============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 11 1.000 34.648 17.497 10.374 -99.200 -91.000 HIS 13 0.900 38.422 12.440 12.459 -99.200 -91.000 PHE 15 1.000 39.620 14.915 19.797 -99.200 -91.000 HIS 19 0.900 34.577 4.885 23.246 -99.200 -91.000 PHE 22 1.000 35.242 -4.712 17.743 -99.200 -91.000 TYR 26 0.840 35.367 11.651 16.409 -99.200 -91.000 PHE 52 1.000 32.682 0.014 6.714 -99.200 -91.000 PHE 61 1.000 18.699 -4.415 0.936 -99.200 -91.000 HIS 64 0.900 10.133 1.195 8.099 -99.200 -91.000 HIS 66 0.900 8.668 4.036 13.107 -99.200 -91.000 PHE 73 1.000 31.092 2.802 1.096 -99.200 -91.000 TYR 84 0.840 24.955 5.133 10.510 -99.200 -91.000 TYR 86 0.840 23.622 15.014 16.426 -99.200 -91.000 HIS 95 0.900 15.123 11.420 25.760 -99.200 -91.000 TYR 97 0.840 19.501 6.061 36.132 -99.200 -91.000 TRP 108 1.040 1.014 4.542 29.240 -99.200 -91.000 TRP6 108 1.020 2.854 3.060 29.244 -99.200 -91.000 HIS 123 0.900 5.252 -6.093 10.907 -99.200 -91.000 TYR 124 0.840 11.090 -2.117 6.047 -99.200 -91.000 HIS 126 0.900 11.578 -9.705 13.493 -99.200 -91.000 HIS 132 0.900 19.411 -4.554 15.518 -99.200 -91.000 PHE 146 1.000 11.894 13.900 22.276 -99.200 -91.000 PHE 153 1.000 19.953 -1.646 11.356 -99.200 -91.000 HIS 166 0.900 13.279 -23.483 10.386 -99.200 -91.000 TYR 175 0.840 18.643 -5.130 26.442 -99.200 -91.000 TYR 180 0.840 21.182 -16.353 19.448 -99.200 -91.000 PHE 181 1.000 24.353 -17.838 26.895 -99.200 -91.000 TYR 193 0.840 13.859 -12.879 26.385 -99.200 -91.000 PHE 195 1.000 9.597 -3.812 20.723 -99.200 -91.000 PHE 200 1.000 7.697 -6.261 31.555 -99.200 -91.000 TRP 223 1.040 11.645 -6.545 39.607 -99.200 -91.000 TRP6 223 1.020 11.018 -7.679 41.589 -99.200 -91.000 HIS 228 0.900 0.963 -7.876 33.567 -99.200 -91.000 PHE 253 1.000 4.156 -1.378 28.052 -99.200 -91.000 TRP 276 1.040 -4.163 -4.845 16.257 -99.200 -91.000 TRP6 276 1.020 -5.472 -6.573 17.195 -99.200 -91.000 TYR 280 0.840 -7.178 -3.391 22.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgkD1 LEU 31 HA -0.04 -0.05 0.18 -0.75 4.35 3.68 3hgkD1 LEU 31 HB2 -0.03 -0.03 -0.00 -0.04 1.64 1.54 3hgkD1 LEU 31 HB3 -0.09 -0.04 -0.13 -0.04 1.64 1.34 3hgkD1 LEU 31 HG -0.03 0.01 0.01 -0.04 1.64 1.58 3hgkD1 LEU 31 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.82 3hgkD1 LEU 31 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 3hgkD1 VAL 32 H -0.06 0.20 -0.02 -0.55 8.24 7.81 3hgkD1 VAL 32 HA -0.00 -0.06 0.32 -0.75 4.13 3.64 3hgkD1 VAL 32 HB 0.00 -0.02 -0.21 -0.04 2.12 1.84 3hgkD1 VAL 32 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.81 3hgkD1 VAL 32 HG23 0.06 0.07 0.13 -0.04 0.95 1.16 3hgkD1 ASP 33 H -0.04 0.07 -0.06 -0.55 8.40 7.83 3hgkD1 ASP 33 HA -0.07 0.24 0.87 -0.75 4.63 4.92 3hgkD1 ASP 33 HB2 -0.11 0.00 0.11 -0.04 2.71 2.68 3hgkD1 ASP 33 HB3 -0.08 -0.02 0.17 -0.04 2.70 2.73 3hgkD1 LEU 34 H 0.09 0.08 0.07 -0.55 8.37 8.07 3hgkD1 LEU 34 HA 0.06 0.12 0.45 -0.75 4.35 4.22 3hgkD1 LEU 34 HB2 -0.00 -0.05 -0.22 -0.04 1.64 1.32 3hgkD1 LEU 34 HB3 0.00 -0.01 -0.12 -0.04 1.64 1.46 3hgkD1 LEU 34 HG -0.00 0.28 -0.00 -0.04 1.64 1.88 3hgkD1 LEU 34 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 3hgkD1 LEU 34 HD23 0.01 -0.02 0.07 -0.04 0.89 0.90 3hgkD1 GLU 35 H 0.04 0.13 0.13 -0.55 8.60 8.35 3hgkD1 GLU 35 HA 0.01 0.05 0.60 -0.75 4.29 4.19 3hgkD1 GLU 35 HB2 0.02 0.21 0.19 -0.04 2.09 2.46 3hgkD1 GLU 35 HB3 0.00 0.03 0.18 -0.04 1.99 2.16 3hgkD1 GLU 35 HG2 -0.00 -0.08 0.18 -0.04 2.34 2.40 3hgkD1 GLU 35 HG3 0.08 -0.09 0.19 -0.04 2.34 2.48 3hgkD1 GLU 36 H -0.06 0.22 0.15 -0.55 8.60 8.36 3hgkD1 GLU 36 HA -0.40 -0.05 0.87 -0.75 4.29 3.96 3hgkD1 GLU 36 HB2 -0.27 -0.06 -0.39 -0.04 2.09 1.33 3hgkD1 GLU 36 HB3 -0.18 0.09 0.05 -0.04 1.99 1.91 3hgkD1 GLU 36 HG2 -0.49 0.20 -0.06 -0.04 2.34 1.95 3hgkD1 GLU 36 HG3 -1.60 -0.09 -0.12 -0.04 2.34 0.49 3hgkD1 ALA 37 H -0.13 -0.03 0.10 -0.55 8.40 7.79 3hgkD1 ALA 37 HA -0.10 0.08 0.43 -0.75 4.34 3.99 3hgkD1 ALA 37 HB3 -0.08 -0.02 0.00 -0.04 1.41 1.27 3hgkD1 THR 38 H -0.10 0.19 0.11 -0.55 8.28 7.93 3hgkD1 THR 38 HA -0.11 0.05 0.74 -0.75 4.39 4.32 3hgkD1 THR 38 HB -0.11 0.15 -0.17 -0.04 4.32 4.16 3hgkD1 THR 38 HG23 -0.07 0.01 0.00 -0.04 1.22 1.12 3hgkD1 ASN 39 H -0.08 0.09 0.05 -0.55 8.53 8.05 3hgkD1 ASN 39 HA -0.10 -0.10 0.33 -0.75 4.76 4.14 3hgkD1 ASN 39 HB2 -0.05 0.03 -0.03 -0.04 2.88 2.79 3hgkD1 ASN 39 HB3 -0.05 0.08 -0.04 -0.04 2.79 2.75 3hgkD1 ASN 39 HD21 -0.02 0.06 0.00 -0.04 7.03 7.03 3hgkD1 ASN 39 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 3hgkD1 ASN 40 H -0.23 -0.02 -0.05 -0.55 8.53 7.69 3hgkD1 ASN 40 HA -0.17 0.18 0.64 -0.75 4.76 4.65 3hgkD1 ASN 40 HB2 -0.35 -0.04 -0.01 -0.04 2.88 2.45 3hgkD1 ASN 40 HB3 -0.76 -0.10 0.14 -0.04 2.79 2.02 3hgkD1 ASN 40 HD21 -0.39 0.23 -0.03 -0.04 7.03 6.79 3hgkD1 ASN 40 HD22 -1.37 -0.06 -0.07 -0.04 7.74 6.20 3hgkD1 PHE 41 H -0.88 0.02 0.04 -0.55 8.34 6.97 3hgkD1 PHE 41 HA -0.09 0.25 0.80 -0.75 4.62 4.82 3hgkD1 PHE 41 HB2 -0.10 -0.06 0.20 -0.04 3.15 3.15 3hgkD1 PHE 41 HB3 -0.08 0.04 0.01 -0.04 3.06 2.98 3hgkD1 PHE 41 HD2 -0.21 0.01 -0.45 -0.04 7.28 6.60 3hgkD1 PHE 41 HE2 -0.20 -0.08 -0.06 -0.04 7.38 7.00 3hgkD1 PHE 41 HZ -0.08 0.03 -0.05 -0.04 7.32 7.19 3hgkD1 ASP 42 H 0.10 0.16 0.13 -0.55 8.40 8.24 3hgkD1 ASP 42 HA 0.02 0.14 0.80 -0.75 4.63 4.84 3hgkD1 ASP 42 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 3hgkD1 ASP 42 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 3hgkD1 HIS 43 H 0.16 0.13 0.07 -0.55 8.41 8.22 3hgkD1 HIS 43 HA -0.19 0.00 0.14 -0.75 4.63 3.83 3hgkD1 HIS 43 HB2 -0.57 0.01 0.10 -0.04 3.26 2.76 3hgkD1 HIS 43 HB3 -1.18 0.05 -0.11 -0.04 3.20 1.91 3hgkD1 HIS 43 HD2 -0.92 0.01 -0.08 -0.04 6.97 5.94 3hgkD1 HIS 43 HE1 -0.09 0.04 0.00 -0.04 7.75 7.66 3hgkD1 LYS 44 H -0.27 0.16 0.13 -0.55 8.42 7.90 3hgkD1 LYS 44 HA -0.09 0.08 0.71 -0.75 4.32 4.26 3hgkD1 LYS 44 HB2 -0.25 0.02 0.11 -0.04 1.87 1.71 3hgkD1 LYS 44 HB3 -0.27 -0.00 0.22 -0.04 1.79 1.70 3hgkD1 LYS 44 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 3hgkD1 LYS 44 HG3 0.02 0.02 -0.25 -0.04 1.46 1.21 3hgkD1 LYS 44 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 3hgkD1 LYS 44 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.58 3hgkD1 LYS 44 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 3hgkD1 LYS 44 HE3 0.04 0.09 -0.06 -0.04 2.99 3.02 3hgkD1 PHE 45 H 0.18 0.17 0.13 -0.55 8.34 8.27 3hgkD1 PHE 45 HA 0.35 -0.01 0.28 -0.75 4.62 4.49 3hgkD1 PHE 45 HB2 0.06 -0.01 0.18 -0.04 3.15 3.34 3hgkD1 PHE 45 HB3 0.07 0.05 0.03 -0.04 3.06 3.17 3hgkD1 PHE 45 HD2 0.11 -0.01 0.07 -0.04 7.28 7.42 3hgkD1 PHE 45 HE2 0.08 -0.02 0.03 -0.04 7.38 7.43 3hgkD1 PHE 45 HZ 0.05 -0.03 0.02 -0.04 7.32 7.32 3hgkD1 LEU 46 H 0.04 0.22 0.34 -0.55 8.37 8.42 3hgkD1 LEU 46 HA 0.07 0.12 0.64 -0.75 4.35 4.42 3hgkD1 LEU 46 HB2 0.11 0.17 0.03 -0.04 1.64 1.90 3hgkD1 LEU 46 HB3 0.06 -0.12 0.13 -0.04 1.64 1.67 3hgkD1 LEU 46 HG 0.07 0.24 0.11 -0.04 1.64 2.01 3hgkD1 LEU 46 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.87 3hgkD1 LEU 46 HD23 0.03 -0.03 0.11 -0.04 0.89 0.96 3hgkD1 ILE 47 H 0.05 0.13 0.16 -0.55 8.25 8.04 3hgkD1 ILE 47 HA 0.04 0.03 0.45 -0.75 4.18 3.96 3hgkD1 ILE 47 HB 0.11 0.02 -0.02 -0.04 1.89 1.95 3hgkD1 ILE 47 HG12 0.09 -0.13 -0.19 -0.04 1.49 1.22 3hgkD1 ILE 47 HG13 0.05 0.10 -0.20 -0.04 1.21 1.12 3hgkD1 ILE 47 HG23 0.17 0.01 0.05 -0.04 0.93 1.13 3hgkD1 ILE 47 HD13 0.28 0.00 -0.20 -0.04 0.88 0.92 3hgkD1 GLY 48 H -0.02 0.29 0.28 -0.55 8.43 8.44 3hgkD1 GLY 48 HA2 0.03 0.11 0.20 -0.51 4.01 3.84 3hgkD1 GLY 48 HA3 0.02 -0.10 0.32 -0.51 4.01 3.75 3hgkD1 HIS 49 H 0.06 0.21 0.07 -0.55 8.41 8.20 3hgkD1 HIS 49 HA -0.02 0.01 0.55 -0.75 4.63 4.41 3hgkD1 HIS 49 HB2 -0.02 0.15 0.07 -0.04 3.26 3.42 3hgkD1 HIS 49 HB3 -0.01 -0.05 0.10 -0.04 3.20 3.20 3hgkD1 HIS 49 HD2 -0.01 -0.06 -0.05 -0.04 6.97 6.80 3hgkD1 HIS 49 HE1 0.01 -0.06 0.01 -0.04 7.75 7.66 3hgkD1 GLY 50 H -0.19 0.54 0.13 -0.55 8.43 8.37 3hgkD1 GLY 50 HA2 -0.12 0.14 0.82 -0.51 4.01 4.34 3hgkD1 GLY 50 HA3 -0.07 -0.05 0.13 -0.51 4.01 3.51 3hgkD1 VAL 51 H -0.07 0.05 0.04 -0.55 8.24 7.72 3hgkD1 VAL 51 HA -0.22 0.06 0.32 -0.75 4.13 3.53 3hgkD1 VAL 51 HB 0.02 -0.13 0.17 -0.04 2.12 2.14 3hgkD1 VAL 51 HG13 -0.33 0.02 -0.04 -0.04 0.97 0.58 3hgkD1 VAL 51 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.95 3hgkD1 PHE 52 H 0.13 0.05 -0.01 -0.55 8.34 7.96 3hgkD1 PHE 52 HA 0.00 0.26 0.93 -0.75 4.62 5.06 3hgkD1 PHE 52 HB2 0.04 -0.10 0.20 -0.04 3.15 3.25 3hgkD1 PHE 52 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 3hgkD1 PHE 52 HD2 0.03 0.19 0.13 -0.04 7.28 7.59 3hgkD1 PHE 52 HE2 0.03 -0.07 0.05 -0.04 7.38 7.34 3hgkD1 PHE 52 HZ 0.03 -0.03 0.04 -0.04 7.32 7.32 3hgkD1 GLY 53 H 0.03 0.29 0.00 -0.55 8.43 8.21 3hgkD1 GLY 53 HA2 0.11 -0.13 0.34 -0.51 4.01 3.81 3hgkD1 GLY 53 HA3 0.12 0.26 0.87 -0.51 4.01 4.75 3hgkD1 LYS 54 H 0.15 0.67 0.31 -0.55 8.42 8.99 3hgkD1 LYS 54 HA 0.08 0.07 0.85 -0.75 4.32 4.57 3hgkD1 LYS 54 HB2 0.28 -0.10 0.02 -0.04 1.87 2.03 3hgkD1 LYS 54 HB3 -0.04 0.12 0.07 -0.04 1.79 1.90 3hgkD1 LYS 54 HG2 0.27 0.12 -0.08 -0.04 1.46 1.73 3hgkD1 LYS 54 HG3 0.17 -0.10 -0.17 -0.04 1.46 1.32 3hgkD1 LYS 54 HD2 0.25 -0.07 -0.03 -0.04 1.69 1.79 3hgkD1 LYS 54 HD3 0.17 0.06 -0.00 -0.04 1.68 1.87 3hgkD1 LYS 54 HE2 0.16 0.06 -0.02 -0.04 2.99 3.15 3hgkD1 LYS 54 HE3 0.15 -0.05 -0.04 -0.04 2.99 3.01 3hgkD1 VAL 55 H -0.06 0.36 -0.04 -0.55 8.24 7.95 3hgkD1 VAL 55 HA 0.15 0.42 1.20 -0.75 4.13 5.15 3hgkD1 VAL 55 HB 0.02 -0.15 0.08 -0.04 2.12 2.03 3hgkD1 VAL 55 HG13 0.10 -0.01 -0.24 -0.04 0.97 0.78 3hgkD1 VAL 55 HG23 0.05 -0.01 -0.28 -0.04 0.95 0.67 3hgkD1 TYR 56 H 0.30 0.59 0.40 -0.55 8.29 9.04 3hgkD1 TYR 56 HA 0.11 0.26 1.05 -0.75 4.56 5.23 3hgkD1 TYR 56 HB2 0.16 -0.09 0.06 -0.04 3.06 3.15 3hgkD1 TYR 56 HB3 0.13 0.12 -0.06 -0.04 2.98 3.14 3hgkD1 TYR 56 HD2 0.09 0.14 -0.18 -0.04 7.15 7.16 3hgkD1 TYR 56 HE2 -0.12 -0.03 -0.18 -0.04 6.85 6.48 3hgkD1 LYS 57 H 0.13 0.17 0.13 -0.55 8.42 8.30 3hgkD1 LYS 57 HA 0.07 0.20 0.92 -0.75 4.32 4.75 3hgkD1 LYS 57 HB2 -0.12 -0.03 0.07 -0.04 1.87 1.75 3hgkD1 LYS 57 HB3 -0.07 0.01 0.12 -0.04 1.79 1.80 3hgkD1 LYS 57 HG2 -0.22 0.01 -0.24 -0.04 1.46 0.97 3hgkD1 LYS 57 HG3 -0.58 0.02 0.02 -0.04 1.46 0.88 3hgkD1 LYS 57 HD2 -1.33 0.00 -0.05 -0.04 1.69 0.27 3hgkD1 LYS 57 HD3 -0.34 0.01 -0.05 -0.04 1.68 1.26 3hgkD1 LYS 57 HE2 -0.28 -0.01 -0.09 -0.04 2.99 2.56 3hgkD1 LYS 57 HE3 -0.81 -0.04 -0.07 -0.04 2.99 2.02 3hgkD1 GLY 58 H 0.07 0.59 0.37 -0.55 8.43 8.91 3hgkD1 GLY 58 HA2 0.26 0.14 0.80 -0.51 4.01 4.71 3hgkD1 GLY 58 HA3 0.30 -0.01 0.22 -0.51 4.01 4.00 3hgkD1 VAL 59 H 0.24 0.20 0.15 -0.55 8.24 8.28 3hgkD1 VAL 59 HA 0.04 0.21 0.86 -0.75 4.13 4.48 3hgkD1 VAL 59 HB 0.07 0.01 0.10 -0.04 2.12 2.25 3hgkD1 VAL 59 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 3hgkD1 VAL 59 HG23 0.01 0.00 -0.09 -0.04 0.95 0.83 3hgkD1 LEU 60 H 0.02 0.35 0.13 -0.55 8.37 8.32 3hgkD1 LEU 60 HA -0.04 0.19 0.57 -0.75 4.35 4.32 3hgkD1 LEU 60 HB2 -0.00 -0.05 0.12 -0.04 1.64 1.67 3hgkD1 LEU 60 HB3 -0.03 -0.14 0.17 -0.04 1.64 1.61 3hgkD1 LEU 60 HG -0.02 0.09 -0.12 -0.04 1.64 1.55 3hgkD1 LEU 60 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.80 3hgkD1 LEU 60 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 3hgkD1 ARG 61 H -0.03 0.17 0.14 -0.55 8.46 8.19 3hgkD1 ARG 61 HA 0.00 0.17 0.46 -0.75 4.34 4.22 3hgkD1 ARG 61 HB2 -0.02 -0.03 0.11 -0.04 1.90 1.91 3hgkD1 ARG 61 HB3 -0.01 0.06 0.08 -0.04 1.80 1.89 3hgkD1 ARG 61 HG2 -0.01 0.05 0.05 -0.04 1.67 1.72 3hgkD1 ARG 61 HG3 -0.02 -0.05 0.04 -0.04 1.67 1.59 3hgkD1 ARG 61 HD2 -0.04 0.08 0.03 -0.04 3.22 3.25 3hgkD1 ARG 61 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.14 3hgkD1 ASP 62 H -0.00 -0.06 -0.32 -0.55 8.40 7.47 3hgkD1 ASP 62 HA 0.00 0.30 0.84 -0.75 4.63 5.02 3hgkD1 ASP 62 HB2 0.00 0.07 0.13 -0.04 2.71 2.87 3hgkD1 ASP 62 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 3hgkD1 GLY 63 H 0.01 0.34 -0.34 -0.55 8.43 7.90 3hgkD1 GLY 63 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 3hgkD1 GLY 63 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 3hgkD1 ALA 64 H 0.01 -0.10 -0.27 -0.55 8.40 7.49 3hgkD1 ALA 64 HA 0.03 0.17 0.63 -0.75 4.34 4.41 3hgkD1 ALA 64 HB3 0.02 0.02 -0.04 -0.04 1.41 1.36 3hgkD1 LYS 65 H 0.05 0.19 0.21 -0.55 8.42 8.31 3hgkD1 LYS 65 HA 0.03 0.13 0.65 -0.75 4.32 4.37 3hgkD1 LYS 65 HB2 0.09 -0.01 0.24 -0.04 1.87 2.15 3hgkD1 LYS 65 HB3 0.11 -0.01 0.04 -0.04 1.79 1.90 3hgkD1 LYS 65 HG2 0.04 0.02 0.03 -0.04 1.46 1.50 3hgkD1 LYS 65 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 3hgkD1 LYS 65 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 3hgkD1 LYS 65 HD3 0.04 0.00 0.09 -0.04 1.68 1.78 3hgkD1 LYS 65 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3hgkD1 LYS 65 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 3hgkD1 VAL 66 H 0.05 0.52 0.40 -0.55 8.24 8.66 3hgkD1 VAL 66 HA 0.14 0.16 1.04 -0.75 4.13 4.73 3hgkD1 VAL 66 HB 0.05 -0.01 -0.30 -0.04 2.12 1.81 3hgkD1 VAL 66 HG13 0.03 0.05 -0.15 -0.04 0.97 0.86 3hgkD1 VAL 66 HG23 0.07 -0.01 -0.12 -0.04 0.95 0.86 3hgkD1 ALA 67 H 0.21 1.08 0.30 -0.55 8.40 9.45 3hgkD1 ALA 67 HA 0.22 0.18 0.96 -0.75 4.34 4.95 3hgkD1 ALA 67 HB3 0.23 -0.01 -0.08 -0.04 1.41 1.51 3hgkD1 LEU 68 H 0.21 0.58 0.30 -0.55 8.37 8.91 3hgkD1 LEU 68 HA 0.22 0.36 1.02 -0.75 4.35 5.20 3hgkD1 LEU 68 HB2 0.23 -0.03 0.21 -0.04 1.64 2.00 3hgkD1 LEU 68 HB3 0.15 -0.07 -0.04 -0.04 1.64 1.64 3hgkD1 LEU 68 HG -0.03 -0.05 -0.13 -0.04 1.64 1.39 3hgkD1 LEU 68 HD13 0.04 0.01 -0.32 -0.04 0.93 0.61 3hgkD1 LEU 68 HD23 0.11 -0.02 -0.15 -0.04 0.89 0.78 3hgkD1 LYS 69 H 0.29 0.81 0.34 -0.55 8.42 9.30 3hgkD1 LYS 69 HA 0.18 0.19 0.76 -0.75 4.32 4.69 3hgkD1 LYS 69 HB2 0.18 -0.02 -0.00 -0.04 1.87 1.98 3hgkD1 LYS 69 HB3 0.32 -0.03 0.23 -0.04 1.79 2.27 3hgkD1 LYS 69 HG2 0.18 0.09 -0.05 -0.04 1.46 1.64 3hgkD1 LYS 69 HG3 0.11 -0.02 -0.17 -0.04 1.46 1.34 3hgkD1 LYS 69 HD2 0.21 -0.00 -0.01 -0.04 1.69 1.85 3hgkD1 LYS 69 HD3 0.13 0.01 -0.06 -0.04 1.68 1.72 3hgkD1 LYS 69 HE2 -0.01 -0.01 -0.10 -0.04 2.99 2.83 3hgkD1 LYS 69 HE3 -0.10 0.02 -0.08 -0.04 2.99 2.79 3hgkD1 ARG 70 H 0.27 0.25 0.01 -0.55 8.46 8.44 3hgkD1 ARG 70 HA 0.15 -0.12 0.37 -0.75 4.34 3.99 3hgkD1 ARG 70 HB2 0.21 -0.03 0.06 -0.04 1.90 2.10 3hgkD1 ARG 70 HB3 0.33 0.14 0.15 -0.04 1.80 2.37 3hgkD1 ARG 70 HG2 0.10 0.05 -0.04 -0.04 1.67 1.74 3hgkD1 ARG 70 HG3 0.10 -0.19 -0.36 -0.04 1.67 1.18 3hgkD1 ARG 70 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 3hgkD1 ARG 70 HD3 0.07 -0.03 -0.01 -0.04 3.22 3.21 3hgkD1 ARG 71 H 0.07 0.05 -0.05 -0.55 8.46 7.98 3hgkD1 ARG 71 HA 0.11 0.15 0.87 -0.75 4.34 4.71 3hgkD1 ARG 71 HB2 0.04 0.13 0.14 -0.04 1.90 2.17 3hgkD1 ARG 71 HB3 0.09 -0.04 0.10 -0.04 1.80 1.90 3hgkD1 ARG 71 HG2 0.16 0.18 0.02 -0.04 1.67 1.99 3hgkD1 ARG 71 HG3 0.20 0.23 -0.05 -0.04 1.67 2.00 3hgkD1 ARG 71 HD2 0.25 -0.02 0.05 -0.04 3.22 3.46 3hgkD1 ARG 71 HD3 0.19 -0.02 0.08 -0.04 3.22 3.43 3hgkD1 THR 72 H 0.06 0.03 -0.17 -0.55 8.28 7.64 3hgkD1 THR 72 HA 0.01 0.16 0.58 -0.75 4.39 4.39 3hgkD1 THR 72 HB 0.02 0.02 -0.02 -0.04 4.32 4.30 3hgkD1 THR 72 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 3hgkD1 PRO 73 HA 0.08 0.00 0.47 -0.51 4.44 4.47 3hgkD1 PRO 73 HB2 0.10 0.02 0.13 -0.04 2.28 2.48 3hgkD1 PRO 73 HB3 0.10 0.07 0.04 -0.04 2.02 2.20 3hgkD1 PRO 73 HG2 0.13 0.05 -0.07 -0.04 2.03 2.09 3hgkD1 PRO 73 HG3 0.10 0.05 -0.01 -0.04 2.03 2.13 3hgkD1 PRO 73 HD2 0.10 0.10 -0.07 -0.04 3.68 3.77 3hgkD1 PRO 73 HD3 0.08 -0.05 0.02 -0.04 3.65 3.65 3hgkD1 GLU 74 H 0.08 0.13 0.24 -0.55 8.60 8.51 3hgkD1 GLU 74 HA 0.09 -0.03 0.40 -0.75 4.29 4.00 3hgkD1 GLU 74 HB2 0.19 0.19 0.13 -0.04 2.09 2.56 3hgkD1 GLU 74 HB3 0.17 -0.04 0.09 -0.04 1.99 2.17 3hgkD1 GLU 74 HG2 0.07 -0.01 -0.24 -0.04 2.34 2.12 3hgkD1 GLU 74 HG3 0.06 0.04 -0.02 -0.04 2.34 2.38 3hgkD1 SER 75 H 0.05 0.14 0.04 -0.55 8.46 8.15 3hgkD1 SER 75 HA -0.02 0.19 0.43 -0.75 4.49 4.34 3hgkD1 SER 75 HB2 -0.05 -0.08 0.17 -0.04 3.95 3.96 3hgkD1 SER 75 HB3 -0.01 0.15 0.09 -0.04 3.93 4.12 3hgkD1 SER 76 H 0.11 0.76 -0.37 -0.55 8.46 8.41 3hgkD1 SER 76 HA -0.00 0.06 0.49 -0.75 4.49 4.29 3hgkD1 SER 76 HB2 0.50 0.05 0.20 -0.04 3.95 4.66 3hgkD1 SER 76 HB3 0.17 0.02 0.08 -0.04 3.93 4.15 3hgkD1 GLN 77 H -0.11 0.45 0.24 -0.55 8.47 8.50 3hgkD1 GLN 77 HA -0.11 -0.00 0.35 -0.75 4.36 3.85 3hgkD1 GLN 77 HB2 -0.07 0.02 0.01 -0.04 2.15 2.07 3hgkD1 GLN 77 HB3 -0.13 0.18 0.16 -0.04 2.02 2.19 3hgkD1 GLN 77 HG2 -0.03 0.08 0.09 -0.04 2.40 2.49 3hgkD1 GLN 77 HG3 -0.06 -0.03 0.20 -0.04 2.39 2.47 3hgkD1 GLN 77 HE21 -0.03 0.02 0.07 -0.04 6.97 6.99 3hgkD1 GLN 77 HE22 -0.03 0.06 0.09 -0.04 7.69 7.77 3hgkD1 GLY 78 H -0.33 0.11 -0.64 -0.55 8.43 7.02 3hgkD1 GLY 78 HA2 -0.34 0.11 0.40 -0.51 4.01 3.66 3hgkD1 GLY 78 HA3 -0.26 0.15 0.24 -0.51 4.01 3.63 3hgkD1 ILE 79 H -0.09 0.00 -0.76 -0.55 8.25 6.86 3hgkD1 ILE 79 HA 0.03 0.18 0.59 -0.75 4.18 4.22 3hgkD1 ILE 79 HB -0.01 0.00 0.03 -0.04 1.89 1.87 3hgkD1 ILE 79 HG12 -0.04 0.07 -0.00 -0.04 1.49 1.47 3hgkD1 ILE 79 HG13 -0.07 0.03 -0.10 -0.04 1.21 1.02 3hgkD1 ILE 79 HG23 0.03 0.02 -0.04 -0.04 0.93 0.89 3hgkD1 ILE 79 HD13 -0.06 -0.03 0.02 -0.04 0.88 0.77 3hgkD1 GLU 80 H -0.02 0.26 0.01 -0.55 8.60 8.30 3hgkD1 GLU 80 HA 0.03 0.06 0.44 -0.75 4.29 4.07 3hgkD1 GLU 80 HB2 -0.00 -0.03 0.14 -0.04 2.09 2.16 3hgkD1 GLU 80 HB3 -0.00 0.12 0.12 -0.04 1.99 2.18 3hgkD1 GLU 80 HG2 0.02 0.09 -0.09 -0.04 2.34 2.32 3hgkD1 GLU 80 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 3hgkD1 GLU 81 H 0.02 0.16 -0.28 -0.55 8.60 7.94 3hgkD1 GLU 81 HA 0.06 0.28 0.55 -0.75 4.29 4.42 3hgkD1 GLU 81 HB2 0.07 0.05 0.02 -0.04 2.09 2.19 3hgkD1 GLU 81 HB3 0.10 -0.12 0.08 -0.04 1.99 2.00 3hgkD1 GLU 81 HG2 0.06 0.23 0.03 -0.04 2.34 2.62 3hgkD1 GLU 81 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 3hgkD1 PHE 82 H 0.20 0.20 -0.41 -0.55 8.34 7.78 3hgkD1 PHE 82 HA 0.04 0.02 0.40 -0.75 4.62 4.33 3hgkD1 PHE 82 HB2 0.02 0.22 0.23 -0.04 3.15 3.58 3hgkD1 PHE 82 HB3 -0.00 0.12 0.24 -0.04 3.06 3.38 3hgkD1 PHE 82 HD2 0.04 0.00 -0.05 -0.04 7.28 7.23 3hgkD1 PHE 82 HE2 0.12 0.06 -0.27 -0.04 7.38 7.25 3hgkD1 PHE 82 HZ 0.29 -0.17 -0.12 -0.04 7.32 7.28 3hgkD1 GLU 83 H 0.14 0.62 -0.05 -0.55 8.60 8.77 3hgkD1 GLU 83 HA -0.18 0.01 0.33 -0.75 4.29 3.70 3hgkD1 GLU 83 HB2 0.03 0.10 0.14 -0.04 2.09 2.31 3hgkD1 GLU 83 HB3 -0.03 -0.02 -0.03 -0.04 1.99 1.87 3hgkD1 GLU 83 HG2 0.02 -0.02 0.00 -0.04 2.34 2.31 3hgkD1 GLU 83 HG3 0.17 0.02 0.04 -0.04 2.34 2.53 3hgkD1 THR 84 H -0.01 0.46 -0.31 -0.55 8.28 7.87 3hgkD1 THR 84 HA -0.04 0.01 0.45 -0.75 4.39 4.06 3hgkD1 THR 84 HB 0.02 0.09 0.01 -0.04 4.32 4.40 3hgkD1 THR 84 HG23 0.01 0.02 -0.09 -0.04 1.22 1.11 3hgkD1 GLU 85 H -0.04 0.52 -0.27 -0.55 8.60 8.27 3hgkD1 GLU 85 HA -0.02 0.02 0.41 -0.75 4.29 3.94 3hgkD1 GLU 85 HB2 0.08 0.10 0.07 -0.04 2.09 2.30 3hgkD1 GLU 85 HB3 -0.00 0.13 0.01 -0.04 1.99 2.09 3hgkD1 GLU 85 HG2 0.17 0.08 0.07 -0.04 2.34 2.62 3hgkD1 GLU 85 HG3 0.25 -0.05 0.04 -0.04 2.34 2.53 3hgkD1 ILE 86 H -0.22 0.22 -0.72 -0.55 8.25 6.98 3hgkD1 ILE 86 HA -0.31 0.11 0.68 -0.75 4.18 3.90 3hgkD1 ILE 86 HB -0.45 0.12 0.13 -0.04 1.89 1.65 3hgkD1 ILE 86 HG12 -0.61 -0.04 -0.04 -0.04 1.49 0.76 3hgkD1 ILE 86 HG13 -0.71 0.05 -0.12 -0.04 1.21 0.39 3hgkD1 ILE 86 HG23 -0.45 -0.02 -0.18 -0.04 0.93 0.24 3hgkD1 ILE 86 HD13 -1.10 -0.03 -0.13 -0.04 0.88 -0.42 3hgkD1 GLU 87 H -0.17 0.64 0.14 -0.55 8.60 8.66 3hgkD1 GLU 87 HA -0.21 0.06 0.43 -0.75 4.29 3.82 3hgkD1 GLU 87 HB2 -0.05 0.00 -0.01 -0.04 2.09 1.99 3hgkD1 GLU 87 HB3 -0.12 -0.02 0.06 -0.04 1.99 1.87 3hgkD1 GLU 87 HG2 -0.09 0.48 0.20 -0.04 2.34 2.89 3hgkD1 GLU 87 HG3 -0.03 -0.00 0.11 -0.04 2.34 2.37 3hgkD1 THR 88 H -0.05 0.65 0.00 -0.55 8.28 8.33 3hgkD1 THR 88 HA 0.22 0.07 0.44 -0.75 4.39 4.36 3hgkD1 THR 88 HB -0.06 0.15 0.06 -0.04 4.32 4.42 3hgkD1 THR 88 HG23 -0.12 -0.02 -0.15 -0.04 1.22 0.89 3hgkD1 LEU 89 H -0.12 0.14 -0.69 -0.55 8.37 7.15 3hgkD1 LEU 89 HA -0.15 0.17 0.73 -0.75 4.35 4.34 3hgkD1 LEU 89 HB2 -0.34 -0.13 -0.02 -0.04 1.64 1.11 3hgkD1 LEU 89 HB3 -0.16 0.41 0.10 -0.04 1.64 1.95 3hgkD1 LEU 89 HG -0.11 -0.10 0.19 -0.04 1.64 1.59 3hgkD1 LEU 89 HD13 -0.55 0.04 -0.01 -0.04 0.93 0.37 3hgkD1 LEU 89 HD23 0.11 0.00 0.00 -0.04 0.89 0.97 3hgkD1 SER 90 H -0.18 0.36 -0.29 -0.55 8.46 7.80 3hgkD1 SER 90 HA -0.14 0.10 0.70 -0.75 4.49 4.39 3hgkD1 SER 90 HB2 -0.33 0.07 0.10 -0.04 3.95 3.75 3hgkD1 SER 90 HB3 -0.23 -0.09 0.16 -0.04 3.93 3.73 3hgkD1 PHE 91 H 0.07 0.17 -0.62 -0.55 8.34 7.41 3hgkD1 PHE 91 HA -0.03 0.11 0.56 -0.75 4.62 4.50 3hgkD1 PHE 91 HB2 -0.04 0.08 -0.03 -0.04 3.15 3.12 3hgkD1 PHE 91 HB3 0.00 -0.04 0.09 -0.04 3.06 3.07 3hgkD1 PHE 91 HD2 -0.07 0.14 -0.02 -0.04 7.28 7.29 3hgkD1 PHE 91 HE2 -0.06 -0.03 0.00 -0.04 7.38 7.25 3hgkD1 PHE 91 HZ -0.06 -0.06 -0.02 -0.04 7.32 7.15 3hgkD1 CYS 92 H 0.01 0.25 -0.56 -0.55 8.50 7.65 3hgkD1 CYS 92 HA 0.04 -0.04 0.18 -0.75 4.58 4.01 3hgkD1 CYS 92 HB2 -0.00 0.01 0.19 -0.04 2.97 3.12 3hgkD1 CYS 92 HB3 0.01 -0.11 0.17 -0.04 2.97 3.00 3hgkD1 ARG 93 H 0.11 0.12 -0.00 -0.55 8.46 8.13 3hgkD1 ARG 93 HA -0.00 0.19 1.08 -0.75 4.34 4.85 3hgkD1 ARG 93 HB2 0.07 0.13 -0.07 -0.04 1.90 1.98 3hgkD1 ARG 93 HB3 0.10 -0.04 0.22 -0.04 1.80 2.04 3hgkD1 ARG 93 HG2 0.01 -0.04 0.04 -0.04 1.67 1.64 3hgkD1 ARG 93 HG3 -0.06 -0.05 0.00 -0.04 1.67 1.52 3hgkD1 ARG 93 HD2 -0.01 0.08 0.06 -0.04 3.22 3.30 3hgkD1 ARG 93 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3hgkD1 HIS 94 H 0.01 0.31 -0.07 -0.55 8.41 8.11 3hgkD1 HIS 94 HA -0.23 0.17 0.57 -0.75 4.63 4.38 3hgkD1 HIS 94 HB2 -0.35 0.01 -0.37 -0.04 3.26 2.51 3hgkD1 HIS 94 HB3 -0.15 -0.15 -0.16 -0.04 3.20 2.70 3hgkD1 HIS 94 HD2 -0.28 -0.14 0.09 -0.04 6.97 6.59 3hgkD1 HIS 94 HE1 -0.21 -0.03 0.02 -0.04 7.75 7.49 3hgkD1 PRO 95 HA 0.02 0.18 0.74 -0.51 4.44 4.86 3hgkD1 PRO 95 HB2 -0.12 0.04 0.07 -0.04 2.28 2.23 3hgkD1 PRO 95 HB3 -0.07 0.02 0.09 -0.04 2.02 2.01 3hgkD1 PRO 95 HG2 -0.37 0.05 -0.03 -0.04 2.03 1.64 3hgkD1 PRO 95 HG3 -0.19 0.04 0.03 -0.04 2.03 1.86 3hgkD1 PRO 95 HD2 -0.21 0.11 0.19 -0.04 3.68 3.73 3hgkD1 PRO 95 HD3 -0.26 0.15 0.06 -0.04 3.65 3.56 3hgkD1 HIS 96 H 0.18 0.04 -0.21 -0.55 8.41 7.87 3hgkD1 HIS 96 HA 0.00 0.57 0.90 -0.75 4.63 5.35 3hgkD1 HIS 96 HB2 -0.33 -0.05 -0.03 -0.04 3.26 2.82 3hgkD1 HIS 96 HB3 -0.11 -0.07 0.09 -0.04 3.20 3.07 3hgkD1 HIS 96 HD2 0.03 0.52 -0.05 -0.04 6.97 7.43 3hgkD1 HIS 96 HE1 0.05 -0.04 0.02 -0.04 7.75 7.73 3hgkD1 LEU 97 H 0.10 0.35 -0.34 -0.55 8.37 7.93 3hgkD1 LEU 97 HA 0.17 0.05 0.60 -0.75 4.35 4.42 3hgkD1 LEU 97 HB2 0.08 -0.11 -0.16 -0.04 1.64 1.40 3hgkD1 LEU 97 HB3 0.15 0.12 -0.19 -0.04 1.64 1.67 3hgkD1 LEU 97 HG 0.44 0.00 -0.03 -0.04 1.64 2.01 3hgkD1 LEU 97 HD13 -0.04 0.12 -0.18 -0.04 0.93 0.79 3hgkD1 LEU 97 HD23 0.09 -0.00 -0.15 -0.04 0.89 0.79 3hgkD1 VAL 98 H 0.24 0.60 0.11 -0.55 8.24 8.64 3hgkD1 VAL 98 HA 0.13 0.01 0.47 -0.75 4.13 3.99 3hgkD1 VAL 98 HB 0.26 -0.06 0.13 -0.04 2.12 2.40 3hgkD1 VAL 98 HG13 0.19 0.00 -0.10 -0.04 0.97 1.02 3hgkD1 VAL 98 HG23 0.05 0.07 -0.18 -0.04 0.95 0.85 3hgkD1 SER 99 H 0.12 0.08 0.21 -0.55 8.46 8.33 3hgkD1 SER 99 HA 0.07 0.13 0.62 -0.75 4.49 4.55 3hgkD1 SER 99 HB2 0.06 0.10 0.13 -0.04 3.95 4.19 3hgkD1 SER 99 HB3 0.06 -0.12 0.07 -0.04 3.93 3.89 3hgkD1 LEU 100 H -0.03 0.24 0.22 -0.55 8.37 8.25 3hgkD1 LEU 100 HA -0.32 0.17 0.91 -0.75 4.35 4.36 3hgkD1 LEU 100 HB2 -0.22 0.00 0.07 -0.04 1.64 1.45 3hgkD1 LEU 100 HB3 -0.15 0.05 0.15 -0.04 1.64 1.65 3hgkD1 