============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 20 0.900 -31.324 46.839 48.503 -99.200 -91.000 PHE 22 1.000 -30.844 46.147 41.969 -99.200 -91.000 TYR 33 0.840 -34.934 48.932 10.710 -99.200 -91.000 PHE 51 1.000 -29.279 51.037 43.709 -99.200 -91.000 TYR 53 0.840 -34.616 52.780 38.346 -99.200 -91.000 PHE 60 1.000 -33.317 48.651 33.959 -99.200 -91.000 PHE 64 1.000 -35.148 48.812 20.535 -99.200 -91.000 TYR 67 0.840 -25.574 52.242 12.734 -99.200 -91.000 TYR 74 0.840 -20.720 43.710 16.013 -99.200 -91.000 PHE 75 1.000 -24.348 47.793 18.070 -99.200 -91.000 PHE 79 1.000 -30.823 41.022 17.409 -99.200 -91.000 TYR 83 0.840 -26.415 43.078 20.847 -99.200 -91.000 TRP 85 1.040 -25.218 44.983 26.301 -99.200 -91.000 TRP6 85 1.020 -25.040 45.998 28.433 -99.200 -91.000 PHE 91 1.000 -20.707 55.156 38.626 -99.200 -91.000 PHE 110 1.000 -34.691 43.695 19.244 -99.200 -91.000 TYR 112 0.840 -33.212 44.333 26.103 -99.200 -91.000 HIS 115 0.900 -27.386 37.608 35.484 -99.200 -91.000 PHE 121 1.000 -21.575 53.117 43.040 -99.200 -91.000 TRP 135 1.040 -26.972 58.147 33.069 -99.200 -91.000 TRP6 135 1.020 -24.713 57.842 33.740 -99.200 -91.000 TYR 143 0.840 -12.433 51.307 20.143 -99.200 -91.000 HIS 155 0.900 -23.022 59.410 29.976 -99.200 -91.000 HIS 164 0.900 -22.260 68.264 34.806 -99.200 -91.000 HIS 165 0.900 -19.306 61.129 41.086 -99.200 -91.000 PHE 169 1.000 -21.710 54.412 30.978 -99.200 -91.000 TYR 173 0.840 -21.893 47.567 22.604 -99.200 -91.000 TYR 184 0.840 -12.543 56.335 12.917 -99.200 -91.000 HIS 185 0.900 -19.963 52.933 13.775 -99.200 -91.000 PHE 186 1.000 -16.977 59.389 16.121 -99.200 -91.000 HIS 189 0.900 -25.800 56.108 23.554 -99.200 -91.000 HIS 196 0.900 -39.079 59.766 40.141 -99.200 -91.000 TYR 200 0.840 -36.316 57.569 41.118 -99.200 -91.000 TYR 206 0.840 -37.255 58.704 24.273 -99.200 -91.000 TYR 213 0.840 -19.960 54.861 9.673 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2otbB1 VAL 7 H 0.05 0.11 0.04 -0.55 8.24 7.89 2otbB1 VAL 7 HA 0.02 0.06 0.50 -0.75 4.13 3.95 2otbB1 VAL 7 HB 0.07 0.01 0.04 -0.04 2.12 2.21 2otbB1 VAL 7 HG13 0.08 0.00 -0.24 -0.04 0.97 0.76 2otbB1 VAL 7 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 2otbB1 ILE 8 H 0.08 0.08 -0.24 -0.55 8.25 7.62 2otbB1 ILE 8 HA -0.11 0.12 0.75 -0.75 4.18 4.19 2otbB1 ILE 8 HB 0.12 -0.03 0.05 -0.04 1.89 1.98 2otbB1 ILE 8 HG12 -0.08 0.03 -0.15 -0.04 1.49 1.25 2otbB1 ILE 8 HG13 0.08 -0.03 -0.08 -0.04 1.21 1.15 2otbB1 ILE 8 HG23 -0.11 0.03 -0.17 -0.04 0.93 0.63 2otbB1 ILE 8 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 2otbB1 LYS 9 H -0.07 0.12 0.04 -0.55 8.42 7.95 2otbB1 LYS 9 HA 0.08 0.17 0.50 -0.75 4.32 4.31 2otbB1 PRO 10 HA 0.34 0.01 0.42 -0.51 4.44 4.69 2otbB1 PRO 10 HB2 0.10 0.02 0.01 -0.04 2.28 2.38 2otbB1 PRO 10 HB3 0.11 0.02 0.13 -0.04 2.02 2.23 2otbB1 PRO 10 HG2 0.06 0.03 0.10 -0.04 2.03 2.18 2otbB1 PRO 10 HG3 0.04 0.04 0.09 -0.04 2.03 2.17 2otbB1 PRO 10 HD2 0.06 0.10 0.25 -0.04 3.68 4.04 2otbB1 PRO 10 HD3 0.08 0.18 0.18 -0.04 3.65 4.06 2otbB1 ASP 11 H 0.08 0.12 -0.35 -0.55 8.40 7.71 2otbB1 ASP 11 HA 0.14 0.35 1.03 -0.75 4.63 5.39 2otbB1 ASP 11 HB2 0.08 -0.02 -0.09 -0.04 2.71 2.63 2otbB1 ASP 11 HB3 0.06 -0.06 0.12 -0.04 2.70 2.77 2otbB1 MET 12 H 0.21 0.56 0.33 -0.55 8.47 9.02 2otbB1 MET 12 HA -0.01 0.23 1.08 -0.75 4.52 5.06 2otbB1 MET 12 HB2 0.30 -0.03 0.03 -0.04 2.15 2.41 2otbB1 MET 12 HB3 -0.23 -0.00 0.03 -0.04 2.03 1.79 2otbB1 MET 12 HG2 -0.00 0.09 -0.33 -0.04 2.63 2.35 2otbB1 MET 12 HG3 -0.19 -0.01 -0.08 -0.04 2.56 2.23 2otbB1 MET 12 HE3 -1.03 0.01 -0.19 -0.04 2.10 0.85 2otbB1 LYS 13 H -0.02 0.55 0.55 -0.55 8.42 8.94 2otbB1 LYS 13 HA 0.06 0.22 0.98 -0.75 4.32 4.82 2otbB1 LYS 13 HB2 -0.01 -0.14 0.16 -0.04 1.87 1.85 2otbB1 LYS 13 HB3 0.01 0.05 0.21 -0.04 1.79 2.01 2otbB1 LYS 13 HG2 0.02 0.04 0.08 -0.04 1.46 1.56 2otbB1 LYS 13 HG3 0.01 0.03 0.09 -0.04 1.46 1.54 2otbB1 LYS 13 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.66 2otbB1 LYS 13 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 2otbB1 LYS 13 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 2otbB1 LYS 13 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.94 2otbB1 ILE 14 H 0.03 0.58 0.33 -0.55 8.25 8.64 2otbB1 ILE 14 HA 0.05 0.22 0.96 -0.75 4.18 4.65 2otbB1 ILE 14 HB 0.01 -0.16 -0.12 -0.04 1.89 1.58 2otbB1 ILE 14 HG12 0.49 0.05 -0.21 -0.04 1.49 1.78 2otbB1 ILE 14 HG13 0.24 -0.07 -0.68 -0.04 1.21 0.67 2otbB1 ILE 14 HG23 -0.22 0.02 -0.30 -0.04 0.93 0.38 2otbB1 ILE 14 HD13 -0.22 0.03 -0.27 -0.04 0.88 0.38 2otbB1 LYS 15 H -0.16 0.63 0.37 -0.55 8.42 8.72 2otbB1 LYS 15 HA -0.06 0.29 1.06 -0.75 4.32 4.85 2otbB1 LYS 15 HB2 -0.03 -0.05 0.15 -0.04 1.87 1.90 2otbB1 LYS 15 HB3 -0.02 0.03 0.17 -0.04 1.79 1.92 2otbB1 LEU 16 H -0.03 0.62 0.44 -0.55 8.37 8.85 2otbB1 LEU 16 HA 0.02 0.25 0.94 -0.75 4.35 4.80 2otbB1 LEU 16 HB2 0.25 0.04 0.00 -0.04 1.64 1.89 2otbB1 LEU 16 HB3 -0.09 0.02 -0.21 -0.04 1.64 1.32 2otbB1 LEU 16 HG 0.02 -0.02 -0.03 -0.04 1.64 1.56 2otbB1 LEU 16 HD13 0.16 -0.01 -0.47 -0.04 0.93 0.58 2otbB1 LEU 16 HD23 0.29 0.01 -0.24 -0.04 0.89 0.90 2otbB1 LYS 17 H 0.08 0.56 0.38 -0.55 8.42 8.89 2otbB1 LYS 17 HA 0.07 0.24 1.02 -0.75 4.32 4.90 2otbB1 LYS 17 HB2 0.02 0.00 0.05 -0.04 1.87 1.91 2otbB1 LYS 17 HB3 0.01 -0.02 0.18 -0.04 1.79 1.91 2otbB1 LYS 17 HG2 -0.02 -0.02 -0.22 -0.04 1.46 1.15 2otbB1 LYS 17 HG3 0.03 0.05 0.05 -0.04 1.46 1.54 2otbB1 MET 18 H 0.13 0.72 0.38 -0.55 8.47 9.15 2otbB1 MET 18 HA -0.03 0.30 1.03 -0.75 4.52 5.07 2otbB1 MET 18 HB2 0.31 0.01 -0.13 -0.04 2.15 2.30 2otbB1 MET 18 HB3 0.37 -0.05 0.10 -0.04 2.03 2.41 2otbB1 MET 18 HG2 0.07 -0.05 -0.68 -0.04 2.63 1.93 2otbB1 MET 18 HG3 0.01 0.06 -0.29 -0.04 2.56 2.29 2otbB1 MET 18 HE3 -0.34 0.02 -0.20 -0.04 2.10 1.54 2otbB1 GLU 19 H -0.25 0.67 0.39 -0.55 8.60 8.87 2otbB1 GLU 19 HA -0.14 0.15 1.00 -0.75 4.29 4.55 2otbB1 GLU 19 HB2 -0.21 0.01 0.29 -0.04 2.09 2.14 2otbB1 GLU 19 HB3 -0.07 0.01 0.13 -0.04 1.99 2.01 2otbB1 GLY 20 H -0.62 0.76 0.41 -0.55 8.43 8.43 2otbB1 GLY 20 HA2 -0.30 0.30 1.08 -0.51 4.01 4.58 2otbB1 GLY 20 HA3 -0.93 -0.05 0.27 -0.51 4.01 2.79 2otbB1 ASN 21 H -0.16 0.42 0.21 -0.55 8.53 8.46 2otbB1 ASN 21 HA -0.02 0.41 0.64 -0.75 4.76 5.04 2otbB1 ASN 21 HB2 -0.10 0.04 -0.21 -0.04 2.88 2.57 2otbB1 ASN 21 HB3 -0.05 -0.07 0.13 -0.04 2.79 2.76 2otbB1 ASN 21 HD21 -0.02 0.07 -0.19 -0.04 7.03 6.85 2otbB1 ASN 21 HD22 -0.05 0.00 -0.09 -0.04 7.74 7.56 2otbB1 VAL 22 H 0.20 0.66 0.16 -0.55 8.24 8.71 2otbB1 VAL 22 HA -0.04 0.19 1.07 -0.75 4.13 4.60 2otbB1 VAL 22 HB -0.73 0.09 0.02 -0.04 2.12 1.45 2otbB1 VAL 22 HG13 -0.63 -0.01 -0.22 -0.04 0.97 0.07 2otbB1 VAL 22 HG23 -0.22 -0.02 -0.26 -0.04 0.95 0.41 2otbB1 ASN 23 H 0.03 0.47 0.13 -0.55 8.53 8.62 2otbB1 ASN 23 HA 0.04 -0.06 0.39 -0.75 4.76 4.37 2otbB1 ASN 23 HB2 0.02 0.05 -0.26 -0.04 2.88 2.65 2otbB1 ASN 23 HB3 0.05 0.10 0.27 -0.04 2.79 3.16 2otbB1 ASN 23 HD21 0.10 0.38 0.04 -0.04 7.03 7.51 2otbB1 ASN 23 HD22 0.05 0.07 0.01 -0.04 7.74 7.83 2otbB1 GLY 24 H 0.03 0.09 -0.31 -0.55 8.43 7.70 2otbB1 GLY 24 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 2otbB1 GLY 24 HA3 0.05 0.14 0.47 -0.51 4.01 4.15 2otbB1 HIS 25 H 0.18 0.64 -0.46 -0.55 8.41 8.23 2otbB1 HIS 25 HA 0.10 0.13 0.82 -0.75 4.63 4.92 2otbB1 HIS 25 HB2 0.13 0.04 0.07 -0.04 3.26 3.46 2otbB1 HIS 25 HB3 0.24 -0.05 0.16 -0.04 3.20 3.51 2otbB1 HIS 25 HD2 0.49 -0.18 -0.35 -0.04 6.97 6.88 2otbB1 HIS 25 HE1 0.07 -0.03 -0.06 -0.04 7.75 7.68 2otbB1 ALA 26 H -0.19 0.16 0.21 -0.55 8.40 8.03 2otbB1 ALA 26 HA -0.07 0.24 0.87 -0.75 4.34 4.62 2otbB1 ALA 26 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.37 2otbB1 PHE 27 H -0.36 0.63 0.40 -0.55 8.34 8.45 2otbB1 PHE 27 HA 0.05 0.07 0.34 -0.75 4.62 4.31 2otbB1 PHE 27 HB2 0.16 0.07 0.14 -0.04 3.15 3.48 2otbB1 PHE 27 HB3 0.28 0.15 -0.13 -0.04 3.06 3.31 2otbB1 PHE 27 HD2 0.27 0.09 -0.42 -0.04 7.28 7.17 2otbB1 PHE 27 HE2 0.08 -0.04 -0.25 -0.04 7.38 7.12 2otbB1 PHE 27 HZ 0.06 -0.02 -0.22 -0.04 7.32 7.09 2otbB1 VAL 28 H 0.25 0.51 0.39 -0.55 8.24 8.83 2otbB1 VAL 28 HA 0.05 0.37 1.20 -0.75 4.13 4.99 2otbB1 VAL 28 HB 0.08 -0.14 0.14 -0.04 2.12 2.16 2otbB1 VAL 28 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2otbB1 VAL 28 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2otbB1 ILE 29 H 0.20 