============================================================================= 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 12 0.900 47.372 0.455 107.790 -99.200 -91.000 PHE 23 1.000 40.482 17.279 115.904 -99.200 -91.000 PHE 34 1.000 41.713 11.993 105.987 -99.200 -91.000 TYR 42 0.840 41.636 10.985 95.225 -99.200 -91.000 TYR 43 0.840 43.596 10.850 100.581 -99.200 -91.000 PHE 48 1.000 53.578 10.634 103.688 -99.200 -91.000 HIS 49 0.900 52.804 16.575 97.336 -99.200 -91.000 PHE 55 1.000 55.776 24.551 106.667 -99.200 -91.000 TRP 73 1.040 30.827 16.137 98.287 -99.200 -91.000 TRP6 73 1.020 32.203 16.786 100.098 -99.200 -91.000 PHE 77 1.000 36.238 20.217 101.030 -99.200 -91.000 TYR 81 0.840 39.574 28.977 108.020 -99.200 -91.000 TYR 84 0.840 37.071 27.122 121.474 -99.200 -91.000 HIS 87 0.900 47.319 25.091 111.295 -99.200 -91.000 PHE 107 1.000 46.224 13.927 104.056 -99.200 -91.000 PHE 108 1.000 49.267 21.716 106.370 -99.200 -91.000 TYR 111 0.840 57.736 16.624 109.818 -99.200 -91.000 HIS 116 0.900 53.543 29.895 109.293 -99.200 -91.000 TYR 121 0.840 47.124 27.416 104.539 -99.200 -91.000 PHE 124 1.000 41.772 16.833 107.648 -99.200 -91.000 TYR 147 0.840 62.289 22.143 101.022 -99.200 -91.000 HIS 154 0.900 55.335 4.564 97.357 -99.200 -91.000 HIS 161 0.900 41.355 2.245 113.169 -99.200 -91.000 PHE 165 1.000 34.682 5.429 124.422 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojuB1 SER 1 HA -0.00 -0.11 0.23 -0.75 4.49 3.85 2ojuB1 SER 1 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 2ojuB1 SER 1 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2ojuB1 ARG 2 H 0.00 0.04 0.08 -0.55 8.46 8.03 2ojuB1 ARG 2 HA -0.01 0.24 0.88 -0.75 4.34 4.70 2ojuB1 ARG 2 HB2 0.03 0.01 0.13 -0.04 1.90 2.02 2ojuB1 ARG 2 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 2ojuB1 ARG 2 HG2 0.02 -0.05 -0.20 -0.04 1.67 1.40 2ojuB1 ARG 2 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 2ojuB1 ARG 2 HD2 0.01 0.06 0.02 -0.04 3.22 3.27 2ojuB1 ARG 2 HD3 0.01 -0.07 0.11 -0.04 3.22 3.23 2ojuB1 VAL 3 H 0.01 0.23 0.16 -0.55 8.24 8.09 2ojuB1 VAL 3 HA 0.02 0.21 0.93 -0.75 4.13 4.52 2ojuB1 VAL 3 HB -0.03 -0.02 -0.07 -0.04 2.12 1.96 2ojuB1 VAL 3 HG13 -0.13 0.03 -0.13 -0.04 0.97 0.70 2ojuB1 VAL 3 HG23 -0.27 -0.01 0.01 -0.04 0.95 0.63 2ojuB1 ASP 4 H 0.09 0.27 0.09 -0.55 8.40 8.31 2ojuB1 ASP 4 HA 0.13 0.10 0.89 -0.75 4.63 5.00 2ojuB1 ASP 4 HB2 0.06 0.09 -0.04 -0.04 2.71 2.78 2ojuB1 ASP 4 HB3 0.06 0.05 0.15 -0.04 2.70 2.92 2ojuB1 GLY 5 H 0.13 0.10 0.09 -0.55 8.43 8.20 2ojuB1 GLY 5 HA2 0.16 0.14 0.56 -0.51 4.01 4.35 2ojuB1 GLY 5 HA3 -0.06 0.03 0.33 -0.51 4.01 3.80 2ojuB1 GLY 6 H 0.05 -0.10 -0.41 -0.55 8.43 7.43 2ojuB1 GLY 6 HA2 0.04 -0.01 0.27 -0.51 4.01 3.80 2ojuB1 GLY 6 HA3 0.05 0.12 0.43 -0.51 4.01 4.11 2ojuB1 MET 7 H 0.04 0.09 0.22 -0.55 8.47 8.27 2ojuB1 MET 7 HA 0.03 0.33 0.95 -0.75 4.52 5.07 2ojuB1 MET 7 HB2 0.04 -0.07 0.14 -0.04 2.15 2.21 2ojuB1 MET 7 HB3 0.03 0.06 0.08 -0.04 2.03 2.16 2ojuB1 MET 7 HG2 0.01 0.05 0.01 -0.04 2.63 2.67 2ojuB1 MET 7 HG3 0.02 -0.02 -0.07 -0.04 2.56 2.45 2ojuB1 MET 7 HE3 0.03 -0.05 -0.07 -0.04 2.10 1.96 2ojuB1 SER 8 H 0.07 0.53 0.37 -0.55 8.46 8.89 2ojuB1 SER 8 HA 0.04 0.09 0.84 -0.75 4.49 4.70 2ojuB1 SER 8 HB2 0.01 0.10 0.03 -0.04 3.95 4.05 2ojuB1 SER 8 HB3 -0.01 0.01 -0.15 -0.04 3.93 3.74 2ojuB1 VAL 9 H 0.09 0.57 0.40 -0.55 8.24 8.75 2ojuB1 VAL 9 HA 0.03 0.26 1.14 -0.75 4.13 4.80 2ojuB1 VAL 9 HB -0.04 0.06 -0.00 -0.04 2.12 2.10 2ojuB1 VAL 9 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2ojuB1 VAL 9 HG23 0.16 -0.01 -0.16 -0.04 0.95 0.90 2ojuB1 THR 10 H -0.08 0.67 0.33 -0.55 8.28 8.65 2ojuB1 THR 10 HA 0.01 0.24 1.14 -0.75 4.39 5.03 2ojuB1 THR 10 HB -0.01 -0.03 0.16 -0.04 4.32 4.39 2ojuB1 THR 10 HG23 -0.21 -0.02 -0.28 -0.04 1.22 0.68 2ojuB1 LEU 11 H -0.03 0.78 0.34 -0.55 8.37 8.91 2ojuB1 LEU 11 HA -0.06 0.11 0.73 -0.75 4.35 4.38 2ojuB1 LEU 11 HB2 0.09 -0.04 0.19 -0.04 1.64 1.83 2ojuB1 LEU 11 HB3 0.11 0.03 -0.05 -0.04 1.64 1.70 2ojuB1 LEU 11 HG 0.10 0.01 -0.06 -0.04 1.64 1.66 2ojuB1 LEU 11 HD13 0.26 0.00 -0.12 -0.04 0.93 1.03 2ojuB1 LEU 11 HD23 0.11 0.01 -0.15 -0.04 0.89 0.82 2ojuB1 HIS 12 H -0.01 0.57 0.32 -0.55 8.41 8.74 2ojuB1 HIS 12 HA 0.07 0.09 0.82 -0.75 4.63 4.86 2ojuB1 HIS 12 HB2 0.04 -0.06 0.30 -0.04 3.26 3.51 2ojuB1 HIS 12 HB3 0.04 0.01 0.05 -0.04 3.20 3.27 2ojuB1 HIS 12 HD2 0.01 -0.04 -0.37 -0.04 6.97 6.53 2ojuB1 HIS 12 HE1 0.05 -0.02 -0.08 -0.04 7.75 7.66 2ojuB1 THR 13 H 0.15 0.63 0.26 -0.55 8.28 8.77 2ojuB1 THR 13 HA 0.18 0.23 1.13 -0.75 4.39 5.18 2ojuB1 THR 13 HB 0.29 0.05 0.12 -0.04 4.32 4.75 2ojuB1 THR 13 HG23 0.27 0.01 -0.17 -0.04 1.22 1.29 2ojuB1 ASP 14 H 0.19 0.49 0.27 -0.55 8.40 8.80 2ojuB1 ASP 14 HA 0.10 0.07 0.41 -0.75 4.63 4.45 2ojuB1 ASP 14 HB2 0.17 -0.04 0.19 -0.04 2.71 2.99 2ojuB1 ASP 14 HB3 0.12 0.08 0.13 -0.04 2.70 2.98 2ojuB1 VAL 15 H 0.11 0.03 -0.49 -0.55 8.24 7.33 2ojuB1 VAL 15 HA 0.05 0.26 0.96 -0.75 4.13 4.64 2ojuB1 VAL 15 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 2ojuB1 VAL 15 HG13 0.04 0.01 -0.18 -0.04 0.97 0.79 2ojuB1 VAL 15 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 2ojuB1 GLY 16 H 0.09 0.48 -0.12 -0.55 8.43 8.33 2ojuB1 GLY 16 HA2 0.07 0.01 0.29 -0.51 4.01 3.87 2ojuB1 GLY 16 HA3 0.05 0.20 0.95 -0.51 4.01 4.70 2ojuB1 ASP 17 H 0.07 0.10 0.20 -0.55 8.40 8.22 2ojuB1 ASP 17 HA 0.08 0.38 1.07 -0.75 4.63 5.41 2ojuB1 ASP 17 HB2 0.07 -0.06 0.09 -0.04 2.71 2.77 2ojuB1 ASP 17 HB3 0.06 -0.00 -0.05 -0.04 2.70 2.66 2ojuB1 ILE 18 H 0.01 0.52 0.29 -0.55 8.25 8.52 2ojuB1 ILE 18 HA 0.02 0.19 0.97 -0.75 4.18 4.61 2ojuB1 ILE 18 HB 0.07 -0.08 0.13 -0.04 1.89 1.97 2ojuB1 ILE 18 HG12 0.03 0.09 -0.21 -0.04 1.49 1.36 2ojuB1 ILE 18 HG13 0.07 -0.02 -0.54 -0.04 1.21 0.67 2ojuB1 ILE 18 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 2ojuB1 ILE 18 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 2ojuB1 LYS 19 H -0.00 0.81 0.33 -0.55 8.42 9.01 2ojuB1 LYS 19 HA 0.02 0.24 1.13 -0.75 4.32 4.96 2ojuB1 LYS 19 HB2 -0.01 -0.03 0.02 -0.04 1.87 1.80 2ojuB1 LYS 19 HB3 -0.03 -0.16 0.18 -0.04 1.79 1.74 2ojuB1 LYS 19 HG2 -0.04 -0.00 -0.18 -0.04 1.46 1.20 2ojuB1 LYS 19 HG3 0.00 0.06 -0.11 -0.04 1.46 1.37 2ojuB1 LYS 19 HD2 -0.14 -0.02 -0.09 -0.04 1.69 1.41 2ojuB1 LYS 19 HD3 -0.11 -0.03 -0.10 -0.04 1.68 1.40 2ojuB1 LYS 19 HE2 -0.21 0.01 -0.14 -0.04 2.99 2.61 2ojuB1 LYS 19 HE3 -0.71 0.01 -0.16 -0.04 2.99 2.09 2ojuB1 ILE 20 H 0.02 0.86 0.44 -0.55 8.25 9.01 2ojuB1 ILE 20 HA -0.10 0.20 1.14 -0.75 4.18 4.66 2ojuB1 ILE 20 HB 0.00 -0.03 0.08 -0.04 1.89 1.91 2ojuB1 