============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 14 0.840 12.682 68.490 14.402 -99.200 -91.000 HIS 16 0.900 13.018 58.153 12.651 -99.200 -91.000 PHE 19 1.000 7.211 53.779 20.720 -99.200 -91.000 TRP 25 1.040 14.309 42.672 25.443 -99.200 -91.000 TRP6 25 1.020 15.354 44.145 26.960 -99.200 -91.000 HIS 31 0.900 14.814 56.237 20.817 -99.200 -91.000 TYR 42 0.840 19.600 64.865 3.000 -99.200 -91.000 PHE 48 1.000 10.465 48.732 14.900 -99.200 -91.000 TRP 59 1.040 5.306 66.077 12.262 -99.200 -91.000 TRP6 59 1.020 7.223 67.362 12.788 -99.200 -91.000 PHE 60 1.000 10.697 66.088 9.761 -99.200 -91.000 TYR 65 0.840 11.988 71.552 6.924 -99.200 -91.000 HIS 74 0.900 20.682 47.207 12.156 -99.200 -91.000 PHE 75 1.000 20.637 42.016 8.395 -99.200 -91.000 HIS 76 0.900 19.142 42.902 12.718 -99.200 -91.000 TRP 85 1.040 4.937 54.301 1.610 -99.200 -91.000 TRP6 85 1.020 5.545 56.579 1.816 -99.200 -91.000 TYR 94 0.840 21.243 57.998 -0.854 -99.200 -91.000 PHE 115 1.000 26.886 53.911 2.435 -99.200 -91.000 TYR 120 0.840 27.635 57.737 0.633 -99.200 -91.000 TRP 121 1.040 32.864 62.108 1.983 -99.200 -91.000 TRP6 121 1.020 33.772 62.023 4.165 -99.200 -91.000 PHE 130 1.000 34.177 55.522 11.118 -99.200 -91.000 TYR 131 0.840 31.833 48.528 8.023 -99.200 -91.000 HIS 136 0.900 22.517 44.827 16.067 -99.200 -91.000 TRP 144 1.040 30.771 63.504 12.938 -99.200 -91.000 TRP6 144 1.020 30.482 63.744 15.273 -99.200 -91.000 PHE 152 1.000 20.642 56.450 14.477 -99.200 -91.000 PHE 156 1.000 29.570 49.553 17.076 -99.200 -91.000 TYR 160 0.840 21.980 51.662 29.274 -99.200 -91.000 TRP 173 1.040 29.879 45.389 18.943 -99.200 -91.000 TRP6 173 1.020 27.752 44.420 19.312 -99.200 -91.000 TYR 184 0.840 32.418 59.539 14.290 -99.200 -91.000 HIS 194 0.900 16.517 48.909 19.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dooB1 LEU 4 HA -0.03 -0.08 0.15 -0.75 4.35 3.64 2dooB1 LEU 4 HB2 -0.04 -0.06 0.00 -0.04 1.64 1.50 2dooB1 LEU 4 HB3 -0.08 0.02 -0.01 -0.04 1.64 1.53 2dooB1 LEU 4 HG -0.05 -0.00 -0.18 -0.04 1.64 1.37 2dooB1 LEU 4 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 2dooB1 LEU 4 HD23 -0.04 -0.00 -0.05 -0.04 0.89 0.76 2dooB1 PRO 5 HA -0.17 -0.01 0.41 -0.51 4.44 4.16 2dooB1 PRO 5 HB2 -1.67 0.02 -0.12 -0.04 2.28 0.47 2dooB1 PRO 5 HB3 -0.56 0.01 0.04 -0.04 2.02 1.47 2dooB1 PRO 5 HG2 -0.67 0.04 -0.03 -0.04 2.03 1.33 2dooB1 PRO 5 HG3 -0.31 -0.00 0.01 -0.04 2.03 1.69 2dooB1 PRO 5 HD2 -0.27 0.06 0.03 -0.04 3.68 3.47 2dooB1 PRO 5 HD3 -0.16 0.05 0.09 -0.04 3.65 3.59 2dooB1 ASP 6 H -0.05 0.06 0.13 -0.55 8.40 8.00 2dooB1 ASP 6 HA 0.08 0.08 0.61 -0.75 4.63 4.65 2dooB1 ASP 6 HB2 0.03 0.01 0.08 -0.04 2.71 2.78 2dooB1 ASP 6 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 2dooB1 LEU 7 H 0.10 -0.00 0.17 -0.55 8.37 8.09 2dooB1 LEU 7 HA 0.17 0.27 0.55 -0.75 4.35 4.58 2dooB1 LEU 7 HB2 0.05 -0.12 0.15 -0.04 1.64 1.68 2dooB1 LEU 7 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 2dooB1 LEU 7 HG -0.03 0.09 -0.35 -0.04 1.64 1.30 2dooB1 LEU 7 HD13 0.02 0.03 -0.15 -0.04 0.93 0.79 2dooB1 LEU 7 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2dooB1 LYS 8 H 0.08 0.51 0.41 -0.55 8.42 8.87 2dooB1 LYS 8 HA -0.01 0.18 0.96 -0.75 4.32 4.70 2dooB1 LYS 8 HB2 0.10 -0.07 0.12 -0.04 1.87 1.98 2dooB1 LYS 8 HB3 0.04 -0.04 0.02 -0.04 1.79 1.77 2dooB1 LYS 8 HG2 0.12 0.07 -0.13 -0.04 1.46 1.48 2dooB1 LYS 8 HG3 0.33 0.12 -0.09 -0.04 1.46 1.79 2dooB1 LYS 8 HD2 0.09 -0.03 -0.03 -0.04 1.69 1.68 2dooB1 LYS 8 HD3 0.15 -0.01 -0.05 -0.04 1.68 1.73 2dooB1 LYS 8 HE2 0.35 0.01 -0.07 -0.04 2.99 3.24 2dooB1 LYS 8 HE3 0.13 -0.03 -0.06 -0.04 2.99 2.98 2dooB1 ILE 9 H -0.16 0.23 0.06 -0.55 8.25 7.83 2dooB1 ILE 9 HA -0.12 0.31 0.95 -0.75 4.18 4.57 2dooB1 ILE 9 HB -1.08 -0.01 0.12 -0.04 1.89 0.88 2dooB1 ILE 9 HG12 -0.25 0.06 -0.18 -0.04 1.49 1.08 2dooB1 ILE 9 HG13 -0.38 -0.09 -0.56 -0.04 1.21 0.14 2dooB1 ILE 9 HG23 -0.82 -0.01 -0.19 -0.04 0.93 -0.13 2dooB1 ILE 9 HD13 -0.92 -0.00 -0.12 -0.04 0.88 -0.20 2dooB1 GLU 10 H -0.01 0.61 0.24 -0.55 8.60 8.90 2dooB1 GLU 10 HA 0.03 0.17 1.04 -0.75 4.29 4.77 2dooB1 GLU 10 HB2 -0.03 -0.00 0.04 -0.04 2.09 2.06 2dooB1 GLU 10 HB3 -0.02 0.08 0.04 -0.04 1.99 2.04 2dooB1 GLU 10 HG2 0.00 0.05 -0.10 -0.04 2.34 2.25 2dooB1 GLU 10 HG3 -0.01 -0.11 -0.24 -0.04 2.34 1.94 2dooB1 LYS 11 H -0.02 0.14 0.17 -0.55 8.42 8.15 2dooB1 LYS 11 HA -0.90 0.06 0.59 -0.75 4.32 3.31 2dooB1 LYS 11 HB2 -0.28 -0.00 0.10 -0.04 1.87 1.64 2dooB1 LYS 11 HB3 -0.15 -0.00 0.10 -0.04 1.79 1.70 2dooB1 LYS 11 HG2 -0.25 0.00 -0.30 -0.04 1.46 0.87 2dooB1 LYS 11 HG3 -0.74 0.07 0.03 -0.04 1.46 0.78 2dooB1 LYS 11 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2dooB1 LYS 11 HD3 -0.06 0.00 -0.08 -0.04 1.68 1.50 2dooB1 LYS 11 HE2 -0.09 -0.03 -0.34 -0.04 2.99 2.48 2dooB1 LYS 11 HE3 -0.07 -0.08 -0.03 -0.04 2.99 2.77 2dooB1 LEU 12 H -0.31 0.74 0.55 -0.55 8.37 8.81 2dooB1 LEU 12 HA -0.10 0.14 0.86 -0.75 4.35 4.49 2dooB1 LEU 12 HB2 -0.09 -0.03 -0.05 -0.04 1.64 1.43 2dooB1 LEU 12 HB3 -0.10 0.04 -0.02 -0.04 1.64 1.51 2dooB1 LEU 12 HG -0.07 0.00 -0.24 -0.04 1.64 1.29 2dooB1 LEU 12 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 2dooB1 LEU 12 HD23 -0.05 -0.02 -0.14 -0.04 0.89 0.65 2dooB1 ASP 13 H -0.18 0.50 0.36 -0.55 8.40 8.53 2dooB1 ASP 13 HA -0.08 0.13 0.56 -0.75 4.63 4.49 2dooB1 ASP 13 HB2 -0.07 0.04 -0.29 -0.04 2.71 2.35 2dooB1 ASP 13 HB3 -0.08 0.03 -0.06 -0.04 2.70 2.55 2dooB1 GLU 14 H -0.05 0.16 0.15 -0.55 8.60 8.32 2dooB1 GLU 14 HA -0.01 0.02 0.46 -0.75 4.29 4.00 2dooB1 GLU 14 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 2dooB1 GLU 14 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2dooB1 GLU 14 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 2dooB1 GLU 14 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 2dooB1 GLY 15 H 0.07 0.12 0.23 -0.55 8.43 8.31 2dooB1 GLY 15 HA2 0.13 -0.03 0.40 -0.51 4.01 4.01 2dooB1 GLY 15 HA3 0.04 0.12 0.44 -0.51 4.01 4.11 2dooB1 VAL 16 H -0.06 0.57 -0.39 -0.55 8.24 7.81 2dooB1 VAL 16 HA 0.06 0.30 1.24 -0.75 4.13 4.98 2dooB1 VAL 16 HB -0.08 -0.13 0.02 -0.04 2.12 1.88 2dooB1 VAL 16 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 2dooB1 VAL 16 HG23 -0.06 0.07 -0.20 -0.04 0.95 0.71 2dooB1 TYR 17 H 0.22 0.67 0.37 -0.55 8.29 8.99 2dooB1 TYR 17 HA 0.01 0.12 1.15 -0.75 4.56 5.08 2dooB1 TYR 17 HB2 0.18 -0.01 0.03 -0.04 3.06 3.22 2dooB1 TYR 17 HB3 0.07 0.07 -0.15 -0.04 2.98 2.92 2dooB1 TYR 17 HD2 0.05 0.02 -0.42 -0.04 7.15 6.77 2dooB1 TYR 17 HE2 0.19 -0.03 -0.11 -0.04 6.85 6.87 2dooB1 VAL 18 H 0.02 0.80 0.35 -0.55 8.24 8.86 2dooB1 VAL 18 HA -0.09 0.30 1.12 -0.75 4.13 4.70 2dooB1 VAL 18 HB -0.09 -0.05 0.12 -0.04 2.12 2.07 2dooB1 VAL 18 HG13 -0.19 0.01 -0.13 -0.04 0.97 0.62 2dooB1 VAL 18 HG23 -0.09 -0.01 -0.07 -0.04 0.95 0.73 2dooB1 HIS 19 H -0.32 0.61 0.20 -0.55 8.41 8.35 2dooB1 HIS 19 HA -0.05 0.40 1.14 -0.75 4.63 5.37 2dooB1 HIS 19 HB2 -0.05 -0.00 -0.01 -0.04 3.26 3.15 2dooB1 HIS 19 HB3 -0.03 -0.04 -0.13 -0.04 3.20 2.96 2dooB1 HIS 19 HD2 -0.08 -0.07 -0.51 -0.04 6.97 6.27 2dooB1 HIS 19 HE1 -0.10 -0.01 -0.45 -0.04 7.75 7.14 2dooB1 THR 20 H 0.04 0.52 0.32 -0.55 8.28 8.62 2dooB1 THR 20 HA -0.04 0.52 1.21 -0.75 4.39 5.33 2dooB1 THR 20 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 2dooB1 THR 20 HG23 -0.38 0.01 -0.17 -0.04 1.22 0.64 2dooB1 SER 21 H -0.16 0.58 0.35 -0.55 8.46 8.69 2dooB1 SER 21 HA 0.03 0.14 0.82 -0.75 4.49 4.74 2dooB1 SER 21 HB2 0.30 -0.06 0.15 -0.04 3.95 4.30 2dooB1 SER 21 HB3 0.09 -0.03 0.01 -0.04 3.93 3.96 2dooB1 PHE 22 H 0.30 0.16 0.14 -0.55 8.34 8.39 2dooB1 PHE 22 HA 0.15 0.33 1.05 -0.75 4.62 5.40 2dooB1 PHE 22 HB2 0.00 0.12 -0.08 -0.04 3.15 3.15 2dooB1 PHE 22 HB3 0.00 -0.02 -0.07 -0.04 3.06 2.94 2dooB1 PHE 22 HD2 0.06 0.04 -0.37 -0.04 7.28 6.97 2dooB1 PHE 22 HE2 0.06 0.12 -0.24 -0.04 7.38 7.29 2dooB1 PHE 22 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.16 2dooB1 GLU 23 H 0.03 0.50 0.25 -0.55 8.60 8.82 2dooB1 GLU 23 HA -0.25 0.10 0.64 -0.75 4.29 4.02 2dooB1 GLU 23 HB2 -0.97 0.01 -0.14 -0.04 2.09 0.94 2dooB1 GLU 23 HB3 -0.37 0.04 -0.11 -0.04 1.99 1.50 2dooB1 GLU 23 HG2 -1.03 0.21 0.07 -0.04 2.34 1.55 2dooB1 GLU 23 HG3 -1.97 -0.08 -0.09 -0.04 2.34 0.16 2dooB1 GLU 24 H -0.10 0.14 0.14 -0.55 8.60 8.24 2dooB1 GLU 24 HA 0.02 0.17 0.58 -0.75 4.29 4.29 2dooB1 GLU 24 HB2 -0.01 0.04 0.02 -0.04 2.09 2.10 2dooB1 GLU 24 HB3 -0.03 -0.02 0.16 -0.04 1.99 2.06 2dooB1 GLU 24 HG2 -0.00 0.00 -0.06 -0.04 2.34 2.24 2dooB1 GLU 24 HG3 0.01 -0.05 -0.33 -0.04 2.34 1.93 2dooB1 VAL 25 H 0.08 0.84 0.32 -0.55 8.24 8.93 2dooB1 VAL 25 HA 0.04 0.19 1.10 -0.75 4.13 4.72 2dooB1 VAL 25 HB 0.17 0.07 0.05 -0.04 2.12 2.37 2dooB1 VAL 25 HG13 0.16 -0.01 -0.11 -0.04 0.97 0.97 2dooB1 VAL 25 HG23 -0.04 0.02 -0.19 -0.04 0.95 0.69 2dooB1 ASN 26 H 0.08 0.18 0.15 -0.55 8.53 8.39 2dooB1 ASN 26 HA 