============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TRP 4 1.040 -30.001 -5.921 -6.476 -99.200 -91.000 TRP6 4 1.020 -32.299 -6.138 -6.971 -99.200 -91.000 TYR 14 0.840 -29.771 -18.075 -18.295 -99.200 -91.000 TYR 15 0.840 -32.104 -17.247 -23.574 -99.200 -91.000 TYR 20 0.840 -32.815 2.015 -33.647 -99.200 -91.000 HIS 30 0.900 -18.038 2.536 -18.884 -99.200 -91.000 PHE 42 1.000 -33.570 12.664 -33.418 -99.200 -91.000 PHE 53 1.000 -25.689 23.039 -18.625 -99.200 -91.000 HIS 54 0.900 -23.208 26.783 -12.304 -99.200 -91.000 HIS 63 0.900 -31.604 8.675 -17.286 -99.200 -91.000 HIS 66 0.900 -26.893 2.966 -14.233 -99.200 -91.000 PHE 107 1.000 -32.386 8.684 -36.953 -99.200 -91.000 TYR 130 0.840 -53.581 10.467 -22.801 -99.200 -91.000 PHE 155 1.000 -43.161 11.721 -11.954 -99.200 -91.000 TYR 162 0.840 -47.501 10.182 -14.596 -99.200 -91.000 PHE 192 1.000 -49.896 3.495 -7.827 -99.200 -91.000 PHE 199 1.000 -44.750 -3.217 -10.516 -99.200 -91.000 PHE 216 1.000 -18.733 -1.258 -14.129 -99.200 -91.000 HIS 228 0.900 -32.459 -4.476 -14.670 -99.200 -91.000 HIS 254 0.900 -46.442 -19.170 -19.004 -99.200 -91.000 PHE 255 1.000 -41.739 -18.781 -20.071 -99.200 -91.000 TRP 265 1.040 -44.791 0.714 -1.785 -99.200 -91.000 TRP6 265 1.020 -45.039 1.880 -3.830 -99.200 -91.000 PHE 266 1.000 -48.429 -1.847 -6.137 -99.200 -91.000 HIS 286 0.900 -40.798 -22.420 -28.662 -99.200 -91.000 TRP 287 1.040 -47.801 -23.629 -29.849 -99.200 -91.000 TRP6 287 1.020 -50.006 -23.323 -29.060 -99.200 -91.000 PHE 290 1.000 -47.182 -18.635 -23.728 -99.200 -91.000 TRP 295 1.040 -58.213 -5.759 -14.377 -99.200 -91.000 TRP6 295 1.020 -60.040 -5.518 -12.899 -99.200 -91.000 HIS 298 0.900 -64.776 3.259 -11.926 -99.200 -91.000 PHE 323 1.000 -64.407 -5.436 -8.615 -99.200 -91.000 HIS 346 0.900 -73.700 -2.514 -21.748 -99.200 -91.000 PHE 349 1.000 -80.574 2.312 -15.974 -99.200 -91.000 TYR 355 0.840 -62.228 -0.711 -12.693 -99.200 -91.000 HIS 371 0.900 -72.345 -18.490 -32.270 -99.200 -91.000 HIS 385 0.900 -76.699 -25.329 -27.497 -99.200 -91.000 HIS 387 0.900 -76.965 -24.110 -31.705 -99.200 -91.000 HIS 391 0.900 -66.962 -23.467 -34.988 -99.200 -91.000 HIS 399 0.900 -76.395 -7.258 -22.646 -99.200 -91.000 TRP 400 1.040 -78.587 -7.385 -15.115 -99.200 -91.000 TRP6 400 1.020 -76.651 -8.710 -14.884 -99.200 -91.000 HIS 412 0.900 -82.315 -13.522 -13.398 -99.200 -91.000 HIS 418 0.900 -74.267 -11.165 -24.769 -99.200 -91.000 HIS 423 0.900 -62.384 -25.139 -36.618 -99.200 -91.000 HIS 434 0.900 -63.989 -24.194 -4.077 -99.200 -91.000 TRP 451 1.040 -55.943 -28.769 -18.365 -99.200 -91.000 TRP6 451 1.020 -57.547 -29.154 -20.054 -99.200 -91.000 HIS 464 0.900 -75.747 -9.952 -0.772 -99.200 -91.000 TYR 469 0.840 -60.891 -9.705 -10.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h42B1 SER 153 HA -0.02 -0.08 0.12 -0.75 4.49 3.76 3h42B1 SER 153 HB2 -0.02 -0.01 0.04 -0.04 3.95 3.92 3h42B1 SER 153 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.87 3h42B1 ILE 154 H 0.01 0.23 0.07 -0.55 8.25 8.00 3h42B1 ILE 154 HA -0.03 0.24 0.95 -0.75 4.18 4.59 3h42B1 ILE 154 HB 0.00 -0.05 0.09 -0.04 1.89 1.90 3h42B1 ILE 154 HG12 -0.00 -0.08 -0.12 -0.04 1.49 1.25 3h42B1 ILE 154 HG13 -0.00 0.03 -0.03 -0.04 1.21 1.17 3h42B1 ILE 154 HG23 -0.03 0.05 -0.13 -0.04 0.93 0.78 3h42B1 ILE 154 HD13 -0.02 0.06 -0.06 -0.04 0.88 0.82 3h42B1 PRO 155 HA 0.04 0.01 0.44 -0.51 4.44 4.42 3h42B1 PRO 155 HB2 -0.14 -0.09 0.10 -0.04 2.28 2.11 3h42B1 PRO 155 HB3 -0.06 -0.05 0.16 -0.04 2.02 2.03 3h42B1 PRO 155 HG2 -0.07 0.15 0.10 -0.04 2.03 2.16 3h42B1 PRO 155 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 3h42B1 PRO 155 HD2 -0.06 0.16 0.20 -0.04 3.68 3.94 3h42B1 PRO 155 HD3 -0.05 0.32 0.21 -0.04 3.65 4.09 3h42B1 TRP 156 H 0.27 0.12 0.24 -0.55 7.97 8.05 3h42B1 TRP 156 HA -0.02 0.17 0.31 -0.75 4.62 4.34 3h42B1 TRP 156 HB2 -0.02 0.06 0.13 -0.04 3.23 3.36 3h42B1 TRP 156 HB3 -0.01 0.01 0.20 -0.04 3.23 3.38 3h42B1 TRP 156 HD1 -0.00 -0.01 0.16 -0.04 7.22 7.33 3h42B1 TRP 156 HE1 0.00 0.32 0.13 -0.04 10.20 10.60 3h42B1 TRP 156 HE3 -0.04 0.09 -0.18 -0.04 7.59 7.41 3h42B1 TRP 156 HZ2 -0.04 0.06 0.08 -0.04 7.44 7.49 3h42B1 TRP 156 HZ3 -0.07 0.13 -0.16 -0.04 7.13 7.00 3h42B1 TRP 156 HH2 -0.09 0.04 -0.22 -0.04 7.19 6.88 3h42B1 ASN 157 H -1.11 0.02 -0.24 -0.55 8.53 6.65 3h42B1 ASN 157 HA -1.37 0.10 0.40 -0.75 4.76 3.14 3h42B1 ASN 157 HB2 -0.76 0.09 -0.01 -0.04 2.88 2.16 3h42B1 ASN 157 HB3 -1.90 -0.04 0.03 -0.04 2.79 0.83 3h42B1 ASN 157 HD21 -0.09 0.11 -0.02 -0.04 7.03 6.98 3h42B1 ASN 157 HD22 0.44 0.07 -0.16 -0.04 7.74 8.05 3h42B1 LEU 158 H -0.27 0.12 -0.22 -0.55 8.37 7.46 3h42B1 