============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 27 0.840 37.554 48.163 1.858 -99.200 -91.000 PHE 29 1.000 47.971 48.525 7.126 -99.200 -91.000 TYR 32 0.840 46.607 57.265 1.269 -99.200 -91.000 TRP 36 1.040 54.980 56.467 12.995 -99.200 -91.000 TRP6 36 1.020 53.019 56.529 14.331 -99.200 -91.000 TRP 47 1.040 59.035 62.209 7.596 -99.200 -91.000 TRP6 47 1.020 60.833 60.834 6.900 -99.200 -91.000 TRP 50 1.040 58.923 56.128 4.722 -99.200 -91.000 TRP6 50 1.020 57.890 54.639 3.193 -99.200 -91.000 TYR 54 0.840 52.702 45.617 -1.695 -99.200 -91.000 TYR 60 0.840 63.312 53.110 12.412 -99.200 -91.000 PHE 64 1.000 63.012 61.924 15.456 -99.200 -91.000 PHE 68 1.000 62.702 58.230 18.740 -99.200 -91.000 PHE 70 1.000 59.164 54.836 12.535 -99.200 -91.000 TYR 80 0.840 50.871 48.304 16.961 -99.200 -91.000 TYR 94 0.840 56.048 61.472 19.789 -99.200 -91.000 PHE 95 1.000 50.029 65.992 14.816 -99.200 -91.000 PHE 106 1.000 54.619 64.347 4.979 -99.200 -91.000 TYR 108 0.840 42.776 61.341 7.600 -99.200 -91.000 TRP 109 1.040 49.056 65.933 8.053 -99.200 -91.000 TRP6 109 1.020 51.018 66.526 9.222 -99.200 -91.000 PHE 128 1.000 38.675 75.722 44.569 -99.200 -91.000 TYR 151 0.840 44.292 70.877 35.069 -99.200 -91.000 PHE 152 1.000 51.902 66.536 35.366 -99.200 -91.000 TRP 160 1.040 30.314 76.442 31.255 -99.200 -91.000 TRP6 160 1.020 29.955 77.173 33.476 -99.200 -91.000 HIS 170 0.900 34.737 83.176 24.364 -99.200 -91.000 PHE 172 1.000 39.626 82.885 28.934 -99.200 -91.000 TYR 182 0.840 49.761 71.921 32.666 -99.200 -91.000 TYR 200 0.840 23.122 79.884 33.745 -99.200 -91.000 HIS 206 0.900 43.406 65.397 35.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4kH1 GLN 1 HA -0.02 0.02 0.21 -0.75 4.36 3.82 1a4kH1 GLN 1 HB2 0.00 0.06 0.06 -0.04 2.15 2.23 1a4kH1 GLN 1 HB3 -0.05 -0.10 0.08 -0.04 2.02 1.90 1a4kH1 GLN 1 HG2 -0.07 -0.10 -0.01 -0.04 2.40 2.18 1a4kH1 GLN 1 HG3 -0.03 0.05 0.04 -0.04 2.39 2.41 1a4kH1 GLN 1 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1a4kH1 GLN 1 HE22 -0.04 -0.01 -0.00 -0.04 7.69 7.60 1a4kH1 VAL 2 H -0.07 0.19 0.03 -0.55 8.24 7.85 1a4kH1 VAL 2 HA -0.24 -0.02 0.25 -0.75 4.13 3.36 1a4kH1 VAL 2 HB -0.85 0.08 0.09 -0.04 2.12 1.40 1a4kH1 VAL 2 HG13 -0.36 -0.02 -0.02 -0.04 0.97 0.54 1a4kH1 VAL 2 HG23 -0.02 0.03 -0.51 -0.04 0.95 0.41 1a4kH1 GLN 3 H -0.24 -0.07 -0.85 -0.55 8.47 6.77 1a4kH1 GLN 3 HA -0.28 0.06 0.31 -0.75 4.36 3.70 1a4kH1 GLN 3 HB2 -0.06 0.07 0.01 -0.04 2.15 2.13 1a4kH1 GLN 3 HB3 -0.10 -0.10 0.03 -0.04 2.02 1.81 1a4kH1 GLN 3 HG2 -0.05 -0.07 -0.24 -0.04 2.40 2.00 1a4kH1 GLN 3 HG3 -0.02 0.08 -0.35 -0.04 2.39 2.05 1a4kH1 GLN 3 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1a4kH1 GLN 3 HE22 0.02 0.04 -0.05 -0.04 7.69 7.67 1a4kH1 LEU 4 H 0.08 0.20 0.19 -0.55 8.37 8.30 1a4kH1 LEU 4 HA -0.02 0.32 0.92 -0.75 4.35 4.81 1a4kH1 LEU 4 HB2 0.26 -0.06 0.09 -0.04 1.64 1.90 1a4kH1 LEU 4 HB3 0.06 -0.06 -0.12 -0.04 1.64 1.48 1a4kH1 LEU 4 HG -0.06 0.26 -0.27 -0.04 1.64 1.53 1a4kH1 LEU 4 HD13 0.13 -0.03 -0.22 -0.04 0.93 0.78 1a4kH1 LEU 4 HD23 -0.05 -0.00 -0.21 -0.04 0.89 0.58 1a4kH1 LEU 5 H -0.00 0.72 0.24 -0.55 8.37 8.78 1a4kH1 LEU 5 HA 0.04 0.13 0.91 -0.75 4.35 4.68 1a4kH1 LEU 5 HB2 -0.01 0.04 0.06 -0.04 1.64 1.70 1a4kH1 LEU 5 HB3 -0.00 -0.12 0.22 -0.04 1.64 1.69 1a4kH1 LEU 5 HG 0.00 -0.02 -0.01 -0.04 1.64 1.58 1a4kH1 LEU 5 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1a4kH1 LEU 5 HD23 0.02 0.06 0.01 -0.04 0.89 0.94 1a4kH1 GLU 6 H 0.06 0.15 0.15 -0.55 8.60 8.42 1a4kH1 GLU 6 HA 0.09 0.21 0.83 -0.75 4.29 4.66 1a4kH1 GLU 6 HB2 0.07 0.14 -0.06 -0.04 2.09 2.20 1a4kH1 GLU 6 HB3 0.11 0.05 0.07 -0.04 1.99 2.18 1a4kH1 GLU 6 HG2 0.09 0.01 0.00 -0.04 2.34 2.40 1a4kH1 GLU 6 HG3 0.10 -0.05 0.08 -0.04 2.34 2.43 1a4kH1 SER 7 H 0.10 0.27 0.28 -0.55 8.46 8.56 1a4kH1 SER 7 HA 0.04 0.08 0.61 -0.75 4.49 4.48 1a4kH1 SER 7 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 1a4kH1 SER 7 HB3 0.07 -0.05 0.15 -0.04 3.93 4.06 1a4kH1 GLY 8 H 0.02 0.04 0.15 -0.55 8.43 8.09 1a4kH1 GLY 8 HA2 0.01 0.07 0.36 -0.51 4.01 3.94 1a4kH1 GLY 8 HA3 0.00 0.02 0.36 -0.51 4.01 3.89 1a4kH1 PRO 9 HA -0.00 0.18 0.55 -0.51 4.44 4.66 1a4kH1 PRO 9 HB2 -0.04 0.06 -0.03 -0.04 2.28 2.22 1a4kH1 PRO 9 HB3 -0.03 -0.04 0.15 -0.04 2.02 2.06 1a4kH1 PRO 9 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1a4kH1 PRO 9 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 1a4kH1 PRO 9 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 1a4kH1 PRO 9 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 1a4kH1 GLU 10 H 0.00 0.62 0.37 -0.55 8.60 9.05 1a4kH1 GLU 10 HA -0.01 0.18 1.04 -0.75 4.29 4.74 1a4kH1 GLU 10 HB2 0.00 -0.02 0.12 -0.04 2.09 2.15 1a4kH1 GLU 10 HB3 -0.01 -0.01 -0.06 -0.04 1.99 1.87 1a4kH1 GLU 10 HG2 -0.00 0.19 -0.40 -0.04 2.34 2.09 1a4kH1 GLU 10 HG3 -0.01 -0.07 -0.09 -0.04 2.34 2.13 1a4kH1 LEU 11 H -0.01 0.26 0.20 -0.55 8.37 8.28 1a4kH1 LEU 11 HA 0.01 0.23 1.00 -0.75 4.35 4.84 1a4kH1 LEU 11 HB2 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1a4kH1 LEU 11 HB3 0.02 -0.00 0.09 -0.04 1.64 1.70 1a4kH1 LEU 11 HG -0.08 -0.05 -0.02 -0.04 1.64 1.46 1a4kH1 LEU 11 HD13 0.11 0.00 -0.12 -0.04 0.93 0.89 1a4kH1 LEU 11 HD23 0.10 0.05 0.02 -0.04 0.89 1.02 1a4kH1 LYS 12 H 0.04 0.67 0.38 -0.55 8.42 8.96 1a4kH1 LYS 12 HA 0.02 0.11 0.70 -0.75 4.32 4.40 1a4kH1 LYS 12 HB2 0.01 -0.04 -0.22 -0.04 1.87 1.58 1a4kH1 LYS 12 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1a4kH1 LYS 12 HG2 0.00 0.19 -1.16 -0.04 1.46 0.46 1a4kH1 LYS 12 HG3 -0.01 -0.05 -0.40 -0.04 1.46 0.96 1a4kH1 LYS 12 HD2 -0.03 -0.01 -0.26 -0.04 1.69 1.35 1a4kH1 LYS 12 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1a4kH1 LYS 12 HE2 -0.01 0.17 0.05 -0.04 2.99 3.16 1a4kH1 LYS 12 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.86 1a4kH1 LYS 13 H 0.02 0.11 0.13 -0.55 8.42 8.12 1a4kH1 LYS 13 HA 0.04 0.16 0.47 -0.75 4.32 4.24 1a4kH1 LYS 13 HB2 0.01 0.11 -0.07 -0.04 1.87 1.88 1a4kH1 LYS 13 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 1a4kH1 LYS 13 HG2 0.03 0.01 0.02 -0.04 1.46 1.47 1a4kH1 LYS 13 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 1a4kH1 LYS 13 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1a4kH1 LYS 13 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 1a4kH1 LYS 13 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1a4kH1 LYS 13 HE3 0.04 0.09 -0.02 -0.04 2.99 3.06 1a4kH1 PRO 14 HA 0.00 0.04 0.10 -0.51 4.44 4.08 1a4kH1 PRO 14 HB2 0.00 0.04 -0.01 -0.04 2.28 2.26 1a4kH1 PRO 14 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1a4kH1 PRO 14 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 1a4kH1 PRO 14 HG3 0.02 0.00 -0.07 -0.04 2.03 1.94 1a4kH1 PRO 14 HD2 0.01 0.12 0.07 -0.04 3.68 3.85 1a4kH1 PRO 14 HD3 0.03 0.06 -0.10 -0.04 3.65 3.59 1a4kH1 GLY 15 H -0.02 0.86 0.13 -0.55 8.43 8.85 1a4kH1 GLY 15 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 1a4kH1 GLY 15 HA3 -0.02 0.07 0.44 -0.51 4.01 3.99 1a4kH1 GLU 16 H -0.02 0.33 -0.41 -0.55 8.60 7.95 1a4kH1 GLU 16 HA -0.03 0.13 0.61 -0.75 4.29 4.25 1a4kH1 GLU 16 HB2 -0.02 0.05 0.01 -0.04 2.09 2.09 1a4kH1 GLU 16 HB3 -0.03 -0.09 0.20 -0.04 1.99 2.04 1a4kH1 GLU 16 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.27 1a4kH1 GLU 16 HG3 -0.01 0.18 -0.09 -0.04 2.34 2.38 1a4kH1 THR 17 H -0.05 0.24 0.19 -0.55 8.28 8.11 1a4kH1 THR 17 HA -0.09 0.30 1.00 -0.75 4.39 4.84 1a4kH1 THR 17 HB -0.07 -0.04 0.04 -0.04 4.32 4.22 1a4kH1 THR 17 HG23 -0.10 0.04 -0.19 -0.04 1.22 0.93 1a4kH1 VAL 18 H -0.12 0.55 0.33 -0.55 8.24 8.45 1a4kH1 VAL 18 HA -0.06 0.23 1.00 -0.75 4.13 4.54 1a4kH1 VAL 18 HB -0.13 0.00 -0.20 -0.04 2.12 1.76 1a4kH1 VAL 18 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.83 1a4kH1 VAL 18 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.71 1a4kH1 LYS 19 H -0.05 0.26 0.05 -0.55 8.42 8.13 1a4kH1 LYS 19 HA -0.09 0.31 0.86 -0.75 4.32 4.65 1a4kH1 LYS 19 HB2 -0.08 0.02 -0.18 -0.04 1.87 1.59 1a4kH1 LYS 19 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 1a4kH1 LYS 19 HG2 -0.05 -0.05 -0.20 -0.04 1.46 1.13 1a4kH1 LYS 19 HG3 0.04 0.08 -0.18 -0.04 1.46 1.36 1a4kH1 LYS 19 HD2 -0.09 -0.01 -0.18 -0.04 1.69 1.37 1a4kH1 LYS 19 HD3 -0.11 0.00 -0.13 -0.04 1.68 1.40 1a4kH1 LYS 19 HE2 -0.25 -0.01 -0.11 -0.04 2.99 2.59 