0.05 0.01 0.40 -0.75 4.76 4.47 2dooB1 ASN 26 HB2 0.06 0.05 0.08 -0.04 2.88 3.04 2dooB1 ASN 26 HB3 0.04 0.04 0.13 -0.04 2.79 2.96 2dooB1 ASN 26 HD21 0.09 -0.00 0.07 -0.04 7.03 7.15 2dooB1 ASN 26 HD22 0.12 0.04 0.08 -0.04 7.74 7.94 2dooB1 GLY 27 H 0.02 0.12 0.25 -0.55 8.43 8.27 2dooB1 GLY 27 HA2 -0.07 -0.00 0.40 -0.51 4.01 3.83 2dooB1 GLY 27 HA3 -0.12 0.11 0.50 -0.51 4.01 4.00 2dooB1 TRP 28 H 0.22 0.26 -0.75 -0.55 7.97 7.14 2dooB1 TRP 28 HA 0.00 0.15 0.68 -0.75 4.62 4.69 2dooB1 TRP 28 HB2 -0.01 -0.08 -0.07 -0.04 3.23 3.03 2dooB1 TRP 28 HB3 0.00 0.03 -0.12 -0.04 3.23 3.10 2dooB1 TRP 28 HD1 -0.01 0.05 -0.10 -0.04 7.22 7.12 2dooB1 TRP 28 HE1 0.00 -0.06 -0.05 -0.04 10.20 10.06 2dooB1 TRP 28 HE3 0.01 0.03 0.02 -0.04 7.59 7.61 2dooB1 TRP 28 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.33 2dooB1 TRP 28 HZ3 0.02 0.00 0.00 -0.04 7.13 7.11 2dooB1 TRP 28 HH2 0.02 0.00 -0.03 -0.04 7.19 7.14 2dooB1 GLY 29 H 0.14 0.33 0.11 -0.55 8.43 8.46 2dooB1 GLY 29 HA2 0.06 -0.03 0.29 -0.51 4.01 3.82 2dooB1 GLY 29 HA3 0.09 0.19 0.69 -0.51 4.01 4.47 2dooB1 VAL 30 H 0.07 0.14 0.13 -0.55 8.24 8.03 2dooB1 VAL 30 HA 0.07 0.17 0.67 -0.75 4.13 4.28 2dooB1 VAL 30 HB 0.08 0.05 -0.06 -0.04 2.12 2.15 2dooB1 VAL 30 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 2dooB1 VAL 30 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 2dooB1 VAL 31 H 0.08 0.63 0.40 -0.55 8.24 8.80 2dooB1 VAL 31 HA 0.12 0.20 0.77 -0.75 4.13 4.47 2dooB1 VAL 31 HB -0.01 -0.08 0.08 -0.04 2.12 2.08 2dooB1 VAL 31 HG13 -0.16 0.04 -0.08 -0.04 0.97 0.73 2dooB1 VAL 31 HG23 0.01 0.02 -0.13 -0.04 0.95 0.81 2dooB1 PRO 32 HA -0.21 0.19 0.73 -0.51 4.44 4.64 2dooB1 PRO 32 HB2 -0.24 0.02 -0.09 -0.04 2.28 1.93 2dooB1 PRO 32 HB3 0.19 -0.00 -0.02 -0.04 2.02 2.15 2dooB1 PRO 32 HG2 -0.08 0.03 -0.03 -0.04 2.03 1.91 2dooB1 PRO 32 HG3 0.10 -0.00 -0.03 -0.04 2.03 2.06 2dooB1 PRO 32 HD2 0.07 0.09 0.24 -0.04 3.68 4.03 2dooB1 PRO 32 HD3 0.18 0.19 0.15 -0.04 3.65 4.14 2dooB1 LYS 33 H -0.31 0.51 0.33 -0.55 8.42 8.40 2dooB1 LYS 33 HA -0.33 0.33 0.94 -0.75 4.32 4.51 2dooB1 LYS 33 HB2 0.05 -0.04 -0.08 -0.04 1.87 1.75 2dooB1 LYS 33 HB3 -0.13 -0.11 0.10 -0.04 1.79 1.62 2dooB1 LYS 33 HG2 -0.55 0.01 0.00 -0.04 1.46 0.89 2dooB1 LYS 33 HG3 -0.25 -0.00 -0.31 -0.04 1.46 0.86 2dooB1 LYS 33 HD2 -0.32 0.10 0.16 -0.04 1.69 1.58 2dooB1 LYS 33 HD3 -0.39 -0.10 -0.01 -0.04 1.68 1.14 2dooB1 LYS 33 HE2 -0.10 -0.21 -0.04 -0.04 2.99 2.60 2dooB1 LYS 33 HE3 -0.08 -0.08 -0.22 -0.04 2.99 2.56 2dooB1 HIS 34 H -0.33 0.57 0.35 -0.55 8.41 8.46 2dooB1 HIS 34 HA -0.19 0.29 1.08 -0.75 4.63 5.06 2dooB1 HIS 34 HB2 -0.02 0.15 0.16 -0.04 3.26 3.51 2dooB1 HIS 34 HB3 -0.05 -0.04 0.03 -0.04 3.20 3.10 2dooB1 HIS 34 HD2 -0.04 0.22 -0.21 -0.04 6.97 6.89 2dooB1 HIS 34 HE1 0.00 -0.04 -0.19 -0.04 7.75 7.48 2dooB1 GLY 35 H -0.50 0.51 0.45 -0.55 8.43 8.35 2dooB1 GLY 35 HA2 -0.65 0.03 0.75 -0.51 4.01 3.64 2dooB1 GLY 35 HA3 -0.86 0.13 0.41 -0.51 4.01 3.17 2dooB1 LEU 36 H -0.46 0.59 0.48 -0.55 8.37 8.43 2dooB1 LEU 36 HA -0.15 0.32 1.26 -0.75 4.35 5.03 2dooB1 LEU 36 HB2 -0.24 -0.09 0.05 -0.04 1.64 1.31 2dooB1 LEU 36 HB3 -0.10 0.04 0.10 -0.04 1.64 1.63 2dooB1 LEU 36 HG -0.44 -0.07 -0.23 -0.04 1.64 0.85 2dooB1 LEU 36 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 2dooB1 LEU 36 HD23 -0.05 0.05 -0.11 -0.04 0.89 0.74 2dooB1 VAL 37 H 0.03 0.57 0.31 -0.55 8.24 8.59 2dooB1 VAL 37 HA -0.12 0.34 0.93 -0.75 4.13 4.52 2dooB1 VAL 37 HB -0.15 -0.08 0.06 -0.04 2.12 1.91 2dooB1 VAL 37 HG13 -1.27 -0.00 -0.24 -0.04 0.97 -0.59 2dooB1 VAL 37 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.63 2dooB1 VAL 38 H -0.05 0.67 0.28 -0.55 8.24 8.60 2dooB1 VAL 38 HA -0.02 0.28 1.12 -0.75 4.13 4.76 2dooB1 VAL 38 HB -0.02 -0.05 0.08 -0.04 2.12 2.09 2dooB1 VAL 38 HG13 -0.06 0.02 -0.15 -0.04 0.97 0.74 2dooB1 VAL 38 HG23 -0.07 -0.01 -0.12 -0.04 0.95 0.71 2dooB1 LEU 39 H 0.00 0.88 0.41 -0.55 8.37 9.11 2dooB1 LEU 39 HA -0.06 0.26 0.88 -0.75 4.35 4.67 2dooB1 LEU 39 HB2 0.02 -0.07 0.22 -0.04 1.64 1.77 2dooB1 LEU 39 HB3 -0.08 -0.08 0.02 -0.04 1.64 1.45 2dooB1 LEU 39 HG -0.02 0.08 -0.13 -0.04 1.64 1.53 2dooB1 LEU 39 HD13 -0.16 -0.02 -0.06 -0.04 0.93 0.64 2dooB1 LEU 39 HD23 -0.65 0.00 -0.25 -0.04 0.89 -0.04 2dooB1 VAL 40 H 0.12 0.87 0.20 -0.55 8.24 8.89 2dooB1 VAL 40 HA 0.06 0.12 0.80 -0.75 4.13 4.36 2dooB1 VAL 40 HB 0.27 0.03 0.10 -0.04 2.12 2.47 2dooB1 VAL 40 HG13 0.04 -0.00 -0.06 -0.04 0.97 0.91 2dooB1 VAL 40 HG23 -0.02 0.01 -0.33 -0.04 0.95 0.57 2dooB1 ASN 41 H 0.10 0.14 -0.01 -0.55 8.53 8.22 2dooB1 ASN 41 HA 0.10 0.00 0.37 -0.75 4.76 4.48 2dooB1 ASN 41 HB2 0.07 0.16 0.07 -0.04 2.88 3.14 2dooB1 ASN 41 HB3 0.05 0.02 0.11 -0.04 2.79 2.94 2dooB1 ASN 41 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 2dooB1 ASN 41 HD22 0.04 0.07 -0.18 -0.04 7.74 7.63 2dooB1 ALA 42 H 0.28 0.07 0.00 -0.55 8.40 8.20 2dooB1 ALA 42 HA 0.10 0.02 0.26 -0.75 4.34 3.97 2dooB1 ALA 42 HB3 0.00 0.09 0.06 -0.04 1.41 1.52 2dooB1 GLU 43 H 0.20 0.02 -0.82 -0.55 8.60 7.46 2dooB1 GLU 43 HA 0.06 0.21 1.02 -0.75 4.29 4.83 2dooB1 GLU 43 HB2 0.16 0.10 0.11 -0.04 2.09 2.41 2dooB1 GLU 43 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.93 2dooB1 GLU 43 HG2 0.04 0.02 -0.05 -0.04 2.34 2.31 2dooB1 GLU 43 HG3 0.08 0.27 -0.05 -0.04 2.34 2.60 2dooB1 ALA 44 H -0.10 0.61 0.17 -0.55 8.40 8.53 2dooB1 ALA 44 HA -0.10 0.30 1.01 -0.75 4.34 4.79 2dooB1 ALA 44 HB3 -0.23 -0.01 -0.22 -0.04 1.41 0.91 2dooB1 TYR 45 H 0.03 0.54 0.25 -0.55 8.29 8.56 2dooB1 TYR 45 HA -0.04 0.32 1.04 -0.75 4.56 5.12 2dooB1 TYR 45 HB2 -0.08 -0.05 0.06 -0.04 3.06 2.95 2dooB1 TYR 45 HB3 -0.06 0.02 -0.13 -0.04 2.98 2.77 2dooB1 TYR 45 HD2 -0.05 0.08 -0.25 -0.04 7.15 6.89 2dooB1 TYR 45 HE2 -0.02 0.05 -0.17 -0.04 6.85 6.67 2dooB1 LEU 46 H 0.04 0.62 0.38 -0.55 8.37 8.86 2dooB1 LEU 46 HA -0.04 0.21 0.91 -0.75 4.35 4.68 2dooB1 LEU 46 HB2 0.02 -0.07 0.15 -0.04 1.64 1.70 2dooB1 LEU 46 HB3 -0.01 0.16 -0.11 -0.04 1.64 1.64 2dooB1 LEU 46 HG -0.14 0.05 -0.06 -0.04 1.64 1.46 2dooB1 LEU 46 HD13 -0.08 -0.02 -0.23 -0.04 0.93 0.56 2dooB1 LEU 46 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2dooB1 ILE 47 H -0.03 1.10 0.42 -0.55 8.25 9.20 2dooB1 ILE 47 HA -0.06 0.08 0.86 -0.75 4.18 4.31 2dooB1 ILE 47 HB -0.48 -0.21 0.34 -0.04 1.89 1.51 2dooB1 ILE 47 HG12 -0.10 0.12 -0.21 -0.04 1.49 1.26 2dooB1 ILE 47 HG13 -0.14 -0.03 -0.10 -0.04 1.21 0.90 2dooB1 ILE 47 HG23 -0.28 -0.01 0.00 -0.04 0.93 0.60 2dooB1 ILE 47 HD13 -0.04 0.01 -0.29 -0.04 0.88 0.52 2dooB1 ASP 48 H 0.02 0.72 0.25 -0.55 8.40 8.83 2dooB1 ASP 48 HA 0.06 -0.01 0.55 -0.75 4.63 4.47 2dooB1 ASP 48 HB2 -0.21 0.22 0.16 -0.04 2.71 2.83 2dooB1 ASP 48 HB3 0.03 0.18 0.16 -0.04 2.70 3.02 2dooB1 THR 49 H 0.03 0.49 0.16 -0.55 8.28 8.42 2dooB1 THR 49 HA -0.06 0.20 0.75 -0.75 4.39 4.54 2dooB1 THR 49 HB 0.00 0.01 -0.05 -0.04 4.32 4.25 2dooB1 THR 49 HG23 0.05 0.00 -0.24 -0.04 1.22 0.98 2dooB1 PRO 50 HA -0.07 0.18 0.33 -0.51 4.44 4.37 2dooB1 PRO 50 HB2 -0.01 -0.05 -0.13 -0.04 2.28 2.05 2dooB1 PRO 50 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 2dooB1 PRO 50 HG2 -0.13 0.06 -0.36 -0.04 2.03 1.56 2dooB1 PRO 50 HG3 -0.12 0.13 -0.16 -0.04 2.03 1.84 2dooB1 PRO 50 HD2 -0.10 0.02 0.04 -0.04 3.68 3.60 2dooB1 PRO 50 HD3 -0.26 0.23 0.05 -0.04 3.65 3.64 2dooB1 PHE 51 H 0.20 0.10 0.08 -0.55 8.34 8.18 2dooB1 PHE 51 HA 0.02 0.25 0.40 -0.75 4.62 4.55 2dooB1 PHE 51 HB2 0.02 -0.05 0.08 -0.04 3.15 3.15 2dooB1 PHE 51 HB3 0.02 -0.01 -0.04 -0.04 3.06 2.99 2dooB1 PHE 51 HD2 0.01 -0.09 -0.10 -0.04 7.28 7.06 2dooB1 PHE 51 HE2 -0.01 0.04 -0.30 -0.04 7.38 7.07 2dooB1 PHE 51 HZ 0.05 0.10 -0.20 -0.04 7.32 7.23 2dooB1 THR 52 H 0.15 -0.02 -0.13 -0.55 8.28 7.73 2dooB1 THR 52 HA 0.08 0.38 0.93 -0.75 4.39 5.02 2dooB1 THR 52 HB 0.02 -0.08 0.15 -0.04 4.32 4.37 2dooB1 THR 52 HG23 0.07 0.05 -0.05 -0.04 1.22 1.25 2dooB1 ALA 53 H 0.01 0.22 0.16 -0.55 8.40 8.25 2dooB1 ALA 53 HA -0.07 0.11 0.46 -0.75 4.34 4.09 2dooB1 ALA 53 HB3 0.02 0.04 0.10 -0.04 1.41 1.53 2dooB1 LYS 54 H -0.08 0.08 -0.07 -0.55 8.42 7.80 2dooB1 LYS 54 HA -0.21 0.13 0.35 -0.75 4.32 3.83 2dooB1 LYS 54 HB2 -0.05 0.06 0.10 -0.04 1.87 1.93 2dooB1 LYS 54 HB3 -0.04 -0.08 0.09 -0.04 1.79 1.72 2dooB1 LYS 54 HG2 -0.05 -0.00 -0.31 -0.04 1.46 1.05 2dooB1 LYS 54 HG3 -0.06 0.04 -0.01 -0.04 1.46 1.38 2dooB1 LYS 54 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 2dooB1 LYS 54 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 2dooB1 LYS 54 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2dooB1 LYS 54 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2dooB1 ASP 55 H -0.06 0.07 -0.21 -0.55 8.40 7.65 2dooB1 ASP 55 HA -0.07 0.11 0.46 -0.75 4.63 4.37 2dooB1 ASP 55 HB2 0.01 -0.06 0.04 -0.04 2.71 2.66 2dooB1 ASP 55 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 2dooB1 THR 56 H -0.18 0.33 -0.39 -0.55 8.28 7.50 