============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 4 0.900 67.278 -30.332 10.095 -99.200 -91.000 PHE 11 1.000 63.608 -53.633 18.278 -99.200 -91.000 TYR 12 0.840 57.022 -57.966 21.036 -99.200 -91.000 PHE 21 1.000 57.113 -44.885 20.891 -99.200 -91.000 PHE 22 1.000 58.942 -39.744 18.347 -99.200 -91.000 PHE 24 1.000 66.938 -33.178 14.484 -99.200 -91.000 PHE 30 1.000 60.979 -39.574 22.901 -99.200 -91.000 HIS 31 0.900 65.791 -45.405 25.617 -99.200 -91.000 TRP 40 1.040 63.602 -36.988 28.120 -99.200 -91.000 TRP6 40 1.020 62.397 -36.178 26.259 -99.200 -91.000 PHE 45 1.000 68.369 -33.885 23.572 -99.200 -91.000 PHE 48 1.000 65.693 -27.101 27.528 -99.200 -91.000 PHE 51 1.000 56.081 -40.570 23.675 -99.200 -91.000 TYR 75 0.840 54.250 -70.150 11.870 -99.200 -91.000 PHE 104 1.000 82.195 -45.440 16.553 -99.200 -91.000 PHE 108 1.000 73.295 -54.936 15.586 -99.200 -91.000 TRP 117 1.040 82.703 -50.909 27.109 -99.200 -91.000 TRP6 117 1.020 83.928 -50.140 25.241 -99.200 -91.000 PHE 133 1.000 69.460 -53.477 19.953 -99.200 -91.000 HIS 139 0.900 63.607 -51.196 5.971 -99.200 -91.000 PHE 141 1.000 67.144 -52.820 14.284 -99.200 -91.000 PHE 144 1.000 76.717 -44.860 17.750 -99.200 -91.000 HIS 145 0.900 77.066 -51.426 24.549 -99.200 -91.000 TYR 146 0.840 78.689 -43.670 23.778 -99.200 -91.000 PHE 149 1.000 90.056 -44.244 27.245 -99.200 -91.000 TYR 157 0.840 90.961 -49.518 28.503 -99.200 -91.000 HIS 163 0.900 73.805 -60.247 15.458 -99.200 -91.000 TRP 164 1.040 71.536 -65.342 18.389 -99.200 -91.000 TRP6 164 1.020 69.673 -63.942 18.779 -99.200 -91.000 HIS 173 0.900 93.837 -55.940 21.748 -99.200 -91.000 TRP 174 1.040 91.912 -47.485 21.490 -99.200 -91.000 TRP6 174 1.020 92.996 -46.587 23.388 -99.200 -91.000 PHE 176 1.000 99.363 -46.906 24.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ojeE1 LYS 2 HA -0.03 -0.08 0.21 -0.75 4.32 3.68 2ojeE1 LYS 2 HB2 -0.02 0.02 -0.04 -0.04 1.87 1.79 2ojeE1 LYS 2 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.76 2ojeE1 LYS 2 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.47 2ojeE1 LYS 2 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.46 2ojeE1 LYS 2 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 2ojeE1 LYS 2 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2ojeE1 LYS 2 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2ojeE1 LYS 2 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 2ojeE1 GLU 3 H -0.04 0.09 0.09 -0.55 8.60 8.20 2ojeE1 GLU 3 HA -0.04 0.08 0.69 -0.75 4.29 4.26 2ojeE1 GLU 3 HB2 -0.03 0.03 0.05 -0.04 2.09 2.09 2ojeE1 GLU 3 HB3 -0.05 -0.00 0.08 -0.04 1.99 1.98 2ojeE1 GLU 3 HG2 -0.07 -0.03 -0.32 -0.04 2.34 1.88 2ojeE1 GLU 3 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.28 2ojeE1 GLU 4 H -0.09 0.07 0.21 -0.55 8.60 8.25 2ojeE1 GLU 4 HA -0.24 0.26 1.01 -0.75 4.29 4.57 2ojeE1 GLU 4 HB2 -0.14 -0.03 0.11 -0.04 2.09 1.98 2ojeE1 GLU 4 HB3 -0.44 -0.01 0.03 -0.04 1.99 1.53 2ojeE1 GLU 4 HG2 -0.11 0.05 -0.13 -0.04 2.34 2.10 2ojeE1 GLU 4 HG3 -0.07 0.07 -0.12 -0.04 2.34 2.17 2ojeE1 HIS 5 H -0.07 0.12 0.19 -0.55 8.41 8.10 2ojeE1 HIS 5 HA -0.17 0.20 0.74 -0.75 4.63 4.64 2ojeE1 HIS 5 HB2 0.00 -0.03 -0.03 -0.04 3.26 3.16 2ojeE1 HIS 5 HB3 -0.19 -0.03 0.02 -0.04 3.20 2.96 2ojeE1 HIS 5 HD2 0.07 -0.03 -0.12 -0.04 6.97 6.84 2ojeE1 HIS 5 HE1 0.11 -0.01 0.01 -0.04 7.75 7.81 2ojeE1 VAL 6 H -0.23 0.20 0.16 -0.55 8.24 7.82 2ojeE1 VAL 6 HA -0.03 0.20 0.87 -0.75 4.13 4.41 2ojeE1 VAL 6 HB -0.10 -0.09 0.05 -0.04 2.12 1.93 2ojeE1 VAL 6 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.78 2ojeE1 VAL 6 HG23 -0.07 0.03 -0.30 -0.04 0.95 0.57 2ojeE1 ILE 7 H -0.00 0.25 0.14 -0.55 8.25 8.09 2ojeE1 ILE 7 HA 0.04 0.36 1.14 -0.75 4.18 4.97 2ojeE1 ILE 7 HB 0.09 -0.02 0.15 -0.04 1.89 2.07 2ojeE1 ILE 7 HG12 0.41 0.04 -0.06 -0.04 1.49 1.84 2ojeE1 ILE 7 HG13 0.15 -0.11 -0.18 -0.04 1.21 1.03 2ojeE1 ILE 7 HG23 0.19 0.00 -0.13 -0.04 0.93 0.95 2ojeE1 ILE 7 HD13 0.20 0.01 -0.04 -0.04 0.88 1.01 2ojeE1 ILE 8 H -0.08 0.73 0.34 -0.55 8.25 8.69 2ojeE1 ILE 8 HA -0.17 0.22 1.12 -0.75 4.18 4.59 2ojeE1 ILE 8 HB -0.12 -0.03 0.06 -0.04 1.89 1.76 2ojeE1 ILE 8 HG12 -0.08 0.06 -0.13 -0.04 1.49 1.30 2ojeE1 ILE 8 HG13 -0.08 -0.11 -0.42 -0.04 1.21 0.56 2ojeE1 ILE 8 HG23 -0.15 -0.00 -0.32 -0.04 0.93 0.41 2ojeE1 ILE 8 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.65 2ojeE1 GLN 9 H -0.34 0.25 0.14 -0.55 8.47 7.97 2ojeE1 GLN 9 HA -1.11 0.14 0.87 -0.75 4.36 3.51 2ojeE1 GLN 9 HB2 -0.96 -0.01 0.06 -0.04 2.15 1.20 2ojeE1 GLN 9 HB3 -0.38 0.01 0.21 -0.04 2.02 1.81 2ojeE1 GLN 9 HG2 -0.61 0.03 -0.23 -0.04 2.40 1.56 2ojeE1 GLN 9 HG3 -0.79 0.01 0.01 -0.04 2.39 1.58 2ojeE1 GLN 9 HE21 0.20 -0.01 -0.04 -0.04 6.97 7.08 2ojeE1 GLN 9 HE22 -0.15 0.01 -0.09 -0.04 7.69 7.42 2ojeE1 ALA 10 H -0.42 0.28 0.15 -0.55 8.40 7.86 2ojeE1 ALA 10 HA -0.18 0.20 1.05 -0.75 4.34 4.65 2ojeE1 ALA 10 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.25 2ojeE1 GLU 11 H -0.07 0.28 0.22 -0.55 8.60 8.48 2ojeE1 GLU 11 HA -0.12 0.33 0.92 -0.75 4.29 4.67 2ojeE1 GLU 11 HB2 0.04 0.00 0.05 -0.04 2.09 2.14 2ojeE1 GLU 11 HB3 -0.13 -0.05 0.13 -0.04 1.99 1.90 2ojeE1 GLU 11 HG2 -0.18 -0.08 -0.16 -0.04 2.34 1.87 2ojeE1 GLU 11 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2ojeE1 PHE 12 H -0.19 0.36 0.39 -0.55 8.34 8.35 2ojeE1 PHE 12 HA 0.08 0.14 0.65 -0.75 4.62 4.73 2ojeE1 PHE 12 HB2 0.08 0.03 0.09 -0.04 3.15 3.31 2ojeE1 PHE 12 HB3 0.13 0.06 -0.21 -0.04 3.06 3.00 2ojeE1 PHE 12 HD2 0.09 0.03 -0.49 -0.04 7.28 6.87 2ojeE1 PHE 12 HE2 -0.17 0.03 -0.19 -0.04 7.38 7.00 2ojeE1 PHE 12 HZ -0.28 0.06 -0.09 -0.04 7.32 6.97 2ojeE1 TYR 13 H 0.36 0.31 0.17 -0.55 8.29 8.58 2ojeE1 TYR 13 HA 0.22 0.26 0.87 -0.75 4.56 5.16 2ojeE1 TYR 13 HB2 0.09 -0.06 -0.19 -0.04 3.06 2.87 2ojeE1 TYR 13 HB3 0.09 0.04 -0.04 -0.04 2.98 3.03 2ojeE1 TYR 13 HD2 0.06 -0.01 -0.15 -0.04 7.15 7.00 2ojeE1 TYR 13 HE2 0.05 0.00 -0.17 -0.04 6.85 6.69 2ojeE1 LEU 14 H -0.35 0.63 0.26 -0.55 8.37 8.36 2ojeE1 LEU 14 HA -0.03 0.22 1.09 -0.75 4.35 4.88 2ojeE1 LEU 14 HB2 -0.18 0.03 -0.07 -0.04 1.64 1.38 2ojeE1 LEU 14 HB3 -0.08 0.01 0.12 -0.04 1.64 1.64 2ojeE1 LEU 14 HG -0.04 -0.03 -0.47 -0.04 1.64 1.06 2ojeE1 LEU 14 HD13 -0.07 0.01 0.02 -0.04 0.93 0.84 2ojeE1 LEU 14 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 2ojeE1 ASN 15 H 0.00 0.29 0.20 -0.55 8.53 8.47 2ojeE1 ASN 15 HA 0.00 -0.03 0.84 -0.75 4.76 4.82 2ojeE1 ASN 15 HB2 0.04 0.08 0.08 -0.04 2.88 3.03 2ojeE1 ASN 15 HB3 0.03 0.06 -0.02 -0.04 2.79 2.83 2ojeE1 ASN 15 HD21 0.25 0.04 -0.08 -0.04 7.03 7.20 2ojeE1 ASN 15 HD22 0.10 -0.06 -0.01 -0.04 7.74 7.72 2ojeE1 PRO 16 HA 0.03 0.06 0.34 -0.51 4.44 4.35 2ojeE1 PRO 16 HB2 0.01 0.05 0.09 -0.04 2.28 2.38 2ojeE1 PRO 16 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 2ojeE1 PRO 16 HG2 -0.03 0.04 -0.08 -0.04 2.03 1.92 2ojeE1 PRO 16 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 2ojeE1 PRO 16 HD2 -0.11 0.11 0.32 -0.04 3.68 3.95 2ojeE1 PRO 16 HD3 -0.07 0.13 0.18 -0.04 3.65 3.85 2ojeE1 ASP 17 H -0.00 0.12 -0.23 -0.55 8.40 7.75 2ojeE1 ASP 17 HA 0.04 0.08 0.37 -0.75 4.63 4.36 2ojeE1 ASP 17 HB2 0.00 0.04 -0.03 -0.04 2.71 2.68 2ojeE1 ASP 17 HB3 0.06 0.02 -0.02 -0.04 2.70 2.72 2ojeE1 GLN 18 H -0.08 0.24 -0.01 -0.55 8.47 8.08 2ojeE1 GLN 18 HA -0.15 -0.03 0.24 -0.75 4.36 3.66 2ojeE1 GLN 18 HB2 