============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 3 0.900 -26.188 -10.724 32.981 -99.200 -91.000 TYR 7 0.840 -33.544 -4.145 33.234 -99.200 -91.000 PHE 18 1.000 -24.758 12.376 27.103 -99.200 -91.000 HIS 26 0.900 -36.564 -7.824 35.479 -99.200 -91.000 TYR 27 0.840 -33.948 -12.224 36.266 -99.200 -91.000 PHE 37 1.000 -24.902 -0.726 27.220 -99.200 -91.000 HIS 49 0.900 -17.908 13.823 35.161 -99.200 -91.000 TYR 58 0.840 -34.144 18.803 37.916 -99.200 -91.000 HIS 64 0.900 -46.881 12.644 33.826 -99.200 -91.000 HIS 66 0.900 -49.692 9.840 29.821 -99.200 -91.000 TYR 71 0.840 -38.918 2.045 33.758 -99.200 -91.000 TYR 86 0.840 -38.772 0.324 22.884 -99.200 -91.000 PHE 92 1.000 -46.425 15.191 14.451 -99.200 -91.000 TYR 94 0.840 -51.275 4.899 16.147 -99.200 -91.000 PHE 109 1.000 -53.235 9.035 20.903 -99.200 -91.000 PHE 110 1.000 -54.420 19.318 23.232 -99.200 -91.000 TYR 119 0.840 -44.570 15.853 36.579 -99.200 -91.000 HIS 121 0.900 -44.950 23.988 31.124 -99.200 -91.000 HIS 123 0.900 -43.012 19.772 40.015 -99.200 -91.000 HIS 127 0.900 -38.450 14.935 29.468 -99.200 -91.000 PHE 148 1.000 -32.871 17.612 21.898 -99.200 -91.000 PHE 159 1.000 -27.993 11.971 17.997 -99.200 -91.000 TYR 169 0.840 -25.745 20.363 15.663 -99.200 -91.000 TYR 180 0.840 -34.233 31.843 26.457 -99.200 -91.000 TRP 188 1.040 -46.226 27.152 17.024 -99.200 -91.000 TRP6 188 1.020 -47.395 28.725 15.707 -99.200 -91.000 TYR 195 0.840 -54.169 21.438 10.734 -99.200 -91.000 PHE 204 1.000 -48.564 27.177 10.143 -99.200 -91.000 PHE 208 1.000 -47.484 27.062 -1.947 -99.200 -91.000 TYR 210 0.840 -54.243 27.742 11.288 -99.200 -91.000 PHE 215 1.000 -61.821 17.161 8.554 -99.200 -91.000 TRP 246 1.040 -63.442 20.039 21.648 -99.200 -91.000 TRP6 246 1.020 -61.357 18.926 21.667 -99.200 -91.000 PHE 247 1.000 -57.675 19.558 28.484 -99.200 -91.000 TYR 254 0.840 -54.187 9.177 34.535 -99.200 -91.000 TYR 265 0.840 -42.659 20.850 52.681 -99.200 -91.000 PHE 280 1.000 -27.487 16.803 47.920 -99.200 -91.000 TYR 284 0.840 -26.221 18.634 53.185 -99.200 -91.000 TYR 301 0.840 -42.287 16.205 51.543 -99.200 -91.000 HIS 305 0.900 -47.631 15.808 47.292 -99.200 -91.000 HIS 316 0.900 -60.577 2.592 44.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4jA1 LYS 28 HA 0.02 -0.02 0.17 -0.75 4.32 3.73 3h4jA1 LYS 28 HB2 0.03 -0.00 0.08 -0.04 1.87 1.94 3h4jA1 LYS 28 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 3h4jA1 LYS 28 HG2 0.08 -0.55 0.19 -0.04 1.46 1.13 3h4jA1 LYS 28 HG3 0.05 0.05 0.08 -0.04 1.46 1.59 3h4jA1 LYS 28 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 3h4jA1 LYS 28 HD3 0.16 0.09 0.04 -0.04 1.68 1.93 3h4jA1 LYS 28 HE2 0.12 -0.03 0.01 -0.04 2.99 3.05 3h4jA1 LYS 28 HE3 0.08 0.01 0.02 -0.04 2.99 3.05 3h4jA1 ARG 29 H 0.08 0.09 0.09 -0.55 8.46 8.17 3h4jA1 ARG 29 HA 0.06 0.18 0.65 -0.75 4.34 4.49 3h4jA1 ARG 29 HB2 0.07 0.01 0.07 -0.04 1.90 2.01 3h4jA1 ARG 29 HB3 0.05 0.03 0.19 -0.04 1.80 2.03 3h4jA1 ARG 29 HG2 0.03 0.03 -0.01 -0.04 1.67 1.68 3h4jA1 ARG 29 HG3 0.04 -0.09 -0.01 -0.04 1.67 1.56 3h4jA1 ARG 29 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 3h4jA1 ARG 29 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 3h4jA1 HIS 30 H 0.11 0.24 -0.22 -0.55 8.41 8.00 3h4jA1 HIS 30 HA 0.09 0.08 0.52 -0.75 4.63 4.56 3h4jA1 HIS 30 HB2 0.06 0.10 0.02 -0.04 3.26 3.40 3h4jA1 HIS 30 HB3 0.03 -0.04 -0.40 -0.04 3.20 2.74 3h4jA1 HIS 30 HD2 0.05 0.36 -0.24 -0.04 6.97 7.09 3h4jA1 HIS 30 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 3h4jA1 ILE 31 H 0.06 0.71 0.10 -0.55 8.25 8.57 3h4jA1 ILE 31 HA -0.36 0.07 0.65 -0.75 4.18 3.79 3h4jA1 ILE 31 HB -0.07 -0.03 -0.04 -0.04 1.89 1.71 3h4jA1 ILE 31 HG12 0.04 0.05 -0.02 -0.04 1.49 1.51 3h4jA1 ILE 31 HG13 -0.04 -0.05 -0.11 -0.04 1.21 0.97 3h4jA1 ILE 31 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 3h4jA1 ILE 31 HD13 -0.15 -0.00 -0.16 -0.04 0.88 0.53 3h4jA1 GLY 32 H -0.13 0.13 0.04 -0.55 8.43 7.92 3h4jA1 GLY 32 HA2 0.08 0.05 0.29 -0.51 4.01 3.92 3h4jA1 GLY 32 HA3 0.12 0.07 0.40 -0.51 4.01 4.09 3h4jA1 PRO 33 HA 0.04 0.05 0.36 -0.51 4.44 4.38 3h4jA1 PRO 33 HB2 -1.91 0.02 -0.05 -0.04 2.28 0.30 3h4jA1 PRO 33 HB3 -1.72 -0.06 0.14 -0.04 2.02 0.34 3h4jA1 PRO 33 HG2 -0.20 0.07 0.06 -0.04 2.03 1.92 3h4jA1 PRO 33 HG3 -0.16 0.06 0.09 -0.04 2.03 1.97 3h4jA1 PRO 33 HD2 0.29 0.16 0.19 -0.04 3.68 4.28 3h4jA1 PRO 33 HD3 0.07 0.10 0.21 -0.04 3.65 4.00 3h4jA1 TYR 34 H 0.26 0.28 -0.58 -0.55 8.29 7.71 3h4jA1 TYR 34 HA 0.01 0.24 0.75 -0.75 4.56 4.80 3h4jA1 TYR 34 HB2 0.00 0.07 -0.07 -0.04 3.06 3.02 3h4jA1 TYR 34 HB3 0.02 -0.00 -0.30 -0.04 2.98 2.66 3h4jA1 TYR 34 HD2 -0.02 0.10 -0.16 -0.04 7.15 7.03 3h4jA1 TYR 34 HE2 0.02 0.03 -0.10 -0.04 6.85 6.76 3h4jA1 ILE 35 H 0.13 0.69 0.27 -0.55 8.25 8.79 3h4jA1 ILE 35 HA 0.18 0.15 0.93 -0.75 4.18 4.68 3h4jA1 ILE 35 HB 0.09 -0.04 0.06 -0.04 1.89 1.96 3h4jA1 ILE 35 HG12 0.08 0.19 -0.09 -0.04 1.49 1.62 3h4jA1 ILE 35 HG13 0.08 0.07 0.15 -0.04 1.21 1.47 3h4jA1 ILE 35 HG23 0.08 0.04 0.05 -0.04 0.93 1.06 3h4jA1 ILE 35 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.83 3h4jA1 ILE 36 H 0.12 0.33 0.15 -0.55 8.25 8.30 3h4jA1 ILE 36 HA 0.09 0.06 0.63 -0.75 4.18 4.21 3h4jA1 ILE 36 HB 0.07 0.03 0.09 -0.04 1.89 2.04 3h4jA1 ILE 36 HG12 0.17 -0.03 -0.14 -0.04 1.49 1.45 3h4jA1 ILE 36 HG13 0.14 -0.05 -0.13 -0.04 1.21 1.13 3h4jA1 ILE 36 HG23 0.05 -0.04 -0.07 -0.04 0.93 0.84 3h4jA1 ILE 36 HD13 0.10 -0.02 -0.11 -0.04 0.88 0.81 3h4jA1 ARG 37 H 0.05 0.80 0.40 -0.55 8.46 9.15 3h4jA1 ARG 37 HA 0.03 0.19 0.87 -0.75 4.34 4.68 3h4jA1 ARG 37 HB2 0.03 0.02 -0.18 -0.04 1.90 1.73 3h4jA1 ARG 37 HB3 0.01 -0.03 -0.12 -0.04 1.80 1.62 3h4jA1 ARG 37 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 3h4jA1 ARG 37 HG3 0.02 -0.01 0.14 -0.04 1.67 1.77 3h4jA1 ARG 37 HD2 0.03 0.01 -0.10 -0.04 3.22 3.12 3h4jA1 ARG 37 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 3h4jA1 GLU 38 H 0.03 0.18 0.06 -0.55 8.60 8.33 3h4jA1 GLU 38 HA 0.02 0.02 0.33 -0.75 4.29 3.90 3h4jA1 GLU 38 HB2 0.02 0.47 0.39 -0.04 2.09 2.93 3h4jA1 GLU 38 HB3 0.02 -0.15 -0.09 -0.04 1.99 1.73 3h4jA1 GLU 38 HG2 0.03 0.03 -0.29 -0.04 2.34 2.06 3h4jA1 GLU 38 HG3 0.02 -0.01 0.09 -0.04 2.34 2.40 3h4jA1 THR 39 H 0.01 0.23 0.14 -0.55 8.28 8.11 3h4jA1 THR 39 HA 0.01 0.10 0.96 -0.75 4.39 4.70 3h4jA1 THR 39 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 3h4jA1 THR 39 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 3h4jA1 LEU 40 H 0.04 0.40 0.39 -0.55 8.37 8.66 3h4jA1 LEU 40 HA 0.04 0.12 0.69 -0.75 4.35 4.45 3h4jA1 LEU 40 HB2 0.06 0.17 -0.01 -0.04 1.64 1.81 3h4jA1 LEU 40 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.59 3h4jA1 LEU 40 HG 0.08 -0.07 -0.15 -0.04 1.64 1.46 3h4jA1 LEU 40 HD13 0.15 0.00 -0.10 -0.04 0.93 0.95 3h4jA1 LEU 40 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 3h4jA1 GLY 41 H 0.01 0.31 0.18 -0.55 8.43 8.38 3h4jA1 GLY 41 HA2 -0.01 0.03 0.23 -0.51 4.01 3.75 3h4jA1 GLY 41 HA3 -0.00 0.14 0.76 -0.51 4.01 4.40 3h4jA1 GLU 42 H -0.03 0.14 0.18 -0.55 8.60 8.34 3h4jA1 GLU 42 HA -0.05 0.18 0.86 -0.75 4.29 4.52 3h4jA1 GLU 42 HB2 -0.06 -0.05 0.13 -0.04 2.09 2.07 3h4jA1 GLU 42 HB3 -0.08 0.11 -0.03 -0.04 1.99 1.95 3h4jA1 GLU 42 HG2 -0.04 -0.08 -0.22 -0.04 2.34 1.95 3h4jA1 GLU 42 HG3 -0.04 0.03 -0.02 -0.04 2.34 2.27 3h4jA1 GLY 43 H -0.12 0.53 0.16 -0.55 8.43 8.44 3h4jA1 GLY 43 HA2 -0.71 0.10 0.87 -0.51 4.01 3.75 3h4jA1 GLY 43 HA3 -0.27 0.21 0.28 -0.51 4.01 3.72 3h4jA1 SER 44 H -0.47 0.22 0.09 -0.55 8.46 7.75 3h4jA1 SER 44 HA -0.17 0.03 0.38 -0.75 4.49 3.98 3h4jA1 SER 44 HB2 0.37 0.01 0.21 -0.04 3.95 4.49 3h4jA1 SER 44 HB3 0.13 0.05 0.14 -0.04 3.93 4.21 3h4jA1 PHE 45 H 0.27 0.08 -0.07 -0.55 8.34 8.08 3h4jA1 PHE 45 HA -0.03 0.27 1.16 -0.75 4.62 5.26 3h4jA1 PHE 45 HB2 -0.01 -0.00 0.02 -0.04 3.15 3.12 3h4jA1 PHE 45 HB3 -0.00 -0.09 0.20 -0.04 3.06 3.13 3h4jA1 PHE 45 HD2 0.01 -0.12 -0.03 -0.04 7.28 7.10 3h4jA1 PHE 45 HE2 0.05 -0.11 0.05 -0.04 7.38 7.33 3h4jA1 PHE 45 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 3h4jA1 GLY 46 H -0.00 0.48 -0.05 -0.55 8.43 8.31 3h4jA1 GLY 46 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.79 3h4jA1 GLY 46 HA3 0.07 0.33 0.94 -0.51 4.01 4.84 3h4jA1 LYS 47 H 0.03 0.17 0.22 -0.55 8.42 8.28 3h4jA1 LYS 47 HA -0.01 0.12 0.58 -0.75 4.32 4.25 3h4jA1 LYS 47 HB2 -0.17 -0.04 0.14 -0.04 1.87 1.76 3h4jA1 LYS 47 HB3 -0.15 0.05 0.04 -0.04 1.79 1.69 3h4jA1 LYS 47 HG2 -0.07 0.01 0.05 -0.04 1.46 1.40 3h4jA1 LYS 47 HG3 -0.05 -0.03 0.17 -0.04 1.46 1.51 3h4jA1 LYS 47 HD2 -0.23 -0.00 0.02 -0.04 1.69 1.44 3h4jA1 LYS 47 HD3 -0.18 0.02 0.00 -0.04 1.68 1.49 3h4jA1 LYS 47 HE2 -0.07 0.00 0.00 -0.04 2.99 2.89 3h4jA1 LYS 47 HE3 -0.06 -0.02 0.03 -0.04 2.99 2.90 3h4jA1 VAL 48 H 0.02 0.64 0.43 -0.55 8.24 8.79 3h4jA1 VAL 48 HA 0.16 0.31 1.16 -0.75 4.13 5.01 3h4jA1 VAL 48 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 3h4jA1 VAL 48 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.81 3h4jA1 VAL 48 HG23 0.03 0.02 -0.14 -0.04 0.95 0.83 3h4jA1 LYS 49 H 0.21 0.88 0.41 -0.55 8.42 9.36 3h4jA1 LYS 49 HA 0.07 -0.03 1.29 -0.75 4.32 4.90 3h4jA1 LYS 49 HB2 0.40 -0.01 0.04 -0.04 1.87 2.26 3h4jA1 LYS 49 HB3 0.13 0.12 -0.01 -0.04 1.79 1.99 3h4jA1 LYS 49 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3h4jA1 LYS 49 HG3 -0.04 -0.09 -0.37 -0.04 1.46 0.92 3h4jA1 LYS 49 HD2 -0.56 -0.02 -0.13 -0.04 1.69 0.95 3h4jA1 LYS 49 HD3 0.00 0.04 -0.09 -0.04 1.68 1.59 3h4jA1 LYS 49 HE2 -0.16 -0.00 -0.06 -0.04 2.99 2.73 3h4jA1 LYS 49 HE3 -0.36 -0.07 -0.08 -0.04 2.99 2.44 3h4jA1 LEU 50 H 0.05 0.83 0.39 -0.55 8.37 9.09 3h4jA1 LEU 50 HA -0.01 0.15 0.80 -0.75 4.35 4.54 3h4jA1 LEU 50 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 3h4jA1 LEU 50 HB3 -0.01 -0.04 -0.13 -0.04 1.64 1.43 3h4jA1 LEU 50 HG -0.19 0.05 0.00 -0.04 1.64 1.46 3h4jA1 LEU 50 HD13 -0.20 0.01 -0.03 -0.04 0.93 0.67 3h4jA1 LEU 50 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 3h4jA1 ALA 51 H -0.02 0.69 0.42 -0.55 8.40 8.95 3h4jA1 ALA 51 HA 0.06 0.02 0.83 -0.75 4.34 4.50 3h4jA1 ALA 51 HB3 0.11 -0.01 -0.32 -0.04 1.41 1.15 3h4jA1 THR 52 H 0.13 0.72 0.27 -0.55 8.28 8.85 3h4jA1 THR 52 HA 0.17 0.22 0.75 -0.75 4.39 4.77 3h4jA1 THR 52 HB 0.04 0.01 -0.28 -0.04 4.32 4.05 3h4jA1 THR 52 HG23 0.05 0.02 -0.09 -0.04 1.22 1.16 3h4jA1 HIS 53 H 0.12 0.23 0.15 -0.55 8.41 8.37 3h4jA1 HIS 53 HA -0.45 0.19 0.25 -0.75 4.63 3.87 3h4jA1 HIS 53 HB2 -0.26 0.13 0.10 -0.04 3.26 3.19 3h4jA1 HIS 53 HB3 -0.21 -0.23 0.03 -0.04 3.20 2.75 3h4jA1 HIS 53 HD2 -0.44 0.09 -0.02 -0.04 6.97 6.55 3h4jA1 HIS 53 HE1 -0.76 0.09 0.09 -0.04 7.75 7.13 3h4jA1 TYR 54 H -0.31 0.27 0.33 -0.55 8.29 8.03 3h4jA1 TYR 54 HA 0.02 0.22 0.74 -0.75 4.56 4.79 3h4jA1 TYR 54 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 3h4jA1 TYR 54 HB3 -0.04 0.11 0.14 -0.04 2.98 3.14 3h4jA1 TYR 54 HD2 -0.06 0.13 -0.15 -0.04 7.15 7.03 3h4jA1 TYR 54 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 3h4jA1 LYS 55 H -0.11 -0.06 0.08 -0.55 8.42 7.78 3h4jA1 LYS 55 HA 0.03 0.26 0.82 -0.75 4.32 4.67 3h4jA1 LYS 55 HB2 -0.08 0.04 0.06 -0.04 1.87 1.85 3h4jA1 LYS 55 HB3 -0.42 -0.10 0.14 -0.04 1.79 1.38 3h4jA1 LYS 55 HG2 -0.14 -0.00 -0.04 -0.04 1.46 1.24 3h4jA1 LYS 55 HG3 -0.28 -0.00 -0.28 -0.04 1.46 0.86 3h4jA1 LYS 55 HD2 -0.08 0.04 -0.07 -0.04 1.69 1.54 3h4jA1 LYS 55 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 3h4jA1 LYS 55 HE2 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3h4jA1 LYS 55 HE3 -0.09 0.01 -0.08 -0.04 2.99 2.79 3h4jA1 THR 56 H -0.58 -0.07 -0.00 -0.55 8.28 7.08 3h4jA1 THR 56 HA -0.17 0.29 0.72 -0.75 4.39 4.47 3h4jA1 THR 56 HB -0.38 0.03 0.01 -0.04 4.32 3.93 3h4jA1 THR 56 HG23 -0.78 -0.05 -0.02 -0.04 1.22 0.33 3h4jA1 GLN 57 H -0.04 0.03 -0.55 -0.55 8.47 7.37 3h4jA1 GLN 57 HA 0.02 0.26 0.22 -0.75 4.36 4.11 3h4jA1 GLN 57 HB2 -0.01 0.03 -0.39 -0.04 2.15 1.73 3h4jA1 GLN 57 HB3 0.00 -0.03 0.17 -0.04 2.02 2.12 3h4jA1 GLN 57 HG2 0.02 -0.05 -0.04 -0.04 2.40 2.29 3h4jA1 GLN 57 HG3 0.03 0.06 -0.01 -0.04 2.39 2.43 3h4jA1 GLN 57 HE21 0.05 0.06 0.02 -0.04 6.97 7.06 3h4jA1 GLN 57 HE22 0.03 -0.07 -0.01 -0.04 7.69 7.60 3h4jA1 GLN 58 H 0.02 -0.14 -0.17 -0.55 8.47 7.64 3h4jA1 GLN 58 HA 0.02 0.19 0.73 -0.75 4.36 4.55 3h4jA1 GLN 58 HB2 -0.05 0.08 -0.08 -0.04 2.15 2.05 3h4jA1 GLN 58 HB3 0.04 -0.16 -0.01 -0.04 2.02 1.85 3h4jA1 GLN 58 HG2 0.10 0.18 -0.22 -0.04 2.40 2.42 3h4jA1 GLN 58 HG3 0.02 0.02 0.01 -0.04 2.39 2.40 3h4jA1 GLN 58 HE21 -0.45 -0.01 -0.05 -0.04 6.97 6.41 3h4jA1 GLN 58 HE22 -0.03 0.03 -0.02 -0.04 7.69 7.63 3h4jA1 LYS 59 H 0.05 0.13 0.17 -0.55 8.42 8.23 3h4jA1 LYS 59 HA -0.02 0.16 0.61 -0.75 4.32 4.31 3h4jA1 LYS 59 HB2 0.08 -0.02 0.20 -0.04 1.87 2.09 3h4jA1 LYS 59 HB3 -0.25 0.01 0.05 -0.04 1.79 1.55 3h4jA1 LYS 59 HG2 -0.03 0.06 0.01 -0.04 1.46 1.46 3h4jA1 LYS 59 HG3 0.03 0.00 0.12 -0.04 1.46 1.58 3h4jA1 LYS 59 HD2 0.06 0.01 0.04 -0.04 1.69 1.75 3h4jA1 LYS 59 HD3 0.10 -0.06 0.05 -0.04 1.68 1.73 3h4jA1 LYS 59 HE2 -0.24 -0.02 -0.01 -0.04 2.99 2.69 3h4jA1 LYS 59 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 3h4jA1 VAL 60 H -0.01 0.62 0.42 -0.55 8.24 8.72 3h4jA1 VAL 60 HA 0.15 0.18 0.76 -0.75 4.13 4.46 3h4jA1 VAL 60 HB 0.26 -0.04 -0.32 -0.04 2.12 1.98 3h4jA1 VAL 60 HG13 -0.07 -0.01 -0.43 -0.04 0.97 0.42 3h4jA1 