2dooB1 THR 56 HA -0.14 0.05 0.39 -0.75 4.39 3.94 2dooB1 THR 56 HB -0.25 0.09 0.12 -0.04 4.32 4.24 2dooB1 THR 56 HG23 0.10 0.01 -0.10 -0.04 1.22 1.19 2dooB1 GLU 57 H -0.67 0.59 -0.17 -0.55 8.60 7.80 2dooB1 GLU 57 HA -1.16 0.04 0.40 -0.75 4.29 2.81 2dooB1 GLU 57 HB2 -1.71 0.01 0.08 -0.04 2.09 0.43 2dooB1 GLU 57 HB3 -0.54 0.14 0.16 -0.04 1.99 1.71 2dooB1 GLU 57 HG2 -0.20 -0.01 0.01 -0.04 2.34 2.10 2dooB1 GLU 57 HG3 -0.16 -0.02 -0.03 -0.04 2.34 2.09 2dooB1 LYS 58 H -0.22 0.42 -0.17 -0.55 8.42 7.89 2dooB1 LYS 58 HA -0.02 0.02 0.35 -0.75 4.32 3.92 2dooB1 LYS 58 HB2 -0.07 0.05 0.12 -0.04 1.87 1.93 2dooB1 LYS 58 HB3 -0.05 0.06 0.16 -0.04 1.79 1.91 2dooB1 LYS 58 HG2 0.02 0.02 -0.13 -0.04 1.46 1.33 2dooB1 LYS 58 HG3 0.02 -0.01 0.01 -0.04 1.46 1.45 2dooB1 LYS 58 HD2 -0.00 -0.06 0.00 -0.04 1.69 1.59 2dooB1 LYS 58 HD3 0.02 0.05 -0.02 -0.04 1.68 1.68 2dooB1 LYS 58 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2dooB1 LYS 58 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2dooB1 LEU 59 H -0.08 0.77 -0.11 -0.55 8.37 8.40 2dooB1 LEU 59 HA 0.05 -0.00 0.29 -0.75 4.35 3.93 2dooB1 LEU 59 HB2 -0.12 0.01 0.06 -0.04 1.64 1.54 2dooB1 LEU 59 HB3 -0.09 0.07 0.15 -0.04 1.64 1.72 2dooB1 LEU 59 HG -0.01 -0.01 -0.28 -0.04 1.64 1.30 2dooB1 LEU 59 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2dooB1 LEU 59 HD23 -0.59 -0.01 -0.10 -0.04 0.89 0.16 2dooB1 VAL 60 H 0.01 0.68 -0.16 -0.55 8.24 8.22 2dooB1 VAL 60 HA 0.19 -0.02 0.34 -0.75 4.13 3.89 2dooB1 VAL 60 HB 0.17 0.10 0.14 -0.04 2.12 2.49 2dooB1 VAL 60 HG13 0.25 -0.01 -0.16 -0.04 0.97 1.00 2dooB1 VAL 60 HG23 0.21 -0.00 -0.01 -0.04 0.95 1.11 2dooB1 THR 61 H 0.10 0.62 -0.18 -0.55 8.28 8.26 2dooB1 THR 61 HA 0.12 -0.00 0.46 -0.75 4.39 4.21 2dooB1 THR 61 HB 0.08 0.11 0.13 -0.04 4.32 4.59 2dooB1 THR 61 HG23 0.05 -0.02 -0.08 -0.04 1.22 1.12 2dooB1 TRP 62 H 0.27 0.57 -0.18 -0.55 7.97 8.07 2dooB1 TRP 62 HA -0.10 -0.00 0.31 -0.75 4.62 4.08 2dooB1 TRP 62 HB2 -0.09 0.09 0.08 -0.04 3.23 3.28 2dooB1 TRP 62 HB3 -0.24 0.09 0.03 -0.04 3.23 3.07 2dooB1 TRP 62 HD1 -0.08 -0.01 -0.02 -0.04 7.22 7.06 2dooB1 TRP 62 HE1 -0.08 -0.02 -0.01 -0.04 10.20 10.05 2dooB1 TRP 62 HE3 -2.20 0.03 -0.33 -0.04 7.59 5.05 2dooB1 TRP 62 HZ2 -0.08 -0.01 -0.01 -0.04 7.44 7.30 2dooB1 TRP 62 HZ3 -1.36 -0.04 -0.14 -0.04 7.13 5.54 2dooB1 TRP 62 HH2 -0.19 -0.04 -0.07 -0.04 7.19 6.85 2dooB1 PHE 63 H 0.39 0.35 -0.36 -0.55 8.34 8.16 2dooB1 PHE 63 HA 0.08 0.10 0.55 -0.75 4.62 4.59 2dooB1 PHE 63 HB2 0.12 0.13 0.02 -0.04 3.15 3.38 2dooB1 PHE 63 HB3 0.13 -0.07 -0.15 -0.04 3.06 2.93 2dooB1 PHE 63 HD2 -0.03 0.14 -0.09 -0.04 7.28 7.26 2dooB1 PHE 63 HE2 -0.29 -0.02 -0.15 -0.04 7.38 6.87 2dooB1 PHE 63 HZ -0.39 -0.04 -0.16 -0.04 7.32 6.69 2dooB1 VAL 64 H 0.19 0.48 -0.00 -0.55 8.24 8.36 2dooB1 VAL 64 HA 0.11 0.34 0.55 -0.75 4.13 4.38 2dooB1 VAL 64 HB 0.09 0.01 0.18 -0.04 2.12 2.36 2dooB1 VAL 64 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2dooB1 VAL 64 HG23 0.12 0.04 0.09 -0.04 0.95 1.16 2dooB1 GLU 65 H -0.02 0.70 -0.12 -0.55 8.60 8.62 2dooB1 GLU 65 HA -0.06 0.03 0.41 -0.75 4.29 3.91 2dooB1 GLU 65 HB2 -0.18 0.12 0.02 -0.04 2.09 2.01 2dooB1 GLU 65 HB3 -0.12 -0.07 0.12 -0.04 1.99 1.87 2dooB1 GLU 65 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.23 2dooB1 GLU 65 HG3 -0.01 0.24 0.08 -0.04 2.34 2.60 2dooB1 ARG 66 H -0.08 0.22 -1.05 -0.55 8.46 6.99 2dooB1 ARG 66 HA -0.20 0.16 0.89 -0.75 4.34 4.44 2dooB1 ARG 66 HB2 -0.17 0.07 0.11 -0.04 1.90 1.87 2dooB1 ARG 66 HB3 -0.08 -0.11 0.15 -0.04 1.80 1.72 2dooB1 ARG 66 HG2 -0.41 -0.04 0.01 -0.04 1.67 1.19 2dooB1 ARG 66 HG3 -0.65 0.08 -0.18 -0.04 1.67 0.88 2dooB1 ARG 66 HD2 -1.80 0.05 -0.06 -0.04 3.22 1.37 2dooB1 ARG 66 HD3 -0.67 -0.09 -0.01 -0.04 3.22 2.40 2dooB1 GLY 67 H -0.09 0.51 -0.18 -0.55 8.43 8.13 2dooB1 GLY 67 HA2 -0.14 0.00 0.30 -0.51 4.01 3.67 2dooB1 GLY 67 HA3 -0.30 0.08 0.65 -0.51 4.01 3.93 2dooB1 TYR 68 H 0.06 0.41 -0.09 -0.55 8.29 8.13 2dooB1 TYR 68 HA 0.03 0.24 0.65 -0.75 4.56 4.72 2dooB1 TYR 68 HB2 0.15 -0.00 -0.22 -0.04 3.06 2.95 2dooB1 TYR 68 HB3 0.04 -0.09 -0.41 -0.04 2.98 2.49 2dooB1 TYR 68 HD2 0.10 -0.00 -0.22 -0.04 7.15 6.99 2dooB1 TYR 68 HE2 0.04 -0.08 -0.05 -0.04 6.85 6.72 2dooB1 LYS 69 H 0.10 0.62 0.28 -0.55 8.42 8.86 2dooB1 LYS 69 HA 0.04 0.12 0.80 -0.75 4.32 4.53 2dooB1 LYS 69 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 2dooB1 LYS 69 HB3 0.02 0.07 0.27 -0.04 1.79 2.10 2dooB1 LYS 69 HG2 -0.02 -0.04 -0.29 -0.04 1.46 1.06 2dooB1 LYS 69 HG3 -0.00 0.03 -0.09 -0.04 1.46 1.37 2dooB1 LYS 69 HD2 0.00 -0.01 0.01 -0.04 1.69 1.64 2dooB1 LYS 69 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 2dooB1 LYS 69 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.98 2dooB1 LYS 69 HE3 0.00 -0.04 0.00 -0.04 2.99 2.92 2dooB1 ILE 70 H 0.04 0.20 0.09 -0.55 8.25 8.03 2dooB1 ILE 70 HA -0.07 0.07 0.52 -0.75 4.18 3.94 2dooB1 ILE 70 HB 0.03 0.03 0.18 -0.04 1.89 2.10 2dooB1 ILE 70 HG12 0.10 0.05 0.06 -0.04 1.49 1.66 2dooB1 ILE 70 HG13 0.12 -0.02 0.03 -0.04 1.21 1.30 2dooB1 ILE 70 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 2dooB1 ILE 70 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 2dooB1 LYS 71 H -0.34 0.52 0.47 -0.55 8.42 8.52 2dooB1 LYS 71 HA -0.11 0.10 0.60 -0.75 4.32 4.16 2dooB1 LYS 71 HB2 -0.90 0.03 0.11 -0.04 1.87 1.07 2dooB1 LYS 71 HB3 -0.61 -0.04 -0.01 -0.04 1.79 1.09 2dooB1 LYS 71 HG2 -0.11 0.04 0.02 -0.04 1.46 1.36 2dooB1 LYS 71 HG3 -0.08 -0.03 0.03 -0.04 1.46 1.34 2dooB1 LYS 71 HD2 0.04 -0.03 0.09 -0.04 1.69 1.75 2dooB1 LYS 71 HD3 -0.02 0.05 0.12 -0.04 1.68 1.79 2dooB1 LYS 71 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2dooB1 LYS 71 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2dooB1 GLY 72 H -0.13 0.10 -0.05 -0.55 8.43 7.80 2dooB1 GLY 72 HA2 0.09 0.16 0.25 -0.51 4.01 3.99 2dooB1 GLY 72 HA3 0.24 0.16 0.78 -0.51 4.01 4.68 2dooB1 SER 73 H 0.23 0.53 0.32 -0.55 8.46 8.99 2dooB1 SER 73 HA 0.12 0.22 1.01 -0.75 4.49 5.09 2dooB1 SER 73 HB2 0.08 0.03 -0.08 -0.04 3.95 3.95 2dooB1 SER 73 HB3 0.08 -0.01 -0.13 -0.04 3.93 3.83 2dooB1 ILE 74 H 0.11 0.72 0.33 -0.55 8.25 8.87 2dooB1 ILE 74 HA 0.26 0.22 0.93 -0.75 4.18 4.84 2dooB1 ILE 74 HB 0.09 0.02 -0.16 -0.04 1.89 1.80 2dooB1 ILE 74 HG12 0.30 -0.01 -0.16 -0.04 1.49 1.58 2dooB1 ILE 74 HG13 0.09 -0.03 -0.18 -0.04 1.21 1.04 2dooB1 ILE 74 HG23 0.05 0.03 0.00 -0.04 0.93 0.98 2dooB1 ILE 74 HD13 0.21 0.00 -0.44 -0.04 0.88 0.60 2dooB1 SER 75 H 0.17 0.55 0.27 -0.55 8.46 8.91 2dooB1 SER 75 HA 0.12 0.09 1.03 -0.75 4.49 4.97 2dooB1 SER 75 HB2 0.09 -0.02 0.11 -0.04 3.95 4.08 2dooB1 SER 75 HB3 0.08 0.01 -0.10 -0.04 3.93 3.88 2dooB1 SER 76 H 0.21 0.16 0.17 -0.55 8.46 8.46 2dooB1 SER 76 HA 0.20 0.13 0.41 -0.75 4.49 4.48 2dooB1 SER 76 HB2 0.19 0.21 0.13 -0.04 3.95 4.44 2dooB1 SER 76 HB3 0.37 0.03 0.06 -0.04 3.93 4.35 2dooB1 HIS 77 H 0.25 0.26 -0.07 -0.55 8.41 8.31 2dooB1 HIS 77 HA 0.07 0.12 0.21 -0.75 4.63 4.27 2dooB1 HIS 77 HB2 0.05 -0.11 0.09 -0.04 3.26 3.25 2dooB1 HIS 77 HB3 0.08 0.16 -0.12 -0.04 3.20 3.28 2dooB1 HIS 77 HD2 0.07 -0.07 -0.09 -0.04 6.97 6.84 2dooB1 HIS 77 HE1 0.42 0.08 -0.06 -0.04 7.75 8.15 2dooB1 PHE 78 H 0.30 0.10 0.05 -0.55 8.34 8.23 2dooB1 PHE 78 HA -0.12 0.18 0.40 -0.75 4.62 4.33 2dooB1 PHE 78 HB2 -0.07 0.10 -0.01 -0.04 3.15 3.13 2dooB1 PHE 78 HB3 -0.10 -0.04 0.09 -0.04 3.06 2.97 2dooB1 PHE 78 HD2 -0.09 -0.05 -0.10 -0.04 7.28 7.00 2dooB1 PHE 78 HE2 -0.07 0.05 -0.02 -0.04 7.38 7.30 2dooB1 PHE 78 HZ 0.07 0.05 -0.00 -0.04 7.32 7.40 2dooB1 HIS 79 H -1.24 -0.00 -0.16 -0.55 8.41 6.45 2dooB1 HIS 79 HA -0.58 0.12 0.37 -0.75 4.63 3.79 2dooB1 HIS 79 HB2 -0.59 -0.03 0.02 -0.04 3.26 2.62 2dooB1 HIS 79 HB3 -0.17 -0.02 0.03 -0.04 3.20 3.01 2dooB1 HIS 79 HD2 -1.27 0.05 -0.04 -0.04 6.97 5.66 2dooB1 HIS 79 HE1 -0.17 0.10 -0.03 -0.04 7.75 7.60 2dooB1 SER 80 H -0.05 0.21 0.17 -0.55 8.46 8.24 2dooB1 SER 80 HA -0.00 0.06 0.36 -0.75 4.49 4.15 2dooB1 SER 80 HB2 0.09 0.09 0.18 -0.04 3.95 4.27 2dooB1 SER 80 HB3 0.04 0.09 0.15 -0.04 3.93 4.17 2dooB1 ASP 81 H -0.01 0.04 -0.54 -0.55 8.40 7.35 2dooB1 ASP 81 HA -0.65 0.13 0.47 -0.75 4.63 3.83 2dooB1 ASP 81 HB2 -0.53 0.09 0.04 -0.04 2.71 2.26 2dooB1 ASP 81 HB3 0.05 -0.01 -0.03 -0.04 2.70 2.67 2dooB1 SER 82 H -0.08 0.32 -0.28 -0.55 8.46 7.87 2dooB1 SER 82 HA 0.01 0.28 0.93 -0.75 4.49 4.95 2dooB1 SER 82 HB2 -0.05 0.31 0.03 -0.04 3.95 4.20 2dooB1 SER 82 HB3 0.13 -0.24 0.15 -0.04 3.93 3.93 2dooB1 THR 83 H -0.04 0.15 0.02 -0.55 8.28 7.85 2dooB1 THR 83 HA 0.03 0.15 0.93 -0.75 4.39 4.74 2dooB1 THR 83 HB 0.03 -0.04 0.07 -0.04 4.32 4.35 2dooB1 THR 83 HG23 0.01 0.01 -0.12 -0.04 1.22 1.09 2dooB1 GLY 84 H -0.01 0.43 -0.06 -0.55 8.43 8.25 2dooB1 GLY 84 HA2 0.06 -0.07 0.40 -0.51 4.01 3.89 2dooB1 GLY 84 HA3 0.06 0.39 0.42 -0.51 4.01 4.37 2dooB1 GLY 85 H 0.04 0.08 -0.69 -0.55 8.43 7.32 2dooB1 GLY 85 HA2 0.11 0.10 