============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 22.092 26.004 30.074 -99.200 -91.000 PHE 5 1.000 16.720 27.291 27.526 -99.200 -91.000 PHE 20 1.000 27.751 29.437 37.914 -99.200 -91.000 PHE 26 1.000 35.303 32.682 31.513 -99.200 -91.000 PHE 27 1.000 31.959 24.702 35.375 -99.200 -91.000 PHE 31 1.000 25.464 19.663 24.979 -99.200 -91.000 PHE 36 1.000 20.717 23.290 25.778 -99.200 -91.000 PHE 51 1.000 41.602 31.250 14.025 -99.200 -91.000 HIS 61 0.900 28.158 26.041 4.776 -99.200 -91.000 TYR 62 0.840 19.979 24.210 2.784 -99.200 -91.000 PHE 74 1.000 30.048 28.141 24.100 -99.200 -91.000 PHE 94 1.000 11.921 29.965 0.660 -99.200 -91.000 TYR 97 0.840 17.839 38.383 7.518 -99.200 -91.000 HIS 107 0.900 31.681 32.673 27.580 -99.200 -91.000 TYR 108 0.840 23.613 36.329 25.657 -99.200 -91.000 TRP 111 1.040 16.834 24.892 18.693 -99.200 -91.000 TRP6 111 1.020 17.793 22.880 17.887 -99.200 -91.000 PHE 116 1.000 15.084 28.339 10.742 -99.200 -91.000 HIS 118 0.900 25.483 28.488 11.504 -99.200 -91.000 PHE 120 1.000 30.772 31.440 11.583 -99.200 -91.000 TYR 130 0.840 30.384 25.216 13.256 -99.200 -91.000 PHE 131 1.000 28.159 22.421 21.950 -99.200 -91.000 HIS 134 0.900 16.840 16.898 14.559 -99.200 -91.000 TYR 137 0.840 30.890 15.519 6.360 -99.200 -91.000 HIS 141 0.900 21.649 12.862 2.427 -99.200 -91.000 TYR 147 0.840 28.679 36.186 -0.199 -99.200 -91.000 TYR 149 0.840 18.071 35.759 1.391 -99.200 -91.000 TRP 152 1.040 27.387 38.365 5.210 -99.200 -91.000 TRP6 152 1.020 26.842 37.096 7.143 -99.200 -91.000 PHE 175 1.000 15.646 21.305 5.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b9uB1 MET 1 HA -0.02 -0.10 0.16 -0.75 4.52 3.81 2b9uB1 MET 1 HB2 0.04 -0.01 0.06 -0.04 2.15 2.20 2b9uB1 MET 1 HB3 0.04 -0.02 -0.03 -0.04 2.03 1.97 2b9uB1 MET 1 HG2 0.02 0.00 -0.01 -0.04 2.63 2.60 2b9uB1 MET 1 HG3 0.02 0.02 -0.00 -0.04 2.56 2.56 2b9uB1 MET 1 HE3 0.03 0.00 -0.01 -0.04 2.10 2.08 2b9uB1 PRO 2 HA -0.10 0.06 0.28 -0.51 4.44 4.17 2b9uB1 PRO 2 HB2 -0.45 0.00 0.16 -0.04 2.28 1.95 2b9uB1 PRO 2 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 2b9uB1 PRO 2 HG2 -0.01 0.00 -0.04 -0.04 2.03 1.94 2b9uB1 PRO 2 HG3 0.04 -0.04 0.04 -0.04 2.03 2.03 2b9uB1 PRO 2 HD2 0.20 0.11 0.45 -0.04 3.68 4.41 2b9uB1 PRO 2 HD3 0.08 0.05 -0.03 -0.04 3.65 3.71 2b9uB1 PHE 3 H 0.08 0.33 -0.26 -0.55 8.34 7.95 2b9uB1 PHE 3 HA -0.17 0.31 0.68 -0.75 4.62 4.69 2b9uB1 PHE 3 HB2 -0.29 -0.05 -0.17 -0.04 3.15 2.61 2b9uB1 PHE 3 HB3 -0.80 0.05 -0.14 -0.04 3.06 2.13 2b9uB1 PHE 3 HD2 0.05 0.00 -0.24 -0.04 7.28 7.04 2b9uB1 PHE 3 HE2 0.09 0.03 -0.12 -0.04 7.38 7.34 2b9uB1 PHE 3 HZ -0.01 -0.21 -0.71 -0.04 7.32 6.34 2b9uB1 GLU 4 H -0.15 0.57 0.29 -0.55 8.60 8.77 2b9uB1 GLU 4 HA -0.04 0.20 0.78 -0.75 4.29 4.48 2b9uB1 GLU 4 HB2 -0.13 -0.07 -0.00 -0.04 2.09 1.85 2b9uB1 GLU 4 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 2b9uB1 GLU 4 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 2b9uB1 GLU 4 HG3 -0.06 0.08 0.00 -0.04 2.34 2.32 2b9uB1 PHE 5 H 0.12 0.23 0.10 -0.55 8.34 8.24 2b9uB1 PHE 5 HA -0.08 0.27 0.94 -0.75 4.62 5.00 2b9uB1 PHE 5 HB2 -0.07 -0.02 0.08 -0.04 3.15 3.10 2b9uB1 PHE 5 HB3 -0.10 0.01 -0.05 -0.04 3.06 2.87 2b9uB1 PHE 5 HD2 -0.16 0.01 -0.14 -0.04 7.28 6.94 2b9uB1 PHE 5 HE2 -0.55 0.01 -0.16 -0.04 7.38 6.64 2b9uB1 PHE 5 HZ -0.46 -0.08 -0.23 -0.04 7.32 6.50 2b9uB1 GLU 6 H -0.01 0.89 0.28 -0.55 8.60 9.22 2b9uB1 GLU 6 HA 0.02 0.14 0.98 -0.75 4.29 4.67 2b9uB1 GLU 6 HB2 -0.07 0.00 -0.02 -0.04 2.09 1.96 2b9uB1 GLU 6 HB3 -0.05 -0.05 0.17 -0.04 1.99 2.01 2b9uB1 GLU 6 HG2 -0.01 0.09 -0.20 -0.04 2.34 2.19 2b9uB1 GLU 6 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 2b9uB1 ASN 7 H 0.02 0.18 0.09 -0.55 8.53 8.28 2b9uB1 ASN 7 HA 0.03 0.16 0.70 -0.75 4.76 4.90 2b9uB1 ASN 7 HB2 0.01 0.01 0.19 -0.04 2.88 3.05 2b9uB1 ASN 7 HB3 0.01 -0.09 0.02 -0.04 2.79 2.69 2b9uB1 ASN 7 HD21 0.00 0.05 -0.02 -0.04 7.03 7.02 2b9uB1 ASN 7 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 2b9uB1 LEU 8 H 0.01 0.65 0.36 -0.55 8.37 8.85 2b9uB1 LEU 8 HA -0.00 0.15 0.80 -0.75 4.35 4.54 2b9uB1 LEU 8 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.62 2b9uB1 LEU 8 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 2b9uB1 LEU 8 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 2b9uB1 LEU 8 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2b9uB1 LEU 8 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.72 2b9uB1 GLY 9 H 0.00 0.04 -0.11 -0.55 8.43 7.82 2b9uB1 GLY 9 HA2 0.01 -0.02 0.32 -0.51 4.01 3.81 2b9uB1 GLY 9 HA3 0.00 0.26 0.76 -0.51 4.01 4.52 2b9uB1 MET 10 H 0.03 0.17 0.11 -0.55 8.47 8.24 2b9uB1 MET 10 HA 0.08 0.03 0.30 -0.75 4.52 4.18 2b9uB1 MET 10 HB2 0.21 0.14 -0.09 -0.04 2.15 2.37 2b9uB1 MET 10 HB3 0.26 -0.01 0.09 -0.04 2.03 2.33 2b9uB1 MET 10 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.59 2b9uB1 MET 10 HG3 0.05 -0.02 -0.38 -0.04 2.56 2.17 2b9uB1 MET 10 HE3 0.13 0.05 -0.29 -0.04 2.10 1.94 2b9uB1 GLY 11 H 0.03 -0.06 -0.71 -0.55 8.43 7.14 2b9uB1 GLY 11 HA2 0.06 -0.02 0.20 -0.51 4.01 3.75 2b9uB1 GLY 11 HA3 0.07 0.18 0.68 -0.51 4.01 4.43 2b9uB1 ILE 12 H -0.08 0.58 -0.08 -0.55 8.25 8.12 2b9uB1 ILE 12 HA -0.28 0.25 0.63 -0.75 4.18 4.02 2b9uB1 ILE 12 HB -0.10 -0.01 0.05 -0.04 1.89 1.79 2b9uB1 ILE 12 HG12 -0.42 0.00 -0.10 -0.04 1.49 0.94 2b9uB1 ILE 12 HG13 -0.26 -0.05 -0.06 -0.04 1.21 0.80 2b9uB1 ILE 12 HG23 -0.11 -0.00 -0.16 -0.04 0.93 0.62 2b9uB1 ILE 12 HD13 -1.06 0.00 -0.04 -0.04 0.88 -0.27 2b9uB1 ILE 13 H 0.09 0.46 0.30 -0.55 8.25 8.55 2b9uB1 ILE 13 HA 0.07 0.17 1.10 -0.75 4.18 4.76 2b9uB1 ILE 13 HB 0.27 -0.04 0.07 -0.04 1.89 2.14 2b9uB1 ILE 13 HG12 0.09 -0.07 -0.23 -0.04 1.49 1.24 2b9uB1 ILE 13 HG13 0.24 0.10 -0.44 -0.04 1.21 1.07 2b9uB1 ILE 13 HG23 0.15 -0.01 -0.30 -0.04 0.93 0.73 2b9uB1 ILE 13 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 2b9uB1 LEU 14 H 0.02 0.66 0.31 -0.55 8.37 8.82 2b9uB1 LEU 14 HA 0.02 0.25 1.02 -0.75 4.35 4.88 2b9uB1 LEU 14 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2b9uB1 LEU 14 HB3 -0.07 -0.04 0.21 -0.04 1.64 1.70 2b9uB1 LEU 14 HG -0.28 0.03 -0.19 -0.04 1.64 1.16 2b9uB1 LEU 14 HD13 0.08 0.04 -0.07 -0.04 0.93 0.93 2b9uB1 LEU 14 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 2b9uB1 ILE 15 H 0.00 0.75 0.38 -0.55 8.25 8.84 2b9uB1 ILE 15 HA -0.29 0.24 0.96 -0.75 4.18 4.34 2b9uB1 ILE 15 HB 0.04 -0.05 0.14 -0.04 1.89 1.97 2b9uB1 ILE 15 HG12 -0.01 0.01 -0.15 -0.04 1.49 1.31 2b9uB1 ILE 15 HG13 0.05 -0.04 -0.37 -0.04 1.21 0.80 2b9uB1 ILE 15 HG23 -0.38 0.01 -0.15 -0.04 0.93 0.36 2b9uB1 ILE 15 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 2b9uB1 LYS 16 H -0.27 0.77 0.32 -0.55 8.42 8.69 2b9uB1 LYS 16 HA 0.03 0.20 0.93 -0.75 4.32 4.73 2b9uB1 LYS 16 HB2 -0.16 -0.12 0.22 -0.04 1.87 1.77 2b9uB1 LYS 16 HB3 -0.05 0.08 0.07 -0.04 1.79 1.85 2b9uB1 LYS 16 HG2 -1.45 0.01 -0.17 -0.04 1.46 -0.20 2b9uB1 LYS 16 HG3 -0.43 -0.00 -0.27 -0.04 1.46 0.72 2b9uB1 LYS 16 HD2 -0.20 -0.03 -0.06 -0.04 1.69 1.36 2b9uB1 LYS 16 HD3 -0.28 0.01 -0.03 -0.04 1.68 1.34 2b9uB1 LYS 16 HE2 -0.56 -0.01 -0.08 -0.04 2.99 2.30 2b9uB1 LYS 16 HE3 -0.26 0.00 -0.11 -0.04 2.99 2.58 2b9uB1 PRO 17 HA -0.21 0.20 0.75 -0.51 4.44 4.67 2b9uB1 PRO 17 HB2 -0.11 -0.01 0.03 -0.04 2.28 2.15 2b9uB1 PRO 17 HB3 0.22 0.07 0.15 -0.04 2.02 2.42 2b9uB1 PRO 17 HG2 0.14 -0.03 -0.04 -0.04 2.03 2.05 2b9uB1 PRO 17 HG3 0.23 0.09 0.08 -0.04 2.03 2.39 2b9uB1 PRO 17 HD2 0.32 0.07 0.11 -0.04 3.68 4.15 2b9uB1 PRO 17 HD3 0.25 0.18 0.13 -0.04 3.65 4.17 2b9uB1 LYS 18 H -0.41 0.27 0.26 -0.55 8.42 7.98 2b9uB1 LYS 18 HA -0.26 0.14 