VAL 60 HG23 0.19 0.02 -0.05 -0.04 0.95 1.07 3h4jA1 ALA 61 H 0.07 0.68 0.26 -0.55 8.40 8.87 3h4jA1 ALA 61 HA 0.05 0.23 1.05 -0.75 4.34 4.92 3h4jA1 ALA 61 HB3 0.17 -0.00 -0.01 -0.04 1.41 1.53 3h4jA1 LEU 62 H 0.05 0.72 0.34 -0.55 8.37 8.93 3h4jA1 LEU 62 HA -0.16 0.40 0.98 -0.75 4.35 4.82 3h4jA1 LEU 62 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 3h4jA1 LEU 62 HB3 -0.42 -0.05 -0.11 -0.04 1.64 1.02 3h4jA1 LEU 62 HG -0.08 0.02 -0.36 -0.04 1.64 1.18 3h4jA1 LEU 62 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 3h4jA1 LEU 62 HD23 -0.37 0.03 -0.25 -0.04 0.89 0.26 3h4jA1 LYS 63 H -0.17 0.27 0.27 -0.55 8.42 8.23 3h4jA1 LYS 63 HA 0.12 0.29 1.05 -0.75 4.32 5.03 3h4jA1 LYS 63 HB2 0.00 0.02 -0.09 -0.04 1.87 1.76 3h4jA1 LYS 63 HB3 -0.07 -0.01 0.12 -0.04 1.79 1.79 3h4jA1 LYS 63 HG2 -0.01 -0.02 -0.44 -0.04 1.46 0.95 3h4jA1 LYS 63 HG3 0.06 0.07 -0.34 -0.04 1.46 1.21 3h4jA1 LYS 63 HD2 -0.08 -0.05 -0.03 -0.04 1.69 1.48 3h4jA1 LYS 63 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.54 3h4jA1 LYS 63 HE2 0.04 -0.05 -0.14 -0.04 2.99 2.79 3h4jA1 LYS 63 HE3 0.01 -0.00 -0.14 -0.04 2.99 2.82 3h4jA1 PHE 64 H 0.43 0.92 0.14 -0.55 8.34 9.27 3h4jA1 PHE 64 HA -0.02 0.13 0.77 -0.75 4.62 4.76 3h4jA1 PHE 64 HB2 -0.01 -0.06 0.18 -0.04 3.15 3.23 3h4jA1 PHE 64 HB3 -0.01 -0.06 -0.10 -0.04 3.06 2.86 3h4jA1 PHE 64 HD2 -0.02 0.17 -0.10 -0.04 7.28 7.29 3h4jA1 PHE 64 HE2 -0.02 0.02 -0.14 -0.04 7.38 7.20 3h4jA1 PHE 64 HZ -0.01 0.03 -0.16 -0.04 7.32 7.14 3h4jA1 ILE 65 H 0.02 0.45 0.07 -0.55 8.25 8.23 3h4jA1 ILE 65 HA 0.13 0.30 0.72 -0.75 4.18 4.57 3h4jA1 ILE 65 HB 0.02 0.07 0.19 -0.04 1.89 2.12 3h4jA1 ILE 65 HG12 0.16 0.04 -0.03 -0.04 1.49 1.62 3h4jA1 ILE 65 HG13 0.01 -0.08 -0.19 -0.04 1.21 0.92 3h4jA1 ILE 65 HG23 0.14 0.01 -0.07 -0.04 0.93 0.98 3h4jA1 ILE 65 HD13 -0.19 0.02 -0.01 -0.04 0.88 0.66 3h4jA1 SER 66 H 0.07 0.24 0.24 -0.55 8.46 8.46 3h4jA1 SER 66 HA 0.05 0.07 0.51 -0.75 4.49 4.36 3h4jA1 SER 66 HB2 0.03 0.06 0.13 -0.04 3.95 4.14 3h4jA1 SER 66 HB3 0.03 0.02 0.21 -0.04 3.93 4.14 3h4jA1 ARG 67 H 0.01 0.90 0.49 -0.55 8.46 9.31 3h4jA1 ARG 67 HA -0.03 0.06 0.41 -0.75 4.34 4.03 3h4jA1 ARG 67 HB2 -0.00 0.10 0.22 -0.04 1.90 2.17 3h4jA1 ARG 67 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.69 3h4jA1 ARG 67 HG2 -0.01 -0.08 -0.16 -0.04 1.67 1.38 3h4jA1 ARG 67 HG3 0.00 0.02 -0.58 -0.04 1.67 1.07 3h4jA1 ARG 67 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.01 3h4jA1 ARG 67 HD3 -0.01 0.02 -0.16 -0.04 3.22 3.03 3h4jA1 GLN 68 H -0.00 0.14 0.02 -0.55 8.47 8.09 3h4jA1 GLN 68 HA -0.01 0.12 0.41 -0.75 4.36 4.12 3h4jA1 GLN 68 HB2 -0.00 -0.12 0.15 -0.04 2.15 2.14 3h4jA1 GLN 68 HB3 -0.00 0.06 0.00 -0.04 2.02 2.04 3h4jA1 GLN 68 HG2 -0.00 0.05 0.06 -0.04 2.40 2.47 3h4jA1 GLN 68 HG3 -0.00 0.01 0.12 -0.04 2.39 2.48 3h4jA1 GLN 68 HE21 -0.00 0.01 0.02 -0.04 6.97 6.95 3h4jA1 GLN 68 HE22 -0.00 0.03 0.02 -0.04 7.69 7.70 3h4jA1 LEU 69 H -0.00 0.07 -0.12 -0.55 8.37 7.78 3h4jA1 LEU 69 HA -0.00 0.05 0.34 -0.75 4.35 3.98 3h4jA1 LEU 69 HB2 0.01 0.09 0.08 -0.04 1.64 1.78 3h4jA1 LEU 69 HB3 -0.00 0.05 0.02 -0.04 1.64 1.67 3h4jA1 LEU 69 HG 0.00 -0.10 0.07 -0.04 1.64 1.58 3h4jA1 LEU 69 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 3h4jA1 LEU 69 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 3h4jA1 LEU 70 H -0.01 0.52 -0.19 -0.55 8.37 8.14 3h4jA1 LEU 70 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 3h4jA1 LEU 70 HB2 -0.05 0.21 0.11 -0.04 1.64 1.88 3h4jA1 LEU 70 HB3 -0.23 0.00 -0.09 -0.04 1.64 1.28 3h4jA1 LEU 70 HG 0.09 0.01 0.01 -0.04 1.64 1.71 3h4jA1 LEU 70 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 3h4jA1 LEU 70 HD23 0.11 -0.03 0.07 -0.04 0.89 0.99 3h4jA1 LYS 71 H -0.08 0.62 -0.28 -0.55 8.42 8.12 3h4jA1 LYS 71 HA -0.18 -0.03 0.49 -0.75 4.32 3.85 3h4jA1 LYS 71 HB2 -0.04 0.14 0.23 -0.04 1.87 2.16 3h4jA1 LYS 71 HB3 -0.02 -0.08 0.04 -0.04 1.79 1.69 3h4jA1 LYS 71 HG2 -0.10 -0.09 0.04 -0.04 1.46 1.27 3h4jA1 LYS 71 HG3 -0.09 0.35 0.12 -0.04 1.46 1.80 3h4jA1 LYS 71 HD2 -0.02 -0.06 -0.09 -0.04 1.69 1.47 3h4jA1 LYS 71 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3h4jA1 LYS 71 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3h4jA1 LYS 71 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 3h4jA1 LYS 72 H -0.01 0.49 -0.01 -0.55 8.42 8.33 3h4jA1 LYS 72 HA 0.02 0.08 0.55 -0.75 4.32 4.21 3h4jA1 LYS 72 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 3h4jA1 LYS 72 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 3h4jA1 LYS 72 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3h4jA1 LYS 72 HG3 -0.00 0.09 -0.02 -0.04 1.46 1.49 3h4jA1 LYS 72 HD2 -0.00 -0.05 -0.09 -0.04 1.69 1.51 3h4jA1 LYS 72 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3h4jA1 LYS 72 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3h4jA1 LYS 72 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.84 3h4jA1 SER 73 H 0.02 0.34 -0.33 -0.55 8.46 7.94 3h4jA1 SER 73 HA 0.04 0.14 0.61 -0.75 4.49 4.52 3h4jA1 SER 73 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 3h4jA1 SER 73 HB3 0.08 -0.00 0.04 -0.04 3.93 4.01 3h4jA1 ASP 74 H 0.18 0.41 -0.11 -0.55 8.40 8.34 3h4jA1 ASP 74 HA 0.50 -0.06 0.31 -0.75 4.63 4.63 3h4jA1 ASP 74 HB2 0.08 0.12 -0.24 -0.04 2.71 2.64 3h4jA1 ASP 74 HB3 0.06 -0.06 0.21 -0.04 2.70 2.87 3h4jA1 MET 75 H 0.12 0.14 -1.11 -0.55 8.47 7.08 3h4jA1 MET 75 HA 0.04 0.14 0.70 -0.75 4.52 4.65 3h4jA1 MET 75 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 3h4jA1 MET 75 HB3 0.05 -0.04 0.21 -0.04 2.03 2.21 3h4jA1 MET 75 HG2 0.03 -0.03 0.07 -0.04 2.63 2.65 3h4jA1 MET 75 HG3 0.03 0.03 0.09 -0.04 2.56 2.66 3h4jA1 MET 75 HE3 0.02 -0.02 0.02 -0.04 2.10 2.08 3h4jA1 HIS 76 H 0.07 0.15 -0.75 -0.55 8.41 7.33 3h4jA1 HIS 76 HA 0.09 0.11 0.78 -0.75 4.63 4.85 3h4jA1 HIS 76 HB2 0.08 0.01 0.18 -0.04 3.26 3.49 3h4jA1 HIS 76 HB3 0.06 0.12 0.06 -0.04 3.20 3.40 3h4jA1 HIS 76 HD2 0.03 -0.06 0.05 -0.04 6.97 6.94 3h4jA1 HIS 76 HE1 0.02 0.07 0.03 -0.04 7.75 7.82 3h4jA1 MET 77 H -0.08 0.22 -0.19 -0.55 8.47 7.88 3h4jA1 MET 77 HA -0.23 0.16 0.66 -0.75 4.52 4.36 3h4jA1 MET 77 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 3h4jA1 MET 77 HB3 -0.06 0.04 0.14 -0.04 2.03 2.12 3h4jA1 MET 77 HG2 -0.14 0.08 0.09 -0.04 2.63 2.61 3h4jA1 MET 77 HG3 -0.06 0.06 0.10 -0.04 2.56 2.62 3h4jA1 MET 77 HE3 -0.05 0.00 0.05 -0.04 2.10 2.07 3h4jA1 ARG 78 H 0.03 -0.25 -0.68 -0.55 8.46 7.01 3h4jA1 ARG 78 HA 0.05 0.23 0.71 -0.75 4.34 4.58 3h4jA1 ARG 78 HB2 0.08 0.01 -0.05 -0.04 1.90 1.90 3h4jA1 ARG 78 HB3 0.08 0.05 -0.04 -0.04 1.80 1.84 3h4jA1 ARG 78 HG2 0.05 0.08 -0.05 -0.04 1.67 1.70 3h4jA1 ARG 78 HG3 0.04 -0.06 -0.24 -0.04 1.67 1.36 3h4jA1 ARG 78 HD2 0.05 0.01 -0.04 -0.04 3.22 3.20 3h4jA1 ARG 78 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 3h4jA1 VAL 79 H 0.11 -0.17 -0.07 -0.55 8.24 7.56 3h4jA1 VAL 79 HA 0.09 0.12 0.41 -0.75 4.13 3.99 3h4jA1 VAL 79 HB 0.26 -0.07 0.27 -0.04 2.12 2.53 3h4jA1 VAL 79 HG13 0.09 0.03 -0.11 -0.04 0.97 0.93 3h4jA1 VAL 79 HG23 0.32 0.03 0.13 -0.04 0.95 1.39 3h4jA1 GLU 80 H 0.11 0.74 0.05 -0.55 8.60 8.94 3h4jA1 GLU 80 HA 0.11 0.06 0.36 -0.75 4.29 4.07 3h4jA1 GLU 80 HB2 0.19 0.05 0.16 -0.04 2.09 2.45 3h4jA1 GLU 80 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.94 3h4jA1 GLU 80 HG2 0.09 -0.00 0.08 -0.04 2.34 2.47 3h4jA1 GLU 80 HG3 0.08 -0.02 0.01 -0.04 2.34 2.37 3h4jA1 ARG 81 H 0.05 0.06 -0.67 -0.55 8.46 7.35 3h4jA1 ARG 81 HA 0.05 0.27 0.98 -0.75 4.34 4.88 3h4jA1 ARG 81 HB2 0.06 0.02 0.07 -0.04 1.90 2.01 3h4jA1 ARG 81 HB3 0.03 -0.01 -0.06 -0.04 1.80 1.72 3h4jA1 ARG 81 HG2 0.05 0.01 -0.06 -0.04 1.67 1.63 3h4jA1 ARG 81 HG3 0.10 0.05 -0.34 -0.04 1.67 1.44 3h4jA1 ARG 81 HD2 0.08 -0.01 -0.05 -0.04 3.22 3.21 3h4jA1 ARG 81 HD3 0.06 -0.01 -0.01 -0.04 3.22 3.21 3h4jA1 GLU 82 H 0.07 0.54 -0.01 -0.55 8.60 8.64 3h4jA1 GLU 82 HA 0.14 0.06 0.44 -0.75 4.29 4.18 3h4jA1 GLU 82 HB2 0.07 0.30 0.15 -0.04 2.09 2.57 3h4jA1 GLU 82 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.93 3h4jA1 GLU 82 HG2 0.04 0.01 0.07 -0.04 2.34 2.41 3h4jA1 GLU 82 HG3 0.08 0.02 0.05 -0.04 2.34 2.46 3h4jA1 ILE 83 H 0.05 0.20 -0.64 -0.55 8.25 7.30 3h4jA1 ILE 83 HA 0.01 0.11 0.57 -0.75 4.18 4.11 3h4jA1 ILE 83 HB -0.00 -0.01 -0.03 -0.04 1.89 1.81 3h4jA1 ILE 83 HG12 0.01 -0.04 -0.00 -0.04 1.49 1.42 3h4jA1 ILE 83 HG13 0.03 -0.05 -0.18 -0.04 1.21 0.97 3h4jA1 ILE 83 HG23 -0.05 0.00 -0.05 -0.04 0.93 0.79 3h4jA1 ILE 83 HD13 0.03 0.04 -0.06 -0.04 0.88 0.84 3h4jA1 SER 84 H 0.07 0.29 -0.17 -0.55 8.46 8.10 3h4jA1 SER 84 HA 0.07 0.08 0.57 -0.75 4.49 4.46 3h4jA1 SER 84 HB2 0.08 -0.12 -0.23 -0.04 3.95 3.64 3h4jA1 SER 84 HB3 0.05 0.29 0.02 -0.04 3.93 4.26 3h4jA1 TYR 85 H 0.20 0.36 -0.18 -0.55 8.29 8.11 3h4jA1 TYR 85 HA 0.05 0.05 0.40 -0.75 4.56 4.31 3h4jA1 TYR 85 HB2 0.05 0.00 0.08 -0.04 3.06 3.15 3h4jA1 TYR 85 HB3 0.05 0.07 0.02 -0.04 2.98 3.07 3h4jA1 TYR 85 HD2 0.04 -0.04 0.09 -0.04 7.15 7.20 3h4jA1 TYR 85 HE2 0.04 -0.03 -0.01 -0.04 6.85 6.81 3h4jA1 LEU 86 H 0.13 -0.04 -1.41 -0.55 8.37 6.50 3h4jA1 LEU 86 HA 0.08 0.21 0.90 -0.75 4.35 4.78 3h4jA1 LEU 86 HB2 0.05 0.08 0.05 -0.04 1.64 1.78 3h4jA1 LEU 86 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 3h4jA1 LEU 86 HG 0.04 0.09 -0.06 -0.04 1.64 1.66 3h4jA1 LEU 86 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 3h4jA1 LEU 86 HD23 0.07 -0.00 0.04 -0.04 0.89 0.96 3h4jA1 LYS 87 H 0.06 0.39 0.17 -0.55 8.42 8.49 3h4jA1 LYS 87 HA 0.04 0.12 0.37 -0.75 4.32 4.10 3h4jA1 LYS 87 HB2 0.06 -0.01 0.07 -0.04 1.87 1.95 3h4jA1 LYS 87 HB3 0.04 -0.00 0.09 -0.04 1.79 1.88 3h4jA1 LYS 87 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3h4jA1 LYS 87 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 3h4jA1 LYS 87 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 3h4jA1 LYS 87 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 3h4jA1 LYS 87 HE2 0.03 0.05 0.10 -0.04 2.99 3.13 3h4jA1 LYS 87 HE3 0.04 -0.05 0.06 -0.04 2.99 3.00 3h4jA1 LEU 88 H 0.09 0.06 -0.89 -0.55 8.37 7.08 3h4jA1 LEU 88 HA 0.05 0.17 0.71 -0.75 4.35 4.53 3h4jA1 LEU 88 HB2 0.06 -0.08 0.06 -0.04 1.64 1.63 3h4jA1 LEU 88 HB3 0.07 0.02 -0.03 -0.04 1.64 1.66 3h4jA1 LEU 88 HG 0.11 -0.05 -0.28 -0.04 1.64 1.38 3h4jA1 LEU 88 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.86 3h4jA1 LEU 88 HD23 0.26 0.07 -0.31 -0.04 0.89 0.88 3h4jA1 LEU 89 H 0.06 0.60 -0.19 -0.55 8.37 8.29 3h4jA1 LEU 89 HA 0.10 0.04 0.54 -0.75 4.35 4.28 3h4jA1 LEU 89 HB2 -0.00 0.06 0.21 -0.04 1.64 1.86 3h4jA1 LEU 89 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.48 3h4jA1 LEU 89 HG 0.08 0.10 0.04 -0.04 1.64 1.83 3h4jA1 LEU 89 HD13 -0.08 -0.00 0.00 -0.04 0.93 0.81 3h4jA1 LEU 89 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 3h4jA1 ARG 90 H 0.06 0.26 0.08 -0.55 8.46 8.32 3h4jA1 ARG 90 HA -0.00 0.13 0.83 -0.75 4.34 4.54 3h4jA1 ARG 90 HB2 0.02 0.03 -0.01 -0.04 1.90 1.90 3h4jA1 ARG 90 HB3 -0.02 0.00 -0.00 -0.04 1.80 1.74 3h4jA1 ARG 90 HG2 0.04 0.07 -0.09 -0.04 1.67 1.65 3h4jA1 ARG 90 HG3 0.02 -0.01 -0.09 -0.04 1.67 1.55 3h4jA1 ARG 90 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.08 3h4jA1 ARG 90 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 3h4jA1 HIS 91 H -0.03 0.29 0.00 -0.55 8.41 8.12 3h4jA1 HIS 91 HA -0.23 0.19 0.48 -0.75 4.63 4.31 3h4jA1 HIS 91 HB2 -0.83 0.14 -0.19 -0.04 3.26 2.35 3h4jA1 HIS 91 HB3 -0.41 -0.03 -0.16 -0.04 3.20 2.56 3h4jA1 HIS 91 HD2 -1.36 0.03 -0.05 -0.04 6.97 5.54 3h4jA1 HIS 91 HE1 0.12 0.06 -0.07 -0.04 7.75 7.82 3h4jA1 PRO 92 HA -0.20 0.02 0.34 -0.51 4.44 4.09 3h4jA1 PRO 92 HB2 -0.59 0.04 -0.05 -0.04 2.28 1.63 3h4jA1 PRO 92 HB3 -0.39 0.01 0.08 -0.04 2.02 1.68 3h4jA1 PRO 92 HG2 -0.21 0.10 0.03 -0.04 2.03 1.91 3h4jA1 PRO 92 HG3 -0.27 0.06 0.05 -0.04 2.03 1.83 3h4jA1 PRO 92 HD2 -1.47 0.12 0.11 -0.04 3.68 2.39 3h4jA1 PRO 92 HD3 -0.45 0.19 0.13 -0.04 3.65 3.48 3h4jA1 HIS 93 H 0.86 0.04 -0.63 -0.55 8.41 8.13 3h4jA1 HIS 93 HA 0.07 0.24 0.91 -0.75 4.63 5.10 3h4jA1 HIS 93 HB2 0.12 -0.02 0.08 -0.04 3.26 3.40 3h4jA1 HIS 93 HB3 0.05 0.00 0.15 -0.04 3.20 3.36 3h4jA1 HIS 93 HD2 0.08 0.26 0.08 -0.04 6.97 7.35 3h4jA1 HIS 93 HE1 0.25 0.00 -0.05 -0.04 7.75 7.91 3h4jA1 ILE 94 H 0.01 0.60 -0.02 -0.55 8.25 8.29 3h4jA1 ILE 94 HA -0.08 0.13 0.71 -0.75 4.18 4.19 3h4jA1 ILE 94 HB -0.35 0.08 -0.05 -0.04 1.89 1.53 3h4jA1 ILE 94 HG12 -0.24 -0.02 -0.22 -0.04 1.49 0.97 3h4jA1 ILE 94 HG13 -0.08 0.09 0.02 -0.04 1.21 1.20 3h4jA1 ILE 94 HG23 -0.37 -0.01 -0.15 -0.04 0.93 0.36 3h4jA1 ILE 94 HD13 -0.10 -0.05 -0.41 -0.04 0.88 0.27 3h4jA1 ILE 95 H 0.01 0.54 0.16 -0.55 8.25 8.41 3h4jA1 ILE 95 HA -0.05 -0.08 0.41 -0.75 4.18 3.71 3h4jA1 ILE 95 HB 0.06 0.08 0.19 -0.04 1.89 2.18 3h4jA1 ILE 95 HG12 -0.00 0.02 -0.07 -0.04 1.49 1.40 3h4jA1 ILE 95 HG13 -0.04 -0.06 -0.14 -0.04 1.21 0.93 3h4jA1 ILE 95 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3h4jA1 ILE 95 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.60 3h4jA1 LYS 96 H -0.19 -0.01 0.26 -0.55 8.42 7.92 3h4jA1 LYS 96 HA -0.11 0.33 0.83 -0.75 4.32 4.62 3h4jA1 LYS 96 HB2 -0.38 -0.16 0.06 -0.04 1.87 1.35 3h4jA1 LYS 96 HB3 -0.07 0.12 -0.06 -0.04 1.79 1.74 3h4jA1 LYS 96 HG2 -0.03 0.04 0.04 -0.04 1.46 1.46 3h4jA1 LYS 96 HG3 -0.05 0.15 0.08 -0.04 1.46 1.60 3h4jA1 LYS 96 HD2 0.23 -0.09 -0.03 -0.04 1.69 1.76 3h4jA1 