0.60 -0.51 4.01 4.30 2dooB1 GLY 85 HA3 0.08 0.03 0.12 -0.51 4.01 3.73 2dooB1 ILE 86 H 0.07 0.60 -0.16 -0.55 8.25 8.22 2dooB1 ILE 86 HA 0.08 0.04 0.32 -0.75 4.18 3.87 2dooB1 ILE 86 HB 0.05 0.14 0.03 -0.04 1.89 2.07 2dooB1 ILE 86 HG12 0.05 -0.04 -0.05 -0.04 1.49 1.41 2dooB1 ILE 86 HG13 0.06 -0.04 0.02 -0.04 1.21 1.20 2dooB1 ILE 86 HG23 0.02 -0.02 -0.43 -0.04 0.93 0.46 2dooB1 ILE 86 HD13 0.04 0.00 -0.11 -0.04 0.88 0.77 2dooB1 GLU 87 H 0.09 0.20 -0.24 -0.55 8.60 8.10 2dooB1 GLU 87 HA 0.04 0.07 0.28 -0.75 4.29 3.94 2dooB1 GLU 87 HB2 0.08 0.05 0.07 -0.04 2.09 2.25 2dooB1 GLU 87 HB3 0.12 0.01 -0.04 -0.04 1.99 2.03 2dooB1 GLU 87 HG2 0.05 0.02 -0.00 -0.04 2.34 2.37 2dooB1 GLU 87 HG3 0.04 -0.03 0.03 -0.04 2.34 2.35 2dooB1 TRP 88 H 0.28 0.10 -0.33 -0.55 7.97 7.47 2dooB1 TRP 88 HA 0.01 0.06 0.36 -0.75 4.62 4.30 2dooB1 TRP 88 HB2 0.02 -0.11 0.10 -0.04 3.23 3.20 2dooB1 TRP 88 HB3 0.01 0.09 0.08 -0.04 3.23 3.37 2dooB1 TRP 88 HD1 0.02 -0.04 -0.02 -0.04 7.22 7.14 2dooB1 TRP 88 HE1 0.02 0.01 -0.05 -0.04 10.20 10.13 2dooB1 TRP 88 HE3 0.01 0.02 -0.25 -0.04 7.59 7.33 2dooB1 TRP 88 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.39 2dooB1 TRP 88 HZ3 0.02 0.03 -0.12 -0.04 7.13 7.01 2dooB1 TRP 88 HH2 0.02 0.04 -0.03 -0.04 7.19 7.18 2dooB1 LEU 89 H 0.27 0.54 -0.08 -0.55 8.37 8.55 2dooB1 LEU 89 HA -0.11 0.02 0.32 -0.75 4.35 3.83 2dooB1 LEU 89 HB2 0.08 0.02 0.06 -0.04 1.64 1.76 2dooB1 LEU 89 HB3 0.05 0.08 -0.09 -0.04 1.64 1.64 2dooB1 LEU 89 HG 0.34 0.08 -0.00 -0.04 1.64 2.01 2dooB1 LEU 89 HD13 0.11 -0.03 -0.20 -0.04 0.93 0.77 2dooB1 LEU 89 HD23 0.30 -0.00 -0.10 -0.04 0.89 1.05 2dooB1 ASN 90 H -0.01 0.66 -0.17 -0.55 8.53 8.46 2dooB1 ASN 90 HA -0.07 0.06 0.40 -0.75 4.76 4.40 2dooB1 ASN 90 HB2 -0.03 0.12 0.10 -0.04 2.88 3.03 2dooB1 ASN 90 HB3 -0.05 -0.04 -0.05 -0.04 2.79 2.61 2dooB1 ASN 90 HD21 -0.02 0.22 -0.03 -0.04 7.03 7.15 2dooB1 ASN 90 HD22 -0.02 -0.06 -0.08 -0.04 7.74 7.54 2dooB1 SER 91 H -0.14 0.43 -0.19 -0.55 8.46 8.01 2dooB1 SER 91 HA -0.12 0.03 0.46 -0.75 4.49 4.10 2dooB1 SER 91 HB2 -0.13 -0.07 0.12 -0.04 3.95 3.83 2dooB1 SER 91 HB3 -0.10 0.02 0.14 -0.04 3.93 3.95 2dooB1 ARG 92 H -0.34 0.32 -0.62 -0.55 8.46 7.26 2dooB1 ARG 92 HA -0.29 0.13 0.80 -0.75 4.34 4.23 2dooB1 ARG 92 HB2 -0.62 0.04 0.06 -0.04 1.90 1.34 2dooB1 ARG 92 HB3 -0.42 -0.05 0.13 -0.04 1.80 1.42 2dooB1 ARG 92 HG2 -1.48 0.16 -0.12 -0.04 1.67 0.20 2dooB1 ARG 92 HG3 -1.78 -0.09 -0.06 -0.04 1.67 -0.30 2dooB1 ARG 92 HD2 -0.34 0.08 0.03 -0.04 3.22 2.95 2dooB1 ARG 92 HD3 -0.47 -0.01 -0.20 -0.04 3.22 2.50 2dooB1 SER 93 H -0.15 0.40 -0.40 -0.55 8.46 7.76 2dooB1 SER 93 HA -0.08 0.05 0.30 -0.75 4.49 4.00 2dooB1 SER 93 HB2 -0.08 0.13 -0.15 -0.04 3.95 3.81 2dooB1 SER 93 HB3 -0.06 -0.06 0.20 -0.04 3.93 3.97 2dooB1 ILE 94 H -0.11 0.58 -0.16 -0.55 8.25 8.01 2dooB1 ILE 94 HA -0.03 0.21 0.69 -0.75 4.18 4.29 2dooB1 ILE 94 HB -0.02 -0.13 0.01 -0.04 1.89 1.71 2dooB1 ILE 94 HG12 -0.03 0.08 -0.07 -0.04 1.49 1.43 2dooB1 ILE 94 HG13 -0.13 0.09 -0.20 -0.04 1.21 0.92 2dooB1 ILE 94 HG23 0.03 0.03 -0.20 -0.04 0.93 0.76 2dooB1 ILE 94 HD13 0.05 -0.05 -0.04 -0.04 0.88 0.80 2dooB1 PRO 95 HA -0.10 -0.05 0.40 -0.51 4.44 4.18 2dooB1 PRO 95 HB2 0.17 0.08 0.16 -0.04 2.28 2.65 2dooB1 PRO 95 HB3 -0.07 -0.02 0.07 -0.04 2.02 1.96 2dooB1 PRO 95 HG2 0.06 0.10 0.11 -0.04 2.03 2.26 2dooB1 PRO 95 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 2dooB1 PRO 95 HD2 0.02 0.12 0.00 -0.04 3.68 3.78 2dooB1 PRO 95 HD3 -0.01 0.29 0.27 -0.04 3.65 4.16 2dooB1 THR 96 H -0.18 0.10 0.29 -0.55 8.28 7.93 2dooB1 THR 96 HA 0.08 0.21 1.05 -0.75 4.39 4.98 2dooB1 THR 96 HB 0.02 -0.00 0.07 -0.04 4.32 4.37 2dooB1 THR 96 HG23 0.02 0.09 -0.09 -0.04 1.22 1.20 2dooB1 TYR 97 H 0.25 0.56 0.39 -0.55 8.29 8.93 2dooB1 TYR 97 HA 0.08 0.47 1.08 -0.75 4.56 5.43 2dooB1 TYR 97 HB2 0.17 -0.05 0.09 -0.04 3.06 3.22 2dooB1 TYR 97 HB3 0.23 -0.04 -0.07 -0.04 2.98 3.06 2dooB1 TYR 97 HD2 0.15 0.09 -0.22 -0.04 7.15 7.13 2dooB1 TYR 97 HE2 0.16 0.06 -0.11 -0.04 6.85 6.92 2dooB1 ALA 98 H 0.07 0.69 0.37 -0.55 8.40 8.99 2dooB1 ALA 98 HA 0.06 0.12 0.63 -0.75 4.34 4.39 2dooB1 ALA 98 HB3 -0.04 -0.00 -0.07 -0.04 1.41 1.26 2dooB1 SER 99 H -0.36 0.19 0.13 -0.55 8.46 7.86 2dooB1 SER 99 HA -1.83 0.15 0.58 -0.75 4.49 2.64 2dooB1 SER 99 HB2 -0.68 0.10 0.16 -0.04 3.95 3.49 2dooB1 SER 99 HB3 -0.53 0.14 0.11 -0.04 3.93 3.61 2dooB1 GLU 100 H -0.49 0.74 0.41 -0.55 8.60 8.71 2dooB1 GLU 100 HA -0.23 0.10 0.42 -0.75 4.29 3.82 2dooB1 GLU 100 HB2 -0.20 0.06 0.04 -0.04 2.09 1.95 2dooB1 GLU 100 HB3 -0.22 -0.03 0.13 -0.04 1.99 1.83 2dooB1 GLU 100 HG2 -0.14 -0.02 -0.15 -0.04 2.34 1.99 2dooB1 GLU 100 HG3 -0.13 0.02 0.03 -0.04 2.34 2.22 2dooB1 LEU 101 H -0.32 0.13 -0.13 -0.55 8.37 7.51 2dooB1 LEU 101 HA -0.18 0.14 0.43 -0.75 4.35 3.97 2dooB1 LEU 101 HB2 -0.29 0.02 0.01 -0.04 1.64 1.34 2dooB1 LEU 101 HB3 -0.19 0.01 -0.08 -0.04 1.64 1.35 2dooB1 LEU 101 HG -0.31 -0.05 0.05 -0.04 1.64 1.28 2dooB1 LEU 101 HD13 -0.25 0.03 -0.04 -0.04 0.93 0.64 2dooB1 LEU 101 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 2dooB1 THR 102 H -0.24 0.12 -0.34 -0.55 8.28 7.27 2dooB1 THR 102 HA -0.10 -0.00 0.41 -0.75 4.39 3.94 2dooB1 THR 102 HB -0.14 0.12 0.03 -0.04 4.32 4.28 2dooB1 THR 102 HG23 0.03 0.00 -0.30 -0.04 1.22 0.91 2dooB1 ASN 103 H -0.17 0.55 -0.18 -0.55 8.53 8.18 2dooB1 ASN 103 HA -0.07 0.03 0.41 -0.75 4.76 4.37 2dooB1 ASN 103 HB2 -0.13 0.08 0.06 -0.04 2.88 2.85 2dooB1 ASN 103 HB3 -0.09 0.03 -0.06 -0.04 2.79 2.64 2dooB1 ASN 103 HD21 -0.10 0.07 -0.25 -0.04 7.03 6.72 2dooB1 ASN 103 HD22 -0.13 -0.03 -0.15 -0.04 7.74 7.38 2dooB1 GLU 104 H -0.15 0.37 -0.33 -0.55 8.60 7.94 2dooB1 GLU 104 HA -0.10 0.06 0.42 -0.75 4.29 3.91 2dooB1 GLU 104 HB2 -0.12 0.07 0.11 -0.04 2.09 2.11 2dooB1 GLU 104 HB3 -0.15 0.07 0.14 -0.04 1.99 2.00 2dooB1 GLU 104 HG2 -0.09 -0.01 0.03 -0.04 2.34 2.23 2dooB1 GLU 104 HG3 -0.10 -0.01 -0.01 -0.04 2.34 2.17 2dooB1 LEU 105 H -0.22 0.41 -0.21 -0.55 8.37 7.81 2dooB1 LEU 105 HA -0.31 0.07 0.43 -0.75 4.35 3.78 2dooB1 LEU 105 HB2 -0.48 0.03 0.17 -0.04 1.64 1.32 2dooB1 LEU 105 HB3 -1.41 -0.05 -0.02 -0.04 1.64 0.12 2dooB1 LEU 105 HG -0.32 0.06 0.04 -0.04 1.64 1.38 2dooB1 LEU 105 HD13 -0.36 -0.04 -0.05 -0.04 0.93 0.44 2dooB1 LEU 105 HD23 -0.52 0.01 0.02 -0.04 0.89 0.36 2dooB1 LEU 106 H -0.12 0.56 -0.19 -0.55 8.37 8.08 2dooB1 LEU 106 HA 0.08 -0.00 0.31 -0.75 4.35 3.98 2dooB1 LEU 106 HB2 -0.03 0.02 0.10 -0.04 1.64 1.70 2dooB1 LEU 106 HB3 0.02 0.11 -0.29 -0.04 1.64 1.44 2dooB1 LEU 106 HG 0.07 0.05 0.01 -0.04 1.64 1.72 2dooB1 LEU 106 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 2dooB1 LEU 106 HD23 0.13 0.01 -0.05 -0.04 0.89 0.93 2dooB1 LYS 107 H -0.06 0.57 -0.18 -0.55 8.42 8.19 2dooB1 LYS 107 HA -0.02 0.08 0.42 -0.75 4.32 4.05 2dooB1 LYS 107 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 2dooB1 LYS 107 HB3 -0.06 0.08 0.14 -0.04 1.79 1.91 2dooB1 LYS 107 HG2 -0.03 0.00 -0.18 -0.04 1.46 1.21 2dooB1 LYS 107 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 2dooB1 LYS 107 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 2dooB1 LYS 107 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.55 2dooB1 LYS 107 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2dooB1 LYS 107 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 2dooB1 LYS 108 H -0.08 0.42 -0.23 -0.55 8.42 7.98 2dooB1 LYS 108 HA -0.03 0.02 0.41 -0.75 4.32 3.96 2dooB1 LYS 108 HB2 -0.11 0.10 0.15 -0.04 1.87 1.97 2dooB1 LYS 108 HB3 -0.06 -0.05 0.00 -0.04 1.79 1.65 2dooB1 LYS 108 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.39 2dooB1 LYS 108 HG3 -0.08 0.08 0.07 -0.04 1.46 1.50 2dooB1 LYS 108 HD2 -0.11 -0.01 -0.01 -0.04 1.69 1.51 2dooB1 LYS 108 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 2dooB1 LYS 108 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 2dooB1 LYS 108 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.87 2dooB1 ASP 109 H -0.01 0.36 -0.46 -0.55 8.40 7.73 2dooB1 ASP 109 HA 0.04 0.09 0.69 -0.75 4.63 4.70 2dooB1 ASP 109 HB2 0.10 0.07 0.04 -0.04 2.71 2.89 2dooB1 ASP 109 HB3 0.14 0.01 -0.01 -0.04 2.70 2.80 2dooB1 GLY 110 H 0.01 0.42 -0.46 -0.55 8.43 7.85 2dooB1 GLY 110 HA2 0.01 0.03 0.30 -0.51 4.01 3.85 2dooB1 GLY 110 HA3 0.02 -0.01 0.43 -0.51 4.01 3.93 2dooB1 LYS 111 H 0.02 0.54 0.03 -0.55 8.42 8.46 2dooB1 LYS 111 HA 0.04 0.11 0.84 -0.75 4.32 4.55 2dooB1 LYS 111 HB2 0.06 -0.02 -0.05 -0.04 1.87 1.82 2dooB1 LYS 111 HB3 0.05 -0.02 -0.03 -0.04 1.79 1.75 2dooB1 LYS 111 HG2 0.08 0.11 -0.50 -0.04 1.46 1.12 2dooB1 LYS 111 HG3 0.11 -0.09 -0.10 -0.04 1.46 1.33 2dooB1 LYS 111 HD2 0.05 -0.10 0.01 -0.04 1.69 1.61 2dooB1 LYS 111 HD3 0.05 0.22 0.03 -0.04 1.68 1.94 2dooB1 LYS 111 HE2 0.05 -0.06 0.02 -0.04 2.99 2.96 2dooB1 LYS 111 HE3 0.06 0.18 -0.04 -0.04 2.99 3.15 2dooB1 VAL 112 H 0.03 0.07 0.06 -0.55 8.24 7.86 2dooB1 