LEU 100 HG -0.54 0.05 0.09 -0.04 1.64 1.21 3hgkD1 LEU 100 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.59 3hgkD1 LEU 100 HD23 -0.12 -0.02 -0.34 -0.04 0.89 0.37 3hgkD1 ILE 101 H -0.11 0.41 0.19 -0.55 8.25 8.19 3hgkD1 ILE 101 HA -0.03 0.13 0.57 -0.75 4.18 4.10 3hgkD1 ILE 101 HB -0.01 -0.08 -0.09 -0.04 1.89 1.66 3hgkD1 ILE 101 HG12 0.01 0.05 -0.10 -0.04 1.49 1.41 3hgkD1 ILE 101 HG13 0.03 -0.01 -0.16 -0.04 1.21 1.02 3hgkD1 ILE 101 HG23 -0.01 -0.02 -0.20 -0.04 0.93 0.66 3hgkD1 ILE 101 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 3hgkD1 GLY 102 H -0.07 0.19 0.16 -0.55 8.43 8.17 3hgkD1 GLY 102 HA2 0.06 0.30 0.51 -0.51 4.01 4.38 3hgkD1 GLY 102 HA3 -0.01 -0.14 0.25 -0.51 4.01 3.60 3hgkD1 PHE 103 H -0.06 0.24 0.25 -0.55 8.34 8.21 3hgkD1 PHE 103 HA 0.04 0.10 0.54 -0.75 4.62 4.56 3hgkD1 PHE 103 HB2 0.06 0.09 0.12 -0.04 3.15 3.38 3hgkD1 PHE 103 HB3 -0.12 0.06 -0.19 -0.04 3.06 2.77 3hgkD1 PHE 103 HD2 0.10 0.07 -0.11 -0.04 7.28 7.30 3hgkD1 PHE 103 HE2 0.02 -0.03 -0.21 -0.04 7.38 7.12 3hgkD1 PHE 103 HZ -0.01 -0.01 -0.15 -0.04 7.32 7.11 3hgkD1 CYS 104 H 0.45 0.46 0.06 -0.55 8.50 8.93 3hgkD1 CYS 104 HA -0.30 0.13 0.49 -0.75 4.58 4.15 3hgkD1 CYS 104 HB2 -0.05 0.02 -0.35 -0.04 2.97 2.54 3hgkD1 CYS 104 HB3 0.01 -0.12 -0.03 -0.04 2.97 2.80 3hgkD1 ASP 105 H -0.01 0.17 0.08 -0.55 8.40 8.09 3hgkD1 ASP 105 HA 0.03 0.40 0.89 -0.75 4.63 5.20 3hgkD1 ASP 105 HB2 0.42 -0.01 -0.03 -0.04 2.71 3.04 3hgkD1 ASP 105 HB3 0.16 -0.01 0.03 -0.04 2.70 2.84 3hgkD1 GLU 106 H -0.03 0.01 -0.13 -0.55 8.60 7.91 3hgkD1 GLU 106 HA -0.01 0.06 0.44 -0.75 4.29 4.02 3hgkD1 GLU 106 HB2 -0.05 0.02 0.09 -0.04 2.09 2.11 3hgkD1 GLU 106 HB3 -0.04 -0.04 0.12 -0.04 1.99 1.98 3hgkD1 GLU 106 HG2 -0.02 0.02 -0.20 -0.04 2.34 2.09 3hgkD1 GLU 106 HG3 -0.02 0.01 0.02 -0.04 2.34 2.30 3hgkD1 ARG 107 H -0.01 0.17 0.22 -0.55 8.46 8.28 3hgkD1 ARG 107 HA -0.01 0.04 0.37 -0.75 4.34 4.00 3hgkD1 ARG 107 HB2 -0.01 0.13 -0.01 -0.04 1.90 1.98 3hgkD1 ARG 107 HB3 -0.01 0.02 0.18 -0.04 1.80 1.95 3hgkD1 ARG 107 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 3hgkD1 ARG 107 HG3 -0.01 -0.08 -0.16 -0.04 1.67 1.38 3hgkD1 ARG 107 HD2 -0.01 0.01 0.00 -0.04 3.22 3.19 3hgkD1 ARG 107 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 3hgkD1 ASN 108 H -0.02 0.17 -0.05 -0.55 8.53 8.09 3hgkD1 ASN 108 HA -0.03 0.04 0.25 -0.75 4.76 4.26 3hgkD1 ASN 108 HB2 -0.01 0.18 -0.17 -0.04 2.88 2.84 3hgkD1 ASN 108 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.77 3hgkD1 ASN 108 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 3hgkD1 ASN 108 HD22 -0.01 0.05 -0.16 -0.04 7.74 7.58 3hgkD1 GLU 109 H -0.03 0.30 -1.05 -0.55 8.60 7.28 3hgkD1 GLU 109 HA -0.04 -0.01 0.46 -0.75 4.29 3.94 3hgkD1 GLU 109 HB2 -0.02 0.08 -0.08 -0.04 2.09 2.03 3hgkD1 GLU 109 HB3 -0.00 -0.17 -0.03 -0.04 1.99 1.75 3hgkD1 GLU 109 HG2 -0.01 0.31 0.05 -0.04 2.34 2.65 3hgkD1 GLU 109 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 3hgkD1 MET 110 H -0.09 0.01 -0.06 -0.55 8.47 7.77 3hgkD1 MET 110 HA -0.22 0.62 0.71 -0.75 4.52 4.87 3hgkD1 MET 110 HB2 -2.23 -0.00 0.11 -0.04 2.15 -0.02 3hgkD1 MET 110 HB3 -0.61 0.07 -0.09 -0.04 2.03 1.36 3hgkD1 MET 110 HG2 -0.25 0.02 -0.09 -0.04 2.63 2.26 3hgkD1 MET 110 HG3 -0.37 -0.01 0.10 -0.04 2.56 2.24 3hgkD1 MET 110 HE3 -0.17 0.01 -0.11 -0.04 2.10 1.79 3hgkD1 ILE 111 H 0.06 0.13 -0.07 -0.55 8.25 7.82 3hgkD1 ILE 111 HA 0.18 0.12 0.32 -0.75 4.18 4.04 3hgkD1 ILE 111 HB 0.11 0.01 -0.17 -0.04 1.89 1.79 3hgkD1 ILE 111 HG12 0.10 -0.03 -0.04 -0.04 1.49 1.48 3hgkD1 ILE 111 HG13 0.05 -0.07 -0.02 -0.04 1.21 1.13 3hgkD1 ILE 111 HG23 0.14 0.00 -0.20 -0.04 0.93 0.83 3hgkD1 ILE 111 HD13 0.03 0.02 -0.09 -0.04 0.88 0.80 3hgkD1 LEU 112 H 0.26 0.06 0.02 -0.55 8.37 8.17 3hgkD1 LEU 112 HA 0.18 0.20 0.83 -0.75 4.35 4.80 3hgkD1 LEU 112 HB2 0.39 0.01 0.11 -0.04 1.64 2.11 3hgkD1 LEU 112 HB3 0.33 0.02 -0.02 -0.04 1.64 1.93 3hgkD1 LEU 112 HG 0.51 0.14 -0.28 -0.04 1.64 1.96 3hgkD1 LEU 112 HD13 0.26 0.00 -0.03 -0.04 0.93 1.12 3hgkD1 LEU 112 HD23 -0.20 0.02 0.01 -0.04 0.89 0.68 3hgkD1 ILE 113 H -0.09 0.60 0.24 -0.55 8.25 8.45 3hgkD1 ILE 113 HA 0.16 0.34 0.93 -0.75 4.18 4.86 3hgkD1 ILE 113 HB -0.03 -0.30 0.12 -0.04 1.89 1.63 3hgkD1 ILE 113 HG12 0.04 0.01 -0.33 -0.04 1.49 1.17 3hgkD1 ILE 113 HG13 0.06 -0.04 -0.48 -0.04 1.21 0.70 3hgkD1 ILE 113 HG23 0.03 0.01 -0.17 -0.04 0.93 0.75 3hgkD1 ILE 113 HD13 -0.03 -0.03 -0.31 -0.04 0.88 0.46 3hgkD1 TYR 114 H 0.30 0.61 0.42 -0.55 8.29 9.07 3hgkD1 TYR 114 HA 0.06 0.17 1.05 -0.75 4.56 5.08 3hgkD1 TYR 114 HB2 0.09 -0.03 -0.03 -0.04 3.06 3.04 3hgkD1 TYR 114 HB3 0.07 0.10 0.09 -0.04 2.98 3.20 3hgkD1 TYR 114 HD2 0.10 0.13 -0.26 -0.04 7.15 7.08 3hgkD1 TYR 114 HE2 0.12 -0.01 -0.15 -0.04 6.85 6.77 3hgkD1 LYS 115 H 0.17 0.34 0.22 -0.55 8.42 8.60 3hgkD1 LYS 115 HA 0.13 0.12 0.65 -0.75 4.32 4.45 3hgkD1 LYS 115 HB2 0.10 -0.03 0.14 -0.04 1.87 2.04 3hgkD1 LYS 115 HB3 0.08 0.08 -0.03 -0.04 1.79 1.89 3hgkD1 LYS 115 HG2 0.06 0.01 0.06 -0.04 1.46 1.55 3hgkD1 LYS 115 HG3 0.07 0.01 0.09 -0.04 1.46 1.59 3hgkD1 LYS 115 HD2 0.08 -0.04 0.05 -0.04 1.69 1.73 3hgkD1 LYS 115 HD3 0.07 -0.02 0.09 -0.04 1.68 1.78 3hgkD1 LYS 115 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 3hgkD1 LYS 115 HE3 0.03 0.04 -0.08 -0.04 2.99 2.95 3hgkD1 TYR 116 H 0.22 0.41 0.14 -0.55 8.29 8.51 3hgkD1 TYR 116 HA 0.06 0.05 0.48 -0.75 4.56 4.39 3hgkD1 TYR 116 HB2 0.06 -0.04 -0.31 -0.04 3.06 2.73 3hgkD1 TYR 116 HB3 0.04 -0.01 -0.08 -0.04 2.98 2.89 3hgkD1 TYR 116 HD2 0.04 -0.04 -0.17 -0.04 7.15 6.94 3hgkD1 TYR 116 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.73 3hgkD1 MET 117 H -0.46 0.15 0.08 -0.55 8.47 7.70 3hgkD1 MET 117 HA -0.18 0.04 0.70 -0.75 4.52 4.33 3hgkD1 MET 117 HB2 -0.22 -0.07 0.11 -0.04 2.15 1.93 3hgkD1 MET 117 HB3 -0.16 0.23 -0.07 -0.04 2.03 1.99 3hgkD1 MET 117 HG2 -0.07 0.11 -0.14 -0.04 2.63 2.48 3hgkD1 MET 117 HG3 -0.07 -0.01 -0.15 -0.04 2.56 2.29 3hgkD1 MET 117 HE3 0.06 0.04 -0.11 -0.04 2.10 2.04 3hgkD1 GLU 118 H -0.17 0.03 0.22 -0.55 8.60 8.13 3hgkD1 GLU 118 HA -0.14 0.04 0.22 -0.75 4.29 3.66 3hgkD1 GLU 118 HB2 -0.12 -0.18 -0.06 -0.04 2.09 1.70 3hgkD1 GLU 118 HB3 -0.08 0.11 -0.14 -0.04 1.99 1.84 3hgkD1 GLU 118 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 3hgkD1 GLU 118 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 3hgkD1 ASN 119 H -0.22 0.43 -0.20 -0.55 8.53 7.99 3hgkD1 ASN 119 HA -0.05 0.19 0.66 -0.75 4.76 4.81 3hgkD1 ASN 119 HB2 -0.40 -0.03 -0.14 -0.04 2.88 2.27 3hgkD1 ASN 119 HB3 -0.04 0.06 0.01 -0.04 2.79 2.77 3hgkD1 ASN 119 HD21 -0.26 -0.01 -0.17 -0.04 7.03 6.56 3hgkD1 ASN 119 HD22 -0.06 0.08 -0.15 -0.04 7.74 7.56 3hgkD1 GLY 120 H -0.15 0.25 -0.25 -0.55 8.43 7.73 3hgkD1 GLY 120 HA2 -0.08 -0.02 0.29 -0.51 4.01 3.68 3hgkD1 GLY 120 HA3 -0.03 0.06 0.46 -0.51 4.01 4.00 3hgkD1 ASN 121 H 0.01 0.05 0.13 -0.55 8.53 8.16 3hgkD1 ASN 121 HA 0.01 0.18 0.45 -0.75 4.76 4.64 3hgkD1 ASN 121 HB2 0.01 0.01 0.24 -0.04 2.88 3.10 3hgkD1 ASN 121 HB3 -0.01 0.19 0.08 -0.04 2.79 3.01 3hgkD1 ASN 121 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3hgkD1 ASN 121 HD22 -0.01 0.11 0.08 -0.04 7.74 7.88 3hgkD1 LEU 122 H 0.04 0.28 0.09 -0.55 8.37 8.24 3hgkD1 LEU 122 HA 0.13 0.18 0.41 -0.75 4.35 4.32 3hgkD1 LEU 122 HB2 0.04 0.16 0.10 -0.04 1.64 1.91 3hgkD1 LEU 122 HB3 0.06 -0.03 0.17 -0.04 1.64 1.80 3hgkD1 LEU 122 HG 0.09 -0.04 -0.20 -0.04 1.64 1.46 3hgkD1 LEU 122 HD13 0.06 0.02 -0.03 -0.04 0.93 0.94 3hgkD1 LEU 122 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 3hgkD1 LYS 123 H 0.07 0.28 -0.15 -0.55 8.42 8.07 3hgkD1 LYS 123 HA 0.11 0.09 0.39 -0.75 4.32 4.15 3hgkD1 LYS 123 HB2 0.08 -0.13 -0.16 -0.04 1.87 1.62 3hgkD1 LYS 123 HB3 0.05 0.02 -0.11 -0.04 1.79 1.71 3hgkD1 LYS 123 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.40 3hgkD1 LYS 123 HG3 0.12 0.03 0.05 -0.04 1.46 1.61 3hgkD1 LYS 123 HD2 0.10 -0.08 -0.05 -0.04 1.69 1.61 3hgkD1 LYS 123 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.62 3hgkD1 LYS 123 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.02 3hgkD1 LYS 123 HE3 0.08 -0.02 0.01 -0.04 2.99 3.02 3hgkD1 ARG 124 H 0.06 0.15 -0.66 -0.55 8.46 7.47 3hgkD1 ARG 124 HA -0.06 0.03 0.31 -0.75 4.34 3.87 3hgkD1 ARG 124 HB2 -0.02 -0.23 0.04 -0.04 1.90 1.64 3hgkD1 ARG 124 HB3 -0.06 0.35 -0.01 -0.04 1.80 2.04 3hgkD1 ARG 124 HG2 -0.13 0.04 0.08 -0.04 1.67 1.62 3hgkD1 ARG 124 HG3 -0.07 -0.11 0.02 -0.04 1.67 1.47 3hgkD1 ARG 124 HD2 -0.21 0.24 -0.07 -0.04 3.22 3.14 3hgkD1 ARG 124 HD3 -0.42 0.06 -0.11 -0.04 3.22 2.71 3hgkD1 HIS 125 H 0.16 0.32 -0.54 -0.55 8.41 7.81 3hgkD1 HIS 125 HA 0.06 0.26 0.79 -0.75 4.63 4.98 3hgkD1 HIS 125 HB2 0.09 0.06 0.02 -0.04 3.26 3.40 3hgkD1 HIS 125 HB3 0.10 -0.04 0.04 -0.04 3.20 3.26 3hgkD1 HIS 125 HD2 0.05 0.27 -0.10 -0.04 6.97 7.15 3hgkD1 HIS 125 HE1 0.29 -0.07 -0.06 -0.04 7.75 7.87 3hgkD1 LEU 126 H 0.12 0.05 -0.15 -0.55 8.37 7.84 3hgkD1 LEU 126 HA 0.13 0.20 0.86 -0.75 4.35 4.78 3hgkD1 LEU 126 HB2 0.13 -0.13 0.13 -0.04 1.64 1.73 3hgkD1 LEU 126 HB3 0.13 -0.05 0.10 -0.04 1.64 1.78 3hgkD1 LEU 126 HG 0.13 0.08 -0.10 -0.04 1.64 1.71 3hgkD1 LEU 126 HD13 0.11 0.12 -0.00 -0.04 0.93 1.12 3hgkD1 LEU 126 HD23 0.11 0.02 0.04 -0.04 0.89 1.02 3hgkD1 TYR 127 H 0.12 0.24 0.03 -0.55 8.29 8.12 3hgkD1 TYR 127 HA 0.02 0.14 0.22 -0.75 4.56 4.19 3hgkD1 TYR 127 HB2 0.03 0.28 0.21 -0.04 3.06 3.54 3hgkD1 TYR 127 HB3 0.03 -0.18 0.16 -0.04 2.98 2.95 3hgkD1 TYR 127 HD2 0.02 -0.02 0.01 -0.04 7.15 7.11 3hgkD1 TYR 127 HE2 0.00 -0.06 -0.04 -0.04 6.85 6.72 3hgkD1 GLY 128 H 0.06 0.07 0.13 -0.55 8.43 8.14 3hgkD1 GLY 128 HA2 -0.17 -0.04 0.33 -0.51 4.01 3.62 3hgkD1 GLY 128 HA3 -0.17 0.01 0.38 -0.51 4.01 3.71 3hgkD1 SER 129 H -0.25 0.33 0.27 -0.55 8.46 8.27 3hgkD1 SER 129 HA -0.27 -0.01 0.41 -0.75 4.49 3.86 3hgkD1 SER 129 HB2 -0.10 -0.07 0.02 -0.04 3.95 3.77 3hgkD1 SER 129 HB3 -0.16 0.14 0.20 -0.04 3.93 4.07 3hgkD1 ASP 130 H -0.09 0.06 0.12 -0.55 8.40 7.94 3hgkD1 ASP 130 HA -0.04 -0.03 0.29 -0.75 4.63 4.09 3hgkD1 ASP 130 HB2 -0.06 0.30 0.30 -0.04 2.71 3.21 3hgkD1 ASP 130 HB3 -0.03 -0.27 0.25 -0.04 2.70 2.61 3hgkD1 LEU 131 H -0.03 -0.02 0.12 -0.55 8.37 7.90 3hgkD1 LEU 131 HA -0.01 -0.04 0.42 -0.75 4.35 3.96 3hgkD1 LEU 131 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.38 3hgkD1 LEU 131 HB3 -0.04 0.22 0.52 -0.04 1.64 2.30 3hgkD1 LEU 131 HG 0.04 0.28 -0.01 -0.04 1.64 1.91 3hgkD1 LEU 131 HD13 0.05 -0.05 -0.00 -0.04 0.93 0.88 3hgkD1 LEU 131 HD23 -0.06 -0.00 0.03 -0.04 0.89 0.81 3hgkD1 PRO 132 HA 0.01 0.03 0.52 -0.51 4.44 4.48 3hgkD1 PRO 132 HB2 0.02 -0.02 0.12 -0.04 2.28 2.36 3hgkD1 PRO 132 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 3hgkD1 PRO 132 HG2 0.03 0.08 0.01 -0.04 2.03 2.11 3hgkD1 PRO 132 HG3 0.02 0.02 0.08 -0.04 2.03 2.10 3hgkD1 PRO 132 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 3hgkD1 PRO 132 HD3 0.00 0.04 0.16 -0.04 3.65 3.81 3hgkD1 THR 133 H 0.02 0.04 0.15 -0.55 8.28 7.94 3hgkD1 THR 133 HA 0.02 -0.07 0.32 -0.75 4.39 3.90 3hgkD1 THR 133 HB 0.04 0.28 0.10 -0.04 4.32 4.70 3hgkD1 THR 133 HG23 0.01 -0.02 0.10 -0.04 1.22 1.27 3hgkD1 MET 134 H 0.02 -0.12 -0.27 -0.55 8.47 7.55 3hgkD1 MET 134 HA 0.02 0.00 0.24 -0.75 4.52 4.03 3hgkD1 MET 134 HB2 0.01 -0.12 -0.26 -0.04 2.15 1.74 3hgkD1 MET 134 HB3 0.02 0.08 0.03 -0.04 2.03 2.11 3hgkD1 MET 134 HG2 0.02 -0.06 0.09 -0.04 2.63 2.64 3hgkD1 MET 134 HG3 0.02 0.01 0.05 -0.04 2.56 2.60 3hgkD1 MET 134 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.04 3hgkD1 SER 135 H 0.03 -0.07 0.08 -0.55 8.46 7.95 3hgkD1 SER 135 HA 0.06 0.28 0.56 -0.75 4.49 4.64 3hgkD1 SER 135 HB2 0.06 0.03 0.23 -0.04 3.95 4.24 3hgkD1 SER 135 HB3 0.05 0.01 0.10 -0.04 3.93 4.04 3hgkD1 MET 136 H 0.05 