0.90 -0.75 4.32 4.35 2b9uB1 LYS 18 HB2 -0.27 0.02 0.21 -0.04 1.87 1.79 2b9uB1 LYS 18 HB3 -0.52 -0.03 -0.01 -0.04 1.79 1.18 2b9uB1 LYS 18 HG2 -0.12 0.00 -0.01 -0.04 1.46 1.30 2b9uB1 LYS 18 HG3 -0.14 0.08 -0.21 -0.04 1.46 1.16 2b9uB1 LYS 18 HD2 -0.02 0.07 -0.07 -0.04 1.69 1.62 2b9uB1 LYS 18 HD3 -0.05 -0.14 0.01 -0.04 1.68 1.46 2b9uB1 LYS 18 HE2 0.24 -0.00 -0.02 -0.04 2.99 3.17 2b9uB1 LYS 18 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 2b9uB1 VAL 19 H -0.33 0.21 0.16 -0.55 8.24 7.72 2b9uB1 VAL 19 HA -0.39 0.19 0.79 -0.75 4.13 3.97 2b9uB1 VAL 19 HB -0.21 -0.01 0.07 -0.04 2.12 1.93 2b9uB1 VAL 19 HG13 -0.30 -0.02 -0.19 -0.04 0.97 0.43 2b9uB1 VAL 19 HG23 -0.16 0.04 -0.19 -0.04 0.95 0.59 2b9uB1 PHE 20 H -0.03 0.66 0.33 -0.55 8.34 8.74 2b9uB1 PHE 20 HA 0.05 0.23 0.98 -0.75 4.62 5.13 2b9uB1 PHE 20 HB2 0.16 -0.09 0.20 -0.04 3.15 3.38 2b9uB1 PHE 20 HB3 0.07 0.01 0.05 -0.04 3.06 3.15 2b9uB1 PHE 20 HD2 0.18 0.01 -0.04 -0.04 7.28 7.39 2b9uB1 PHE 20 HE2 0.05 -0.06 -0.03 -0.04 7.38 7.30 2b9uB1 PHE 20 HZ -0.02 -0.04 -0.02 -0.04 7.32 7.20 2b9uB1 PRO 21 HA 0.25 0.18 0.97 -0.51 4.44 5.32 2b9uB1 PRO 21 HB2 0.10 0.03 0.03 -0.04 2.28 2.41 2b9uB1 PRO 21 HB3 0.12 0.02 0.09 -0.04 2.02 2.21 2b9uB1 PRO 21 HG2 0.07 -0.01 0.08 -0.04 2.03 2.12 2b9uB1 PRO 21 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 2b9uB1 PRO 21 HD2 0.13 0.07 0.28 -0.04 3.68 4.11 2b9uB1 PRO 21 HD3 0.03 0.34 0.01 -0.04 3.65 3.99 2b9uB1 ASP 22 H 0.13 0.65 0.32 -0.55 8.40 8.96 2b9uB1 ASP 22 HA 0.06 0.12 0.39 -0.75 4.63 4.46 2b9uB1 ASP 22 HB2 0.04 -0.12 0.20 -0.04 2.71 2.78 2b9uB1 ASP 22 HB3 0.07 0.20 -0.03 -0.04 2.70 2.90 2b9uB1 LYS 23 H 0.03 0.15 0.14 -0.55 8.42 8.19 2b9uB1 LYS 23 HA 0.04 0.12 0.30 -0.75 4.32 4.02 2b9uB1 LYS 23 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 2b9uB1 LYS 23 HB3 0.02 0.00 0.13 -0.04 1.79 1.90 2b9uB1 LYS 23 HG2 0.01 -0.05 0.09 -0.04 1.46 1.48 2b9uB1 LYS 23 HG3 0.01 0.04 -0.12 -0.04 1.46 1.36 2b9uB1 LYS 23 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2b9uB1 LYS 23 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 2b9uB1 LYS 23 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2b9uB1 LYS 23 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2b9uB1 ARG 24 H 0.03 0.00 -0.29 -0.55 8.46 7.65 2b9uB1 ARG 24 HA 0.01 0.10 0.44 -0.75 4.34 4.13 2b9uB1 ARG 24 HB2 0.02 -0.01 -0.06 -0.04 1.90 1.80 2b9uB1 ARG 24 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2b9uB1 ARG 24 HG2 -0.00 0.03 -0.00 -0.04 1.67 1.66 2b9uB1 ARG 24 HG3 0.01 -0.09 -0.01 -0.04 1.67 1.53 2b9uB1 ARG 24 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2b9uB1 ARG 24 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2b9uB1 GLY 25 H 0.06 0.37 -0.28 -0.55 8.43 8.03 2b9uB1 GLY 25 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 2b9uB1 GLY 25 HA3 -0.10 0.08 0.49 -0.51 4.01 3.98 2b9uB1 PHE 26 H -0.36 0.30 0.15 -0.55 8.34 7.87 2b9uB1 PHE 26 HA 0.11 0.18 0.58 -0.75 4.62 4.73 2b9uB1 PHE 26 HB2 0.03 -0.02 -0.13 -0.04 3.15 2.99 2b9uB1 PHE 26 HB3 0.05 0.07 -0.03 -0.04 3.06 3.10 2b9uB1 PHE 26 HD2 -0.03 -0.00 -0.34 -0.04 7.28 6.88 2b9uB1 PHE 26 HE2 -0.05 -0.00 -0.06 -0.04 7.38 7.22 2b9uB1 PHE 26 HZ 0.18 0.04 0.00 -0.04 7.32 7.50 2b9uB1 PHE 27 H 0.41 0.47 0.25 -0.55 8.34 8.93 2b9uB1 PHE 27 HA 0.09 0.12 0.81 -0.75 4.62 4.89 2b9uB1 PHE 27 HB2 0.07 0.01 -0.12 -0.04 3.15 3.07 2b9uB1 PHE 27 HB3 0.19 0.03 0.06 -0.04 3.06 3.30 2b9uB1 PHE 27 HD2 0.18 0.01 -0.12 -0.04 7.28 7.31 2b9uB1 PHE 27 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.28 2b9uB1 PHE 27 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.17 2b9uB1 LEU 28 H -0.74 0.25 0.17 -0.55 8.37 7.50 2b9uB1 LEU 28 HA -0.19 0.17 0.54 -0.75 4.35 4.12 2b9uB1 LEU 28 HB2 -0.23 0.15 -0.07 -0.04 1.64 1.44 2b9uB1 LEU 28 HB3 -0.23 0.02 -0.08 -0.04 1.64 1.31 2b9uB1 LEU 28 HG -0.19 -0.10 -0.15 -0.04 1.64 1.16 2b9uB1 LEU 28 HD13 -0.02 0.04 -0.20 -0.04 0.93 0.70 2b9uB1 LEU 28 HD23 -0.17 -0.03 -0.21 -0.04 0.89 0.44 2b9uB1 GLU 29 H -0.14 0.23 0.15 -0.55 8.60 8.29 2b9uB1 GLU 29 HA -0.20 0.04 0.78 -0.75 4.29 4.15 2b9uB1 GLU 29 HB2 -0.12 0.06 0.13 -0.04 2.09 2.13 2b9uB1 GLU 29 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.87 2b9uB1 GLU 29 HG2 0.10 0.01 0.01 -0.04 2.34 2.42 2b9uB1 GLU 29 HG3 0.24 -0.01 -0.01 -0.04 2.34 2.52 2b9uB1 VAL 30 H -0.19 0.06 0.09 -0.55 8.24 7.65 2b9uB1 VAL 30 HA -0.05 0.21 0.48 -0.75 4.13 4.01 2b9uB1 VAL 30 HB -0.28 -0.08 0.10 -0.04 2.12 1.81 2b9uB1 VAL 30 HG13 -0.60 0.01 -0.17 -0.04 0.97 0.17 2b9uB1 VAL 30 HG23 -0.25 0.03 -0.09 -0.04 0.95 0.61 2b9uB1 PHE 31 H -0.46 0.13 0.11 -0.55 8.34 7.57 2b9uB1 PHE 31 HA -0.79 0.17 0.33 -0.75 4.62 3.59 2b9uB1 PHE 31 HB2 -1.99 0.04 0.00 -0.04 3.15 1.16 2b9uB1 PHE 31 HB3 -0.84 0.09 -0.23 -0.04 3.06 2.04 2b9uB1 PHE 31 HD2 -1.18 -0.00 -0.31 -0.04 7.28 5.75 2b9uB1 PHE 31 HE2 -0.40 -0.02 -0.08 -0.04 7.38 6.84 2b9uB1 PHE 31 HZ -0.16 0.02 -0.05 -0.04 7.32 7.10 2b9uB1 LYS 32 H -0.57 0.30 0.01 -0.55 8.42 7.60 2b9uB1 LYS 32 HA -0.23 0.17 0.84 -0.75 4.32 4.35 2b9uB1 LYS 32 HB2 0.19 -0.01 0.06 -0.04 1.87 2.06 2b9uB1 LYS 32 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2b9uB1 LYS 32 HG2 -0.01 0.06 -0.09 -0.04 1.46 1.38 2b9uB1 LYS 32 HG3 0.22 -0.01 -0.41 -0.04 1.46 1.22 2b9uB1 LYS 32 HD2 0.14 0.05 -0.07 -0.04 1.69 1.77 2b9uB1 LYS 32 HD3 0.26 0.01 -0.05 -0.04 1.68 1.86 2b9uB1 LYS 32 HE2 0.06 -0.07 -0.01 -0.04 2.99 2.93 2b9uB1 LYS 32 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2b9uB1 SER 33 H -0.05 0.21 0.10 -0.55 8.46 8.16 2b9uB1 SER 33 HA 0.01 0.14 0.16 -0.75 4.49 4.05 2b9uB1 SER 33 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 2b9uB1 SER 33 HB3 0.08 0.03 0.07 -0.04 3.93 4.07 2b9uB1 GLU 34 H 0.02 0.06 -0.10 -0.55 8.60 8.03 2b9uB1 GLU 34 HA 0.01 0.12 0.43 -0.75 4.29 4.10 2b9uB1 GLU 34 HB2 0.03 -0.06 0.08 -0.04 2.09 2.10 2b9uB1 GLU 34 HB3 0.04 0.09 -0.10 -0.04 1.99 1.98 2b9uB1 GLU 34 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 2b9uB1 GLU 34 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 2b9uB1 ASP 35 H 0.11 0.04 -0.21 -0.55 8.40 7.80 2b9uB1 ASP 35 HA 0.09 0.10 0.44 -0.75 4.63 4.51 2b9uB1 ASP 35 HB2 0.33 -0.02 0.04 -0.04 2.71 3.02 2b9uB1 ASP 35 HB3 0.34 0.09 -0.09 -0.04 2.70 3.00 2b9uB1 PHE 36 H 0.29 0.47 -0.12 -0.55 8.34 8.43 2b9uB1 PHE 36 HA -0.25 0.05 0.40 -0.75 4.62 4.06 2b9uB1 PHE 36 HB2 -0.12 0.02 0.00 -0.04 3.15 3.01 2b9uB1 PHE 36 HB3 -0.28 0.16 -0.12 -0.04 3.06 2.78 2b9uB1 PHE 36 HD2 -0.28 -0.01 -0.11 -0.04 7.28 6.84 2b9uB1 PHE 36 HE2 -0.96 0.03 -0.10 -0.04 7.38 6.31 2b9uB1 PHE 36 HZ -0.35 0.17 -0.01 -0.04 7.32 7.10 2b9uB1 THR 37 H 0.02 0.46 -0.17 -0.55 8.28 8.05 2b9uB1 THR 37 HA -0.10 0.12 0.30 -0.75 4.39 3.96 2b9uB1 THR 37 HB -0.02 0.06 0.14 -0.04 4.32 4.46 2b9uB1 THR 37 HG23 -0.04 -0.02 -0.12 -0.04 1.22 1.00 2b9uB1 LYS 38 H -0.06 0.38 -0.24 -0.55 8.42 7.95 2b9uB1 LYS 38 HA -0.08 -0.01 0.40 -0.75 4.32 3.88 2b9uB1 LYS 38 HB2 -0.04 -0.03 0.13 -0.04 1.87 1.89 2b9uB1 LYS 38 HB3 -0.08 0.20 0.12 -0.04 1.79 1.99 2b9uB1 LYS 38 HG2 -0.10 0.02 -0.14 -0.04 1.46 1.20 2b9uB1 LYS 38 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.38 2b9uB1 LYS 38 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.59 2b9uB1 LYS 38 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2b9uB1 LYS 38 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 2b9uB1 LYS 38 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2b9uB1 MET 39 H -0.29 0.30 -0.54 -0.55 8.47 7.40 2b9uB1 MET 39 HA -0.33 0.10 0.61 -0.75 4.52 4.15 2b9uB1 MET 39 HB2 -0.88 0.03 0.08 -0.04 2.15 1.34 