1a4kH1 LYS 19 HE3 -0.62 -0.01 -0.15 -0.04 2.99 2.17 1a4kH1 ILE 20 H -0.13 0.68 0.30 -0.55 8.25 8.55 1a4kH1 ILE 20 HA 0.03 0.14 0.82 -0.75 4.18 4.42 1a4kH1 ILE 20 HB -0.22 -0.05 0.08 -0.04 1.89 1.65 1a4kH1 ILE 20 HG12 -0.01 0.10 -0.06 -0.04 1.49 1.48 1a4kH1 ILE 20 HG13 -0.09 -0.11 -0.19 -0.04 1.21 0.78 1a4kH1 ILE 20 HG23 0.15 0.04 0.01 -0.04 0.93 1.09 1a4kH1 ILE 20 HD13 -0.26 0.01 -0.09 -0.04 0.88 0.50 1a4kH1 SER 21 H 0.12 0.13 0.26 -0.55 8.46 8.43 1a4kH1 SER 21 HA 0.06 0.39 1.09 -0.75 4.49 5.27 1a4kH1 SER 21 HB2 -0.13 -0.02 0.02 -0.04 3.95 3.78 1a4kH1 SER 21 HB3 0.33 0.01 -0.13 -0.04 3.93 4.10 1a4kH1 CYS 22 H -0.08 0.34 0.20 -0.55 8.50 8.41 1a4kH1 CYS 22 HA 0.05 0.31 0.76 -0.75 4.58 4.95 1a4kH1 CYS 22 HB2 0.14 0.05 -0.20 -0.04 2.97 2.92 1a4kH1 CYS 22 HB3 0.03 -0.03 0.02 -0.04 2.97 2.95 1a4kH1 LYS 23 H -0.01 0.69 0.29 -0.55 8.42 8.84 1a4kH1 LYS 23 HA -0.10 0.26 1.00 -0.75 4.32 4.73 1a4kH1 LYS 23 HB2 -0.06 -0.06 0.07 -0.04 1.87 1.78 1a4kH1 LYS 23 HB3 -0.04 -0.10 0.21 -0.04 1.79 1.82 1a4kH1 LYS 23 HG2 -0.07 -0.12 -0.15 -0.04 1.46 1.08 1a4kH1 LYS 23 HG3 -0.12 0.31 -0.02 -0.04 1.46 1.58 1a4kH1 LYS 23 HD2 -0.09 0.20 0.02 -0.04 1.69 1.77 1a4kH1 LYS 23 HD3 -0.05 -0.11 -0.02 -0.04 1.68 1.47 1a4kH1 LYS 23 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1a4kH1 LYS 23 HE3 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1a4kH1 ALA 24 H -0.07 0.74 0.44 -0.55 8.40 8.96 1a4kH1 ALA 24 HA -0.03 0.19 0.82 -0.75 4.34 4.56 1a4kH1 ALA 24 HB3 0.16 -0.05 0.03 -0.04 1.41 1.52 1a4kH1 SER 25 H -0.07 0.48 0.16 -0.55 8.46 8.49 1a4kH1 SER 25 HA -0.10 0.05 0.34 -0.75 4.49 4.03 1a4kH1 SER 25 HB2 -0.10 -0.03 0.14 -0.04 3.95 3.93 1a4kH1 SER 25 HB3 -0.09 0.04 0.12 -0.04 3.93 3.96 1a4kH1 GLY 26 H -0.23 0.11 0.16 -0.55 8.43 7.93 1a4kH1 GLY 26 HA2 -0.16 0.09 0.62 -0.51 4.01 4.05 1a4kH1 GLY 26 HA3 -0.54 0.07 0.35 -0.51 4.01 3.39 1a4kH1 TYR 27 H 0.08 0.15 0.15 -0.55 8.29 8.12 1a4kH1 TYR 27 HA 0.05 0.01 0.30 -0.75 4.56 4.16 1a4kH1 TYR 27 HB2 0.02 0.18 0.10 -0.04 3.06 3.33 1a4kH1 TYR 27 HB3 0.02 -0.00 0.14 -0.04 2.98 3.10 1a4kH1 TYR 27 HD2 0.02 0.03 -0.03 -0.04 7.15 7.13 1a4kH1 TYR 27 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 1a4kH1 THR 28 H 0.12 -0.02 -0.56 -0.55 8.28 7.27 1a4kH1 THR 28 HA 0.17 0.20 0.75 -0.75 4.39 4.76 1a4kH1 THR 28 HB 0.04 0.09 -0.31 -0.04 4.32 4.10 1a4kH1 THR 28 HG23 0.06 0.04 -0.26 -0.04 1.22 1.01 1a4kH1 PHE 29 H 0.23 0.21 0.05 -0.55 8.34 8.27 1a4kH1 PHE 29 HA 0.04 0.09 0.31 -0.75 4.62 4.30 1a4kH1 PHE 29 HB2 0.00 0.25 0.16 -0.04 3.15 3.52 1a4kH1 PHE 29 HB3 0.04 -0.13 0.14 -0.04 3.06 3.07 1a4kH1 PHE 29 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 1a4kH1 PHE 29 HE2 0.01 0.00 -0.14 -0.04 7.38 7.22 1a4kH1 PHE 29 HZ 0.03 -0.06 -0.13 -0.04 7.32 7.12 1a4kH1 THR 30 H 0.15 0.05 -0.18 -0.55 8.28 7.75 1a4kH1 THR 30 HA -0.15 0.19 0.73 -0.75 4.39 4.42 1a4kH1 THR 30 HB 0.12 -0.01 0.15 -0.04 4.32 4.53 1a4kH1 THR 30 HG23 0.10 0.03 -0.05 -0.04 1.22 1.26 1a4kH1 ASN 31 H 0.02 0.56 -0.49 -0.55 8.53 8.08 1a4kH1 ASN 31 HA -0.19 0.15 0.86 -0.75 4.76 4.83 1a4kH1 ASN 31 HB2 -0.12 0.14 -0.03 -0.04 2.88 2.83 1a4kH1 ASN 31 HB3 -0.48 -0.04 0.13 -0.04 2.79 2.35 1a4kH1 ASN 31 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.83 1a4kH1 ASN 31 HD22 -0.15 0.00 0.06 -0.04 7.74 7.61 1a4kH1 TYR 32 H -0.00 0.30 -0.08 -0.55 8.29 7.96 1a4kH1 TYR 32 HA -0.06 0.13 0.69 -0.75 4.56 4.57 1a4kH1 TYR 32 HB2 -0.04 0.05 -0.11 -0.04 3.06 2.91 1a4kH1 TYR 32 HB3 -0.05 -0.08 0.07 -0.04 2.98 2.87 1a4kH1 TYR 32 HD2 -0.04 0.07 -0.33 -0.04 7.15 6.81 1a4kH1 TYR 32 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.66 1a4kH1 GLY 33 H 0.07 0.54 0.36 -0.55 8.43 8.85 1a4kH1 GLY 33 HA2 0.24 0.08 0.94 -0.51 4.01 4.76 1a4kH1 GLY 33 HA3 0.09 0.00 0.32 -0.51 4.01 3.91 1a4kH1 MET 34 H 0.16 0.42 0.27 -0.55 8.47 8.77 1a4kH1 MET 34 HA -0.16 0.28 0.94 -0.75 4.52 4.84 1a4kH1 MET 34 HB2 -0.05 0.02 0.15 -0.04 2.15 2.23 1a4kH1 MET 34 HB3 -0.28 -0.03 0.02 -0.04 2.03 1.69 1a4kH1 MET 34 HG2 -0.31 -0.01 -0.10 -0.04 2.63 2.16 1a4kH1 MET 34 HG3 -0.15 0.03 -0.14 -0.04 2.56 2.25 1a4kH1 MET 34 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.01 1a4kH1 ASN 35 H -0.28 0.90 0.43 -0.55 8.53 9.04 1a4kH1 ASN 35 HA -0.14 0.16 1.04 -0.75 4.76 5.07 1a4kH1 ASN 35 HB2 -0.19 0.01 0.05 -0.04 2.88 2.71 1a4kH1 ASN 35 HB3 0.03 -0.00 -0.02 -0.04 2.79 2.76 1a4kH1 ASN 35 HD21 -0.07 -0.08 -0.23 -0.04 7.03 6.60 1a4kH1 ASN 35 HD22 0.01 0.27 -0.14 -0.04 7.74 7.83 1a4kH1 TRP 36 H -0.34 0.57 0.30 -0.55 7.97 7.96 1a4kH1 TRP 36 HA -0.20 0.45 1.05 -0.75 4.62 5.16 1a4kH1 TRP 36 HB2 -0.49 -0.05 0.03 -0.04 3.23 2.69 1a4kH1 TRP 36 HB3 -0.17 0.02 -0.08 -0.04 3.23 2.96 1a4kH1 TRP 36 HD1 -1.68 -0.02 -0.22 -0.04 7.22 5.26 1a4kH1 TRP 36 HE1 -0.39 0.00 -0.21 -0.04 10.20 9.56 1a4kH1 TRP 36 HE3 -0.01 0.08 -0.29 -0.04 7.59 7.34 1a4kH1 TRP 36 HZ2 -0.07 -0.04 -0.52 -0.04 7.44 6.77 1a4kH1 TRP 36 HZ3 0.01 0.02 -0.31 -0.04 7.13 6.81 1a4kH1 TRP 36 HH2 -0.03 0.02 -0.43 -0.04 7.19 6.71 1a4kH1 VAL 37 H 0.08 0.52 0.23 -0.55 8.24 8.52 1a4kH1 VAL 37 HA -0.03 0.19 1.14 -0.75 4.13 4.68 1a4kH1 VAL 37 HB 0.04 -0.06 -0.12 -0.04 2.12 1.94 1a4kH1 VAL 37 HG13 -0.43 -0.01 -0.19 -0.04 0.97 0.30 1a4kH1 VAL 37 HG23 0.31 -0.01 -0.20 -0.04 0.95 1.00 1a4kH1 LYS 38 H 0.02 0.66 0.32 -0.55 8.42 8.87 1a4kH1 LYS 38 HA -0.19 0.21 0.85 -0.75 4.32 4.43 1a4kH1 LYS 38 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1a4kH1 LYS 38 HB3 0.07 0.02 0.12 -0.04 1.79 1.96 1a4kH1 LYS 38 HG2 0.01 -0.06 -0.24 -0.04 1.46 1.12 1a4kH1 LYS 38 HG3 -0.38 -0.02 -0.12 -0.04 1.46 0.90 1a4kH1 LYS 38 HD2 0.29 0.04 -0.12 -0.04 1.69 1.85 1a4kH1 LYS 38 HD3 0.38 -0.04 -0.08 -0.04 1.68 1.90 1a4kH1 LYS 38 HE2 0.16 -0.08 -0.07 -0.04 2.99 2.96 1a4kH1 LYS 38 HE3 0.11 0.12 -0.11 -0.04 2.99 3.07 1a4kH1 GLN 39 H -0.21 0.44 0.15 -0.55 8.47 8.30 1a4kH1 GLN 39 HA 0.07 0.27 0.69 -0.75 4.36 4.63 1a4kH1 GLN 39 HB2 0.28 -0.05 -0.13 -0.04 2.15 2.21 1a4kH1 GLN 39 HB3 0.08 -0.04 0.17 -0.04 2.02 2.20 1a4kH1 GLN 39 HG2 0.06 -0.06 -0.13 -0.04 2.40 2.23 1a4kH1 GLN 39 HG3 0.09 0.27 -0.08 -0.04 2.39 2.62 1a4kH1 GLN 39 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.89 1a4kH1 GLN 39 HE22 0.07 0.16 0.02 -0.04 7.69 7.90 1a4kH1 ALA 40 H 0.03 0.16 -0.05 -0.55 8.40 7.99 1a4kH1 ALA 40 HA -0.02 0.13 0.63 -0.75 4.34 4.33 1a4kH1 ALA 40 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 1a4kH1 PRO 41 HA 0.03 -0.06 0.41 -0.51 4.44 4.31 1a4kH1 PRO 41 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1a4kH1 PRO 41 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 1a4kH1 PRO 41 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 1a4kH1 PRO 41 HG3 0.05 -0.00 0.04 -0.04 2.03 2.08 1a4kH1 PRO 41 HD2 0.03 0.41 0.30 -0.04 3.68 4.38 1a4kH1 PRO 41 HD3 0.01 0.03 0.07 -0.04 3.65 3.73 1a4kH1 GLY 42 H 0.03 0.08 0.19 -0.55 8.43 8.19 1a4kH1 GLY 42 HA2 0.03 -0.03 0.35 -0.51 4.01 3.85 1a4kH1 GLY 42 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 1a4kH1 LYS 43 H 0.04 0.44 -0.04 -0.55 8.42 8.31 1a4kH1 LYS 43 HA 0.04 0.09 0.81 -0.75 4.32 4.50 1a4kH1 LYS 43 HB2 0.05 0.04 -0.11 -0.04 1.87 1.81 1a4kH1 LYS 43 HB3 0.06 -0.07 0.05 -0.04 1.79 1.79 1a4kH1 LYS 43 HG2 0.04 0.28 -0.53 -0.04 1.46 1.21 1a4kH1 LYS 43 HG3 0.05 -0.08 -0.11 -0.04 1.46 1.27 1a4kH1 LYS 43 HD2 0.04 -0.14 0.08 -0.04 1.69 1.63 1a4kH1 LYS 43 HD3 0.04 0.49 0.24 -0.04 1.68 2.41 1a4kH1 LYS 43 HE2 0.03 -0.09 0.03 -0.04 2.99 2.92 1a4kH1 LYS 43 HE3 0.03 0.06 -0.02 -0.04 2.99 3.02 1a4kH1 GLY 44 H 0.05 0.08 0.11 -0.55 8.43 8.13 1a4kH1 GLY 44 HA2 0.05 0.06 0.50 -0.51 4.01 4.12 1a4kH1 GLY 44 HA3 0.06 0.01 0.34 -0.51 4.01 3.92 1a4kH1 LEU 45 H 0.09 0.03 0.17 -0.55 8.37 8.11 1a4kH1 LEU 45 HA 0.16 0.30 0.56 -0.75 4.35 4.62 1a4kH1 LEU 45 HB2 0.15 -0.06 0.08 -0.04 1.64 1.77 1a4kH1 LEU 45 HB3 0.23 -0.03 -0.05 -0.04 1.64 1.74 1a4kH1 LEU 45 HG 0.07 -0.03 0.07 -0.04 1.64 1.71 1a4kH1 LEU 45 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1a4kH1 LEU 45 HD23 0.26 0.03 -0.11 -0.04 0.89 1.03 1a4kH1 LYS 46 H 0.16 0.51 0.27 -0.55 8.42 8.80 1a4kH1 LYS 46 HA 0.22 0.09 0.85 -0.75 4.32 4.72 1a4kH1 LYS 46 HB2 0.19 0.11 0.02 -0.04 1.87 2.14 1a4kH1 LYS 46 HB3 0.31 -0.03 -0.03 -0.04 1.79 2.00 1a4kH1 LYS 46 HG2 0.22 -0.03 -0.03 -0.04 1.46 1.57 1a4kH1 LYS 46 HG3 0.21 -0.04 