0.22 0.11 -0.55 8.47 8.31 3hgkD1 MET 136 HA -0.03 0.07 0.83 -0.75 4.52 4.64 3hgkD1 MET 136 HB2 0.04 0.14 -0.19 -0.04 2.15 2.10 3hgkD1 MET 136 HB3 0.06 0.05 0.08 -0.04 2.03 2.19 3hgkD1 MET 136 HG2 -0.02 0.01 -0.26 -0.04 2.63 2.32 3hgkD1 MET 136 HG3 -0.12 -0.08 -0.05 -0.04 2.56 2.27 3hgkD1 MET 136 HE3 0.07 0.00 -0.09 -0.04 2.10 2.04 3hgkD1 SER 137 H -0.02 0.12 0.12 -0.55 8.46 8.14 3hgkD1 SER 137 HA 0.06 0.13 0.26 -0.75 4.49 4.19 3hgkD1 SER 137 HB2 0.05 -0.01 0.20 -0.04 3.95 4.15 3hgkD1 SER 137 HB3 0.00 0.12 0.16 -0.04 3.93 4.17 3hgkD1 TRP 138 H 0.23 0.17 0.17 -0.55 7.97 7.99 3hgkD1 TRP 138 HA -0.09 0.21 0.44 -0.75 4.62 4.42 3hgkD1 TRP 138 HB2 -0.08 0.05 0.06 -0.04 3.23 3.22 3hgkD1 TRP 138 HB3 -0.07 -0.01 0.11 -0.04 3.23 3.22 3hgkD1 TRP 138 HD1 -0.08 0.03 -0.02 -0.04 7.22 7.12 3hgkD1 TRP 138 HE1 -0.10 -0.01 -0.14 -0.04 10.20 9.91 3hgkD1 TRP 138 HE3 -0.17 0.06 0.02 -0.04 7.59 7.46 3hgkD1 TRP 138 HZ2 -0.39 0.03 -0.08 -0.04 7.44 6.95 3hgkD1 TRP 138 HZ3 -0.43 0.10 -0.13 -0.04 7.13 6.62 3hgkD1 TRP 138 HH2 -2.54 -0.01 -0.07 -0.04 7.19 4.53 3hgkD1 GLU 139 H 0.05 0.10 -0.01 -0.55 8.60 8.20 3hgkD1 GLU 139 HA -0.25 0.11 0.44 -0.75 4.29 3.83 3hgkD1 GLU 139 HB2 -0.04 -0.07 0.13 -0.04 2.09 2.07 3hgkD1 GLU 139 HB3 -0.07 0.07 0.04 -0.04 1.99 1.98 3hgkD1 GLU 139 HG2 -0.02 0.06 0.06 -0.04 2.34 2.41 3hgkD1 GLU 139 HG3 -0.04 0.05 0.08 -0.04 2.34 2.38 3hgkD1 GLN 140 H -0.06 0.05 -0.21 -0.55 8.47 7.70 3hgkD1 GLN 140 HA -0.09 0.04 0.33 -0.75 4.36 3.88 3hgkD1 GLN 140 HB2 -0.11 -0.06 0.08 -0.04 2.15 2.02 3hgkD1 GLN 140 HB3 -0.08 0.13 -0.06 -0.04 2.02 1.97 3hgkD1 GLN 140 HG2 -0.21 0.06 -0.06 -0.04 2.40 2.14 3hgkD1 GLN 140 HG3 -0.11 0.01 -0.11 -0.04 2.39 2.14 3hgkD1 GLN 140 HE21 -0.10 0.07 0.02 -0.04 6.97 6.92 3hgkD1 GLN 140 HE22 -0.05 0.03 0.05 -0.04 7.69 7.67 3hgkD1 ARG 141 H -0.08 0.44 -0.43 -0.55 8.46 7.84 3hgkD1 ARG 141 HA -0.05 0.04 0.40 -0.75 4.34 3.98 3hgkD1 ARG 141 HB2 -0.02 0.04 0.16 -0.04 1.90 2.03 3hgkD1 ARG 141 HB3 -0.04 -0.07 -0.04 -0.04 1.80 1.60 3hgkD1 ARG 141 HG2 0.06 -0.09 -0.01 -0.04 1.67 1.59 3hgkD1 ARG 141 HG3 0.09 0.35 -0.04 -0.04 1.67 2.03 3hgkD1 ARG 141 HD2 0.31 -0.11 -0.04 -0.04 3.22 3.34 3hgkD1 ARG 141 HD3 0.21 -0.02 -0.07 -0.04 3.22 3.30 3hgkD1 LEU 142 H -0.41 0.53 -0.16 -0.55 8.37 7.79 3hgkD1 LEU 142 HA -0.28 0.03 0.68 -0.75 4.35 4.03 3hgkD1 LEU 142 HB2 -0.50 0.12 0.23 -0.04 1.64 1.45 3hgkD1 LEU 142 HB3 -0.30 -0.07 0.04 -0.04 1.64 1.27 3hgkD1 LEU 142 HG -1.76 0.12 -0.02 -0.04 1.64 -0.07 3hgkD1 LEU 142 HD13 -0.66 -0.02 -0.07 -0.04 0.93 0.13 3hgkD1 LEU 142 HD23 -0.19 -0.01 -0.01 -0.04 0.89 0.65 3hgkD1 GLU 143 H -0.15 0.68 0.08 -0.55 8.60 8.66 3hgkD1 GLU 143 HA -0.05 -0.01 0.52 -0.75 4.29 3.99 3hgkD1 GLU 143 HB2 -0.06 0.21 0.19 -0.04 2.09 2.39 3hgkD1 GLU 143 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 3hgkD1 GLU 143 HG2 -0.09 0.08 -0.06 -0.04 2.34 2.24 3hgkD1 GLU 143 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.22 3hgkD1 ILE 144 H -0.07 0.45 -0.31 -0.55 8.25 7.77 3hgkD1 ILE 144 HA -0.05 0.04 0.48 -0.75 4.18 3.90 3hgkD1 ILE 144 HB -0.02 0.12 0.03 -0.04 1.89 1.98 3hgkD1 ILE 144 HG12 0.02 0.07 0.01 -0.04 1.49 1.55 3hgkD1 ILE 144 HG13 -0.02 0.04 0.10 -0.04 1.21 1.28 3hgkD1 ILE 144 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 3hgkD1 ILE 144 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 3hgkD1 CYS 145 H -0.07 0.19 -0.30 -0.55 8.50 7.77 3hgkD1 CYS 145 HA 0.03 0.06 0.58 -0.75 4.58 4.50 3hgkD1 CYS 145 HB2 -0.06 0.36 0.27 -0.04 2.97 3.49 3hgkD1 CYS 145 HB3 -0.02 -0.05 0.00 -0.04 2.97 2.85 3hgkD1 ILE 146 H -0.03 0.77 -0.07 -0.55 8.25 8.37 3hgkD1 ILE 146 HA 0.06 0.04 0.56 -0.75 4.18 4.09 3hgkD1 ILE 146 HB -0.01 0.13 0.20 -0.04 1.89 2.16 3hgkD1 ILE 146 HG12 -0.01 -0.14 -0.16 -0.04 1.49 1.14 3hgkD1 ILE 146 HG13 -0.05 0.04 0.00 -0.04 1.21 1.16 3hgkD1 ILE 146 HG23 0.04 -0.01 -0.05 -0.04 0.93 0.87 3hgkD1 ILE 146 HD13 -0.05 0.01 -0.16 -0.04 0.88 0.64 3hgkD1 GLY 147 H -0.06 0.70 0.04 -0.55 8.43 8.56 3hgkD1 GLY 147 HA2 -0.18 -0.02 0.37 -0.51 4.01 3.67 3hgkD1 GLY 147 HA3 -0.43 0.17 0.35 -0.51 4.01 3.59 3hgkD1 ALA 148 H -0.09 0.41 -0.41 -0.55 8.40 7.76 3hgkD1 ALA 148 HA -0.15 0.04 0.33 -0.75 4.34 3.81 3hgkD1 ALA 148 HB3 0.09 0.03 0.00 -0.04 1.41 1.50 3hgkD1 ALA 149 H 0.01 0.47 -0.60 -0.55 8.40 7.73 3hgkD1 ALA 149 HA -0.59 -0.01 0.56 -0.75 4.34 3.55 3hgkD1 ALA 149 HB3 0.05 0.07 0.10 -0.04 1.41 1.59 3hgkD1 ARG 150 H 0.03 0.52 0.05 -0.55 8.46 8.51 3hgkD1 ARG 150 HA 0.18 -0.05 0.38 -0.75 4.34 4.09 3hgkD1 ARG 150 HB2 0.19 0.05 0.14 -0.04 1.90 2.25 3hgkD1 ARG 150 HB3 0.44 0.13 0.03 -0.04 1.80 2.35 3hgkD1 ARG 150 HG2 0.28 0.01 -0.01 -0.04 1.67 1.91 3hgkD1 ARG 150 HG3 0.26 -0.08 0.09 -0.04 1.67 1.90 3hgkD1 ARG 150 HD2 0.16 -0.02 0.01 -0.04 3.22 3.32 3hgkD1 ARG 150 HD3 0.15 -0.01 0.02 -0.04 3.22 3.34 3hgkD1 GLY 151 H -0.05 0.34 -0.58 -0.55 8.43 7.59 3hgkD1 GLY 151 HA2 -0.23 -0.00 0.35 -0.51 4.01 3.62 3hgkD1 GLY 151 HA3 -0.09 0.14 0.26 -0.51 4.01 3.81 3hgkD1 LEU 152 H -0.19 0.46 -0.04 -0.55 8.37 8.06 3hgkD1 LEU 152 HA -0.17 0.04 0.41 -0.75 4.35 3.88 3hgkD1 LEU 152 HB2 -0.33 0.11 0.13 -0.04 1.64 1.51 3hgkD1 LEU 152 HB3 -0.32 -0.11 -0.01 -0.04 1.64 1.15 3hgkD1 LEU 152 HG -0.33 0.18 0.06 -0.04 1.64 1.50 3hgkD1 LEU 152 HD13 -0.22 -0.03 -0.08 -0.04 0.93 0.55 3hgkD1 LEU 152 HD23 -0.13 -0.03 -0.03 -0.04 0.89 0.66 3hgkD1 HIS 153 H 0.04 0.78 -0.24 -0.55 8.41 8.44 3hgkD1 HIS 153 HA 0.04 -0.09 0.31 -0.75 4.63 4.14 3hgkD1 HIS 153 HB2 0.01 0.11 -0.11 -0.04 3.26 3.23 3hgkD1 HIS 153 HB3 0.06 0.08 0.13 -0.04 3.20 3.43 3hgkD1 HIS 153 HD2 0.07 -0.13 -0.14 -0.04 6.97 6.72 3hgkD1 HIS 153 HE1 0.04 0.03 -0.06 -0.04 7.75 7.73 3hgkD1 TYR 154 H 0.19 0.59 -0.01 -0.55 8.29 8.51 3hgkD1 TYR 154 HA -0.13 -0.01 0.42 -0.75 4.56 4.08 3hgkD1 TYR 154 HB2 0.19 0.02 0.15 -0.04 3.06 3.38 3hgkD1 TYR 154 HB3 -0.10 0.22 0.10 -0.04 2.98 3.16 3hgkD1 TYR 154 HD2 0.05 0.00 -0.09 -0.04 7.15 7.06 3hgkD1 TYR 154 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.75 3hgkD1 LEU 155 H -0.01 0.28 -0.70 -0.55 8.37 7.38 3hgkD1 LEU 155 HA -0.14 0.05 0.50 -0.75 4.35 4.00 3hgkD1 LEU 155 HB2 -0.14 0.08 0.15 -0.04 1.64 1.68 3hgkD1 LEU 155 HB3 -0.13 0.07 -0.06 -0.04 1.64 1.47 3hgkD1 LEU 155 HG 0.05 -0.01 -0.03 -0.04 1.64 1.60 3hgkD1 LEU 155 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.97 3hgkD1 LEU 155 HD23 0.24 -0.04 -0.15 -0.04 0.89 0.90 3hgkD1 HIS 156 H -0.14 0.53 0.03 -0.55 8.41 8.28 3hgkD1 HIS 156 HA -0.05 0.10 0.69 -0.75 4.63 4.62 3hgkD1 HIS 156 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 3hgkD1 HIS 156 HB3 -0.00 -0.11 0.14 -0.04 3.20 3.18 3hgkD1 HIS 156 HD2 -0.00 0.20 0.01 -0.04 6.97 7.12 3hgkD1 HIS 156 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.60 3hgkD1 THR 157 H -0.16 0.39 -0.36 -0.55 8.28 7.60 3hgkD1 THR 157 HA -0.13 0.03 0.59 -0.75 4.39 4.13 3hgkD1 THR 157 HB -0.35 0.32 0.13 -0.04 4.32 4.38 3hgkD1 THR 157 HG23 -0.17 -0.02 0.03 -0.04 1.22 1.02 3hgkD1 ARG 158 H -0.21 0.19 -0.44 -0.55 8.46 7.44 3hgkD1 ARG 158 HA -0.22 0.21 0.78 -0.75 4.34 4.36 3hgkD1 ARG 158 HB2 -0.31 0.01 0.19 -0.04 1.90 1.75 3hgkD1 ARG 158 HB3 -0.36 0.00 0.22 -0.04 1.80 1.62 3hgkD1 ARG 158 HG2 -0.44 -0.01 -0.10 -0.04 1.67 1.08 3hgkD1 ARG 158 HG3 -0.75 0.32 0.04 -0.04 1.67 1.24 3hgkD1 ARG 158 HD2 -0.52 -0.01 -0.01 -0.04 3.22 2.64 3hgkD1 ARG 158 HD3 -0.59 -0.02 -0.04 -0.04 3.22 2.53 3hgkD1 ALA 159 H -0.08 0.23 -0.58 -0.55 8.40 7.42 3hgkD1 ALA 159 HA -0.03 -0.07 0.25 -0.75 4.34 3.73 3hgkD1 ALA 159 HB3 -0.07 -0.02 0.02 -0.04 1.41 1.30 3hgkD1 ILE 160 H -0.07 0.30 -0.66 -0.55 8.25 7.26 3hgkD1 ILE 160 HA -0.02 0.15 0.72 -0.75 4.18 4.28 3hgkD1 ILE 160 HB -0.05 0.01 0.09 -0.04 1.89 1.89 3hgkD1 ILE 160 HG12 -0.09 -0.07 -0.04 -0.04 1.49 1.24 3hgkD1 ILE 160 HG13 -0.15 0.37 0.05 -0.04 1.21 1.44 3hgkD1 ILE 160 HG23 0.03 -0.05 -0.29 -0.04 0.93 0.58 3hgkD1 ILE 160 HD13 -0.18 -0.02 0.01 -0.04 0.88 0.65 3hgkD1 ILE 161 H 0.04 0.82 0.35 -0.55 8.25 8.90 3hgkD1 ILE 161 HA 0.17 0.05 0.81 -0.75 4.18 4.45 3hgkD1 ILE 161 HB 0.03 0.13 0.16 -0.04 1.89 2.17 3hgkD1 ILE 161 HG12 0.04 -0.08 -0.16 -0.04 1.49 1.26 3hgkD1 ILE 161 HG13 0.06 0.03 -0.32 -0.04 1.21 0.95 3hgkD1 ILE 161 HG23 0.04 -0.03 -0.13 -0.04 0.93 0.77 3hgkD1 ILE 161 HD13 -0.03 0.01 -0.25 -0.04 0.88 0.57 3hgkD1 HIS 162 H 0.17 0.12 0.11 -0.55 8.41 8.27 3hgkD1 HIS 162 HA 0.06 0.19 0.58 -0.75 4.63 4.72 3hgkD1 HIS 162 HB2 -0.03 0.07 -0.00 -0.04 3.26 3.26 3hgkD1 HIS 162 HB3 -0.03 -0.07 -0.02 -0.04 3.20 3.04 3hgkD1 HIS 162 HD2 -0.31 -0.01 -0.10 -0.04 6.97 6.51 3hgkD1 HIS 162 HE1 -0.20 0.25 0.20 -0.04 7.75 7.96 3hgkD1 ARG 163 H 0.15 0.01 -0.11 -0.55 8.46 7.96 3hgkD1 ARG 163 HA 0.12 -0.02 0.27 -0.75 4.34 3.97 3hgkD1 ARG 163 HB2 0.14 0.16 -0.53 -0.04 1.90 1.62 3hgkD1 ARG 163 HB3 0.18 0.07 -0.10 -0.04 1.80 1.90 3hgkD1 ARG 163 HG2 0.13 0.03 -0.00 -0.04 1.67 1.79 3hgkD1 ARG 163 HG3 0.04 -0.15 -0.12 -0.04 1.67 1.39 3hgkD1 ARG 163 HD2 0.04 -0.07 -0.16 -0.04 3.22 2.99 3hgkD1 ARG 163 HD3 0.09 0.18 -0.32 -0.04 3.22 3.13 3hgkD1 ASP 164 H 0.32 0.39 -0.92 -0.55 8.40 7.65 3hgkD1 ASP 164 HA 0.01 0.09 0.84 -0.75 4.63 4.82 3hgkD1 ASP 164 HB2 0.11 0.02 -0.13 -0.04 2.71 2.67 3hgkD1 ASP 164 HB3 0.18 0.16 0.16 -0.04 2.70 3.16 3hgkD1 VAL 165 H -0.12 0.13 -0.21 -0.55 8.24 7.50 3hgkD1 VAL 165 HA -0.45 0.12 0.68 -0.75 4.13 3.72 3hgkD1 VAL 165 HB -0.03 0.02 -0.01 -0.04 2.12 2.05 3hgkD1 VAL 165 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.76 3hgkD1 VAL 165 HG23 -0.18 -0.01 -0.06 -0.04 0.95 0.66 3hgkD1 LYS 166 H -0.26 0.28 0.15 -0.55 8.42 8.04 3hgkD1 LYS 166 HA -0.47 0.14 0.40 -0.75 4.32 3.64 3hgkD1 LYS 166 HB2 -1.15 -0.01 0.08 -0.04 1.87 0.76 3hgkD1 LYS 166 HB3 -0.91 0.20 -0.38 -0.04 1.79 0.65 3hgkD1 LYS 166 HG2 -0.22 0.07 -0.06 -0.04 1.46 1.21 3hgkD1 LYS 166 HG3 -0.14 -0.36 -0.21 -0.04 1.46 0.70 3hgkD1 LYS 166 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.51 3hgkD1 LYS 166 HD3 -0.17 0.05 -0.13 -0.04 1.68 1.39 3hgkD1 LYS 166 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.87 3hgkD1 LYS 166 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3hgkD1 SER 167 H 0.03 0.25 0.07 -0.55 8.46 8.27 3hgkD1 SER 167 HA 0.03 0.13 0.33 -0.75 4.49 4.23 3hgkD1 SER 167 HB2 0.09 -0.05 -0.03 -0.04 3.95 3.92 3hgkD1 SER 167 HB3 0.12 0.15 0.04 -0.04 3.93 4.21 3hgkD1 ILE 168 H -0.02 0.10 -0.41 -0.55 8.25 7.36 3hgkD1 ILE 168 HA 0.01 0.00 0.56 -0.75 4.18 4.00 3hgkD1 ILE 168 HB -0.02 0.05 -0.03 -0.04 1.89 1.84 3hgkD1 ILE 168 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.44 3hgkD1 ILE 168 HG13 0.04 -0.07 -0.02 -0.04 1.21 1.11 3hgkD1 ILE 168 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.89 3hgkD1 ILE 168 HD13 0.04 0.03 -0.02 -0.04 0.88 0.89 3hgkD1 ASN 169 H -0.09 0.52 0.03 -0.55 8.53 8.44 3hgkD1 ASN 169 HA -0.07 0.10 0.57 -0.75 4.76 4.61 3hgkD1 ASN 169 HB2 -0.19 -0.02 0.21 -0.04 2.88 2.84 3hgkD1 ASN 169 HB3 -0.14 -0.01 0.22 -0.04 2.79 2.82 3hgkD1 ASN 169 HD21 -0.08 -0.10 0.03 -0.04 7.03 6.83 3hgkD1 ASN 169 HD22 -0.21 0.15 0.16 -0.04 7.74 7.80 3hgkD1 ILE 170 H -0.03 0.11 -0.58 -0.55 8.25 7.20 3hgkD1 ILE 170 HA -0.04 0.38 0.75 -0.75 4.18 4.52 3hgkD1 ILE 170 HB 0.00 -0.05 0.08 -0.04 1.89 1.88 3hgkD1 ILE 170 HG12 -0.05 0.05 -0.22 -0.04 1.49 1.24 3hgkD1 ILE 170 HG13 -0.06 -0.07 -0.28 -0.04 1.21 0.76 3hgkD1 ILE 170 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.86 3hgkD1 ILE 170 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 3hgkD1 LEU 171 H -0.03 0.19 -0.27 -0.55 8.37 7.70 3hgkD1 LEU 171 HA -0.03 0.12 0.24 -0.75 4.35 3.92 3hgkD1 LEU 171 HB2 -0.04 0.04 -0.07 -0.04 1.64 1.53 3hgkD1 LEU 171 HB3 -0.07 -0.04 -0.07 -0.04 1.64 1.41 3hgkD1 LEU 171 HG -0.06 -0.03 -0.21 -0.04 1.64 1.29 3hgkD1 