ILE 20 HG12 -0.10 0.02 -0.26 -0.04 1.49 1.10 2ojuB1 ILE 20 HG13 -0.01 -0.04 -0.42 -0.04 1.21 0.70 2ojuB1 ILE 20 HG23 -0.31 -0.00 -0.25 -0.04 0.93 0.32 2ojuB1 ILE 20 HD13 -0.03 -0.00 -0.17 -0.04 0.88 0.63 2ojuB1 GLU 21 H -0.17 0.55 0.39 -0.55 8.60 8.83 2ojuB1 GLU 21 HA -0.08 0.13 0.79 -0.75 4.29 4.38 2ojuB1 GLU 21 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.10 2ojuB1 GLU 21 HB3 -0.18 -0.04 0.16 -0.04 1.99 1.89 2ojuB1 GLU 21 HG2 -0.05 -0.00 -0.15 -0.04 2.34 2.10 2ojuB1 GLU 21 HG3 -0.00 0.09 0.02 -0.04 2.34 2.40 2ojuB1 VAL 22 H -0.07 0.53 0.36 -0.55 8.24 8.50 2ojuB1 VAL 22 HA -0.34 0.27 1.14 -0.75 4.13 4.44 2ojuB1 VAL 22 HB 0.05 0.04 0.14 -0.04 2.12 2.31 2ojuB1 VAL 22 HG13 0.14 -0.00 -0.16 -0.04 0.97 0.91 2ojuB1 VAL 22 HG23 0.11 0.01 -0.18 -0.04 0.95 0.85 2ojuB1 PHE 23 H -0.47 0.56 0.16 -0.55 8.34 8.04 2ojuB1 PHE 23 HA 0.03 0.05 0.44 -0.75 4.62 4.38 2ojuB1 PHE 23 HB2 0.04 0.05 0.19 -0.04 3.15 3.39 2ojuB1 PHE 23 HB3 0.03 -0.11 0.11 -0.04 3.06 3.04 2ojuB1 PHE 23 HD2 -0.03 0.00 -0.21 -0.04 7.28 7.01 2ojuB1 PHE 23 HE2 -0.07 0.04 -0.15 -0.04 7.38 7.16 2ojuB1 PHE 23 HZ -0.07 0.02 -0.17 -0.04 7.32 7.06 2ojuB1 CYS 24 H 0.13 0.53 0.36 -0.55 8.50 8.97 2ojuB1 CYS 24 HA 0.11 0.13 0.22 -0.75 4.58 4.28 2ojuB1 CYS 24 HB2 0.08 -0.02 0.11 -0.04 2.97 3.10 2ojuB1 CYS 24 HB3 0.07 0.01 0.06 -0.04 2.97 3.06 2ojuB1 GLU 25 H 0.12 0.03 -0.28 -0.55 8.60 7.92 2ojuB1 GLU 25 HA 0.06 0.15 0.53 -0.75 4.29 4.27 2ojuB1 GLU 25 HB2 0.06 -0.06 0.05 -0.04 2.09 2.10 2ojuB1 GLU 25 HB3 0.04 0.05 -0.00 -0.04 1.99 2.04 2ojuB1 GLU 25 HG2 0.07 -0.06 0.01 -0.04 2.34 2.32 2ojuB1 GLU 25 HG3 0.05 0.05 -0.00 -0.04 2.34 2.40 2ojuB1 ARG 26 H 0.11 0.01 -0.19 -0.55 8.46 7.83 2ojuB1 ARG 26 HA 0.06 0.14 0.57 -0.75 4.34 4.36 2ojuB1 ARG 26 HB2 0.09 0.05 0.05 -0.04 1.90 2.05 2ojuB1 ARG 26 HB3 0.06 -0.01 -0.01 -0.04 1.80 1.79 2ojuB1 ARG 26 HG2 0.02 0.00 -0.10 -0.04 1.67 1.55 2ojuB1 ARG 26 HG3 0.00 -0.06 0.01 -0.04 1.67 1.58 2ojuB1 ARG 26 HD2 -0.19 0.02 -0.06 -0.04 3.22 2.95 2ojuB1 ARG 26 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2ojuB1 THR 27 H 0.15 0.51 0.01 -0.55 8.28 8.40 2ojuB1 THR 27 HA 0.08 0.20 0.87 -0.75 4.39 4.79 2ojuB1 THR 27 HB 0.13 -0.13 0.10 -0.04 4.32 4.38 2ojuB1 THR 27 HG23 0.15 0.08 -0.03 -0.04 1.22 1.38 2ojuB1 PRO 28 HA 0.07 0.11 0.46 -0.51 4.44 4.57 2ojuB1 PRO 28 HB2 0.03 -0.01 0.00 -0.04 2.28 2.26 2ojuB1 PRO 28 HB3 0.04 0.20 0.08 -0.04 2.02 2.30 2ojuB1 PRO 28 HG2 0.02 -0.16 0.11 -0.04 2.03 1.96 2ojuB1 PRO 28 HG3 0.03 0.12 0.04 -0.04 2.03 2.17 2ojuB1 PRO 28 HD2 0.05 0.19 0.09 -0.04 3.68 3.97 2ojuB1 PRO 28 HD3 0.06 0.30 -0.53 -0.04 3.65 3.44 2ojuB1 LYS 29 H 0.03 0.22 -0.02 -0.55 8.42 8.09 2ojuB1 LYS 29 HA 0.07 0.09 0.44 -0.75 4.32 4.16 2ojuB1 LYS 29 HB2 0.03 0.02 0.03 -0.04 1.87 1.92 2ojuB1 LYS 29 HB3 -0.20 0.03 -0.04 -0.04 1.79 1.54 2ojuB1 LYS 29 HG2 -0.15 0.01 0.02 -0.04 1.46 1.30 2ojuB1 LYS 29 HG3 -0.07 0.03 0.04 -0.04 1.46 1.42 2ojuB1 LYS 29 HD2 -0.24 0.04 0.01 -0.04 1.69 1.46 2ojuB1 LYS 29 HD3 -0.14 0.01 -0.00 -0.04 1.68 1.50 2ojuB1 LYS 29 HE2 -0.93 -0.03 -0.01 -0.04 2.99 1.98 2ojuB1 LYS 29 HE3 -0.94 -0.00 0.01 -0.04 2.99 2.01 2ojuB1 THR 30 H 0.11 0.12 -0.31 -0.55 8.28 7.64 2ojuB1 THR 30 HA 0.18 0.08 0.33 -0.75 4.39 4.22 2ojuB1 THR 30 HB 0.06 0.12 -0.02 -0.04 4.32 4.45 2ojuB1 THR 30 HG23 -0.36 0.01 -0.11 -0.04 1.22 0.72 2ojuB1 CYS 31 H 0.06 0.37 -0.37 -0.55 8.50 8.01 2ojuB1 CYS 31 HA 0.07 0.01 0.35 -0.75 4.58 4.25 2ojuB1 CYS 31 HB2 0.10 -0.05 -0.14 -0.04 2.97 2.84 2ojuB1 CYS 31 HB3 0.08 0.19 0.21 -0.04 2.97 3.41 2ojuB1 GLU 32 H 0.06 0.65 0.03 -0.55 8.60 8.79 2ojuB1 GLU 32 HA -0.01 0.01 0.41 -0.75 4.29 3.95 2ojuB1 GLU 32 HB2 0.19 0.04 0.15 -0.04 2.09 2.43 2ojuB1 GLU 32 HB3 0.06 -0.03 0.04 -0.04 1.99 2.02 2ojuB1 GLU 32 HG2 0.07 0.26 0.09 -0.04 2.34 2.72 2ojuB1 GLU 32 HG3 0.09 -0.02 0.00 -0.04 2.34 2.37 2ojuB1 ASN 33 H -0.05 0.59 -0.19 -0.55 8.53 8.33 2ojuB1 ASN 33 HA -0.70 -0.06 0.42 -0.75 4.76 3.66 2ojuB1 ASN 33 HB2 -0.58 -0.01 0.13 -0.04 2.88 2.38 2ojuB1 ASN 33 HB3 -0.18 0.14 0.14 -0.04 2.79 2.86 2ojuB1 ASN 33 HD21 0.16 0.30 0.05 -0.04 7.03 7.50 2ojuB1 ASN 33 HD22 0.14 0.01 -0.10 -0.04 7.74 7.76 2ojuB1 PHE 34 H -0.01 0.55 -0.19 -0.55 8.34 8.14 2ojuB1 PHE 34 HA -0.07 0.04 0.41 -0.75 4.62 4.24 2ojuB1 PHE 34 HB2 -0.44 0.08 0.07 -0.04 3.15 2.82 2ojuB1 PHE 34 HB3 -0.14 0.06 0.10 -0.04 3.06 3.05 2ojuB1 PHE 34 HD2 -0.07 0.03 -0.11 -0.04 7.28 7.09 2ojuB1 PHE 34 HE2 -0.60 -0.01 -0.14 -0.04 7.38 6.59 2ojuB1 PHE 34 HZ -0.30 -0.02 -0.15 -0.04 7.32 6.81 2ojuB1 LEU 35 H 0.01 0.63 -0.08 -0.55 8.37 8.39 2ojuB1 LEU 35 HA -0.21 0.00 0.40 -0.75 4.35 3.79 2ojuB1 LEU 35 HB2 -0.03 0.19 0.16 -0.04 1.64 1.92 2ojuB1 LEU 35 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.46 2ojuB1 LEU 35 HG -0.02 -0.02 -0.02 -0.04 1.64 1.53 2ojuB1 LEU 35 HD13 0.06 -0.01 -0.10 -0.04 0.93 0.84 2ojuB1 LEU 35 HD23 0.04 0.01 -0.06 -0.04 0.89 0.83 2ojuB1 ALA 36 H -0.20 0.64 -0.15 -0.55 8.40 8.14 2ojuB1 ALA 36 HA -0.18 0.03 0.43 -0.75 4.34 3.86 2ojuB1 ALA 36 HB3 -0.33 0.01 0.11 -0.04 1.41 1.16 2ojuB1 LEU 37 H -0.31 0.61 -0.02 -0.55 8.37 8.10 2ojuB1 LEU 37 HA -0.36 0.02 0.43 -0.75 4.35 3.68 2ojuB1 LEU 37 HB2 -0.36 0.12 0.14 -0.04 1.64 1.50 2ojuB1 LEU 37 HB3 -0.79 -0.08 0.02 -0.04 1.64 0.75 2ojuB1 LEU 37 HG -0.39 0.22 0.19 -0.04 1.64 1.63 2ojuB1 LEU 37 HD13 -0.26 0.01 0.05 -0.04 0.93 0.69 2ojuB1 LEU 37 HD23 -0.77 -0.05 -0.02 -0.04 0.89 0.01 2ojuB1 CYS 38 H -0.29 0.55 -0.28 -0.55 8.50 7.93 2ojuB1 CYS 38 HA -0.05 -0.08 0.34 -0.75 4.58 4.04 2ojuB1 CYS 38 HB2 -0.30 0.17 0.17 -0.04 2.97 2.96 2ojuB1 CYS 38 HB3 -0.18 -0.05 -0.11 -0.04 2.97 2.59 2ojuB1 ALA 39 H -0.16 0.47 -0.22 -0.55 8.40 7.95 2ojuB1 ALA 39 HA -0.08 0.05 0.55 -0.75 4.34 4.12 2ojuB1 ALA 39 HB3 -0.10 0.00 0.12 -0.04 1.41 1.40 2ojuB1 SER 40 H -0.13 0.40 -0.18 -0.55 8.46 8.00 2ojuB1 SER 40 HA -0.07 0.12 0.62 -0.75 4.49 4.40 2ojuB1 SER 40 HB2 -0.11 -0.02 0.15 -0.04 3.95 3.93 2ojuB1 SER 40 HB3 -0.06 -0.02 0.18 -0.04 3.93 3.99 2ojuB1 ASN 41 H -0.06 0.29 -0.58 -0.55 8.53 7.64 2ojuB1 ASN 41 HA -0.01 0.02 0.32 -0.75 4.76 4.33 2ojuB1 ASN 41 HB2 -0.03 0.28 0.21 -0.04 2.88 3.30 2ojuB1 ASN 41 HB3 -0.02 -0.04 0.22 -0.04 2.79 2.90 2ojuB1 ASN 41 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 2ojuB1 ASN 41 HD22 -0.03 0.05 -0.10 -0.04 7.74 7.63 2ojuB1 TYR 42 H -0.01 0.18 -0.46 -0.55 8.29 7.45 2ojuB1 TYR 42 HA -0.14 0.07 0.30 -0.75 4.56 4.04 2ojuB1 TYR 42 HB2 -0.27 0.01 0.10 -0.04 3.06 2.86 2ojuB1 TYR 42 HB3 -0.60 -0.04 0.00 -0.04 2.98 2.31 2ojuB1 TYR 42 HD2 -0.46 0.02 -0.12 -0.04 7.15 6.55 2ojuB1 