LEU 158 HA -0.12 0.12 0.53 -0.75 4.35 4.13 3h42B1 LEU 158 HB2 -0.10 0.03 0.06 -0.04 1.64 1.59 3h42B1 LEU 158 HB3 -0.10 0.09 -0.03 -0.04 1.64 1.56 3h42B1 LEU 158 HG -0.12 -0.19 0.00 -0.04 1.64 1.29 3h42B1 LEU 158 HD13 -0.08 0.04 -0.11 -0.04 0.93 0.74 3h42B1 LEU 158 HD23 -0.11 0.03 -0.17 -0.04 0.89 0.59 3h42B1 GLU 159 H -0.09 0.37 -0.19 -0.55 8.60 8.14 3h42B1 GLU 159 HA -0.06 0.10 0.50 -0.75 4.29 4.07 3h42B1 GLU 159 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 3h42B1 GLU 159 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 3h42B1 GLU 159 HG2 0.03 0.10 -0.47 -0.04 2.34 1.96 3h42B1 GLU 159 HG3 0.03 -0.05 -0.03 -0.04 2.34 2.25 3h42B1 ARG 160 H -0.11 0.15 -0.35 -0.55 8.46 7.60 3h42B1 ARG 160 HA 0.04 0.05 0.25 -0.75 4.34 3.91 3h42B1 ARG 160 HB2 0.16 0.04 0.13 -0.04 1.90 2.19 3h42B1 ARG 160 HB3 -0.17 0.03 0.13 -0.04 1.80 1.75 3h42B1 ARG 160 HG2 0.25 -0.14 -0.06 -0.04 1.67 1.68 3h42B1 ARG 160 HG3 0.04 0.10 -0.15 -0.04 1.67 1.63 3h42B1 ARG 160 HD2 0.11 -0.06 -0.03 -0.04 3.22 3.20 3h42B1 ARG 160 HD3 0.08 0.09 0.06 -0.04 3.22 3.41 3h42B1 ILE 161 H -0.12 0.25 -0.20 -0.55 8.25 7.63 3h42B1 ILE 161 HA -0.05 0.27 0.69 -0.75 4.18 4.34 3h42B1 ILE 161 HB -0.06 -0.13 0.03 -0.04 1.89 1.69 3h42B1 ILE 161 HG12 -0.10 0.09 0.12 -0.04 1.49 1.56 3h42B1 ILE 161 HG13 -0.13 0.10 -0.25 -0.04 1.21 0.89 3h42B1 ILE 161 HG23 -0.08 0.03 -0.01 -0.04 0.93 0.83 3h42B1 ILE 161 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.75 3h42B1 THR 162 H -0.11 0.20 -0.57 -0.55 8.28 7.26 3h42B1 THR 162 HA -0.27 0.08 0.75 -0.75 4.39 4.19 3h42B1 THR 162 HB -0.13 0.07 0.20 -0.04 4.32 4.42 3h42B1 THR 162 HG23 -0.32 0.01 -0.11 -0.04 1.22 0.76 3h42B1 PRO 163 HA 0.02 0.09 0.38 -0.51 4.44 4.42 3h42B1 PRO 163 HB2 0.08 -0.14 -0.03 -0.04 2.28 2.15 3h42B1 PRO 163 HB3 0.06 0.12 0.06 -0.04 2.02 2.23 3h42B1 PRO 163 HG2 0.14 -0.11 -0.25 -0.04 2.03 1.77 3h42B1 PRO 163 HG3 0.07 0.35 -0.16 -0.04 2.03 2.25 3h42B1 PRO 163 HD2 -0.27 -0.02 0.15 -0.04 3.68 3.49 3h42B1 PRO 163 HD3 -0.08 0.31 0.31 -0.04 3.65 4.15 3h42B1 PRO 164 HA 0.05 0.07 0.45 -0.51 4.44 4.50 3h42B1 PRO 164 HB2 0.05 -0.05 0.13 -0.04 2.28 2.38 3h42B1 PRO 164 HB3 0.04 -0.03 0.09 -0.04 2.02 2.09 3h42B1 PRO 164 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 3h42B1 PRO 164 HG3 0.04 0.04 0.09 -0.04 2.03 2.16 