============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 3 1.000 4.550 26.726 14.023 -99.200 -91.000 HIS 10 0.900 21.355 41.795 10.498 -99.200 -91.000 HIS 18 0.900 5.024 41.826 19.557 -99.200 -91.000 TYR 22 0.840 4.696 38.701 21.734 -99.200 -91.000 TYR 23 0.840 8.092 37.316 18.006 -99.200 -91.000 TYR 27 0.840 7.896 30.637 18.572 -99.200 -91.000 HIS 36 0.900 14.618 26.930 13.267 -99.200 -91.000 PHE 58 1.000 9.434 24.872 24.597 -99.200 -91.000 TRP 73 1.040 25.937 29.944 22.368 -99.200 -91.000 TRP6 73 1.020 24.465 31.757 22.772 -99.200 -91.000 TRP 76 1.040 21.566 30.198 29.950 -99.200 -91.000 TRP6 76 1.020 23.608 30.911 29.000 -99.200 -91.000 TRP 85 1.040 34.036 25.366 14.048 -99.200 -91.000 TRP6 85 1.020 33.974 23.320 15.223 -99.200 -91.000 PHE 87 1.000 30.133 22.528 5.213 -99.200 -91.000 HIS 92 0.900 37.882 21.808 0.163 -99.200 -91.000 PHE 93 1.000 31.035 17.306 6.761 -99.200 -91.000 TRP 124 1.040 17.746 19.686 -3.684 -99.200 -91.000 TRP6 124 1.020 16.818 17.685 -4.528 -99.200 -91.000 TRP 131 1.040 21.398 31.412 0.924 -99.200 -91.000 TRP6 131 1.020 20.332 29.303 0.869 -99.200 -91.000 PHE 144 1.000 19.909 13.815 5.035 -99.200 -91.000 TYR 150 0.840 30.041 10.902 13.806 -99.200 -91.000 PHE 154 1.000 21.223 15.158 9.541 -99.200 -91.000 HIS 157 0.900 18.239 28.411 5.428 -99.200 -91.000 PHE 170 1.000 9.192 8.528 2.991 -99.200 -91.000 TRP 172 1.040 18.073 10.922 -0.508 -99.200 -91.000 TRP6 172 1.020 18.376 13.242 -0.836 -99.200 -91.000 TYR 176 0.840 18.735 6.599 8.580 -99.200 -91.000 TYR 183 0.840 11.579 22.523 3.246 -99.200 -91.000 HIS 201 0.900 5.149 8.103 2.808 -99.200 -91.000 PHE 208 1.000 4.141 27.179 7.939 -99.200 -91.000 PHE 215 1.000 8.315 35.826 13.914 -99.200 -91.000 PHE 222 1.000 2.093 30.950 17.256 -99.200 -91.000 TRP 228 1.040 0.125 20.003 11.338 -99.200 -91.000 TRP6 228 1.020 -0.973 18.799 9.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2agkA1 THR 2 HA 0.17 -0.02 0.02 -0.75 4.39 3.81 2agkA1 THR 2 HB 0.39 -0.10 0.04 -0.04 4.32 4.62 2agkA1 THR 2 HG23 0.11 -0.03 -0.17 -0.04 1.22 1.09 2agkA1 LYS 3 H 0.19 0.10 0.10 -0.55 8.42 8.26 2agkA1 LYS 3 HA 0.53 0.15 0.80 -0.75 4.32 5.06 2agkA1 LYS 3 HB2 0.13 -0.04 -0.02 -0.04 1.87 1.90 2agkA1 LYS 3 HB3 0.17 0.08 0.06 -0.04 1.79 2.05 2agkA1 LYS 3 HG2 0.17 0.09 0.02 -0.04 1.46 1.70 2agkA1 LYS 3 HG3 0.12 0.05 -0.25 -0.04 1.46 1.34 2agkA1 LYS 3 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.65 2agkA1 LYS 3 HD3 0.09 -0.06 0.07 -0.04 1.68 1.74 2agkA1 LYS 3 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2agkA1 LYS 3 HE3 0.04 0.00 -0.07 -0.04 2.99 2.91 2agkA1 PHE 4 H 0.51 0.15 0.13 -0.55 8.34 8.57 2agkA1 PHE 4 HA 0.19 0.22 0.75 -0.75 4.62 5.03 2agkA1 PHE 4 HB2 0.11 -0.09 0.10 -0.04 3.15 3.23 2agkA1 PHE 4 HB3 0.15 0.10 0.14 -0.04 3.06 3.42 2agkA1 PHE 4 HD2 0.20 0.08 -0.15 -0.04 7.28 7.37 2agkA1 PHE 4 HE2 0.13 0.04 -0.09 -0.04 7.38 7.42 2agkA1 PHE 4 HZ 0.41 -0.04 -0.08 -0.04 7.32 7.57 2agkA1 ILE 5 H 0.12 0.62 0.25 -0.55 8.25 8.70 2agkA1 ILE 5 HA -0.40 0.25 0.68 -0.75 4.18 3.96 2agkA1 ILE 5 HB 0.02 -0.17 -0.16 -0.04 1.89 1.53 2agkA1 ILE 5 HG12 0.04 0.02 -0.32 -0.04 1.49 1.19 2agkA1 ILE 5 HG13 0.05 -0.09 -0.22 -0.04 1.21 0.91 2agkA1 ILE 5 HG23 -0.08 0.05 -0.22 -0.04 0.93 0.64 2agkA1 ILE 5 HD13 -0.03 0.07 -0.19 -0.04 0.88 0.69 2agkA1 GLY 6 H -0.69 0.23 -0.01 -0.55 8.43 7.42 2agkA1 GLY 6 HA2 -0.12 0.15 0.78 -0.51 4.01 4.31 2agkA1 GLY 6 HA3 -0.87 0.04 0.29 -0.51 4.01 2.97 2agkA1 CYS 7 H 0.12 0.27 0.25 -0.55 8.50 8.59 2agkA1 CYS 7 HA -0.29 0.24 0.78 -0.75 4.58 4.56 2agkA1 CYS 7 HB2 -0.20 0.00 0.04 -0.04 2.97 2.77 2agkA1 CYS 7 HB3 -0.68 0.04 -0.20 -0.04 2.97 2.08 2agkA1 ILE 8 H -0.01 0.63 0.30 -0.55 8.25 8.63 2agkA1 ILE 8 HA -0.07 0.15 0.63 -0.75 4.18 4.13 2agkA1 ILE 8 HB 0.08 -0.06 0.12 -0.04 1.89 1.99 2agkA1 ILE 8 HG12 0.20 0.07 -0.05 -0.04 1.49 1.67 2agkA1 ILE 8 HG13 0.34 -0.05 -0.60 -0.04 1.21 0.86 2agkA1 ILE 8 HG23 0.06 0.00 -0.10 -0.04 0.93 0.86 2agkA1 ILE 8 HD13 0.17 0.01 -0.15 -0.04 0.88 0.86 2agkA1 ASP 9 H -0.20 0.23 0.14 -0.55 8.40 8.02 2agkA1 ASP 9 HA -0.03 0.21 1.02 -0.75 4.63 5.08 2agkA1 ASP 9 HB2 -0.13 0.03 0.17 -0.04 2.71 2.73 2agkA1 ASP 9 HB3 -0.04 0.03 0.01 -0.04 2.70 2.67 2agkA1 LEU 10 H 0.01 0.71 0.42 -0.55 8.37 8.96 2agkA1 LEU 10 HA 0.04 0.34 0.96 -0.75 4.35 4.95 2agkA1 LEU 10 HB2 0.02 -0.05 0.08 -0.04 1.64 1.64 2agkA1 LEU 10 HB3 0.03 -0.08 -0.13 -0.04 1.64 1.42 2agkA1 LEU 10 HG 0.02 0.01 -0.43 -0.04 1.64 1.21 2agkA1 LEU 10 HD13 0.03 -0.00 -0.29 -0.04 0.93 0.63 2agkA1 LEU 10 HD23 0.06 0.02 -0.34 -0.04 0.89 0.59 2agkA1 HIS 11 H 0.10 0.81 0.28 -0.55 8.41 9.05 2agkA1 HIS 11 HA 0.01 0.28 0.80 -0.75 4.63 4.97 2agkA1 HIS 11 HB2 0.01 -0.01 -0.07 -0.04 3.26 3.14 2agkA1 HIS 11 HB3 0.01 0.02 0.03 -0.04 3.20 3.22 2agkA1 HIS 11 HD2 0.02 0.01 -0.15 -0.04 6.97 6.80 2agkA1 HIS 11 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.68 2agkA1 ASN 12 H -0.45 0.30 0.11 -0.55 8.53 7.94 2agkA1 ASN 12 HA -0.16 0.09 0.33 -0.75 4.76 4.26 2agkA1 ASN 12 HB2 -0.27 -0.03 -0.04 -0.04 2.88 2.49 2agkA1 ASN 12 HB3 -0.02 0.12 0.05 -0.04 2.79 2.89 2agkA1 ASN 12 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.02 2agkA1 ASN 12 HD22 0.01 0.02 0.05 -0.04 7.74 7.78 2agkA1 GLY 13 H -0.03 -0.01 -0.43 -0.55 8.43 7.41 2agkA1 GLY 13 HA2 0.01 -0.15 0.33 -0.51 4.01 3.69 2agkA1 GLY 13 HA3 0.00 0.11 0.45 -0.51 4.01 4.07 2agkA1 GLU 14 H 0.03 0.36 -0.25 -0.55 8.60 8.20 2agkA1 GLU 14 HA 0.06 0.08 0.87 -0.75 4.29 4.54 2agkA1 GLU 14 HB2 0.06 0.07 -0.03 -0.04 2.09 2.15 2agkA1 GLU 14 HB3 0.06 0.02 0.05 -0.04 1.99 2.08 2agkA1 GLU 14 HG2 0.03 -0.02 -0.13 -0.04 2.34 2.19 2agkA1 GLU 14 HG3 0.03 0.17 -0.30 -0.04 2.34 2.19 2agkA1 VAL 15 H 0.10 0.13 0.17 -0.55 8.24 8.09 2agkA1 VAL 15 HA 0.05 0.18 0.71 -0.75 4.13 4.32 2agkA1 VAL 15 HB 0.20 0.06 0.11 -0.04 2.12 2.45 2agkA1 VAL 15 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 2agkA1 VAL 15 HG23 0.23 -0.03 -0.05 -0.04 0.95 1.06 2agkA1 LYS 16 H -0.02 0.64 0.33 -0.55 8.42 8.82 2agkA1 LYS 16 HA 0.02 0.04 0.71 -0.75 4.32 4.33 2agkA1 LYS 16 HB2 -0.10 -0.07 0.17 -0.04 1.87 1.84 2agkA1 LYS 16 HB3 -0.05 0.02 -0.00 -0.04 1.79 1.71 2agkA1 LYS 16 HG2 0.04 0.01 -0.13 -0.04 1.46 1.35 2agkA1 LYS 16 HG3 -0.01 -0.08 -0.15 -0.04 1.46 1.19 2agkA1 LYS 16 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.68 2agkA1 LYS 16 HD3 -0.05 -0.03 -0.06 -0.04 1.68 1.49 2agkA1 LYS 16 HE2 -0.04 0.04 -0.04 -0.04 2.99 2.91 2agkA1 LYS 16 HE3 -0.08 0.01 -0.03 -0.04 2.99 2.85 2agkA1 GLN 17 H 0.04 0.10 0.10 -0.55 8.47 8.17 2agkA1 GLN 17 HA 0.14 0.20 0.73 -0.75 4.36 4.67 2agkA1 GLN 17 HB2 0.14 0.02 -0.09 -0.04 2.15 2.18 2agkA1 GLN 17 HB3 0.12 0.03 0.72 -0.04 2.02 2.85 2agkA1 GLN 17 HG2 0.24 0.07 -1.24 -0.04 2.40 1.43 2agkA1 GLN 17 HG3 0.47 -0.03 -0.14 -0.04 2.39 2.65 2agkA1 GLN 17 HE21 0.32 -0.13 0.05 -0.04 6.97 7.17 2agkA1 GLN 17 HE22 0.23 0.01 -0.23 -0.04 7.69 7.66 2agkA1 GLN 38 HA -0.03 -0.08 0.29 -0.75 4.36 3.79 2agkA1 GLN 38 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.03 2agkA1 GLN 38 HB3 -0.06 -0.03 -0.05 -0.04 2.02 1.84 2agkA1 GLN 38 HG2 -0.02 0.01 0.08 -0.04 2.40 2.42 2agkA1 GLN 38 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.35 2agkA1 GLN 38 HE21 0.04 0.02 0.07 -0.04 6.97 7.06 2agkA1 GLN 38 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 2agkA1 HIS 39 H 0.12 0.19 0.13 -0.55 8.41 8.30 2agkA1 HIS 39 HA -0.17 0.18 0.76 -0.75 4.63 4.66 2agkA1 HIS 39 HB2 -0.27 -0.04 -0.01 -0.04 3.26 2.90 2agkA1 HIS 39 HB3 -0.55 -0.04 0.08 -0.04 3.20 2.65 2agkA1 HIS 39 HD2 -0.14 0.05 -0.13 -0.04 6.97 6.71 2agkA1 HIS 39 HE1 -0.48 -0.05 -0.00 -0.04 7.75 7.18 2agkA1 PRO 40 HA 0.12 0.13 0.69 -0.51 4.44 4.87 2agkA1 PRO 40 HB2 0.07 -0.10 0.07 -0.04 2.28 2.28 2agkA1 PRO 40 HB3 0.05 0.11 0.14 -0.04 2.02 2.28 2agkA1 PRO 40 HG2 0.07 -0.10 0.05 -0.04 2.03 2.02 2agkA1 PRO 40 HG3 0.03 0.13 0.08 -0.04 2.03 2.23 2agkA1 PRO 40 HD2 0.02 0.13 0.25 -0.04 3.68 4.04 2agkA1 PRO 40 HD3 -0.00 0.21 0.15 -0.04 3.65 3.97 2agkA1 SER 41 H 0.13 0.19 0.17 -0.55 8.46 8.39 2agkA1 SER 41 HA 0.31 0.10 0.31 -0.75 4.49 4.45 2agkA1 SER 41 HB2 0.13 0.03 0.02 -0.04 3.95 4.08 2agkA1 SER 41 HB3 0.12 -0.02 0.06 -0.04 3.93 4.05 2agkA1 SER 42 H 0.08 0.07 -0.28 -0.55 8.46 7.79 2agkA1 SER 42 HA 0.05 0.12 0.35 -0.75 4.49 4.26 2agkA1 SER 42 HB2 0.02 0.08 -0.01 -0.04 3.95 4.00 2agkA1 SER 42 HB3 0.03 0.11 -0.05 -0.04 3.93 3.98 2agkA1 TYR 43 H 0.11 0.29 -0.37 -0.55 8.29 7.78 2agkA1 TYR 43 HA -0.17 0.08 0.45 -0.75 4.56 4.16 2agkA1 TYR 43 HB2 -0.16 -0.02 0.11 -0.04 3.06 2.94 2agkA1 TYR 43 HB3 -0.37 0.18 0.08 -0.04 2.98 2.84 2agkA1 TYR 43 HD2 -1.02 -0.00 -0.08 -0.04 7.15 6.00 2agkA1 TYR 43 HE2 -0.62 0.01 -0.03 -0.04 6.85 6.16 2agkA1 TYR 44 H -0.00 0.28 -0.17 -0.55 8.29 7.84 2agkA1 TYR 44 HA -0.59 0.03 0.43 -0.75 4.56 3.67 2agkA1 TYR 44 HB2 -0.06 0.09 0.09 -0.04 3.06 3.14 2agkA1 TYR 44 HB3 -0.45 0.00 -0.02 -0.04 2.98 2.47 2agkA1 TYR 44 HD2 -0.22 -0.03 -0.06 -0.04 7.15 6.80 2agkA1 TYR 44 HE2 -0.26 0.04 -0.11 -0.04 6.85 6.48 2agkA1 ALA 45 H 0.02 0.44 -0.10 -0.55 8.40 8.21 2agkA1 ALA 45 HA 0.11 0.02 0.38 -0.75 4.34 4.09 2agkA1 ALA 45 HB3 0.08 0.01 0.07 -0.04 1.41 1.54 2agkA1 LYS 46 H -0.12 0.53 -0.26 -0.55 8.42 8.02 2agkA1 LYS 46 HA -0.06 0.10 0.44 -0.75 4.32 4.04 2agkA1 LYS 46 HB2 -0.08 0.04 0.10 -0.04 1.87 1.89 2agkA1 LYS 46 HB3 -0.22 0.08 0.16 -0.04 1.79 1.78 2agkA1 LYS 46 HG2 -0.14 -0.04 -0.21 -0.04 1.46 1.04 2agkA1 LYS 46 HG3 -0.08 0.02 0.04 -0.04 1.46 1.40 2agkA1 LYS 46 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.60 2agkA1 LYS 46 