0.05 0.24 0.19 -0.04 2.15 2.59 2ojeE1 GLN 18 HB3 0.14 -0.07 0.18 -0.04 2.02 2.23 2ojeE1 GLN 18 HG2 0.13 -0.08 -0.08 -0.04 2.40 2.33 2ojeE1 GLN 18 HG3 0.06 0.26 -0.28 -0.04 2.39 2.39 2ojeE1 GLN 18 HE21 0.08 -0.04 -0.01 -0.04 6.97 6.96 2ojeE1 GLN 18 HE22 0.12 -0.02 -0.03 -0.04 7.69 7.73 2ojeE1 SER 19 H -0.29 0.27 0.07 -0.55 8.46 7.96 2ojeE1 SER 19 HA -0.04 0.20 0.92 -0.75 4.49 4.82 2ojeE1 SER 19 HB2 0.03 -0.07 0.05 -0.04 3.95 3.91 2ojeE1 SER 19 HB3 0.08 0.06 0.01 -0.04 3.93 4.04 2ojeE1 GLY 20 H 0.00 0.21 0.21 -0.55 8.43 8.31 2ojeE1 GLY 20 HA2 -0.06 0.34 1.12 -0.51 4.01 4.91 2ojeE1 GLY 20 HA3 0.12 -0.03 0.38 -0.51 4.01 3.97 2ojeE1 GLU 21 H -0.31 0.42 0.38 -0.55 8.60 8.54 2ojeE1 GLU 21 HA -0.12 0.12 0.74 -0.75 4.29 4.28 2ojeE1 GLU 21 HB2 -0.90 0.08 -0.24 -0.04 2.09 0.99 2ojeE1 GLU 21 HB3 -1.05 -0.05 0.05 -0.04 1.99 0.89 2ojeE1 GLU 21 HG2 -0.09 -0.01 0.01 -0.04 2.34 2.21 2ojeE1 GLU 21 HG3 -0.10 0.00 0.15 -0.04 2.34 2.35 2ojeE1 PHE 22 H 0.15 0.29 0.21 -0.55 8.34 8.44 2ojeE1 PHE 22 HA -0.00 0.29 0.80 -0.75 4.62 4.95 2ojeE1 PHE 22 HB2 0.08 0.03 -0.05 -0.04 3.15 3.16 2ojeE1 PHE 22 HB3 0.12 -0.08 0.16 -0.04 3.06 3.22 2ojeE1 PHE 22 HD2 0.13 0.00 -0.02 -0.04 7.28 7.35 2ojeE1 PHE 22 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 2ojeE1 PHE 22 HZ 0.41 -0.00 -0.08 -0.04 7.32 7.61 2ojeE1 PHE 24 HA -0.32 0.07 0.48 -0.75 4.62 4.09 2ojeE1 PHE 24 HB2 -1.52 -0.05 0.09 -0.04 3.15 1.63 2ojeE1 PHE 24 HB3 -0.32 -0.03 -0.07 -0.04 3.06 2.60 2ojeE1 PHE 24 HD2 -0.29 -0.00 -0.10 -0.04 7.28 6.85 2ojeE1 PHE 24 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 2ojeE1 PHE 24 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 2ojeE1 ASP 25 H -0.17 0.57 0.35 -0.55 8.40 8.60 2ojeE1 ASP 25 HA 0.06 0.20 0.94 -0.75 4.63 5.07 2ojeE1 ASP 25 HB2 -0.06 0.07 -0.07 -0.04 2.71 2.61 2ojeE1 ASP 25 HB3 -0.07 -0.13 0.16 -0.04 2.70 2.61 2ojeE1 PHE 26 H 0.20 0.93 0.27 -0.55 8.34 9.19 2ojeE1 PHE 26 HA 0.02 0.26 1.22 -0.75 4.62 5.37 2ojeE1 PHE 26 HB2 0.03 -0.03 -0.04 -0.04 3.15 3.06 2ojeE1 PHE 26 HB3 0.03 0.05 0.11 -0.04 3.06 3.22 2ojeE1 PHE 26 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 2ojeE1 PHE 26 HE2 -0.10 -0.00 -0.06 -0.04 7.38 7.18 2ojeE1 PHE 26 HZ -0.52 0.01 -0.04 -0.04 7.32 6.73 2ojeE1 ASP 27 H -0.37 0.63 0.30 -0.55 8.40 8.41 2ojeE1 ASP 27 HA -0.19 0.01 0.37 -0.75 4.63 4.07 2ojeE1 ASP 27 HB2 -0.31 0.10 -0.17 -0.04 2.71 2.29 2ojeE1 ASP 27 HB3 -0.08 0.03 0.28 -0.04 2.70 2.88 2ojeE1 GLY 28 H -0.02 0.05 -0.44 -0.55 8.43 7.47 2ojeE1 GLY 28 HA2 0.04 0.00 0.24 -0.51 4.01 3.79 2ojeE1 GLY 28 HA3 0.05 0.19 0.67 -0.51 4.01 4.42 2ojeE1 ASP 29 H 0.13 0.53 -0.32 -0.55 8.40 8.19 2ojeE1 ASP 29 HA 0.09 0.14 0.81 -0.75 4.63 4.91 2ojeE1 ASP 29 HB2 0.21 0.07 0.06 -0.04 2.71 3.01 2ojeE1 ASP 29 HB3 0.15 0.03 0.02 -0.04 2.70 2.85 2ojeE1 GLU 30 H 0.11 0.12 0.15 -0.55 8.60 8.43 2ojeE1 GLU 30 HA 0.10 0.18 0.70 -0.75 4.29 4.52 2ojeE1 GLU 30 HB2 0.10 0.04 0.05 -0.04 2.09 2.24 2ojeE1 GLU 30 HB3 0.13 -0.06 0.12 -0.04 1.99 2.14 2ojeE1 GLU 30 HG2 0.16 -0.09 -0.47 -0.04 2.34 1.90 2ojeE1 GLU 30 HG3 0.08 0.25 -0.01 -0.04 2.34 2.62 2ojeE1 ILE 31 H 0.08 0.75 0.41 -0.55 8.25 8.95 2ojeE1 ILE 31 HA 0.37 0.07 0.69 -0.75 4.18 4.56 2ojeE1 ILE 31 HB 0.10 0.06 0.09 -0.04 1.89 2.10 2ojeE1 ILE 31 HG12 0.09 0.01 -0.07 -0.04 1.49 1.47 2ojeE1 ILE 31 HG13 0.17 0.02 -0.15 -0.04 1.21 1.22 2ojeE1 ILE 31 HG23 0.38 -0.02 -0.10 -0.04 0.93 1.14 2ojeE1 ILE 31 HD13 0.18 -0.01 -0.13 -0.04 0.88 0.88 2ojeE1 PHE 32 H -0.15 0.51 0.36 -0.55 8.34 8.50 2ojeE1 PHE 32 HA -0.05 0.07 0.61 -0.75 4.62 4.50 2ojeE1 PHE 32 HB2 -0.88 0.03 -0.04 -0.04 3.15 2.23 2ojeE1 PHE 32 HB3 -0.68 0.01 -0.20 -0.04 3.06 2.15 2ojeE1 PHE 32 HD2 -0.23 -0.01 -0.32 -0.04 7.28 6.68 2ojeE1 PHE 32 HE2 -0.59 -0.04 -0.19 -0.04 7.38 6.53 2ojeE1 PHE 32 HZ -1.71 -0.04 -0.12 -0.04 7.32 5.41 2ojeE1 HIS 33 H -0.13 0.59 0.43 -0.55 8.41 8.75 2ojeE1 HIS 33 HA 0.08 0.27 0.94 -0.75 4.63 5.16 2ojeE1 HIS 33 HB2 0.06 0.05 0.19 -0.04 3.26 3.52 2ojeE1 HIS 33 HB3 0.02 0.05 -0.15 -0.04 3.20 3.07 2ojeE1 HIS 33 HD2 0.06 0.03 -0.54 -0.04 6.97 6.46 2ojeE1 HIS 33 HE1 0.03 0.03 -0.07 -0.04 7.75 7.71 2ojeE1 VAL 34 H 0.34 0.53 0.26 -0.55 8.24 8.82 2ojeE1 VAL 34 HA 0.05 0.18 0.92 -0.75 4.13 4.52 2ojeE1 VAL 34 HB 0.18 -0.00 0.16 -0.04 2.12 2.41 2ojeE1 VAL 34 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.74 2ojeE1 VAL 34 HG23 0.20 -0.02 -0.14 -0.04 0.95 0.94 2ojeE1 ASP 35 H 0.04 0.57 0.21 -0.55 8.40 8.66 2ojeE1 ASP 35 HA 0.18 0.18 0.40 -0.75 4.63 4.63 2ojeE1 ASP 35 HB2 0.08 0.09 0.10 -0.04 2.71 2.94 2ojeE1 ASP 35 HB3 0.05 -0.12 0.11 -0.04 2.70 2.70 2ojeE1 ALA 37 HA 0.04 0.03 0.34 -0.75 4.34 3.99 2ojeE1 ALA 37 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 2ojeE1 LYS 38 H 0.04 0.10 -0.51 -0.55 8.42 7.49 2ojeE1 LYS 38 HA 0.02 0.14 0.63 -0.75 4.32 4.36 2ojeE1 LYS 38 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.78 2ojeE1 LYS 38 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2ojeE1 LYS 38 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 2ojeE1 LYS 38 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.35 2ojeE1 LYS 38 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.65 2ojeE1 LYS 38 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 2ojeE1 LYS 38 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2ojeE1 LYS 38 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2ojeE1 LYS 39 H 0.03 0.32 0.40 -0.55 8.42 8.60 2ojeE1 LYS 39 HA 0.01 0.03 0.27 -0.75 4.32 3.88 2ojeE1 LYS 39 HB2 0.00 0.04 -0.18 -0.04 1.87 1.70 2ojeE1 LYS 39 HB3 -0.01 0.16 0.10 -0.04 1.79 2.00 2ojeE1 LYS 39 HG2 -0.04 -0.09 -0.15 -0.04 1.46 1.14 2ojeE1 LYS 39 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.34 2ojeE1 LYS 39 HD2 -0.05 -0.07 -0.03 -0.04 1.69 1.50 2ojeE1 LYS 39 HD3 -0.03 0.07 0.01 -0.04 1.68 1.70 2ojeE1 LYS 39 HE2 -0.04 0.16 0.27 -0.04 2.99 3.34 2ojeE1 LYS 39 HE3 -0.07 -0.24 -0.04 -0.04 2.99 2.60 2ojeE1 GLU 40 H 0.00 0.29 0.05 -0.55 8.60 8.40 2ojeE1 GLU 40 HA -0.04 -0.02 0.66 -0.75 4.29 4.13 2ojeE1 GLU 40 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 2ojeE1 GLU 40 HB3 -0.02 0.21 -0.15 -0.04 1.99 2.00 2ojeE1 GLU 40 HG2 0.00 -0.10 -0.32 -0.04 2.34 1.89 2ojeE1 GLU 40 HG3 -0.01 -0.03 -0.13 -0.04 2.34 2.12 2ojeE1 THR 41 H -0.07 0.09 0.20 -0.55 8.28 7.95 2ojeE1 THR 41 HA -0.14 0.14 0.56 -0.75 4.39 4.19 2ojeE1 THR 41 HB -0.15 0.00 0.17 -0.04 4.32 4.30 2ojeE1 THR 41 HG23 -1.16 -0.00 -0.24 -0.04 1.22 -0.22 2ojeE1 VAL 42 H -0.38 0.75 0.46 -0.55 8.24 8.53 2ojeE1 VAL 42 HA -0.12 0.11 0.93 -0.75 4.13 4.30 2ojeE1 VAL 42 HB -0.08 0.02 0.07 -0.04 2.12 2.08 2ojeE1 VAL 42 HG13 -0.32 0.07 0.00 -0.04 0.97 0.67 2ojeE1 VAL 42 HG23 -0.19 0.01 -0.12 -0.04 0.95 0.60 2ojeE1 TRP 43 H 0.22 0.13 0.11 -0.55 7.97 7.88 2ojeE1 TRP 43 HA 0.23 0.18 0.83 -0.75 4.62 5.11 2ojeE1 TRP 43 HB2 0.04 -0.05 -0.08 -0.04 3.23 3.10 2ojeE1 TRP 43 HB3 0.24 0.04 0.06 -0.04 3.23 3.53 2ojeE1 TRP 43 HD1 -0.02 0.02 0.05 -0.04 7.22 7.23 2ojeE1 TRP 43 HE1 -0.07 0.04 -0.00 -0.04 10.20 10.12 2ojeE1 TRP 43 HE3 0.34 0.13 -0.09 -0.04 7.59 7.93 2ojeE1 TRP 43 HZ2 -0.19 -0.13 -0.13 -0.04 7.44 6.95 2ojeE1 TRP 43 HZ3 0.05 -0.01 -0.19 -0.04 7.13 6.94 2ojeE1 TRP 43 HH2 -0.29 0.00 -0.39 -0.04 7.19 6.48 2ojeE1 ARG 44 H 0.45 0.67 0.15 -0.55 8.46 9.18 2ojeE1 ARG 44 HA 0.12 0.07 0.37 -0.75 4.34 4.15 2ojeE1 