2b9uB1 MET 39 HB3 -0.90 -0.07 0.12 -0.04 2.03 1.14 2b9uB1 MET 39 HG2 -0.59 0.22 -0.01 -0.04 2.63 2.20 2b9uB1 MET 39 HG3 -2.33 -0.06 -0.07 -0.04 2.56 0.05 2b9uB1 MET 39 HE3 -0.42 -0.02 -0.02 -0.04 2.10 1.60 2b9uB1 ARG 40 H -0.20 0.46 -0.60 -0.55 8.46 7.57 2b9uB1 ARG 40 HA -0.13 0.06 0.22 -0.75 4.34 3.73 2b9uB1 ARG 40 HB2 -0.10 0.12 0.02 -0.04 1.90 1.90 2b9uB1 ARG 40 HB3 -0.04 -0.08 0.14 -0.04 1.80 1.77 2b9uB1 ARG 40 HG2 -0.11 0.03 -0.32 -0.04 1.67 1.22 2b9uB1 ARG 40 HG3 -0.05 -0.07 -0.08 -0.04 1.67 1.44 2b9uB1 ARG 40 HD2 -0.08 0.14 0.01 -0.04 3.22 3.24 2b9uB1 ARG 40 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 2b9uB1 ILE 41 H -0.39 0.50 -0.35 -0.55 8.25 7.46 2b9uB1 ILE 41 HA -0.95 0.13 0.71 -0.75 4.18 3.32 2b9uB1 ILE 41 HB -0.49 -0.08 -0.03 -0.04 1.89 1.25 2b9uB1 ILE 41 HG12 -2.28 -0.03 -0.10 -0.04 1.49 -0.96 2b9uB1 ILE 41 HG13 -0.87 0.13 -0.27 -0.04 1.21 0.16 2b9uB1 ILE 41 HG23 -0.89 0.01 -0.20 -0.04 0.93 -0.19 2b9uB1 ILE 41 HD13 -0.71 -0.03 -0.08 -0.04 0.88 0.02 2b9uB1 PRO 42 HA -0.11 0.09 0.39 -0.51 4.44 4.30 2b9uB1 PRO 42 HB2 -0.12 -0.01 0.06 -0.04 2.28 2.17 2b9uB1 PRO 42 HB3 -0.10 0.04 0.04 -0.04 2.02 1.96 2b9uB1 PRO 42 HG2 0.13 -0.04 -0.06 -0.04 2.03 2.02 2b9uB1 PRO 42 HG3 0.11 0.05 0.02 -0.04 2.03 2.17 2b9uB1 PRO 42 HD2 -0.62 0.04 0.10 -0.04 3.68 3.15 2b9uB1 PRO 42 HD3 -0.14 0.38 0.18 -0.04 3.65 4.03 2b9uB1 ASN 43 H -0.07 0.08 0.09 -0.55 8.53 8.09 2b9uB1 ASN 43 HA -0.08 0.03 0.30 -0.75 4.76 4.26 2b9uB1 ASN 43 HB2 -0.03 -0.01 0.06 -0.04 2.88 2.86 2b9uB1 ASN 43 HB3 -0.00 0.12 -0.06 -0.04 2.79 2.81 2b9uB1 ASN 43 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.95 2b9uB1 ASN 43 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.72 2b9uB1 VAL 44 H -0.10 0.04 0.09 -0.55 8.24 7.72 2b9uB1 VAL 44 HA -0.00 0.21 0.45 -0.75 4.13 4.03 2b9uB1 VAL 44 HB -0.04 -0.06 0.06 -0.04 2.12 2.04 2b9uB1 VAL 44 HG13 0.15 -0.01 -0.10 -0.04 0.97 0.97 2b9uB1 VAL 44 HG23 -0.83 0.01 -0.12 -0.04 0.95 -0.04 2b9uB1 ILE 45 H 0.09 0.84 0.43 -0.55 8.25 9.06 2b9uB1 ILE 45 HA 0.06 0.15 0.84 -0.75 4.18 4.47 2b9uB1 ILE 45 HB 0.06 -0.02 -0.18 -0.04 1.89 1.72 2b9uB1 ILE 45 HG12 0.06 -0.05 -0.09 -0.04 1.49 1.37 2b9uB1 ILE 45 HG13 0.05 -0.00 0.05 -0.04 1.21 1.27 2b9uB1 ILE 45 HG23 0.10 0.02 -0.56 -0.04 0.93 0.45 2b9uB1 ILE 45 HD13 0.05 -0.01 -0.12 -0.04 0.88 0.75 2b9uB1 GLN 46 H 0.11 0.36 0.28 -0.55 8.47 8.68 2b9uB1 GLN 46 HA 0.10 0.11 0.60 -0.75 4.36 4.41 2b9uB1 GLN 46 HB2 0.09 0.09 -0.02 -0.04 2.15 2.26 2b9uB1 GLN 46 HB3 0.10 0.02 -0.09 -0.04 2.02 2.01 2b9uB1 GLN 46 HG2 0.07 -0.01 -0.27 -0.04 2.40 2.14 2b9uB1 GLN 46 HG3 0.07 0.02 -0.00 -0.04 2.39 2.43 2b9uB1 GLN 46 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 2b9uB1 GLN 46 HE22 -0.00 0.06 -0.06 -0.04 7.69 7.64 2b9uB1 THR 47 H 0.10 0.26 0.18 -0.55 8.28 8.27 2b9uB1 THR 47 HA 0.10 0.39 1.00 -0.75 4.39 5.13 2b9uB1 THR 47 HB 0.14 -0.04 0.08 -0.04 4.32 4.46 2b9uB1 THR 47 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.05 2b9uB1 ASN 48 H 0.08 0.50 0.32 -0.55 8.53 8.88 2b9uB1 ASN 48 HA 0.02 0.18 0.92 -0.75 4.76 5.13 2b9uB1 ASN 48 HB2 -0.13 -0.01 0.02 -0.04 2.88 2.72 2b9uB1 ASN 48 HB3 -0.12 0.01 0.08 -0.04 2.79 2.72 2b9uB1 ASN 48 HD21 -0.12 -0.02 -0.06 -0.04 7.03 6.79 2b9uB1 ASN 48 HD22 -0.27 0.01 -0.07 -0.04 7.74 7.37 2b9uB1 MET 49 H 0.07 0.28 0.23 -0.55 8.47 8.51 2b9uB1 MET 49 HA 0.23 0.34 0.95 -0.75 4.52 5.28 2b9uB1 MET 49 HB2 0.08 0.03 -0.10 -0.04 2.15 2.11 2b9uB1 MET 49 HB3 0.08 -0.05 0.01 -0.04 2.03 2.02 2b9uB1 MET 49 HG2 0.10 -0.06 -0.29 -0.04 2.63 2.34 2b9uB1 MET 49 HG3 0.09 0.11 0.03 -0.04 2.56 2.74 2b9uB1 MET 49 HE3 0.04 -0.01 -0.10 -0.04 2.10 2.00 2b9uB1 SER 50 H 0.22 0.54 0.35 -0.55 8.46 9.02 2b9uB1 SER 50 HA 0.16 0.13 0.78 -0.75 4.49 4.82 2b9uB1 SER 50 HB2 0.20 0.04 0.06 -0.04 3.95 4.21 2b9uB1 SER 50 HB3 0.30 0.02 -0.12 -0.04 3.93 4.09 2b9uB1 PHE 51 H 0.21 0.21 0.20 -0.55 8.34 8.41 2b9uB1 PHE 51 HA 0.03 0.38 1.04 -0.75 4.62 5.32 2b9uB1 PHE 51 HB2 0.02 0.01 0.03 -0.04 3.15 3.17 2b9uB1 PHE 51 HB3 0.02 -0.03 0.12 -0.04 3.06 3.14 2b9uB1 PHE 51 HD2 0.01 0.05 -0.16 -0.04 7.28 7.14 2b9uB1 PHE 51 HE2 -0.00 -0.01 -0.17 -0.04 7.38 7.15 2b9uB1 PHE 51 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.16 2b9uB1 SER 52 H -0.46 0.61 0.27 -0.55 8.46 8.34 2b9uB1 SER 52 HA -0.36 0.12 0.97 -0.75 4.49 4.47 2b9uB1 SER 52 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2b9uB1 SER 52 HB3 -0.09 0.06 -0.01 -0.04 3.93 3.86 2b9uB1 ARG 53 H -0.41 0.15 0.12 -0.55 8.46 7.77 2b9uB1 ARG 53 HA -0.26 -0.03 0.52 -0.75 4.34 3.82 2b9uB1 ARG 53 HB2 -0.14 0.02 0.06 -0.04 1.90 1.80 2b9uB1 ARG 53 HB3 -0.08 0.09 0.03 -0.04 1.80 1.80 2b9uB1 ARG 53 HG2 -0.15 -0.03 0.05 -0.04 1.67 1.50 2b9uB1 ARG 53 HG3 -0.03 0.04 0.03 -0.04 1.67 1.67 2b9uB1 ARG 53 HD2 0.04 0.01 0.05 -0.04 3.22 3.28 2b9uB1 ARG 53 HD3 0.13 -0.04 0.00 -0.04 3.22 3.27 2b9uB1 LYS 54 H -0.06 0.02 0.09 -0.55 8.42 7.91 2b9uB1 LYS 54 HA -0.06 0.10 -0.02 -0.75 4.32 3.59 2b9uB1 LYS 54 HB2 -0.02 -0.18 0.01 -0.04 1.87 1.64 2b9uB1 LYS 54 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 2b9uB1 LYS 54 HG2 -0.02 0.02 -0.25 -0.04 1.46 1.16 2b9uB1 LYS 54 HG3 -0.02 0.12 -0.21 -0.04 1.46 1.31 2b9uB1 LYS 54 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2b9uB1 LYS 54 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 2b9uB1 LYS 54 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 2b9uB1 LYS 54 HE3 -0.00 0.14 0.03 -0.04 2.99 3.12 2b9uB1 GLY 55 H -0.06 0.73 0.25 -0.55 8.43 8.81 2b9uB1 GLY 55 HA2 -0.07 -0.05 0.29 -0.51 4.01 3.67 2b9uB1 GLY 55 HA3 -0.07 0.23 0.54 -0.51 4.01 4.20 2b9uB1 VAL 56 H -0.13 0.50 -0.11 -0.55 8.24 7.96 2b9uB1 VAL 56 HA -0.20 0.15 0.63 -0.75 4.13 3.95 2b9uB1 VAL 56 HB -0.14 -0.04 0.09 -0.04 2.12 1.99 2b9uB1 VAL 56 HG13 -0.21 -0.00 -0.18 -0.04 0.97 0.54 2b9uB1 VAL 56 HG23 -0.15 -0.01 0.04 -0.04 0.95 0.79 2b9uB1 VAL 57 H -0.34 0.59 0.41 -0.55 8.24 8.36 2b9uB1 VAL 57 HA -0.68 0.32 1.05 -0.75 4.13 4.06 2b9uB1 VAL 57 HB -0.57 -0.07 0.08 -0.04 2.12 1.52 2b9uB1 VAL 57 HG13 -0.88 -0.01 -0.18 -0.04 0.97 -0.14 2b9uB1 VAL 57 HG23 -0.78 0.02 -0.08 -0.04 0.95 0.07 2b9uB1 ARG 58 H -0.83 0.55 0.29 -0.55 8.46 7.92 2b9uB1 ARG 58 HA -0.30 0.08 0.86 -0.75 4.34 4.23 2b9uB1 ARG 58 HB2 -0.90 -0.01 0.11 -0.04 1.90 1.06 2b9uB1 ARG 58 HB3 -0.21 0.00 0.05 -0.04 1.80 1.61 2b9uB1 ARG 58 HG2 -0.18 0.01 -0.00 -0.04 1.67 1.46 2b9uB1 ARG 58 HG3 -0.39 -0.02 -0.31 -0.04 1.67 0.91 2b9uB1 ARG 58 HD2 0.02 -0.00 -0.10 -0.04 3.22 3.10 2b9uB1 ARG 58 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 2b9uB1 GLY 59 H -0.35 0.17 0.18 -0.55 8.43 7.89 2b9uB1 GLY 59 HA2 -1.30 0.03 0.37 -0.51 4.01 2.59 2b9uB1 GLY 59 HA3 -0.39 0.14 0.98 -0.51 4.01 4.24 2b9uB1 LEU 60 H 0.02 0.64 0.15 -0.55 8.37 8.63 2b9uB1 LEU 60 HA -0.17 0.19 0.23 -0.75 4.35 3.85 2b9uB1 LEU 60 HB2 0.08 -0.04 0.01 -0.04 1.64 1.65 2b9uB1 LEU 60 HB3 0.07 0.03 -0.38 -0.04 1.64 1.32 2b9uB1 LEU 60 HG 0.11 0.04 -0.37 -0.04 1.64 1.39 2b9uB1 LEU 60 HD13 0.07 0.01 -0.21 -0.04 0.93 0.75 2b9uB1 LEU 60 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.89 2b9uB1 HIS 61 H -0.02 0.73 0.36 -0.55 8.41 8.93 2b9uB1 HIS 61 HA 0.07 0.29 0.83 -0.75 4.63 5.07 2b9uB1 HIS 61 HB2 0.13 -0.01 0.08 -0.04 3.26 3.43 2b9uB1 HIS 61 HB3 0.06 0.05 0.07 -0.04 3.20 3.34 2b9uB1 HIS 61 HD2 0.01 0.16 -0.29 -0.04 6.97 6.80 2b9uB1 HIS 61 HE1 -0.06 -0.07 0.01 -0.04 7.75 7.58 2b9uB1 TYR 62 H -0.04 0.68 0.39 -0.55 8.29 8.77 2b9uB1 TYR 62 HA 0.20 0.06 0.50 -0.75 4.56 4.55 2b9uB1 TYR 62 HB2 0.35 -0.04 0.07 -0.04 3.06 3.40 2b9uB1 TYR 62 HB3 0.19 0.34 0.16 -0.04 2.98 