LYS 96 HD3 0.10 0.03 -0.03 -0.04 1.68 1.74 3h4jA1 LYS 96 HE2 0.01 -0.01 -0.15 -0.04 2.99 2.80 3h4jA1 LYS 96 HE3 -0.02 -0.17 -0.23 -0.04 2.99 2.53 3h4jA1 LEU 97 H -0.07 0.39 0.07 -0.55 8.37 8.21 3h4jA1 LEU 97 HA -0.13 0.10 0.80 -0.75 4.35 4.37 3h4jA1 LEU 97 HB2 -0.04 -0.03 -0.03 -0.04 1.64 1.50 3h4jA1 LEU 97 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.64 3h4jA1 LEU 97 HG -0.01 0.00 -0.21 -0.04 1.64 1.37 3h4jA1 LEU 97 HD13 -0.07 0.04 -0.03 -0.04 0.93 0.84 3h4jA1 LEU 97 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 3h4jA1 TYR 98 H -0.20 0.28 0.08 -0.55 8.29 7.90 3h4jA1 TYR 98 HA 0.01 0.09 0.42 -0.75 4.56 4.33 3h4jA1 TYR 98 HB2 -0.01 -0.08 -0.02 -0.04 3.06 2.92 3h4jA1 TYR 98 HB3 0.05 -0.05 -0.06 -0.04 2.98 2.88 3h4jA1 TYR 98 HD2 0.03 0.02 -0.17 -0.04 7.15 6.99 3h4jA1 TYR 98 HE2 0.04 0.04 -0.06 -0.04 6.85 6.83 3h4jA1 ASP 99 H 0.05 0.34 0.15 -0.55 8.40 8.39 3h4jA1 ASP 99 HA 0.05 0.24 0.51 -0.75 4.63 4.68 3h4jA1 ASP 99 HB2 0.10 0.09 -0.36 -0.04 2.71 2.49 3h4jA1 ASP 99 HB3 0.02 -0.12 -0.07 -0.04 2.70 2.49 3h4jA1 VAL 100 H -0.00 0.19 -0.00 -0.55 8.24 7.88 3h4jA1 VAL 100 HA -0.07 0.19 0.84 -0.75 4.13 4.34 3h4jA1 VAL 100 HB -0.01 0.01 0.12 -0.04 2.12 2.20 3h4jA1 VAL 100 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 3h4jA1 VAL 100 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.59 3h4jA1 ILE 101 H -0.08 0.07 -0.03 -0.55 8.25 7.65 3h4jA1 ILE 101 HA -0.02 0.09 0.59 -0.75 4.18 4.09 3h4jA1 ILE 101 HB -0.09 -0.05 -0.02 -0.04 1.89 1.69 3h4jA1 ILE 101 HG12 0.01 0.05 -0.05 -0.04 1.49 1.46 3h4jA1 ILE 101 HG13 -0.04 -0.10 -0.06 -0.04 1.21 0.97 3h4jA1 ILE 101 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.69 3h4jA1 ILE 101 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 3h4jA1 THR 102 H -0.02 0.17 0.22 -0.55 8.28 8.10 3h4jA1 THR 102 HA -0.03 0.11 1.11 -0.75 4.39 4.82 3h4jA1 THR 102 HB -0.01 -0.04 0.17 -0.04 4.32 4.40 3h4jA1 THR 102 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.16 3h4jA1 THR 103 H -0.01 0.53 0.29 -0.55 8.28 8.54 3h4jA1 THR 103 HA -0.00 0.18 0.78 -0.75 4.39 4.59 3h4jA1 THR 103 HB 0.01 0.04 0.17 -0.04 4.32 4.50 3h4jA1 THR 103 HG23 0.00 0.03 -0.07 -0.04 1.22 1.15 3h4jA1 PRO 104 HA 0.00 0.16 0.56 -0.51 4.44 4.65 3h4jA1 PRO 104 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 3h4jA1 PRO 104 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 3h4jA1 PRO 104 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 3h4jA1 PRO 104 HG3 0.01 0.08 0.07 -0.04 2.03 2.14 3h4jA1 PRO 104 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 3h4jA1 PRO 104 HD3 0.01 0.16 0.20 -0.04 3.65 3.97 3h4jA1 THR 105 H 0.02 0.06 0.01 -0.55 8.28 7.82 3h4jA1 THR 105 HA 0.01 0.16 0.74 -0.75 4.39 4.55 3h4jA1 THR 105 HB 0.02 -0.04 0.02 -0.04 4.32 4.29 3h4jA1 THR 105 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 3h4jA1 ASP 106 H 0.05 0.04 0.03 -0.55 8.40 7.96 3h4jA1 ASP 106 HA 0.04 0.19 1.07 -0.75 4.63 5.17 3h4jA1 ASP 106 HB2 0.16 -0.02 -0.09 -0.04 2.71 2.72 3h4jA1 ASP 106 HB3 0.12 0.02 -0.21 -0.04 2.70 2.59 3h4jA1 ILE 107 H 0.01 0.58 0.12 -0.55 8.25 8.41 3h4jA1 ILE 107 HA -0.04 0.12 0.90 -0.75 4.18 4.40 3h4jA1 ILE 107 HB -0.04 0.05 0.04 -0.04 1.89 1.90 3h4jA1 ILE 107 HG12 -0.00 0.09 0.06 -0.04 1.49 1.59 3h4jA1 ILE 107 HG13 -0.01 -0.07 0.13 -0.04 1.21 1.22 3h4jA1 ILE 107 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 3h4jA1 ILE 107 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.74 3h4jA1 VAL 108 H -0.14 0.29 0.08 -0.55 8.24 7.93 3h4jA1 VAL 108 HA -0.36 0.23 0.60 -0.75 4.13 3.85 3h4jA1 VAL 108 HB -0.74 -0.06 -0.08 -0.04 2.12 1.20 3h4jA1 VAL 108 HG13 -0.41 -0.01 -0.11 -0.04 0.97 0.40 3h4jA1 VAL 108 HG23 -0.22 0.07 -0.20 -0.04 0.95 0.56 3h4jA1 MET 109 H -0.29 0.09 0.24 -0.55 8.47 7.97 3h4jA1 MET 109 HA -0.13 0.21 1.13 -0.75 4.52 4.98 3h4jA1 MET 109 HB2 -0.12 -0.15 0.17 -0.04 2.15 2.01 3h4jA1 MET 109 HB3 -0.10 0.09 -0.01 -0.04 2.03 1.96 3h4jA1 MET 109 HG2 -0.11 0.15 -0.35 -0.04 2.63 2.28 3h4jA1 MET 109 HG3 -0.13 0.10 -0.07 -0.04 2.56 2.43 3h4jA1 MET 109 HE3 -0.15 -0.04 -0.02 -0.04 2.10 1.85 3h4jA1 VAL 110 H -0.12 0.38 0.06 -0.55 8.24 8.01 3h4jA1 VAL 110 HA -0.22 0.13 0.59 -0.75 4.13 3.87 3h4jA1 VAL 110 HB -0.01 -0.25 0.22 -0.04 2.12 2.03 3h4jA1 VAL 110 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3h4jA1 VAL 110 HG23 -0.29 -0.00 -0.13 -0.04 0.95 0.48 3h4jA1 ILE 111 H -0.08 0.63 0.44 -0.55 8.25 8.68 3h4jA1 ILE 111 HA -0.20 0.22 1.12 -0.75 4.18 4.56 3h4jA1 ILE 111 HB -0.03 0.04 0.08 -0.04 1.89 1.93 3h4jA1 ILE 111 HG12 -0.07 -0.02 -0.12 -0.04 1.49 1.24 3h4jA1 ILE 111 HG13 -0.09 -0.02 -0.69 -0.04 1.21 0.37 3h4jA1 ILE 111 HG23 -0.05 0.09 -0.13 -0.04 0.93 0.80 3h4jA1 ILE 111 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 3h4jA1 GLU 112 H -0.36 0.51 0.28 -0.55 8.60 8.48 3h4jA1 GLU 112 HA -0.08 0.07 0.40 -0.75 4.29 3.92 3h4jA1 GLU 112 HB2 -0.39 -0.01 0.31 -0.04 2.09 1.96 3h4jA1 GLU 112 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.89 3h4jA1 GLU 112 HG2 0.07 -0.16 0.09 -0.04 2.34 2.30 3h4jA1 GLU 112 HG3 0.13 0.05 0.12 -0.04 2.34 2.60 3h4jA1 TYR 113 H 0.17 0.19 0.13 -0.55 8.29 8.23 3h4jA1 TYR 113 HA 0.02 0.11 0.64 -0.75 4.56 4.57 3h4jA1 TYR 113 HB2 0.04 0.09 -0.28 -0.04 3.06 2.87 3h4jA1 TYR 113 HB3 0.07 0.10 -0.14 -0.04 2.98 2.97 3h4jA1 TYR 113 HD2 0.05 0.02 -0.17 -0.04 7.15 7.00 3h4jA1 TYR 113 HE2 0.05 0.02 -0.06 -0.04 6.85 6.81 3h4jA1 ALA 114 H -0.30 0.29 -0.13 -0.55 8.40 7.72 3h4jA1 ALA 114 HA -0.07 0.05 0.73 -0.75 4.34 4.29 3h4jA1 ALA 114 HB3 -0.05 -0.01 -0.27 -0.04 1.41 1.04 3h4jA1 GLY 115 H -0.54 0.15 -0.09 -0.55 8.43 7.40 3h4jA1 GLY 115 HA2 -0.54 0.06 0.30 -0.51 4.01 3.32 3h4jA1 GLY 115 HA3 -0.18 0.01 0.31 -0.51 4.01 3.63 3h4jA1 GLY 116 H -0.10 0.19 -0.70 -0.55 8.43 7.28 3h4jA1 GLY 116 HA2 0.02 0.18 0.86 -0.51 4.01 4.56 3h4jA1 GLY 116 HA3 0.02 0.06 0.24 -0.51 4.01 3.82 3h4jA1 GLU 117 H 0.06 0.24 0.13 -0.55 8.60 8.48 3h4jA1 GLU 117 HA -0.01 0.24 0.84 -0.75 4.29 4.61 3h4jA1 GLU 117 HB2 0.02 0.06 -0.22 -0.04 2.09 1.91 3h4jA1 GLU 117 HB3 0.05 -0.15 0.00 -0.04 1.99 1.85 3h4jA1 GLU 117 HG2 -0.01 0.22 -0.06 -0.04 2.34 2.44 3h4jA1 GLU 117 HG3 -0.00 0.04 -0.06 -0.04 2.34 2.27 3h4jA1 LEU 118 H 0.01 0.91 0.24 -0.55 8.37 8.98 3h4jA1 LEU 118 HA -0.04 0.05 0.26 -0.75 4.35 3.87 3h4jA1 LEU 118 HB2 0.01 0.24 0.06 -0.04 1.64 1.90 3h4jA1 LEU 118 HB3 0.28 -0.10 0.09 -0.04 1.64 1.87 3h4jA1 LEU 118 HG -0.29 0.04 -0.09 -0.04 1.64 1.26 3h4jA1 LEU 118 HD13 0.10 0.01 -0.08 -0.04 0.93 0.92 3h4jA1 LEU 118 HD23 -0.15 -0.01 -0.16 -0.04 0.89 0.53 3h4jA1 PHE 119 H 0.45 0.19 -0.05 -0.55 8.34 8.38 3h4jA1 PHE 119 HA 0.04 0.12 0.32 -0.75 4.62 4.34 3h4jA1 PHE 119 HB2 0.03 -0.05 -0.02 -0.04 3.15 3.07 3h4jA1 PHE 119 HB3 0.03 0.05 -0.08 -0.04 3.06 3.03 3h4jA1 PHE 119 HD2 0.02 -0.07 -0.03 -0.04 7.28 7.16 3h4jA1 PHE 119 HE2 0.03 0.03 -0.03 -0.04 7.38 7.37 3h4jA1 PHE 119 HZ 0.04 0.03 -0.07 -0.04 7.32 7.27 3h4jA1 ASP 120 H 0.17 0.11 -0.54 -0.55 8.40 7.59 3h4jA1 ASP 120 HA 0.10 0.06 0.41 -0.75 4.63 4.44 3h4jA1 ASP 120 HB2 0.10 0.15 0.14 -0.04 2.71 3.07 3h4jA1 ASP 120 HB3 0.08 0.01 -0.02 -0.04 2.70 2.73 3h4jA1 TYR 121 H 0.21 0.51 -0.02 -0.55 8.29 8.44 3h4jA1 TYR 121 HA 0.03 -0.02 0.41 -0.75 4.56 4.22 3h4jA1 TYR 121 HB2 -0.00 -0.04 0.08 -0.04 3.06 3.06 3h4jA1 TYR 121 HB3 -0.03 0.18 0.13 -0.04 2.98 3.23 3h4jA1 TYR 121 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 3h4jA1 TYR 121 HE2 0.12 -0.01 -0.06 -0.04 6.85 6.86 3h4jA1 ILE 122 H 0.14 0.43 -0.18 -0.55 8.25 8.09 3h4jA1 ILE 122 HA 0.03 0.13 0.35 -0.75 4.18 3.94 3h4jA1 ILE 122 HB -0.07 0.04 0.02 -0.04 1.89 1.84 3h4jA1 ILE 122 HG12 0.09 0.00 -0.06 -0.04 1.49 1.48 3h4jA1 ILE 122 HG13 0.04 0.04 -0.17 -0.04 1.21 1.08 3h4jA1 ILE 122 HG23 -0.06 0.05 -0.15 -0.04 0.93 0.73 3h4jA1 ILE 122 HD13 -0.16 0.01 -0.20 -0.04 0.88 0.49 3h4jA1 VAL 123 H 0.03 0.30 -0.38 -0.55 8.24 7.64 3h4jA1 VAL 123 HA -0.00 0.07 0.50 -0.75 4.13 3.94 3h4jA1 VAL 123 HB 0.03 0.09 0.23 -0.04 2.12 2.44 3h4jA1 VAL 123 HG13 0.02 -0.03 -0.07 -0.04 0.97 0.85 3h4jA1 VAL 123 HG23 0.05 0.09 0.04 -0.04 0.95 1.09 3h4jA1 GLU 124 H -0.03 0.58 0.01 -0.55 8.60 8.61 3h4jA1 GLU 124 HA -0.04 -0.01 0.42 -0.75 4.29 3.91 3h4jA1 GLU 124 HB2 -0.10 0.08 0.22 -0.04 2.09 2.25 3h4jA1 GLU 124 HB3 -0.13 -0.02 -0.03 -0.04 1.99 1.76 3h4jA1 GLU 124 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 3h4jA1 GLU 124 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 3h4jA1 LYS 125 H -0.20 0.67 -0.00 -0.55 8.42 8.33 3h4jA1 LYS 125 HA -0.12 0.07 0.70 -0.75 4.32 4.22 3h4jA1 LYS 125 HB2 -0.19 0.10 -0.08 -0.04 1.87 1.67 3h4jA1 LYS 125 HB3 -0.16 -0.10 0.06 -0.04 1.79 1.55 3h4jA1 LYS 125 HG2 -0.57 -0.02 0.07 -0.04 1.46 0.90 3h4jA1 LYS 125 HG3 -1.41 -0.06 -0.02 -0.04 1.46 -0.07 3h4jA1 LYS 125 HD2 -0.57 -0.06 -0.03 -0.04 1.69 0.99 3h4jA1 LYS 125 HD3 -0.22 -0.02 -0.02 -0.04 1.68 1.38 3h4jA1 LYS 125 HE2 -0.14 0.07 -0.12 -0.04 2.99 2.76 3h4jA1 LYS 125 HE3 -0.22 -0.04 -0.16 -0.04 2.99 2.53 3h4jA1 LYS 126 H -0.06 0.22 -0.38 -0.55 8.42 7.64 3h4jA1 LYS 126 HA -0.03 0.17 0.36 -0.75 4.32 4.06 3h4jA1 LYS 126 HB2 -0.03 -0.02 -0.10 -0.04 1.87 1.67 3h4jA1 LYS 126 HB3 -0.04 0.28 0.19 -0.04 1.79 2.18 3h4jA1 LYS 126 HG2 -0.05 -0.08 0.28 -0.04 1.46 1.57 3h4jA1 LYS 126 HG3 -0.03 0.13 0.19 -0.04 1.46 1.71 3h4jA1 LYS 126 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.65 3h4jA1 LYS 126 HD3 -0.03 0.01 0.03 -0.04 1.68 1.65 3h4jA1 LYS 126 HE2 -0.05 -0.06 0.04 -0.04 2.99 2.89 3h4jA1 LYS 126 HE3 -0.07 0.07 0.08 -0.04 2.99 3.03 3h4jA1 ARG 127 H -0.04 0.03 0.16 -0.55 8.46 8.06 3h4jA1 ARG 127 HA -0.01 0.10 0.36 -0.75 4.34 4.04 3h4jA1 ARG 127 HB2 -0.06 0.11 0.04 -0.04 1.90 1.95 3h4jA1 ARG 127 HB3 -0.10 -0.13 0.14 -0.04 1.80 1.67 3h4jA1 ARG 127 HG2 -0.06 0.06 -0.28 -0.04 1.67 1.35 3h4jA1 ARG 127 HG3 -0.02 0.22 -0.17 -0.04 1.67 1.66 3h4jA1 ARG 127 HD2 -0.31 -0.14 -0.04 -0.04 3.22 2.69 3h4jA1 ARG 127 HD3 -0.53 -0.01 0.03 -0.04 3.22 2.67 3h4jA1 MET 128 H 0.04 0.37 0.22 -0.55 8.47 8.56 3h4jA1 MET 128 HA 0.03 0.16 0.85 -0.75 4.52 4.81 3h4jA1 MET 128 HB2 0.12 -0.24 0.12 -0.04 2.15 2.11 3h4jA1 MET 128 HB3 0.13 0.10 -0.02 -0.04 2.03 2.20 3h4jA1 MET 128 HG2 0.12 0.33 0.12 -0.04 2.63 3.15 3h4jA1 MET 128 HG3 0.13 -0.01 -0.20 -0.04 2.56 2.43 3h4jA1 MET 128 HE3 0.41 0.02 -0.08 -0.04 2.10 2.40 3h4jA1 THR 129 H 0.04 0.06 0.16 -0.55 8.28 7.99 3h4jA1 THR 129 HA 0.03 0.24 0.53 -0.75 4.39 4.44 3h4jA1 THR 129 HB 0.02 -0.05 0.21 -0.04 4.32 4.46 3h4jA1 THR 129 HG23 0.01 0.05 0.09 -0.04 1.22 1.32 3h4jA1 GLU 130 H 0.06 0.19 0.21 -0.55 8.60 8.52 3h4jA1 GLU 130 HA 0.17 0.17 0.46 -0.75 4.29 4.33 3h4jA1 GLU 130 HB2 0.09 0.00 0.11 -0.04 2.09 2.25 3h4jA1 GLU 130 HB3 0.28 0.01 0.14 -0.04 1.99 2.38 3h4jA1 GLU 130 HG2 0.15 0.12 0.08 -0.04 2.34 2.66 3h4jA1 GLU 130 HG3 0.12 0.04 0.15 -0.04 2.34 2.61 3h4jA1 ASP 131 H 0.00 0.00 -0.28 -0.55 8.40 7.58 3h4jA1 ASP 131 HA -0.11 0.23 0.60 -0.75 4.63 4.59 3h4jA1 ASP 131 HB2 -0.04 -0.07 0.11 -0.04 2.71 2.66 3h4jA1 ASP 131 HB3 -0.08 0.10 -0.02 -0.04 2.70 2.66 3h4jA1 GLU 132 H -0.03 0.05 -0.03 -0.55 8.60 8.04 3h4jA1 GLU 132 HA -0.24 0.11 0.43 -0.75 4.29 3.84 3h4jA1 GLU 132 HB2 -0.15 0.08 -0.02 -0.04 2.09 1.97 3h4jA1 GLU 132 HB3 -0.11 0.04 0.10 -0.04 1.99 1.98 3h4jA1 GLU 132 HG2 0.00 -0.21 0.13 -0.04 2.34 2.22 3h4jA1 GLU 132 HG3 0.07 0.17 0.04 -0.04 2.34 2.58 3h4jA1 GLY 133 H 0.06 0.39 -0.29 -0.55 8.43 8.04 3h4jA1 GLY 133 HA2 0.29 0.03 0.27 -0.51 4.01 4.09 3h4jA1 GLY 133 HA3 0.18 0.13 0.15 -0.51 4.01 3.96 3h4jA1 ARG 134 H 0.10 0.32 -0.42 -0.55 8.46 7.91 3h4jA1 ARG 134 HA 0.39 -0.03 0.32 -0.75 4.34 4.26 3h4jA1 ARG 134 HB2 -0.23 0.05 0.05 -0.04 1.90 1.73 3h4jA1 ARG 134 HB3 -0.18 0.09 0.18 -0.04 1.80 1.85 3h4jA1 ARG 134 HG2 -0.15 -0.02 0.30 -0.04 1.67 1.76 3h4jA1 ARG 134 HG3 -0.14 0.04 -0.15 -0.04 1.67 1.38 3h4jA1 ARG 134 HD2 -0.26 -0.07 -0.10 -0.04 3.22 2.76 3h4jA1 ARG 134 HD3 -0.40 0.25 -0.06 -0.04 3.22 2.96 3h4jA1 ARG 135 H -0.07 0.50 -0.25 -0.55 8.46 8.09 3h4jA1 ARG 135 HA -0.07 0.07 0.34 -0.75 4.34 3.93 3h4jA1 ARG 135 HB2 -0.17 0.04 0.14 -0.04 1.90 1.88 3h4jA1 ARG 135 HB3 -0.36 0.03 0.23 -0.04 1.80 1.65 3h4jA1 ARG 135 HG2 -0.12 -0.04 -0.14 -0.04 1.67 1.33 3h4jA1 ARG 135 HG3 -0.08 0.03 0.05 -0.04 1.67 1.62 3h4jA1 ARG 135 HD2 -0.07 -0.01 0.01 -0.04 3.22 3.11 3h4jA1 ARG 135 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.05 3h4jA1 PHE 136 H -0.23 0.60 0.02 -0.55 8.34 8.17 3h4jA1 PHE 136 HA -0.01 -0.05 0.38 -0.75 4.62 4.19 3h4jA1 PHE 136 HB2 0.12 0.15 0.14 -0.04 3.15 3.51 3h4jA1 PHE 136 HB3 0.07 -0.08 -0.02 -0.04 3.06 2.99 3h4jA1 PHE 136 HD2 0.02 -0.05 -0.02 -0.04 7.28 7.19 3h4jA1 PHE 136 HE2 -0.00 0.13 -0.05 -0.04 7.38 7.42 3h4jA1 PHE 136 HZ -0.17 -0.02 -0.04 -0.04 7.32 7.05 3h4jA1 PHE 137 H 0.42 0.67 -0.24 -0.55 8.34 8.63 3h4jA1 PHE 137 HA 0.17 -0.08 0.30 -0.75 4.62 4.26 3h4jA1 PHE 137 HB2 0.23 0.00 0.06 -0.04 3.15 3.40 3h4jA1 PHE 137 HB3 0.28 0.15 0.09 -0.04 3.06 3.54 3h4jA1 PHE 137 HD2 0.33 0.04 -0.07 -0.04 7.28 7.54 3h4jA1 PHE 137 HE2 0.11 0.01 -0.05 -0.04 7.38 7.41 3h4jA1 PHE 137 HZ 0.00 -0.01 -0.08 -0.04 7.32 7.20 3h4jA1 GLN 138 H 0.15 0.72 -0.24 -0.55 8.47 8.56 3h4jA1 GLN 138 HA 0.23 0.03 0.77 -0.75 4.36 4.63 3h4jA1 GLN 138 HB2 -0.03 -0.08 0.05 -0.04 2.15 2.05 3h4jA1 GLN 138 