ARG 44 HB2 0.23 -0.06 -0.19 -0.04 1.90 1.84 2ojeE1 ARG 44 HB3 0.27 0.10 0.07 -0.04 1.80 2.20 2ojeE1 ARG 44 HG2 0.10 0.02 0.05 -0.04 1.67 1.81 2ojeE1 ARG 44 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2ojeE1 ARG 44 HD2 0.08 0.03 0.05 -0.04 3.22 3.34 2ojeE1 ARG 44 HD3 0.12 -0.04 0.01 -0.04 3.22 3.26 2ojeE1 LEU 45 H -0.07 0.15 -0.26 -0.55 8.37 7.65 2ojeE1 LEU 45 HA -0.20 0.18 0.70 -0.75 4.35 4.28 2ojeE1 LEU 45 HB2 -1.56 -0.08 0.11 -0.04 1.64 0.07 2ojeE1 LEU 45 HB3 -0.45 -0.05 0.05 -0.04 1.64 1.15 2ojeE1 LEU 45 HG -0.43 0.02 -0.33 -0.04 1.64 0.86 2ojeE1 LEU 45 HD13 -0.39 0.00 -0.03 -0.04 0.93 0.47 2ojeE1 LEU 45 HD23 -0.18 0.08 0.04 -0.04 0.89 0.79 2ojeE1 GLU 46 H -0.09 0.25 0.07 -0.55 8.60 8.29 2ojeE1 GLU 46 HA -0.00 0.06 0.33 -0.75 4.29 3.93 2ojeE1 GLU 46 HB2 -0.08 -0.02 0.08 -0.04 2.09 2.03 2ojeE1 GLU 46 HB3 -0.06 0.04 0.03 -0.04 1.99 1.96 2ojeE1 GLU 46 HG2 -0.00 0.04 0.07 -0.04 2.34 2.41 2ojeE1 GLU 46 HG3 -0.04 0.00 0.11 -0.04 2.34 2.37 2ojeE1 GLU 47 H -0.13 0.07 -0.33 -0.55 8.60 7.66 2ojeE1 GLU 47 HA -0.13 0.06 0.35 -0.75 4.29 3.82 2ojeE1 GLU 47 HB2 0.18 0.07 -0.09 -0.04 2.09 2.21 2ojeE1 GLU 47 HB3 0.08 0.04 0.05 -0.04 1.99 2.12 2ojeE1 GLU 47 HG2 -0.08 0.01 0.02 -0.04 2.34 2.25 2ojeE1 GLU 47 HG3 -0.20 -0.14 -0.11 -0.04 2.34 1.85 2ojeE1 PHE 48 H -0.09 0.47 -0.17 -0.55 8.34 7.99 2ojeE1 PHE 48 HA -0.01 0.03 0.33 -0.75 4.62 4.21 2ojeE1 PHE 48 HB2 0.13 0.04 0.13 -0.04 3.15 3.41 2ojeE1 PHE 48 HB3 0.01 -0.01 -0.00 -0.04 3.06 3.02 2ojeE1 PHE 48 HD2 0.24 0.07 0.07 -0.04 7.28 7.61 2ojeE1 PHE 48 HE2 0.08 0.08 0.03 -0.04 7.38 7.53 2ojeE1 PHE 48 HZ 0.04 0.02 -0.02 -0.04 7.32 7.33 2ojeE1 GLY 49 H -0.50 0.36 -0.19 -0.55 8.43 7.56 2ojeE1 GLY 49 HA2 -1.87 0.12 0.50 -0.51 4.01 2.25 2ojeE1 GLY 49 HA3 -0.86 0.00 0.36 -0.51 4.01 3.01 2ojeE1 ARG 50 H -0.54 0.45 -0.30 -0.55 8.46 7.52 2ojeE1 ARG 50 HA -0.42 0.08 0.59 -0.75 4.34 3.83 2ojeE1 ARG 50 HB2 -0.87 0.20 0.17 -0.04 1.90 1.35 2ojeE1 ARG 50 HB3 -0.83 -0.05 0.19 -0.04 1.80 1.07 2ojeE1 ARG 50 HG2 -0.29 -0.03 0.04 -0.04 1.67 1.36 2ojeE1 ARG 50 HG3 -0.30 -0.02 -0.05 -0.04 1.67 1.26 2ojeE1 ARG 50 HD2 -0.18 -0.04 -0.03 -0.04 3.22 2.94 2ojeE1 ARG 50 HD3 -0.24 0.00 -0.08 -0.04 3.22 2.86 2ojeE1 PHE 51 H -0.43 0.17 -0.46 -0.55 8.34 7.07 2ojeE1 PHE 51 HA -0.13 0.14 0.82 -0.75 4.62 4.69 2ojeE1 PHE 51 HB2 -0.18 0.04 -0.03 -0.04 3.15 2.95 2ojeE1 PHE 51 HB3 -0.12 -0.07 0.09 -0.04 3.06 2.93 2ojeE1 PHE 51 HD2 -0.07 -0.02 -0.04 -0.04 7.28 7.11 2ojeE1 PHE 51 HE2 -0.03 -0.09 -0.06 -0.04 7.38 7.16 2ojeE1 PHE 51 HZ -0.04 -0.06 -0.03 -0.04 7.32 7.15 2ojeE1 ALA 52 H -0.41 0.23 0.18 -0.55 8.40 7.86 2ojeE1 ALA 52 HA -0.05 0.11 0.71 -0.75 4.34 4.35 2ojeE1 ALA 52 HB3 -0.12 0.02 -0.03 -0.04 1.41 1.23 2ojeE1 SER 53 H 0.10 0.25 0.21 -0.55 8.46 8.47 2ojeE1 SER 53 HA 0.45 0.18 0.76 -0.75 4.49 5.13 2ojeE1 SER 53 HB2 0.08 -0.06 0.09 -0.04 3.95 4.02 2ojeE1 SER 53 HB3 0.03 0.12 -0.19 -0.04 3.93 3.85 2ojeE1 PHE 54 H 0.11 0.30 0.16 -0.55 8.34 8.36 2ojeE1 PHE 54 HA -0.12 0.11 0.56 -0.75 4.62 4.41 2ojeE1 PHE 54 HB2 -0.66 0.16 -0.21 -0.04 3.15 2.40 2ojeE1 PHE 54 HB3 -0.70 -0.04 -0.11 -0.04 3.06 2.17 2ojeE1 PHE 54 HD2 -0.19 0.00 -0.12 -0.04 7.28 6.93 2ojeE1 PHE 54 HE2 -0.19 -0.01 -0.09 -0.04 7.38 7.05 2ojeE1 PHE 54 HZ -0.21 -0.01 -0.12 -0.04 7.32 6.94 2ojeE1 GLU 55 H -0.74 0.21 0.08 -0.55 8.60 7.61 2ojeE1 GLU 55 HA -0.31 0.14 0.66 -0.75 4.29 4.03 2ojeE1 GLU 55 HB2 -0.27 0.09 0.13 -0.04 2.09 2.00 2ojeE1 GLU 55 HB3 -0.46 -0.05 0.22 -0.04 1.99 1.66 2ojeE1 GLU 55 HG2 -0.17 0.07 0.03 -0.04 2.34 2.23 2ojeE1 GLU 55 HG3 -0.22 -0.18 -0.01 -0.04 2.34 1.88 2ojeE1 ALA 56 H -0.26 0.32 0.24 -0.55 8.40 8.16 2ojeE1 ALA 56 HA -0.23 0.05 0.25 -0.75 4.34 3.66 2ojeE1 ALA 56 HB3 -0.10 0.01 -0.05 -0.04 1.41 1.23 2ojeE1 GLN 57 H -0.21 0.09 -0.29 -0.55 8.47 7.51 2ojeE1 GLN 57 HA -0.10 0.11 0.35 -0.75 4.36 3.96 2ojeE1 GLN 57 HB2 -0.10 0.06 0.08 -0.04 2.15 2.15 2ojeE1 GLN 57 HB3 -0.14 -0.04 0.01 -0.04 2.02 1.80 2ojeE1 GLN 57 HG2 -0.07 0.03 -0.03 -0.04 2.40 2.29 2ojeE1 GLN 57 HG3 -0.08 -0.01 -0.20 -0.04 2.39 2.07 2ojeE1 GLN 57 HE21 -0.03 0.05 -0.00 -0.04 6.97 6.94 2ojeE1 GLN 57 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.59 2ojeE1 GLY 58 H -0.34 0.43 -0.28 -0.55 8.43 7.69 2ojeE1 GLY 58 HA2 -0.09 0.06 0.43 -0.51 4.01 3.89 2ojeE1 GLY 58 HA3 -0.18 0.07 0.29 -0.51 4.01 3.68 2ojeE1 ALA 59 H -0.33 0.32 -0.19 -0.55 8.40 7.66 2ojeE1 ALA 59 HA -0.52 0.03 0.42 -0.75 4.34 3.52 2ojeE1 ALA 59 HB3 -0.52 0.05 0.06 -0.04 1.41 0.95 2ojeE1 LEU 60 H -0.11 0.37 -0.19 -0.55 8.37 7.90 2ojeE1 LEU 60 HA 0.01 0.03 0.30 -0.75 4.35 3.94 2ojeE1 LEU 60 HB2 -0.03 -0.00 0.05 -0.04 1.64 1.61 2ojeE1 LEU 60 HB3 -0.05 0.17 0.14 -0.04 1.64 1.87 2ojeE1 LEU 60 HG -0.01 -0.00 -0.23 -0.04 1.64 1.36 2ojeE1 LEU 60 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2ojeE1 LEU 60 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 2ojeE1 ALA 61 H -0.03 0.37 -0.31 -0.55 8.40 7.88 2ojeE1 ALA 61 HA 0.00 0.02 0.38 -0.75 4.34 3.99 2ojeE1 ALA 61 HB3 0.00 0.05 0.11 -0.04 1.41 1.54 2ojeE1 ASN 62 H 0.07 0.46 -0.09 -0.55 8.53 8.43 2ojeE1 ASN 62 HA 0.09 0.02 0.48 -0.75 4.76 4.60 2ojeE1 ASN 62 HB2 0.29 0.08 0.20 -0.04 2.88 3.41 2ojeE1 ASN 62 HB3 0.26 -0.01 -0.02 -0.04 2.79 2.98 2ojeE1 ASN 62 HD21 0.19 -0.01 -0.01 -0.04 7.03 7.16 2ojeE1 ASN 62 HD22 0.26 0.01 -0.02 -0.04 7.74 7.95 2ojeE1 ILE 63 H 0.12 0.74 -0.03 -0.55 8.25 8.53 2ojeE1 ILE 63 HA 0.11 0.00 0.38 -0.75 4.18 3.92 2ojeE1 ILE 63 HB 0.09 0.10 0.03 -0.04 1.89 2.07 2ojeE1 ILE 63 HG12 0.24 0.10 -0.03 -0.04 1.49 1.76 2ojeE1 ILE 63 HG13 0.16 -0.03 -0.15 -0.04 1.21 1.15 2ojeE1 ILE 63 HG23 0.18 -0.00 -0.11 -0.04 0.93 0.95 2ojeE1 ILE 63 HD13 0.17 0.03 -0.08 -0.04 0.88 0.95 2ojeE1 ALA 64 H 0.02 0.48 -0.41 -0.55 8.40 7.94 2ojeE1 ALA 64 HA -0.06 0.01 0.40 -0.75 4.34 3.93 2ojeE1 ALA 64 HB3 -0.01 0.06 0.11 -0.04 1.41 1.53 2ojeE1 VAL 65 H 0.00 0.42 -0.12 -0.55 8.24 7.99 2ojeE1 VAL 65 HA -0.03 0.03 0.49 -0.75 4.13 3.87 2ojeE1 VAL 65 HB 0.02 0.11 0.18 -0.04 2.12 2.40 2ojeE1 VAL 65 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2ojeE1 VAL 65 HG23 0.01 0.04 0.05 -0.04 0.95 1.00 2ojeE1 ASP 66 H 0.00 0.64 -0.05 -0.55 8.40 8.45 2ojeE1 ASP 66 HA 0.01 0.00 0.34 -0.75 4.63 4.23 2ojeE1 ASP 66 HB2 0.04 0.10 0.12 -0.04 2.71 2.92 2ojeE1 ASP 66 HB3 0.10 -0.04 -0.10 -0.04 2.70 2.62 2ojeE1 LYS 67 H -0.25 0.54 -0.33 -0.55 8.42 7.82 2ojeE1 LYS 67 HA -0.65 -0.01 0.33 -0.75 4.32 3.23 2ojeE1 LYS 67 HB2 -0.90 0.08 0.09 -0.04 1.87 1.11 2ojeE1 LYS 67 HB3 -0.32 0.14 0.11 -0.04 1.79 1.68 2ojeE1 LYS 67 HG2 -0.25 -0.03 -0.18 -0.04 1.46 0.96 2ojeE1 LYS 67 HG3 -1.02 -0.05 -0.03 -0.04 1.46 0.31 2ojeE1 LYS 67 HD2 -0.21 0.01 -0.03 -0.04 1.69 1.42 2ojeE1 LYS 67 HD3 -0.14 0.01 -0.03 -0.04 1.68 1.48 2ojeE1 LYS 67 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2ojeE1 LYS 67 HE3 0.18 -0.01 -0.05 -0.04 2.99 3.07 2ojeE1 ALA 68 H -0.12 0.36 -0.17 -0.55 8.40 7.92 2ojeE1 ALA 68 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 2ojeE1 ALA 68 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2ojeE1 ASN 69 H -0.04 0.55 -0.21 -0.55 8.53 8.28 2ojeE1 ASN 69 HA -0.02 -0.03 0.49 -0.75 4.76 4.45 2ojeE1 ASN 69 HB2 -0.00 0.11 0.16 -0.04 2.88 3.11 2ojeE1 ASN 69 HB3 0.00 -0.03 -0.01 -0.04 2.79 2.71 2ojeE1 ASN 69 HD21 0.01 -0.06 -0.07 -0.04 7.03 6.87 2ojeE1 ASN 69 