3.63 2b9uB1 TYR 62 HD2 0.24 -0.04 -0.44 -0.04 7.15 6.87 2b9uB1 TYR 62 HE2 0.08 0.02 -0.20 -0.04 6.85 6.71 2b9uB1 GLN 63 H 0.29 0.15 0.16 -0.55 8.47 8.52 2b9uB1 GLN 63 HA 0.04 0.34 0.74 -0.75 4.36 4.73 2b9uB1 GLN 63 HB2 0.13 -0.00 0.03 -0.04 2.15 2.27 2b9uB1 GLN 63 HB3 0.08 0.10 -0.18 -0.04 2.02 1.98 2b9uB1 GLN 63 HG2 0.06 0.01 -0.18 -0.04 2.40 2.25 2b9uB1 GLN 63 HG3 0.11 -0.12 -0.19 -0.04 2.39 2.15 2b9uB1 GLN 63 HE21 0.04 0.25 -0.08 -0.04 6.97 7.14 2b9uB1 GLN 63 HE22 0.05 0.59 0.02 -0.04 7.69 8.31 2b9uB1 ARG 64 H 0.03 0.58 0.13 -0.55 8.46 8.66 2b9uB1 ARG 64 HA -0.57 -0.00 0.54 -0.75 4.34 3.56 2b9uB1 ARG 64 HB2 -0.03 0.07 0.04 -0.04 1.90 1.94 2b9uB1 ARG 64 HB3 -0.22 -0.04 0.03 -0.04 1.80 1.54 2b9uB1 ARG 64 HG2 -0.07 -0.03 -0.19 -0.04 1.67 1.35 2b9uB1 ARG 64 HG3 -0.01 0.05 -0.07 -0.04 1.67 1.59 2b9uB1 ARG 64 HD2 -0.05 -0.04 -0.06 -0.04 3.22 3.02 2b9uB1 ARG 64 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.11 2b9uB1 THR 65 H -0.44 0.08 0.13 -0.55 8.28 7.51 2b9uB1 THR 65 HA -0.02 -0.09 0.51 -0.75 4.39 4.03 2b9uB1 THR 65 HB -0.12 0.01 0.11 -0.04 4.32 4.28 2b9uB1 THR 65 HG23 0.00 0.02 -0.09 -0.04 1.22 1.11 2b9uB1 PRO 66 HA 0.00 -0.03 0.36 -0.51 4.44 4.27 2b9uB1 PRO 66 HB2 -0.01 0.05 0.18 -0.04 2.28 2.45 2b9uB1 PRO 66 HB3 0.01 -0.00 0.11 -0.04 2.02 2.09 2b9uB1 PRO 66 HG2 -0.05 0.04 -0.02 -0.04 2.03 1.96 2b9uB1 PRO 66 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 2b9uB1 PRO 66 HD2 0.01 0.12 0.20 -0.04 3.68 3.96 2b9uB1 PRO 66 HD3 0.07 0.12 0.20 -0.04 3.65 4.00 2b9uB1 LYS 67 H -0.15 0.56 -0.03 -0.55 8.42 8.25 2b9uB1 LYS 67 HA -0.09 0.20 0.82 -0.75 4.32 4.50 2b9uB1 LYS 67 HB2 -0.50 0.07 0.01 -0.04 1.87 1.40 2b9uB1 LYS 67 HB3 -0.17 0.04 0.10 -0.04 1.79 1.72 2b9uB1 LYS 67 HG2 -0.83 -0.04 -0.20 -0.04 1.46 0.35 2b9uB1 LYS 67 HG3 -0.61 -0.05 -0.05 -0.04 1.46 0.71 2b9uB1 LYS 67 HD2 -0.12 0.01 -0.03 -0.04 1.69 1.51 2b9uB1 LYS 67 HD3 -0.13 0.15 0.02 -0.04 1.68 1.68 2b9uB1 LYS 67 HE2 -0.16 -0.03 -0.10 -0.04 2.99 2.66 2b9uB1 LYS 67 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.78 2b9uB1 GLU 68 H 0.04 -0.09 -0.44 -0.55 8.60 7.57 2b9uB1 GLU 68 HA 0.19 0.31 0.21 -0.75 4.29 4.25 2b9uB1 GLU 68 HB2 0.38 -0.03 0.08 -0.04 2.09 2.48 2b9uB1 GLU 68 HB3 0.18 -0.14 -0.04 -0.04 1.99 1.95 2b9uB1 GLU 68 HG2 0.00 0.04 -0.33 -0.04 2.34 2.01 2b9uB1 GLU 68 HG3 0.11 -0.01 -0.09 -0.04 2.34 2.31 2b9uB1 GLN 69 H 0.17 0.15 0.24 -0.55 8.47 8.48 2b9uB1 GLN 69 HA 0.12 0.29 1.09 -0.75 4.36 5.11 2b9uB1 GLN 69 HB2 0.14 -0.14 0.07 -0.04 2.15 2.18 2b9uB1 GLN 69 HB3 0.13 0.08 0.06 -0.04 2.02 2.26 2b9uB1 GLN 69 HG2 0.13 0.30 -0.06 -0.04 2.40 2.72 2b9uB1 GLN 69 HG3 0.12 0.05 -0.32 -0.04 2.39 2.20 2b9uB1 GLN 69 HE21 0.13 -0.23 -0.24 -0.04 6.97 6.59 2b9uB1 GLN 69 HE22 0.12 0.45 -0.28 -0.04 7.69 7.94 2b9uB1 GLY 70 H 0.20 0.18 0.10 -0.55 8.43 8.36 2b9uB1 GLY 70 HA2 -0.25 0.35 0.78 -0.51 4.01 4.38 2b9uB1 GLY 70 HA3 0.19 -0.04 0.31 -0.51 4.01 3.96 2b9uB1 LYS 71 H -0.38 0.55 0.22 -0.55 8.42 8.25 2b9uB1 LYS 71 HA 0.20 0.28 1.02 -0.75 4.32 5.07 2b9uB1 LYS 71 HB2 -0.10 0.03 0.03 -0.04 1.87 1.80 2b9uB1 LYS 71 HB3 -0.00 -0.04 -0.16 -0.04 1.79 1.55 2b9uB1 LYS 71 HG2 0.14 -0.03 -0.16 -0.04 1.46 1.38 2b9uB1 LYS 71 HG3 0.08 0.02 -0.69 -0.04 1.46 0.82 2b9uB1 LYS 71 HD2 0.06 0.03 -0.10 -0.04 1.69 1.64 2b9uB1 LYS 71 HD3 0.18 -0.07 -0.12 -0.04 1.68 1.63 2b9uB1 LYS 71 HE2 0.17 -0.04 -0.13 -0.04 2.99 2.94 2b9uB1 LYS 71 HE3 0.15 0.07 -0.12 -0.04 2.99 3.05 2b9uB1 ILE 72 H 0.29 0.78 0.31 -0.55 8.25 9.09 2b9uB1 ILE 72 HA 0.31 0.39 1.09 -0.75 4.18 5.21 2b9uB1 ILE 72 HB 0.38 -0.10 0.12 -0.04 1.89 2.25 2b9uB1 ILE 72 HG12 0.35 0.01 -0.11 -0.04 1.49 1.70 2b9uB1 ILE 72 HG13 0.78 0.02 -0.25 -0.04 1.21 1.72 2b9uB1 ILE 72 HG23 0.36 0.00 -0.22 -0.04 0.93 1.03 2b9uB1 ILE 72 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 2b9uB1 ILE 73 H 0.14 0.59 0.30 -0.55 8.25 8.73 2b9uB1 ILE 73 HA -0.03 0.22 0.76 -0.75 4.18 4.37 2b9uB1 ILE 73 HB 0.01 -0.08 0.12 -0.04 1.89 1.89 2b9uB1 ILE 73 HG12 -0.16 0.14 -0.12 -0.04 1.49 1.31 2b9uB1 ILE 73 HG13 -0.45 -0.01 -0.10 -0.04 1.21 0.61 2b9uB1 ILE 73 HG23 -0.14 -0.00 -0.16 -0.04 0.93 0.58 2b9uB1 ILE 73 HD13 -0.24 -0.00 -0.23 -0.04 0.88 0.36 2b9uB1 PHE 74 H -0.02 0.54 0.37 -0.55 8.34 8.68 2b9uB1 PHE 74 HA 0.08 0.25 0.85 -0.75 4.62 5.05 2b9uB1 PHE 74 HB2 0.33 0.03 -0.27 -0.04 3.15 3.20 2b9uB1 PHE 74 HB3 0.04 -0.06 0.05 -0.04 3.06 3.05 2b9uB1 PHE 74 HD2 0.18 0.05 -0.12 -0.04 7.28 7.34 2b9uB1 PHE 74 HE2 0.21 0.10 -0.06 -0.04 7.38 7.59 2b9uB1 PHE 74 HZ 0.19 0.00 -0.09 -0.04 7.32 7.38 2b9uB1 VAL 75 H -0.47 0.30 -0.03 -0.55 8.24 7.49 2b9uB1 VAL 75 HA -0.33 0.34 1.02 -0.75 4.13 4.41 2b9uB1 VAL 75 HB -0.22 -0.08 -0.26 -0.04 2.12 1.52 2b9uB1 VAL 75 HG13 -0.19 0.00 -0.36 -0.04 0.97 0.39 2b9uB1 VAL 75 HG23 -0.23 0.01 -0.30 -0.04 0.95 0.38 2b9uB1 PRO 76 HA -0.17 0.12 0.42 -0.51 4.44 4.30 2b9uB1 PRO 76 HB2 0.04 0.01 -0.03 -0.04 2.28 2.26 2b9uB1 PRO 76 HB3 0.05 0.02 0.02 -0.04 2.02 2.08 2b9uB1 PRO 76 HG2 -0.05 -0.01 -0.06 -0.04 2.03 1.87 2b9uB1 PRO 76 HG3 0.03 0.01 -0.08 -0.04 2.03 1.95 2b9uB1 PRO 76 HD2 -0.25 0.36 0.10 -0.04 3.68 3.85 2b9uB1 PRO 76 HD3 -0.56 0.06 -0.26 -0.04 3.65 2.84 2b9uB1 LYS 77 H -0.13 0.33 -0.15 -0.55 8.42 7.91 2b9uB1 LYS 77 HA -0.04 0.14 0.64 -0.75 4.32 4.32 2b9uB1 LYS 77 HB2 0.01 0.11 -0.08 -0.04 1.87 1.87 2b9uB1 LYS 77 HB3 0.01 -0.12 0.06 -0.04 1.79 1.71 2b9uB1 LYS 77 HG2 0.03 0.05 -0.17 -0.04 1.46 1.33 2b9uB1 LYS 77 HG3 0.02 0.02 0.09 -0.04 1.46 1.54 2b9uB1 LYS 77 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2b9uB1 LYS 77 HD3 0.03 -0.05 -0.09 -0.04 1.68 1.53 2b9uB1 LYS 77 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2b9uB1 LYS 77 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 2b9uB1 GLY 78 H -0.05 0.13 0.16 -0.55 8.43 8.13 2b9uB1 GLY 78 HA2 -0.03 0.03 0.35 -0.51 4.01 3.85 2b9uB1 GLY 78 HA3 -0.03 0.23 0.68 -0.51 4.01 4.38 2b9uB1 ARG 79 H -0.07 0.31 0.06 -0.55 8.46 8.21 2b9uB1 ARG 79 HA -0.08 0.15 0.87 -0.75 4.34 4.52 2b9uB1 ARG 79 HB2 -0.05 -0.00 -0.50 -0.04 1.90 1.31 2b9uB1 ARG 79 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.62 2b9uB1 ARG 79 HG2 -0.02 -0.01 -0.17 -0.04 1.67 1.44 2b9uB1 ARG 79 HG3 -0.04 0.03 -0.05 -0.04 1.67 1.56 2b9uB1 ARG 79 HD2 -0.02 -0.01 -0.13 -0.04 3.22 3.02 2b9uB1 ARG 79 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.11 2b9uB1 ILE 80 H -0.07 0.76 0.41 -0.55 8.25 8.81 2b9uB1 ILE 80 HA 0.02 0.04 1.13 -0.75 4.18 4.62 2b9uB1 ILE 80 HB -0.03 0.10 -0.06 -0.04 1.89 1.85 2b9uB1 ILE 80 HG12 -0.15 0.11 0.05 -0.04 1.49 1.47 2b9uB1 ILE 80 HG13 -0.03 -0.05 -0.33 -0.04 1.21 0.76 2b9uB1 ILE 80 HG23 -0.31 -0.01 -0.21 -0.04 0.93 0.35 2b9uB1 ILE 80 HD13 -0.51 0.00 -0.19 -0.04 0.88 0.13 2b9uB1 LEU 81 H 0.17 0.65 0.33 -0.55 8.37 8.98 2b9uB1 LEU 81 HA 0.13 0.14 0.89 -0.75 4.35 4.76 2b9uB1 LEU 81 HB2 0.22 -0.03 0.15 -0.04 1.64 1.94 2b9uB1 LEU 81 HB3 0.47 -0.08 0.23 -0.04 1.64 2.21 2b9uB1 LEU 81 HG 0.12 -0.02 -0.00 -0.04 1.64 1.69 2b9uB1 LEU 81 HD13 0.09 0.00 -0.03 -0.04 0.93 0.94 2b9uB1 LEU 81 HD23 0.10 0.03 -0.16 -0.04 0.89 0.81 2b9uB1 ASP 82 H 0.14 0.64 0.24 -0.55 8.40 8.88 2b9uB1 ASP 82 HA 0.34 0.14 0.86 -0.75 4.63 5.21 2b9uB1 ASP 82 HB2 0.10 -0.07 0.00 -0.04 2.71 2.70 2b9uB1 ASP 82 HB3 0.14 0.01 0.05 -0.04 2.70 2.87 2b9uB1 VAL 83 H 0.29 0.69 0.46 -0.55 8.24 9.13 2b9uB1 VAL 83 HA 0.14 0.38 1.12 -0.75 4.13 5.02 2b9uB1 VAL 83 HB 0.20 -0.04 0.00 -0.04 2.12 2.24 2b9uB1 VAL 83 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 2b9uB1 VAL 83 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.50 2b9uB1 ALA 84 H 0.14 0.52 