3h42B1 PRO 164 HD2 0.06 0.11 0.18 -0.04 3.68 3.99 3h42B1 PRO 164 HD3 0.04 0.19 0.19 -0.04 3.65 4.03 3h42B1 ARG 165 H 0.08 0.14 -0.07 -0.55 8.46 8.05 3h42B1 ARG 165 HA 0.06 0.10 0.67 -0.75 4.34 4.43 3h42B1 ARG 165 HB2 0.06 -0.07 0.13 -0.04 1.90 1.98 3h42B1 ARG 165 HB3 0.06 0.07 0.25 -0.04 1.80 2.13 3h42B1 ARG 165 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 3h42B1 ARG 165 HG3 0.03 -0.03 0.04 -0.04 1.67 1.66 3h42B1 ARG 165 HD2 0.01 0.06 -0.07 -0.04 3.22 3.18 3h42B1 ARG 165 HD3 0.03 0.07 -0.05 -0.04 3.22 3.23 3h42B1 TYR 166 H 0.16 0.33 -0.05 -0.55 8.29 8.18 3h42B1 TYR 166 HA 0.03 0.26 0.58 -0.75 4.56 4.67 3h42B1 TYR 166 HB2 0.04 0.17 -0.18 -0.04 3.06 3.04 3h42B1 TYR 166 HB3 0.03 -0.02 0.02 -0.04 2.98 2.97 3h42B1 TYR 166 HD2 0.08 0.01 -0.04 -0.04 7.15 7.15 3h42B1 TYR 166 HE2 0.16 -0.01 -0.07 -0.04 6.85 6.90 3h42B1 TYR 171 HA -0.07 -0.05 0.08 -0.75 4.56 3.76 3h42B1 TYR 171 HB2 -0.06 -0.01 -0.02 -0.04 3.06 2.94 3h42B1 TYR 171 HB3 -0.01 0.04 0.01 -0.04 2.98 2.97 3h42B1 TYR 171 HD2 -0.06 -0.00 -0.03 -0.04 7.15 7.02 3h42B1 TYR 171 HE2 0.16 0.06 -0.10 -0.04 6.85 6.93 3h42B1 LEU 179 HA 0.00 -0.08 0.23 -0.75 4.35 3.75 3h42B1 LEU 179 HB2 0.00 -0.03 0.16 -0.04 1.64 1.74 3h42B1 LEU 179 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 3h42B1 LEU 179 HG 0.01 -0.08 0.06 -0.04 1.64 1.59 3h42B1 LEU 179 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 3h42B1 LEU 179 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 3h42B1 VAL 180 H -0.01 0.14 0.16 -0.55 8.24 7.98 3h42B1 VAL 180 HA 0.01 0.34 0.91 -0.75 4.13 4.64 3h42B1 VAL 180 HB 0.00 0.02 -0.11 -0.04 2.12 2.00 3h42B1 VAL 180 HG13 -0.01 0.03 0.08 -0.04 0.97 1.02 3h42B1 VAL 180 HG23 0.00 -0.02 -0.28 -0.04 0.95 0.62 3h42B1 GLU 181 H 0.02 0.52 0.32 -0.55 8.60 8.91 3h42B1 GLU 181 HA -0.06 0.25 0.99 -0.75 4.29 4.71 3h42B1 GLU 181 HB2 -0.01 0.10 -0.04 -0.04 2.09 2.10 3h42B1 GLU 181 HB3 0.03 -0.08 0.02 -0.04 1.99 1.92 3h42B1 GLU 181 HG2 -0.43 -0.12 -0.18 -0.04 2.34 1.58 3h42B1 GLU 181 HG3 -0.20 0.04 -0.12 -0.04 2.34 2.02 3h42B1 VAL 182 H -0.09 0.61 0.28 -0.55 8.24 8.49 3h42B1 VAL 182 HA 0.04 0.25 1.14 -0.75 4.13 4.80 3h42B1 VAL 182 HB -0.05 0.00 0.13 -0.04 2.12 2.15 3h42B1 VAL 182 HG13 -0.01 -0.04 -0.23 -0.04 0.97 0.64 3h42B1 VAL 182 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 