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 2ojeE1 LEU 70 H -0.00 0.65 -0.02 -0.55 8.37 8.45 2ojeE1 LEU 70 HA 0.03 0.00 0.37 -0.75 4.35 3.99 2ojeE1 LEU 70 HB2 0.14 -0.02 0.12 -0.04 1.64 1.84 2ojeE1 LEU 70 HB3 0.10 0.09 0.13 -0.04 1.64 1.92 2ojeE1 LEU 70 HG 0.06 0.01 -0.17 -0.04 1.64 1.50 2ojeE1 LEU 70 HD13 0.05 0.01 0.13 -0.04 0.93 1.08 2ojeE1 LEU 70 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 2ojeE1 GLU 71 H -0.01 0.32 -0.34 -0.55 8.60 8.02 2ojeE1 GLU 71 HA -0.03 0.00 0.41 -0.75 4.29 3.91 2ojeE1 GLU 71 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 2ojeE1 GLU 71 HB3 -0.02 0.09 0.10 -0.04 1.99 2.11 2ojeE1 GLU 71 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 2ojeE1 GLU 71 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2ojeE1 ILE 72 H -0.03 0.41 -0.07 -0.55 8.25 8.01 2ojeE1 ILE 72 HA -0.04 -0.06 0.31 -0.75 4.18 3.65 2ojeE1 ILE 72 HB -0.02 0.19 0.24 -0.04 1.89 2.25 2ojeE1 ILE 72 HG12 -0.02 -0.09 0.06 -0.04 1.49 1.40 2ojeE1 ILE 72 HG13 -0.02 0.35 0.17 -0.04 1.21 1.66 2ojeE1 ILE 72 HG23 -0.02 -0.04 0.10 -0.04 0.93 0.94 2ojeE1 ILE 72 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.78 2ojeE1 THR 74 HA -0.13 -0.04 0.31 -0.75 4.39 3.77 2ojeE1 THR 74 HB -0.24 0.03 0.11 -0.04 4.32 4.18 2ojeE1 THR 74 HG23 -0.31 -0.03 -0.11 -0.04 1.22 0.73 2ojeE1 LYS 75 H -0.25 0.68 -0.55 -0.55 8.42 7.75 2ojeE1 LYS 75 HA -0.69 -0.04 0.49 -0.75 4.32 3.32 2ojeE1 LYS 75 HB2 -0.16 0.28 0.18 -0.04 1.87 2.13 2ojeE1 LYS 75 HB3 -0.08 -0.00 0.17 -0.04 1.79 1.84 2ojeE1 LYS 75 HG2 0.08 -0.05 0.04 -0.04 1.46 1.48 2ojeE1 LYS 75 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2ojeE1 LYS 75 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2ojeE1 LYS 75 HD3 0.07 -0.06 0.00 -0.04 1.68 1.66 2ojeE1 LYS 75 HE2 -0.04 0.20 -0.03 -0.04 2.99 3.08 2ojeE1 LYS 75 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2ojeE1 ARG 76 H -0.08 0.77 0.36 -0.55 8.46 8.95 2ojeE1 ARG 76 HA -0.02 -0.02 0.38 -0.75 4.34 3.93 2ojeE1 ARG 76 HB2 -0.03 0.06 0.18 -0.04 1.90 2.07 2ojeE1 ARG 76 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.72 2ojeE1 ARG 76 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 2ojeE1 ARG 76 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 2ojeE1 ARG 76 HD2 -0.01 0.02 -0.07 -0.04 3.22 3.12 2ojeE1 ARG 76 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.12 2ojeE1 SER 77 H -0.09 0.20 -0.76 -0.55 8.46 7.26 2ojeE1 SER 77 HA -0.01 0.09 0.59 -0.75 4.49 4.40 2ojeE1 SER 77 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.98 2ojeE1 SER 77 HB3 -0.04 -0.00 -0.01 -0.04 3.93 3.84 2ojeE1 ASN 78 H -0.02 0.85 -0.22 -0.55 8.53 8.60 2ojeE1 ASN 78 HA 0.20 0.01 0.40 -0.75 4.76 4.61 2ojeE1 ASN 78 HB2 0.05 -0.03 -0.40 -0.04 2.88 2.46 2ojeE1 ASN 78 HB3 0.07 0.01 0.27 -0.04 2.79 3.11 2ojeE1 ASN 78 HD21 0.05 -0.07 0.03 -0.04 7.03 6.99 2ojeE1 ASN 78 HD22 0.06 0.02 0.07 -0.04 7.74 7.85 2ojeE1 TYR 79 H -0.20 0.60 0.07 -0.55 8.29 8.22 2ojeE1 TYR 79 HA -0.01 0.04 0.21 -0.75 4.56 4.06 2ojeE1 TYR 79 HB2 -0.01 0.08 -0.05 -0.04 3.06 3.04 2ojeE1 TYR 79 HB3 -0.01 -0.05 0.11 -0.04 2.98 2.98 2ojeE1 TYR 79 HD2 -0.01 -0.06 -0.17 -0.04 7.15 6.88 2ojeE1 TYR 79 HE2 -0.00 -0.02 -0.01 -0.04 6.85 6.77 2ojeE1 THR 80 H 0.01 0.12 -0.26 -0.55 8.28 7.60 2ojeE1 THR 80 HA 0.03 0.11 0.59 -0.75 4.39 4.37 2ojeE1 THR 80 HB 0.00 -0.10 0.12 -0.04 4.32 4.30 2ojeE1 THR 80 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 2ojeE1 PRO 81 HA -0.01 0.02 0.53 -0.51 4.44 4.47 2ojeE1 PRO 81 HB2 -0.04 0.06 0.05 -0.04 2.28 2.32 2ojeE1 PRO 81 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 2ojeE1 PRO 81 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 2ojeE1 PRO 81 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.05 2ojeE1 PRO 81 HD2 0.01 0.02 0.27 -0.04 3.68 3.94 2ojeE1 PRO 81 HD3 0.02 0.36 0.35 -0.04 3.65 4.34 2ojeE1 ILE 82 H -0.02 0.06 0.16 -0.55 8.25 7.89 2ojeE1 ILE 82 HA 0.01 0.10 0.47 -0.75 4.18 4.01 2ojeE1 ILE 82 HB -0.00 0.02 0.10 -0.04 1.89 1.97 2ojeE1 ILE 82 HG12 0.04 0.12 -0.22 -0.04 1.49 1.39 2ojeE1 ILE 82 HG13 0.02 0.01 0.05 -0.04 1.21 1.25 2ojeE1 ILE 82 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2ojeE1 ILE 82 HD13 0.04 -0.01 -0.04 -0.04 0.88 0.82 2ojeE1 THR 83 H 0.02 0.14 0.10 -0.55 8.28 8.00 2ojeE1 THR 83 HA 0.02 0.13 0.81 -0.75 4.39 4.59 2ojeE1 THR 83 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 2ojeE1 THR 83 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 2ojeE1 ASN 84 H 0.06 0.11 0.10 -0.55 8.53 8.25 2ojeE1 ASN 84 HA 0.21 0.15 0.38 -0.75 4.76 4.74 2ojeE1 ASN 84 HB2 0.13 0.01 0.03 -0.04 2.88 3.02 2ojeE1 ASN 84 HB3 0.28 -0.10 -0.07 -0.04 2.79 2.87 2ojeE1 ASN 84 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.92 2ojeE1 ASN 84 HD22 0.08 0.07 -0.07 -0.04 7.74 7.77 2ojeE1 VAL 85 H 0.27 0.62 0.29 -0.55 8.24 8.87 2ojeE1 VAL 85 HA 0.08 0.17 0.89 -0.75 4.13 4.51 2ojeE1 VAL 85 HB 0.10 -0.16 0.14 -0.04 2.12 2.16 2ojeE1 VAL 85 HG13 0.04 0.05 -0.06 -0.04 0.97 0.96 2ojeE1 VAL 85 HG23 0.06 0.06 -0.15 -0.04 0.95 0.87 2ojeE1 PRO 86 HA -0.20 -0.09 0.34 -0.51 4.44 3.98 2ojeE1 PRO 86 HB2 -0.03 0.06 -0.07 -0.04 2.28 2.19 2ojeE1 PRO 86 HB3 0.03 0.18 -0.23 -0.04 2.02 1.97 2ojeE1 PRO 86 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 2ojeE1 PRO 86 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2ojeE1 PRO 86 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 2ojeE1 PRO 86 HD3 0.07 0.19 0.13 -0.04 3.65 4.00 2ojeE1 PRO 87 HA 0.04 0.41 0.40 -0.51 4.44 4.78 2ojeE1 PRO 87 HB2 -0.23 -0.06 -0.19 -0.04 2.28 1.76 2ojeE1 PRO 87 HB3 -0.68 0.01 -0.14 -0.04 2.02 1.16 2ojeE1 PRO 87 HG2 -0.22 -0.01 -0.08 -0.04 2.03 1.67 2ojeE1 PRO 87 HG3 -0.44 -0.01 -0.14 -0.04 2.03 1.40 2ojeE1 PRO 87 HD2 -0.22 0.04 0.09 -0.04 3.68 3.54 2ojeE1 PRO 87 HD3 -0.93 0.09 0.07 -0.04 3.65 2.84 2ojeE1 GLU 88 H 0.02 0.70 0.26 -0.55 8.60 9.04 2ojeE1 GLU 88 HA -0.03 0.11 0.78 -0.75 4.29 4.40 2ojeE1 GLU 88 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 2ojeE1 GLU 88 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.93 2ojeE1 GLU 88 HG2 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2ojeE1 GLU 88 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 2ojeE1 VAL 89 H -0.05 0.17 0.07 -0.55 8.24 7.88 2ojeE1 VAL 89 HA -0.04 0.39 0.97 -0.75 4.13 4.70 2ojeE1 VAL 89 HB -0.06 -0.05 0.02 -0.04 2.12 1.99 2ojeE1 VAL 89 HG13 -0.09 0.00 -0.17 -0.04 0.97 0.67 2ojeE1 VAL 89 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.63 2ojeE1 THR 90 H 0.06 0.46 0.35 -0.55 8.28 8.59 2ojeE1 THR 90 HA 0.05 0.12 0.76 -0.75 4.39 4.56 2ojeE1 THR 90 HB -0.07 -0.04 -0.07 -0.04 4.32 4.10 2ojeE1 THR 90 HG23 -0.05 0.01 0.04 -0.04 1.22 1.18 2ojeE1 VAL 91 H 0.14 0.23 0.17 -0.55 8.24 8.23 2ojeE1 VAL 91 HA 0.28 0.41 1.14 -0.75 4.13 5.20 2ojeE1 VAL 91 HB 0.22 0.04 0.01 -0.04 2.12 2.34 2ojeE1 VAL 91 HG13 0.21 -0.02 -0.29 -0.04 0.97 0.82 2ojeE1 VAL 91 HG23 0.11 -0.02 -0.24 -0.04 0.95 0.75 2ojeE1 LEU 92 H 0.33 0.59 0.36 -0.55 8.37 9.09 2ojeE1 LEU 92 HA 0.23 0.15 0.92 -0.75 4.35 4.89 2ojeE1 LEU 92 HB2 0.41 0.04 -0.05 -0.04 1.64 2.00 2ojeE1 LEU 92 HB3 0.20 0.00 0.14 -0.04 1.64 1.94 2ojeE1 LEU 92 HG 0.08 -0.09 -0.30 -0.04 1.64 1.29 2ojeE1 LEU 92 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 2ojeE1 LEU 92 HD23 0.08 0.03 -0.00 -0.04 0.89 0.95 2ojeE1 THR 93 H 