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 2agkA1 LYS 46 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.92 2agkA1 LYS 46 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2agkA1 LEU 47 H -0.40 0.52 -0.10 -0.55 8.37 7.85 2agkA1 LEU 47 HA -0.17 0.01 0.42 -0.75 4.35 3.85 2agkA1 LEU 47 HB2 -0.76 0.07 0.12 -0.04 1.64 1.03 2agkA1 LEU 47 HB3 -0.57 0.07 0.16 -0.04 1.64 1.26 2agkA1 LEU 47 HG -0.10 -0.01 -0.18 -0.04 1.64 1.30 2agkA1 LEU 47 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2agkA1 LEU 47 HD23 -0.73 -0.02 -0.03 -0.04 0.89 0.07 2agkA1 TYR 48 H -0.12 0.66 -0.13 -0.55 8.29 8.15 2agkA1 TYR 48 HA 0.28 -0.04 0.36 -0.75 4.56 4.41 2agkA1 TYR 48 HB2 0.22 0.12 0.05 -0.04 3.06 3.40 2agkA1 TYR 48 HB3 0.26 0.08 -0.00 -0.04 2.98 3.28 2agkA1 TYR 48 HD2 0.23 -0.00 -0.15 -0.04 7.15 7.18 2agkA1 TYR 48 HE2 0.11 -0.05 -0.20 -0.04 6.85 6.67 2agkA1 LYS 49 H 0.13 0.46 -0.28 -0.55 8.42 8.18 2agkA1 LYS 49 HA -0.44 0.05 0.47 -0.75 4.32 3.64 2agkA1 LYS 49 HB2 -0.17 0.04 0.09 -0.04 1.87 1.79 2agkA1 LYS 49 HB3 -0.09 0.07 0.17 -0.04 1.79 1.90 2agkA1 LYS 49 HG2 -0.19 0.01 -0.01 -0.04 1.46 1.23 2agkA1 LYS 49 HG3 -0.23 -0.02 -0.21 -0.04 1.46 0.95 2agkA1 LYS 49 HD2 -1.23 -0.04 0.05 -0.04 1.69 0.44 2agkA1 LYS 49 HD3 -0.81 0.02 -0.02 -0.04 1.68 0.83 2agkA1 LYS 49 HE2 -0.21 0.01 -0.02 -0.04 2.99 2.73 2agkA1 LYS 49 HE3 -0.28 -0.04 -0.02 -0.04 2.99 2.61 2agkA1 ASP 50 H -0.01 0.67 -0.05 -0.55 8.40 8.46 2agkA1 ASP 50 HA -0.03 0.02 0.38 -0.75 4.63 4.25 2agkA1 ASP 50 HB2 -0.01 0.05 0.16 -0.04 2.71 2.88 2agkA1 ASP 50 HB3 -0.00 -0.08 0.01 -0.04 2.70 2.59 2agkA1 ARG 51 H 0.15 0.51 -0.23 -0.55 8.46 8.33 2agkA1 ARG 51 HA 0.08 0.10 0.62 -0.75 4.34 4.38 2agkA1 ARG 51 HB2 0.32 0.01 0.01 -0.04 1.90 2.20 2agkA1 ARG 51 HB3 0.09 -0.07 0.10 -0.04 1.80 1.88 2agkA1 ARG 51 HG2 0.25 0.17 0.02 -0.04 1.67 2.07 2agkA1 ARG 51 HG3 0.40 -0.15 -0.04 -0.04 1.67 1.84 2agkA1 ARG 51 HD2 0.06 -0.06 -0.02 -0.04 3.22 3.15 2agkA1 ARG 51 HD3 0.07 0.11 -0.13 -0.04 3.22 3.24 2agkA1 ASP 52 H 0.09 0.34 -0.65 -0.55 8.40 7.64 2agkA1 ASP 52 HA 0.19 0.07 0.28 -0.75 4.63 4.41 2agkA1 ASP 52 HB2 0.05 0.02 -0.15 -0.04 2.71 2.59 2agkA1 ASP 52 HB3 0.08 0.05 0.08 -0.04 2.70 2.88 2agkA1 VAL 53 H 0.31 0.58 -0.07 -0.55 8.24 8.51 2agkA1 VAL 53 HA 0.06 0.15 0.77 -0.75 4.13 4.35 2agkA1 VAL 53 HB 0.04 -0.10 0.15 -0.04 2.12 2.17 2agkA1 VAL 53 HG13 -0.50 0.01 -0.09 -0.04 0.97 0.34 2agkA1 VAL 53 HG23 0.28 -0.01 -0.10 -0.04 0.95 1.08 2agkA1 GLN 54 H 0.02 0.25 0.10 -0.55 8.47 8.30 2agkA1 GLN 54 HA -0.40 0.09 0.43 -0.75 4.36 3.73 2agkA1 GLN 54 HB2 -0.02 0.01 0.04 -0.04 2.15 2.13 2agkA1 GLN 54 HB3 -0.08 -0.00 0.03 -0.04 2.02 1.93 2agkA1 GLN 54 HG2 0.17 -0.00 -0.03 -0.04 2.40 2.49 2agkA1 GLN 54 HG3 0.10 0.14 0.03 -0.04 2.39 2.62 2agkA1 GLN 54 HE21 0.04 -0.00 -0.00 -0.04 6.97 6.96 2agkA1 GLN 54 HE22 0.04 0.02 0.03 -0.04 7.69 7.73 2agkA1 GLY 55 H -0.39 0.26 0.18 -0.55 8.43 7.92 2agkA1 GLY 55 HA2 -0.14 0.03 0.24 -0.51 4.01 3.63 2agkA1 GLY 55 HA3 -0.10 0.05 0.20 -0.51 4.01 3.66 2agkA1 CYS 56 H -0.29 0.18 -0.15 -0.55 8.50 7.69 2agkA1 CYS 56 HA -0.25 0.16 0.41 -0.75 4.58 4.15 2agkA1 CYS 56 HB2 -0.10 0.00 -0.06 -0.04 2.97 2.77 2agkA1 CYS 56 HB3 -0.19 -0.06 -0.27 -0.04 2.97 2.40 2agkA1 HIS 57 H -0.43 0.47 0.25 -0.55 8.41 8.16 2agkA1 HIS 57 HA -0.04 0.21 0.97 -0.75 4.63 5.02 2agkA1 HIS 57 HB2 -0.06 -0.05 -0.24 -0.04 3.26 2.87 2agkA1 HIS 57 HB3 -0.06 0.09 -0.22 -0.04 3.20 2.97 2agkA1 HIS 57 HD2 -0.08 -0.08 -0.21 -0.04 6.97 6.55 2agkA1 HIS 57 HE1 -0.04 -0.02 -0.20 -0.04 7.75 7.46 2agkA1 VAL 58 H 0.04 0.84 0.24 -0.55 8.24 8.81 2agkA1 VAL 58 HA 0.04 0.17 0.93 -0.75 4.13 4.52 2agkA1 VAL 58 HB -0.01 0.05 0.25 -0.04 2.12 2.37 2agkA1 VAL 58 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 2agkA1 VAL 58 HG23 0.09 0.01 -0.10 -0.04 0.95 0.91 2agkA1 ILE 59 H 0.00 0.71 0.35 -0.55 8.25 8.76 2agkA1 ILE 59 HA -0.07 0.16 0.95 -0.75 4.18 4.46 2agkA1 ILE 59 HB -0.01 -0.05 0.08 -0.04 1.89 1.86 2agkA1 ILE 59 HG12 0.17 0.04 -0.45 -0.04 1.49 1.21 2agkA1 ILE 59 HG13 -0.01 -0.01 -0.19 -0.04 1.21 0.96 2agkA1 ILE 59 HG23 -0.07 -0.02 -0.29 -0.04 0.93 0.51 2agkA1 ILE 59 HD13 -0.11 0.03 -0.26 -0.04 0.88 0.50 2agkA1 LYS 60 H -0.10 0.72 0.31 -0.55 8.42 8.80 2agkA1 LYS 60 HA -0.01 0.07 0.77 -0.75 4.32 4.38 2agkA1 LYS 60 HB2 -0.08 0.01 0.27 -0.04 1.87 2.03 2agkA1 LYS 60 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 2agkA1 LYS 60 HG2 -0.04 -0.03 -0.11 -0.04 1.46 1.24 2agkA1 LYS 60 HG3 -0.18 0.12 -0.00 -0.04 1.46 1.36 2agkA1 LYS 60 HD2 0.04 -0.19 -0.20 -0.04 1.69 1.30 2agkA1 LYS 60 HD3 -0.07 -0.02 -0.16 -0.04 1.68 1.39 2agkA1 LYS 60 HE2 -0.83 -0.02 -0.10 -0.04 2.99 2.00 2agkA1 LYS 60 HE3 -0.28 0.19 -0.02 -0.04 2.99 2.84 2agkA1 LEU 61 H 0.04 0.84 0.36 -0.55 8.37 9.07 2agkA1 LEU 61 HA 0.04 -0.01 0.89 -0.75 4.35 4.52 2agkA1 LEU 61 HB2 0.18 0.09 0.25 -0.04 1.64 2.12 2agkA1 LEU 61 HB3 0.12 -0.05 0.08 -0.04 1.64 1.74 2agkA1 LEU 61 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 2agkA1 LEU 61 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 2agkA1 LEU 61 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2agkA1 GLY 62 H 0.04 0.07 0.10 -0.55 8.43 8.10 2agkA1 GLY 62 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 2agkA1 GLY 62 HA3 0.04 0.15 0.56 -0.51 4.01 4.24 2agkA1 PRO 63 HA 0.02 0.06 0.48 -0.51 4.44 4.49 2agkA1 PRO 63 HB2 0.00 0.03 0.07 -0.04 2.28 2.35 2agkA1 PRO 63 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2agkA1 PRO 63 HG2 -0.03 0.07 0.00 -0.04 2.03 2.03 2agkA1 PRO 63 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2agkA1 PRO 63 HD2 -0.03 0.15 0.23 -0.04 3.68 3.99 2agkA1 PRO 63 HD3 0.01 0.10 0.20 -0.04 3.65 3.92 2agkA1 ASN 64 H 0.02 0.13 0.16 -0.55 8.53 8.30 2agkA1 ASN 64 HA 0.01 0.01 0.33 -0.75 4.76 4.36 2agkA1 ASN 64 HB2 -0.04 0.14 0.02 -0.04 2.88 2.96 2agkA1 ASN 64 HB3 -0.01 0.04 0.13 -0.04 2.79 2.90 2agkA1 ASN 64 HD21 0.00 0.06 -0.00 -0.04 7.03 7.04 2agkA1 ASN 64 HD22 0.00 -0.03 0.06 -0.04 7.74 7.74 2agkA1 ASN 65 H 0.04 0.11 -0.18 -0.55 8.53 7.96 2agkA1 ASN 65 HA 0.02 0.18 0.83 -0.75 4.76 5.04 2agkA1 ASN 65 HB2 0.03 0.11 -0.12 -0.04 2.88 2.85 2agkA1 ASN 65 HB3 0.02 -0.02 -0.01 -0.04 2.79 2.75 2agkA1 ASN 65 HD21 -0.03 0.25 -0.26 -0.04 7.03 6.95 2agkA1 ASN 65 HD22 -0.00 0.22 -0.41 -0.04 7.74 7.51 2agkA1 ASP 66 H 0.09 0.08 -0.05 -0.55 8.40 7.98 2agkA1 ASP 66 HA 0.37 0.14 0.23 -0.75 4.63 4.62 2agkA1 ASP 66 HB2 0.10 -0.02 0.08 -0.04 2.71 2.83 2agkA1 ASP 66 HB3 0.14 0.10 -0.02 -0.04 2.70 2.88 2agkA1 ASP 67 H 0.05 0.10 -0.15 -0.55 8.40 7.85 2agkA1 ASP 67 HA -0.02 0.13 0.46 -0.75 4.63 4.45 2agkA1 ASP 67 HB2 0.01 0.00 0.03 -0.04 2.71 2.71 2agkA1 ASP 67 HB3 -0.01 0.07 -0.05 -0.04 2.70 2.67 2agkA1 ALA 68 H 0.04 0.09 -0.30 -0.55 8.40 7.69 2agkA1 ALA 68 HA 0.04 0.06 0.42 -0.75 4.34 4.10 2agkA1 ALA 68 HB3 0.05 0.05 -0.02 -0.04 1.41 1.45 2agkA1 ALA 69 H 0.10 0.47 -0.24 -0.55 8.40 8.19 2agkA1 ALA 69 HA 0.06 0.04 0.42 -0.75 4.34 4.11 2agkA1 ALA 69 HB3 0.08 0.02 0.01 -0.04 1.41 1.47 2agkA1 ARG 70 H 0.15 0.63 -0.04 -0.55 8.46 8.65 2agkA1 ARG 70 HA 0.01 0.04 0.42 -0.75 4.34 4.06 2agkA1 ARG 70 HB2 -0.15 0.03 0.15 -0.04 1.90 1.89 2agkA1 ARG 70 HB3 -0.45 0.01 -0.03 -0.04 1.80 1.29 2agkA1 ARG 70 HG2 -0.60 0.02 0.00 -0.04 1.67 1.05 2agkA1 ARG 70 HG3 -0.06 0.03 0.04 -0.04 1.67 1.64 2agkA1 ARG 70 HD2 -0.87 0.03 -0.04 -0.04 3.22 2.30 2agkA1 ARG 70 HD3 -0.75 -0.00 -0.05 -0.04 3.22 2.38 2agkA1 GLU 71 H -0.01 0.58 -0.26 -0.55 8.60 8.36 2agkA1 GLU 71 HA -0.04 0.05 0.40 -0.75 4.29 3.94 2agkA1 GLU 71 HB2 -0.01 0.04 0.09 -0.04 2.09 2.17 2agkA1 GLU 71 HB3 0.03 0.11 0.14 -0.04 1.99 2.22 2agkA1 GLU 71 HG2 0.03 -0.03 -0.31 -0.04 2.34 1.99 2agkA1 GLU 71 HG3 0.01 0.06 0.00 -0.04 2.34 2.36 2agkA1 ALA 72 H 0.06 0.41 -0.29 -0.55 8.40 8.03 2agkA1 ALA 72 HA 0.07 -0.02 0.32 -0.75 4.34 3.96 2agkA1 ALA 72 HB3 0.10 0.00 -0.00 -0.04 1.41 1.47 2agkA1 LEU 73 H 0.10 0.55 -0.08 -0.55 8.37 8.39 2agkA1 LEU 73 HA 0.17 0.05 0.22 -0.75 4.35 4.04 2agkA1 LEU 73 HB2 0.20 -0.02 0.02 -0.04 1.64 1.80 2agkA1 LEU 73 HB3 0.33 0.10 -0.20 -0.04 1.64 1.84 2agkA1 LEU 73 HG 0.18 0.18 -0.06 -0.04 1.64 1.90 2agkA1 LEU 73 HD13 0.48 -0.03 -0.17 -0.04 0.93 1.16 2agkA1 LEU 73 HD23 0.14 0.01 -0.21 -0.04 0.89 0.79 2agkA1 GLN 74 H -0.01 0.58 -0.25 -0.55 8.47 8.25 2agkA1 GLN 74 HA 0.09 0.08 0.40 -0.75 4.36 4.18 2agkA1 GLN 74 HB2 -0.12 0.09 0.05 -0.04 2.15 2.13 2agkA1 GLN 74 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.88 2agkA1 GLN 74 HG2 -0.29 0.01 -0.03 -0.04 2.40 2.05 2agkA1 GLN 74 HG3 -0.48 -0.05 -0.03 -0.04 2.39 1.79 2agkA1 GLN 74 HE21 -0.97 -0.07 -0.05 -0.04 6.97 5.84 2agkA1 GLN 74 HE22 -2.82 0.02 -0.05 -0.04 7.69 4.80 2agkA1 GLU 75 H 0.04 0.29 -0.39 -0.55 8.60 7.99 2agkA1 GLU 75 HA 0.02 -0.01 0.52 -0.75 4.29 4.06 2agkA1 GLU 75 HB2 0.02 -0.06 0.14 -0.04 2.09 2.15 2agkA1 GLU 75 HB3 0.05 0.14 0.14 -0.04 1.99 2.28 2agkA1 GLU 75 HG2 -0.00 0.06 0.07 -0.04 2.34 2.42 2agkA1 GLU 75 HG3 0.01 0.03 -0.31 -0.04 2.34 2.03 2agkA1 SER 76 H 0.10 0.29 -0.46 -0.55 8.46 7.85 2agkA1 SER 76 HA 0.04 0.16 0.72 -0.75 4.49 4.65 2agkA1 SER 76 HB2 0.21 -0.07 0.08 -0.04 3.95 4.13 2agkA1 SER 76 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 2agkA1 PRO 77 HA 0.21 0.22 0.40 -0.51 4.44 4.76 2agkA1 PRO 77 HB2 0.12 -0.01 0.01 -0.04 2.28 2.36 2agkA1 PRO 77 HB3 0.20 -0.01 0.10 -0.04 2.02 2.27 2agkA1 PRO 77 HG2 0.09 -0.05 0.05 -0.04 2.03 2.07 2agkA1 PRO 77 HG3 0.12 0.11 0.06 -0.04 2.03 2.28 2agkA1 PRO 77 HD2 0.06 0.03 0.06 -0.04 3.68 3.79 2agkA1 PRO 77 HD3 0.07 0.26 -0.43 -0.04 3.65 3.51 2agkA1 GLN 78 H 0.21 0.64 0.25 -0.55 8.47 9.02 2agkA1 