LEU 171 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3hgkD1 LEU 171 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 3hgkD1 LEU 172 H -0.09 0.43 0.12 -0.55 8.37 8.28 3hgkD1 LEU 172 HA -0.07 0.35 0.69 -0.75 4.35 4.57 3hgkD1 LEU 172 HB2 -0.27 -0.02 -0.15 -0.04 1.64 1.16 3hgkD1 LEU 172 HB3 -0.23 -0.12 -0.16 -0.04 1.64 1.10 3hgkD1 LEU 172 HG -0.04 0.08 -0.59 -0.04 1.64 1.05 3hgkD1 LEU 172 HD13 -0.10 0.03 -0.31 -0.04 0.93 0.50 3hgkD1 LEU 172 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 3hgkD1 ASP 173 H -0.09 0.20 0.11 -0.55 8.40 8.07 3hgkD1 ASP 173 HA -0.13 0.01 0.94 -0.75 4.63 4.69 3hgkD1 ASP 173 HB2 -0.03 -0.13 0.25 -0.04 2.71 2.76 3hgkD1 ASP 173 HB3 -0.03 0.14 0.03 -0.04 2.70 2.80 3hgkD1 GLU 174 H -0.04 0.20 0.20 -0.55 8.60 8.41 3hgkD1 GLU 174 HA -0.06 0.12 0.34 -0.75 4.29 3.94 3hgkD1 GLU 174 HB2 0.02 0.01 0.08 -0.04 2.09 2.15 3hgkD1 GLU 174 HB3 0.03 0.07 0.10 -0.04 1.99 2.15 3hgkD1 GLU 174 HG2 0.02 0.05 0.10 -0.04 2.34 2.48 3hgkD1 GLU 174 HG3 0.00 -0.12 0.20 -0.04 2.34 2.38 3hgkD1 ASN 175 H 0.01 -0.05 -0.40 -0.55 8.53 7.55 3hgkD1 ASN 175 HA 0.14 0.26 0.85 -0.75 4.76 5.25 3hgkD1 ASN 175 HB2 0.05 -0.06 -0.01 -0.04 2.88 2.82 3hgkD1 ASN 175 HB3 0.08 0.06 0.09 -0.04 2.79 2.97 3hgkD1 ASN 175 HD21 0.03 0.01 -0.03 -0.04 7.03 7.01 3hgkD1 ASN 175 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 3hgkD1 PHE 176 H -0.09 0.61 -0.17 -0.55 8.34 8.14 3hgkD1 PHE 176 HA -0.05 0.03 0.21 -0.75 4.62 4.06 3hgkD1 PHE 176 HB2 -0.04 0.17 -0.09 -0.04 3.15 3.15 3hgkD1 PHE 176 HB3 -0.08 -0.01 0.18 -0.04 3.06 3.11 3hgkD1 PHE 176 HD2 -0.14 -0.02 -0.21 -0.04 7.28 6.87 3hgkD1 PHE 176 HE2 -0.33 0.03 -0.08 -0.04 7.38 6.96 3hgkD1 PHE 176 HZ 0.07 0.04 -0.07 -0.04 7.32 7.32 3hgkD1 VAL 177 H 0.02 -0.16 -0.14 -0.55 8.24 7.41 3hgkD1 VAL 177 HA 0.08 0.23 0.67 -0.75 4.13 4.36 3hgkD1 VAL 177 HB 0.06 -0.15 0.08 -0.04 2.12 2.06 3hgkD1 VAL 177 HG13 0.18 0.06 -0.07 -0.04 0.97 1.10 3hgkD1 VAL 177 HG23 0.07 -0.03 -0.14 -0.04 0.95 0.81 3hgkD1 PRO 178 HA -0.02 0.20 0.30 -0.51 4.44 4.42 3hgkD1 PRO 178 HB2 -0.16 -0.04 -0.16 -0.04 2.28 1.88 3hgkD1 PRO 178 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 3hgkD1 PRO 178 HG2 -0.47 -0.03 0.02 -0.04 2.03 1.52 3hgkD1 PRO 178 HG3 -0.16 0.01 0.13 -0.04 2.03 1.98 3hgkD1 PRO 178 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 3hgkD1 PRO 178 HD3 0.01 0.29 0.17 -0.04 3.65 4.07 3hgkD1 LYS 179 H -0.01 0.49 -0.03 -0.55 8.42 8.31 3hgkD1 LYS 179 HA 0.07 0.02 0.34 -0.75 4.32 3.99 3hgkD1 LYS 179 HB2 0.02 -0.04 -0.20 -0.04 1.87 1.61 3hgkD1 LYS 179 HB3 0.07 -0.09 -0.40 -0.04 1.79 1.33 3hgkD1 LYS 179 HG2 0.06 0.22 -0.79 -0.04 1.46 0.90 3hgkD1 LYS 179 HG3 0.03 -0.17 -0.30 -0.04 1.46 0.97 3hgkD1 LYS 179 HD2 0.09 0.00 -0.48 -0.04 1.69 1.26 3hgkD1 LYS 179 HD3 0.12 0.17 -0.34 -0.04 1.68 1.59 3hgkD1 LYS 179 HE2 0.07 0.02 -0.09 -0.04 2.99 2.95 3hgkD1 LYS 179 HE3 0.05 -0.17 -0.11 -0.04 2.99 2.72 3hgkD1 ILE 180 H 0.05 0.36 -0.07 -0.55 8.25 8.03 3hgkD1 ILE 180 HA -0.05 0.18 0.64 -0.75 4.18 4.20 3hgkD1 ILE 180 HB 0.12 -0.02 0.07 -0.04 1.89 2.01 3hgkD1 ILE 180 HG12 -0.03 -0.05 -0.00 -0.04 1.49 1.37 3hgkD1 ILE 180 HG13 -0.01 0.03 0.00 -0.04 1.21 1.19 3hgkD1 ILE 180 HG23 -0.15 -0.00 -0.03 -0.04 0.93 0.71 3hgkD1 ILE 180 HD13 -0.11 0.00 -0.03 -0.04 0.88 0.70 3hgkD1 THR 181 H -0.14 0.26 0.30 -0.55 8.28 8.16 3hgkD1 THR 181 HA 0.00 0.11 0.63 -0.75 4.39 4.37 3hgkD1 THR 181 HB -0.03 0.09 -0.23 -0.04 4.32 4.10 3hgkD1 THR 181 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 3hgkD1 ASP 182 H -0.01 0.13 0.12 -0.55 8.40 8.09 3hgkD1 ASP 182 HA 0.07 -0.03 0.41 -0.75 4.63 4.33 3hgkD1 ASP 182 HB2 -0.02 -0.01 -0.00 -0.04 2.71 2.65 3hgkD1 ASP 182 HB3 -0.00 0.14 0.07 -0.04 2.70 2.86 3hgkD1 PHE 183 H 0.33 0.13 0.05 -0.55 8.34 8.30 3hgkD1 PHE 183 HA -0.42 0.25 0.67 -0.75 4.62 4.36 3hgkD1 PHE 183 HB2 -0.05 0.01 -0.03 -0.04 3.15 3.05 3hgkD1 PHE 183 HB3 -0.15 0.03 0.02 -0.04 3.06 2.91 3hgkD1 PHE 183 HD2 -0.10 -0.05 -0.10 -0.04 7.28 6.99 3hgkD1 PHE 183 HE2 0.05 0.04 -0.11 -0.04 7.38 7.31 3hgkD1 PHE 183 HZ 0.06 0.00 -0.16 -0.04 7.32 7.19 3hgkD1 GLY 184 H 0.13 -0.00 -0.15 -0.55 8.43 7.86 3hgkD1 GLY 184 HA2 0.09 0.17 0.32 -0.51 4.01 4.08 3hgkD1 GLY 184 HA3 0.11 -0.01 0.26 -0.51 4.01 3.86 3hgkD1 ILE 185 H 0.05 0.04 -0.74 -0.55 8.25 7.05 3hgkD1 ILE 185 HA 0.08 0.15 0.79 -0.75 4.18 4.45 3hgkD1 ILE 185 HB 0.11 0.10 -0.12 -0.04 1.89 1.94 3hgkD1 ILE 185 HG12 0.09 -0.16 -0.19 -0.04 1.49 1.20 3hgkD1 ILE 185 HG13 0.10 0.00 -0.08 -0.04 1.21 1.19 3hgkD1 ILE 185 HG23 0.11 -0.01 -0.09 -0.04 0.93 0.91 3hgkD1 ILE 185 HD13 0.11 -0.01 -0.11 -0.04 0.88 0.83 3hgkD1 SER 186 H 0.03 0.74 0.13 -0.55 8.46 8.81 3hgkD1 SER 186 HA 0.05 0.05 0.21 -0.75 4.49 4.04 3hgkD1 SER 186 HB2 0.04 -0.02 0.06 -0.04 3.95 3.98 3hgkD1 SER 186 HB3 -0.04 -0.12 0.20 -0.04 3.93 3.92 3hgkD1 LYS 187 H 0.03 0.46 0.29 -0.55 8.42 8.64 3hgkD1 LYS 187 HA 0.02 0.08 0.72 -0.75 4.32 4.39 3hgkD1 LYS 187 HB2 0.03 0.17 -0.19 -0.04 1.87 1.84 3hgkD1 LYS 187 HB3 0.01 -0.11 0.04 -0.04 1.79 1.68 3hgkD1 LYS 187 HG2 -0.00 0.12 -0.07 -0.04 1.46 1.47 3hgkD1 LYS 187 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 3hgkD1 LYS 187 HD2 0.03 0.09 -0.04 -0.04 1.69 1.73 3hgkD1 LYS 187 HD3 0.01 -0.07 -0.07 -0.04 1.68 1.51 3hgkD1 LYS 187 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 3hgkD1 LYS 187 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3hgkD1 LYS 188 H -0.00 0.12 0.13 -0.55 8.42 8.11 3hgkD1 LYS 188 HA -0.03 0.23 0.74 -0.75 4.32 4.50 3hgkD1 LYS 188 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 3hgkD1 LYS 188 HB3 -0.02 -0.02 -0.02 -0.04 1.79 1.69 3hgkD1 LYS 188 HG2 -0.07 -0.07 0.10 -0.04 1.46 1.38 3hgkD1 LYS 188 HG3 -0.10 0.05 -0.01 -0.04 1.46 1.37 3hgkD1 LYS 188 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 3hgkD1 LYS 188 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 3hgkD1 LYS 188 HE2 -0.14 0.04 0.02 -0.04 2.99 2.87 3hgkD1 LYS 188 HE3 -0.29 0.04 0.04 -0.04 2.99 2.73 3hgkD1 GLY 189 H -0.05 0.23 0.21 -0.55 8.43 8.27 3hgkD1 GLY 189 HA2 -0.04 0.15 0.88 -0.51 4.01 4.49 3hgkD1 GLY 189 HA3 -0.04 -0.06 0.32 -0.51 4.01 3.72 3hgkD1 THR 190 H -0.05 0.08 0.15 -0.55 8.28 7.91 3hgkD1 THR 190 HA -0.04 0.23 0.64 -0.75 4.39 4.47 3hgkD1 THR 190 HB -0.05 -0.11 0.17 -0.04 4.32 4.29 3hgkD1 THR 190 HG23 -0.03 0.03 -0.09 -0.04 1.22 1.09 3hgkD1 GLU 191 H -0.06 0.03 0.06 -0.55 8.60 8.09 3hgkD1 GLU 191 HA -0.04 0.15 0.19 -0.75 4.29 3.84 3hgkD1 GLU 191 HB2 -0.08 -0.03 0.02 -0.04 2.09 1.96 3hgkD1 GLU 191 HB3 -0.04 -0.14 -0.26 -0.04 1.99 1.50 3hgkD1 GLU 191 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.25 3hgkD1 GLU 191 HG3 -0.02 0.04 0.04 -0.04 2.34 2.36 3hgkD1 LEU 192 H -0.05 0.01 -1.15 -0.55 8.37 6.64 3hgkD1 LEU 192 HA -0.06 -0.01 0.19 -0.75 4.35 3.72 3hgkD1 LEU 192 HB2 -0.04 0.07 0.01 -0.04 1.64 1.63 3hgkD1 LEU 192 HB3 -0.06 0.05 0.13 -0.04 1.64 1.71 3hgkD1 LEU 192 HG -0.05 0.34 0.02 -0.04 1.64 1.91 3hgkD1 LEU 192 HD13 -0.05 -0.02 0.00 -0.04 0.93 0.83 3hgkD1 LEU 192 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 3hgkD1 GLY 193 H -0.03 0.01 -0.13 -0.55 8.43 7.73 3hgkD1 GLY 193 HA2 -0.02 0.14 0.39 -0.51 4.01 4.02 3hgkD1 GLY 193 HA3 -0.02 0.28 0.90 -0.51 4.01 4.65 3hgkD1 GLN 194 H -0.01 0.37 -0.26 -0.55 8.47 8.02 3hgkD1 GLN 194 HA 0.03 0.12 0.34 -0.75 4.36 4.10 3hgkD1 GLN 194 HB2 0.02 0.06 0.03 -0.04 2.15 2.22 3hgkD1 GLN 194 HB3 0.08 -0.01 0.14 -0.04 2.02 2.19 3hgkD1 GLN 194 HG2 0.02 -0.00 0.02 -0.04 2.40 2.40 3hgkD1 GLN 194 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 3hgkD1 GLN 194 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 3hgkD1 GLN 194 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 3hgkD1 THR 195 H -0.02 -0.02 -0.81 -0.55 8.28 6.89 3hgkD1 THR 195 HA -0.16 0.01 0.41 -0.75 4.39 3.90 3hgkD1 THR 195 HB -0.06 0.06 -0.04 -0.04 4.32 4.23 3hgkD1 THR 195 HG23 -0.08 -0.04 0.07 -0.04 1.22 1.13 3hgkD1 HIS 196 H -0.52 0.11 0.11 -0.55 8.41 7.56 3hgkD1 HIS 196 HA -0.03 0.24 0.79 -0.75 4.63 4.87 3hgkD1 HIS 196 HB2 -0.01 -0.00 0.19 -0.04 3.26 3.40 3hgkD1 HIS 196 HB3 -0.02 0.00 0.06 -0.04 3.20 3.20 3hgkD1 HIS 196 HD2 -0.00 -0.00 0.09 -0.04 6.97 7.01 3hgkD1 HIS 196 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 3hgkD1 LEU 197 H -0.04 0.09 -0.13 -0.55 8.37 7.73 3hgkD1 LEU 197 HA -0.04 0.13 0.36 -0.75 4.35 4.04 3hgkD1 LEU 197 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 3hgkD1 LEU 197 HB3 -0.06 -0.10 0.06 -0.04 1.64 1.51 3hgkD1 LEU 197 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 3hgkD1 LEU 197 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3hgkD1 LEU 197 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.66 3hgkD1 VAL 200 HA 0.02 -0.11 0.26 -0.75 4.13 3.54 3hgkD1 VAL 200 HB 0.04 -0.03 0.06 -0.04 2.12 2.15 3hgkD1 VAL 200 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 3hgkD1 VAL 200 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 3hgkD1 VAL 201 H -0.06 0.05 0.10 -0.55 8.24 7.77 3hgkD1 VAL 201 HA -0.16 0.02 0.30 -0.75 4.13 3.53 3hgkD1 VAL 201 HB -0.17 -0.04 0.04 -0.04 2.12 1.90 3hgkD1 VAL 201 HG13 -0.61 -0.01 -0.11 -0.04 0.97 0.20 3hgkD1 VAL 201 HG23 -0.27 0.03 0.09 -0.04 0.95 0.76 3hgkD1 LYS 202 H 0.09 0.20 0.20 -0.55 8.42 8.36 3hgkD1 LYS 202 HA 0.08 0.08 0.68 -0.75 4.32 4.40 3hgkD1 LYS 202 HB2 0.17 0.02 0.02 -0.04 1.87 2.03 3hgkD1 LYS 202 HB3 0.12 -0.09 0.02 -0.04 1.79 1.80 3hgkD1 LYS 202 HG2 0.08 -0.03 -0.00 -0.04 1.46 1.47 3hgkD1 LYS 202 HG3 0.10 0.33 -0.46 -0.04 1.46 1.38 3hgkD1 LYS 202 HD2 0.10 0.07 -0.01 -0.04 1.69 1.81 3hgkD1 LYS 202 HD3 0.09 -0.10 -0.00 -0.04 1.68 1.62 3hgkD1 LYS 202 HE2 0.06 -0.10 -0.02 -0.04 2.99 2.89 3hgkD1 LYS 202 HE3 0.07 0.17 -0.04 -0.04 2.99 3.15 3hgkD1 GLY 203 H 0.10 0.25 0.17 -0.55 8.43 8.39 3hgkD1 GLY 203 HA2 0.11 0.05 0.25 -0.51 4.01 3.92 3hgkD1 GLY 203 HA3 0.14 0.18 0.72 -0.51 4.01 4.54 3hgkD1 THR 204 H 0.11 0.21 0.16 -0.55 8.28 8.20 3hgkD1 THR 204 HA 0.09 0.16 0.79 -0.75 4.39 4.68 3hgkD1 THR 204 HB 0.15 0.01 0.12 -0.04 4.32 4.56 3hgkD1 THR 204 HG23 0.24 -0.04 -0.04 -0.04 1.22 1.34 3hgkD1 LEU 205 H 0.07 0.20 0.16 -0.55 8.37 8.25 3hgkD1 LEU 205 HA -0.02 0.10 0.13 -0.75 4.35 3.81 3hgkD1 LEU 205 HB2 0.02 0.01 0.16 -0.04 1.64 1.78 3hgkD1 LEU 205 HB3 -0.01 0.01 0.02 -0.04 1.64 1.63 3hgkD1 LEU 205 HG -0.08 0.02 -0.02 -0.04 1.64 1.52 3hgkD1 LEU 205 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 3hgkD1 LEU 205 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 3hgkD1 GLY 206 H 0.05 0.01 -0.20 -0.55 8.43 7.74 3hgkD1 GLY 206 HA2 -0.08 0.13 0.57 -0.51 4.01 4.13 3hgkD1 GLY 206 HA3 -0.19 -0.03 0.26 -0.51 4.01 3.55 3hgkD1 TYR 207 H 0.29 0.18 -0.03 -0.55 8.29 8.18 3hgkD1 TYR 207 HA 0.18 0.13 0.59 -0.75 4.56 4.70 3hgkD1 TYR 207 HB2 0.08 -0.01 0.05 -0.04 3.06 3.15 3hgkD1 TYR 207 HB3 0.14 0.00 0.13 -0.04 2.98 3.21 3hgkD1 TYR 207 HD2 0.07 0.05 0.04 -0.04 7.15 7.26 3hgkD1 TYR 207 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.79 3hgkD1 ILE 208 H 0.13 0.33 -0.12 -0.55 8.25 8.05 3hgkD1 ILE 208 HA 0.13 -0.03 0.34 -0.75 4.18 3.85 3hgkD1 ILE 208 HB -0.08 0.08 -0.19 -0.04 1.89 1.66 3hgkD1 ILE 208 HG12 0.08 0.08 -0.47 -0.04 1.49 1.14 3hgkD1 ILE 208 HG13 0.01 0.00 -0.33 -0.04 1.21 0.85 3hgkD1 ILE 208 HG23 0.00 -0.03 -0.35 -0.04 0.93 0.52 3hgkD1 ILE 208 HD13 0.09 -0.02 -0.28 -0.04 0.88 0.63 3hgkD1 ASP 209 H 0.15 0.08 0.19 -0.55 8.40 8.28 3hgkD1 ASP 209 HA -0.63 0.23 0.72 -0.75 4.63 4.20 3hgkD1 ASP 209 HB2 0.07 0.10 0.29 -0.04 2.71 3.13 3hgkD1 ASP 209 HB3 0.28 -0.05 0.25 -0.04 2.70 3.13 3hgkD1 PRO 210 HA -0.03 0.10 0.42 -0.51 4.44 4.42 3hgkD1 PRO 210 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 3hgkD1 PRO 210 