0.07 -0.04 1.46 1.66 1a4kH1 LYS 46 HD2 0.13 0.22 -0.39 -0.04 1.69 1.61 1a4kH1 LYS 46 HD3 0.13 0.06 -0.19 -0.04 1.68 1.64 1a4kH1 LYS 46 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 1a4kH1 LYS 46 HE3 0.11 -0.04 -0.02 -0.04 2.99 3.00 1a4kH1 TRP 47 H 0.39 0.15 0.11 -0.55 7.97 8.07 1a4kH1 TRP 47 HA -0.02 0.09 0.66 -0.75 4.62 4.59 1a4kH1 TRP 47 HB2 0.08 0.03 0.09 -0.04 3.23 3.38 1a4kH1 TRP 47 HB3 0.12 -0.01 0.13 -0.04 3.23 3.43 1a4kH1 TRP 47 HD1 -0.24 0.01 -0.07 -0.04 7.22 6.88 1a4kH1 TRP 47 HE1 0.09 0.01 -0.10 -0.04 10.20 10.16 1a4kH1 TRP 47 HE3 0.17 -0.02 -0.15 -0.04 7.59 7.55 1a4kH1 TRP 47 HZ2 0.26 0.02 -0.23 -0.04 7.44 7.45 1a4kH1 TRP 47 HZ3 0.22 -0.01 -0.17 -0.04 7.13 7.13 1a4kH1 TRP 47 HH2 0.46 0.03 -0.14 -0.04 7.19 7.50 1a4kH1 MET 48 H -0.54 0.80 0.55 -0.55 8.47 8.72 1a4kH1 MET 48 HA -0.72 0.12 0.83 -0.75 4.52 3.99 1a4kH1 MET 48 HB2 -0.28 0.12 0.08 -0.04 2.15 2.03 1a4kH1 MET 48 HB3 -0.57 -0.04 0.06 -0.04 2.03 1.44 1a4kH1 MET 48 HG2 -2.30 0.01 -0.08 -0.04 2.63 0.22 1a4kH1 MET 48 HG3 -0.60 0.01 -0.08 -0.04 2.56 1.85 1a4kH1 MET 48 HE3 -0.18 0.00 -0.12 -0.04 2.10 1.77 1a4kH1 GLY 49 H -1.96 0.12 0.21 -0.55 8.43 6.25 1a4kH1 GLY 49 HA2 -2.38 -0.03 0.25 -0.51 4.01 1.34 1a4kH1 GLY 49 HA3 -0.30 0.34 1.11 -0.51 4.01 4.64 1a4kH1 TRP 50 H 0.08 0.64 0.41 -0.55 7.97 8.55 1a4kH1 TRP 50 HA -0.35 0.15 0.80 -0.75 4.62 4.48 1a4kH1 TRP 50 HB2 -0.01 0.06 -0.23 -0.04 3.23 3.01 1a4kH1 TRP 50 HB3 0.19 -0.01 -0.32 -0.04 3.23 3.05 1a4kH1 TRP 50 HD1 0.63 -0.06 -0.11 -0.04 7.22 7.64 1a4kH1 TRP 50 HE1 0.26 0.01 -0.09 -0.04 10.20 10.33 1a4kH1 TRP 50 HE3 0.01 0.07 -0.29 -0.04 7.59 7.34 1a4kH1 TRP 50 HZ2 0.07 0.02 -0.08 -0.04 7.44 7.41 1a4kH1 TRP 50 HZ3 0.01 -0.09 -0.06 -0.04 7.13 6.94 1a4kH1 TRP 50 HH2 0.02 -0.02 -0.06 -0.04 7.19 7.10 1a4kH1 ILE 51 H 0.10 0.75 0.31 -0.55 8.25 8.86 1a4kH1 ILE 51 HA -0.37 0.23 0.99 -0.75 4.18 4.28 1a4kH1 ILE 51 HB 0.09 -0.00 -0.16 -0.04 1.89 1.78 1a4kH1 ILE 51 HG12 0.02 -0.01 -0.47 -0.04 1.49 0.99 1a4kH1 ILE 51 HG13 -0.08 -0.02 -0.47 -0.04 1.21 0.60 1a4kH1 ILE 51 HG23 0.06 0.02 -0.05 -0.04 0.93 0.92 1a4kH1 ILE 51 HD13 0.14 0.04 -0.34 -0.04 0.88 0.67 1a4kH1 ASN 52 H -0.41 0.68 0.07 -0.55 8.53 8.32 1a4kH1 ASN 52 HA 0.15 0.07 0.60 -0.75 4.76 4.82 1a4kH1 ASN 52 HB2 -0.38 0.25 0.19 -0.04 2.88 2.90 1a4kH1 ASN 52 HB3 -0.11 -0.32 0.28 -0.04 2.79 2.59 1a4kH1 ASN 52 HD21 0.16 0.06 0.03 -0.04 7.03 7.24 1a4kH1 ASN 52 HD22 0.09 0.12 0.04 -0.04 7.74 7.95 1a4kH1 THR 1052 H 0.03 0.28 0.28 -0.55 8.28 8.32 1a4kH1 THR 1052 HA -0.15 0.15 0.55 -0.75 4.39 4.19 1a4kH1 THR 1052 HB -1.38 -0.05 0.07 -0.04 4.32 2.92 1a4kH1 THR 1052 HG23 -0.22 0.01 0.06 -0.04 1.22 1.03 1a4kH1 TYR 53 H 0.11 -0.13 -0.24 -0.55 8.29 7.49 1a4kH1 TYR 53 HA -0.03 0.21 0.74 -0.75 4.56 4.73 1a4kH1 TYR 53 HB2 -0.03 0.06 0.04 -0.04 3.06 3.08 1a4kH1 TYR 53 HB3 0.00 -0.10 0.10 -0.04 2.98 2.94 1a4kH1 TYR 53 HD2 0.00 -0.01 -0.04 -0.04 7.15 7.06 1a4kH1 TYR 53 HE2 0.01 0.00 -0.01 -0.04 6.85 6.81 1a4kH1 THR 54 H 0.12 -0.13 0.01 -0.55 8.28 7.74 1a4kH1 THR 54 HA -0.04 0.27 0.82 -0.75 4.39 4.68 1a4kH1 THR 54 HB 0.02 -0.13 0.01 -0.04 4.32 4.18 1a4kH1 THR 54 HG23 0.02 0.03 0.04 -0.04 1.22 1.27 1a4kH1 GLY 55 H 0.00 0.09 -0.04 -0.55 8.43 7.93 1a4kH1 GLY 55 HA2 0.01 0.13 0.28 -0.51 4.01 3.92 1a4kH1 GLY 55 HA3 0.01 0.13 0.58 -0.51 4.01 4.23 1a4kH1 GLU 56 H -0.07 -0.11 -0.09 -0.55 8.60 7.78 1a4kH1 GLU 56 HA -0.08 0.26 0.60 -0.75 4.29 4.31 1a4kH1 GLU 56 HB2 -0.17 -0.12 0.10 -0.04 2.09 1.86 1a4kH1 GLU 56 HB3 -0.11 0.13 -0.00 -0.04 1.99 1.96 1a4kH1 GLU 56 HG2 -0.03 -0.13 -0.11 -0.04 2.34 2.03 1a4kH1 GLU 56 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1a4kH1 PRO 57 HA -0.29 0.14 0.87 -0.51 4.44 4.66 1a4kH1 PRO 57 HB2 -0.68 -0.02 0.02 -0.04 2.28 1.56 1a4kH1 PRO 57 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1a4kH1 PRO 57 HG2 -0.10 -0.01 0.16 -0.04 2.03 2.04 1a4kH1 PRO 57 HG3 0.02 0.11 0.17 -0.04 2.03 2.28 1a4kH1 PRO 57 HD2 -0.07 0.03 0.29 -0.04 3.68 3.89 1a4kH1 PRO 57 HD3 -0.04 0.35 0.41 -0.04 3.65 4.32 1a4kH1 THR 58 H -0.44 0.87 0.42 -0.55 8.28 8.58 1a4kH1 THR 58 HA -0.18 0.14 0.88 -0.75 4.39 4.48 1a4kH1 THR 58 HB -0.46 -0.07 0.15 -0.04 4.32 3.90 1a4kH1 THR 58 HG23 0.34 -0.00 -0.14 -0.04 1.22 1.38 1a4kH1 TYR 59 H 0.04 0.19 0.12 -0.55 8.29 8.08 1a4kH1 TYR 59 HA -0.00 0.23 1.08 -0.75 4.56 5.11 1a4kH1 TYR 59 HB2 -0.03 -0.07 0.02 -0.04 3.06 2.94 1a4kH1 TYR 59 HB3 -0.06 0.22 -0.03 -0.04 2.98 3.06 1a4kH1 TYR 59 HD2 -0.49 0.03 -0.02 -0.04 7.15 6.63 1a4kH1 TYR 59 HE2 -0.89 -0.05 -0.09 -0.04 6.85 5.78 1a4kH1 ALA 60 H 0.10 0.72 0.18 -0.55 8.40 8.86 1a4kH1 ALA 60 HA 0.39 0.02 0.39 -0.75 4.34 4.39 1a4kH1 ALA 60 HB3 0.36 -0.02 -0.08 -0.04 1.41 1.63 1a4kH1 ASP 61 H 0.23 0.14 0.15 -0.55 8.40 8.37 1a4kH1 ASP 61 HA 0.11 0.14 0.38 -0.75 4.63 4.51 1a4kH1 ASP 61 HB2 0.12 -0.03 0.15 -0.04 2.71 2.91 1a4kH1 ASP 61 HB3 0.07 0.04 0.05 -0.04 2.70 2.82 1a4kH1 ASP 62 H 0.12 0.08 -0.21 -0.55 8.40 7.84 1a4kH1 ASP 62 HA -0.14 0.10 0.41 -0.75 4.63 4.25 1a4kH1 ASP 62 HB2 -0.04 -0.00 0.03 -0.04 2.71 2.66 1a4kH1 ASP 62 HB3 -0.50 0.05 0.11 -0.04 2.70 2.31 1a4kH1 PHE 63 H 0.08 0.41 -0.97 -0.55 8.34 7.31 1a4kH1 PHE 63 HA -0.17 0.16 0.77 -0.75 4.62 4.62 1a4kH1 PHE 63 HB2 -0.16 0.07 0.13 -0.04 3.15 3.15 1a4kH1 PHE 63 HB3 -0.66 -0.07 0.20 -0.04 3.06 2.49 1a4kH1 PHE 63 HD2 -1.16 -0.07 -0.09 -0.04 7.28 5.92 1a4kH1 PHE 63 HE2 -0.06 0.01 -0.13 -0.04 7.38 7.16 1a4kH1 PHE 63 HZ -0.00 -0.01 -0.11 -0.04 7.32 7.16 1a4kH1 LYS 64 H 0.02 0.30 -0.05 -0.55 8.42 8.14 1a4kH1 LYS 64 HA -0.11 0.15 0.92 -0.75 4.32 4.53 1a4kH1 LYS 64 HB2 0.01 0.04 0.20 -0.04 1.87 2.08 1a4kH1 LYS 64 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1a4kH1 LYS 64 HG2 0.08 0.11 -0.25 -0.04 1.46 1.36 1a4kH1 LYS 64 HG3 0.06 -0.05 -0.01 -0.04 1.46 1.43 1a4kH1 LYS 64 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1a4kH1 LYS 64 HD3 0.09 0.00 -0.07 -0.04 1.68 1.66 1a4kH1 LYS 64 HE2 0.07 -0.03 -0.00 -0.04 2.99 2.99 1a4kH1 LYS 64 HE3 0.16 -0.04 0.00 -0.04 2.99 3.08 1a4kH1 GLY 65 H -0.15 0.27 0.07 -0.55 8.43 8.07 1a4kH1 GLY 65 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 1a4kH1 GLY 65 HA3 -0.04 0.19 0.83 -0.51 4.01 4.48 1a4kH1 ARG 66 H -0.04 0.14 -0.06 -0.55 8.46 7.94 1a4kH1 ARG 66 HA -0.22 0.16 0.72 -0.75 4.34 4.24 1a4kH1 ARG 66 HB2 -0.66 -0.02 0.01 -0.04 1.90 1.19 1a4kH1 ARG 66 HB3 -0.40 0.14 0.14 -0.04 1.80 1.63 1a4kH1 ARG 66 HG2 -0.15 0.02 -0.10 -0.04 1.67 1.40 1a4kH1 ARG 66 HG3 -0.12 -0.13 -0.13 -0.04 1.67 1.26 1a4kH1 ARG 66 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1a4kH1 ARG 66 HD3 -0.05 -0.05 -0.04 -0.04 3.22 3.04 1a4kH1 PHE 67 H 0.05 0.00 -0.05 -0.55 8.34 7.78 1a4kH1 PHE 67 HA -0.16 0.53 1.03 -0.75 4.62 5.28 1a4kH1 PHE 67 HB2 -0.23 0.13 0.09 -0.04 3.15 3.11 1a4kH1 PHE 67 HB3 -0.13 -0.03 0.02 -0.04 3.06 2.88 1a4kH1 PHE 67 HD2 -0.03 -0.02 -0.13 -0.04 7.28 7.06 1a4kH1 PHE 67 HE2 0.10 0.01 -0.10 -0.04 7.38 7.36 1a4kH1 PHE 67 HZ 0.21 0.01 -0.08 -0.04 7.32 7.41 1a4kH1 ALA 68 H -0.05 0.40 0.28 -0.55 8.40 8.48 1a4kH1 ALA 68 HA -0.11 0.09 0.72 -0.75 4.34 4.29 1a4kH1 ALA 68 HB3 -0.06 0.02 -0.10 -0.04 1.41 1.23 1a4kH1 PHE 69 H 0.17 0.16 0.13 -0.55 8.34 8.24 1a4kH1 PHE 69 HA 0.04 0.39 0.96 -0.75 4.62 5.26 1a4kH1 PHE 69 HB2 -0.05 -0.05 0.05 -0.04 3.15 3.06 1a4kH1 PHE 69 HB3 0.16 0.02 -0.01 -0.04 3.06 3.20 1a4kH1 PHE 69 HD2 -0.28 0.05 -0.21 -0.04 7.28 6.80 1a4kH1 PHE 69 HE2 -0.25 0.07 -0.10 -0.04 7.38 7.06 1a4kH1 PHE 69 HZ -0.11 0.06 -0.31 -0.04 7.32 6.92 1a4kH1 SER 70 H 0.31 0.48 0.35 -0.55 8.46 9.05 1a4kH1 SER 70 HA 0.17 0.19 0.80 -0.75 4.49 4.90 1a4kH1 SER 70 HB2 0.13 0.00 0.10 -0.04 3.95 4.14 1a4kH1 SER 70 HB3 0.13 0.04 -0.26 -0.04 3.93 3.79 1a4kH1 LEU 71 H 0.18 0.21 0.20 -0.55 8.37 8.42 1a4kH1 LEU 71 HA 0.22 0.28 1.14 -0.75 4.35 5.24 1a4kH1 LEU 71 HB2 0.15 0.00 0.05 -0.04 1.64 1.80 1a4kH1 LEU 71 HB3 0.25 -0.08 -0.00 -0.04 1.64 1.77 1a4kH1 LEU 71 HG 0.14 -0.02 -0.32 -0.04 1.64 1.41 1a4kH1 LEU 71 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 1a4kH1 LEU 71 HD23 0.30 0.01 -0.05 -0.04 0.89 1.10 1a4kH1 GLU 72 H 0.15 0.73 0.14 -0.55 8.60 9.06 1a4kH1 GLU 72 HA 0.15 0.16 0.77 -0.75 4.29 4.61 1a4kH1 GLU 72 HB2 0.34 0.08 -0.13 -0.04 2.09 2.34 1a4kH1 GLU 72 HB3 0.07 -0.12 0.17 -0.04 1.99 2.06 1a4kH1 GLU 72 HG2 0.25 0.10 -0.04 -0.04 2.34 2.61 1a4kH1 GLU 72 HG3 0.26 0.03 -0.06 -0.04 2.34 2.54 1a4kH1 THR 73 H 0.12 0.25 -0.07 -0.55 8.28 8.03 1a4kH1 THR 73 HA 0.15 0.08 0.39 -0.75 4.39 4.27 1a4kH1 THR 73 HB 0.08 -0.02 0.13 -0.04 4.32 4.46 1a4kH1 THR 73 HG23 0.08 0.02 -0.14 -0.04 1.22 1.14 1a4kH1 SER 74 H 0.01 0.11 -0.07 -0.55 8.46 7.97 1a4kH1 SER 74 HA -0.02 0.08 0.39 -0.75 4.49 4.18 1a4kH1 SER 74 HB2 -0.01 0.05 0.02 -0.04 3.95 3.97 1a4kH1 SER 74 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 1a4kH1 ALA 75 H -0.07 0.19 -0.48 -0.55 8.40 7.50 1a4kH1 ALA 75 HA -0.11 0.19 0.80 -0.75 4.34 4.47 1a4kH1 ALA 75 HB3 -0.04 -0.01 0.04 -0.04 1.41 1.36 1a4kH1 SER 76 H -0.42 0.47 -0.14 -0.55 8.46 7.83 1a4kH1 SER 76 HA -2.32 -0.04 0.34 -0.75 4.49 1.71 1a4kH1 SER 76 HB2 -0.38 0.25 0.27 -0.04 3.95 4.05 1a4kH1 SER 76 HB3 -0.67 -0.14 0.16 -0.04 3.93 3.24 1a4kH1 THR 77 H -0.33 0.25 -0.20 -0.55 8.28 7.45 1a4kH1 THR 77 HA -0.16 0.36 1.10 -0.75 4.39 4.93 1a4kH1 THR 77 HB -0.16 -0.12 -0.05 -0.04 4.32 3.96 1a4kH1 THR 77 HG23 -0.52 -0.01 -0.23 -0.04 1.22 0.42 1a4kH1 ALA 78 H -0.11 0.55 0.34 -0.55 8.40 8.64 1a4kH1 ALA 78 HA 0.08 0.19 1.02 -0.75 4.34 4.88 1a4kH1 ALA 78 HB3 0.17 0.00 0.02 -0.04 1.41 1.56 1a4kH1 TYR 79 H 0.27 0.72 0.35 -0.55 8.29 9.08 1a4kH1 TYR 79 HA 0.14 0.35 1.18 -0.75 4.56 5.47 1a4kH1 TYR 79 HB2 0.07 -0.10 -0.04 -0.04 3.06 2.95 1a4kH1 TYR 79 HB3 0.00 0.05 -0.11 -0.04 2.98 2.89 1a4kH1 TYR 79 HD2 0.06 0.04 -0.40 -0.04 7.15 6.81 1a4kH1 TYR 79 HE2 0.04 -0.02 -0.27 -0.04 6.85 6.56 1a4kH1 LEU 80 H -0.14 0.78 0.29 -0.55 8.37 8.76 1a4kH1 LEU 80 HA -0.31 0.18 0.90 -0.75 4.35 4.38 1a4kH1 LEU 80 HB2 -2.75 -0.01 -0.15 -0.04 1.64 -1.31 1a4kH1 LEU 80 HB3 -0.89 -0.08 0.09 -0.04 1.64 0.72 1a4kH1 LEU 80 HG -1.49 -0.02 -0.13 -0.04 1.64 -0.05 1a4kH1 LEU 80 HD13 -0.58 -0.01 -0.18 -0.04 0.93 0.12 1a4kH1 LEU 80 HD23 -0.09 0.01 -0.21 -0.04 0.89 0.55 1a4kH1 GLN 81 H -0.06 0.50 0.27 -0.55 8.47 8.62 1a4kH1 GLN 81 HA -0.15 0.32 1.21 -0.75 4.36 4.99 1a4kH1 GLN 81 HB2 -0.08 -0.05 -0.01 -0.04 2.15 1.98 1a4kH1 GLN 81 HB3 -0.06 0.04 0.11 -0.04 2.02 2.06 1a4kH1 GLN 81 HG2 -0.13 -0.01 -0.33 -0.04 2.40 1.89 1a4kH1 GLN 81 HG3 -0.13 0.12 -0.15 -0.04 2.39 2.19 1a4kH1 GLN 81 HE21 -0.08 -0.03 -0.10 -0.04 6.97 6.72 1a4kH1 GLN 81 HE22 -0.10 0.01 -0.14 -0.04 7.69 7.42 1a4kH1 ILE 82 H -0.19 0.48 0.26 -0.55 8.25 8.25 1a4kH1 ILE 82 HA -0.45 0.36 0.89 -0.75 4.18 4.23 1a4kH1 ILE 82 HB -0.22 -0.10 0.03 -0.04 1.89 1.56 1a4kH1 ILE 82 HG12 -0.16 0.04 -0.32 -0.04 1.49 1.01 1a4kH1 ILE 82 HG13 -0.29 -0.05 -0.28 -0.04 1.21 0.55 1a4kH1 ILE 82 HG23 -0.62 0.03 -0.14 -0.04 0.93 0.16 1a4kH1 ILE 82 HD13 -0.37 -0.00 -0.14 -0.04 0.88 0.33 1a4kH1 ASN 1082 H -0.30 0.44 0.21 -0.55 8.53 8.34 1a4kH1 ASN 1082 HA -0.13 0.15 1.00 -0.75 4.76 5.02 1a4kH1 ASN 1082 HB2 -0.10 -0.04 0.09 -0.04 2.88 2.79 1a4kH1 ASN 1082 HB3 -0.13 -0.00 -0.03 -0.04 2.79 2.58 1a4kH1 ASN 1082 HD21 -0.11 0.03 -0.03 -0.04 7.03 6.88 1a4kH1 ASN 1082 HD22 -0.10 -0.03 -0.03 -0.04 7.74 7.53 1a4kH1 ASN 2082 H -0.09 0.23 0.03 -0.55 8.53 8.16 1a4kH1 ASN 2082 HA -0.06 0.06 0.35 -0.75 4.76 4.35 1a4kH1 ASN 2082 HB2 -0.10 0.12 -0.09 -0.04 2.88 2.77 1a4kH1 ASN 2082 HB3 -0.06 -0.04 0.17 -0.04 2.79 2.82 1a4kH1 ASN 2082 HD21 -0.05 -0.02 0.03 -0.04 7.03 6.95 1a4kH1 ASN 2082 HD22 -0.05 0.07 0.12 -0.04 7.74 7.84 1a4kH1 LEU 3082 H -0.07 0.54 -0.24 -0.55 8.37 8.05 1a4kH1 LEU 3082 HA -0.07 0.08 0.16 -0.75 4.35 3.77 1a4kH1 LEU 3082 HB2 -0.04 0.08 -0.17 -0.04 1.64 1.46 1a4kH1 LEU 3082 HB3 -0.01 -0.04 -0.32 -0.04 1.64 1.23 1a4kH1 LEU 3082 HG -0.01 0.01 -0.26 -0.04 1.64 1.34 1a4kH1 LEU 3082 HD13 -0.09 0.01 -0.21 -0.04 0.93 0.60 1a4kH1 LEU 3082 HD23 -0.05 0.02 -0.41 -0.04 0.89 0.41 1a4kH1 LYS 83 H 0.02 0.26 0.14 -0.55 8.42 8.28 1a4kH1 LYS 83 HA 0.01 0.12 0.63 -0.75 4.32 4.32 1a4kH1 LYS 83 HB2 0.02 -0.09 0.16 -0.04 1.87 1.92 1a4kH1 LYS 83 HB3 0.00 0.20 -0.05 -0.04 1.79 1.90 1a4kH1 LYS 83 HG2 0.02 0.12 -0.06 -0.04 1.46 1.50 1a4kH1 LYS 83 HG3 0.05 -0.20 -0.15 -0.04 1.46 1.13 1a4kH1 LYS 83 HD2 0.04 0.03 -0.04 -0.04 1.69 1.68 1a4kH1 LYS 83 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 1a4kH1 LYS 83 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1a4kH1 LYS 83 HE3 -0.01 0.15 -0.04 -0.04 2.99 3.05 1a4kH1 ASN 84 H 0.03 0.19 0.16 -0.55 8.53 8.36 1a4kH1 ASN 84 HA 0.06 0.18 0.47 -0.75 4.76 4.71 1a4kH1 ASN 84 HB2 0.04 -0.05 0.17 -0.04 2.88 3.00 1a4kH1 ASN 84 HB3 0.05 0.07 0.08 -0.04 2.79 2.95 1a4kH1 ASN 84 HD21 0.02 0.01 0.07 -0.04 7.03 7.08 1a4kH1 ASN 84 HD22 0.02 -0.00 0.08 -0.04 7.74 7.80 1a4kH1 GLU 85 H 0.05 0.04 -0.18 -0.55 8.60 7.97 1a4kH1 GLU 85 HA 0.07 0.10 0.34 -0.75 4.29 4.04 1a4kH1 GLU 85 HB2 0.08 -0.00 -0.05 -0.04 2.09 2.07 1a4kH1 GLU 85 HB3 0.08 0.06 0.04 -0.04 1.99 2.13 1a4kH1 GLU 85 HG2 0.04 0.04 0.02 -0.04 2.34 2.39 1a4kH1 GLU 85 HG3 0.04 0.05 0.04 -0.04 2.34 2.43 1a4kH1 ASP 86 H 0.10 0.36 -0.61 -0.55 8.40 7.71 1a4kH1 ASP 86 HA 0.28 0.09 0.45 -0.75 4.63 4.70 1a4kH1 ASP 86 HB2 0.10 0.09 -0.03 -0.04 2.71 2.84 1a4kH1 ASP 86 HB3 0.20 -0.02 -0.00 -0.04 2.70 2.83 1a4kH1 THR 87 H 0.11 0.66 -0.12 -0.55 8.28 8.38 1a4kH1 THR 87 HA 0.11 0.31 0.64 -0.75 4.39 4.70 1a4kH1 THR 87 HB 0.08 0.05 0.27 -0.04 4.32 4.68 1a4kH1 THR 87 HG23 0.07 -0.02 0.03 -0.04 1.22 1.26 1a4kH1 ALA 88 H 0.09 0.45 0.50 -0.55 8.40 8.89 1a4kH1 ALA 88 HA -0.06 0.04 0.42 -0.75 4.34 3.99 1a4kH1 ALA 88 HB3 -0.25 0.01 -0.32 -0.04 1.41 0.82 1a4kH1 THR 89 H -0.23 0.50 0.13 -0.55 8.28 8.14 1a4kH1 THR 89 HA -0.15 0.16 0.77 -0.75 4.39 4.41 1a4kH1 THR 89 HB -0.29 0.05 0.13 -0.04 4.32 4.17 1a4kH1 THR 89 HG23 -0.67 -0.01 -0.32 -0.04 1.22 0.17 1a4kH1 TYR 90 H 0.02 0.69 0.19 -0.55 8.29 8.64 1a4kH1 TYR 90 HA 0.02 0.21 0.94 -0.75 4.56 4.98 1a4kH1 TYR 90 HB2 0.03 0.05 0.14 -0.04 3.06 3.24 1a4kH1 TYR 90 HB3 0.14 -0.02 -0.09 -0.04 2.98 2.97 1a4kH1 TYR 90 HD2 0.01 0.06 -0.12 -0.04 7.15 7.05 1a4kH1 TYR 90 HE2 0.08 0.06 -0.07 -0.04 6.85 6.87 1a4kH1 PHE 91 H 0.24 0.69 0.26 -0.55 8.34 8.97 1a4kH1 PHE 91 HA 0.14 0.02 0.76 -0.75 4.62 4.79 1a4kH1 PHE 91 HB2 0.10 0.03 0.12 -0.04 3.15 3.36 1a4kH1 PHE 91 HB3 0.08 0.00 -0.11 -0.04 3.06 2.99 1a4kH1 PHE 91 HD2 0.18 0.05 -0.16 -0.04 7.28 7.32 1a4kH1 PHE 91 HE2 0.06 0.10 -0.16 -0.04 7.38 7.34 1a4kH1 PHE 91 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 1a4kH1 CYS 92 H 0.10 0.10 0.18 -0.55 8.50 8.33 1a4kH1 CYS 92 HA -1.05 0.26 0.75 -0.75 4.58 3.78 1a4kH1 CYS 92 HB2 -0.45 0.04 -0.05 -0.04 2.97 2.48 1a4kH1 CYS 92 HB3 -0.14 -0.11 0.13 -0.04 2.97 2.81 1a4kH1 VAL 93 H -0.61 0.79 0.32 -0.55 8.24 8.18 1a4kH1 VAL 93 HA -0.38 0.31 1.19 -0.75 4.13 4.50 1a4kH1 VAL 93 HB -0.72 -0.09 -0.07 -0.04 2.12 1.20 1a4kH1 VAL 93 HG13 -1.14 0.02 -0.26 -0.04 0.97 -0.45 1a4kH1 VAL 93 HG23 -1.12 0.02 -0.37 -0.04 0.95 -0.56 1a4kH1 GLN 94 H -0.21 0.71 0.30 -0.55 8.47 8.73 1a4kH1 GLN 94 HA -0.14 0.27 0.84 -0.75 4.36 4.57 1a4kH1 GLN 94 HB2 -0.34 0.03 0.19 -0.04 2.15 1.99 1a4kH1 GLN 94 HB3 -0.83 -0.02 -0.03 -0.04 2.02 1.10 1a4kH1 GLN 94 HG2 -0.10 0.01 -0.15 -0.04 2.40 2.12 1a4kH1 GLN 94 HG3 -0.16 -0.04 -0.20 -0.04 2.39 1.96 1a4kH1 GLN 94 HE21 -0.38 -0.04 -0.04 -0.04 6.97 6.47 1a4kH1 GLN 94 HE22 -0.35 -0.04 -0.00 -0.04 7.69 7.26 1a4kH1 ALA 95 H 0.00 0.51 0.39 -0.55 8.40 8.75 1a4kH1 ALA 95 HA 0.00 0.07 1.18 -0.75 4.34 4.84 1a4kH1 ALA 95 HB3 -0.04 -0.00 -0.06 -0.04 1.41 1.26 1a4kH1 GLU 96 H -0.01 0.32 0.28 -0.55 8.60 8.64 1a4kH1 GLU 96 HA -0.01 0.20 0.89 -0.75 4.29 4.61 1a4kH1 GLU 96 HB2 0.13 0.09 0.09 -0.04 2.09 2.36 1a4kH1 GLU 96 HB3 -0.02 -0.13 0.12 -0.04 1.99 1.91 1a4kH1 GLU 96 HG2 -0.12 0.08 0.13 -0.04 2.34 2.39 1a4kH1 GLU 96 HG3 -0.05 0.10 0.04 -0.04 2.34 2.39 1a4kH1 ARG 97 H -0.12 0.21 0.16 -0.55 8.46 8.16 1a4kH1 ARG 97 HA -0.19 0.11 0.35 -0.75 4.34 3.86 1a4kH1 ARG 97 HB2 -0.12 0.03 0.14 -0.04 1.90 1.91 1a4kH1 ARG 97 HB3 -0.10 -0.07 0.15 -0.04 1.80 1.74 1a4kH1 ARG 97 HG2 -0.09 0.05 -0.15 -0.04 1.67 1.44 1a4kH1 ARG 97 HG3 -0.12 0.01 -0.00 -0.04 1.67 1.51 1a4kH1 ARG 97 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 1a4kH1 ARG 97 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.10 1a4kH1 LEU 98 H -0.09 0.09 0.02 -0.55 8.37 7.83 1a4kH1 LEU 98 HA -0.08 0.12 0.37 -0.75 4.35 4.01 1a4kH1 LEU 98 HB2 -0.07 -0.06 0.11 -0.04 1.64 1.58 1a4kH1 LEU 98 HB3 -0.06 0.07 -0.06 -0.04 1.64 1.55 1a4kH1 LEU 98 HG -0.05 0.04 0.02 -0.04 1.64 1.61 1a4kH1 LEU 98 HD13 -0.06 -0.00 -0.01 -0.04 0.93 0.81 1a4kH1 LEU 98 HD23 -0.06 0.00 0.03 -0.04 0.89 0.81 1a4kH1 ARG 99 H -0.08 -0.02 -0.23 -0.55 8.46 7.58 1a4kH1 ARG 99 HA -0.08 0.21 0.70 -0.75 4.34 4.41 1a4kH1 ARG 99 HB2 -0.07 -0.09 -0.02 -0.04 1.90 1.68 1a4kH1 ARG 99 HB3 -0.07 0.05 0.03 -0.04 1.80 1.77 1a4kH1 ARG 99 HG2 -0.05 0.05 -0.09 -0.04 1.67 1.55 1a4kH1 ARG 99 HG3 -0.05 -0.09 -0.02 -0.04 1.67 1.46 1a4kH1 ARG 99 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.16 1a4kH1 ARG 99 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1a4kH1 ARG 100 H -0.15 0.25 -0.22 -0.55 8.46 7.78 1a4kH1 ARG 100 HA -0.28 0.06 0.29 -0.75 4.34 3.67 1a4kH1 ARG 100 HB2 -0.19 0.22 -0.16 -0.04 1.90 1.72 1a4kH1 ARG 100 HB3 -0.30 -0.08 0.22 -0.04 1.80 1.60 1a4kH1 ARG 100 HG2 -0.25 -0.08 0.01 -0.04 1.67 1.31 1a4kH1 ARG 100 HG3 -0.17 0.22 -0.09 -0.04 1.67 1.59 1a4kH1 ARG 100 HD2 -0.14 0.03 -0.08 -0.04 3.22 2.99 1a4kH1 ARG 100 HD3 -0.18 -0.06 -0.02 -0.04 3.22 2.92 1a4kH1 THR 1100 H -0.18 0.02 -0.01 -0.55 8.28 7.56 1a4kH1 THR 1100 HA -0.30 0.27 0.81 -0.75 4.39 4.41 1a4kH1 THR 1100 HB -0.02 0.07 -0.17 -0.04 4.32 4.15 1a4kH1 THR 1100 HG23 -0.07 0.05 -0.16 -0.04 1.22 0.99 1a4kH1 PHE 2100 H -0.03 0.25 0.00 -0.55 8.34 8.01 1a4kH1 PHE 2100 HA -0.18 0.12 0.63 -0.75 4.62 4.44 1a4kH1 PHE 2100 HB2 0.23 0.01 0.13 -0.04 3.15 3.48 1a4kH1 PHE 2100 HB3 -0.56 0.02 -0.05 -0.04 3.06 2.43 1a4kH1 PHE 2100 HD2 -0.03 0.02 -0.13 -0.04 7.28 7.10 1a4kH1 PHE 2100 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1a4kH1 PHE 2100 HZ -0.42 -0.02 -0.10 -0.04 7.32 6.74 1a4kH1 ASP 101 H 0.02 0.24 0.05 -0.55 8.40 8.17 1a4kH1 ASP 101 HA 0.10 0.02 0.37 -0.75 4.63 4.37 1a4kH1 ASP 101 HB2 -0.10 0.07 0.04 -0.04 2.71 2.69 1a4kH1 ASP 101 HB3 0.04 0.03 -0.07 -0.04 2.70 2.65 1a4kH1 TYR 102 H -0.04 0.38 0.07 -0.55 8.29 8.14 1a4kH1 TYR 102 HA 0.09 0.19 0.95 -0.75 4.56 5.04 1a4kH1 TYR 102 HB2 -0.14 -0.02 -0.14 -0.04 3.06 2.72 1a4kH1 TYR 102 HB3 -0.24 -0.10 0.12 -0.04 2.98 2.72 1a4kH1 TYR 102 HD2 -0.05 -0.10 -0.19 -0.04 7.15 6.77 1a4kH1 TYR 102 HE2 0.00 -0.10 -0.05 -0.04 6.85 6.65 1a4kH1 TRP 103 H -0.06 0.21 0.13 -0.55 7.97 7.70 1a4kH1 TRP 103 HA -0.17 0.10 0.90 -0.75 4.62 4.70 1a4kH1 TRP 103 HB2 -0.32 -0.00 0.09 -0.04 3.23 2.96 1a4kH1 TRP 103 HB3 -0.34 0.10 -0.01 -0.04 3.23 2.94 1a4kH1 TRP 103 HD1 -0.15 0.00 -0.24 -0.04 7.22 6.79 1a4kH1 TRP 103 HE1 0.01 0.13 -0.04 -0.04 10.20 10.27 1a4kH1 TRP 103 HE3 -0.87 0.05 -0.09 -0.04 7.59 6.65 1a4kH1 TRP 103 HZ2 -0.06 -0.02 -0.05 -0.04 7.44 7.27 1a4kH1 TRP 103 HZ3 -0.40 0.00 -0.10 -0.04 7.13 6.59 1a4kH1 TRP 103 HH2 -0.21 -0.04 -0.08 -0.04 7.19 6.81 1a4kH1 GLY 104 H 0.08 0.49 0.31 -0.55 8.43 8.76 1a4kH1 GLY 104 HA2 0.14 0.13 0.60 -0.51 4.01 4.37 1a4kH1 GLY 104 HA3 0.13 -0.06 0.40 -0.51 4.01 3.98 1a4kH1 ALA 105 H 0.13 0.13 0.18 -0.55 8.40 8.30 1a4kH1 ALA 105 HA 0.15 0.09 0.41 -0.75 4.34 4.24 1a4kH1 ALA 105 HB3 0.08 0.00 0.13 -0.04 1.41 1.59 1a4kH1 GLY 106 H 0.17 -0.11 -0.28 -0.55 8.43 7.66 1a4kH1 GLY 106 HA2 -0.06 0.07 0.27 -0.51 4.01 3.77 1a4kH1 GLY 106 HA3 -0.33 0.15 0.50 -0.51 4.01 3.82 1a4kH1 THR 107 H 0.00 0.57 0.21 -0.55 8.28 8.52 1a4kH1 THR 107 HA 0.02 0.20 0.93 -0.75 4.39 4.79 1a4kH1 THR 107 HB 0.13 -0.08 0.17 -0.04 4.32 4.51 1a4kH1 THR 107 HG23 0.05 -0.01 -0.26 -0.04 1.22 0.97 1a4kH1 THR 108 H -0.01 0.15 0.12 -0.55 8.28 8.00 1a4kH1 THR 108 HA 0.00 0.18 0.80 -0.75 4.39 4.62 1a4kH1 THR 108 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1a4kH1 THR 108 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 1a4kH1 VAL 109 H 0.09 0.64 0.37 -0.55 8.24 8.79 1a4kH1 VAL 109 HA 0.05 0.20 0.99 -0.75 4.13 4.62 1a4kH1 VAL 109 HB 0.35 0.08 0.16 -0.04 2.12 2.66 1a4kH1 VAL 109 HG13 0.06 -0.03 -0.32 -0.04 0.97 0.64 1a4kH1 VAL 109 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.74 1a4kH1 THR 110 H 0.03 0.82 0.32 -0.55 8.28 8.90 1a4kH1 THR 110 HA 0.06 0.10 0.94 -0.75 4.39 4.74 1a4kH1 THR 110 HB -0.01 0.00 0.19 -0.04 4.32 4.45 1a4kH1 THR 110 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13 1a4kH1 VAL 111 H 0.09 0.20 0.11 -0.55 8.24 8.08 1a4kH1 VAL 111 HA 0.06 0.41 0.84 -0.75 4.13 4.69 1a4kH1 VAL 111 HB 0.07 -0.04 -0.02 -0.04 2.12 2.08 1a4kH1 VAL 111 HG13 0.04 -0.05 -0.58 -0.04 0.97 0.33 1a4kH1 VAL 111 HG23 0.06 0.03 -0.33 -0.04 0.95 0.66 1a4kH1 SER 112 H 0.10 0.78 0.26 -0.55 8.46 9.06 1a4kH1 SER 112 HA 0.08 0.04 0.65 -0.75 4.49 4.50 1a4kH1 SER 112 HB2 0.17 0.06 0.08 -0.04 3.95 4.21 1a4kH1 SER 112 HB3 0.32 -0.02 -0.28 -0.04 3.93 3.92 1a4kH1 SER 113 H 0.02 0.15 0.13 -0.55 8.46 8.21 1a4kH1 SER 113 HA 0.03 0.18 0.71 -0.75 4.49 4.66 1a4kH1 SER 113 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 1a4kH1 SER 113 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 1a4kH1 ALA 114 H 0.04 -0.05 -0.60 -0.55 8.40 7.24 1a4kH1 ALA 114 HA -0.07 0.12 0.61 -0.75 4.34 4.24 1a4kH1 ALA 114 HB3 -0.38 0.00 -0.02 -0.04 1.41 0.97 1a4kH1 SER 115 H -0.01 0.13 0.08 -0.55 8.46 8.11 1a4kH1 SER 115 HA 0.14 0.21 0.87 -0.75 4.49 4.95 1a4kH1 SER 115 HB2 0.07 0.14 -0.05 -0.04 3.95 4.07 1a4kH1 SER 115 HB3 0.06 -0.01 0.07 -0.04 3.93 4.01 1a4kH1 THR 116 H 0.14 0.08 0.12 -0.55 8.28 8.08 1a4kH1 THR 116 HA 0.32 0.36 0.52 -0.75 4.39 4.84 1a4kH1 THR 116 HB 0.12 -0.08 0.09 -0.04 4.32 4.40 1a4kH1 THR 116 HG23 0.20 0.11 -0.32 -0.04 1.22 1.16 1a4kH1 LYS 117 H 0.31 0.62 0.32 -0.55 8.42 9.11 1a4kH1 LYS 117 HA 0.10 0.10 0.90 -0.75 4.32 4.66 1a4kH1 LYS 117 HB2 0.16 -0.03 -0.05 -0.04 1.87 1.92 1a4kH1 LYS 117 HB3 0.09 0.15 -0.01 -0.04 1.79 1.98 1a4kH1 LYS 117 HG2 0.07 0.08 -0.07 -0.04 1.46 1.50 1a4kH1 LYS 117 HG3 0.04 -0.07 -0.11 -0.04 1.46 1.28 1a4kH1 LYS 117 HD2 0.04 0.06 0.06 -0.04 1.69 1.81 1a4kH1 LYS 117 HD3 0.03 -0.08 0.00 -0.04 1.68 1.60 1a4kH1 LYS 117 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 1a4kH1 LYS 117 HE3 0.04 -0.06 -0.09 -0.04 2.99 2.83 1a4kH1 GLY 118 H 0.06 0.11 0.10 -0.55 8.43 8.15 1a4kH1 GLY 118 HA2 -0.09 0.01 0.44 -0.51 4.01 3.86 1a4kH1 GLY 118 HA3 0.01 0.02 0.32 -0.51 4.01 3.84 1a4kH1 PRO 119 HA 0.00 0.43 0.56 -0.51 4.44 4.92 1a4kH1 PRO 119 HB2 -0.14 -0.02 -0.18 -0.04 2.28 1.90 1a4kH1 PRO 119 HB3 -0.19 -0.00 -0.21 -0.04 2.02 1.57 1a4kH1 PRO 119 HG2 -0.18 -0.04 -0.20 -0.04 2.03 1.57 1a4kH1 PRO 119 HG3 -0.38 0.01 -0.15 -0.04 2.03 1.48 1a4kH1 PRO 119 HD2 -0.10 0.02 0.12 -0.04 3.68 3.68 1a4kH1 PRO 119 HD3 -0.33 0.11 0.15 -0.04 3.65 3.53 1a4kH1 SER 120 H -0.11 0.42 0.27 -0.55 8.46 8.50 1a4kH1 SER 120 HA -0.22 0.13 0.82 -0.75 4.49 4.46 1a4kH1 SER 120 HB2 -0.42 -0.04 0.11 -0.04 3.95 3.56 1a4kH1 SER 120 HB3 -0.54 -0.02 0.02 -0.04 3.93 3.35 1a4kH1 VAL 121 H -0.32 0.19 0.06 -0.55 8.24 7.62 1a4kH1 VAL 121 HA -0.28 0.30 1.03 -0.75 4.13 4.43 1a4kH1 VAL 121 HB -0.14 -0.01 0.03 -0.04 2.12 1.95 1a4kH1 VAL 121 HG13 -0.11 -0.00 -0.29 -0.04 0.97 0.53 1a4kH1 VAL 121 HG23 -0.16 -0.00 -0.29 -0.04 0.95 0.46 1a4kH1 PHE 122 H -0.18 0.66 0.25 -0.55 8.34 8.52 1a4kH1 PHE 122 HA 0.02 0.18 0.83 -0.75 4.62 4.90 1a4kH1 PHE 122 HB2 0.04 -0.03 0.10 -0.04 3.15 3.22 1a4kH1 PHE 122 HB3 0.03 0.05 0.08 -0.04 3.06 3.18 1a4kH1 PHE 122 HD2 0.02 0.03 -0.04 -0.04 7.28 7.26 1a4kH1 PHE 122 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 1a4kH1 PHE 122 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 1a4kH1 PRO 123 HA 0.14 0.11 0.60 -0.51 4.44 4.78 1a4kH1 PRO 123 HB2 0.10 -0.06 -0.01 -0.04 2.28 2.28 1a4kH1 PRO 123 HB3 0.12 0.12 0.05 -0.04 2.02 2.26 1a4kH1 PRO 123 HG2 0.10 0.03 0.11 -0.04 2.03 2.22 1a4kH1 PRO 123 HG3 0.10 0.12 0.09 -0.04 2.03 2.30 1a4kH1 PRO 123 HD2 0.16 0.06 0.22 -0.04 3.68 4.09 1a4kH1 PRO 123 HD3 0.22 0.17 0.30 -0.04 3.65 4.30 1a4kH1 LEU 124 H 0.17 0.46 0.06 -0.55 8.37 8.51 1a4kH1 LEU 124 HA 0.09 0.18 0.75 -0.75 4.35 4.62 1a4kH1 LEU 124 HB2 0.16 -0.03 -0.49 -0.04 1.64 1.24 1a4kH1 LEU 124 HB3 0.09 -0.06 0.04 -0.04 1.64 1.67 1a4kH1 LEU 124 HG 0.08 0.01 -0.13 -0.04 1.64 1.55 1a4kH1 LEU 124 HD13 0.08 0.05 -0.08 -0.04 0.93 0.94 1a4kH1 LEU 124 HD23 0.14 -0.02 -0.33 -0.04 0.89 0.63 1a4kH1 ALA 125 H 0.06 0.23 -0.19 -0.55 8.40 7.95 1a4kH1 ALA 125 HA 0.06 0.09 0.35 -0.75 4.34 4.09 1a4kH1 ALA 125 HB3 0.04 0.03 -0.04 -0.04 1.41 1.40 1a4kH1 PRO 126 HA -0.02 -0.14 0.56 -0.51 4.44 4.33 1a4kH1 PRO 126 HB2 -0.04 0.08 0.15 -0.04 2.28 2.42 1a4kH1 PRO 