.04 7.69 7.72 2oa8B1 TRP 218 H 0.35 0.47 -0.37 -0.55 7.97 7.88 2oa8B1 TRP 218 HA 0.20 0.04 0.42 -0.75 4.62 4.52 2oa8B1 TRP 218 HB2 0.09 0.09 0.11 -0.04 3.23 3.48 2oa8B1 TRP 218 HB3 0.09 0.05 0.16 -0.04 3.23 3.50 2oa8B1 TRP 218 HD1 0.04 0.03 -0.00 -0.04 7.22 7.25 2oa8B1 TRP 218 HE1 -0.29 -0.01 -0.03 -0.04 10.20 9.83 2oa8B1 TRP 218 HE3 0.10 0.16 -0.47 -0.04 7.59 7.33 2oa8B1 TRP 218 HZ2 -0.32 -0.03 -0.18 -0.04 7.44 6.87 2oa8B1 TRP 218 HZ3 0.08 -0.06 -0.12 -0.04 7.13 6.99 2oa8B1 TRP 218 HH2 -0.03 -0.09 0.03 -0.04 7.19 7.05 2oa8B1 VAL 219 H 0.38 0.65 0.03 -0.55 8.24 8.74 2oa8B1 VAL 219 HA 0.35 -0.07 0.43 -0.75 4.13 4.09 2oa8B1 VAL 219 HB 0.19 0.12 0.20 -0.04 2.12 2.58 2oa8B1 VAL 219 HG13 0.10 -0.01 -0.15 -0.04 0.97 0.86 2oa8B1 VAL 219 HG23 0.33 -0.01 -0.04 -0.04 0.95 1.18 2oa8B1 ASP 220 H 0.08 0.58 -0.07 -0.55 8.40 8.44 2oa8B1 ASP 220 HA -0.05 0.07 0.36 -0.75 4.63 4.25 2oa8B1 ASP 220 HB2 0.04 0.16 0.07 -0.04 2.71 2.94 2oa8B1 ASP 220 HB3 -0.05 -0.02 -0.07 -0.04 2.70 2.52 2oa8B1 GLU 221 H -0.15 0.22 -0.56 -0.55 8.60 7.56 2oa8B1 GLU 221 HA -0.31 0.11 0.56 -0.75 4.29 3.90 2oa8B1 GLU 221 HB2 -0.50 0.08 0.10 -0.04 2.09 1.73 2oa8B1 GLU 221 HB3 -0.74 -0.09 0.04 -0.04 1.99 1.16 2oa8B1 GLU 221 HG2 -0.19 0.02 -0.06 -0.04 2.34 2.07 2oa8B1 GLU 221 HG3 -0.12 0.14 0.01 -0.04 2.34 2.33 2oa8B1 HIS 222 H -0.27 0.34 -0.17 -0.55 8.41 7.77 2oa8B1 HIS 222 HA -0.28 0.17 0.82 -0.75 4.63 4.57 2oa8B1 HIS 222 HB2 -1.12 0.04 0.08 -0.04 3.26 2.22 2oa8B1 HIS 222 HB3 -0.54 -0.15 0.12 -0.04 3.20 2.58 2oa8B1 HIS 222 HD2 -0.31 -0.05 -0.01 -0.04 6.97 6.56 2oa8B1 HIS 222 HE1 -0.54 -0.02 -0.02 -0.04 7.75 7.13 2oa8B1 ALA 223 H -0.09 0.30 0.07 -0.55 8.40 8.13 2oa8B1 ALA 223 HA 0.07 -0.03 0.44 -0.75 4.34 4.06 2oa8B1 ALA 223 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 2oa8B1 ARG 224 H 0.12 0.28 0.37 -0.55 8.46 8.67 2oa8B1 ARG 224 HA 0.27 0.21 0.77 -0.75 4.34 4.84 2oa8B1 ARG 224 HB2 0.08 -0.01 0.11 -0.04 1.90 2.04 2oa8B1 ARG 224 HB3 0.08 0.09 -0.03 -0.04 1.80 1.89 2oa8B1 ARG 224 HG2 0.03 0.11 0.16 -0.04 1.67 1.93 2oa8B1 ARG 224 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.53 2oa8B1 ARG 224 HD2 0.04 0.03 0.00 -0.04 3.22 3.26 2oa8B1 ARG 224 HD3 0.06 -0.11 -0.00 -0.04 3.22 3.12 2oa8B1 PRO 225 HA -0.43 0.19 0.58 -0.51 4.44 4.27 2oa8B1 PRO 225 HB2 -0.08 -0.14 0.06 -0.04 2.28 2.08 2oa8B1 PRO 225 HB3 -0.21 0.10 0.09 -0.04 2.02 1.95 2oa8B1 PRO 225 HG2 0.04 0.03 0.06 -0.04 2.03 2.12 2oa8B1 PRO 225 HG3 -0.13 0.09 0.03 -0.04 2.03 1.99 2oa8B1 PRO 225 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 2oa8B1 PRO 225 HD3 0.36 0.21 0.14 -0.04 3.65 4.32 2oa8B1 PHE 226 H -0.12 0.87 0.39 -0.55 8.34 8.93 2oa8B1 PHE 226 HA -0.19 0.02 0.53 -0.75 4.62 4.23 2oa8B1 PHE 226 HB2 -0.21 0.01 -0.09 -0.04 3.15 2.82 2oa8B1 PHE 226 HB3 -0.17 0.24 0.11 -0.04 3.06 3.19 2oa8B1 PHE 226 HD2 -0.23 0.00 -0.17 -0.04 7.28 6.84 2oa8B1 PHE 226 HE2 0.10 -0.07 -0.08 -0.04 7.38 7.29 2oa8B1 PHE 226 HZ 0.06 -0.07 -0.07 -0.04 7.32 7.21 2oa8B1 SER 227 H -0.07 0.13 -0.19 -0.55 8.46 7.79 2oa8B1 SER 227 HA -0.08 0.13 0.40 -0.75 4.49 4.18 2oa8B1 SER 227 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.95 2oa8B1 SER 227 HB3 -0.04 0.01 0.11 -0.04 3.93 3.97 2oa8B1 THR 228 H -0.11 0.19 -0.48 -0.55 8.28 7.33 2oa8B1 THR 228 HA -0.07 0.09 0.58 -0.75 4.39 4.24 2oa8B1 THR 228 HB -0.03 -0.05 0.06 -0.04 4.32 4.26 2oa8B1 THR 228 HG23 -0.02 -0.03 -0.01 -0.04 1.22 1.13 2oa8B1 VAL 229 H -0.29 0.34 -0.45 -0.55 8.24 7.29 2oa8B1 VAL 229 HA -0.15 -0.02 0.57 -0.75 4.13 3.78 2oa8B1 VAL 229 HB -0.91 0.27 0.11 -0.04 2.12 1.56 2oa8B1 VAL 229 HG13 -0.24 -0.03 -0.44 -0.04 0.97 0.22 2oa8B1 VAL 229 HG23 -0.33 -0.04 -0.03 -0.04 0.95 0.52 2oa8B1 LYS 230 H -0.08 0.08 0.14 -0.55 8.42 8.00 2oa8B1 LYS 230 HA -0.09 0.17 0.63 -0.75 4.32 4.28 2oa8B1 LYS 230 HB2 -0.05 0.00 0.05 -0.04 1.87 1.84 2oa8B1 LYS 230 HB3 -0.04 -0.07 0.12 -0.04 1.79 1.76 2oa8B1 LYS 230 HG2 -0.02 -0.09 -0.03 -0.04 1.46 1.27 2oa8B1 LYS 230 HG3 -0.04 0.25 -0.18 -0.04 1.46 1.45 2oa8B1 LYS 230 HD2 -0.05 0.05 0.02 -0.04 1.69 1.68 2oa8B1 LYS 230 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 2oa8B1 LYS 230 HE2 -0.02 -0.08 -0.02 -0.04 2.99 2.83 2oa8B1 LYS 230 HE3 -0.03 0.09 -0.05 -0.04 2.99 2.97 2oa8B1 PRO 231 HA -0.12 0.20 0.28 -0.51 4.44 4.29 2oa8B1 PRO 231 HB2 -0.09 -0.01 -0.29 -0.04 2.28 1.84 2oa8B1 PRO 231 HB3 -0.15 0.08 -0.09 -0.04 2.02 1.81 2oa8B1 PRO 231 HG2 -0.07 -0.02 -0.03 -0.04 2.03 1.87 2oa8B1 PRO 231 HG3 -0.09 0.05 -0.07 -0.04 2.03 1.88 2oa8B1 PRO 231 HD2 -0.06 0.03 0.09 -0.04 3.68 3.70 2oa8B1 PRO 231 HD3 -0.09 0.25 0.20 -0.04 3.65 3.97 2oa8B1 TYR 233 HA -0.03 -0.10 0.39 -0.75 4.56 4.08 2oa8B1 TYR 233 HB2 -0.02 0.07 0.11 -0.04 3.06 3.18 2oa8B1 TYR 233 HB3 -0.03 -0.07 0.13 -0.04 2.98 2.97 2oa8B1 TYR 233 HD2 -0.04 0.16 -0.02 -0.04 7.15 7.22 2oa8B1 TYR 233 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 2oa8B1 GLY 234 H 0.08 0.00 0.05 -0.55 8.43 8.02 2oa8B1 GLY 234 HA2 -0.03 0.05 0.64 -0.51 4.01 4.15 2oa8B1 GLY 234 HA3 0.02 0.01 0.31 -0.51 4.01 3.84 2oa8B1 THR 235 H -0.02 0.11 0.08 -0.55 8.28 7.90 2oa8B1 THR 235 HA 0.08 0.16 0.47 -0.75 4.39 4.35 2oa8B1 THR 235 HB -0.02 0.06 0.05 -0.04 4.32 4.37 2oa8B1 THR 235 HG23 0.00 -0.01 -0.09 -0.04 1.22 1.08 2oa8B1 ALA 236 H 0.02 0.24 -0.03 -0.55 8.40 8.09 2oa8B1 ALA 236 HA 0.01 0.18 0.21 -0.75 4.34 3.97 2oa8B1 ALA 236 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37