GLN 78 HA 0.14 -0.01 -0.07 -0.75 4.36 3.67 2agkA1 GLN 78 HB2 0.11 0.09 -0.19 -0.04 2.15 2.12 2agkA1 GLN 78 HB3 0.09 -0.04 0.16 -0.04 2.02 2.19 2agkA1 GLN 78 HG2 0.06 0.14 -0.22 -0.04 2.40 2.34 2agkA1 GLN 78 HG3 0.08 -0.01 -0.14 -0.04 2.39 2.28 2agkA1 GLN 78 HE21 0.03 -0.08 -0.02 -0.04 6.97 6.86 2agkA1 GLN 78 HE22 0.06 0.02 -0.09 -0.04 7.69 7.64 2agkA1 PHE 79 H 0.26 0.21 -0.07 -0.55 8.34 8.18 2agkA1 PHE 79 HA 0.06 0.16 0.91 -0.75 4.62 4.99 2agkA1 PHE 79 HB2 0.06 0.10 -0.20 -0.04 3.15 3.07 2agkA1 PHE 79 HB3 0.08 0.15 -0.03 -0.04 3.06 3.21 2agkA1 PHE 79 HD2 0.07 0.03 -0.07 -0.04 7.28 7.27 2agkA1 PHE 79 HE2 0.08 -0.04 -0.25 -0.04 7.38 7.13 2agkA1 PHE 79 HZ 0.05 -0.07 -0.44 -0.04 7.32 6.81 2agkA1 LEU 80 H 0.17 0.15 0.22 -0.55 8.37 8.36 2agkA1 LEU 80 HA -0.07 0.22 0.94 -0.75 4.35 4.68 2agkA1 LEU 80 HB2 0.14 -0.04 -0.03 -0.04 1.64 1.67 2agkA1 LEU 80 HB3 0.09 -0.00 -0.07 -0.04 1.64 1.62 2agkA1 LEU 80 HG 0.30 0.07 -0.14 -0.04 1.64 1.84 2agkA1 LEU 80 HD13 0.19 -0.03 -0.21 -0.04 0.93 0.84 2agkA1 LEU 80 HD23 0.22 0.01 -0.17 -0.04 0.89 0.91 2agkA1 GLN 81 H -0.01 0.74 0.25 -0.55 8.47 8.91 2agkA1 GLN 81 HA 0.02 0.12 0.85 -0.75 4.36 4.59 2agkA1 GLN 81 HB2 0.03 -0.10 -0.06 -0.04 2.15 1.97 2agkA1 GLN 81 HB3 -0.01 0.00 -0.12 -0.04 2.02 1.85 2agkA1 GLN 81 HG2 -0.02 -0.04 -0.18 -0.04 2.40 2.12 2agkA1 GLN 81 HG3 -0.03 0.11 -0.15 -0.04 2.39 2.27 2agkA1 GLN 81 HE21 -0.01 -0.02 -0.20 -0.04 6.97 6.71 2agkA1 GLN 81 HE22 -0.03 0.01 -0.19 -0.04 7.69 7.44 2agkA1 VAL 82 H -0.04 0.55 0.35 -0.55 8.24 8.54 2agkA1 VAL 82 HA -0.11 0.30 1.08 -0.75 4.13 4.65 2agkA1 VAL 82 HB -0.10 0.05 -0.14 -0.04 2.12 1.88 2agkA1 VAL 82 HG13 -0.30 -0.00 -0.01 -0.04 0.97 0.62 2agkA1 VAL 82 HG23 -0.66 -0.01 -0.04 -0.04 0.95 0.20 2agkA1 GLY 83 H -0.17 0.73 0.46 -0.55 8.43 8.90 2agkA1 GLY 83 HA2 -0.19 0.17 0.85 -0.51 4.01 4.33 2agkA1 GLY 83 HA3 -0.13 0.00 0.39 -0.51 4.01 3.76 2agkA1 GLY 84 H -0.10 0.11 0.16 -0.55 8.43 8.05 2agkA1 GLY 84 HA2 -0.05 -0.09 0.53 -0.51 4.01 3.88 2agkA1 GLY 84 HA3 -0.09 0.30 0.95 -0.51 4.01 4.66 2agkA1 GLY 85 H -0.01 0.04 0.23 -0.55 8.43 8.14 2agkA1 GLY 85 HA2 0.03 -0.01 0.33 -0.51 4.01 3.84 2agkA1 GLY 85 HA3 0.02 0.12 0.37 -0.51 4.01 4.01 2agkA1 ILE 86 H -0.04 -0.06 -0.10 -0.55 8.25 7.50 2agkA1 ILE 86 HA -0.02 0.15 0.66 -0.75 4.18 4.22 2agkA1 ILE 86 HB -0.04 -0.08 0.07 -0.04 1.89 1.80 2agkA1 ILE 86 HG12 -0.20 -0.17 -0.20 -0.04 1.49 0.88 2agkA1 ILE 86 HG13 -0.17 0.10 0.01 -0.04 1.21 1.11 2agkA1 ILE 86 HG23 -0.03 0.00 -0.23 -0.04 0.93 0.62 2agkA1 ILE 86 HD13 -0.40 0.03 -0.18 -0.04 0.88 0.29 2agkA1 ASN 87 H -0.18 0.19 0.19 -0.55 8.53 8.18 2agkA1 ASN 87 HA -0.97 0.19 0.53 -0.75 4.76 3.76 2agkA1 ASN 87 HB2 -2.07 -0.06 0.20 -0.04 2.88 0.91 2agkA1 ASN 87 HB3 -1.06 0.10 -0.08 -0.04 2.79 1.71 2agkA1 ASN 87 HD21 -0.12 0.07 -0.05 -0.04 7.03 6.88 2agkA1 ASN 87 HD22 -0.21 -0.00 -0.17 -0.04 7.74 7.32 2agkA1 ASP 88 H -1.74 0.21 0.15 -0.55 8.40 6.47 2agkA1 ASP 88 HA -0.27 0.15 0.42 -0.75 4.63 4.17 2agkA1 ASP 88 HB2 -0.06 0.11 0.08 -0.04 2.71 2.80 2agkA1 ASP 88 HB3 -0.09 0.03 0.08 -0.04 2.70 2.68 2agkA1 THR 89 H -0.34 -0.01 -0.28 -0.55 8.28 7.10 2agkA1 THR 89 HA -0.10 0.23 0.57 -0.75 4.39 4.35 2agkA1 THR 89 HB -0.07 0.07 0.09 -0.04 4.32 4.37 2agkA1 THR 89 HG23 -0.10 -0.00 -0.01 -0.04 1.22 1.07 2agkA1 ASN 90 H -0.13 0.10 -0.15 -0.55 8.53 7.81 2agkA1 ASN 90 HA -0.06 0.27 1.00 -0.75 4.76 5.22 2agkA1 ASN 90 HB2 0.05 0.02 0.12 -0.04 2.88 3.02 2agkA1 ASN 90 HB3 0.00 0.03 -0.08 -0.04 2.79 2.70 2agkA1 ASN 90 HD21 0.07 0.51 0.23 -0.04 7.03 7.80 2agkA1 ASN 90 HD22 0.11 -0.03 0.03 -0.04 7.74 7.81 2agkA1 CYS 91 H -0.06 0.26 -0.01 -0.55 8.50 8.14 2agkA1 CYS 91 HA 0.16 0.02 0.29 -0.75 4.58 4.30 2agkA1 CYS 91 HB2 0.01 0.09 -0.00 -0.04 2.97 3.03 2agkA1 CYS 91 HB3 -0.04 -0.01 0.05 -0.04 2.97 2.93 2agkA1 LEU 92 H -0.04 0.11 -0.21 -0.55 8.37 7.69 2agkA1 LEU 92 HA -0.04 0.19 0.33 -0.75 4.35 4.07 2agkA1 LEU 92 HB2 -0.07 -0.05 0.01 -0.04 1.64 1.49 2agkA1 LEU 92 HB3 -0.08 0.07 -0.02 -0.04 1.64 1.57 2agkA1 LEU 92 HG -0.04 -0.10 -0.02 -0.04 1.64 1.44 2agkA1 LEU 92 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 2agkA1 LEU 92 HD23 -0.03 0.07 -0.09 -0.04 0.89 0.80 2agkA1 GLU 93 H -0.10 0.05 -0.30 -0.55 8.60 7.70 2agkA1 GLU 93 HA -0.31 0.11 0.44 -0.75 4.29 3.78 2agkA1 GLU 93 HB2 -0.17 -0.01 0.09 -0.04 2.09 1.96 2agkA1 GLU 93 HB3 -0.28 0.04 0.11 -0.04 1.99 1.81 2agkA1 GLU 93 HG2 -0.17 -0.04 -0.01 -0.04 2.34 2.07 2agkA1 GLU 93 HG3 -0.22 0.01 -0.11 -0.04 2.34 1.97 2agkA1 TRP 94 H 0.05 0.44 -0.11 -0.55 7.97 7.80 2agkA1 TRP 94 HA 0.23 -0.01 0.40 -0.75 4.62 4.49 2agkA1 TRP 94 HB2 0.01 0.10 0.11 -0.04 3.23 3.41 2agkA1 TRP 94 HB3 0.08 -0.01 -0.02 -0.04 3.23 3.24 2agkA1 TRP 94 HD1 -0.01 -0.03 -0.15 -0.04 7.22 6.99 2agkA1 TRP 94 HE1 0.02 -0.03 -0.06 -0.04 10.20 10.09 2agkA1 TRP 94 HE3 0.33 0.04 0.00 -0.04 7.59 7.92 2agkA1 TRP 94 HZ2 0.04 -0.08 -0.04 -0.04 7.44 7.32 2agkA1 TRP 94 HZ3 0.07 -0.01 -0.14 -0.04 7.13 7.01 2agkA1 TRP 94 HH2 0.02 -0.06 0.03 -0.04 7.19 7.14 2agkA1 LEU 95 H 0.05 0.38 -0.32 -0.55 8.37 7.93 2agkA1 LEU 95 HA 0.06 0.11 0.37 -0.75 4.35 4.13 2agkA1 LEU 95 HB2 -0.04 0.04 0.10 -0.04 1.64 1.69 2agkA1 LEU 95 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 2agkA1 LEU 95 HG 0.06 -0.04 -0.01 -0.04 1.64 1.62 2agkA1 LEU 95 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 2agkA1 LEU 95 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 2agkA1 LYS 96 H -0.48 0.34 -0.54 -0.55 8.42 7.20 2agkA1 LYS 96 HA -0.41 0.05 0.56 -0.75 4.32 3.77 2agkA1 LYS 96 HB2 -2.17 0.14 0.15 -0.04 1.87 -0.04 2agkA1 LYS 96 HB3 -1.48 -0.07 0.02 -0.04 1.79 0.21 2agkA1 LYS 96 HG2 -0.42 -0.02 0.06 -0.04 1.46 1.03 2agkA1 LYS 96 HG3 -0.52 0.09 0.10 -0.04 1.46 1.09 2agkA1 LYS 96 HD2 -0.74 -0.01 0.07 -0.04 1.69 0.96 2agkA1 LYS 96 HD3 -0.46 -0.03 0.02 -0.04 1.68 1.17 2agkA1 LYS 96 HE2 -0.19 0.00 -0.00 -0.04 2.99 2.76 2agkA1 LYS 96 HE3 -0.24 -0.01 -0.02 -0.04 2.99 2.68 2agkA1 TRP 97 H -0.09 0.31 -0.12 -0.55 7.97 7.53 2agkA1 TRP 97 HA 0.08 0.23 0.93 -0.75 4.62 5.10 2agkA1 TRP 97 HB2 0.17 -0.03 -0.06 -0.04 3.23 3.27 2agkA1 TRP 97 HB3 0.10 -0.01 -0.13 -0.04 3.23 3.15 2agkA1 TRP 97 HD1 0.04 0.08 -0.13 -0.04 7.22 7.16 2agkA1 TRP 97 HE1 -0.00 -0.01 -0.07 -0.04 10.20 10.07 2agkA1 TRP 97 HE3 0.16 0.03 0.03 -0.04 7.59 7.78 2agkA1 TRP 97 HZ2 -0.07 -0.03 -0.03 -0.04 7.44 7.27 2agkA1 TRP 97 HZ3 -0.57 -0.12 -0.14 -0.04 7.13 6.26 2agkA1 TRP 97 HH2 -0.23 -0.08 -0.04 -0.04 7.19 6.79 2agkA1 ALA 98 H 0.25 0.40 0.17 -0.55 8.40 8.68 2agkA1 ALA 98 HA 0.19 0.18 0.82 -0.75 4.34 4.78 2agkA1 ALA 98 HB3 0.17 -0.04 -0.02 -0.04 1.41 1.48 2agkA1 SER 99 H 0.08 0.42 -0.01 -0.55 8.46 8.40 2agkA1 SER 99 HA 0.05 0.14 0.46 -0.75 4.49 4.39 2agkA1 SER 99 HB2 0.01 0.02 -0.14 -0.04 3.95 3.80 2agkA1 SER 99 HB3 0.04 0.15 -0.42 -0.04 3.93 3.66 2agkA1 LYS 100 H 0.03 0.11 -0.07 -0.55 8.42 7.93 2agkA1 LYS 100 HA 0.01 0.32 0.65 -0.75 4.32 4.55 2agkA1 LYS 100 HB2 -0.01 -0.16 -0.28 -0.04 1.87 1.38 2agkA1 LYS 100 HB3 -0.01 0.02 -0.42 -0.04 1.79 1.33 2agkA1 LYS 100 HG2 -0.00 0.29 -0.15 -0.04 1.46 1.56 2agkA1 LYS 100 HG3 -0.01 -0.12 -0.48 -0.04 1.46 0.82 2agkA1 LYS 100 HD2 -0.02 -0.12 -0.31 -0.04 1.69 1.20 2agkA1 LYS 100 HD3 -0.02 0.03 -0.43 -0.04 1.68 1.22 2agkA1 LYS 100 HE2 -0.00 0.28 -0.05 -0.04 2.99 3.18 2agkA1 LYS 100 HE3 -0.01 -0.08 -0.15 -0.04 2.99 2.71 2agkA1 VAL 101 H 0.01 0.66 0.26 -0.55 8.24 8.62 2agkA1 VAL 101 HA -0.05 0.21 1.03 -0.75 4.13 4.58 2agkA1 VAL 101 HB -0.04 -0.12 0.03 -0.04 2.12 1.95 2agkA1 VAL 101 HG13 0.09 0.02 -0.07 -0.04 0.97 0.97 2agkA1 VAL 101 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 2agkA1 ILE 102 H -0.09 0.62 0.32 -0.55 8.25 8.55 2agkA1 ILE 102 HA -0.04 0.26 0.87 -0.75 4.18 4.52 2agkA1 ILE 102 HB -0.10 -0.15 0.03 -0.04 1.89 1.63 2agkA1 ILE 102 HG12 -0.06 0.07 -0.32 -0.04 1.49 1.14 2agkA1 ILE 102 HG13 -0.06 0.02 -0.45 -0.04 1.21 0.68 2agkA1 ILE 102 HG23 -0.08 -0.01 -0.26 -0.04 0.93 0.53 2agkA1 ILE 102 HD13 -0.07 -0.00 -0.34 -0.04 0.88 0.42 2agkA1 VAL 103 H 0.00 0.65 0.33 -0.55 8.24 8.67 2agkA1 VAL 103 HA 0.05 -0.04 0.80 -0.75 4.13 4.18 2agkA1 VAL 103 HB 0.09 0.05 0.02 -0.04 2.12 2.24 2agkA1 VAL 103 HG13 0.08 0.08 0.07 -0.04 0.97 1.15 2agkA1 VAL 103 HG23 0.27 0.03 -0.04 -0.04 0.95 1.17 2agkA1 THR 104 H 0.10 -0.02 0.18 -0.55 8.28 7.99 2agkA1 THR 104 HA 0.07 0.43 0.98 -0.75 4.39 5.12 2agkA1 THR 104 HB -0.00 0.05 0.22 -0.04 4.32 4.55 2agkA1 THR 104 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.07 2agkA1 SER 105 H 0.09 0.08 0.25 -0.55 8.46 8.34 2agkA1 SER 105 HA 0.22 0.18 0.33 -0.75 4.49 4.47 2agkA1 SER 105 HB2 0.09 0.10 0.12 -0.04 3.95 4.22 2agkA1 SER 105 HB3 0.03 -0.05 0.19 -0.04 3.93 4.05 2agkA1 TRP 106 H 0.30 -0.02 -0.16 -0.55 7.97 7.55 2agkA1 TRP 106 HA 0.03 0.14 0.43 -0.75 4.62 4.47 2agkA1 TRP 106 HB2 0.01 -0.01 0.12 -0.04 3.23 3.31 2agkA1 TRP 106 HB3 -0.00 0.05 0.11 -0.04 3.23 3.35 2agkA1 TRP 106 HD1 0.01 0.02 0.06 -0.04 7.22 7.27 2agkA1 TRP 106 HE1 -0.01 0.04 0.05 -0.04 10.20 10.23 2agkA1 TRP 106 HE3 -0.04 0.06 -0.13 -0.04 7.59 7.45 2agkA1 TRP 106 HZ2 -0.04 0.07 0.05 -0.04 7.44 7.47 2agkA1 TRP 106 HZ3 -0.06 0.22 -0.04 -0.04 7.13 7.20 2agkA1 TRP 106 HH2 -0.05 0.09 0.06 -0.04 7.19 7.25 2agkA1 LEU 107 H 0.12 0.27 -0.35 -0.55 8.37 7.87 2agkA1 LEU 107 HA -0.54 0.07 0.53 -0.75 4.35 3.66 2agkA1 LEU 107 HB2 -0.16 0.13 -0.00 -0.04 1.64 1.57 2agkA1 LEU 107 HB3 -0.41 -0.09 0.10 -0.04 1.64 1.19 2agkA1 LEU 107 HG 0.08 -0.02 -0.06 -0.04 1.64 1.60 2agkA1 LEU 107 HD13 0.13 0.02 -0.03 -0.04 0.93 1.00 2agkA1 LEU 107 HD23 -0.12 -0.01 -0.16 -0.04 0.89 0.55 2agkA1 