TYR 42 HE2 -0.03 0.03 -0.01 -0.04 6.85 6.79 2ojuB1 TYR 43 H -0.03 0.11 -0.34 -0.55 8.29 7.48 2ojuB1 TYR 43 HA -0.00 0.11 0.51 -0.75 4.56 4.43 2ojuB1 TYR 43 HB2 0.05 0.01 -0.12 -0.04 3.06 2.95 2ojuB1 TYR 43 HB3 0.08 -0.06 0.01 -0.04 2.98 2.97 2ojuB1 TYR 43 HD2 0.06 -0.02 -0.15 -0.04 7.15 7.00 2ojuB1 TYR 43 HE2 0.05 0.10 -0.03 -0.04 6.85 6.94 2ojuB1 ASN 44 H 0.03 0.48 -0.37 -0.55 8.53 8.13 2ojuB1 ASN 44 HA 0.06 0.09 0.41 -0.75 4.76 4.56 2ojuB1 ASN 44 HB2 -0.01 0.21 0.26 -0.04 2.88 3.31 2ojuB1 ASN 44 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 2ojuB1 ASN 44 HD21 0.02 -0.16 0.17 -0.04 7.03 7.03 2ojuB1 ASN 44 HD22 0.01 0.08 0.17 -0.04 7.74 7.95 2ojuB1 GLY 45 H 0.04 0.72 0.43 -0.55 8.43 9.08 2ojuB1 GLY 45 HA2 0.02 -0.09 0.34 -0.51 4.01 3.77 2ojuB1 GLY 45 HA3 0.01 0.13 0.71 -0.51 4.01 4.35 2ojuB1 CYS 46 H 0.03 0.55 -0.21 -0.55 8.50 8.33 2ojuB1 CYS 46 HA -0.02 0.12 0.44 -0.75 4.58 4.37 2ojuB1 CYS 46 HB2 0.03 0.28 0.16 -0.04 2.97 3.39 2ojuB1 CYS 46 HB3 -0.13 -0.12 -0.07 -0.04 2.97 2.61 2ojuB1 ILE 47 H -0.07 0.19 0.25 -0.55 8.25 8.06 2ojuB1 ILE 47 HA -0.19 0.29 1.01 -0.75 4.18 4.54 2ojuB1 ILE 47 HB -0.09 0.02 -0.00 -0.04 1.89 1.78 2ojuB1 ILE 47 HG12 -0.05 0.05 -0.00 -0.04 1.49 1.45 2ojuB1 ILE 47 HG13 -0.05 -0.06 0.17 -0.04 1.21 1.23 2ojuB1 ILE 47 HG23 -0.46 0.02 -0.25 -0.04 0.93 0.20 2ojuB1 ILE 47 HD13 0.04 -0.01 -0.17 -0.04 0.88 0.69 2ojuB1 PHE 48 H 0.16 0.40 0.21 -0.55 8.34 8.56 2ojuB1 PHE 48 HA -0.03 0.10 0.80 -0.75 4.62 4.74 2ojuB1 PHE 48 HB2 -0.03 0.03 0.23 -0.04 3.15 3.34 2ojuB1 PHE 48 HB3 -0.07 0.01 0.03 -0.04 3.06 2.99 2ojuB1 PHE 48 HD2 -0.07 0.08 -0.16 -0.04 7.28 7.10 2ojuB1 PHE 48 HE2 -0.01 -0.02 -0.22 -0.04 7.38 7.09 2ojuB1 PHE 48 HZ 0.03 -0.04 -0.18 -0.04 7.32 7.09 2ojuB1 HIS 49 H 0.31 0.18 0.16 -0.55 8.41 8.51 2ojuB1 HIS 49 HA 0.03 0.11 0.46 -0.75 4.63 4.47 2ojuB1 HIS 49 HB2 0.01 0.12 0.11 -0.04 3.26 3.46 2ojuB1 HIS 49 HB3 -0.01 -0.02 0.03 -0.04 3.20 3.16 2ojuB1 HIS 49 HD2 0.02 0.09 -0.11 -0.04 6.97 6.92 2ojuB1 HIS 49 HE1 -0.04 0.03 -0.24 -0.04 7.75 7.45 2ojuB1 ARG 50 H -0.18 0.20 -0.36 -0.55 8.46 7.56 2ojuB1 ARG 50 HA 0.02 0.19 0.51 -0.75 4.34 4.31 2ojuB1 ARG 50 HB2 -0.17 0.12 -0.25 -0.04 1.90 1.56 2ojuB1 ARG 50 HB3 -0.33 -0.15 0.05 -0.04 1.80 1.33 2ojuB1 ARG 50 HG2 -0.09 -0.10 -0.15 -0.04 1.67 1.29 2ojuB1 ARG 50 HG3 0.08 0.10 -0.04 -0.04 1.67 1.77 2ojuB1 ARG 50 HD2 0.06 0.09 -0.02 -0.04 3.22 3.31 2ojuB1 ARG 50 HD3 -0.04 -0.07 -0.06 -0.04 3.22 3.01 2ojuB1 ASN 51 H 0.09 0.66 0.17 -0.55 8.53 8.90 2ojuB1 ASN 51 HA -0.01 0.11 1.17 -0.75 4.76 5.28 2ojuB1 ASN 51 HB2 0.03 -0.03 0.00 -0.04 2.88 2.85 2ojuB1 ASN 51 HB3 0.07 0.08 0.23 -0.04 2.79 3.13 2ojuB1 ASN 51 HD21 0.03 0.18 0.10 -0.04 7.03 7.30 2ojuB1 ASN 51 HD22 0.04 -0.00 0.07 -0.04 7.74 7.81 2ojuB1 ILE 52 H -0.02 0.59 0.21 -0.55 8.25 8.48 2ojuB1 ILE 52 HA -0.07 0.18 0.95 -0.75 4.18 4.49 2ojuB1 ILE 52 HB 0.08 -0.15 0.24 -0.04 1.89 2.02 2ojuB1 ILE 52 HG12 -1.34 0.03 -0.15 -0.04 1.49 -0.01 2ojuB1 ILE 52 HG13 -0.26 -0.02 -0.22 -0.04 1.21 0.67 2ojuB1 ILE 52 HG23 -0.11 0.03 -0.11 -0.04 0.93 0.70 2ojuB1 ILE 52 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.65 2ojuB1 LYS 53 H 0.05 0.26 0.15 -0.55 8.42 8.32 2ojuB1 LYS 53 HA -0.19 0.00 0.34 -0.75 4.32 3.72 2ojuB1 LYS 53 HB2 -0.03 0.18 0.17 -0.04 1.87 2.15 2ojuB1 LYS 53 HB3 0.00 -0.03 0.10 -0.04 1.79 1.82 2ojuB1 LYS 53 HG2 -0.07 -0.03 -0.14 -0.04 1.46 1.18 2ojuB1 LYS 53 HG3 -0.18 -0.04 0.00 -0.04 1.46 1.20 2ojuB1 LYS 53 HD2 -0.05 0.15 -0.00 -0.04 1.69 1.74 2ojuB1 LYS 53 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.57 2ojuB1 LYS 53 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 2ojuB1 LYS 53 HE3 -0.09 -0.02 -0.07 -0.04 2.99 2.77 2ojuB1 GLY 54 H -0.17 0.12 0.10 -0.55 8.43 7.93 2ojuB1 GLY 54 HA2 0.05 0.01 0.32 -0.51 4.01 3.87 2ojuB1 GLY 54 HA3 0.05 0.10 0.44 -0.51 4.01 4.09 2ojuB1 PHE 55 H 0.29 0.61 -0.62 -0.55 8.34 8.07 2ojuB1 PHE 55 HA 0.05 0.16 0.87 -0.75 4.62 4.95 2ojuB1 PHE 55 HB2 -0.04 0.01 -0.06 -0.04 3.15 3.02 2ojuB1 PHE 55 HB3 -0.06 0.06 0.18 -0.04 3.06 3.20 2ojuB1 PHE 55 HD2 -0.09 0.02 -0.02 -0.04 7.28 7.15 2ojuB1 PHE 55 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.08 2ojuB1 PHE 55 HZ -0.27 -0.01 -0.11 -0.04 7.32 6.89 2ojuB1 MET 56 H -0.16 0.35 0.25 -0.55 8.47 8.36 2ojuB1 MET 56 HA -0.55 0.07 0.60 -0.75 4.52 3.89 2ojuB1 MET 56 HB2 -0.26 0.03 -0.14 -0.04 2.15 1.74 2ojuB1 MET 56 HB3 -0.57 0.05 -0.22 -0.04 2.03 1.24 2ojuB1 MET 56 HG2 -1.54 -0.01 -0.22 -0.04 2.63 0.82 2ojuB1 MET 56 HG3 -2.09 -0.06 -0.14 -0.04 2.56 0.23 2ojuB1 MET 56 HE3 -0.31 0.03 -0.10 -0.04 2.10 1.67 2ojuB1 VAL 57 H -0.48 0.56 0.30 -0.55 8.24 8.08 2ojuB1 VAL 57 HA -0.16 0.26 1.08 -0.75 4.13 4.55 2ojuB1 VAL 57 HB -0.28 0.00 -0.04 -0.04 2.12 1.76 2ojuB1 VAL 57 HG13 -0.31 0.02 0.04 -0.04 0.97 0.68 2ojuB1 VAL 57 HG23 -0.16 0.02 -0.08 -0.04 0.95 0.69 2ojuB1 GLN 58 H -0.14 0.71 0.31 -0.55 8.47 8.81 2ojuB1 GLN 58 HA -0.05 0.17 1.10 -0.75 4.36 4.83 2ojuB1 GLN 58 HB2 -0.19 -0.05 -0.09 -0.04 2.15 1.77 2ojuB1 GLN 58 HB3 -0.32 0.06 0.11 -0.04 2.02 1.82 2ojuB1 GLN 58 HG2 -0.11 -0.01 -0.22 -0.04 2.40 2.02 2ojuB1 GLN 58 HG3 0.02 0.03 -0.03 -0.04 2.39 2.36 2ojuB1 GLN 58 HE21 0.09 0.03 -0.06 -0.04 6.97 6.98 2ojuB1 GLN 58 HE22 0.14 -0.04 -0.09 -0.04 7.69 7.66 2ojuB1 THR 59 H -0.23 0.69 0.38 -0.55 8.28 8.57 2ojuB1 THR 59 HA 0.08 0.09 0.73 -0.75 4.39 4.55 2ojuB1 THR 59 HB -0.35 0.04 -0.26 -0.04 4.32 3.70 2ojuB1 THR 59 HG23 -0.85 0.02 -0.18 -0.04 1.22 0.16 2ojuB1 GLY 60 H -0.23 0.21 0.09 -0.55 8.43 7.95 2ojuB1 GLY 60 HA2 0.11 0.06 0.23 -0.51 4.01 3.90 2ojuB1 GLY 60 HA3 0.01 0.16 0.58 -0.51 4.01 4.25 2ojuB1 ASP 61 H -0.03 0.15 -0.13 -0.55 8.40 7.84 2ojuB1 ASP 61 HA 0.05 0.26 0.72 -0.75 4.63 4.91 2ojuB1 ASP 61 HB2 -0.18 0.15 -0.19 -0.04 2.71 2.44 2ojuB1 ASP 61 HB3 -0.34 0.03 -0.02 -0.04 2.70 2.34 2ojuB1 PRO 62 HA -0.12 0.19 0.35 -0.51 4.44 4.35 2ojuB1 PRO 62 HB2 -0.16 -0.09 0.08 -0.04 2.28 2.07 2ojuB1 PRO 62 HB3 -0.29 0.18 0.06 -0.04 2.02 1.92 2ojuB1 PRO 62 HG2 -0.54 0.01 0.06 -0.04 2.03 1.51 2ojuB1 PRO 62 HG3 -0.75 0.22 -0.00 -0.04 2.03 1.46 2ojuB1 PRO 62 HD2 -0.01 -0.08 0.09 -0.04 3.68 3.63 2ojuB1 PRO 62 HD3 0.08 0.34 0.11 -0.04 3.65 4.15 2ojuB1 THR 63 H -0.07 0.04 -0.09 -0.55 8.28 7.61 2ojuB1 THR 63 HA -0.04 0.16 0.32 -0.75 4.39 4.07 2ojuB1 THR 63 HB -0.03 0.10 0.09 -0.04 4.32 4.43 2ojuB1 THR 63 HG23 -0.02 0.02 0.06 -0.04 1.22 1.23 2ojuB1 GLY 64 H -0.10 0.11 -0.79 -0.55 8.43 7.10 2ojuB1 GLY 64 HA2 -0.13 0.04 0.24 -0.51 4.01 3.65 2ojuB1 GLY 64 HA3 -0.05 0.16 0.33 -0.51 4.01 3.93 2ojuB1 THR 65 H -0.08 -0.12 -0.70 -0.55 8.28 6.83 2ojuB1 THR 65 HA -0.02 0.20 0.48 -0.75 4.39 4.29 2ojuB1 THR 65 HB -0.01 0.08 -0.01 -0.04 4.32 4.34 2ojuB1 THR 65 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.17 2ojuB1 GLY 66 H -0.10 -0.24 0.06 -0.55 8.43 7.60 2ojuB1 GLY 66 HA2 -0.29 0.05 0.18 -0.51 4.01 3.44 2ojuB1 GLY 66 HA3 0.05 0.26 0.58 -0.51 4.01 4.38 2ojuB1 ARG 67 H -0.02 -0.08 0.09 -0.55 8.46 7.89 2ojuB1 ARG 67 HA 0.03 0.31 0.91 -0.75 4.34 4.84 2ojuB1 ARG 67 HB2 0.03 0.05 0.17 -0.04 1.90 2.11 2ojuB1 ARG 67 HB3 0.03 0.07 -0.06 -0.04 1.80 1.79 2ojuB1 ARG 67 HG2 0.01 -0.08 -0.04 -0.04 1.67 1.52 2ojuB1 ARG 67 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.51 2ojuB1 ARG 67 HD2 0.02 0.02 -0.01 -0.04 3.22 3.22 2ojuB1 ARG 67 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 2ojuB1 GLY 68 H -0.03 -0.09 -0.07 -0.55 8.43 7.69 2ojuB1 GLY 68 HA2 0.03 0.31 0.88 -0.51 4.01 4.72 2ojuB1 GLY 68 HA3 0.00 -0.12 0.32 -0.51 4.01 3.70 2ojuB1 GLY 69 H 0.08 0.10 0.12 -0.55 8.43 8.19 2ojuB1 GLY 69 HA2 0.28 0.03 0.40 -0.51 4.01 4.22 2ojuB1 GLY 69 HA3 0.19 0.20 0.81 -0.51 4.01 4.70 2ojuB1 ASN 70 H 0.15 0.35 0.15 -0.55 8.53 8.63 2ojuB1 ASN 70 HA 0.10 0.07 0.37 -0.75 4.76 4.54 2ojuB1 ASN 70 HB2 0.08 0.02 -0.40 -0.04 2.88 2.53 2ojuB1 ASN 70 HB3 0.03 0.08 -0.12 -0.04 2.79 2.73 2ojuB1 ASN 70 HD21 0.07 0.09 -0.27 -0.04 7.03 6.89 2ojuB1 ASN 70 HD22 0.06 -0.00 -0.09 -0.04 7.74 7.67 2ojuB1 SER 71 H 0.11 0.13 -0.02 -0.55 8.46 8.14 2ojuB1 SER 71 HA -0.09 0.29 0.61 -0.75 4.49 4.56 2ojuB1 SER 71 HB2 0.06 -0.08 0.14 -0.04 3.95 4.03 2ojuB1 SER 71 HB3 0.53 0.17 0.09 -0.04 3.93 4.68 2ojuB1 ILE 72 H -0.57 0.21 0.18 -0.55 8.25 7.51 2ojuB1 ILE 72 HA -0.41 0.12 0.35 -0.75 4.18 3.48 2ojuB1 ILE 72 HB -0.69 0.03 0.16 -0.04 1.89 1.35 2ojuB1 ILE 72 HG12 -0.45 -0.01 -0.03 -0.04 1.49 0.96 2ojuB1 ILE 72 HG13 -0.39 0.04 0.02 -0.04 1.21 0.84 2ojuB1 ILE 72 HG23 -1.76 -0.01 -0.12 -0.04 0.93 -1.00 2ojuB1 ILE 72 HD13 -0.32 0.00 -0.10 -0.04 0.88 0.42 2ojuB1 TRP 73 H -0.35 0.01 -0.36 -0.55 7.97 6.73 2ojuB1 TRP 73 HA -0.06 0.15 0.48 -0.75 4.62 4.44 2ojuB1 TRP 73 HB2 -0.04 0.04 -0.00 -0.04 3.23 3.19 2ojuB1 TRP 73 HB3 -0.04 0.04 0.09 -0.04 3.23 3.28 2ojuB1 TRP 73 HD1 -0.07 0.05 -0.03 -0.04 7.22 7.13 2ojuB1 TRP 73 HE1 -0.10 0.01 -0.04 -0.04 10.20 10.03 2ojuB1 TRP 73 HE3 -0.27 0.09 0.01 -0.04 7.59 7.37 2ojuB1 TRP 73 HZ2 -0.17 -0.00 -0.03 -0.04 7.44 7.20 2ojuB1 TRP 73 HZ3 -1.55 0.03 -0.01 -0.04 7.13 5.56 2ojuB1 TRP 73 HH2 -0.42 0.15 0.10 -0.04 7.19 6.99 2ojuB1 GLY 74 H 0.01 0.69 -0.52 -0.55 8.43 8.06 2ojuB1 GLY 74 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 2ojuB1 GLY 74 HA3 0.05 0.07 0.37 -0.51 4.01 4.00 2ojuB1 LYS 75 H 0.22 0.12 -0.32 -0.55 8.42 7.88 2ojuB1 LYS 75 HA 0.10 0.09 0.68 -0.75 4.32 4.44 2ojuB1 LYS 75 HB2 0.13 -0.04 -0.09 -0.04 1.87 1.83 2ojuB1 LYS 75 HB3 0.08 0.03 0.03 -0.04 1.79 1.88 2ojuB1 LYS 75 HG2 0.07 0.06 -0.05 -0.04 1.46 1.50 2ojuB1 LYS 75 HG3 0.10 0.03 -0.74 -0.04 1.46 0.81 2ojuB1 LYS 75 HD2 0.06 -0.03 -0.06 -0.04 1.69 1.62 2ojuB1 LYS 75 HD3 0.04 -0.03 -0.03 -0.04 1.68 1.62 2ojuB1 LYS 75 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 2ojuB1 LYS 75 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 2ojuB1 LYS 76 H 0.10 0.11 0.09 -0.55 8.42 8.17 2ojuB1 LYS 76 HA 0.17 0.24 0.40 -0.75 4.32 4.37 2ojuB1 LYS 76 HB2 0.04 0.05 0.03 -0.04 1.87 1.95 2ojuB1 LYS 76 HB3 -0.01 -0.09 -0.16 -0.04 1.79 1.50 2ojuB1 LYS 76 HG2 0.06 -0.08 0.07 -0.04 1.46 1.47 2ojuB1 LYS 76 HG3 0.04 0.03 0.00 -0.04 1.46 1.49 2ojuB1 LYS 76 HD2 0.03 0.16 -0.43 -0.04 1.69 1.42 2ojuB1 LYS 76 HD3 0.09 -0.12 -0.18 -0.04 1.68 1.43 2ojuB1 LYS 76 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2ojuB1 LYS 76 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 2ojuB1 PHE 77 H -0.14 0.39 0.23 -0.55 8.34 8.27 2ojuB1 PHE 77 HA -0.03 0.24 1.00 -0.75 4.62 5.08 2ojuB1 PHE 77 HB2 -0.11 -0.10 0.11 -0.04 3.15 3.01 2ojuB1 PHE 77 HB3 -0.02 0.06 -0.02 -0.04 3.06 3.03 2ojuB1 PHE 77 HD2 0.12 0.07 -0.05 -0.04 7.28 7.38 2ojuB1 PHE 77 HE2 0.08 0.02 -0.15 -0.04 7.38 7.29 2ojuB1 PHE 77 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 2ojuB1 GLU 78 H 0.10 0.10 0.13 -0.55 8.60 8.39 2ojuB1 GLU 78 HA -0.05 0.01 0.41 -0.75 4.29 3.91 2ojuB1 GLU 78 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 2ojuB1 GLU 78 HB3 -0.02 0.01 0.17 -0.04 1.99 2.11 2ojuB1 GLU 78 HG2 -0.02 0.03 0.07 -0.04 2.34 2.39 2ojuB1 GLU 78 HG3 -0.01 0.05 0.09 -0.04 2.34 2.43 2ojuB1 ASP 79 H -0.10 0.10 0.21 -0.55 8.40 8.05 2ojuB1 ASP 79 HA -0.23 0.12 0.63 -0.75 4.63 4.40 2ojuB1 ASP 79 HB2 -0.29 0.03 0.07 -0.04 2.71 2.48 2ojuB1 ASP 79 HB3 -1.07 -0.01 -0.05 -0.04 2.70 1.53 2ojuB1 GLU 80 H -0.33 0.15 0.03 -0.55 8.60 7.91 2ojuB1 GLU 80 HA -0.10 0.18 0.82 -0.75 4.29 4.44 2ojuB1 GLU 80 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 2ojuB1 GLU 80 HB3 0.02 0.14 0.10 -0.04 1.99 2.21 2ojuB1 GLU 80 HG2 0.00 0.13 -0.04 -0.04 2.34 2.40 2ojuB1 GLU 80 HG3 0.04 0.04 -0.51 -0.04 2.34 1.87 2ojuB1 TYR 81 H -0.04 0.18 0.05 -0.55 8.29 7.93 2ojuB1 TYR 81 HA 0.05 0.15 0.87 -0.75 4.56 4.88 2ojuB1 TYR 81 HB2 0.01 0.03 0.03 -0.04 3.06 3.09 2ojuB1 TYR 81 HB3 0.01 0.00 0.05 -0.04 2.98 3.00 2ojuB1 TYR 81 HD2 0.03 0.03 -0.09 -0.04 7.15 7.09 2ojuB1 TYR 81 HE2 0.01 -0.04 -0.42 -0.04 6.85 6.36 2ojuB1 SER 82 H 0.15 0.32 0.23 -0.55 8.46 8.62 2ojuB1 SER 82 HA 0.04 0.16 0.69 -0.75 4.49 4.63 2ojuB1 SER 82 HB2 0.07 0.20 -0.07 -0.04 3.95 4.11 2ojuB1 SER 82 HB3 0.06 0.01 0.08 -0.04 3.93 4.03 2ojuB1 GLU 83 H -0.14 0.23 0.13 -0.55 8.60 8.26 2ojuB1 GLU 83 HA -0.13 0.11 0.39 -0.75 4.29 3.90 2ojuB1 GLU 83 HB2 -0.33 0.05 0.11 -0.04 2.09 1.88 2ojuB1 GLU 83 HB3 -0.20 0.02 0.12 -0.04 1.99 1.89 2ojuB1 GLU 83 HG2 -0.39 -0.05 0.10 -0.04 2.34 1.95 2ojuB1 GLU 83 HG3 -1.53 0.03 -0.13 -0.04 2.34 0.67 2ojuB1 TYR 84 H -0.10 -0.03 -0.57 -0.55 8.29 7.03 2ojuB1 TYR 84 HA -0.03 0.22 0.77 -0.75 4.56 4.77 2ojuB1 TYR 84 HB2 -0.06 -0.02 -0.04 -0.04 3.06 2.90 2ojuB1 TYR 84 HB3 -0.07 0.03 0.10 -0.04 2.98 2.99 2ojuB1 TYR 84 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2ojuB1 TYR 84 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2ojuB1 LEU 85 H 0.01 0.51 -0.16 -0.55 8.37 8.19 2ojuB1 LEU 85 HA -0.04 0.14 0.91 -0.75 4.35 4.60 2ojuB1 LEU 85 HB2 0.05 -0.03 0.26 -0.04 1.64 1.87 2ojuB1 LEU 85 HB3 0.02 0.01 0.08 -0.04 1.64 1.72 2ojuB1 LEU 85 HG -0.03 -0.12 -0.19 -0.04 1.64 1.25 2ojuB1 LEU 85 HD13 0.08 0.03 -0.02 -0.04 0.93 0.98 2ojuB1 LEU 85 HD23 -0.34 0.04 -0.04 -0.04 0.89 0.52 2ojuB1 LYS 86 H -0.03 0.27 0.12 -0.55 8.42 8.23 2ojuB1 LYS 86 HA 0.00 