============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 7 0.840 118.597 62.297 38.974 -99.200 -91.000 TYR 19 0.840 111.913 78.322 38.152 -99.200 -91.000 PHE 23 1.000 112.744 74.862 42.002 -99.200 -91.000 TYR 38 0.840 123.807 78.879 28.823 -99.200 -91.000 HIS 58 0.900 110.162 101.112 38.082 -99.200 -91.000 HIS 68 0.900 105.487 113.408 30.069 -99.200 -91.000 TYR 76 0.840 113.121 116.071 39.778 -99.200 -91.000 TYR 89 0.840 117.673 98.282 38.644 -99.200 -91.000 PHE 119 1.000 115.411 63.129 25.336 -99.200 -91.000 HIS 123 0.900 112.326 54.749 29.861 -99.200 -91.000 HIS 124 0.900 119.424 55.010 29.777 -99.200 -91.000 TYR 135 0.840 120.847 81.971 30.337 -99.200 -91.000 PHE 149 1.000 114.506 59.988 30.320 -99.200 -91.000 PHE 165 1.000 118.896 90.078 5.667 -99.200 -91.000 TYR 204 0.840 119.680 100.440 24.062 -99.200 -91.000 TRP 232 1.040 103.624 101.535 22.203 -99.200 -91.000 TRP6 232 1.020 104.748 101.468 20.113 -99.200 -91.000 TYR 238 0.840 108.307 110.879 22.083 -99.200 -91.000 PHE 240 1.000 109.660 104.074 17.324 -99.200 -91.000 TYR 260 0.840 126.860 104.036 5.919 -99.200 -91.000 PHE 263 1.000 115.873 99.746 6.639 -99.200 -91.000 TYR 275 0.840 119.718 102.730 10.810 -99.200 -91.000 PHE 305 1.000 107.200 76.074 17.807 -99.200 -91.000 HIS 318 0.900 109.293 57.049 28.344 -99.200 -91.000 TYR 320 0.840 104.743 63.874 31.061 -99.200 -91.000 HIS 333 0.900 102.116 84.989 30.737 -99.200 -91.000 HIS 337 0.900 99.550 78.862 35.368 -99.200 -91.000 HIS 340 0.900 103.381 74.998 38.649 -99.200 -91.000 HIS 349 0.900 99.190 63.710 41.918 -99.200 -91.000 TYR 352 0.840 93.028 65.980 31.404 -99.200 -91.000 PHE 353 1.000 98.512 75.577 29.980 -99.200 -91.000 TYR 363 0.840 105.088 93.115 30.849 -99.200 -91.000 TRP 370 1.040 96.693 90.402 23.092 -99.200 -91.000 TRP6 370 1.020 98.791 91.540 23.368 -99.200 -91.000 PHE 390 1.000 85.564 104.280 31.496 -99.200 -91.000 TRP 392 1.040 91.904 103.698 30.558 -99.200 -91.000 TRP6 392 1.020 94.077 103.233 31.438 -99.200 -91.000 PHE 407 1.000 91.159 101.087 23.814 -99.200 -91.000 PHE 412 1.000 81.377 91.484 27.632 -99.200 -91.000 TYR 437 0.840 94.667 86.914 31.493 -99.200 -91.000 HIS 454 0.900 85.482 96.186 38.901 -99.200 -91.000 HIS 456 0.900 86.185 107.563 41.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bhyA1 GLY 117 HA2 -0.01 -0.09 0.17 -0.51 4.01 3.56 1bhyA1 GLY 117 HA3 -0.01 -0.02 0.13 -0.51 4.01 3.61 1bhyA1 SER 118 H -0.01 0.12 -0.11 -0.55 8.46 7.92 1bhyA1 SER 118 HA -0.00 0.02 0.36 -0.75 4.49 4.12 1bhyA1 SER 118 HB2 -0.01 0.19 0.33 -0.04 3.95 4.42 1bhyA1 SER 118 HB3 -0.01 -0.09 -0.09 -0.04 3.93 3.70 1bhyA1 ALA 119 H -0.00 0.23 0.00 -0.55 8.40 8.08 1bhyA1 ALA 119 HA 0.01 0.13 0.74 -0.75 4.34 4.47 1bhyA1 ALA 119 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1bhyA1 ASP 120 H 0.01 0.39 0.21 -0.55 8.40 8.46 1bhyA1 ASP 120 HA 0.03 0.46 0.97 -0.75 4.63 5.33 1bhyA1 ASP 120 HB2 -0.01 -0.07 -0.05 -0.04 2.71 2.54 1bhyA1 ASP 120 HB3 0.00 -0.02 -0.13 -0.04 2.70 2.51 1bhyA1 ALA 121 H 0.07 0.51 0.43 -0.55 8.40 8.86 1bhyA1 ALA 121 HA -0.06 0.08 0.61 -0.75 4.34 4.22 1bhyA1 ALA 121 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 1bhyA1 GLU 122 H -0.22 0.20 0.17 -0.55 8.60 8.21 1bhyA1 GLU 122 HA 0.02 0.21 0.94 -0.75 4.29 4.71 1bhyA1 GLU 122 HB2 -0.03 -0.02 -0.02 -0.04 2.09 1.99 1bhyA1 GLU 122 HB3 -0.10 -0.02 0.13 -0.04 1.99 1.95 1bhyA1 GLU 122 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.16 1bhyA1 GLU 122 HG3 -0.02 0.06 -0.32 -0.04 2.34 2.02 1bhyA1 TYR 123 H 0.18 0.82 0.37 -0.55 8.29 9.11 1bhyA1 TYR 123 HA 0.06 0.14 0.77 -0.75 4.56 4.77 1bhyA1 TYR 123 HB2 0.11 -0.03 -0.21 -0.04 3.06 2.89 1bhyA1 TYR 123 HB3 0.07 0.14 -0.01 -0.04 2.98 3.13 1bhyA1 TYR 123 HD2 0.06 0.01 -0.35 -0.04 7.15 6.83 1bhyA1 TYR 123 HE2 0.04 -0.00 -0.15 -0.04 6.85 6.69 1bhyA1 ASP 124 H 0.19 0.41 0.31 -0.55 8.40 8.76 1bhyA1 ASP 124 HA 0.12 0.02 0.57 -0.75 4.63 4.59 1bhyA1 ASP 124 HB2 0.11 0.41 0.33 -0.04 2.71 3.53 1bhyA1 ASP 124 HB3 0.08 0.05 0.04 -0.04 2.70 2.83 1bhyA1 VAL 125 H 0.14 0.48 0.22 -0.55 8.24 8.53 1bhyA1 VAL 125 HA 0.08 0.46 0.91 -0.75 4.13 4.83 1bhyA1 VAL 125 HB 0.01 -0.08 -0.12 -0.04 2.12 1.89 1bhyA1 VAL 125 HG13 0.00 -0.02 -0.23 -0.04 0.97 0.68 1bhyA1 VAL 125 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 1bhyA1 VAL 126 H -0.06 0.52 0.19 -0.55 8.24 8.34 1bhyA1 VAL 126 HA -0.15 0.16 0.89 -0.75 4.13 4.27 1bhyA1 VAL 126 HB -0.03 0.07 -0.02 -0.04 2.12 2.10 1bhyA1 VAL 126 HG13 -0.08 -0.03 -0.31 -0.04 0.97 0.51 1bhyA1 VAL 126 HG23 0.03 0.00 -0.27 -0.04 0.95 0.67 1bhyA1 VAL 127 H -0.12 0.86 0.31 -0.55 8.24 8.75 1bhyA1 VAL 127 HA -0.10 0.20 0.97 -0.75 4.13 4.45 1bhyA1 VAL 127 HB -0.08 -0.00 0.06 -0.04 2.12 2.06 1bhyA1 VAL 127 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1bhyA1 VAL 127 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.76 1bhyA1 LEU 128 H -0.11 0.46 0.18 -0.55 8.37 8.35 1bhyA1 LEU 128 HA -0.12 0.14 0.72 -0.75 4.35 4.34 1bhyA1 LEU 128 HB2 -0.21 0.09 -0.02 -0.04 1.64 1.46 1bhyA1 LEU 128 HB3 -0.12 -0.12 0.25 -0.04 1.64 1.62 1bhyA1 LEU 128 HG -0.12 -0.16 -0.01 -0.04 1.64 1.32 1bhyA1 LEU 128 HD13 -0.17 0.05 0.00 -0.04 0.93 0.78 1bhyA1 LEU 128 HD23 -0.25 0.02 -0.04 -0.04 0.89 0.58 1bhyA1 GLY 129 H -0.08 0.63 0.12 -0.55 8.43 8.56 1bhyA1 GLY 129 HA2 -0.06 -0.06 0.41 -0.51 4.01 3.79 1bhyA1 GLY 129 HA3 -0.05 0.14 0.73 -0.51 4.01 4.31 1bhyA1 GLY 130 H 0.01 0.10 0.08 -0.55 8.43 8.07 1bhyA1 GLY 130 HA2 0.01 0.31 0.68 -0.51 4.01 4.50 1bhyA1 GLY 130 HA3 0.02 0.10 0.25 -0.51 4.01 3.87 1bhyA1 GLY 131 H 0.02 0.13 -0.20 -0.55 8.43 7.84 1bhyA1 GLY 131 HA2 0.07 0.04 -0.07 -0.51 4.01 3.53 1bhyA1 GLY 131 HA3 0.03 0.01 0.27 -0.51 4.01 3.81 1bhyA1 PRO 132 HA -0.05 0.19 0.36 -0.51 4.44 4.44 1bhyA1 PRO 132 HB2 -0.07 0.01 0.06 -0.04 2.28 2.24 1bhyA1 PRO 132 HB3 -0.02 0.14 0.09 -0.04 2.02 2.18 1bhyA1 PRO 132 HG2 -0.02 -0.08 0.14 -0.04 2.03 2.03 1bhyA1 PRO 132 HG3 0.03 0.17 0.13 -0.04 2.03 2.32 1bhyA1 PRO 132 HD2 -0.02 0.00 0.19 -0.04 3.68 3.82 1bhyA1 PRO 132 HD3 0.02 0.08 0.16 -0.04 3.65 3.87 1bhyA1 GLY 133 H -0.08 -0.02 -0.22 -0.55 8.43 7.56 1bhyA1 GLY 133 HA2 -0.15 0.28 0.12 -0.51 4.01 3.75 1bhyA1 GLY 133 HA3 -0.11 -0.03 0.17 -0.51 4.01 3.54 1bhyA1 GLY 134 H -0.09 -0.00 -0.21 -0.55 8.43 7.58 1bhyA1 GLY 134 HA2 -0.11 0.08 0.21 -0.51 4.01 3.67 1bhyA1 GLY 134 HA3 -0.07 0.20 0.03 -0.51 4.01 3.65 1bhyA1 TYR 135 H -0.07 0.72 -0.40 -0.55 8.29 7.98 1bhyA1 TYR 135 HA -0.40 0.08 0.51 -0.75 4.56 4.01 1bhyA1 TYR 135 HB2 -0.55 0.01 0.03 -0.04 3.06 2.51 1bhyA1 TYR 135 HB3 -0.25 0.03 -0.00 -0.04 2.98 2.72 1bhyA1 TYR 135 HD2 -1.00 0.07 -0.31 -0.04 7.15 5.87 1bhyA1 TYR 135 HE2 -0.16 -0.05 -0.11 -0.04 6.85 6.49 1bhyA1 SER 136 H -0.71 0.33 -0.39 -0.55 8.46 7.14 1bhyA1 SER 136 HA -0.53 0.04 0.42 -0.75 4.49 3.67 1bhyA1 SER 136 HB2 -0.31 0.09 0.24 -0.04 3.95 3.93 1bhyA1 SER 136 HB3 -0.17 -0.01 0.05 -0.04 3.93 3.76 1bhyA1 ALA 137 H -0.26 0.56 0.00 -0.55 8.40 8.16 1bhyA1 ALA 137 HA -0.21 0.25 0.21 -0.75 4.34 3.84 1bhyA1 ALA 137 HB3 -0.14 -0.03 -0.00 -0.04 1.41 1.20 1bhyA1 ALA 138 H -0.14 0.84 -0.15 -0.55 8.40 8.41 1bhyA1 ALA 138 HA -0.01 -0.03 0.20 -0.75 4.34 3.74 1bhyA1 ALA 138 HB3 0.02 -0.02 -0.00 -0.04 1.41 1.37 1bhyA1 PHE 139 H 0.03 0.65 -0.19 -0.55 8.34 8.27 1bhyA1 PHE 139 HA -0.03 0.06 0.39 -0.75 4.62 4.29 1bhyA1 PHE 139 HB2 -0.06 0.06 0.09 -0.04 3.15 3.21 1bhyA1 PHE 139 HB3 -0.01 -0.03 0.02 -0.04 3.06 3.00 1bhyA1 PHE 139 HD2 0.08 -0.07 -0.12 -0.04 7.28 7.12 1bhyA1 PHE 139 HE2 0.05 -0.06 -0.07 -0.04 7.38 7.25 1bhyA1 PHE 139 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.15 1bhyA1 ALA 140 H -0.08 0.53 -0.34 -0.55 8.40 7.97 1bhyA1 ALA 140 HA -0.09 0.03 0.51 -0.75 4.34 4.04 1bhyA1 ALA 140 HB3 -0.30 0.03 0.08 -0.04 1.41 1.17 1bhyA1 ALA 141 H -0.07 0.59 0.04 -0.55 8.40 8.41 1bhyA1 ALA 141 HA -0.06 0.10 0.29 -0.75 4.34 3.91 1bhyA1 ALA 141 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.32 1bhyA1 ALA 142 H 0.01 0.43 -0.28 -0.55 8.40 8.02 1bhyA1 ALA 142 HA 0.01 0.22 0.34 -0.75 4.34 4.17 1bhyA1 ALA 142 HB3 0.02 0.06 0.08 -0.04 1.41 1.52 1bhyA1 ASP 143 H 0.00 0.23 -0.57 -0.55 8.40 7.52 1bhyA1 ASP 143 HA -0.01 -0.03 0.43 -0.75 4.63 4.27 1bhyA1 ASP 143 HB2 -0.01 0.07 0.39 -0.04 2.71 3.12 1bhyA1 ASP 143 HB3 0.01 -0.12 0.10 -0.04 2.70 2.64 1bhyA1 GLU 144 H -0.02 0.31 -0.37 -0.55 8.60 7.98 1bhyA1 GLU 144 HA 0.02 -0.01 0.45 -0.75 4.29 3.99 1bhyA1 GLU 144 HB2 -0.05 0.21 0.16 -0.04 2.09 2.37 1bhyA1 GLU 144 HB3 -0.08 -0.06 0.17 -0.04 1.99 1.98 1bhyA1 GLU 144 HG2 -0.05 0.23 -0.07 -0.04 2.34 2.41 1bhyA1 GLU 144 HG3 -0.13 -0.04 -0.07 -0.04 2.34 2.06 1bhyA1 GLY 145 H 0.00 0.65 -0.46 -0.55 8.43 8.07 1bhyA1 GLY 145 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1bhyA1 GLY 145 HA3 0.01 0.02 0.64 -0.51 4.01 4.17 1bhyA1 LEU 146 H 0.00 0.40 -0.28 -0.55 8.37 7.94 1bhyA1 LEU 146 HA 0.03 0.09 0.63 -0.75 4.35 4.35 1bhyA1 LEU 146 HB2 0.00 0.13 -0.24 -0.04 1.64 1.49 1bhyA1 LEU 146 HB3 0.04 -0.12 -0.33 -0.04 1.64 1.18 1bhyA1 LEU 146 HG 0.02 -0.06 -0.06 -0.04 1.64 1.50 1bhyA1 LEU 146 HD13 0.00 0.03 -0.18 -0.04 0.93 0.73 1bhyA1 LEU 146 HD23 -0.04 0.02 -0.18 -0.04 0.89 0.65 1bhyA1 LYS 147 H 0.07 0.08 0.19 -0.55 8.42 8.20 1bhyA1 LYS 147 HA 0.10 0.24 0.72 -0.75 4.32 4.63 1bhyA1 LYS 147 HB2 0.06 0.07 0.15 -0.04 1.87 2.11 1bhyA1 LYS 147 HB3 0.11 -0.18 0.28 -0.04 1.79 1.95 1bhyA1 LYS 147 HG2 0.38 0.00 -0.08 -0.04 1.46 1.72 1bhyA1 LYS 147 HG3 0.13 0.12 0.13 -0.04 1.46 1.80 1bhyA1 LYS 147 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 1bhyA1 LYS 147 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1bhyA1 LYS 147 HE2 -0.13 -0.21 0.21 -0.04 2.99 2.83 1bhyA1 LYS 147 HE3 -0.57 0.04 0.15 -0.04 2.99 2.58 1bhyA1 VAL 148 H 0.10 0.34 0.24 -0.55 8.24 8.37 1bhyA1 VAL 148 HA 0.04 0.40 1.05 -0.75 4.13 4.86 1bhyA1 VAL 148 HB 0.02 0.01 -0.03 -0.04 2.12 2.08 1bhyA1 VAL 148 HG13 -0.03 -0.04 -0.15 -0.04 0.97 0.71 1bhyA1 VAL 148 HG23 0.03 0.08 -0.34 -0.04 0.95 0.67 1bhyA1 ALA 149 H -0.23 0.40 0.36 -0.55 8.40 8.39 1bhyA1 ALA 149 HA -0.27 0.06 0.97 -0.75 4.34 4.35 1bhyA1 ALA 149 HB3 -1.18 0.01 -0.09 -0.04 1.41 0.11 1bhyA1 ILE 150 H -0.09 0.84 0.24 -0.55 8.25 8.69 1bhyA1 ILE 150 HA -0.08 0.23 0.97 -0.75 4.18 4.54 1bhyA1 ILE 150 HB -0.00 -0.05 -0.01 -0.04 1.89 1.78 1bhyA1 ILE 150 HG12 0.00 0.03 -0.17 -0.04 1.49 1.32 1bhyA1 ILE 150 HG13 0.04 0.04 -0.22 -0.04 1.21 1.04 1bhyA1 ILE 150 HG23 -0.03 -0.05 -0.26 -0.04 0.93 0.55 1bhyA1 ILE 150 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 1bhyA1 VAL 151 H -0.09 0.73 0.26 -0.55 8.24 8.59 1bhyA1 VAL 151 HA -0.07 0.34 0.89 -0.75 4.13 4.54 1bhyA1 VAL 151 HB -0.11 -0.10 0.09 -0.04 2.12 1.96 1bhyA1 VAL 151 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 1bhyA1 VAL 151 HG23 -0.07 0.01 -0.24 -0.04 0.95 0.61 1bhyA1 GLU 152 H -0.06 0.73 0.13 -0.55 8.60 8.85 1bhyA1 GLU 152 HA -0.10 -0.11 0.70 -0.75 4.29 4.02 1bhyA1 GLU 152 HB2 -0.02 -0.09 -0.25 -0.04 2.09 1.69 1bhyA1 GLU 152 HB3 -0.02 0.20 -0.06 -0.04 1.99 2.06 1bhyA1 GLU 152 HG2 0.04 0.02 -0.23 -0.04 2.34 2.13 1bhyA1 GLU 152 HG3 0.01 0.24 -0.28 -0.04 2.34 2.26 1bhyA1 ARG 153 H -0.27 0.06 0.03 -0.55 8.46 7.74 1bhyA1 ARG 153 HA -0.18 0.06 0.25 -0.75 4.34 3.72 1bhyA1 ARG 153 HB2 -0.34 0.05 -0.09 -0.04 1.90 1.48 1bhyA1 ARG 153 HB3 -0.28 0.04 -0.08 -0.04 1.80 1.43 1bhyA1 ARG 153 HG2 -0.73 -0.14 -0.01 -0.04 1.67 0.75 1bhyA1 ARG 153 HG3 -1.81 -0.01 -0.33 -0.04 1.67 -0.52 1bhyA1 ARG 153 HD2 -0.41 0.06 -0.06 -0.04 3.22 2.77 1bhyA1 ARG 153 HD3 -0.30 0.05 -0.01 -0.04 3.22 2.91 1bhyA1 TYR 154 H -0.19 -0.05 -0.42 -0.55 8.29 7.09 1bhyA1 TYR 154 HA -0.10 0.30 0.72 -0.75 4.56 4.72 1bhyA1 TYR 154 HB2 -0.14 0.03 -0.11 -0.04 3.06 2.80 1bhyA1 TYR 154 HB3 -0.15 -0.06 -0.10 -0.04 2.98 2.64 1bhyA1 TYR 154 HD2 -0.71 0.12 -0.16 -0.04 7.15 6.36 1bhyA1 TYR 154 HE2 -0.36 0.08 -0.12 -0.04 6.85 6.41 1bhyA1 LYS 155 H 0.11 0.09 -0.19 -0.55 8.42 7.88 1bhyA1 LYS 155 HA 0.04 0.27 0.60 -0.75 4.32 4.48 1bhyA1 LYS 155 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 1bhyA1 LYS 155 HB3 0.04 0.09 -0.05 -0.04 1.79 1.83 1bhyA1 LYS 155 HG2 0.04 0.00 -0.08 -0.04 1.46 1.38 1bhyA1 LYS 155 HG3 0.03 -0.02 -0.34 -0.04 1.46 1.10 1bhyA1 LYS 155 HD2 0.02 -0.10 0.22 -0.04 1.69 1.78 1bhyA1 LYS 155 HD3 0.01 -0.00 0.04 -0.04 1.68 1.69 1bhyA1 LYS 155 HE2 0.02 0.04 0.07 -0.04 2.99 3.08 1bhyA1 LYS 155 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 1bhyA1 THR 156 H 0.16 -0.08 -0.19 -0.55 8.28 7.62 1bhyA1 THR 156 HA 0.04 0.22 0.85 -0.75 4.39 4.75 1bhyA1 THR 156 HB 0.04 0.10 -0.02 -0.04 4.32 4.39 1bhyA1 THR 156 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 1bhyA1 LEU 157 H -0.01 0.20 0.13 -0.55 8.37 8.15 1bhyA1 LEU 157 HA 0.02 -0.00 0.57 -0.75 4.35 4.19 1bhyA1 LEU 157 HB2 -0.11 0.01 0.03 -0.04 1.64 1.52 1bhyA1 LEU 157 HB3 -0.16 0.05 0.07 -0.04 1.64 1.56 1bhyA1 LEU 157 HG 0.01 0.08 -0.09 -0.04 1.64 1.60 1bhyA1 LEU 157 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 1bhyA1 LEU 157 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 1bhyA1 GLY 158 H -0.04 0.86 0.17 -0.55 8.43 8.88 1bhyA1 GLY 158 HA2 -0.12 0.03 0.24 -0.51 4.01 3.66 1bhyA1 GLY 158 HA3 -0.14 0.24 0.74 -0.51 4.01 4.35 1bhyA1 GLY 159 H 0.05 0.22 -0.41 -0.55 8.43 7.75 1bhyA1 GLY 159 HA2 0.22 0.13 0.17 -0.51 4.01 4.02 1bhyA1 GLY 159 HA3 0.05 -0.12 0.37 -0.51 4.01 3.80 1bhyA1 VAL 160 H 0.05 0.12 0.15 -0.55 8.24 8.01 1bhyA1 VAL 160 HA -0.19 0.13 0.33 -0.75 4.13 3.65 1bhyA1 VAL 160 HB -0.00 -0.13 0.15 -0.04 2.12 2.10 1bhyA1 VAL 160 HG13 -0.01 0.02 -0.19 -0.04 0.97 0.76 1bhyA1 VAL 160 HG23 0.14 0.04 0.08 -0.04 0.95 1.16 1bhyA1 CYS 161 H -0.05 0.04 -0.01 -0.55 8.50 7.94 1bhyA1 CYS 161 HA -0.06 -0.24 0.36 -0.75 4.58 3.89 1bhyA1 CYS 161 HB2 -0.04 -0.09 0.17 -0.04 2.97 2.97 1bhyA1 CYS 161 HB3 -0.03 0.15 0.17 -0.04 2.97 3.22 1bhyA1 LEU 162 H -0.11 0.48 -0.31 -0.55 8.37 7.88 1bhyA1 LEU 162 HA -0.10 -0.01 0.43 -0.75 4.35 3.92 1bhyA1 LEU 162 HB2 -0.08 -0.04 0.07 -0.04 1.64 1.55 1bhyA1 LEU 162 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.43 1bhyA1 LEU 162 HG -0.13 0.07 -0.21 -0.04 1.64 1.33 1bhyA1 LEU 162 HD13 -0.10 0.02 0.06 -0.04 0.93 0.87 1bhyA1 LEU 162 HD23 -0.13 0.02 -0.12 -0.04 0.89 0.62 1bhyA1 ASN 163 H -0.30 0.30 -0.23 -0.55 8.53 7.75 1bhyA1 ASN 163 HA -0.21 0.11 0.52 -0.75 4.76 4.43 1bhyA1 ASN 163 HB2 -1.13 0.14 -0.03 -0.04 2.88 1.83 1bhyA1 ASN 163 HB3 -0.81 -0.05 -0.11 -0.04 2.79 1.78 1bhyA1 ASN 163 HD21 -0.10 0.29 -0.39 -0.04 7.03 6.78 1bhyA1 ASN 163 HD22 -0.33 0.32 -0.30 -0.04 7.74 7.38 1bhyA1 VAL 164 H -0.26 0.66 0.07 -0.55 8.24 8.16 1bhyA1 VAL 164 HA -0.08 0.25 0.67 -0.75 4.13 4.22 1bhyA1 VAL 164 HB -0.01 -0.09 0.16 -0.04 2.12 2.14 1bhyA1 VAL 164 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.82 1bhyA1 VAL 164 HG23 -0.13 -0.06 -0.10 -0.04 0.95 0.62 1bhyA1 GLY 165 H -0.10 0.25 -0.31 -0.55 8.43 7.71 1bhyA1 GLY 165 HA2 -0.03 0.16 0.62 -0.51 4.01 4.25 1bhyA1 GLY 165 HA3 -0.05 -0.18 0.20 -0.51 4.01 3.47 1bhyA1 CYS 166 H -0.06 -0.05 0.16 -0.55 8.50 8.01 1bhyA1 CYS 166 HA -0.08 0.00 0.35 -0.75 4.58 4.09 1bhyA1 CYS 166 HB2 -0.07 0.01 0.13 -0.04 2.97 3.00 1bhyA1 CYS 166 HB3 -0.10 0.05 0.05 -0.04 2.97 2.92 1bhyA1 ILE 167 H -0.09 0.28 -0.02 -0.55 8.25 7.87 1bhyA1 ILE 167 HA -0.09 0.00 0.43 -0.75 4.18 3.77 1bhyA1 ILE 167 HB -0.09 0.18 0.20 -0.04 1.89 2.14 1bhyA1 ILE 167 HG12 -0.07 0.06 -0.01 -0.04 1.49 1.43 1bhyA1 ILE 167 HG13 -0.08 -0.06 -0.04 -0.04 1.21 0.98 1bhyA1 ILE 167 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.71 1bhyA1 ILE 167 HD13 -0.06 -0.03 -0.05 -0.04 0.88 0.71 1bhyA1 PRO 168 HA -0.09 0.03 0.55 -0.51 4.44 4.42 1bhyA1 PRO 168 HB2 -0.05 0.09 -0.00 -0.04 2.28 2.28 1bhyA1 PRO 168 HB3 -0.08 0.05 0.05 -0.04 2.02 2.00 1bhyA1 PRO 168 HG2 -0.06 0.00 -0.11 -0.04 2.03 1.83 1bhyA1 PRO 168 HG3 -0.08 0.21 -0.17 -0.04 2.03 1.95 1bhyA1 PRO 168 HD2 -0.08 -0.02 -0.42 -0.04 3.68 3.12 1bhyA1 PRO 168 HD3 -0.10 0.40 -0.01 -0.04 3.65 3.90 1bhyA1 SER 169 H -0.04 0.58 -0.14 -0.55 8.46 8.31 1bhyA1 SER 169 HA 0.01 0.05 0.28 -0.75 4.49 4.08 1bhyA1 SER 169 HB2 0.03 -0.06 -0.03 -0.04 3.95 3.84 1bhyA1 SER 169 HB3 0.00 -0.02 0.03 -0.04 3.93 3.91 1bhyA1 LYS 170 H -0.06 0.66 -0.07 -0.55 8.42 8.39 1bhyA1 LYS 170 HA 0.01 0.03 0.49 -0.75 4.32 4.09 1bhyA1 LYS 170 HB2 -0.14 0.19 0.10 -0.04 1.87 1.98 1bhyA1 LYS 170 HB3 -0.08 0.01 -0.09 -0.04 1.79 1.59 1bhyA1 LYS 170 HG2 -0.33 -0.03 -0.02 -0.04 1.46 1.05 1bhyA1 LYS 170 HG3 -0.15 0.02 0.05 -0.04 1.46 1.33 1bhyA1 LYS 170 HD2 -0.42 -0.00 -0.01 -0.04 1.69 1.23 1bhyA1 LYS 170 HD3 -1.44 -0.08 -0.02 -0.04 1.68 0.11 1bhyA1 LYS 170 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1bhyA1 LYS 170 HE3 -0.08 -0.00 -0.13 -0.04 2.99 2.73 1bhyA1 ALA 171 H -0.01 0.56 -0.12 -0.55 8.40 8.29 1bhyA1 ALA 171 HA 0.16 0.02 0.49 -0.75 4.34 4.26 1bhyA1 ALA 171 HB3 -0.09 0.02 0.15 -0.04 1.41 1.45 1bhyA1 LEU 172 H 0.07 0.50 -0.14 -0.55 8.37 8.25 1bhyA1 LEU 172 HA 0.12 0.02 0.45 -0.75 4.35 4.18 1bhyA1 LEU 172 HB2 0.03 0.25 0.21 -0.04 1.64 2.08 1bhyA1 LEU 172 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.59 1bhyA1 LEU 172 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 1bhyA1 LEU 172 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.94 1bhyA1 LEU 172 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.79 1bhyA1 LEU 173 H 0.07 0.59 0.00 -0.55 8.37 8.48 1bhyA1 LEU 173 HA 0.06 0.02 0.40 -0.75 4.35 4.07 1bhyA1 LEU 173 HB2 0.08 0.11 0.23 -0.04 1.64 2.01 1bhyA1 LEU 173 HB3 0.12 0.02 0.00 -0.04 1.64 1.74 1bhyA1 LEU 173 HG 0.14 0.20 0.05 -0.04 1.64 1.98 1bhyA1 LEU 173 HD13 0.10 -0.03 0.02 -0.04 0.93 0.97 1bhyA1 LEU 173 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 1bhyA1 HIS 174 H 0.19 0.33 -0.54 -0.55 8.41 7.85 1bhyA1 HIS 174 HA 0.05 0.03 0.53 -0.75 4.63 4.49 1bhyA1 HIS 174 HB2 0.06 0.02 0.11 -0.04 3.26 3.41 1bhyA1 HIS 174 HB3 0.07 0.13 0.11 -0.04 3.20 3.47 1bhyA1 HIS 174 HD2 0.05 -0.04 0.04 -0.04 6.97 6.97 1bhyA1 HIS 174 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 1bhyA1 ASN 175 H 0.06 0.38 -0.16 -0.55 8.53 8.27 1bhyA1 ASN 175 HA -0.17 0.04 0.53 -0.75 4.76 4.41 1bhyA1 ASN 175 HB2 -0.03 0.08 0.21 -0.04 2.88 3.10 1bhyA1 ASN 175 HB3 -0.11 -0.02 0.02 -0.04 2.79 2.65 1bhyA1 ASN 175 HD21 -0.67 -0.09 0.02 -0.04 7.03 6.24 1bhyA1 ASN 175 HD22 0.09 0.48 0.17 -0.04 7.74 8.43 1bhyA1 ALA 176 H -0.02 0.58 0.02 -0.55 8.40 