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 3hgkD1 PRO 210 HG2 -0.03 0.02 0.16 -0.04 2.03 2.14 3hgkD1 PRO 210 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 3hgkD1 PRO 210 HD2 -1.02 0.04 0.30 -0.04 3.68 2.96 3hgkD1 PRO 210 HD3 -0.80 0.35 0.21 -0.04 3.65 3.37 3hgkD1 GLU 211 H 0.00 0.21 -0.06 -0.55 8.60 8.20 3hgkD1 GLU 211 HA 0.07 0.10 0.42 -0.75 4.29 4.12 3hgkD1 GLU 211 HB2 0.06 0.24 0.20 -0.04 2.09 2.55 3hgkD1 GLU 211 HB3 0.07 -0.09 0.13 -0.04 1.99 2.06 3hgkD1 GLU 211 HG2 0.08 0.06 -0.27 -0.04 2.34 2.17 3hgkD1 GLU 211 HG3 0.06 0.03 -0.01 -0.04 2.34 2.38 3hgkD1 TYR 212 H 0.18 0.00 -0.21 -0.55 8.29 7.71 3hgkD1 TYR 212 HA 0.03 0.25 0.36 -0.75 4.56 4.45 3hgkD1 TYR 212 HB2 0.03 -0.12 0.16 -0.04 3.06 3.09 3hgkD1 TYR 212 HB3 0.04 0.10 0.16 -0.04 2.98 3.24 3hgkD1 TYR 212 HD2 0.04 -0.06 -0.06 -0.04 7.15 7.03 3hgkD1 TYR 212 HE2 0.05 0.23 0.05 -0.04 6.85 7.14 3hgkD1 PHE 213 H 0.18 0.47 -0.34 -0.55 8.34 8.09 3hgkD1 PHE 213 HA -0.26 -0.02 0.26 -0.75 4.62 3.85 3hgkD1 PHE 213 HB2 -0.12 0.05 0.03 -0.04 3.15 3.08 3hgkD1 PHE 213 HB3 -0.06 0.14 0.16 -0.04 3.06 3.26 3hgkD1 PHE 213 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 3hgkD1 PHE 213 HE2 -0.04 -0.02 -0.07 -0.04 7.38 7.21 3hgkD1 PHE 213 HZ -0.03 -0.03 -0.04 -0.04 7.32 7.18 3hgkD1 ILE 214 H 0.14 0.50 -0.05 -0.55 8.25 8.29 3hgkD1 ILE 214 HA -0.07 0.06 0.33 -0.75 4.18 3.74 3hgkD1 ILE 214 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 3hgkD1 ILE 214 HG12 0.07 0.09 0.11 -0.04 1.49 1.72 3hgkD1 ILE 214 HG13 0.04 0.01 -0.28 -0.04 1.21 0.94 3hgkD1 ILE 214 HG23 0.19 0.07 0.04 -0.04 0.93 1.19 3hgkD1 ILE 214 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 3hgkD1 LYS 215 H 0.04 0.36 -0.28 -0.55 8.42 7.98 3hgkD1 LYS 215 HA 0.01 0.15 0.92 -0.75 4.32 4.65 3hgkD1 LYS 215 HB2 0.07 0.08 0.09 -0.04 1.87 2.08 3hgkD1 LYS 215 HB3 0.04 -0.10 0.03 -0.04 1.79 1.72 3hgkD1 LYS 215 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 3hgkD1 LYS 215 HG3 0.05 0.02 -0.09 -0.04 1.46 1.40 3hgkD1 LYS 215 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 3hgkD1 LYS 215 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.62 3hgkD1 LYS 215 HE2 0.04 0.02 -0.02 -0.04 2.99 3.00 3hgkD1 LYS 215 HE3 0.04 -0.09 -0.01 -0.04 2.99 2.88 3hgkD1 GLY 216 H 0.09 0.65 0.14 -0.55 8.43 8.75 3hgkD1 GLY 216 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 3hgkD1 GLY 216 HA3 0.04 0.15 0.83 -0.51 4.01 4.52 3hgkD1 ARG 217 H 0.09 0.04 -0.29 -0.55 8.46 7.74 3hgkD1 ARG 217 HA 0.06 0.10 0.36 -0.75 4.34 4.11 3hgkD1 ARG 217 HB2 0.05 0.06 -0.07 -0.04 1.90 1.90 3hgkD1 ARG 217 HB3 0.05 0.02 0.02 -0.04 1.80 1.85 3hgkD1 ARG 217 HG2 0.06 -0.01 -0.03 -0.04 1.67 1.66 3hgkD1 ARG 217 HG3 0.06 -0.08 -0.13 -0.04 1.67 1.48 3hgkD1 ARG 217 HD2 0.03 0.05 -0.05 -0.04 3.22 3.22 3hgkD1 ARG 217 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 3hgkD1 LEU 218 H -0.01 0.80 0.15 -0.55 8.37 8.76 3hgkD1 LEU 218 HA -0.28 0.02 0.97 -0.75 4.35 4.30 3hgkD1 LEU 218 HB2 -0.46 0.08 0.00 -0.04 1.64 1.22 3hgkD1 LEU 218 HB3 -0.12 0.09 0.12 -0.04 1.64 1.68 3hgkD1 LEU 218 HG -0.16 -0.02 -0.25 -0.04 1.64 1.17 3hgkD1 LEU 218 HD13 -0.60 -0.06 0.08 -0.04 0.93 0.30 3hgkD1 LEU 218 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.65 3hgkD1 THR 219 H -0.12 0.06 0.17 -0.55 8.28 7.85 3hgkD1 THR 219 HA -0.03 0.35 0.71 -0.75 4.39 4.66 3hgkD1 THR 219 HB -0.01 0.12 0.24 -0.04 4.32 4.63 3hgkD1 THR 219 HG23 0.01 0.05 -0.21 -0.04 1.22 1.03 3hgkD1 GLU 220 H -0.08 0.32 0.20 -0.55 8.60 8.49 3hgkD1 GLU 220 HA -0.07 0.15 0.70 -0.75 4.29 4.32 3hgkD1 GLU 220 HB2 -1.24 -0.03 0.12 -0.04 2.09 0.91 3hgkD1 GLU 220 HB3 -0.17 0.13 0.10 -0.04 1.99 2.02 3hgkD1 GLU 220 HG2 -0.12 0.04 0.20 -0.04 2.34 2.43 3hgkD1 GLU 220 HG3 -0.25 -0.07 0.04 -0.04 2.34 2.02 3hgkD1 LYS 221 H -0.08 0.14 -0.06 -0.55 8.42 7.87 3hgkD1 LYS 221 HA -0.03 0.09 0.41 -0.75 4.32 4.03 3hgkD1 LYS 221 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 3hgkD1 LYS 221 HB3 0.04 0.10 0.06 -0.04 1.79 1.95 3hgkD1 LYS 221 HG2 -0.04 -0.09 0.04 -0.04 1.46 1.32 3hgkD1 LYS 221 HG3 -0.00 0.13 -0.04 -0.04 1.46 1.51 3hgkD1 LYS 221 HD2 0.02 0.09 -0.18 -0.04 1.69 1.58 3hgkD1 LYS 221 HD3 -0.02 -0.10 -0.09 -0.04 1.68 1.43 3hgkD1 LYS 221 HE2 -0.00 -0.09 -0.51 -0.04 2.99 2.35 3hgkD1 LYS 221 HE3 -0.03 -0.10 -0.08 -0.04 2.99 2.74 3hgkD1 SER 222 H -0.01 0.18 -0.49 -0.55 8.46 7.59 3hgkD1 SER 222 HA 0.11 0.08 0.51 -0.75 4.49 4.43 3hgkD1 SER 222 HB2 -0.07 0.17 0.09 -0.04 3.95 4.10 3hgkD1 SER 222 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 3hgkD1 ASP 223 H 0.08 0.46 -0.28 -0.55 8.40 8.11 3hgkD1 ASP 223 HA 0.14 0.03 0.64 -0.75 4.63 4.69 3hgkD1 ASP 223 HB2 0.32 0.36 0.25 -0.04 2.71 3.61 3hgkD1 ASP 223 HB3 0.21 0.00 -0.03 -0.04 2.70 2.84 3hgkD1 VAL 224 H 0.11 0.16 -0.05 -0.55 8.24 7.90 3hgkD1 VAL 224 HA 0.17 -0.03 0.39 -0.75 4.13 3.90 3hgkD1 VAL 224 HB 0.07 0.07 0.32 -0.04 2.12 2.54 3hgkD1 VAL 224 HG13 0.08 0.07 0.01 -0.04 0.97 1.08 3hgkD1 VAL 224 HG23 0.06 0.06 0.10 -0.04 0.95 1.12 3hgkD1 TYR 225 H 0.24 0.48 -0.04 -0.55 8.29 8.42 3hgkD1 TYR 225 HA 0.08 0.24 0.34 -0.75 4.56 4.47 3hgkD1 TYR 225 HB2 0.08 0.01 0.17 -0.04 3.06 3.28 3hgkD1 TYR 225 HB3 0.11 -0.03 0.17 -0.04 2.98 3.19 3hgkD1 TYR 225 HD2 0.10 0.06 -0.19 -0.04 7.15 7.08 3hgkD1 TYR 225 HE2 0.07 0.06 -0.02 -0.04 6.85 6.92 3hgkD1 SER 226 H 0.37 0.32 -0.10 -0.55 8.46 8.50 3hgkD1 SER 226 HA 0.42 0.04 0.36 -0.75 4.49 4.56 3hgkD1 SER 226 HB2 0.17 0.03 0.16 -0.04 3.95 4.27 3hgkD1 SER 226 HB3 0.10 -0.01 0.02 -0.04 3.93 4.00 3hgkD1 PHE 227 H 0.27 0.45 -0.78 -0.55 8.34 7.73 3hgkD1 PHE 227 HA 0.01 -0.08 0.43 -0.75 4.62 4.23 3hgkD1 PHE 227 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 3hgkD1 PHE 227 HB3 -0.01 0.13 0.18 -0.04 3.06 3.31 3hgkD1 PHE 227 HD2 -0.04 -0.04 -0.06 -0.04 7.28 7.10 3hgkD1 PHE 227 HE2 -0.06 0.00 -0.11 -0.04 7.38 7.18 3hgkD1 PHE 227 HZ -0.06 0.38 -0.03 -0.04 7.32 7.57 3hgkD1 GLY 228 H 0.04 0.69 0.22 -0.55 8.43 8.84 3hgkD1 GLY 228 HA2 -0.33 -0.11 0.38 -0.51 4.01 3.43 3hgkD1 GLY 228 HA3 -0.22 0.13 0.32 -0.51 4.01 3.73 3hgkD1 VAL 229 H -0.00 0.49 -0.50 -0.55 8.24 7.68 3hgkD1 VAL 229 HA 0.10 -0.02 0.43 -0.75 4.13 3.89 3hgkD1 VAL 229 HB 0.31 0.21 0.07 -0.04 2.12 2.68 3hgkD1 VAL 229 HG13 -0.05 -0.05 -0.17 -0.04 0.97 0.66 3hgkD1 VAL 229 HG23 0.10 0.03 -0.06 -0.04 0.95 0.98 3hgkD1 VAL 230 H 0.12 0.55 -0.00 -0.55 8.24 8.35 3hgkD1 VAL 230 HA 0.16 -0.12 0.34 -0.75 4.13 3.75 3hgkD1 VAL 230 HB -0.19 0.12 0.10 -0.04 2.12 2.12 3hgkD1 VAL 230 HG13 0.04 -0.04 -0.15 -0.04 0.97 0.78 3hgkD1 VAL 230 HG23 0.12 0.10 0.01 -0.04 0.95 1.14 3hgkD1 LEU 231 H -0.36 0.84 -0.14 -0.55 8.37 8.17 3hgkD1 LEU 231 HA -0.20 -0.00 0.24 -0.75 4.35 3.64 3hgkD1 LEU 231 HB2 -0.52 0.29 0.18 -0.04 1.64 1.54 3hgkD1 LEU 231 HB3 -0.66 -0.05 0.01 -0.04 1.64 0.89 3hgkD1 LEU 231 HG -0.93 0.11 -0.21 -0.04 1.64 0.56 3hgkD1 LEU 231 HD13 -0.48 -0.02 -0.04 -0.04 0.93 0.35 3hgkD1 LEU 231 HD23 -0.64 -0.01 -0.03 -0.04 0.89 0.17 3hgkD1 PHE 232 H -0.13 0.53 -0.09 -0.55 8.34 8.10 3hgkD1 PHE 232 HA 0.19 -0.00 0.47 -0.75 4.62 4.52 3hgkD1 PHE 232 HB2 0.02 0.15 0.15 -0.04 3.15 3.42 3hgkD1 PHE 232 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 3hgkD1 PHE 232 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.24 3hgkD1 PHE 232 HE2 -0.07 0.04 -0.15 -0.04 7.38 7.16 3hgkD1 PHE 232 HZ -0.11 0.04 -0.22 -0.04 7.32 6.99 3hgkD1 GLU 233 H 0.20 0.68 -0.08 -0.55 8.60 8.85 3hgkD1 GLU 233 HA 0.13 -0.15 0.23 -0.75 4.29 3.75 3hgkD1 GLU 233 HB2 0.13 0.05 0.08 -0.04 2.09 2.31 3hgkD1 GLU 233 HB3 0.14 0.13 0.06 -0.04 1.99 2.28 3hgkD1 GLU 233 HG2 0.12 -0.01 -0.04 -0.04 2.34 2.38 3hgkD1 GLU 233 HG3 0.10 0.04 -0.05 -0.04 2.34 2.38 3hgkD1 VAL 234 H 0.19 0.18 -1.35 -0.55 8.24 6.71 3hgkD1 VAL 234 HA 0.12 0.08 0.76 -0.75 4.13 4.34 3hgkD1 VAL 234 HB 0.23 0.25 0.12 -0.04 2.12 2.67 3hgkD1 VAL 234 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 3hgkD1 VAL 234 HG23 0.06 0.09 -0.22 -0.04 0.95 0.83 3hgkD1 LEU 235 H 0.26 0.27 0.30 -0.55 8.37 8.65 3hgkD1 LEU 235 HA -0.02 0.02 0.45 -0.75 4.35 4.04 3hgkD1 LEU 235 HB2 0.07 -0.01 0.10 -0.04 1.64 1.75 3hgkD1 LEU 235 HB3 0.34 -0.05 0.28 -0.04 1.64 2.17 3hgkD1 LEU 235 HG -0.01 -0.00 -0.25 -0.04 1.64 1.33 3hgkD1 LEU 235 HD13 -0.50 -0.00 -0.00 -0.04 0.93 0.39 3hgkD1 LEU 235 HD23 0.31 -0.01 -0.05 -0.04 0.89 1.09 3hgkD1 CYS 236 H 0.14 0.69 0.09 -0.55 8.50 8.87 3hgkD1 CYS 236 HA 0.01 0.06 0.28 -0.75 4.58 4.18 3hgkD1 CYS 236 HB2 0.08 -0.30 -0.02 -0.04 2.97 2.69 3hgkD1 CYS 236 HB3 0.05 0.21 -0.02 -0.04 2.97 3.17 3hgkD1 ALA 237 H 0.09 0.12 -0.37 -0.55 8.40 7.70 3hgkD1 ALA 237 HA 0.10 0.12 0.21 -0.75 4.34 4.01 3hgkD1 ALA 237 HB3 0.07 0.16 0.25 -0.04 1.41 1.84 3hgkD1 ARG 238 H 0.06 0.01 -0.36 -0.55 8.46 7.63 3hgkD1 ARG 238 HA -0.03 0.19 0.48 -0.75 4.34 4.22 3hgkD1 ARG 238 HB2 0.05 0.18 0.01 -0.04 1.90 2.10 3hgkD1 ARG 238 HB3 0.06 -0.09 0.15 -0.04 1.80 1.88 3hgkD1 ARG 238 HG2 -0.04 0.07 0.00 -0.04 1.67 1.66 3hgkD1 ARG 238 HG3 0.02 0.10 0.01 -0.04 1.67 1.76 3hgkD1 ARG 238 HD2 0.04 0.00 0.13 -0.04 3.22 3.34 3hgkD1 ARG 238 HD3 -0.01 -0.46 0.13 -0.04 3.22 2.84 3hgkD1 SER 239 H 0.07 0.94 -0.45 -0.55 8.46 8.48 3hgkD1 SER 239 HA 0.11 0.02 0.27 -0.75 4.49 4.14 3hgkD1 SER 239 HB2 0.18 0.04 -0.04 -0.04 3.95 4.09 3hgkD1 SER 239 HB3 0.27 0.14 0.07 -0.04 3.93 4.36 3hgkD1 ALA 240 H 0.02 1.12 -0.51 -0.55 8.40 8.49 3hgkD1 ALA 240 HA 0.02 0.19 0.78 -0.75 4.34 4.58 3hgkD1 ALA 240 HB3 -0.06 0.01 -0.20 -0.04 1.41 1.13 3hgkD1 ILE 241 H 0.00 0.50 0.24 -0.55 8.25 8.45 3hgkD1 ILE 241 HA -0.03 -0.03 0.47 -0.75 4.18 3.84 3hgkD1 ILE 241 HB -0.18 0.02 -0.01 -0.04 1.89 1.69 3hgkD1 ILE 241 HG12 -0.22 0.09 -0.57 -0.04 1.49 0.74 3hgkD1 ILE 241 HG13 -0.22 -0.05 -0.10 -0.04 1.21 0.81 3hgkD1 ILE 241 HG23 -0.21 0.01 -0.33 -0.04 0.93 0.36 3hgkD1 ILE 241 HD13 -1.09 0.02 -0.37 -0.04 0.88 -0.60 3hgkD1 VAL 242 H -0.08 0.89 0.68 -0.55 8.24 9.18 3hgkD1 VAL 242 HA -0.07 0.20 0.77 -0.75 4.13 4.28 3hgkD1 VAL 242 HB -0.09 -0.06 0.06 -0.04 2.12 1.99 3hgkD1 VAL 242 HG13 -0.05 -0.01 0.11 -0.04 0.97 0.98 3hgkD1 VAL 242 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.76 3hgkD1 GLN 243 H -0.08 0.57 0.07 -0.55 8.47 8.48 3hgkD1 GLN 243 HA -0.06 0.16 0.97 -0.75 4.36 4.69 3hgkD1 GLN 243 HB2 -0.08 -0.03 -0.08 -0.04 2.15 1.91 3hgkD1 GLN 243 HB3 -0.12 0.05 0.10 -0.04 2.02 2.02 3hgkD1 GLN 243 HG2 -0.10 0.03 -0.05 -0.04 2.40 2.23 3hgkD1 GLN 243 HG3 -0.10 -0.15 -0.17 -0.04 2.39 1.93 3hgkD1 GLN 243 HE21 -0.04 0.03 -0.00 -0.04 6.97 6.92 3hgkD1 GLN 243 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 3hgkD1 SER 244 H -0.05 0.20 0.06 -0.55 8.46 8.12 3hgkD1 SER 244 HA -0.06 0.18 0.60 -0.75 4.49 4.45 3hgkD1 SER 244 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 3hgkD1 SER 244 HB3 -0.04 0.03 0.24 -0.04 3.93 4.12 3hgkD1 LEU 245 H -0.09 0.20 -0.36 -0.55 8.37 7.57 3hgkD1 LEU 245 HA -0.06 0.15 0.70 -0.75 4.35 4.39 3hgkD1 LEU 245 HB2 -0.07 -0.07 -0.09 -0.04 1.64 1.38 3hgkD1 LEU 245 HB3 -0.06 -0.02 -0.06 -0.04 1.64 1.46 3hgkD1 LEU 245 HG -0.04 0.04 -0.32 -0.04 1.64 1.28 3hgkD1 LEU 245 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.80 3hgkD1 LEU 245 HD23 -0.04 0.01 0.13 -0.04 0.89 0.95 3hgkD1 PRO 246 HA -0.12 0.10 0.57 -0.51 4.44 4.48 3hgkD1 PRO 246 HB2 -0.27 0.02 -0.09 -0.04 2.28 1.90 3hgkD1 PRO 246 HB3 -0.22 -0.01 0.10 -0.04 2.02 1.85 3hgkD1 PRO 246 HG2 -0.19 0.06 -0.00 -0.04 2.03 1.86 3hgkD1 PRO 246 HG3 -0.13 0.06 0.01 -0.04 2.03 1.93 3hgkD1 PRO 246 HD2 -0.13 0.08 0.05 -0.04 3.68 3.64 3hgkD1 PRO 246 HD3 -0.10 0.11 0.03 -0.04 3.65 3.65 3hgkD1 ARG 247 H -0.21 0.06 0.04 -0.55 8.46 7.79 3hgkD1 ARG 247 HA -0.11 0.26 0.38 -0.75 4.34 4.11 3hgkD1 ARG 247 HB2 -0.18 0.03 0.15 -0.04 1.90 1.86 