0.66 0.40 -0.55 8.25 8.95 2otbB1 ILE 29 HA 0.17 0.20 1.19 -0.75 4.18 4.98 2otbB1 ILE 29 HB 0.43 -0.04 0.01 -0.04 1.89 2.26 2otbB1 ILE 29 HG12 0.23 0.03 -0.16 -0.04 1.49 1.56 2otbB1 ILE 29 HG13 0.41 -0.05 -0.41 -0.04 1.21 1.12 2otbB1 ILE 29 HG23 0.03 0.00 -0.32 -0.04 0.93 0.60 2otbB1 ILE 29 HD13 0.26 -0.00 -0.19 -0.04 0.88 0.91 2otbB1 GLU 30 H 0.06 0.60 0.41 -0.55 8.60 9.12 2otbB1 GLU 30 HA 0.05 0.28 1.19 -0.75 4.29 5.06 2otbB1 GLU 30 HB2 0.03 -0.03 0.16 -0.04 2.09 2.21 2otbB1 GLU 30 HB3 0.02 0.03 0.10 -0.04 1.99 2.09 2otbB1 GLU 30 HG2 0.03 0.11 0.18 -0.04 2.34 2.62 2otbB1 GLU 30 HG3 0.04 -0.06 -0.09 -0.04 2.34 2.19 2otbB1 GLY 31 H -0.00 0.60 0.41 -0.55 8.43 8.90 2otbB1 GLY 31 HA2 -0.05 0.31 1.14 -0.51 4.01 4.90 2otbB1 GLY 31 HA3 -0.09 -0.03 0.25 -0.51 4.01 3.63 2otbB1 GLU 32 H -0.03 0.63 0.44 -0.55 8.60 9.09 2otbB1 GLU 32 HA -0.03 0.34 1.07 -0.75 4.29 4.92 2otbB1 GLU 32 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 2otbB1 GLU 32 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.03 2otbB1 GLY 33 H -0.01 0.62 0.47 -0.55 8.43 8.96 2otbB1 GLY 33 HA2 0.00 0.04 0.72 -0.51 4.01 4.26 2otbB1 GLY 33 HA3 -0.00 0.20 0.70 -0.51 4.01 4.40 2otbB1 GLU 34 H -0.01 0.70 0.50 -0.55 8.60 9.24 2otbB1 GLU 34 HA 0.07 0.13 0.82 -0.75 4.29 4.56 2otbB1 GLU 34 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 2otbB1 GLU 34 HB3 0.03 -0.00 -0.25 -0.04 1.99 1.73 2otbB1 GLY 35 H 0.15 0.64 0.43 -0.55 8.43 9.11 2otbB1 GLY 35 HA2 -0.06 0.03 0.64 -0.51 4.01 4.11 2otbB1 GLY 35 HA3 -0.50 0.09 0.46 -0.51 4.01 3.54 2otbB1 LYS 36 H 0.15 0.57 0.20 -0.55 8.42 8.78 2otbB1 LYS 36 HA 0.21 0.49 1.05 -0.75 4.32 5.32 2otbB1 LYS 36 HB2 0.14 -0.10 0.23 -0.04 1.87 2.11 2otbB1 LYS 36 HB3 0.16 -0.02 0.19 -0.04 1.79 2.08 2otbB1 PRO 37 HA 0.08 0.02 0.35 -0.51 4.44 4.38 2otbB1 PRO 37 HB2 -0.56 0.02 -0.04 -0.04 2.28 1.65 2otbB1 PRO 37 HB3 -0.36 0.10 -0.06 -0.04 2.02 1.66 2otbB1 PRO 37 HG2 -0.03 0.14 -0.08 -0.04 2.03 2.03 2otbB1 PRO 37 HG3 -0.10 -0.03 -0.12 -0.04 2.03 1.74 2otbB1 PRO 37 HD2 0.14 0.23 0.04 -0.04 3.68 4.05 2otbB1 PRO 37 HD3 0.33 0.22 -0.09 -0.04 3.65 4.07 2otbB1 TYR 38 H 0.10 0.15 -0.16 -0.55 8.29 7.82 2otbB1 TYR 38 HA 0.10 0.21 0.64 -0.75 4.56 4.75 2otbB1 TYR 38 HB2 0.07 -0.02 0.05 -0.04 3.06 3.11 2otbB1 TYR 38 HB3 0.07 0.00 0.12 -0.04 2.98 3.13 2otbB1 TYR 38 HD2 0.06 -0.00 0.01 -0.04 7.15 7.17 2otbB1 TYR 38 HE2 0.03 0.07 -0.17 -0.04 6.85 6.75 2otbB1 ASP 39 H 0.17 0.24 -0.27 -0.55 8.40 7.99 2otbB1 ASP 39 HA 0.12 0.12 0.67 -0.75 4.63 4.78 2otbB1 ASP 39 HB2 0.13 0.02 0.09 -0.04 2.71 2.91 2otbB1 ASP 39 HB3 0.10 -0.02 0.07 -0.04 2.70 2.81 2otbB1 GLY 40 H 0.12 0.29 -0.44 -0.55 8.43 7.86 2otbB1 GLY 40 HA2 0.09 0.03 -0.27 -0.51 4.01 3.35 2otbB1 GLY 40 HA3 0.03 0.11 0.37 -0.51 4.01 4.02 2otbB1 THR 41 H 0.12 0.24 -0.08 -0.55 8.28 8.00 2otbB1 THR 41 HA -0.13 0.36 1.07 -0.75 4.39 4.94 2otbB1 THR 41 HB 0.12 0.00 0.04 -0.04 4.32 4.44 2otbB1 THR 41 HG23 0.10 0.04 -0.21 -0.04 1.22 1.10 2otbB1 ASN 42 H -0.32 0.52 0.31 -0.55 8.53 8.50 2otbB1 ASN 42 HA -0.30 0.08 0.76 -0.75 4.76 4.55 2otbB1 ASN 42 HB2 -0.68 0.03 -0.09 -0.04 2.88 2.10 2otbB1 ASN 42 HB3 -1.54 0.03 -0.13 -0.04 2.79 1.11 2otbB1 ASN 42 HD21 0.02 0.05 -0.38 -0.04 7.03 6.69 2otbB1 ASN 42 HD22 -0.11 0.02 -0.27 -0.04 7.74 7.33 2otbB1 THR 43 H -0.09 0.72 0.42 -0.55 8.28 8.78 2otbB1 THR 43 HA 0.08 0.36 1.12 -0.75 4.39 5.20 2otbB1 THR 43 HB 0.06 -0.02 0.16 -0.04 4.32 4.47 2otbB1 THR 43 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 2otbB1 ILE 44 H 0.06 0.60 0.36 -0.55 8.25 8.73 2otbB1 ILE 44 HA 0.01 0.15 1.02 -0.75 4.18 4.61 2otbB1 ILE 44 HB 0.04 -0.07 -0.05 -0.04 1.89 1.76 2otbB1 ILE 44 HG12 0.12 0.05 -0.27 -0.04 1.49 1.34 2otbB1 ILE 44 HG13 0.02 0.01 -0.80 -0.04 1.21 0.40 2otbB1 ILE 44 HG23 -0.02 0.02 -0.33 -0.04 0.93 0.56 2otbB1 ILE 44 HD13 0.15 0.02 -0.25 -0.04 0.88 0.76 2otbB1 ASN 45 H -0.01 0.73 0.38 -0.55 8.53 9.08 2otbB1 ASN 45 HA -0.02 0.16 0.99 -0.75 4.76 5.13 2otbB1 ASN 45 HB2 -0.02 0.12 0.33 -0.04 2.88 3.27 2otbB1 ASN 45 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.78 2otbB1 ASN 45 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2otbB1 ASN 45 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 2otbB1 LEU 46 H -0.05 0.79 0.47 -0.55 8.37 9.04 2otbB1 LEU 46 HA -0.08 0.29 1.21 -0.75 4.35 5.02 2otbB1 LEU 46 HB2 -0.05 -0.05 0.00 -0.04 1.64 1.50 2otbB1 LEU 46 HB3 -0.18 0.01 -0.16 -0.04 1.64 1.27 2otbB1 LEU 46 HG -0.17 -0.10 -0.71 -0.04 1.64 0.62 2otbB1 LEU 46 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.60 2otbB1 LEU 46 HD23 -1.03 0.00 -0.29 -0.04 0.89 -0.47 2otbB1 GLU 47 H -0.01 0.71 0.43 -0.55 8.60 9.18 2otbB1 GLU 47 HA 0.03 0.45 1.30 -0.75 4.29 5.32 2otbB1 GLU 47 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.94 2otbB1 GLU 47 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 2otbB1 GLU 47 HG2 0.04 0.18 -0.15 -0.04 2.34 2.36 2otbB1 GLU 47 HG3 0.02 0.03 0.10 -0.04 2.34 2.45 2otbB1 VAL 48 H 0.08 0.51 0.36 -0.55 8.24 8.63 2otbB1 VAL 48 HA 0.15 0.10 0.80 -0.75 4.13 4.44 2otbB1 VAL 48 HB 0.08 -0.08 0.22 -0.04 2.12 2.31 2otbB1 VAL 48 HG13 0.14 -0.02 -0.22 -0.04 0.97 0.83 2otbB1 VAL 48 HG23 0.14 0.02 0.01 -0.04 0.95 1.08 2otbB1 LYS 49 H 0.12 0.56 0.47 -0.55 8.42 9.02 2otbB1 LYS 49 HA 0.06 0.15 0.83 -0.75 4.32 4.60 2otbB1 LYS 49 HB2 0.07 -0.01 0.03 -0.04 1.87 1.92 2otbB1 LYS 49 HB3 0.05 -0.02 0.07 -0.04 1.79 1.84 2otbB1 LYS 49 HG2 0.06 0.05 0.01 -0.04 1.46 1.54 2otbB1 LYS 49 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.43 2otbB1 LYS 49 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 2otbB1 LYS 49 HD3 0.04 0.04 -0.23 -0.04 1.68 1.49 2otbB1 LYS 49 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2otbB1 LYS 49 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2otbB1 GLU 50 H 0.13 0.39 0.31 -0.55 8.60 8.89 2otbB1 GLU 50 HA 0.07 0.15 0.73 -0.75 4.29 4.49 2otbB1 GLU 50 HB2 0.08 -0.11 0.06 -0.04 2.09 2.08 2otbB1 GLU 50 HB3 0.05 0.05 -0.00 -0.04 1.99 2.05 2otbB1 GLU 50 HG2 0.04 0.09 0.04 -0.04 2.34 2.47 2otbB1 GLU 50 HG3 0.05 -0.05 -0.41 -0.04 2.34 1.89 2otbB1 GLY 51 H 0.09 0.17 0.15 -0.55 8.43 8.29 2otbB1 GLY 51 HA2 0.10 0.07 0.34 -0.51 4.01 4.01 2otbB1 GLY 51 HA3 0.27 0.24 0.78 -0.51 4.01 4.78 2otbB1 ALA 52 H 0.12 -0.02 -0.16 -0.55 8.40 7.80 2otbB1 ALA 52 HA 0.07 -0.02 0.41 -0.75 4.34 4.05 2otbB1 ALA 52 HB3 0.06 -0.00 -0.00 -0.04 1.41 1.42 2otbB1 PRO 53 HA 0.00 -0.05 0.39 -0.51 4.44 4.27 2otbB1 PRO 53 HB2 -0.05 0.15 -0.03 -0.04 2.28 2.31 2otbB1 PRO 53 HB3 -0.00 -0.09 0.08 -0.04 2.02 1.96 2otbB1 PRO 53 HG2 -0.04 0.08 -0.01 -0.04 2.03 2.02 2otbB1 PRO 53 HG3 -0.01 -0.01 0.04 -0.04 2.03 2.01 2otbB1 PRO 53 HD2 0.04 0.11 0.31 -0.04 3.68 4.10 2otbB1 PRO 53 HD3 0.02 0.04 0.14 -0.04 3.65 3.82 2otbB1 LEU 54 H -0.14 0.10 0.11 -0.55 8.37 7.90 2otbB1 LEU 54 HA -0.46 0.21 0.46 -0.75 4.35 3.80 2otbB1 LEU 54 HB2 -0.53 0.04 0.12 -0.04 1.64 1.22 2otbB1 LEU 54 HB3 -1.40 -0.04 -0.03 -0.04 1.64 0.14 2otbB1 LEU 54 HG -0.17 -0.04 0.01 -0.04 1.64 1.39 2otbB1 LEU 54 HD13 -0.48 -0.02 -0.10 -0.04 0.93 0.30 2otbB1 LEU 54 HD23 -0.30 0.04 -0.14 -0.04 0.89 0.45 2otbB1 PRO 55 HA -0.19 0.16 0.57 -0.51 4.44 4.46 2otbB1 PRO 55 HB2 -0.06 0.02 0.22 -0.04 2.28 2.41 2otbB1 PRO 55 HB3 -0.14 0.04 0.10 -0.04 2.02 1.98 2otbB1 PRO 55 HG2 0.08 -0.02 -0.11 -0.04 2.03 1.94 2otbB1 PRO 55 HG3 -0.20 0.02 0.06 -0.04 2.03 1.87 2otbB1 PRO 55 HD2 -0.34 0.01 0.12 -0.04 3.68 3.43 2otbB1 PRO 55 HD3 -0.91 0.30 0.25 -0.04 3.65 3.25 2otbB1 PHE 56 H -0.85 0.20 -0.53 -0.55 8.34 6.61 2otbB1 PHE 56 HA -0.22 0.28 0.67 -0.75 4.62 4.58 2otbB1 PHE 56 HB2 -0.35 -0.12 -0.12 -0.04 3.15 2.51 2otbB1 PHE 56 HB3 -0.24 0.09 -0.25 -0.04 3.06 2.62 2otbB1 PHE 56 HD2 -0.25 0.13 -0.39 -0.04 7.28 6.73 2otbB1 PHE 56 HE2 -0.28 0.03 -0.19 -0.04 7.38 6.90 2otbB1 PHE 56 HZ -1.14 -0.00 -0.19 -0.04 7.32 5.94 2otbB1 SER 57 H -0.12 0.55 0.21 -0.55 8.46 8.56 2otbB1 SER 57 HA -0.29 0.10 0.41 -0.75 4.49 3.95 2otbB1 SER 57 HB2 -0.19 0.06 0.18 -0.04 3.95 3.95 2otbB1 SER 57 HB3 -0.17 -0.04 0.18 -0.04 3.93 3.85 2otbB1 TYR 58 H -0.39 0.24 0.17 -0.55 8.29 7.76 2otbB1 TYR 58 HA -0.15 0.13 0.26 -0.75 4.56 4.05 2otbB1 TYR 58 HB2 -0.69 0.12 0.10 -0.04 3.06 2.55 2otbB1 TYR 58 HB3 -0.25 -0.01 -0.06 -0.04 2.98 2.62 2otbB1 TYR 58 HD2 0.02 0.00 -0.11 -0.04 7.15 7.02 2otbB1 TYR 