0.15 0.12 0.17 -0.55 8.28 8.17 2ojeE1 THR 93 HA -0.07 0.26 0.94 -0.75 4.39 4.77 2ojeE1 THR 93 HB 0.07 -0.01 0.17 -0.04 4.32 4.51 2ojeE1 THR 93 HG23 -0.01 -0.02 -0.02 -0.04 1.22 1.13 2ojeE1 ASN 94 H 0.05 0.31 0.35 -0.55 8.53 8.69 2ojeE1 ASN 94 HA 0.10 0.07 0.44 -0.75 4.76 4.61 2ojeE1 ASN 94 HB2 0.04 -0.03 0.25 -0.04 2.88 3.10 2ojeE1 ASN 94 HB3 0.01 -0.00 0.11 -0.04 2.79 2.87 2ojeE1 ASN 94 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.94 2ojeE1 ASN 94 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 2ojeE1 SER 95 H 0.04 0.18 0.08 -0.55 8.46 8.22 2ojeE1 SER 95 HA 0.06 0.16 0.58 -0.75 4.49 4.53 2ojeE1 SER 95 HB2 0.03 0.03 0.11 -0.04 3.95 4.08 2ojeE1 SER 95 HB3 0.02 0.00 -0.14 -0.04 3.93 3.77 2ojeE1 PRO 96 HA 0.11 -0.04 0.44 -0.51 4.44 4.44 2ojeE1 PRO 96 HB2 0.06 0.08 -0.01 -0.04 2.28 2.36 2ojeE1 PRO 96 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 2ojeE1 PRO 96 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 2ojeE1 PRO 96 HG3 0.04 0.04 0.08 -0.04 2.03 2.15 2ojeE1 PRO 96 HD2 0.04 0.10 0.22 -0.04 3.68 4.00 2ojeE1 PRO 96 HD3 0.06 0.13 0.14 -0.04 3.65 3.94 2ojeE1 VAL 97 H 0.17 0.04 0.20 -0.55 8.24 8.11 2ojeE1 VAL 97 HA 0.06 0.17 0.60 -0.75 4.13 4.21 2ojeE1 VAL 97 HB 0.39 0.00 0.11 -0.04 2.12 2.58 2ojeE1 VAL 97 HG13 0.29 -0.02 0.06 -0.04 0.97 1.26 2ojeE1 VAL 97 HG23 0.29 -0.01 -0.14 -0.04 0.95 1.05 2ojeE1 GLU 98 H -0.00 0.34 0.16 -0.55 8.60 8.55 2ojeE1 GLU 98 HA 0.01 0.06 0.70 -0.75 4.29 4.30 2ojeE1 GLU 98 HB2 0.00 0.07 -0.25 -0.04 2.09 1.88 2ojeE1 GLU 98 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2ojeE1 GLU 98 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 2ojeE1 GLU 98 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2ojeE1 LEU 99 H -0.03 0.12 0.06 -0.55 8.37 7.97 2ojeE1 LEU 99 HA -0.04 -0.05 0.22 -0.75 4.35 3.72 2ojeE1 LEU 99 HB2 -0.05 -0.02 0.13 -0.04 1.64 1.66 2ojeE1 LEU 99 HB3 -0.03 0.05 0.02 -0.04 1.64 1.64 2ojeE1 LEU 99 HG -0.05 0.02 -0.00 -0.04 1.64 1.57 2ojeE1 LEU 99 HD13 -0.03 0.02 -0.04 -0.04 0.93 0.83 2ojeE1 LEU 99 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.68 2ojeE1 ARG 100 H -0.03 0.40 0.13 -0.55 8.46 8.41 2ojeE1 ARG 100 HA -0.04 0.03 0.32 -0.75 4.34 3.90 2ojeE1 ARG 100 HB2 -0.03 0.17 -0.05 -0.04 1.90 1.95 2ojeE1 ARG 100 HB3 -0.03 -0.03 0.17 -0.04 1.80 1.87 2ojeE1 ARG 100 HG2 -0.02 -0.13 -0.19 -0.04 1.67 1.29 2ojeE1 ARG 100 HG3 -0.02 -0.01 -0.10 -0.04 1.67 1.50 2ojeE1 ARG 100 HD2 -0.01 0.06 0.05 -0.04 3.22 3.28 2ojeE1 ARG 100 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 2ojeE1 GLU 101 H -0.07 0.50 -0.41 -0.55 8.60 8.08 2ojeE1 GLU 101 HA -0.07 0.13 0.83 -0.75 4.29 4.44 2ojeE1 GLU 101 HB2 -0.05 -0.04 -0.01 -0.04 2.09 1.96 2ojeE1 GLU 101 HB3 -0.06 0.03 0.17 -0.04 1.99 2.09 2ojeE1 GLU 101 HG2 -0.08 0.15 -0.15 -0.04 2.34 2.22 2ojeE1 GLU 101 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2ojeE1 PRO 102 HA -0.22 0.10 0.45 -0.51 4.44 4.25 2ojeE1 PRO 102 HB2 -0.09 -0.02 0.08 -0.04 2.28 2.21 2ojeE1 PRO 102 HB3 -0.11 0.01 0.08 -0.04 2.02 1.96 2ojeE1 PRO 102 HG2 -0.06 -0.01 0.09 -0.04 2.03 2.01 2ojeE1 PRO 102 HG3 -0.08 0.02 0.07 -0.04 2.03 2.00 2ojeE1 PRO 102 HD2 -0.07 0.04 0.24 -0.04 3.68 3.85 2ojeE1 PRO 102 HD3 -0.07 0.38 0.30 -0.04 3.65 4.21 2ojeE1 ASN 103 H -0.42 0.49 0.44 -0.55 8.53 8.49 2ojeE1 ASN 103 HA -0.18 0.09 0.62 -0.75 4.76 4.53 2ojeE1 ASN 103 HB2 -0.35 0.25 -0.11 -0.04 2.88 2.63 2ojeE1 ASN 103 HB3 -0.98 -0.07 -0.01 -0.04 2.79 1.69 2ojeE1 ASN 103 HD21 0.00 0.33 -0.07 -0.04 7.03 7.25 2ojeE1 ASN 103 HD22 -0.08 0.12 -0.04 -0.04 7.74 7.69 2ojeE1 VAL 104 H -0.03 0.10 0.26 -0.55 8.24 8.01 2ojeE1 VAL 104 HA 0.11 0.24 1.09 -0.75 4.13 4.81 2ojeE1 VAL 104 HB 0.04 -0.04 0.01 -0.04 2.12 2.09 2ojeE1 VAL 104 HG13 0.05 0.05 -0.20 -0.04 0.97 0.83 2ojeE1 VAL 104 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.65 2ojeE1 LEU 105 H -0.18 0.70 0.25 -0.55 8.37 8.58 2ojeE1 LEU 105 HA -0.33 0.16 0.85 -0.75 4.35 4.27 2ojeE1 LEU 105 HB2 -0.97 0.12 0.15 -0.04 1.64 0.91 2ojeE1 LEU 105 HB3 -0.59 0.01 -0.11 -0.04 1.64 0.90 2ojeE1 LEU 105 HG -2.29 -0.05 -0.17 -0.04 1.64 -0.91 2ojeE1 LEU 105 HD13 -1.31 0.00 -0.15 -0.04 0.93 -0.57 2ojeE1 LEU 105 HD23 -1.29 -0.00 -0.18 -0.04 0.89 -0.62 2ojeE1 ILE 106 H -0.02 0.85 0.36 -0.55 8.25 8.88 2ojeE1 ILE 106 HA -0.12 0.29 1.14 -0.75 4.18 4.73 2ojeE1 ILE 106 HB -0.06 -0.03 0.05 -0.04 1.89 1.81 2ojeE1 ILE 106 HG12 0.12 0.02 -0.24 -0.04 1.49 1.35 2ojeE1 ILE 106 HG13 0.05 -0.05 -0.46 -0.04 1.21 0.72 2ojeE1 ILE 106 HG23 -0.89 -0.01 -0.20 -0.04 0.93 -0.21 2ojeE1 ILE 106 HD13 0.14 0.01 -0.17 -0.04 0.88 0.82 2ojeE1 CYS 107 H -0.02 0.65 0.30 -0.55 8.50 8.88 2ojeE1 CYS 107 HA 0.05 0.30 1.05 -0.75 4.58 5.23 2ojeE1 CYS 107 HB2 -0.46 -0.04 -0.04 -0.04 2.97 2.39 2ojeE1 CYS 107 HB3 -0.31 -0.07 0.16 -0.04 2.97 2.72 2ojeE1 PHE 108 H 0.41 0.60 0.29 -0.55 8.34 9.09 2ojeE1 PHE 108 HA -0.39 0.17 0.86 -0.75 4.62 4.51 2ojeE1 PHE 108 HB2 -0.09 -0.04 0.17 -0.04 3.15 3.15 2ojeE1 PHE 108 HB3 -0.24 0.01 -0.01 -0.04 3.06 2.78 2ojeE1 PHE 108 HD2 0.03 0.11 -0.07 -0.04 7.28 7.31 2ojeE1 PHE 108 HE2 0.18 -0.03 -0.06 -0.04 7.38 7.43 2ojeE1 PHE 108 HZ 0.13 0.03 -0.10 -0.04 7.32 7.34 2ojeE1 ILE 109 H -0.17 0.70 0.30 -0.55 8.25 8.53 2ojeE1 ILE 109 HA -0.05 0.12 0.67 -0.75 4.18 4.16 2ojeE1 ILE 109 HB 0.03 -0.02 0.08 -0.04 1.89 1.95 2ojeE1 ILE 109 HG12 -0.19 -0.02 -0.36 -0.04 1.49 0.88 2ojeE1 ILE 109 HG13 -0.15 0.11 -0.24 -0.04 1.21 0.89 2ojeE1 ILE 109 HG23 -0.33 -0.00 -0.23 -0.04 0.93 0.32 2ojeE1 ILE 109 HD13 -0.31 -0.01 -0.22 -0.04 0.88 0.29 2ojeE1 ASP 110 H 0.05 0.53 0.17 -0.55 8.40 8.60 2ojeE1 ASP 110 HA 0.13 0.24 1.12 -0.75 4.63 5.38 2ojeE1 ASP 110 HB2 0.01 -0.02 -0.15 -0.04 2.71 2.51 2ojeE1 ASP 110 HB3 0.02 0.05 0.02 -0.04 2.70 2.74 2ojeE1 LYS 111 H 0.03 0.12 0.14 -0.55 8.42 8.16 2ojeE1 LYS 111 HA -0.02 -0.08 0.35 -0.75 4.32 3.82 2ojeE1 LYS 111 HB2 0.03 0.10 -0.03 -0.04 1.87 1.93 2ojeE1 LYS 111 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 2ojeE1 LYS 111 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.37 2ojeE1 LYS 111 HG3 0.00 -0.07 -0.10 -0.04 1.46 1.25 2ojeE1 LYS 111 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2ojeE1 LYS 111 HD3 -0.00 0.04 -0.04 -0.04 1.68 1.64 2ojeE1 LYS 111 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 2ojeE1 LYS 111 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 2ojeE1 PHE 112 H -0.20 0.12 0.13 -0.55 8.34 7.84 2ojeE1 PHE 112 HA -0.05 0.42 0.80 -0.75 4.62 5.04 2ojeE1 PHE 112 HB2 -0.50 0.06 0.04 -0.04 3.15 2.71 2ojeE1 PHE 112 HB3 -0.20 -0.00 -0.53 -0.04 3.06 2.29 2ojeE1 PHE 112 HD2 0.04 0.03 -0.47 -0.04 7.28 6.85 2ojeE1 PHE 112 HE2 0.07 0.01 -0.32 -0.04 7.38 7.10 2ojeE1 PHE 112 HZ 0.46 -0.02 -0.33 -0.04 7.32 7.40 2ojeE1 THR 113 H 0.31 0.51 0.25 -0.55 8.28 8.80 2ojeE1 THR 113 HA 0.19 -0.04 0.10 -0.75 4.39 3.88 2ojeE1 THR 113 HB 0.13 0.14 -0.08 -0.04 4.32 4.47 2ojeE1 THR 113 HG23 0.11 0.01 -0.20 -0.04 1.22 1.09 2ojeE1 PRO 114 HA 0.00 0.16 0.31 -0.51 4.44 4.39 2ojeE1 PRO 114 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.22 2ojeE1 PRO 114 HB3 0.03 0.06 0.06 -0.04 2.02 2.12 2ojeE1 PRO 114 HG2 0.46 -0.02 -0.01 -0.04 2.03 2.42 2ojeE1 PRO 114 HG3 0.26 0.06 0.03 -0.04 2.03 2.35 2ojeE1 PRO 114 HD2 0.35 0.04 0.42 -0.04 3.68 4.45 2ojeE1 PRO 114 HD3 0.17 0.12 0.03 -0.04 3.65 3.94 2ojeE1 PRO 115 