8.43 1bhyA1 ALA 176 HA -0.05 0.07 0.35 -0.75 4.34 3.95 1bhyA1 ALA 176 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 1bhyA1 ALA 177 H -0.02 0.52 -0.26 -0.55 8.40 8.09 1bhyA1 ALA 177 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 1bhyA1 ALA 177 HB3 -0.00 0.02 0.07 -0.04 1.41 1.46 1bhyA1 VAL 178 H -0.21 0.44 -0.23 -0.55 8.24 7.69 1bhyA1 VAL 178 HA -0.10 -0.02 0.43 -0.75 4.13 3.69 1bhyA1 VAL 178 HB -0.18 0.09 0.12 -0.04 2.12 2.11 1bhyA1 VAL 178 HG13 -0.12 -0.02 0.02 -0.04 0.97 0.81 1bhyA1 VAL 178 HG23 -0.37 0.10 0.12 -0.04 0.95 0.75 1bhyA1 ILE 179 H -0.10 0.58 -0.12 -0.55 8.25 8.06 1bhyA1 ILE 179 HA -0.13 -0.02 0.50 -0.75 4.18 3.78 1bhyA1 ILE 179 HB -0.09 -0.03 0.12 -0.04 1.89 1.85 1bhyA1 ILE 179 HG12 -0.06 0.24 0.21 -0.04 1.49 1.83 1bhyA1 ILE 179 HG13 -0.06 0.05 -0.00 -0.04 1.21 1.16 1bhyA1 ILE 179 HG23 -0.11 0.07 0.01 -0.04 0.93 0.86 1bhyA1 ILE 179 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.67 1bhyA1 ASP 180 H -0.05 0.55 0.01 -0.55 8.40 8.36 1bhyA1 ASP 180 HA -0.11 0.04 0.42 -0.75 4.63 4.23 1bhyA1 ASP 180 HB2 0.02 0.10 0.14 -0.04 2.71 2.93 1bhyA1 ASP 180 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 1bhyA1 GLU 181 H -0.03 0.50 -0.19 -0.55 8.60 8.33 1bhyA1 GLU 181 HA 0.15 0.04 0.49 -0.75 4.29 4.22 1bhyA1 GLU 181 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1bhyA1 GLU 181 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.91 1bhyA1 GLU 181 HG2 0.18 -0.01 0.12 -0.04 2.34 2.59 1bhyA1 GLU 181 HG3 0.11 -0.02 0.03 -0.04 2.34 2.42 1bhyA1 VAL 182 H -0.09 0.56 -0.11 -0.55 8.24 8.05 1bhyA1 VAL 182 HA -0.01 -0.04 0.42 -0.75 4.13 3.74 1bhyA1 VAL 182 HB -0.26 -0.05 0.04 -0.04 2.12 1.80 1bhyA1 VAL 182 HG13 -0.29 0.05 0.03 -0.04 0.97 0.72 1bhyA1 VAL 182 HG23 -0.16 0.10 0.03 -0.04 0.95 0.89 1bhyA1 ARG 183 H -0.16 0.31 -0.46 -0.55 8.46 7.60 1bhyA1 ARG 183 HA -0.08 0.03 0.35 -0.75 4.34 3.88 1bhyA1 ARG 183 HB2 -0.51 0.12 0.14 -0.04 1.90 1.61 1bhyA1 ARG 183 HB3 -0.20 -0.08 0.07 -0.04 1.80 1.55 1bhyA1 ARG 183 HG2 -0.13 0.10 0.07 -0.04 1.67 1.67 1bhyA1 ARG 183 HG3 -0.18 -0.04 0.10 -0.04 1.67 1.51 1bhyA1 ARG 183 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.08 1bhyA1 ARG 183 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 1bhyA1 HIS 184 H -0.30 0.35 -0.14 -0.55 8.41 7.77 1bhyA1 HIS 184 HA -0.00 -0.01 0.55 -0.75 4.63 4.42 1bhyA1 HIS 184 HB2 0.01 0.13 0.27 -0.04 3.26 3.62 1bhyA1 HIS 184 HB3 0.01 -0.06 0.07 -0.04 3.20 3.17 1bhyA1 HIS 184 HD2 0.01 -0.07 -0.03 -0.04 6.97 6.83 1bhyA1 HIS 184 HE1 -0.08 -0.03 0.01 -0.04 7.75 7.61 1bhyA1 LEU 185 H 0.10 0.53 0.05 -0.55 8.37 8.51 1bhyA1 LEU 185 HA 0.07 -0.04 0.28 -0.75 4.35 3.91 1bhyA1 LEU 185 HB2 0.10 0.10 0.12 -0.04 1.64 1.92 1bhyA1 LEU 185 HB3 0.12 0.01 -0.03 -0.04 1.64 1.71 1bhyA1 LEU 185 HG 0.07 -0.04 0.07 -0.04 1.64 1.70 1bhyA1 LEU 185 HD13 0.08 0.02 0.02 -0.04 0.93 1.00 1bhyA1 LEU 185 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 1bhyA1 ALA 186 H 0.06 0.38 -0.66 -0.55 8.40 7.64 1bhyA1 ALA 186 HA 0.03 0.34 0.47 -0.75 4.34 4.43 1bhyA1 ALA 186 HB3 0.03 0.00 0.16 -0.04 1.41 1.55 1bhyA1 ALA 187 H 0.05 0.49 0.17 -0.55 8.40 8.55 1bhyA1 ALA 187 HA 0.02 0.01 0.39 -0.75 4.34 4.00 1bhyA1 ALA 187 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1bhyA1 ASN 188 H 0.04 0.25 -0.95 -0.55 8.53 7.32 1bhyA1 ASN 188 HA 0.02 0.13 0.68 -0.75 4.76 4.83 1bhyA1 ASN 188 HB2 0.03 0.05 0.08 -0.04 2.88 3.00 1bhyA1 ASN 188 HB3 0.02 -0.05 0.13 -0.04 2.79 2.85 1bhyA1 ASN 188 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1bhyA1 ASN 188 HD22 0.03 -0.02 0.00 -0.04 7.74 7.72 1bhyA1 GLY 189 H 0.01 0.78 -0.38 -0.55 8.43 8.30 1bhyA1 GLY 189 HA2 -0.00 -0.03 0.31 -0.51 4.01 3.77 1bhyA1 GLY 189 HA3 -0.00 -0.03 0.50 -0.51 4.01 3.97 1bhyA1 ILE 190 H 0.02 0.61 0.05 -0.55 8.25 8.38 1bhyA1 ILE 190 HA -0.04 0.12 0.84 -0.75 4.18 4.35 1bhyA1 ILE 190 HB 0.06 0.04 0.06 -0.04 1.89 2.02 1bhyA1 ILE 190 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.45 1bhyA1 ILE 190 HG13 0.01 0.11 -0.15 -0.04 1.21 1.13 1bhyA1 ILE 190 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.74 1bhyA1 ILE 190 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.85 1bhyA1 LYS 191 H -0.14 0.15 0.01 -0.55 8.42 7.88 1bhyA1 LYS 191 HA -0.01 0.22 1.12 -0.75 4.32 4.90 1bhyA1 LYS 191 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.78 1bhyA1 LYS 191 HB3 -0.05 0.01 -0.07 -0.04 1.79 1.64 1bhyA1 LYS 191 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 1bhyA1 LYS 191 HG3 -0.01 0.08 -0.46 -0.04 1.46 1.02 1bhyA1 LYS 191 HD2 -0.03 0.05 -0.29 -0.04 1.69 1.39 1bhyA1 LYS 191 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1bhyA1 LYS 191 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1bhyA1 LYS 191 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1bhyA1 TYR 192 H 0.12 0.31 0.17 -0.55 8.29 8.34 1bhyA1 TYR 192 HA -0.01 0.17 1.04 -0.75 4.56 5.00 1bhyA1 TYR 192 HB2 -0.02 0.02 -0.10 -0.04 3.06 2.92 1bhyA1 TYR 192 HB3 -0.02 0.11 0.04 -0.04 2.98 3.06 1bhyA1 TYR 192 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1bhyA1 TYR 192 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1bhyA1 PRO 193 HA 0.03 0.08 0.57 -0.51 4.44 4.61 1bhyA1 PRO 193 HB2 0.03 0.10 0.07 -0.04 2.28 2.44 1bhyA1 PRO 193 HB3 0.02 -0.03 0.09 -0.04 2.02 2.06 1bhyA1 PRO 193 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 1bhyA1 PRO 193 HG3 0.03 -0.01 0.05 -0.04 2.03 2.06 1bhyA1 PRO 193 HD2 0.17 0.11 0.12 -0.04 3.68 4.04 1bhyA1 PRO 193 HD3 0.08 0.12 0.22 -0.04 3.65 4.03 1bhyA1 GLU 194 H 0.01 0.01 0.13 -0.55 8.60 8.21 1bhyA1 GLU 194 HA -0.01 0.12 0.38 -0.75 4.29 4.02 1bhyA1 GLU 194 HB2 0.00 -0.10 0.11 -0.04 2.09 2.07 1bhyA1 GLU 194 HB3 -0.01 0.13 0.10 -0.04 1.99 2.17 1bhyA1 GLU 194 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1bhyA1 GLU 194 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.32 1bhyA1 PRO 195 HA -0.01 0.10 0.63 -0.51 4.44 4.65 1bhyA1 PRO 195 HB2 -0.05 0.04 -0.08 -0.04 2.28 2.15 1bhyA1 PRO 195 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 1bhyA1 PRO 195 HG2 -0.04 -0.03 -0.10 -0.04 2.03 1.82 1bhyA1 PRO 195 HG3 -0.06 0.04 0.02 -0.04 2.03 1.99 1bhyA1 PRO 195 HD2 -0.03 0.07 0.19 -0.04 3.68 3.88 1bhyA1 PRO 195 HD3 -0.04 0.17 0.17 -0.04 3.65 3.91 1bhyA1 GLU 196 H -0.01 0.11 0.14 -0.55 8.60 8.29 1bhyA1 GLU 196 HA -0.01 0.14 0.58 -0.75 4.29 4.25 1bhyA1 GLU 196 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1bhyA1 GLU 196 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 1bhyA1 GLU 196 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1bhyA1 GLU 196 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1bhyA1 LEU 197 H -0.01 0.21 0.12 -0.55 8.37 8.15 1bhyA1 LEU 197 HA -0.03 0.18 0.77 -0.75 4.35 4.52 1bhyA1 LEU 197 HB2 -0.01 0.03 0.22 -0.04 1.64 1.83 1bhyA1 LEU 197 HB3 -0.02 -0.11 -0.06 -0.04 1.64 1.41 1bhyA1 LEU 197 HG -0.03 0.12 -0.00 -0.04 1.64 1.69 1bhyA1 LEU 197 HD13 -0.03 0.01 0.06 -0.04 0.93 0.93 1bhyA1 LEU 197 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 1bhyA1 ASP 198 H -0.02 0.25 0.04 -0.55 8.40 8.13 1bhyA1 ASP 198 HA -0.00 0.25 0.88 -0.75 4.63 5.01 1bhyA1 ASP 198 HB2 -0.01 0.12 0.06 -0.04 2.71 2.85 1bhyA1 ASP 198 HB3 -0.00 -0.10 0.22 -0.04 2.70 2.78 1bhyA1 ILE 199 H -0.00 0.32 0.06 -0.55 8.25 8.09 1bhyA1 ILE 199 HA -0.00 0.09 0.44 -0.75 4.18 3.95 1bhyA1 ILE 199 HB 0.00 0.05 0.12 -0.04 1.89 2.02 1bhyA1 ILE 199 HG12 0.01 0.09 -0.28 -0.04 1.49 1.27 1bhyA1 ILE 199 HG13 0.02 0.09 -0.08 -0.04 1.21 1.20 1bhyA1 ILE 199 HG23 -0.00 0.02 -0.00 -0.04 0.93 0.90 1bhyA1 ILE 199 HD13 0.01 -0.07 0.05 -0.04 0.88 0.83 1bhyA1 ASP 200 H 0.01 0.11 -0.13 -0.55 8.40 7.84 1bhyA1 ASP 200 HA 0.01 0.17 0.44 -0.75 4.63 4.50 1bhyA1 ASP 200 HB2 0.01 -0.03 0.04 -0.04 2.71 2.68 1bhyA1 ASP 200 HB3 0.01 0.04 0.02 -0.04 2.70 2.74 1bhyA1 MET 201 H 0.01 0.07 -0.32 -0.55 8.47 7.68 1bhyA1 MET 201 HA 0.03 0.12 0.52 -0.75 4.52 4.44 1bhyA1 MET 201 HB2 0.01 0.10 0.04 -0.04 2.15 2.26 1bhyA1 MET 201 HB3 0.02 0.02 0.03 -0.04 2.03 2.06 1bhyA1 MET 201 HG2 0.01 0.03 -0.02 -0.04 2.63 2.60 1bhyA1 MET 201 HG3 0.01 -0.10 0.01 -0.04 2.56 2.44 1bhyA1 MET 201 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 1bhyA1 LEU 202 H 0.02 0.42 -0.02 -0.55 8.37 8.24 1bhyA1 LEU 202 HA 0.05 0.07 0.50 -0.75 4.35 4.22 1bhyA1 LEU 202 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 1bhyA1 LEU 202 HB3 0.01 -0.01 0.22 -0.04 1.64 1.81 1bhyA1 LEU 202 HG 0.05 -0.01 -0.10 -0.04 1.64 1.54 1bhyA1 LEU 202 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.93 1bhyA1 LEU 202 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 1bhyA1 ARG 203 H 0.03 0.54 0.02 -0.55 8.46 8.50 1bhyA1 ARG 203 HA 0.03 0.03 0.36 -0.75 4.34 3.99 1bhyA1 ARG 203 HB2 0.02 0.22 0.23 -0.04 1.90 2.33 1bhyA1 ARG 203 HB3 0.02 0.09 0.16 -0.04 1.80 2.03 1bhyA1 ARG 203 HG2 0.01 -0.11 -0.12 -0.04 1.67 1.40 1bhyA1 ARG 203 HG3 0.01 0.03 0.10 -0.04 1.67 1.77 1bhyA1 ARG 203 HD2 0.01 -0.12 0.02 -0.04 3.22 3.09 1bhyA1 ARG 203 HD3 0.01 0.04 0.06 -0.04 3.22 3.29 1bhyA1 ALA 204 H 0.04 0.41 -0.34 -0.55 8.40 7.95 1bhyA1 ALA 204 HA 0.00 0.01 0.47 -0.75 4.34 4.07 1bhyA1 ALA 204 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1bhyA1 TYR 205 H 0.15 0.54 -0.36 -0.55 8.29 8.08 1bhyA1 TYR 205 HA -0.01 0.01 0.45 -0.75 4.56 4.25 1bhyA1 TYR 205 HB2 -0.00 -0.05 0.13 -0.04 3.06 3.10 1bhyA1 TYR 205 HB3 -0.01 0.17 0.28 -0.04 2.98 3.38 1bhyA1 TYR 205 HD2 -0.00 0.04 0.00 -0.04 7.15 7.14 1bhyA1 TYR 205 HE2 0.01 -0.00 -0.14 -0.04 6.85 6.67 1bhyA1 LYS 206 H 0.03 0.58 -0.02 -0.55 8.42 8.46 1bhyA1 LYS 206 HA -0.54 -0.03 0.47 -0.75 4.32 3.46 1bhyA1 LYS 206 HB2 -0.07 -0.04 0.11 -0.04 1.87 1.83 1bhyA1 LYS 206 HB3 -0.02 0.16 0.18 -0.04 1.79 2.07 1bhyA1 LYS 206 HG2 -0.08 0.08 -0.13 -0.04 1.46 1.29 1bhyA1 LYS 206 HG3 -0.10 -0.16 -0.09 -0.04 1.46 1.07 1bhyA1 LYS 206 HD2 -0.03 -0.08 0.03 -0.04 1.69 1.57 1bhyA1 LYS 206 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1bhyA1 LYS 206 HE2 -0.00 0.22 0.10 -0.04 2.99 3.27 1bhyA1 LYS 206 HE3 -0.02 0.09 0.15 -0.04 2.99 3.17 1bhyA1 ASP 207 H -0.07 0.75 0.02 -0.55 8.40 8.56 1bhyA1 ASP 207 HA -0.08 -0.06 0.39 -0.75 4.63 4.13 1bhyA1 ASP 207 HB2 -0.03 0.13 0.16 -0.04 2.71 2.93 1bhyA1 ASP 207 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.61 1bhyA1 GLY 208 H -0.11 0.35 -0.71 -0.55 8.43 7.41 1bhyA1 GLY 208 HA2 -0.05 -0.05 0.39 -0.51 4.01 3.80 1bhyA1 GLY 208 HA3 -0.06 0.07 0.32 -0.51 4.01 3.83 1bhyA1 VAL 209 H -0.28 0.45 0.05 -0.55 8.24 7.91 1bhyA1 VAL 209 HA -0.11 0.02 0.48 -0.75 4.13 3.77 1bhyA1 VAL 209 HB -0.13 -0.07 0.10 -0.04 2.12 1.98 1bhyA1 VAL 209 HG13 -0.31 0.04 0.06 -0.04 0.97 0.73 1bhyA1 VAL 209 HG23 -0.29 0.01 0.12 -0.04 0.95 0.75 1bhyA1 VAL 210 H -0.16 0.56 -0.00 -0.55 8.24 8.09 1bhyA1 VAL 210 HA -0.10 -0.05 0.21 -0.75 4.13 3.44 1bhyA1 VAL 210 HB -0.10 0.12 0.13 -0.04 2.12 2.23 1bhyA1 VAL 210 HG13 -0.09 -0.03 -0.25 -0.04 0.97 0.56 1bhyA1 VAL 210 HG23 -0.12 0.05 0.07 -0.04 0.95 0.91 1bhyA1 SER 211 H -0.07 0.76 -0.00 -0.55 8.46 8.60 1bhyA1 SER 211 HA -0.04 -0.07 0.48 -0.75 4.49 4.11 1bhyA1 SER 211 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.91 1bhyA1 SER 211 HB3 -0.04 0.13 0.17 -0.04 3.93 4.14 1bhyA1 ARG 212 H -0.06 0.51 -0.29 -0.55 8.46 8.07 1bhyA1 ARG 212 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1bhyA1 ARG 212 HB2 -0.03 -0.02 0.17 -0.04 1.90 1.98 1bhyA1 ARG 212 HB3 -0.05 0.29 0.33 -0.04 1.80 2.33 1bhyA1 ARG 212 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.58 1bhyA1 ARG 212 HG3 -0.03 -0.06 -0.31 -0.04 1.67 1.23 1bhyA1 ARG 212 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1bhyA1 ARG 212 HD3 -0.01 0.03 0.04 -0.04 3.22 3.23 1bhyA1 LEU 213 H -0.06 0.63 -0.08 -0.55 8.37 8.32 1bhyA1 LEU 213 HA -0.04 -0.01 0.44 -0.75 4.35 3.98 1bhyA1 LEU 213 HB2 -0.07 0.25 0.19 -0.04 1.64 1.97 1bhyA1 LEU 213 HB3 -0.08 -0.11 -0.05 -0.04 1.64 1.36 1bhyA1 LEU 213 HG -0.05 0.07 0.01 -0.04 1.64 1.63 1bhyA1 LEU 213 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 1bhyA1 LEU 213 HD23 -0.04 -0.02 0.00 -0.04 0.89 0.80 1bhyA1 THR 214 H -0.06 0.79 0.08 -0.55 8.28 8.53 1bhyA1 THR 214 HA -0.09 -0.04 0.37 -0.75 4.39 3.89 1bhyA1 THR 214 HB -0.03 -0.11 0.07 -0.04 4.32 4.21 1bhyA1 THR 214 HG23 -0.07 0.06 -0.01 -0.04 1.22 1.16 1bhyA1 GLY 215 H -0.04 0.83 -0.23 -0.55 8.43 8.45 1bhyA1 GLY 215 HA2 -0.02 -0.03 0.43 -0.51 4.01 3.88 1bhyA1 GLY 215 HA3 -0.02 0.10 0.34 -0.51 4.01 3.92 1bhyA1 GLY 216 H -0.03 0.49 -0.14 -0.55 8.43 8.20 1bhyA1 GLY 216 HA2 -0.01 0.01 0.41 -0.51 4.01 3.90 1bhyA1 GLY 216 HA3 -0.01 0.05 0.32 -0.51 4.01 3.86 1bhyA1 LEU 217 H -0.05 0.55 -0.06 -0.55 8.37 8.26 1bhyA1 LEU 217 HA 0.04 0.03 0.35 -0.75 4.35 4.02 1bhyA1 LEU 217 HB2 -0.13 0.12 0.17 -0.04 1.64 1.75 1bhyA1 LEU 217 HB3 -0.12 -0.05 -0.04 -0.04 1.64 1.39 1bhyA1 LEU 217 HG -0.80 -0.01 -0.05 -0.04 1.64 0.74 1bhyA1 LEU 217 HD13 -0.21 0.03 -0.06 -0.04 0.93 0.65 1bhyA1 LEU 217 HD23 -0.52 -0.05 -0.29 -0.04 0.89 -0.01 1bhyA1 ALA 218 H -0.02 0.52 -0.08 -0.55 8.40 8.28 1bhyA1 ALA 218 HA 0.03 -0.05 0.38 -0.75 4.34 3.94 1bhyA1 ALA 218 HB3 -0.00 0.10 0.17 -0.04 1.41 1.64 1bhyA1 GLY 219 H -0.01 0.48 -0.15 -0.55 8.43 8.20 1bhyA1 GLY 219 HA2 -0.02 -0.02 0.44 -0.51 4.01 3.90 1bhyA1 GLY 219 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 1bhyA1 MET 220 H -0.01 0.64 -0.15 -0.55 8.47 8.40 1bhyA1 MET 220 HA -0.12 -0.01 0.42 -0.75 4.52 4.05 1bhyA1 MET 220 HB2 0.10 0.04 0.23 -0.04 2.15 2.48 1bhyA1 MET 220 HB3 -0.33 -0.06 -0.04 -0.04 2.03 1.56 1bhyA1 MET 220 HG2 -0.05 -0.02 0.03 -0.04 2.63 2.55 1bhyA1 MET 220 HG3 0.01 0.06 0.01 -0.04 2.56 2.59 1bhyA1 MET 220 HE3 0.32 -0.02 -0.09 -0.04 2.10 2.28 1bhyA1 ALA 221 H -0.02 0.59 -0.06 -0.55 8.40 8.36 1bhyA1 ALA 221 HA -0.33 0.00 0.39 -0.75 4.34 3.65 1bhyA1 ALA 221 HB3 0.11 0.01 0.03 -0.04 1.41 1.53 1bhyA1 LYS 222 H -0.05 0.60 -0.05 -0.55 8.42 8.37 1bhyA1 LYS 222 HA -0.03 0.02 0.42 -0.75 4.32 3.99 1bhyA1 LYS 222 HB2 -0.02 0.09 0.20 -0.04 1.87 2.10 1bhyA1 LYS 222 HB3 -0.03 0.04 0.20 -0.04 1.79 1.96 1bhyA1 LYS 222 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 1bhyA1 LYS 222 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1bhyA1 LYS 222 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.65 1bhyA1 LYS 222 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1bhyA1 LYS 222 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1bhyA1 LYS 222 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1bhyA1 SER 223 H -0.08 0.55 0.00 -0.55 8.46 8.39 1bhyA1 SER 223 HA -0.05 -0.02 0.39 -0.75 4.49 4.05 1bhyA1 SER 223 HB2 -0.06 -0.09 0.11 -0.04 3.95 3.88 1bhyA1 SER 223 HB3 -0.09 0.13 0.19 -0.04 3.93 4.11 1bhyA1 ARG 224 H -0.20 0.37 -0.37 -0.55 8.46 7.71 1bhyA1 ARG 224 HA -0.11 0.07 0.56 -0.75 4.34 4.11 1bhyA1 ARG 224 HB2 -0.43 0.01 0.14 -0.04 1.90 1.58 1bhyA1 ARG 224 HB3 -0.18 -0.06 0.08 -0.04 1.80 1.60 1bhyA1 ARG 224 HG2 -0.15 0.02 0.02 -0.04 1.67 1.52 1bhyA1 ARG 224 HG3 -0.30 0.00 0.00 -0.04 1.67 1.34 1bhyA1 ARG 224 HD2 -0.92 -0.09 -0.01 -0.04 3.22 2.16 1bhyA1 ARG 224 HD3 -0.17 0.01 0.09 -0.04 3.22 3.10 1bhyA1 LYS 225 H -0.06 0.69 -0.44 -0.55 8.42 8.06 1bhyA1 LYS 225 HA -0.01 -0.00 0.36 -0.75 4.32 3.91 1bhyA1 LYS 225 HB2 -0.01 0.12 -0.39 -0.04 1.87 1.55 1bhyA1 LYS 225 HB3 0.01 -0.09 0.33 -0.04 1.79 2.00 1bhyA1 LYS 225 HG2 0.01 -0.08 0.05 -0.04 1.46 1.39 1bhyA1 LYS 225 HG3 -0.00 -0.04 0.08 -0.04 1.46 1.47 1bhyA1 LYS 225 HD2 -0.03 0.17 -0.13 -0.04 1.69 1.66 1bhyA1 LYS 225 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 1bhyA1 LYS 225 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1bhyA1 LYS 225 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 1bhyA1 VAL 226 H -0.04 0.51 -0.14 -0.55 8.24 8.02 1bhyA1 VAL 226 HA 0.03 0.20 0.72 -0.75 4.13 4.32 1bhyA1 VAL 226 HB 0.05 -0.13 -0.02 -0.04 2.12 1.97 1bhyA1 VAL 226 HG13 0.08 -0.04 -0.33 -0.04 0.97 0.64 1bhyA1 VAL 226 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 1bhyA1 ASP 227 H -0.03 0.45 0.31 -0.55 8.40 8.58 1bhyA1 ASP 227 HA 0.03 0.25 0.90 -0.75 4.63 5.06 1bhyA1 ASP 227 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 1bhyA1 ASP 227 HB3 0.06 0.02 -0.13 -0.04 2.70 2.61 1bhyA1 VAL 228 H 0.02 0.18 0.11 -0.55 8.24 8.00 1bhyA1 VAL 228 HA -0.01 0.10 0.79 -0.75 4.13 4.26 1bhyA1 VAL 228 HB 0.02 0.01 0.08 -0.04 2.12 2.19 1bhyA1 VAL 228 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1bhyA1 VAL 228 HG23 0.05 0.00 -0.09 -0.04 0.95 0.86 1bhyA1 ILE 229 H -0.04 0.91 0.36 -0.55 8.25 8.93 1bhyA1 ILE 229 HA 0.00 0.14 0.72 -0.75 4.18 4.29 1bhyA1 ILE 229 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1bhyA1 ILE 229 HG12 0.04 0.01 -0.13 -0.04 1.49 1.38 1bhyA1 ILE 229 HG13 0.00 0.03 -0.34 -0.04 1.21 0.86 1bhyA1 ILE 229 HG23 -0.01 -0.02 -0.34 -0.04 0.93 0.52 1bhyA1 ILE 229 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 1bhyA1 GLN 230 H -0.01 0.16 0.02 -0.55 8.47 8.10 1bhyA1 GLN 230 HA -0.03 0.41 0.69 -0.75 4.36 4.67 1bhyA1 GLN 230 HB2 -0.00 -0.02 -0.02 -0.04 2.15 2.07 1bhyA1 GLN 230 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.12 1bhyA1 GLN 230 HG2 -0.02 -0.07 -0.43 -0.04 2.40 1.84 1bhyA1 GLN 230 HG3 -0.03 0.08 -0.45 -0.04 2.39 1.96 1bhyA1 GLN 230 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 1bhyA1 GLN 230 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1bhyA1 GLY 231 H -0.08 0.35 -0.20 -0.55 8.43 7.95 1bhyA1 GLY 231 HA2 -0.06 0.06 0.24 -0.51 4.01 3.74 1bhyA1 GLY 231 HA3 -0.05 0.05 -0.08 -0.51 4.01 3.43 1bhyA1 ASP 232 H -0.07 0.53 0.02 -0.55 8.40 8.33 1bhyA1 ASP 232 HA -0.13 -0.05 0.57 -0.75 4.63 4.26 1bhyA1 ASP 232 HB2 -0.12 -0.04 0.05 -0.04 2.71 2.56 1bhyA1 ASP 232 HB3 -0.07 0.11 0.16 -0.04 2.70 2.85 1bhyA1 GLY 233 H -0.13 0.08 0.12 -0.55 8.43 7.95 1bhyA1 GLY 233 HA2 -0.10 0.23 0.76 -0.51 4.01 4.39 1bhyA1 GLY 233 HA3 -0.15 -0.06 0.18 -0.51 4.01 3.46 1bhyA1 GLN 234 H -0.11 0.54 0.21 -0.55 8.47 8.56 1bhyA1 GLN 234 HA -0.12 0.20 0.62 -0.75 4.36 4.31 1bhyA1 GLN 234 HB2 -0.05 -0.04 -0.33 -0.04 2.15 1.69 1bhyA1 GLN 234 HB3 -0.02 0.02 -0.01 -0.04 2.02 1.96 1bhyA1 GLN 234 HG2 -0.01 -0.03 -0.11 -0.04 2.40 2.21 1bhyA1 GLN 234 HG3 -0.00 -0.00 -0.24 -0.04 2.39 2.10 1bhyA1 GLN 234 HE21 -0.03 0.29 -0.23 -0.04 6.97 6.97 1bhyA1 GLN 234 HE22 -0.00 -0.11 -0.26 -0.04 7.69 7.27 1bhyA1 PHE 235 H 0.03 0.54 0.21 -0.55 8.34 8.57 1bhyA1 PHE 235 HA 0.10 0.06 0.59 -0.75 4.62 4.62 1bhyA1 PHE 