58 HE2 0.21 0.05 -0.13 -0.04 6.85 6.93 2otbB1 ASP 59 H -0.08 0.09 -0.39 -0.55 8.40 7.47 2otbB1 ASP 59 HA 0.22 0.07 0.26 -0.75 4.63 4.42 2otbB1 ASP 59 HB2 -0.26 -0.02 -0.14 -0.04 2.71 2.25 2otbB1 ASP 59 HB3 -0.54 0.01 -0.15 -0.04 2.70 1.97 2otbB1 ILE 60 H 0.05 0.38 -0.47 -0.55 8.25 7.65 2otbB1 ILE 60 HA 0.50 0.05 0.27 -0.75 4.18 4.24 2otbB1 ILE 60 HB 0.25 -0.02 -0.02 -0.04 1.89 2.06 2otbB1 ILE 60 HG12 0.07 0.36 -0.12 -0.04 1.49 1.75 2otbB1 ILE 60 HG13 0.04 0.02 -0.48 -0.04 1.21 0.75 2otbB1 ILE 60 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2otbB1 ILE 60 HD13 -0.49 -0.03 -0.17 -0.04 0.88 0.15 2otbB1 LEU 61 H 0.11 0.51 -0.65 -0.55 8.37 7.79 2otbB1 LEU 61 HA -0.01 0.18 0.73 -0.75 4.35 4.49 2otbB1 LEU 61 HB2 -0.22 0.11 -0.16 -0.04 1.64 1.32 2otbB1 LEU 61 HB3 -0.29 -0.04 -0.12 -0.04 1.64 1.15 2otbB1 LEU 61 HG -0.02 -0.00 -0.21 -0.04 1.64 1.37 2otbB1 LEU 61 HD13 -0.48 0.00 -0.17 -0.04 0.93 0.25 2otbB1 LEU 61 HD23 0.13 0.01 -0.31 -0.04 0.89 0.68 2otbB1 THR 62 H 0.32 0.30 -0.13 -0.55 8.28 8.22 2otbB1 THR 62 HA 0.44 0.07 0.26 -0.75 4.39 4.40 2otbB1 THR 62 HB 0.35 0.01 -0.12 -0.04 4.32 4.52 2otbB1 THR 62 HG23 0.50 0.03 -0.13 -0.04 1.22 1.58 2otbB1 ASN 63 H 0.16 0.16 -0.32 -0.55 8.53 7.98 2otbB1 ASN 63 HA -0.03 0.09 0.19 -0.75 4.76 4.26 2otbB1 ASN 63 HB2 0.08 0.03 -0.25 -0.04 2.88 2.69 2otbB1 ASN 63 HB3 -0.16 0.02 -0.10 -0.04 2.79 2.51 2otbB1 ASN 63 HD21 -0.15 0.03 -0.13 -0.04 7.03 6.75 2otbB1 ASN 63 HD22 0.18 0.05 -0.21 -0.04 7.74 7.71 2otbB1 ALA 64 H 0.00 0.16 -0.68 -0.55 8.40 7.33 2otbB1 ALA 64 HA 0.42 0.06 0.34 -0.75 4.34 4.40 2otbB1 ALA 64 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.20 2otbB1 PHE 65 H -0.08 0.27 -0.40 -0.55 8.34 7.58 2otbB1 PHE 65 HA 0.28 0.07 0.17 -0.75 4.62 4.39 2otbB1 PHE 65 HB2 0.20 0.09 -0.06 -0.04 3.15 3.35 2otbB1 PHE 65 HB3 0.21 -0.06 -0.13 -0.04 3.06 3.04 2otbB1 PHE 65 HD2 0.24 -0.01 -0.26 -0.04 7.28 7.21 2otbB1 PHE 65 HE2 0.10 -0.03 -0.27 -0.04 7.38 7.14 2otbB1 PHE 65 HZ 0.13 -0.03 -0.22 -0.04 7.32 7.16 2otbB1 ASN 69 HA 0.15 -0.08 0.11 -0.75 4.76 4.19 2otbB1 ASN 69 HB2 -0.42 0.07 -0.06 -0.04 2.88 2.42 2otbB1 ASN 69 HB3 0.30 0.04 0.14 -0.04 2.79 3.24 2otbB1 ASN 69 HD21 -1.54 0.02 -0.12 -0.04 7.03 5.34 2otbB1 ASN 69 HD22 0.22 0.06 -0.10 -0.04 7.74 7.88 2otbB1 ARG 70 H -0.06 0.13 -0.08 -0.55 8.46 7.89 2otbB1 ARG 70 HA -0.29 0.21 0.11 -0.75 4.34 3.61 2otbB1 ARG 70 HB2 -1.75 -0.04 -0.07 -0.04 1.90 0.00 2otbB1 ARG 70 HB3 -1.97 -0.03 -0.05 -0.04 1.80 -0.29 2otbB1 ARG 70 HG2 -0.36 0.06 -0.16 -0.04 1.67 1.16 2otbB1 ARG 70 HG3 -0.88 -0.03 -0.14 -0.04 1.67 0.58 2otbB1 ARG 70 HD2 -0.15 -0.01 -0.19 -0.04 3.22 2.82 2otbB1 ARG 70 HD3 -0.45 -0.04 -0.17 -0.04 3.22 2.51 2otbB1 ALA 71 H -0.12 0.10 -0.81 -0.55 8.40 7.02 2otbB1 ALA 71 HA -0.05 -0.04 0.26 -0.75 4.34 3.76 2otbB1 ALA 71 HB3 -0.50 0.01 -0.12 -0.04 1.41 0.76 2otbB1 PHE 72 H -0.10 0.61 -0.26 -0.55 8.34 8.04 2otbB1 PHE 72 HA -0.04 0.07 0.59 -0.75 4.62 4.49 2otbB1 PHE 72 HB2 -0.04 0.15 -0.05 -0.04 3.15 3.17 2otbB1 PHE 72 HB3 -0.02 -0.07 -0.26 -0.04 3.06 2.66 2otbB1 PHE 72 HD2 0.03 0.09 -0.26 -0.04 7.28 7.10 2otbB1 PHE 72 HE2 0.21 -0.00 -0.23 -0.04 7.38 7.31 2otbB1 PHE 72 HZ 0.39 0.02 -0.21 -0.04 7.32 7.48 2otbB1 THR 73 H 0.01 0.62 -0.11 -0.55 8.28 8.25 2otbB1 THR 73 HA -0.03 0.17 0.76 -0.75 4.39 4.54 2otbB1 THR 73 HB 0.19 -0.02 -0.10 -0.04 4.32 4.34 2otbB1 THR 73 HG23 -0.19 -0.02 -0.29 -0.04 1.22 0.68 2otbB1 LYS 74 H -0.02 0.64 0.28 -0.55 8.42 8.77 2otbB1 LYS 74 HA 0.13 0.22 0.64 -0.75 4.32 4.56 2otbB1 LYS 74 HB2 0.07 0.01 -0.41 -0.04 1.87 1.49 2otbB1 LYS 74 HB3 0.00 -0.00 0.19 -0.04 1.79 1.94 2otbB1 LYS 74 HG2 0.04 -0.10 -0.36 -0.04 1.46 0.99 2otbB1 LYS 74 HG3 0.09 0.11 0.02 -0.04 1.46 1.64 2otbB1 TYR 75 H 0.27 0.25 0.23 -0.55 8.29 8.49 2otbB1 TYR 75 HA 0.07 0.15 0.87 -0.75 4.56 4.89 2otbB1 TYR 75 HB2 0.09 0.05 0.07 -0.04 3.06 3.22 2otbB1 TYR 75 HB3 0.08 0.03 -0.03 -0.04 2.98 3.01 2otbB1 TYR 75 HD2 0.09 0.10 -0.19 -0.04 7.15 7.11 2otbB1 TYR 75 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.67 2otbB1 PRO 76 HA 0.07 0.02 0.45 -0.51 4.44 4.47 2otbB1 PRO 76 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 2otbB1 PRO 76 HB3 0.06 0.03 0.15 -0.04 2.02 2.22 2otbB1 PRO 76 HG2 0.18 -0.05 0.07 -0.04 2.03 2.19 2otbB1 PRO 76 HG3 0.08 0.22 0.16 -0.04 2.03 2.45 2otbB1 PRO 76 HD2 0.28 0.09 0.08 -0.04 3.68 4.08 2otbB1 PRO 76 HD3 0.03 0.19 0.19 -0.04 3.65 4.02 2otbB1 ASP 77 H 0.06 0.13 0.21 -0.55 8.40 8.25 2otbB1 ASP 77 HA 0.04 0.01 0.36 -0.75 4.63 4.28 2otbB1 ASP 77 HB2 0.03 0.13 -0.20 -0.04 2.71 2.63 2otbB1 ASP 77 HB3 0.02 0.01 0.15 -0.04 2.70 2.83 2otbB1 ASP 78 H 0.12 0.55 -0.47 -0.55 8.40 8.05 2otbB1 ASP 78 HA 0.18 0.04 0.32 -0.75 4.63 4.42 2otbB1 ASP 78 HB2 0.02 0.13 0.01 -0.04 2.71 2.83 2otbB1 ASP 78 HB3 0.07 -0.04 0.19 -0.04 2.70 2.88 2otbB1 ILE 79 H 0.11 0.31 -0.30 -0.55 8.25 7.82 2otbB1 ILE 79 HA 0.01 0.09 0.38 -0.75 4.18 3.90 2otbB1 ILE 79 HB -0.03 0.01 0.07 -0.04 1.89 1.89 2otbB1 ILE 79 HG12 0.12 0.07 -0.02 -0.04 1.49 1.62 2otbB1 ILE 79 HG13 0.14 -0.11 -0.10 -0.04 1.21 1.10 2otbB1 ILE 79 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.86 2otbB1 ILE 79 HD13 0.05 0.04 -0.08 -0.04 0.88 0.86 2otbB1 PRO 80 HA -0.05 0.03 0.42 -0.51 4.44 4.33 2otbB1 PRO 80 HB2 -0.06 -0.02 -0.07 -0.04 2.28 2.09 2otbB1 PRO 80 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 2otbB1 PRO 80 HG2 -0.04 0.01 0.07 -0.04 2.03 2.03 2otbB1 PRO 80 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2otbB1 PRO 80 HD2 -0.05 0.07 0.14 -0.04 3.68 3.80 2otbB1 PRO 80 HD3 -0.02 0.15 0.24 -0.04 3.65 3.97 2otbB1 ASN 81 H -0.14 0.14 0.18 -0.55 8.53 8.17 2otbB1 ASN 81 HA -0.26 0.20 0.67 -0.75 4.76 4.62 2otbB1 ASN 81 HB2 -0.67 -0.11 0.04 -0.04 2.88 2.11 2otbB1 ASN 81 HB3 -1.43 0.20 -0.19 -0.04 2.79 1.33 2otbB1 ASN 81 HD21 -0.09 0.05 -0.02 -0.04 7.03 6.92 2otbB1 ASN 81 HD22 -0.43 0.40 -0.12 -0.04 7.74 7.54 2otbB1 TYR 82 H -0.12 0.21 0.07 -0.55 8.29 7.90 2otbB1 TYR 82 HA -0.25 0.13 0.29 -0.75 4.56 3.98 2otbB1 TYR 82 HB2 -0.32 0.08 0.10 -0.04 3.06 2.88 2otbB1 TYR 82 HB3 -0.89 -0.06 0.05 -0.04 2.98 2.04 2otbB1 TYR 82 HD2 -0.66 0.10 -0.14 -0.04 7.15 6.41 2otbB1 TYR 82 HE2 -0.13 0.02 -0.14 -0.04 6.85 6.57 2otbB1 PHE 83 H -0.30 0.10 -0.27 -0.55 8.34 7.32 2otbB1 PHE 83 HA -0.35 0.09 0.28 -0.75 4.62 3.88 2otbB1 PHE 83 HB2 -0.08 0.14 -0.20 -0.04 3.15 2.96 2otbB1 PHE 83 HB3 -0.21 -0.06 -0.39 -0.04 3.06 2.36 2otbB1 PHE 83 HD2 -0.36 0.02 -0.16 -0.04 7.28 6.75 2otbB1 PHE 83 HE2 -0.51 0.02 -0.14 -0.04 7.38 6.70 2otbB1 PHE 83 HZ -0.80 0.02 -0.16 -0.04 7.32 6.34 2otbB1 LYS 84 H 0.06 0.11 -0.16 -0.55 8.42 7.87 2otbB1 LYS 84 HA 0.28 0.08 0.45 -0.75 4.32 4.37 2otbB1 LYS 84 HB2 0.02 -0.03 0.09 -0.04 1.87 1.90 2otbB1 LYS 84 HB3 0.07 0.01 0.00 -0.04 1.79 1.83 2otbB1 LYS 84 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.35 2otbB1 LYS 84 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 2otbB1 LYS 84 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2otbB1 LYS 84 HD3 -0.26 -0.06 -0.04 -0.04 1.68 1.27 2otbB1 LYS 84 HE2 -1.00 -0.15 -0.28 -0.04 2.99 1.52 2otbB1 LYS 84 HE3 -0.37 0.05 -0.01 -0.04 2.99 2.62 2otbB1 GLN 85 H -0.05 0.47 -0.19 -0.55 8.47 8.15 2otbB1 GLN 85 HA 0.01 0.05 0.38 -0.75 4.36 4.05 2otbB1 SER 86 H -0.16 0.27 -0.53 -0.55 8.46 7.50 2otbB1 SER 86 HA -0.21 0.05 0.35 -0.75 4.49 3.92 2otbB1 SER 86 HB2 -0.29 -0.04 0.14 -0.04 3.95 3.71 2otbB1 SER 86 HB3 -0.44 0.08 0.08 -0.04 3.93 3.62 2otbB1 PHE 87 H 0.17 0.40 -0.40 -0.55 8.34 7.95 2otbB1 PHE 87 HA 0.09 -0.13 0.56 -0.75 4.62 4.38 2otbB1 PHE 87 HB2 0.10 0.14 0.04 -0.04 3.15 3.39 2otbB1 PHE 87 HB3 0.11 -0.02 0.03 -0.04 3.06 3.13 2otbB1 PHE 87 HD2 0.15 0.14 -0.04 -0.04 7.28 7.49 2otbB1 PHE 87 HE2 0.25 -0.00 -0.24 -0.04 7.38 7.34 2otbB1 PHE 87 HZ 0.22 -0.04 -0.16 -0.04 7.32 7.30 2otbB1 PRO 88 HA 0.48 0.04 0.33 -0.51 4.44 4.78 2otbB1 PRO 88 HB2 0.13 0.04 0.03 -0.04 2.28 2.44 2otbB1 PRO 88 HB3 0.13 0.02 0.09 -0.04 2.02 2.22 2otbB1 PRO 88 HG2 0.07 0.04 0.03 -0.04 2.03 2.13 2otbB1 PRO 88 HG3 0.07 0.01 0.09 -0.04 2.03 2.15 2otbB1 PRO 88 HD2 0.06 0.12 0.23 -0.04 3.68 4.05 2otbB1 PRO 88 HD3 0.09 0.07 0.28 -0.04 3.65 4.04 2otbB1 GLU 89 H 0.03 0.23 0.00 -0.55 8.60 8.32 2otbB1 GLU 89 HA 0.03 -0.01 0.45 -0.75 4.29 4.01 2otbB1 GLU 89 HB2 -0.06 0.22 0.14 -0.04 