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 3h4jA1 GLN 138 HG2 0.01 0.39 0.35 -0.04 2.40 3.11 3h4jA1 GLN 138 HG3 -0.06 -0.12 0.02 -0.04 2.39 2.19 3h4jA1 GLN 138 HE21 -0.18 0.12 -0.21 -0.04 6.97 6.66 3h4jA1 GLN 138 HE22 -0.11 -0.12 0.00 -0.04 7.69 7.43 3h4jA1 GLN 139 H -0.01 0.53 0.05 -0.55 8.47 8.50 3h4jA1 GLN 139 HA -0.04 0.06 0.52 -0.75 4.36 4.15 3h4jA1 GLN 139 HB2 -0.24 0.06 0.16 -0.04 2.15 2.09 3h4jA1 GLN 139 HB3 -1.13 -0.02 0.07 -0.04 2.02 0.90 3h4jA1 GLN 139 HG2 -0.11 -0.03 0.02 -0.04 2.40 2.24 3h4jA1 GLN 139 HG3 -0.06 0.12 0.05 -0.04 2.39 2.46 3h4jA1 GLN 139 HE21 0.12 -0.08 0.14 -0.04 6.97 7.11 3h4jA1 GLN 139 HE22 -0.29 0.08 0.06 -0.04 7.69 7.49 3h4jA1 ILE 140 H -0.05 0.52 -0.09 -0.55 8.25 8.08 3h4jA1 ILE 140 HA -0.05 0.06 0.43 -0.75 4.18 3.87 3h4jA1 ILE 140 HB -0.05 0.11 0.08 -0.04 1.89 1.99 3h4jA1 ILE 140 HG12 0.01 -0.03 -0.05 -0.04 1.49 1.38 3h4jA1 ILE 140 HG13 -0.00 -0.02 -0.04 -0.04 1.21 1.11 3h4jA1 ILE 140 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3h4jA1 ILE 140 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 3h4jA1 ILE 141 H -0.25 0.44 -0.20 -0.55 8.25 7.69 3h4jA1 ILE 141 HA -0.16 0.02 0.45 -0.75 4.18 3.73 3h4jA1 ILE 141 HB -0.85 0.21 0.18 -0.04 1.89 1.39 3h4jA1 ILE 141 HG12 -0.45 0.01 -0.01 -0.04 1.49 0.99 3h4jA1 ILE 141 HG13 -0.19 -0.11 0.11 -0.04 1.21 0.99 3h4jA1 ILE 141 HG23 -0.07 0.00 -0.01 -0.04 0.93 0.81 3h4jA1 ILE 141 HD13 -0.22 -0.01 0.01 -0.04 0.88 0.61 3h4jA1 CYS 142 H -0.01 0.38 -0.39 -0.55 8.50 7.93 3h4jA1 CYS 142 HA 0.04 0.03 0.55 -0.75 4.58 4.45 3h4jA1 CYS 142 HB2 0.08 0.12 0.18 -0.04 2.97 3.31 3h4jA1 CYS 142 HB3 0.12 -0.04 -0.01 -0.04 2.97 3.01 3h4jA1 ALA 143 H 0.00 0.52 -0.14 -0.55 8.40 8.24 3h4jA1 ALA 143 HA -0.35 -0.01 0.31 -0.75 4.34 3.53 3h4jA1 ALA 143 HB3 -0.12 0.05 0.11 -0.04 1.41 1.41 3h4jA1 ILE 144 H -0.05 0.25 -0.67 -0.55 8.25 7.23 3h4jA1 ILE 144 HA -0.12 0.08 0.52 -0.75 4.18 3.91 3h4jA1 ILE 144 HB 0.01 0.18 0.12 -0.04 1.89 2.16 3h4jA1 ILE 144 HG12 0.33 -0.07 -0.01 -0.04 1.49 1.70 3h4jA1 ILE 144 HG13 0.53 -0.10 0.06 -0.04 1.21 1.65 3h4jA1 ILE 144 HG23 0.12 0.01 -0.05 -0.04 0.93 0.96 3h4jA1 ILE 144 HD13 0.11 0.03 0.03 -0.04 0.88 1.00 3h4jA1 GLU 145 H -0.05 0.47 -0.01 -0.55 8.60 8.47 3h4jA1 GLU 145 HA -0.06 -0.10 0.34 -0.75 4.29 3.71 3h4jA1 GLU 145 HB2 0.01 0.12 0.24 -0.04 2.09 2.42 3h4jA1 GLU 145 HB3 0.05 0.11 0.15 -0.04 1.99 2.26 3h4jA1 GLU 145 HG2 0.04 -0.13 0.03 -0.04 2.34 2.24 3h4jA1 GLU 145 HG3 0.04 0.04 0.01 -0.04 2.34 2.39 3h4jA1 TYR 146 H 0.10 0.74 -0.23 -0.55 8.29 8.35 3h4jA1 TYR 146 HA 0.06 -0.03 0.30 -0.75 4.56 4.13 3h4jA1 TYR 146 HB2 0.09 0.01 0.02 -0.04 3.06 3.14 3h4jA1 TYR 146 HB3 -0.14 0.15 0.00 -0.04 2.98 2.95 3h4jA1 TYR 146 HD2 -0.03 0.04 -0.19 -0.04 7.15 6.93 3h4jA1 TYR 146 HE2 -0.09 -0.01 -0.11 -0.04 6.85 6.60 3h4jA1 CYS 147 H -0.12 0.38 -0.49 -0.55 8.50 7.72 3h4jA1 CYS 147 HA -0.03 0.00 0.48 -0.75 4.58 4.28 3h4jA1 CYS 147 HB2 -0.25 0.19 0.35 -0.04 2.97 3.21 3h4jA1 CYS 147 HB3 -0.01 -0.17 -0.02 -0.04 2.97 2.73 3h4jA1 HIS 148 H -0.87 0.46 0.08 -0.55 8.41 7.54 3h4jA1 HIS 148 HA 0.01 -0.04 0.40 -0.75 4.63 4.25 3h4jA1 HIS 148 HB2 0.01 0.04 -0.01 -0.04 3.26 3.25 3h4jA1 HIS 148 HB3 0.01 -0.05 0.12 -0.04 3.20 3.23 3h4jA1 HIS 148 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.89 3h4jA1 HIS 148 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.56 3h4jA1 ARG 149 H -0.03 0.39 -0.47 -0.55 8.46 7.80 3h4jA1 ARG 149 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 3h4jA1 ARG 149 HB2 0.06 0.20 0.09 -0.04 1.90 2.21 3h4jA1 ARG 149 HB3 -0.46 -0.04 -0.06 -0.04 1.80 1.19 3h4jA1 ARG 149 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 3h4jA1 ARG 149 HG3 0.00 0.18 -0.05 -0.04 1.67 1.76 3h4jA1 ARG 149 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.15 3h4jA1 ARG 149 HD3 -0.10 -0.00 -0.04 -0.04 3.22 3.03 3h4jA1 HIS 150 H 0.23 0.31 -0.09 -0.55 8.41 8.31 3h4jA1 HIS 150 HA 0.00 0.16 0.66 -0.75 4.63 4.70 3h4jA1 HIS 150 HB2 -0.06 0.04 -0.01 -0.04 3.26 3.19 3h4jA1 HIS 150 HB3 0.03 -0.03 0.05 -0.04 3.20 3.21 3h4jA1 HIS 150 HD2 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3h4jA1 HIS 150 HE1 -0.25 0.00 -0.01 -0.04 7.75 7.45 3h4jA1 LYS 151 H 0.08 0.25 -0.32 -0.55 8.42 7.87 3h4jA1 LYS 151 HA 0.06 -0.04 0.28 -0.75 4.32 3.87 3h4jA1 LYS 151 HB2 0.15 0.23 0.23 -0.04 1.87 2.45 3h4jA1 LYS 151 HB3 0.09 -0.07 0.17 -0.04 1.79 1.94 3h4jA1 LYS 151 HG2 0.04 0.08 -0.08 -0.04 1.46 1.46 3h4jA1 LYS 151 HG3 0.05 0.04 -0.30 -0.04 1.46 1.21 3h4jA1 LYS 151 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.66 3h4jA1 LYS 151 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 3h4jA1 LYS 151 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 3h4jA1 LYS 151 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 3h4jA1 ILE 152 H 0.04 0.25 -0.03 -0.55 8.25 7.95 3h4jA1 ILE 152 HA -0.43 0.21 0.61 -0.75 4.18 3.83 3h4jA1 ILE 152 HB -0.08 0.03 -0.02 -0.04 1.89 1.78 3h4jA1 ILE 152 HG12 -0.00 0.18 0.17 -0.04 1.49 1.81 3h4jA1 ILE 152 HG13 0.00 -0.11 -0.16 -0.04 1.21 0.90 3h4jA1 ILE 152 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.83 3h4jA1 ILE 152 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.70 3h4jA1 VAL 153 H -0.00 0.00 -0.16 -0.55 8.24 7.54 3h4jA1 VAL 153 HA 0.02 -0.02 0.20 -0.75 4.13 3.57 3h4jA1 VAL 153 HB -0.11 0.22 -0.20 -0.04 2.12 1.99 3h4jA1 VAL 153 HG13 -0.04 -0.03 0.03 -0.04 0.97 0.88 3h4jA1 VAL 153 HG23 -0.03 0.02 -0.25 -0.04 0.95 0.65 3h4jA1 HIS 154 H 0.11 0.19 -0.25 -0.55 8.41 7.91 3h4jA1 HIS 154 HA -0.06 0.11 0.67 -0.75 4.63 4.59 3h4jA1 HIS 154 HB2 -0.03 -0.03 0.02 -0.04 3.26 3.18 3h4jA1 HIS 154 HB3 -0.04 0.03 0.10 -0.04 3.20 3.25 3h4jA1 HIS 154 HD2 -0.06 0.11 -0.28 -0.04 6.97 6.69 3h4jA1 HIS 154 HE1 -0.03 -0.10 -0.14 -0.04 7.75 7.44 3h4jA1 ARG 155 H -0.11 0.19 -0.41 -0.55 8.46 7.58 3h4jA1 ARG 155 HA 0.01 0.27 1.05 -0.75 4.34 4.92 3h4jA1 ARG 155 HB2 -0.04 -0.01 -0.09 -0.04 1.90 1.72 3h4jA1 ARG 155 HB3 -0.06 -0.02 -0.06 -0.04 1.80 1.63 3h4jA1 ARG 155 HG2 0.04 -0.09 -0.13 -0.04 1.67 1.45 3h4jA1 ARG 155 HG3 0.01 0.11 -0.08 -0.04 1.67 1.67 3h4jA1 ARG 155 HD2 0.01 0.09 -0.12 -0.04 3.22 3.16 3h4jA1 ARG 155 HD3 0.02 -0.03 0.10 -0.04 3.22 3.26 3h4jA1 ASP 156 H -0.23 0.10 -0.02 -0.55 8.40 7.71 3h4jA1 ASP 156 HA -0.11 0.08 0.44 -0.75 4.63 4.29 3h4jA1 ASP 156 HB2 -0.64 -0.00 0.15 -0.04 2.71 2.18 3h4jA1 ASP 156 HB3 -0.27 -0.00 0.11 -0.04 2.70 2.50 3h4jA1 LEU 157 H -0.04 0.63 0.26 -0.55 8.37 8.68 3h4jA1 LEU 157 HA -0.07 0.14 0.55 -0.75 4.35 4.23 3h4jA1 LEU 157 HB2 0.01 -0.02 0.06 -0.04 1.64 1.64 3h4jA1 LEU 157 HB3 -0.00 0.07 -0.09 -0.04 1.64 1.57 3h4jA1 LEU 157 HG 0.05 0.02 0.08 -0.04 1.64 1.75 3h4jA1 LEU 157 HD13 0.04 0.06 0.05 -0.04 0.93 1.03 3h4jA1 LEU 157 HD23 0.05 -0.01 0.04 -0.04 0.89 0.92 3h4jA1 LYS 158 H -0.06 0.24 -0.43 -0.55 8.42 7.62 3h4jA1 LYS 158 HA -0.01 0.15 0.47 -0.75 4.32 4.18 3h4jA1 LYS 158 HB2 -0.02 0.01 0.03 -0.04 1.87 1.85 3h4jA1 LYS 158 HB3 -0.00 0.01 -0.02 -0.04 1.79 1.74 3h4jA1 LYS 158 HG2 0.00 -0.04 -0.13 -0.04 1.46 1.26 3h4jA1 LYS 158 HG3 0.04 0.01 -0.10 -0.04 1.46 1.36 3h4jA1 LYS 158 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 3h4jA1 LYS 158 HD3 -0.07 -0.12 -0.31 -0.04 1.68 1.14 3h4jA1 LYS 158 HE2 -0.17 -0.10 0.01 -0.04 2.99 2.70 3h4jA1 LYS 158 HE3 -0.16 0.28 0.03 -0.04 2.99 3.09 3h4jA1 PRO 159 HA -0.57 0.08 0.36 -0.51 4.44 3.81 3h4jA1 PRO 159 HB2 -0.24 -0.14 0.15 -0.04 2.28 2.01 3h4jA1 PRO 159 HB3 -0.81 0.03 0.07 -0.04 2.02 1.27 3h4jA1 PRO 159 HG2 -0.09 0.07 0.07 -0.04 2.03 2.03 3h4jA1 PRO 159 HG3 -0.26 0.08 0.09 -0.04 2.03 1.89 3h4jA1 PRO 159 HD2 -0.05 0.11 0.14 -0.04 3.68 3.84 3h4jA1 PRO 159 HD3 -0.03 0.18 0.19 -0.04 3.65 3.94 3h4jA1 GLU 160 H -0.14 0.14 -0.04 -0.55 8.60 8.01 3h4jA1 GLU 160 HA -0.09 -0.03 0.24 -0.75 4.29 3.66 3h4jA1 GLU 160 HB2 -0.01 0.06 -0.08 -0.04 2.09 2.02 3h4jA1 GLU 160 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 3h4jA1 GLU 160 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 3h4jA1 GLU 160 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 3h4jA1 ASN 161 H -0.08 0.55 -0.98 -0.55 8.53 7.47 3h4jA1 ASN 161 HA 0.01 0.07 0.70 -0.75 4.76 4.78 3h4jA1 ASN 161 HB2 -0.01 -0.03 -0.04 -0.04 2.88 2.76 3h4jA1 ASN 161 HB3 -0.03 0.01 -0.06 -0.04 2.79 2.68 3h4jA1 ASN 161 HD21 -0.13 -0.01 -0.15 -0.04 7.03 6.69 3h4jA1 ASN 161 HD22 -0.10 -0.01 -0.01 -0.04 7.74 7.58 3h4jA1 LEU 162 H -0.07 0.51 0.05 -0.55 8.37 8.31 3h4jA1 LEU 162 HA -0.01 0.19 0.90 -0.75 4.35 4.67 3h4jA1 LEU 162 HB2 -0.03 -0.11 0.22 -0.04 1.64 1.67 3h4jA1 LEU 162 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 3h4jA1 LEU 162 HG -0.04 0.09 -0.17 -0.04 1.64 1.49 3h4jA1 LEU 162 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 3h4jA1 LEU 162 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 3h4jA1 LEU 163 H -0.01 0.68 0.21 -0.55 8.37 8.70 3h4jA1 LEU 163 HA -0.03 0.06 0.83 -0.75 4.35 4.45 3h4jA1 LEU 163 HB2 -0.03 -0.08 0.07 -0.04 1.64 1.56 3h4jA1 LEU 163 HB3 -0.07 0.23 0.26 -0.04 1.64 2.01 3h4jA1 LEU 163 HG -0.01 0.12 -0.05 -0.04 1.64 1.65 3h4jA1 LEU 163 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.81 3h4jA1 LEU 163 HD23 -0.02 -0.03 -0.31 -0.04 0.89 0.49 3h4jA1 LEU 164 H -0.06 0.37 -0.05 -0.55 8.37 8.08 3h4jA1 LEU 164 HA -0.05 0.43 0.68 -0.75 4.35 4.66 3h4jA1 LEU 164 HB2 -0.08 -0.17 -0.32 -0.04 1.64 1.03 3h4jA1 LEU 164 HB3 -0.11 0.06 -0.19 -0.04 1.64 1.36 3h4jA1 LEU 164 HG -0.26 -0.03 -0.39 -0.04 1.64 0.92 3h4jA1 LEU 164 HD13 -0.62 -0.00 -0.17 -0.04 0.93 0.10 3h4jA1 LEU 164 HD23 -0.24 0.03 -0.39 -0.04 0.89 0.25 3h4jA1 ASP 165 H 0.02 0.50 0.18 -0.55 8.40 8.56 3h4jA1 ASP 165 HA 0.03 0.03 0.70 -0.75 4.63 4.64 3h4jA1 ASP 165 HB2 0.09 -0.01 0.24 -0.04 2.71 2.99 3h4jA1 ASP 165 HB3 0.06 0.09 0.10 -0.04 2.70 2.91 3h4jA1 ASP 166 H 0.10 0.20 0.20 -0.55 8.40 8.35 3h4jA1 ASP 166 HA 0.07 0.17 0.47 -0.75 4.63 4.58 3h4jA1 ASP 166 HB2 0.07 0.06 0.12 -0.04 2.71 2.92 3h4jA1 ASP 166 HB3 0.09 0.04 0.13 -0.04 2.70 2.92 3h4jA1 ASN 167 H 0.06 -0.02 -0.61 -0.55 8.53 7.42 3h4jA1 ASN 167 HA 0.05 0.18 0.59 -0.75 4.76 4.83 3h4jA1 ASN 167 HB2 0.06 -0.08 -0.01 -0.04 2.88 2.81 3h4jA1 ASN 167 HB3 0.04 0.07 0.09 -0.04 2.79 2.96 3h4jA1 ASN 167 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 3h4jA1 ASN 167 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 3h4jA1 LEU 168 H 0.05 0.27 -0.49 -0.55 8.37 7.64 3h4jA1 LEU 168 HA -0.01 0.08 0.20 -0.75 4.35 3.87 3h4jA1 LEU 168 HB2 0.06 0.05 -0.38 -0.04 1.64 1.32 3h4jA1 LEU 168 HB3 0.09 -0.01 0.20 -0.04 1.64 1.88 3h4jA1 LEU 168 HG -0.14 -0.02 -0.02 -0.04 1.64 1.42 3h4jA1 LEU 168 HD13 0.09 0.02 -0.09 -0.04 0.93 0.91 3h4jA1 LEU 168 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 3h4jA1 ASN 169 H 0.07 -0.07 -0.22 -0.55 8.53 7.76 3h4jA1 ASN 169 HA 0.19 0.21 0.83 -0.75 4.76 5.24 3h4jA1 ASN 169 HB2 0.11 -0.15 -0.06 -0.04 2.88 2.74 3h4jA1 ASN 169 HB3 0.21 0.12 -0.14 -0.04 2.79 2.93 3h4jA1 ASN 169 HD21 0.11 0.01 -0.02 -0.04 7.03 7.09 3h4jA1 ASN 169 HD22 0.08 -0.05 -0.03 -0.04 7.74 7.70 3h4jA1 VAL 170 H 0.11 0.16 0.13 -0.55 8.24 8.08 3h4jA1 VAL 170 HA -0.02 0.31 0.64 -0.75 4.13 4.31 3h4jA1 VAL 170 HB -0.05 -0.02 0.12 -0.04 2.12 2.13 3h4jA1 VAL 170 HG13 -0.02 -0.00 -0.29 -0.04 0.97 0.61 3h4jA1 VAL 170 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.79 3h4jA1 LYS 171 H 0.01 0.36 0.01 -0.55 8.42 8.25 3h4jA1 LYS 171 HA 0.10 0.19 0.66 -0.75 4.32 4.52 3h4jA1 LYS 171 HB2 0.01 -0.12 -0.08 -0.04 1.87 1.64 3h4jA1 LYS 171 HB3 0.03 0.03 -0.27 -0.04 1.79 1.53 3h4jA1 LYS 171 HG2 0.08 0.01 -0.63 -0.04 1.46 0.88 3h4jA1 LYS 171 HG3 0.03 -0.13 -0.25 -0.04 1.46 1.07 3h4jA1 LYS 171 HD2 0.03 -0.06 -0.26 -0.04 1.69 1.36 3h4jA1 LYS 171 HD3 0.10 0.11 -0.18 -0.04 1.68 1.68 3h4jA1 LYS 171 HE2 0.12 0.00 -0.17 -0.04 2.99 2.89 3h4jA1 LYS 171 HE3 0.07 -0.17 -0.12 -0.04 2.99 2.72 3h4jA1 ILE 172 H 0.03 0.47 0.00 -0.55 8.25 8.21 3h4jA1 ILE 172 HA 0.03 0.17 0.74 -0.75 4.18 4.37 3h4jA1 ILE 172 HB 0.03 0.02 0.20 -0.04 1.89 2.10 3h4jA1 ILE 172 HG12 0.02 -0.02 -0.00 -0.04 1.49 1.44 3h4jA1 ILE 172 HG13 0.01 -0.00 0.02 -0.04 1.21 1.19 3h4jA1 ILE 172 HG23 0.13 0.04 -0.04 -0.04 0.93 1.02 3h4jA1 ILE 172 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3h4jA1 ALA 173 H 0.04 0.52 0.33 -0.55 8.40 8.75 3h4jA1 ALA 173 HA 0.14 0.12 0.95 -0.75 4.34 4.79 3h4jA1 ALA 173 HB3 0.04 -0.02 0.04 -0.04 1.41 1.43 3h4jA1 ASP 174 H 0.02 0.06 -0.13 -0.55 8.40 7.80 3h4jA1 ASP 174 HA -0.25 0.37 1.10 -0.75 4.63 5.09 3h4jA1 ASP 174 HB2 -0.41 0.09 -0.02 -0.04 2.71 2.33 3h4jA1 ASP 174 HB3 -0.07 -0.48 0.26 -0.04 2.70 2.37 3h4jA1 PHE 175 H 0.13 0.04 0.11 -0.55 8.34 8.07 3h4jA1 PHE 175 HA 0.06 0.23 1.00 -0.75 4.62 5.16 3h4jA1 PHE 175 HB2 -0.03 -0.02 -0.12 -0.04 3.15 2.95 3h4jA1 PHE 175 HB3 0.06 0.03 -0.14 -0.04 3.06 2.97 3h4jA1 PHE 175 HD2 0.01 0.22 -0.03 -0.04 7.28 7.44 3h4jA1 PHE 175 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 3h4jA1 PHE 175 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 3h4jA1 GLY 176 H 0.20 0.10 0.21 -0.55 8.43 8.38 3h4jA1 GLY 176 HA2 0.37 0.20 0.88 -0.51 4.01 4.95 3h4jA1 GLY 176 HA3 0.33 0.08 0.31 -0.51 4.01 4.23 3h4jA1 LEU 177 H 0.04 0.20 0.16 -0.55 8.37 8.23 3h4jA1 LEU 177 HA -0.09 0.11 0.46 -0.75 4.35 4.08 3h4jA1 LEU 177 HB2 -0.12 0.07 -0.14 -0.04 1.64 1.41 3h4jA1 LEU 177 