235 HB2 0.03 0.42 0.07 -0.04 3.15 3.63 1bhyA1 PHE 235 HB3 0.06 -0.05 -0.29 -0.04 3.06 2.74 1bhyA1 PHE 235 HD2 0.11 0.05 -0.21 -0.04 7.28 7.19 1bhyA1 PHE 235 HE2 -0.05 -0.01 -0.14 -0.04 7.38 7.14 1bhyA1 PHE 235 HZ -0.21 -0.03 -0.12 -0.04 7.32 6.92 1bhyA1 LEU 236 H 0.26 1.22 0.51 -0.55 8.37 9.82 1bhyA1 LEU 236 HA 0.10 0.07 0.63 -0.75 4.35 4.40 1bhyA1 LEU 236 HB2 0.17 -0.02 -0.18 -0.04 1.64 1.57 1bhyA1 LEU 236 HB3 0.18 -0.05 -0.01 -0.04 1.64 1.72 1bhyA1 LEU 236 HG 0.03 -0.02 -0.09 -0.04 1.64 1.53 1bhyA1 LEU 236 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1bhyA1 LEU 236 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1bhyA1 ASP 237 H 0.22 0.37 0.37 -0.55 8.40 8.81 1bhyA1 ASP 237 HA 0.09 0.52 0.60 -0.75 4.63 5.08 1bhyA1 ASP 237 HB2 0.10 0.03 0.14 -0.04 2.71 2.94 1bhyA1 ASP 237 HB3 0.09 0.13 0.06 -0.04 2.70 2.94 1bhyA1 PRO 238 HA -0.05 -0.00 0.44 -0.51 4.44 4.31 1bhyA1 PRO 238 HB2 0.21 0.02 0.05 -0.04 2.28 2.51 1bhyA1 PRO 238 HB3 0.07 0.19 0.22 -0.04 2.02 2.46 1bhyA1 PRO 238 HG2 0.12 -0.02 0.06 -0.04 2.03 2.15 1bhyA1 PRO 238 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 1bhyA1 PRO 238 HD2 0.06 0.07 0.30 -0.04 3.68 4.08 1bhyA1 PRO 238 HD3 0.02 0.19 0.18 -0.04 3.65 4.01 1bhyA1 HIS 239 H -0.05 -0.01 -0.61 -0.55 8.41 7.19 1bhyA1 HIS 239 HA -1.11 0.30 0.89 -0.75 4.63 3.95 1bhyA1 HIS 239 HB2 -0.36 -0.09 -0.01 -0.04 3.26 2.75 1bhyA1 HIS 239 HB3 -0.61 -0.03 0.22 -0.04 3.20 2.74 1bhyA1 HIS 239 HD2 -0.06 -0.13 -0.23 -0.04 6.97 6.51 1bhyA1 HIS 239 HE1 -0.23 -0.00 0.15 -0.04 7.75 7.62 1bhyA1 HIS 240 H -0.11 0.84 0.33 -0.55 8.41 8.93 1bhyA1 HIS 240 HA -0.14 0.38 1.25 -0.75 4.63 5.36 1bhyA1 HIS 240 HB2 0.02 -0.13 0.07 -0.04 3.26 3.19 1bhyA1 HIS 240 HB3 0.02 0.05 -0.10 -0.04 3.20 3.13 1bhyA1 HIS 240 HD2 -0.02 0.06 -0.24 -0.04 6.97 6.72 1bhyA1 HIS 240 HE1 -0.05 -0.00 -0.10 -0.04 7.75 7.55 1bhyA1 LEU 241 H 0.21 0.88 0.35 -0.55 8.37 9.26 1bhyA1 LEU 241 HA 0.07 0.14 0.84 -0.75 4.35 4.64 1bhyA1 LEU 241 HB2 0.24 0.05 -0.03 -0.04 1.64 1.86 1bhyA1 LEU 241 HB3 0.05 -0.06 -0.11 -0.04 1.64 1.48 1bhyA1 LEU 241 HG -0.19 -0.07 -0.20 -0.04 1.64 1.13 1bhyA1 LEU 241 HD13 -0.64 0.05 -0.33 -0.04 0.93 -0.02 1bhyA1 LEU 241 HD23 -0.16 -0.01 -0.22 -0.04 0.89 0.46 1bhyA1 GLU 242 H 0.01 1.11 0.37 -0.55 8.60 9.54 1bhyA1 GLU 242 HA 0.03 0.18 0.89 -0.75 4.29 4.64 1bhyA1 GLU 242 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.05 1bhyA1 GLU 242 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1bhyA1 GLU 242 HG2 -0.00 -0.07 -0.32 -0.04 2.34 1.91 1bhyA1 GLU 242 HG3 0.00 0.04 -0.13 -0.04 2.34 2.21 1bhyA1 VAL 243 H 0.01 1.01 0.26 -0.55 8.24 8.98 1bhyA1 VAL 243 HA -0.04 0.29 0.90 -0.75 4.13 4.52 1bhyA1 VAL 243 HB 0.00 -0.10 0.08 -0.04 2.12 2.07 1bhyA1 VAL 243 HG13 -0.03 -0.01 -0.54 -0.04 0.97 0.35 1bhyA1 VAL 243 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 1bhyA1 SER 244 H -0.04 0.44 0.10 -0.55 8.46 8.41 1bhyA1 SER 244 HA -0.02 0.11 0.67 -0.75 4.49 4.50 1bhyA1 SER 244 HB2 -0.03 -0.09 0.22 -0.04 3.95 4.00 1bhyA1 SER 244 HB3 -0.02 0.03 0.07 -0.04 3.93 3.96 1bhyA1 LEU 245 H -0.01 0.26 0.23 -0.55 8.37 8.30 1bhyA1 LEU 245 HA -0.02 0.10 0.43 -0.75 4.35 4.11 1bhyA1 LEU 245 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.55 1bhyA1 LEU 245 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1bhyA1 LEU 245 HG -0.00 -0.03 -0.18 -0.04 1.64 1.39 1bhyA1 LEU 245 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1bhyA1 LEU 245 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 1bhyA1 THR 246 H -0.02 0.50 0.25 -0.55 8.28 8.47 1bhyA1 THR 246 HA -0.01 0.07 0.93 -0.75 4.39 4.62 1bhyA1 THR 246 HB -0.05 -0.15 -0.18 -0.04 4.32 3.90 1bhyA1 THR 246 HG23 -0.03 0.02 -0.39 -0.04 1.22 0.78 1bhyA1 ALA 247 H 0.00 1.60 0.52 -0.55 8.40 9.97 1bhyA1 ALA 247 HA 0.01 0.17 0.87 -0.75 4.34 4.63 1bhyA1 ALA 247 HB3 0.00 0.01 0.01 -0.04 1.41 1.38 1bhyA1 GLY 248 H 0.01 0.34 0.24 -0.55 8.43 8.48 1bhyA1 GLY 248 HA2 0.00 0.05 0.37 -0.51 4.01 3.93 1bhyA1 GLY 248 HA3 0.01 0.23 0.71 -0.51 4.01 4.45 1bhyA1 ASP 249 H -0.00 0.06 0.25 -0.55 8.40 8.15 1bhyA1 ASP 249 HA 0.02 0.16 0.81 -0.75 4.63 4.86 1bhyA1 ASP 249 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 1bhyA1 ASP 249 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1bhyA1 ALA 250 H -0.02 0.04 0.20 -0.55 8.40 8.07 1bhyA1 ALA 250 HA -0.01 0.17 0.84 -0.75 4.34 4.58 1bhyA1 ALA 250 HB3 -0.04 0.06 0.07 -0.04 1.41 1.46 1bhyA1 TYR 251 H 0.05 0.20 0.11 -0.55 8.29 8.10 1bhyA1 TYR 251 HA -0.37 -0.10 0.28 -0.75 4.56 3.62 1bhyA1 TYR 251 HB2 -0.08 0.03 0.06 -0.04 3.06 3.03 1bhyA1 TYR 251 HB3 -0.13 0.11 0.03 -0.04 2.98 2.94 1bhyA1 TYR 251 HD2 -0.05 0.09 -0.24 -0.04 7.15 6.91 1bhyA1 TYR 251 HE2 0.08 -0.05 -0.14 -0.04 6.85 6.70 1bhyA1 GLU 252 H -3.00 0.04 0.07 -0.55 8.60 5.17 1bhyA1 GLU 252 HA -1.32 -0.04 0.31 -0.75 4.29 2.49 1bhyA1 GLU 252 HB2 -0.18 0.36 0.11 -0.04 2.09 2.34 1bhyA1 GLU 252 HB3 -0.17 0.01 0.11 -0.04 1.99 1.90 1bhyA1 GLU 252 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.23 1bhyA1 GLU 252 HG3 -0.15 -0.13 -0.20 -0.04 2.34 1.82 1bhyA1 GLN 253 H -0.37 0.78 -0.41 -0.55 8.47 7.92 1bhyA1 GLN 253 HA -0.08 0.30 1.25 -0.75 4.36 5.07 1bhyA1 GLN 253 HB2 -0.07 -0.00 0.02 -0.04 2.15 2.06 1bhyA1 GLN 253 HB3 -0.05 -0.13 0.24 -0.04 2.02 2.04 1bhyA1 GLN 253 HG2 -0.03 0.06 0.06 -0.04 2.40 2.45 1bhyA1 GLN 253 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.30 1bhyA1 GLN 253 HE21 -0.00 0.03 -0.25 -0.04 6.97 6.71 1bhyA1 GLN 253 HE22 -0.01 -0.11 -0.39 -0.04 7.69 7.14 1bhyA1 ALA 254 H 0.10 0.25 -0.09 -0.55 8.40 8.12 1bhyA1 ALA 254 HA 0.05 0.14 0.73 -0.75 4.34 4.51 1bhyA1 ALA 254 HB3 0.20 -0.06 -0.14 -0.04 1.41 1.36 1bhyA1 ALA 255 H 0.02 1.29 0.43 -0.55 8.40 9.59 1bhyA1 ALA 255 HA 0.01 0.20 0.92 -0.75 4.34 4.71 1bhyA1 ALA 255 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 1bhyA1 PRO 256 HA -0.02 0.27 0.73 -0.51 4.44 4.92 1bhyA1 PRO 256 HB2 -0.01 -0.03 0.05 -0.04 2.28 2.24 1bhyA1 PRO 256 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 1bhyA1 PRO 256 HG2 -0.01 0.03 0.15 -0.04 2.03 2.16 1bhyA1 PRO 256 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 1bhyA1 PRO 256 HD2 -0.00 0.10 0.26 -0.04 3.68 3.99 1bhyA1 PRO 256 HD3 -0.01 0.16 0.20 -0.04 3.65 3.97 1bhyA1 THR 257 H -0.01 0.46 0.10 -0.55 8.28 8.28 1bhyA1 THR 257 HA -0.00 0.07 0.39 -0.75 4.39 4.09 1bhyA1 THR 257 HB -0.01 0.08 -0.17 -0.04 4.32 4.18 1bhyA1 THR 257 HG23 -0.00 -0.21 -0.09 -0.04 1.22 0.88 1bhyA1 GLY 258 H -0.01 0.16 -0.44 -0.55 8.43 7.59 1bhyA1 GLY 258 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.75 1bhyA1 GLY 258 HA3 -0.00 0.12 0.56 -0.51 4.01 4.18 1bhyA1 GLU 259 H -0.00 0.07 -0.89 -0.55 8.60 7.23 1bhyA1 GLU 259 HA -0.00 0.10 0.42 -0.75 4.29 4.05 1bhyA1 GLU 259 HB2 -0.00 0.04 0.00 -0.04 2.09 2.09 1bhyA1 GLU 259 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.84 1bhyA1 GLU 259 HG2 -0.00 0.02 0.05 -0.04 2.34 2.37 1bhyA1 GLU 259 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1bhyA1 LYS 260 H -0.00 0.23 0.17 -0.55 8.42 8.27 1bhyA1 LYS 260 HA -0.00 0.09 0.95 -0.75 4.32 4.60 1bhyA1 LYS 260 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.80 1bhyA1 LYS 260 HB3 -0.00 0.02 -0.16 -0.04 1.79 1.61 1bhyA1 LYS 260 HG2 -0.01 -0.07 -0.11 -0.04 1.46 1.23 1bhyA1 LYS 260 HG3 -0.01 0.15 -0.65 -0.04 1.46 0.90 1bhyA1 LYS 260 HD2 -0.01 0.07 -0.09 -0.04 1.69 1.62 1bhyA1 LYS 260 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 1bhyA1 LYS 260 HE2 -0.00 -0.01 -0.11 -0.04 2.99 2.82 1bhyA1 LYS 260 HE3 -0.01 -0.03 -0.11 -0.04 2.99 2.80 1bhyA1 LYS 261 H 0.01 0.53 0.25 -0.55 8.42 8.65 1bhyA1 LYS 261 HA 0.01 0.17 0.87 -0.75 4.32 4.62 1bhyA1 LYS 261 HB2 0.02 -0.02 -0.06 -0.04 1.87 1.76 1bhyA1 LYS 261 HB3 0.03 -0.05 -0.05 -0.04 1.79 1.68 1bhyA1 LYS 261 HG2 0.06 0.01 -0.38 -0.04 1.46 1.11 1bhyA1 LYS 261 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.11 1bhyA1 LYS 261 HD2 0.03 0.02 -0.04 -0.04 1.69 1.65 1bhyA1 LYS 261 HD3 0.04 -0.02 -0.11 -0.04 1.68 1.54 1bhyA1 LYS 261 HE2 0.09 -0.02 -0.16 -0.04 2.99 2.86 1bhyA1 LYS 261 HE3 0.06 0.04 -0.25 -0.04 2.99 2.80 1bhyA1 ILE 262 H 0.03 0.80 0.03 -0.55 8.25 8.56 1bhyA1 ILE 262 HA 0.05 0.22 1.11 -0.75 4.18 4.80 1bhyA1 ILE 262 HB -0.00 0.03 0.33 -0.04 1.89 2.20 1bhyA1 ILE 262 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.45 1bhyA1 ILE 262 HG13 -0.05 -0.03 -0.00 -0.04 1.21 1.08 1bhyA1 ILE 262 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 1bhyA1 ILE 262 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 1bhyA1 VAL 263 H 0.12 0.70 0.29 -0.55 8.24 8.80 1bhyA1 VAL 263 HA 0.17 0.18 1.03 -0.75 4.13 4.76 1bhyA1 VAL 263 HB 0.17 -0.08 -0.03 -0.04 2.12 2.13 1bhyA1 VAL 263 HG13 0.38 0.01 -0.21 -0.04 0.97 1.11 1bhyA1 VAL 263 HG23 0.13 -0.01 -0.26 -0.04 0.95 0.76 1bhyA1 ALA 264 H 0.18 1.02 0.55 -0.55 8.40 9.60 1bhyA1 ALA 264 HA -0.20 0.35 1.15 -0.75 4.34 4.89 1bhyA1 ALA 264 HB3 0.10 -0.03 0.08 -0.04 1.41 1.52 1bhyA1 PHE 265 H -0.60 0.53 0.24 -0.55 8.34 7.95 1bhyA1 PHE 265 HA 0.13 0.53 0.92 -0.75 4.62 5.45 1bhyA1 PHE 265 HB2 0.09 0.35 -0.20 -0.04 3.15 3.35 1bhyA1 PHE 265 HB3 0.10 -0.14 -0.38 -0.04 3.06 2.60 1bhyA1 PHE 265 HD2 0.06 0.05 -0.60 -0.04 7.28 6.75 1bhyA1 PHE 265 HE2 -0.05 0.05 -0.22 -0.04 7.38 7.12 1bhyA1 PHE 265 HZ 0.08 -0.03 -0.31 -0.04 7.32 7.02 1bhyA1 LYS 266 H 0.26 0.44 0.48 -0.55 8.42 9.05 1bhyA1 LYS 266 HA 0.23 -0.05 0.49 -0.75 4.32 4.24 1bhyA1 LYS 266 HB2 0.17 0.20 0.48 -0.04 1.87 2.68 1bhyA1 LYS 266 HB3 0.16 -0.03 0.14 -0.04 1.79 2.02 1bhyA1 LYS 266 HG2 0.09 -0.05 0.19 -0.04 1.46 1.66 1bhyA1 LYS 266 HG3 0.08 -0.03 0.11 -0.04 1.46 1.59 1bhyA1 LYS 266 HD2 0.09 -0.01 -0.00 -0.04 1.69 1.72 1bhyA1 LYS 266 HD3 0.12 0.14 0.00 -0.04 1.68 1.90 1bhyA1 LYS 266 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 1bhyA1 LYS 266 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1bhyA1 ASN 267 H 0.23 0.94 0.43 -0.55 8.53 9.59 1bhyA1 ASN 267 HA 0.12 0.33 0.97 -0.75 4.76 5.42 1bhyA1 ASN 267 HB2 0.11 -0.02 0.15 -0.04 2.88 3.07 1bhyA1 ASN 267 HB3 0.14 -0.08 0.00 -0.04 2.79 2.81 1bhyA1 ASN 267 HD21 0.11 0.03 0.06 -0.04 7.03 7.20 1bhyA1 ASN 267 HD22 0.11 0.01 0.06 -0.04 7.74 7.88 1bhyA1 CYS 268 H -0.27 0.60 0.39 -0.55 8.50 8.67 1bhyA1 CYS 268 HA -0.38 0.16 1.03 -0.75 4.58 4.64 1bhyA1 CYS 268 HB2 -2.19 0.06 -0.16 -0.04 2.97 0.63 1bhyA1 CYS 268 HB3 -0.75 -0.02 0.06 -0.04 2.97 2.22 1bhyA1 ILE 269 H -0.12 0.51 0.17 -0.55 8.25 8.26 1bhyA1 ILE 269 HA 0.05 0.30 0.96 -0.75 4.18 4.74 1bhyA1 ILE 269 HB -0.06 -0.11 0.06 -0.04 1.89 1.74 1bhyA1 ILE 269 HG12 0.08 0.09 -0.25 -0.04 1.49 1.37 1bhyA1 ILE 269 HG13 0.01 -0.03 -0.29 -0.04 1.21 0.86 1bhyA1 ILE 269 HG23 -0.05 -0.02 -0.31 -0.04 0.93 0.51 1bhyA1 ILE 269 HD13 -0.09 0.01 -0.26 -0.04 0.88 0.49 1bhyA1 ILE 270 H -0.01 1.00 0.35 -0.55 8.25 9.05 1bhyA1 ILE 270 HA -0.03 0.03 0.60 -0.75 4.18 4.02 1bhyA1 ILE 270 HB 0.01 0.02 0.22 -0.04 1.89 2.11 1bhyA1 ILE 270 HG12 0.22 -0.01 0.02 -0.04 1.49 1.67 1bhyA1 ILE 270 HG13 0.11 0.09 -0.00 -0.04 1.21 1.37 1bhyA1 ILE 270 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1bhyA1 ILE 270 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1bhyA1 ALA 271 H -0.05 0.59 0.30 -0.55 8.40 8.68 1bhyA1 ALA 271 HA -0.04 0.18 0.75 -0.75 4.34 4.48 1bhyA1 ALA 271 HB3 -0.07 -0.02 -0.04 -0.04 1.41 1.25 1bhyA1 ALA 272 H -0.03 0.18 0.07 -0.55 8.40 8.07 1bhyA1 ALA 272 HA -0.05 0.04 0.49 -0.75 4.34 4.07 1bhyA1 ALA 272 HB3 -0.05 0.05 0.09 -0.04 1.41 1.45 1bhyA1 GLY 273 H -0.03 0.04 -0.55 -0.55 8.43 7.35 1bhyA1 GLY 273 HA2 -0.01 -0.21 0.30 -0.51 4.01 3.58 1bhyA1 GLY 273 HA3 -0.01 0.02 0.37 -0.51 4.01 3.89 1bhyA1 SER 274 H -0.01 0.08 0.19 -0.55 8.46 8.18 1bhyA1 SER 274 HA -0.07 0.08 0.90 -0.75 4.49 4.64 1bhyA1 SER 274 HB2 -0.04 0.07 -0.44 -0.04 3.95 3.50 1bhyA1 SER 274 HB3 -0.06 -0.02 -0.43 -0.04 3.93 3.38 1bhyA1 ARG 275 H -0.03 0.67 0.34 -0.55 8.46 8.88 1bhyA1 ARG 275 HA 0.02 0.01 0.72 -0.75 4.34 4.34 1bhyA1 ARG 275 HB2 0.00 0.01 0.04 -0.04 1.90 1.92 1bhyA1 ARG 275 HB3 -0.01 0.06 -0.41 -0.04 1.80 1.39 1bhyA1 ARG 275 HG2 -0.04 0.12 -0.07 -0.04 1.67 1.64 1bhyA1 ARG 275 HG3 -0.02 -0.02 -0.33 -0.04 1.67 1.25 1bhyA1 ARG 275 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.12 1bhyA1 ARG 275 HD3 -0.02 0.00 -0.11 -0.04 3.22 3.05 1bhyA1 VAL 276 H 0.01 0.12 0.16 -0.55 8.24 7.99 1bhyA1 VAL 276 HA -0.00 0.04 0.55 -0.75 4.13 3.97 1bhyA1 VAL 276 HB 0.00 -0.03 0.20 -0.04 2.12 2.25 1bhyA1 VAL 276 HG13 0.01 -0.03 0.15 -0.04 0.97 1.06 1bhyA1 VAL 276 HG23 -0.01 0.07 -0.14 -0.04 0.95 0.83 1bhyA1 THR 277 H -0.01 0.30 0.24 -0.55 8.28 8.26 1bhyA1 THR 277 HA -0.02 0.06 0.38 -0.75 4.39 4.06 1bhyA1 THR 277 HB -0.01 -0.08 -0.19 -0.04 4.32 4.00 1bhyA1 THR 277 HG23 -0.00 0.04 -0.20 -0.04 1.22 1.01 1bhyA1 LYS 278 H -0.03 0.16 0.14 -0.55 8.42 8.14 1bhyA1 LYS 278 HA -0.06 0.09 0.80 -0.75 4.32 4.40 1bhyA1 LYS 278 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.83 1bhyA1 LYS 278 HB3 -0.06 0.13 -0.01 -0.04 1.79 1.81 1bhyA1 LYS 278 HG2 -0.04 -0.02 -0.07 -0.04 1.46 1.29 1bhyA1 LYS 278 HG3 -0.03 0.06 -0.36 -0.04 1.46 1.10 1bhyA1 LYS 278 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1bhyA1 LYS 278 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1bhyA1 LYS 278 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 1bhyA1 LYS 278 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.93 1bhyA1 LEU 279 H -0.15 0.12 0.11 -0.55 8.37 7.90 1bhyA1 LEU 279 HA -0.11 0.15 0.66 -0.75 4.35 4.30 1bhyA1 LEU 279 HB2 -0.54 -0.01 0.12 -0.04 1.64 1.16 1bhyA1 LEU 279 HB3 -0.56 0.02 0.09 -0.04 1.64 1.14 1bhyA1 LEU 279 HG -0.08 -0.04 -0.10 -0.04 1.64 1.38 1bhyA1 LEU 279 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 1bhyA1 LEU 279 HD23 0.04 0.03 -0.02 -0.04 0.89 0.89 1bhyA1 PRO 280 HA -0.04 0.12 0.41 -0.51 4.44 4.41 1bhyA1 PRO 280 HB2 0.08 0.06 -0.02 -0.04 2.28 2.35 1bhyA1 PRO 280 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1bhyA1 PRO 280 HG2 0.30 -0.14 0.14 -0.04 2.03 2.29 1bhyA1 PRO 280 HG3 0.13 0.06 0.09 -0.04 2.03 2.28 1bhyA1 PRO 280 HD2 -0.00 0.02 0.27 -0.04 3.68 3.93 1bhyA1 PRO 280 HD3 0.00 0.20 0.21 -0.04 3.65 4.03 1bhyA1 PHE 281 H 0.01 0.05 -0.10 -0.55 8.34 7.74 1bhyA1 PHE 281 HA 0.01 0.14 0.47 -0.75 4.62 4.48 1bhyA1 PHE 281 HB2 0.01 0.06 0.08 -0.04 3.15 3.25 1bhyA1 PHE 281 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 1bhyA1 PHE 281 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.06 1bhyA1 PHE 281 HE2 0.02 -0.06 -0.14 -0.04 7.38 7.16 1bhyA1 PHE 281 HZ 0.04 -0.11 -0.02 -0.04 7.32 7.19 1bhyA1 ILE 282 H -0.63 0.03 -0.52 -0.55 8.25 6.58 1bhyA1 ILE 282 HA -0.04 0.11 0.50 -0.75 4.18 3.99 1bhyA1 ILE 282 HB -0.29 -0.00 0.10 -0.04 1.89 1.65 1bhyA1 ILE 282 HG12 -0.09 0.04 -0.06 -0.04 1.49 1.34 1bhyA1 ILE 282 HG13 -1.01 -0.07 -0.10 -0.04 1.21 -0.01 1bhyA1 ILE 282 HG23 -0.07 0.02 -0.11 -0.04 0.93 0.72 1bhyA1 ILE 282 HD13 -0.20 -0.05 -0.00 -0.04 0.88 0.59 1bhyA1 PRO 283 HA 0.00 0.05 0.52 -0.51 4.44 4.50 1bhyA1 PRO 283 HB2 0.02 0.11 0.08 -0.04 2.28 2.45 1bhyA1 PRO 283 HB3 0.03 -0.00 0.19 -0.04 2.02 2.20 1bhyA1 PRO 283 HG2 0.03 -0.11 -0.03 -0.04 2.03 1.89 1bhyA1 PRO 283 HG3 0.05 0.18 0.22 -0.04 2.03 2.44 1bhyA1 PRO 283 HD2 0.04 -0.12 0.23 -0.04 3.68 3.78 1bhyA1 PRO 283 HD3 0.09 0.37 0.43 -0.04 3.65 4.49 1bhyA1 GLU 284 H -0.00 0.08 0.18 -0.55 8.60 8.31 1bhyA1 GLU 284 HA -0.01 0.11 0.58 -0.75 4.29 4.21 1bhyA1 GLU 284 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 1bhyA1 GLU 284 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.98 1bhyA1 GLU 284 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1bhyA1 GLU 284 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 1bhyA1 ASP 285 H -0.00 0.23 0.10 -0.55 8.40 8.17 1bhyA1 ASP 285 HA 0.01 0.09 0.37 -0.75 4.63 4.35 1bhyA1 ASP 285 HB2 0.02 0.31 0.23 -0.04 2.71 3.23 1bhyA1 ASP 285 HB3 0.01 -0.06 -0.14 -0.04 2.70 2.47 1bhyA1 PRO 286 HA 0.00 0.08 0.41 -0.51 4.44 4.42 1bhyA1 PRO 286 HB2 0.01 0.07 -0.05 -0.04 2.28 2.27 1bhyA1 PRO 286 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1bhyA1 PRO 286 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 1bhyA1 PRO 286 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 1bhyA1 PRO 286 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1bhyA1 PRO 286 HD3 0.01 0.14 0.15 -0.04 3.65 3.90 1bhyA1 ARG 287 H 0.01 -0.01 -0.71 -0.55 8.46 7.20 1bhyA1 ARG 287 HA -0.00 0.19 0.70 -0.75 4.34 4.48 1bhyA1 ARG 287 HB2 0.02 -0.02 -0.10 -0.04 1.90 1.76 1bhyA1 ARG 287 HB3 0.02 -0.03 0.00 -0.04 1.80 1.75 1bhyA1 ARG 287 HG2 0.01 0.12 -0.02 -0.04 1.67 1.75 1bhyA1 ARG 287 HG3 0.02 -0.08 -0.10 -0.04 1.67 1.47 1bhyA1 ARG 287 HD2 0.03 -0.05 -0.04 -0.04 3.22 3.12 1bhyA1 ARG 287 HD3 0.03 0.04 0.00 -0.04 3.22 3.25 1bhyA1 ILE 288 H -0.00 0.68 -0.14 -0.55 8.25 8.24 1bhyA1 ILE 288 HA -0.02 0.16 0.93 -0.75 4.18 4.50 1bhyA1 ILE 288 HB -0.01 0.06 0.15 -0.04 1.89 2.05 1bhyA1 ILE 288 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.30 1bhyA1 ILE 288 HG13 0.01 -0.13 -0.22 -0.04 1.21 0.83 1bhyA1 ILE 288 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1bhyA1 ILE 288 HD13 0.01 0.06 -0.13 -0.04 0.88 0.78 1bhyA1 ILE 289 H -0.04 0.69 0.34 -0.55 8.25 8.69 1bhyA1 ILE 289 HA -0.02 0.10 0.89 -0.75 4.18 4.40 1bhyA1 ILE 289 HB -0.02 -0.17 0.17 -0.04 1.89 1.83 1bhyA1 ILE 289 HG12 -0.07 0.14 -0.06 -0.04 1.49 1.46 1bhyA1 ILE 289 HG13 -0.06 -0.12 0.03 -0.04 1.21 1.01 1bhyA1 ILE 289 HG23 -0.02 0.01 -0.32 -0.04 0.93 0.56 1bhyA1 ILE 289 HD13 -0.11 -0.01 -0.08 -0.04 0.88 0.64 1bhyA1 ASP 290 H -0.01 0.03 0.25 -0.55 8.40 8.13 1bhyA1 ASP 290 HA -0.01 0.46 0.93 -0.75 4.63 5.25 1bhyA1 ASP 290 HB2 -0.00 -0.07 0.32 -0.04 2.71 2.91 1bhyA1 ASP 290 HB3 -0.01 0.15 0.16 -0.04 2.70 2.95 1bhyA1 SER 291 H 0.01 0.19 0.19 -0.55 8.46 8.31 1bhyA1 SER 291 HA 0.02 0.12 0.44 -0.75 4.49 4.33 1bhyA1 SER 291 HB2 0.02 0.10 0.03 -0.04 3.95 4.06 1bhyA1 SER 291 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1bhyA1 SER 292 H 0.01 0.03 -0.17 -0.55 8.46 7.79 1bhyA1 SER 292 HA 0.01 0.20 0.60 -0.75 4.49 4.55 1bhyA1 SER 292 HB2 0.01 -0.03 0.09 -0.04 3.95 3.98 1bhyA1 SER 292 HB3 0.02 0.12 0.03 -0.04 3.93 4.06 1bhyA1 GLY 293 H 0.01 -0.05 -0.15 -0.55 8.43 7.70 1bhyA1 GLY 293 HA2 0.02 0.14 0.38 -0.51 4.01 4.04 1bhyA1 GLY 293 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 1bhyA1 ALA 294 H 0.02 0.50 0.06 -0.55 8.40 8.42 1bhyA1 ALA 294 HA 0.07 