2.09 2.35 2otbB1 GLU 89 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.92 2otbB1 GLU 89 HG2 -0.01 0.04 0.02 -0.04 2.34 2.34 2otbB1 GLU 89 HG3 0.01 -0.06 0.06 -0.04 2.34 2.32 2otbB1 GLY 90 H -0.35 0.45 -0.18 -0.55 8.43 7.80 2otbB1 GLY 90 HA2 -1.36 -0.07 0.09 -0.51 4.01 2.16 2otbB1 GLY 90 HA3 -0.14 0.29 0.72 -0.51 4.01 4.37 2otbB1 TYR 91 H -0.12 0.59 0.39 -0.55 8.29 8.60 2otbB1 TYR 91 HA -0.04 0.15 0.68 -0.75 4.56 4.59 2otbB1 TYR 91 HB2 0.09 0.03 -0.21 -0.04 3.06 2.93 2otbB1 TYR 91 HB3 -0.13 0.02 -0.32 -0.04 2.98 2.51 2otbB1 TYR 91 HD2 0.10 0.03 -0.22 -0.04 7.15 7.02 2otbB1 TYR 91 HE2 0.51 -0.01 -0.19 -0.04 6.85 7.12 2otbB1 SER 92 H 0.24 0.49 0.37 -0.55 8.46 9.01 2otbB1 SER 92 HA -0.18 0.19 1.07 -0.75 4.49 4.81 2otbB1 SER 92 HB2 -0.09 0.08 0.24 -0.04 3.95 4.15 2otbB1 SER 92 HB3 -0.04 -0.02 0.05 -0.04 3.93 3.87 2otbB1 TRP 93 H -0.27 0.65 0.48 -0.55 7.97 8.29 2otbB1 TRP 93 HA -0.00 0.30 0.94 -0.75 4.62 5.10 2otbB1 TRP 93 HB2 -0.30 0.01 0.03 -0.04 3.23 2.93 2otbB1 TRP 93 HB3 0.16 -0.04 -0.04 -0.04 3.23 3.26 2otbB1 TRP 93 HD1 0.12 -0.05 -0.22 -0.04 7.22 7.03 2otbB1 TRP 93 HE1 -0.13 0.08 -0.17 -0.04 10.20 9.94 2otbB1 TRP 93 HE3 -0.12 0.00 -0.51 -0.04 7.59 6.92 2otbB1 TRP 93 HZ2 -0.06 0.26 -0.10 -0.04 7.44 7.50 2otbB1 TRP 93 HZ3 -0.06 -0.04 -0.23 -0.04 7.13 6.76 2otbB1 TRP 93 HH2 -0.05 -0.05 -0.18 -0.04 7.19 6.86 2otbB1 GLU 94 H 0.18 0.50 0.40 -0.55 8.60 9.13 2otbB1 GLU 94 HA 0.06 0.23 1.09 -0.75 4.29 4.91 2otbB1 GLU 94 HB2 0.04 -0.03 0.20 -0.04 2.09 2.26 2otbB1 GLU 94 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 2otbB1 GLU 94 HG2 -0.03 0.02 0.07 -0.04 2.34 2.37 2otbB1 GLU 94 HG3 -0.00 -0.02 -0.28 -0.04 2.34 2.00 2otbB1 ARG 95 H 0.17 0.80 0.48 -0.55 8.46 9.35 2otbB1 ARG 95 HA 0.04 0.33 1.23 -0.75 4.34 5.19 2otbB1 ARG 95 HB2 0.12 -0.02 -0.16 -0.04 1.90 1.80 2otbB1 ARG 95 HB3 0.43 0.01 0.02 -0.04 1.80 2.22 2otbB1 ARG 95 HG2 -0.08 -0.06 -0.40 -0.04 1.67 1.09 2otbB1 ARG 95 HG3 -0.04 0.04 -0.09 -0.04 1.67 1.55 2otbB1 ARG 95 HD2 0.05 -0.00 -0.24 -0.04 3.22 2.98 2otbB1 ARG 95 HD3 -0.09 -0.04 -0.23 -0.04 3.22 2.82 2otbB1 THR 96 H -0.01 0.60 0.45 -0.55 8.28 8.76 2otbB1 THR 96 HA -0.01 0.00 1.14 -0.75 4.39 4.77 2otbB1 THR 96 HB -0.01 0.00 0.18 -0.04 4.32 4.45 2otbB1 THR 96 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.05 2otbB1 MET 97 H -0.03 0.70 0.35 -0.55 8.47 8.94 2otbB1 MET 97 HA -0.33 0.35 0.98 -0.75 4.52 4.77 2otbB1 MET 97 HB2 0.04 -0.06 0.17 -0.04 2.15 2.26 2otbB1 MET 97 HB3 -0.44 -0.03 -0.09 -0.04 2.03 1.43 2otbB1 MET 97 HG2 -2.06 0.00 -0.17 -0.04 2.63 0.36 2otbB1 MET 97 HG3 -0.55 -0.06 -0.46 -0.04 2.56 1.45 2otbB1 MET 97 HE3 0.11 -0.01 -0.13 -0.04 2.10 2.03 2otbB1 THR 98 H -0.06 0.75 0.28 -0.55 8.28 8.70 2otbB1 THR 98 HA 0.11 0.18 0.98 -0.75 4.39 4.90 2otbB1 THR 98 HB 0.02 -0.06 0.22 -0.04 4.32 4.46 2otbB1 THR 98 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2otbB1 PHE 99 H 0.41 0.63 0.22 -0.55 8.34 9.04 2otbB1 PHE 99 HA 0.15 0.16 0.75 -0.75 4.62 4.92 2otbB1 PHE 99 HB2 0.06 0.13 0.04 -0.04 3.15 3.34 2otbB1 PHE 99 HB3 0.34 -0.13 0.01 -0.04 3.06 3.24 2otbB1 PHE 99 HD2 0.17 0.08 -0.16 -0.04 7.28 7.32 2otbB1 PHE 99 HE2 0.11 -0.01 -0.15 -0.04 7.38 7.29 2otbB1 PHE 99 HZ 0.25 0.03 -0.14 -0.04 7.32 7.42 2otbB1 GLU 100 H 0.07 0.53 0.28 -0.55 8.60 8.93 2otbB1 GLU 100 HA -0.03 0.06 0.39 -0.75 4.29 3.95 2otbB1 GLU 100 HB2 -0.61 0.05 0.30 -0.04 2.09 1.79 2otbB1 GLU 100 HB3 -0.64 -0.03 0.13 -0.04 1.99 1.40 2otbB1 GLU 100 HG2 -0.12 0.05 0.04 -0.04 2.34 2.27 2otbB1 GLU 100 HG3 -0.12 0.02 0.14 -0.04 2.34 2.34 2otbB1 ASP 101 H 0.30 -0.00 -0.16 -0.55 8.40 7.99 2otbB1 ASP 101 HA 0.06 0.30 1.01 -0.75 4.63 5.24 2otbB1 LYS 102 H 0.05 0.45 -0.27 -0.55 8.42 8.09 2otbB1 LYS 102 HA -0.01 0.03 0.34 -0.75 4.32 3.93 2otbB1 GLY 103 H -0.08 -0.08 -0.50 -0.55 8.43 7.22 2otbB1 GLY 103 HA2 -0.62 0.27 0.43 -0.51 4.01 3.57 2otbB1 GLY 103 HA3 -1.22 -0.15 0.16 -0.51 4.01 2.29 2otbB1 ILE 104 H -0.63 0.45 0.37 -0.55 8.25 7.89 2otbB1 ILE 104 HA 0.07 0.24 0.99 -0.75 4.18 4.73 2otbB1 ILE 104 HB -0.06 0.07 -0.10 -0.04 1.89 1.76 2otbB1 ILE 104 HG12 -0.03 -0.05 -0.16 -0.04 1.49 1.21 2otbB1 ILE 104 HG13 0.00 0.04 0.00 -0.04 1.21 1.22 2otbB1 ILE 104 HG23 -0.13 0.01 0.05 -0.04 0.93 0.82 2otbB1 ILE 104 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2otbB1 VAL 105 H 0.13 0.55 0.39 -0.55 8.24 8.76 2otbB1 VAL 105 HA 0.04 0.31 1.23 -0.75 4.13 4.96 2otbB1 VAL 105 HB 0.24 -0.06 0.10 -0.04 2.12 2.36 2otbB1 VAL 105 HG13 0.08 0.02 -0.26 -0.04 0.97 0.77 2otbB1 VAL 105 HG23 0.24 -0.02 -0.14 -0.04 0.95 0.98 2otbB1 LYS 106 H 0.01 0.79 0.45 -0.55 8.42 9.12 2otbB1 LYS 106 HA 0.02 0.28 1.17 -0.75 4.32 5.03 2otbB1 LYS 106 HB2 -0.01 -0.00 0.20 -0.04 1.87 2.02 2otbB1 LYS 106 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 2otbB1 VAL 107 H 0.06 0.67 0.42 -0.55 8.24 8.84 2otbB1 VAL 107 HA -0.01 0.31 0.95 -0.75 4.13 4.61 2otbB1 VAL 107 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 2otbB1 VAL 107 HG13 0.19 -0.04 -0.21 -0.04 0.97 0.87 2otbB1 VAL 107 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 2otbB1 LYS 108 H -0.13 0.60 0.47 -0.55 8.42 8.80 2otbB1 LYS 108 HA -0.34 0.25 1.10 -0.75 4.32 4.58 2otbB1 LYS 108 HB2 -0.16 0.08 0.22 -0.04 1.87 1.98 2otbB1 LYS 108 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.61 2otbB1 LYS 108 HG2 -0.04 -0.03 0.20 -0.04 1.46 1.55 2otbB1 LYS 108 HG3 -0.09 0.03 -0.14 -0.04 1.46 1.22 2otbB1 SER 109 H -0.86 0.62 0.45 -0.55 8.46 8.12 2otbB1 SER 109 HA -0.41 0.36 1.09 -0.75 4.49 4.78 2otbB1 SER 109 HB2 -1.12 0.01 -0.19 -0.04 3.95 2.62 2otbB1 SER 109 HB3 -2.33 -0.07 -0.01 -0.04 3.93 1.49 2otbB1 ASP 110 H -0.18 0.53 0.41 -0.55 8.40 8.61 2otbB1 ASP 110 HA -0.17 0.13 1.09 -0.75 4.63 4.92 2otbB1 ASP 110 HB2 -0.06 -0.01 0.10 -0.04 2.71 2.69 2otbB1 ASP 110 HB3 -0.02 -0.07 0.25 -0.04 2.70 2.82 2otbB1 ILE 111 H -0.19 0.68 0.43 -0.55 8.25 8.62 2otbB1 ILE 111 HA 0.16 0.32 1.18 -0.75 4.18 5.09 2otbB1 ILE 111 HB -0.45 -0.04 0.18 -0.04 1.89 1.54 2otbB1 ILE 111 HG12 -0.28 -0.06 -0.50 -0.04 1.49 0.60 2otbB1 ILE 111 HG13 -0.60 -0.00 -0.16 -0.04 1.21 0.40 2otbB1 ILE 111 HG23 0.27 -0.01 -0.12 -0.04 0.93 1.03 2otbB1 ILE 111 HD13 -0.23 -0.01 -0.17 -0.04 0.88 0.43 2otbB1 SER 112 H 0.26 0.60 0.41 -0.55 8.46 9.19 2otbB1 SER 112 HA 0.27 0.25 0.92 -0.75 4.49 5.18 2otbB1 SER 112 HB2 0.13 0.03 0.18 -0.04 3.95 4.25 2otbB1 SER 112 HB3 0.10 -0.01 -0.06 -0.04 3.93 3.92 2otbB1 MET 113 H 0.22 0.32 0.26 -0.55 8.47 8.72 2otbB1 MET 113 HA 0.11 0.26 1.15 -0.75 4.52 5.28 2otbB1 MET 113 HB2 0.28 -0.04 -0.08 -0.04 2.15 2.28 2otbB1 MET 113 HB3 0.18 0.03 0.12 -0.04 2.03 2.32 2otbB1 MET 113 HG2 -0.08 0.04 -0.07 -0.04 2.63 2.48 2otbB1 MET 113 HG3 -0.36 -0.03 -0.01 -0.04 2.56 2.12 2otbB1 MET 113 HE3 -0.30 -0.03 -0.10 -0.04 2.10 1.63 2otbB1 GLU 114 H -0.03 0.70 0.17 -0.55 8.60 8.90 2otbB1 GLU 114 HA 0.02 0.12 0.75 -0.75 4.29 4.42 2otbB1 GLU 114 HB2 0.03 0.06 -0.10 -0.04 2.09 2.05 2otbB1 GLU 114 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 2otbB1 GLU 114 HG2 0.00 -0.05 -0.17 -0.04 2.34 2.07 2otbB1 GLU 114 HG3 0.01 0.02 0.05 -0.04 2.34 2.39 2otbB1 GLU 115 H -0.01 0.16 0.10 -0.55 8.60 8.31 2otbB1 GLU 115 HA -0.02 0.08 0.39 -0.75 4.29 3.97 2otbB1 GLU 115 HB2 -0.02 0.13 -0.05 -0.04 2.09 2.10 2otbB1 GLU 115 HB3 -0.02 -0.04 0.24 -0.04 1.99 2.13 2otbB1 GLU 115 HG2 -0.01 0.03 0.08 -0.04 2.34 2.41 2otbB1 GLU 115 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2otbB1 ASP 116 H -0.05 0.11 0.23 -0.55 8.40 8.14 2otbB1 ASP 116 HA -0.14 0.23 0.70 -0.75 4.63 4.66 2otbB1 ASP 116 HB2 -0.06 0.07 0.34 -0.04 2.71 3.02 2otbB1 ASP 116 HB3 -0.04 0.01 0.17 -0.04 2.70 2.80 2otbB1 SER 117 H -0.14 0.53 -0.41 -0.55 8.46 7.89 2otbB1 SER 117 HA -0.13 0.00 0.99 -0.75 4.49 4.60 2otbB1 SER 117 HB2 -0.03 0.07 -0.11 -0.04 3.95 3.83 2otbB1 SER 117 HB3 -0.04 -0.04 -0.01 -0.04 3.93 3.80 2otbB1 PHE 118 H 0.08 0.69 0.35 -0.55 8.34 8.90 2otbB1 PHE 118 HA 0.06 0.29 0.91 -0.75 4.62 5.12 2otbB1 PHE 118 HB2 0.19 -0.01 0.15 -0.04 3.15 3.44 2otbB1 PHE 118 HB3 0.39 0.04 0.03 -0.04 3.06 3.48 2otbB1 PHE 118 HD2 0.02 0.11 -0.07 -0.04 7.28 7.30 2otbB1 PHE 118 HE2 -1.24 0.01 -0.13 -0.04 7.38 5.98 2otbB1 PHE 118 HZ -0.57 0.00 -0.11 -0.04 7.32 6.60 2otbB1 ILE 119 H 0.30 0.66 0.30 -0.55 8.25 8.97 2otbB1 ILE 119 HA -0.02 0.29 