HB3 -0.28 0.08 0.08 -0.04 1.64 1.48 3h4jA1 LEU 177 HG -0.12 0.12 -0.14 -0.04 1.64 1.45 3h4jA1 LEU 177 HD13 -0.58 0.03 -0.12 -0.04 0.93 0.23 3h4jA1 LEU 177 HD23 -0.09 -0.05 -0.26 -0.04 0.89 0.45 3h4jA1 SER 178 H -0.03 0.25 -0.03 -0.55 8.46 8.10 3h4jA1 SER 178 HA -0.00 0.11 0.25 -0.75 4.49 4.09 3h4jA1 SER 178 HB2 0.03 -0.06 -0.07 -0.04 3.95 3.81 3h4jA1 SER 178 HB3 0.07 -0.06 0.09 -0.04 3.93 3.98 3h4jA1 ASN 179 H 0.04 -0.03 -0.43 -0.55 8.53 7.57 3h4jA1 ASN 179 HA 0.08 0.18 0.57 -0.75 4.76 4.84 3h4jA1 ASN 179 HB2 0.14 -0.20 -0.46 -0.04 2.88 2.31 3h4jA1 ASN 179 HB3 0.11 -0.01 -0.12 -0.04 2.79 2.73 3h4jA1 ASN 179 HD21 0.18 -0.03 0.02 -0.04 7.03 7.16 3h4jA1 ASN 179 HD22 0.17 0.64 0.19 -0.04 7.74 8.70 3h4jA1 ILE 180 H 0.05 0.29 0.03 -0.55 8.25 8.07 3h4jA1 ILE 180 HA 0.04 0.15 0.56 -0.75 4.18 4.18 3h4jA1 ILE 180 HB 0.09 -0.02 -0.02 -0.04 1.89 1.90 3h4jA1 ILE 180 HG12 0.01 0.06 -0.05 -0.04 1.49 1.48 3h4jA1 ILE 180 HG13 0.03 0.00 -0.31 -0.04 1.21 0.89 3h4jA1 ILE 180 HG23 0.06 0.03 -0.25 -0.04 0.93 0.73 3h4jA1 ILE 180 HD13 -0.02 0.02 -0.13 -0.04 0.88 0.71 3h4jA1 MET 181 H 0.08 -0.00 -0.28 -0.55 8.47 7.73 3h4jA1 MET 181 HA 0.08 0.07 0.36 -0.75 4.52 4.27 3h4jA1 MET 181 HB2 0.10 0.06 0.00 -0.04 2.15 2.28 3h4jA1 MET 181 HB3 0.24 -0.00 -0.03 -0.04 2.03 2.20 3h4jA1 MET 181 HG2 0.22 -0.09 -0.38 -0.04 2.63 2.34 3h4jA1 MET 181 HG3 0.10 -0.03 -0.11 -0.04 2.56 2.48 3h4jA1 MET 181 HE3 0.04 0.02 -0.06 -0.04 2.10 2.06 3h4jA1 THR 182 H 0.08 0.17 0.12 -0.55 8.28 8.11 3h4jA1 THR 182 HA -0.03 0.29 1.11 -0.75 4.39 5.01 3h4jA1 THR 182 HB -0.02 -0.11 -0.24 -0.04 4.32 3.91 3h4jA1 THR 182 HG23 -0.01 0.07 -0.72 -0.04 1.22 0.52 3h4jA1 ASP 183 H -0.03 0.92 0.34 -0.55 8.40 9.09 3h4jA1 ASP 183 HA 0.02 0.10 0.45 -0.75 4.63 4.45 3h4jA1 ASP 183 HB2 0.03 0.15 -0.39 -0.04 2.71 2.46 3h4jA1 ASP 183 HB3 0.03 -0.27 0.36 -0.04 2.70 2.78 3h4jA1 GLY 184 H 0.04 0.21 0.29 -0.55 8.43 8.41 3h4jA1 GLY 184 HA2 0.03 0.09 0.46 -0.51 4.01 4.08 3h4jA1 GLY 184 HA3 0.02 0.10 0.38 -0.51 4.01 4.01 3h4jA1 ASN 185 H 0.06 0.38 -0.04 -0.55 8.53 8.38 3h4jA1 ASN 185 HA 0.01 0.12 0.57 -0.75 4.76 4.71 3h4jA1 ASN 185 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 3h4jA1 ASN 185 HB3 0.06 0.03 0.06 -0.04 2.79 2.90 3h4jA1 ASN 185 HD21 0.01 0.02 -0.02 -0.04 7.03 7.01 3h4jA1 ASN 185 HD22 0.01 0.00 0.04 -0.04 7.74 7.76 3h4jA1 PHE 186 H 0.17 0.17 -0.62 -0.55 8.34 7.51 3h4jA1 PHE 186 HA -0.04 0.08 0.21 -0.75 4.62 4.11 3h4jA1 PHE 186 HB2 -0.02 -0.06 -0.38 -0.04 3.15 2.64 3h4jA1 PHE 186 HB3 -0.03 0.19 -0.13 -0.04 3.06 3.05 3h4jA1 PHE 186 HD2 -0.05 0.00 -0.18 -0.04 7.28 7.02 3h4jA1 PHE 186 HE2 -0.09 0.06 -0.03 -0.04 7.38 7.28 3h4jA1 PHE 186 HZ -0.08 0.05 -0.01 -0.04 7.32 7.24 3h4jA1 LEU 187 H 0.08 0.30 -0.34 -0.55 8.37 7.87 3h4jA1 LEU 187 HA -0.17 0.07 0.36 -0.75 4.35 3.86 3h4jA1 LEU 187 HB2 0.03 0.05 0.07 -0.04 1.64 1.75 3h4jA1 LEU 187 HB3 -0.02 0.03 0.14 -0.04 1.64 1.76 3h4jA1 LEU 187 HG -0.09 0.02 -0.27 -0.04 1.64 1.26 3h4jA1 LEU 187 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 3h4jA1 LEU 187 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 3h4jA1 LYS 188 H -0.05 0.44 -0.07 -0.55 8.42 8.19 3h4jA1 LYS 188 HA -0.08 0.04 0.31 -0.75 4.32 3.84 3h4jA1 LYS 188 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 3h4jA1 LYS 188 HB3 -0.03 -0.00 -0.00 -0.04 1.79 1.71 3h4jA1 LYS 188 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 3h4jA1 LYS 188 HG3 -0.02 0.36 0.19 -0.04 1.46 1.94 3h4jA1 LYS 188 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.63 3h4jA1 LYS 188 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 3h4jA1 LYS 188 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.87 3h4jA1 LYS 188 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3h4jA1 THR 189 H -0.10 0.49 -0.40 -0.55 8.28 7.71 3h4jA1 THR 189 HA -0.06 0.03 0.38 -0.75 4.39 3.98 3h4jA1 THR 189 HB -0.16 0.08 0.01 -0.04 4.32 4.21 3h4jA1 THR 189 HG23 -0.04 -0.03 -0.10 -0.04 1.22 1.02 3h4jA1 SER 190 H -0.34 0.45 -0.28 -0.55 8.46 7.75 3h4jA1 SER 190 HA -0.21 -0.01 0.51 -0.75 4.49 4.03 3h4jA1 SER 190 HB2 -0.48 0.10 0.19 -0.04 3.95 3.72 3h4jA1 SER 190 HB3 -0.38 -0.08 0.02 -0.04 3.93 3.45 3h4jA1 CYS 191 H -0.21 0.50 -0.11 -0.55 8.50 8.13 3h4jA1 CYS 191 HA -0.10 0.18 0.82 -0.75 4.58 4.72 3h4jA1 CYS 191 HB2 -0.09 0.00 0.21 -0.04 2.97 3.05 3h4jA1 CYS 191 HB3 -0.22 -0.01 0.07 -0.04 2.97 2.76 3h4jA1 GLY 192 H -0.04 0.13 -0.93 -0.55 8.43 7.03 3h4jA1 GLY 192 HA2 -0.01 0.11 0.72 -0.51 4.01 4.31 3h4jA1 GLY 192 HA3 -0.02 -0.00 0.24 -0.51 4.01 3.72 3h4jA1 SER 193 H 0.03 0.06 -0.13 -0.55 8.46 7.87 3h4jA1 SER 193 HA 0.06 0.10 0.53 -0.75 4.49 4.43 3h4jA1 SER 193 HB2 0.09 0.02 0.17 -0.04 3.95 4.19 3h4jA1 SER 193 HB3 0.14 0.54 0.36 -0.04 3.93 4.92 3h4jA1 PRO 194 HA -0.01 0.11 0.45 -0.51 4.44 4.48 3h4jA1 PRO 194 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 3h4jA1 PRO 194 HB3 -0.04 0.05 0.06 -0.04 2.02 2.05 3h4jA1 PRO 194 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 3h4jA1 PRO 194 HG3 -0.01 0.09 0.03 -0.04 2.03 2.10 3h4jA1 PRO 194 HD2 0.07 0.06 0.22 -0.04 3.68 3.99 3h4jA1 PRO 194 HD3 0.04 0.24 0.20 -0.04 3.65 4.08 3h4jA1 ASN 195 H 0.01 0.09 -0.22 -0.55 8.53 7.86 3h4jA1 ASN 195 HA -0.14 0.07 0.34 -0.75 4.76 4.27 3h4jA1 ASN 195 HB2 -0.21 0.01 0.02 -0.04 2.88 2.65 3h4jA1 ASN 195 HB3 -0.56 0.03 -0.02 -0.04 2.79 2.19 3h4jA1 ASN 195 HD21 0.14 -0.01 -0.00 -0.04 7.03 7.11 3h4jA1 ASN 195 HD22 0.03 0.03 0.00 -0.04 7.74 7.76 3h4jA1 TYR 196 H 0.07 0.27 -0.54 -0.55 8.29 7.54 3h4jA1 TYR 196 HA -0.03 0.20 0.90 -0.75 4.56 4.88 3h4jA1 TYR 196 HB2 -0.04 0.09 0.00 -0.04 3.06 3.07 3h4jA1 TYR 196 HB3 -0.04 -0.05 0.11 -0.04 2.98 2.96 3h4jA1 TYR 196 HD2 -0.05 0.11 -0.03 -0.04 7.15 7.14 3h4jA1 TYR 196 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 3h4jA1 ALA 197 H 0.00 0.33 -0.29 -0.55 8.40 7.89 3h4jA1 ALA 197 HA 0.02 0.08 0.56 -0.75 4.34 4.24 3h4jA1 ALA 197 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3h4jA1 ALA 198 H -0.01 0.09 0.10 -0.55 8.40 8.03 3h4jA1 ALA 198 HA -0.01 0.12 0.42 -0.75 4.34 4.12 3h4jA1 ALA 198 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.47 3h4jA1 PRO 199 HA -0.04 0.14 0.31 -0.51 4.44 4.33 3h4jA1 PRO 199 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 3h4jA1 PRO 199 HB3 -0.04 0.09 0.11 -0.04 2.02 2.14 3h4jA1 PRO 199 HG2 -0.02 -0.06 0.06 -0.04 2.03 1.97 3h4jA1 PRO 199 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3h4jA1 PRO 199 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 3h4jA1 PRO 199 HD3 -0.02 0.28 0.20 -0.04 3.65 4.07 3h4jA1 GLU 200 H -0.03 0.00 -0.36 -0.55 8.60 7.67 3h4jA1 GLU 200 HA -0.04 0.08 0.41 -0.75 4.29 3.99 3h4jA1 GLU 200 HB2 -0.03 0.05 -0.13 -0.04 2.09 1.94 3h4jA1 GLU 200 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 3h4jA1 GLU 200 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.31 3h4jA1 GLU 200 HG3 -0.03 0.00 -0.10 -0.04 2.34 2.17 3h4jA1 VAL 201 H -0.04 0.30 -0.17 -0.55 8.24 7.78 3h4jA1 VAL 201 HA -0.05 0.07 0.48 -0.75 4.13 3.88 3h4jA1 VAL 201 HB -0.03 -0.06 0.11 -0.04 2.12 2.09 3h4jA1 VAL 201 HG13 -0.04 0.03 -0.20 -0.04 0.97 0.72 3h4jA1 VAL 201 HG23 -0.04 -0.01 0.05 -0.04 0.95 0.91 3h4jA1 ILE 202 H -0.06 0.25 -0.54 -0.55 8.25 7.35 3h4jA1 ILE 202 HA -0.08 0.26 1.03 -0.75 4.18 4.64 3h4jA1 ILE 202 HB -0.08 -0.09 0.08 -0.04 1.89 1.76 3h4jA1 ILE 202 HG12 -0.05 0.07 -0.19 -0.04 1.49 1.27 3h4jA1 ILE 202 HG13 -0.07 0.06 -0.07 -0.04 1.21 1.09 3h4jA1 ILE 202 HG23 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3h4jA1 ILE 202 HD13 -0.06 0.05 -0.03 -0.04 0.88 0.80 3h4jA1 ASN 203 H -0.09 0.21 -0.19 -0.55 8.53 7.92 3h4jA1 ASN 203 HA -0.12 0.03 0.35 -0.75 4.76 4.27 3h4jA1 ASN 203 HB2 -0.08 0.06 0.08 -0.04 2.88 2.91 3h4jA1 ASN 203 HB3 -0.10 -0.02 0.10 -0.04 2.79 2.72 3h4jA1 ASN 203 HD21 -0.06 -0.00 -0.09 -0.04 7.03 6.84 3h4jA1 ASN 203 HD22 -0.08 -0.03 -0.07 -0.04 7.74 7.52 3h4jA1 GLY 204 H -0.21 0.15 0.25 -0.55 8.43 8.07 3h4jA1 GLY 204 HA2 -0.35 -0.07 0.38 -0.51 4.01 3.46 3h4jA1 GLY 204 HA3 -0.54 0.03 0.40 -0.51 4.01 3.39 3h4jA1 LYS 205 H -0.31 -0.04 0.35 -0.55 8.42 7.87 3h4jA1 LYS 205 HA -0.18 0.18 0.77 -0.75 4.32 4.34 3h4jA1 LYS 205 HB2 -0.15 0.22 0.02 -0.04 1.87 1.91 3h4jA1 LYS 205 HB3 -0.09 -0.01 -0.00 -0.04 1.79 1.65 3h4jA1 LYS 205 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 3h4jA1 LYS 205 HG3 0.04 0.02 0.12 -0.04 1.46 1.60 3h4jA1 LYS 205 HD2 -0.08 0.08 -0.05 -0.04 1.69 1.60 3h4jA1 LYS 205 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.58 3h4jA1 LYS 205 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3h4jA1 LYS 205 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3h4jA1 LEU 206 H -0.18 -0.05 0.21 -0.55 8.37 7.80 3h4jA1 LEU 206 HA -0.00 0.15 0.58 -0.75 4.35 4.32 3h4jA1 LEU 206 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 3h4jA1 LEU 206 HB3 -0.08 0.04 0.08 -0.04 1.64 1.63 3h4jA1 LEU 206 HG -0.07 0.06 -0.03 -0.04 1.64 1.56 3h4jA1 LEU 206 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 3h4jA1 LEU 206 HD23 -0.03 0.02 -0.24 -0.04 0.89 0.60 3h4jA1 TYR 207 H 0.08 0.01 -0.44 -0.55 8.29 7.39 3h4jA1 TYR 207 HA -0.04 0.11 0.43 -0.75 4.56 4.31 3h4jA1 TYR 207 HB2 -0.02 0.04 0.08 -0.04 3.06 3.12 3h4jA1 TYR 207 HB3 -0.03 -0.05 -0.00 -0.04 2.98 2.86 3h4jA1 TYR 207 HD2 -0.02 -0.06 -0.26 -0.04 7.15 6.77 3h4jA1 TYR 207 HE2 -0.02 -0.05 0.01 -0.04 6.85 6.74 3h4jA1 ALA 208 H 0.25 0.03 -0.91 -0.55 8.40 7.22 3h4jA1 ALA 208 HA -0.08 0.18 0.62 -0.75 4.34 4.32 3h4jA1 ALA 208 HB3 0.06 -0.03 0.11 -0.04 1.41 1.51 3h4jA1 GLY 209 H -0.03 0.05 0.09 -0.55 8.43 8.00 3h4jA1 GLY 209 HA2 -0.12 0.23 0.55 -0.51 4.01 4.16 3h4jA1 GLY 209 HA3 -0.09 0.03 0.41 -0.51 4.01 3.86 3h4jA1 PRO 210 HA -0.31 0.06 0.41 -0.51 4.44 4.09 3h4jA1 PRO 210 HB2 -0.05 0.05 0.12 -0.04 2.28 2.35 3h4jA1 PRO 210 HB3 -0.05 -0.05 0.15 -0.04 2.02 2.02 3h4jA1 PRO 210 HG2 -0.05 0.05 0.13 -0.04 2.03 2.13 3h4jA1 PRO 210 HG3 -0.18 0.08 0.15 -0.04 2.03 2.04 3h4jA1 PRO 210 HD2 -0.09 0.10 0.21 -0.04 3.68 3.86 3h4jA1 PRO 210 HD3 -0.21 0.20 0.24 -0.04 3.65 3.84 3h4jA1 GLU 211 H -0.04 0.04 -0.35 -0.55 8.60 7.70 3h4jA1 GLU 211 HA 0.02 0.13 0.36 -0.75 4.29 4.05 3h4jA1 GLU 211 HB2 0.00 0.06 -0.04 -0.04 2.09 2.07 3h4jA1 GLU 211 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3h4jA1 GLU 211 HG2 -0.03 -0.15 -0.14 -0.04 2.34 1.98 3h4jA1 GLU 211 HG3 -0.01 0.13 -0.06 -0.04 2.34 2.35 3h4jA1 VAL 212 H 0.00 0.30 -0.07 -0.55 8.24 7.92 3h4jA1 VAL 212 HA 0.08 0.16 0.81 -0.75 4.13 4.43 3h4jA1 VAL 212 HB 0.00 -0.02 0.07 -0.04 2.12 2.13 3h4jA1 VAL 212 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 3h4jA1 VAL 212 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 3h4jA1 ASP 213 H 0.02 0.28 -0.03 -0.55 8.40 8.12 3h4jA1 ASP 213 HA 0.09 0.07 0.47 -0.75 4.63 4.50 3h4jA1 ASP 213 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 3h4jA1 ASP 213 HB3 0.11 -0.01 0.00 -0.04 2.70 2.76 3h4jA1 VAL 214 H 0.07 0.61 -0.15 -0.55 8.24 8.23 3h4jA1 VAL 214 HA 0.09 -0.00 0.35 -0.75 4.13 3.82 3h4jA1 VAL 214 HB 0.11 0.18 0.10 -0.04 2.12 2.47 3h4jA1 VAL 214 HG13 0.08 0.06 -0.12 -0.04 0.97 0.95 3h4jA1 VAL 214 HG23 0.05 0.05 -0.06 -0.04 0.95 0.95 3h4jA1 TRP 215 H 0.29 0.30 -0.15 -0.55 7.97 7.86 3h4jA1 TRP 215 HA 0.03 0.09 0.28 -0.75 4.62 4.27 3h4jA1 TRP 215 HB2 0.01 0.12 0.15 -0.04 3.23 3.47 3h4jA1 TRP 215 HB3 0.01 0.14 0.15 -0.04 3.23 3.49 3h4jA1 TRP 215 HD1 0.02 0.02 -0.31 -0.04 7.22 6.91 3h4jA1 TRP 215 HE1 0.02 -0.03 -0.07 -0.04 10.20 10.07 3h4jA1 TRP 215 HE3 0.02 0.16 -0.01 -0.04 7.59 7.72 3h4jA1 TRP 215 HZ2 -0.12 -0.02 -0.07 -0.04 7.44 7.19 3h4jA1 TRP 215 HZ3 0.06 -0.05 -0.51 -0.04 7.13 6.59 3h4jA1 TRP 215 HH2 0.02 0.01 -0.14 -0.04 7.19 7.04 3h4jA1 SER 216 H 0.25 0.40 -0.41 -0.55 8.46 8.15 3h4jA1 SER 216 HA 0.13 -0.02 0.54 -0.75 4.49 4.39 3h4jA1 SER 216 HB2 0.15 0.11 0.17 -0.04 3.95 4.34 3h4jA1 SER 216 HB3 0.11 0.05 0.02 -0.04 3.93 4.07 3h4jA1 CYS 217 H 0.11 0.59 -0.07 -0.55 8.50 8.59 3h4jA1 CYS 217 HA 0.20 -0.01 0.48 -0.75 4.58 4.50 3h4jA1 CYS 217 HB2 0.16 0.16 0.19 -0.04 2.97 3.44 3h4jA1 CYS 217 HB3 0.39 -0.07 0.04 -0.04 2.97 3.28 3h4jA1 GLY 218 H -0.02 0.54 -0.24 -0.55 8.43 8.16 3h4jA1 GLY 218 HA2 -0.11 -0.00 0.34 -0.51 4.01 3.73 3h4jA1 GLY 218 HA3 -0.26 0.05 0.23 -0.51 4.01 3.52 3h4jA1 ILE 219 H -0.30 0.61 -0.05 -0.55 8.25 7.96 3h4jA1 ILE 219 HA -0.25 -0.01 0.37 -0.75 4.18 3.53 3h4jA1 ILE 219 HB 0.01 0.11 0.17 -0.04 1.89 2.14 3h4jA1 ILE 219 HG12 -0.72 0.39 0.14 -0.04 1.49 1.25 3h4jA1 ILE 219 HG13 0.06 -0.06 0.01 -0.04 1.21 1.18 3h4jA1 ILE 219 HG23 0.10 -0.03 -0.07 -0.04 0.93 0.89 3h4jA1 ILE 219 HD13 -0.29 -0.03 0.01 -0.04 0.88 0.53 3h4jA1 VAL 220 H 0.09 0.62 -0.21 -0.55 8.24 8.20 3h4jA1 VAL 220 HA 0.24 -0.04 0.37 -0.75 4.13 3.94 3h4jA1 VAL 220 HB 0.22 0.10 0.14 -0.04 2.12 2.55 3h4jA1 VAL 220 HG13 0.25 -0.03 -0.17 -0.04 0.97 0.98 3h4jA1 VAL 220 HG23 0.25 0.06 0.05 -0.04 0.95 1.26 3h4jA1 LEU 221 H 0.05 0.61 -0.19 -0.55 8.37 8.30 3h4jA1 LEU 221 HA 0.00 -0.01 0.41 -0.75 4.35 4.00 3h4jA1 LEU 221 HB2 -0.33 0.17 0.13 -0.04 1.64 1.57 3h4jA1 LEU 221 HB3 -0.23 0.09 0.13 -0.04 1.64 1.60 3h4jA1 LEU 221 HG -0.35 -0.08 -0.12 -0.04 1.64 1.05 3h4jA1 LEU 221 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 3h4jA1 LEU 221 HD23 -0.85 -0.01 -0.10 -0.04 0.89 -0.11 3h4jA1 TYR 