3hgkD1 ARG 247 HB3 -0.12 -0.57 0.26 -0.04 1.80 1.33 3hgkD1 ARG 247 HG2 -0.08 0.06 -0.02 -0.04 1.67 1.59 3hgkD1 ARG 247 HG3 -0.08 0.03 0.03 -0.04 1.67 1.62 3hgkD1 ARG 247 HD2 -0.05 -0.05 0.03 -0.04 3.22 3.11 3hgkD1 ARG 247 HD3 -0.06 0.06 -0.01 -0.04 3.22 3.17 3hgkD1 GLU 248 H -0.11 0.20 0.08 -0.55 8.60 8.21 3hgkD1 GLU 248 HA -0.08 0.16 0.63 -0.75 4.29 4.24 3hgkD1 GLU 248 HB2 -0.05 0.00 0.12 -0.04 2.09 2.13 3hgkD1 GLU 248 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 3hgkD1 GLU 248 HG2 -0.02 -0.00 0.13 -0.04 2.34 2.40 3hgkD1 GLU 248 HG3 -0.03 0.04 0.07 -0.04 2.34 2.38 3hgkD1 MET 249 H -0.31 0.03 -0.94 -0.55 8.47 6.70 3hgkD1 MET 249 HA -0.27 0.18 0.61 -0.75 4.52 4.28 3hgkD1 MET 249 HB2 -2.57 0.03 0.07 -0.04 2.15 -0.36 3hgkD1 MET 249 HB3 -1.25 0.03 -0.04 -0.04 2.03 0.72 3hgkD1 MET 249 HG2 -0.51 -0.19 -0.08 -0.04 2.63 1.82 3hgkD1 MET 249 HG3 -0.61 0.11 -0.31 -0.04 2.56 1.71 3hgkD1 MET 249 HE3 -0.77 0.02 -0.04 -0.04 2.10 1.27 3hgkD1 VAL 250 H -0.16 0.09 -0.54 -0.55 8.24 7.08 3hgkD1 VAL 250 HA -0.19 0.13 0.30 -0.75 4.13 3.62 3hgkD1 VAL 250 HB -0.11 0.24 0.08 -0.04 2.12 2.29 3hgkD1 VAL 250 HG13 -0.07 -0.05 0.01 -0.04 0.97 0.81 3hgkD1 VAL 250 HG23 -0.07 0.04 -0.24 -0.04 0.95 0.63 3hgkD1 ASN 251 H -0.04 0.11 -0.15 -0.55 8.53 7.91 3hgkD1 ASN 251 HA -0.03 0.33 0.99 -0.75 4.76 5.29 3hgkD1 ASN 251 HB2 -0.01 0.05 0.10 -0.04 2.88 2.97 3hgkD1 ASN 251 HB3 0.04 -0.13 0.22 -0.04 2.79 2.87 3hgkD1 ASN 251 HD21 -0.02 0.20 0.06 -0.04 7.03 7.24 3hgkD1 ASN 251 HD22 -0.03 -0.03 0.02 -0.04 7.74 7.67 3hgkD1 LEU 252 H -0.00 0.88 0.34 -0.55 8.37 9.04 3hgkD1 LEU 252 HA 0.20 0.01 0.31 -0.75 4.35 4.11 3hgkD1 LEU 252 HB2 0.05 0.02 0.21 -0.04 1.64 1.87 3hgkD1 LEU 252 HB3 0.03 0.02 0.26 -0.04 1.64 1.91 3hgkD1 LEU 252 HG 0.05 -0.08 0.07 -0.04 1.64 1.64 3hgkD1 LEU 252 HD13 0.09 0.00 -0.01 -0.04 0.93 0.98 3hgkD1 LEU 252 HD23 0.17 0.01 -0.23 -0.04 0.89 0.79 3hgkD1 ALA 253 H 0.06 0.16 -0.40 -0.55 8.40 7.67 3hgkD1 ALA 253 HA 0.11 0.07 0.43 -0.75 4.34 4.20 3hgkD1 ALA 253 HB3 0.09 0.03 0.02 -0.04 1.41 1.51 3hgkD1 GLU 254 H 0.09 0.66 -0.01 -0.55 8.60 8.79 3hgkD1 GLU 254 HA 0.08 0.11 0.64 -0.75 4.29 4.37 3hgkD1 GLU 254 HB2 0.07 -0.04 0.16 -0.04 2.09 2.24 3hgkD1 GLU 254 HB3 0.11 -0.01 0.04 -0.04 1.99 2.09 3hgkD1 GLU 254 HG2 0.08 -0.01 0.01 -0.04 2.34 2.38 3hgkD1 GLU 254 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 3hgkD1 TRP 255 H 0.23 0.55 -0.13 -0.55 7.97 8.07 3hgkD1 TRP 255 HA -0.07 0.02 0.25 -0.75 4.62 4.07 3hgkD1 TRP 255 HB2 -0.07 0.04 -0.24 -0.04 3.23 2.91 3hgkD1 TRP 255 HB3 -0.12 0.00 0.12 -0.04 3.23 3.19 3hgkD1 TRP 255 HD1 -0.11 -0.02 -0.02 -0.04 7.22 7.03 3hgkD1 TRP 255 HE1 -0.08 0.05 -0.05 -0.04 10.20 10.09 3hgkD1 TRP 255 HE3 -0.05 0.01 -0.01 -0.04 7.59 7.49 3hgkD1 TRP 255 HZ2 -0.05 0.03 -0.06 -0.04 7.44 7.31 3hgkD1 TRP 255 HZ3 -0.04 0.01 -0.06 -0.04 7.13 7.00 3hgkD1 TRP 255 HH2 -0.04 0.01 -0.05 -0.04 7.19 7.07 3hgkD1 ALA 256 H -0.16 0.71 0.10 -0.55 8.40 8.51 3hgkD1 ALA 256 HA -0.69 -0.03 0.30 -0.75 4.34 3.17 3hgkD1 ALA 256 HB3 -1.28 0.02 0.06 -0.04 1.41 0.16 3hgkD1 VAL 257 H -0.13 0.24 -0.64 -0.55 8.24 7.16 3hgkD1 VAL 257 HA 0.04 0.01 0.41 -0.75 4.13 3.84 3hgkD1 VAL 257 HB 0.03 0.17 0.12 -0.04 2.12 2.40 3hgkD1 VAL 257 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 3hgkD1 VAL 257 HG23 0.10 -0.01 0.05 -0.04 0.95 1.05 3hgkD1 GLU 258 H -0.04 0.64 -0.03 -0.55 8.60 8.63 3hgkD1 GLU 258 HA -0.03 -0.02 0.18 -0.75 4.29 3.67 3hgkD1 GLU 258 HB2 0.03 0.12 0.15 -0.04 2.09 2.35 3hgkD1 GLU 258 HB3 -0.03 0.03 0.01 -0.04 1.99 1.97 3hgkD1 GLU 258 HG2 -0.02 -0.09 0.13 -0.04 2.34 2.32 3hgkD1 GLU 258 HG3 0.02 -0.01 0.06 -0.04 2.34 2.36 3hgkD1 SER 259 H -0.29 0.32 -0.61 -0.55 8.46 7.32 3hgkD1 SER 259 HA -0.23 0.09 0.42 -0.75 4.49 4.01 3hgkD1 SER 259 HB2 -0.35 0.10 0.18 -0.04 3.95 3.84 3hgkD1 SER 259 HB3 -0.33 -0.23 0.03 -0.04 3.93 3.36 3hgkD1 HIS 260 H -0.07 0.71 0.16 -0.55 8.41 8.67 3hgkD1 HIS 260 HA -0.06 -0.03 0.50 -0.75 4.63 4.29 3hgkD1 HIS 260 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.18 3hgkD1 HIS 260 HB3 0.05 0.08 -0.00 -0.04 3.20 3.29 3hgkD1 HIS 260 HD2 0.01 0.05 -0.07 -0.04 6.97 6.91 3hgkD1 HIS 260 HE1 0.03 0.06 0.02 -0.04 7.75 7.81 3hgkD1 ASN 261 H 0.02 1.06 0.05 -0.55 8.53 9.12 3hgkD1 ASN 261 HA 0.08 0.07 0.67 -0.75 4.76 4.82 3hgkD1 ASN 261 HB2 0.06 -0.07 0.05 -0.04 2.88 2.87 3hgkD1 ASN 261 HB3 0.01 0.02 -0.17 -0.04 2.79 2.61 3hgkD1 ASN 261 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.96 3hgkD1 ASN 261 HD22 0.05 0.03 -0.01 -0.04 7.74 7.77 3hgkD1 ASN 262 H -0.05 0.17 -0.58 -0.55 8.53 7.52 3hgkD1 ASN 262 HA -0.06 0.13 0.55 -0.75 4.76 4.63 3hgkD1 ASN 262 HB2 -0.02 -0.04 -0.07 -0.04 2.88 2.70 3hgkD1 ASN 262 HB3 -0.03 -0.03 0.12 -0.04 2.79 2.81 3hgkD1 ASN 262 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 3hgkD1 ASN 262 HD22 -0.03 -0.04 0.07 -0.04 7.74 7.70 3hgkD1 GLY 263 H -0.05 0.18 0.18 -0.55 8.43 8.20 3hgkD1 GLY 263 HA2 -0.05 -0.02 0.19 -0.51 4.01 3.62 3hgkD1 GLY 263 HA3 -0.05 -0.00 0.47 -0.51 4.01 3.92 3hgkD1 GLN 264 H -0.10 0.94 0.50 -0.55 8.47 9.26 3hgkD1 GLN 264 HA -0.08 -0.02 0.26 -0.75 4.36 3.77 3hgkD1 GLN 264 HB2 -0.12 0.27 0.00 -0.04 2.15 2.26 3hgkD1 GLN 264 HB3 -0.14 -0.23 -0.09 -0.04 2.02 1.51 3hgkD1 GLN 264 HG2 -0.07 0.03 0.14 -0.04 2.40 2.46 3hgkD1 GLN 264 HG3 -0.08 -0.03 0.09 -0.04 2.39 2.33 3hgkD1 GLN 264 HE21 -0.06 -0.05 -0.01 -0.04 6.97 6.82 3hgkD1 GLN 264 HE22 -0.05 0.03 0.01 -0.04 7.69 7.65 3hgkD1 LEU 265 H -0.14 0.73 -0.00 -0.55 8.37 8.40 3hgkD1 LEU 265 HA -0.21 -0.01 0.20 -0.75 4.35 3.57 3hgkD1 LEU 265 HB2 -0.20 0.02 -0.09 -0.04 1.64 1.33 3hgkD1 LEU 265 HB3 -0.12 0.12 0.35 -0.04 1.64 1.95 3hgkD1 LEU 265 HG -0.15 -0.03 0.04 -0.04 1.64 1.47 3hgkD1 LEU 265 HD13 -0.61 0.02 0.06 -0.04 0.93 0.36 3hgkD1 LEU 265 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 3hgkD1 GLU 266 H -0.14 -0.01 -0.25 -0.55 8.60 7.65 3hgkD1 GLU 266 HA -0.10 0.10 0.16 -0.75 4.29 3.70 3hgkD1 GLU 266 HB2 -0.27 0.01 0.07 -0.04 2.09 1.86 3hgkD1 GLU 266 HB3 -0.18 -0.22 -0.01 -0.04 1.99 1.55 3hgkD1 GLU 266 HG2 -0.14 0.09 -0.05 -0.04 2.34 2.20 3hgkD1 GLU 266 HG3 -0.26 0.02 -0.03 -0.04 2.34 2.02 3hgkD1 GLN 267 H -0.08 0.23 0.19 -0.55 8.47 8.27 3hgkD1 GLN 267 HA -0.09 0.17 0.73 -0.75 4.36 4.42 3hgkD1 GLN 267 HB2 -0.07 -0.00 0.05 -0.04 2.15 2.08 3hgkD1 GLN 267 HB3 -0.09 0.02 0.16 -0.04 2.02 2.07 3hgkD1 GLN 267 HG2 -0.06 0.10 -0.08 -0.04 2.40 2.32 3hgkD1 GLN 267 HG3 -0.06 0.04 0.08 -0.04 2.39 2.41 3hgkD1 GLN 267 HE21 -0.05 -0.02 0.02 -0.04 6.97 6.87 3hgkD1 GLN 267 HE22 -0.06 -0.02 0.02 -0.04 7.69 7.59 3hgkD1 ILE 268 H -0.09 -0.06 -0.12 -0.55 8.25 7.43 3hgkD1 ILE 268 HA -0.05 0.21 0.52 -0.75 4.18 4.11 3hgkD1 ILE 268 HB -0.05 -0.01 -0.01 -0.04 1.89 1.77 3hgkD1 ILE 268 HG12 -0.04 0.07 -0.04 -0.04 1.49 1.44 3hgkD1 ILE 268 HG13 -0.07 -0.24 0.09 -0.04 1.21 0.95 3hgkD1 ILE 268 HG23 -0.00 0.02 0.03 -0.04 0.93 0.94 3hgkD1 ILE 268 HD13 -0.04 0.02 0.00 -0.04 0.88 0.82 3hgkD1 VAL 269 H -0.11 0.02 -0.36 -0.55 8.24 7.25 3hgkD1 VAL 269 HA 0.02 0.10 0.32 -0.75 4.13 3.82 3hgkD1 VAL 269 HB -0.12 -0.02 -0.03 -0.04 2.12 1.91 3hgkD1 VAL 269 HG13 -0.41 -0.03 -0.06 -0.04 0.97 0.42 3hgkD1 VAL 269 HG23 -0.16 -0.01 -0.12 -0.04 0.95 0.62 3hgkD1 ASP 270 H -0.07 0.04 -0.42 -0.55 8.40 7.40 3hgkD1 ASP 270 HA -0.03 0.09 0.59 -0.75 4.63 4.52 3hgkD1 ASP 270 HB2 -0.12 0.03 0.15 -0.04 2.71 2.73 3hgkD1 ASP 270 HB3 -0.12 0.07 -0.08 -0.04 2.70 2.53 3hgkD1 PRO 271 HA -0.01 0.16 0.60 -0.51 4.44 4.68 3hgkD1 PRO 271 HB2 0.02 -0.22 0.18 -0.04 2.28 2.21 3hgkD1 PRO 271 HB3 0.02 0.15 0.15 -0.04 2.02 2.31 3hgkD1 PRO 271 HG2 -0.01 -0.12 -0.13 -0.04 2.03 1.73 3hgkD1 PRO 271 HG3 0.03 0.11 -0.05 -0.04 2.03 2.07 3hgkD1 PRO 271 HD2 -0.08 -0.04 0.17 -0.04 3.68 3.69 3hgkD1 PRO 271 HD3 -0.02 0.30 0.21 -0.04 3.65 4.10 3hgkD1 ASN 272 H 0.00 0.20 0.09 -0.55 8.53 8.27 3hgkD1 ASN 272 HA -0.02 0.09 0.71 -0.75 4.76 4.79 3hgkD1 ASN 272 HB2 0.00 0.03 0.16 -0.04 2.88 3.03 3hgkD1 ASN 272 HB3 0.00 0.01 0.23 -0.04 2.79 2.99 3hgkD1 ASN 272 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 3hgkD1 ASN 272 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 3hgkD1 LEU 273 H -0.06 0.65 -0.58 -0.55 8.37 7.83 3hgkD1 LEU 273 HA -0.04 0.12 0.68 -0.75 4.35 4.35 3hgkD1 LEU 273 HB2 -0.14 0.14 -0.00 -0.04 1.64 1.59 3hgkD1 LEU 273 HB3 -0.20 -0.12 -0.03 -0.04 1.64 1.25 3hgkD1 LEU 273 HG -0.03 0.03 -0.09 -0.04 1.64 1.50 3hgkD1 LEU 273 HD13 -0.22 0.04 0.02 -0.04 0.93 0.74 3hgkD1 LEU 273 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 3hgkD1 ALA 274 H -0.06 0.14 -0.05 -0.55 8.40 7.89 3hgkD1 ALA 274 HA -0.05 0.08 0.30 -0.75 4.34 3.91 3hgkD1 ALA 274 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.35 3hgkD1 ASP 275 H -0.05 0.13 0.13 -0.55 8.40 8.06 3hgkD1 ASP 275 HA -0.09 0.22 0.84 -0.75 4.63 4.85 3hgkD1 ASP 275 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.74 3hgkD1 ASP 275 HB3 -0.05 0.02 0.22 -0.04 2.70 2.85 3hgkD1 LYS 276 H -0.11 0.45 -0.25 -0.55 8.42 7.96 3hgkD1 LYS 276 HA -0.04 0.14 0.59 -0.75 4.32 4.26 3hgkD1 LYS 276 HB2 -0.07 0.16 0.13 -0.04 1.87 2.05 3hgkD1 LYS 276 HB3 0.01 -0.15 0.16 -0.04 1.79 1.77 3hgkD1 LYS 276 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3hgkD1 LYS 276 HG3 -0.03 -0.08 -0.03 -0.04 1.46 1.28 3hgkD1 LYS 276 HD2 -0.01 0.07 0.05 -0.04 1.69 1.76 3hgkD1 LYS 276 HD3 0.01 -0.11 0.03 -0.04 1.68 1.57 3hgkD1 LYS 276 HE2 -0.02 0.01 -0.15 -0.04 2.99 2.79 3hgkD1 LYS 276 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hgkD1 ILE 277 H -0.21 0.15 -0.27 -0.55 8.25 7.37 3hgkD1 ILE 277 HA -0.24 0.11 0.86 -0.75 4.18 4.17 3hgkD1 ILE 277 HB -0.42 0.03 0.00 -0.04 1.89 1.46 3hgkD1 ILE 277 HG12 -1.96 -0.01 -0.12 -0.04 1.49 -0.64 3hgkD1 ILE 277 HG13 -0.62 -0.09 -0.17 -0.04 1.21 0.29 3hgkD1 ILE 277 HG23 -0.52 0.02 -0.23 -0.04 0.93 0.16 3hgkD1 ILE 277 HD13 -1.06 0.03 -0.05 -0.04 0.88 -0.24 3hgkD1 ARG 278 H 0.02 0.15 0.12 -0.55 8.46 8.20 3hgkD1 ARG 278 HA -0.03 0.17 0.50 -0.75 4.34 4.23 3hgkD1 ARG 278 HB2 0.03 0.11 0.25 -0.04 1.90 2.25 3hgkD1 ARG 278 HB3 0.02 -0.14 0.22 -0.04 1.80 1.86 3hgkD1 ARG 278 HG2 -0.01 -0.16 0.09 -0.04 1.67 1.55 3hgkD1 ARG 278 HG3 -0.01 0.04 0.14 -0.04 1.67 1.80 3hgkD1 ARG 278 HD2 0.01 0.24 0.25 -0.04 3.22 3.67 3hgkD1 ARG 278 HD3 -0.01 0.14 0.22 -0.04 3.22 3.53 3hgkD1 PRO 279 HA -0.05 0.09 0.29 -0.51 4.44 4.27 3hgkD1 PRO 279 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 3hgkD1 PRO 279 HB3 -0.04 0.07 0.14 -0.04 2.02 2.15 3hgkD1 PRO 279 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.07 3hgkD1 PRO 279 HG3 -0.03 0.07 0.11 -0.04 2.03 2.15 3hgkD1 PRO 279 HD2 -0.03 0.09 0.29 -0.04 3.68 3.99 3hgkD1 PRO 279 HD3 -0.04 0.24 0.26 -0.04 3.65 4.07 3hgkD1 GLU 280 H -0.02 0.13 -0.33 -0.55 8.60 7.84 3hgkD1 GLU 280 HA -0.01 0.14 0.68 -0.75 4.29 4.35 3hgkD1 GLU 280 HB2 -0.02 0.01 0.09 -0.04 2.09 2.13 3hgkD1 GLU 280 HB3 -0.04 0.13 0.10 -0.04 1.99 2.13 3hgkD1 GLU 280 HG2 -0.08 -0.02 -0.04 -0.04 2.34 2.15 3hgkD1 GLU 280 HG3 -0.02 -0.00 0.06 -0.04 2.34 2.34 3hgkD1 SER 281 H 0.01 0.26 -0.03 -0.55 8.46 8.16 3hgkD1 SER 281 HA 0.00 0.03 0.40 -0.75 4.49 4.17 3hgkD1 SER 281 HB2 0.14 0.11 -0.01 -0.04 3.95 4.15 3hgkD1 SER 281 HB3 0.06 0.10 -0.10 -0.04 3.93 3.96 3hgkD1 LEU 282 H 0.02 0.34 -0.46 -0.55 8.37 7.73 3hgkD1 LEU 282 HA 0.10 0.08 0.63 -0.75 4.35 4.41 3hgkD1 LEU 282 HB2 -0.21 -0.02 -0.14 -0.04 1.64 1.23 3hgkD1 LEU 282 HB3 -0.06 0.10 -0.12 -0.04 1.64 1.52 3hgkD1 LEU 282 HG -0.01 0.00 -0.14 -0.04 1.64 1.45 3hgkD1 LEU 282 HD13 -0.33 -0.01 -0.01 -0.04 0.93 0.53 3hgkD1 LEU 282 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.65 3hgkD1 ARG 283 H 0.06 0.30 -0.27 -0.55 8.46 8.00 3hgkD1 ARG 283 HA 0.31 0.12 