3h42B1 TYR 183 H 0.24 0.89 0.44 -0.55 8.29 9.31 3h42B1 TYR 183 HA 0.00 0.27 1.08 -0.75 4.56 5.16 3h42B1 TYR 183 HB2 -0.01 -0.01 0.18 -0.04 3.06 3.19 3h42B1 TYR 183 HB3 -0.00 -0.08 -0.03 -0.04 2.98 2.83 3h42B1 TYR 183 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 3h42B1 TYR 183 HE2 0.08 0.02 -0.11 -0.04 6.85 6.80 3h42B1 LEU 184 H 0.05 0.61 0.35 -0.55 8.37 8.84 3h42B1 LEU 184 HA 0.03 0.24 0.97 -0.75 4.35 4.84 3h42B1 LEU 184 HB2 -0.01 0.07 -0.10 -0.04 1.64 1.56 3h42B1 LEU 184 HB3 0.00 -0.05 0.08 -0.04 1.64 1.64 3h42B1 LEU 184 HG 0.02 -0.07 -0.38 -0.04 1.64 1.17 3h42B1 LEU 184 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3h42B1 LEU 184 HD23 -0.02 -0.03 -0.13 -0.04 0.89 0.67 3h42B1 LEU 185 H 0.03 0.61 0.20 -0.55 8.37 8.67 3h42B1 LEU 185 HA 0.02 0.25 1.01 -0.75 4.35 4.88 3h42B1 LEU 185 HB2 0.01 0.05 0.18 -0.04 1.64 1.84 3h42B1 LEU 185 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.49 3h42B1 LEU 185 HG -0.07 -0.01 -0.10 -0.04 1.64 1.43 3h42B1 LEU 185 HD13 0.00 -0.01 -0.29 -0.04 0.93 0.59 3h42B1 LEU 185 HD23 -0.07 -0.02 -0.14 -0.04 0.89 0.62 3h42B1 ASP 186 H 0.04 0.64 0.20 -0.55 8.40 8.74 3h42B1 ASP 186 HA 0.07 0.08 0.52 -0.75 4.63 4.55 3h42B1 ASP 186 HB2 0.06 0.08 -0.47 -0.04 2.71 2.34 3h42B1 ASP 186 HB3 0.06 0.10 -0.02 -0.04 2.70 2.80 3h42B1 THR 187 H 0.12 0.04 0.08 -0.55 8.28 7.97 3h42B1 THR 187 HA 0.03 0.28 0.61 -0.75 4.39 4.56 3h42B1 THR 187 HB 0.04 0.15 0.21 -0.04 4.32 4.68 3h42B1 THR 187 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 3h42B1 SER 188 H 0.02 0.11 0.11 -0.55 8.46 8.16 3h42B1 SER 188 HA 0.02 0.12 0.45 -0.75 4.49 4.32 3h42B1 SER 188 HB2 0.02 0.06 0.01 -0.04 3.95 3.99 3h42B1 SER 188 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 3h42B1 ILE 189 H 0.01 0.21 0.09 -0.55 8.25 8.02 3h42B1 ILE 189 HA 0.01 0.16 0.83 -0.75 4.18 4.42 3h42B1 ILE 189 HB -0.02 -0.01 -0.19 -0.04 1.89 1.64 3h42B1 ILE 189 HG12 0.00 -0.00 -0.08 -0.04 1.49 1.37 3h42B1 ILE 189 HG13 -0.00 -0.09 -0.35 -0.04 1.21 0.72 3h42B1 ILE 189 HG23 -0.01 0.00 -0.43 -0.04 0.93 0.46 3h42B1 ILE 189 HD13 -0.02 0.04 -0.25 -0.04 0.88 0.61 3h42B1 GLN 190 H -0.01 0.18 -0.00 -0.55 8.47 8.10 3h42B1 GLN 190 HA 0.01 0.15 0.76 -0.75 4.36 4.54 3h42B1 GLN 190 HB2 0.02 0.01 0.01 -0.04 2.15 2.14 3h42B1 GLN 190 