0.28 -0.55 8.40 8.80 2b9uB1 ALA 84 HA 0.18 0.32 0.84 -0.75 4.34 4.92 2b9uB1 ALA 84 HB3 -0.07 -0.01 -0.01 -0.04 1.41 1.28 2b9uB1 VAL 85 H 0.16 0.58 0.21 -0.55 8.24 8.65 2b9uB1 VAL 85 HA 0.21 0.25 1.09 -0.75 4.13 4.93 2b9uB1 VAL 85 HB 0.14 0.05 -0.11 -0.04 2.12 2.16 2b9uB1 VAL 85 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 2b9uB1 VAL 85 HG23 -0.31 -0.01 -0.20 -0.04 0.95 0.39 2b9uB1 ASP 86 H 0.01 0.74 0.27 -0.55 8.40 8.88 2b9uB1 ASP 86 HA -1.10 0.08 0.60 -0.75 4.63 3.46 2b9uB1 ASP 86 HB2 -0.15 0.04 0.06 -0.04 2.71 2.62 2b9uB1 ASP 86 HB3 -0.17 0.13 0.16 -0.04 2.70 2.79 2b9uB1 VAL 87 H -0.54 0.71 0.42 -0.55 8.24 8.27 2b9uB1 VAL 87 HA -0.05 0.11 0.60 -0.75 4.13 4.03 2b9uB1 VAL 87 HB -0.41 0.07 -0.07 -0.04 2.12 1.67 2b9uB1 VAL 87 HG13 -0.61 -0.03 -0.10 -0.04 0.97 0.19 2b9uB1 VAL 87 HG23 -0.28 0.01 -0.18 -0.04 0.95 0.46 2b9uB1 ARG 88 H -0.16 0.09 -0.14 -0.55 8.46 7.69 2b9uB1 ARG 88 HA 0.04 0.08 0.59 -0.75 4.34 4.29 2b9uB1 ARG 88 HB2 -0.13 -0.09 0.14 -0.04 1.90 1.78 2b9uB1 ARG 88 HB3 -0.06 0.12 -0.02 -0.04 1.80 1.80 2b9uB1 ARG 88 HG2 -0.28 -0.04 0.02 -0.04 1.67 1.33 2b9uB1 ARG 88 HG3 -0.49 0.17 0.13 -0.04 1.67 1.44 2b9uB1 ARG 88 HD2 -0.12 -0.03 -0.01 -0.04 3.22 3.02 2b9uB1 ARG 88 HD3 -0.27 0.15 0.04 -0.04 3.22 3.10 2b9uB1 LYS 89 H -0.07 0.72 0.17 -0.55 8.42 8.68 2b9uB1 LYS 89 HA -1.03 0.05 0.26 -0.75 4.32 2.85 2b9uB1 LYS 89 HB2 -0.15 0.15 0.30 -0.04 1.87 2.13 2b9uB1 LYS 89 HB3 -0.22 -0.05 -0.00 -0.04 1.79 1.48 2b9uB1 LYS 89 HG2 -0.37 0.05 0.06 -0.04 1.46 1.16 2b9uB1 LYS 89 HG3 -0.20 -0.03 0.03 -0.04 1.46 1.22 2b9uB1 LYS 89 HD2 -0.32 -0.04 -0.01 -0.04 1.69 1.28 2b9uB1 LYS 89 HD3 -0.90 0.01 0.08 -0.04 1.68 0.83 2b9uB1 LYS 89 HE2 -0.54 0.03 -0.01 -0.04 2.99 2.43 2b9uB1 LYS 89 HE3 -0.20 0.02 0.01 -0.04 2.99 2.78 2b9uB1 SER 90 H -0.09 -0.04 -0.26 -0.55 8.46 7.53 2b9uB1 SER 90 HA -0.08 0.19 0.56 -0.75 4.49 4.41 2b9uB1 SER 90 HB2 -0.03 0.02 0.11 -0.04 3.95 4.01 2b9uB1 SER 90 HB3 -0.05 -0.04 0.03 -0.04 3.93 3.82 2b9uB1 SER 91 H -0.03 0.58 -0.27 -0.55 8.46 8.20 2b9uB1 SER 91 HA -0.01 0.10 0.57 -0.75 4.49 4.40 2b9uB1 SER 91 HB2 -0.06 0.01 0.07 -0.04 3.95 3.94 2b9uB1 SER 91 HB3 -0.00 0.16 0.06 -0.04 3.93 4.11 2b9uB1 PRO 92 HA 0.02 0.12 0.50 -0.51 4.44 4.56 2b9uB1 PRO 92 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2b9uB1 PRO 92 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2b9uB1 PRO 92 HG2 0.01 0.01 0.10 -0.04 2.03 2.10 2b9uB1 PRO 92 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2b9uB1 PRO 92 HD2 0.00 0.03 0.22 -0.04 3.68 3.90 2b9uB1 PRO 92 HD3 0.00 0.21 0.28 -0.04 3.65 4.10 2b9uB1 THR 93 H 0.01 0.02 -0.36 -0.55 8.28 7.40 2b9uB1 THR 93 HA 0.02 0.31 0.87 -0.75 4.39 4.84 2b9uB1 THR 93 HB 0.00 -0.03 0.13 -0.04 4.32 4.39 2b9uB1 THR 93 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2b9uB1 PHE 94 H 0.13 0.45 -0.35 -0.55 8.34 8.02 2b9uB1 PHE 94 HA -0.12 -0.05 0.30 -0.75 4.62 4.01 2b9uB1 PHE 94 HB2 -0.07 0.20 -0.02 -0.04 3.15 3.22 2b9uB1 PHE 94 HB3 -0.04 0.01 0.03 -0.04 3.06 3.02 2b9uB1 PHE 94 HD2 -0.07 -0.09 -0.38 -0.04 7.28 6.70 2b9uB1 PHE 94 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.13 2b9uB1 PHE 94 HZ -0.05 0.06 -0.11 -0.04 7.32 7.18 2b9uB1 GLY 95 H -0.62 0.75 0.33 -0.55 8.43 8.35 2b9uB1 GLY 95 HA2 -0.47 -0.05 0.35 -0.51 4.01 3.33 2b9uB1 GLY 95 HA3 -0.37 0.01 0.41 -0.51 4.01 3.55 2b9uB1 LYS 96 H -0.07 0.67 -0.36 -0.55 8.42 8.10 2b9uB1 LYS 96 HA -0.00 0.12 0.85 -0.75 4.32 4.54 2b9uB1 LYS 96 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.90 2b9uB1 LYS 96 HB3 -0.08 -0.06 0.13 -0.04 1.79 1.74 2b9uB1 LYS 96 HG2 -0.01 0.11 -0.10 -0.04 1.46 1.41 2b9uB1 LYS 96 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.35 2b9uB1 LYS 96 HD2 -0.08 -0.05 0.05 -0.04 1.69 1.57 2b9uB1 LYS 96 HD3 -0.02 0.08 -0.12 -0.04 1.68 1.57 2b9uB1 LYS 96 HE2 -0.00 0.08 -0.04 -0.04 2.99 2.99 2b9uB1 LYS 96 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.87 2b9uB1 TYR 97 H -0.32 0.24 0.20 -0.55 8.29 7.86 2b9uB1 TYR 97 HA 0.08 0.21 0.96 -0.75 4.56 5.06 2b9uB1 TYR 97 HB2 0.04 0.05 -0.14 -0.04 3.06 2.96 2b9uB1 TYR 97 HB3 0.06 -0.01 -0.29 -0.04 2.98 2.70 2b9uB1 TYR 97 HD2 0.02 0.05 -0.37 -0.04 7.15 6.81 2b9uB1 TYR 97 HE2 -0.13 0.00 -0.05 -0.04 6.85 6.63 2b9uB1 VAL 98 H 0.18 0.54 0.32 -0.55 8.24 8.72 2b9uB1 VAL 98 HA 0.02 0.16 0.93 -0.75 4.13 4.48 2b9uB1 VAL 98 HB 0.02 -0.06 0.07 -0.04 2.12 2.10 2b9uB1 VAL 98 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2b9uB1 VAL 98 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2b9uB1 LYS 99 H 0.09 0.19 0.16 -0.55 8.42 8.31 2b9uB1 LYS 99 HA 0.11 0.34 0.93 -0.75 4.32 4.94 2b9uB1 LYS 99 HB2 0.08 -0.03 0.11 -0.04 1.87 2.00 2b9uB1 LYS 99 HB3 0.06 -0.03 -0.08 -0.04 1.79 1.70 2b9uB1 LYS 99 HG2 -0.05 0.03 -0.09 -0.04 1.46 1.31 2b9uB1 LYS 99 HG3 0.16 -0.02 -0.19 -0.04 1.46 1.37 2b9uB1 LYS 99 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.68 2b9uB1 LYS 99 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 2b9uB1 LYS 99 HE2 -0.42 -0.01 -0.10 -0.04 2.99 2.42 2b9uB1 LYS 99 HE3 -0.07 -0.02 -0.06 -0.04 2.99 2.80 2b9uB1 ALA 100 H 0.10 0.70 0.26 -0.55 8.40 8.92 2b9uB1 ALA 100 HA 0.07 0.10 0.72 -0.75 4.34 4.48 2b9uB1 ALA 100 HB3 0.08 0.02 -0.12 -0.04 1.41 1.35 2b9uB1 GLU 101 H 0.07 0.17 0.12 -0.55 8.60 8.42 2b9uB1 GLU 101 HA 0.05 0.25 0.96 -0.75 4.29 4.80 2b9uB1 GLU 101 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2b9uB1 GLU 101 HB3 0.02 -0.03 0.15 -0.04 1.99 2.10 2b9uB1 GLU 101 HG2 -0.02 -0.07 -0.20 -0.04 2.34 2.01 2b9uB1 GLU 101 HG3 0.02 0.18 0.02 -0.04 2.34 2.52 2b9uB1 LEU 102 H 0.01 0.44 0.33 -0.55 8.37 8.60 2b9uB1 LEU 102 HA 0.03 0.12 0.81 -0.75 4.35 4.56 2b9uB1 LEU 102 HB2 -0.04 -0.08 0.06 -0.04 1.64 1.54 2b9uB1 LEU 102 HB3 0.00 0.12 -0.03 -0.04 1.64 1.69 2b9uB1 LEU 102 HG 0.07 0.06 -0.28 -0.04 1.64 1.45 2b9uB1 LEU 102 HD13 0.06 0.03 -0.13 -0.04 0.93 0.84 2b9uB1 LEU 102 HD23 0.15 0.07 -0.47 -0.04 0.89 0.60 2b9uB1 ASN 103 H -0.13 0.22 0.27 -0.55 8.53 8.34 2b9uB1 ASN 103 HA -0.16 0.20 0.79 -0.75 4.76 4.84 2b9uB1 ASN 103 HB2 -0.13 0.09 0.28 -0.04 2.88 3.09 2b9uB1 ASN 103 HB3 -0.09 0.03 -0.09 -0.04 2.79 2.59 2b9uB1 ASN 103 HD21 -0.12 0.06 -0.07 -0.04 7.03 6.86 2b9uB1 ASN 103 HD22 -0.08 0.04 -0.16 -0.04 7.74 7.50 2b9uB1 GLU 104 H -0.19 0.62 0.26 -0.55 8.60 8.75 2b9uB1 GLU 104 HA -0.55 0.23 0.57 -0.75 4.29 3.78 2b9uB1 GLU 104 HB2 -0.13 0.12 0.09 -0.04 2.09 2.12 2b9uB1 GLU 104 HB3 -0.15 -0.10 -0.22 -0.04 1.99 1.48 2b9uB1 GLU 104 HG2 -0.11 0.11 0.16 -0.04 2.34 2.46 2b9uB1 GLU 104 HG3 -0.12 0.03 -0.18 -0.04 2.34 2.03 2b9uB1 GLU 105 H -0.24 -0.01 -0.21 -0.55 8.60 7.60 2b9uB1 GLU 105 HA -0.23 0.20 0.74 -0.75 4.29 4.24 2b9uB1 GLU 105 HB2 -0.14 -0.06 0.07 -0.04 2.09 1.92 2b9uB1 GLU 105 HB3 -0.16 0.00 -0.01 -0.04 1.99 1.78 2b9uB1 GLU 105 HG2 -0.11 0.02 -0.01 -0.04 2.34 2.19 2b9uB1 GLU 105 HG3 -0.12 0.06 0.08 -0.04 2.34 2.32 2b9uB1 ASN 106 H -0.31 -0.02 -0.07 -0.55 8.53 7.57 2b9uB1 ASN 106 HA -0.34 0.28 0.89 -0.75 4.76 4.83 2b9uB1 ASN 106 HB2 -1.82 0.07 0.14 -0.04 2.88 1.22 2b9uB1 ASN 106 HB3 -0.59 -0.01 0.05 -0.04 2.79 2.20 2b9uB1 ASN 106 HD21 -0.13 0.32 0.09 -0.04 7.03 7.28 2b9uB1 ASN 106 HD22 -0.34 -0.01 0.04 -0.04 7.74 7.39 2b9uB1 HIS 107 H -0.39 0.26 -0.07 -0.55 8.41 7.67 2b9uB1 HIS 107 HA 0.02 0.07 0.28 -0.75 4.63 4.24 2b9uB1 HIS 107 HB2 0.06 0.15 -0.03 -0.04 3.26 3.41 2b9uB1 HIS 107 HB3 0.35 -0.06 0.14 -0.04 3.20 3.59 2b9uB1 HIS 107 HD2 -0.21 0.04 -0.32 -0.04 6.97 6.44 2b9uB1 HIS 107 HE1 0.24 -0.02 0.06 -0.04 7.75 7.97 2b9uB1 TYR 108 H 0.02 -0.17 -0.40 -0.55 8.29 7.19 2b9uB1 TYR 108 HA 0.13 0.29 