VAL 112 HA 0.00 0.06 0.40 -0.75 4.13 3.84 2dooB1 VAL 112 HB 0.03 -0.10 0.01 -0.04 2.12 2.01 2dooB1 VAL 112 HG13 0.00 0.06 -0.12 -0.04 0.97 0.87 2dooB1 VAL 112 HG23 0.02 0.01 0.01 -0.04 0.95 0.94 2dooB1 GLN 113 H -0.01 0.11 0.09 -0.55 8.47 8.12 2dooB1 GLN 113 HA -0.01 0.10 0.66 -0.75 4.36 4.36 2dooB1 GLN 113 HB2 -0.04 0.03 -0.01 -0.04 2.15 2.10 2dooB1 GLN 113 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.96 2dooB1 GLN 113 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 2dooB1 GLN 113 HG3 -0.02 0.08 -0.09 -0.04 2.39 2.32 2dooB1 GLN 113 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 2dooB1 GLN 113 HE22 -0.06 -0.07 -0.06 -0.04 7.69 7.46 2dooB1 ALA 114 H -0.03 0.04 -0.00 -0.55 8.40 7.86 2dooB1 ALA 114 HA -0.02 0.03 0.33 -0.75 4.34 3.93 2dooB1 ALA 114 HB3 -0.02 0.02 -0.30 -0.04 1.41 1.07 2dooB1 THR 115 H -0.09 0.06 0.16 -0.55 8.28 7.86 2dooB1 THR 115 HA -0.07 0.09 0.43 -0.75 4.39 4.09 2dooB1 THR 115 HB -0.15 -0.07 0.19 -0.04 4.32 4.24 2dooB1 THR 115 HG23 -0.08 0.01 -0.01 -0.04 1.22 1.09 2dooB1 ASN 116 H -0.21 0.49 0.08 -0.55 8.53 8.34 2dooB1 ASN 116 HA -0.08 0.15 0.93 -0.75 4.76 5.01 2dooB1 ASN 116 HB2 -0.75 0.01 0.13 -0.04 2.88 2.23 2dooB1 ASN 116 HB3 -0.03 0.01 0.03 -0.04 2.79 2.76 2dooB1 ASN 116 HD21 -0.29 0.00 -0.02 -0.04 7.03 6.68 2dooB1 ASN 116 HD22 -0.91 0.13 -0.01 -0.04 7.74 6.91 2dooB1 SER 117 H -0.03 0.20 0.16 -0.55 8.46 8.25 2dooB1 SER 117 HA -0.13 0.43 1.08 -0.75 4.49 5.11 2dooB1 SER 117 HB2 -0.25 -0.09 -0.07 -0.04 3.95 3.49 2dooB1 SER 117 HB3 -0.13 0.02 -0.18 -0.04 3.93 3.61 2dooB1 PHE 118 H -0.73 0.22 0.31 -0.55 8.34 7.58 2dooB1 PHE 118 HA -0.17 0.18 0.70 -0.75 4.62 4.58 2dooB1 PHE 118 HB2 -0.52 0.07 0.07 -0.04 3.15 2.72 2dooB1 PHE 118 HB3 -0.93 0.10 -0.22 -0.04 3.06 1.97 2dooB1 PHE 118 HD2 -0.37 0.08 -0.41 -0.04 7.28 6.55 2dooB1 PHE 118 HE2 -0.10 0.04 -0.30 -0.04 7.38 6.98 2dooB1 PHE 118 HZ -0.06 0.05 -0.17 -0.04 7.32 7.11 2dooB1 SER 119 H 0.08 0.38 0.24 -0.55 8.46 8.61 2dooB1 SER 119 HA -0.14 0.07 0.69 -0.75 4.49 4.36 2dooB1 SER 119 HB2 -0.09 -0.01 0.15 -0.04 3.95 3.96 2dooB1 SER 119 HB3 -0.14 -0.03 -0.03 -0.04 3.93 3.69 2dooB1 GLY 120 H -0.05 0.10 0.15 -0.55 8.43 8.08 2dooB1 GLY 120 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2dooB1 GLY 120 HA3 0.02 0.25 0.90 -0.51 4.01 4.66 2dooB1 VAL 121 H 0.01 0.10 0.19 -0.55 8.24 8.00 2dooB1 VAL 121 HA -0.05 0.16 0.58 -0.75 4.13 4.05 2dooB1 VAL 121 HB 0.04 -0.05 0.15 -0.04 2.12 2.23 2dooB1 VAL 121 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 2dooB1 VAL 121 HG23 0.01 0.01 0.08 -0.04 0.95 1.00 2dooB1 ASN 122 H -0.08 0.05 0.08 -0.55 8.53 8.04 2dooB1 ASN 122 HA -0.17 0.37 1.03 -0.75 4.76 5.24 2dooB1 ASN 122 HB2 -0.35 -0.05 0.04 -0.04 2.88 2.48 2dooB1 ASN 122 HB3 -1.56 -0.02 -0.04 -0.04 2.79 1.13 2dooB1 ASN 122 HD21 0.21 0.05 -0.07 -0.04 7.03 7.18 2dooB1 ASN 122 HD22 0.16 -0.04 -0.03 -0.04 7.74 7.79 2dooB1 TYR 123 H -0.57 0.50 0.20 -0.55 8.29 7.87 2dooB1 TYR 123 HA -0.68 0.12 0.65 -0.75 4.56 3.89 2dooB1 TYR 123 HB2 -0.49 0.09 -0.25 -0.04 3.06 2.37 2dooB1 TYR 123 HB3 -0.79 -0.04 0.01 -0.04 2.98 2.13 2dooB1 TYR 123 HD2 -0.52 -0.01 -0.09 -0.04 7.15 6.49 2dooB1 TYR 123 HE2 -0.18 0.02 -0.13 -0.04 6.85 6.51 2dooB1 TRP 124 H -0.97 0.22 0.04 -0.55 7.97 6.71 2dooB1 TRP 124 HA -0.27 0.13 0.86 -0.75 4.62 4.59 2dooB1 TRP 124 HB2 -0.23 0.05 0.11 -0.04 3.23 3.12 2dooB1 TRP 124 HB3 -0.16 -0.06 -0.06 -0.04 3.23 2.92 2dooB1 TRP 124 HD1 -0.10 0.05 0.03 -0.04 7.22 7.16 2dooB1 TRP 124 HE1 -0.00 0.04 -0.03 -0.04 10.20 10.16 2dooB1 TRP 124 HE3 -0.02 0.00 -0.12 -0.04 7.59 7.41 2dooB1 TRP 124 HZ2 0.03 0.03 -0.05 -0.04 7.44 7.40 2dooB1 TRP 124 HZ3 0.08 0.04 -0.09 -0.04 7.13 7.12 2dooB1 TRP 124 HH2 0.05 0.04 -0.06 -0.04 7.19 7.18 2dooB1 LEU 125 H -0.27 0.31 0.20 -0.55 8.37 8.06 2dooB1 LEU 125 HA -0.41 0.08 0.39 -0.75 4.35 3.65 2dooB1 LEU 125 HB2 -0.22 -0.05 -0.05 -0.04 1.64 1.29 2dooB1 LEU 125 HB3 -0.25 0.03 0.02 -0.04 1.64 1.40 2dooB1 LEU 125 HG -0.38 0.03 -0.26 -0.04 1.64 0.99 2dooB1 LEU 125 HD13 -0.51 0.01 -0.09 -0.04 0.93 0.30 2dooB1 LEU 125 HD23 -0.13 -0.01 -0.21 -0.04 0.89 0.50 2dooB1 VAL 126 H -0.16 0.47 0.02 -0.55 8.24 8.03 2dooB1 VAL 126 HA -0.12 0.23 0.74 -0.75 4.13 4.22 2dooB1 VAL 126 HB -0.27 -0.21 0.14 -0.04 2.12 1.74 2dooB1 VAL 126 HG13 -0.11 0.04 -0.11 -0.04 0.97 0.74 2dooB1 VAL 126 HG23 -0.63 0.03 -0.22 -0.04 0.95 0.08 2dooB1 LYS 127 H -0.05 0.24 -0.05 -0.55 8.42 8.01 2dooB1 LYS 127 HA -0.06 -0.06 0.32 -0.75 4.32 3.77 2dooB1 LYS 127 HB2 -0.15 0.04 -0.02 -0.04 1.87 1.70 2dooB1 LYS 127 HB3 -0.11 0.04 0.09 -0.04 1.79 1.77 2dooB1 LYS 127 HG2 -0.06 -0.01 0.07 -0.04 1.46 1.42 2dooB1 LYS 127 HG3 -0.07 0.04 0.02 -0.04 1.46 1.41 2dooB1 LYS 127 HD2 -0.03 0.05 0.04 -0.04 1.69 1.70 2dooB1 LYS 127 HD3 -0.04 -0.09 0.09 -0.04 1.68 1.60 2dooB1 LYS 127 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 2dooB1 LYS 127 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2dooB1 ASN 128 H -0.07 0.09 0.12 -0.55 8.53 8.13 2dooB1 ASN 128 HA -0.04 -0.01 0.32 -0.75 4.76 4.28 2dooB1 ASN 128 HB2 -0.10 -0.06 -0.48 -0.04 2.88 2.21 2dooB1 ASN 128 HB3 -0.06 0.10 0.10 -0.04 2.79 2.89 2dooB1 ASN 128 HD21 -0.03 0.01 0.03 -0.04 7.03 7.01 2dooB1 ASN 128 HD22 -0.04 -0.01 0.23 -0.04 7.74 7.87 2dooB1 LYS 129 H -0.07 0.52 -0.48 -0.55 8.42 7.84 2dooB1 LYS 129 HA -0.10 0.10 0.98 -0.75 4.32 4.55 2dooB1 LYS 129 HB2 -0.13 -0.02 0.00 -0.04 1.87 1.69 2dooB1 LYS 129 HB3 -0.11 -0.01 -0.03 -0.04 1.79 1.61 2dooB1 LYS 129 HG2 -0.06 0.02 -0.30 -0.04 1.46 1.07 2dooB1 LYS 129 HG3 -0.06 0.01 -0.10 -0.04 1.46 1.27 2dooB1 LYS 129 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 2dooB1 LYS 129 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2dooB1 LYS 129 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2dooB1 LYS 129 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.87 2dooB1 ILE 130 H -0.11 0.51 0.20 -0.55 8.25 8.30 2dooB1 ILE 130 HA -0.10 0.28 0.95 -0.75 4.18 4.55 2dooB1 ILE 130 HB -0.30 -0.12 0.09 -0.04 1.89 1.52 2dooB1 ILE 130 HG12 -0.17 0.08 -0.16 -0.04 1.49 1.19 2dooB1 ILE 130 HG13 -0.23 -0.08 -0.47 -0.04 1.21 0.38 2dooB1 ILE 130 HG23 -0.15 -0.00 -0.23 -0.04 0.93 0.51 2dooB1 ILE 130 HD13 -0.51 0.02 -0.17 -0.04 0.88 0.18 2dooB1 GLU 131 H 0.06 0.76 0.27 -0.55 8.60 9.14 2dooB1 GLU 131 HA 0.07 0.11 1.16 -0.75 4.29 4.87 2dooB1 GLU 131 HB2 0.42 0.04 0.08 -0.04 2.09 2.59 2dooB1 GLU 131 HB3 0.37 0.02 -0.04 -0.04 1.99 2.30 2dooB1 GLU 131 HG2 0.60 -0.05 -0.18 -0.04 2.34 2.67 2dooB1 GLU 131 HG3 0.21 -0.05 -0.43 -0.04 2.34 2.03 2dooB1 VAL 132 H -0.11 0.78 0.40 -0.55 8.24 8.75 2dooB1 VAL 132 HA 0.09 0.27 1.07 -0.75 4.13 4.81 2dooB1 VAL 132 HB -0.23 -0.06 0.08 -0.04 2.12 1.88 2dooB1 VAL 132 HG13 0.12 0.01 -0.18 -0.04 0.97 0.88 2dooB1 VAL 132 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.68 2dooB1 PHE 133 H 0.23 0.68 0.35 -0.55 8.34 9.06 2dooB1 PHE 133 HA 0.02 0.33 1.06 -0.75 4.62 5.28 2dooB1 PHE 133 HB2 0.20 -0.04 -0.14 -0.04 3.15 3.13 2dooB1 PHE 133 HB3 0.18 -0.06 0.01 -0.04 3.06 3.15 2dooB1 PHE 133 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.09 2dooB1 PHE 133 HE2 -0.09 -0.04 -0.14 -0.04 7.38 7.06 2dooB1 PHE 133 HZ -0.12 0.01 -0.11 -0.04 7.32 7.05 2dooB1 TYR 134 H -0.56 0.64 0.28 -0.55 8.29 8.10 2dooB1 TYR 134 HA -0.26 0.21 1.05 -0.75 4.56 4.80 2dooB1 TYR 134 HB2 -0.11 -0.03 0.02 -0.04 3.06 2.89 2dooB1 TYR 134 HB3 -0.27 0.04 0.27 -0.04 2.98 2.98 2dooB1 TYR 134 HD2 -0.14 0.14 0.00 -0.04 7.15 7.11 2dooB1 TYR 134 HE2 -0.09 0.02 -0.16 -0.04 6.85 6.57 2dooB1 PRO 135 HA -0.46 0.08 0.58 -0.51 4.44 4.14 2dooB1 PRO 135 HB2 -0.22 0.15 0.03 -0.04 2.28 2.20 2dooB1 PRO 135 HB3 0.03 -0.06 -0.01 -0.04 2.02 1.94 2dooB1 PRO 135 HG2 -0.55 0.22 -0.07 -0.04 2.03 1.59 2dooB1 PRO 135 HG3 -0.76 -0.05 -0.07 -0.04 2.03 1.11 2dooB1 PRO 135 HD2 -0.22 0.32 0.32 -0.04 3.68 4.05 2dooB1 PRO 135 HD3 -0.18 0.09 0.02 -0.04 3.65 3.54 2dooB1 GLY 136 H -1.35 0.11 -0.18 -0.55 8.43 6.46 2dooB1 GLY 136 HA2 -1.05 -0.02 0.24 -0.51 4.01 2.66 2dooB1 GLY 136 HA3 -0.38 0.20 0.84 -0.51 4.01 4.16 2dooB1 PRO 137 HA -0.02 0.12 0.41 -0.51 4.44 4.45 2dooB1 PRO 137 HB2 -0.02 -0.04 -0.05 -0.04 2.28 2.13 2dooB1 PRO 137 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2dooB1 PRO 137 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2dooB1 PRO 137 HG3 0.05 0.08 0.13 -0.04 2.03 2.25 2dooB1 PRO 137 HD2 -0.06 0.11 0.15 -0.04 3.68 3.84 2dooB1 PRO 137 HD3 -0.10 0.08 0.22 -0.04 3.65 3.81 2dooB1 GLY 138 H -0.25 0.34 -0.06 -0.55 8.43 7.92 2dooB1 GLY 138 HA2 -0.77 0.10 0.43 -0.51 4.01 3.25 2dooB1 GLY 138 HA3 -1.10 0.04 0.35 -0.51 4.01 2.80 2dooB1 HIS 139 H -1.24 0.19 0.11 -0.55 8.41 6.92 2dooB1 HIS 139 HA -1.03 0.12 0.37 -0.75 4.63 3.34 2dooB1 HIS 139 HB2 -0.33 0.26 0.07 -0.04 3.26 3.23 2dooB1 HIS 139 HB3 -0.32 -0.19 -0.00 -0.04 3.20 2.65 2dooB1 HIS 