0.05 0.31 -0.75 4.34 4.02 1bhyA1 ALA 294 HB3 0.10 0.01 0.01 -0.04 1.41 1.49 1bhyA1 LEU 295 H 0.05 0.33 -0.67 -0.55 8.37 7.54 1bhyA1 LEU 295 HA 0.06 0.00 0.32 -0.75 4.35 3.98 1bhyA1 LEU 295 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 1bhyA1 LEU 295 HB3 0.00 -0.04 0.04 -0.04 1.64 1.60 1bhyA1 LEU 295 HG 0.05 -0.07 -0.05 -0.04 1.64 1.52 1bhyA1 LEU 295 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1bhyA1 LEU 295 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 1bhyA1 ALA 296 H 0.06 0.84 -0.55 -0.55 8.40 8.19 1bhyA1 ALA 296 HA 0.02 0.01 0.45 -0.75 4.34 4.06 1bhyA1 ALA 296 HB3 0.03 -0.05 0.10 -0.04 1.41 1.44 1bhyA1 LEU 297 H 0.12 0.38 -0.06 -0.55 8.37 8.27 1bhyA1 LEU 297 HA 0.11 -0.00 0.27 -0.75 4.35 3.97 1bhyA1 LEU 297 HB2 0.02 0.20 -0.23 -0.04 1.64 1.59 1bhyA1 LEU 297 HB3 0.01 -0.09 0.18 -0.04 1.64 1.69 1bhyA1 LEU 297 HG -0.01 0.10 -0.17 -0.04 1.64 1.53 1bhyA1 LEU 297 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1bhyA1 LEU 297 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 1bhyA1 LYS 298 H 0.09 0.08 -0.06 -0.55 8.42 7.98 1bhyA1 LYS 298 HA 0.04 0.13 0.33 -0.75 4.32 4.06 1bhyA1 LYS 298 HB2 0.04 -0.03 0.03 -0.04 1.87 1.86 1bhyA1 LYS 298 HB3 0.04 0.03 -0.07 -0.04 1.79 1.75 1bhyA1 LYS 298 HG2 0.03 0.02 0.13 -0.04 1.46 1.59 1bhyA1 LYS 298 HG3 0.02 -0.02 0.02 -0.04 1.46 1.45 1bhyA1 LYS 298 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1bhyA1 LYS 298 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 1bhyA1 LYS 298 HE2 0.03 0.04 -0.27 -0.04 2.99 2.75 1bhyA1 LYS 298 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.91 1bhyA1 GLU 299 H 0.12 0.08 -0.18 -0.55 8.60 8.07 1bhyA1 GLU 299 HA 0.06 0.03 0.21 -0.75 4.29 3.84 1bhyA1 GLU 299 HB2 0.05 0.04 -0.13 -0.04 2.09 2.02 1bhyA1 GLU 299 HB3 0.04 0.22 0.17 -0.04 1.99 2.37 1bhyA1 GLU 299 HG2 0.05 -0.09 -0.62 -0.04 2.34 1.64 1bhyA1 GLU 299 HG3 0.06 -0.03 -0.18 -0.04 2.34 2.15 1bhyA1 VAL 300 H 0.07 0.14 0.04 -0.55 8.24 7.94 1bhyA1 VAL 300 HA 0.34 0.10 0.57 -0.75 4.13 4.38 1bhyA1 VAL 300 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 1bhyA1 VAL 300 HG13 0.13 0.10 -0.28 -0.04 0.97 0.88 1bhyA1 VAL 300 HG23 0.01 0.01 -0.02 -0.04 0.95 0.90 1bhyA1 PRO 301 HA 0.03 0.04 0.37 -0.51 4.44 4.38 1bhyA1 PRO 301 HB2 -0.00 0.03 -0.34 -0.04 2.28 1.93 1bhyA1 PRO 301 HB3 -0.01 0.09 -0.10 -0.04 2.02 1.96 1bhyA1 PRO 301 HG2 -0.16 -0.02 -0.11 -0.04 2.03 1.70 1bhyA1 PRO 301 HG3 -0.18 0.00 -0.03 -0.04 2.03 1.78 1bhyA1 PRO 301 HD2 0.23 0.02 0.17 -0.04 3.68 4.06 1bhyA1 PRO 301 HD3 0.09 0.38 0.28 -0.04 3.65 4.35 1bhyA1 GLY 302 H 0.03 0.06 0.16 -0.55 8.43 8.14 1bhyA1 GLY 302 HA2 0.03 0.21 0.46 -0.51 4.01 4.20 1bhyA1 GLY 302 HA3 0.02 -0.02 0.33 -0.51 4.01 3.83 1bhyA1 LYS 303 H 0.04 0.00 0.05 -0.55 8.42 7.95 1bhyA1 LYS 303 HA 0.07 0.40 0.87 -0.75 4.32 4.91 1bhyA1 LYS 303 HB2 0.03 -0.10 0.09 -0.04 1.87 1.84 1bhyA1 LYS 303 HB3 0.19 0.01 0.08 -0.04 1.79 2.02 1bhyA1 LYS 303 HG2 0.06 0.17 0.19 -0.04 1.46 1.83 1bhyA1 LYS 303 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 1bhyA1 LYS 303 HD2 0.14 -0.03 -0.05 -0.04 1.69 1.71 1bhyA1 LYS 303 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 1bhyA1 LYS 303 HE2 -0.10 -0.06 0.02 -0.04 2.99 2.82 1bhyA1 LYS 303 HE3 -0.14 -0.01 0.14 -0.04 2.99 2.94 1bhyA1 LEU 304 H 0.08 0.65 0.26 -0.55 8.37 8.81 1bhyA1 LEU 304 HA -0.02 0.27 0.90 -0.75 4.35 4.74 1bhyA1 LEU 304 HB2 -0.09 -0.00 -0.20 -0.04 1.64 1.31 1bhyA1 LEU 304 HB3 -0.05 0.04 0.04 -0.04 1.64 1.63 1bhyA1 LEU 304 HG -0.12 0.02 -0.23 -0.04 1.64 1.27 1bhyA1 LEU 304 HD13 -0.17 -0.00 -0.19 -0.04 0.93 0.53 1bhyA1 LEU 304 HD23 -0.42 -0.02 -0.10 -0.04 0.89 0.31 1bhyA1 LEU 305 H -0.25 0.60 0.39 -0.55 8.37 8.56 1bhyA1 LEU 305 HA -0.43 0.11 0.67 -0.75 4.35 3.95 1bhyA1 LEU 305 HB2 -1.16 0.07 0.07 -0.04 1.64 0.58 1bhyA1 LEU 305 HB3 -0.27 -0.12 -0.03 -0.04 1.64 1.18 1bhyA1 LEU 305 HG -0.48 0.06 -0.09 -0.04 1.64 1.08 1bhyA1 LEU 305 HD13 0.26 -0.01 -0.17 -0.04 0.93 0.97 1bhyA1 LEU 305 HD23 -0.13 0.04 -0.22 -0.04 0.89 0.53 1bhyA1 ILE 306 H -0.09 0.28 0.05 -0.55 8.25 7.94 1bhyA1 ILE 306 HA -0.03 0.16 0.89 -0.75 4.18 4.44 1bhyA1 ILE 306 HB 0.06 0.11 0.29 -0.04 1.89 2.30 1bhyA1 ILE 306 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 1bhyA1 ILE 306 HG13 0.01 0.13 -0.31 -0.04 1.21 1.00 1bhyA1 ILE 306 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.76 1bhyA1 ILE 306 HD13 0.14 -0.03 -0.10 -0.04 0.88 0.84 1bhyA1 ILE 307 H -0.01 0.83 0.29 -0.55 8.25 8.81 1bhyA1 ILE 307 HA 0.02 0.11 0.90 -0.75 4.18 4.45 1bhyA1 ILE 307 HB 0.02 -0.08 0.23 -0.04 1.89 2.02 1bhyA1 ILE 307 HG12 0.18 0.03 -0.02 -0.04 1.49 1.63 1bhyA1 ILE 307 HG13 0.08 -0.04 -0.16 -0.04 1.21 1.05 1bhyA1 ILE 307 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1bhyA1 ILE 307 HD13 0.07 0.02 -0.11 -0.04 0.88 0.82 1bhyA1 GLY 308 H -0.01 0.78 0.32 -0.55 8.43 8.98 1bhyA1 GLY 308 HA2 0.00 -0.11 0.53 -0.51 4.01 3.92 1bhyA1 GLY 308 HA3 0.00 0.24 0.78 -0.51 4.01 4.52 1bhyA1 GLY 309 H -0.03 0.07 0.22 -0.55 8.43 8.15 1bhyA1 GLY 309 HA2 -0.04 0.25 0.64 -0.51 4.01 4.35 1bhyA1 GLY 309 HA3 -0.06 0.07 0.36 -0.51 4.01 3.87 1bhyA1 GLY 310 H -0.02 0.18 -0.31 -0.55 8.43 7.73 1bhyA1 GLY 310 HA2 -0.05 0.02 0.45 -0.51 4.01 3.92 1bhyA1 GLY 310 HA3 -0.01 0.06 0.31 -0.51 4.01 3.85 1bhyA1 ILE 311 H -0.01 0.18 0.15 -0.55 8.25 8.02 1bhyA1 ILE 311 HA -0.10 0.10 0.38 -0.75 4.18 3.81 1bhyA1 ILE 311 HB 0.04 -0.03 0.15 -0.04 1.89 2.02 1bhyA1 ILE 311 HG12 -0.02 0.02 0.08 -0.04 1.49 1.53 1bhyA1 ILE 311 HG13 0.06 -0.01 0.11 -0.04 1.21 1.34 1bhyA1 ILE 311 HG23 0.06 0.02 -0.04 -0.04 0.93 0.94 1bhyA1 ILE 311 HD13 0.27 0.03 -0.15 -0.04 0.88 0.99 1bhyA1 ILE 312 H 0.02 0.09 -0.09 -0.55 8.25 7.72 1bhyA1 ILE 312 HA 0.04 0.07 0.26 -0.75 4.18 3.79 1bhyA1 ILE 312 HB 0.02 -0.01 0.06 -0.04 1.89 1.92 1bhyA1 ILE 312 HG12 0.03 -0.06 0.06 -0.04 1.49 1.48 1bhyA1 ILE 312 HG13 0.02 0.04 0.01 -0.04 1.21 1.24 1bhyA1 ILE 312 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1bhyA1 ILE 312 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1bhyA1 GLY 313 H 0.02 0.12 -0.19 -0.55 8.43 7.84 1bhyA1 GLY 313 HA2 0.04 0.05 0.44 -0.51 4.01 4.03 1bhyA1 GLY 313 HA3 0.03 0.19 0.26 -0.51 4.01 3.97 1bhyA1 LEU 314 H -0.00 0.50 -0.10 -0.55 8.37 8.23 1bhyA1 LEU 314 HA 0.20 0.07 0.36 -0.75 4.35 4.23 1bhyA1 LEU 314 HB2 -0.20 -0.02 0.02 -0.04 1.64 1.40 1bhyA1 LEU 314 HB3 -0.07 0.02 0.02 -0.04 1.64 1.56 1bhyA1 LEU 314 HG -0.09 0.19 -0.19 -0.04 1.64 1.51 1bhyA1 LEU 314 HD13 -0.56 -0.02 -0.01 -0.04 0.93 0.30 1bhyA1 LEU 314 HD23 0.13 -0.00 -0.06 -0.04 0.89 0.92 1bhyA1 GLU 315 H 0.04 0.52 -0.45 -0.55 8.60 8.17 1bhyA1 GLU 315 HA 0.12 0.02 0.31 -0.75 4.29 3.98 1bhyA1 GLU 315 HB2 0.07 0.12 0.09 -0.04 2.09 2.34 1bhyA1 GLU 315 HB3 0.10 0.03 -0.07 -0.04 1.99 2.00 1bhyA1 GLU 315 HG2 0.11 -0.05 -0.20 -0.04 2.34 2.16 1bhyA1 GLU 315 HG3 0.05 0.09 -0.08 -0.04 2.34 2.37 1bhyA1 MET 316 H 0.09 0.38 0.02 -0.55 8.47 8.41 1bhyA1 MET 316 HA 0.15 0.02 0.37 -0.75 4.52 4.30 1bhyA1 MET 316 HB2 0.08 -0.03 0.25 -0.04 2.15 2.40 1bhyA1 MET 316 HB3 0.13 -0.00 -0.03 -0.04 2.03 2.09 1bhyA1 MET 316 HG2 0.07 0.03 0.00 -0.04 2.63 2.69 1bhyA1 MET 316 HG3 0.08 -0.08 -0.03 -0.04 2.56 2.49 1bhyA1 MET 316 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.02 1bhyA1 GLY 317 H 0.12 1.28 0.03 -0.55 8.43 9.32 1bhyA1 GLY 317 HA2 0.10 -0.00 0.27 -0.51 4.01 3.87 1bhyA1 GLY 317 HA3 0.13 0.03 0.22 -0.51 4.01 3.88 1bhyA1 THR 318 H 0.17 0.65 -0.17 -0.55 8.28 8.38 1bhyA1 THR 318 HA 0.04 0.01 0.35 -0.75 4.39 4.04 1bhyA1 THR 318 HB 0.16 0.12 0.16 -0.04 4.32 4.71 1bhyA1 THR 318 HG23 0.13 -0.02 -0.10 -0.04 1.22 1.18 1bhyA1 VAL 319 H 0.09 0.38 -0.26 -0.55 8.24 7.90 1bhyA1 VAL 319 HA -0.00 0.01 0.36 -0.75 4.13 3.74 1bhyA1 VAL 319 HB -0.09 -0.04 -0.02 -0.04 2.12 1.93 1bhyA1 VAL 319 HG13 0.04 0.03 -0.02 -0.04 0.97 0.98 1bhyA1 VAL 319 HG23 -0.23 0.04 -0.10 -0.04 0.95 0.63 1bhyA1 TYR 320 H 0.20 0.52 -0.04 -0.55 8.29 8.41 1bhyA1 TYR 320 HA -0.00 -0.01 0.41 -0.75 4.56 4.20 1bhyA1 TYR 320 HB2 -0.01 0.09 0.11 -0.04 3.06 3.21 1bhyA1 TYR 320 HB3 -0.01 -0.01 -0.06 -0.04 2.98 2.86 1bhyA1 TYR 320 HD2 0.01 0.11 0.00 -0.04 7.15 7.23 1bhyA1 TYR 320 HE2 0.01 0.04 -0.03 -0.04 6.85 6.84 1bhyA1 SER 321 H 0.04 0.70 -0.03 -0.55 8.46 8.62 1bhyA1 SER 321 HA -0.03 0.38 0.35 -0.75 4.49 4.44 1bhyA1 SER 321 HB2 -0.18 -0.07 0.03 -0.04 3.95 3.69 1bhyA1 SER 321 HB3 -0.12 -0.03 -0.02 -0.04 3.93 3.72 1bhyA1 THR 322 H -0.01 0.49 -0.11 -0.55 8.28 8.10 1bhyA1 THR 322 HA 0.00 0.05 0.43 -0.75 4.39 4.12 1bhyA1 THR 322 HB -0.01 0.02 0.11 -0.04 4.32 4.39 1bhyA1 THR 322 HG23 -0.02 -0.00 0.01 -0.04 1.22 1.17 1bhyA1 LEU 323 H -0.03 0.36 -0.37 -0.55 8.37 7.79 1bhyA1 LEU 323 HA -0.04 0.03 0.64 -0.75 4.35 4.23 1bhyA1 LEU 323 HB2 -0.13 0.04 0.12 -0.04 1.64 1.63 1bhyA1 LEU 323 HB3 -0.07 -0.13 0.10 -0.04 1.64 1.51 1bhyA1 LEU 323 HG -0.12 0.12 -0.03 -0.04 1.64 1.58 1bhyA1 LEU 323 HD13 -0.19 -0.05 -0.06 -0.04 0.93 0.59 1bhyA1 LEU 323 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 1bhyA1 GLY 324 H 0.01 0.45 -0.30 -0.55 8.43 8.04 1bhyA1 GLY 324 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1bhyA1 GLY 324 HA3 0.02 0.05 0.85 -0.51 4.01 4.42 1bhyA1 SER 325 H 0.09 0.29 -0.06 -0.55 8.46 8.24 1bhyA1 SER 325 HA 0.04 0.20 0.41 -0.75 4.49 4.40 1bhyA1 SER 325 HB2 0.06 -0.15 -0.32 -0.04 3.95 3.49 1bhyA1 SER 325 HB3 0.04 -0.09 -0.27 -0.04 3.93 3.57 1bhyA1 ARG 326 H 0.03 0.41 0.27 -0.55 8.46 8.61 1bhyA1 ARG 326 HA -0.04 0.27 0.87 -0.75 4.34 4.69 1bhyA1 ARG 326 HB2 0.01 -0.03 0.13 -0.04 1.90 1.98 1bhyA1 ARG 326 HB3 0.01 0.07 0.13 -0.04 1.80 1.97 1bhyA1 ARG 326 HG2 0.04 -0.04 0.29 -0.04 1.67 1.91 1bhyA1 ARG 326 HG3 0.04 -0.10 0.04 -0.04 1.67 1.62 1bhyA1 ARG 326 HD2 0.02 -0.03 0.05 -0.04 3.22 3.21 1bhyA1 ARG 326 HD3 0.02 0.14 0.11 -0.04 3.22 3.45 1bhyA1 LEU 327 H -0.12 0.48 0.26 -0.55 8.37 8.44 1bhyA1 LEU 327 HA 0.02 0.24 1.04 -0.75 4.35 4.90 1bhyA1 LEU 327 HB2 -0.18 -0.08 -0.16 -0.04 1.64 1.18 1bhyA1 LEU 327 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 1bhyA1 LEU 327 HG -0.27 0.23 -0.06 -0.04 1.64 1.50 1bhyA1 LEU 327 HD13 -0.47 -0.04 -0.16 -0.04 0.93 0.21 1bhyA1 LEU 327 HD23 -0.02 -0.01 -0.37 -0.04 0.89 0.44 1bhyA1 ASP 328 H 0.06 0.63 0.44 -0.55 8.40 8.99 1bhyA1 ASP 328 HA 0.17 0.08 0.92 -0.75 4.63 5.04 1bhyA1 ASP 328 HB2 0.10 -0.04 0.06 -0.04 2.71 2.79 1bhyA1 ASP 328 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1bhyA1 VAL 329 H -0.01 0.55 0.40 -0.55 8.24 8.62 1bhyA1 VAL 329 HA 0.00 0.24 0.97 -0.75 4.13 4.59 1bhyA1 VAL 329 HB 0.14 0.05 0.01 -0.04 2.12 2.28 1bhyA1 VAL 329 HG13 -0.24 -0.02 -0.05 -0.04 0.97 0.62 1bhyA1 VAL 329 HG23 -0.03 -0.00 -0.25 -0.04 0.95 0.62 1bhyA1 VAL 330 H -0.07 0.66 0.36 -0.55 8.24 8.63 1bhyA1 VAL 330 HA -0.22 0.50 1.10 -0.75 4.13 4.75 1bhyA1 VAL 330 HB -0.06 -0.13 -0.02 -0.04 2.12 1.88 1bhyA1 VAL 330 HG13 -0.42 0.03 -0.11 -0.04 0.97 0.43 1bhyA1 VAL 330 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.65 1bhyA1 GLU 331 H -0.09 0.79 0.30 -0.55 8.60 9.06 1bhyA1 GLU 331 HA -0.02 -0.06 0.98 -0.75 4.29 4.43 1bhyA1 GLU 331 HB2 -0.05 -0.11 0.03 -0.04 2.09 1.92 1bhyA1 GLU 331 HB3 -0.06 0.11 0.04 -0.04 1.99 2.05 1bhyA1 GLU 331 HG2 -0.04 0.82 0.17 -0.04 2.34 3.25 1bhyA1 GLU 331 HG3 -0.03 0.04 -0.14 -0.04 2.34 2.17 1bhyA1 MET 332 H 0.00 0.07 0.20 -0.55 8.47 8.19 1bhyA1 MET 332 HA 0.00 0.25 0.46 -0.75 4.52 4.48 1bhyA1 MET 332 HB2 0.02 -0.09 0.17 -0.04 2.15 2.22 1bhyA1 MET 332 HB3 0.02 0.02 -0.02 -0.04 2.03 2.00 1bhyA1 MET 332 HG2 0.03 0.09 -0.11 -0.04 2.63 2.60 1bhyA1 MET 332 HG3 0.05 -0.01 0.07 -0.04 2.56 2.63 1bhyA1 MET 332 HE3 0.05 -0.01 0.04 -0.04 2.10 2.13 1bhyA1 MET 333 H -0.01 -0.05 -0.02 -0.55 8.47 7.84 1bhyA1 MET 333 HA -0.01 0.21 0.52 -0.75 4.52 4.49 1bhyA1 MET 333 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 1bhyA1 MET 333 HB3 -0.02 -0.03 0.16 -0.04 2.03 2.10 1bhyA1 MET 333 HG2 -0.01 -0.08 0.10 -0.04 2.63 2.61 1bhyA1 MET 333 HG3 -0.01 0.00 0.03 -0.04 2.56 2.54 1bhyA1 MET 333 HE3 -0.00 0.01 0.01 -0.04 2.10 2.07 1bhyA1 ASP 334 H -0.02 0.13 0.15 -0.55 8.40 8.12 1bhyA1 ASP 334 HA -0.02 0.16 0.39 -0.75 4.63 4.40 1bhyA1 ASP 334 HB2 -0.02 -0.07 0.11 -0.04 2.71 2.69 1bhyA1 ASP 334 HB3 -0.02 0.02 -0.00 -0.04 2.70 2.65 1bhyA1 GLY 335 H -0.03 -0.01 -0.51 -0.55 8.43 7.33 1bhyA1 GLY 335 HA2 -0.04 0.21 0.40 -0.51 4.01 4.07 1bhyA1 GLY 335 HA3 -0.04 0.03 0.26 -0.51 4.01 3.75 1bhyA1 LEU 336 H -0.04 0.16 0.04 -0.55 8.37 7.98 1bhyA1 LEU 336 HA -0.08 0.14 0.74 -0.75 4.35 4.40 1bhyA1 LEU 336 HB2 0.02 0.00 0.00 -0.04 1.64 1.62 1bhyA1 LEU 336 HB3 -0.20 -0.02 0.08 -0.04 1.64 1.47 1bhyA1 LEU 336 HG -0.06 0.03 0.00 -0.04 1.64 1.57 1bhyA1 LEU 336 HD13 -0.06 0.02 -0.38 -0.04 0.93 0.46 1bhyA1 LEU 336 HD23 0.16 0.03 -0.09 -0.04 0.89 0.95 1bhyA1 MET 337 H -0.22 0.49 0.17 -0.55 8.47 8.37 1bhyA1 MET 337 HA -0.14 -0.09 0.33 -0.75 4.52 3.86 1bhyA1 MET 337 HB2 -0.27 0.03 -0.08 -0.04 2.15 1.79 1bhyA1 MET 337 HB3 -0.25 -0.05 0.08 -0.04 2.03 1.78 1bhyA1 MET 337 HG2 -0.43 0.02 0.02 -0.04 2.63 2.21 1bhyA1 MET 337 HG3 -0.53 0.02 -0.09 -0.04 2.56 1.91 1bhyA1 MET 337 HE3 -1.53 0.03 -0.06 -0.04 2.10 0.50 1bhyA1 GLN 338 H -0.07 -0.01 -0.45 -0.55 8.47 7.39 1bhyA1 GLN 338 HA -0.08 0.12 0.29 -0.75 4.36 3.93 1bhyA1 GLN 338 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 1bhyA1 GLN 338 HB3 -0.01 0.04 -0.15 -0.04 2.02 1.86 1bhyA1 GLN 338 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.34 1bhyA1 GLN 338 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 1bhyA1 GLN 338 HE21 -0.04 0.45 -0.04 -0.04 6.97 7.31 1bhyA1 GLN 338 HE22 -0.03 -0.08 -0.05 -0.04 7.69 7.49 1bhyA1 GLY 339 H -0.09 0.17 0.13 -0.55 8.43 8.10 1bhyA1 GLY 339 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.81 1bhyA1 GLY 339 HA3 0.06 0.17 0.80 -0.51 4.01 4.54 1bhyA1 ALA 340 H -0.34 0.58 -0.20 -0.55 8.40 7.90 1bhyA1 ALA 340 HA -1.53 0.14 0.66 -0.75 4.34 2.86 1bhyA1 ALA 340 HB3 -1.22 0.00 -0.01 -0.04 1.41 0.14 1bhyA1 ASP 341 H -0.55 0.15 0.11 -0.55 8.40 7.55 1bhyA1 ASP 341 HA -0.16 0.07 0.59 -0.75 4.63 4.38 1bhyA1 ASP 341 HB2 -0.17 0.08 0.18 -0.04 2.71 2.76 1bhyA1 ASP 341 HB3 -0.06 -0.06 0.05 -0.04 2.70 2.59 1bhyA1 ARG 342 H -0.09 0.21 0.16 -0.55 8.46 8.19 1bhyA1 ARG 342 HA -0.08 0.08 0.30 -0.75 4.34 3.89 1bhyA1 ARG 342 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 1bhyA1 ARG 342 HB3 -0.03 0.08 0.04 -0.04 1.80 1.85 1bhyA1 ARG 342 HG2 -0.05 0.08 -0.01 -0.04 1.67 1.65 1bhyA1 ARG 342 HG3 -0.08 0.03 0.00 -0.04 1.67 1.58 1bhyA1 ARG 342 HD2 -0.07 -0.07 0.08 -0.04 3.22 3.13 1bhyA1 ARG 342 HD3 -0.04 0.02 0.05 -0.04 3.22 3.20 1bhyA1 ASP 343 H -0.02 0.02 -0.35 -0.55 8.40 7.50 1bhyA1 ASP 343 HA 0.03 0.16 0.30 -0.75 4.63 4.36 1bhyA1 ASP 343 HB2 0.01 0.12 -0.01 -0.04 2.71 2.79 1bhyA1 ASP 343 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 1bhyA1 LEU 344 H 0.01 0.16 -0.32 -0.55 8.37 7.67 1bhyA1 LEU 344 HA -0.08 0.13 0.46 -0.75 4.35 4.10 1bhyA1 LEU 344 HB2 -0.20 0.13 0.10 -0.04 1.64 1.62 1bhyA1 LEU 344 HB3 -0.20 -0.01 -0.10 -0.04 1.64 1.28 1bhyA1 LEU 344 HG -0.19 0.05 -0.10 -0.04 1.64 1.36 1bhyA1 LEU 344 HD13 -0.08 -0.04 0.02 -0.04 0.93 0.79 1bhyA1 LEU 344 HD23 -0.30 0.01 -0.19 -0.04 0.89 0.37 1bhyA1 VAL 345 H -0.07 0.38 -0.15 -0.55 8.24 7.85 1bhyA1 VAL 345 HA 0.07 0.02 0.32 -0.75 4.13 3.79 1bhyA1 VAL 345 HB -0.01 0.08 -0.03 -0.04 2.12 2.12 1bhyA1 VAL 345 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.79 1bhyA1 VAL 345 HG23 -0.18 0.08 -0.22 -0.04 0.95 0.59 1bhyA1 LYS 346 H 0.03 0.74 -0.21 -0.55 8.42 8.42 1bhyA1 LYS 346 HA 0.04 -0.00 0.31 -0.75 4.32 3.92 1bhyA1 LYS 346 HB2 0.03 0.17 0.13 -0.04 1.87 2.16 1bhyA1 LYS 346 HB3 0.05 0.11 0.04 -0.04 1.79 1.94 1bhyA1 LYS 346 HG2 0.00 0.00 -0.03 -0.04 1.46 1.40 1bhyA1 LYS 346 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 1bhyA1 LYS 346 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1bhyA1 LYS 346 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1bhyA1 LYS 346 HE2 -0.00 -0.03 -0.20 -0.04 2.99 2.71 1bhyA1 LYS 346 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1bhyA1 VAL 347 H 0.07 0.32 -0.29 -0.55 8.24 7.80 1bhyA1 VAL 347 HA 0.02 0.06 0.35 -0.75 4.13 3.81 1bhyA1 VAL 347 HB -0.04 0.02 0.11 -0.04 2.12 2.18 1bhyA1 VAL 347 HG13 -0.07 -0.02 -0.21 -0.04 0.97 0.64 1bhyA1 VAL 347 HG23 0.15 0.05 0.11 -0.04 0.95 1.22 1bhyA1 TRP 348 H 0.19 0.37 -0.16 -0.55 7.97 7.82 1bhyA1 TRP 348 HA -0.02 0.05 0.34 -0.75 4.62 4.24 1bhyA1 TRP 348 HB2 -0.06 -0.05 -0.04 -0.04 3.23 3.04 1bhyA1 TRP 348 HB3 -0.06 -0.04 0.12 -0.04 3.23 3.21 1bhyA1 TRP 348 HD1 0.01 0.20 -0.32 -0.04 7.22 7.06 1bhyA1 TRP 348 HE1 0.07 -0.11 -0.12 -0.04 10.20 10.00 1bhyA1 TRP 348 HE3 -0.05 0.04 -0.15 -0.04 7.59 7.38 1bhyA1 TRP 348 HZ2 0.18 0.04 -0.08 -0.04 7.44 7.55 1bhyA1 TRP 348 HZ3 -0.13 -0.04 -0.11 -0.04 7.13 6.81 1bhyA1 TRP 348 HH2 0.01 0.01 -0.10 -0.04 7.19 7.07 1bhyA1 GLN 349 H 0.25 1.11 0.03 -0.55 8.47 9.31 1bhyA1 GLN 349 HA -0.68 -0.03 0.26 -0.75 4.36 3.16 1bhyA1 GLN 349 HB2 0.22 -0.11 -0.01 -0.04 2.15 2.21 1bhyA1 GLN 349 HB3 0.01 0.05 0.01 -0.04 2.02 2.05 1bhyA1 GLN 349 HG2 -0.09 0.05 -0.10 -0.04 2.40 2.22 1bhyA1 GLN 349 HG3 -0.13 -0.02 -0.00 -0.04 2.39 2.19 1bhyA1 GLN 349 HE21 -0.05 -0.00 -0.04 -0.04 6.97 6.84 1bhyA1 GLN 349 HE22 -0.08 0.05 -0.03 -0.04 7.69 7.59 1bhyA1 LYS 350 H -0.06 0.74 -0.18 -0.55 8.42 8.37 1bhyA1 LYS 350 HA -0.06 -0.03 0.41 -0.75 4.32 3.89 1bhyA1 LYS 350 HB2 -0.03 0.17 0.21 -0.04 1.87 2.17 1bhyA1 LYS 350 HB3 -0.03 -0.02 -0.03 -0.04 1.79 1.67 1bhyA1 LYS 350 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.37 1bhyA1 LYS 350 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1bhyA1 LYS 350 HD2 -0.02 0.26 0.09 -0.04 1.69 1.98 1bhyA1 LYS 350 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.53 1bhyA1 LYS 350 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1bhyA1 LYS 350 HE3 -0.04 0.00 -0.16 -0.04 2.99 2.75 1bhyA1 GLN 351 H -0.15 0.46 -0.09 -0.55 8.47 8.14 1bhyA1 GLN 351 HA -0.02 0.05 0.50 -0.75 4.36 4.14 1bhyA1 GLN 351 HB2 -0.05 -0.08 0.10 -0.04 2.15 2.08 1bhyA1 GLN 351 HB3 -0.16 0.09 0.15 -0.04 2.02 2.06 1bhyA1 GLN 351 HG2 -0.02 0.08 -0.05 -0.04 2.40 2.37 1bhyA1 GLN 351 HG3 0.02 -0.02 0.14 -0.04 2.39 2.49 1bhyA1 GLN 351 HE21 0.05 -0.10 -0.10 -0.04 6.97 6.77 1bhyA1 GLN 351 HE22 0.07 0.05 -0.10 -0.04 7.69 7.66 1bhyA1 ASN 352 H -0.39 0.34 -0.28 -0.55 8.53 7.66 1bhyA1 ASN 352 HA -0.19 0.27 