HA -0.82 0.12 0.33 -0.51 4.44 3.55 2ojeE1 PRO 115 HB2 -1.94 0.01 0.10 -0.04 2.28 0.41 2ojeE1 PRO 115 HB3 -2.62 0.05 -0.02 -0.04 2.02 -0.61 2ojeE1 PRO 115 HG2 -1.13 0.02 -0.05 -0.04 2.03 0.83 2ojeE1 PRO 115 HG3 -2.41 0.04 -0.05 -0.04 2.03 -0.42 2ojeE1 PRO 115 HD2 -0.45 0.09 0.10 -0.04 3.68 3.37 2ojeE1 PRO 115 HD3 -0.64 0.17 0.07 -0.04 3.65 3.21 2ojeE1 VAL 116 H -0.07 0.77 -0.05 -0.55 8.24 8.34 2ojeE1 VAL 116 HA -0.04 0.14 0.72 -0.75 4.13 4.19 2ojeE1 VAL 116 HB -0.61 -0.03 -0.03 -0.04 2.12 1.41 2ojeE1 VAL 116 HG13 -0.44 -0.00 -0.18 -0.04 0.97 0.31 2ojeE1 VAL 116 HG23 0.04 -0.01 -0.30 -0.04 0.95 0.64 2ojeE1 VAL 117 H 0.09 0.26 0.05 -0.55 8.24 8.08 2ojeE1 VAL 117 HA -0.29 0.20 0.71 -0.75 4.13 3.99 2ojeE1 VAL 117 HB -0.19 0.05 -0.37 -0.04 2.12 1.57 2ojeE1 VAL 117 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 2ojeE1 VAL 117 HG23 -0.33 0.01 -0.18 -0.04 0.95 0.41 2ojeE1 ASN 118 H -0.24 0.56 0.26 -0.55 8.53 8.56 2ojeE1 ASN 118 HA -0.12 0.12 0.80 -0.75 4.76 4.81 2ojeE1 ASN 118 HB2 -0.15 -0.00 0.02 -0.04 2.88 2.70 2ojeE1 ASN 118 HB3 -0.17 -0.05 0.18 -0.04 2.79 2.70 2ojeE1 ASN 118 HD21 -0.09 0.01 -0.25 -0.04 7.03 6.66 2ojeE1 ASN 118 HD22 -0.13 -0.06 -0.33 -0.04 7.74 7.18 2ojeE1 VAL 119 H -0.16 0.21 0.18 -0.55 8.24 7.92 2ojeE1 VAL 119 HA -0.35 0.43 1.15 -0.75 4.13 4.60 2ojeE1 VAL 119 HB -0.76 -0.01 0.04 -0.04 2.12 1.35 2ojeE1 VAL 119 HG13 -0.98 -0.02 -0.23 -0.04 0.97 -0.30 2ojeE1 VAL 119 HG23 -0.59 -0.00 -0.29 -0.04 0.95 0.03 2ojeE1 THR 120 H -0.33 0.52 0.30 -0.55 8.28 8.22 2ojeE1 THR 120 HA -0.10 0.15 0.86 -0.75 4.39 4.55 2ojeE1 THR 120 HB -0.09 -0.02 0.01 -0.04 4.32 4.18 2ojeE1 THR 120 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2ojeE1 TRP 121 H 0.18 0.25 0.21 -0.55 7.97 8.07 2ojeE1 TRP 121 HA 0.01 0.17 0.89 -0.75 4.62 4.93 2ojeE1 TRP 121 HB2 0.04 0.15 0.16 -0.04 3.23 3.54 2ojeE1 TRP 121 HB3 0.06 -0.02 -0.04 -0.04 3.23 3.20 2ojeE1 TRP 121 HD1 0.06 0.05 -0.01 -0.04 7.22 7.28 2ojeE1 TRP 121 HE1 0.09 0.05 -0.18 -0.04 10.20 10.12 2ojeE1 TRP 121 HE3 0.01 0.03 -0.14 -0.04 7.59 7.45 2ojeE1 TRP 121 HZ2 -0.09 0.13 -0.55 -0.04 7.44 6.89 2ojeE1 TRP 121 HZ3 -0.11 -0.03 -0.25 -0.04 7.13 6.69 2ojeE1 TRP 121 HH2 -0.16 -0.05 -0.45 -0.04 7.19 6.49 2ojeE1 LEU 122 H 0.33 0.46 0.33 -0.55 8.37 8.95 2ojeE1 LEU 122 HA 0.12 0.31 0.87 -0.75 4.35 4.90 2ojeE1 LEU 122 HB2 0.11 0.06 0.01 -0.04 1.64 1.78 2ojeE1 LEU 122 HB3 0.06 -0.16 -0.21 -0.04 1.64 1.29 2ojeE1 LEU 122 HG 0.06 -0.00 -0.59 -0.04 1.64 1.07 2ojeE1 LEU 122 HD13 0.03 -0.00 -0.20 -0.04 0.93 0.72 2ojeE1 LEU 122 HD23 0.04 -0.00 -0.49 -0.04 0.89 0.40 2ojeE1 ARG 123 H 0.01 0.79 0.17 -0.55 8.46 8.87 2ojeE1 ARG 123 HA -0.37 0.19 0.91 -0.75 4.34 4.32 2ojeE1 ARG 123 HB2 -0.22 -0.00 -0.08 -0.04 1.90 1.56 2ojeE1 ARG 123 HB3 -0.12 0.05 0.14 -0.04 1.80 1.83 2ojeE1 ARG 123 HG2 -0.35 0.00 -0.14 -0.04 1.67 1.14 2ojeE1 ARG 123 HG3 -1.33 -0.04 -0.06 -0.04 1.67 0.20 2ojeE1 ARG 123 HD2 -0.08 0.02 -0.04 -0.04 3.22 3.07 2ojeE1 ARG 123 HD3 -0.10 -0.01 -0.06 -0.04 3.22 3.00 2ojeE1 ASN 124 H -0.12 0.76 0.27 -0.55 8.53 8.90 2ojeE1 ASN 124 HA -0.03 0.04 0.37 -0.75 4.76 4.40 2ojeE1 ASN 124 HB2 -0.04 0.17 0.08 -0.04 2.88 3.05 2ojeE1 ASN 124 HB3 -0.02 0.01 0.24 -0.04 2.79 2.98 2ojeE1 ASN 124 HD21 -0.02 0.19 0.16 -0.04 7.03 7.32 2ojeE1 ASN 124 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 2ojeE1 GLY 125 H 0.01 0.06 -0.36 -0.55 8.43 7.59 2ojeE1 GLY 125 HA2 0.02 -0.01 0.19 -0.51 4.01 3.71 2ojeE1 GLY 125 HA3 0.01 0.15 0.50 -0.51 4.01 4.16 2ojeE1 LYS 126 H -0.00 0.47 -0.46 -0.55 8.42 7.87 2ojeE1 LYS 126 HA 0.02 0.22 0.87 -0.75 4.32 4.67 2ojeE1 LYS 126 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 2ojeE1 LYS 126 HB3 0.00 0.01 -0.00 -0.04 1.79 1.76 2ojeE1 LYS 126 HG2 -0.02 0.13 0.28 -0.04 1.46 1.80 2ojeE1 LYS 126 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 2ojeE1 LYS 126 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2ojeE1 LYS 126 HD3 -0.02 0.07 0.05 -0.04 1.68 1.73 2ojeE1 LYS 126 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2ojeE1 LYS 126 HE3 -0.07 -0.07 -0.01 -0.04 2.99 2.81 2ojeE1 PRO 127 HA 0.09 0.32 0.67 -0.51 4.44 5.01 2ojeE1 PRO 127 HB2 0.05 -0.04 0.10 -0.04 2.28 2.34 2ojeE1 PRO 127 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2ojeE1 PRO 127 HG2 0.03 0.01 0.08 -0.04 2.03 2.10 2ojeE1 PRO 127 HG3 0.03 0.05 0.02 -0.04 2.03 2.08 2ojeE1 PRO 127 HD2 0.03 0.05 0.23 -0.04 3.68 3.95 2ojeE1 PRO 127 HD3 0.02 0.27 0.29 -0.04 3.65 4.19 2ojeE1 VAL 128 H 0.16 0.54 0.27 -0.55 8.24 8.66 2ojeE1 VAL 128 HA 0.07 0.11 0.79 -0.75 4.13 4.34 2ojeE1 VAL 128 HB 0.15 -0.04 -0.08 -0.04 2.12 2.11 2ojeE1 VAL 128 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 2ojeE1 VAL 128 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 2ojeE1 THR 129 H 0.06 0.04 0.14 -0.55 8.28 7.98 2ojeE1 THR 129 HA 0.13 0.21 0.89 -0.75 4.39 4.87 2ojeE1 THR 129 HB 0.06 -0.08 0.10 -0.04 4.32 4.35 2ojeE1 THR 129 HG23 0.07 -0.00 -0.12 -0.04 1.22 1.12 2ojeE1 THR 130 H 0.04 0.06 0.18 -0.55 8.28 8.01 2ojeE1 THR 130 HA 0.03 0.01 0.40 -0.75 4.39 4.08 2ojeE1 THR 130 HB 0.01 0.04 0.10 -0.04 4.32 4.42 2ojeE1 THR 130 HG23 0.02 -0.00 0.13 -0.04 1.22 1.33 2ojeE1 GLY 131 H 0.01 0.10 0.22 -0.55 8.43 8.21 2ojeE1 GLY 131 HA2 -0.01 -0.06 0.42 -0.51 4.01 3.85 2ojeE1 GLY 131 HA3 -0.02 0.17 0.80 -0.51 4.01 4.44 2ojeE1 VAL 132 H 0.03 0.67 -0.09 -0.55 8.24 8.30 2ojeE1 VAL 132 HA 0.03 0.22 0.54 -0.75 4.13 4.17 2ojeE1 VAL 132 HB 0.31 -0.03 0.17 -0.04 2.12 2.53 2ojeE1 VAL 132 HG13 0.06 0.03 0.05 -0.04 0.97 1.07 2ojeE1 VAL 132 HG23 0.13 0.07 0.03 -0.04 0.95 1.14 2ojeE1 SER 133 H 0.23 0.43 0.45 -0.55 8.46 9.02 2ojeE1 SER 133 HA 0.07 0.10 0.60 -0.75 4.49 4.50 2ojeE1 SER 133 HB2 0.03 -0.04 0.11 -0.04 3.95 4.00 2ojeE1 SER 133 HB3 0.02 0.12 -0.00 -0.04 3.93 4.03 2ojeE1 GLU 134 H 0.03 0.29 0.22 -0.55 8.60 8.60 2ojeE1 GLU 134 HA 0.08 0.07 0.71 -0.75 4.29 4.40 2ojeE1 GLU 134 HB2 -0.58 0.19 0.11 -0.04 2.09 1.76 2ojeE1 GLU 134 HB3 -1.00 0.01 0.15 -0.04 1.99 1.11 2ojeE1 GLU 134 HG2 -0.13 -0.07 -0.30 -0.04 2.34 1.80 2ojeE1 GLU 134 HG3 -0.12 -0.03 -0.02 -0.04 2.34 2.13 2ojeE1 THR 135 H 0.08 0.46 0.34 -0.55 8.28 8.61 2ojeE1 THR 135 HA 0.06 0.08 0.71 -0.75 4.39 4.47 2ojeE1 THR 135 HB 0.12 0.00 0.13 -0.04 4.32 4.53 2ojeE1 THR 135 HG23 0.16 -0.00 0.03 -0.04 1.22 1.37 2ojeE1 VAL 136 H -0.05 0.04 0.10 -0.55 8.24 7.79 2ojeE1 VAL 136 HA -0.25 0.11 0.45 -0.75 4.13 3.69 2ojeE1 VAL 136 HB -0.56 -0.02 0.07 -0.04 2.12 1.57 2ojeE1 VAL 136 HG13 -0.02 0.03 -0.19 -0.04 0.97 0.74 2ojeE1 VAL 136 HG23 -0.18 -0.05 0.09 -0.04 0.95 0.77 2ojeE1 PHE 137 H 0.10 0.08 0.08 -0.55 8.34 8.06 2ojeE1 PHE 137 HA 0.15 0.18 0.56 -0.75 4.62 4.76 2ojeE1 PHE 137 HB2 0.25 -0.06 0.10 -0.04 3.15 3.40 2ojeE1 PHE 137 HB3 0.05 0.04 -0.10 -0.04 3.06 3.01 2ojeE1 PHE 137 HD2 0.11 0.01 -0.07 -0.04 7.28 7.28 2ojeE1 PHE 137 HE2 0.25 -0.01 -0.16 -0.04 7.38 7.41 2ojeE1 PHE 137 HZ 0.03 -0.15 -0.24 -0.04 7.32 6.92 2ojeE1 LEU 138 H 0.28 0.66 0.36 -0.55 8.37 9.12 2ojeE1 LEU 138 HA 0.19 0.12 0.61 -0.75 4.35 4.51 2ojeE1 LEU 138 HB2 0.23 -0.12 0.05 -0.04 1.64 1.75 2ojeE1 LEU 138 HB3 0.17 0.08 -0.00 -0.04 1.64 1.84 2ojeE1 LEU 138 HG 0.24 0.15 -0.03 -0.04 1.64 1.96 2ojeE1 LEU 138 HD13 0.34 0.00 -0.02 -0.04 0.93 1.21 2ojeE1 LEU 138 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.80 2ojeE1 PRO 