139 HD2 0.16 0.15 0.05 -0.04 6.97 7.28 2dooB1 HIS 139 HE1 0.52 -0.11 -0.05 -0.04 7.75 8.06 2dooB1 THR 140 H -0.21 0.09 -0.07 -0.55 8.28 7.54 2dooB1 THR 140 HA -0.16 0.60 0.71 -0.75 4.39 4.78 2dooB1 THR 140 HB 0.15 0.01 0.13 -0.04 4.32 4.58 2dooB1 THR 140 HG23 -0.50 -0.00 -0.15 -0.04 1.22 0.53 2dooB1 PRO 141 HA -0.02 0.06 0.46 -0.51 4.44 4.42 2dooB1 PRO 141 HB2 -0.08 -0.01 0.01 -0.04 2.28 2.15 2dooB1 PRO 141 HB3 -0.04 0.05 0.09 -0.04 2.02 2.09 2dooB1 PRO 141 HG2 -0.08 0.05 0.07 -0.04 2.03 2.03 2dooB1 PRO 141 HG3 -0.04 0.11 0.01 -0.04 2.03 2.08 2dooB1 PRO 141 HD2 -0.02 -0.03 0.21 -0.04 3.68 3.80 2dooB1 PRO 141 HD3 -0.00 0.60 0.32 -0.04 3.65 4.53 2dooB1 ASP 142 H 0.03 -0.03 -0.38 -0.55 8.40 7.47 2dooB1 ASP 142 HA -0.05 0.29 0.75 -0.75 4.63 4.87 2dooB1 ASP 142 HB2 -0.11 -0.09 -0.08 -0.04 2.71 2.40 2dooB1 ASP 142 HB3 -0.12 0.04 -0.28 -0.04 2.70 2.31 2dooB1 ASN 143 H 0.08 0.02 -0.16 -0.55 8.53 7.93 2dooB1 ASN 143 HA 0.14 0.23 0.53 -0.75 4.76 4.90 2dooB1 ASN 143 HB2 0.07 0.10 0.02 -0.04 2.88 3.02 2dooB1 ASN 143 HB3 0.04 -0.16 0.09 -0.04 2.79 2.72 2dooB1 ASN 143 HD21 0.03 0.20 -0.01 -0.04 7.03 7.21 2dooB1 ASN 143 HD22 0.11 0.01 0.04 -0.04 7.74 7.87 2dooB1 VAL 144 H 0.13 0.64 0.48 -0.55 8.24 8.94 2dooB1 VAL 144 HA 0.12 0.19 1.05 -0.75 4.13 4.74 2dooB1 VAL 144 HB 0.18 0.07 0.04 -0.04 2.12 2.36 2dooB1 VAL 144 HG13 0.12 0.02 -0.08 -0.04 0.97 0.99 2dooB1 VAL 144 HG23 0.21 -0.01 -0.08 -0.04 0.95 1.04 2dooB1 VAL 145 H 0.12 0.74 0.43 -0.55 8.24 8.99 2dooB1 VAL 145 HA 0.09 0.19 1.00 -0.75 4.13 4.65 2dooB1 VAL 145 HB -0.00 0.11 0.08 -0.04 2.12 2.27 2dooB1 VAL 145 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.73 2dooB1 VAL 145 HG23 0.18 0.01 -0.13 -0.04 0.95 0.97 2dooB1 VAL 146 H 0.17 0.59 0.31 -0.55 8.24 8.76 2dooB1 VAL 146 HA 0.13 0.27 1.12 -0.75 4.13 4.90 2dooB1 VAL 146 HB 0.20 -0.06 0.16 -0.04 2.12 2.38 2dooB1 VAL 146 HG13 0.02 -0.00 -0.22 -0.04 0.97 0.72 2dooB1 VAL 146 HG23 0.13 -0.01 -0.23 -0.04 0.95 0.80 2dooB1 TRP 147 H 0.22 0.93 0.38 -0.55 7.97 8.96 2dooB1 TRP 147 HA -0.18 0.21 1.03 -0.75 4.62 4.93 2dooB1 TRP 147 HB2 -0.59 -0.01 -0.08 -0.04 3.23 2.51 2dooB1 TRP 147 HB3 0.02 -0.01 0.09 -0.04 3.23 3.29 2dooB1 TRP 147 HD1 0.17 -0.06 -0.14 -0.04 7.22 7.15 2dooB1 TRP 147 HE1 0.10 0.01 -0.08 -0.04 10.20 10.19 2dooB1 TRP 147 HE3 -0.38 -0.02 -0.21 -0.04 7.59 6.94 2dooB1 TRP 147 HZ2 0.07 0.06 -0.08 -0.04 7.44 7.44 2dooB1 TRP 147 HZ3 -0.06 0.03 -0.39 -0.04 7.13 6.67 2dooB1 TRP 147 HH2 0.04 0.06 -0.18 -0.04 7.19 7.07 2dooB1 LEU 148 H -0.60 0.79 0.27 -0.55 8.37 8.27 2dooB1 LEU 148 HA -0.33 0.39 0.91 -0.75 4.35 4.58 2dooB1 LEU 148 HB2 -0.38 -0.14 0.30 -0.04 1.64 1.37 2dooB1 LEU 148 HB3 -0.26 0.03 0.15 -0.04 1.64 1.52 2dooB1 LEU 148 HG -0.14 0.04 -0.11 -0.04 1.64 1.39 2dooB1 LEU 148 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2dooB1 LEU 148 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.64 2dooB1 PRO 149 HA -0.58 0.03 0.34 -0.51 4.44 3.73 2dooB1 PRO 149 HB2 -0.08 0.22 0.08 -0.04 2.28 2.46 2dooB1 PRO 149 HB3 0.11 0.00 0.03 -0.04 2.02 2.12 2dooB1 PRO 149 HG2 0.05 -0.06 -0.21 -0.04 2.03 1.78 2dooB1 PRO 149 HG3 0.21 -0.01 -0.10 -0.04 2.03 2.09 2dooB1 PRO 149 HD2 -0.21 0.28 -0.03 -0.04 3.68 3.68 2dooB1 PRO 149 HD3 -0.27 0.46 -0.03 -0.04 3.65 3.77 2dooB1 GLU 150 H -0.21 0.22 -0.06 -0.55 8.60 8.00 2dooB1 GLU 150 HA -0.09 0.09 0.45 -0.75 4.29 3.99 2dooB1 GLU 150 HB2 -0.09 0.07 0.15 -0.04 2.09 2.18 2dooB1 GLU 150 HB3 -0.12 -0.00 0.08 -0.04 1.99 1.90 2dooB1 GLU 150 HG2 -0.07 0.00 -0.07 -0.04 2.34 2.17 2dooB1 GLU 150 HG3 -0.05 -0.00 0.11 -0.04 2.34 2.35 2dooB1 ARG 151 H -0.29 0.20 -0.20 -0.55 8.46 7.61 2dooB1 ARG 151 HA -0.11 0.23 0.94 -0.75 4.34 4.64 2dooB1 ARG 151 HB2 -0.20 -0.05 0.03 -0.04 1.90 1.64 2dooB1 ARG 151 HB3 -0.12 -0.01 0.10 -0.04 1.80 1.73 2dooB1 ARG 151 HG2 -0.14 -0.06 -0.06 -0.04 1.67 1.37 2dooB1 ARG 151 HG3 -0.10 0.04 -0.03 -0.04 1.67 1.53 2dooB1 ARG 151 HD2 -0.07 -0.08 0.02 -0.04 3.22 3.05 2dooB1 ARG 151 HD3 -0.08 0.15 -0.24 -0.04 3.22 3.01 2dooB1 LYS 152 H -0.47 0.30 -0.07 -0.55 8.42 7.62 2dooB1 LYS 152 HA -0.59 0.04 0.27 -0.75 4.32 3.29 2dooB1 LYS 152 HB2 -0.01 0.23 0.24 -0.04 1.87 2.28 2dooB1 LYS 152 HB3 0.18 -0.08 0.30 -0.04 1.79 2.14 2dooB1 LYS 152 HG2 -0.03 0.03 -0.35 -0.04 1.46 1.07 2dooB1 LYS 152 HG3 0.06 -0.00 -0.05 -0.04 1.46 1.43 2dooB1 LYS 152 HD2 0.32 -0.00 -0.03 -0.04 1.69 1.94 2dooB1 LYS 152 HD3 0.18 0.06 0.04 -0.04 1.68 1.92 2dooB1 LYS 152 HE2 0.10 -0.03 -0.01 -0.04 2.99 3.00 2dooB1 LYS 152 HE3 0.17 -0.06 -0.00 -0.04 2.99 3.06 2dooB1 ILE 153 H -0.57 0.24 -0.05 -0.55 8.25 7.32 2dooB1 ILE 153 HA -0.04 0.22 0.98 -0.75 4.18 4.59 2dooB1 ILE 153 HB -0.19 -0.06 0.06 -0.04 1.89 1.65 2dooB1 ILE 153 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 2dooB1 ILE 153 HG13 -0.15 0.06 -0.33 -0.04 1.21 0.75 2dooB1 ILE 153 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.60 2dooB1 ILE 153 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 2dooB1 LEU 154 H 0.11 0.75 0.34 -0.55 8.37 9.02 2dooB1 LEU 154 HA 0.21 0.24 1.09 -0.75 4.35 5.13 2dooB1 LEU 154 HB2 0.30 0.01 -0.07 -0.04 1.64 1.84 2dooB1 LEU 154 HB3 0.13 0.01 0.16 -0.04 1.64 1.89 2dooB1 LEU 154 HG -0.03 -0.08 -0.58 -0.04 1.64 0.91 2dooB1 LEU 154 HD13 -0.40 0.04 -0.22 -0.04 0.93 0.31 2dooB1 LEU 154 HD23 -0.06 -0.00 -0.13 -0.04 0.89 0.65 2dooB1 PHE 155 H 0.17 0.79 0.31 -0.55 8.34 9.06 2dooB1 PHE 155 HA -0.02 0.11 0.85 -0.75 4.62 4.81 2dooB1 PHE 155 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 2dooB1 PHE 155 HB3 -0.01 -0.07 0.29 -0.04 3.06 3.23 2dooB1 PHE 155 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.16 2dooB1 PHE 155 HE2 -0.04 0.03 -0.16 -0.04 7.38 7.16 2dooB1 PHE 155 HZ -0.09 0.18 0.12 -0.04 7.32 7.49 2dooB1 GLY 156 H -0.37 0.55 0.20 -0.55 8.43 8.27 2dooB1 GLY 156 HA2 -0.13 0.12 0.67 -0.51 4.01 4.16 2dooB1 GLY 156 HA3 -0.12 0.00 0.22 -0.51 4.01 3.59 2dooB1 GLY 157 H -1.58 0.24 -0.01 -0.55 8.43 6.53 2dooB1 GLY 157 HA2 -0.74 0.16 0.30 -0.51 4.01 3.22 2dooB1 GLY 157 HA3 -0.31 0.02 0.40 -0.51 4.01 3.61 2dooB1 CYS 158 H -0.28 0.12 0.17 -0.55 8.50 7.96 2dooB1 CYS 158 HA -0.23 0.14 0.59 -0.75 4.58 4.33 2dooB1 CYS 158 HB2 -0.71 -0.06 0.03 -0.04 2.97 2.18 2dooB1 CYS 158 HB3 -0.81 0.08 0.11 -0.04 2.97 2.32 2dooB1 PHE 159 H 0.01 0.31 -0.21 -0.55 8.34 7.90 2dooB1 PHE 159 HA 0.07 -0.03 0.53 -0.75 4.62 4.44 2dooB1 PHE 159 HB2 -0.07 -0.09 0.02 -0.04 3.15 2.97 2dooB1 PHE 159 HB3 -0.03 0.22 0.06 -0.04 3.06 3.27 2dooB1 PHE 159 HD2 -0.06 -0.07 -0.23 -0.04 7.28 6.89 2dooB1 PHE 159 HE2 0.03 0.06 -0.17 -0.04 7.38 7.25 2dooB1 PHE 159 HZ 0.26 -0.01 -0.40 -0.04 7.32 7.13 2dooB1 ILE 160 H 0.09 0.19 -0.34 -0.55 8.25 7.64 2dooB1 ILE 160 HA 0.09 0.04 0.36 -0.75 4.18 3.92 2dooB1 ILE 160 HB -0.07 -0.00 0.01 -0.04 1.89 1.78 2dooB1 ILE 160 HG12 0.07 -0.01 -0.07 -0.04 1.49 1.44 2dooB1 ILE 160 HG13 -0.02 -0.04 -0.18 -0.04 1.21 0.93 2dooB1 ILE 160 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 2dooB1 ILE 160 HD13 0.19 0.02 -0.20 -0.04 0.88 0.84 2dooB1 LYS 161 H -0.12 0.15 0.04 -0.55 8.42 7.94 2dooB1 LYS 161 HA -0.12 0.12 0.69 -0.75 4.32 4.26 2dooB1 LYS 161 HB2 -0.24 -0.05 0.04 -0.04 1.87 1.59 2dooB1 LYS 161 HB3 -0.12 0.38 0.01 -0.04 1.79 2.02 2dooB1 LYS 161 HG2 0.07 0.01 -0.76 -0.04 1.46 0.73 2dooB1 LYS 161 HG3 0.20 0.06 -0.00 -0.04 1.46 1.68 2dooB1 LYS 161 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 2dooB1 LYS 161 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 2dooB1 LYS 161 HE2 -0.02 -0.14 -0.01 -0.04 2.99 2.78 2dooB1 LYS 161 HE3 -0.11 -0.01 -0.00 -0.04 2.99 2.83 2dooB1 PRO 162 HA -0.22 0.08 0.14 -0.51 4.44 3.93 2dooB1 PRO 162 HB2 -0.58 0.04 -0.05 -0.04 2.28 1.64 2dooB1 PRO 162 HB3 -0.29 -0.02 0.05 -0.04 2.02 1.71 2dooB1 PRO 162 HG2 -1.60 0.03 -0.04 -0.04 2.03 0.38 2dooB1 PRO 162 HG3 -0.57 0.08 -0.06 -0.04 2.03 1.44 2dooB1 PRO 162 HD2 -0.27 0.18 -0.03 -0.04 3.68 3.52 2dooB1 PRO 162 HD3 -0.22 0.08 -0.23 -0.04 3.65 3.23 2dooB1 TYR 163 H -0.26 0.12 -0.29 -0.55 8.29 7.31 2dooB1 TYR 163 HA -0.01 0.23 0.85 -0.75 4.56 4.87 2dooB1 TYR 163 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 2dooB1 TYR 163 HB3 0.04 0.01 0.10 -0.04 2.98 3.09 2dooB1 TYR 163 HD2 0.02 0.08 -0.13 -0.04 7.15 7.07 2dooB1 TYR 163 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.75 2dooB1 GLY 164 H -0.06 0.26 -0.33 -0.55 8.43 7.76 2dooB1 GLY 164 HA2 -0.03 0.03 0.31 -0.51 4.01 3.81 2dooB1 GLY 164 HA3 0.06 0.11 0.49 -0.51 4.01 4.17 2dooB1 LEU 165 H -0.09 0.15 0.10 -0.55 8.37 7.98 2dooB1 LEU 165 HA -0.20 0.12 0.42 -0.75 4.35 3.94 2dooB1 LEU 165 HB2 -0.04 0.03 0.04 -0.04 1.64 1.63 2dooB1 LEU 165 HB3 -0.05 -0.00 -0.05 -0.04 1.64 1.50 2dooB1 LEU 165 HG -0.33 -0.03 -0.02 -0.04 1.64 1.23 2dooB1 LEU 165 HD13 -0.28 0.02 -0.00 -0.04 0.93 0.62 2dooB1 LEU 165 HD23 -1.51 -0.00 -0.16 -0.04 0.89 -0.83 