1.04 -0.75 4.76 5.13 1bhyA1 ASN 352 HB2 -0.97 -0.02 -0.06 -0.04 2.88 1.79 1bhyA1 ASN 352 HB3 -0.28 -0.10 0.09 -0.04 2.79 2.46 1bhyA1 ASN 352 HD21 -0.60 0.26 0.06 -0.04 7.03 6.71 1bhyA1 ASN 352 HD22 -1.25 0.46 0.00 -0.04 7.74 6.92 1bhyA1 GLU 353 H -0.15 0.41 -0.00 -0.55 8.60 8.31 1bhyA1 GLU 353 HA -0.02 -0.06 0.38 -0.75 4.29 3.84 1bhyA1 GLU 353 HB2 -0.04 0.21 0.24 -0.04 2.09 2.46 1bhyA1 GLU 353 HB3 0.03 0.02 -0.00 -0.04 1.99 2.00 1bhyA1 GLU 353 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1bhyA1 GLU 353 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.20 1bhyA1 TYR 354 H 0.24 0.14 -0.38 -0.55 8.29 7.74 1bhyA1 TYR 354 HA 0.02 0.09 0.28 -0.75 4.56 4.19 1bhyA1 TYR 354 HB2 -0.01 -0.00 0.10 -0.04 3.06 3.11 1bhyA1 TYR 354 HB3 -0.01 -0.03 0.05 -0.04 2.98 2.94 1bhyA1 TYR 354 HD2 -0.04 -0.03 -0.18 -0.04 7.15 6.87 1bhyA1 TYR 354 HE2 -0.04 0.14 0.03 -0.04 6.85 6.93 1bhyA1 ARG 355 H -0.57 0.91 -0.40 -0.55 8.46 7.85 1bhyA1 ARG 355 HA -0.50 0.15 0.68 -0.75 4.34 3.92 1bhyA1 ARG 355 HB2 -0.93 -0.02 0.00 -0.04 1.90 0.91 1bhyA1 ARG 355 HB3 -0.61 -0.08 0.07 -0.04 1.80 1.15 1bhyA1 ARG 355 HG2 -0.69 0.02 -0.02 -0.04 1.67 0.94 1bhyA1 ARG 355 HG3 -1.39 0.00 0.03 -0.04 1.67 0.27 1bhyA1 ARG 355 HD2 -0.27 -0.03 0.04 -0.04 3.22 2.92 1bhyA1 ARG 355 HD3 -0.32 -0.09 -0.03 -0.04 3.22 2.74 1bhyA1 PHE 356 H 0.12 0.51 -0.03 -0.55 8.34 8.39 1bhyA1 PHE 356 HA -0.03 0.21 1.03 -0.75 4.62 5.09 1bhyA1 PHE 356 HB2 -0.04 0.04 -0.16 -0.04 3.15 2.95 1bhyA1 PHE 356 HB3 -0.01 -0.07 -0.21 -0.04 3.06 2.72 1bhyA1 PHE 356 HD2 -0.08 0.11 -0.22 -0.04 7.28 7.06 1bhyA1 PHE 356 HE2 -0.07 -0.02 -0.19 -0.04 7.38 7.06 1bhyA1 PHE 356 HZ 0.33 -0.08 -0.12 -0.04 7.32 7.41 1bhyA1 ASP 357 H 0.15 0.50 0.35 -0.55 8.40 8.86 1bhyA1 ASP 357 HA 0.07 0.13 0.63 -0.75 4.63 4.71 1bhyA1 ASP 357 HB2 0.11 -0.05 0.16 -0.04 2.71 2.89 1bhyA1 ASP 357 HB3 0.07 -0.04 0.04 -0.04 2.70 2.72 1bhyA1 ASN 358 H 0.14 0.13 0.26 -0.55 8.53 8.50 1bhyA1 ASN 358 HA 0.04 0.28 1.00 -0.75 4.76 5.32 1bhyA1 ASN 358 HB2 0.06 -0.11 0.16 -0.04 2.88 2.95 1bhyA1 ASN 358 HB3 -0.00 0.07 -0.07 -0.04 2.79 2.75 1bhyA1 ASN 358 HD21 0.05 -0.03 -0.05 -0.04 7.03 6.96 1bhyA1 ASN 358 HD22 0.03 0.10 -0.01 -0.04 7.74 7.82 1bhyA1 ILE 359 H -0.03 0.29 -0.03 -0.55 8.25 7.93 1bhyA1 ILE 359 HA -0.18 0.07 0.70 -0.75 4.18 4.02 1bhyA1 ILE 359 HB -0.11 0.04 0.15 -0.04 1.89 1.92 1bhyA1 ILE 359 HG12 -0.69 0.00 -0.12 -0.04 1.49 0.64 1bhyA1 ILE 359 HG13 -0.14 0.05 -0.22 -0.04 1.21 0.86 1bhyA1 ILE 359 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.60 1bhyA1 ILE 359 HD13 -0.41 0.00 -0.05 -0.04 0.88 0.38 1bhyA1 MET 360 H -0.13 0.50 0.02 -0.55 8.47 8.32 1bhyA1 MET 360 HA -0.09 0.20 0.81 -0.75 4.52 4.69 1bhyA1 MET 360 HB2 -0.34 0.01 0.22 -0.04 2.15 2.00 1bhyA1 MET 360 HB3 -0.22 -0.02 -0.02 -0.04 2.03 1.73 1bhyA1 MET 360 HG2 -0.09 0.16 0.07 -0.04 2.63 2.74 1bhyA1 MET 360 HG3 -0.09 -0.07 -0.10 -0.04 2.56 2.26 1bhyA1 MET 360 HE3 -0.19 -0.02 -0.06 -0.04 2.10 1.79 1bhyA1 VAL 361 H -0.07 0.26 0.10 -0.55 8.24 7.99 1bhyA1 VAL 361 HA -0.06 0.07 0.81 -0.75 4.13 4.19 1bhyA1 VAL 361 HB -0.06 0.01 -0.10 -0.04 2.12 1.93 1bhyA1 VAL 361 HG13 -0.03 0.03 -0.26 -0.04 0.97 0.67 1bhyA1 VAL 361 HG23 -0.05 0.04 -0.23 -0.04 0.95 0.67 1bhyA1 ASN 362 H -0.03 0.64 0.02 -0.55 8.53 8.62 1bhyA1 ASN 362 HA -0.01 0.24 0.19 -0.75 4.76 4.42 1bhyA1 ASN 362 HB2 -0.02 0.04 -0.12 -0.04 2.88 2.74 1bhyA1 ASN 362 HB3 -0.01 -0.05 0.23 -0.04 2.79 2.92 1bhyA1 ASN 362 HD21 -0.01 -0.21 -0.10 -0.04 7.03 6.67 1bhyA1 ASN 362 HD22 -0.01 0.35 0.01 -0.04 7.74 8.05 1bhyA1 THR 363 H -0.03 0.36 -0.31 -0.55 8.28 7.75 1bhyA1 THR 363 HA 0.01 0.16 1.02 -0.75 4.39 4.83 1bhyA1 THR 363 HB -0.00 0.00 -0.19 -0.04 4.32 4.09 1bhyA1 THR 363 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.02 1bhyA1 LYS 364 H 0.05 1.21 0.40 -0.55 8.42 9.53 1bhyA1 LYS 364 HA 0.06 0.04 0.73 -0.75 4.32 4.40 1bhyA1 LYS 364 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 1bhyA1 LYS 364 HB3 -0.00 0.05 -0.07 -0.04 1.79 1.73 1bhyA1 LYS 364 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.23 1bhyA1 LYS 364 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 1bhyA1 LYS 364 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.58 1bhyA1 LYS 364 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 1bhyA1 LYS 364 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1bhyA1 LYS 364 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.86 1bhyA1 THR 365 H 0.15 0.11 0.10 -0.55 8.28 8.08 1bhyA1 THR 365 HA 0.50 0.09 0.53 -0.75 4.39 4.76 1bhyA1 THR 365 HB 0.36 -0.05 0.06 -0.04 4.32 4.65 1bhyA1 THR 365 HG23 0.11 0.01 -0.27 -0.04 1.22 1.04 1bhyA1 VAL 366 H -0.06 0.56 0.25 -0.55 8.24 8.44 1bhyA1 VAL 366 HA -0.39 0.15 0.83 -0.75 4.13 3.97 1bhyA1 VAL 366 HB -0.11 -0.04 -0.15 -0.04 2.12 1.79 1bhyA1 VAL 366 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 1bhyA1 VAL 366 HG23 -0.11 -0.00 -0.16 -0.04 0.95 0.64 1bhyA1 ALA 367 H -0.11 0.18 0.19 -0.55 8.40 8.11 1bhyA1 ALA 367 HA -0.04 0.23 0.82 -0.75 4.34 4.59 1bhyA1 ALA 367 HB3 -0.04 -0.03 0.05 -0.04 1.41 1.36 1bhyA1 VAL 368 H 0.10 0.31 -0.01 -0.55 8.24 8.08 1bhyA1 VAL 368 HA 0.06 0.11 0.62 -0.75 4.13 4.18 1bhyA1 VAL 368 HB 0.16 0.05 0.09 -0.04 2.12 2.38 1bhyA1 VAL 368 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1bhyA1 VAL 368 HG23 0.24 -0.01 -0.26 -0.04 0.95 0.88 1bhyA1 GLU 369 H 0.08 0.86 0.16 -0.55 8.60 9.15 1bhyA1 GLU 369 HA 0.05 0.23 0.95 -0.75 4.29 4.77 1bhyA1 GLU 369 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 1bhyA1 GLU 369 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1bhyA1 GLU 369 HG2 0.03 0.07 -0.14 -0.04 2.34 2.26 1bhyA1 GLU 369 HG3 0.04 -0.18 -0.27 -0.04 2.34 1.89 1bhyA1 PRO 370 HA 0.10 -0.07 0.46 -0.51 4.44 4.42 1bhyA1 PRO 370 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 1bhyA1 PRO 370 HB3 0.05 -0.03 0.01 -0.04 2.02 2.00 1bhyA1 PRO 370 HG2 0.03 0.16 0.01 -0.04 2.03 2.18 1bhyA1 PRO 370 HG3 0.04 0.00 -0.10 -0.04 2.03 1.93 1bhyA1 PRO 370 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 1bhyA1 PRO 370 HD3 0.05 0.32 0.13 -0.04 3.65 4.11 1bhyA1 LYS 371 H 0.13 0.29 -0.09 -0.55 8.42 8.21 1bhyA1 LYS 371 HA 0.03 0.16 0.76 -0.75 4.32 4.51 1bhyA1 LYS 371 HB2 0.31 0.33 0.01 -0.04 1.87 2.47 1bhyA1 LYS 371 HB3 0.01 -0.19 0.07 -0.04 1.79 1.64 1bhyA1 LYS 371 HG2 -0.08 0.05 -0.06 -0.04 1.46 1.33 1bhyA1 LYS 371 HG3 -0.04 0.11 -0.21 -0.04 1.46 1.27 1bhyA1 LYS 371 HD2 -0.80 0.01 -0.06 -0.04 1.69 0.79 1bhyA1 LYS 371 HD3 -0.28 -0.06 -0.01 -0.04 1.68 1.29 1bhyA1 LYS 371 HE2 -0.31 -0.02 -0.04 -0.04 2.99 2.58 1bhyA1 LYS 371 HE3 -0.77 0.03 -0.07 -0.04 2.99 2.14 1bhyA1 GLU 372 H 0.02 0.16 0.11 -0.55 8.60 8.35 1bhyA1 GLU 372 HA 0.03 0.08 0.37 -0.75 4.29 4.01 1bhyA1 GLU 372 HB2 0.01 0.01 0.12 -0.04 2.09 2.19 1bhyA1 GLU 372 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1bhyA1 GLU 372 HG2 0.02 0.02 -0.01 -0.04 2.34 2.34 1bhyA1 GLU 372 HG3 0.02 0.00 0.05 -0.04 2.34 2.36 1bhyA1 ASP 373 H 0.10 0.06 -0.30 -0.55 8.40 7.71 1bhyA1 ASP 373 HA 0.06 0.16 0.69 -0.75 4.63 4.79 1bhyA1 ASP 373 HB2 0.08 0.02 0.11 -0.04 2.71 2.88 1bhyA1 ASP 373 HB3 0.07 -0.04 0.01 -0.04 2.70 2.70 1bhyA1 GLY 374 H 0.07 0.26 -0.43 -0.55 8.43 7.79 1bhyA1 GLY 374 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 1bhyA1 GLY 374 HA3 -0.01 0.19 0.57 -0.51 4.01 4.26 1bhyA1 VAL 375 H 0.04 0.28 0.18 -0.55 8.24 8.19 1bhyA1 VAL 375 HA 0.12 -0.06 0.45 -0.75 4.13 3.89 1bhyA1 VAL 375 HB 0.10 -0.02 -0.02 -0.04 2.12 2.14 1bhyA1 VAL 375 HG13 0.08 0.00 -0.31 -0.04 0.97 0.70 1bhyA1 VAL 375 HG23 0.05 0.01 -0.10 -0.04 0.95 0.86 1bhyA1 TYR 376 H 0.23 0.64 0.19 -0.55 8.29 8.80 1bhyA1 TYR 376 HA -0.01 0.42 0.97 -0.75 4.56 5.19 1bhyA1 TYR 376 HB2 -0.01 0.16 0.16 -0.04 3.06 3.34 1bhyA1 TYR 376 HB3 -0.03 -0.08 -0.09 -0.04 2.98 2.74 1bhyA1 TYR 376 HD2 -0.03 0.11 -0.21 -0.04 7.15 6.98 1bhyA1 TYR 376 HE2 -0.03 -0.02 -0.18 -0.04 6.85 6.58 1bhyA1 VAL 377 H 0.02 0.69 0.21 -0.55 8.24 8.61 1bhyA1 VAL 377 HA -0.05 0.12 0.92 -0.75 4.13 4.37 1bhyA1 VAL 377 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 1bhyA1 VAL 377 HG13 0.24 -0.02 -0.23 -0.04 0.97 0.91 1bhyA1 VAL 377 HG23 -0.54 0.03 -0.19 -0.04 0.95 0.21 1bhyA1 THR 378 H -0.17 0.35 0.17 -0.55 8.28 8.09 1bhyA1 THR 378 HA -0.20 0.14 0.71 -0.75 4.39 4.28 1bhyA1 THR 378 HB -0.09 -0.29 0.19 -0.04 4.32 4.09 1bhyA1 THR 378 HG23 -0.04 0.06 -0.04 -0.04 1.22 1.17 1bhyA1 PHE 379 H -0.03 0.34 0.14 -0.55 8.34 8.23 1bhyA1 PHE 379 HA 0.01 0.09 1.11 -0.75 4.62 5.08 1bhyA1 PHE 379 HB2 0.04 0.02 -0.12 -0.04 3.15 3.04 1bhyA1 PHE 379 HB3 0.03 0.02 -0.12 -0.04 3.06 2.95 1bhyA1 PHE 379 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 1bhyA1 PHE 379 HE2 0.14 -0.03 -0.12 -0.04 7.38 7.33 1bhyA1 PHE 379 HZ 0.02 -0.06 -0.15 -0.04 7.32 7.09 1bhyA1 GLU 380 H 0.15 0.99 0.38 -0.55 8.60 9.58 1bhyA1 GLU 380 HA 0.06 0.18 0.83 -0.75 4.29 4.60 1bhyA1 GLU 380 HB2 0.01 -0.03 -0.11 -0.04 2.09 1.93 1bhyA1 GLU 380 HB3 0.02 -0.09 0.08 -0.04 1.99 1.96 1bhyA1 GLU 380 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1bhyA1 GLU 380 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 1bhyA1 GLY 381 H 0.04 0.28 0.11 -0.55 8.43 8.31 1bhyA1 GLY 381 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1bhyA1 GLY 381 HA3 0.02 0.12 0.79 -0.51 4.01 4.43 1bhyA1 ALA 382 H 0.00 0.42 0.14 -0.55 8.40 8.41 1bhyA1 ALA 382 HA 0.01 0.12 0.76 -0.75 4.34 4.47 1bhyA1 ALA 382 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1bhyA1 ASN 383 H 0.01 0.15 0.10 -0.55 8.53 8.24 1bhyA1 ASN 383 HA 0.01 0.02 0.28 -0.75 4.76 4.31 1bhyA1 ASN 383 HB2 -0.00 -0.07 -0.22 -0.04 2.88 2.54 1bhyA1 ASN 383 HB3 -0.01 0.13 0.13 -0.04 2.79 3.00 1bhyA1 ASN 383 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 1bhyA1 ASN 383 HD22 0.00 -0.05 0.06 -0.04 7.74 7.71 1bhyA1 ALA 384 H 0.03 0.02 -0.72 -0.55 8.40 7.18 1bhyA1 ALA 384 HA 0.04 0.17 0.64 -0.75 4.34 4.44 1bhyA1 ALA 384 HB3 0.09 0.00 -0.34 -0.04 1.41 1.12 1bhyA1 PRO 385 HA 0.07 -0.04 0.37 -0.51 4.44 4.32 1bhyA1 PRO 385 HB2 0.15 0.20 0.07 -0.04 2.28 2.66 1bhyA1 PRO 385 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 1bhyA1 PRO 385 HG2 0.18 0.03 0.04 -0.04 2.03 2.24 1bhyA1 PRO 385 HG3 0.09 0.05 0.01 -0.04 2.03 2.14 1bhyA1 PRO 385 HD2 0.22 0.06 0.11 -0.04 3.68 4.03 1bhyA1 PRO 385 HD3 0.07 0.27 0.10 -0.04 3.65 4.06 1bhyA1 LYS 386 H 0.05 0.00 0.18 -0.55 8.42 8.09 1bhyA1 LYS 386 HA 0.05 0.15 0.37 -0.75 4.32 4.14 1bhyA1 LYS 386 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.80 1bhyA1 LYS 386 HB3 0.03 0.00 0.14 -0.04 1.79 1.91 1bhyA1 LYS 386 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1bhyA1 LYS 386 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1bhyA1 LYS 386 HD2 0.04 0.00 0.25 -0.04 1.69 1.94 1bhyA1 LYS 386 HD3 0.02 -0.00 0.05 -0.04 1.68 1.72 1bhyA1 LYS 386 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 1bhyA1 LYS 386 HE3 0.04 0.24 0.05 -0.04 2.99 3.28 1bhyA1 GLU 387 H 0.04 -0.07 -0.32 -0.55 8.60 7.71 1bhyA1 GLU 387 HA 0.02 0.15 0.64 -0.75 4.29 4.35 1bhyA1 GLU 387 HB2 0.03 -0.10 0.04 -0.04 2.09 2.03 1bhyA1 GLU 387 HB3 0.03 0.17 -0.08 -0.04 1.99 2.07 1bhyA1 GLU 387 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 1bhyA1 GLU 387 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 1bhyA1 PRO 388 HA -0.04 0.04 0.31 -0.51 4.44 4.25 1bhyA1 PRO 388 HB2 0.10 0.02 -0.13 -0.04 2.28 2.23 1bhyA1 PRO 388 HB3 0.01 -0.05 -0.19 -0.04 2.02 1.75 1bhyA1 PRO 388 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1bhyA1 PRO 388 HG3 -0.00 0.03 0.04 -0.04 2.03 2.05 1bhyA1 PRO 388 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 1bhyA1 PRO 388 HD3 0.01 0.28 0.30 -0.04 3.65 4.20 1bhyA1 GLN 389 H -0.06 0.55 0.21 -0.55 8.47 8.62 1bhyA1 GLN 389 HA -0.14 0.11 0.68 -0.75 4.36 4.25 1bhyA1 GLN 389 HB2 0.10 0.05 0.12 -0.04 2.15 2.38 1bhyA1 GLN 389 HB3 -0.40 -0.01 -0.02 -0.04 2.02 1.56 1bhyA1 GLN 389 HG2 0.12 0.14 0.08 -0.04 2.40 2.70 1bhyA1 GLN 389 HG3 0.46 -0.08 0.02 -0.04 2.39 2.76 1bhyA1 GLN 389 HE21 0.02 -0.09 -0.05 -0.04 6.97 6.81 1bhyA1 GLN 389 HE22 0.04 0.38 -0.26 -0.04 7.69 7.80 1bhyA1 ARG 390 H -0.50 0.19 0.15 -0.55 8.46 7.75 1bhyA1 ARG 390 HA -0.71 0.34 1.02 -0.75 4.34 4.24 1bhyA1 ARG 390 HB2 -1.29 -0.02 -0.16 -0.04 1.90 0.39 1bhyA1 ARG 390 HB3 -0.50 -0.05 0.02 -0.04 1.80 1.23 1bhyA1 ARG 390 HG2 -0.50 -0.01 -0.16 -0.04 1.67 0.96 1bhyA1 ARG 390 HG3 -1.65 0.00 -0.22 -0.04 1.67 -0.24 1bhyA1 ARG 390 HD2 -0.11 0.58 0.07 -0.04 3.22 3.71 1bhyA1 ARG 390 HD3 -0.18 -0.11 -0.05 -0.04 3.22 2.83 1bhyA1 TYR 391 H -0.17 0.71 0.25 -0.55 8.29 8.52 1bhyA1 TYR 391 HA -0.06 0.18 0.88 -0.75 4.56 4.80 1bhyA1 TYR 391 HB2 -0.03 -0.04 -0.06 -0.04 3.06 2.89 1bhyA1 TYR 391 HB3 -0.02 0.11 -0.04 -0.04 2.98 2.99 1bhyA1 TYR 391 HD2 -0.01 0.04 -0.23 -0.04 7.15 6.91 1bhyA1 TYR 391 HE2 0.07 0.02 -0.15 -0.04 6.85 6.75 1bhyA1 ASP 392 H 0.08 0.34 0.29 -0.55 8.40 8.56 1bhyA1 ASP 392 HA 0.02 0.09 0.64 -0.75 4.63 4.62 1bhyA1 ASP 392 HB2 0.03 -0.01 0.17 -0.04 2.71 2.86 1bhyA1 ASP 392 HB3 0.02 0.04 0.22 -0.04 2.70 2.93 1bhyA1 ALA 393 H 0.11 0.11 -0.27 -0.55 8.40 7.79 1bhyA1 ALA 393 HA 0.01 0.17 0.48 -0.75 4.34 4.24 1bhyA1 ALA 393 HB3 -0.05 0.04 0.03 -0.04 1.41 1.38 1bhyA1 VAL 394 H -0.03 0.73 0.39 -0.55 8.24 8.79 1bhyA1 VAL 394 HA -0.11 0.15 1.13 -0.75 4.13 4.54 1bhyA1 VAL 394 HB -0.07 -0.05 -0.05 -0.04 2.12 1.91 1bhyA1 VAL 394 HG13 0.00 0.03 -0.24 -0.04 0.97 0.72 1bhyA1 VAL 394 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.69 1bhyA1 LEU 395 H -0.09 0.82 0.17 -0.55 8.37 8.73 1bhyA1 LEU 395 HA -0.06 0.20 0.84 -0.75 4.35 4.58 1bhyA1 LEU 395 HB2 -0.11 0.04 0.02 -0.04 1.64 1.55 1bhyA1 LEU 395 HB3 -0.06 0.07 0.25 -0.04 1.64 1.86 1bhyA1 LEU 395 HG -0.01 -0.12 -0.37 -0.04 1.64 1.09 1bhyA1 LEU 395 HD13 -0.02 0.04 -0.32 -0.04 0.93 0.59 1bhyA1 LEU 395 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.76 1bhyA1 VAL 396 H -0.03 1.02 0.37 -0.55 8.24 9.05 1bhyA1 VAL 396 HA -0.02 0.05 0.88 -0.75 4.13 4.30 1bhyA1 VAL 396 HB -0.04 -0.02 0.20 -0.04 2.12 2.23 1bhyA1 VAL 396 HG13 -0.05 -0.05 0.07 -0.04 0.97 0.90 1bhyA1 VAL 396 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.89 1bhyA1 ALA 397 H -0.00 0.66 0.25 -0.55 8.40 8.76 1bhyA1 ALA 397 HA 0.00 0.05 0.75 -0.75 4.34 4.39 1bhyA1 ALA 397 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1bhyA1 ALA 398 H -0.00 0.17 -0.11 -0.55 8.40 7.91 1bhyA1 ALA 398 HA 0.01 0.05 0.59 -0.75 4.34 4.24 1bhyA1 ALA 398 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1bhyA1 GLY 399 H 0.01 0.09 -0.20 -0.55 8.43 7.79 1bhyA1 GLY 399 HA2 0.02 -0.06 0.25 -0.51 4.01 3.71 1bhyA1 GLY 399 HA3 0.02 0.27 0.94 -0.51 4.01 4.74 1bhyA1 ARG 400 H 0.03 0.27 0.18 -0.55 8.46 8.39 1bhyA1 ARG 400 HA -0.00 0.16 0.83 -0.75 4.34 4.58 1bhyA1 ARG 400 HB2 0.02 -0.07 -0.01 -0.04 1.90 1.80 1bhyA1 ARG 400 HB3 0.00 0.00 -0.12 -0.04 1.80 1.65 1bhyA1 ARG 400 HG2 0.01 0.01 -0.20 -0.04 1.67 1.45 1bhyA1 ARG 400 HG3 0.01 0.08 -0.68 -0.04 1.67 1.03 1bhyA1 ARG 400 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.09 1bhyA1 ARG 400 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.06 1bhyA1 ALA 401 H -0.03 0.72 0.27 -0.55 8.40 8.82 1bhyA1 ALA 401 HA -0.09 0.21 0.87 -0.75 4.34 4.58 1bhyA1 ALA 401 HB3 -0.06 0.04 0.07 -0.04 1.41 1.42 1bhyA1 PRO 402 HA -0.18 0.03 0.55 -0.51 4.44 4.33 1bhyA1 PRO 402 HB2 -0.47 0.07 -0.08 -0.04 2.28 1.76 1bhyA1 PRO 402 HB3 -0.68 0.12 -0.08 -0.04 2.02 1.33 1bhyA1 PRO 402 HG2 -0.62 -0.01 -0.15 -0.04 2.03 1.21 1bhyA1 PRO 402 HG3 -2.41 -0.02 -0.22 -0.04 2.03 -0.66 1bhyA1 PRO 402 HD2 -0.31 0.25 0.27 -0.04 3.68 3.85 1bhyA1 PRO 402 HD3 -0.44 0.12 0.17 -0.04 3.65 3.45 1bhyA1 ASN 403 H -0.09 0.69 0.21 -0.55 8.53 8.79 1bhyA1 ASN 403 HA -0.08 0.21 0.79 -0.75 4.76 4.93 1bhyA1 ASN 403 HB2 -0.05 0.04 0.00 -0.04 2.88 2.83 1bhyA1 ASN 403 HB3 -0.05 -0.03 0.10 -0.04 2.79 2.77 1bhyA1 ASN 403 HD21 -0.02 -0.03 -0.17 -0.04 7.03 6.77 1bhyA1 ASN 403 HD22 -0.04 0.42 0.01 -0.04 7.74 8.09 1bhyA1 GLY 404 H -0.11 0.50 -0.14 -0.55 8.43 8.14 1bhyA1 GLY 404 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.77 1bhyA1 GLY 404 HA3 -0.02 0.18 0.21 -0.51 4.01 3.87 1bhyA1 LYS 405 H -0.05 0.19 -0.15 -0.55 8.42 7.87 1bhyA1 LYS 405 HA 0.00 0.03 0.39 -0.75 4.32 3.99 1bhyA1 LYS 405 HB2 -0.03 0.05 0.05 -0.04 1.87 1.89 1bhyA1 LYS 405 HB3 -0.01 0.02 0.08 -0.04 1.79 1.84 1bhyA1 LYS 405 HG2 -0.00 -0.03 0.02 -0.04 1.46 1.41 1bhyA1 LYS 405 HG3 -0.01 -0.06 -0.10 -0.04 1.46 1.25 1bhyA1 LYS 405 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.60 1bhyA1 LYS 405 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1bhyA1 LYS 405 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.82 1bhyA1 LYS 405 HE3 0.01 0.12 -0.18 -0.04 2.99 2.90 1bhyA1 LEU 406 H -0.02 0.44 -0.70 -0.55 8.37 7.54 1bhyA1 LEU 406 HA -0.01 0.21 0.94 -0.75 4.35 4.74 1bhyA1 LEU 406 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 1bhyA1 LEU 406 HB3 -0.03 0.01 0.15 -0.04 1.64 1.73 1bhyA1 LEU 406 HG -0.04 -0.08 -0.13 -0.04 1.64 1.36 1bhyA1 LEU 406 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1bhyA1 LEU 406 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.65 1bhyA1 ILE 407 H 0.02 0.16 -0.10 -0.55 8.25 7.78 1bhyA1 ILE 407 HA -0.04 0.37 1.03 -0.75 4.18 4.79 1bhyA1 ILE 407 HB -0.04 -0.05 0.10 -0.04 1.89 1.86 1bhyA1 ILE 407 HG12 0.02 0.13 0.04 -0.04 1.49 1.64 1bhyA1 ILE 407 HG13 0.12 -0.10 -0.02 -0.04 1.21 1.16 1bhyA1 ILE 407 HG23 -0.07 0.03 -0.07 -0.04 0.93 0.79 1bhyA1 ILE 407 HD13 0.10 -0.03 -0.02 -0.04 0.88 0.88 1bhyA1 SER 408 H 0.04 0.15 0.02 -0.55 8.46 8.13 1bhyA1 SER 408 HA 0.06 0.05 0.35 -0.75 4.49 4.20 1bhyA1 SER 408 HB2 0.12 0.18 0.34 -0.04 3.95 4.54 1bhyA1 SER 408 HB3 0.07 0.04 0.16 -0.04 3.93 4.15 1bhyA1 ALA 409 H 0.11 0.15 -0.06 -0.55 8.40 8.05 1bhyA1 ALA 409 HA 0.23 0.11 0.31 -0.75 4.34 4.24 1bhyA1 ALA 409 HB3 0.04 0.02 -0.04 -0.04 1.41 1.39 1bhyA1 GLU 410 H 0.04 0.02 -0.23 -0.55 8.60 7.88 1bhyA1 GLU 410 HA -0.01 0.19 0.28 -0.75 4.29 4.00 1bhyA1 GLU 410 HB2 0.01 0.06 0.06 -0.04 2.09 2.17 1bhyA1 GLU 410 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 1bhyA1 GLU 410 HG2 0.02 0.09 -0.17 -0.04 2.34 2.24 1bhyA1 GLU 410 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1bhyA1 LYS 411 H 0.07 0.35 -0.58 -0.55 8.42 7.71 1bhyA1 LYS 411 HA 0.04 0.11 0.41 -0.75 4.32 4.12 1bhyA1 LYS 411 HB2 0.16 0.21 -0.19 -0.04 1.87 2.02 1bhyA1 LYS 