139 HA -0.26 0.22 0.60 -0.51 4.44 4.49 2ojeE1 PRO 139 HB2 -0.09 0.03 -0.06 -0.04 2.28 2.12 2ojeE1 PRO 139 HB3 -0.02 0.04 -0.00 -0.04 2.02 2.00 2ojeE1 PRO 139 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.93 2ojeE1 PRO 139 HG3 -0.03 -0.00 -0.04 -0.04 2.03 1.92 2ojeE1 PRO 139 HD2 0.07 0.05 0.15 -0.04 3.68 3.91 2ojeE1 PRO 139 HD3 0.10 0.23 0.15 -0.04 3.65 4.09 2ojeE1 ARG 140 H -0.27 0.43 0.24 -0.55 8.46 8.31 2ojeE1 ARG 140 HA -0.05 0.19 0.80 -0.75 4.34 4.53 2ojeE1 ARG 140 HB2 -0.17 0.01 -0.11 -0.04 1.90 1.59 2ojeE1 ARG 140 HB3 -0.09 -0.13 -0.02 -0.04 1.80 1.52 2ojeE1 ARG 140 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 2ojeE1 ARG 140 HG3 -0.05 0.09 -0.48 -0.04 1.67 1.20 2ojeE1 ARG 140 HD2 -0.02 -0.03 -0.20 -0.04 3.22 2.93 2ojeE1 ARG 140 HD3 -0.10 0.00 -0.40 -0.04 3.22 2.68 2ojeE1 GLU 141 H -0.06 0.20 0.10 -0.55 8.60 8.29 2ojeE1 GLU 141 HA -0.05 0.12 0.36 -0.75 4.29 3.97 2ojeE1 GLU 141 HB2 -0.07 -0.02 0.08 -0.04 2.09 2.04 2ojeE1 GLU 141 HB3 -0.09 0.06 0.01 -0.04 1.99 1.92 2ojeE1 GLU 141 HG2 -0.05 0.03 0.02 -0.04 2.34 2.31 2ojeE1 GLU 141 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 2ojeE1 ASP 142 H -0.12 -0.01 -0.43 -0.55 8.40 7.29 2ojeE1 ASP 142 HA -0.30 0.20 0.65 -0.75 4.63 4.43 2ojeE1 ASP 142 HB2 -0.11 0.08 0.09 -0.04 2.71 2.72 2ojeE1 ASP 142 HB3 -0.11 -0.00 0.00 -0.04 2.70 2.54 2ojeE1 HIS 143 H -0.10 0.44 -0.44 -0.55 8.41 7.77 2ojeE1 HIS 143 HA -0.28 0.07 0.32 -0.75 4.63 3.99 2ojeE1 HIS 143 HB2 -0.10 0.22 0.01 -0.04 3.26 3.35 2ojeE1 HIS 143 HB3 -0.14 -0.03 0.18 -0.04 3.20 3.17 2ojeE1 HIS 143 HD2 -0.12 0.07 -0.02 -0.04 6.97 6.84 2ojeE1 HIS 143 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.60 2ojeE1 LEU 144 H -0.20 -0.16 -0.26 -0.55 8.37 7.20 2ojeE1 LEU 144 HA -0.15 0.26 0.67 -0.75 4.35 4.37 2ojeE1 LEU 144 HB2 -0.12 -0.17 -0.08 -0.04 1.64 1.24 2ojeE1 LEU 144 HB3 -0.10 -0.06 0.09 -0.04 1.64 1.53 2ojeE1 LEU 144 HG -0.06 0.06 -0.29 -0.04 1.64 1.31 2ojeE1 LEU 144 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.66 2ojeE1 LEU 144 HD23 0.01 0.02 -0.26 -0.04 0.89 0.62 2ojeE1 PHE 145 H -0.24 0.32 0.27 -0.55 8.34 8.13 2ojeE1 PHE 145 HA -0.14 0.25 1.07 -0.75 4.62 5.05 2ojeE1 PHE 145 HB2 -0.92 -0.04 -0.15 -0.04 3.15 2.01 2ojeE1 PHE 145 HB3 -0.12 0.08 -0.01 -0.04 3.06 2.98 2ojeE1 PHE 145 HD2 -0.14 0.12 -0.31 -0.04 7.28 6.91 2ojeE1 PHE 145 HE2 -0.03 -0.01 -0.15 -0.04 7.38 7.15 2ojeE1 PHE 145 HZ -0.30 -0.03 -0.11 -0.04 7.32 6.84 2ojeE1 ARG 146 H 0.17 0.72 0.31 -0.55 8.46 9.11 2ojeE1 ARG 146 HA 0.08 0.24 0.98 -0.75 4.34 4.89 2ojeE1 ARG 146 HB2 0.15 0.02 -0.01 -0.04 1.90 2.02 2ojeE1 ARG 146 HB3 0.05 -0.00 -0.01 -0.04 1.80 1.81 2ojeE1 ARG 146 HG2 0.02 -0.03 0.03 -0.04 1.67 1.66 2ojeE1 ARG 146 HG3 0.03 -0.07 -0.22 -0.04 1.67 1.37 2ojeE1 ARG 146 HD2 0.12 0.01 -0.06 -0.04 3.22 3.25 2ojeE1 ARG 146 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.16 2ojeE1 LYS 147 H -0.06 0.48 0.30 -0.55 8.42 8.59 2ojeE1 LYS 147 HA 0.15 0.14 0.62 -0.75 4.32 4.48 2ojeE1 LYS 147 HB2 0.28 0.01 -0.33 -0.04 1.87 1.79 2ojeE1 LYS 147 HB3 0.14 -0.06 -0.07 -0.04 1.79 1.76 2ojeE1 LYS 147 HG2 0.05 -0.00 -0.12 -0.04 1.46 1.35 2ojeE1 LYS 147 HG3 -0.15 0.20 -0.03 -0.04 1.46 1.44 2ojeE1 LYS 147 HD2 -0.26 -0.05 -0.18 -0.04 1.69 1.16 2ojeE1 LYS 147 HD3 0.00 -0.05 -0.16 -0.04 1.68 1.43 2ojeE1 LYS 147 HE2 -0.99 -0.04 -0.11 -0.04 2.99 1.82 2ojeE1 LYS 147 HE3 -0.59 -0.04 -0.07 -0.04 2.99 2.25 2ojeE1 PHE 148 H 0.25 0.23 0.25 -0.55 8.34 8.52 2ojeE1 PHE 148 HA -0.16 0.39 1.13 -0.75 4.62 5.23 2ojeE1 PHE 148 HB2 -0.02 -0.09 0.08 -0.04 3.15 3.08 2ojeE1 PHE 148 HB3 -0.59 0.04 -0.01 -0.04 3.06 2.46 2ojeE1 PHE 148 HD2 -0.24 -0.01 -0.11 -0.04 7.28 6.87 2ojeE1 PHE 148 HE2 0.17 0.02 -0.10 -0.04 7.38 7.43 2ojeE1 PHE 148 HZ 0.18 0.01 -0.08 -0.04 7.32 7.39 2ojeE1 HIS 149 H -0.12 0.46 0.37 -0.55 8.41 8.57 2ojeE1 HIS 149 HA 0.08 0.22 1.08 -0.75 4.63 5.26 2ojeE1 HIS 149 HB2 -0.24 -0.04 0.08 -0.04 3.26 3.03 2ojeE1 HIS 149 HB3 0.13 0.03 0.00 -0.04 3.20 3.32 2ojeE1 HIS 149 HD2 -0.13 -0.08 -0.46 -0.04 6.97 6.25 2ojeE1 HIS 149 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.62 2ojeE1 TYR 150 H 0.43 0.70 0.38 -0.55 8.29 9.25 2ojeE1 TYR 150 HA 0.19 0.36 1.14 -0.75 4.56 5.50 2ojeE1 TYR 150 HB2 0.02 -0.02 -0.00 -0.04 3.06 3.02 2ojeE1 TYR 150 HB3 -0.03 -0.02 -0.01 -0.04 2.98 2.88 2ojeE1 TYR 150 HD2 0.01 0.03 -0.26 -0.04 7.15 6.88 2ojeE1 TYR 150 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.60 2ojeE1 LEU 151 H -0.27 0.43 0.18 -0.55 8.37 8.16 2ojeE1 LEU 151 HA -0.39 0.22 0.72 -0.75 4.35 4.14 2ojeE1 LEU 151 HB2 -2.30 0.03 -0.12 -0.04 1.64 -0.79 2ojeE1 LEU 151 HB3 -1.77 -0.09 0.05 -0.04 1.64 -0.22 2ojeE1 LEU 151 HG -0.53 -0.00 -0.38 -0.04 1.64 0.68 2ojeE1 LEU 151 HD13 -0.27 0.02 -0.08 -0.04 0.93 0.56 2ojeE1 LEU 151 HD23 -0.54 -0.04 -0.13 -0.04 0.89 0.14 2ojeE1 PRO 152 HA -0.01 0.11 0.78 -0.51 4.44 4.81 2ojeE1 PRO 152 HB2 -0.04 -0.00 0.05 -0.04 2.28 2.24 2ojeE1 PRO 152 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 2ojeE1 PRO 152 HG2 -0.04 0.10 0.07 -0.04 2.03 2.12 2ojeE1 PRO 152 HG3 -0.05 -0.03 -0.01 -0.04 2.03 1.91 2ojeE1 PRO 152 HD2 -0.08 0.06 0.01 -0.04 3.68 3.62 2ojeE1 PRO 152 HD3 -0.07 0.17 -0.22 -0.04 3.65 3.50 2ojeE1 PHE 153 H -0.13 0.70 0.39 -0.55 8.34 8.75 2ojeE1 PHE 153 HA -0.09 0.12 0.53 -0.75 4.62 4.43 2ojeE1 PHE 153 HB2 -0.12 -0.05 -0.06 -0.04 3.15 2.87 2ojeE1 PHE 153 HB3 -0.34 0.13 -0.42 -0.04 3.06 2.39 2ojeE1 PHE 153 HD2 -0.27 0.07 -0.28 -0.04 7.28 6.76 2ojeE1 PHE 153 HE2 -0.28 -0.08 -0.44 -0.04 7.38 6.54 2ojeE1 PHE 153 HZ -0.62 -0.03 -0.15 -0.04 7.32 6.48 2ojeE1 LEU 154 H 0.13 0.20 0.03 -0.55 8.37 8.18 2ojeE1 LEU 154 HA -0.21 0.22 0.70 -0.75 4.35 4.30 2ojeE1 LEU 154 HB2 -0.00 -0.03 0.01 -0.04 1.64 1.57 2ojeE1 LEU 154 HB3 0.04 -0.01 0.09 -0.04 1.64 1.71 2ojeE1 LEU 154 HG -0.04 -0.03 -0.08 -0.04 1.64 1.45 2ojeE1 LEU 154 HD13 -0.09 0.05 -0.13 -0.04 0.93 0.72 2ojeE1 LEU 154 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 2ojeE1 PRO 155 HA 0.36 0.01 0.33 -0.51 4.44 4.63 2ojeE1 PRO 155 HB2 -0.01 -0.05 -0.14 -0.04 2.28 2.03 2ojeE1 PRO 155 HB3 0.16 -0.03 -0.11 -0.04 2.02 2.00 2ojeE1 PRO 155 HG2 -0.18 0.13 0.04 -0.04 2.03 1.98 2ojeE1 PRO 155 HG3 -0.34 -0.02 -0.06 -0.04 2.03 1.57 2ojeE1 PRO 155 HD2 -0.21 0.11 -0.07 -0.04 3.68 3.46 2ojeE1 PRO 155 HD3 -0.67 0.35 0.00 -0.04 3.65 3.28 2ojeE1 SER 156 H 0.26 0.25 0.16 -0.55 8.46 8.58 2ojeE1 SER 156 HA -0.01 0.06 0.55 -0.75 4.49 4.33 2ojeE1 SER 156 HB2 0.06 0.01 0.05 -0.04 3.95 4.03 2ojeE1 SER 156 HB3 0.11 0.25 -0.28 -0.04 3.93 3.97 2ojeE1 THR 157 H -0.10 0.20 0.10 -0.55 8.28 7.93 2ojeE1 THR 157 HA -0.50 0.13 0.47 -0.75 4.39 3.73 2ojeE1 THR 157 HB -0.01 0.06 0.23 -0.04 4.32 4.56 2ojeE1 THR 157 HG23 -0.36 -0.00 0.03 -0.04 1.22 0.85 2ojeE1 GLU 158 H 0.13 0.08 -0.82 -0.55 8.60 7.44 2ojeE1 GLU 158 HA 0.13 0.21 0.70 -0.75 4.29 4.57 2ojeE1 GLU 158 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 2ojeE1 GLU 158 HB3 0.05 0.01 -0.23 -0.04 1.99 1.78 2ojeE1 GLU 158 HG2 0.06 -0.09 -0.14 -0.04 2.34 2.14 2ojeE1 GLU 158 HG3 0.05 0.03 -0.04 -0.04 2.34 2.34 2ojeE1 ASP 159 H 0.28 0.33 0.09 -0.55 8.40 8.56 2ojeE1 ASP 159 HA 0.02 0.20 0.87 -0.75 4.63 4.96 2ojeE1 ASP 159 HB2 0.37 -0.02 0.03 -0.04 2.71 3.05 2ojeE1 ASP 159 HB3 -0.16 -0.00 -0.08 -0.04 2.70 2.42 2ojeE1 VAL 160 H -0.09 0.19 0.15 -0.55 