1.07 -0.75 4.18 4.76 2otbB1 ILE 119 HB 0.12 -0.06 0.01 -0.04 1.89 1.91 2otbB1 ILE 119 HG12 0.02 0.02 -0.12 -0.04 1.49 1.37 2otbB1 ILE 119 HG13 0.06 -0.09 -0.63 -0.04 1.21 0.51 2otbB1 ILE 119 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 2otbB1 ILE 119 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.69 2otbB1 TYR 120 H -0.03 0.64 0.47 -0.55 8.29 8.82 2otbB1 TYR 120 HA 0.03 0.45 1.32 -0.75 4.56 5.61 2otbB1 TYR 120 HB2 0.10 -0.12 0.01 -0.04 3.06 3.01 2otbB1 TYR 120 HB3 0.03 0.01 -0.08 -0.04 2.98 2.91 2otbB1 TYR 120 HD2 0.18 0.03 -0.37 -0.04 7.15 6.95 2otbB1 TYR 120 HE2 0.21 0.08 -0.14 -0.04 6.85 6.95 2otbB1 GLU 121 H 0.05 0.48 0.36 -0.55 8.60 8.94 2otbB1 GLU 121 HA 0.00 0.17 1.00 -0.75 4.29 4.71 2otbB1 GLU 121 HB2 0.02 -0.04 0.25 -0.04 2.09 2.29 2otbB1 GLU 121 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 2otbB1 ILE 122 H -0.10 0.71 0.43 -0.55 8.25 8.74 2otbB1 ILE 122 HA -0.19 0.32 1.29 -0.75 4.18 4.85 2otbB1 ILE 122 HB -0.02 -0.08 0.12 -0.04 1.89 1.87 2otbB1 ILE 122 HG12 -0.08 0.04 -0.17 -0.04 1.49 1.23 2otbB1 ILE 122 HG13 0.08 -0.13 -0.38 -0.04 1.21 0.74 2otbB1 ILE 122 HG23 -0.13 0.00 -0.18 -0.04 0.93 0.58 2otbB1 ILE 122 HD13 0.30 -0.00 -0.29 -0.04 0.88 0.84 2otbB1 HIS 123 H -0.07 0.62 0.44 -0.55 8.41 8.85 2otbB1 HIS 123 HA -0.08 0.30 1.04 -0.75 4.63 5.13 2otbB1 HIS 123 HB2 -0.10 -0.06 0.18 -0.04 3.26 3.25 2otbB1 HIS 123 HB3 -0.08 0.01 0.08 -0.04 3.20 3.17 2otbB1 HIS 123 HD2 -0.10 0.05 -0.20 -0.04 6.97 6.68 2otbB1 HIS 123 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.63 2otbB1 LEU 124 H -0.06 0.61 0.44 -0.55 8.37 8.81 2otbB1 LEU 124 HA -0.01 0.28 1.23 -0.75 4.35 5.10 2otbB1 LEU 124 HB2 -0.01 0.00 -0.16 -0.04 1.64 1.42 2otbB1 LEU 124 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 2otbB1 LEU 124 HG 0.04 0.09 -0.07 -0.04 1.64 1.65 2otbB1 LEU 124 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 2otbB1 LEU 124 HD23 0.09 -0.03 -0.39 -0.04 0.89 0.52 2otbB1 LYS 125 H 0.00 0.82 0.42 -0.55 8.42 9.10 2otbB1 LYS 125 HA -0.03 0.29 1.08 -0.75 4.32 4.92 2otbB1 LYS 125 HB2 -0.03 0.01 -0.05 -0.04 1.87 1.76 2otbB1 LYS 125 HB3 -0.02 -0.04 0.16 -0.04 1.79 1.85 2otbB1 LYS 125 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.31 2otbB1 LYS 125 HG3 -0.02 -0.01 -0.23 -0.04 1.46 1.15 2otbB1 LYS 125 HD2 -0.02 0.22 0.15 -0.04 1.69 2.00 2otbB1 LYS 125 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.63 2otbB1 GLY 126 H -0.00 0.74 0.53 -0.55 8.43 9.14 2otbB1 GLY 126 HA2 0.02 0.39 1.27 -0.51 4.01 5.17 2otbB1 GLY 126 HA3 0.11 -0.06 0.43 -0.51 4.01 3.98 2otbB1 GLU 127 H -0.19 0.66 0.43 -0.55 8.60 8.95 2otbB1 GLU 127 HA -0.03 -0.06 0.75 -0.75 4.29 4.21 2otbB1 GLU 127 HB2 -0.05 -0.03 0.16 -0.04 2.09 2.13 2otbB1 GLU 127 HB3 -0.04 0.08 -0.17 -0.04 1.99 1.82 2otbB1 GLU 127 HG2 -0.09 0.03 -0.03 -0.04 2.34 2.21 2otbB1 GLU 127 HG3 -0.10 0.05 -0.14 -0.04 2.34 2.11 2otbB1 ASN 128 H -0.06 0.14 0.18 -0.55 8.53 8.25 2otbB1 ASN 128 HA -0.07 0.06 0.31 -0.75 4.76 4.31 2otbB1 ASN 128 HB2 -0.21 0.28 0.12 -0.04 2.88 3.02 2otbB1 ASN 128 HB3 -0.11 0.03 0.14 -0.04 2.79 2.81 2otbB1 ASN 128 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 2otbB1 ASN 128 HD22 -0.10 0.14 -0.06 -0.04 7.74 7.67 2otbB1 PHE 129 H 0.02 -0.02 -0.21 -0.55 8.34 7.57 2otbB1 PHE 129 HA -0.11 0.11 0.56 -0.75 4.62 4.43 2otbB1 PHE 129 HB2 -0.13 0.00 -0.01 -0.04 3.15 2.97 2otbB1 PHE 129 HB3 -0.14 0.00 -0.06 -0.04 3.06 2.83 2otbB1 PHE 129 HD2 -0.26 -0.03 -0.09 -0.04 7.28 6.86 2otbB1 PHE 129 HE2 -1.00 -0.02 -0.10 -0.04 7.38 6.22 2otbB1 PHE 129 HZ -0.94 0.04 -0.21 -0.04 7.32 6.17 2otbB1 PRO 130 HA 0.03 0.16 0.48 -0.51 4.44 4.60 2otbB1 PRO 130 HB2 0.04 -0.16 0.11 -0.04 2.28 2.23 2otbB1 PRO 130 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 2otbB1 PRO 130 HG2 0.08 -0.05 0.17 -0.04 2.03 2.20 2otbB1 PRO 130 HG3 0.04 0.19 0.16 -0.04 2.03 2.38 2otbB1 PRO 130 HD2 0.14 -0.11 0.25 -0.04 3.68 3.91 2otbB1 PRO 130 HD3 0.01 0.40 0.31 -0.04 3.65 4.33 2otbB1 PRO 131 HA 0.02 0.11 0.38 -0.51 4.44 4.44 2otbB1 PRO 131 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 2otbB1 PRO 131 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2otbB1 PRO 131 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2otbB1 PRO 131 HG3 0.02 0.08 0.13 -0.04 2.03 2.21 2otbB1 PRO 131 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 2otbB1 PRO 131 HD3 0.02 0.20 0.27 -0.04 3.65 4.09 2otbB1 ASN 132 H 0.01 0.06 -0.28 -0.55 8.53 7.78 2otbB1 ASN 132 HA -0.01 0.35 0.98 -0.75 4.76 5.32 2otbB1 ASN 132 HB2 0.00 -0.05 0.04 -0.04 2.88 2.83 2otbB1 ASN 132 HB3 -0.00 0.01 0.16 -0.04 2.79 2.91 2otbB1 ASN 132 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.94 2otbB1 ASN 132 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 2otbB1 GLY 133 H 0.00 0.50 -0.45 -0.55 8.43 7.94 2otbB1 GLY 133 HA2 0.00 0.16 0.52 -0.51 4.01 4.18 2otbB1 GLY 133 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2otbB1 PRO 134 HA -0.09 0.17 0.28 -0.51 4.44 4.29 2otbB1 PRO 134 HB2 -0.16 -0.02 -0.16 -0.04 2.28 1.90 2otbB1 PRO 134 HB3 -0.09 0.14 0.01 -0.04 2.02 2.05 2otbB1 PRO 134 HG2 -0.43 -0.05 0.03 -0.04 2.03 1.54 2otbB1 PRO 134 HG3 -0.16 0.10 0.02 -0.04 2.03 1.95 2otbB1 PRO 134 HD2 -0.07 0.07 0.21 -0.04 3.68 3.85 2otbB1 PRO 134 HD3 -0.02 0.23 0.17 -0.04 3.65 3.99 2otbB1 VAL 135 H -0.19 0.13 -0.25 -0.55 8.24 7.37 2otbB1 VAL 135 HA -0.25 0.03 0.48 -0.75 4.13 3.65 2otbB1 VAL 135 HB -0.47 0.00 0.06 -0.04 2.12 1.67 2otbB1 VAL 135 HG13 -1.04 0.03 -0.18 -0.04 0.97 -0.26 2otbB1 VAL 135 HG23 -0.33 0.00 -0.05 -0.04 0.95 0.53 2otbB1 MET 136 H -0.15 0.11 -0.12 -0.55 8.47 7.76 2otbB1 MET 136 HA -0.08 0.09 0.52 -0.75 4.52 4.29 2otbB1 MET 136 HB2 -0.03 0.13 0.00 -0.04 2.15 2.21 2otbB1 MET 136 HB3 -0.03 0.11 0.11 -0.04 2.03 2.18 2otbB1 MET 136 HG2 -0.02 -0.17 -0.13 -0.04 2.63 2.27 2otbB1 MET 136 HG3 0.03 0.06 -0.19 -0.04 2.56 2.41 2otbB1 MET 136 HE3 0.02 0.08 0.00 -0.04 2.10 2.16 2otbB1 GLN 137 H -0.09 0.30 -0.43 -0.55 8.47 7.70 2otbB1 GLN 137 HA -0.06 0.23 0.74 -0.75 4.36 4.52 2otbB1 GLN 137 HB2 -0.06 -0.03 -0.18 -0.04 2.15 1.84 2otbB1 GLN 137 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.90 2otbB1 GLN 137 HG2 -0.03 0.03 -0.20 -0.04 2.40 2.15 2otbB1 GLN 137 HG3 -0.03 0.00 -0.12 -0.04 2.39 2.21 2otbB1 GLN 137 HE21 -0.02 -0.07 -0.02 -0.04 6.97 6.82 2otbB1 GLN 137 HE22 -0.02 0.33 0.00 -0.04 7.69 7.96 2otbB1 LYS 138 H -0.13 0.20 -0.56 -0.55 8.42 7.38 2otbB1 LYS 138 HA -0.17 -0.14 0.33 -0.75 4.32 3.58 2otbB1 LYS 138 HB2 -0.11 0.20 0.03 -0.04 1.87 1.95 2otbB1 LYS 138 HB3 -0.18 -0.08 0.09 -0.04 1.79 1.57 2otbB1 LYS 138 HG2 -0.20 -0.16 -0.46 -0.04 1.46 0.60 2otbB1 LYS 138 HG3 -0.13 0.15 -0.54 -0.04 1.46 0.90 2otbB1 LYS 138 HD2 -0.14 -0.03 -0.10 -0.04 1.69 1.38 2otbB1 LYS 138 HD3 -0.28 -0.01 -0.22 -0.04 1.68 1.13 2otbB1 LYS 139 H -0.12 0.64 0.08 -0.55 8.42 8.46 2otbB1 LYS 139 HA -0.07 0.31 0.92 -0.75 4.32 4.72 2otbB1 LYS 139 HB2 -0.08 -0.13 0.06 -0.04 1.87 1.68 2otbB1 LYS 139 HB3 -0.06 -0.03 0.18 -0.04 1.79 1.84 2otbB1 LYS 139 HG2 -0.07 0.02 -0.46 -0.04 1.46 0.91 2otbB1 LYS 139 HG3 -0.05 -0.03 -0.12 -0.04 1.46 1.23 2otbB1 THR 140 H -0.15 0.08 -0.18 -0.55 8.28 7.48 2otbB1 THR 140 HA -0.13 0.11 0.74 -0.75 4.39 4.36 2otbB1 THR 140 HB -0.25 0.04 -0.05 -0.04 4.32 4.02 2otbB1 THR 140 HG23 -0.20 0.00 -0.17 -0.04 1.22 0.81 2otbB1 LEU 141 H -0.11 0.85 0.39 -0.55 8.37 8.95 2otbB1 LEU 141 HA -0.04 0.20 0.89 -0.75 4.35 4.65 2otbB1 LEU 141 HB2 -0.05 0.06 -0.11 -0.04 1.64 1.50 2otbB1 LEU 141 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.48 2otbB1 LEU 141 HG -0.05 -0.09 -0.51 -0.04 1.64 0.95 2otbB1 LEU 141 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.71 2otbB1 LEU 141 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2otbB1 LYS 142 H -0.11 0.37 0.31 -0.55 8.42 8.43 2otbB1 LYS 142 HA -0.06 0.00 0.34 -0.75 4.32 3.85 2otbB1 LYS 142 HB2 0.12 0.07 0.18 -0.04 1.87 2.20 2otbB1 LYS 142 HB3 0.06 0.21 0.00 -0.04 1.79 2.02 2otbB1 LYS 142 HG2 0.02 -0.16 -0.24 -0.04 1.46 1.04 2otbB1 LYS 142 HG3 0.10 0.08 -0.54 -0.04 1.46 1.05 2otbB1 LYS 142 HD2 0.07 0.02 -0.11 -0.04 1.69 1.63 2otbB1 LYS 142 HD3 0.06 -0.05 -0.12 -0.04 1.68 1.54 2otbB1 LYS 142 HE2 0.13 0.16 -0.05 -0.04 2.99 3.19 2otbB1 LYS 142 HE3 0.12 0.02 0.01 -0.04 2.99 3.11 2otbB1 TRP 143 H 0.23 0.19 