PHE 108 H 0.04 0.52 -0.47 -0.55 8.34 7.88 2agkA1 PHE 108 HA -0.08 0.24 0.83 -0.75 4.62 4.86 2agkA1 PHE 108 HB2 -0.02 0.04 -0.04 -0.04 3.15 3.10 2agkA1 PHE 108 HB3 -0.02 -0.04 -0.19 -0.04 3.06 2.77 2agkA1 PHE 108 HD2 0.05 -0.01 -0.35 -0.04 7.28 6.93 2agkA1 PHE 108 HE2 0.07 0.01 -0.07 -0.04 7.38 7.34 2agkA1 PHE 108 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 2agkA1 THR 109 H 0.05 0.47 0.20 -0.55 8.28 8.45 2agkA1 THR 109 HA -0.01 0.15 0.65 -0.75 4.39 4.43 2agkA1 THR 109 HB 0.04 -0.01 0.16 -0.04 4.32 4.47 2agkA1 THR 109 HG23 -0.02 0.08 0.07 -0.04 1.22 1.30 2agkA1 LYS 110 H 0.03 0.18 0.16 -0.55 8.42 8.23 2agkA1 LYS 110 HA 0.03 0.10 0.33 -0.75 4.32 4.02 2agkA1 LYS 110 HB2 0.03 0.00 0.14 -0.04 1.87 2.01 2agkA1 LYS 110 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 2agkA1 LYS 110 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2agkA1 LYS 110 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2agkA1 LYS 110 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 2agkA1 LYS 110 HD3 0.03 -0.01 0.03 -0.04 1.68 1.70 2agkA1 LYS 110 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 2agkA1 LYS 110 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 2agkA1 GLU 111 H 0.04 -0.04 -0.43 -0.55 8.60 7.62 2agkA1 GLU 111 HA -0.03 0.19 0.52 -0.75 4.29 4.23 2agkA1 GLU 111 HB2 0.11 -0.07 -0.06 -0.04 2.09 2.02 2agkA1 GLU 111 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 2agkA1 GLU 111 HG2 0.08 0.06 -0.00 -0.04 2.34 2.44 2agkA1 GLU 111 HG3 0.04 0.03 -0.07 -0.04 2.34 2.30 2agkA1 GLY 112 H -0.00 0.49 -0.36 -0.55 8.43 8.01 2agkA1 GLY 112 HA2 -0.03 0.04 0.11 -0.51 4.01 3.61 2agkA1 GLY 112 HA3 -0.14 0.26 0.49 -0.51 4.01 4.11 2agkA1 HIS 113 H 0.05 -0.02 -0.03 -0.55 8.41 7.87 2agkA1 HIS 113 HA 0.14 0.10 0.83 -0.75 4.63 4.95 2agkA1 HIS 113 HB2 0.01 -0.11 0.11 -0.04 3.26 3.23 2agkA1 HIS 113 HB3 0.01 0.12 0.02 -0.04 3.20 3.31 2agkA1 HIS 113 HD2 0.01 -0.10 -0.07 -0.04 6.97 6.76 2agkA1 HIS 113 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 2agkA1 PHE 114 H 0.33 0.11 0.17 -0.55 8.34 8.40 2agkA1 PHE 114 HA -0.62 0.21 0.50 -0.75 4.62 3.95 2agkA1 PHE 114 HB2 0.01 -0.01 0.06 -0.04 3.15 3.16 2agkA1 PHE 114 HB3 -0.05 -0.00 0.10 -0.04 3.06 3.06 2agkA1 PHE 114 HD2 -0.70 0.01 -0.07 -0.04 7.28 6.48 2agkA1 PHE 114 HE2 -0.22 0.01 -0.05 -0.04 7.38 7.08 2agkA1 PHE 114 HZ -0.14 0.04 -0.05 -0.04 7.32 7.13 2agkA1 GLN 115 H -1.02 0.81 0.31 -0.55 8.47 8.02 2agkA1 GLN 115 HA -0.46 0.15 0.94 -0.75 4.36 4.24 2agkA1 GLN 115 HB2 -0.63 0.06 0.18 -0.04 2.15 1.71 2agkA1 GLN 115 HB3 -0.45 -0.12 0.09 -0.04 2.02 1.50 2agkA1 GLN 115 HG2 -0.29 0.16 -0.13 -0.04 2.40 2.10 2agkA1 GLN 115 HG3 -0.33 -0.00 -0.10 -0.04 2.39 1.92 2agkA1 GLN 115 HE21 -0.10 -0.02 -0.08 -0.04 6.97 6.73 2agkA1 GLN 115 HE22 -0.08 0.12 -0.54 -0.04 7.69 7.15 2agkA1 LEU 116 H -0.57 0.29 0.03 -0.55 8.37 7.58 2agkA1 LEU 116 HA -0.66 0.08 0.38 -0.75 4.35 3.40 2agkA1 LEU 116 HB2 -0.06 0.05 0.09 -0.04 1.64 1.68 2agkA1 LEU 116 HB3 -0.18 0.00 0.09 -0.04 1.64 1.51 2agkA1 LEU 116 HG -0.23 -0.02 -0.13 -0.04 1.64 1.21 2agkA1 LEU 116 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 2agkA1 LEU 116 HD23 0.03 0.02 -0.02 -0.04 0.89 0.88 2agkA1 LYS 117 H -0.32 0.10 -0.21 -0.55 8.42 7.44 2agkA1 LYS 117 HA -0.22 0.11 0.36 -0.75 4.32 3.81 2agkA1 LYS 117 HB2 -0.22 -0.02 0.03 -0.04 1.87 1.62 2agkA1 LYS 117 HB3 -0.15 0.05 -0.00 -0.04 1.79 1.65 2agkA1 LYS 117 HG2 -0.12 0.06 0.02 -0.04 1.46 1.38 2agkA1 LYS 117 HG3 -0.15 -0.05 0.03 -0.04 1.46 1.25 2agkA1 LYS 117 HD2 -0.09 0.03 0.01 -0.04 1.69 1.60 2agkA1 LYS 117 HD3 -0.12 -0.01 0.01 -0.04 1.68 1.52 2agkA1 LYS 117 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.83 2agkA1 LYS 117 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.92 2agkA1 ARG 118 H -0.46 0.29 -0.32 -0.55 8.46 7.41 2agkA1 ARG 118 HA -0.29 0.06 0.54 -0.75 4.34 3.90 2agkA1 ARG 118 HB2 -0.77 0.20 0.17 -0.04 1.90 1.45 2agkA1 ARG 118 HB3 -1.52 -0.04 -0.02 -0.04 1.80 0.17 2agkA1 ARG 118 HG2 -0.77 -0.03 0.02 -0.04 1.67 0.84 2agkA1 ARG 118 HG3 -0.58 -0.08 0.02 -0.04 1.67 0.98 2agkA1 ARG 118 HD2 -1.02 0.11 0.06 -0.04 3.22 2.33 2agkA1 ARG 118 HD3 -2.45 -0.03 0.05 -0.04 3.22 0.75 2agkA1 LEU 119 H -0.39 0.30 -0.05 -0.55 8.37 7.69 2agkA1 LEU 119 HA -0.03 0.02 0.51 -0.75 4.35 4.10 2agkA1 LEU 119 HB2 -0.11 -0.05 0.09 -0.04 1.64 1.54 2agkA1 LEU 119 HB3 -0.24 0.13 0.16 -0.04 1.64 1.65 2agkA1 LEU 119 HG -0.09 0.05 -0.23 -0.04 1.64 1.33 2agkA1 LEU 119 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 2agkA1 LEU 119 HD23 0.14 0.01 -0.02 -0.04 0.89 0.98 2agkA1 GLU 120 H -0.33 0.52 -0.10 -0.55 8.60 8.14 2agkA1 GLU 120 HA -0.32 0.07 0.39 -0.75 4.29 3.68 2agkA1 GLU 120 HB2 -0.22 0.04 0.15 -0.04 2.09 2.01 2agkA1 GLU 120 HB3 -0.15 0.00 0.02 -0.04 1.99 1.81 2agkA1 GLU 120 HG2 -0.94 0.04 -0.00 -0.04 2.34 1.40 2agkA1 GLU 120 HG3 -0.74 0.08 0.02 -0.04 2.34 1.66 2agkA1 ARG 121 H -0.07 0.44 -0.24 -0.55 8.46 8.04 2agkA1 ARG 121 HA 0.02 0.04 0.44 -0.75 4.34 4.09 2agkA1 ARG 121 HB2 0.04 0.03 0.14 -0.04 1.90 2.08 2agkA1 ARG 121 HB3 0.18 0.08 0.19 -0.04 1.80 2.21 2agkA1 ARG 121 HG2 0.19 -0.08 0.01 -0.04 1.67 1.75 2agkA1 ARG 121 HG3 0.11 -0.01 -0.17 -0.04 1.67 1.55 2agkA1 ARG 121 HD2 0.03 0.02 0.08 -0.04 3.22 3.31 2agkA1 ARG 121 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 2agkA1 LEU 122 H 0.12 0.46 -0.15 -0.55 8.37 8.26 2agkA1 LEU 122 HA 0.06 -0.03 0.45 -0.75 4.35 4.08 2agkA1 LEU 122 HB2 0.11 0.15 0.16 -0.04 1.64 2.02 2agkA1 LEU 122 HB3 0.07 0.02 -0.06 -0.04 1.64 1.62 2agkA1 LEU 122 HG 0.44 0.02 -0.01 -0.04 1.64 2.05 2agkA1 LEU 122 HD13 0.27 -0.02 -0.10 -0.04 0.93 1.03 2agkA1 LEU 122 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.58 2agkA1 THR 123 H 0.03 0.55 -0.13 -0.55 8.28 8.19 2agkA1 THR 123 HA 0.04 0.05 0.36 -0.75 4.39 4.10 2agkA1 THR 123 HB 0.12 0.05 0.14 -0.04 4.32 4.59 2agkA1 THR 123 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 2agkA1 GLU 124 H 0.03 0.55 -0.12 -0.55 8.60 8.51 2agkA1 GLU 124 HA 0.03 0.01 0.39 -0.75 4.29 3.97 2agkA1 GLU 124 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 2agkA1 GLU 124 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 2agkA1 GLU 124 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2agkA1 GLU 124 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 2agkA1 LEU 125 H 0.02 0.37 -0.25 -0.55 8.37 7.96 2agkA1 LEU 125 HA -0.00 0.07 0.58 -0.75 4.35 4.25 2agkA1 LEU 125 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 2agkA1 LEU 125 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 2agkA1 LEU 125 HG 0.01 0.07 0.04 -0.04 1.64 1.72 2agkA1 LEU 125 HD13 -0.02 -0.04 0.02 -0.04 0.93 0.85 2agkA1 LEU 125 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 2agkA1 CYS 126 H 0.01 0.46 -0.03 -0.55 8.50 8.40 2agkA1 CYS 126 HA -0.00 0.12 0.53 -0.75 4.58 4.47 2agkA1 CYS 126 HB2 0.01 0.09 -0.02 -0.04 2.97 3.02 2agkA1 CYS 126 HB3 0.01 0.01 -0.08 -0.04 2.97 2.86 2agkA1 GLY 127 H 0.02 0.52 0.04 -0.55 8.43 8.46 2agkA1 GLY 127 HA2 0.01 0.05 0.42 -0.51 4.01 3.98 2agkA1 GLY 127 HA3 0.01 0.13 0.74 -0.51 4.01 4.37 2agkA1 LYS 128 H 0.01 0.17 0.14 -0.55 8.42 8.18 2agkA1 LYS 128 HA 0.01 0.18 0.42 -0.75 4.32 4.18 2agkA1 LYS 128 HB2 -0.02 -0.03 -0.32 -0.04 1.87 1.46 2agkA1 LYS 128 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 2agkA1 LYS 128 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 2agkA1 LYS 128 HG3 -0.02 0.01 -0.26 -0.04 1.46 1.15 2agkA1 LYS 128 HD2 -0.04 0.01 -0.05 -0.04 1.69 1.57 2agkA1 LYS 128 HD3 -0.03 -0.02 -0.08 -0.04 1.68 1.51 2agkA1 LYS 128 HE2 -0.05 -0.05 -0.44 -0.04 2.99 2.41 2agkA1 LYS 128 HE3 -0.08 -0.00 -0.50 -0.04 2.99 2.37 2agkA1 ASP 129 H -0.00 0.06 -0.29 -0.55 8.40 7.62 2agkA1 ASP 129 HA -0.01 0.12 0.59 -0.75 4.63 4.58 2agkA1 ASP 129 HB2 0.00 0.05 0.13 -0.04 2.71 2.86 2agkA1 ASP 129 HB3 -0.00 -0.05 0.06 -0.04 2.70 2.67 2agkA1 ARG 130 H -0.00 0.38 -0.45 -0.55 8.46 7.84 2agkA1 ARG 130 HA -0.00 0.28 0.96 -0.75 4.34 4.83 2agkA1 ARG 130 HB2 0.00 0.15 0.03 -0.04 1.90 2.04 2agkA1 ARG 130 HB3 0.01 -0.07 0.21 -0.04 1.80 1.91 2agkA1 ARG 130 HG2 0.00 0.18 -0.17 -0.04 1.67 1.65 2agkA1 ARG 130 HG3 0.00 -0.14 -0.20 -0.04 1.67 1.29 2agkA1 ARG 130 HD2 0.00 -0.09 0.01 -0.04 3.22 3.11 2agkA1 ARG 130 HD3 -0.00 0.00 0.06 -0.04 3.22 3.24 2agkA1 ILE 131 H -0.01 0.25 -0.06 -0.55 8.25 7.87 2agkA1 ILE 131 HA -0.01 0.25 1.08 -0.75 4.18 4.75 2agkA1 ILE 131 HB -0.01 -0.10 0.03 -0.04 1.89 1.77 2agkA1 ILE 131 HG12 0.00 0.09 0.06 -0.04 1.49 1.61 2agkA1 ILE 131 HG13 -0.04 -0.04 0.05 -0.04 1.21 1.13 2agkA1 ILE 131 HG23 0.01 -0.00 -0.23 -0.04 0.93 0.67 2agkA1 ILE 131 HD13 0.01 0.06 -0.10 -0.04 0.88 0.81 2agkA1 VAL 132 H -0.03 0.56 0.38 -0.55 8.24 8.60 2agkA1 VAL 132 HA -0.10 0.35 0.82 -0.75 4.13 4.44 2agkA1 VAL 132 HB -0.05 -0.14 -0.08 -0.04 2.12 1.81 2agkA1 VAL 132 HG13 -0.04 -0.02 -0.47 -0.04 0.97 0.40 2agkA1 VAL 132 HG23 -0.03 0.02 -0.37 -0.04 0.95 0.53 2agkA1 VAL 133 H -0.23 0.64 0.27 -0.55 8.24 8.37 2agkA1 VAL 133 HA -0.00 0.09 0.95 -0.75 4.13 4.42 2agkA1 VAL 133 HB -0.34 0.04 0.15 -0.04 2.12 1.93 2agkA1 VAL 133 HG13 0.14 -0.02 -0.16 -0.04 0.97 0.88 2agkA1 VAL 133 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.74 2agkA1 ASP 134 H 0.04 0.60 0.26 -0.55 8.40 8.75 2agkA1 ASP 134 HA 0.04 0.30 0.92 -0.75 4.63 5.14 2agkA1 ASP 134 HB2 -0.06 -0.03 -0.07 -0.04 2.71 2.51 2agkA1 ASP 134 HB3 -0.01 0.06 0.17 -0.04 2.70 2.88 2agkA1 LEU 135 H 0.10 0.63 0.28 -0.55 8.37 8.84 2agkA1 LEU 135 HA 0.06 0.13 0.94 -0.75 4.35 4.72 2agkA1 LEU 135 HB2 0.08 -0.01 0.09 -0.04 1.64 1.76 2agkA1 LEU 135 