8.24 7.94 2ojeE1 VAL 160 HA -0.01 0.23 1.07 -0.75 4.13 4.67 2ojeE1 VAL 160 HB -0.11 0.03 -0.04 -0.04 2.12 1.96 2ojeE1 VAL 160 HG13 -0.02 -0.03 0.09 -0.04 0.97 0.97 2ojeE1 VAL 160 HG23 -0.52 0.02 -0.08 -0.04 0.95 0.33 2ojeE1 TYR 161 H 0.43 0.58 0.34 -0.55 8.29 9.10 2ojeE1 TYR 161 HA 0.09 0.32 1.15 -0.75 4.56 5.37 2ojeE1 TYR 161 HB2 0.17 -0.06 -0.02 -0.04 3.06 3.11 2ojeE1 TYR 161 HB3 0.12 0.02 0.10 -0.04 2.98 3.18 2ojeE1 TYR 161 HD2 0.13 0.03 -0.13 -0.04 7.15 7.13 2ojeE1 TYR 161 HE2 0.11 0.01 -0.14 -0.04 6.85 6.79 2ojeE1 ASP 162 H 0.32 0.44 0.31 -0.55 8.40 8.92 2ojeE1 ASP 162 HA 0.26 0.14 0.48 -0.75 4.63 4.75 2ojeE1 ASP 162 HB2 0.17 0.10 -0.30 -0.04 2.71 2.64 2ojeE1 ASP 162 HB3 0.35 -0.05 0.04 -0.04 2.70 3.00 2ojeE1 CYS 163 H 0.06 0.49 0.19 -0.55 8.50 8.69 2ojeE1 CYS 163 HA -0.40 0.16 0.83 -0.75 4.58 4.42 2ojeE1 CYS 163 HB2 -0.53 -0.03 -0.04 -0.04 2.97 2.32 2ojeE1 CYS 163 HB3 -0.21 -0.03 0.09 -0.04 2.97 2.78 2ojeE1 ARG 164 H -0.25 0.76 0.32 -0.55 8.46 8.74 2ojeE1 ARG 164 HA -0.12 0.29 1.04 -0.75 4.34 4.80 2ojeE1 ARG 164 HB2 -0.06 -0.03 -0.08 -0.04 1.90 1.69 2ojeE1 ARG 164 HB3 -0.11 -0.03 0.14 -0.04 1.80 1.75 2ojeE1 ARG 164 HG2 -0.11 -0.04 -0.36 -0.04 1.67 1.12 2ojeE1 ARG 164 HG3 -0.08 0.12 -0.18 -0.04 1.67 1.49 2ojeE1 ARG 164 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.97 2ojeE1 ARG 164 HD3 -0.04 -0.01 -0.14 -0.04 3.22 2.99 2ojeE1 VAL 165 H -0.15 0.71 0.29 -0.55 8.24 8.54 2ojeE1 VAL 165 HA -0.25 0.32 1.08 -0.75 4.13 4.52 2ojeE1 VAL 165 HB -0.18 -0.04 0.06 -0.04 2.12 1.92 2ojeE1 VAL 165 HG13 -0.28 -0.01 -0.24 -0.04 0.97 0.40 2ojeE1 VAL 165 HG23 -0.27 0.01 -0.31 -0.04 0.95 0.33 2ojeE1 GLU 166 H -0.20 0.66 0.30 -0.55 8.60 8.81 2ojeE1 GLU 166 HA -0.12 0.12 0.98 -0.75 4.29 4.52 2ojeE1 GLU 166 HB2 -0.17 -0.06 0.15 -0.04 2.09 1.97 2ojeE1 GLU 166 HB3 -0.14 0.03 -0.04 -0.04 1.99 1.80 2ojeE1 GLU 166 HG2 -0.09 0.00 -0.10 -0.04 2.34 2.12 2ojeE1 GLU 166 HG3 -0.12 -0.01 -0.38 -0.04 2.34 1.79 2ojeE1 HIS 167 H -0.08 0.33 0.12 -0.55 8.41 8.25 2ojeE1 HIS 167 HA -0.47 0.16 0.71 -0.75 4.63 4.28 2ojeE1 HIS 167 HB2 -0.35 0.05 -0.26 -0.04 3.26 2.66 2ojeE1 HIS 167 HB3 -0.18 -0.01 -0.04 -0.04 3.20 2.93 2ojeE1 HIS 167 HD2 -0.41 0.08 0.02 -0.04 6.97 6.62 2ojeE1 HIS 167 HE1 0.18 0.19 -0.09 -0.04 7.75 7.99 2ojeE1 TRP 168 H -0.87 0.23 0.12 -0.55 7.97 6.90 2ojeE1 TRP 168 HA -0.07 0.12 0.39 -0.75 4.62 4.30 2ojeE1 TRP 168 HB2 -0.23 0.01 0.11 -0.04 3.23 3.08 2ojeE1 TRP 168 HB3 -0.08 0.04 0.06 -0.04 3.23 3.22 2ojeE1 TRP 168 HD1 -0.07 0.04 -0.01 -0.04 7.22 7.14 2ojeE1 TRP 168 HE1 -0.07 -0.00 -0.04 -0.04 10.20 10.04 2ojeE1 TRP 168 HE3 -0.25 0.03 0.04 -0.04 7.59 7.37 2ojeE1 TRP 168 HZ2 -0.07 -0.01 -0.06 -0.04 7.44 7.27 2ojeE1 TRP 168 HZ3 -0.15 -0.03 -0.07 -0.04 7.13 6.84 2ojeE1 TRP 168 HH2 -0.09 -0.03 -0.08 -0.04 7.19 6.95 2ojeE1 GLY 169 H 0.72 0.04 -0.38 -0.55 8.43 8.27 2ojeE1 GLY 169 HA2 0.19 0.11 0.35 -0.51 4.01 4.15 2ojeE1 GLY 169 HA3 0.26 -0.01 0.12 -0.51 4.01 3.87 2ojeE1 LEU 170 H 0.13 0.48 -0.55 -0.55 8.37 7.89 2ojeE1 LEU 170 HA 0.04 0.14 0.94 -0.75 4.35 4.72 2ojeE1 LEU 170 HB2 0.01 0.04 0.05 -0.04 1.64 1.71 2ojeE1 LEU 170 HB3 -0.00 0.09 -0.00 -0.04 1.64 1.68 2ojeE1 LEU 170 HG -0.01 -0.10 -0.15 -0.04 1.64 1.35 2ojeE1 LEU 170 HD13 -0.07 -0.03 0.04 -0.04 0.93 0.82 2ojeE1 LEU 170 HD23 -0.02 0.04 0.04 -0.04 0.89 0.91 2ojeE1 ASP 171 H 0.01 0.09 0.17 -0.55 8.40 8.12 2ojeE1 ASP 171 HA 0.03 0.14 0.54 -0.75 4.63 4.58 2ojeE1 ASP 171 HB2 0.00 -0.05 0.16 -0.04 2.71 2.78 2ojeE1 ASP 171 HB3 0.01 -0.01 0.02 -0.04 2.70 2.67 2ojeE1 GLU 172 H -0.00 0.13 0.08 -0.55 8.60 8.25 2ojeE1 GLU 172 HA -0.01 0.21 0.74 -0.75 4.29 4.48 2ojeE1 GLU 172 HB2 -0.02 0.05 0.05 -0.04 2.09 2.14 2ojeE1 GLU 172 HB3 -0.01 -0.01 -0.12 -0.04 1.99 1.81 2ojeE1 GLU 172 HG2 -0.01 -0.14 0.01 -0.04 2.34 2.16 2ojeE1 GLU 172 HG3 -0.02 0.17 -0.27 -0.04 2.34 2.18 2ojeE1 PRO 173 HA -0.06 0.08 0.46 -0.51 4.44 4.41 2ojeE1 PRO 173 HB2 -0.04 -0.02 -0.01 -0.04 2.28 2.17 2ojeE1 PRO 173 HB3 -0.06 0.04 -0.08 -0.04 2.02 1.88 2ojeE1 PRO 173 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 2ojeE1 PRO 173 HG3 -0.04 0.03 0.01 -0.04 2.03 1.99 2ojeE1 PRO 173 HD2 -0.02 0.08 0.15 -0.04 3.68 3.84 2ojeE1 PRO 173 HD3 -0.02 0.16 0.16 -0.04 3.65 3.92 2ojeE1 LEU 174 H -0.08 0.52 0.40 -0.55 8.37 8.66 2ojeE1 LEU 174 HA -0.05 0.05 0.62 -0.75 4.35 4.21 2ojeE1 LEU 174 HB2 -0.07 0.06 0.18 -0.04 1.64 1.77 2ojeE1 LEU 174 HB3 -0.10 -0.01 0.24 -0.04 1.64 1.73 2ojeE1 LEU 174 HG -0.07 -0.07 -0.11 -0.04 1.64 1.35 2ojeE1 LEU 174 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 2ojeE1 LEU 174 HD23 -0.07 -0.01 0.03 -0.04 0.89 0.81 2ojeE1 LEU 175 H -0.04 0.17 0.09 -0.55 8.37 8.04 2ojeE1 LEU 175 HA -0.04 0.27 0.96 -0.75 4.35 4.78 2ojeE1 LEU 175 HB2 -0.03 0.07 -0.24 -0.04 1.64 1.40 2ojeE1 LEU 175 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 2ojeE1 LEU 175 HG -0.00 0.03 -0.22 -0.04 1.64 1.41 2ojeE1 LEU 175 HD13 -0.00 -0.01 -0.14 -0.04 0.93 0.74 2ojeE1 LEU 175 HD23 0.06 -0.00 -0.39 -0.04 0.89 0.52 2ojeE1 LYS 176 H -0.03 0.48 0.13 -0.55 8.42 8.45 2ojeE1 LYS 176 HA 0.05 0.06 0.68 -0.75 4.32 4.36 2ojeE1 LYS 176 HB2 0.00 0.01 0.08 -0.04 1.87 1.92 2ojeE1 LYS 176 HB3 0.08 0.04 -0.07 -0.04 1.79 1.80 2ojeE1 LYS 176 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 2ojeE1 LYS 176 HG3 0.01 -0.00 -0.37 -0.04 1.46 1.05 2ojeE1 LYS 176 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2ojeE1 LYS 176 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2ojeE1 LYS 176 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 2ojeE1 LYS 176 HE3 -0.00 0.40 0.08 -0.04 2.99 3.43 2ojeE1 HIS 177 H 0.17 0.12 0.22 -0.55 8.41 8.37 2ojeE1 HIS 177 HA 0.12 0.19 0.71 -0.75 4.63 4.89 2ojeE1 HIS 177 HB2 0.02 0.01 0.13 -0.04 3.26 3.38 2ojeE1 HIS 177 HB3 0.01 -0.04 -0.09 -0.04 3.20 3.03 2ojeE1 HIS 177 HD2 -0.06 -0.03 -0.07 -0.04 6.97 6.77 2ojeE1 HIS 177 HE1 0.01 -0.03 -0.11 -0.04 7.75 7.58 2ojeE1 TRP 178 H -0.06 0.63 0.31 -0.55 7.97 8.31 2ojeE1 TRP 178 HA -0.01 0.06 0.48 -0.75 4.62 4.40 2ojeE1 TRP 178 HB2 0.05 0.14 -0.24 -0.04 3.23 3.13 2ojeE1 TRP 178 HB3 0.01 -0.06 -0.14 -0.04 3.23 3.00 2ojeE1 TRP 178 HD1 0.05 0.21 -0.01 -0.04 7.22 7.43 2ojeE1 TRP 178 HE1 0.08 0.04 0.01 -0.04 10.20 10.29 2ojeE1 TRP 178 HE3 -0.00 -0.00 -0.41 -0.04 7.59 7.13 2ojeE1 TRP 178 HZ2 0.20 0.09 0.05 -0.04 7.44 7.73 2ojeE1 TRP 178 HZ3 0.24 0.08 -0.09 -0.04 7.13 7.31 2ojeE1 TRP 178 HH2 0.37 0.04 -0.02 -0.04 7.19 7.54 2ojeE1 GLU 179 H -1.49 0.15 -0.03 -0.55 8.60 6.68 2ojeE1 GLU 179 HA -0.40 0.12 0.52 -0.75 4.29 3.78 2ojeE1 GLU 179 HB2 -0.50 0.13 0.28 -0.04 2.09 1.96 2ojeE1 GLU 179 HB3 -0.32 0.08 0.14 -0.04 1.99 1.85 2ojeE1 GLU 179 HG2 -0.43 -0.04 -0.20 -0.04 2.34 1.62 2ojeE1 GLU 179 HG3 -0.69 -0.15 0.07 -0.04 2.34 1.52 2ojeE1 PHE 180 H -3.98 0.14 0.06 -0.55 8.34 4.01 2ojeE1 PHE 180 HA -0.54 0.02 0.40 -0.75 4.62 3.75 2ojeE1 PHE 180 HB2 -0.03 0.04 -0.05 -0.04 3.15 3.07 2ojeE1 PHE 180 HB3 0.04 -0.04 -0.01 -0.04 3.06 3.00 2ojeE1 PHE 180 HD2 -0.05 -0.02 -0.16 -0.04 7.28 7.01 2ojeE1 PHE 180 HE2 -0.01 0.03 0.05 -0.04 7.38 7.41 2ojeE1 PHE 180 HZ -0.02 0.09 0.03 -0.04 7.32 7.37 2ojeE1 ASP 181 H -1.79 0.52 0.52 -0.55 8.40 7.11 2ojeE1 ASP 181 HA -0.21 0.16 0.52 -0.75 4.63 4.34 2ojeE1 ASP 181 HB2 0.16 0.00 0.08 -0.04 2.71 2.92 2ojeE1 ASP 181 HB3 -0.02 0.01 0.09 -0.04 2.70 2.74