411 HB3 0.09 0.19 -0.18 -0.04 1.79 1.86 1bhyA1 LYS 411 HG2 0.05 -0.08 -0.10 -0.04 1.46 1.29 1bhyA1 LYS 411 HG3 0.07 -0.17 0.03 -0.04 1.46 1.35 1bhyA1 LYS 411 HD2 0.06 -0.07 0.06 -0.04 1.69 1.70 1bhyA1 LYS 411 HD3 0.07 0.15 0.11 -0.04 1.68 1.96 1bhyA1 LYS 411 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 1bhyA1 LYS 411 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1bhyA1 ALA 412 H -0.11 0.51 -0.38 -0.55 8.40 7.87 1bhyA1 ALA 412 HA -0.09 0.12 0.72 -0.75 4.34 4.34 1bhyA1 ALA 412 HB3 -0.73 -0.00 -0.01 -0.04 1.41 0.63 1bhyA1 GLY 413 H -0.08 0.26 -0.31 -0.55 8.43 7.76 1bhyA1 GLY 413 HA2 -0.04 0.05 0.26 -0.51 4.01 3.78 1bhyA1 GLY 413 HA3 -0.05 0.12 0.59 -0.51 4.01 4.15 1bhyA1 VAL 414 H -0.20 0.12 -0.33 -0.55 8.24 7.29 1bhyA1 VAL 414 HA -0.11 -0.08 0.41 -0.75 4.13 3.59 1bhyA1 VAL 414 HB -0.18 -0.06 0.03 -0.04 2.12 1.88 1bhyA1 VAL 414 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.75 1bhyA1 VAL 414 HG23 -0.40 0.00 -0.05 -0.04 0.95 0.46 1bhyA1 ALA 415 H -0.04 0.02 0.20 -0.55 8.40 8.04 1bhyA1 ALA 415 HA -0.01 0.15 0.75 -0.75 4.34 4.47 1bhyA1 ALA 415 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1bhyA1 VAL 416 H 0.01 0.21 0.11 -0.55 8.24 8.01 1bhyA1 VAL 416 HA 0.03 0.25 1.05 -0.75 4.13 4.71 1bhyA1 VAL 416 HB 0.01 -0.04 -0.06 -0.04 2.12 1.99 1bhyA1 VAL 416 HG13 0.01 0.04 -0.33 -0.04 0.97 0.64 1bhyA1 VAL 416 HG23 0.01 0.01 -0.37 -0.04 0.95 0.56 1bhyA1 THR 417 H 0.07 0.81 0.28 -0.55 8.28 8.90 1bhyA1 THR 417 HA 0.04 0.13 0.49 -0.75 4.39 4.30 1bhyA1 THR 417 HB 0.08 -0.00 0.18 -0.04 4.32 4.54 1bhyA1 THR 417 HG23 0.09 0.12 0.03 -0.04 1.22 1.43 1bhyA1 ASP 418 H 0.04 0.17 0.20 -0.55 8.40 8.26 1bhyA1 ASP 418 HA 0.02 0.17 0.44 -0.75 4.63 4.50 1bhyA1 ASP 418 HB2 0.03 -0.05 0.13 -0.04 2.71 2.79 1bhyA1 ASP 418 HB3 0.02 0.05 0.07 -0.04 2.70 2.81 1bhyA1 ARG 419 H 0.08 -0.02 -0.24 -0.55 8.46 7.73 1bhyA1 ARG 419 HA 0.04 0.14 0.47 -0.75 4.34 4.23 1bhyA1 ARG 419 HB2 0.13 -0.02 0.10 -0.04 1.90 2.07 1bhyA1 ARG 419 HB3 0.32 -0.08 0.03 -0.04 1.80 2.02 1bhyA1 ARG 419 HG2 0.22 -0.01 0.03 -0.04 1.67 1.88 1bhyA1 ARG 419 HG3 0.25 0.00 0.05 -0.04 1.67 1.93 1bhyA1 ARG 419 HD2 0.07 0.00 0.03 -0.04 3.22 3.28 1bhyA1 ARG 419 HD3 0.09 -0.01 0.04 -0.04 3.22 3.30 1bhyA1 GLY 420 H 0.04 0.15 -0.41 -0.55 8.43 7.66 1bhyA1 GLY 420 HA2 -0.06 0.04 0.21 -0.51 4.01 3.70 1bhyA1 GLY 420 HA3 -0.18 0.27 0.84 -0.51 4.01 4.43 1bhyA1 PHE 421 H 0.21 -0.08 -0.03 -0.55 8.34 7.89 1bhyA1 PHE 421 HA -0.00 0.34 0.76 -0.75 4.62 4.97 1bhyA1 PHE 421 HB2 0.00 -0.15 -0.03 -0.04 3.15 2.93 1bhyA1 PHE 421 HB3 -0.00 0.29 -0.03 -0.04 3.06 3.28 1bhyA1 PHE 421 HD2 0.00 -0.06 -0.52 -0.04 7.28 6.66 1bhyA1 PHE 421 HE2 0.00 0.01 -0.11 -0.04 7.38 7.24 1bhyA1 PHE 421 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 1bhyA1 ILE 422 H 0.17 0.54 0.10 -0.55 8.25 8.51 1bhyA1 ILE 422 HA 0.05 0.21 0.79 -0.75 4.18 4.48 1bhyA1 ILE 422 HB 0.05 -0.07 0.03 -0.04 1.89 1.86 1bhyA1 ILE 422 HG12 0.02 0.10 -0.16 -0.04 1.49 1.42 1bhyA1 ILE 422 HG13 0.03 -0.05 -0.23 -0.04 1.21 0.91 1bhyA1 ILE 422 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 1bhyA1 ILE 422 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 1bhyA1 GLU 423 H 0.05 0.07 0.01 -0.55 8.60 8.18 1bhyA1 GLU 423 HA 0.03 0.11 0.41 -0.75 4.29 4.09 1bhyA1 GLU 423 HB2 0.02 0.07 -0.18 -0.04 2.09 1.96 1bhyA1 GLU 423 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1bhyA1 GLU 423 HG2 0.03 -0.06 0.08 -0.04 2.34 2.35 1bhyA1 GLU 423 HG3 0.02 0.02 -0.00 -0.04 2.34 2.33 1bhyA1 VAL 424 H 0.02 0.13 0.21 -0.55 8.24 8.05 1bhyA1 VAL 424 HA 0.02 0.29 0.69 -0.75 4.13 4.39 1bhyA1 VAL 424 HB 0.02 -0.01 -0.21 -0.04 2.12 1.89 1bhyA1 VAL 424 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 1bhyA1 VAL 424 HG23 0.02 -0.00 -0.36 -0.04 0.95 0.57 1bhyA1 ASP 425 H 0.06 0.41 0.12 -0.55 8.40 8.43 1bhyA1 ASP 425 HA 0.06 0.25 0.98 -0.75 4.63 5.16 1bhyA1 ASP 425 HB2 0.08 -0.06 0.15 -0.04 2.71 2.84 1bhyA1 ASP 425 HB3 0.05 0.10 -0.02 -0.04 2.70 2.80 1bhyA1 LYS 426 H 0.11 0.00 0.16 -0.55 8.42 8.14 1bhyA1 LYS 426 HA 0.16 0.09 0.35 -0.75 4.32 4.16 1bhyA1 LYS 426 HB2 0.23 0.02 0.10 -0.04 1.87 2.18 1bhyA1 LYS 426 HB3 0.26 0.02 0.12 -0.04 1.79 2.15 1bhyA1 LYS 426 HG2 0.09 0.09 0.07 -0.04 1.46 1.66 1bhyA1 LYS 426 HG3 0.11 -0.00 0.10 -0.04 1.46 1.63 1bhyA1 LYS 426 HD2 0.05 0.04 0.05 -0.04 1.69 1.79 1bhyA1 LYS 426 HD3 0.05 0.03 0.06 -0.04 1.68 1.78 1bhyA1 LYS 426 HE2 0.11 0.00 0.29 -0.04 2.99 3.34 1bhyA1 LYS 426 HE3 0.08 0.06 0.07 -0.04 2.99 3.16 1bhyA1 GLN 427 H 0.10 -0.04 -0.89 -0.55 8.47 7.11 1bhyA1 GLN 427 HA -0.04 0.34 0.85 -0.75 4.36 4.75 1bhyA1 GLN 427 HB2 0.08 -0.08 0.04 -0.04 2.15 2.15 1bhyA1 GLN 427 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 1bhyA1 GLN 427 HG2 -0.35 0.29 -0.03 -0.04 2.40 2.27 1bhyA1 GLN 427 HG3 0.08 -0.12 -0.10 -0.04 2.39 2.21 1bhyA1 GLN 427 HE21 -0.05 0.06 0.04 -0.04 6.97 6.98 1bhyA1 GLN 427 HE22 -0.23 -0.03 0.09 -0.04 7.69 7.48 1bhyA1 MET 428 H 0.06 1.05 0.12 -0.55 8.47 9.15 1bhyA1 MET 428 HA 0.02 0.00 0.35 -0.75 4.52 4.13 1bhyA1 MET 428 HB2 -0.14 0.37 0.24 -0.04 2.15 2.57 1bhyA1 MET 428 HB3 -0.03 -0.07 0.14 -0.04 2.03 2.02 1bhyA1 MET 428 HG2 -0.13 -0.01 -0.17 -0.04 2.63 2.27 1bhyA1 MET 428 HG3 -0.15 -0.09 -0.03 -0.04 2.56 2.25 1bhyA1 MET 428 HE3 -0.11 0.03 0.06 -0.04 2.10 2.05 1bhyA1 ARG 429 H 0.18 -0.04 -0.53 -0.55 8.46 7.52 1bhyA1 ARG 429 HA 0.15 0.08 0.21 -0.75 4.34 4.03 1bhyA1 ARG 429 HB2 0.07 -0.19 -0.01 -0.04 1.90 1.72 1bhyA1 ARG 429 HB3 -0.03 0.24 -0.11 -0.04 1.80 1.86 1bhyA1 ARG 429 HG2 0.42 0.04 -0.06 -0.04 1.67 2.03 1bhyA1 ARG 429 HG3 0.16 -0.14 -0.02 -0.04 1.67 1.64 1bhyA1 ARG 429 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.16 1bhyA1 ARG 429 HD3 -0.03 0.30 0.06 -0.04 3.22 3.52 1bhyA1 THR 430 H -0.12 0.81 0.34 -0.55 8.28 8.77 1bhyA1 THR 430 HA -0.01 0.21 0.76 -0.75 4.39 4.59 1bhyA1 THR 430 HB -0.06 -0.18 0.21 -0.04 4.32 4.25 1bhyA1 THR 430 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.06 1bhyA1 ASN 431 H -0.04 0.07 0.18 -0.55 8.53 8.20 1bhyA1 ASN 431 HA -0.02 0.07 0.31 -0.75 4.76 4.37 1bhyA1 ASN 431 HB2 -0.01 0.03 0.12 -0.04 2.88 2.97 1bhyA1 ASN 431 HB3 -0.01 -0.03 0.15 -0.04 2.79 2.86 1bhyA1 ASN 431 HD21 -0.03 0.44 0.09 -0.04 7.03 7.50 1bhyA1 ASN 431 HD22 -0.02 -0.04 0.03 -0.04 7.74 7.67 1bhyA1 VAL 432 H -0.10 -0.05 -0.30 -0.55 8.24 7.24 1bhyA1 VAL 432 HA -0.03 0.17 0.52 -0.75 4.13 4.03 1bhyA1 VAL 432 HB -0.24 -0.08 0.12 -0.04 2.12 1.88 1bhyA1 VAL 432 HG13 -0.12 -0.03 0.00 -0.04 0.97 0.79 1bhyA1 VAL 432 HG23 -0.10 0.02 -0.27 -0.04 0.95 0.56 1bhyA1 PRO 433 HA -0.07 0.08 0.29 -0.51 4.44 4.22 1bhyA1 PRO 433 HB2 0.06 0.01 0.02 -0.04 2.28 2.33 1bhyA1 PRO 433 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1bhyA1 PRO 433 HG2 0.02 -0.01 0.12 -0.04 2.03 2.11 1bhyA1 PRO 433 HG3 0.00 0.05 0.13 -0.04 2.03 2.17 1bhyA1 PRO 433 HD2 0.05 0.02 0.25 -0.04 3.68 3.96 1bhyA1 PRO 433 HD3 -0.00 0.58 0.56 -0.04 3.65 4.74 1bhyA1 HIS 434 H 0.12 0.10 -0.32 -0.55 8.41 7.77 1bhyA1 HIS 434 HA -0.26 0.22 0.89 -0.75 4.63 4.72 1bhyA1 HIS 434 HB2 -0.03 0.13 0.22 -0.04 3.26 3.54 1bhyA1 HIS 434 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.11 1bhyA1 HIS 434 HD2 -0.27 0.50 0.23 -0.04 6.97 7.38 1bhyA1 HIS 434 HE1 -0.14 -0.06 0.06 -0.04 7.75 7.56 1bhyA1 ILE 435 H -0.43 0.53 -0.08 -0.55 8.25 7.72 1bhyA1 ILE 435 HA -0.45 0.23 1.07 -0.75 4.18 4.27 1bhyA1 ILE 435 HB -0.45 -0.01 0.17 -0.04 1.89 1.56 1bhyA1 ILE 435 HG12 -0.52 -0.02 0.05 -0.04 1.49 0.96 1bhyA1 ILE 435 HG13 -0.93 0.05 -0.24 -0.04 1.21 0.05 1bhyA1 ILE 435 HG23 -0.31 -0.04 -0.08 -0.04 0.93 0.47 1bhyA1 ILE 435 HD13 -0.49 0.00 -0.01 -0.04 0.88 0.34 1bhyA1 TYR 436 H -0.21 0.62 0.34 -0.55 8.29 8.48 1bhyA1 TYR 436 HA -0.07 0.17 0.92 -0.75 4.56 4.82 1bhyA1 TYR 436 HB2 -0.09 -0.13 -0.04 -0.04 3.06 2.76 1bhyA1 TYR 436 HB3 -0.07 0.04 -0.08 -0.04 2.98 2.83 1bhyA1 TYR 436 HD2 -0.07 -0.06 -0.33 -0.04 7.15 6.65 1bhyA1 TYR 436 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.70 1bhyA1 ALA 437 H 0.07 0.68 0.29 -0.55 8.40 8.90 1bhyA1 ALA 437 HA 0.01 0.33 0.92 -0.75 4.34 4.83 1bhyA1 ALA 437 HB3 0.01 -0.01 -0.03 -0.04 1.41 1.35 1bhyA1 ILE 438 H -0.03 0.51 0.33 -0.55 8.25 8.50 1bhyA1 ILE 438 HA -0.08 0.21 0.71 -0.75 4.18 4.26 1bhyA1 ILE 438 HB -0.13 -0.10 -0.05 -0.04 1.89 1.58 1bhyA1 ILE 438 HG12 -0.07 0.19 -0.17 -0.04 1.49 1.40 1bhyA1 ILE 438 HG13 -0.08 -0.21 -0.21 -0.04 1.21 0.67 1bhyA1 ILE 438 HG23 -0.10 0.05 -0.45 -0.04 0.93 0.39 1bhyA1 ILE 438 HD13 -0.12 0.02 -0.29 -0.04 0.88 0.45 1bhyA1 GLY 439 H -0.11 0.21 0.11 -0.55 8.43 8.09 1bhyA1 GLY 439 HA2 -0.07 0.03 0.33 -0.51 4.01 3.80 1bhyA1 GLY 439 HA3 -0.05 -0.06 0.49 -0.51 4.01 3.88 1bhyA1 ASP 440 H -0.01 0.04 0.16 -0.55 8.40 8.04 1bhyA1 ASP 440 HA 0.07 0.22 0.23 -0.75 4.63 4.40 1bhyA1 ASP 440 HB2 0.00 -0.12 -0.09 -0.04 2.71 2.46 1bhyA1 ASP 440 HB3 0.04 0.12 -0.12 -0.04 2.70 2.69 1bhyA1 ILE 441 H 0.01 0.03 -0.36 -0.55 8.25 7.38 1bhyA1 ILE 441 HA -0.06 0.08 0.35 -0.75 4.18 3.80 1bhyA1 ILE 441 HB -0.02 -0.11 -0.03 -0.04 1.89 1.69 1bhyA1 ILE 441 HG12 0.00 0.06 -0.11 -0.04 1.49 1.40 1bhyA1 ILE 441 HG13 -0.06 0.01 0.03 -0.04 1.21 1.15 1bhyA1 ILE 441 HG23 0.01 0.09 -0.15 -0.04 0.93 0.83 1bhyA1 ILE 441 HD13 -0.03 0.01 -0.33 -0.04 0.88 0.49 1bhyA1 VAL 442 H 0.09 0.22 -0.51 -0.55 8.24 7.49 1bhyA1 VAL 442 HA 0.12 0.25 0.37 -0.75 4.13 4.11 1bhyA1 VAL 442 HB 0.02 -0.06 -0.21 -0.04 2.12 1.83 1bhyA1 VAL 442 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1bhyA1 VAL 442 HG23 0.01 0.04 -0.23 -0.04 0.95 0.72 1bhyA1 GLY 443 H 0.14 0.26 -0.13 -0.55 8.43 8.15 1bhyA1 GLY 443 HA2 -0.72 -0.00 0.22 -0.51 4.01 3.00 1bhyA1 GLY 443 HA3 -0.23 0.13 0.33 -0.51 4.01 3.73 1bhyA1 GLN 444 H -0.26 0.11 0.07 -0.55 8.47 7.84 1bhyA1 GLN 444 HA 0.02 -0.15 0.39 -0.75 4.36 3.87 1bhyA1 GLN 444 HB2 -0.08 0.06 0.09 -0.04 2.15 2.18 1bhyA1 GLN 444 HB3 -0.00 0.02 0.04 -0.04 2.02 2.04 1bhyA1 GLN 444 HG2 0.03 0.01 -0.01 -0.04 2.40 2.39 1bhyA1 GLN 444 HG3 0.02 0.06 0.04 -0.04 2.39 2.47 1bhyA1 GLN 444 HE21 0.07 -0.05 0.06 -0.04 6.97 7.01 1bhyA1 GLN 444 HE22 0.09 0.09 0.04 -0.04 7.69 7.87 1bhyA1 PRO 445 HA 0.02 -0.00 0.37 -0.51 4.44 4.32 1bhyA1 PRO 445 HB2 -0.01 -0.00 -0.12 -0.04 2.28 2.10 1bhyA1 PRO 445 HB3 0.02 0.06 0.03 -0.04 2.02 2.09 1bhyA1 PRO 445 HG2 -0.01 -0.09 0.08 -0.04 2.03 1.97 1bhyA1 PRO 445 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 1bhyA1 PRO 445 HD2 0.04 0.12 0.22 -0.04 3.68 4.02 1bhyA1 PRO 445 HD3 0.02 0.13 0.17 -0.04 3.65 3.93 1bhyA1 MET 446 H 0.03 0.13 0.09 -0.55 8.47 8.18 1bhyA1 MET 446 HA 0.01 0.13 0.50 -0.75 4.52 4.40 1bhyA1 MET 446 HB2 0.03 -0.02 0.18 -0.04 2.15 2.31 1bhyA1 MET 446 HB3 0.02 -0.09 0.02 -0.04 2.03 1.93 1bhyA1 MET 446 HG2 0.13 0.15 -0.08 -0.04 2.63 2.79 1bhyA1 MET 446 HG3 0.11 -0.06 -0.01 -0.04 2.56 2.56 1bhyA1 MET 446 HE3 0.19 0.09 -0.18 -0.04 2.10 2.16 1bhyA1 LEU 447 H -0.10 0.36 0.23 -0.55 8.37 8.31 1bhyA1 LEU 447 HA -0.13 0.14 0.77 -0.75 4.35 4.38 1bhyA1 LEU 447 HB2 -0.36 0.05 0.07 -0.04 1.64 1.36 1bhyA1 LEU 447 HB3 -0.83 -0.07 0.01 -0.04 1.64 0.71 1bhyA1 LEU 447 HG -0.08 -0.07 -0.73 -0.04 1.64 0.72 1bhyA1 LEU 447 HD13 -0.01 0.10 -0.10 -0.04 0.93 0.88 1bhyA1 LEU 447 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.87 1bhyA1 ALA 448 H -0.13 0.23 0.15 -0.55 8.40 8.10 1bhyA1 ALA 448 HA -0.09 -0.05 0.41 -0.75 4.34 3.86 1bhyA1 ALA 448 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1bhyA1 HIS 449 H -0.59 0.09 -0.28 -0.55 8.41 7.09 1bhyA1 HIS 449 HA 0.01 0.12 0.42 -0.75 4.63 4.43 1bhyA1 HIS 449 HB2 0.03 0.10 0.04 -0.04 3.26 3.40 1bhyA1 HIS 449 HB3 -0.00 0.03 0.04 -0.04 3.20 3.22 1bhyA1 HIS 449 HD2 -0.04 0.04 -0.13 -0.04 6.97 6.79 1bhyA1 HIS 449 HE1 -0.05 -0.02 0.02 -0.04 7.75 7.66 1bhyA1 LYS 450 H -0.36 0.10 -0.16 -0.55 8.42 7.44 1bhyA1 LYS 450 HA 0.22 0.13 0.34 -0.75 4.32 4.26 1bhyA1 LYS 450 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 1bhyA1 LYS 450 HB3 -0.08 -0.04 0.20 -0.04 1.79 1.83 1bhyA1 LYS 450 HG2 -0.12 -0.15 -0.40 -0.04 1.46 0.76 1bhyA1 LYS 450 HG3 0.16 0.04 -0.00 -0.04 1.46 1.61 1bhyA1 LYS 450 HD2 0.06 0.07 -0.13 -0.04 1.69 1.65 1bhyA1 LYS 450 HD3 0.02 0.15 -0.07 -0.04 1.68 1.74 1bhyA1 LYS 450 HE2 -0.02 -0.02 -0.17 -0.04 2.99 2.73 1bhyA1 LYS 450 HE3 -0.08 -0.27 -0.13 -0.04 2.99 2.47 1bhyA1 ALA 451 H -0.10 0.40 -0.09 -0.55 8.40 8.06 1bhyA1 ALA 451 HA -0.13 -0.07 0.31 -0.75 4.34 3.70 1bhyA1 ALA 451 HB3 -0.09 -0.03 0.06 -0.04 1.41 1.31 1bhyA1 VAL 452 H -0.06 0.45 -0.27 -0.55 8.24 7.81 1bhyA1 VAL 452 HA -0.14 0.11 0.42 -0.75 4.13 3.77 1bhyA1 VAL 452 HB -0.12 0.05 0.12 -0.04 2.12 2.13 1bhyA1 VAL 452 HG13 -0.20 0.02 -0.04 -0.04 0.97 0.71 1bhyA1 VAL 452 HG23 -0.13 0.09 0.01 -0.04 0.95 0.88 1bhyA1 HIS 453 H 0.08 0.45 -0.22 -0.55 8.41 8.18 1bhyA1 HIS 453 HA -0.05 0.05 0.44 -0.75 4.63 4.31 1bhyA1 HIS 453 HB2 0.28 0.14 0.25 -0.04 3.26 3.90 1bhyA1 HIS 453 HB3 0.73 -0.04 0.07 -0.04 3.20 3.91 1bhyA1 HIS 453 HD2 0.03 0.17 0.08 -0.04 6.97 7.21 1bhyA1 HIS 453 HE1 -0.10 0.03 -0.01 -0.04 7.75 7.63 1bhyA1 GLU 454 H -0.38 0.50 0.06 -0.55 8.60 8.24 1bhyA1 GLU 454 HA -0.53 0.06 0.32 -0.75 4.29 3.38 1bhyA1 GLU 454 HB2 -0.28 -0.14 0.09 -0.04 2.09 1.72 1bhyA1 GLU 454 HB3 -0.34 0.09 0.08 -0.04 1.99 1.78 1bhyA1 GLU 454 HG2 -1.59 0.06 0.03 -0.04 2.34 0.80 1bhyA1 GLU 454 HG3 -0.66 0.18 -0.01 -0.04 2.34 1.81 1bhyA1 GLY 455 H -0.14 0.47 -0.46 -0.55 8.43 7.75 1bhyA1 GLY 455 HA2 -0.14 -0.13 0.24 -0.51 4.01 3.47 1bhyA1 GLY 455 HA3 -0.11 0.12 0.28 -0.51 4.01 3.79 1bhyA1 HIS 456 H 0.16 0.48 -0.13 -0.55 8.41 8.38 1bhyA1 HIS 456 HA -0.10 0.04 0.48 -0.75 4.63 4.30 1bhyA1 HIS 456 HB2 -0.04 0.08 0.14 -0.04 3.26 3.41 1bhyA1 HIS 456 HB3 -0.03 -0.02 -0.01 -0.04 3.20 3.09 1bhyA1 HIS 456 HD2 -0.04 0.01 -0.03 -0.04 6.97 6.86 1bhyA1 HIS 456 HE1 -0.20 -0.09 -0.04 -0.04 7.75 7.37 1bhyA1 VAL 457 H 0.02 0.42 -0.13 -0.55 8.24 8.00 1bhyA1 VAL 457 HA -0.00 0.03 0.28 -0.75 4.13 3.68 1bhyA1 VAL 457 HB -0.00 -0.04 -0.28 -0.04 2.12 1.76 1bhyA1 VAL 457 HG13 0.19 0.01 -0.12 -0.04 0.97 1.02 1bhyA1 VAL 457 HG23 -0.06 0.04 -0.22 -0.04 0.95 0.67 1bhyA1 ALA 458 H -0.18 0.53 -0.08 -0.55 8.40 8.12 1bhyA1 ALA 458 HA -0.64 0.13 0.36 -0.75 4.34 3.44 1bhyA1 ALA 458 HB3 -0.33 -0.01 -0.03 -0.04 1.41 0.99 1bhyA1 ALA 459 H -0.18 0.42 -0.32 -0.55 8.40 7.77 1bhyA1 ALA 459 HA -0.16 -0.02 0.28 -0.75 4.34 3.68 1bhyA1 ALA 459 HB3 -0.14 -0.01 0.10 -0.04 1.41 1.31 1bhyA1 GLU 460 H -0.12 0.53 -0.28 -0.55 8.60 8.18 1bhyA1 GLU 460 HA -0.13 0.02 0.34 -0.75 4.29 3.77 1bhyA1 GLU 460 HB2 -0.04 0.14 0.12 -0.04 2.09 2.26 1bhyA1 GLU 460 HB3 0.05 -0.08 -0.13 -0.04 1.99 1.79 1bhyA1 GLU 460 HG2 0.09 -0.02 -0.04 -0.04 2.34 2.32 1bhyA1 GLU 460 HG3 0.01 0.12 0.01 -0.04 2.34 2.44 1bhyA1 ASN 461 H -0.21 0.51 -0.02 -0.55 8.53 8.26 1bhyA1 ASN 461 HA -0.06 0.31 0.53 -0.75 4.76 4.79 1bhyA1 ASN 461 HB2 -0.55 0.07 0.19 -0.04 2.88 2.55 1bhyA1 ASN 461 HB3 0.02 -0.03 0.07 -0.04 2.79 2.80 1bhyA1 ASN 461 HD21 -0.17 0.24 0.20 -0.04 7.03 7.26 1bhyA1 ASN 461 HD22 -0.23 0.35 0.14 -0.04 7.74 7.96 1bhyA1 CYS 462 H -0.26 0.56 -0.16 -0.55 8.50 8.10 1bhyA1 CYS 462 HA 0.15 -0.02 0.32 -0.75 4.58 4.27 1bhyA1 CYS 462 HB2 -0.09 0.30 0.14 -0.04 2.97 3.28 1bhyA1 CYS 462 HB3 0.01 -0.09 -0.08 -0.04 2.97 2.77 1bhyA1 ALA 463 H -0.17 0.33 -0.57 -0.55 8.40 7.45 1bhyA1 ALA 463 HA -0.11 0.06 0.67 -0.75 4.34 4.21 1bhyA1 ALA 463 HB3 -0.38 -0.01 0.13 -0.04 1.41 1.11 1bhyA1 GLY 464 H -0.05 0.80 -0.30 -0.55 8.43 8.33 1bhyA1 GLY 464 HA2 0.03 -0.01 0.34 -0.51 4.01 3.85 1bhyA1 GLY 464 HA3 0.02 -0.07 0.34 -0.51 4.01 3.79 1bhyA1 HIS 465 H -0.11 0.44 -0.24 -0.55 8.41 7.95 1bhyA1 HIS 465 HA -0.00 0.04 0.55 -0.75 4.63 4.46 1bhyA1 HIS 465 HB2 -0.03 -0.03 -0.15 -0.04 3.26 3.02 1bhyA1 HIS 465 HB3 -0.01 -0.06 -0.04 -0.04 3.20 3.04 1bhyA1 HIS 465 HD2 0.01 0.05 -0.33 -0.04 6.97 6.65 1bhyA1 HIS 465 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1bhyA1 LYS 466 H 0.05 0.12 0.06 -0.55 8.42 8.09 1bhyA1 LYS 466 HA -0.06 0.21 0.80 -0.75 4.32 4.51 1bhyA1 LYS 466 HB2 -0.00 -0.05 0.03 -0.04 1.87 1.80 1bhyA1 LYS 466 HB3 -0.06 0.00 0.03 -0.04 1.79 1.72 1bhyA1 LYS 466 HG2 0.04 -0.02 0.03 -0.04 1.46 1.48 1bhyA1 LYS 466 HG3 0.07 -0.04 0.01 -0.04 1.46 1.46 1bhyA1 LYS 466 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 1bhyA1 LYS 466 HD3 0.03 0.00 -0.06 -0.04 1.68 1.62 1bhyA1 LYS 466 HE2 0.05 -0.05 -0.05 -0.04 2.99 2.90 1bhyA1 LYS 466 HE3 0.05 0.12 -0.34 -0.04 2.99 2.77 1bhyA1 ALA 467 H -0.24 0.25 0.05 -0.55 8.40 7.92 1bhyA1 ALA 467 HA -0.15 0.18 0.91 -0.75 4.34 4.53 1bhyA1 ALA 467 HB3 -0.06 0.02 -0.07 -0.04 1.41 1.26 1bhyA1 TYR 468 H 0.06 0.18 0.10 -0.55 8.29 8.08 1bhyA1 TYR 468 HA 0.07 0.30 0.87 -0.75 4.56 5.04 1bhyA1 TYR 468 HB2 0.04 -0.05 -0.17 -0.04 3.06 2.84 1bhyA1 TYR 468 HB3 0.05 0.04 -0.12 -0.04 2.98 2.90 1bhyA1 TYR 468 HD2 0.04 -0.04 -0.13 -0.04 7.15 6.98 1bhyA1 TYR 468 HE2 0.03 0.02 -0.13 -0.04 6.85 6.73 1bhyA1 PHE 469 H 0.26 0.88 0.30 -0.55 8.34 9.23 1bhyA1 PHE 469 HA 0.04 0.01 0.50 -0.75 4.62 4.41 1bhyA1 PHE 469 HB2 0.03 0.02 0.11 -0.04 3.15 3.26 1bhyA1 PHE 469 HB3 0.04 0.01 0.19 -0.04 3.06 3.26 1bhyA1 PHE 469 HD2 0.02 0.05 -0.05 -0.04 7.28 7.27 1bhyA1 PHE 469 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 1bhyA1 PHE 469 HZ -0.00 -0.04 0.03 -0.04 7.32 7.27 1bhyA1 ASP 470 H 0.03 0.17 0.17 -0.55 8.40 8.22 1bhyA1 ASP 470 HA -0.01 0.23 0.79 -0.75 4.63 4.88 1bhyA1 ASP 470 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 1bhyA1 ASP 470 HB3 0.08 -0.01 -0.05 -0.04 2.70 2.69 1bhyA1 ALA 471 H -0.39 -0.03 -0.01 -0.55 8.40 7.43 1bhyA1 ALA 471 HA -0.19 0.05 0.44 -0.75 4.34 3.88 1bhyA1 ALA 471 HB3 -0.49 0.01 0.06 -0.04 1.41 0.95 1bhyA1 ARG 472 H -0.12 0.13 0.21 -0.55 8.46 8.13 1bhyA1 ARG 472 HA -0.10 0.20 0.62 -0.75 4.34 4.30 1bhyA1 ARG 472 HB2 -0.04 -0.05 0.14 -0.04 1.90 1.90 1bhyA1 ARG 472 HB3 -0.05 0.07 0.11 -0.04 1.80 1.88 1bhyA1 ARG 472 HG2 -0.05 0.06 0.12 -0.04 1.67 1.76 1bhyA1 ARG 472 HG3 -0.04 -0.09 0.02 -0.04 1.67 1.51 1bhyA1 ARG 472 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 1bhyA1 ARG 472 HD3 -0.02 0.27 -0.02 -0.04 3.22 3.41 1bhyA1 VAL 473 H -0.12 0.09 -0.18 -0.55 8.24 7.48 1bhyA1 VAL 473 HA -0.00 0.03 0.82 -0.75 4.13 4.22 1bhyA1 VAL 473 HB -0.01 -0.06 -0.59 -0.04 2.12 1.41 1bhyA1 VAL 473 HG13 0.20 0.00 -0.09 -0.04 0.97 1.04 1bhyA1 VAL 473 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 1bhyA1 ILE 474 H 0.03 0.20 0.13 -0.55 8.25 