0.62 -0.75 4.56 4.85 2b9uB1 TYR 108 HB2 0.04 -0.13 0.08 -0.04 3.06 3.01 2b9uB1 TYR 108 HB3 0.06 0.03 0.01 -0.04 2.98 3.04 2b9uB1 TYR 108 HD2 0.04 0.08 -0.00 -0.04 7.15 7.22 2b9uB1 TYR 108 HE2 -0.00 0.02 0.02 -0.04 6.85 6.85 2b9uB1 MET 109 H 0.20 0.52 0.43 -0.55 8.47 9.08 2b9uB1 MET 109 HA 0.27 0.33 1.05 -0.75 4.52 5.42 2b9uB1 MET 109 HB2 0.22 -0.03 0.10 -0.04 2.15 2.40 2b9uB1 MET 109 HB3 0.28 -0.06 -0.07 -0.04 2.03 2.14 2b9uB1 MET 109 HG2 0.53 -0.04 -0.17 -0.04 2.63 2.91 2b9uB1 MET 109 HG3 0.50 0.11 -0.32 -0.04 2.56 2.80 2b9uB1 MET 109 HE3 0.26 0.00 0.01 -0.04 2.10 2.33 2b9uB1 LEU 110 H 0.15 0.36 0.29 -0.55 8.37 8.63 2b9uB1 LEU 110 HA 0.10 0.27 1.08 -0.75 4.35 5.04 2b9uB1 LEU 110 HB2 0.08 -0.04 -0.04 -0.04 1.64 1.60 2b9uB1 LEU 110 HB3 0.03 -0.06 0.03 -0.04 1.64 1.61 2b9uB1 LEU 110 HG -0.03 0.12 -0.20 -0.04 1.64 1.49 2b9uB1 LEU 110 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 2b9uB1 LEU 110 HD23 0.05 -0.01 -0.23 -0.04 0.89 0.66 2b9uB1 TRP 111 H 0.21 0.78 0.34 -0.55 7.97 8.76 2b9uB1 TRP 111 HA 0.00 0.21 1.02 -0.75 4.62 5.10 2b9uB1 TRP 111 HB2 -0.03 -0.03 0.06 -0.04 3.23 3.19 2b9uB1 TRP 111 HB3 -0.05 -0.01 0.23 -0.04 3.23 3.36 2b9uB1 TRP 111 HD1 -0.08 -0.01 -0.01 -0.04 7.22 7.08 2b9uB1 TRP 111 HE1 -0.03 0.06 -0.05 -0.04 10.20 10.13 2b9uB1 TRP 111 HE3 0.04 0.05 -0.28 -0.04 7.59 7.36 2b9uB1 TRP 111 HZ2 0.07 0.04 0.01 -0.04 7.44 7.52 2b9uB1 TRP 111 HZ3 0.08 -0.06 -0.32 -0.04 7.13 6.79 2b9uB1 TRP 111 HH2 0.17 -0.06 -0.04 -0.04 7.19 7.22 2b9uB1 ILE 112 H -0.52 0.65 0.24 -0.55 8.25 8.07 2b9uB1 ILE 112 HA -0.77 0.15 0.82 -0.75 4.18 3.63 2b9uB1 ILE 112 HB -0.29 -0.03 0.14 -0.04 1.89 1.67 2b9uB1 ILE 112 HG12 -0.26 0.00 -0.18 -0.04 1.49 1.01 2b9uB1 ILE 112 HG13 -0.20 -0.07 -0.66 -0.04 1.21 0.24 2b9uB1 ILE 112 HG23 -0.26 0.03 -0.14 -0.04 0.93 0.51 2b9uB1 ILE 112 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 2b9uB1 PRO 113 HA -1.03 -0.00 0.43 -0.51 4.44 3.33 2b9uB1 PRO 113 HB2 -0.05 0.13 0.03 -0.04 2.28 2.35 2b9uB1 PRO 113 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2b9uB1 PRO 113 HG2 -0.10 0.02 -0.09 -0.04 2.03 1.82 2b9uB1 PRO 113 HG3 -0.16 0.11 -0.06 -0.04 2.03 1.89 2b9uB1 PRO 113 HD2 -0.97 0.04 0.07 -0.04 3.68 2.78 2b9uB1 PRO 113 HD3 -1.14 0.22 -0.08 -0.04 3.65 2.61 2b9uB1 PRO 114 HA -0.15 0.17 0.62 -0.51 4.44 4.57 2b9uB1 PRO 114 HB2 -0.09 0.00 -0.03 -0.04 2.28 2.12 2b9uB1 PRO 114 HB3 -0.04 -0.05 -0.03 -0.04 2.02 1.86 2b9uB1 PRO 114 HG2 -0.58 0.03 -0.06 -0.04 2.03 1.39 2b9uB1 PRO 114 HG3 -0.60 -0.00 -0.35 -0.04 2.03 1.04 2b9uB1 PRO 114 HD2 -0.01 0.11 0.17 -0.04 3.68 3.92 2b9uB1 PRO 114 HD3 -0.13 0.05 0.12 -0.04 3.65 3.65 2b9uB1 GLY 115 H -0.74 0.17 0.22 -0.55 8.43 7.54 2b9uB1 GLY 115 HA2 -2.62 -0.05 0.26 -0.51 4.01 1.08 2b9uB1 GLY 115 HA3 -0.79 0.17 0.67 -0.51 4.01 3.55 2b9uB1 PHE 116 H -0.15 0.25 0.06 -0.55 8.34 7.94 2b9uB1 PHE 116 HA -0.23 0.17 1.02 -0.75 4.62 4.83 2b9uB1 PHE 116 HB2 -0.18 0.13 -0.09 -0.04 3.15 2.97 2b9uB1 PHE 116 HB3 -0.09 -0.03 -0.16 -0.04 3.06 2.74 2b9uB1 PHE 116 HD2 -0.18 0.06 -0.62 -0.04 7.28 6.50 2b9uB1 PHE 116 HE2 -0.11 0.03 -0.16 -0.04 7.38 7.10 2b9uB1 PHE 116 HZ -0.08 0.10 -0.05 -0.04 7.32 7.24 2b9uB1 ALA 117 H 0.01 0.67 0.26 -0.55 8.40 8.80 2b9uB1 ALA 117 HA 0.29 0.29 0.63 -0.75 4.34 4.79 2b9uB1 ALA 117 HB3 0.05 -0.02 -0.12 -0.04 1.41 1.28 2b9uB1 HIS 118 H 0.29 0.71 0.28 -0.55 8.41 9.15 2b9uB1 HIS 118 HA 0.13 0.38 1.11 -0.75 4.63 5.50 2b9uB1 HIS 118 HB2 0.11 0.02 -0.02 -0.04 3.26 3.33 2b9uB1 HIS 118 HB3 0.18 0.02 0.13 -0.04 3.20 3.49 2b9uB1 HIS 118 HD2 0.15 0.13 0.03 -0.04 6.97 7.24 2b9uB1 HIS 118 HE1 0.43 -0.06 -0.18 -0.04 7.75 7.90 2b9uB1 GLY 119 H -0.06 0.62 0.42 -0.55 8.43 8.87 2b9uB1 GLY 119 HA2 -0.52 0.06 0.31 -0.51 4.01 3.35 2b9uB1 GLY 119 HA3 -0.21 0.01 0.73 -0.51 4.01 4.03 2b9uB1 PHE 120 H -0.63 0.51 0.41 -0.55 8.34 8.08 2b9uB1 PHE 120 HA 0.24 0.26 0.79 -0.75 4.62 5.15 2b9uB1 PHE 120 HB2 0.04 0.04 -0.12 -0.04 3.15 3.06 2b9uB1 PHE 120 HB3 0.06 -0.01 -0.13 -0.04 3.06 2.94 2b9uB1 PHE 120 HD2 -0.08 0.00 -0.48 -0.04 7.28 6.68 2b9uB1 PHE 120 HE2 0.05 -0.01 -0.18 -0.04 7.38 7.21 2b9uB1 PHE 120 HZ 0.04 -0.02 -0.16 -0.04 7.32 7.13 2b9uB1 GLN 121 H 0.23 0.40 0.33 -0.55 8.47 8.88 2b9uB1 GLN 121 HA -0.36 0.46 1.02 -0.75 4.36 4.72 2b9uB1 GLN 121 HB2 -0.74 0.01 0.04 -0.04 2.15 1.42 2b9uB1 GLN 121 HB3 0.15 -0.10 0.11 -0.04 2.02 2.14 2b9uB1 GLN 121 HG2 -0.04 0.01 -0.31 -0.04 2.40 2.02 2b9uB1 GLN 121 HG3 -0.24 0.22 -0.24 -0.04 2.39 2.09 2b9uB1 GLN 121 HE21 -0.03 0.37 -0.05 -0.04 6.97 7.23 2b9uB1 GLN 121 HE22 -0.20 0.24 -0.13 -0.04 7.69 7.56 2b9uB1 ALA 122 H -0.02 0.59 0.16 -0.55 8.40 8.58 2b9uB1 ALA 122 HA 0.05 0.07 0.82 -0.75 4.34 4.52 2b9uB1 ALA 122 HB3 -0.01 0.08 0.05 -0.04 1.41 1.49 2b9uB1 LEU 123 H 0.01 0.54 0.42 -0.55 8.37 8.79 2b9uB1 LEU 123 HA 0.02 0.07 0.67 -0.75 4.35 4.34 2b9uB1 LEU 123 HB2 0.01 -0.00 -0.11 -0.04 1.64 1.50 2b9uB1 LEU 123 HB3 0.02 -0.01 0.04 -0.04 1.64 1.64 2b9uB1 LEU 123 HG 0.06 -0.01 -0.09 -0.04 1.64 1.56 2b9uB1 LEU 123 HD13 0.05 0.00 -0.20 -0.04 0.93 0.74 2b9uB1 LEU 123 HD23 0.10 0.00 -0.14 -0.04 0.89 0.81 2b9uB1 GLU 124 H -0.02 0.43 0.16 -0.55 8.60 8.63 2b9uB1 GLU 124 HA -0.01 0.09 0.39 -0.75 4.29 4.01 2b9uB1 GLU 124 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 2b9uB1 GLU 124 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 2b9uB1 GLU 124 HG2 -0.01 -0.02 -0.30 -0.04 2.34 1.97 2b9uB1 GLU 124 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2b9uB1 ASP 125 H 0.01 0.08 0.13 -0.55 8.40 8.07 2b9uB1 ASP 125 HA -0.13 0.27 0.68 -0.75 4.63 4.70 2b9uB1 ASP 125 HB2 0.13 -0.01 0.14 -0.04 2.71 2.93 2b9uB1 ASP 125 HB3 0.41 0.04 -0.03 -0.04 2.70 3.08 2b9uB1 SER 126 H -0.17 0.54 0.37 -0.55 8.46 8.64 2b9uB1 SER 126 HA 0.03 0.22 0.95 -0.75 4.49 4.93 2b9uB1 SER 126 HB2 -0.08 -0.05 0.04 -0.04 3.95 3.82 2b9uB1 SER 126 HB3 -0.12 0.10 -0.08 -0.04 3.93 3.79 2b9uB1 ILE 127 H 0.02 0.47 0.25 -0.55 8.25 8.44 2b9uB1 ILE 127 HA 0.11 0.34 1.08 -0.75 4.18 4.96 2b9uB1 ILE 127 HB 0.00 -0.11 0.13 -0.04 1.89 1.87 2b9uB1 ILE 127 HG12 0.14 0.03 -0.03 -0.04 1.49 1.59 2b9uB1 ILE 127 HG13 0.15 -0.08 -0.16 -0.04 1.21 1.09 2b9uB1 ILE 127 HG23 0.04 0.01 -0.14 -0.04 0.93 0.79 2b9uB1 ILE 127 HD13 0.01 0.00 -0.07 -0.04 0.88 0.78 2b9uB1 VAL 128 H -0.02 0.52 0.27 -0.55 8.24 8.46 2b9uB1 VAL 128 HA -0.27 0.32 0.99 -0.75 4.13 4.42 2b9uB1 VAL 128 HB -0.27 -0.09 0.04 -0.04 2.12 1.76 2b9uB1 VAL 128 HG13 -0.80 -0.00 -0.24 -0.04 0.97 -0.11 2b9uB1 VAL 128 HG23 -0.75 -0.01 -0.28 -0.04 0.95 -0.12 2b9uB1 ILE 129 H -0.15 0.73 0.35 -0.55 8.25 8.63 2b9uB1 ILE 129 HA -0.04 0.23 1.03 -0.75 4.18 4.65 2b9uB1 ILE 129 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 2b9uB1 ILE 129 HG12 0.09 -0.00 -0.09 -0.04 1.49 1.46 2b9uB1 ILE 129 HG13 0.18 -0.01 -0.05 -0.04 1.21 1.28 2b9uB1 ILE 129 HG23 -0.70 0.00 -0.13 -0.04 0.93 0.06 2b9uB1 ILE 129 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 2b9uB1 TYR 130 H 0.18 0.58 0.19 -0.55 8.29 8.69 2b9uB1 TYR 130 HA -0.05 0.26 0.93 -0.75 4.56 4.95 2b9uB1 TYR 130 HB2 0.02 -0.14 0.11 -0.04 3.06 3.01 2b9uB1 TYR 130 HB3 0.04 0.07 -0.08 -0.04 2.98 2.97 2b9uB1 TYR 130 HD2 0.09 0.08 -0.27 -0.04 7.15 7.00 2b9uB1 TYR 130 HE2 0.29 -0.02 -0.21 -0.04 6.85 6.88 2b9uB1 PHE 131 H 0.08 0.78 0.24 -0.55 8.34 8.89 2b9uB1 PHE 131 HA 0.08 0.10 0.89 -0.75 4.62 4.93 2b9uB1 PHE 131 HB2 -0.02 -0.01 0.20 -0.04 3.15 3.27 2b9uB1 PHE 131 HB3 -0.25 -0.02 0.02 -0.04 3.06 2.77 2b9uB1 PHE 131 HD2 0.11 0.05 -0.07 -0.04 7.28 7.32 2b9uB1 PHE 131 HE2 0.09 0.01 -0.11 -0.04 7.38 7.32 2b9uB1 PHE 131 