0.13 0.82 -0.75 4.32 4.53 2ojuB1 LYS 86 HB2 0.03 0.02 -0.11 -0.04 1.87 1.76 2ojuB1 LYS 86 HB3 0.07 -0.01 -0.08 -0.04 1.79 1.73 2ojuB1 LYS 86 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 2ojuB1 LYS 86 HG3 0.01 -0.05 -0.79 -0.04 1.46 0.60 2ojuB1 LYS 86 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 2ojuB1 LYS 86 HD3 0.03 -0.03 -0.07 -0.04 1.68 1.58 2ojuB1 LYS 86 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2ojuB1 LYS 86 HE3 -0.05 0.23 -0.01 -0.04 2.99 3.13 2ojuB1 HIS 87 H 0.29 0.19 0.04 -0.55 8.41 8.38 2ojuB1 HIS 87 HA 0.03 0.10 0.55 -0.75 4.63 4.55 2ojuB1 HIS 87 HB2 0.05 0.10 0.12 -0.04 3.26 3.49 2ojuB1 HIS 87 HB3 0.06 0.06 0.14 -0.04 3.20 3.41 2ojuB1 HIS 87 HD2 0.09 0.01 -0.11 -0.04 6.97 6.91 2ojuB1 HIS 87 HE1 0.20 0.14 -0.13 -0.04 7.75 7.92 2ojuB1 ASN 88 H 0.04 0.47 0.01 -0.55 8.53 8.50 2ojuB1 ASN 88 HA 0.08 0.17 0.99 -0.75 4.76 5.24 2ojuB1 ASN 88 HB2 0.04 0.02 0.07 -0.04 2.88 2.98 2ojuB1 ASN 88 HB3 0.05 -0.02 -0.13 -0.04 2.79 2.66 2ojuB1 ASN 88 HD21 0.02 0.04 -0.02 -0.04 7.03 7.02 2ojuB1 ASN 88 HD22 0.03 0.00 -0.06 -0.04 7.74 7.67 2ojuB1 VAL 89 H 0.04 0.14 0.05 -0.55 8.24 7.92 2ojuB1 VAL 89 HA 0.04 0.19 0.75 -0.75 4.13 4.36 2ojuB1 VAL 89 HB 0.03 0.05 -0.17 -0.04 2.12 1.99 2ojuB1 VAL 89 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2ojuB1 VAL 89 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 2ojuB1 ARG 90 H 0.04 0.17 0.04 -0.55 8.46 8.16 2ojuB1 ARG 90 HA 0.06 0.02 0.17 -0.75 4.34 3.84 2ojuB1 ARG 90 HB2 0.06 0.03 -0.03 -0.04 1.90 1.92 2ojuB1 ARG 90 HB3 0.04 -0.04 0.12 -0.04 1.80 1.88 2ojuB1 ARG 90 HG2 0.07 -0.00 -0.29 -0.04 1.67 1.40 2ojuB1 ARG 90 HG3 0.13 0.07 -0.19 -0.04 1.67 1.64 2ojuB1 ARG 90 HD2 0.05 0.06 0.02 -0.04 3.22 3.31 2ojuB1 ARG 90 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.13 2ojuB1 GLY 91 H -0.01 0.28 0.25 -0.55 8.43 8.41 2ojuB1 GLY 91 HA2 -0.05 0.06 0.32 -0.51 4.01 3.82 2ojuB1 GLY 91 HA3 -0.02 0.20 0.96 -0.51 4.01 4.64 2ojuB1 VAL 92 H -0.04 0.15 0.19 -0.55 8.24 7.99 2ojuB1 VAL 92 HA -0.13 0.17 0.70 -0.75 4.13 4.12 2ojuB1 VAL 92 HB -0.06 -0.05 0.15 -0.04 2.12 2.12 2ojuB1 VAL 92 HG13 -0.30 0.00 -0.16 -0.04 0.97 0.47 2ojuB1 VAL 92 HG23 -0.04 0.04 0.12 -0.04 0.95 1.03 2ojuB1 VAL 93 H -0.37 0.58 0.22 -0.55 8.24 8.12 2ojuB1 VAL 93 HA -0.41 0.38 1.06 -0.75 4.13 4.41 2ojuB1 VAL 93 HB -0.88 -0.18 -0.01 -0.04 2.12 1.01 2ojuB1 VAL 93 HG13 -0.82 0.02 -0.20 -0.04 0.97 -0.08 2ojuB1 VAL 93 HG23 -0.30 0.02 -0.30 -0.04 0.95 0.33 2ojuB1 SER 94 H -0.72 0.67 0.29 -0.55 8.46 8.16 2ojuB1 SER 94 HA -0.17 0.14 1.12 -0.75 4.49 4.83 2ojuB1 SER 94 HB2 -1.21 -0.02 -0.20 -0.04 3.95 2.48 2ojuB1 SER 94 HB3 0.06 0.08 -0.27 -0.04 3.93 3.76 2ojuB1 MET 95 H 0.26 0.56 0.21 -0.55 8.47 8.95 2ojuB1 MET 95 HA 0.34 0.15 0.85 -0.75 4.52 5.10 2ojuB1 MET 95 HB2 0.16 -0.15 0.21 -0.04 2.15 2.33 2ojuB1 MET 95 HB3 0.13 0.12 0.04 -0.04 2.03 2.27 2ojuB1 MET 95 HG2 0.15 -0.03 -0.03 -0.04 2.63 2.68 2ojuB1 MET 95 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.43 2ojuB1 MET 95 HE3 0.16 -0.00 -0.24 -0.04 2.10 1.97 2ojuB1 ALA 96 H 0.36 0.28 0.05 -0.55 8.40 8.54 2ojuB1 ALA 96 HA 0.34 0.05 0.35 -0.75 4.34 4.33 2ojuB1 ALA 96 HB3 0.20 -0.00 -0.09 -0.04 1.41 1.48 2ojuB1 ASN 97 H 0.24 0.29 0.16 -0.55 8.53 8.67 2ojuB1 ASN 97 HA 0.12 0.12 0.25 -0.75 4.76 4.50 2ojuB1 ASN 97 HB2 0.06 -0.04 0.02 -0.04 2.88 2.87 2ojuB1 ASN 97 HB3 0.13 0.22 -0.23 -0.04 2.79 2.87 2ojuB1 ASN 97 HD21 -0.42 0.28 0.02 -0.04 7.03 6.87 2ojuB1 ASN 97 HD22 0.18 -0.02 -0.13 -0.04 7.74 7.74 2ojuB1 ASN 98 H 0.06 0.24 0.02 -0.55 8.53 8.30 2ojuB1 ASN 98 HA 0.09 0.18 0.84 -0.75 4.76 5.12 2ojuB1 ASN 98 HB2 0.05 0.02 0.11 -0.04 2.88 3.02 2ojuB1 ASN 98 HB3 0.05 0.01 0.19 -0.04 2.79 2.99 2ojuB1 ASN 98 HD21 0.06 0.02 -0.04 -0.04 7.03 7.02 2ojuB1 ASN 98 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 2ojuB1 GLY 99 H 0.05 0.08 -0.29 -0.55 8.43 7.73 2ojuB1 GLY 99 HA2 -0.01 0.04 0.26 -0.51 4.01 3.80 2ojuB1 GLY 99 HA3 0.01 0.26 0.84 -0.51 4.01 4.62 2ojuB1 PRO 100 HA -0.00 -0.07 0.44 -0.51 4.44 4.29 2ojuB1 PRO 100 HB2 0.01 0.03 -0.00 -0.04 2.28 2.27 2ojuB1 PRO 100 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2ojuB1 PRO 100 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 2ojuB1 PRO 100 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2ojuB1 PRO 100 HD2 -0.00 0.14 0.21 -0.04 3.68 3.98 2ojuB1 PRO 100 HD3 -0.02 0.14 0.16 -0.04 3.65 3.89 2ojuB1 ASN 101 H -0.05 0.04 0.17 -0.55 8.53 8.14 2ojuB1 ASN 101 HA -0.10 0.01 0.31 -0.75 4.76 4.23 2ojuB1 ASN 101 HB2 -0.02 0.26 0.06 -0.04 2.88 3.14 2ojuB1 ASN 101 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 2ojuB1 ASN 101 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 2ojuB1 ASN 101 HD22 -0.01 0.08 -0.06 -0.04 7.74 7.71 2ojuB1 THR 102 H -0.07 0.10 -0.05 -0.55 8.28 7.71 2ojuB1 THR 102 HA -0.03 0.21 0.76 -0.75 4.39 4.57 2ojuB1 THR 102 HB 0.02 -0.03 0.08 -0.04 4.32 4.34 2ojuB1 THR 102 HG23 0.01 0.07 -0.50 -0.04 1.22 0.76 2ojuB1 ASN 103 H -0.28 0.31 -0.04 -0.55 8.53 7.97 2ojuB1 ASN 103 HA -0.13 0.15 0.50 -0.75 4.76 4.52 2ojuB1 ASN 103 HB2 -1.55 0.08 0.10 -0.04 2.88 1.46 2ojuB1 ASN 103 HB3 -0.87 0.01 -0.05 -0.04 2.79 1.85 2ojuB1 ASN 103 HD21 -0.22 -0.22 -0.08 -0.04 7.03 6.46 2ojuB1 ASN 103 HD22 -0.46 0.43 -0.26 -0.04 7.74 7.41 2ojuB1 GLY 104 H 0.04 0.17 0.02 -0.55 8.43 8.12 2ojuB1 GLY 104 HA2 0.20 0.09 0.75 -0.51 4.01 4.54 2ojuB1 GLY 104 HA3 0.12 0.06 0.17 -0.51 4.01 3.85 2ojuB1 SER 105 H 0.19 -0.01 0.07 -0.55 8.46 8.16 2ojuB1 SER 105 HA 0.30 0.17 0.80 -0.75 4.49 5.00 2ojuB1 SER 105 HB2 0.36 -0.02 0.09 -0.04 3.95 4.34 2ojuB1 SER 105 HB3 0.04 0.29 -0.10 -0.04 3.93 4.12 2ojuB1 GLN 106 H 0.22 -0.13 0.12 -0.55 8.47 8.14 2ojuB1 GLN 106 HA 0.18 0.14 0.64 -0.75 4.36 4.57 2ojuB1 GLN 106 HB2 0.17 -0.09 0.03 -0.04 2.15 2.23 2ojuB1 GLN 106 HB3 0.17 0.07 0.03 -0.04 2.02 2.25 2ojuB1 GLN 106 HG2 0.11 -0.04 -0.35 -0.04 2.40 2.08 2ojuB1 GLN 106 HG3 0.13 0.02 0.01 -0.04 2.39 2.51 2ojuB1 GLN 106 HE21 0.04 0.34 -0.31 -0.04 6.97 7.01 2ojuB1 GLN 106 HE22 0.06 0.23 -0.14 -0.04 7.69 7.81 2ojuB1 PHE 107 H -0.15 0.50 0.30 -0.55 8.34 8.44 2ojuB1 PHE 107 HA 0.21 -0.06 0.88 -0.75 4.62 4.89 2ojuB1 PHE 107 HB2 0.14 0.11 0.02 -0.04 3.15 3.38 2ojuB1 PHE 107 HB3 0.19 0.04 -0.28 -0.04 3.06 2.97 2ojuB1 PHE 107 HD2 0.03 0.22 -0.22 -0.04 7.28 7.27 2ojuB1 PHE 107 HE2 -0.52 -0.01 -0.16 -0.04 7.38 6.65 2ojuB1 PHE 107 HZ -0.14 -0.02 -0.15 -0.04 7.32 6.97 2ojuB1 PHE 108 H -0.03 0.70 0.36 -0.55 8.34 8.82 2ojuB1 PHE 108 HA -0.10 0.23 1.01 -0.75 4.62 5.01 2ojuB1 PHE 108 HB2 -0.24 0.08 -0.07 -0.04 