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 2agkA1 LEU 135 HG 0.17 0.02 -0.36 -0.04 1.64 1.43 2agkA1 LEU 135 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.66 2agkA1 LEU 135 HD23 0.14 0.03 -0.12 -0.04 0.89 0.90 2agkA1 SER 136 H -0.09 0.20 0.17 -0.55 8.46 8.19 2agkA1 SER 136 HA -0.07 0.30 0.97 -0.75 4.49 4.94 2agkA1 SER 136 HB2 -0.26 0.00 0.09 -0.04 3.95 3.73 2agkA1 SER 136 HB3 -0.50 0.11 0.18 -0.04 3.93 3.68 2agkA1 CYS 137 H 0.14 0.66 0.37 -0.55 8.50 9.12 2agkA1 CYS 137 HA 0.13 0.28 1.10 -0.75 4.58 5.33 2agkA1 CYS 137 HB2 0.25 0.00 -0.16 -0.04 2.97 3.02 2agkA1 CYS 137 HB3 0.26 -0.03 -0.27 -0.04 2.97 2.89 2agkA1 ARG 138 H 0.22 0.69 0.32 -0.55 8.46 9.14 2agkA1 ARG 138 HA 0.23 0.11 0.91 -0.75 4.34 4.84 2agkA1 ARG 138 HB2 0.13 0.01 0.06 -0.04 1.90 2.06 2agkA1 ARG 138 HB3 0.09 0.07 -0.03 -0.04 1.80 1.90 2agkA1 ARG 138 HG2 0.42 0.02 -0.12 -0.04 1.67 1.95 2agkA1 ARG 138 HG3 0.40 -0.05 -0.24 -0.04 1.67 1.74 2agkA1 ARG 138 HD2 0.43 0.04 -0.04 -0.04 3.22 3.61 2agkA1 ARG 138 HD3 0.16 0.01 -0.06 -0.04 3.22 3.29 2agkA1 LYS 139 H 0.12 0.15 0.12 -0.55 8.42 8.25 2agkA1 LYS 139 HA -0.38 0.23 0.92 -0.75 4.32 4.33 2agkA1 LYS 139 HB2 0.02 -0.09 0.08 -0.04 1.87 1.85 2agkA1 LYS 139 HB3 -0.09 0.01 0.12 -0.04 1.79 1.79 2agkA1 LYS 139 HG2 -0.45 0.07 -0.24 -0.04 1.46 0.79 2agkA1 LYS 139 HG3 -1.46 0.12 0.02 -0.04 1.46 0.09 2agkA1 LYS 139 HD2 -0.03 -0.08 -0.04 -0.04 1.69 1.49 2agkA1 LYS 139 HD3 -0.10 0.02 -0.06 -0.04 1.68 1.50 2agkA1 LYS 139 HE2 -0.32 0.06 -0.15 -0.04 2.99 2.54 2agkA1 LYS 139 HE3 -0.86 -0.11 0.06 -0.04 2.99 2.04 2agkA1 THR 140 H -0.19 0.33 0.25 -0.55 8.28 8.12 2agkA1 THR 140 HA -0.06 0.14 0.60 -0.75 4.39 4.31 2agkA1 THR 140 HB -0.05 0.01 -0.02 -0.04 4.32 4.23 2agkA1 THR 140 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.14 2agkA1 GLN 141 H -0.19 0.17 0.17 -0.55 8.47 8.07 2agkA1 GLN 141 HA -0.11 0.18 0.72 -0.75 4.36 4.40 2agkA1 GLN 141 HB2 -0.09 -0.01 -0.02 -0.04 2.15 1.98 2agkA1 GLN 141 HB3 -0.08 0.02 0.08 -0.04 2.02 1.99 2agkA1 GLN 141 HG2 -0.06 0.03 0.00 -0.04 2.40 2.34 2agkA1 GLN 141 HG3 -0.06 -0.00 -0.51 -0.04 2.39 1.77 2agkA1 GLN 141 HE21 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2agkA1 GLN 141 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2agkA1 ASP 142 H -0.11 0.15 0.10 -0.55 8.40 7.99 2agkA1 ASP 142 HA -0.20 -0.02 0.44 -0.75 4.63 4.09 2agkA1 ASP 142 HB2 -0.07 0.01 0.14 -0.04 2.71 2.76 2agkA1 ASP 142 HB3 -0.06 0.04 -0.01 -0.04 2.70 2.63 2agkA1 GLY 143 H -0.38 0.07 0.19 -0.55 8.43 7.76 2agkA1 GLY 143 HA2 -0.16 -0.03 0.30 -0.51 4.01 3.61 2agkA1 GLY 143 HA3 -0.01 0.08 0.33 -0.51 4.01 3.89 2agkA1 ARG 144 H -0.69 0.52 -0.16 -0.55 8.46 7.58 2agkA1 ARG 144 HA 0.07 0.18 0.92 -0.75 4.34 4.76 2agkA1 ARG 144 HB2 -0.17 -0.11 0.01 -0.04 1.90 1.59 2agkA1 ARG 144 HB3 -0.06 -0.03 -0.04 -0.04 1.80 1.64 2agkA1 ARG 144 HG2 -0.01 0.17 -0.39 -0.04 1.67 1.41 2agkA1 ARG 144 HG3 -0.05 0.00 -0.16 -0.04 1.67 1.42 2agkA1 ARG 144 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 2agkA1 ARG 144 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2agkA1 TRP 145 H 0.42 0.34 0.18 -0.55 7.97 8.37 2agkA1 TRP 145 HA 0.09 0.27 0.98 -0.75 4.62 5.21 2agkA1 TRP 145 HB2 0.23 0.03 0.06 -0.04 3.23 3.51 2agkA1 TRP 145 HB3 0.15 0.00 -0.14 -0.04 3.23 3.19 2agkA1 TRP 145 HD1 0.12 -0.00 -0.31 -0.04 7.22 6.99 2agkA1 TRP 145 HE1 0.08 -0.05 -0.08 -0.04 10.20 10.11 2agkA1 TRP 145 HE3 0.43 0.11 -0.20 -0.04 7.59 7.89 2agkA1 TRP 145 HZ2 0.02 -0.14 -0.16 -0.04 7.44 7.13 2agkA1 TRP 145 HZ3 0.21 0.14 -0.16 -0.04 7.13 7.28 2agkA1 TRP 145 HH2 -0.01 0.02 -0.18 -0.04 7.19 6.98 2agkA1 ILE 146 H 0.17 0.66 0.34 -0.55 8.25 8.86 2agkA1 ILE 146 HA 0.07 0.10 1.05 -0.75 4.18 4.65 2agkA1 ILE 146 HB 0.05 -0.01 0.10 -0.04 1.89 1.98 2agkA1 ILE 146 HG12 0.03 -0.14 -0.22 -0.04 1.49 1.13 2agkA1 ILE 146 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 2agkA1 ILE 146 HG23 0.00 0.06 -0.05 -0.04 0.93 0.90 2agkA1 ILE 146 HD13 0.02 0.03 -0.11 -0.04 0.88 0.78 2agkA1 VAL 147 H 0.01 0.65 0.34 -0.55 8.24 8.69 2agkA1 VAL 147 HA -0.01 0.18 0.69 -0.75 4.13 4.24 2agkA1 VAL 147 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 2agkA1 VAL 147 HG13 -0.13 -0.00 -0.02 -0.04 0.97 0.77 2agkA1 VAL 147 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 2agkA1 ALA 148 H -0.13 0.80 0.46 -0.55 8.40 8.98 2agkA1 ALA 148 HA -0.15 0.22 1.01 -0.75 4.34 4.67 2agkA1 ALA 148 HB3 0.01 -0.00 -0.04 -0.04 1.41 1.34 2agkA1 MET 149 H -0.17 0.75 0.24 -0.55 8.47 8.74 2agkA1 MET 149 HA -0.27 0.07 0.68 -0.75 4.52 4.25 2agkA1 MET 149 HB2 -0.16 -0.17 0.14 -0.04 2.15 1.91 2agkA1 MET 149 HB3 -0.43 0.07 -0.18 -0.04 2.03 1.45 2agkA1 MET 149 HG2 -0.22 0.13 -0.16 -0.04 2.63 2.34 2agkA1 MET 149 HG3 -0.11 0.01 -0.29 -0.04 2.56 2.13 2agkA1 MET 149 HE3 0.02 -0.02 -0.08 -0.04 2.10 1.98 2agkA1 ASN 150 H -0.10 0.11 0.12 -0.55 8.53 8.11 2agkA1 ASN 150 HA -0.03 -0.00 0.36 -0.75 4.76 4.33 2agkA1 ASN 150 HB2 -0.03 0.12 -0.15 -0.04 2.88 2.78 2agkA1 ASN 150 HB3 -0.00 0.06 0.10 -0.04 2.79 2.90 2agkA1 ASN 150 HD21 -0.01 0.09 -0.02 -0.04 7.03 7.04 2agkA1 ASN 150 HD22 -0.02 0.07 -0.11 -0.04 7.74 7.63 2agkA1 LYS 151 H -0.09 0.04 -0.02 -0.55 8.42 7.79 2agkA1 LYS 151 HA -0.02 0.02 0.26 -0.75 4.32 3.82 2agkA1 LYS 151 HB2 0.07 0.17 0.03 -0.04 1.87 2.10 2agkA1 LYS 151 HB3 0.15 0.05 0.19 -0.04 1.79 2.13 2agkA1 LYS 151 HG2 0.06 0.01 0.03 -0.04 1.46 1.52 2agkA1 LYS 151 HG3 0.03 -0.12 -0.08 -0.04 1.46 1.25 2agkA1 LYS 151 HD2 0.05 0.05 -0.04 -0.04 1.69 1.70 2agkA1 LYS 151 HD3 0.07 0.04 0.00 -0.04 1.68 1.75 2agkA1 LYS 151 HE2 0.06 0.00 -0.01 -0.04 2.99 3.00 2agkA1 LYS 151 HE3 0.05 -0.06 -0.02 -0.04 2.99 2.91 2agkA1 TRP 152 H -0.28 -0.02 -0.45 -0.55 7.97 6.67 2agkA1 TRP 152 HA -0.04 -0.04 0.13 -0.75 4.62 3.92 2agkA1 TRP 152 HB2 -0.02 0.24 -0.02 -0.04 3.23 3.38 2agkA1 TRP 152 HB3 -0.03 -0.00 0.00 -0.04 3.23 3.16 2agkA1 TRP 152 HD1 -0.01 0.06 -0.37 -0.04 7.22 6.86 2agkA1 TRP 152 HE1 0.01 -0.00 -0.11 -0.04 10.20 10.06 2agkA1 TRP 152 HE3 -0.05 0.01 -0.14 -0.04 7.59 7.37 2agkA1 TRP 152 HZ2 -0.56 0.01 -0.11 -0.04 7.44 6.75 2agkA1 TRP 152 HZ3 -0.08 0.31 -0.15 -0.04 7.13 7.17 2agkA1 TRP 152 HH2 -0.45 -0.09 -0.17 -0.04 7.19 6.44 2agkA1 GLN 153 H 0.10 0.35 -0.91 -0.55 8.47 7.46 2agkA1 GLN 153 HA 0.08 0.03 0.18 -0.75 4.36 3.90 2agkA1 GLN 153 HB2 0.04 0.15 0.10 -0.04 2.15 2.40 2agkA1 GLN 153 HB3 0.04 -0.08 0.15 -0.04 2.02 2.08 2agkA1 GLN 153 HG2 0.07 -0.06 0.04 -0.04 2.40 2.40 2agkA1 GLN 153 HG3 0.11 0.31 0.13 -0.04 2.39 2.90 2agkA1 GLN 153 HE21 0.04 -0.06 0.03 -0.04 6.97 6.94 2agkA1 GLN 153 HE22 0.07 0.04 0.07 -0.04 7.69 7.82 2agkA1 THR 154 H -0.01 0.29 -0.50 -0.55 8.28 7.52 2agkA1 THR 154 HA -0.02 0.18 0.90 -0.75 4.39 4.70 2agkA1 THR 154 HB -0.08 -0.18 -0.15 -0.04 4.32 3.87 2agkA1 THR 154 HG23 -0.08 0.02 -0.31 -0.04 1.22 0.81 2agkA1 LEU 155 H -0.02 0.17 0.09 -0.55 8.37 8.05 2agkA1 LEU 155 HA -0.05 0.10 0.90 -0.75 4.35 4.55 2agkA1 LEU 155 HB2 -0.02 -0.03 0.14 -0.04 1.64 1.68 2agkA1 LEU 155 HB3 -0.02 0.11 0.01 -0.04 1.64 1.70 2agkA1 LEU 155 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 2agkA1 LEU 155 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 2agkA1 LEU 155 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2agkA1 THR 156 H -0.12 0.65 0.35 -0.55 8.28 8.61 2agkA1 THR 156 HA -0.11 0.18 0.66 -0.75 4.39 4.37 2agkA1 THR 156 HB -0.02 0.03 0.16 -0.04 4.32 4.45 2agkA1 THR 156 HG23 -0.74 0.00 -0.21 -0.04 1.22 0.24 2agkA1 ASP 157 H 0.10 0.41 0.31 -0.55 8.40 8.66 2agkA1 ASP 157 HA 0.04 0.21 0.73 -0.75 4.63 4.86 2agkA1 ASP 157 HB2 0.11 0.00 0.22 -0.04 2.71 2.99 2agkA1 ASP 157 HB3 0.10 0.06 0.08 -0.04 2.70 2.90 2agkA1 LEU 158 H 0.08 0.13 -0.37 -0.55 8.37 7.66 2agkA1 LEU 158 HA -0.03 0.17 0.95 -0.75 4.35 4.68 2agkA1 LEU 158 HB2 0.05 -0.06 -0.00 -0.04 1.64 1.58 2agkA1 LEU 158 HB3 0.12 -0.02 0.09 -0.04 1.64 1.78 2agkA1 LEU 158 HG -0.19 0.08 -0.27 -0.04 1.64 1.22 2agkA1 LEU 158 HD13 -0.43 -0.01 0.04 -0.04 0.93 0.49 2agkA1 LEU 158 HD23 -0.45 -0.01 -0.08 -0.04 0.89 0.31 2agkA1 GLU 159 H -0.07 0.17 0.16 -0.55 8.60 8.32 2agkA1 GLU 159 HA 0.01 0.12 0.99 -0.75 4.29 4.65 2agkA1 GLU 159 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2agkA1 GLU 159 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 2agkA1 GLU 159 HG2 -0.05 0.04 -0.31 -0.04 2.34 1.99 2agkA1 GLU 159 HG3 0.06 0.18 0.13 -0.04 2.34 2.67 2agkA1 LEU 160 H 0.07 0.60 0.25 -0.55 8.37 8.74 2agkA1 LEU 160 HA -0.25 0.07 0.78 -0.75 4.35 4.20 2agkA1 LEU 160 HB2 0.28 0.01 0.11 -0.04 1.64 2.00 2agkA1 LEU 160 HB3 0.24 0.02 -0.11 -0.04 1.64 1.75 2agkA1 LEU 160 HG 0.09 -0.03 -0.21 -0.04 1.64 1.45 2agkA1 LEU 160 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 2agkA1 LEU 160 HD23 -0.16 0.02 -0.11 -0.04 0.89 0.60 2agkA1 ASN 161 H -0.53 0.27 0.20 -0.55 8.53 7.93 2agkA1 ASN 161 HA -2.49 0.18 0.40 -0.75 4.76 2.09 2agkA1 ASN 161 HB2 -0.47 -0.07 0.19 -0.04 2.88 2.49 2agkA1 ASN 161 HB3 -0.36 0.24 -0.02 -0.04 2.79 2.61 2agkA1 ASN 161 HD21 -0.12 0.02 -0.06 -0.04 7.03 6.83 2agkA1 ASN 161 HD22 -0.12 0.09 -0.09 -0.04 7.74 7.59 2agkA1 ALA 162 H -0.82 0.21 0.16 -0.55 8.40 7.41 2agkA1 ALA 162 HA -0.11 0.20 0.43 -0.75 4.34 4.10 2agkA1 ALA 162 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2agkA1 ASP 163 H -0.18 0.07 -0.09 -0.55 8.40 7.65 2agkA1 ASP 163 HA -0.03 0.13 0.41 -0.75 4.63 4.38 2agkA1 ASP 163 HB2 -0.11 -0.06 0.06 -0.04 2.71 2.56 2agkA1 ASP 163 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.61 2agkA1 THR 164 H -0.22 0.07 -0.22 -0.55 8.28 7.35 2agkA1 THR 164 HA -0.17 0.03 0.48 -0.75 4.39 3.98 2agkA1 THR 164 HB -0.42 -0.09 