8.06 1bhyA1 ILE 474 HA -0.07 0.23 0.88 -0.75 4.18 4.47 1bhyA1 ILE 474 HB 0.04 -0.00 0.09 -0.04 1.89 1.98 1bhyA1 ILE 474 HG12 0.13 -0.02 -0.07 -0.04 1.49 1.48 1bhyA1 ILE 474 HG13 -0.04 0.02 -0.46 -0.04 1.21 0.69 1bhyA1 ILE 474 HG23 0.19 -0.00 -0.13 -0.04 0.93 0.94 1bhyA1 ILE 474 HD13 0.22 0.01 -0.06 -0.04 0.88 1.00 1bhyA1 PRO 475 HA 0.04 0.20 0.61 -0.51 4.44 4.78 1bhyA1 PRO 475 HB2 -0.25 -0.03 -0.17 -0.04 2.28 1.79 1bhyA1 PRO 475 HB3 0.49 0.03 -0.04 -0.04 2.02 2.45 1bhyA1 PRO 475 HG2 -0.98 -0.04 0.02 -0.04 2.03 0.99 1bhyA1 PRO 475 HG3 -1.46 0.07 -0.04 -0.04 2.03 0.56 1bhyA1 PRO 475 HD2 -0.35 0.05 0.16 -0.04 3.68 3.49 1bhyA1 PRO 475 HD3 -0.72 0.24 0.03 -0.04 3.65 3.16 1bhyA1 GLY 476 H -0.84 0.57 0.37 -0.55 8.43 7.99 1bhyA1 GLY 476 HA2 -0.34 0.13 0.85 -0.51 4.01 4.14 1bhyA1 GLY 476 HA3 -1.20 -0.00 0.29 -0.51 4.01 2.59 1bhyA1 VAL 477 H -0.22 0.21 0.08 -0.55 8.24 7.76 1bhyA1 VAL 477 HA -0.22 0.29 0.89 -0.75 4.13 4.34 1bhyA1 VAL 477 HB -0.65 -0.05 -0.03 -0.04 2.12 1.34 1bhyA1 VAL 477 HG13 -0.83 0.00 -0.26 -0.04 0.97 -0.16 1bhyA1 VAL 477 HG23 -0.18 0.02 -0.41 -0.04 0.95 0.33 1bhyA1 ALA 478 H 0.09 0.60 0.26 -0.55 8.40 8.81 1bhyA1 ALA 478 HA 0.03 0.07 0.68 -0.75 4.34 4.36 1bhyA1 ALA 478 HB3 -0.07 0.00 0.17 -0.04 1.41 1.48 1bhyA1 TYR 479 H 0.24 0.19 -0.02 -0.55 8.29 8.15 1bhyA1 TYR 479 HA 0.07 0.08 0.66 -0.75 4.56 4.62 1bhyA1 TYR 479 HB2 0.05 -0.00 0.06 -0.04 3.06 3.12 1bhyA1 TYR 479 HB3 0.07 0.09 0.15 -0.04 2.98 3.25 1bhyA1 TYR 479 HD2 0.04 0.01 -0.03 -0.04 7.15 7.13 1bhyA1 TYR 479 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1bhyA1 THR 480 H 0.06 -0.09 -0.73 -0.55 8.28 6.97 1bhyA1 THR 480 HA 0.19 0.14 0.36 -0.75 4.39 4.33 1bhyA1 THR 480 HB 0.59 0.02 -0.02 -0.04 4.32 4.86 1bhyA1 THR 480 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.93 1bhyA1 SER 481 H 0.44 0.20 -0.04 -0.55 8.46 8.52 1bhyA1 SER 481 HA 0.19 0.01 0.79 -0.75 4.49 4.73 1bhyA1 SER 481 HB2 0.16 0.00 0.02 -0.04 3.95 4.09 1bhyA1 SER 481 HB3 0.13 0.09 -0.04 -0.04 3.93 4.08 1bhyA1 PRO 482 HA 0.13 0.10 0.22 -0.51 4.44 4.38 1bhyA1 PRO 482 HB2 -0.01 -0.09 -0.13 -0.04 2.28 2.01 1bhyA1 PRO 482 HB3 0.02 0.11 -0.01 -0.04 2.02 2.11 1bhyA1 PRO 482 HG2 0.25 -0.08 -0.24 -0.04 2.03 1.92 1bhyA1 PRO 482 HG3 0.03 0.05 -0.21 -0.04 2.03 1.86 1bhyA1 PRO 482 HD2 -0.01 0.20 0.34 -0.04 3.68 4.16 1bhyA1 PRO 482 HD3 0.02 0.15 0.12 -0.04 3.65 3.89 1bhyA1 GLU 483 H 0.08 0.08 -0.17 -0.55 8.60 8.05 1bhyA1 GLU 483 HA 0.05 0.14 0.44 -0.75 4.29 4.17 1bhyA1 GLU 483 HB2 0.02 -0.08 0.14 -0.04 2.09 2.13 1bhyA1 GLU 483 HB3 -0.09 0.08 0.08 -0.04 1.99 2.02 1bhyA1 GLU 483 HG2 0.11 0.19 0.00 -0.04 2.34 2.61 1bhyA1 GLU 483 HG3 0.11 -0.03 0.10 -0.04 2.34 2.48 1bhyA1 VAL 484 H -0.02 0.23 0.24 -0.55 8.24 8.14 1bhyA1 VAL 484 HA -0.05 0.19 0.80 -0.75 4.13 4.30 1bhyA1 VAL 484 HB -0.00 -0.15 0.21 -0.04 2.12 2.14 1bhyA1 VAL 484 HG13 -0.22 -0.01 -0.17 -0.04 0.97 0.53 1bhyA1 VAL 484 HG23 -0.10 0.05 -0.10 -0.04 0.95 0.75 1bhyA1 ALA 485 H 0.04 0.93 0.35 -0.55 8.40 9.17 1bhyA1 ALA 485 HA 0.15 0.26 1.13 -0.75 4.34 5.12 1bhyA1 ALA 485 HB3 -0.00 -0.03 -0.12 -0.04 1.41 1.22 1bhyA1 TRP 486 H -0.20 0.56 0.33 -0.55 7.97 8.11 1bhyA1 TRP 486 HA -0.10 0.19 0.79 -0.75 4.62 4.74 1bhyA1 TRP 486 HB2 -0.07 0.15 0.34 -0.04 3.23 3.62 1bhyA1 TRP 486 HB3 -0.07 -0.12 0.18 -0.04 3.23 3.18 1bhyA1 TRP 486 HD1 -0.03 0.11 -0.11 -0.04 7.22 7.15 1bhyA1 TRP 486 HE1 -0.02 0.07 -0.11 -0.04 10.20 10.11 1bhyA1 TRP 486 HE3 -0.09 -0.27 -0.56 -0.04 7.59 6.63 1bhyA1 TRP 486 HZ2 -0.03 0.03 -0.19 -0.04 7.44 7.21 1bhyA1 TRP 486 HZ3 -0.12 0.22 -0.10 -0.04 7.13 7.09 1bhyA1 TRP 486 HH2 -0.08 -0.06 -0.17 -0.04 7.19 6.84 1bhyA1 VAL 487 H 0.11 0.70 0.38 -0.55 8.24 8.88 1bhyA1 VAL 487 HA -0.16 0.17 0.82 -0.75 4.13 4.19 1bhyA1 VAL 487 HB -0.30 0.05 -0.53 -0.04 2.12 1.29 1bhyA1 VAL 487 HG13 0.05 -0.09 -0.20 -0.04 0.97 0.69 1bhyA1 VAL 487 HG23 -0.94 0.01 -0.37 -0.04 0.95 -0.39 1bhyA1 GLY 488 H -0.03 0.05 0.06 -0.55 8.43 7.96 1bhyA1 GLY 488 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1bhyA1 GLY 488 HA3 -0.04 0.19 0.42 -0.51 4.01 4.07 1bhyA1 GLU 489 H -0.02 1.20 0.58 -0.55 8.60 9.81 1bhyA1 GLU 489 HA 0.02 -0.05 0.39 -0.75 4.29 3.90 1bhyA1 GLU 489 HB2 -0.01 0.08 0.04 -0.04 2.09 2.17 1bhyA1 GLU 489 HB3 -0.02 -0.10 -0.26 -0.04 1.99 1.56 1bhyA1 GLU 489 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.09 1bhyA1 GLU 489 HG3 0.01 0.09 -0.09 -0.04 2.34 2.31 1bhyA1 THR 490 H 0.03 0.06 0.23 -0.55 8.28 8.06 1bhyA1 THR 490 HA 0.03 0.34 0.95 -0.75 4.39 4.95 1bhyA1 THR 490 HB -0.05 -0.19 0.13 -0.04 4.32 4.17 1bhyA1 THR 490 HG23 0.09 0.11 -0.03 -0.04 1.22 1.35 1bhyA1 GLU 491 H -0.02 0.16 0.09 -0.55 8.60 8.28 1bhyA1 GLU 491 HA -0.00 0.15 0.31 -0.75 4.29 4.00 1bhyA1 GLU 491 HB2 -0.03 -0.10 0.10 -0.04 2.09 2.02 1bhyA1 GLU 491 HB3 -0.01 0.12 -0.02 -0.04 1.99 2.03 1bhyA1 GLU 491 HG2 -0.00 0.08 -0.05 -0.04 2.34 2.34 1bhyA1 GLU 491 HG3 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1bhyA1 LEU 492 H -0.04 0.03 -0.17 -0.55 8.37 7.65 1bhyA1 LEU 492 HA -0.02 0.18 0.37 -0.75 4.35 4.12 1bhyA1 LEU 492 HB2 -0.02 0.08 -0.09 -0.04 1.64 1.57 1bhyA1 LEU 492 HB3 -0.03 0.09 0.03 -0.04 1.64 1.69 1bhyA1 LEU 492 HG -0.06 -0.20 0.05 -0.04 1.64 1.38 1bhyA1 LEU 492 HD13 -0.08 0.02 -0.16 -0.04 0.93 0.67 1bhyA1 LEU 492 HD23 -0.07 0.02 0.02 -0.04 0.89 0.83 1bhyA1 SER 493 H 0.00 -0.01 -0.20 -0.55 8.46 7.71 1bhyA1 SER 493 HA 0.01 0.10 0.29 -0.75 4.49 4.14 1bhyA1 SER 493 HB2 0.02 0.09 0.02 -0.04 3.95 4.05 1bhyA1 SER 493 HB3 0.04 0.04 0.12 -0.04 3.93 4.08 1bhyA1 ALA 494 H 0.01 0.68 -0.17 -0.55 8.40 8.37 1bhyA1 ALA 494 HA 0.01 -0.03 0.31 -0.75 4.34 3.87 1bhyA1 ALA 494 HB3 0.00 0.04 -0.04 -0.04 1.41 1.38 1bhyA1 LYS 495 H -0.00 0.74 -0.09 -0.55 8.42 8.51 1bhyA1 LYS 495 HA -0.00 0.05 0.38 -0.75 4.32 3.99 1bhyA1 LYS 495 HB2 -0.01 0.12 0.16 -0.04 1.87 2.10 1bhyA1 LYS 495 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1bhyA1 LYS 495 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.40 1bhyA1 LYS 495 HG3 -0.00 0.04 0.12 -0.04 1.46 1.58 1bhyA1 LYS 495 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1bhyA1 LYS 495 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1bhyA1 LYS 495 HE2 -0.00 0.06 0.02 -0.04 2.99 3.02 1bhyA1 LYS 495 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1bhyA1 ALA 496 H -0.00 0.51 -0.39 -0.55 8.40 7.97 1bhyA1 ALA 496 HA -0.00 0.02 0.52 -0.75 4.34 4.13 1bhyA1 ALA 496 HB3 0.00 -0.02 0.13 -0.04 1.41 1.49 1bhyA1 SER 497 H 0.00 0.61 0.18 -0.55 8.46 8.71 1bhyA1 SER 497 HA 0.00 0.03 0.40 -0.75 4.49 4.16 1bhyA1 SER 497 HB2 0.00 -0.01 0.08 -0.04 3.95 3.98 1bhyA1 SER 497 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1bhyA1 ALA 498 H 0.00 0.17 -0.83 -0.55 8.40 7.20 1bhyA1 ALA 498 HA 0.00 -0.03 0.25 -0.75 4.34 3.80 1bhyA1 ALA 498 HB3 0.00 0.03 -0.03 -0.04 1.41 1.36 1bhyA1 ARG 499 H 0.00 0.20 -0.29 -0.55 8.46 7.82 1bhyA1 ARG 499 HA 0.01 0.08 0.42 -0.75 4.34 4.09 1bhyA1 ARG 499 HB2 0.01 0.04 0.02 -0.04 1.90 1.92 1bhyA1 ARG 499 HB3 0.01 -0.11 0.03 -0.04 1.80 1.69 1bhyA1 ARG 499 HG2 0.01 -0.09 -0.18 -0.04 1.67 1.37 1bhyA1 ARG 499 HG3 0.01 0.06 -0.31 -0.04 1.67 1.40 1bhyA1 ARG 499 HD2 0.01 -0.04 0.02 -0.04 3.22 3.18 1bhyA1 ARG 499 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 1bhyA1 LYS 500 H 0.01 0.11 0.12 -0.55 8.42 8.12 1bhyA1 LYS 500 HA 0.01 0.16 0.81 -0.75 4.32 4.55 1bhyA1 LYS 500 HB2 0.01 0.09 0.04 -0.04 1.87 1.96 1bhyA1 LYS 500 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 1bhyA1 LYS 500 HG2 0.02 -0.12 -0.06 -0.04 1.46 1.26 1bhyA1 LYS 500 HG3 0.02 0.06 -0.29 -0.04 1.46 1.21 1bhyA1 LYS 500 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1bhyA1 LYS 500 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1bhyA1 LYS 500 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1bhyA1 LYS 500 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1bhyA1 ILE 501 H 0.02 0.23 0.10 -0.55 8.25 8.05 1bhyA1 ILE 501 HA 0.06 0.31 0.85 -0.75 4.18 4.64 1bhyA1 ILE 501 HB 0.02 0.06 -0.22 -0.04 1.89 1.70 1bhyA1 ILE 501 HG12 0.02 -0.05 -0.34 -0.04 1.49 1.08 1bhyA1 ILE 501 HG13 0.03 0.08 -0.33 -0.04 1.21 0.95 1bhyA1 ILE 501 HG23 0.03 -0.03 -0.22 -0.04 0.93 0.66 1bhyA1 ILE 501 HD13 0.01 -0.02 -0.29 -0.04 0.88 0.54 1bhyA1 THR 502 H 0.12 0.49 0.18 -0.55 8.28 8.52 1bhyA1 THR 502 HA 0.07 0.15 0.74 -0.75 4.39 4.60 1bhyA1 THR 502 HB 0.19 -0.08 -0.01 -0.04 4.32 4.37 1bhyA1 THR 502 HG23 0.03 0.02 -0.12 -0.04 1.22 1.11 1bhyA1 LYS 503 H 0.07 0.18 0.07 -0.55 8.42 8.18 1bhyA1 LYS 503 HA 0.14 0.19 1.06 -0.75 4.32 4.96 1bhyA1 LYS 503 HB2 0.05 0.00 -0.11 -0.04 1.87 1.78 1bhyA1 LYS 503 HB3 0.04 -0.11 -0.05 -0.04 1.79 1.64 1bhyA1 LYS 503 HG2 0.03 0.04 0.12 -0.04 1.46 1.61 1bhyA1 LYS 503 HG3 0.01 0.00 -0.11 -0.04 1.46 1.32 1bhyA1 LYS 503 HD2 0.01 -0.09 -0.07 -0.04 1.69 1.50 1bhyA1 LYS 503 HD3 0.01 0.05 -0.03 -0.04 1.68 1.67 1bhyA1 LYS 503 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1bhyA1 LYS 503 HE3 -0.02 0.08 -0.03 -0.04 2.99 2.98 1bhyA1 ALA 504 H 0.20 0.93 0.34 -0.55 8.40 9.32 1bhyA1 ALA 504 HA 0.10 0.20 0.84 -0.75 4.34 4.73 1bhyA1 ALA 504 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 1bhyA1 ASN 505 H 0.05 0.22 0.08 -0.55 8.53 8.32 1bhyA1 ASN 505 HA 0.16 0.23 1.03 -0.75 4.76 5.42 1bhyA1 ASN 505 HB2 -0.08 -0.10 -0.08 -0.04 2.88 2.58 1bhyA1 ASN 505 HB3 -0.09 0.03 0.07 -0.04 2.79 2.77 1bhyA1 ASN 505 HD21 -2.01 0.01 -0.19 -0.04 7.03 4.79 1bhyA1 ASN 505 HD22 -0.79 -0.09 -0.14 -0.04 7.74 6.68 1bhyA1 PHE 506 H 0.36 0.81 0.35 -0.55 8.34 9.31 1bhyA1 PHE 506 HA 0.10 0.29 1.04 -0.75 4.62 5.30 1bhyA1 PHE 506 HB2 0.11 0.02 -0.18 -0.04 3.15 3.06 1bhyA1 PHE 506 HB3 0.20 -0.07 0.16 -0.04 3.06 3.30 1bhyA1 PHE 506 HD2 0.18 -0.06 -0.20 -0.04 7.28 7.16 1bhyA1 PHE 506 HE2 0.01 -0.07 -0.14 -0.04 7.38 7.14 1bhyA1 PHE 506 HZ 0.02 0.04 -0.23 -0.04 7.32 7.12 1bhyA1 PRO 507 HA 0.13 0.09 0.54 -0.51 4.44 4.69 1bhyA1 PRO 507 HB2 -0.15 -0.06 0.06 -0.04 2.28 2.09 1bhyA1 PRO 507 HB3 -0.05 0.08 0.08 -0.04 2.02 2.09 1bhyA1 PRO 507 HG2 -0.14 0.09 0.06 -0.04 2.03 2.00 1bhyA1 PRO 507 HG3 -0.11 0.03 -0.03 -0.04 2.03 1.88 1bhyA1 PRO 507 HD2 -0.59 0.10 0.19 -0.04 3.68 3.33 1bhyA1 PRO 507 HD3 -0.11 0.34 0.24 -0.04 3.65 4.09 1bhyA1 TRP 508 H 0.35 0.78 0.41 -0.55 7.97 8.97 1bhyA1 TRP 508 HA 0.12 0.00 0.51 -0.75 4.62 4.50 1bhyA1 TRP 508 HB2 0.07 0.52 0.04 -0.04 3.23 3.83 1bhyA1 TRP 508 HB3 0.07 -0.05 0.12 -0.04 3.23 3.33 1bhyA1 TRP 508 HD1 0.30 0.08 -0.16 -0.04 7.22 7.41 1bhyA1 TRP 508 HE1 0.15 -0.05 -0.17 -0.04 10.20 10.09 1bhyA1 TRP 508 HE3 0.05 0.47 0.13 -0.04 7.59 8.20 1bhyA1 TRP 508 HZ2 0.03 -0.06 -0.20 -0.04 7.44 7.16 1bhyA1 TRP 508 HZ3 0.03 0.01 0.06 -0.04 7.13 7.19 1bhyA1 TRP 508 HH2 0.03 0.09 -0.21 -0.04 7.19 7.05 1bhyA1 ALA 509 H 0.12 0.07 -0.18 -0.55 8.40 7.87 1bhyA1 ALA 509 HA 0.08 0.03 0.45 -0.75 4.34 4.14 1bhyA1 ALA 509 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 1bhyA1 ALA 510 H -0.12 0.22 -0.49 -0.55 8.40 7.47 1bhyA1 ALA 510 HA -0.02 0.12 0.52 -0.75 4.34 4.21 1bhyA1 ALA 510 HB3 -0.35 0.07 0.04 -0.04 1.41 1.13 1bhyA1 SER 511 H 0.07 0.46 -0.47 -0.55 8.46 7.98 1bhyA1 SER 511 HA 0.19 0.13 0.79 -0.75 4.49 4.84 1bhyA1 SER 511 HB2 0.15 0.04 0.09 -0.04 3.95 4.20 1bhyA1 SER 511 HB3 -0.02 0.15 0.25 -0.04 3.93 4.28 1bhyA1 GLY 512 H 0.11 0.21 0.18 -0.55 8.43 8.39 1bhyA1 GLY 512 HA2 0.04 0.14 0.30 -0.51 4.01 3.98 1bhyA1 GLY 512 HA3 0.04 0.06 0.33 -0.51 4.01 3.94 1bhyA1 ARG 513 H -0.08 0.05 -0.19 -0.55 8.46 7.68 1bhyA1 ARG 513 HA -0.08 0.14 0.29 -0.75 4.34 3.94 1bhyA1 ARG 513 HB2 -0.16 -0.06 -0.32 -0.04 1.90 1.32 1bhyA1 ARG 513 HB3 -0.20 -0.01 -0.34 -0.04 1.80 1.22 1bhyA1 ARG 513 HG2 -0.12 -0.08 -0.23 -0.04 1.67 1.21 1bhyA1 ARG 513 HG3 -0.08 0.03 -0.09 -0.04 1.67 1.49 1bhyA1 ARG 513 HD2 -0.11 0.01 -0.11 -0.04 3.22 2.97 1bhyA1 ARG 513 HD3 -0.12 0.15 -0.27 -0.04 3.22 2.94 1bhyA1 ALA 514 H -0.12 0.13 -0.30 -0.55 8.40 7.57 1bhyA1 ALA 514 HA 0.01 0.04 0.30 -0.75 4.34 3.94 1bhyA1 ALA 514 HB3 0.05 0.16 -0.06 -0.04 1.41 1.51 1bhyA1 ILE 515 H 0.02 0.53 -0.31 -0.55 8.25 7.94 1bhyA1 ILE 515 HA 0.04 -0.04 0.41 -0.75 4.18 3.83 1bhyA1 ILE 515 HB 0.02 0.08 0.15 -0.04 1.89 2.11 1bhyA1 ILE 515 HG12 0.04 -0.11 0.03 -0.04 1.49 1.41 1bhyA1 ILE 515 HG13 0.05 0.11 -0.01 -0.04 1.21 1.32 1bhyA1 ILE 515 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 1bhyA1 ILE 515 HD13 0.03 0.10 -0.03 -0.04 0.88 0.94 1bhyA1 ALA 516 H -0.00 0.84 0.04 -0.55 8.40 8.72 1bhyA1 ALA 516 HA 0.00 0.04 0.31 -0.75 4.34 3.94 1bhyA1 ALA 516 HB3 -0.02 -0.02 0.07 -0.04 1.41 1.41 1bhyA1 ASN 517 H 0.01 0.33 -0.46 -0.55 8.53 7.86 1bhyA1 ASN 517 HA 0.02 0.10 0.58 -0.75 4.76 4.70 1bhyA1 ASN 517 HB2 0.03 -0.04 0.00 -0.04 2.88 2.83 1bhyA1 ASN 517 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 1bhyA1 ASN 517 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1bhyA1 ASN 517 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 1bhyA1 GLY 518 H 0.02 0.39 -0.46 -0.55 8.43 7.84 1bhyA1 GLY 518 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1bhyA1 GLY 518 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 1bhyA1 CYS 519 H 0.10 0.77 -0.12 -0.55 8.50 8.70 1bhyA1 CYS 519 HA 0.09 0.22 0.85 -0.75 4.58 4.98 1bhyA1 CYS 519 HB2 0.33 -0.11 0.23 -0.04 2.97 3.39 1bhyA1 CYS 519 HB3 0.17 0.09 0.06 -0.04 2.97 3.25 1bhyA1 ASP 520 H 0.10 0.25 -0.14 -0.55 8.40 8.06 1bhyA1 ASP 520 HA 0.30 0.12 0.36 -0.75 4.63 4.65 1bhyA1 ASP 520 HB2 0.10 -0.09 0.02 -0.04 2.71 2.69 1bhyA1 ASP 520 HB3 0.10 0.05 -0.16 -0.04 2.70 2.64 1bhyA1 LYS 521 H 0.10 0.03 -0.40 -0.55 8.42 7.60 1bhyA1 LYS 521 HA 0.05 0.10 0.54 -0.75 4.32 4.26 1bhyA1 LYS 521 HB2 0.00 -0.00 0.02 -0.04 1.87 1.85 1bhyA1 LYS 521 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1bhyA1 LYS 521 HG2 0.01 0.08 -0.01 -0.04 1.46 1.51 1bhyA1 LYS 521 HG3 0.05 -0.08 -0.09 -0.04 1.46 1.30 1bhyA1 LYS 521 HD2 -0.03 -0.05 -0.24 -0.04 1.69 1.33 1bhyA1 LYS 521 HD3 -0.02 0.07 -0.04 -0.04 1.68 1.64 1bhyA1 LYS 521 HE2 -0.07 -0.05 -0.15 -0.04 2.99 2.68 1bhyA1 LYS 521 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1bhyA1 PRO 522 HA -0.34 0.07 0.68 -0.51 4.44 4.33 1bhyA1 PRO 522 HB2 -1.64 0.14 0.24 -0.04 2.28 0.98 1bhyA1 PRO 522 HB3 -0.50 -0.08 -0.10 -0.04 2.02 1.31 1bhyA1 PRO 522 HG2 0.28 0.18 0.13 -0.04 2.03 2.57 1bhyA1 PRO 522 HG3 -0.02 -0.04 -0.04 -0.04 2.03 1.89 1bhyA1 PRO 522 HD2 0.38 0.07 -0.18 -0.04 3.68 3.91 1bhyA1 PRO 522 HD3 0.15 -0.68 -0.66 -0.04 3.65 2.41 1bhyA1 PHE 523 H -1.08 0.31 0.33 -0.55 8.34 7.35 1bhyA1 PHE 523 HA -0.42 0.13 0.74 -0.75 4.62 4.31 1bhyA1 PHE 523 HB2 0.03 0.17 -0.17 -0.04 3.15 3.14 1bhyA1 PHE 523 HB3 -0.09 0.00 -0.22 -0.04 3.06 2.71 1bhyA1 PHE 523 HD2 -0.07 0.09 -0.50 -0.04 7.28 6.76 1bhyA1 PHE 523 HE2 -0.06 0.05 -0.18 -0.04 7.38 7.14 1bhyA1 PHE 523 HZ -0.07 -0.19 -0.32 -0.04 7.32 6.70 1bhyA1 THR 524 H 0.59 0.68 0.30 -0.55 8.28 9.30 1bhyA1 THR 524 HA 0.14 0.11 0.93 -0.75 4.39 4.82 1bhyA1 THR 524 HB 0.44 0.07 0.12 -0.04 4.32 4.91 1bhyA1 THR 524 HG23 0.16 -0.02 -0.23 -0.04 1.22 1.09 1bhyA1 LYS 525 H 0.15 0.77 0.38 -0.55 8.42 9.17 1bhyA1 LYS 525 HA 0.21 0.30 0.96 -0.75 4.32 5.03 1bhyA1 LYS 525 HB2 0.32 0.03 -0.10 -0.04 1.87 2.09 1bhyA1 LYS 525 HB3 0.41 -0.04 0.03 -0.04 1.79 2.14 1bhyA1 LYS 525 HG2 0.09 0.02 -0.41 -0.04 1.46 1.12 1bhyA1 LYS 525 HG3 0.09 0.02 -0.18 -0.04 1.46 1.36 1bhyA1 LYS 525 HD2 0.29 -0.01 -0.08 -0.04 1.69 1.85 1bhyA1 LYS 525 HD3 0.09 -0.05 -0.10 -0.04 1.68 1.58 1bhyA1 LYS 525 HE2 0.03 -0.01 -0.12 -0.04 2.99 2.86 1bhyA1 LYS 525 HE3 0.05 0.10 -0.11 -0.04 2.99 2.99 1bhyA1 LEU 526 H 0.12 0.72 0.28 -0.55 8.37 8.94 1bhyA1 LEU 526 HA -0.11 0.12 0.88 -0.75 4.35 4.49 1bhyA1 LEU 526 HB2 0.17 0.14 0.13 -0.04 1.64 2.03 1bhyA1 LEU 526 HB3 -0.04 0.01 -0.04 -0.04 1.64 1.53 1bhyA1 LEU 526 HG -0.09 0.00 0.05 -0.04 1.64 1.57 1bhyA1 LEU 526 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 1bhyA1 LEU 526 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 1bhyA1 ILE 527 H -0.28 0.49 0.09 -0.55 8.25 8.00 1bhyA1 ILE 527 HA -0.01 0.29 1.22 -0.75 4.18 4.93 1bhyA1 ILE 527 HB -0.00 -0.02 -0.16 -0.04 1.89 1.66 1bhyA1 ILE 527 HG12 -0.10 0.00 -0.09 -0.04 1.49 1.26 1bhyA1 ILE 527 HG13 -0.13 -0.01 -0.80 -0.04 1.21 0.23 1bhyA1 ILE 527 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 1bhyA1 ILE 527 HD13 -0.01 -0.02 -0.40 -0.04 0.88 0.41 1bhyA1 PHE 528 H 0.23 0.84 0.22 -0.55 8.34 9.08 1bhyA1 PHE 528 HA 0.01 0.20 1.25 -0.75 4.62 5.31 1bhyA1 PHE 528 HB2 0.01 0.01 -0.09 -0.04 3.15 3.04 1bhyA1 PHE 528 HB3 0.01 0.09 -0.37 -0.04 3.06 2.75 1bhyA1 PHE 528 HD2 0.01 0.27 -0.34 -0.04 7.28 7.18 1bhyA1 PHE 528 HE2 0.02 -0.01 -0.19 -0.04 7.38 7.15 1bhyA1 PHE 528 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1bhyA1 ASP 529 H 0.14 1.05 0.18 -0.55 8.40 9.22 1bhyA1 ASP 529 HA 0.05 0.09 0.50 -0.75 4.63 4.52 1bhyA1 ASP 529 HB2 0.04 0.11 0.10 -0.04 2.71 2.91 1bhyA1 ASP 529 HB3 0.06 -0.16 0.20 -0.04 2.70 2.76 1bhyA1 ALA 530 H 0.05 0.58 0.41 -0.55 8.40 8.90 1bhyA1 ALA 530 HA 0.04 0.08 0.23 -0.75 4.34 3.94 1bhyA1 ALA 530 HB3 0.03 0.01 -0.22 -0.04 1.41 1.19 1bhyA1 GLU 531 H 0.03 -0.02 -0.26 -0.55 8.60 7.80 1bhyA1 GLU 531 HA 0.01 0.20 0.68 -0.75 4.29 4.43 1bhyA1 GLU 531 HB2 0.02 -0.13 0.17 -0.04 2.09 2.11 1bhyA1 GLU 531 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 1bhyA1 GLU 531 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 1bhyA1 GLU 531 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1bhyA1 THR 532 H 0.02 -0.00 0.05 -0.55 8.28 7.80 1bhyA1 THR 532 HA 0.02 0.12 0.36 -0.75 4.39 4.13 1bhyA1 THR 532 HB 0.03 0.08 0.01 -0.04 4.32 4.40 1bhyA1 THR 532 HG23 0.02 0.01 0.07 -0.04 1.22 1.27 1bhyA1 GLY 533 H 0.05 0.65 -0.27 -0.55 8.43 8.32 1bhyA1 GLY 533 HA2 0.05 0.03 0.16 -0.51 4.01 3.75 1bhyA1 GLY 533 HA3 0.01 0.04 0.36 -0.51 4.01 3.91 1bhyA1 ARG 534 H 0.09 -0.09 -0.28 -0.55 8.46 7.63 1bhyA1 ARG 534 HA 0.15 0.25 0.61 -0.75 4.34 4.59 1bhyA1 ARG 534 HB2 0.05 -0.19 0.04 -0.04 1.90 1.76 1bhyA1 ARG 534 HB3 0.05 0.15 -0.07 -0.04 1.80 1.89 1bhyA1 ARG 534 HG2 0.05 0.08 -0.13 -0.04 1.67 1.64 1bhyA1 ARG 534 HG3 0.03 -0.08 -0.04 -0.04 1.67 1.54 1bhyA1 ARG 534 HD2 0.03 0.07 -0.01 -0.04 3.22 3.27 1bhyA1 ARG 534 HD3 0.02 0.00 0.05 -0.04 3.22 3.25 1bhyA1 ILE 535 H 0.13 0.54 0.15 -0.55 8.25 8.52 1bhyA1 ILE 535 HA -0.49 0.06 0.45 -0.75 4.18 3.44 1bhyA1 ILE 535 HB -0.19 -0.02 -0.18 -0.04 1.89 1.46 1bhyA1 ILE 535 HG12 -0.02 -0.08 -0.16 -0.04 1.49 1.18 1bhyA1 ILE 535 HG13 0.13 -0.02 -0.18 -0.04 1.21 1.11 1bhyA1 ILE 535 HG23 -0.70 0.01 0.07 -0.04 0.93 0.27 1bhyA1 ILE 535 HD13 0.01 -0.07 -0.10 -0.04 0.88 0.69 1bhyA1 ILE 536 H -0.23 0.53 0.41 -0.55 8.25 8.40 1bhyA1 ILE 536 HA -0.07 0.24 0.84 -0.75 4.18 4.44 1bhyA1 ILE 536 HB -0.03 -0.08 0.13 -0.04 1.89 1.87 1bhyA1 ILE 536 HG12 -0.04 -0.00 -0.22 -0.04 1.49 1.19 1bhyA1 ILE 536 HG13 -0.06 0.02 -0.35 -0.04 1.21 0.78 1bhyA1 ILE 536 HG23 -0.01 0.04 -0.23 -0.04 0.93 0.69 1bhyA1 ILE 536 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.62 1bhyA1 GLY 537 H -0.20 0.37 0.38 -0.55 8.43 8.43 1bhyA1 GLY 537 HA2 -0.07 0.22 0.67 -0.51 4.01 4.32 1bhyA1 GLY 537 HA3 -0.06 0.25 0.43 -0.51 4.01 4.13 1bhyA1 GLY 538 H -0.02 0.60 0.35 -0.55 8.43 8.81 1bhyA1 GLY 538 HA2 -0.06 0.28 0.74 -0.51 4.01 4.47 1bhyA1 GLY 538 HA3 -0.11 -0.02 0.36 -0.51 4.01 3.72 1bhyA1 GLY 539 H 0.03 0.71 0.44 -0.55 8.43 9.06 1bhyA1 GLY 539 HA2 0.13 0.27 0.92 -0.51 4.01 4.82 1bhyA1 GLY 539 HA3 0.04 -0.11 0.42 -0.51 4.01 3.85 1bhyA1 ILE 540 H -0.01 0.73 0.36 -0.55 8.25 8.78 1bhyA1 ILE 540 HA -0.18 0.24 0.89 -0.75 4.18 4.38 1bhyA1 ILE 540 HB 0.02 -0.09 0.11 -0.04 1.89 1.89 1bhyA1 ILE 540 HG12 0.12 0.05 0.04 -0.04 1.49 1.65 1bhyA1 ILE 540 HG13 0.04 -0.07 -0.38 -0.04 1.21 0.76 1bhyA1 ILE 540 HG23 0.07 0.02 -0.28 -0.04 0.93 0.70 1bhyA1 ILE 540 HD13 0.11 0.01 -0.18 -0.04 0.88 0.78 1bhyA1 VAL 541 H -0.74 0.52 0.29 -0.55 8.24 7.76 1bhyA1 VAL 541 HA -0.26 0.11 1.06 -0.75 4.13 4.29 1bhyA1 VAL 541 HB -0.52 -0.04 0.02 -0.04 2.12 1.54 1bhyA1 VAL 541 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 1bhyA1 VAL 541 HG23 -0.82 -0.01 0.14 -0.04 0.95 0.22 1bhyA1 GLY 542 H -0.13 0.68 0.20 -0.55 8.43 8.63 1bhyA1 GLY 542 HA2 -0.16 0.08 0.34 -0.51 4.01 3.76 1bhyA1 GLY 542 HA3 -0.68 0.17 0.54 -0.51 4.01 3.54 1bhyA1 PRO 543 HA 0.15 -0.02 0.52 -0.51 4.44 4.59 1bhyA1 PRO 543 HB2 0.22 0.02 0.05 -0.04 2.28 2.54 1bhyA1 PRO 543 HB3 0.15 0.10 0.07 -0.04 2.02 2.30 1bhyA1 PRO 543 HG2 0.18 0.19 0.06 -0.04 2.03 2.43 1bhyA1 PRO 543 HG3 0.15 0.04 0.10 -0.04 2.03 2.28 1bhyA1 PRO 543 HD2 0.58 0.16 0.19 -0.04 3.68 4.57 1bhyA1 PRO 543 HD3 0.17 0.14 0.23 -0.04 3.65 4.15 1bhyA1 ASN 544 H 0.14 0.17 0.21 -0.55 8.53 8.51 1bhyA1 ASN 544 HA 0.13 0.02 0.32 -0.75 4.76 4.48 1bhyA1 ASN 544 HB2 0.14 0.23 0.08 -0.04 2.88 3.30 1bhyA1 ASN 544 HB3 0.10 -0.05 0.11 -0.04 2.79 2.91 1bhyA1 ASN 544 HD21 0.10 0.09 -0.04 -0.04 7.03 7.15 1bhyA1 ASN 544 HD22 0.09 -0.03 0.00 -0.04 7.74 7.77 1bhyA1 GLY 545 H 0.12 0.54 -0.29 -0.55 8.43 8.24 1bhyA1 GLY 545 HA2 0.13 0.06 0.20 -0.51 4.01 3.88 1bhyA1 GLY 545 HA3 0.04 0.19 0.20 -0.51 4.01 3.92 1bhyA1 GLY 546 H -0.01 0.12 -0.27 -0.55 8.43 7.73 1bhyA1 GLY 546 HA2 -0.02 0.03 0.33 -0.51 4.01 3.84 1bhyA1 GLY 546 HA3 -0.03 0.06 0.17 -0.51 4.01 3.70 1bhyA1 ASP 547 H 0.09 0.36 -0.37 -0.55 8.40 7.94 1bhyA1 ASP 547 HA 0.07 0.13 0.65 -0.75 4.63 4.73 1bhyA1 ASP 547 HB2 0.08 0.06 0.07 -0.04 2.71 2.88 1bhyA1 ASP 547 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 1bhyA1 MET 548 H 0.08 0.44 -0.29 -0.55 8.47 8.16 1bhyA1 MET 548 HA 0.07 0.14 0.83 -0.75 4.52 4.81 1bhyA1 MET 548 HB2 0.12 0.09 0.01 -0.04 2.15 2.33 1bhyA1 MET 548 HB3 0.09 -0.06 -0.02 -0.04 2.03 2.00 1bhyA1 MET 548 HG2 0.06 -0.01 -0.11 -0.04 2.63 2.53 1bhyA1 MET 548 HG3 0.09 0.04 -0.23 -0.04 2.56 2.41 1bhyA1 MET 548 HE3 0.34 0.05 -0.33 -0.04 2.10 2.12 1bhyA1 ILE 549 H 0.06 0.49 0.07 -0.55 8.25 8.32 1bhyA1 ILE 549 HA -0.01 0.03 0.16 -0.75 4.18 3.60 1bhyA1 ILE 549 HB -0.18 0.00 -0.23 -0.04 1.89 1.45 1bhyA1 ILE 549 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.30 1bhyA1 ILE 549 HG13 0.03 0.19 0.00 -0.04 1.21 1.39 1bhyA1 ILE 549 HG23 -0.08 -0.01 -0.31 -0.04 0.93 0.48 1bhyA1 ILE 549 HD13 0.20 -0.04 -0.13 -0.04 0.88 0.86 1bhyA1 GLY 550 H 0.14 0.25 -0.58 -0.55 8.43 7.69 1bhyA1 GLY 550 HA2 0.42 0.02 0.26 -0.51 4.01 4.19 1bhyA1 GLY 550 HA3 0.11 0.13 0.18 -0.51 4.01 3.91 1bhyA1 GLU 551 H 0.07 0.57 -0.26 -0.55 8.60 8.44 1bhyA1 GLU 551 HA 0.07 0.12 0.69 -0.75 4.29 4.42 1bhyA1 GLU 551 HB2 0.08 0.02 0.07 -0.04 2.09 2.22 1bhyA1 GLU 551 HB3 0.08 0.05 0.07 -0.04 1.99 2.14 1bhyA1 GLU 551 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 1bhyA1 GLU 551 HG3 0.07 -0.04 -0.27 -0.04 2.34 2.06 1bhyA1 VAL 552 H -0.02 0.19 -0.06 -0.55 8.24 7.80 1bhyA1 VAL 552 HA -0.05 0.06 0.33 -0.75 4.13 3.71 1bhyA1 VAL 552 HB -0.07 0.03 0.06 -0.04 2.12 2.10 1bhyA1 VAL 552 HG13 -0.07 0.04 0.02 -0.04 0.97 0.92 1bhyA1 VAL 552 HG23 -0.22 -0.02 -0.14 -0.04 0.95 0.53 1bhyA1 TYR 553 H -0.00 0.24 -1.09 -0.55 8.29 6.88 1bhyA1 TYR 553 HA -0.06 -0.00 0.33 -0.75 4.56 4.07 1bhyA1 TYR 553 HB2 -0.05 0.29 0.24 -0.04 3.06 3.50 1bhyA1 TYR 553 HB3 -0.07 -0.02 -0.11 -0.04 2.98 2.73 1bhyA1 TYR 553 HD2 -0.09 -0.07 -0.60 -0.04 7.15 6.34 1bhyA1 TYR 553 HE2 -0.15 -0.07 -0.31 -0.04 6.85 6.27 1bhyA1 LEU 554 H 0.12 0.53 0.07 -0.55 8.37 8.54 1bhyA1 LEU 554 HA 0.04 0.03 0.48 -0.75 4.35 4.14 1bhyA1 LEU 554 HB2 0.04 0.01 0.12 -0.04 1.64 1.76 1bhyA1 LEU 554 HB3 0.05 0.08 0.18 -0.04 1.64 1.91 1bhyA1 LEU 554 HG 0.02 0.02 -0.27 -0.04 1.64 1.37 1bhyA1 LEU 554 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 1bhyA1 LEU 554 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1bhyA1 ALA 555 H 0.03 0.50 -0.29 -0.55 8.40 8.09 1bhyA1 ALA 555 HA 0.02 0.02 0.25 -0.75 4.34 3.88 1bhyA1 ALA 555 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1bhyA1 ILE 556 H -0.04 0.45 -0.28 -0.55 8.25 7.83 1bhyA1 ILE 556 HA -0.03 0.12 0.26 -0.75 4.18 3.77 1bhyA1 ILE 556 HB -0.04 0.09 0.06 -0.04 1.89 1.96 1bhyA1 ILE 556 HG12 -0.09 0.03 -0.36 -0.04 1.49 1.02 1bhyA1 ILE 556 HG13 -0.12 0.16 -0.08 -0.04 1.21 1.13 1bhyA1 ILE 556 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 1bhyA1 ILE 556 HD13 -0.13 -0.04 -0.44 -0.04 0.88 0.23 1bhyA1 GLU 557 H 0.02 0.53 -0.22 -0.55 8.60 8.38 1bhyA1 GLU 557 HA -0.02 -0.06 0.44 -0.75 4.29 3.90 1bhyA1 GLU 557 HB2 0.00 0.00 0.22 -0.04 2.09 2.27 1bhyA1 GLU 557 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.98 1bhyA1 GLU 557 HG2 0.02 0.17 0.09 -0.04 2.34 2.58 1bhyA1 GLU 557 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 1bhyA1 MET 558 H 0.01 1.02 0.07 -0.55 8.47 9.02 1bhyA1 MET 558 HA 0.00 -0.02 0.34 -0.75 4.52 4.09 1bhyA1 MET 558 HB2 0.01 0.00 0.02 -0.04 2.15 2.15 1bhyA1 MET 558 HB3 0.01 -0.07 0.09 -0.04 2.03 2.02 1bhyA1 MET 558 HG2 0.01 0.20 0.05 -0.04 2.63 2.85 1bhyA1 MET 558 HG3 0.01 -0.09 -0.03 -0.04 2.56 2.42 1bhyA1 MET 558 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 1bhyA1 GLY 559 H 0.00 0.55 -0.65 -0.55 8.43 7.79 1bhyA1 GLY 559 HA2 0.01 0.00 0.38 -0.51 4.01 3.89 1bhyA1 GLY 559 HA3 0.01 -0.06 0.41 -0.51 4.01 3.86 1bhyA1 CYS 560 H 0.03 0.36 -0.18 -0.55 8.50 8.16 1bhyA1 CYS 560 HA 0.04 0.15 0.50 -0.75 4.58 4.52 1bhyA1 CYS 560 HB2 0.05 -0.11 -0.07 -0.04 2.97 2.80 1bhyA1 CYS 560 HB3 0.07 -0.07 0.03 -0.04 2.97 2.96 1bhyA1 ASP 561 H 0.06 0.09 0.20 -0.55 8.40 8.21 1bhyA1 ASP 561 HA 0.17 0.35 1.09 -0.75 4.63 5.49 1bhyA1 ASP 561 HB2 0.01 0.03 0.22 -0.04 2.71 2.92 1bhyA1 ASP 561 HB3 0.05 0.18 -0.01 -0.04 2.70 2.88 1bhyA1 ALA 562 H -0.10 0.41 0.15 -0.55 8.40 8.31 1bhyA1 ALA 562 HA 0.10 0.02 0.36 -0.75 4.34 4.07 1bhyA1 ALA 562 HB3 -0.48 0.08 0.07 -0.04 1.41 1.03 1bhyA1 ALA 563 H -0.03 0.15 -0.22 -0.55 8.40 7.76 1bhyA1 ALA 563 HA -0.01 0.10 0.29 -0.75 4.34 3.97 1bhyA1 ALA 563 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 1bhyA1 ASP 564 H 0.04 0.16 -0.45 -0.55 8.40 7.60 1bhyA1 ASP 564 HA 0.02 0.11 0.39 -0.75 4.63 4.39 1bhyA1 ASP 564 HB2 0.06 0.28 0.30 -0.04 2.71 3.31 1bhyA1 ASP 564 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 1bhyA1 ILE 565 H 0.09 0.35 -0.06 -0.55 8.25 8.08 1bhyA1 ILE 565 HA 0.12 0.08 0.46 -0.75 4.18 4.08 1bhyA1 ILE 565 HB 0.14 0.01 0.06 -0.04 1.89 2.07 1bhyA1 ILE 565 HG12 0.09 -0.00 -0.10 -0.04 1.49 1.44 1bhyA1 ILE 565 HG13 0.12 0.12 -0.07 -0.04 1.21 1.35 1bhyA1 ILE 565 HG23 0.14 -0.01 -0.22 -0.04 0.93 0.80 1bhyA1 ILE 565 HD13 0.13 -0.02 -0.16 -0.04 0.88 0.80 1bhyA1 GLY 566 H 0.07 0.55 0.02 -0.55 8.43 8.53 1bhyA1 GLY 566 HA2 0.06 -0.00 0.37 -0.51 4.01 3.93 1bhyA1 GLY 566 HA3 0.03 0.05 0.23 -0.51 4.01 3.82 1bhyA1 LYS 567 H 0.03 0.42 -0.33 -0.55 8.42 7.98 1bhyA1 LYS 567 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1bhyA1 LYS 567 HB2 0.00 0.05 0.05 -0.04 1.87 1.94 1bhyA1 LYS 567 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 1bhyA1 LYS 567 HG2 0.00 -0.04 -0.07 -0.04 1.46 1.32 1bhyA1 LYS 567 HG3 0.01 0.09 0.08 -0.04 1.46 1.60 1bhyA1 LYS 567 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.59 1bhyA1 LYS 567 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1bhyA1 LYS 567 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1bhyA1 LYS 567 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1bhyA1 THR 568 H 0.06 0.34 -0.96 -0.55 8.28 7.17 1bhyA1 THR 568 HA -0.08 0.02 0.59 -0.75 4.39 4.16 1bhyA1 THR 568 HB -0.09 0.14 0.18 -0.04 4.32 4.50 1bhyA1 THR 568 HG23 -0.39 -0.05 -0.15 -0.04 1.22 0.59 1bhyA1 ILE 569 H -0.08 0.14 0.10 -0.55 8.25 7.86 1bhyA1 ILE 569 HA -0.00 0.12 0.56 -0.75 4.18 4.11 1bhyA1 ILE 569 HB -0.04 -0.05 0.18 -0.04 1.89 1.94 1bhyA1 ILE 569 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.43 1bhyA1 ILE 569 HG13 -0.02 0.10 -0.00 -0.04 1.21 1.25 1bhyA1 ILE 569 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1bhyA1 ILE 569 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1bhyA1 HIS 570 H 0.15 0.31 0.17 -0.55 8.41 8.49 1bhyA1 HIS 570 HA -0.01 0.10 0.52 -0.75 4.63 4.48 1bhyA1 HIS 570 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.25 1bhyA1 HIS 570 HB3 -0.03 -0.06 -0.02 -0.04 3.20 3.05 1bhyA1 HIS 570 HD2 -0.01 -0.02 -0.09 -0.04 6.97 6.81 1bhyA1 HIS 570 HE1 0.00 0.27 0.01 -0.04 7.75 7.99 1bhyA1 PRO 571 HA 0.05 0.12 0.55 -0.51 4.44 4.65 1bhyA1 PRO 571 HB2 0.02 0.08 -0.03 -0.04 2.28 2.30 1bhyA1 PRO 571 HB3 0.02 0.07 0.04 -0.04 2.02 2.12 1bhyA1 PRO 571 HG2 0.02 -0.07 -0.00 -0.04 2.03 1.94 1bhyA1 PRO 571 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 1bhyA1 PRO 571 HD2 0.09 -0.05 0.13 -0.04 3.68 3.81 1bhyA1 PRO 571 HD3 0.03 0.22 0.18 -0.04 3.65 4.04 1bhyA1 HIS 572 H 0.11 0.26 0.16 -0.55 8.41 8.39 1bhyA1 HIS 572 HA -0.03 -0.09 0.75 -0.75 4.63 4.50 1bhyA1 HIS 572 HB2 -0.02 0.05 -0.07 -0.04 3.26 3.18 1bhyA1 HIS 572 HB3 -0.01 0.05 0.06 -0.04 3.20 3.26 1bhyA1 HIS 572 HD2 -0.01 0.03 -0.14 -0.04 6.97 6.81 1bhyA1 HIS 572 HE1 0.00 -0.06 0.08 -0.04 7.75 7.73 1bhyA1 PRO 573 HA -0.88 0.04 0.41 -0.51 4.44 3.50 1bhyA1 PRO 573 HB2 -0.32 -0.08 -0.02 -0.04 2.28 1.82 1bhyA1 PRO 573 HB3 -0.86 0.06 0.08 -0.04 2.02 1.26 1bhyA1 PRO 573 HG2 -0.18 0.03 0.09 -0.04 2.03 1.93 1bhyA1 PRO 573 HG3 -0.21 0.08 0.07 -0.04 2.03 1.92 1bhyA1 PRO 573 HD2 -0.14 0.08 0.22 -0.04 3.68 3.80 1bhyA1 PRO 573 HD3 -0.17 0.15 0.33 -0.04 3.65 3.92 1bhyA1 THR 574 H -0.13 0.27 0.23 -0.55 8.28 8.10 1bhyA1 THR 574 HA -0.13 0.25 0.59 -0.75 4.39 4.35 1bhyA1 THR 574 HB -0.07 -0.08 0.12 -0.04 4.32 4.25 1bhyA1 THR 574 HG23 -0.04 0.05 -0.46 -0.04 1.22 0.72 1bhyA1 LEU 575 H -0.16 0.20 0.11 -0.55 8.37 7.98 1bhyA1 LEU 575 HA -0.64 0.14 0.56 -0.75 4.35 3.65 1bhyA1 LEU 575 HB2 -0.18 -0.01 0.10 -0.04 1.64 1.51 1bhyA1 LEU 575 HB3 -0.28 0.05 -0.06 -0.04 1.64 1.31 1bhyA1 LEU 575 HG -1.66 0.03 -0.04 -0.04 1.64 -0.08 1bhyA1 LEU 575 HD13 -0.32 0.01 -0.30 -0.04 0.93 0.28 1bhyA1 LEU 575 HD23 0.08 0.06 -0.06 -0.04 0.89 0.93 1bhyA1 GLY 576 H -0.09 0.05 0.03 -0.55 8.43 7.86 1bhyA1 GLY 576 HA2 -0.01 0.06 0.26 -0.51 4.01 3.80 1bhyA1 GLY 576 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 1bhyA1 GLU 577 H -0.10 0.12 -0.45 -0.55 8.60 7.63 1bhyA1 GLU 577 HA -0.26 -0.02 0.29 -0.75 4.29 3.55 1bhyA1 GLU 577 HB2 -0.06 0.02 -0.01 -0.04 2.09 2.00 1bhyA1 GLU 577 HB3 -0.00 0.28 -0.08 -0.04 1.99 2.15 1bhyA1 GLU 577 HG2 -0.11 0.06 -0.07 -0.04 2.34 2.18 1bhyA1 GLU 577 HG3 -0.14 -0.01 -0.17 -0.04 2.34 1.97 1bhyA1 SER 578 H -0.22 0.75 -0.42 -0.55 8.46 8.03 1bhyA1 SER 578 HA -0.70 0.02 0.40 -0.75 4.49 3.45 1bhyA1 SER 578 HB2 0.32 -0.05 0.05 -0.04 3.95 4.23 1bhyA1 SER 578 HB3 -0.09 0.01 0.03 -0.04 3.93 3.84 1bhyA1 ILE 579 H -0.20 0.63 -0.20 -0.55 8.25 7.92 1bhyA1 ILE 579 HA -0.02 0.02 0.39 -0.75 4.18 3.81 1bhyA1 ILE 579 HB -0.23 0.07 0.09 -0.04 1.89 1.79 1bhyA1 ILE 579 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.34 1bhyA1 ILE 579 HG13 0.03 -0.04 -0.06 -0.04 1.21 1.10 1bhyA1 ILE 579 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1bhyA1 ILE 579 HD13 0.02 0.05 0.02 -0.04 0.88 0.93 1bhyA1 GLY 580 H -0.74 0.14 -0.12 -0.55 8.43 7.16 1bhyA1 GLY 580 HA2 -0.05 0.05 0.14 -0.51 4.01 3.64 1bhyA1 GLY 580 HA3 -0.23 0.16 0.29 -0.51 4.01 3.72 1bhyA1 MET 581 H -0.32 0.67 -0.02 -0.55 8.47 8.25 1bhyA1 MET 581 HA -0.13 -0.02 0.31 -0.75 4.52 3.93 1bhyA1 MET 581 HB2 -1.34 0.01 -0.01 -0.04 2.15 0.78 1bhyA1 MET 581 HB3 -0.66 -0.03 -0.03 -0.04 2.03 1.27 1bhyA1 MET 581 HG2 -0.25 -0.07 0.03 -0.04 2.63 2.30 1bhyA1 MET 581 HG3 -0.50 0.13 -0.11 -0.04 2.56 2.04 1bhyA1 MET 581 HE3 -0.08 0.01 -0.04 -0.04 2.10 1.95 1bhyA1 ALA 582 H -0.10 0.61 -0.49 -0.55 8.40 7.87 1bhyA1 ALA 582 HA 0.19 0.01 0.33 -0.75 4.34 4.11 1bhyA1 ALA 582 HB3 0.16 0.04 0.07 -0.04 1.41 1.65 1bhyA1 ALA 583 H 0.03 0.46 -0.25 -0.55 8.40 8.09 1bhyA1 ALA 583 HA 0.14 -0.05 0.39 -0.75 4.34 4.06 1bhyA1 ALA 583 HB3 0.09 0.06 0.16 -0.04 1.41 1.67 1bhyA1 GLU 584 H 0.01 0.60 0.01 -0.55 8.60 8.67 1bhyA1 GLU 584 HA -0.00 0.02 0.27 -0.75 4.29 3.83 1bhyA1 GLU 584 HB2 0.02 0.07 -0.02 -0.04 2.09 2.12 1bhyA1 GLU 584 HB3 0.01 -0.02 -0.40 -0.04 1.99 1.54 1bhyA1 GLU 584 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 1bhyA1 GLU 584 HG3 0.01 0.07 0.02 -0.04 2.34 2.39 1bhyA1 VAL 585 H 0.07 0.55 -0.38 -0.55 8.24 7.93 1bhyA1 VAL 585 HA 0.05 -0.05 0.42 -0.75 4.13 3.79 1bhyA1 VAL 585 HB 0.13 0.13 0.10 -0.04 2.12 2.43 1bhyA1 VAL 585 HG13 0.08 0.02 0.01 -0.04 0.97 1.03 1bhyA1 VAL 585 HG23 0.19 0.02 0.02 -0.04 0.95 1.14 1bhyA1 ALA 586 H 0.03 0.48 -0.31 -0.55 8.40 8.06 1bhyA1 ALA 586 HA -0.05 -0.03 0.32 -0.75 4.34 3.82 1bhyA1 ALA 586 HB3 -0.26 -0.01 0.12 -0.04 1.41 1.21 1bhyA1 LEU 587 H -0.06 0.42 -0.05 -0.55 8.37 8.14 1bhyA1 LEU 587 HA -0.07 -0.00 0.33 -0.75 4.35 3.86 1bhyA1 LEU 587 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.55 1bhyA1 LEU 587 HB3 -0.03 -0.00 0.06 -0.04 1.64 1.63 1bhyA1 LEU 587 HG -0.06 0.11 -0.20 -0.04 1.64 1.46 1bhyA1 LEU 587 HD13 -0.01 -0.01 -0.17 -0.04 0.93 0.69 1bhyA1 LEU 587 HD23 -0.08 -0.04 -0.14 -0.04 0.89 0.60 1bhyA1 GLY 588 H -0.01 0.49 -0.77 -0.55 8.43 7.59 1bhyA1 GLY 588 HA2 0.00 -0.03 0.33 -0.51 4.01 3.81 1bhyA1 GLY 588 HA3 -0.01 0.05 0.40 -0.51 4.01 3.94 1bhyA1 THR 589 H 0.00 0.46 -0.36 -0.55 8.28 7.83 1bhyA1 THR 589 HA 0.00 0.18 0.68 -0.75 4.39 4.51 1bhyA1 THR 589 HB -0.00 -0.10 -0.08 -0.04 4.32 4.10 1bhyA1 THR 589 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.14 1bhyA1 CYS 590 H 0.03 0.16 -0.37 -0.55 8.50 7.77 1bhyA1 CYS 590 HA 0.04 0.05 0.63 -0.75 4.58 4.55 1bhyA1 CYS 590 HB2 0.08 -0.06 -0.15 -0.04 2.97 2.81 1bhyA1 CYS 590 HB3 0.10 0.09 0.02 -0.04 2.97 3.14 1bhyA1 THR 591 H 0.03 0.17 0.13 -0.55 8.28 8.06 1bhyA1 THR 591 HA 0.02 0.32 0.74 -0.75 4.39 4.72 1bhyA1 THR 591 HB 0.01 -0.01 0.18 -0.04 4.32 4.46 1bhyA1 THR 591 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1bhyA1 ASP 592 H 0.08 0.03 -0.38 -0.55 8.40 7.57 1bhyA1 ASP 592 HA 0.05 0.17 0.73 -0.75 4.63 4.83 1bhyA1 ASP 592 HB2 0.15 -0.09 -0.01 -0.04 2.71 2.71 1bhyA1 ASP 592 HB3 0.22 0.04 0.03 -0.04 2.70 2.94 1bhyA1 LEU 593 H 0.06 0.23 -0.17 -0.55 8.37 7.95 1bhyA1 LEU 593 HA 0.01 0.16 0.76 -0.75 4.35 4.53 1bhyA1 LEU 593 HB2 0.06 0.09 -0.06 -0.04 1.64 1.69 1bhyA1 LEU 593 HB3 0.00 0.04 0.09 -0.04 1.64 1.74 1bhyA1 LEU 593 HG 0.19 -0.16 -0.23 -0.04 1.64 1.39 1bhyA1 LEU 593 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1bhyA1 LEU 593 HD23 -0.23 0.08 -0.03 -0.04 0.89 0.68 1bhyA1 PRO 594 HA 0.00 0.06 0.38 -0.51 4.44 4.37 1bhyA1 PRO 594 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.29 1bhyA1 PRO 594 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1bhyA1 PRO 594 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 1bhyA1 PRO 594 HG3 -0.01 0.03 0.06 -0.04 2.03 2.08 1bhyA1 PRO 594 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 1bhyA1 PRO 594 HD3 -0.01 0.14 0.16 -0.04 3.65 3.90 1bhyA1 PRO 595 HA 0.01 0.13 0.39 -0.51 4.44 4.46 1bhyA1 PRO 595 HB2 0.00 0.05 -0.09 -0.04 2.28 2.21 1bhyA1 PRO 595 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1bhyA1 PRO 595 HG2 0.00 -0.04 0.01 -0.04 2.03 1.96 1bhyA1 PRO 595 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 1bhyA1 PRO 595 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 1bhyA1 PRO 595 HD3 0.00 0.15 0.15 -0.04 3.65 3.91 1bhyA1 GLN 596 H 0.01 0.26 0.12 -0.55 8.47 8.30 1bhyA1 GLN 596 HA 0.00 0.06 0.79 -0.75 4.36 4.45 1bhyA1 GLN 596 HB2 0.00 0.09 0.19 -0.04 2.15 2.38 1bhyA1 GLN 596 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1bhyA1 GLN 596 HG2 0.02 -0.02 0.04 -0.04 2.40 2.41 1bhyA1 GLN 596 HG3 0.02 0.15 -0.18 -0.04 2.39 2.34 1bhyA1 GLN 596 HE21 0.04 0.33 0.04 -0.04 6.97 7.33 1bhyA1 GLN 596 HE22 0.02 0.32 -0.08 -0.04 7.69 7.92 1bhyA1 LYS 597 H -0.00 0.09 0.09 -0.55 8.42 8.04 1bhyA1 LYS 597 HA -0.00 -0.04 0.34 -0.75 4.32 3.86 1bhyA1 LYS 597 HB2 -0.01 -0.03 -0.10 -0.04 1.87 1.70 1bhyA1 LYS 597 HB3 -0.01 0.16 0.17 -0.04 1.79 2.07 1bhyA1 LYS 597 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.41 1bhyA1 LYS 597 HG3 -0.01 -0.03 0.05 -0.04 1.46 1.44 1bhyA1 LYS 597 HD2 -0.01 0.03 0.01 -0.04 1.69 1.68 1bhyA1 LYS 597 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1bhyA1 LYS 597 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1bhyA1 LYS 597 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1bhyA1 LYS 598 H -0.00 0.06 -0.11 -0.55 8.42 7.81 1bhyA1 LYS 598 HA -0.00 0.20 -0.12 -0.75 4.32 3.64 1bhyA1 LYS 598 HB2 -0.00 -0.03 0.01 -0.04 1.87 1.81 1bhyA1 LYS 598 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.77 1bhyA1 LYS 598 HG2 -0.00 0.00 -0.05 -0.04 1.46 1.36 1bhyA1 LYS 598 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1bhyA1 LYS 598 HD2 -0.00 0.10 -0.01 -0.04 1.69 1.73 1bhyA1 LYS 598 HD3 -0.00 -0.02 -0.23 -0.04 1.68 1.38 1bhyA1 LYS 598 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1bhyA1 LYS 598 HE3 0.00 0.03 -0.01 -0.04 2.99 2.97