3.15 2.88 2ojuB1 PHE 108 HB3 -0.15 -0.03 -0.17 -0.04 3.06 2.67 2ojuB1 PHE 108 HD2 -0.13 -0.03 -0.35 -0.04 7.28 6.73 2ojuB1 PHE 108 HE2 -0.06 0.05 -0.36 -0.04 7.38 6.97 2ojuB1 PHE 108 HZ -0.12 0.00 -0.21 -0.04 7.32 6.95 2ojuB1 ILE 109 H -0.02 0.65 0.32 -0.55 8.25 8.65 2ojuB1 ILE 109 HA -0.18 0.36 1.01 -0.75 4.18 4.62 2ojuB1 ILE 109 HB -0.16 -0.03 0.09 -0.04 1.89 1.75 2ojuB1 ILE 109 HG12 -0.02 0.02 -0.22 -0.04 1.49 1.23 2ojuB1 ILE 109 HG13 0.09 -0.07 -0.36 -0.04 1.21 0.83 2ojuB1 ILE 109 HG23 -0.11 0.03 -0.15 -0.04 0.93 0.66 2ojuB1 ILE 109 HD13 0.11 -0.00 -0.15 -0.04 0.88 0.80 2ojuB1 THR 110 H -0.10 0.45 0.24 -0.55 8.28 8.33 2ojuB1 THR 110 HA -0.12 0.17 0.70 -0.75 4.39 4.40 2ojuB1 THR 110 HB 0.08 0.22 0.16 -0.04 4.32 4.74 2ojuB1 THR 110 HG23 0.19 0.01 0.00 -0.04 1.22 1.38 2ojuB1 TYR 111 H 0.04 0.81 0.21 -0.55 8.29 8.80 2ojuB1 TYR 111 HA -0.01 0.10 0.63 -0.75 4.56 4.53 2ojuB1 TYR 111 HB2 0.02 0.12 -0.43 -0.04 3.06 2.72 2ojuB1 TYR 111 HB3 0.01 -0.06 -0.02 -0.04 2.98 2.87 2ojuB1 TYR 111 HD2 -0.03 0.04 -0.22 -0.04 7.15 6.90 2ojuB1 TYR 111 HE2 -0.08 0.07 -0.26 -0.04 6.85 6.54 2ojuB1 GLY 112 H 0.12 0.24 -0.11 -0.55 8.43 8.14 2ojuB1 GLY 112 HA2 0.09 -0.06 0.20 -0.51 4.01 3.72 2ojuB1 GLY 112 HA3 0.11 0.16 0.33 -0.51 4.01 4.10 2ojuB1 LYS 113 H 0.08 0.11 0.00 -0.55 8.42 8.06 2ojuB1 LYS 113 HA 0.10 -0.03 0.08 -0.75 4.32 3.71 2ojuB1 LYS 113 HB2 0.06 0.07 0.08 -0.04 1.87 2.04 2ojuB1 LYS 113 HB3 0.07 -0.01 0.13 -0.04 1.79 1.94 2ojuB1 LYS 113 HG2 0.08 -0.02 -0.12 -0.04 1.46 1.36 2ojuB1 LYS 113 HG3 0.07 -0.01 0.13 -0.04 1.46 1.61 2ojuB1 LYS 113 HD2 0.05 0.04 0.07 -0.04 1.69 1.80 2ojuB1 LYS 113 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 2ojuB1 LYS 113 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 2ojuB1 LYS 113 HE3 0.05 -0.01 0.04 -0.04 2.99 3.03 2ojuB1 GLN 114 H 0.14 0.52 0.16 -0.55 8.47 8.75 2ojuB1 GLN 114 HA 0.19 0.19 0.85 -0.75 4.36 4.83 2ojuB1 GLN 114 HB2 0.10 -0.09 0.20 -0.04 2.15 2.33 2ojuB1 GLN 114 HB3 0.03 -0.08 0.13 -0.04 2.02 2.07 2ojuB1 GLN 114 HG2 0.19 0.34 -0.33 -0.04 2.40 2.55 2ojuB1 GLN 114 HG3 0.25 -0.06 -0.03 -0.04 2.39 2.50 2ojuB1 GLN 114 HE21 0.21 0.01 0.03 -0.04 6.97 7.18 2ojuB1 GLN 114 HE22 0.22 -0.07 -0.17 -0.04 7.69 7.63 2ojuB1 PRO 115 HA 0.09 -0.01 0.43 -0.51 4.44 4.44 2ojuB1 PRO 115 HB2 0.07 0.06 -0.00 -0.04 2.28 2.37 2ojuB1 PRO 115 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2ojuB1 PRO 115 HG2 0.12 0.02 0.04 -0.04 2.03 2.17 2ojuB1 PRO 115 HG3 0.07 0.07 0.02 -0.04 2.03 2.16 2ojuB1 PRO 115 HD2 0.14 0.25 -0.06 -0.04 3.68 3.97 2ojuB1 PRO 115 HD3 0.10 0.10 -0.04 -0.04 3.65 3.76 2ojuB1 HIS 116 H 0.33 0.14 -0.30 -0.55 8.41 8.04 2ojuB1 HIS 116 HA 0.02 0.14 0.43 -0.75 4.63 4.46 2ojuB1 HIS 116 HB2 0.00 0.04 0.11 -0.04 3.26 3.37 2ojuB1 HIS 116 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 2ojuB1 HIS 116 HD2 -0.02 0.01 -0.12 -0.04 6.97 6.79 2ojuB1 HIS 116 HE1 -0.04 0.05 -0.04 -0.04 7.75 7.68 2ojuB1 LEU 117 H -0.26 0.29 -0.40 -0.55 8.37 7.46 2ojuB1 LEU 117 HA 0.04 0.19 0.72 -0.75 4.35 4.55 2ojuB1 LEU 117 HB2 -1.09 0.02 0.05 -0.04 1.64 0.58 2ojuB1 LEU 117 HB3 -0.35 -0.06 0.01 -0.04 1.64 1.20 2ojuB1 LEU 117 HG -0.78 -0.01 -0.08 -0.04 1.64 0.72 2ojuB1 LEU 117 HD13 -0.16 -0.01 -0.06 -0.04 0.93 0.66 2ojuB1 LEU 117 HD23 -0.38 0.02 -0.15 -0.04 0.89 0.34 2ojuB1 ASP 118 H 0.03 0.26 -0.03 -0.55 8.40 8.10 2ojuB1 ASP 118 HA 0.27 -0.05 0.45 -0.75 4.63 4.55 2ojuB1 ASP 118 HB2 0.05 0.16 0.15 -0.04 2.71 3.02 2ojuB1 ASP 118 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 2ojuB1 MET 119 H 0.04 0.13 0.22 -0.55 8.47 8.31 2ojuB1 MET 119 HA -0.74 -0.07 0.32 -0.75 4.52 3.29 2ojuB1 MET 119 HB2 -0.17 0.33 0.04 -0.04 2.15 2.31 2ojuB1 MET 119 HB3 -0.36 -0.03 0.15 -0.04 2.03 1.75 2ojuB1 MET 119 HG2 -0.09 -0.04 -0.28 -0.04 2.63 2.18 2ojuB1 MET 119 HG3 -0.13 0.02 -0.07 -0.04 2.56 2.34 2ojuB1 MET 119 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03 2ojuB1 LYS 120 H 0.00 0.47 -0.37 -0.55 8.42 7.96 2ojuB1 LYS 120 HA -0.20 0.15 0.92 -0.75 4.32 4.44 2ojuB1 LYS 120 HB2 -0.03 0.11 -0.02 -0.04 1.87 1.90 2ojuB1 LYS 120 HB3 -0.38 -0.08 0.03 -0.04 1.79 1.31 2ojuB1 LYS 120 HG2 -0.12 -0.02 -0.18 -0.04 1.46 1.10 2ojuB1 LYS 120 HG3 -0.06 0.19 -0.31 -0.04 1.46 1.24 2ojuB1 LYS 120 HD2 0.07 0.04 -0.01 -0.04 1.69 1.75 2ojuB1 LYS 120 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 2ojuB1 LYS 120 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.90 2ojuB1 LYS 120 HE3 -0.01 -0.06 -0.06 -0.04 2.99 2.82 2ojuB1 TYR 121 H 0.32 0.21 0.10 -0.55 8.29 8.37 2ojuB1 TYR 121 HA 0.26 0.15 0.75 -0.75 4.56 4.96 2ojuB1 TYR 121 HB2 0.35 -0.08 -0.05 -0.04 3.06 3.24 2ojuB1 TYR 121 HB3 0.38 0.17 -0.09 -0.04 2.98 3.40 2ojuB1 TYR 121 HD2 0.11 0.09 -0.05 -0.04 7.15 7.26 2ojuB1 TYR 121 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2ojuB1 THR 122 H 0.19 0.20 0.07 -0.55 8.28 8.19 2ojuB1 THR 122 HA 0.15 0.07 0.42 -0.75 4.39 4.28 2ojuB1 THR 122 HB 0.09 -0.00 0.19 -0.04 4.32 4.56 2ojuB1 THR 122 HG23 0.09 0.11 -0.13 -0.04 1.22 1.26 2ojuB1 VAL 123 H 0.15 0.18 0.28 -0.55 8.24 8.30 2ojuB1 VAL 123 HA -0.08 0.12 0.83 -0.75 4.13 4.26 2ojuB1 VAL 123 HB -0.34 -0.01 -0.06 -0.04 2.12 1.66 2ojuB1 VAL 123 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 2ojuB1 VAL 123 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 2ojuB1 PHE 124 H -0.46 0.59 0.41 -0.55 8.34 8.32 2ojuB1 PHE 124 HA 0.11 0.18 0.94 -0.75 4.62 5.09 2ojuB1 PHE 124 HB2 -0.06 -0.04 0.05 -0.04 3.15 3.06 2ojuB1 PHE 124 HB3 -0.02 -0.01 -0.21 -0.04 3.06 2.78 2ojuB1 PHE 124 HD2 -0.23 -0.01 -0.13 -0.04 7.28 6.87 2ojuB1 PHE 124 HE2 -1.04 -0.01 -0.36 -0.04 7.38 5.92 2ojuB1 PHE 124 HZ -1.16 0.02 -0.22 -0.04 7.32 5.91 2ojuB1 GLY 125 H -0.57 0.31 0.34 -0.55 8.43 7.97 2ojuB1 GLY 125 HA2 -1.32 0.12 0.76 -0.51 4.01 3.06 2ojuB1 GLY 125 HA3 -0.84 0.07 0.41 -0.51 4.01 3.14 2ojuB1 LYS 126 H -0.49 0.44 0.34 -0.55 8.42 8.15 2ojuB1 LYS 126 HA -0.18 0.24 0.79 -0.75 4.32 4.42 2ojuB1 LYS 126 HB2 0.12 0.02 -0.15 -0.04 1.87 1.82 2ojuB1 LYS 126 HB3 0.01 -0.06 -0.03 -0.04 1.79 1.67 2ojuB1 LYS 126 HG2 -0.01 0.11 -0.39 -0.04 1.46 1.13 2ojuB1 LYS 126 HG3 -0.01 0.02 -0.11 -0.04 1.46 1.32 2ojuB1 LYS 126 HD2 0.10 -0.04 -0.08 -0.04 1.69 1.63 2ojuB1 LYS 126 HD3 0.11 -0.04 -0.10 -0.04 1.68 1.60 2ojuB1 LYS 126 HE2 0.02 0.09 -0.08 -0.04 2.99 2.98 2ojuB1 LYS 126 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.85 2ojuB1 VAL 127 H -0.10 0.65 0.26 -0.55 8.24 8.50 2ojuB1 VAL 127 HA -0.08 0.15 0.71 -0.75 4.13 4.17 2ojuB1 VAL 127 HB -0.04 0.02 0.23 -0.04 2.12 2.29 2ojuB1 VAL 127 HG13 -0.02 -0.00 -0.25 -0.04 0.97 0.66 2ojuB1 VAL 127 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 2ojuB1 ILE 128 H -0.05 0.39 0.42 -0.55 8.25 8.45 2ojuB1 ILE 128 HA -0.01 0.17 0.76 -0.75 4.18 4.34 2ojuB1 ILE 128 HB -0.02 -0.01 0.04 -0.04 1.89 1.86 2ojuB1 ILE 128 HG12 -0.05 0.07 -0.04 -0.04 1.49 1.43 2ojuB1 ILE 128 HG13 -0.04 -0.02 -0.14 -0.04 1.21 0.96 2ojuB1 ILE 128 HG23 -0.02 0.03 -0.02 -0.04 0.93 0.88 2ojuB1 ILE 128 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2ojuB1 ASP 129 H -0.02 0.38 0.21 -0.55 8.40 8.42 2ojuB1 ASP 129 HA -0.01 0.10 0.69 -0.75 4.63 4.66 2ojuB1 ASP 129 HB2 -0.03 0.11 -0.22 -0.04 2.71 2.53 2ojuB1 ASP 129 HB3 -0.03 -0.04 0.01 -0.04 2.70 2.60 2ojuB1 GLY 130 H 0.00 0.13 0.21 -0.55 8.43 8.22 2ojuB1 GLY 130 HA2 0.01 0.02 0.41 -0.51 4.01 3.94 2ojuB1 GLY 130 HA3 0.01 0.32 0.90 -0.51 4.01 4.73 2ojuB1 LEU 131 H 0.00 0.09 0.06 -0.55 8.37 7.97 2ojuB1 LEU 131 HA 0.01 0.13 0.30 -0.75 4.35 4.04 2ojuB1 LEU 131 HB2 0.01 -0.05 0.09 -0.04 1.64 1.65 2ojuB1 LEU 131 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 2ojuB1 LEU 131 HG 0.01 0.05 -0.00 -0.04 1.64 1.65 2ojuB1 LEU 131 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 2ojuB1 LEU 131 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 2ojuB1 GLU 132 H 0.01 0.02 -0.28 -0.55 8.60 7.80 2ojuB1 GLU 132 HA 0.01 0.09 0.38 -0.75 4.29 4.00 2ojuB1 GLU 132 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2ojuB1 GLU 132 HB3 0.01 0.08 0.04 -0.04 1.99 2.07 2ojuB1 GLU 132 HG2 0.01 0.08 0.04 -0.04 2.34 2.43 2ojuB1 GLU 132 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2ojuB1 THR 133 H 0.02 0.18 -0.16 -0.55 8.28 7.77 2ojuB1 THR 133 HA 0.01 0.09 0.32 -0.75 4.39 4.06 2ojuB1 THR 133 HB 0.02 0.19 0.01 -0.04 4.32 4.50 2ojuB1 THR 133 HG23 0.02 0.02 -0.38 -0.04 1.22 0.83 2ojuB1 LEU 134 H 0.02 0.29 -0.52 -0.55 8.37 7.61 2ojuB1 LEU 134 HA 0.04 0.03 0.41 -0.75 4.35 4.08 2ojuB1 LEU 134 HB2 0.04 0.23 0.15 -0.04 1.64 2.02 2ojuB1 LEU 134 HB3 0.13 -0.02 -0.07 -0.04 1.64 1.64 2ojuB1 LEU 134 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 2ojuB1 LEU 134 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2ojuB1 LEU 134 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 2ojuB1 ASP 135 H 0.01 0.45 -0.05 -0.55 8.40 8.27 2ojuB1 ASP 135 HA -0.06 0.01 0.44 -0.75 4.63 4.27 2ojuB1 ASP 135 HB2 -0.01 0.14 0.18 -0.04 2.71 2.98 2ojuB1 ASP 135 HB3 -0.03 -0.03 0.03 -0.04 2.70 2.63 2ojuB1 GLU 136 H -0.01 0.34 -0.17 -0.55 8.60 8.22 2ojuB1 GLU 136 HA -0.02 0.04 0.33 -0.75 4.29 3.88 2ojuB1 GLU 136 HB2 -0.01 0.12 0.08 -0.04 2.09 2.24 2ojuB1 GLU 136 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.93 2ojuB1 GLU 136 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 2ojuB1 GLU 136 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 2ojuB1 LEU 137 H -0.03 0.36 -0.31 -0.55 8.37 7.85 2ojuB1 LEU 137 HA -0.07 0.03 0.32 -0.75 4.35 3.87 2ojuB1 LEU 137 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 2ojuB1 LEU 137 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.38 2ojuB1 LEU 137 HG -0.16 0.08 -0.03 -0.04 1.64 1.49 2ojuB1 LEU 137 HD13 -0.44 -0.03 -0.12 -0.04 0.93 0.30 2ojuB1 LEU 137 HD23 -0.47 -0.01 -0.05 -0.04 0.89 0.31 2ojuB1 GLU 138 H -0.08 0.43 -0.22 -0.55 8.60 8.19 2ojuB1 GLU 138 HA -0.28 -0.01 0.34 -0.75 4.29 3.59 2ojuB1 GLU 138 HB2 -0.65 0.10 0.11 -0.04 2.09 1.61 2ojuB1 GLU 138 HB3 -0.30 0.06 0.11 -0.04 1.99 1.81 2ojuB1 GLU 138 HG2 -0.43 0.00 -0.05 -0.04 2.34 1.83 2ojuB1 GLU 138 HG3 -1.45 -0.07 0.00 -0.04 2.34 0.78 2ojuB1 LYS 139 H -0.10 0.52 -0.11 -0.55 8.42 8.18 2ojuB1 LYS 139 HA -0.07 0.05 0.52 -0.75 4.32 4.07 2ojuB1 LYS 139 HB2 -0.04 -0.06 0.18 -0.04 1.87 1.91 2ojuB1 LYS 139 HB3 -0.06 -0.08 0.10 -0.04 1.79 1.70 2ojuB1 LYS 139 HG2 -0.05 0.32 0.11 -0.04 1.46 1.80 2ojuB1 LYS 139 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2ojuB1 LYS 139 HD2 -0.02 -0.04 0.03 -0.04 1.69 1.62 2ojuB1 LYS 139 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 2ojuB1 LYS 139 HE2 -0.02 -0.03 -0.14 -0.04 2.99 2.76 2ojuB1 LYS 139 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2ojuB1 LEU 140 H -0.04 0.41 -0.79 -0.55 8.37 7.41 2ojuB1 LEU 140 HA -0.01 0.14 0.87 -0.75 4.35 4.60 2ojuB1 LEU 140 HB2 -0.01 0.24 0.11 -0.04 1.64 1.94 2ojuB1 LEU 140 HB3 0.00 -0.05 -0.08 -0.04 1.64 1.48 2ojuB1 LEU 140 HG -0.02 0.27 -0.01 -0.04 1.64 1.83 2ojuB1 LEU 140 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 2ojuB1 LEU 140 HD23 0.00 -0.03 0.01 -0.04 0.89 0.83 2ojuB1 PRO 141 HA 0.01 0.03 0.51 -0.51 4.44 4.48 2ojuB1 PRO 141 HB2 0.01 -0.09 0.20 -0.04 2.28 2.36 2ojuB1 PRO 141 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2ojuB1 PRO 141 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 2ojuB1 PRO 141 HG3 0.00 0.05 0.10 -0.04 2.03 2.14 2ojuB1 PRO 141 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2ojuB1 PRO 141 HD3 -0.00 0.31 0.32 -0.04 3.65 4.23 2ojuB1 VAL 142 H 0.02 0.16 0.31 -0.55 8.24 8.18 2ojuB1 VAL 142 HA 0.03 0.02 0.91 -0.75 4.13 4.33 2ojuB1 VAL 142 HB 0.08 -0.15 -0.27 -0.04 2.12 1.74 2ojuB1 VAL 142 HG13 0.07 0.17 -0.03 -0.04 0.97 1.14 2ojuB1 VAL 142 HG23 0.11 0.02 -0.11 -0.04 0.95 0.93 2ojuB1 ASN 143 H 0.00 0.33 -0.15 -0.55 8.53 8.17 2ojuB1 ASN 143 HA -0.03 0.12 0.39 -0.75 4.76 4.48 2ojuB1 ASN 143 HB2 -0.02 0.34 0.18 -0.04 2.88 3.34 2ojuB1 ASN 143 HB3 -0.09 -0.44 0.27 -0.04 2.79 2.49 2ojuB1 ASN 143 HD21 -0.03 0.03 0.05 -0.04 7.03 7.04 2ojuB1 ASN 143 HD22 -0.02 0.15 0.06 -0.04 7.74 7.89 2ojuB1 GLU 144 H -0.17 -0.28 0.27 -0.55 8.60 7.88 2ojuB1 GLU 144 HA -0.22 0.22 0.56 -0.75 4.29 4.10 2ojuB1 GLU 144 HB2 -0.08 -0.07 -0.10 -0.04 2.09 1.79 2ojuB1 GLU 144 HB3 -0.10 0.01 -0.02 -0.04 1.99 1.85 2ojuB1 GLU 144 HG2 -0.05 0.25 -0.05 -0.04 2.34 2.45 2ojuB1 GLU 144 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.22 2ojuB1 LYS 145 H -0.19 -0.05 0.26 -0.55 8.42 7.89 2ojuB1 LYS 145 HA -0.25 0.30 0.90 -0.75 4.32 4.51 2ojuB1 LYS 145 HB2 -0.06 0.06 0.18 -0.04 1.87 2.00 2ojuB1 LYS 145 HB3 -0.08 0.07 0.04 -0.04 1.79 1.77 2ojuB1 LYS 145 HG2 -0.08 -0.11 0.07 -0.04 1.46 1.29 2ojuB1 LYS 145 HG3 -0.06 0.03 -0.02 -0.04 1.46 1.36 2ojuB1 LYS 145 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 2ojuB1 LYS 145 HD3 -0.04 0.02 -0.00 -0.04 1.68 1.62 2ojuB1 LYS 145 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2ojuB1 LYS 145 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2ojuB1 THR 146 H -0.30 -0.39 0.16 -0.55 8.28 7.20 2ojuB1 THR 146 HA 0.01 0.31 0.86 -0.75 4.39 4.81 2ojuB1 THR 146 HB 0.02 0.15 0.13 -0.04 4.32 4.59 2ojuB1 THR 