0.23 -0.04 4.32 4.00 2agkA1 THR 164 HG23 -0.45 0.01 -0.09 -0.04 1.22 0.65 2agkA1 PHE 165 H -0.10 0.41 -0.09 -0.55 8.34 8.01 2agkA1 PHE 165 HA -0.19 0.01 0.46 -0.75 4.62 4.15 2agkA1 PHE 165 HB2 -0.02 0.11 0.12 -0.04 3.15 3.32 2agkA1 PHE 165 HB3 0.04 0.07 -0.04 -0.04 3.06 3.10 2agkA1 PHE 165 HD2 -0.55 0.08 -0.08 -0.04 7.28 6.69 2agkA1 PHE 165 HE2 -0.41 -0.04 -0.13 -0.04 7.38 6.76 2agkA1 PHE 165 HZ -0.09 -0.04 -0.12 -0.04 7.32 7.02 2agkA1 ARG 166 H 0.11 0.49 -0.11 -0.55 8.46 8.40 2agkA1 ARG 166 HA 0.11 0.06 0.33 -0.75 4.34 4.09 2agkA1 ARG 166 HB2 0.14 0.08 0.13 -0.04 1.90 2.21 2agkA1 ARG 166 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 2agkA1 ARG 166 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.56 2agkA1 ARG 166 HG3 0.15 0.02 0.04 -0.04 1.67 1.84 2agkA1 ARG 166 HD2 0.05 -0.05 -0.02 -0.04 3.22 3.16 2agkA1 ARG 166 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 2agkA1 GLU 167 H 0.02 0.44 -0.15 -0.55 8.60 8.35 2agkA1 GLU 167 HA 0.04 0.08 0.54 -0.75 4.29 4.20 2agkA1 GLU 167 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2agkA1 GLU 167 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2agkA1 GLU 167 HG2 0.09 -0.06 -0.01 -0.04 2.34 2.31 2agkA1 GLU 167 HG3 0.16 -0.02 -0.19 -0.04 2.34 2.25 2agkA1 LEU 168 H 0.06 0.63 0.03 -0.55 8.37 8.54 2agkA1 LEU 168 HA 0.27 0.00 0.35 -0.75 4.35 4.22 2agkA1 LEU 168 HB2 0.17 0.19 0.12 -0.04 1.64 2.07 2agkA1 LEU 168 HB3 0.34 -0.03 -0.01 -0.04 1.64 1.90 2agkA1 LEU 168 HG 0.19 -0.06 0.01 -0.04 1.64 1.74 2agkA1 LEU 168 HD13 -0.08 -0.00 0.00 -0.04 0.93 0.81 2agkA1 LEU 168 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.68 2agkA1 ARG 169 H 0.14 0.56 -0.26 -0.55 8.46 8.35 2agkA1 ARG 169 HA 0.11 0.10 0.48 -0.75 4.34 4.28 2agkA1 ARG 169 HB2 -0.09 -0.01 0.12 -0.04 1.90 1.88 2agkA1 ARG 169 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 2agkA1 ARG 169 HG2 -0.25 0.09 0.06 -0.04 1.67 1.53 2agkA1 ARG 169 HG3 -0.17 0.03 -0.23 -0.04 1.67 1.25 2agkA1 ARG 169 HD2 -1.44 -0.04 -0.04 -0.04 3.22 1.65 2agkA1 ARG 169 HD3 -0.70 -0.04 -0.04 -0.04 3.22 2.40 2agkA1 LYS 170 H -0.09 0.38 -0.52 -0.55 8.42 7.63 2agkA1 LYS 170 HA -0.24 0.06 0.48 -0.75 4.32 3.86 2agkA1 LYS 170 HB2 -0.77 0.07 0.09 -0.04 1.87 1.21 2agkA1 LYS 170 HB3 -0.67 -0.09 0.09 -0.04 1.79 1.08 2agkA1 LYS 170 HG2 -0.17 -0.05 0.06 -0.04 1.46 1.26 2agkA1 LYS 170 HG3 -0.12 0.19 0.15 -0.04 1.46 1.63 2agkA1 LYS 170 HD2 -0.04 0.02 0.11 -0.04 1.69 1.74 2agkA1 LYS 170 HD3 -0.16 -0.08 0.04 -0.04 1.68 1.45 2agkA1 LYS 170 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2agkA1 LYS 170 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 2agkA1 TYR 171 H -0.03 0.44 -0.38 -0.55 8.29 7.76 2agkA1 TYR 171 HA -0.02 0.15 0.78 -0.75 4.56 4.71 2agkA1 TYR 171 HB2 -0.01 0.06 0.01 -0.04 3.06 3.08 2agkA1 TYR 171 HB3 -0.01 -0.07 -0.01 -0.04 2.98 2.85 2agkA1 TYR 171 HD2 0.01 0.04 -0.03 -0.04 7.15 7.12 2agkA1 TYR 171 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2agkA1 THR 172 H -0.04 0.30 0.05 -0.55 8.28 8.05 2agkA1 THR 172 HA -0.05 0.20 0.85 -0.75 4.39 4.63 2agkA1 THR 172 HB -0.14 -0.04 -0.17 -0.04 4.32 3.92 2agkA1 THR 172 HG23 -0.62 0.03 -0.15 -0.04 1.22 0.44 2agkA1 ASN 173 H -0.06 0.51 0.26 -0.55 8.53 8.69 2agkA1 ASN 173 HA -0.02 0.18 0.90 -0.75 4.76 5.07 2agkA1 ASN 173 HB2 -0.02 0.08 0.10 -0.04 2.88 3.00 2agkA1 ASN 173 HB3 0.00 0.07 0.24 -0.04 2.79 3.07 2agkA1 ASN 173 HD21 -0.01 -0.07 -0.11 -0.04 7.03 6.80 2agkA1 ASN 173 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 2agkA1 GLU 174 H -0.19 0.11 -0.05 -0.55 8.60 7.93 2agkA1 GLU 174 HA 0.06 0.35 0.87 -0.75 4.29 4.82 2agkA1 GLU 174 HB2 -0.00 0.10 -0.26 -0.04 2.09 1.89 2agkA1 GLU 174 HB3 -0.05 0.01 0.01 -0.04 1.99 1.92 2agkA1 GLU 174 HG2 0.02 -0.14 -0.40 -0.04 2.34 1.77 2agkA1 GLU 174 HG3 0.06 0.08 -0.10 -0.04 2.34 2.34 2agkA1 PHE 175 H 0.28 0.71 0.33 -0.55 8.34 9.11 2agkA1 PHE 175 HA 0.07 0.20 1.02 -0.75 4.62 5.15 2agkA1 PHE 175 HB2 0.22 0.02 0.09 -0.04 3.15 3.44 2agkA1 PHE 175 HB3 0.19 -0.04 -0.07 -0.04 3.06 3.10 2agkA1 PHE 175 HD2 0.12 0.06 -0.10 -0.04 7.28 7.32 2agkA1 PHE 175 HE2 0.02 0.01 -0.13 -0.04 7.38 7.24 2agkA1 PHE 175 HZ 0.02 -0.08 -0.26 -0.04 7.32 6.96 2agkA1 LEU 176 H 0.13 0.61 0.18 -0.55 8.37 8.74 2agkA1 LEU 176 HA 0.07 0.26 0.84 -0.75 4.35 4.77 2agkA1 LEU 176 HB2 -0.06 0.04 -0.16 -0.04 1.64 1.42 2agkA1 LEU 176 HB3 -0.06 -0.13 0.05 -0.04 1.64 1.46 2agkA1 LEU 176 HG -0.16 0.08 -0.14 -0.04 1.64 1.38 2agkA1 LEU 176 HD13 -0.61 -0.01 -0.19 -0.04 0.93 0.08 2agkA1 LEU 176 HD23 -0.15 -0.00 -0.37 -0.04 0.89 0.32 2agkA1 ILE 177 H 0.11 0.82 0.22 -0.55 8.25 8.85 2agkA1 ILE 177 HA 0.12 0.22 0.93 -0.75 4.18 4.70 2agkA1 ILE 177 HB 0.16 -0.01 0.08 -0.04 1.89 2.08 2agkA1 ILE 177 HG12 0.24 0.03 -0.24 -0.04 1.49 1.48 2agkA1 ILE 177 HG13 0.26 0.01 -0.13 -0.04 1.21 1.31 2agkA1 ILE 177 HG23 0.12 -0.02 -0.19 -0.04 0.93 0.80 2agkA1 ILE 177 HD13 0.22 0.01 -0.16 -0.04 0.88 0.91 2agkA1 HIS 178 H 0.11 0.69 0.28 -0.55 8.41 8.94 2agkA1 HIS 178 HA -0.11 0.30 0.81 -0.75 4.63 4.88 2agkA1 HIS 178 HB2 -0.08 -0.01 -0.17 -0.04 3.26 2.96 2agkA1 HIS 178 HB3 -0.10 -0.06 0.06 -0.04 3.20 3.05 2agkA1 HIS 178 HD2 0.02 0.14 -0.00 -0.04 6.97 7.08 2agkA1 HIS 178 HE1 0.10 -0.04 -0.08 -0.04 7.75 7.68 2agkA1 ALA 179 H -0.13 0.55 0.28 -0.55 8.40 8.55 2agkA1 ALA 179 HA 0.23 0.36 0.91 -0.75 4.34 5.08 2agkA1 ALA 179 HB3 0.09 -0.01 0.05 -0.04 1.41 1.50 2agkA1 GLY 187 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2agkA1 GLY 187 HA3 -0.00 -0.01 0.22 -0.51 4.01 3.70 2agkA1 GLY 188 H 0.01 0.08 0.06 -0.55 8.43 8.04 2agkA1 GLY 188 HA2 0.01 0.16 0.79 -0.51 4.01 4.46 2agkA1 GLY 188 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 2agkA1 ILE 189 H -0.00 0.04 0.06 -0.55 8.25 7.80 2agkA1 ILE 189 HA 0.10 0.27 0.42 -0.75 4.18 4.22 2agkA1 ILE 189 HB -0.06 0.00 -0.04 -0.04 1.89 1.75 2agkA1 ILE 189 HG12 -0.06 -0.04 -0.01 -0.04 1.49 1.34 2agkA1 ILE 189 HG13 -0.09 -0.07 -0.43 -0.04 1.21 0.58 2agkA1 ILE 189 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2agkA1 ILE 189 HD13 -0.21 0.03 -0.13 -0.04 0.88 0.53 2agkA1 ASP 190 H 0.19 0.19 0.07 -0.55 8.40 8.30 2agkA1 ASP 190 HA 0.09 0.13 0.66 -0.75 4.63 4.75 2agkA1 ASP 190 HB2 0.20 0.12 0.12 -0.04 2.71 3.11 2agkA1 ASP 190 HB3 0.20 0.00 0.19 -0.04 2.70 3.05 2agkA1 GLU 191 H 0.01 0.36 0.10 -0.55 8.60 8.52 2agkA1 GLU 191 HA -0.12 0.09 0.25 -0.75 4.29 3.75 2agkA1 GLU 191 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.11 2agkA1 GLU 191 HB3 -0.05 0.07 -0.01 -0.04 1.99 1.95 2agkA1 GLU 191 HG2 -0.07 -0.00 -0.06 -0.04 2.34 2.17 2agkA1 GLU 191 HG3 -0.03 0.14 -0.02 -0.04 2.34 2.38 2agkA1 LEU 192 H 0.07 0.09 -0.10 -0.55 8.37 7.88 2agkA1 LEU 192 HA 0.01 0.15 0.38 -0.75 4.35 4.13 2agkA1 LEU 192 HB2 0.13 0.04 0.08 -0.04 1.64 1.85 2agkA1 LEU 192 HB3 0.36 -0.04 0.03 -0.04 1.64 1.95 2agkA1 LEU 192 HG 0.52 0.00 -0.18 -0.04 1.64 1.94 2agkA1 LEU 192 HD13 0.07 0.02 0.04 -0.04 0.93 1.02 2agkA1 LEU 192 HD23 0.18 0.00 0.01 -0.04 0.89 1.04 2agkA1 LEU 193 H 0.06 0.04 -0.37 -0.55 8.37 7.55 2agkA1 LEU 193 HA -1.11 0.06 0.34 -0.75 4.35 2.89 2agkA1 LEU 193 HB2 -0.43 -0.05 -0.00 -0.04 1.64 1.11 2agkA1 LEU 193 HB3 -0.12 0.11 0.05 -0.04 1.64 1.64 2agkA1 LEU 193 HG -0.24 0.06 -0.31 -0.04 1.64 1.10 2agkA1 LEU 193 HD13 -1.14 -0.01 -0.10 -0.04 0.93 -0.36 2agkA1 LEU 193 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.69 2agkA1 VAL 194 H -0.26 0.40 -0.19 -0.55 8.24 7.65 2agkA1 VAL 194 HA -0.27 0.03 0.35 -0.75 4.13 3.49 2agkA1 VAL 194 HB -0.25 0.08 0.07 -0.04 2.12 1.98 2agkA1 VAL 194 HG13 -0.20 0.01 -0.15 -0.04 0.97 0.59 2agkA1 VAL 194 HG23 -0.69 0.02 -0.04 -0.04 0.95 0.19 2agkA1 SER 195 H -0.18 0.44 -0.19 -0.55 8.46 7.99 2agkA1 SER 195 HA -0.07 0.23 0.41 -0.75 4.49 4.30 2agkA1 SER 195 HB2 -0.11 0.04 0.16 -0.04 3.95 4.00 2agkA1 SER 195 HB3 -0.07 -0.02 0.02 -0.04 3.93 3.82 2agkA1 LYS 196 H -0.45 0.52 -0.16 -0.55 8.42 7.78 2agkA1 LYS 196 HA -0.82 0.00 0.49 -0.75 4.32 3.24 2agkA1 LYS 196 HB2 -1.21 0.06 0.12 -0.04 1.87 0.80 2agkA1 LYS 196 HB3 -2.81 -0.07 -0.03 -0.04 1.79 -1.17 2agkA1 LYS 196 HG2 -0.27 0.08 0.02 -0.04 1.46 1.26 2agkA1 LYS 196 HG3 -0.11 -0.08 -0.05 -0.04 1.46 1.19 2agkA1 LYS 196 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 2agkA1 LYS 196 HD3 -0.55 -0.00 0.03 -0.04 1.68 1.12 2agkA1 LYS 196 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2agkA1 LYS 196 HE3 0.20 -0.03 0.00 -0.04 2.99 3.12 2agkA1 LEU 197 H -0.52 0.63 -0.15 -0.55 8.37 7.79 2agkA1 LEU 197 HA -0.32 -0.06 0.29 -0.75 4.35 3.50 2agkA1 LEU 197 HB2 -0.18 0.16 0.07 -0.04 1.64 1.65 2agkA1 LEU 197 HB3 -0.17 0.02 -0.09 -0.04 1.64 1.36 2agkA1 LEU 197 HG -0.25 0.12 -0.07 -0.04 1.64 1.40 2agkA1 LEU 197 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2agkA1 LEU 197 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 2agkA1 PHE 198 H -0.10 0.43 -0.30 -0.55 8.34 7.82 2agkA1 PHE 198 HA -0.15 0.09 0.39 -0.75 4.62 4.20 2agkA1 PHE 198 HB2 -0.09 -0.06 0.14 -0.04 3.15 3.10 2agkA1 PHE 198 HB3 -0.16 0.17 0.23 -0.04 3.06 3.25 2agkA1 PHE 198 HD2 -0.10 0.05 0.01 -0.04 7.28 7.19 2agkA1 PHE 198 HE2 -0.24 -0.00 -0.03 -0.04 7.38 7.06 2agkA1 PHE 198 HZ -0.64 -0.04 -0.04 -0.04 7.32 6.56 2agkA1 GLU 199 H -0.30 0.51 -0.03 -0.55 8.60 8.23 2agkA1 GLU 199 HA -0.59 0.03 0.35 -0.75 4.29 3.33 2agkA1 GLU 199 HB2 -0.54 0.01 0.21 -0.04 2.09 1.72 2agkA1 GLU 199 HB3 -0.20 -0.09 0.04 -0.04 1.99 1.70 2agkA1 GLU 199 HG2 -0.08 -0.03 0.05 -0.04 2.34 2.23 2agkA1 GLU 199 HG3 -0.04 0.25 0.10 -0.04 2.34 2.61 2agkA1 TRP 200 H -0.38 0.74 -0.15 -0.55 7.97 7.63 2agkA1 TRP 200 HA -0.15 -0.03 0.41 -0.75 4.62 4.10 2agkA1 TRP 200 HB2 -0.35 0.16 -0.05 -0.04 3.23 2.94 2agkA1 TRP 200 HB3 -0.05 -0.11 -0.05 -0.04 3.23 2.97 2agkA1 TRP 200 HD1 -0.04 0.04 -0.07 -0.04 7.22 7.11 2agkA1 TRP 200 HE1 0.05 0.02 0.03 -0.04 10.20 10.25 2agkA1 TRP 200 HE3 -0.03 0.07 -0.27 -0.04 7.59 7.32 2agkA1 TRP 200 HZ2 0.23 0.05 0.02 -0.04 7.44 7.70 2agkA1 TRP 200 HZ3 -0.04 -0.04 -0.25 -0.04 7.13 6.76 2agkA1 TRP 200 HH2 0.17 -0.03 -0.12 -0.04 7.19 7.18 2agkA1 THR 201 H -0.25 0.45 -0.49 -0.55 8.28 7.44 2agkA1 THR 201 HA -0.24 0.09 0.90 -0.75 4.39 4.40 2agkA1 THR 201 HB 0.15 -0.05 0.13 -0.04 4.32 4.51 2agkA1 THR 201 HG23 -0.36 -0.04 -0.18 -0.04 1.22 0.60 2agkA1 LYS 202 H -0.42 0.26 -0.11 -0.55 8.42 7.59 2agkA1 LYS 202 HA -0.42 0.13 0.33 -0.75 4.32 3.61 2agkA1 LYS 202 HB2 -0.44 -0.05 0.05 -0.04 1.87 1.39 2agkA1 LYS 202 HB3 -0.99 0.08 0.11 -0.04 1.79 0.95 2agkA1 LYS 202 HG2 -0.35 0.29 0.16 -0.04 1.46 1.53 2agkA1 LYS 202 HG3 -0.29 -0.09 -0.03 -0.04 1.46 1.01 2agkA1 LYS 202 HD2 -0.18 -0.08 0.01 -0.04 1.69 1.40 2agkA1 LYS 202 HD3 -0.25 -0.02 -0.00 -0.04 1.68 1.37 2agkA1 LYS 202 HE2 -0.18 -0.08 0.03 -0.04 2.99 2.72 2agkA1 LYS 202 HE3 -0.49 0.02 0.09 -0.04 2.99 2.58 2agkA1 ASP 203 H -0.51 0.04 -0.34 -0.55 8.40 7.05 2agkA1 ASP 203 HA -0.17 0.13 0.46 -0.75 4.63 4.29 2agkA1 ASP 203 HB2 -0.48 -0.00 -0.02 -0.04 2.71 2.16 2agkA1 ASP 203 HB3 -0.15 -0.02 0.09 -0.04 2.70 2.58 2agkA1 TYR 204 H -0.35 0.55 -0.33 -0.55 8.29 7.60 2agkA1 TYR 204 HA 0.01 0.03 0.90 -0.75 4.56 4.75 2agkA1 TYR 204 HB2 0.02 0.14 0.13 -0.04 3.06 3.31 2agkA1 TYR 204 HB3 0.04 -0.10 0.07 -0.04 2.98 2.95 2agkA1 TYR 204 HD2 0.01 0.06 -0.08 -0.04 7.15 7.10 2agkA1 TYR 204 HE2 0.04 0.01 -0.05 -0.04 6.85 6.80 2agkA1 ASP 205 H 0.12 0.10 0.19 -0.55 8.40 8.26 2agkA1 ASP 205 HA 0.07 0.29 0.82 -0.75 4.63 5.05 2agkA1 ASP 205 HB2 0.06 -0.06 0.06 -0.04 2.71 2.73 2agkA1 ASP 205 HB3 0.05 0.01 0.09 -0.04 2.70 2.81 2agkA1 ASP 206 H 0.10 -0.01 0.03 -0.55 8.40 7.97 2agkA1 ASP 206 HA 0.05 0.27 0.81 -0.75 4.63 5.01 2agkA1 ASP 206 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 2agkA1 ASP 206 HB3 0.03 0.02 0.15 -0.04 2.70 2.87 2agkA1 LEU 207 H 0.12 0.12 -0.25 -0.55 8.37 7.81 2agkA1 LEU 207 HA 0.09 0.24 0.77 -0.75 4.35 4.69 2agkA1 LEU 207 HB2 0.11 -0.09 -0.03 -0.04 1.64 1.59 2agkA1 LEU 207 HB3 0.19 0.06 0.01 -0.04 1.64 1.85 2agkA1 LEU 207 HG 0.29 0.07 -0.36 -0.04 1.64 1.61 2agkA1 LEU 207 HD13 0.22 0.00 -0.18 -0.04 0.93 0.93 2agkA1 LEU 207 HD23 0.26 -0.02 -0.09 -0.04 0.89 1.00 2agkA1 LYS 208 H 0.09 0.66 0.34 -0.55 8.42 8.96 2agkA1 LYS 208 HA 0.09 0.21 0.80 -0.75 4.32 4.67 2agkA1 LYS 208 HB2 0.06 0.07 0.07 -0.04 1.87 2.03 2agkA1 LYS 208 HB3 0.06 -0.11 0.14 -0.04 1.79 1.85 2agkA1 LYS 208 HG2 0.07 -0.09 -0.19 -0.04 1.46 1.22 2agkA1 LYS 208 HG3 0.07 0.08 -0.00 -0.04 1.46 1.57 2agkA1 LYS 208 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 2agkA1 LYS 208 HD3 0.03 -0.05 -0.10 -0.04 1.68 1.51 2agkA1 LYS 208 HE2 0.04 -0.07 -0.13 -0.04 2.99 2.79 2agkA1 LYS 208 HE3 0.04 0.05 -0.10 -0.04 2.99 2.94 2agkA1 ILE 209 H 0.11 0.38 0.19 -0.55 8.25 8.37 2agkA1 ILE 209 HA 0.21 0.15 0.96 -0.75 4.18 4.75 2agkA1 ILE 209 HB 0.08 0.10 0.14 -0.04 1.89 2.16 2agkA1 ILE 209 HG12 0.13 0.08 -0.52 -0.04 1.49 1.14 2agkA1 ILE 209 HG13 -0.00 0.05 -0.16 -0.04 1.21 1.06 2agkA1 ILE 209 HG23 0.09 -0.05 -0.21 -0.04 0.93 0.72 2agkA1 ILE 209 HD13 0.21 -0.01 -0.11 -0.04 0.88 0.93 2agkA1 VAL 210 H 0.14 0.74 0.28 -0.55 8.24 8.85 2agkA1 VAL 210 HA 0.11 0.15 0.90 -0.75 4.13 4.54 2agkA1 VAL 210 HB 0.06 -0.05 0.12 -0.04 2.12 2.21 2agkA1 VAL 210 HG13 0.11 -0.02 -0.31 -0.04 0.97 0.71 2agkA1 VAL 210 HG23 0.07 0.03 -0.18 -0.04 0.95 0.83 2agkA1 TYR 211 H 0.19 0.82 0.25 -0.55 8.29 9.00 2agkA1 TYR 211 HA 0.05 0.22 0.91 -0.75 4.56 4.98 2agkA1 TYR 211 HB2 -0.01 0.02 -0.00 -0.04 3.06 3.03 2agkA1 TYR 211 HB3 -0.01 0.16 0.19 -0.04 2.98 3.28 2agkA1 TYR 211 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 2agkA1 TYR 211 HE2 -0.05 -0.03 -0.10 -0.04 6.85 6.64 2agkA1 ALA 212 H -0.36 0.79 0.26 -0.55 8.40 8.55 2agkA1 ALA 212 HA -0.12 0.07 0.78 -0.75 4.34 4.32 2agkA1 ALA 212 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 2agkA1 GLY 213 H -0.22 0.13 -0.02 -0.55 8.43 7.77 2agkA1 GLY 213 HA2 -0.13 0.44 0.83 -0.51 4.01 4.64 2agkA1 GLY 213 HA3 -0.35 -0.05 0.30 -0.51 4.01 3.40 2agkA1 GLY 214 H -0.01 0.09 0.02 -0.55 8.43 7.97 2agkA1 GLY 214 HA2 0.02 -0.01 0.25 -0.51 4.01 3.76 2agkA1 GLY 214 HA3 0.01 0.15 0.17 -0.51 4.01 3.83 2agkA1 ALA 215 H -0.07 -0.03 -0.20 -0.55 8.40 7.56 2agkA1 ALA 215 HA -0.03 0.01 0.37 -0.75 4.34 3.92 2agkA1 ALA 215 HB3 -0.49 0.03 0.03 -0.04 1.41 0.95 2agkA1 LYS 216 H 0.06 0.09 0.18 -0.55 8.42 8.20 2agkA1 LYS 216 HA 0.20 0.11 0.75 -0.75 4.32 4.63 2agkA1 LYS 216 HB2 0.07 -0.02 0.21 -0.04 1.87 2.09 2agkA1 LYS 216 HB3 0.08 -0.00 -0.01 -0.04 1.79 1.82 2agkA1 LYS 216 HG2 0.04 0.08 0.06 -0.04 1.46 1.59 2agkA1 LYS 216 HG3 0.04 0.01 0.06 -0.04 1.46 1.52 2agkA1 LYS 216 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2agkA1 LYS 216 HD3 0.04 -0.09 0.01 -0.04 1.68 1.59 2agkA1 LYS 216 HE2 0.02 0.54 0.15 -0.04 2.99 3.65 2agkA1 LYS 216 HE3 0.01 -0.06 0.05 -0.04 2.99 2.96 2agkA1 SER 217 H 0.20 0.11 0.06 -0.55 8.46 8.28 2agkA1 SER 217 HA 0.07 0.33 0.73 -0.75 4.49 4.86 2agkA1 SER 217 HB2 0.04 0.21 -0.01 -0.04 3.95 4.15 2agkA1 SER 217 HB3 0.05 -0.07 0.07 -0.04 3.93 3.94 2agkA1 VAL 218 H -0.03 0.30 0.13 -0.55 8.24 8.10 2agkA1 VAL 218 HA -0.21 0.10 0.41 -0.75 4.13 3.68 2agkA1 VAL 218 HB -0.16 -0.04 0.13 -0.04 2.12 2.02 2agkA1 VAL 218 HG13 -0.05 0.03 -0.02 -0.04 0.97 0.89 2agkA1 VAL 218 HG23 -0.16 0.02 -0.04 -0.04 0.95 0.73 2agkA1 ASP 219 H -0.01 0.08 -0.33 -0.55 8.40 7.60 2agkA1 ASP 219 HA -0.06 0.12 0.37 -0.75 4.63 4.30 2agkA1 ASP 219 HB2 -0.01 -0.01 0.00 -0.04 2.71 2.65 2agkA1 ASP 219 HB3 -0.03 0.05 0.03 -0.04 2.70 2.71 2agkA1 ASP 220 H 0.04 0.46 -0.45 -0.55 8.40 7.89 2agkA1 ASP 220 HA -0.07 0.02 0.41 -0.75 4.63 4.24 2agkA1 ASP 220 HB2 0.10 0.21 0.07 -0.04 2.71 3.06 2agkA1 ASP 220 HB3 -0.08 0.01 -0.01 -0.04 2.70 2.57 2agkA1 LEU 221 H -0.18 0.43 -0.31 -0.55 8.37 7.77 2agkA1 LEU 221 HA -0.38 0.08 0.37 -0.75 4.35 3.67 2agkA1 LEU 221 HB2 -0.90 0.08 0.14 -0.04 1.64 0.92 2agkA1 LEU 221 HB3 -2.40 0.12 -0.05 -0.04 1.64 -0.74 2agkA1 LEU 221 HG 0.02 -0.12 -0.04 -0.04 1.64 1.46 2agkA1 LEU 221 HD13 -0.35 0.00 0.04 -0.04 0.93 0.58 2agkA1 LEU 221 HD23 -0.16 0.02 -0.14 -0.04 0.89 0.56 2agkA1 LYS 222 H -0.48 0.16 -0.07 -0.55 8.42 7.47 2agkA1 LYS 222 HA -0.07 0.15 0.39 -0.75 4.32 4.02 2agkA1 LYS 222 HB2 0.06 0.02 0.09 -0.04 1.87 2.00 2agkA1 LYS 222 HB3 -0.05 0.02 0.07 -0.04 1.79 1.79 2agkA1 LYS 222 HG2 0.09 -0.01 -0.02 -0.04 1.46 1.48 2agkA1 LYS 222 HG3 0.03 -0.03 -0.14 -0.04 1.46 1.28 2agkA1 LYS 222 HD2 0.28 -0.01 0.07 -0.04 1.69 1.99 2agkA1 LYS 222 HD3 0.44 0.04 0.01 -0.04 1.68 2.13 2agkA1 LYS 222 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.02 2agkA1 LYS 222 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 2agkA1 LEU 223 H -0.14 0.39 -0.26 -0.55 8.37 7.81 2agkA1 LEU 223 HA -0.08 0.04 0.48 -0.75 4.35 4.04 2agkA1 LEU 223 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 2agkA1 LEU 223 HB3 -0.10 -0.01 0.11 -0.04 1.64 1.61 2agkA1 LEU 223 HG -0.11 0.01 -0.28 -0.04 1.64 1.22 2agkA1 LEU 223 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.83 2agkA1 LEU 223 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 2agkA1 VAL 224 H -0.15 0.69 -0.09 -0.55 8.24 8.14 2agkA1 VAL 224 HA -0.14 -0.07 0.41 -0.75 4.13 3.57 2agkA1 VAL 224 HB -0.12 0.15 0.09 -0.04 2.12 2.20 2agkA1 VAL 224 HG13 -0.07 0.02 -0.24 -0.04 0.97 0.63 2agkA1 VAL 224 HG23 -0.20 -0.04 -0.04 -0.04 0.95 0.63 2agkA1 ASP 225 H -0.07 0.58 -0.21 -0.55 8.40 8.16 2agkA1 ASP 225 HA 0.06 0.02 0.41 -0.75 4.63 4.37 2agkA1 ASP 225 HB2 0.31 0.11 0.09 -0.04 2.71 3.18 2agkA1 ASP 225 HB3 0.16 0.06 0.16 -0.04 2.70 3.04 2agkA1 GLU 226 H -0.05 0.57 -0.14 -0.55 8.60 8.44 2agkA1 GLU 226 HA -0.17 0.04 0.42 -0.75 4.29 3.83 2agkA1 GLU 226 HB2 -0.09 0.06 0.21 -0.04 2.09 2.22 2agkA1 GLU 226 HB3 -0.12 -0.06 0.02 -0.04 1.99 1.79 2agkA1 GLU 226 HG2 -0.02 0.11 0.08 -0.04 2.34 2.47 2agkA1 GLU 226 HG3 -0.04 -0.09 -0.00 -0.04 2.34 2.16 2agkA1 LEU 227 H -0.13 0.62 -0.03 -0.55 8.37 8.29 2agkA1 LEU 227 HA -0.15 -0.00 0.35 -0.75 4.35 3.79 2agkA1 LEU 227 HB2 -0.14 0.07 0.05 -0.04 1.64 1.57 2agkA1 LEU 227 HB3 -0.13 -0.09 -0.08 -0.04 1.64 1.30 2agkA1 LEU 227 HG -0.11 0.18 0.05 -0.04 1.64 1.71 2agkA1 LEU 227 HD13 -0.13 -0.02 -0.07 -0.04 0.93 0.67 2agkA1 LEU 227 HD23 -0.08 -0.02 -0.02 -0.04 0.89 0.73 2agkA1 SER 228 H -0.14 0.46 -0.36 -0.55 8.46 7.87 2agkA1 SER 228 HA -0.20 0.18 0.77 -0.75 4.49 4.49 2agkA1 SER 228 HB2 0.04 -0.02 0.09 -0.04 3.95 4.03 2agkA1 SER 228 HB3 -0.06 -0.04 -0.04 -0.04 3.93 3.74 2agkA1 HIS 229 H -0.33 0.32 -0.28 -0.55 8.41 7.58 2agkA1 HIS 229 HA -0.18 0.03 0.36 -0.75 4.63 4.10 2agkA1 HIS 229 HB2 -0.37 0.13 0.00 -0.04 3.26 2.99 2agkA1 HIS 229 HB3 -0.12 -0.02 0.23 -0.04 3.20 3.24 2agkA1 HIS 229 HD2 -0.08 -0.03 0.03 -0.04 6.97 6.84 2agkA1 HIS 229 HE1 -0.33 -0.05 -0.00 -0.04 7.75 7.32 2agkA1 GLY 230 H -0.02 0.31 -0.10 -0.55 8.43 8.08 2agkA1 GLY 230 HA2 0.09 -0.02 0.31 -0.51 4.01 3.88 2agkA1 GLY 230 HA3 0.07 0.08 0.42 -0.51 4.01 4.07 2agkA1 LYS 231 H 0.07 0.38 -0.39 -0.55 8.42 7.93 2agkA1 LYS 231 HA 0.09 0.17 0.36 -0.75 4.32 4.20 2agkA1 LYS 231 HB2 0.21 0.01 0.06 -0.04 1.87 2.11 2agkA1 LYS 231 HB3 0.12 -0.03 0.07 -0.04 1.79 1.90 2agkA1 LYS 231 HG2 0.11 -0.02 -0.04 -0.04 1.46 1.48 2agkA1 LYS 231 HG3 0.16 0.19 -0.04 -0.04 1.46 1.73 2agkA1 LYS 231 HD2 0.19 -0.05 0.04 -0.04 1.69 1.83 2agkA1 LYS 231 HD3 0.30 -0.07 0.01 -0.04 1.68 1.88 2agkA1 LYS 231 HE2 0.09 -0.06 0.05 -0.04 2.99 3.03 2agkA1 LYS 231 HE3 0.07 -0.06 0.07 -0.04 2.99 3.04 2agkA1 VAL 232 H 0.05 0.03 -0.14 -0.55 8.24 7.64 2agkA1 VAL 232 HA 0.07 0.25 0.97 -0.75 4.13 4.67 2agkA1 VAL 232 HB -0.01 -0.06 0.02 -0.04 2.12 2.02 2agkA1 VAL 232 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.81 2agkA1 VAL 232 HG23 0.01 -0.00 -0.15 -0.04 0.95 0.76 2agkA1 ASP 233 H 0.09 0.71 0.40 -0.55 8.40 9.05 2agkA1 ASP 233 HA 0.12 0.10 0.83 -0.75 4.63 4.92 2agkA1 ASP 233 HB2 0.09 -0.07 0.07 -0.04 2.71 2.77 2agkA1 ASP 233 HB3 0.10 0.11 0.07 -0.04 2.70 2.93 2agkA1 LEU 234 H 0.13 0.76 0.28 -0.55 8.37 8.99 2agkA1 LEU 234 HA 0.13 0.16 1.07 -0.75 4.35 4.97 2agkA1 LEU 234 HB2 0.01 0.04 -0.22 -0.04 1.64 1.42 2agkA1 LEU 234 HB3 0.09 -0.00 -0.01 -0.04 1.64 1.67 2agkA1 LEU 234 HG -0.37 0.08 -0.38 -0.04 1.64 0.93 2agkA1 LEU 234 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2agkA1 LEU 234 HD23 -0.15 -0.02 -0.27 -0.04 0.89 0.42 2agkA1 THR 235 H 0.08 0.66 0.35 -0.55 8.28 8.82 2agkA1 THR 235 HA 0.15 0.38 0.81 -0.75 4.39 4.97 2agkA1 THR 235 HB 0.05 -0.23 0.16 -0.04 4.32 4.26 2agkA1 THR 235 HG23 0.09 -0.01 -0.26 -0.04 1.22 1.00 2agkA1 PHE 236 H 0.54 0.57 0.28 -0.55 8.34 9.18 2agkA1 PHE 236 HA 0.14 0.08 0.57 -0.75 4.62 4.66 2agkA1 PHE 236 HB2 0.26 0.04 0.04 -0.04 3.15 3.46 2agkA1 PHE 236 HB3 0.14 -0.06 -0.10 -0.04 3.06 2.99 2agkA1 PHE 236 HD2 0.17 0.06 -0.23 -0.04 7.28 7.24 2agkA1 PHE 236 HE2 -0.04 -0.05 -0.33 -0.04 7.38 6.93 2agkA1 PHE 236 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.03 2agkA1 GLY 237 H 0.19 0.07 -0.06 -0.55 8.43 8.09 2agkA1 GLY 237 HA2 0.14 0.28 0.86 -0.51 4.01 4.79 2agkA1 GLY 237 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 2agkA1 SER 238 H 0.01 0.14 0.12 -0.55 8.46 8.17 2agkA1 SER 238 HA 0.03 0.20 0.22 -0.75 4.49 4.18 2agkA1 SER 238 HB2 0.03 0.15 0.04 -0.04 3.95 4.13 2agkA1 SER 238 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 2agkA1 SER 239 H 0.15 -0.03 -0.34 -0.55 8.46 7.69 2agkA1 SER 239 HA 0.11 0.11 0.51 -0.75 4.49 4.46 2agkA1 SER 239 HB2 0.14 -0.06 0.09 -0.04 3.95 4.08 2agkA1 SER 239 HB3 0.12 0.08 0.05 -0.04 3.93 4.15 2agkA1 LEU 240 H 0.27 0.52 -0.31 -0.55 8.37 8.30 2agkA1 LEU 240 HA 0.11 0.16 0.48 -0.75 4.35 4.36 2agkA1 LEU 240 HB2 0.41 0.17 0.04 -0.04 1.64 2.22 2agkA1 LEU 240 HB3 0.17 -0.23 -0.01 -0.04 1.64 1.53 2agkA1 LEU 240 HG 0.32 -0.07 -0.19 -0.04 1.64 1.66 2agkA1 LEU 240 HD13 0.51 0.03 -0.07 -0.04 0.93 1.36 2agkA1 LEU 240 HD23 -0.07 -0.03 -0.25 -0.04 0.89 0.49 2agkA1 ASP 241 H 0.07 0.49 0.35 -0.55 8.40 8.76 2agkA1 ASP 241 HA 0.07 0.54 0.55 -0.75 4.63 5.04 2agkA1 ASP 241 HB2 0.05 0.07 0.08 -0.04 2.71 2.87 2agkA1 ASP 241 HB3 0.05 0.07 0.12 -0.04 2.70 2.89 2agkA1 ILE 242 H 0.02 -0.03 -0.14 -0.55 8.25 7.55 2agkA1 ILE 242 HA -0.02 0.13 0.33 -0.75 4.18 3.86 2agkA1 ILE 242 HB -0.21 0.08 0.07 -0.04 1.89 1.78 2agkA1 ILE 242 HG12 -0.11 -0.17 0.00 -0.04 1.49 1.17 2agkA1 ILE 242 HG13 -0.74 0.12 -0.21 -0.04 1.21 0.34 2agkA1 ILE 242 HG23 -0.20 -0.02 0.04 -0.04 0.93 0.70 2agkA1 ILE 242 HD13 -0.53 0.02 -0.03 -0.04 0.88 0.29 2agkA1 PHE 243 H 0.12 0.28 -0.52 -0.55 8.34 7.67 2agkA1 PHE 243 HA 0.13 0.18 0.86 -0.75 4.62 5.04 2agkA1 PHE 243 HB2 0.06 0.05 0.03 -0.04 3.15 3.25 2agkA1 PHE 243 HB3 0.02 0.05 0.21 -0.04 3.06 3.30 2agkA1 PHE 243 HD2 -0.04 0.07 -0.06 -0.04 7.28 7.21 2agkA1 PHE 243 HE2 -0.60 -0.04 0.02 -0.04 7.38 6.72 2agkA1 PHE 243 HZ -0.34 0.14 0.13 -0.04 7.32 7.21 2agkA1 GLY 244 H 0.12 0.53 -0.12 -0.55 8.43 8.41 2agkA1 GLY 244 HA2 0.08 0.02 0.36 -0.51 4.01 3.97 2agkA1 GLY 244 HA3 0.11 0.04 0.56 -0.51 4.01 4.20 2agkA1 GLY 245 H 0.15 0.29 -0.29 -0.55 8.43 8.04 2agkA1 GLY 245 HA2 0.08 0.06 0.61 -0.51 4.01 4.25 2agkA1 GLY 245 HA3 0.11 0.02 0.10 -0.51 4.01 3.73 2agkA1 ASN 246 H 0.05 0.13 0.12 -0.55 8.53 8.29 2agkA1 ASN 246 HA 0.04 0.22 0.90 -0.75 4.76 5.17 2agkA1 ASN 246 HB2 0.03 -0.03 0.18 -0.04 2.88 3.03 2agkA1 ASN 246 HB3 0.04 0.08 -0.04 -0.04 2.79 2.83 2agkA1 ASN 246 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 2agkA1 ASN 246 HD22 0.03 0.04 0.00 -0.04 7.74 7.77 2agkA1 LEU 247 H 0.06 0.28 -0.05 -0.55 8.37 8.11 2agkA1 LEU 247 HA 0.03 0.21 0.74 -0.75 4.35 4.57 2agkA1 LEU 247 HB2 0.08 -0.01 0.17 -0.04 1.64 1.84 2agkA1 LEU 247 HB3 0.06 0.22 0.14 -0.04 1.64 2.02 2agkA1 LEU 247 HG 0.05 -0.17 -0.02 -0.04 1.64 1.46 2agkA1 LEU 247 HD13 0.05 0.01 0.06 -0.04 0.93 1.00 2agkA1 LEU 247 HD23 0.03 0.04 -0.03 -0.04 0.89 0.88 2agkA1 VAL 248 H 0.05 0.42 0.11 -0.55 8.24 8.26 2agkA1 VAL 248 HA -0.05 0.12 0.82 -0.75 4.13 4.27 2agkA1 VAL 248 HB -0.00 -0.03 -0.29 -0.04 2.12 1.76 2agkA1 VAL 248 HG13 -0.55 -0.01 -0.27 -0.04 0.97 0.10 2agkA1 VAL 248 HG23 0.15 0.00 -0.55 -0.04 0.95 0.51 2agkA1 LYS 249 H -0.09 0.19 0.10 -0.55 8.42 8.07 2agkA1 LYS 249 HA 0.01 0.11 0.87 -0.75 4.32 4.56 2agkA1 LYS 249 HB2 -0.06 -0.00 0.17 -0.04 1.87 1.94 2agkA1 LYS 249 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.71 2agkA1 LYS 249 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 2agkA1 LYS 249 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.39 2agkA1 LYS 249 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2agkA1 LYS 249 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2agkA1 LYS 249 HE2 0.00 0.04 -0.01 -0.04 2.99 2.98 2agkA1 LYS 249 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2agkA1 PHE 250 H 0.14 0.17 0.19 -0.55 8.34 8.28 2agkA1 PHE 250 HA -0.26 0.10 0.42 -0.75 4.62 4.13 2agkA1 PHE 250 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 2agkA1 PHE 250 HB3 -0.01 -0.00 0.15 -0.04 3.06 3.16 2agkA1 PHE 250 HD2 0.12 -0.03 -0.05 -0.04 7.28 7.28 2agkA1 PHE 250 HE2 0.36 0.06 -0.08 -0.04 7.38 7.68 2agkA1 PHE 250 HZ 0.32 0.13 -0.17 -0.04 7.32 7.56 2agkA1 GLU 251 H 0.04 0.08 -0.15 -0.55 8.60 8.02 2agkA1 GLU 251 HA -0.28 0.16 0.36 -0.75 4.29 3.78 2agkA1 GLU 251 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2agkA1 GLU 251 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 2agkA1 GLU 251 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.33 2agkA1 GLU 251 HG3 -0.04 0.00 -0.04 -0.04 2.34 2.22 2agkA1 ASP 252 H -0.12 0.07 -0.28 -0.55 8.40 7.52 2agkA1 ASP 252 HA -0.06 0.10 0.46 -0.75 4.63 4.38 2agkA1 ASP 252 HB2 -0.15 0.08 0.15 -0.04 2.71 2.75 2agkA1 ASP 252 HB3 -0.09 0.01 0.02 -0.04 2.70 2.60 2agkA1 CYS 253 H -0.37 0.33 -0.18 -0.55 8.50 7.73 2agkA1 CYS 253 HA -0.24 0.03 0.53 -0.75 4.58 4.14 2agkA1 CYS 253 HB2 -1.11 0.13 0.13 -0.04 2.97 2.08 2agkA1 CYS 253 HB3 -1.49 0.02 0.01 -0.04 2.97 1.47 2agkA1 CYS 254 H -0.37 0.45 -0.07 -0.55 8.50 7.96 2agkA1 CYS 254 HA 0.08 0.10 0.50 -0.75 4.58 4.51 2agkA1 CYS 254 HB2 -0.24 0.02 0.16 -0.04 2.97 2.87 2agkA1 CYS 254 HB3 -0.09 0.08 0.03 -0.04 2.97 2.95 2agkA1 ARG 255 H -0.06 0.47 -0.14 -0.55 8.46 8.17 2agkA1 ARG 255 HA -0.01 0.06 0.45 -0.75 4.34 4.09 2agkA1 ARG 255 HB2 -0.00 0.02 0.19 -0.04 1.90 2.06 2agkA1 ARG 255 HB3 0.00 -0.02 0.02 -0.04 1.80 1.77 2agkA1 ARG 255 HG2 -0.02 0.01 0.03 -0.04 1.67 1.65 2agkA1 ARG 255 HG3 -0.04 0.09 0.07 -0.04 1.67 1.75 2agkA1 ARG 255 HD2 -0.02 -0.04 -0.04 -0.04 3.22 3.08 2agkA1 ARG 255 HD3 -0.02 -0.08 -0.08 -0.04 3.22 2.99 2agkA1 TRP 256 H 0.19 0.42 -0.18 -0.55 7.97 7.85 2agkA1 TRP 256 HA -0.01 0.01 0.46 -0.75 4.62 4.32 2agkA1 TRP 256 HB2 -0.03 -0.08 0.14 -0.04 3.23 3.22 2agkA1 TRP 256 HB3 -0.02 0.15 0.22 -0.04 3.23 3.55 2agkA1 TRP 256 HD1 0.10 -0.10 -0.11 -0.04 7.22 7.06 2agkA1 TRP 256 HE1 0.06 0.60 -0.10 -0.04 10.20 10.73 2agkA1 TRP 256 HE3 -0.01 -0.03 0.00 -0.04 7.59 7.51 2agkA1 TRP 256 HZ2 0.02 0.14 -0.08 -0.04 7.44 7.48 2agkA1 TRP 256 HZ3 -0.01 -0.05 -0.03 -0.04 7.13 7.01 2agkA1 TRP 256 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.07 2agkA1 ASN 257 H 0.26 0.37 -0.13 -0.55 8.53 8.48 2agkA1 ASN 257 HA 0.04 0.07 0.50 -0.75 4.76 4.61 2agkA1 ASN 257 HB2 0.15 0.14 0.25 -0.04 2.88 3.38 2agkA1 ASN 257 HB3 0.10 0.06 0.07 -0.04 2.79 2.97 2agkA1 ASN 257 HD21 0.14 0.32 0.15 -0.04 7.03 7.60 2agkA1 ASN 257 HD22 0.15 0.04 0.09 -0.04 7.74 7.98 2agkA1 GLU 258 H -0.00 0.45 -0.12 -0.55 8.60 8.38 2agkA1 GLU 258 HA -0.03 0.04 0.46 -0.75 4.29 4.02 2agkA1 GLU 258 HB2 -0.03 0.03 0.16 -0.04 2.09 2.21 2agkA1 GLU 258 HB3 -0.03 -0.07 0.07 -0.04 1.99 1.92 2agkA1 GLU 258 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2agkA1 GLU 258 HG3 0.01 0.08 0.07 -0.04 2.34 2.46 2agkA1 LYS 259 H -0.17 0.41 -0.31 -0.55 8.42 7.80 2agkA1 LYS 259 HA -0.13 0.03 0.59 -0.75 4.32 4.05 2agkA1 LYS 259 HB2 -0.35 0.15 0.17 -0.04 1.87 1.80 2agkA1 LYS 259 HB3 -0.27 -0.07 0.06 -0.04 1.79 1.47 2agkA1 LYS 259 HG2 -0.10 -0.05 0.03 -0.04 1.46 1.30 2agkA1 LYS 259 HG3 -0.09 0.07 0.01 -0.04 1.46 1.41 2agkA1 LYS 259 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 2agkA1 LYS 259 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.51 2agkA1 LYS 259 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2agkA1 LYS 259 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 2agkA1 GLN 260 H -0.27 0.34 -0.26 -0.55 8.47 7.74 2agkA1 GLN 260 HA -0.27 0.01 0.51 -0.75 4.36 3.86 2agkA1 GLN 260 HB2 -0.13 0.13 0.13 -0.04 2.15 2.24 2agkA1 GLN 260 HB3 -0.13 -0.02 0.04 -0.04 2.02 1.87 2agkA1 GLN 260 HG2 -0.71 0.15 0.12 -0.04 2.40 1.92 2agkA1 GLN 260 HG3 -0.20 0.23 0.08 -0.04 2.39 2.47 2agkA1 GLN 260 HE21 -1.58 -0.14 -0.06 -0.04 6.97 5.14 2agkA1 GLN 260 HE22 -1.66 0.27 0.04 -0.04 7.69 6.30 2agkA1 GLY 261 H -0.09 0.23 -0.17 -0.55 8.43 7.85 2agkA1 GLY 261 HA2 -0.03 0.03 0.16 -0.51 4.01 3.65 2agkA1 GLY 261 HA3 -0.04 0.09 0.32 -0.51 4.01 3.87