126 HB3 -0.08 0.02 0.03 -0.04 2.02 1.95 1a4kH1 PRO 126 HG2 0.01 0.13 0.09 -0.04 2.03 2.22 1a4kH1 PRO 126 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 1a4kH1 PRO 126 HD2 0.04 0.15 0.12 -0.04 3.68 3.94 1a4kH1 PRO 126 HD3 0.03 0.08 0.21 -0.04 3.65 3.93 1a4kH1 SER 127 H 0.00 0.34 0.25 -0.55 8.46 8.50 1a4kH1 SER 127 HA 0.00 -0.05 0.44 -0.75 4.49 4.13 1a4kH1 SER 127 HB2 -0.00 0.51 0.30 -0.04 3.95 4.72 1a4kH1 SER 127 HB3 -0.00 -0.17 0.19 -0.04 3.93 3.90 1a4kH1 SER 128 H 0.01 0.13 0.08 -0.55 8.46 8.13 1a4kH1 SER 128 HA 0.01 0.18 0.36 -0.75 4.49 4.28 1a4kH1 SER 128 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1a4kH1 SER 128 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1a4kH1 LYS 129 H 0.00 -0.15 -0.22 -0.55 8.42 7.49 1a4kH1 LYS 129 HA 0.01 0.23 0.72 -0.75 4.32 4.53 1a4kH1 LYS 129 HB2 0.00 -0.02 -0.05 -0.04 1.87 1.77 1a4kH1 LYS 129 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1a4kH1 LYS 129 HG2 0.00 0.15 -0.20 -0.04 1.46 1.38 1a4kH1 LYS 129 HG3 0.00 -0.17 -0.41 -0.04 1.46 0.84 1a4kH1 LYS 129 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1a4kH1 LYS 129 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1a4kH1 LYS 129 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1a4kH1 LYS 129 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1a4kH1 SER 130 H 0.00 -0.08 -0.19 -0.55 8.46 7.65 1a4kH1 SER 130 HA 0.00 0.19 0.91 -0.75 4.49 4.84 1a4kH1 SER 130 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.90 1a4kH1 SER 130 HB3 -0.00 -0.04 0.22 -0.04 3.93 4.06 1a4kH1 THR 131 H 0.00 0.21 -0.07 -0.55 8.28 7.88 1a4kH1 THR 131 HA 0.00 0.26 0.76 -0.75 4.39 4.65 1a4kH1 THR 131 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1a4kH1 THR 131 HG23 0.02 0.02 0.08 -0.04 1.22 1.30 1a4kH1 SER 132 H -0.00 0.16 -0.25 -0.55 8.46 7.82 1a4kH1 SER 132 HA -0.00 0.12 0.65 -0.75 4.49 4.51 1a4kH1 SER 132 HB2 0.00 -0.04 -0.05 -0.04 3.95 3.82 1a4kH1 SER 132 HB3 -0.00 -0.03 -0.08 -0.04 3.93 3.78 1a4kH1 GLY 133 H -0.01 0.04 -0.02 -0.55 8.43 7.91 1a4kH1 GLY 133 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1a4kH1 GLY 133 HA3 -0.01 0.24 0.80 -0.51 4.01 4.53 1a4kH1 GLY 134 H -0.01 0.10 0.12 -0.55 8.43 8.09 1a4kH1 GLY 134 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 1a4kH1 GLY 134 HA3 -0.01 0.10 0.45 -0.51 4.01 4.04 1a4kH1 THR 135 H -0.02 0.29 0.39 -0.55 8.28 8.39 1a4kH1 THR 135 HA -0.04 0.04 1.13 -0.75 4.39 4.76 1a4kH1 THR 135 HB -0.06 0.13 -0.01 -0.04 4.32 4.34 1a4kH1 THR 135 HG23 -0.05 -0.05 -0.36 -0.04 1.22 0.72 1a4kH1 ALA 136 H -0.08 0.68 0.30 -0.55 8.40 8.75 1a4kH1 ALA 136 HA -0.04 0.23 0.95 -0.75 4.34 4.72 1a4kH1 ALA 136 HB3 -0.06 -0.04 -0.07 -0.04 1.41 1.19 1a4kH1 ALA 137 H -0.05 0.06 0.06 -0.55 8.40 7.93 1a4kH1 ALA 137 HA -0.05 0.10 0.38 -0.75 4.34 4.02 1a4kH1 ALA 137 HB3 -0.03 -0.03 0.17 -0.04 1.41 1.49 1a4kH1 LEU 138 H -0.05 0.03 0.01 -0.55 8.37 7.81 1a4kH1 LEU 138 HA -0.07 0.06 0.46 -0.75 4.35 4.04 1a4kH1 LEU 138 HB2 -0.27 -0.12 -0.41 -0.04 1.64 0.80 1a4kH1 LEU 138 HB3 -0.38 0.43 0.41 -0.04 1.64 2.06 1a4kH1 LEU 138 HG -0.20 -0.06 0.00 -0.04 1.64 1.34 1a4kH1 LEU 138 HD13 -0.95 -0.01 -0.15 -0.04 0.93 -0.22 1a4kH1 LEU 138 HD23 -0.65 -0.00 -0.27 -0.04 0.89 -0.08 1a4kH1 GLY 139 H 0.09 0.39 0.29 -0.55 8.43 8.64 1a4kH1 GLY 139 HA2 0.15 0.16 0.77 -0.51 4.01 4.59 1a4kH1 GLY 139 HA3 0.15 -0.02 0.30 -0.51 4.01 3.94 1a4kH1 CYS 140 H 0.36 0.39 0.18 -0.55 8.50 8.88 1a4kH1 CYS 140 HA 0.19 0.12 0.77 -0.75 4.58 4.92 1a4kH1 CYS 140 HB2 0.23 0.04 -0.05 -0.04 2.97 3.15 1a4kH1 CYS 140 HB3 -0.01 -0.02 -0.11 -0.04 2.97 2.78 1a4kH1 LEU 141 H 0.13 0.71 0.16 -0.55 8.37 8.82 1a4kH1 LEU 141 HA 0.12 0.18 1.08 -0.75 4.35 4.98 1a4kH1 LEU 141 HB2 0.14 -0.04 -0.06 -0.04 1.64 1.63 1a4kH1 LEU 141 HB3 0.20 0.04 0.10 -0.04 1.64 1.95 1a4kH1 LEU 141 HG 0.20 -0.02 -0.35 -0.04 1.64 1.43 1a4kH1 LEU 141 HD13 0.11 0.04 -0.13 -0.04 0.93 0.92 1a4kH1 LEU 141 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1a4kH1 VAL 142 H 0.08 0.48 0.26 -0.55 8.24 8.51 1a4kH1 VAL 142 HA -0.09 0.38 0.97 -0.75 4.13 4.64 1a4kH1 VAL 142 HB -0.09 -0.05 -0.13 -0.04 2.12 1.81 1a4kH1 VAL 142 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 1a4kH1 VAL 142 HG23 -0.19 -0.01 -0.26 -0.04 0.95 0.46 1a4kH1 LYS 143 H -0.01 0.46 0.30 -0.55 8.42 8.61 1a4kH1 LYS 143 HA 0.26 0.19 1.05 -0.75 4.32 5.06 1a4kH1 LYS 143 HB2 0.11 -0.07 0.16 -0.04 1.87 2.03 1a4kH1 LYS 143 HB3 0.14 -0.01 -0.23 -0.04 1.79 1.65 1a4kH1 LYS 143 HG2 0.23 0.03 -0.03 -0.04 1.46 1.65 1a4kH1 LYS 143 HG3 0.15 0.05 -0.31 -0.04 1.46 1.32 1a4kH1 LYS 143 HD2 0.15 -0.01 -0.08 -0.04 1.69 1.71 1a4kH1 LYS 143 HD3 0.24 0.01 -0.07 -0.04 1.68 1.82 1a4kH1 LYS 143 HE2 0.09 0.02 -0.06 -0.04 2.99 3.00 1a4kH1 LYS 143 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.96 1a4kH1 ASP 144 H 0.06 0.24 0.22 -0.55 8.40 8.38 1a4kH1 ASP 144 HA -0.01 -0.07 0.35 -0.75 4.63 4.15 1a4kH1 ASP 144 HB2 0.07 0.14 -0.00 -0.04 2.71 2.88 1a4kH1 ASP 144 HB3 0.04 0.03 0.15 -0.04 2.70 2.88 1a4kH1 TYR 145 H -0.18 0.21 0.16 -0.55 8.29 7.93 1a4kH1 TYR 145 HA -0.03 0.39 0.64 -0.75 4.56 4.81 1a4kH1 TYR 145 HB2 -0.56 0.12 0.00 -0.04 3.06 2.58 1a4kH1 TYR 145 HB3 -0.20 -0.04 -0.40 -0.04 2.98 2.31 1a4kH1 TYR 145 HD2 0.02 0.09 -0.45 -0.04 7.15 6.78 1a4kH1 TYR 145 HE2 0.03 -0.01 -0.27 -0.04 6.85 6.57 1a4kH1 PHE 146 H 0.24 0.53 0.22 -0.55 8.34 8.78 1a4kH1 PHE 146 HA 0.31 -0.09 0.40 -0.75 4.62 4.48 1a4kH1 PHE 146 HB2 0.03 0.12 0.03 -0.04 3.15 3.29 1a4kH1 PHE 146 HB3 0.08 0.05 -0.07 -0.04 3.06 3.08 1a4kH1 PHE 146 HD2 0.09 0.12 -0.19 -0.04 7.28 7.25 1a4kH1 PHE 146 HE2 0.09 0.00 -0.19 -0.04 7.38 7.24 1a4kH1 PHE 146 HZ 0.07 -0.06 -0.12 -0.04 7.32 7.17 1a4kH1 PRO 147 HA -0.51 0.07 0.31 -0.51 4.44 3.79 1a4kH1 PRO 147 HB2 -0.42 -0.01 0.13 -0.04 2.28 1.94 1a4kH1 PRO 147 HB3 -1.72 0.02 0.04 -0.04 2.02 0.32 1a4kH1 PRO 147 HG2 -0.24 0.12 -0.03 -0.04 2.03 1.84 1a4kH1 PRO 147 HG3 -0.40 0.02 -0.04 -0.04 2.03 1.56 1a4kH1 PRO 147 HD2 -0.11 0.07 0.06 -0.04 3.68 3.66 1a4kH1 PRO 147 HD3 -0.05 0.13 0.32 -0.04 3.65 4.00 1a4kH1 GLU 148 H -0.24 0.08 0.07 -0.55 8.60 7.96 1a4kH1 GLU 148 HA 0.12 0.05 0.45 -0.75 4.29 4.15 1a4kH1 GLU 148 HB2 -0.24 0.01 0.04 -0.04 2.09 1.87 1a4kH1 GLU 148 HB3 -0.16 0.01 0.07 -0.04 1.99 1.87 1a4kH1 GLU 148 HG2 -0.79 -0.02 -0.05 -0.04 2.34 1.44 1a4kH1 GLU 148 HG3 -1.42 0.00 -0.01 -0.04 2.34 0.87 1a4kH1 PRO 149 HA 0.05 -0.02 0.37 -0.51 4.44 4.33 1a4kH1 PRO 149 HB2 -0.02 0.11 0.05 -0.04 2.28 2.38 1a4kH1 PRO 149 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 1a4kH1 PRO 149 HG2 -0.04 0.02 -0.13 -0.04 2.03 1.83 1a4kH1 PRO 149 HG3 -0.04 0.04 -0.02 -0.04 2.03 1.97 1a4kH1 PRO 149 HD2 -0.09 0.02 0.25 -0.04 3.68 3.82 1a4kH1 PRO 149 HD3 -0.07 0.16 0.26 -0.04 3.65 3.95 1a4kH1 VAL 150 H -0.01 0.20 0.17 -0.55 8.24 8.06 1a4kH1 VAL 150 HA -0.07 0.39 1.02 -0.75 4.13 4.71 1a4kH1 VAL 150 HB -0.56 -0.07 -0.12 -0.04 2.12 1.33 1a4kH1 VAL 150 HG13 -0.14 -0.01 -0.24 -0.04 0.97 0.54 1a4kH1 VAL 150 HG23 -0.30 -0.02 -0.11 -0.04 0.95 0.47 1a4kH1 THR 151 H -0.07 0.49 0.34 -0.55 8.28 8.49 1a4kH1 THR 151 HA -0.03 0.19 0.99 -0.75 4.39 4.79 1a4kH1 THR 151 HB -0.03 0.01 -0.02 -0.04 4.32 4.24 1a4kH1 THR 151 HG23 -0.03 0.01 -0.13 -0.04 1.22 1.03 1a4kH1 VAL 152 H -0.02 0.23 0.10 -0.55 8.24 8.00 1a4kH1 VAL 152 HA -0.13 0.38 1.04 -0.75 4.13 4.67 1a4kH1 VAL 152 HB 0.00 -0.01 0.00 -0.04 2.12 2.07 1a4kH1 VAL 152 HG13 -0.20 -0.02 -0.30 -0.04 0.97 0.42 1a4kH1 VAL 152 HG23 -0.09 -0.02 -0.37 -0.04 0.95 0.44 1a4kH1 SER 153 H -0.16 0.54 0.26 -0.55 8.46 8.55 1a4kH1 SER 153 HA 0.07 0.24 0.86 -0.75 4.49 4.91 1a4kH1 SER 153 HB2 0.04 0.01 0.06 -0.04 3.95 4.03 1a4kH1 SER 153 HB3 -0.01 0.06 -0.10 -0.04 3.93 3.85 1a4kH1 TRP 154 H 0.28 0.38 0.15 -0.55 7.97 8.23 1a4kH1 TRP 154 HA 0.04 0.18 1.16 -0.75 4.62 5.25 1a4kH1 TRP 154 HB2 0.04 0.10 0.06 -0.04 3.23 3.40 1a4kH1 TRP 154 HB3 0.08 0.02 -0.09 -0.04 3.23 3.20 1a4kH1 TRP 154 HD1 0.02 0.05 -0.28 -0.04 7.22 6.97 1a4kH1 TRP 154 HE1 0.03 -0.00 -0.39 -0.04 10.20 9.80 1a4kH1 TRP 154 HE3 0.12 -0.06 -0.34 -0.04 7.59 7.27 1a4kH1 TRP 154 HZ2 0.04 0.29 -0.15 -0.04 7.44 7.58 1a4kH1 TRP 154 HZ3 0.08 -0.01 -0.30 -0.04 7.13 6.86 1a4kH1 TRP 154 HH2 0.03 0.16 -0.38 -0.04 7.19 6.96 1a4kH1 ASN 155 H 0.13 0.79 0.36 -0.55 8.53 9.26 1a4kH1 ASN 155 HA 0.08 0.09 