2dooB1 GLY 166 H 0.08 0.01 -0.15 -0.55 8.43 7.81 2dooB1 GLY 166 HA2 0.10 0.01 0.22 -0.51 4.01 3.83 2dooB1 GLY 166 HA3 0.08 0.18 0.65 -0.51 4.01 4.41 2dooB1 ASN 167 H 0.12 0.12 0.13 -0.55 8.53 8.35 2dooB1 ASN 167 HA 0.12 0.05 0.51 -0.75 4.76 4.69 2dooB1 ASN 167 HB2 0.09 0.05 0.14 -0.04 2.88 3.12 2dooB1 ASN 167 HB3 0.11 0.02 0.19 -0.04 2.79 3.06 2dooB1 ASN 167 HD21 0.06 0.03 0.05 -0.04 7.03 7.13 2dooB1 ASN 167 HD22 0.08 0.07 0.06 -0.04 7.74 7.90 2dooB1 LEU 168 H 0.11 0.17 0.19 -0.55 8.37 8.29 2dooB1 LEU 168 HA 0.17 0.21 0.67 -0.75 4.35 4.64 2dooB1 LEU 168 HB2 0.10 0.01 0.08 -0.04 1.64 1.78 2dooB1 LEU 168 HB3 0.13 -0.01 0.13 -0.04 1.64 1.85 2dooB1 LEU 168 HG 0.14 0.15 -0.03 -0.04 1.64 1.86 2dooB1 LEU 168 HD13 0.08 -0.00 0.01 -0.04 0.93 0.98 2dooB1 LEU 168 HD23 0.29 -0.00 -0.15 -0.04 0.89 0.99 2dooB1 GLY 169 H 0.08 0.03 -0.27 -0.55 8.43 7.72 2dooB1 GLY 169 HA2 0.06 0.09 0.39 -0.51 4.01 4.04 2dooB1 GLY 169 HA3 0.06 -0.00 0.31 -0.51 4.01 3.88 2dooB1 ASP 170 H 0.08 0.09 -0.10 -0.55 8.40 7.92 2dooB1 ASP 170 HA 0.08 0.22 0.79 -0.75 4.63 4.96 2dooB1 ASP 170 HB2 0.15 0.01 0.08 -0.04 2.71 2.92 2dooB1 ASP 170 HB3 0.24 -0.06 0.21 -0.04 2.70 3.05 2dooB1 ALA 171 H 0.03 0.14 -0.61 -0.55 8.40 7.41 2dooB1 ALA 171 HA -0.15 0.22 0.52 -0.75 4.34 4.17 2dooB1 ALA 171 HB3 0.07 0.01 0.05 -0.04 1.41 1.49 2dooB1 ASN 172 H -0.12 0.69 -0.02 -0.55 8.53 8.54 2dooB1 ASN 172 HA 0.03 0.18 0.78 -0.75 4.76 5.00 2dooB1 ASN 172 HB2 -0.03 0.06 -0.11 -0.04 2.88 2.77 2dooB1 ASN 172 HB3 -0.05 -0.02 0.01 -0.04 2.79 2.70 2dooB1 ASN 172 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2dooB1 ASN 172 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 2dooB1 ILE 173 H 0.12 0.31 -0.09 -0.55 8.25 8.04 2dooB1 ILE 173 HA 0.37 0.07 0.43 -0.75 4.18 4.30 2dooB1 ILE 173 HB 0.18 0.01 0.01 -0.04 1.89 2.05 2dooB1 ILE 173 HG12 0.07 0.15 -0.27 -0.04 1.49 1.40 2dooB1 ILE 173 HG13 0.08 0.02 -0.15 -0.04 1.21 1.12 2dooB1 ILE 173 HG23 0.08 0.03 -0.07 -0.04 0.93 0.93 2dooB1 ILE 173 HD13 0.10 -0.02 0.04 -0.04 0.88 0.95 2dooB1 GLU 174 H 0.09 0.04 -0.23 -0.55 8.60 7.95 2dooB1 GLU 174 HA 0.06 0.17 0.43 -0.75 4.29 4.20 2dooB1 GLU 174 HB2 0.05 -0.03 0.00 -0.04 2.09 2.06 2dooB1 GLU 174 HB3 0.04 0.04 0.05 -0.04 1.99 2.08 2dooB1 GLU 174 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2dooB1 GLU 174 HG3 0.05 0.09 -0.00 -0.04 2.34 2.43 2dooB1 ALA 175 H 0.09 0.11 -0.36 -0.55 8.40 7.70 2dooB1 ALA 175 HA 0.07 0.18 0.87 -0.75 4.34 4.72 2dooB1 ALA 175 HB3 0.04 0.00 0.00 -0.04 1.41 1.41 2dooB1 TRP 176 H 0.28 0.25 -0.11 -0.55 7.97 7.85 2dooB1 TRP 176 HA 0.06 0.19 0.43 -0.75 4.62 4.55 2dooB1 TRP 176 HB2 -0.02 0.09 0.12 -0.04 3.23 3.38 2dooB1 TRP 176 HB3 -0.04 0.07 0.06 -0.04 3.23 3.28 2dooB1 TRP 176 HD1 -0.17 -0.10 0.01 -0.04 7.22 6.93 2dooB1 TRP 176 HE1 -1.80 0.08 -0.01 -0.04 10.20 8.43 2dooB1 TRP 176 HE3 -0.03 -0.00 -0.21 -0.04 7.59 7.31 2dooB1 TRP 176 HZ2 -0.36 0.28 0.10 -0.04 7.44 7.43 2dooB1 TRP 176 HZ3 0.03 0.02 -0.15 -0.04 7.13 6.99 2dooB1 TRP 176 HH2 0.03 0.24 0.05 -0.04 7.19 7.47 2dooB1 PRO 177 HA 0.07 0.03 0.42 -0.51 4.44 4.44 2dooB1 PRO 177 HB2 0.04 0.02 -0.08 -0.04 2.28 2.22 2dooB1 PRO 177 HB3 0.00 0.01 -0.07 -0.04 2.02 1.92 2dooB1 PRO 177 HG2 0.07 0.02 -0.09 -0.04 2.03 2.00 2dooB1 PRO 177 HG3 0.04 0.11 -0.05 -0.04 2.03 2.10 2dooB1 PRO 177 HD2 0.18 0.05 -0.35 -0.04 3.68 3.52 2dooB1 PRO 177 HD3 0.09 0.17 -0.03 -0.04 3.65 3.84 2dooB1 LYS 178 H 0.11 0.27 -0.29 -0.55 8.42 7.95 2dooB1 LYS 178 HA 0.06 0.01 0.43 -0.75 4.32 4.06 2dooB1 LYS 178 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 2dooB1 LYS 178 HB3 0.06 0.17 0.15 -0.04 1.79 2.13 2dooB1 LYS 178 HG2 0.02 0.00 -0.10 -0.04 1.46 1.34 2dooB1 LYS 178 HG3 0.02 -0.04 0.05 -0.04 1.46 1.46 2dooB1 LYS 178 HD2 0.02 -0.01 0.03 -0.04 1.69 1.68 2dooB1 LYS 178 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2dooB1 LYS 178 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2dooB1 LYS 178 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2dooB1 SER 179 H 0.16 0.55 -0.08 -0.55 8.46 8.55 2dooB1 SER 179 HA 0.03 0.17 0.46 -0.75 4.49 4.40 2dooB1 SER 179 HB2 0.38 0.06 0.05 -0.04 3.95 4.40 2dooB1 SER 179 HB3 0.10 -0.11 -0.35 -0.04 3.93 3.53 2dooB1 ALA 180 H 0.39 0.78 -0.07 -0.55 8.40 8.95 2dooB1 ALA 180 HA 0.61 -0.02 0.37 -0.75 4.34 4.55 2dooB1 ALA 180 HB3 0.20 0.01 0.01 -0.04 1.41 1.59 2dooB1 LYS 181 H 0.13 0.50 -0.33 -0.55 8.42 8.16 2dooB1 LYS 181 HA 0.05 -0.01 0.45 -0.75 4.32 4.07 2dooB1 LYS 181 HB2 0.05 0.15 0.15 -0.04 1.87 2.18 2dooB1 LYS 181 HB3 0.04 0.10 0.13 -0.04 1.79 2.02 2dooB1 LYS 181 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2dooB1 LYS 181 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.42 2dooB1 LYS 181 HD2 0.01 0.01 -0.10 -0.04 1.69 1.56 2dooB1 LYS 181 HD3 0.01 -0.00 -0.37 -0.04 1.68 1.28 2dooB1 LYS 181 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 2dooB1 LYS 181 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dooB1 LEU 182 H 0.06 0.54 -0.05 -0.55 8.37 8.38 2dooB1 LEU 182 HA 0.01 -0.01 0.40 -0.75 4.35 4.00 2dooB1 LEU 182 HB2 0.02 -0.00 0.15 -0.04 1.64 1.77 2dooB1 LEU 182 HB3 0.04 0.22 0.23 -0.04 1.64 2.09 2dooB1 LEU 182 HG 0.24 -0.04 -0.19 -0.04 1.64 1.61 2dooB1 LEU 182 HD13 0.05 -0.04 0.04 -0.04 0.93 0.95 2dooB1 LEU 182 HD23 -0.00 0.04 0.05 -0.04 0.89 0.94 2dooB1 LEU 183 H 0.09 0.56 -0.23 -0.55 8.37 8.24 2dooB1 LEU 183 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 2dooB1 LEU 183 HB2 -0.03 0.11 0.06 -0.04 1.64 1.73 2dooB1 LEU 183 HB3 0.14 0.10 0.06 -0.04 1.64 1.89 2dooB1 LEU 183 HG 0.12 -0.05 -0.21 -0.04 1.64 1.46 2dooB1 LEU 183 HD13 0.18 -0.01 -0.07 -0.04 0.93 0.99 2dooB1 LEU 183 HD23 -0.08 -0.01 -0.12 -0.04 0.89 0.64 2dooB1 LYS 184 H 0.06 0.57 -0.21 -0.55 8.42 8.29 2dooB1 LYS 184 HA 0.02 -0.03 0.28 -0.75 4.32 3.84 2dooB1 LYS 184 HB2 0.05 0.15 0.07 -0.04 1.87 2.10 2dooB1 LYS 184 HB3 0.01 0.10 0.07 -0.04 1.79 1.93 2dooB1 LYS 184 HG2 -0.00 0.00 -0.12 -0.04 1.46 1.30 2dooB1 LYS 184 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 2dooB1 LYS 184 HD2 0.01 -0.11 -0.07 -0.04 1.69 1.48 2dooB1 LYS 184 HD3 0.02 0.07 -0.21 -0.04 1.68 1.52 2dooB1 LYS 184 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2dooB1 LYS 184 HE3 0.00 0.07 -0.04 -0.04 2.99 2.98 2dooB1 SER 185 H -0.04 0.50 -0.24 -0.55 8.46 8.13 2dooB1 SER 185 HA -0.08 0.04 0.47 -0.75 4.49 4.16 2dooB1 SER 185 HB2 -0.07 -0.06 0.06 -0.04 3.95 3.84 2dooB1 SER 185 HB3 -0.04 0.00 0.07 -0.04 3.93 3.92 2dooB1 LYS 186 H -0.24 0.39 -0.28 -0.55 8.42 7.74 2dooB1 LYS 186 HA -0.46 0.06 0.58 -0.75 4.32 3.75 2dooB1 LYS 186 HB2 -0.56 0.01 0.06 -0.04 1.87 1.34 2dooB1 LYS 186 HB3 -0.78 0.07 0.13 -0.04 1.79 1.17 2dooB1 LYS 186 HG2 -2.23 -0.05 -0.11 -0.04 1.46 -0.97 2dooB1 LYS 186 HG3 -2.11 -0.02 -0.26 -0.04 1.46 -0.98 2dooB1 LYS 186 HD2 -0.59 0.01 0.03 -0.04 1.69 1.10 2dooB1 LYS 186 HD3 -0.67 0.00 -0.04 -0.04 1.68 0.93 2dooB1 LYS 186 HE2 -0.66 -0.01 -0.06 -0.04 2.99 2.23 2dooB1 LYS 186 HE3 -0.29 -0.03 -0.05 -0.04 2.99 2.58 2dooB1 TYR 187 H -0.28 0.60 -0.11 -0.55 8.29 7.94 2dooB1 TYR 187 HA -0.57 0.17 0.90 -0.75 4.56 4.31 2dooB1 TYR 187 HB2 -0.27 0.10 0.03 -0.04 3.06 2.88 2dooB1 TYR 187 HB3 -0.45 -0.09 0.11 -0.04 2.98 2.51 2dooB1 TYR 187 HD2 -1.27 0.03 -0.09 -0.04 7.15 5.78 2dooB1 TYR 187 HE2 -1.17 -0.02 -0.14 -0.04 6.85 5.48 2dooB1 GLY 188 H -0.15 0.28 -0.32 -0.55 8.43 7.70 2dooB1 GLY 188 HA2 -0.01 0.03 0.46 -0.51 4.01 3.98 2dooB1 GLY 188 HA3 -0.04 0.07 0.33 -0.51 4.01 3.85 2dooB1 LYS 189 H -0.06 0.08 -0.44 -0.55 8.42 7.45 2dooB1 LYS 189 HA 0.04 0.16 0.62 -0.75 4.32 4.39 2dooB1 LYS 189 HB2 0.09 0.00 0.10 -0.04 1.87 2.02 2dooB1 LYS 189 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2dooB1 LYS 189 HG2 -0.07 -0.01 -0.04 -0.04 1.46 1.30 2dooB1 LYS 189 HG3 0.12 0.01 -0.18 -0.04 1.46 1.36 2dooB1 LYS 189 HD2 0.12 -0.00 -0.03 -0.04 1.69 1.74 2dooB1 LYS 189 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 2dooB1 LYS 189 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2dooB1 LYS 189 HE3 -0.10 0.08 0.00 -0.04 2.99 2.94 2dooB1 ALA 190 H 0.08 0.35 -0.43 -0.55 8.40 7.86 2dooB1 ALA 190 HA 0.52 0.05 0.41 -0.75 4.34 4.56 2dooB1 ALA 190 HB3 0.22 -0.01 -0.01 -0.04 1.41 1.57 2dooB1 LYS 191 H 0.16 0.60 0.44 -0.55 8.42 9.06 2dooB1 LYS 191 HA 0.06 0.07 0.74 -0.75 4.32 4.44 2dooB1 LYS 191 HB2 0.02 0.13 0.22 -0.04 1.87 2.19 2dooB1 LYS 191 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 2dooB1 LYS 191 HG2 0.04 -0.04 0.07 -0.04 1.46 1.49 2dooB1 LYS 191 HG3 0.07 0.06 0.11 -0.04 1.46 1.66 2dooB1 LYS 191 HD2 0.00 0.14 0.04 -0.04 1.69 1.83 2dooB1 LYS 191 HD3 0.01 -0.06 0.05 -0.04 1.68 1.63 2dooB1 LYS 191 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2dooB1 LYS 191 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 2dooB1 LEU 192 H 0.07 0.35 0.26 -0.55 8.37 8.49 2dooB1 