222 H -0.01 0.54 -0.06 -0.55 8.29 8.21 3h4jA1 TYR 222 HA -0.14 -0.04 0.34 -0.75 4.56 3.97 3h4jA1 TYR 222 HB2 -0.24 -0.01 0.10 -0.04 3.06 2.87 3h4jA1 TYR 222 HB3 -0.21 0.14 0.17 -0.04 2.98 3.03 3h4jA1 TYR 222 HD2 -0.14 0.05 -0.49 -0.04 7.15 6.52 3h4jA1 TYR 222 HE2 -0.01 0.14 -0.12 -0.04 6.85 6.82 3h4jA1 VAL 223 H 0.08 0.52 -0.20 -0.55 8.24 8.08 3h4jA1 VAL 223 HA 0.12 0.10 0.46 -0.75 4.13 4.07 3h4jA1 VAL 223 HB -0.31 0.05 0.08 -0.04 2.12 1.90 3h4jA1 VAL 223 HG13 -0.53 -0.03 -0.21 -0.04 0.97 0.17 3h4jA1 VAL 223 HG23 -0.05 0.09 0.02 -0.04 0.95 0.97 3h4jA1 MET 224 H -0.01 0.58 -0.13 -0.55 8.47 8.36 3h4jA1 MET 224 HA 0.01 -0.00 0.37 -0.75 4.52 4.14 3h4jA1 MET 224 HB2 0.08 0.12 0.24 -0.04 2.15 2.55 3h4jA1 MET 224 HB3 0.15 -0.10 -0.03 -0.04 2.03 2.01 3h4jA1 MET 224 HG2 0.12 -0.06 -0.02 -0.04 2.63 2.63 3h4jA1 MET 224 HG3 0.06 0.05 0.00 -0.04 2.56 2.63 3h4jA1 MET 224 HE3 0.28 0.03 -0.17 -0.04 2.10 2.20 3h4jA1 LEU 225 H -0.02 0.65 -0.02 -0.55 8.37 8.44 3h4jA1 LEU 225 HA 0.06 0.11 0.48 -0.75 4.35 4.24 3h4jA1 LEU 225 HB2 -0.10 0.12 0.06 -0.04 1.64 1.67 3h4jA1 LEU 225 HB3 -0.02 -0.05 -0.07 -0.04 1.64 1.46 3h4jA1 LEU 225 HG 0.10 -0.09 -0.03 -0.04 1.64 1.58 3h4jA1 LEU 225 HD13 0.13 0.03 -0.15 -0.04 0.93 0.90 3h4jA1 LEU 225 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.68 3h4jA1 VAL 226 H -0.13 0.69 -0.01 -0.55 8.24 8.23 3h4jA1 VAL 226 HA 0.18 0.09 0.81 -0.75 4.13 4.46 3h4jA1 VAL 226 HB -0.27 0.09 0.10 -0.04 2.12 2.00 3h4jA1 VAL 226 HG13 0.07 -0.03 -0.10 -0.04 0.97 0.87 3h4jA1 VAL 226 HG23 -1.00 -0.01 0.03 -0.04 0.95 -0.07 3h4jA1 GLY 227 H 0.00 0.43 0.06 -0.55 8.43 8.37 3h4jA1 GLY 227 HA2 -0.01 0.13 0.25 -0.51 4.01 3.87 3h4jA1 GLY 227 HA3 0.01 0.07 0.71 -0.51 4.01 4.29 3h4jA1 ARG 228 H 0.14 0.13 -0.15 -0.55 8.46 8.03 3h4jA1 ARG 228 HA 0.03 0.17 0.70 -0.75 4.34 4.49 3h4jA1 ARG 228 HB2 0.07 -0.11 0.12 -0.04 1.90 1.93 3h4jA1 ARG 228 HB3 0.06 0.07 -0.12 -0.04 1.80 1.76 3h4jA1 ARG 228 HG2 0.16 -0.03 -0.22 -0.04 1.67 1.54 3h4jA1 ARG 228 HG3 0.17 0.11 -0.23 -0.04 1.67 1.68 3h4jA1 ARG 228 HD2 0.09 -0.01 -0.07 -0.04 3.22 3.18 3h4jA1 ARG 228 HD3 0.07 -0.01 -0.09 -0.04 3.22 3.15 3h4jA1 LEU 229 H 0.04 0.10 0.09 -0.55 8.37 8.04 3h4jA1 LEU 229 HA -0.08 0.16 0.68 -0.75 4.35 4.36 3h4jA1 LEU 229 HB2 0.03 -0.03 0.13 -0.04 1.64 1.73 3h4jA1 LEU 229 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 3h4jA1 LEU 229 HG 0.05 -0.03 -0.06 -0.04 1.64 1.56 3h4jA1 LEU 229 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 3h4jA1 LEU 229 HD23 0.12 0.01 0.00 -0.04 0.89 0.97 3h4jA1 PRO 230 HA -1.23 0.08 0.37 -0.51 4.44 3.15 3h4jA1 PRO 230 HB2 -1.29 -0.05 0.11 -0.04 2.28 1.00 3h4jA1 PRO 230 HB3 -1.44 0.05 0.07 -0.04 2.02 0.66 3h4jA1 PRO 230 HG2 -0.46 -0.00 0.12 -0.04 2.03 1.65 3h4jA1 PRO 230 HG3 -1.05 0.06 0.11 -0.04 2.03 1.11 3h4jA1 PRO 230 HD2 -0.16 0.03 0.20 -0.04 3.68 3.71 3h4jA1 PRO 230 HD3 -0.24 0.19 0.28 -0.04 3.65 3.84 3h4jA1 PHE 231 H -0.11 0.05 -0.03 -0.55 8.34 7.69 3h4jA1 PHE 231 HA 0.03 0.22 0.83 -0.75 4.62 4.94 3h4jA1 PHE 231 HB2 0.02 -0.06 -0.04 -0.04 3.15 3.03 3h4jA1 PHE 231 HB3 0.06 0.08 0.06 -0.04 3.06 3.22 3h4jA1 PHE 231 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 3h4jA1 PHE 231 HE2 0.03 0.04 -0.14 -0.04 7.38 7.27 3h4jA1 PHE 231 HZ -0.08 0.02 -0.11 -0.04 7.32 7.11 3h4jA1 ASP 232 H 0.25 0.28 -0.04 -0.55 8.40 8.34 3h4jA1 ASP 232 HA 0.10 0.14 0.72 -0.75 4.63 4.84 3h4jA1 ASP 232 HB2 0.20 0.14 -0.02 -0.04 2.71 3.00 3h4jA1 ASP 232 HB3 0.36 -0.01 0.15 -0.04 2.70 3.16 3h4jA1 ASP 233 H 0.05 0.23 -0.02 -0.55 8.40 8.11 3h4jA1 ASP 233 HA 0.02 0.21 0.24 -0.75 4.63 4.35 3h4jA1 ASP 233 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.71 3h4jA1 ASP 233 HB3 -0.02 0.03 0.06 -0.04 2.70 2.74 3h4jA1 GLU 234 H -0.18 -0.02 -0.57 -0.55 8.60 7.28 3h4jA1 GLU 234 HA -0.21 0.13 0.57 -0.75 4.29 4.03 3h4jA1 GLU 234 HB2 -0.30 -0.02 0.04 -0.04 2.09 1.77 3h4jA1 GLU 234 HB3 -0.84 -0.03 0.07 -0.04 1.99 1.15 3h4jA1 GLU 234 HG2 -0.73 0.04 -0.09 -0.04 2.34 1.52 3h4jA1 GLU 234 HG3 -0.27 -0.00 0.07 -0.04 2.34 2.09 3h4jA1 PHE 235 H -0.19 0.24 -0.04 -0.55 8.34 7.80 3h4jA1 PHE 235 HA 0.03 0.27 1.12 -0.75 4.62 5.30 3h4jA1 PHE 235 HB2 0.06 0.01 0.13 -0.04 3.15 3.30 3h4jA1 PHE 235 HB3 0.04 -0.01 0.15 -0.04 3.06 3.20 3h4jA1 PHE 235 HD2 0.03 0.05 -0.05 -0.04 7.28 7.27 3h4jA1 PHE 235 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 3h4jA1 PHE 235 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 3h4jA1 ILE 236 H 0.06 0.26 -0.32 -0.55 8.25 7.70 3h4jA1 ILE 236 HA 0.02 0.12 -0.13 -0.75 4.18 3.44 3h4jA1 ILE 236 HB 0.04 -0.04 -0.10 -0.04 1.89 1.75 3h4jA1 ILE 236 HG12 0.14 0.52 0.53 -0.04 1.49 2.64 3h4jA1 ILE 236 HG13 0.08 -0.11 0.25 -0.04 1.21 1.38 3h4jA1 ILE 236 HG23 0.13 0.04 -0.44 -0.04 0.93 0.62 3h4jA1 ILE 236 HD13 0.07 -0.03 0.05 -0.04 0.88 0.93 3h4jA1 TYR 248 HA -0.05 -0.02 0.18 -0.75 4.56 3.91 3h4jA1 TYR 248 HB2 -0.35 0.00 0.11 -0.04 3.06 2.78 3h4jA1 TYR 248 HB3 -0.66 -0.06 -0.02 -0.04 2.98 2.20 3h4jA1 TYR 248 HD2 0.00 0.04 -0.11 -0.04 7.15 7.05 3h4jA1 TYR 248 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 3h4jA1 VAL 249 H 0.12 0.23 0.11 -0.55 8.24 8.16 3h4jA1 VAL 249 HA -0.17 0.18 0.97 -0.75 4.13 4.35 3h4jA1 VAL 249 HB -0.02 0.01 -0.13 -0.04 2.12 1.94 3h4jA1 VAL 249 HG13 0.06 0.00 -0.05 -0.04 0.97 0.94 3h4jA1 VAL 249 HG23 -0.05 -0.00 -0.13 -0.04 0.95 0.73 3h4jA1 MET 250 H -0.14 0.17 0.11 -0.55 8.47 8.05 3h4jA1 MET 250 HA -0.09 0.19 0.74 -0.75 4.52 4.60 3h4jA1 MET 250 HB2 -0.15 -0.05 0.12 -0.04 2.15 2.03 3h4jA1 MET 250 HB3 -0.17 0.05 -0.06 -0.04 2.03 1.81 3h4jA1 MET 250 HG2 -0.16 0.00 -0.16 -0.04 2.63 2.27 3h4jA1 MET 250 HG3 -0.15 0.01 -0.01 -0.04 2.56 2.37 3h4jA1 MET 250 HE3 -0.20 0.01 -0.01 -0.04 2.10 1.86 3h4jA1 PRO 251 HA -0.24 0.04 0.56 -0.51 4.44 4.30 3h4jA1 PRO 251 HB2 -1.80 -0.05 -0.03 -0.04 2.28 0.36 3h4jA1 PRO 251 HB3 -0.24 0.05 0.06 -0.04 2.02 1.84 3h4jA1 PRO 251 HG2 -0.63 0.06 0.04 -0.04 2.03 1.46 3h4jA1 PRO 251 HG3 -0.25 0.10 0.04 -0.04 2.03 1.88 3h4jA1 PRO 251 HD2 -0.48 0.04 0.15 -0.04 3.68 3.34 3h4jA1 PRO 251 HD3 -0.32 0.25 0.28 -0.04 3.65 3.81 3h4jA1 ASP 252 H -0.18 0.13 0.17 -0.55 8.40 7.97 3h4jA1 ASP 252 HA -0.16 0.12 0.34 -0.75 4.63 4.17 3h4jA1 ASP 252 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.74 3h4jA1 ASP 252 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.62 3h4jA1 PHE 253 H -0.18 0.06 -0.20 -0.55 8.34 7.47 3h4jA1 PHE 253 HA -0.02 0.03 0.24 -0.75 4.62 4.12 3h4jA1 PHE 253 HB2 -0.02 -0.00 0.15 -0.04 3.15 3.24 3h4jA1 PHE 253 HB3 -0.02 -0.04 0.09 -0.04 3.06 3.05 3h4jA1 PHE 253 HD2 -0.04 -0.06 -0.13 -0.04 7.28 7.01 3h4jA1 PHE 253 HE2 -0.07 0.11 -0.00 -0.04 7.38 7.38 3h4jA1 PHE 253 HZ -0.09 0.08 0.07 -0.04 7.32 7.34 3h4jA1 LEU 254 H -0.27 0.37 -0.79 -0.55 8.37 7.13 3h4jA1 LEU 254 HA 0.04 0.07 0.90 -0.75 4.35 4.60 3h4jA1 LEU 254 HB2 -0.25 0.12 0.05 -0.04 1.64 1.52 3h4jA1 LEU 254 HB3 -0.16 -0.14 -0.02 -0.04 1.64 1.28 3h4jA1 LEU 254 HG -0.50 -0.02 -0.21 -0.04 1.64 0.86 3h4jA1 LEU 254 HD13 -0.39 0.02 -0.05 -0.04 0.93 0.47 3h4jA1 LEU 254 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3h4jA1 SER 255 H 0.09 0.10 0.20 -0.55 8.46 8.30 3h4jA1 SER 255 HA 0.07 0.15 0.38 -0.75 4.49 4.34 3h4jA1 SER 255 HB2 0.23 0.05 0.16 -0.04 3.95 4.36 3h4jA1 SER 255 HB3 0.25 0.09 0.20 -0.04 3.93 4.44 3h4jA1 PRO 256 HA -0.05 0.16 0.44 -0.51 4.44 4.48 3h4jA1 PRO 256 HB2 0.03 -0.00 0.01 -0.04 2.28 2.27 3h4jA1 PRO 256 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 3h4jA1 PRO 256 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3h4jA1 PRO 256 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 3h4jA1 PRO 256 HD2 0.08 0.04 0.22 -0.04 3.68 3.97 3h4jA1 PRO 256 HD3 0.04 0.16 0.24 -0.04 3.65 4.05 3h4jA1 GLY 257 H 0.10 0.06 -0.36 -0.55 8.43 7.68 3h4jA1 GLY 257 HA2 -0.02 0.13 0.43 -0.51 4.01 4.04 3h4jA1 GLY 257 HA3 0.20 0.03 0.25 -0.51 4.01 3.99 3h4jA1 ALA 258 H -0.49 0.09 -0.14 -0.55 8.40 7.32 3h4jA1 ALA 258 HA -1.49 0.07 0.38 -0.75 4.34 2.54 3h4jA1 ALA 258 HB3 -0.43 0.04 0.05 -0.04 1.41 1.03 3h4jA1 GLN 259 H -0.25 0.55 -0.20 -0.55 8.47 8.02 3h4jA1 GLN 259 HA -0.20 0.00 0.25 -0.75 4.36 3.66 3h4jA1 GLN 259 HB2 -0.13 0.07 0.01 -0.04 2.15 2.05 3h4jA1 GLN 259 HB3 -0.13 -0.02 -0.03 -0.04 2.02 1.81 3h4jA1 GLN 259 HG2 -0.19 -0.06 -0.03 -0.04 2.40 2.09 3h4jA1 GLN 259 HG3 -0.16 0.10 -0.10 -0.04 2.39 2.19 3h4jA1 GLN 259 HE21 -0.11 -0.13 0.04 -0.04 6.97 6.74 3h4jA1 GLN 259 HE22 -0.13 0.47 0.13 -0.04 7.69 8.13 3h4jA1 SER 260 H -0.21 0.19 -0.83 -0.55 8.46 7.06 3h4jA1 SER 260 HA -0.09 0.04 0.47 -0.75 4.49 4.16 3h4jA1 SER 260 HB2 -0.06 0.03 0.12 -0.04 3.95 4.00 3h4jA1 SER 260 HB3 -0.12 0.15 0.24 -0.04 3.93 4.17 3h4jA1 LEU 261 H -0.34 0.51 0.11 -0.55 8.37 8.10 3h4jA1 LEU 261 HA -0.11 0.04 0.44 -0.75 4.35 3.97 3h4jA1 LEU 261 HB2 -0.34 -0.02 0.09 -0.04 1.64 1.33 3h4jA1 LEU 261 HB3 -0.54 -0.00 0.09 -0.04 1.64 1.15 3h4jA1 LEU 261 HG -0.14 0.01 -0.11 -0.04 1.64 1.36 3h4jA1 LEU 261 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 3h4jA1 LEU 261 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 3h4jA1 ILE 262 H -0.29 0.78 -0.02 -0.55 8.25 8.17 3h4jA1 ILE 262 HA -0.18 0.02 0.45 -0.75 4.18 3.72 3h4jA1 ILE 262 HB -0.16 0.04 0.01 -0.04 1.89 1.74 3h4jA1 ILE 262 HG12 -0.21 0.02 -0.01 -0.04 1.49 1.26 3h4jA1 ILE 262 HG13 -0.34 -0.03 -0.07 -0.04 1.21 0.73 3h4jA1 ILE 262 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 3h4jA1 ILE 262 HD13 -0.23 -0.01 -0.16 -0.04 0.88 0.44 3h4jA1 ARG 263 H -0.09 0.48 -0.24 -0.55 8.46 8.06 3h4jA1 ARG 263 HA 0.09 -0.01 0.25 -0.75 4.34 3.92 3h4jA1 ARG 263 HB2 -0.04 0.11 0.19 -0.04 1.90 2.12 3h4jA1 ARG 263 HB3 -0.04 0.09 0.13 -0.04 1.80 1.93 3h4jA1 ARG 263 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.54 3h4jA1 ARG 263 HG3 0.00 -0.03 0.07 -0.04 1.67 1.68 3h4jA1 ARG 263 HD2 -0.04 -0.03 -0.02 -0.04 3.22 3.10 3h4jA1 ARG 263 HD3 -0.04 -0.06 -0.00 -0.04 3.22 3.08 3h4jA1 ARG 264 H -0.05 0.22 -0.88 -0.55 8.46 7.20 3h4jA1 ARG 264 HA 0.02 0.17 0.79 -0.75 4.34 4.57 3h4jA1 ARG 264 HB2 -0.03 0.11 0.12 -0.04 1.90 2.07 3h4jA1 ARG 264 HB3 0.01 -0.13 0.05 -0.04 1.80 1.69 3h4jA1 ARG 264 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 3h4jA1 ARG 264 HG3 -0.01 0.07 -0.05 -0.04 1.67 1.65 3h4jA1 ARG 264 HD2 0.02 -0.06 0.01 -0.04 3.22 3.14 3h4jA1 ARG 264 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.13 3h4jA1 MET 265 H -0.05 0.51 -0.06 -0.55 8.47 8.33 3h4jA1 MET 265 HA 0.03 0.11 0.84 -0.75 4.52 4.75 3h4jA1 MET 265 HB2 -0.10 0.04 0.17 -0.04 2.15 2.22 3h4jA1 MET 265 HB3 -0.04 -0.06 -0.07 -0.04 2.03 1.82 3h4jA1 MET 265 HG2 0.04 -0.03 -0.11 -0.04 2.63 2.50 3h4jA1 MET 265 HG3 -0.01 0.11 -0.11 -0.04 2.56 2.51 3h4jA1 MET 265 HE3 -0.18 0.02 -0.13 -0.04 2.10 1.76 3h4jA1 ILE 266 H -0.15 0.40 0.03 -0.55 8.25 7.99 3h4jA1 ILE 266 HA -0.67 0.04 0.43 -0.75 4.18 3.22 3h4jA1 ILE 266 HB -0.24 0.08 0.10 -0.04 1.89 1.78 3h4jA1 ILE 266 HG12 -0.85 -0.00 -0.07 -0.04 1.49 0.53 3h4jA1 ILE 266 HG13 -1.05 -0.01 -0.05 -0.04 1.21 0.05 3h4jA1 ILE 266 HG23 -0.42 -0.01 -0.06 -0.04 0.93 0.39 3h4jA1 ILE 266 HD13 -0.39 0.00 -0.20 -0.04 0.88 0.25 3h4jA1 VAL 267 H 0.35 0.55 -0.00 -0.55 8.24 8.59 3h4jA1 VAL 267 HA 0.25 0.16 0.97 -0.75 4.13 4.75 3h4jA1 VAL 267 HB 0.15 0.03 -0.13 -0.04 2.12 2.13 3h4jA1 VAL 267 HG13 0.10 0.01 -0.32 -0.04 0.97 0.73 3h4jA1 VAL 267 HG23 0.10 0.00 -0.26 -0.04 0.95 0.74 3h4jA1 ALA 268 H 0.25 0.16 0.01 -0.55 8.40 8.27 3h4jA1 ALA 268 HA 0.02 0.04 0.28 -0.75 4.34 3.92 3h4jA1 ALA 268 HB3 0.07 -0.01 0.07 -0.04 1.41 1.49 3h4jA1 ASP 269 H 0.06 0.06 -0.11 -0.55 8.40 7.87 3h4jA1 ASP 269 HA 0.00 0.09 0.51 -0.75 4.63 4.48 3h4jA1 ASP 269 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 3h4jA1 ASP 269 HB3 0.04 0.04 0.09 -0.04 2.70 2.82 3h4jA1 PRO 270 HA 0.05 0.21 0.41 -0.51 4.44 4.60 3h4jA1 PRO 270 HB2 -0.00 -0.06 0.05 -0.04 2.28 2.24 3h4jA1 PRO 270 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 3h4jA1 PRO 270 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 3h4jA1 PRO 270 HG3 -0.06 0.19 0.17 -0.04 2.03 2.29 3h4jA1 PRO 270 HD2 -0.01 -0.06 0.22 -0.04 3.68 3.79 3h4jA1 PRO 270 HD3 -0.02 0.20 0.40 -0.04 3.65 4.18 3h4jA1 MET 271 H 0.01 0.12 0.00 -0.55 8.47 8.06 3h4jA1 MET 271 HA 0.01 0.06 0.44 -0.75 4.52 4.28 3h4jA1 MET 271 HB2 0.01 0.00 0.10 -0.04 2.15 2.22 3h4jA1 MET 271 HB3 0.01 -0.05 0.12 -0.04 2.03 2.07 3h4jA1 MET 271 HG2 0.01 -0.03 -0.06 -0.04 2.63 2.52 3h4jA1 MET 271 HG3 0.02 0.07 -0.39 -0.04 2.56 2.21 3h4jA1 MET 271 HE3 0.01 -0.00 -0.07 -0.04 2.10 1.99 3h4jA1 GLN 272 H 0.03 -0.01 -0.72 -0.55 8.47 7.23 3h4jA1 GLN 272 HA 0.03 0.04 0.38 -0.75 4.36 4.06 3h4jA1 GLN 272 HB2 0.03 -0.20 -0.03 -0.04 2.15 1.92 3h4jA1 GLN 272 HB3 0.05 0.17 -0.03 -0.04 2.02 2.18 3h4jA1 GLN 272 HG2 0.03 -0.05 0.02 -0.04 2.40 2.36 3h4jA1 GLN 272 HG3 0.03 0.04 0.09 -0.04 2.39 2.51 3h4jA1 GLN 272 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3h4jA1 GLN 272 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 3h4jA1 ARG 273 H 0.05 0.48 -0.58 -0.55 8.46 7.86 3h4jA1 ARG 273 HA 0.07 0.18 0.91 -0.75 4.34 4.74 3h4jA1 ARG 273 HB2 0.10 0.01 0.07 -0.04 1.90 2.03 3h4jA1 ARG 273 HB3 0.08 -0.04 0.11 -0.04 1.80 1.91 3h4jA1 ARG 273 HG2 0.10 0.01 0.15 -0.04 1.67 1.88 3h4jA1 ARG 273 HG3 0.13 -0.01 0.07 -0.04 1.67 1.83 3h4jA1 