0.61 -0.75 4.34 4.63 3hgkD1 ARG 283 HB2 0.05 0.23 0.22 -0.04 1.90 2.36 3hgkD1 ARG 283 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 3hgkD1 ARG 283 HG2 0.11 -0.03 0.13 -0.04 1.67 1.85 3hgkD1 ARG 283 HG3 0.03 0.03 0.07 -0.04 1.67 1.76 3hgkD1 ARG 283 HD2 -0.02 0.01 0.03 -0.04 3.22 3.20 3hgkD1 ARG 283 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 3hgkD1 LYS 284 H 0.06 0.29 -0.22 -0.55 8.42 8.00 3hgkD1 LYS 284 HA 0.03 0.11 0.58 -0.75 4.32 4.28 3hgkD1 LYS 284 HB2 -0.06 0.10 0.06 -0.04 1.87 1.93 3hgkD1 LYS 284 HB3 -0.03 0.01 0.11 -0.04 1.79 1.85 3hgkD1 LYS 284 HG2 -0.19 0.03 -0.09 -0.04 1.46 1.17 3hgkD1 LYS 284 HG3 -0.04 -0.06 -0.20 -0.04 1.46 1.12 3hgkD1 LYS 284 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 3hgkD1 LYS 284 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3hgkD1 LYS 284 HE2 0.29 0.02 -0.05 -0.04 2.99 3.20 3hgkD1 LYS 284 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.86 3hgkD1 PHE 285 H 0.21 0.50 -0.08 -0.55 8.34 8.41 3hgkD1 PHE 285 HA -0.03 -0.00 0.25 -0.75 4.62 4.08 3hgkD1 PHE 285 HB2 0.26 0.11 0.16 -0.04 3.15 3.63 3hgkD1 PHE 285 HB3 0.16 0.00 0.15 -0.04 3.06 3.33 3hgkD1 PHE 285 HD2 -0.01 0.01 -0.22 -0.04 7.28 7.02 3hgkD1 PHE 285 HE2 -0.07 -0.02 -0.13 -0.04 7.38 7.12 3hgkD1 PHE 285 HZ 0.01 0.24 -0.06 -0.04 7.32 7.47 3hgkD1 GLY 286 H 0.11 0.31 -0.54 -0.55 8.43 7.77 3hgkD1 GLY 286 HA2 -0.20 0.01 0.47 -0.51 4.01 3.77 3hgkD1 GLY 286 HA3 -0.40 0.15 0.19 -0.51 4.01 3.44 3hgkD1 ASP 287 H -0.07 0.27 -0.41 -0.55 8.40 7.65 3hgkD1 ASP 287 HA 0.11 0.04 0.25 -0.75 4.63 4.28 3hgkD1 ASP 287 HB2 0.16 0.32 0.27 -0.04 2.71 3.42 3hgkD1 ASP 287 HB3 0.03 -0.01 0.18 -0.04 2.70 2.85 3hgkD1 THR 288 H -0.16 0.45 -0.66 -0.55 8.28 7.36 3hgkD1 THR 288 HA -0.09 0.02 0.52 -0.75 4.39 4.08 3hgkD1 THR 288 HB -0.35 0.12 0.11 -0.04 4.32 4.15 3hgkD1 THR 288 HG23 -0.11 -0.03 -0.07 -0.04 1.22 0.97 3hgkD1 ALA 289 H -0.52 0.45 0.10 -0.55 8.40 7.88 3hgkD1 ALA 289 HA -0.47 -0.07 0.36 -0.75 4.34 3.40 3hgkD1 ALA 289 HB3 -1.25 0.03 0.13 -0.04 1.41 0.28 3hgkD1 VAL 290 H -0.17 0.65 -0.46 -0.55 8.24 7.71 3hgkD1 VAL 290 HA 0.08 0.01 0.47 -0.75 4.13 3.94 3hgkD1 VAL 290 HB 0.06 0.15 -0.04 -0.04 2.12 2.24 3hgkD1 VAL 290 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 3hgkD1 VAL 290 HG23 0.25 0.01 -0.21 -0.04 0.95 0.96 3hgkD1 LYS 291 H -0.06 0.43 -0.05 -0.55 8.42 8.19 3hgkD1 LYS 291 HA 0.01 0.02 0.53 -0.75 4.32 4.12 3hgkD1 LYS 291 HB2 -0.03 0.08 0.33 -0.04 1.87 2.20 3hgkD1 LYS 291 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 3hgkD1 LYS 291 HG2 0.02 -0.05 0.10 -0.04 1.46 1.49 3hgkD1 LYS 291 HG3 0.01 0.24 0.19 -0.04 1.46 1.86 3hgkD1 LYS 291 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 3hgkD1 LYS 291 HD3 0.02 -0.09 0.01 -0.04 1.68 1.59 3hgkD1 LYS 291 HE2 0.03 0.07 0.01 -0.04 2.99 3.06 3hgkD1 LYS 291 HE3 0.04 -0.08 -0.03 -0.04 2.99 2.88 3hgkD1 CYS 292 H -0.10 0.53 -0.10 -0.55 8.50 8.28 3hgkD1 CYS 292 HA -0.00 -0.04 0.28 -0.75 4.58 4.07 3hgkD1 CYS 292 HB2 -0.16 0.15 0.04 -0.04 2.97 2.96 3hgkD1 CYS 292 HB3 -0.02 0.03 -0.05 -0.04 2.97 2.89 3hgkD1 LEU 293 H -0.09 0.26 -1.00 -0.55 8.37 7.00 3hgkD1 LEU 293 HA -0.43 0.06 0.61 -0.75 4.35 3.83 3hgkD1 LEU 293 HB2 -0.07 0.14 0.07 -0.04 1.64 1.74 3hgkD1 LEU 293 HB3 -0.23 -0.07 0.13 -0.04 1.64 1.43 3hgkD1 LEU 293 HG -0.26 0.02 -0.08 -0.04 1.64 1.28 3hgkD1 LEU 293 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 3hgkD1 LEU 293 HD23 -0.82 -0.05 -0.13 -0.04 0.89 -0.15 3hgkD1 ALA 294 H 0.03 0.46 -0.26 -0.55 8.40 8.07 3hgkD1 ALA 294 HA 0.06 -0.00 0.35 -0.75 4.34 3.99 3hgkD1 ALA 294 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 3hgkD1 LEU 295 H 0.08 0.07 0.14 -0.55 8.37 8.11 3hgkD1 LEU 295 HA 0.13 0.14 0.36 -0.75 4.35 4.22 3hgkD1 LEU 295 HB2 0.06 -0.05 0.17 -0.04 1.64 1.78 3hgkD1 LEU 295 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 3hgkD1 LEU 295 HG 0.07 0.03 0.07 -0.04 1.64 1.77 3hgkD1 LEU 295 HD13 0.05 -0.00 0.02 -0.04 0.93 0.95 3hgkD1 LEU 295 HD23 0.09 0.02 0.02 -0.04 0.89 0.97 3hgkD1 SER 296 H 0.06 0.10 -0.01 -0.55 8.46 8.06 3hgkD1 SER 296 HA 0.06 0.17 0.86 -0.75 4.49 4.84 3hgkD1 SER 296 HB2 0.04 0.02 0.07 -0.04 3.95 4.04 3hgkD1 SER 296 HB3 0.04 0.07 0.02 -0.04 3.93 4.02 3hgkD1 SER 297 H 0.06 0.17 0.05 -0.55 8.46 8.19 3hgkD1 SER 297 HA 0.08 0.18 0.21 -0.75 4.49 4.20 3hgkD1 SER 297 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 3hgkD1 SER 297 HB3 0.06 0.01 0.02 -0.04 3.93 3.97 3hgkD1 GLU 298 H 0.03 -0.04 -0.74 -0.55 8.60 7.30 3hgkD1 GLU 298 HA 0.01 0.04 0.30 -0.75 4.29 3.88 3hgkD1 GLU 298 HB2 0.02 -0.08 0.00 -0.04 2.09 1.99 3hgkD1 GLU 298 HB3 0.02 0.04 -0.05 -0.04 1.99 1.96 3hgkD1 GLU 298 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 3hgkD1 GLU 298 HG3 0.01 0.04 -0.06 -0.04 2.34 2.29 3hgkD1 ASP 299 H 0.04 0.38 -0.29 -0.55 8.40 7.98 3hgkD1 ASP 299 HA 0.02 0.17 0.75 -0.75 4.63 4.82 3hgkD1 ASP 299 HB2 0.03 0.01 0.09 -0.04 2.71 2.80 3hgkD1 ASP 299 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 3hgkD1 ARG 300 H 0.03 0.52 -0.35 -0.55 8.46 8.11 3hgkD1 ARG 300 HA 0.03 0.27 0.73 -0.75 4.34 4.63 3hgkD1 ARG 300 HB2 0.04 0.04 0.10 -0.04 1.90 2.04 3hgkD1 ARG 300 HB3 0.05 0.01 0.04 -0.04 1.80 1.86 3hgkD1 ARG 300 HG2 0.07 0.15 -0.14 -0.04 1.67 1.71 3hgkD1 ARG 300 HG3 0.07 -0.12 -0.19 -0.04 1.67 1.39 3hgkD1 ARG 300 HD2 0.10 -0.21 0.00 -0.04 3.22 3.07 3hgkD1 ARG 300 HD3 0.13 0.27 0.06 -0.04 3.22 3.64 3hgkD1 PRO 301 HA 0.03 0.09 0.60 -0.51 4.44 4.65 3hgkD1 PRO 301 HB2 0.04 -0.09 -0.07 -0.04 2.28 2.12 3hgkD1 PRO 301 HB3 0.04 0.08 0.01 -0.04 2.02 2.10 3hgkD1 PRO 301 HG2 0.04 -0.04 -0.02 -0.04 2.03 1.97 3hgkD1 PRO 301 HG3 0.01 0.05 -0.04 -0.04 2.03 2.01 3hgkD1 PRO 301 HD2 0.03 0.09 0.08 -0.04 3.68 3.84 3hgkD1 PRO 301 HD3 0.02 0.25 -0.08 -0.04 3.65 3.80 3hgkD1 SER 302 H 0.02 0.16 0.17 -0.55 8.46 8.26 3hgkD1 SER 302 HA 0.00 0.11 0.57 -0.75 4.49 4.41 3hgkD1 SER 302 HB2 0.04 0.03 0.08 -0.04 3.95 4.07 3hgkD1 SER 302 HB3 0.01 0.15 0.15 -0.04 3.93 4.19 3hgkD1 MET 303 H 0.07 0.20 0.12 -0.55 8.47 8.31 3hgkD1 MET 303 HA 0.05 0.08 0.20 -0.75 4.52 4.10 3hgkD1 MET 303 HB2 0.38 0.01 0.04 -0.04 2.15 2.54 3hgkD1 MET 303 HB3 0.13 0.04 -0.11 -0.04 2.03 2.05 3hgkD1 MET 303 HG2 0.20 -0.02 -0.00 -0.04 2.63 2.77 3hgkD1 MET 303 HG3 0.05 0.02 -0.12 -0.04 2.56 2.47 3hgkD1 MET 303 HE3 -0.52 0.04 0.05 -0.04 2.10 1.63 3hgkD1 GLY 304 H 0.04 -0.02 -0.86 -0.55 8.43 7.04 3hgkD1 GLY 304 HA2 -0.66 0.10 0.40 -0.51 4.01 3.34 3hgkD1 GLY 304 HA3 -0.18 0.07 0.22 -0.51 4.01 3.60 3hgkD1 ASP 305 H 0.01 0.28 0.07 -0.55 8.40 8.22 3hgkD1 ASP 305 HA 0.16 0.07 0.46 -0.75 4.63 4.56 3hgkD1 ASP 305 HB2 0.07 0.02 0.06 -0.04 2.71 2.82 3hgkD1 ASP 305 HB3 0.14 0.04 0.04 -0.04 2.70 2.87 3hgkD1 VAL 306 H 0.05 0.32 -0.33 -0.55 8.24 7.74 3hgkD1 VAL 306 HA 0.05 0.01 0.30 -0.75 4.13 3.73 3hgkD1 VAL 306 HB 0.07 0.07 -0.09 -0.04 2.12 2.13 3hgkD1 VAL 306 HG13 0.21 0.01 -0.13 -0.04 0.97 1.02 3hgkD1 VAL 306 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 3hgkD1 LEU 307 H 0.02 0.30 -0.64 -0.55 8.37 7.50 3hgkD1 LEU 307 HA 0.06 0.07 0.59 -0.75 4.35 4.32 3hgkD1 LEU 307 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.55 3hgkD1 LEU 307 HB3 -0.09 0.22 0.19 -0.04 1.64 1.91 3hgkD1 LEU 307 HG 0.09 -0.01 -0.26 -0.04 1.64 1.41 3hgkD1 LEU 307 HD13 0.07 -0.03 0.04 -0.04 0.93 0.97 3hgkD1 LEU 307 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3hgkD1 TRP 308 H 0.24 0.36 -0.14 -0.55 7.97 7.88 3hgkD1 TRP 308 HA 0.01 0.06 0.55 -0.75 4.62 4.49 3hgkD1 TRP 308 HB2 -0.03 0.03 0.13 -0.04 3.23 3.32 3hgkD1 TRP 308 HB3 -0.02 0.09 0.26 -0.04 3.23 3.51 3hgkD1 TRP 308 HD1 -0.00 0.01 0.03 -0.04 7.22 7.22 3hgkD1 TRP 308 HE1 -0.05 0.01 -0.02 -0.04 10.20 10.10 3hgkD1 TRP 308 HE3 -0.03 -0.00 0.01 -0.04 7.59 7.52 3hgkD1 TRP 308 HZ2 -0.17 0.01 -0.03 -0.04 7.44 7.21 3hgkD1 TRP 308 HZ3 -0.07 0.01 -0.02 -0.04 7.13 7.00 3hgkD1 TRP 308 HH2 -0.17 0.01 -0.03 -0.04 7.19 6.97 3hgkD1 LYS 309 H 0.16 0.77 0.15 -0.55 8.42 8.94 3hgkD1 LYS 309 HA -0.22 0.02 0.32 -0.75 4.32 3.69 3hgkD1 LYS 309 HB2 -0.01 -0.00 0.03 -0.04 1.87 1.85 3hgkD1 LYS 309 HB3 -0.04 0.02 -0.08 -0.04 1.79 1.64 3hgkD1 LYS 309 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 3hgkD1 LYS 309 HG3 0.16 0.06 0.01 -0.04 1.46 1.65 3hgkD1 LYS 309 HD2 0.04 -0.06 -0.21 -0.04 1.69 1.42 3hgkD1 LYS 309 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 3hgkD1 LYS 309 HE2 0.15 -0.07 -0.09 -0.04 2.99 2.93 3hgkD1 LYS 309 HE3 0.06 0.01 -0.08 -0.04 2.99 2.95 3hgkD1 LEU 310 H -0.02 0.35 -0.41 -0.55 8.37 7.75 3hgkD1 LEU 310 HA -0.07 0.01 0.35 -0.75 4.35 3.89 3hgkD1 LEU 310 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 3hgkD1 LEU 310 HB3 -0.03 -0.05 -0.08 -0.04 1.64 1.45 3hgkD1 LEU 310 HG -0.04 0.21 0.11 -0.04 1.64 1.88 3hgkD1 LEU 310 HD13 0.09 -0.05 -0.16 -0.04 0.93 0.77 3hgkD1 LEU 310 HD23 -0.25 -0.03 -0.02 -0.04 0.89 0.54 3hgkD1 GLU 311 H 0.00 0.43 -0.21 -0.55 8.60 8.27 3hgkD1 GLU 311 HA -0.02 -0.01 0.48 -0.75 4.29 3.99 3hgkD1 GLU 311 HB2 0.05 0.13 0.30 -0.04 2.09 2.54 3hgkD1 GLU 311 HB3 0.05 -0.06 0.01 -0.04 1.99 1.96 3hgkD1 GLU 311 HG2 0.05 -0.07 0.07 -0.04 2.34 2.34 3hgkD1 GLU 311 HG3 0.06 0.15 0.16 -0.04 2.34 2.66 3hgkD1 TYR 312 H -0.17 0.92 -0.01 -0.55 8.29 8.48 3hgkD1 TYR 312 HA -0.23 -0.03 0.35 -0.75 4.56 3.90 3hgkD1 TYR 312 HB2 -0.94 -0.02 0.03 -0.04 3.06 2.09 3hgkD1 TYR 312 HB3 -0.50 0.16 0.12 -0.04 2.98 2.72 3hgkD1 TYR 312 HD2 -0.29 -0.01 0.01 -0.04 7.15 6.82 3hgkD1 TYR 312 HE2 -0.11 0.00 -0.03 -0.04 6.85 6.67 3hgkD1 ALA 313 H -0.11 0.50 -0.39 -0.55 8.40 7.85 3hgkD1 ALA 313 HA -0.25 -0.04 0.52 -0.75 4.34 3.82 3hgkD1 ALA 313 HB3 -0.01 0.05 0.13 -0.04 1.41 1.55 3hgkD1 LEU 314 H -0.10 0.69 0.13 -0.55 8.37 8.55 3hgkD1 LEU 314 HA -0.14 -0.04 0.44 -0.75 4.35 3.86 3hgkD1 LEU 314 HB2 -0.18 -0.05 0.12 -0.04 1.64 1.48 3hgkD1 LEU 314 HB3 -0.08 0.14 0.18 -0.04 1.64 1.84 3hgkD1 LEU 314 HG -0.06 0.02 -0.19 -0.04 1.64 1.37 3hgkD1 LEU 314 HD13 -0.12 -0.02 0.10 -0.04 0.93 0.84 3hgkD1 LEU 314 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 3hgkD1 ARG 315 H -0.08 0.39 -0.69 -0.55 8.46 7.53 3hgkD1 ARG 315 HA -0.01 0.01 0.61 -0.75 4.34 4.19 3hgkD1 ARG 315 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 3hgkD1 ARG 315 HB3 -0.01 0.34 0.22 -0.04 1.80 2.31 3hgkD1 ARG 315 HG2 0.06 -0.01 -0.13 -0.04 1.67 1.54 3hgkD1 ARG 315 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 3hgkD1 ARG 315 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.25 3hgkD1 ARG 315 HD3 0.17 -0.02 -0.02 -0.04 3.22 3.31 3hgkD1 LEU 316 H -0.21 0.60 0.14 -0.55 8.37 8.36 3hgkD1 LEU 316 HA -0.10 0.01 0.33 -0.75 4.35 3.83 3hgkD1 LEU 316 HB2 -0.23 0.09 0.18 -0.04 1.64 1.64 3hgkD1 LEU 316 HB3 -0.16 -0.17 0.12 -0.04 1.64 1.39 3hgkD1 LEU 316 HG -0.93 0.19 0.07 -0.04 1.64 0.94 3hgkD1 LEU 316 HD13 -0.69 -0.03 -0.11 -0.04 0.93 0.06 3hgkD1 LEU 316 HD23 -0.19 -0.02 0.00 -0.04 0.89 0.64 3hgkD1 GLN 317 H -0.03 0.16 -1.24 -0.55 8.47 6.80 3hgkD1 GLN 317 HA 0.04 0.03 0.75 -0.75 4.36 4.43 3hgkD1 GLN 317 HB2 0.02 0.14 0.02 -0.04 2.15 2.29 3hgkD1 GLN 317 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3hgkD1 GLN 317 HG2 0.19 -0.13 0.09 -0.04 2.40 2.51 3hgkD1 GLN 317 HG3 0.35 -0.01 -0.02 -0.04 2.39 2.68 3hgkD1 GLN 317 HE21 0.16 0.19 0.17 -0.04 6.97 7.45 3hgkD1 GLN 317 HE22 0.24 -0.29 0.25 -0.04 7.69 7.84 3hgkD1 GLU 318 H -0.00 0.28 0.05 -0.55 8.60 8.38 3hgkD1 GLU 318 HA 0.01 0.10 0.33 -0.75 4.29 3.98 3hgkD1 GLU 318 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 3hgkD1 GLU 318 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 3hgkD1 GLU 318 HG2 0.00 -0.02 0.05 -0.04 2.34 2.33 3hgkD1 GLU 318 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30