0.38 -0.75 4.76 4.54 1a4kH1 ASN 155 HB2 0.17 0.05 -0.23 -0.04 2.88 2.83 1a4kH1 ASN 155 HB3 0.07 0.04 0.26 -0.04 2.79 3.12 1a4kH1 ASN 155 HD21 -0.10 0.50 0.13 -0.04 7.03 7.52 1a4kH1 ASN 155 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1a4kH1 SER 156 H 0.01 0.12 -0.15 -0.55 8.46 7.89 1a4kH1 SER 156 HA -0.00 0.05 0.20 -0.75 4.49 3.98 1a4kH1 SER 156 HB2 0.01 0.17 -0.00 -0.04 3.95 4.09 1a4kH1 SER 156 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 1a4kH1 GLY 157 H 0.07 0.03 -0.47 -0.55 8.43 7.51 1a4kH1 GLY 157 HA2 0.06 -0.00 0.25 -0.51 4.01 3.80 1a4kH1 GLY 157 HA3 0.03 0.17 0.60 -0.51 4.01 4.30 1a4kH1 ALA 158 H 0.07 0.34 -0.49 -0.55 8.40 7.77 1a4kH1 ALA 158 HA 0.04 0.04 0.42 -0.75 4.34 4.09 1a4kH1 ALA 158 HB3 0.05 -0.02 0.13 -0.04 1.41 1.53 1a4kH1 LEU 159 H 0.14 0.57 0.02 -0.55 8.37 8.55 1a4kH1 LEU 159 HA 0.07 0.07 0.82 -0.75 4.35 4.56 1a4kH1 LEU 159 HB2 0.26 0.02 -0.03 -0.04 1.64 1.84 1a4kH1 LEU 159 HB3 0.18 -0.04 -0.05 -0.04 1.64 1.69 1a4kH1 LEU 159 HG 0.14 0.02 -0.06 -0.04 1.64 1.69 1a4kH1 LEU 159 HD13 0.11 -0.01 -0.12 -0.04 0.93 0.86 1a4kH1 LEU 159 HD23 -0.00 -0.01 0.06 -0.04 0.89 0.89 1a4kH1 THR 160 H 0.03 -0.11 0.28 -0.55 8.28 7.93 1a4kH1 THR 160 HA 0.06 0.16 0.78 -0.75 4.39 4.64 1a4kH1 THR 160 HB 0.03 0.01 0.02 -0.04 4.32 4.33 1a4kH1 THR 160 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1a4kH1 SER 161 H 0.00 -0.12 0.25 -0.55 8.46 8.04 1a4kH1 SER 161 HA -0.04 0.14 0.68 -0.75 4.49 4.52 1a4kH1 SER 161 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.08 1a4kH1 SER 161 HB3 -0.04 0.07 0.07 -0.04 3.93 3.99 1a4kH1 GLY 162 H -0.10 0.17 0.19 -0.55 8.43 8.13 1a4kH1 GLY 162 HA2 -0.24 0.02 0.40 -0.51 4.01 3.68 1a4kH1 GLY 162 HA3 -0.18 0.13 0.50 -0.51 4.01 3.96 1a4kH1 VAL 163 H -0.12 0.11 -1.18 -0.55 8.24 6.51 1a4kH1 VAL 163 HA -0.19 0.10 0.41 -0.75 4.13 3.70 1a4kH1 VAL 163 HB 0.04 0.06 -0.08 -0.04 2.12 2.10 1a4kH1 VAL 163 HG13 0.21 -0.02 -0.23 -0.04 0.97 0.89 1a4kH1 VAL 163 HG23 -0.08 0.04 -0.33 -0.04 0.95 0.54 1a4kH1 HIS 164 H 0.04 0.68 0.26 -0.55 8.41 8.84 1a4kH1 HIS 164 HA -0.13 0.12 0.85 -0.75 4.63 4.71 1a4kH1 HIS 164 HB2 -0.10 0.07 0.12 -0.04 3.26 3.32 1a4kH1 HIS 164 HB3 -0.42 -0.07 0.06 -0.04 3.20 2.73 1a4kH1 HIS 164 HD2 -0.05 -0.05 -0.03 -0.04 6.97 6.80 1a4kH1 HIS 164 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 1a4kH1 THR 165 H -0.01 0.18 0.09 -0.55 8.28 8.00 1a4kH1 THR 165 HA 0.11 0.06 0.90 -0.75 4.39 4.71 1a4kH1 THR 165 HB 0.02 0.00 0.13 -0.04 4.32 4.43 1a4kH1 THR 165 HG23 0.08 0.02 -0.08 -0.04 1.22 1.19 1a4kH1 PHE 166 H 0.27 0.63 0.41 -0.55 8.34 9.10 1a4kH1 PHE 166 HA 0.02 0.18 0.81 -0.75 4.62 4.87 1a4kH1 PHE 166 HB2 0.07 -0.10 0.24 -0.04 3.15 3.31 1a4kH1 PHE 166 HB3 0.05 0.10 0.10 -0.04 3.06 3.27 1a4kH1 PHE 166 HD2 0.05 0.07 0.05 -0.04 7.28 7.41 1a4kH1 PHE 166 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.33 1a4kH1 PHE 166 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.28 1a4kH1 PRO 167 HA 0.08 -0.01 0.50 -0.51 4.44 4.50 1a4kH1 PRO 167 HB2 0.10 0.10 0.06 -0.04 2.28 2.50 1a4kH1 PRO 167 HB3 0.06 -0.00 0.14 -0.04 2.02 2.18 1a4kH1 PRO 167 HG2 0.11 0.02 0.11 -0.04 2.03 2.23 1a4kH1 PRO 167 HG3 0.06 0.04 0.12 -0.04 2.03 2.21 1a4kH1 PRO 167 HD2 0.36 0.06 0.23 -0.04 3.68 4.29 1a4kH1 PRO 167 HD3 0.11 0.17 0.27 -0.04 3.65 4.16 1a4kH1 ALA 168 H 0.08 0.02 0.20 -0.55 8.40 8.16 1a4kH1 ALA 168 HA 0.17 0.16 0.48 -0.75 4.34 4.39 1a4kH1 ALA 168 HB3 0.10 -0.04 0.04 -0.04 1.41 1.47 1a4kH1 VAL 169 H 0.16 0.62 0.47 -0.55 8.24 8.94 1a4kH1 VAL 169 HA 0.11 0.12 0.82 -0.75 4.13 4.43 1a4kH1 VAL 169 HB 0.07 0.07 0.04 -0.04 2.12 2.27 1a4kH1 VAL 169 HG13 0.03 -0.02 -0.19 -0.04 0.97 0.75 1a4kH1 VAL 169 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 1a4kH1 LEU 170 H 0.07 0.18 0.10 -0.55 8.37 8.17 1a4kH1 LEU 170 HA -0.29 0.15 0.82 -0.75 4.35 4.28 1a4kH1 LEU 170 HB2 -0.15 -0.03 -0.00 -0.04 1.64 1.42 1a4kH1 LEU 170 HB3 -0.04 -0.02 0.14 -0.04 1.64 1.68 1a4kH1 LEU 170 HG -0.19 0.17 -0.26 -0.04 1.64 1.32 1a4kH1 LEU 170 HD13 -0.65 0.01 -0.23 -0.04 0.93 0.02 1a4kH1 LEU 170 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 1a4kH1 GLN 171 H -0.16 0.59 0.32 -0.55 8.47 8.67 1a4kH1 GLN 171 HA -0.05 0.11 0.50 -0.75 4.36 4.17 1a4kH1 GLN 171 HB2 -0.08 -0.08 0.11 -0.04 2.15 2.05 1a4kH1 GLN 171 HB3 -0.04 -0.07 0.14 -0.04 2.02 2.01 1a4kH1 GLN 171 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 1a4kH1 GLN 171 HG3 -0.05 0.15 0.03 -0.04 2.39 2.47 1a4kH1 GLN 171 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 1a4kH1 GLN 171 HE22 -0.07 0.04 -0.15 -0.04 7.69 7.46 1a4kH1 SER 172 H -0.04 0.16 0.17 -0.55 8.46 8.20 1a4kH1 SER 172 HA -0.05 0.14 0.39 -0.75 4.49 4.21 1a4kH1 SER 172 HB2 -0.03 0.05 0.08 -0.04 3.95 4.00 1a4kH1 SER 172 HB3 -0.03 0.03 0.13 -0.04 3.93 4.02 1a4kH1 SER 173 H -0.06 -0.02 -0.37 -0.55 8.46 7.46 1a4kH1 SER 173 HA -0.06 0.12 0.41 -0.75 4.49 4.21 1a4kH1 SER 173 HB2 -0.06 0.08 0.03 -0.04 3.95 3.96 1a4kH1 SER 173 HB3 -0.04 0.00 0.05 -0.04 3.93 3.90 1a4kH1 GLY 174 H -0.13 0.53 -0.39 -0.55 8.43 7.89 1a4kH1 GLY 174 HA2 -0.18 0.04 0.24 -0.51 4.01 3.59 1a4kH1 GLY 174 HA3 -0.19 0.14 0.66 -0.51 4.01 4.12 1a4kH1 LEU 175 H -0.15 -0.11 -0.22 -0.55 8.37 7.34 1a4kH1 LEU 175 HA -0.10 0.30 0.71 -0.75 4.35 4.50 1a4kH1 LEU 175 HB2 -0.08 -0.14 -0.01 -0.04 1.64 1.37 1a4kH1 LEU 175 HB3 -0.08 -0.07 0.04 -0.04 1.64 1.49 1a4kH1 LEU 175 HG 0.01 0.08 -0.40 -0.04 1.64 1.29 1a4kH1 LEU 175 HD13 -0.09 0.05 -0.32 -0.04 0.93 0.53 1a4kH1 LEU 175 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 1a4kH1 TYR 176 H -0.25 0.84 0.36 -0.55 8.29 8.69 1a4kH1 TYR 176 HA -0.18 0.23 0.94 -0.75 4.56 4.80 1a4kH1 TYR 176 HB2 -1.29 0.06 -0.05 -0.04 3.06 1.74 1a4kH1 TYR 176 HB3 -0.57 -0.04 -0.04 -0.04 2.98 2.29 1a4kH1 TYR 176 HD2 -0.05 0.03 -0.21 -0.04 7.15 6.88 1a4kH1 TYR 176 HE2 0.06 -0.01 -0.08 -0.04 6.85 6.78 1a4kH1 SER 177 H 0.09 0.41 0.39 -0.55 8.46 8.80 1a4kH1 SER 177 HA 0.20 0.18 0.90 -0.75 4.49 5.02 1a4kH1 SER 177 HB2 0.03 -0.07 -0.20 -0.04 3.95 3.67 1a4kH1 SER 177 HB3 0.06 0.02 0.06 -0.04 3.93 4.03 1a4kH1 LEU 178 H 0.22 0.74 0.37 -0.55 8.37 9.16 1a4kH1 LEU 178 HA 0.15 0.13 0.49 -0.75 4.35 4.37 1a4kH1 LEU 178 HB2 0.19 0.23 -0.07 -0.04 1.64 1.95 1a4kH1 LEU 178 HB3 0.24 -0.13 -0.26 -0.04 1.64 1.44 1a4kH1 LEU 178 HG 0.15 -0.05 -0.16 -0.04 1.64 1.54 1a4kH1 LEU 178 HD13 0.15 0.06 -0.28 -0.04 0.93 0.82 1a4kH1 LEU 178 HD23 0.14 0.00 -0.08 -0.04 0.89 0.92 1a4kH1 SER 179 H 0.22 0.27 0.19 -0.55 8.46 8.59 1a4kH1 SER 179 HA 0.17 0.26 1.10 -0.75 4.49 5.26 1a4kH1 SER 179 HB2 0.19 0.00 -0.10 -0.04 3.95 3.99 1a4kH1 SER 179 HB3 0.12 0.01 -0.03 -0.04 3.93 3.98 1a4kH1 SER 180 H 0.26 0.59 0.29 -0.55 8.46 9.05 1a4kH1 SER 180 HA 0.30 0.24 0.99 -0.75 4.49 5.27 1a4kH1 SER 180 HB2 0.20 -0.00 -0.10 -0.04 3.95 4.00 1a4kH1 SER 180 HB3 0.37 -0.05 0.08 -0.04 3.93 4.29 1a4kH1 VAL 181 H 0.27 0.56 0.20 -0.55 8.24 8.72 1a4kH1 VAL 181 HA 0.09 0.10 1.18 -0.75 4.13 4.75 1a4kH1 VAL 181 HB 0.03 0.18 -0.02 -0.04 2.12 2.27 1a4kH1 VAL 181 HG13 0.17 -0.05 -0.16 -0.04 0.97 0.89 1a4kH1 VAL 181 HG23 0.27 0.03 0.00 -0.04 0.95 1.21 1a4kH1 VAL 182 H -0.36 0.84 0.28 -0.55 8.24 8.45 1a4kH1 VAL 182 HA -0.33 0.15 0.72 -0.75 4.13 3.91 1a4kH1 VAL 182 HB -0.92 -0.02 -0.09 -0.04 2.12 1.05 1a4kH1 VAL 182 HG13 -0.39 0.01 -0.24 -0.04 0.97 0.31 1a4kH1 VAL 182 HG23 -1.63 -0.04 -0.36 -0.04 0.95 -1.13 1a4kH1 THR 183 H -0.24 0.13 -0.01 -0.55 8.28 7.62 1a4kH1 THR 183 HA -0.17 0.37 0.83 -0.75 4.39 4.67 1a4kH1 THR 183 HB -0.17 -0.04 0.19 -0.04 4.32 4.26 1a4kH1 THR 183 HG23 -0.10 -0.03 -0.16 -0.04 1.22 0.89 1a4kH1 VAL 184 H -0.17 0.42 0.25 -0.55 8.24 8.19 1a4kH1 VAL 184 HA -0.10 0.18 0.75 -0.75 4.13 4.20 1a4kH1 VAL 184 HB -0.11 0.00 -0.01 -0.04 2.12 1.96 1a4kH1 VAL 184 HG13 -0.37 -0.00 -0.36 -0.04 0.97 0.19 1a4kH1 VAL 184 HG23 -0.41 0.03 -0.22 -0.04 0.95 0.30 1a4kH1 PRO 185 HA -0.03 0.29 0.99 -0.51 4.44 5.18 1a4kH1 PRO 185 HB2 0.01 -0.14 0.13 -0.04 2.28 2.24 1a4kH1 PRO 185 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 1a4kH1 PRO 185 HG2 0.01 0.04 0.11 -0.04 2.03 2.16 1a4kH1 PRO 185 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1a4kH1 PRO 185 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 1a4kH1 PRO 185 HD3 -0.02 0.20 0.24 -0.04 3.65 4.02 1a4kH1 SER 186 H -0.02 0.55 