ARG 273 HD2 0.16 -0.03 0.13 -0.04 3.22 3.44 3h4jA1 ARG 273 HD3 0.25 0.10 0.16 -0.04 3.22 3.69 3h4jA1 ILE 274 H 0.05 0.45 0.25 -0.55 8.25 8.45 3h4jA1 ILE 274 HA 0.03 -0.04 0.38 -0.75 4.18 3.80 3h4jA1 ILE 274 HB 0.03 0.03 0.10 -0.04 1.89 2.01 3h4jA1 ILE 274 HG12 0.02 0.22 -0.22 -0.04 1.49 1.47 3h4jA1 ILE 274 HG13 0.02 -0.22 0.06 -0.04 1.21 1.04 3h4jA1 ILE 274 HG23 0.04 0.08 -0.09 -0.04 0.93 0.91 3h4jA1 ILE 274 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 3h4jA1 THR 275 H 0.02 0.03 0.19 -0.55 8.28 7.97 3h4jA1 THR 275 HA 0.02 0.27 0.80 -0.75 4.39 4.73 3h4jA1 THR 275 HB 0.02 -0.16 0.20 -0.04 4.32 4.34 3h4jA1 THR 275 HG23 0.02 0.06 0.03 -0.04 1.22 1.29 3h4jA1 ILE 276 H 0.02 0.15 0.17 -0.55 8.25 8.05 3h4jA1 ILE 276 HA 0.00 0.19 0.45 -0.75 4.18 4.07 3h4jA1 ILE 276 HB 0.07 -0.03 0.15 -0.04 1.89 2.04 3h4jA1 ILE 276 HG12 0.03 -0.07 0.13 -0.04 1.49 1.54 3h4jA1 ILE 276 HG13 0.14 0.02 0.08 -0.04 1.21 1.41 3h4jA1 ILE 276 HG23 0.05 0.03 -0.04 -0.04 0.93 0.92 3h4jA1 ILE 276 HD13 0.10 0.03 0.00 -0.04 0.88 0.97 3h4jA1 GLN 277 H 0.02 0.11 -0.02 -0.55 8.47 8.04 3h4jA1 GLN 277 HA 0.00 0.17 0.72 -0.75 4.36 4.49 3h4jA1 GLN 277 HB2 0.03 -0.02 0.05 -0.04 2.15 2.16 3h4jA1 GLN 277 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 3h4jA1 GLN 277 HG2 0.03 0.02 -0.09 -0.04 2.40 2.32 3h4jA1 GLN 277 HG3 0.04 -0.02 0.01 -0.04 2.39 2.37 3h4jA1 GLN 277 HE21 0.04 0.05 -0.03 -0.04 6.97 6.99 3h4jA1 GLN 277 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.66 3h4jA1 GLU 278 H 0.01 0.02 -0.40 -0.55 8.60 7.68 3h4jA1 GLU 278 HA 0.02 0.10 0.39 -0.75 4.29 4.05 3h4jA1 GLU 278 HB2 0.02 -0.12 0.11 -0.04 2.09 2.06 3h4jA1 GLU 278 HB3 0.02 0.19 0.05 -0.04 1.99 2.21 3h4jA1 GLU 278 HG2 0.03 0.06 0.00 -0.04 2.34 2.38 3h4jA1 GLU 278 HG3 0.03 0.02 0.06 -0.04 2.34 2.41 3h4jA1 ILE 279 H -0.02 0.09 -0.63 -0.55 8.25 7.14 3h4jA1 ILE 279 HA -0.01 0.08 0.48 -0.75 4.18 3.97 3h4jA1 ILE 279 HB -0.15 0.27 0.18 -0.04 1.89 2.14 3h4jA1 ILE 279 HG12 0.01 -0.04 -0.08 -0.04 1.49 1.34 3h4jA1 ILE 279 HG13 -0.00 0.41 0.03 -0.04 1.21 1.61 3h4jA1 ILE 279 HG23 -0.30 -0.01 -0.15 -0.04 0.93 0.43 3h4jA1 ILE 279 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 3h4jA1 ARG 280 H -0.11 0.34 0.09 -0.55 8.46 8.23 3h4jA1 ARG 280 HA -0.21 0.07 0.33 -0.75 4.34 3.77 3h4jA1 ARG 280 HB2 -0.05 0.04 0.20 -0.04 1.90 2.06 3h4jA1 ARG 280 HB3 0.04 0.01 0.05 -0.04 1.80 1.86 3h4jA1 ARG 280 HG2 0.18 0.04 0.12 -0.04 1.67 1.97 3h4jA1 ARG 280 HG3 0.16 0.01 0.06 -0.04 1.67 1.86 3h4jA1 ARG 280 HD2 0.03 -0.05 0.01 -0.04 3.22 3.18 3h4jA1 ARG 280 HD3 0.06 -0.05 0.02 -0.04 3.22 3.21 3h4jA1 ARG 281 H 0.05 0.03 -1.25 -0.55 8.46 6.73 3h4jA1 ARG 281 HA 0.12 0.16 0.77 -0.75 4.34 4.64 3h4jA1 ARG 281 HB2 0.06 -0.05 0.03 -0.04 1.90 1.90 3h4jA1 ARG 281 HB3 0.05 0.17 -0.05 -0.04 1.80 1.93 3h4jA1 ARG 281 HG2 0.07 0.09 -0.44 -0.04 1.67 1.34 3h4jA1 ARG 281 HG3 0.06 -0.08 -0.03 -0.04 1.67 1.58 3h4jA1 ARG 281 HD2 0.04 0.04 0.03 -0.04 3.22 3.29 3h4jA1 ARG 281 HD3 0.04 -0.08 -0.02 -0.04 3.22 3.12 3h4jA1 ASP 282 H 0.14 0.67 0.02 -0.55 8.40 8.68 3h4jA1 ASP 282 HA 0.13 0.08 0.50 -0.75 4.63 4.58 3h4jA1 ASP 282 HB2 0.12 0.10 0.21 -0.04 2.71 3.10 3h4jA1 ASP 282 HB3 0.28 0.01 0.16 -0.04 2.70 3.10 3h4jA1 PRO 283 HA 0.10 0.12 0.35 -0.51 4.44 4.50 3h4jA1 PRO 283 HB2 0.15 -0.16 0.16 -0.04 2.28 2.39 3h4jA1 PRO 283 HB3 0.08 0.04 0.07 -0.04 2.02 2.18 3h4jA1 PRO 283 HG2 0.09 0.02 0.11 -0.04 2.03 2.20 3h4jA1 PRO 283 HG3 0.08 0.10 0.12 -0.04 2.03 2.29 3h4jA1 PRO 283 HD2 0.13 0.04 0.21 -0.04 3.68 4.03 3h4jA1 PRO 283 HD3 0.10 0.27 0.28 -0.04 3.65 4.27 3h4jA1 TRP 284 H 0.33 0.11 -0.03 -0.55 7.97 7.83 3h4jA1 TRP 284 HA 0.03 0.01 0.30 -0.75 4.62 4.20 3h4jA1 TRP 284 HB2 0.04 -0.05 0.06 -0.04 3.23 3.23 3h4jA1 TRP 284 HB3 0.08 0.02 -0.03 -0.04 3.23 3.26 3h4jA1 TRP 284 HD1 0.00 -0.06 0.02 -0.04 7.22 7.14 3h4jA1 TRP 284 HE1 -0.01 -0.06 0.03 -0.04 10.20 10.12 3h4jA1 TRP 284 HE3 0.16 0.05 -0.40 -0.04 7.59 7.36 3h4jA1 TRP 284 HZ2 -0.02 -0.04 0.03 -0.04 7.44 7.37 3h4jA1 TRP 284 HZ3 0.12 0.07 -0.09 -0.04 7.13 7.19 3h4jA1 TRP 284 HH2 -0.02 0.02 -0.05 -0.04 7.19 7.10 3h4jA1 PHE 285 H 0.61 -0.00 -0.41 -0.55 8.34 7.98 3h4jA1 PHE 285 HA 0.48 -0.03 0.26 -0.75 4.62 4.57 3h4jA1 PHE 285 HB2 0.35 -0.12 0.02 -0.04 3.15 3.36 3h4jA1 PHE 285 HB3 0.20 0.26 0.06 -0.04 3.06 3.54 3h4jA1 PHE 285 HD2 0.32 0.01 -0.12 -0.04 7.28 7.45 3h4jA1 PHE 285 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 3h4jA1 PHE 285 HZ -0.02 0.01 -0.03 -0.04 7.32 7.24 3h4jA1 ASN 286 H 0.16 0.49 -0.13 -0.55 8.53 8.50 3h4jA1 ASN 286 HA -0.47 0.04 0.31 -0.75 4.76 3.88 3h4jA1 ASN 286 HB2 0.02 0.05 0.04 -0.04 2.88 2.95 3h4jA1 ASN 286 HB3 -0.05 -0.10 0.03 -0.04 2.79 2.63 3h4jA1 ASN 286 HD21 0.28 0.12 -0.35 -0.04 7.03 7.05 3h4jA1 ASN 286 HD22 0.21 0.21 -0.41 -0.04 7.74 7.71 3h4jA1 VAL 287 H -0.22 0.34 -0.38 -0.55 8.24 7.43 3h4jA1 VAL 287 HA -0.16 -0.10 0.37 -0.75 4.13 3.48 3h4jA1 VAL 287 HB -0.45 0.10 0.07 -0.04 2.12 1.79 3h4jA1 VAL 287 HG13 -0.21 -0.04 -0.03 -0.04 0.97 0.64 3h4jA1 VAL 287 HG23 -0.23 0.02 0.05 -0.04 0.95 0.76 3h4jA1 ASN 288 H -0.14 0.03 0.17 -0.55 8.53 8.04 3h4jA1 ASN 288 HA -0.11 -0.04 0.30 -0.75 4.76 4.16 3h4jA1 ASN 288 HB2 -0.18 0.15 -0.17 -0.04 2.88 2.63 3h4jA1 ASN 288 HB3 -0.12 -0.03 0.17 -0.04 2.79 2.77 3h4jA1 ASN 288 HD21 -0.08 -0.04 0.02 -0.04 7.03 6.88 3h4jA1 ASN 288 HD22 -0.08 0.04 0.05 -0.04 7.74 7.70 3h4jA1 LEU 289 H -0.18 0.37 -0.44 -0.55 8.37 7.58 3h4jA1 LEU 289 HA -0.19 0.04 0.44 -0.75 4.35 3.90 3h4jA1 LEU 289 HB2 -0.28 0.29 0.12 -0.04 1.64 1.72 3h4jA1 LEU 289 HB3 -0.14 -0.10 0.17 -0.04 1.64 1.53 3h4jA1 LEU 289 HG -0.33 -0.02 -0.05 -0.04 1.64 1.21 3h4jA1 LEU 289 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.74 3h4jA1 LEU 289 HD23 -0.15 0.05 -0.20 -0.04 0.89 0.54 3h4jA1 PRO 290 HA -0.02 0.03 0.34 -0.51 4.44 4.29 3h4jA1 PRO 290 HB2 -0.06 -0.04 -0.02 -0.04 2.28 2.11 3h4jA1 PRO 290 HB3 0.16 -0.03 0.15 -0.04 2.02 2.26 3h4jA1 PRO 290 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 3h4jA1 PRO 290 HG3 -0.00 0.04 0.13 -0.04 2.03 2.16 3h4jA1 PRO 290 HD2 -0.12 0.05 0.19 -0.04 3.68 3.75 3h4jA1 PRO 290 HD3 -0.10 0.50 0.44 -0.04 3.65 4.45 3h4jA1 ASP 291 H 0.09 0.11 0.16 -0.55 8.40 8.21 3h4jA1 ASP 291 HA 0.00 0.13 0.47 -0.75 4.63 4.48 3h4jA1 ASP 291 HB2 0.02 -0.01 0.13 -0.04 2.71 2.81 3h4jA1 ASP 291 HB3 0.12 0.01 0.24 -0.04 2.70 3.03 3h4jA1 TYR 292 H 0.44 0.19 0.11 -0.55 8.29 8.48 3h4jA1 TYR 292 HA -0.02 0.02 0.31 -0.75 4.56 4.11 3h4jA1 TYR 292 HB2 -0.07 -0.01 0.09 -0.04 3.06 3.03 3h4jA1 TYR 292 HB3 -0.05 0.42 0.16 -0.04 2.98 3.47 3h4jA1 TYR 292 HD2 -0.08 -0.05 -0.01 -0.04 7.15 6.97 3h4jA1 TYR 292 HE2 -0.04 -0.04 -0.04 -0.04 6.85 6.69 3h4jA1 LEU 293 H -0.40 0.01 -0.98 -0.55 8.37 6.46 3h4jA1 LEU 293 HA -0.23 0.11 0.73 -0.75 4.35 4.21 3h4jA1 LEU 293 HB2 -0.43 -0.02 -0.13 -0.04 1.64 1.01 3h4jA1 LEU 293 HB3 -0.17 0.03 -0.15 -0.04 1.64 1.30 3h4jA1 LEU 293 HG -0.13 0.03 -0.05 -0.04 1.64 1.45 3h4jA1 LEU 293 HD13 -0.63 -0.02 -0.18 -0.04 0.93 0.07 3h4jA1 LEU 293 HD23 -0.35 -0.02 -0.11 -0.04 0.89 0.37 3h4jA1 ARG 294 H -0.09 0.39 0.05 -0.55 8.46 8.26 3h4jA1 ARG 294 HA -0.01 0.02 0.33 -0.75 4.34 3.92 3h4jA1 ARG 294 HB2 -0.01 -0.01 0.07 -0.04 1.90 1.90 3h4jA1 ARG 294 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 3h4jA1 ARG 294 HG2 -0.05 -0.01 0.08 -0.04 1.67 1.65 3h4jA1 ARG 294 HG3 -0.04 0.21 0.21 -0.04 1.67 2.00 3h4jA1 ARG 294 HD2 -0.01 -0.10 0.02 -0.04 3.22 3.08 3h4jA1 ARG 294 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.15 3h4jA1 PRO 295 HA 0.05 -0.04 0.45 -0.51 4.44 4.40 3h4jA1 PRO 295 HB2 0.04 -0.01 0.17 -0.04 2.28 2.44 3h4jA1 PRO 295 HB3 0.06 -0.03 0.09 -0.04 2.02 2.09 3h4jA1 PRO 295 HG2 0.08 0.05 0.13 -0.04 2.03 2.24 3h4jA1 PRO 295 HG3 0.10 0.04 0.14 -0.04 2.03 2.27 3h4jA1 PRO 295 HD2 0.03 0.05 0.20 -0.04 3.68 3.91 3h4jA1 PRO 295 HD3 0.05 0.13 0.23 -0.04 3.65 4.02 3h4jA1 MET 296 H 0.05 0.08 0.14 -0.55 8.47 8.18 3h4jA1 MET 296 HA 0.04 0.13 0.55 -0.75 4.52 4.49 3h4jA1 MET 296 HB2 0.05 0.05 0.13 -0.04 2.15 2.34 3h4jA1 MET 296 HB3 0.05 -0.37 0.19 -0.04 2.03 1.86 3h4jA1 MET 296 HG2 0.04 -0.11 -0.01 -0.04 2.63 2.51 3h4jA1 MET 296 HG3 0.03 0.21 -0.11 -0.04 2.56 2.64 3h4jA1 MET 296 HE3 0.04 0.05 0.01 -0.04 2.10 2.15 3h4jA1 GLU 297 H 0.06 0.04 0.02 -0.55 8.60 8.17 3h4jA1 GLU 297 HA 0.04 0.10 0.41 -0.75 4.29 4.08 3h4jA1 GLU 297 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 3h4jA1 GLU 297 HB3 0.03 0.28 -0.04 -0.04 1.99 2.23 3h4jA1 GLU 297 HG2 0.04 -0.35 0.03 -0.04 2.34 2.02 3h4jA1 GLU 297 HG3 0.03 0.03 -0.09 -0.04 2.34 2.26 3h4jA1 GLU 298 H 0.05 0.07 0.06 -0.55 8.60 8.23 3h4jA1 GLU 298 HA 0.06 -0.06 0.40 -0.75 4.29 3.95 3h4jA1 GLU 298 HB2 0.07 0.36 0.33 -0.04 2.09 2.81 3h4jA1 GLU 298 HB3 0.08 0.00 -0.10 -0.04 1.99 1.94 3h4jA1 GLU 298 HG2 0.11 -0.17 -0.39 -0.04 2.34 1.85 3h4jA1 GLU 298 HG3 0.20 0.07 -0.10 -0.04 2.34 2.47 3h4jA1 VAL 299 H 0.01 0.14 0.10 -0.55 8.24 7.93 3h4jA1 VAL 299 HA 0.00 0.14 0.64 -0.75 4.13 4.16 3h4jA1 VAL 299 HB -0.03 -0.08 -0.12 -0.04 2.12 1.86 3h4jA1 VAL 299 HG13 -0.00 0.01 0.00 -0.04 0.97 0.93 3h4jA1 VAL 299 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 3h4jA1 GLN 300 H -0.00 0.19 0.08 -0.55 8.47 8.19 3h4jA1 GLN 300 HA -0.06 0.05 0.22 -0.75 4.36 3.81 3h4jA1 GLN 300 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 3h4jA1 GLN 300 HB3 0.10 0.06 0.03 -0.04 2.02 2.17 3h4jA1 GLN 300 HG2 0.02 0.04 0.11 -0.04 2.40 2.53 3h4jA1 GLN 300 HG3 0.03 -0.01 0.08 -0.04 2.39 2.45 3h4jA1 GLN 300 HE21 0.04 -0.00 0.03 -0.04 6.97 6.99 3h4jA1 GLN 300 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 3h4jA1 GLY 301 H -0.04 -0.06 -0.29 -0.55 8.43 7.50 3h4jA1 GLY 301 HA2 -0.06 -0.05 0.31 -0.51 4.01 3.70 3h4jA1 GLY 301 HA3 -0.12 0.11 0.32 -0.51 4.01 3.81 3h4jA1 SER 302 H -0.06 0.08 0.14 -0.55 8.46 8.08 3h4jA1 SER 302 HA -0.01 0.11 0.52 -0.75 4.49 4.36 3h4jA1 SER 302 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 3h4jA1 SER 302 HB3 -0.01 0.02 0.10 -0.04 3.93 3.99 3h4jA1 TYR 303 H 0.12 0.22 0.11 -0.55 8.29 8.19 3h4jA1 TYR 303 HA -1.10 0.09 0.63 -0.75 4.56 3.42 3h4jA1 TYR 303 HB2 -0.31 0.02 0.23 -0.04 3.06 2.96 3h4jA1 TYR 303 HB3 -0.68 -0.04 0.15 -0.04 2.98 2.37 3h4jA1 TYR 303 HD2 -0.46 -0.09 0.08 -0.04 7.15 6.64 3h4jA1 TYR 303 HE2 -0.03 0.01 0.03 -0.04 6.85 6.81 3h4jA1 ALA 304 H 0.02 0.29 -0.07 -0.55 8.40 8.10 3h4jA1 ALA 304 HA 0.02 0.21 0.84 -0.75 4.34 4.66 3h4jA1 ALA 304 HB3 0.02 0.03 -0.10 -0.04 1.41 1.31 3h4jA1 ASP 305 H 0.27 0.12 0.15 -0.55 8.40 8.40 3h4jA1 ASP 305 HA 0.09 0.13 0.36 -0.75 4.63 4.46 3h4jA1 ASP 305 HB2 0.15 0.15 0.15 -0.04 2.71 3.13 3h4jA1 ASP 305 HB3 0.16 -0.12 0.06 -0.04 2.70 2.76 3h4jA1 SER 306 H 0.17 0.08 -0.35 -0.55 8.46 7.82 3h4jA1 SER 306 HA 0.08 -0.07 0.39 -0.75 4.49 4.13 3h4jA1 SER 306 HB2 0.05 -0.05 0.12 -0.04 3.95 4.03 3h4jA1 SER 306 HB3 0.05 0.15 0.01 -0.04 3.93 4.11 3h4jA1 ARG 307 H 0.05 0.38 -1.07 -0.55 8.46 7.27 3h4jA1 ARG 307 HA 0.02 0.14 0.48 -0.75 4.34 4.23 3h4jA1 ARG 307 HB2 0.01 -0.02 -0.04 -0.04 1.90 1.80 3h4jA1 ARG 307 HB3 0.01 0.05 0.13 -0.04 1.80 1.94 3h4jA1 ARG 307 HG2 0.02 -0.00 0.06 -0.04 1.67 1.71 3h4jA1 ARG 307 HG3 0.03 0.27 0.14 -0.04 1.67 2.07 3h4jA1 ARG 307 HD2 0.01 0.01 0.05 -0.04 3.22 3.26 3h4jA1 ARG 307 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 3h4jA1 ILE 308 H 0.05 -0.24 -0.60 -0.55 8.25 6.91 3h4jA1 ILE 308 HA 0.02 0.25 0.78 -0.75 4.18 4.47 3h4jA1 ILE 308 HB -0.04 0.10 -0.02 -0.04 1.89 1.90 3h4jA1 ILE 308 HG12 -0.00 -0.22 -0.10 -0.04 1.49 1.12 3h4jA1 ILE 308 HG13 0.05 0.02 -0.27 -0.04 1.21 0.96 3h4jA1 ILE 308 HG23 -0.06 0.04 -0.25 -0.04 0.93 0.62 3h4jA1 ILE 308 HD13 -0.69 0.04 -0.09 -0.04 0.88 0.11 3h4jA1 VAL 309 H 0.09 -0.12 -0.13 -0.55 8.24 7.53 3h4jA1 VAL 309 HA 0.10 0.17 0.46 -0.75 4.13 4.10 3h4jA1 VAL 309 HB 0.08 0.05 0.12 -0.04 2.12 2.33 3h4jA1 VAL 309 HG13 0.05 0.02 0.07 -0.04 0.97 1.07 3h4jA1 VAL 309 HG23 0.15 -0.03 -0.04 -0.04 0.95 0.99 3h4jA1 SER 310 H 0.05 0.03 -0.53 -0.55 8.46 7.47 3h4jA1 SER 310 HA 0.05 0.11 0.60 -0.75 4.49 4.50 3h4jA1 SER 310 HB2 0.03 0.03 -0.04 -0.04 3.95 3.93 3h4jA1 SER 310 HB3 0.04 0.03 0.05 -0.04 3.93 4.01 3h4jA1 LYS 311 H 0.04 -0.05 -0.31 -0.55 8.42 7.55 3h4jA1 LYS 311 HA 0.04 0.11 0.41 -0.75 4.32 4.12 3h4jA1 LYS 311 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 3h4jA1 LYS 311 HB3 0.03 0.09 0.08 -0.04 1.79 1.95 3h4jA1 LYS 311 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 3h4jA1 LYS 311 HG3 0.02 -0.01 0.03 -0.04 1.46 1.47 3h4jA1 LYS 311 HD2 0.00 -0.00 0.08 -0.04 1.69 1.73 3h4jA1 LYS 311 HD3 0.01 0.04 0.03 -0.04 1.68 1.72 3h4jA1 LYS 311 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 3h4jA1 LYS 311 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 3h4jA1 LEU 312 H 0.06 -0.00 -0.86 -0.55 8.37 7.02 3h4jA1 LEU 312 HA 0.06 0.11 0.44 -0.75 4.35 4.20 3h4jA1 LEU 312 HB2 0.07 0.02 0.03 -0.04 1.64 1.72 3h4jA1 LEU 312 HB3 0.06 -0.01 -0.08 -0.04 1.64 1.57 3h4jA1 LEU 312 HG 0.09 0.20 -0.05 -0.04 1.64 1.83 3h4jA1 LEU 312 HD13 0.08 -0.04 -0.05 -0.04 0.93 0.88 3h4jA1 LEU 312 HD23 0.05 0.00 -0.10 -0.04 0.89 0.81 3h4jA1 GLY 313 H 0.08 0.18 -0.19 -0.55 8.43 7.97 3h4jA1 GLY 313 HA2 0.18 0.34 0.39 -0.51 4.01 4.41 3h4jA1 GLY 313 HA3 0.10 -0.00 0.21 -0.51 4.01 3.81 3h4jA1 GLU 314 H 0.06 