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.25 2b9uB1 ILE 132 H 0.18 0.72 0.41 -0.55 8.25 9.01 2b9uB1 ILE 132 HA 0.20 0.30 0.91 -0.75 4.18 4.83 2b9uB1 ILE 132 HB 0.13 -0.07 0.08 -0.04 1.89 1.99 2b9uB1 ILE 132 HG12 0.14 0.07 -0.12 -0.04 1.49 1.53 2b9uB1 ILE 132 HG13 0.17 -0.09 -0.54 -0.04 1.21 0.71 2b9uB1 ILE 132 HG23 0.14 -0.00 -0.08 -0.04 0.93 0.94 2b9uB1 ILE 132 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.70 2b9uB1 THR 133 H 0.27 0.72 0.30 -0.55 8.28 9.01 2b9uB1 THR 133 HA 0.15 0.17 0.92 -0.75 4.39 4.87 2b9uB1 THR 133 HB 0.22 -0.01 -0.01 -0.04 4.32 4.48 2b9uB1 THR 133 HG23 0.16 0.03 -0.50 -0.04 1.22 0.87 2b9uB1 HIS 134 H 0.08 0.21 0.06 -0.55 8.41 8.21 2b9uB1 HIS 134 HA 0.08 -0.03 0.38 -0.75 4.63 4.31 2b9uB1 HIS 134 HB2 0.12 0.21 0.09 -0.04 3.26 3.64 2b9uB1 HIS 134 HB3 0.09 0.07 -0.03 -0.04 3.20 3.29 2b9uB1 HIS 134 HD2 0.11 -0.00 -0.06 -0.04 6.97 6.97 2b9uB1 HIS 134 HE1 0.34 0.05 -0.02 -0.04 7.75 8.08 2b9uB1 ASN 135 H 0.19 0.64 0.21 -0.55 8.53 9.02 2b9uB1 ASN 135 HA 0.07 0.03 0.83 -0.75 4.76 4.94 2b9uB1 ASN 135 HB2 0.08 0.25 -0.22 -0.04 2.88 2.95 2b9uB1 ASN 135 HB3 0.02 0.01 -0.02 -0.04 2.79 2.76 2b9uB1 ASN 135 HD21 0.10 -0.05 -0.16 -0.04 7.03 6.89 2b9uB1 ASN 135 HD22 0.12 0.43 -0.31 -0.04 7.74 7.93 2b9uB1 GLU 136 H 0.06 0.08 0.05 -0.55 8.60 8.24 2b9uB1 GLU 136 HA 0.10 0.04 0.49 -0.75 4.29 4.17 2b9uB1 GLU 136 HB2 0.05 0.02 0.07 -0.04 2.09 2.19 2b9uB1 GLU 136 HB3 0.10 -0.02 0.11 -0.04 1.99 2.13 2b9uB1 GLU 136 HG2 0.08 0.01 -0.07 -0.04 2.34 2.32 2b9uB1 GLU 136 HG3 0.06 -0.03 -0.05 -0.04 2.34 2.28 2b9uB1 TYR 137 H 0.20 0.03 0.08 -0.55 8.29 8.05 2b9uB1 TYR 137 HA 0.02 0.02 0.40 -0.75 4.56 4.24 2b9uB1 TYR 137 HB2 0.00 0.00 0.10 -0.04 3.06 3.12 2b9uB1 TYR 137 HB3 0.01 -0.03 0.11 -0.04 2.98 3.03 2b9uB1 TYR 137 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.07 2b9uB1 TYR 137 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 2b9uB1 SER 138 H -0.06 0.13 0.02 -0.55 8.46 8.01 2b9uB1 SER 138 HA -0.29 0.14 0.61 -0.75 4.49 4.20 2b9uB1 SER 138 HB2 -0.08 0.17 -0.15 -0.04 3.95 3.86 2b9uB1 SER 138 HB3 -0.03 0.02 0.10 -0.04 3.93 3.98 2b9uB1 PRO 139 HA -0.12 0.03 0.37 -0.51 4.44 4.21 2b9uB1 PRO 139 HB2 -0.12 0.07 0.06 -0.04 2.28 2.26 2b9uB1 PRO 139 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 2b9uB1 PRO 139 HG2 -0.21 0.05 0.06 -0.04 2.03 1.88 2b9uB1 PRO 139 HG3 -0.51 0.01 0.04 -0.04 2.03 1.53 2b9uB1 PRO 139 HD2 -0.31 0.14 0.14 -0.04 3.68 3.61 2b9uB1 PRO 139 HD3 -1.07 0.12 -0.05 -0.04 3.65 2.61 2b9uB1 PRO 140 HA -0.13 0.09 0.48 -0.51 4.44 4.37 2b9uB1 PRO 140 HB2 -0.31 0.05 -0.06 -0.04 2.28 1.92 2b9uB1 PRO 140 HB3 -0.18 0.02 0.09 -0.04 2.02 1.90 2b9uB1 PRO 140 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 2b9uB1 PRO 140 HG3 -0.08 0.02 0.05 -0.04 2.03 1.98 2b9uB1 PRO 140 HD2 -0.02 0.06 -0.14 -0.04 3.68 3.54 2b9uB1 PRO 140 HD3 -0.11 0.07 0.10 -0.04 3.65 3.68 2b9uB1 HIS 141 H 0.06 0.41 -0.37 -0.55 8.41 7.97 2b9uB1 HIS 141 HA -0.07 0.19 0.77 -0.75 4.63 4.77 2b9uB1 HIS 141 HB2 -0.04 0.08 0.06 -0.04 3.26 3.33 2b9uB1 HIS 141 HB3 -0.05 -0.03 0.11 -0.04 3.20 3.19 2b9uB1 HIS 141 HD2 -0.05 0.18 -0.15 -0.04 6.97 6.91 2b9uB1 HIS 141 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.56 2b9uB1 GLU 142 H -0.03 0.28 -0.06 -0.55 8.60 8.24 2b9uB1 GLU 142 HA -0.06 0.07 0.56 -0.75 4.29 4.11 2b9uB1 GLU 142 HB2 -0.05 0.08 0.15 -0.04 2.09 2.23 2b9uB1 GLU 142 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.86 2b9uB1 GLU 142 HG2 0.04 -0.03 -0.04 -0.04 2.34 2.26 2b9uB1 GLU 142 HG3 -0.02 0.06 0.01 -0.04 2.34 2.36 2b9uB1 ARG 143 H -0.30 0.68 0.53 -0.55 8.46 8.82 2b9uB1 ARG 143 HA -0.18 0.11 0.73 -0.75 4.34 4.24 2b9uB1 ARG 143 HB2 -0.94 -0.03 0.01 -0.04 1.90 0.90 2b9uB1 ARG 143 HB3 -0.34 -0.01 0.17 -0.04 1.80 1.58 2b9uB1 ARG 143 HG2 -0.14 0.08 -0.41 -0.04 1.67 1.16 2b9uB1 ARG 143 HG3 -0.06 0.03 -0.03 -0.04 1.67 1.56 2b9uB1 ARG 143 HD2 -0.06 -0.09 0.15 -0.04 3.22 3.18 2b9uB1 ARG 143 HD3 -0.10 0.30 0.16 -0.04 3.22 3.54 2b9uB1 CYS 144 H -0.11 0.33 0.25 -0.55 8.50 8.41 2b9uB1 CYS 144 HA 0.09 0.21 0.75 -0.75 4.58 4.88 2b9uB1 CYS 144 HB2 0.18 0.05 -0.09 -0.04 2.97 3.07 2b9uB1 CYS 144 HB3 0.20 -0.01 -0.23 -0.04 2.97 2.90 2b9uB1 ILE 145 H 0.19 0.48 0.28 -0.55 8.25 8.66 2b9uB1 ILE 145 HA 0.08 0.37 0.73 -0.75 4.18 4.61 2b9uB1 ILE 145 HB -0.05 -0.08 0.03 -0.04 1.89 1.76 2b9uB1 ILE 145 HG12 0.11 0.01 -0.02 -0.04 1.49 1.56 2b9uB1 ILE 145 HG13 0.01 -0.01 -0.16 -0.04 1.21 1.01 2b9uB1 ILE 145 HG23 0.14 0.01 -0.19 -0.04 0.93 0.84 2b9uB1 ILE 145 HD13 -0.28 -0.01 -0.10 -0.04 0.88 0.45 2b9uB1 SER 146 H 0.03 0.59 0.03 -0.55 8.46 8.57 2b9uB1 SER 146 HA 0.11 0.14 0.39 -0.75 4.49 4.38 2b9uB1 SER 146 HB2 0.02 0.30 -0.19 -0.04 3.95 4.04 2b9uB1 SER 146 HB3 -0.03 -0.15 -0.01 -0.04 3.93 3.70 2b9uB1 TYR 147 H 0.33 0.29 0.13 -0.55 8.29 8.49 2b9uB1 TYR 147 HA 0.24 0.06 0.30 -0.75 4.56 4.40 2b9uB1 TYR 147 HB2 0.06 -0.01 -0.08 -0.04 3.06 2.99 2b9uB1 TYR 147 HB3 -0.03 0.10 -0.04 -0.04 2.98 2.96 2b9uB1 TYR 147 HD2 0.14 0.06 -0.14 -0.04 7.15 7.16 2b9uB1 TYR 147 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 2b9uB1 SER 148 H -0.86 0.07 -0.49 -0.55 8.46 6.64 2b9uB1 SER 148 HA -0.46 0.16 0.24 -0.75 4.49 3.68 2b9uB1 SER 148 HB2 -0.24 0.02 0.04 -0.04 3.95 3.73 2b9uB1 SER 148 HB3 -0.79 0.00 0.02 -0.04 3.93 3.12 2b9uB1 TYR 149 H -0.01 0.33 -0.67 -0.55 8.29 7.38 2b9uB1 TYR 149 HA -0.15 0.01 0.41 -0.75 4.56 4.08 2b9uB1 TYR 149 HB2 -0.10 -0.00 0.04 -0.04 3.06 2.96 2b9uB1 TYR 149 HB3 -0.14 0.04 -0.09 -0.04 2.98 2.75 2b9uB1 TYR 149 HD2 -0.16 -0.06 -0.08 -0.04 7.15 6.81 2b9uB1 TYR 149 HE2 -0.04 0.02 -0.01 -0.04 6.85 6.78 2b9uB1 ILE 150 H -0.14 0.52 -0.37 -0.55 8.25 7.71 2b9uB1 ILE 150 HA -0.60 0.10 0.71 -0.75 4.18 3.64 2b9uB1 ILE 150 HB -0.97 0.08 -0.07 -0.04 1.89 0.90 2b9uB1 ILE 150 HG12 -0.16 -0.04 -0.27 -0.04 1.49 0.98 2b9uB1 ILE 150 HG13 -0.49 -0.03 -0.20 -0.04 1.21 0.45 2b9uB1 ILE 150 HG23 -1.65 -0.02 -0.35 -0.04 0.93 -1.13 2b9uB1 ILE 150 HD13 -0.77 0.06 -0.33 -0.04 0.88 -0.21 2b9uB1 ASP 151 H -0.44 0.15 0.04 -0.55 8.40 7.60 2b9uB1 ASP 151 HA -0.15 0.10 0.66 -0.75 4.63 4.48 2b9uB1 ASP 151 HB2 -0.16 0.02 0.06 -0.04 2.71 2.58 2b9uB1 ASP 151 HB3 -0.18 -0.04 0.12 -0.04 2.70 2.57 2b9uB1 TRP 152 H 0.14 0.19 0.03 -0.55 7.97 7.77 2b9uB1 TRP 152 HA 0.00 0.14 0.59 -0.75 4.62 4.59 2b9uB1 TRP 152 HB2 0.03 0.04 -0.03 -0.04 3.23 3.23 2b9uB1 TRP 152 HB3 0.01 -0.06 -0.02 -0.04 3.23 3.12 2b9uB1 TRP 152 HD1 0.17 0.02 -0.08 -0.04 7.22 7.29 2b9uB1 TRP 152 HE1 0.15 0.25 -0.04 -0.04 10.20 10.52 2b9uB1 TRP 152 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.52 2b9uB1 TRP 152 HZ2 -0.03 -0.02 -0.17 -0.04 7.44 7.18 2b9uB1 TRP 152 HZ3 0.04 0.14 0.02 -0.04 7.13 7.28 2b9uB1 TRP 152 HH2 -0.03 0.04 -0.32 -0.04 7.19 6.84 2b9uB1 PRO 153 HA 0.08 0.13 0.44 -0.51 4.44 4.57 2b9uB1 PRO 153 HB2 0.09 0.00 -0.04 -0.04 2.28 2.29 2b9uB1 PRO 153 HB3 0.07 0.03 0.05 -0.04 2.02 2.12 2b9uB1 PRO 153 HG2 0.15 -0.00 0.03 -0.04 2.03 2.17 2b9uB1 PRO 153 HG3 0.10 0.07 0.03 -0.04 2.03 2.20 2b9uB1 PRO 153 HD2 0.35 0.04 0.14 -0.04 3.68 4.17 2b9uB1 PRO 153 HD3 0.33 0.18 0.20 -0.04 3.65 4.31 2b9uB1 ILE 154 H 0.14 0.13 -0.14 -0.55 8.25 7.82 2b9uB1 ILE 154 HA 0.04 0.10 0.69 -0.75 4.18 4.26 2b9uB1 ILE 154 HB 0.01 0.03 0.02 -0.04 1.89 1.92 2b9uB1 ILE 154 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 2b9uB1 ILE 154 HG13 0.05 -0.09 -0.16 -0.04 1.21 0.97 2b9uB1 ILE 154 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2b9uB1 ILE 154 HD13 0.01 0.03 0.03 -0.04 0.88 0.91 2b9uB1 LYS 155 H 0.03 0.14 0.13 -0.55 8.42 8.16 2b9uB1 LYS 155 HA 0.05 0.16 0.38 -0.75 4.32 4.15 2b9uB1 LYS 155 HB2 0.03 0.06 0.06 -0.04 1.87 1.98 2b9uB1 LYS 155 HB3 0.02 -0.04 0.08 -0.04 1.79 1.81 2b9uB1 LYS 155 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.27 2b9uB1 LYS 155 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 2b9uB1 LYS 155 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2b9uB1 LYS 155 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2b9uB1 LYS 155 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2b9uB1 LYS 155 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2b9uB1 GLU 156 H -0.00 0.02 -0.17 -0.55 8.60 7.90 2b9uB1 GLU 156 HA -0.02 0.12 0.52 -0.75 4.29 4.15 2b9uB1 GLU 156 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.10 2b9uB1 GLU 156 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 2b9uB1 GLU 156 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 2b9uB1 GLU 156 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 2b9uB1 VAL 157 H -0.05 0.47 -0.01 -0.55 8.24 8.10 2b9uB1 VAL 157 HA -0.15 0.29 0.45 -0.75 4.13 3.96 2b9uB1 VAL 157 HB -0.11 -0.02 0.11 -0.04 2.12 2.06 2b9uB1 VAL 157 HG13 -0.37 -0.03 -0.20 -0.04 0.97 0.32 2b9uB1 VAL 157 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.81 2b9uB1 ILE 158 H -0.18 0.51 0.13 -0.55 8.25 8.16 2b9uB1 ILE 158 HA -0.12 0.14 0.85 -0.75 4.18 4.30 2b9uB1 ILE 158 HB -0.13 -0.06 0.02 -0.04 1.89 1.67 2b9uB1 ILE 158 HG12 -0.07 -0.00 -0.12 -0.04 1.49 1.25 2b9uB1 ILE 158 HG13 -0.09 0.17 -0.31 -0.04 1.21 0.94 2b9uB1 ILE 158 HG23 -0.09 -0.02 -0.08 -0.04 0.93 0.70 2b9uB1 ILE 158 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.67 2b9uB1 ILE 159 H -0.14 0.29 0.12 -0.55 8.25 7.97 2b9uB1 ILE 159 HA -0.20 0.21 0.98 -0.75 4.18 4.41 2b9uB1 ILE 159 HB -0.38 0.04 -0.28 -0.04 1.89 1.23 2b9uB1 ILE 159 HG12 -0.19 0.04 -0.16 -0.04 1.49 1.14 2b9uB1 ILE 159 HG13 -0.22 -0.05 0.14 -0.04 1.21 1.04 2b9uB1 ILE 159 HG23 -0.26 0.02 -0.13 -0.04 0.93 0.52 2b9uB1 ILE 159 HD13 -0.54 0.01 -0.14 -0.04 0.88 0.17 2b9uB1 SER 160 H -0.11 0.17 0.23 -0.55 8.46 8.20 2b9uB1 SER 160 HA -0.06 0.16 0.54 -0.75 4.49 4.37 2b9uB1 SER 160 HB2 -0.04 -0.02 0.19 -0.04 3.95 4.04 2b9uB1 SER 160 HB3 -0.05 0.12 0.17 -0.04 3.93 4.12 2b9uB1 ASP 161 H -0.03 0.19 0.21 -0.55 8.40 8.22 2b9uB1 ASP 161 HA -0.02 0.15 0.46 -0.75 4.63 4.46 2b9uB1 ASP 161 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.73 2b9uB1 ASP 161 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 2b9uB1 LYS 162 H -0.02 0.00 -0.25 -0.55 8.42 7.60 2b9uB1 LYS 162 HA -0.00 0.16 0.36 -0.75 4.32 4.09 2b9uB1 LYS 162 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.82 2b9uB1 LYS 162 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 2b9uB1 LYS 162 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.41 2b9uB1 LYS 162 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 2b9uB1 LYS 162 HD2 -0.02 0.05 -0.02 -0.04 1.69 1.66 2b9uB1 LYS 162 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.56 2b9uB1 LYS 162 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 2b9uB1 LYS 162 HE3 -0.04 -0.05 -0.02 -0.04 2.99 2.84 2b9uB1 ASP 163 H -0.00 -0.01 -0.16 -0.55 8.40 7.68 2b9uB1 ASP 163 HA 0.09 0.15 0.51 -0.75 4.63 4.61 2b9uB1 ASP 163 HB2 -0.05 -0.08 0.17 -0.04 2.71 2.71 2b9uB1 ASP 163 HB3 -0.03 0.11 0.06 -0.04 2.70 2.80 2b9uB1 LEU 164 H -0.01 0.45 -0.24 -0.55 8.37 8.03 2b9uB1 LEU 164 HA 0.08 0.01 0.46 -0.75 4.35 4.14 2b9uB1 LEU 164 HB2 -0.01 0.03 0.13 -0.04 1.64 1.74 2b9uB1 LEU 164 HB3 0.01 0.03 -0.04 -0.04 1.64 1.59 2b9uB1 LEU 164 HG 0.00 -0.02 -0.00 -0.04 1.64 1.58 2b9uB1 LEU 164 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 2b9uB1 LEU 164 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 2b9uB1 GLN 165 H 0.03 0.20 -0.61 -0.55 8.47 7.54 2b9uB1 GLN 165 HA 0.03 0.05 0.40 -0.75 4.36 4.09 2b9uB1 GLN 165 HB2 0.02 0.17 0.09 -0.04 2.15 2.38 2b9uB1 GLN 165 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 2b9uB1 GLN 165 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2b9uB1 GLN 165 HG3 0.01 0.06 0.00 -0.04 2.39 2.42 2b9uB1 GLN 165 HE21 -0.00 -0.10 -0.12 -0.04 6.97 6.71 2b9uB1 GLN 165 HE22 -0.00 0.02 -0.11 -0.04 7.69 7.56 2b9uB1 CYS 166 H 0.07 0.24 -0.47 -0.55 8.50 7.80 2b9uB1 CYS 166 HA 0.05 0.07 0.29 -0.75 4.58 4.23 2b9uB1 CYS 166 HB2 0.10 -0.01 -0.09 -0.04 2.97 2.93 2b9uB1 CYS 166 HB3 0.08 -0.03 -0.59 -0.04 2.97 2.39 2b9uB1 PRO 167 HA 0.04 0.05 0.46 -0.51 4.44 4.48 2b9uB1 PRO 167 HB2 0.04 0.05 -0.14 -0.04 2.28 2.19 2b9uB1 PRO 167 HB3 0.03 0.04 0.07 -0.04 2.02 2.12 2b9uB1 PRO 167 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 2b9uB1 PRO 167 HG3 0.04 0.01 0.09 -0.04 2.03 2.13 2b9uB1 PRO 167 HD2 0.05 0.17 0.18 -0.04 3.68 4.04 2b9uB1 PRO 167 HD3 0.03 0.15 0.21 -0.04 3.65 4.00 2b9uB1 SER 168 H 0.03 0.11 0.15 -0.55 8.46 8.21 2b9uB1 SER 168 HA 0.03 0.07 0.60 -0.75 4.49 4.44 2b9uB1 SER 168 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 2b9uB1 SER 168 HB3 0.03 0.09 0.14 -0.04 3.93 4.14 2b9uB1 LEU 169 H -0.00 0.17 0.15 -0.55 8.37 8.14 2b9uB1 LEU 169 HA -0.04 0.12 0.28 -0.75 4.35 3.96 2b9uB1 LEU 169 HB2 -0.49 0.03 0.12 -0.04 1.64 1.26 2b9uB1 LEU 169 HB3 -0.10 -0.03 0.13 -0.04 1.64 1.59 2b9uB1 LEU 169 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 2b9uB1 LEU 169 HD13 -0.29 0.00 -0.01 -0.04 0.93 0.59 2b9uB1 LEU 169 HD23 -0.75 0.01 -0.02 -0.04 0.89 0.09 2b9uB1 GLU 170 H 0.06 0.02 -0.19 -0.55 8.60 7.95 2b9uB1 GLU 170 HA 0.13 0.14 0.34 -0.75 4.29 4.14 2b9uB1 GLU 170 HB2 0.06 -0.00 -0.05 -0.04 2.09 2.05 2b9uB1 GLU 170 HB3 0.07 0.04 0.08 -0.04 1.99 2.15 2b9uB1 GLU 170 HG2 0.08 -0.10 0.04 -0.04 2.34 2.31 2b9uB1 GLU 170 HG3 0.07 0.03 0.01 -0.04 2.34 2.40 2b9uB1 LYS 171 H 0.05 0.18 -0.39 -0.55 8.42 7.71 2b9uB1 LYS 171 HA 0.04 0.20 0.86 -0.75 4.32 4.66 2b9uB1 LYS 171 HB2 0.03 -0.09 0.06 -0.04 1.87 1.83 2b9uB1 LYS 171 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 2b9uB1 LYS 171 HG2 0.02 0.04 0.03 -0.04 1.46 1.51 2b9uB1 LYS 171 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.23 2b9uB1 LYS 171 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2b9uB1 LYS 171 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 2b9uB1 LYS 171 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2b9uB1 LYS 171 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2b9uB1 ALA 172 H 0.07 0.30 -0.25 -0.55 8.40 7.98 2b9uB1 ALA 172 HA 0.07 0.04 0.60 -0.75 4.34 4.29 2b9uB1 ALA 172 HB3 0.13 0.04 -0.04 -0.04 1.41 1.51 2b9uB1 GLU 173 H 0.07 0.13 0.17 -0.55 8.60 8.43 2b9uB1 GLU 173 HA 0.05 0.07 0.75 -0.75 4.29 4.41 2b9uB1 GLU 173 HB2 0.03 -0.01 0.19 -0.04 2.09 2.27 2b9uB1 GLU 173 HB3 0.02 0.02 0.05 -0.04 1.99 2.05 2b9uB1 GLU 173 HG2 0.02 0.02 0.08 -0.04 2.34 2.41 2b9uB1 GLU 173 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 2b9uB1 VAL 174 H 0.06 0.13 0.08 -0.55 8.24 7.97 2b9uB1 VAL 174 HA 0.26 0.16 0.73 -0.75 4.13 4.53 2b9uB1 VAL 174 HB 0.12 0.26 0.29 -0.04 2.12 2.75 2b9uB1 VAL 174 HG13 0.16 -0.01 -0.24 -0.04 0.97 0.83 2b9uB1 VAL 174 HG23 0.03 0.02 0.01 -0.04 0.95 0.98 2b9uB1 PHE 175 H 0.27 0.38 0.20 -0.55 8.34 8.65 2b9uB1 PHE 175 HA 0.01 0.06 0.67 -0.75 4.62 4.61 2b9uB1 PHE 175 HB2 -0.11 0.11 -0.06 -0.04 3.15 3.05 2b9uB1 PHE 175 HB3 -0.06 0.05 0.02 -0.04 3.06 3.04 2b9uB1 PHE 175 HD2 -0.12 0.04 -0.05 -0.04 7.28 7.11 2b9uB1 PHE 175 HE2 0.12 0.03 -0.08 -0.04 7.38 7.41 2b9uB1 PHE 175 HZ 0.08 0.14 0.16 -0.04 7.32 7.66 2b9uB1 ASP 176 H 0.09 0.10 0.09 -0.55 8.40 8.13 2b9uB1 ASP 176 HA -0.01 0.19 0.30 -0.75 4.63 4.35 2b9uB1 ASP 176 HB2 0.05 0.00 0.09 -0.04 2.71 2.81 2b9uB1 ASP 176 HB3 0.01 0.04 0.07 -0.04 2.70 2.78