0.18 -0.55 7.97 8.02 2otbB1 TRP 143 HA -0.01 0.06 0.75 -0.75 4.62 4.66 2otbB1 TRP 143 HB2 0.06 0.02 0.12 -0.04 3.23 3.38 2otbB1 TRP 143 HB3 0.01 0.19 0.01 -0.04 3.23 3.41 2otbB1 TRP 143 HD1 0.07 -0.01 -0.05 -0.04 7.22 7.18 2otbB1 TRP 143 HE1 0.09 0.29 0.00 -0.04 10.20 10.54 2otbB1 TRP 143 HE3 -0.85 0.15 -0.11 -0.04 7.59 6.75 2otbB1 TRP 143 HZ2 0.14 0.02 -0.20 -0.04 7.44 7.36 2otbB1 TRP 143 HZ3 -0.18 -0.03 -0.26 -0.04 7.13 6.62 2otbB1 TRP 143 HH2 -0.07 -0.02 -0.21 -0.04 7.19 6.85 2otbB1 GLU 144 H 0.38 0.40 0.32 -0.55 8.60 9.16 2otbB1 GLU 144 HA 0.20 0.06 0.54 -0.75 4.29 4.34 2otbB1 GLU 144 HB2 0.26 -0.03 0.13 -0.04 2.09 2.41 2otbB1 GLU 144 HB3 0.14 0.09 0.15 -0.04 1.99 2.33 2otbB1 GLU 144 HG2 0.29 -0.08 -0.04 -0.04 2.34 2.46 2otbB1 GLU 144 HG3 0.14 -0.04 -0.04 -0.04 2.34 2.37 2otbB1 PRO 145 HA 0.10 0.09 0.61 -0.51 4.44 4.73 2otbB1 PRO 145 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.23 2otbB1 PRO 145 HB3 0.04 0.09 0.17 -0.04 2.02 2.28 2otbB1 PRO 145 HG2 0.06 0.01 0.10 -0.04 2.03 2.15 2otbB1 PRO 145 HG3 0.08 0.04 0.12 -0.04 2.03 2.22 2otbB1 PRO 145 HD2 0.11 0.06 0.25 -0.04 3.68 4.05 2otbB1 PRO 145 HD3 0.13 0.16 0.21 -0.04 3.65 4.10 2otbB1 SER 146 H -0.02 0.50 0.37 -0.55 8.46 8.76 2otbB1 SER 146 HA -0.17 0.20 0.88 -0.75 4.49 4.65 2otbB1 SER 146 HB2 -0.72 -0.05 0.01 -0.04 3.95 3.16 2otbB1 SER 146 HB3 -1.07 0.09 -0.21 -0.04 3.93 2.70 2otbB1 THR 147 H -0.16 0.24 0.16 -0.55 8.28 7.97 2otbB1 THR 147 HA -0.03 0.28 1.04 -0.75 4.39 4.92 2otbB1 THR 147 HB -0.05 -0.03 0.13 -0.04 4.32 4.33 2otbB1 THR 147 HG23 0.02 -0.00 -0.18 -0.04 1.22 1.01 2otbB1 GLU 148 H 0.02 0.72 0.32 -0.55 8.60 9.12 2otbB1 GLU 148 HA -0.05 0.26 0.86 -0.75 4.29 4.62 2otbB1 GLU 148 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.96 2otbB1 GLU 148 HB3 0.06 -0.01 0.13 -0.04 1.99 2.12 2otbB1 GLU 148 HG2 -0.02 -0.02 -0.37 -0.04 2.34 1.89 2otbB1 GLU 148 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.04 2otbB1 ILE 149 H 0.03 0.73 0.42 -0.55 8.25 8.88 2otbB1 ILE 149 HA -0.04 0.20 1.03 -0.75 4.18 4.62 2otbB1 ILE 149 HB 0.10 -0.09 0.25 -0.04 1.89 2.12 2otbB1 ILE 149 HG12 0.16 -0.02 0.01 -0.04 1.49 1.60 2otbB1 ILE 149 HG13 0.31 0.01 -0.11 -0.04 1.21 1.38 2otbB1 ILE 149 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.80 2otbB1 ILE 149 HD13 0.05 -0.00 0.10 -0.04 0.88 0.98 2otbB1 LEU 150 H -0.32 0.65 0.43 -0.55 8.37 8.58 2otbB1 LEU 150 HA -0.19 0.43 1.12 -0.75 4.35 4.96 2otbB1 LEU 150 HB2 -0.77 -0.02 0.06 -0.04 1.64 0.87 2otbB1 LEU 150 HB3 -0.38 -0.03 -0.08 -0.04 1.64 1.11 2otbB1 LEU 150 HG -0.23 -0.00 -0.21 -0.04 1.64 1.16 2otbB1 LEU 150 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.55 2otbB1 LEU 150 HD23 -0.10 0.01 -0.19 -0.04 0.89 0.56 2otbB1 TYR 151 H -0.48 0.65 0.44 -0.55 8.29 8.35 2otbB1 TYR 151 HA -0.06 0.09 0.59 -0.75 4.56 4.43 2otbB1 TYR 151 HB2 -0.01 0.00 0.11 -0.04 3.06 3.12 2otbB1 TYR 151 HB3 -0.05 0.07 -0.12 -0.04 2.98 2.84 2otbB1 TYR 151 HD2 -0.06 0.08 -0.39 -0.04 7.15 6.74 2otbB1 TYR 151 HE2 -0.03 -0.02 -0.10 -0.04 6.85 6.66 2otbB1 VAL 152 H 0.08 0.18 0.16 -0.55 8.24 8.11 2otbB1 VAL 152 HA -0.15 0.25 0.84 -0.75 4.13 4.32 2otbB1 VAL 152 HB 0.03 -0.02 0.14 -0.04 2.12 2.24 2otbB1 VAL 152 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.70 2otbB1 VAL 152 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.78 2otbB1 ARG 153 H -0.08 0.72 0.32 -0.55 8.46 8.87 2otbB1 ARG 153 HA 0.06 0.12 0.81 -0.75 4.34 4.58 2otbB1 ARG 153 HB2 0.14 0.05 -0.11 -0.04 1.90 1.95 2otbB1 ARG 153 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 2otbB1 ARG 153 HG2 0.03 0.01 -0.24 -0.04 1.67 1.43 2otbB1 ARG 153 HG3 0.06 -0.06 0.06 -0.04 1.67 1.68 2otbB1 ARG 153 HD2 0.14 0.01 -0.02 -0.04 3.22 3.32 2otbB1 ARG 153 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.20 2otbB1 ASP 154 H 0.03 0.17 0.11 -0.55 8.40 8.16 2otbB1 ASP 154 HA 0.02 0.03 0.34 -0.75 4.63 4.27 2otbB1 ASP 154 HB2 0.01 0.14 -0.14 -0.04 2.71 2.69 2otbB1 ASP 154 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 2otbB1 GLY 155 H 0.01 0.04 -0.22 -0.55 8.43 7.72 2otbB1 GLY 155 HA2 0.02 -0.02 0.27 -0.51 4.01 3.77 2otbB1 GLY 155 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 2otbB1 VAL 156 H -0.01 0.37 -0.40 -0.55 8.24 7.65 2otbB1 VAL 156 HA 0.04 0.16 0.87 -0.75 4.13 4.44 2otbB1 VAL 156 HB 0.06 0.13 0.20 -0.04 2.12 2.47 2otbB1 VAL 156 HG13 0.07 0.00 -0.12 -0.04 0.97 0.88 2otbB1 VAL 156 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 2otbB1 LEU 157 H -0.17 0.51 0.33 -0.55 8.37 8.49 2otbB1 LEU 157 HA -0.31 0.16 0.97 -0.75 4.35 4.41 2otbB1 LEU 157 HB2 -1.28 -0.01 0.03 -0.04 1.64 0.33 2otbB1 LEU 157 HB3 -0.48 -0.05 0.14 -0.04 1.64 1.21 2otbB1 LEU 157 HG -0.30 0.06 -0.19 -0.04 1.64 1.16 2otbB1 LEU 157 HD13 -0.35 0.03 -0.22 -0.04 0.93 0.35 2otbB1 LEU 157 HD23 -0.81 -0.02 -0.10 -0.04 0.89 -0.08 2otbB1 VAL 158 H -0.42 0.81 0.48 -0.55 8.24 8.57 2otbB1 VAL 158 HA -0.11 0.27 1.23 -0.75 4.13 4.77 2otbB1 VAL 158 HB -1.27 0.02 0.11 -0.04 2.12 0.94 2otbB1 VAL 158 HG13 -0.15 -0.01 -0.09 -0.04 0.97 0.68 2otbB1 VAL 158 HG23 -0.18 -0.02 -0.06 -0.04 0.95 0.65 2otbB1 GLY 159 H -0.04 0.67 0.42 -0.55 8.43 8.94 2otbB1 GLY 159 HA2 -0.05 0.42 1.04 -0.51 4.01 4.91 2otbB1 GLY 159 HA3 0.13 -0.05 0.26 -0.51 4.01 3.83 2otbB1 ASP 160 H 0.07 0.64 0.37 -0.55 8.40 8.93 2otbB1 ASP 160 HA 0.06 0.34 1.18 -0.75 4.63 5.45 2otbB1 ASP 160 HB2 0.13 -0.01 0.20 -0.04 2.71 2.99 2otbB1 ASP 160 HB3 0.07 -0.00 0.06 -0.04 2.70 2.78 2otbB1 ILE 161 H 0.05 0.58 0.34 -0.55 8.25 8.67 2otbB1 ILE 161 HA -0.07 0.27 1.01 -0.75 4.18 4.63 2otbB1 ILE 161 HB -0.29 -0.10 0.07 -0.04 1.89 1.53 2otbB1 ILE 161 HG12 -0.18 0.06 -0.27 -0.04 1.49 1.07 2otbB1 ILE 161 HG13 -0.12 -0.05 -0.51 -0.04 1.21 0.48 2otbB1 ILE 161 HG23 -0.50 0.05 -0.25 -0.04 0.93 0.18 2otbB1 ILE 161 HD13 -0.68 -0.00 -0.20 -0.04 0.88 -0.04 2otbB1 LYS 162 H -0.04 0.27 0.13 -0.55 8.42 8.22 2otbB1 LYS 162 HA 0.05 0.07 0.78 -0.75 4.32 4.47 2otbB1 LYS 162 HB2 -0.01 0.00 0.25 -0.04 1.87 2.07 2otbB1 LYS 162 HB3 0.01 0.03 0.18 -0.04 1.79 1.98 2otbB1 HIS 163 H 0.19 0.54 0.25 -0.55 8.41 8.84 2otbB1 HIS 163 HA 0.00 0.17 0.77 -0.75 4.63 4.82 2otbB1 HIS 163 HB2 -0.21 -0.02 -0.01 -0.04 3.26 2.98 2otbB1 HIS 163 HB3 0.26 -0.02 -0.01 -0.04 3.20 3.39 2otbB1 HIS 163 HD2 -1.76 -0.03 -0.12 -0.04 6.97 5.02 2otbB1 HIS 163 HE1 0.14 0.56 -0.04 -0.04 7.75 8.36 2otbB1 LYS 164 H 0.84 0.27 0.20 -0.55 8.42 9.18 2otbB1 LYS 164 HA 0.23 0.18 0.87 -0.75 4.32 4.84 2otbB1 LYS 164 HB2 0.16 0.01 -0.00 -0.04 1.87 1.99 2otbB1 LYS 164 HB3 0.18 0.02 -0.15 -0.04 1.79 1.80 2otbB1 LYS 164 HG2 0.08 -0.04 -0.08 -0.04 1.46 1.37 2otbB1 LYS 164 HG3 0.08 0.06 -0.48 -0.04 1.46 1.08 2otbB1 LYS 164 HD2 -0.21 0.01 -0.08 -0.04 1.69 1.37 2otbB1 LYS 164 HD3 -0.22 -0.03 -0.10 -0.04 1.68 1.28 2otbB1 LYS 164 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.83 2otbB1 LYS 164 HE3 -0.05 0.04 -0.07 -0.04 2.99 2.87 2otbB1 LEU 165 H 0.13 0.64 0.32 -0.55 8.37 8.91 2otbB1 LEU 165 HA -0.23 0.16 0.91 -0.75 4.35 4.44 2otbB1 LEU 165 HB2 -0.08 -0.01 0.13 -0.04 1.64 1.63 2otbB1 LEU 165 HB3 -0.27 0.03 -0.12 -0.04 1.64 1.24 2otbB1 LEU 165 HG -1.37 -0.00 -0.19 -0.04 1.64 0.04 2otbB1 LEU 165 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.53 2otbB1 LEU 165 HD23 -1.33 0.01 -0.24 -0.04 0.89 -0.71 2otbB1 LEU 166 H -0.04 0.75 0.39 -0.55 8.37 8.93 2otbB1 LEU 166 HA -0.32 0.24 0.77 -0.75 4.35 4.28 2otbB1 LEU 166 HB2 0.07 0.01 0.03 -0.04 1.64 1.71 2otbB1 LEU 166 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 2otbB1 LEU 166 HG -0.10 0.00 -0.23 -0.04 1.64 1.27 2otbB1 LEU 166 HD13 -0.29 0.04 0.02 -0.04 0.93 0.66 2otbB1 LEU 166 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2otbB1 LEU 167 H -0.21 0.80 0.15 -0.55 8.37 8.57 2otbB1 LEU 167 HA -0.10 0.03 0.98 -0.75 4.35 4.51 2otbB1 LEU 167 HB2 -0.07 -0.08 -0.14 -0.04 1.64 1.31 2otbB1 LEU 167 HB3 -0.06 0.14 0.06 -0.04 1.64 1.73 2otbB1 LEU 167 HG -0.04 0.07 -0.36 -0.04 1.64 1.27 2otbB1 LEU 167 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.69 2otbB1 LEU 167 HD23 -0.09 -0.02 -0.31 -0.04 0.89 0.43 2otbB1 GLU 168 H -0.06 0.72 0.23 -0.55 8.60 8.95 2otbB1 GLU 168 HA -0.04 0.01 0.39 -0.75 4.29 3.90 2otbB1 GLU 168 HB2 -0.04 0.03 0.18 -0.04 2.09 2.22 2otbB1 GLU 168 HB3 -0.03 -0.00 0.01 -0.04 1.99 1.93 2otbB1 