146 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2ojuB1 TYR 147 H -0.34 -0.28 0.04 -0.55 8.29 7.16 2ojuB1 TYR 147 HA 0.01 0.06 0.16 -0.75 4.56 4.04 2ojuB1 TYR 147 HB2 0.01 0.28 -0.05 -0.04 3.06 3.25 2ojuB1 TYR 147 HB3 0.02 0.05 -0.03 -0.04 2.98 2.97 2ojuB1 TYR 147 HD2 0.02 0.11 -0.25 -0.04 7.15 6.99 2ojuB1 TYR 147 HE2 0.02 0.03 -0.10 -0.04 6.85 6.75 2ojuB1 ARG 148 H 0.03 -0.17 -0.53 -0.55 8.46 7.24 2ojuB1 ARG 148 HA 0.07 0.27 0.38 -0.75 4.34 4.30 2ojuB1 ARG 148 HB2 0.03 -0.19 0.09 -0.04 1.90 1.78 2ojuB1 ARG 148 HB3 0.03 0.03 0.01 -0.04 1.80 1.83 2ojuB1 ARG 148 HG2 0.08 0.26 0.14 -0.04 1.67 2.11 2ojuB1 ARG 148 HG3 0.05 -0.07 0.07 -0.04 1.67 1.68 2ojuB1 ARG 148 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 2ojuB1 ARG 148 HD3 0.05 0.06 -0.01 -0.04 3.22 3.28 2ojuB1 PRO 149 HA 0.04 0.05 0.48 -0.51 4.44 4.49 2ojuB1 PRO 149 HB2 0.03 0.03 -0.02 -0.04 2.28 2.28 2ojuB1 PRO 149 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2ojuB1 PRO 149 HG2 0.07 0.04 0.17 -0.04 2.03 2.28 2ojuB1 PRO 149 HG3 0.05 0.03 0.13 -0.04 2.03 2.21 2ojuB1 PRO 149 HD2 0.06 0.08 0.21 -0.04 3.68 3.99 2ojuB1 PRO 149 HD3 0.07 0.12 0.26 -0.04 3.65 4.05 2ojuB1 LEU 150 H 0.02 0.63 0.31 -0.55 8.37 8.78 2ojuB1 LEU 150 HA 0.01 0.01 0.37 -0.75 4.35 3.99 2ojuB1 LEU 150 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 2ojuB1 LEU 150 HB3 0.01 -0.06 -0.03 -0.04 1.64 1.52 2ojuB1 LEU 150 HG 0.01 0.06 -0.42 -0.04 1.64 1.25 2ojuB1 LEU 150 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 2ojuB1 LEU 150 HD23 -0.00 -0.00 -0.12 -0.04 0.89 0.72 2ojuB1 ASN 151 H 0.02 0.15 -0.03 -0.55 8.53 8.13 2ojuB1 ASN 151 HA 0.02 0.11 0.78 -0.75 4.76 4.92 2ojuB1 ASN 151 HB2 0.02 -0.01 0.06 -0.04 2.88 2.92 2ojuB1 ASN 151 HB3 0.04 0.06 -0.02 -0.04 2.79 2.83 2ojuB1 ASN 151 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 2ojuB1 ASN 151 HD22 0.02 0.02 0.02 -0.04 7.74 7.77 2ojuB1 ASP 152 H 0.02 0.09 0.08 -0.55 8.40 8.05 2ojuB1 ASP 152 HA -0.05 0.10 0.42 -0.75 4.63 4.34 2ojuB1 ASP 152 HB2 0.03 -0.04 0.11 -0.04 2.71 2.77 2ojuB1 ASP 152 HB3 -0.35 -0.01 -0.10 -0.04 2.70 2.19 2ojuB1 VAL 153 H -0.08 0.22 0.19 -0.55 8.24 8.03 2ojuB1 VAL 153 HA 0.10 0.10 0.81 -0.75 4.13 4.38 2ojuB1 VAL 153 HB 0.07 0.11 -0.05 -0.04 2.12 2.21 2ojuB1 VAL 153 HG13 0.17 -0.01 0.15 -0.04 0.97 1.25 2ojuB1 VAL 153 HG23 0.18 -0.02 -0.09 -0.04 0.95 0.99 2ojuB1 HIS 154 H 0.34 0.09 0.11 -0.55 8.41 8.41 2ojuB1 HIS 154 HA 0.01 0.36 1.21 -0.75 4.63 5.45 2ojuB1 HIS 154 HB2 0.04 -0.10 -0.18 -0.04 3.26 2.99 2ojuB1 HIS 154 HB3 0.00 0.12 -0.18 -0.04 3.20 3.10 2ojuB1 HIS 154 HD2 0.00 0.33 -0.14 -0.04 6.97 7.11 2ojuB1 HIS 154 HE1 0.03 0.05 -0.13 -0.04 7.75 7.65 2ojuB1 ILE 155 H 0.08 0.72 0.13 -0.55 8.25 8.62 2ojuB1 ILE 155 HA 0.11 0.08 0.65 -0.75 4.18 4.26 2ojuB1 ILE 155 HB -0.02 0.13 0.21 -0.04 1.89 2.17 2ojuB1 ILE 155 HG12 0.00 -0.04 -0.15 -0.04 1.49 1.26 2ojuB1 ILE 155 HG13 -0.44 0.02 -0.25 -0.04 1.21 0.50 2ojuB1 ILE 155 HG23 0.08 -0.04 -0.23 -0.04 0.93 0.70 2ojuB1 ILE 155 HD13 -0.21 -0.02 -0.13 -0.04 0.88 0.47 2ojuB1 LYS 156 H 0.12 0.50 0.21 -0.55 8.42 8.69 2ojuB1 LYS 156 HA 0.03 0.01 0.46 -0.75 4.32 4.07 2ojuB1 LYS 156 HB2 0.10 0.00 0.16 -0.04 1.87 2.09 2ojuB1 LYS 156 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 2ojuB1 LYS 156 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 2ojuB1 LYS 156 HG3 0.09 -0.05 -0.10 -0.04 1.46 1.36 2ojuB1 LYS 156 HD2 0.08 0.02 -0.22 -0.04 1.69 1.53 2ojuB1 LYS 156 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.57 2ojuB1 LYS 156 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 2ojuB1 LYS 156 HE3 0.08 -0.08 -0.23 -0.04 2.99 2.72 2ojuB1 ASP 157 H 0.15 0.28 0.20 -0.55 8.40 8.48 2ojuB1 ASP 157 HA 0.07 0.16 0.50 -0.75 4.63 4.60 2ojuB1 ASP 157 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 2ojuB1 ASP 157 HB3 0.03 0.13 -0.04 -0.04 2.70 2.79 2ojuB1 ILE 158 H 0.07 0.27 0.16 -0.55 8.25 8.20 2ojuB1 ILE 158 HA 0.01 0.24 1.19 -0.75 4.18 4.86 2ojuB1 ILE 158 HB -0.01 0.09 0.04 -0.04 1.89 1.98 2ojuB1 ILE 158 HG12 0.03 0.00 -0.18 -0.04 1.49 1.31 2ojuB1 ILE 158 HG13 0.08 -0.12 -0.59 -0.04 1.21 0.54 2ojuB1 ILE 158 HG23 -0.08 0.01 -0.26 -0.04 0.93 0.56 2ojuB1 ILE 158 HD13 0.12 0.01 -0.14 -0.04 0.88 0.82 2ojuB1 THR 159 H -0.13 0.48 0.30 -0.55 8.28 8.38 2ojuB1 THR 159 HA -0.04 0.19 0.90 -0.75 4.39 4.69 2ojuB1 THR 159 HB -0.06 -0.07 0.15 -0.04 4.32 4.30 2ojuB1 THR 159 HG23 -0.27 0.01 -0.19 -0.04 1.22 0.73 2ojuB1 ILE 160 H -0.14 0.21 0.19 -0.55 8.25 7.96 2ojuB1 ILE 160 HA -0.16 0.14 0.94 -0.75 4.18 4.35 2ojuB1 ILE 160 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 2ojuB1 ILE 160 HG12 -0.10 -0.01 -0.08 -0.04 1.49 1.26 2ojuB1 ILE 160 HG13 -0.10 0.01 -0.18 -0.04 1.21 0.89 2ojuB1 ILE 160 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.70 2ojuB1 ILE 160 HD13 -0.09 0.01 -0.04 -0.04 0.88 0.72 2ojuB1 HIS 161 H -0.03 0.76 0.42 -0.55 8.41 9.01 2ojuB1 HIS 161 HA -0.01 0.11 0.91 -0.75 4.63 4.89 2ojuB1 HIS 161 HB2 -0.02 -0.04 0.09 -0.04 3.26 3.24 2ojuB1 HIS 161 HB3 -0.03 0.06 0.02 -0.04 3.20 3.21 2ojuB1 HIS 161 HD2 -0.02 -0.05 -0.48 -0.04 6.97 6.38 2ojuB1 HIS 161 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.62 2ojuB1 ALA 162 H 0.06 0.11 0.11 -0.55 8.40 8.14 2ojuB1 ALA 162 HA 0.02 0.13 0.67 -0.75 4.34 4.41 2ojuB1 ALA 162 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2ojuB1 ASN 163 H 0.01 0.06 0.10 -0.55 8.53 8.16 2ojuB1 ASN 163 HA -0.03 0.26 0.40 -0.75 4.76 4.64 2ojuB1 ASN 163 HB2 0.03 0.01 0.16 -0.04 2.88 3.04 2ojuB1 ASN 163 HB3 0.03 0.04 0.19 -0.04 2.79 3.01 2ojuB1 ASN 163 HD21 0.13 0.45 0.06 -0.04 7.03 7.64 2ojuB1 ASN 163 HD22 0.07 0.04 0.02 -0.04 7.74 7.83 2ojuB1 PRO 164 HA -0.14 0.11 0.45 -0.51 4.44 4.34 2ojuB1 PRO 164 HB2 -0.84 -0.02 0.01 -0.04 2.28 1.39 2ojuB1 PRO 164 HB3 -0.33 0.03 0.10 -0.04 2.02 1.78 2ojuB1 PRO 164 HG2 -0.24 0.04 0.02 -0.04 2.03 1.81 2ojuB1 PRO 164 HG3 -0.16 0.09 0.05 -0.04 2.03 1.97 2ojuB1 PRO 164 HD2 -0.21 -0.12 0.16 -0.04 3.68 3.47 2ojuB1 PRO 164 HD3 -0.09 0.42 0.10 -0.04 3.65 4.05 2ojuB1 PHE 165 H -0.06 -0.03 -0.39 -0.55 8.34 7.30 2ojuB1 PHE 165 HA 0.01 0.26 0.91 -0.75 4.62 5.04 2ojuB1 PHE 165 HB2 0.01 0.08 -0.02 -0.04 3.15 3.18 2ojuB1 PHE 165 HB3 0.01 0.03 0.16 -0.04 3.06 3.22 2ojuB1 PHE 165 HD2 0.01 -0.01 -0.15 -0.04 7.28 7.09 2ojuB1 PHE 165 HE2 0.00 0.02 -0.08 -0.04 7.38 7.29 2ojuB1 PHE 165 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2ojuB1 ALA 166 H 0.05 0.36 -0.28 -0.55 8.40 7.98 2ojuB1 ALA 166 HA 0.07 0.04 0.15 -0.75 4.34 3.84 2ojuB1 ALA 166 HB3 0.03 0.02 0.06 -0.04 1.41 1.48