LEU 192 HA 0.03 0.38 1.01 -0.75 4.35 5.01 2dooB1 LEU 192 HB2 -0.00 -0.11 0.06 -0.04 1.64 1.54 2dooB1 LEU 192 HB3 0.00 0.02 -0.02 -0.04 1.64 1.60 2dooB1 LEU 192 HG -0.01 -0.04 -0.26 -0.04 1.64 1.30 2dooB1 LEU 192 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2dooB1 LEU 192 HD23 0.00 0.06 -0.04 -0.04 0.89 0.87 2dooB1 VAL 193 H 0.02 0.68 0.13 -0.55 8.24 8.53 2dooB1 VAL 193 HA 0.04 0.24 0.95 -0.75 4.13 4.60 2dooB1 VAL 193 HB 0.01 -0.03 -0.12 -0.04 2.12 1.94 2dooB1 VAL 193 HG13 -0.00 -0.01 -0.25 -0.04 0.97 0.67 2dooB1 VAL 193 HG23 0.05 -0.03 -0.41 -0.04 0.95 0.53 2dooB1 VAL 194 H 0.00 0.70 0.32 -0.55 8.24 8.71 2dooB1 VAL 194 HA -0.00 0.24 1.02 -0.75 4.13 4.63 2dooB1 VAL 194 HB 0.21 -0.15 0.19 -0.04 2.12 2.34 2dooB1 VAL 194 HG13 0.12 0.05 -0.15 -0.04 0.97 0.96 2dooB1 VAL 194 HG23 0.04 0.00 -0.17 -0.04 0.95 0.78 2dooB1 PRO 195 HA -0.20 0.09 0.57 -0.51 4.44 4.40 2dooB1 PRO 195 HB2 -0.02 -0.06 -0.03 -0.04 2.28 2.12 2dooB1 PRO 195 HB3 -0.09 0.14 0.06 -0.04 2.02 2.09 2dooB1 PRO 195 HG2 -0.03 0.17 -0.05 -0.04 2.03 2.09 2dooB1 PRO 195 HG3 -0.06 -0.10 -0.11 -0.04 2.03 1.72 2dooB1 PRO 195 HD2 0.03 0.29 0.07 -0.04 3.68 4.02 2dooB1 PRO 195 HD3 -0.02 0.31 0.35 -0.04 3.65 4.25 2dooB1 SER 196 H -0.24 0.43 0.15 -0.55 8.46 8.25 2dooB1 SER 196 HA -0.16 0.23 0.69 -0.75 4.49 4.50 2dooB1 SER 196 HB2 -0.44 0.03 -0.15 -0.04 3.95 3.35 2dooB1 SER 196 HB3 -0.84 0.01 -0.03 -0.04 3.93 3.03 2dooB1 HIS 197 H -0.17 0.08 -0.01 -0.55 8.41 7.77 2dooB1 HIS 197 HA -0.25 0.40 0.99 -0.75 4.63 5.02 2dooB1 HIS 197 HB2 -0.17 -0.02 0.07 -0.04 3.26 3.10 2dooB1 HIS 197 HB3 -0.21 0.03 0.18 -0.04 3.20 3.16 2dooB1 HIS 197 HD2 -0.18 0.04 -0.02 -0.04 6.97 6.77 2dooB1 HIS 197 HE1 0.00 -0.05 -0.10 -0.04 7.75 7.55 2dooB1 SER 198 H 0.05 0.30 -0.20 -0.55 8.46 8.06 2dooB1 SER 198 HA 0.15 0.10 0.45 -0.75 4.49 4.43 2dooB1 SER 198 HB2 0.37 -0.05 0.08 -0.04 3.95 4.31 2dooB1 SER 198 HB3 0.22 0.13 -0.06 -0.04 3.93 4.18 2dooB1 GLU 199 H 0.18 0.08 0.08 -0.55 8.60 8.39 2dooB1 GLU 199 HA 0.09 0.00 0.31 -0.75 4.29 3.94 2dooB1 GLU 199 HB2 0.12 -0.01 -0.03 -0.04 2.09 2.13 2dooB1 GLU 199 HB3 0.06 0.08 0.10 -0.04 1.99 2.19 2dooB1 GLU 199 HG2 0.12 -0.05 0.11 -0.04 2.34 2.48 2dooB1 GLU 199 HG3 0.08 0.02 0.04 -0.04 2.34 2.43 2dooB1 VAL 200 H -0.01 0.05 0.19 -0.55 8.24 7.91 2dooB1 VAL 200 HA -0.00 0.15 0.68 -0.75 4.13 4.21 2dooB1 VAL 200 HB -0.02 -0.04 0.13 -0.04 2.12 2.14 2dooB1 VAL 200 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2dooB1 VAL 200 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 2dooB1 GLY 201 H 0.01 0.52 0.34 -0.55 8.43 8.75 2dooB1 GLY 201 HA2 0.02 0.16 0.75 -0.51 4.01 4.44 2dooB1 GLY 201 HA3 0.02 -0.03 0.37 -0.51 4.01 3.86 2dooB1 ASP 202 H 0.02 0.06 0.18 -0.55 8.40 8.12 2dooB1 ASP 202 HA 0.03 0.36 0.88 -0.75 4.63 5.15 2dooB1 ASP 202 HB2 0.03 0.06 0.23 -0.04 2.71 2.98 2dooB1 ASP 202 HB3 0.02 0.12 0.09 -0.04 2.70 2.90 2dooB1 ALA 203 H 0.04 0.44 0.06 -0.55 8.40 8.39 2dooB1 ALA 203 HA 0.04 0.04 0.26 -0.75 4.34 3.93 2dooB1 ALA 203 HB3 0.04 0.08 0.12 -0.04 1.41 1.61 2dooB1 SER 204 H 0.02 0.06 -0.65 -0.55 8.46 7.34 2dooB1 SER 204 HA 0.01 0.08 0.43 -0.75 4.49 4.25 2dooB1 SER 204 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 2dooB1 SER 204 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2dooB1 LEU 205 H -0.00 0.67 -0.17 -0.55 8.37 8.33 2dooB1 LEU 205 HA -0.07 0.05 0.43 -0.75 4.35 4.01 2dooB1 LEU 205 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.56 2dooB1 LEU 205 HB3 -0.08 -0.03 -0.01 -0.04 1.64 1.47 2dooB1 LEU 205 HG -0.01 0.04 0.07 -0.04 1.64 1.69 2dooB1 LEU 205 HD13 -0.04 0.03 -0.05 -0.04 0.93 0.84 2dooB1 LEU 205 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.68 2dooB1 LEU 206 H 0.01 0.45 -0.41 -0.55 8.37 7.88 2dooB1 LEU 206 HA 0.07 0.04 0.37 -0.75 4.35 4.08 2dooB1 LEU 206 HB2 0.03 0.18 0.17 -0.04 1.64 1.97 2dooB1 LEU 206 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 2dooB1 LEU 206 HG 0.04 -0.08 -0.03 -0.04 1.64 1.53 2dooB1 LEU 206 HD13 0.04 0.04 -0.07 -0.04 0.93 0.90 2dooB1 LEU 206 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.73 2dooB1 LYS 207 H 0.00 0.23 -0.10 -0.55 8.42 8.01 2dooB1 LYS 207 HA -0.00 0.06 0.39 -0.75 4.32 4.01 2dooB1 LYS 207 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 2dooB1 LYS 207 HB3 -0.01 0.14 0.18 -0.04 1.79 2.05 2dooB1 LYS 207 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 2dooB1 LYS 207 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.43 2dooB1 LYS 207 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2dooB1 LYS 207 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 2dooB1 LYS 207 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2dooB1 LYS 207 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dooB1 LEU 208 H -0.03 0.57 -0.07 -0.55 8.37 8.29 2dooB1 LEU 208 HA -0.05 0.02 0.40 -0.75 4.35 3.96 2dooB1 LEU 208 HB2 -0.10 -0.03 0.13 -0.04 1.64 1.60 2dooB1 LEU 208 HB3 -0.10 0.15 0.10 -0.04 1.64 1.75 2dooB1 LEU 208 HG -0.02 0.08 0.06 -0.04 1.64 1.72 2dooB1 LEU 208 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2dooB1 LEU 208 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2dooB1 THR 209 H -0.07 0.45 -0.48 -0.55 8.28 7.63 2dooB1 THR 209 HA -0.22 0.14 0.22 -0.75 4.39 3.77 2dooB1 THR 209 HB 0.01 0.18 0.12 -0.04 4.32 4.59 2dooB1 THR 209 HG23 -0.22 -0.00 -0.12 -0.04 1.22 0.84 2dooB1 LEU 210 H -0.04 0.50 -0.18 -0.55 8.37 8.09 2dooB1 LEU 210 HA -0.09 -0.01 0.38 -0.75 4.35 3.88 2dooB1 LEU 210 HB2 0.03 0.05 -0.01 -0.04 1.64 1.66 2dooB1 LEU 210 HB3 -0.02 0.15 0.19 -0.04 1.64 1.92 2dooB1 LEU 210 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 2dooB1 LEU 210 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2dooB1 LEU 210 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 2dooB1 GLU 211 H -0.07 0.60 -0.09 -0.55 8.60 8.49 2dooB1 GLU 211 HA -0.06 -0.01 0.41 -0.75 4.29 3.87 2dooB1 GLU 211 HB2 -0.06 0.11 0.12 -0.04 2.09 2.23 2dooB1 GLU 211 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 2dooB1 GLU 211 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 2dooB1 GLU 211 HG3 -0.03 0.05 0.03 -0.04 2.34 2.34 2dooB1 GLN 212 H -0.17 0.55 -0.28 -0.55 8.47 8.02 2dooB1 GLN 212 HA -0.14 -0.00 0.43 -0.75 4.36 3.90 2dooB1 GLN 212 HB2 -0.32 0.19 0.13 -0.04 2.15 2.11 2dooB1 GLN 212 HB3 -0.27 -0.18 -0.04 -0.04 2.02 1.49 2dooB1 GLN 212 HG2 -0.12 0.09 0.03 -0.04 2.40 2.37 2dooB1 GLN 212 HG3 -0.15 0.07 -0.16 -0.04 2.39 2.11 2dooB1 GLN 212 HE21 0.03 0.04 -0.29 -0.04 6.97 6.70 2dooB1 GLN 212 HE22 0.00 0.41 -0.15 -0.04 7.69 7.92 2dooB1 ALA 213 H -0.37 0.54 -0.21 -0.55 8.40 7.82 2dooB1 ALA 213 HA -0.55 -0.00 0.45 -0.75 4.34 3.48 2dooB1 ALA 213 HB3 -0.51 0.02 0.00 -0.04 1.41 0.89 2dooB1 VAL 214 H -0.13 0.61 -0.06 -0.55 8.24 8.10 2dooB1 VAL 214 HA -0.04 0.02 0.43 -0.75 4.13 3.79 2dooB1 VAL 214 HB -0.06 0.10 0.18 -0.04 2.12 2.29 2dooB1 VAL 214 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.76 2dooB1 VAL 214 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 2dooB1 LYS 215 H -0.09 0.68 -0.09 -0.55 8.42 8.36 2dooB1 LYS 215 HA -0.04 -0.01 0.36 -0.75 4.32 3.87 2dooB1 LYS 215 HB2 -0.05 0.00 0.11 -0.04 1.87 1.89 2dooB1 LYS 215 HB3 -0.08 0.08 0.17 -0.04 1.79 1.91 2dooB1 LYS 215 HG2 -0.04 0.01 -0.30 -0.04 1.46 1.09 2dooB1 LYS 215 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 2dooB1 LYS 215 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2dooB1 LYS 215 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 2dooB1 LYS 215 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2dooB1 LYS 215 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2dooB1 GLY 216 H -0.13 0.61 -0.26 -0.55 8.43 8.10 2dooB1 GLY 216 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.77 2dooB1 GLY 216 HA3 -0.09 0.01 0.33 -0.51 4.01 3.74 2dooB1 LEU 217 H -0.04 0.64 -0.05 -0.55 8.37 8.38 2dooB1 LEU 217 HA 0.03 -0.03 0.40 -0.75 4.35 4.00 2dooB1 LEU 217 HB2 0.03 0.14 0.15 -0.04 1.64 1.92 2dooB1 LEU 217 HB3 0.00 0.03 0.17 -0.04 1.64 1.80 2dooB1 LEU 217 HG 0.02 -0.00 -0.21 -0.04 1.64 1.40 2dooB1 LEU 217 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2dooB1 LEU 217 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 2dooB1 ASN 218 H -0.01 0.58 -0.14 -0.55 8.53 8.40 2dooB1 ASN 218 HA 0.00 -0.06 0.32 -0.75 4.76 4.27 2dooB1 ASN 218 HB2 -0.01 0.15 0.11 -0.04 2.88 3.09 2dooB1 ASN 218 HB3 -0.01 -0.11 0.06 -0.04 2.79 2.69 2dooB1 ASN 218 HD21 -0.02 -0.12 -0.12 -0.04 7.03 6.74 2dooB1 ASN 218 HD22 -0.02 -0.05 -0.11 -0.04 7.74 7.52 2dooB1 GLU 219 H -0.00 0.30 -0.82 -0.55 8.60 7.53 2dooB1 GLU 219 HA 0.00 0.12 0.63 -0.75 4.29 4.29 2dooB1 GLU 219 HB2 0.00 0.12 0.10 -0.04 2.09 2.27 2dooB1 GLU 219 HB3 0.01 -0.10 0.06 -0.04 1.99 1.91 2dooB1 GLU 219 HG2 -0.00 -0.06 -0.10 -0.04 2.34 2.13 2dooB1 GLU 219 HG3 -0.01 0.20 -0.10 -0.04 2.34 2.39