GLU 168 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2otbB1 GLU 168 HG3 -0.05 0.01 -0.23 -0.04 2.34 2.04 2otbB1 GLY 169 H -0.03 0.16 0.17 -0.55 8.43 8.18 2otbB1 GLY 169 HA2 -0.02 0.01 0.37 -0.51 4.01 3.87 2otbB1 GLY 169 HA3 -0.02 0.18 0.81 -0.51 4.01 4.46 2otbB1 GLY 170 H -0.07 0.60 -0.23 -0.55 8.43 8.18 2otbB1 GLY 170 HA2 -0.08 0.00 0.34 -0.51 4.01 3.77 2otbB1 GLY 170 HA3 -0.04 0.16 0.81 -0.51 4.01 4.42 2otbB1 GLY 171 H -0.06 0.08 -0.21 -0.55 8.43 7.69 2otbB1 GLY 171 HA2 -0.02 0.11 0.44 -0.51 4.01 4.03 2otbB1 GLY 171 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 2otbB1 HIS 172 H 0.10 0.19 0.23 -0.55 8.41 8.39 2otbB1 HIS 172 HA 0.05 0.36 1.01 -0.75 4.63 5.30 2otbB1 HIS 172 HB2 0.04 -0.05 0.02 -0.04 3.26 3.24 2otbB1 HIS 172 HB3 0.06 -0.05 -0.06 -0.04 3.20 3.11 2otbB1 HIS 172 HD2 0.06 -0.04 -0.47 -0.04 6.97 6.47 2otbB1 HIS 172 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2otbB1 HIS 173 H 0.22 0.49 0.28 -0.55 8.41 8.85 2otbB1 HIS 173 HA 0.09 0.12 0.86 -0.75 4.63 4.95 2otbB1 HIS 173 HB2 0.04 0.02 -0.09 -0.04 3.26 3.19 2otbB1 HIS 173 HB3 0.05 -0.06 0.10 -0.04 3.20 3.25 2otbB1 HIS 173 HD2 0.31 0.07 -0.07 -0.04 6.97 7.23 2otbB1 HIS 173 HE1 0.09 0.06 0.06 -0.04 7.75 7.92 2otbB1 ARG 174 H -0.11 0.13 0.19 -0.55 8.46 8.12 2otbB1 ARG 174 HA 0.10 0.26 0.73 -0.75 4.34 4.67 2otbB1 ARG 174 HB2 -0.04 -0.07 0.16 -0.04 1.90 1.91 2otbB1 ARG 174 HB3 0.03 0.07 0.02 -0.04 1.80 1.88 2otbB1 ARG 174 HG2 0.03 0.11 0.03 -0.04 1.67 1.79 2otbB1 ARG 174 HG3 0.02 -0.08 -0.00 -0.04 1.67 1.57 2otbB1 VAL 175 H 0.16 0.67 0.14 -0.55 8.24 8.66 2otbB1 VAL 175 HA -0.09 0.21 0.76 -0.75 4.13 4.24 2otbB1 VAL 175 HB 0.40 -0.06 -0.11 -0.04 2.12 2.32 2otbB1 VAL 175 HG13 -0.63 0.00 -0.34 -0.04 0.97 -0.04 2otbB1 VAL 175 HG23 -0.12 0.00 -0.35 -0.04 0.95 0.44 2otbB1 ASP 176 H 0.00 0.73 0.28 -0.55 8.40 8.87 2otbB1 ASP 176 HA 0.15 0.24 1.19 -0.75 4.63 5.46 2otbB1 ASP 176 HB2 0.04 -0.01 0.13 -0.04 2.71 2.84 2otbB1 ASP 176 HB3 0.04 -0.05 0.18 -0.04 2.70 2.82 2otbB1 PHE 177 H 0.29 0.66 0.46 -0.55 8.34 9.20 2otbB1 PHE 177 HA -0.05 0.30 1.07 -0.75 4.62 5.19 2otbB1 PHE 177 HB2 -0.09 -0.07 0.14 -0.04 3.15 3.08 2otbB1 PHE 177 HB3 -0.12 0.03 -0.14 -0.04 3.06 2.79 2otbB1 PHE 177 HD2 -0.15 0.03 -0.23 -0.04 7.28 6.89 2otbB1 PHE 177 HE2 -0.38 -0.02 -0.20 -0.04 7.38 6.74 2otbB1 PHE 177 HZ -1.13 -0.02 -0.17 -0.04 7.32 5.96 2otbB1 LYS 178 H 0.02 0.48 0.36 -0.55 8.42 8.72 2otbB1 LYS 178 HA 0.04 0.26 0.99 -0.75 4.32 4.86 2otbB1 LYS 178 HB2 0.03 0.02 0.00 -0.04 1.87 1.88 2otbB1 LYS 178 HB3 0.01 -0.08 0.19 -0.04 1.79 1.87 2otbB1 LYS 178 HG2 -0.00 -0.04 -0.15 -0.04 1.46 1.23 2otbB1 LYS 178 HG3 0.01 0.06 0.04 -0.04 1.46 1.52 2otbB1 LYS 178 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 2otbB1 LYS 178 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 2otbB1 LYS 178 HE2 0.05 0.05 0.03 -0.04 2.99 3.08 2otbB1 LYS 178 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.95 2otbB1 THR 179 H -0.04 0.63 0.39 -0.55 8.28 8.71 2otbB1 THR 179 HA -0.10 0.31 1.21 -0.75 4.39 5.06 2otbB1 THR 179 HB -0.35 -0.06 0.05 -0.04 4.32 3.91 2otbB1 THR 179 HG23 -0.84 0.01 -0.22 -0.04 1.22 0.12 2otbB1 ILE 180 H -0.09 0.65 0.38 -0.55 8.25 8.64 2otbB1 ILE 180 HA -0.06 0.24 1.07 -0.75 4.18 4.68 2otbB1 ILE 180 HB 0.01 -0.05 0.22 -0.04 1.89 2.03 2otbB1 ILE 180 HG12 -0.03 0.03 -0.08 -0.04 1.49 1.37 2otbB1 ILE 180 HG13 -0.03 -0.07 -0.20 -0.04 1.21 0.88 2otbB1 ILE 180 HG23 0.02 0.00 -0.14 -0.04 0.93 0.77 2otbB1 ILE 180 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2otbB1 TYR 181 H 0.20 0.92 0.37 -0.55 8.29 9.22 2otbB1 TYR 181 HA 0.38 0.21 0.98 -0.75 4.56 5.37 2otbB1 TYR 181 HB2 0.05 -0.05 0.12 -0.04 3.06 3.14 2otbB1 TYR 181 HB3 0.38 -0.01 -0.04 -0.04 2.98 3.27 2otbB1 TYR 181 HD2 0.22 0.11 -0.18 -0.04 7.15 7.26 2otbB1 TYR 181 HE2 -0.27 0.00 -0.18 -0.04 6.85 6.37 2otbB1 ARG 182 H 0.41 0.77 0.35 -0.55 8.46 9.44 2otbB1 ARG 182 HA 0.27 0.00 1.12 -0.75 4.34 4.97 2otbB1 ARG 182 HB2 0.14 -0.05 0.16 -0.04 1.90 2.12 2otbB1 ARG 182 HB3 0.11 0.00 0.04 -0.04 1.80 1.91 2otbB1 ARG 182 HG2 0.11 0.04 -0.22 -0.04 1.67 1.56 2otbB1 ARG 182 HG3 0.13 -0.02 -0.35 -0.04 1.67 1.40 2otbB1 ARG 182 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.16 2otbB1 ARG 182 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 2otbB1 ALA 183 H 0.20 0.15 0.16 -0.55 8.40 8.36 2otbB1 ALA 183 HA -0.04 0.10 0.57 -0.75 4.34 4.22 2otbB1 ALA 183 HB3 -0.52 0.03 0.14 -0.04 1.41 1.02 2otbB1 LYS 184 H -0.07 0.70 0.35 -0.55 8.42 8.86 2otbB1 LYS 184 HA -0.00 0.11 0.68 -0.75 4.32 4.36 2otbB1 LYS 184 HB2 -0.04 0.13 -0.11 -0.04 1.87 1.81 2otbB1 LYS 184 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.81 2otbB1 LYS 184 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.33 2otbB1 LYS 184 HG3 0.02 -0.04 -0.16 -0.04 1.46 1.23 2otbB1 LYS 184 HD2 -0.01 0.23 -0.16 -0.04 1.69 1.71 2otbB1 LYS 184 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.55 2otbB1 LYS 184 HE2 -0.00 -0.06 -0.08 -0.04 2.99 2.81 2otbB1 LYS 184 HE3 -0.01 -0.06 -0.23 -0.04 2.99 2.65 2otbB1 LYS 185 H -0.09 0.22 -0.44 -0.55 8.42 7.57 2otbB1 LYS 185 HA -0.03 0.06 0.46 -0.75 4.32 4.06 2otbB1 LYS 185 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.87 2otbB1 LYS 185 HB3 -0.05 0.05 -0.28 -0.04 1.79 1.47 2otbB1 LYS 185 HG2 -0.11 -0.07 -0.20 -0.04 1.46 1.04 2otbB1 LYS 185 HG3 -0.07 0.18 -0.43 -0.04 1.46 1.10 2otbB1 LYS 185 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.53 2otbB1 LYS 185 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.46 2otbB1 LYS 185 HE2 -0.08 -0.03 -0.08 -0.04 2.99 2.76 2otbB1 LYS 185 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2otbB1 ALA 186 H -0.03 0.10 0.10 -0.55 8.40 8.02 2otbB1 ALA 186 HA -0.03 0.07 0.49 -0.75 4.34 4.12 2otbB1 ALA 186 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.44 2otbB1 VAL 187 H -0.05 0.23 0.22 -0.55 8.24 8.09 2otbB1 VAL 187 HA -0.07 0.16 0.74 -0.75 4.13 4.20 2otbB1 VAL 187 HB -0.18 -0.07 0.01 -0.04 2.12 1.84 2otbB1 VAL 187 HG13 -0.21 0.05 -0.40 -0.04 0.97 0.37 2otbB1 VAL 187 HG23 -0.43 0.04 -0.09 -0.04 0.95 0.42 2otbB1 LYS 188 H -0.04 0.10 0.04 -0.55 8.42 7.96 2otbB1 LYS 188 HA 0.00 0.03 0.35 -0.75 4.32 3.95 2otbB1 LYS 188 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 2otbB1 LYS 188 HB3 -0.01 0.05 -0.10 -0.04 1.79 1.69 2otbB1 LYS 188 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.42 2otbB1 LYS 188 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 2otbB1 LYS 188 HD2 -0.03 0.00 -0.02 -0.04 1.69 1.60 2otbB1 LYS 188 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 2otbB1 LYS 188 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.90 2otbB1 LYS 188 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2otbB1 LEU 189 H 0.02 0.11 0.15 -0.55 8.37 8.11 2otbB1 LEU 189 HA 0.07 0.14 0.68 -0.75 4.35 4.48 2otbB1 LEU 189 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 2otbB1 LEU 189 HB3 0.01 -0.00 -0.00 -0.04 1.64 1.60 2otbB1 LEU 189 HG 0.04 0.01 0.04 -0.04 1.64 1.70 2otbB1 LEU 189 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 2otbB1 LEU 189 HD23 0.13 0.03 -0.16 -0.04 0.89 0.84 2otbB1 PRO 190 HA 0.04 0.08 0.48 -0.51 4.44 4.53 2otbB1 PRO 190 HB2 0.14 0.27 -0.03 -0.04 2.28 2.62 2otbB1 PRO 190 HB3 0.04 -0.02 0.02 -0.04 2.02 2.02 2otbB1 PRO 190 HG2 0.03 0.02 -0.11 -0.04 2.03 1.92 2otbB1 PRO 190 HG3 0.04 -0.07 -0.01 -0.04 2.03 1.95 2otbB1 PRO 190 HD2 -0.12 0.04 0.12 -0.04 3.68 3.68 2otbB1 PRO 190 HD3 0.04 0.24 0.15 -0.04 3.65 4.04 2otbB1 ASP 191 H 0.10 0.08 0.15 -0.55 8.40 8.19 2otbB1 ASP 191 HA 0.06 0.04 0.60 -0.75 4.63 4.58 2otbB1 ASP 191 HB2 0.08 0.04 0.09 -0.04 2.71 2.88 2otbB1 ASP 191 HB3 -0.11 0.00 0.16 -0.04 2.70 2.71 2otbB1 TYR 192 H 0.15 0.02 0.21 -0.55 8.29 8.13 2otbB1 TYR 192 HA -0.07 0.21 0.58 -0.75 4.56 4.53 2otbB1 TYR 192 HB2 -0.18 0.10 0.16 -0.04 3.06 3.11 2otbB1 TYR 192 HB3 -0.02 -0.10 0.23 -0.04 2.98 3.06 2otbB1 TYR 192 HD2 -0.18 0.01 -0.06 -0.04 7.15 6.89 2otbB1 TYR 192 HE2 0.11 0.00 0.01 -0.04 6.85 6.93 2otbB1 HIS 193 H -0.44 0.54 0.47 -0.55 8.41 8.44 2otbB1 HIS 193 HA -0.69 0.12 0.61 -0.75 4.63 3.91 2otbB1 HIS 193 HB2 -0.84 0.07 0.20 -0.04 3.26 2.64 2otbB1 HIS 193 HB3 -1.29 0.12 -0.01 -0.04 3.20 1.98 2otbB1 HIS 193 HD2 -0.32 0.02 -0.10 -0.04 6.97 6.53 2otbB1 HIS 193 HE1 -0.07 -0.08 -0.11 -0.04 7.75 7.45 2otbB1 PHE 194 H -0.04 0.73 0.48 -0.55 8.34 8.95 2otbB1 PHE 194 HA -0.14 0.27 1.27 -0.75 4.62 5.27 2otbB1 PHE 194 HB2 -0.07 -0.04 0.06 -0.04 3.15 3.06 2otbB1 PHE 194 HB3 -0.07 -0.00 0.03 -0.04 3.06 2.98 2otbB1 PHE 194 HD2 -0.02 0.07 -0.03 -0.04 7.28 7.26 2otbB1 PHE 194 HE2 0.07 0.06 -0.05 -0.04 7.38 7.42 2otbB1 PHE 194 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.35 2otbB1 VAL 195 H -0.02 0.61 0.35 -0.55 8.24 8.62 2otbB1 VAL 195 HA -0.17 0.29 1.00 -0.75 4.13 4.49 2otbB1 VAL 195 HB -0.20 -0.06 0.06 -0.04 2.12 1.88 2otbB1 VAL 195 HG13 -0.55 -0.00 -0.33 -0.04 0.97 0.06 2otbB1 VAL 195 HG23 -0.18 -0.01 -0.26 -0.04 0.95 0.45 2otbB1 ASP 196 H -0.16 0.69 0.32 -0.55 8.40 8.71 2otbB1 ASP 196 HA -0.09 0.21 0.98 -0.75 4.63 4.98 2otbB1 ASP 196 HB2 -0.08 0.01 0.23 -0.04 2.71 2.83 2otbB1 ASP 196 HB3 -0.06 0.03 0.07 -0.04 2.70 2.70 2otbB1 HIS 197 H 0.00 0.64 0.40 -0.55 8.41 8.91 2otbB1 HIS 197 HA -0.09 0.37 1.07 -0.75 4.63 5.23 2otbB1 HIS 197 HB2 -0.18 -0.11 0.02 -0.04 3.26 2.96 2otbB1 HIS 197 HB3 -0.12 -0.03 -0.14 -0.04 3.20 2.87 2otbB1 HIS 197 HD2 -0.22 -0.02 -0.18 -0.04 6.97 6.51 2otbB1 HIS 197 HE1 -0.20 0.03 -0.21 -0.04 7.75 7.33 2otbB1 ARG 198 H 0.05 0.45 0.19 -0.55 8.46 8.60 2otbB1 ARG 198 HA 0.10 0.10 0.75 -0.75 4.34 4.54 2otbB1 ARG 198 HB2 0.06 0.04 -0.14 -0.04 1.90 1.82 2otbB1 ARG 198 HB3 0.08 -0.06 0.15 -0.04 1.80 1.93 2otbB1 ARG 198 HG2 0.13 0.05 -0.16 -0.04 1.67 1.65 2otbB1 ARG 198 HG3 0.10 0.02 0.05 -0.04 1.67 1.80 2otbB1 ARG 198 HD2 0.09 0.00 -0.04 -0.04 3.22 3.24 2otbB1 ARG 198 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.22 2otbB1 ILE 199 H 0.14 0.22 0.08 -0.55 8.25 8.15 2otbB1 ILE 199 HA 0.09 0.34 1.20 -0.75 4.18 5.05 2otbB1 ILE 199 HB 0.03 -0.02 -0.07 -0.04 1.89 1.78 2otbB1 ILE 199 HG12 0.22 -0.07 -0.19 -0.04 1.49 1.41 2otbB1 ILE 199 HG13 0.11 0.18 -0.05 -0.04 1.21 1.41 2otbB1 ILE 199 HG23 0.16 -0.02 -0.07 -0.04 0.93 0.96 2otbB1 ILE 199 HD13 0.10 -0.01 -0.35 -0.04 0.88 0.59 2otbB1 GLU 200 H 0.20 0.76 0.40 -0.55 8.60 9.42 2otbB1 GLU 200 HA 0.20 0.13 0.84 -0.75 4.29 4.71 2otbB1 GLU 200 HB2 0.24 -0.02 -0.05 -0.04 2.09 2.22 2otbB1 GLU 200 HB3 0.15 0.07 -0.23 -0.04 1.99 1.93 2otbB1 GLU 200 HG2 0.14 0.03 -0.03 -0.04 2.34 2.44 2otbB1 GLU 200 HG3 0.18 0.03 -0.55 -0.04 2.34 1.96 2otbB1 ILE 201 H 0.17 0.23 0.11 -0.55 8.25 8.21 2otbB1 ILE 201 HA 0.16 0.14 0.82 -0.75 4.18 4.54 2otbB1 ILE 201 HB 0.17 0.03 0.17 -0.04 1.89 2.22 2otbB1 ILE 201 HG12 0.21 0.04 -0.07 -0.04 1.49 1.63 2otbB1 ILE 201 HG13 0.24 -0.08 -0.12 -0.04 1.21 1.22 2otbB1 ILE 201 HG23 0.14 0.01 -0.14 -0.04 0.93 0.89 2otbB1 ILE 201 HD13 0.26 0.00 -0.14 -0.04 0.88 0.95 2otbB1 LEU 202 H 0.10 0.42 0.28 -0.55 8.37 8.63 2otbB1 LEU 202 HA 0.04 0.04 0.45 -0.75 4.35 4.13 2otbB1 LEU 202 HB2 0.03 -0.01 0.05 -0.04 1.64 1.67 2otbB1 LEU 202 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.55 2otbB1 LEU 202 HG 0.13 0.02 -0.10 -0.04 1.64 1.66 2otbB1 LEU 202 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.76 2otbB1 LEU 202 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.73 2otbB1 ASN 203 H 0.01 0.29 0.11 -0.55 8.53 8.40 2otbB1 ASN 203 HA -0.10 0.15 0.49 -0.75 4.76 4.55 2otbB1 ASN 203 HB2 -0.06 0.10 -0.25 -0.04 2.88 2.63 2otbB1 ASN 203 HB3 -0.07 -0.09 -0.09 -0.04 2.79 2.49 2otbB1 ASN 203 HD21 -0.11 -0.01 -0.02 -0.04 7.03 6.85 2otbB1 ASN 203 HD22 -0.08 -0.04 -0.06 -0.04 7.74 7.52 2otbB1 HIS 204 H -0.50 0.38 0.25 -0.55 8.41 7.99 2otbB1 HIS 204 HA -0.26 0.25 0.84 -0.75 4.63 4.71 2otbB1 HIS 204 HB2 -0.90 -0.05 0.15 -0.04 3.26 2.42 2otbB1 HIS 204 HB3 -0.49 0.00 -0.06 -0.04 3.20 2.62 2otbB1 HIS 204 HD2 -0.17 0.00 -0.15 -0.04 6.97 6.60 2otbB1 HIS 204 HE1 -0.20 0.02 -0.07 -0.04 7.75 7.46 2otbB1 ASP 205 H -0.15 0.24 0.29 -0.55 8.40 8.22 2otbB1 ASP 205 HA -0.18 0.24 0.83 -0.75 4.63 4.77 2otbB1 ASP 205 HB2 -0.07 -0.04 0.23 -0.04 2.71 2.79 2otbB1 ASP 205 HB3 -0.09 0.10 0.11 -0.04 2.70 2.78 2otbB1 LYS 206 H -0.06 0.15 0.18 -0.55 8.42 8.13 2otbB1 LYS 206 HA -0.00 0.13 0.37 -0.75 4.32 4.07 2otbB1 ASP 207 H 0.01 -0.02 -0.07 -0.55 8.40 7.78 2otbB1 ASP 207 HA 0.10 0.34 0.88 -0.75 4.63 5.20 2otbB1 ASP 207 HB2 0.02 -0.09 0.09 -0.04 2.71 2.68 2otbB1 ASP 207 HB3 0.01 0.00 0.19 -0.04 2.70 2.86 2otbB1 TYR 208 H -0.04 0.48 -0.34 -0.55 8.29 7.84 2otbB1 TYR 208 HA -0.12 0.02 0.25 -0.75 4.56 3.96 2otbB1 TYR 208 HB2 -0.09 0.27 -0.08 -0.04 3.06 3.12 2otbB1 TYR 208 HB3 -0.35 -0.05 0.15 -0.04 2.98 2.68 2otbB1 TYR 208 HD2 -0.40 -0.02 -0.17 -0.04 7.15 6.52 2otbB1 TYR 208 HE2 -0.36 0.03 -0.04 -0.04 6.85 6.44 2otbB1 ASN 209 H 0.01 -0.07 -0.25 -0.55 8.53 7.67 2otbB1 ASN 209 HA 0.06 0.11 0.48 -0.75 4.76 4.66 2otbB1 ASN 209 HB2 0.00 -0.09 0.08 -0.04 2.88 2.83 2otbB1 ASN 209 HB3 0.02 0.08 0.08 -0.04 2.79 2.93 2otbB1 ASN 209 HD21 0.02 0.05 -0.01 -0.04 7.03 7.05 2otbB1 ASN 209 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2otbB1 LYS 210 H -0.05 -0.07 -0.08 -0.55 8.42 7.67 2otbB1 LYS 210 HA -0.03 0.45 1.01 -0.75 4.32 5.01 2otbB1 LYS 210 HB2 -0.05 -0.15 0.11 -0.04 1.87 1.74 2otbB1 LYS 210 HB3 -0.04 0.06 -0.00 -0.04 1.79 1.76 2otbB1 LYS 210 HG2 -0.01 0.14 -0.02 -0.04 1.46 1.53 2otbB1 LYS 210 HG3 -0.01 -0.11 -0.26 -0.04 1.46 1.03 2otbB1 LYS 210 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.55 2otbB1 LYS 210 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2otbB1 VAL 211 H -0.06 0.69 0.35 -0.55 8.24 8.67 2otbB1 VAL 211 HA -0.11 0.23 1.03 -0.75 4.13 4.52 2otbB1 VAL 211 HB -0.21 0.01 -0.03 -0.04 2.12 1.85 2otbB1 VAL 211 HG13 -0.15 -0.00 -0.20 -0.04 0.97 0.57 2otbB1 VAL 211 HG23 -0.59 -0.01 -0.25 -0.04 0.95 0.05 2otbB1 THR 212 H -0.02 0.52 0.35 -0.55 8.28 8.58 2otbB1 THR 212 HA 0.01 0.35 1.22 -0.75 4.39 5.22 2otbB1 THR 212 HB 0.00 -0.11 0.17 -0.04 4.32 4.34 2otbB1 THR 212 HG23 0.03 0.01 -0.15 -0.04 1.22 1.07 2otbB1 VAL 213 H 0.07 0.70 0.39 -0.55 8.24 8.85 2otbB1 VAL 213 HA 0.16 0.20 1.16 -0.75 4.13 4.90 2otbB1 VAL 213 HB 0.17 0.01 0.11 -0.04 2.12 2.37 2otbB1 VAL 213 HG13 0.22 0.01 -0.23 -0.04 0.97 0.94 2otbB1 VAL 213 HG23 0.30 -0.02 -0.17 -0.04 0.95 1.02 2otbB1 TYR 214 H 0.22 0.68 0.45 -0.55 8.29 9.10 2otbB1 TYR 214 HA 0.03 0.32 1.16 -0.75 4.56 5.33 2otbB1 TYR 214 HB2 0.03 -0.04 -0.05 -0.04 3.06 2.97 2otbB1 TYR 214 HB3 0.05 -0.03 0.11 -0.04 2.98 3.07 2otbB1 TYR 214 HD2 0.03 -0.03 -0.13 -0.04 7.15 6.98 2otbB1 TYR 214 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.70 2otbB1 GLU 215 H -0.58 0.62 0.38 -0.55 8.60 8.48 2otbB1 GLU 215 HA -0.18 0.29 1.06 -0.75 4.29 4.70 2otbB1 GLU 215 HB2 -0.03 -0.04 -0.22 -0.04 2.09 1.75 2otbB1 GLU 215 HB3 -0.12 0.03 -0.08 -0.04 1.99 1.78 2otbB1 GLU 215 HG2 -0.04 0.06 -0.18 -0.04 2.34 2.13 2otbB1 GLU 215 HG3 0.01 -0.10 -0.18 -0.04 2.34 2.03 2otbB1 SER 216 H -0.13 0.46 0.33 -0.55 8.46 8.56 2otbB1 SER 216 HA -0.16 0.00 1.09 -0.75 4.49 4.67 2otbB1 SER 216 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 2otbB1 SER 216 HB3 0.02 0.00 0.16 -0.04 3.93 4.07 2otbB1 ALA 217 H -0.06 0.85 0.36 -0.55 8.40 9.00 2otbB1 ALA 217 HA -0.22 0.35 1.02 -0.75 4.34 4.73 2otbB1 ALA 217 HB3 -0.20 0.03 -0.05 -0.04 1.41 1.14 2otbB1 VAL 218 H -0.19 0.55 0.31 -0.55 8.24 8.35 2otbB1 VAL 218 HA -0.11 0.18 1.15 -0.75 4.13 4.59 2otbB1 VAL 218 HB -0.07 -0.07 0.14 -0.04 2.12 2.08 2otbB1 VAL 218 HG13 -0.04 0.03 -0.07 -0.04 0.97 0.84 2otbB1 VAL 218 HG23 -0.03 -0.00 -0.18 -0.04 0.95 0.70 2otbB1 ALA 219 H -0.27 0.83 0.36 -0.55 8.40 8.77 2otbB1 ALA 219 HA -0.20 0.26 0.98 -0.75 4.34 4.62 2otbB1 ALA 219 HB3 -0.79 -0.03 0.08 -0.04 1.41 0.63 2otbB1 ARG 220 H -0.03 0.72 0.49 -0.55 8.46 9.09 2otbB1 ARG 220 HA 0.07 0.07 0.66 -0.75 4.34 4.39 2otbB1 ARG 220 HB2 0.07 -0.08 0.11 -0.04 1.90 1.96 2otbB1 ARG 220 HB3 0.01 0.12 -0.10 -0.04 1.80 1.80 2otbB1 ARG 220 HG2 0.06 0.06 0.01 -0.04 1.67 1.76 2otbB1 ARG 220 HG3 0.15 -0.04 -0.10 -0.04 1.67 1.63 2otbB1 ARG 220 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2otbB1 ARG 220 HD3 -0.02 0.03 -0.06 -0.04 3.22 3.14 2otbB1 TYR 221 H 0.26 0.16 0.10 -0.55 8.29 8.26 2otbB1 TYR 221 HA 0.14 0.22 0.75 -0.75 4.56 4.91 2otbB1 TYR 221 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 2otbB1 TYR 221 HB3 -0.00 0.03 0.11 -0.04 2.98 3.08 2otbB1 TYR 221 HD2 -0.07 -0.01 -0.02 -0.04 7.15 7.02 2otbB1 TYR 221 HE2 -0.09 0.00 -0.06 -0.04 6.85 6.66