0.21 -0.43 -0.55 8.60 7.90 3h4jA1 GLU 314 HA 0.04 -0.00 0.23 -0.75 4.29 3.81 3h4jA1 GLU 314 HB2 0.05 0.09 -0.04 -0.04 2.09 2.14 3h4jA1 GLU 314 HB3 0.04 0.01 0.00 -0.04 1.99 2.00 3h4jA1 GLU 314 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 3h4jA1 GLU 314 HG3 0.04 0.17 0.04 -0.04 2.34 2.55 3h4jA1 ALA 315 H 0.08 0.30 -0.68 -0.55 8.40 7.55 3h4jA1 ALA 315 HA 0.05 0.17 0.93 -0.75 4.34 4.74 3h4jA1 ALA 315 HB3 0.06 -0.00 0.02 -0.04 1.41 1.45 3h4jA1 MET 316 H 0.12 0.24 0.13 -0.55 8.47 8.41 3h4jA1 MET 316 HA 0.14 0.02 0.44 -0.75 4.52 4.37 3h4jA1 MET 316 HB2 0.29 0.01 0.06 -0.04 2.15 2.47 3h4jA1 MET 316 HB3 0.82 -0.06 -0.07 -0.04 2.03 2.69 3h4jA1 MET 316 HG2 0.10 0.01 -0.01 -0.04 2.63 2.68 3h4jA1 MET 316 HG3 0.07 0.03 0.04 -0.04 2.56 2.66 3h4jA1 MET 316 HE3 -0.14 0.01 -0.00 -0.04 2.10 1.94 3h4jA1 GLY 317 H 0.23 0.20 -0.03 -0.55 8.43 8.28 3h4jA1 GLY 317 HA2 0.01 0.18 0.23 -0.51 4.01 3.92 3h4jA1 GLY 317 HA3 -0.22 0.08 0.87 -0.51 4.01 4.23 3h4jA1 PHE 318 H -0.49 0.14 0.08 -0.55 8.34 7.51 3h4jA1 PHE 318 HA 0.14 0.01 0.30 -0.75 4.62 4.31 3h4jA1 PHE 318 HB2 0.13 0.15 -0.05 -0.04 3.15 3.34 3h4jA1 PHE 318 HB3 0.48 -0.09 0.09 -0.04 3.06 3.50 3h4jA1 PHE 318 HD2 0.39 0.00 -0.36 -0.04 7.28 7.27 3h4jA1 PHE 318 HE2 0.08 0.00 -0.12 -0.04 7.38 7.29 3h4jA1 PHE 318 HZ 0.03 0.04 -0.06 -0.04 7.32 7.29 3h4jA1 SER 319 H 0.49 0.18 0.17 -0.55 8.46 8.74 3h4jA1 SER 319 HA 0.14 0.25 0.67 -0.75 4.49 4.80 3h4jA1 SER 319 HB2 0.11 -0.12 0.14 -0.04 3.95 4.04 3h4jA1 SER 319 HB3 0.11 0.21 -0.10 -0.04 3.93 4.11 3h4jA1 GLU 320 H 0.09 0.21 0.18 -0.55 8.60 8.53 3h4jA1 GLU 320 HA 0.07 0.19 0.51 -0.75 4.29 4.31 3h4jA1 GLU 320 HB2 0.05 -0.07 0.21 -0.04 2.09 2.24 3h4jA1 GLU 320 HB3 0.05 0.05 0.05 -0.04 1.99 2.09 3h4jA1 GLU 320 HG2 0.06 0.11 0.06 -0.04 2.34 2.53 3h4jA1 GLU 320 HG3 0.06 -0.00 0.13 -0.04 2.34 2.48 3h4jA1 ASP 321 H 0.07 0.15 0.07 -0.55 8.40 8.14 3h4jA1 ASP 321 HA 0.04 0.13 0.46 -0.75 4.63 4.51 3h4jA1 ASP 321 HB2 0.05 0.09 0.00 -0.04 2.71 2.81 3h4jA1 ASP 321 HB3 0.05 0.06 0.12 -0.04 2.70 2.88 3h4jA1 TYR 322 H 0.20 0.08 -0.18 -0.55 8.29 7.84 3h4jA1 TYR 322 HA 0.01 0.10 0.37 -0.75 4.56 4.29 3h4jA1 TYR 322 HB2 0.04 0.04 0.06 -0.04 3.06 3.15 3h4jA1 TYR 322 HB3 0.07 -0.08 0.01 -0.04 2.98 2.94 3h4jA1 TYR 322 HD2 0.12 -0.10 0.02 -0.04 7.15 7.15 3h4jA1 TYR 322 HE2 0.47 0.03 -0.01 -0.04 6.85 7.30 3h4jA1 ILE 323 H 0.04 0.16 -0.79 -0.55 8.25 7.11 3h4jA1 ILE 323 HA -0.28 0.08 0.62 -0.75 4.18 3.84 3h4jA1 ILE 323 HB 0.01 0.18 0.36 -0.04 1.89 2.40 3h4jA1 ILE 323 HG12 -0.18 -0.06 0.01 -0.04 1.49 1.23 3h4jA1 ILE 323 HG13 -0.01 -0.07 0.05 -0.04 1.21 1.14 3h4jA1 ILE 323 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3h4jA1 ILE 323 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 3h4jA1 VAL 324 H -0.01 0.71 0.23 -0.55 8.24 8.62 3h4jA1 VAL 324 HA -0.05 0.03 0.42 -0.75 4.13 3.78 3h4jA1 VAL 324 HB -0.00 0.03 0.15 -0.04 2.12 2.26 3h4jA1 VAL 324 HG13 -0.02 -0.01 0.10 -0.04 0.97 1.00 3h4jA1 VAL 324 HG23 0.01 0.10 0.10 -0.04 0.95 1.13 3h4jA1 GLU 325 H -0.06 0.19 -0.84 -0.55 8.60 7.35 3h4jA1 GLU 325 HA -0.03 0.03 0.51 -0.75 4.29 4.04 3h4jA1 GLU 325 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 3h4jA1 GLU 325 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 3h4jA1 GLU 325 HG2 0.03 0.08 -0.12 -0.04 2.34 2.30 3h4jA1 GLU 325 HG3 0.09 -0.09 -0.11 -0.04 2.34 2.19 3h4jA1 ALA 326 H -0.18 0.41 -0.17 -0.55 8.40 7.92 3h4jA1 ALA 326 HA -0.13 0.07 0.52 -0.75 4.34 4.04 3h4jA1 ALA 326 HB3 -0.23 0.00 0.16 -0.04 1.41 1.30 3h4jA1 LEU 327 H -0.11 0.15 -0.99 -0.55 8.37 6.87 3h4jA1 LEU 327 HA -0.20 0.04 0.49 -0.75 4.35 3.92 3h4jA1 LEU 327 HB2 -0.10 -0.09 0.13 -0.04 1.64 1.54 3h4jA1 LEU 327 HB3 -0.09 0.19 0.22 -0.04 1.64 1.92 3h4jA1 LEU 327 HG -0.17 -0.05 0.06 -0.04 1.64 1.44 3h4jA1 LEU 327 HD13 -0.05 -0.01 0.10 -0.04 0.93 0.93 3h4jA1 LEU 327 HD23 -0.10 -0.02 -0.31 -0.04 0.89 0.42 3h4jA1 ARG 328 H -0.08 0.23 -0.01 -0.55 8.46 8.05 3h4jA1 ARG 328 HA -0.09 0.07 0.41 -0.75 4.34 3.98 3h4jA1 ARG 328 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 3h4jA1 ARG 328 HB3 -0.05 -0.03 0.09 -0.04 1.80 1.77 3h4jA1 ARG 328 HG2 -0.05 -0.02 0.02 -0.04 1.67 1.58 3h4jA1 ARG 328 HG3 -0.05 0.11 0.13 -0.04 1.67 1.82 3h4jA1 ARG 328 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 3h4jA1 ARG 328 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 3h4jA1 SER 329 H -0.09 0.20 -0.43 -0.55 8.46 7.59 3h4jA1 SER 329 HA -0.06 -0.03 0.47 -0.75 4.49 4.11 3h4jA1 SER 329 HB2 -0.07 0.01 0.10 -0.04 3.95 3.95 3h4jA1 SER 329 HB3 -0.05 -0.03 0.09 -0.04 3.93 3.89 3h4jA1 ASP 330 H -0.07 0.24 0.28 -0.55 8.40 8.30 3h4jA1 ASP 330 HA -0.12 0.12 0.24 -0.75 4.63 4.11 3h4jA1 ASP 330 HB2 -0.05 -0.09 0.06 -0.04 2.71 2.59 3h4jA1 ASP 330 HB3 -0.06 -0.03 0.05 -0.04 2.70 2.61 3h4jA1 GLU 331 H -0.06 0.01 -0.15 -0.55 8.60 7.85 3h4jA1 GLU 331 HA -0.05 -0.06 0.37 -0.75 4.29 3.79 3h4jA1 GLU 331 HB2 -0.05 0.03 -0.03 -0.04 2.09 2.00 3h4jA1 GLU 331 HB3 -0.04 0.03 -0.00 -0.04 1.99 1.94 3h4jA1 GLU 331 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 3h4jA1 GLU 331 HG3 -0.05 -0.12 0.05 -0.04 2.34 2.19 3h4jA1 ASN 332 H -0.06 0.05 0.19 -0.55 8.53 8.17 3h4jA1 ASN 332 HA -0.08 -0.03 0.42 -0.75 4.76 4.31 3h4jA1 ASN 332 HB2 -0.04 -0.00 0.19 -0.04 2.88 2.98 3h4jA1 ASN 332 HB3 -0.04 -0.01 0.21 -0.04 2.79 2.91 3h4jA1 ASN 332 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.89 3h4jA1 ASN 332 HD22 -0.03 0.08 0.10 -0.04 7.74 7.85 3h4jA1 ASN 333 H -0.11 0.09 0.31 -0.55 8.53 8.28 3h4jA1 ASN 333 HA -0.08 0.17 0.39 -0.75 4.76 4.49 3h4jA1 ASN 333 HB2 -0.13 -0.07 0.37 -0.04 2.88 3.01 3h4jA1 ASN 333 HB3 -0.13 -1.00 0.47 -0.04 2.79 2.10 3h4jA1 ASN 333 HD21 -0.10 -0.02 0.08 -0.04 7.03 6.94 3h4jA1 ASN 333 HD22 -0.09 -0.01 0.07 -0.04 7.74 7.67 3h4jA1 GLU 334 H -0.12 -0.19 0.33 -0.55 8.60 8.08 3h4jA1 GLU 334 HA -0.07 0.18 0.40 -0.75 4.29 4.05 3h4jA1 GLU 334 HB2 -0.06 0.07 0.19 -0.04 2.09 2.25 3h4jA1 GLU 334 HB3 -0.06 0.14 -0.13 -0.04 1.99 1.89 3h4jA1 GLU 334 HG2 -0.08 0.01 -0.05 -0.04 2.34 2.18 3h4jA1 GLU 334 HG3 -0.15 -0.06 -0.20 -0.04 2.34 1.89 3h4jA1 VAL 335 H -0.11 -0.33 0.36 -0.55 8.24 7.61 3h4jA1 VAL 335 HA -0.14 0.29 0.79 -0.75 4.13 4.33 3h4jA1 VAL 335 HB -0.19 0.04 0.08 -0.04 2.12 2.01 3h4jA1 VAL 335 HG13 -0.18 0.01 -0.02 -0.04 0.97 0.74 3h4jA1 VAL 335 HG23 -0.37 0.02 -0.12 -0.04 0.95 0.44 3h4jA1 LYS 336 H -0.11 -0.06 0.27 -0.55 8.42 7.97 3h4jA1 LYS 336 HA -0.03 0.15 0.54 -0.75 4.32 4.22 3h4jA1 LYS 336 HB2 -0.14 -0.13 0.23 -0.04 1.87 1.78 3h4jA1 LYS 336 HB3 -0.20 0.08 0.06 -0.04 1.79 1.68 3h4jA1 LYS 336 HG2 -0.23 0.08 0.07 -0.04 1.46 1.35 3h4jA1 LYS 336 HG3 -0.36 0.22 0.11 -0.04 1.46 1.40 3h4jA1 LYS 336 HD2 -1.16 -0.02 0.10 -0.04 1.69 0.58 3h4jA1 LYS 336 HD3 -0.24 -0.11 0.07 -0.04 1.68 1.36 3h4jA1 LYS 336 HE2 -0.38 -0.07 0.07 -0.04 2.99 2.56 3h4jA1 LYS 336 HE3 -0.30 -0.01 0.11 -0.04 2.99 2.75 3h4jA1 GLU 337 H -0.02 0.01 -0.30 -0.55 8.60 7.74 3h4jA1 GLU 337 HA 0.09 0.14 0.47 -0.75 4.29 4.24 3h4jA1 GLU 337 HB2 0.04 0.13 -0.00 -0.04 2.09 2.21 3h4jA1 GLU 337 HB3 0.00 0.05 -0.08 -0.04 1.99 1.93 3h4jA1 GLU 337 HG2 -0.04 -0.28 -0.28 -0.04 2.34 1.70 3h4jA1 GLU 337 HG3 -0.01 0.07 -0.41 -0.04 2.34 1.94 3h4jA1 ALA 338 H 0.04 0.10 -0.76 -0.55 8.40 7.23 3h4jA1 ALA 338 HA 0.06 0.16 0.44 -0.75 4.34 4.25 3h4jA1 ALA 338 HB3 0.00 0.09 0.04 -0.04 1.41 1.51 3h4jA1 TYR 339 H 0.25 0.21 -0.44 -0.55 8.29 7.75 3h4jA1 TYR 339 HA 0.08 0.02 0.44 -0.75 4.56 4.35 3h4jA1 TYR 339 HB2 0.19 0.00 0.10 -0.04 3.06 3.31 3h4jA1 TYR 339 HB3 0.28 0.16 0.14 -0.04 2.98 3.52 3h4jA1 TYR 339 HD2 -0.11 0.07 -0.14 -0.04 7.15 6.93 3h4jA1 TYR 339 HE2 -0.19 -0.03 -0.10 -0.04 6.85 6.49 3h4jA1 ASN 340 H 0.31 0.30 -0.12 -0.55 8.53 8.47 3h4jA1 ASN 340 HA 0.22 0.02 0.26 -0.75 4.76 4.51 3h4jA1 ASN 340 HB2 0.17 0.16 0.10 -0.04 2.88 3.27 3h4jA1 ASN 340 HB3 0.15 0.03 -0.05 -0.04 2.79 2.88 3h4jA1 ASN 340 HD21 0.12 -0.02 0.01 -0.04 7.03 7.09 3h4jA1 ASN 340 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 3h4jA1 LEU 341 H 0.18 0.23 -0.56 -0.55 8.37 7.68 3h4jA1 LEU 341 HA 0.04 0.09 0.50 -0.75 4.35 4.22 3h4jA1 LEU 341 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 3h4jA1 LEU 341 HB3 0.07 -0.01 0.11 -0.04 1.64 1.77 3h4jA1 LEU 341 HG -0.09 -0.05 -0.13 -0.04 1.64 1.34 3h4jA1 LEU 341 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.67 3h4jA1 LEU 341 HD23 0.04 0.12 -0.09 -0.04 0.89 0.92 3h4jA1 LEU 342 H 0.03 0.44 -0.01 -0.55 8.37 8.29 3h4jA1 LEU 342 HA -0.01 0.09 0.35 -0.75 4.35 4.03 3h4jA1 LEU 342 HB2 -0.07 -0.02 0.15 -0.04 1.64 1.66 3h4jA1 LEU 342 HB3 -0.04 -0.09 0.02 -0.04 1.64 1.49 3h4jA1 LEU 342 HG 0.03 0.17 0.17 -0.04 1.64 1.96 3h4jA1 LEU 342 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.79 3h4jA1 LEU 342 HD23 0.02 0.01 0.04 -0.04 0.89 0.93 3h4jA1 HIS 343 H -0.03 0.73 -0.30 -0.55 8.41 8.28 3h4jA1 HIS 343 HA -0.17 -0.06 0.40 -0.75 4.63 4.05 3h4jA1 HIS 343 HB2 -0.35 -0.12 0.02 -0.04 3.26 2.77 3h4jA1 HIS 343 HB3 -0.20 0.27 -0.01 -0.04 3.20 3.21 3h4jA1 HIS 343 HD2 0.03 0.23 0.07 -0.04 6.97 7.25 3h4jA1 HIS 343 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.58 3h4jA1 GLU 344 H -0.09 0.51 -0.11 -0.55 8.60 8.37 3h4jA1 GLU 344 HA -0.54 -0.09 0.39 -0.75 4.29 3.29 3h4jA1 GLU 344 HB2 0.06 0.15 0.24 -0.04 2.09 2.49 3h4jA1 GLU 344 HB3 0.04 0.13 0.17 -0.04 1.99 2.29 3h4jA1 GLU 344 HG2 0.11 0.01 0.01 -0.04 2.34 2.42 3h4jA1 GLU 344 HG3 -0.00 -0.10 0.10 -0.04 2.34 2.29 3h4jA1 ASN 345 H -0.05 0.48 -0.36 -0.55 8.53 8.05 3h4jA1 ASN 345 HA -0.02 0.11 0.52 -0.75 4.76 4.62 3h4jA1 ASN 345 HB2 -0.01 0.08 0.11 -0.04 2.88 3.01 3h4jA1 ASN 345 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.75 3h4jA1 ASN 345 HD21 0.10 -0.00 0.07 -0.04 7.03 7.15 3h4jA1 ASN 345 HD22 0.04 0.05 0.07 -0.04 7.74 7.86 3h4jA1 GLN 346 H -0.10 0.49 -0.11 -0.55 8.47 8.20 3h4jA1 GLN 346 HA -0.05 0.06 0.58 -0.75 4.36 4.19 3h4jA1 GLN 346 HB2 -0.05 0.12 0.16 -0.04 2.15 2.33 3h4jA1 GLN 346 HB3 -0.06 0.02 0.11 -0.04 2.02 2.06 3h4jA1 GLN 346 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 3h4jA1 GLN 346 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 3h4jA1 GLN 346 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.83 3h4jA1 GLN 346 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3h4jA1 VAL 347 H -0.17 0.51 -0.07 -0.55 8.24 7.96 3h4jA1 VAL 347 HA -0.04 0.01 0.54 -0.75 4.13 3.88 3h4jA1 VAL 347 HB -0.08 -0.06 0.06 -0.04 2.12 2.00 3h4jA1 VAL 347 HG13 -0.30 0.14 0.16 -0.04 0.97 0.93 3h4jA1 VAL 347 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.75 3h4jA1 ILE 348 H -0.07 0.60 -0.01 -0.55 8.25 8.22 3h4jA1 ILE 348 HA -0.00 0.05 0.32 -0.75 4.18 3.80 3h4jA1 ILE 348 HB -0.07 -0.03 0.12 -0.04 1.89 1.87 3h4jA1 ILE 348 HG12 -0.05 0.30 0.33 -0.04 1.49 2.03 3h4jA1 ILE 348 HG13 -0.09 0.14 -0.27 -0.04 1.21 0.95 3h4jA1 ILE 348 HG23 -0.00 0.05 0.12 -0.04 0.93 1.05 3h4jA1 ILE 348 HD13 -0.21 -0.00 0.02 -0.04 0.88 0.65 3h4jA1 GLN 349 H -0.06 -0.00 -1.46 -0.55 8.47 6.40 3h4jA1 GLN 349 HA -0.08 0.10 0.57 -0.75 4.36 4.19 3h4jA1 GLN 349 HB2 -0.06 0.23 0.14 -0.04 2.15 2.42 3h4jA1 GLN 349 HB3 -0.05 0.25 0.24 -0.04 2.02 2.42 3h4jA1 GLN 349 HG2 -0.04 -0.04 0.01 -0.04 2.40 2.29 3h4jA1 GLN 349 HG3 -0.04 -0.07 -0.15 -0.04 2.39 2.09 3h4jA1 GLN 349 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 3h4jA1 GLN 349 HE22 -0.05 -0.05 -0.14 -0.04 7.69 7.42 3h4jA1 GLU 350 H -0.03 0.46 0.16 -0.55 8.60 8.64 3h4jA1 GLU 350 HA -0.02 -0.02 0.48 -0.75 4.29 3.98 3h4jA1 GLU 350 HB2 -0.02 0.07 0.21 -0.04 2.09 2.31 3h4jA1 GLU 350 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 3h4jA1 GLU 350 HG2 -0.01 -0.01 0.12 -0.04 2.34 2.39 3h4jA1 GLU 350 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 3h4jA1 LYS 351 H -0.02 0.46 -0.50 -0.55 8.42 7.81 3h4jA1 LYS 351 HA 0.02 -0.04 0.29 -0.75 4.32 3.83 3h4jA1 LYS 351 HB2 0.03 0.08 -0.02 -0.04 1.87 1.92 3h4jA1 LYS 351 HB3 0.08 -0.07 0.13 -0.04 1.79 1.89 3h4jA1 LYS 351 HG2 0.03 -0.10 -0.05 -0.04 1.46 1.31 3h4jA1 LYS 351 HG3 0.01 0.20 -0.06 -0.04 1.46 1.57 3h4jA1 LYS 351 HD2 0.03 -0.09 -0.11 -0.04 1.69 1.48 3h4jA1 LYS 351 HD3 0.03 0.06 -0.11 -0.04 1.68 1.63 3h4jA1 LYS 351 HE2 0.08 -0.08 -0.09 -0.04 2.99 2.86 3h4jA1 LYS 351 HE3 0.04 -0.07 -0.12 -0.04 2.99 2.80 3h4jA1 LEU 352 H -0.05 0.10 -1.18 -0.55 8.37 6.68 3h4jA1 LEU 352 HA -0.21 0.13 0.86 -0.75 4.35 4.38 3h4jA1 LEU 352 HB2 -0.11 -0.02 0.17 -0.04 1.64 1.64 3h4jA1 LEU 352 HB3 -0.19 -0.08 0.02 -0.04 1.64 1.34 3h4jA1 LEU 352 HG -0.15 0.19 -0.10 -0.04 1.64 1.55 3h4jA1 LEU 352 HD13 -0.16 -0.04 0.06 -0.04 0.93 0.75 3h4jA1 LEU 352 HD23 -0.53 -0.02 -0.02 -0.04 0.89 0.29 3h4jA1 GLU 353 H -0.05 0.09 0.12 -0.55 8.60 8.21 3h4jA1 GLU 353 HA -0.04 0.04 0.44 -0.75 4.29 3.98 3h4jA1 GLU 353 HB2 0.02 -0.01 0.04 -0.04 2.09 2.09 3h4jA1 GLU 353 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.05 3h4jA1 GLU 353 HG2 -0.02 0.07 0.29 -0.04 2.34 2.64 3h4jA1 GLU 353 HG3 0.03 -0.11 0.18 -0.04 2.34 2.40 3h4jA1 HIS 354 H 0.08 0.13 -0.03 -0.55 8.41 8.05 3h4jA1 HIS 354 HA -0.02 0.20 0.56 -0.75 4.63 4.62 3h4jA1 HIS 354 HB2 -0.02 -0.05 0.00 -0.04 3.26 3.16 3h4jA1 HIS 354 HB3 -0.02 0.04 0.05 -0.04 3.20 3.23 3h4jA1 HIS 354 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.92 3h4jA1 HIS 354 HE1 -0.01 -0.02 -0.00 -0.04 7.75 7.68