0.01 -0.55 8.46 8.45 1a4kH1 SER 186 HA -0.01 0.06 0.16 -0.75 4.49 3.95 1a4kH1 SER 186 HB2 -0.01 -0.18 -0.13 -0.04 3.95 3.59 1a4kH1 SER 186 HB3 -0.00 0.18 -0.16 -0.04 3.93 3.91 1a4kH1 SER 187 H 0.01 0.03 -0.67 -0.55 8.46 7.28 1a4kH1 SER 187 HA 0.02 0.17 0.59 -0.75 4.49 4.51 1a4kH1 SER 187 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1a4kH1 SER 187 HB3 0.01 -0.06 0.07 -0.04 3.93 3.90 1a4kH1 SER 188 H 0.04 0.83 0.07 -0.55 8.46 8.86 1a4kH1 SER 188 HA 0.06 -0.01 0.47 -0.75 4.49 4.26 1a4kH1 SER 188 HB2 0.21 -0.06 0.07 -0.04 3.95 4.12 1a4kH1 SER 188 HB3 0.09 -0.06 0.14 -0.04 3.93 4.07 1a4kH1 LEU 189 H 0.07 0.18 -0.50 -0.55 8.37 7.57 1a4kH1 LEU 189 HA 0.16 0.01 0.38 -0.75 4.35 4.15 1a4kH1 LEU 189 HB2 0.04 0.17 0.15 -0.04 1.64 1.95 1a4kH1 LEU 189 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1a4kH1 LEU 189 HG 0.01 0.00 0.04 -0.04 1.64 1.66 1a4kH1 LEU 189 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1a4kH1 LEU 189 HD23 -0.00 -0.05 -0.21 -0.04 0.89 0.58 1a4kH1 GLY 190 H 0.09 0.22 0.06 -0.55 8.43 8.25 1a4kH1 GLY 190 HA2 0.04 -0.03 0.32 -0.51 4.01 3.83 1a4kH1 GLY 190 HA3 0.03 0.19 0.82 -0.51 4.01 4.55 1a4kH1 THR 191 H 0.03 0.28 -0.39 -0.55 8.28 7.64 1a4kH1 THR 191 HA -0.00 0.03 0.44 -0.75 4.39 4.11 1a4kH1 THR 191 HB -0.01 -0.04 -0.02 -0.04 4.32 4.22 1a4kH1 THR 191 HG23 0.00 -0.02 0.02 -0.04 1.22 1.19 1a4kH1 GLN 192 H -0.00 0.49 0.13 -0.55 8.47 8.54 1a4kH1 GLN 192 HA -0.14 0.04 0.68 -0.75 4.36 4.19 1a4kH1 GLN 192 HB2 -0.08 0.05 0.13 -0.04 2.15 2.21 1a4kH1 GLN 192 HB3 -0.51 0.05 -0.07 -0.04 2.02 1.46 1a4kH1 GLN 192 HG2 -0.10 0.01 0.01 -0.04 2.40 2.28 1a4kH1 GLN 192 HG3 -0.06 -0.03 -0.05 -0.04 2.39 2.21 1a4kH1 GLN 192 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 1a4kH1 GLN 192 HE22 0.00 -0.00 0.01 -0.04 7.69 7.66 1a4kH1 THR 193 H -0.19 0.12 0.18 -0.55 8.28 7.84 1a4kH1 THR 193 HA -0.07 0.09 0.52 -0.75 4.39 4.18 1a4kH1 THR 193 HB -0.05 0.09 0.08 -0.04 4.32 4.40 1a4kH1 THR 193 HG23 -0.08 -0.01 -0.01 -0.04 1.22 1.07 1a4kH1 TYR 194 H 0.13 0.17 0.12 -0.55 8.29 8.16 1a4kH1 TYR 194 HA 0.18 0.15 0.82 -0.75 4.56 4.95 1a4kH1 TYR 194 HB2 0.13 -0.08 0.10 -0.04 3.06 3.16 1a4kH1 TYR 194 HB3 0.24 0.01 -0.08 -0.04 2.98 3.11 1a4kH1 TYR 194 HD2 0.04 -0.05 -0.12 -0.04 7.15 6.98 1a4kH1 TYR 194 HE2 -0.02 0.00 -0.22 -0.04 6.85 6.57 1a4kH1 ILE 195 H 0.29 0.21 0.07 -0.55 8.25 8.27 1a4kH1 ILE 195 HA 0.12 0.39 0.92 -0.75 4.18 4.86 1a4kH1 ILE 195 HB 0.05 -0.04 -0.01 -0.04 1.89 1.85 1a4kH1 ILE 195 HG12 0.05 0.03 -0.33 -0.04 1.49 1.20 1a4kH1 ILE 195 HG13 0.08 -0.07 -0.42 -0.04 1.21 0.76 1a4kH1 ILE 195 HG23 -0.05 -0.02 -0.36 -0.04 0.93 0.46 1a4kH1 ILE 195 HD13 0.02 0.02 -0.14 -0.04 0.88 0.73 1a4kH1 CYS 196 H -0.31 0.46 0.19 -0.55 8.50 8.29 1a4kH1 CYS 196 HA -1.00 0.11 0.87 -0.75 4.58 3.81 1a4kH1 CYS 196 HB2 -1.77 0.06 -0.08 -0.04 2.97 1.14 1a4kH1 CYS 196 HB3 -2.82 0.01 -0.04 -0.04 2.97 0.07 1a4kH1 ASN 197 H -0.36 0.64 0.36 -0.55 8.53 8.62 1a4kH1 ASN 197 HA -0.17 0.24 1.07 -0.75 4.76 5.14 1a4kH1 ASN 197 HB2 -0.10 -0.02 0.08 -0.04 2.88 2.80 1a4kH1 ASN 197 HB3 -0.09 0.10 0.03 -0.04 2.79 2.78 1a4kH1 ASN 197 HD21 -0.06 -0.15 0.09 -0.04 7.03 6.88 1a4kH1 ASN 197 HD22 -0.19 -0.26 -0.64 -0.04 7.74 6.62 1a4kH1 VAL 198 H -0.15 0.55 0.27 -0.55 8.24 8.35 1a4kH1 VAL 198 HA -0.14 0.35 0.93 -0.75 4.13 4.50 1a4kH1 VAL 198 HB -0.13 -0.09 -0.08 -0.04 2.12 1.78 1a4kH1 VAL 198 HG13 -0.16 -0.00 -0.14 -0.04 0.97 0.63 1a4kH1 VAL 198 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.51 1a4kH1 ASN 199 H -0.10 0.31 0.28 -0.55 8.53 8.47 1a4kH1 ASN 199 HA -0.05 0.26 0.72 -0.75 4.76 4.94 1a4kH1 ASN 199 HB2 -0.05 0.08 -0.16 -0.04 2.88 2.70 1a4kH1 ASN 199 HB3 -0.05 -0.09 0.07 -0.04 2.79 2.68 1a4kH1 ASN 199 HD21 -0.03 -0.07 -0.18 -0.04 7.03 6.70 1a4kH1 ASN 199 HD22 -0.03 0.49 0.22 -0.04 7.74 8.38 1a4kH1 HIS 200 H 0.02 0.74 0.09 -0.55 8.41 8.71 1a4kH1 HIS 200 HA -0.11 0.29 0.87 -0.75 4.63 4.92 1a4kH1 HIS 200 HB2 -0.18 -0.01 -0.10 -0.04 3.26 2.93 1a4kH1 HIS 200 HB3 -0.07 -0.11 0.17 -0.04 3.20 3.15 1a4kH1 HIS 200 HD2 -0.14 0.02 -0.17 -0.04 6.97 6.64 1a4kH1 HIS 200 HE1 0.10 0.11 -0.33 -0.04 7.75 7.58 1a4kH1 LYS 201 H -0.14 0.24 0.01 -0.55 8.42 7.98 1a4kH1 LYS 201 HA -0.08 0.03 0.45 -0.75 4.32 3.97 1a4kH1 LYS 201 HB2 -0.11 0.10 0.07 -0.04 1.87 1.88 1a4kH1 LYS 201 HB3 -0.07 0.02 0.05 -0.04 1.79 1.74 1a4kH1 LYS 201 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1a4kH1 LYS 201 HG3 -0.06 -0.05 -0.02 -0.04 1.46 1.29 1a4kH1 LYS 201 HD2 -0.07 0.06 0.01 -0.04 1.69 1.64 1a4kH1 LYS 201 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1a4kH1 LYS 201 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1a4kH1 LYS 201 HE3 -0.06 -0.10 -0.17 -0.04 2.99 2.61 1a4kH1 PRO 202 HA -0.12 0.09 0.39 -0.51 4.44 4.29 1a4kH1 PRO 202 HB2 -0.27 0.06 -0.11 -0.04 2.28 1.91 1a4kH1 PRO 202 HB3 -0.15 0.01 0.06 -0.04 2.02 1.89 1a4kH1 PRO 202 HG2 -0.49 0.21 -0.24 -0.04 2.03 1.48 1a4kH1 PRO 202 HG3 -0.24 0.05 -0.08 -0.04 2.03 1.73 1a4kH1 PRO 202 HD2 -1.14 0.00 -0.26 -0.04 3.68 2.24 1a4kH1 PRO 202 HD3 -0.32 0.04 0.06 -0.04 3.65 3.39 1a4kH1 SER 203 H -0.12 0.29 -0.60 -0.55 8.46 7.48 1a4kH1 SER 203 HA 0.05 0.21 0.80 -0.75 4.49 4.80 1a4kH1 SER 203 HB2 0.13 -0.02 0.05 -0.04 3.95 4.07 1a4kH1 SER 203 HB3 0.26 0.03 -0.31 -0.04 3.93 3.87 1a4kH1 ASN 204 H -0.03 0.28 0.01 -0.55 8.53 8.24 1a4kH1 ASN 204 HA -0.02 -0.01 0.31 -0.75 4.76 4.29 1a4kH1 ASN 204 HB2 0.00 0.02 -0.50 -0.04 2.88 2.36 1a4kH1 ASN 204 HB3 0.00 -0.01 0.17 -0.04 2.79 2.91 1a4kH1 ASN 204 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 1a4kH1 ASN 204 HD22 -0.02 0.12 0.11 -0.04 7.74 7.90 1a4kH1 THR 205 H 0.06 0.17 -0.38 -0.55 8.28 7.58 1a4kH1 THR 205 HA 0.01 0.11 0.51 -0.75 4.39 4.25 1a4kH1 THR 205 HB 0.05 -0.12 0.06 -0.04 4.32 4.26 1a4kH1 THR 205 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1a4kH1 LYS 206 H -0.02 0.19 0.03 -0.55 8.42 8.06 1a4kH1 LYS 206 HA -0.04 0.24 0.76 -0.75 4.32 4.52 1a4kH1 LYS 206 HB2 -0.02 0.05 -0.15 -0.04 1.87 1.71 1a4kH1 LYS 206 HB3 -0.03 -0.04 0.17 -0.04 1.79 1.85 1a4kH1 LYS 206 HG2 -0.04 0.05 0.17 -0.04 1.46 1.61 1a4kH1 LYS 206 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1a4kH1 LYS 206 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1a4kH1 LYS 206 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1a4kH1 LYS 206 HE2 -0.05 0.20 -0.12 -0.04 2.99 2.97 1a4kH1 LYS 206 HE3 -0.04 -0.08 -0.12 -0.04 2.99 2.70 1a4kH1 VAL 207 H -0.07 0.17 0.05 -0.55 8.24 7.84 1a4kH1 VAL 207 HA -0.05 0.23 1.01 -0.75 4.13 4.56 1a4kH1 VAL 207 HB -0.06 0.04 0.09 -0.04 2.12 2.16 1a4kH1 VAL 207 HG13 -0.08 -0.00 -0.10 -0.04 0.97 0.75 1a4kH1 VAL 207 HG23 -0.10 -0.02 -0.22 -0.04 0.95 0.57 1a4kH1 ASP 208 H -0.06 0.30 0.24 -0.55 8.40 8.33 1a4kH1 ASP 208 HA -0.12 0.30 0.89 -0.75 4.63 4.94 1a4kH1 ASP 208 HB2 -0.04 -0.01 0.01 -0.04 2.71 2.63 1a4kH1 ASP 208 HB3 -0.06 -0.05 -0.08 -0.04 2.70 2.47 1a4kH1 LYS 209 H -0.12 0.42 0.18 -0.55 8.42 8.34 1a4kH1 LYS 209 HA -0.01 0.17 1.01 -0.75 4.32 4.73 1a4kH1 LYS 209 HB2 -0.08 -0.06 -0.13 -0.04 1.87 1.56 1a4kH1 LYS 209 HB3 -0.01 -0.02 -0.13 -0.04 1.79 1.58 1a4kH1 LYS 209 HG2 -0.00 0.01 0.15 -0.04 1.46 1.57 1a4kH1 LYS 209 HG3 -0.04 0.05 -0.03 -0.04 1.46 1.40 1a4kH1 LYS 209 HD2 0.05 -0.09 -0.22 -0.04 1.69 1.38 1a4kH1 LYS 209 HD3 0.05 0.08 -0.05 -0.04 1.68 1.72 1a4kH1 LYS 209 HE2 0.11 0.11 0.20 -0.04 2.99 3.36 1a4kH1 LYS 209 HE3 0.09 -0.05 0.10 -0.04 2.99 3.09 1a4kH1 LYS 210 H 0.03 0.18 0.15 -0.55 8.42 8.22 1a4kH1 LYS 210 HA 0.10 0.14 0.69 -0.75 4.32 4.50 1a4kH1 LYS 210 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1a4kH1 LYS 210 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 1a4kH1 LYS 210 HG2 0.09 0.02 -0.04 -0.04 1.46 1.48 1a4kH1 LYS 210 HG3 0.08 -0.05 0.03 -0.04 1.46 1.48 1a4kH1 LYS 210 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1a4kH1 LYS 210 HD3 0.05 0.04 -0.01 -0.04 1.68 1.71 1a4kH1 LYS 210 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1a4kH1 LYS 210 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 1a4kH1 VAL 211 H 0.20 0.45 0.27 -0.55 8.24 8.61 1a4kH1 VAL 211 HA 0.13 0.18 0.65 -0.75 4.13 4.33 1a4kH1 VAL 211 HB 0.23 0.02 0.10 -0.04 2.12 2.42 1a4kH1 VAL 211 HG13 0.14 -0.05 -0.04 -0.04 0.97 0.98 1a4kH1 VAL 211 HG23 0.39 0.04 -0.06 -0.04 0.95 1.29