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 3h42B1 GLN 190 HG2 0.06 0.09 -0.08 -0.04 2.40 2.43 3h42B1 GLN 190 HG3 0.06 -0.13 -0.13 -0.04 2.39 2.16 3h42B1 GLN 190 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 3h42B1 GLN 190 HE22 0.02 0.05 -0.03 -0.04 7.69 7.68 3h42B1 SER 191 H 0.01 0.28 0.01 -0.55 8.46 8.21 3h42B1 SER 191 HA 0.00 0.13 0.16 -0.75 4.49 4.03 3h42B1 SER 191 HB2 -0.00 0.15 0.07 -0.04 3.95 4.13 3h42B1 SER 191 HB3 -0.00 0.00 -0.05 -0.04 3.93 3.83 3h42B1 ASP 192 H 0.01 -0.02 -0.36 -0.55 8.40 7.50 3h42B1 ASP 192 HA -0.00 0.18 0.61 -0.75 4.63 4.66 3h42B1 ASP 192 HB2 0.00 -0.06 -0.03 -0.04 2.71 2.59 3h42B1 ASP 192 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 3h42B1 HIS 193 H 0.08 0.30 -0.38 -0.55 8.41 7.87 3h42B1 HIS 193 HA -0.06 0.01 0.41 -0.75 4.63 4.24 3h42B1 HIS 193 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 3h42B1 HIS 193 HB3 -0.08 -0.02 0.03 -0.04 3.20 3.08 3h42B1 HIS 193 HD2 -0.11 0.09 -0.11 -0.04 6.97 6.79 3h42B1 HIS 193 HE1 -0.61 0.03 -0.07 -0.04 7.75 7.06 3h42B1 ARG 194 H -0.63 0.80 0.43 -0.55 8.46 8.51 3h42B1 ARG 194 HA -0.05 0.10 0.28 -0.75 4.34 3.92 3h42B1 ARG 194 HB2 -0.19 0.03 0.20 -0.04 1.90 1.91 3h42B1 ARG 194 HB3 -0.12 -0.03 0.16 -0.04 1.80 1.77 3h42B1 ARG 194 HG2 -0.02 0.03 0.13 -0.04 1.67 1.77 3h42B1 ARG 194 HG3 -0.04 -0.04 0.05 -0.04 1.67 1.60 3h42B1 ARG 194 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 3h42B1 ARG 194 HD3 0.04 -0.01 -0.13 -0.04 3.22 3.08 3h42B1 GLU 195 H 0.58 0.02 -0.34 -0.55 8.60 8.32 3h42B1 GLU 195 HA 0.09 0.04 0.52 -0.75 4.29 4.18 3h42B1 GLU 195 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.05 3h42B1 GLU 195 HB3 -0.05 0.02 0.02 -0.04 1.99 1.95 3h42B1 GLU 195 HG2 0.10 0.06 -0.02 -0.04 2.34 2.44 3h42B1 GLU 195 HG3 -0.22 -0.02 -0.00 -0.04 2.34 2.05 3h42B1 ILE 196 H 0.07 0.28 -0.22 -0.55 8.25 7.83 3h42B1 ILE 196 HA -0.01 0.36 0.87 -0.75 4.18 4.64 3h42B1 ILE 196 HB -0.03 -0.01 -0.05 -0.04 1.89 1.75 3h42B1 ILE 196 HG12 0.01 -0.14 -0.07 -0.04 1.49 1.25 3h42B1 ILE 196 HG13 0.00 0.13 -0.23 -0.04 1.21 1.08 3h42B1 ILE 196 HG23 -0.07 -0.02 -0.46 -0.04 0.93 0.33 3h42B1 ILE 196 HD13 -0.05 0.02 -0.17 -0.04 0.88 0.65 3h42B1 GLU 197 H 0.02 0.29 -0.02 -0.55 8.60 8.34 3h42B1 GLU 197 HA -0.00 0.18 0.37 -0.75 4.29 4.09 3h42B1 GLU 197 HB2 -0.01 0.09 -0.21 -0.04 2.09 1.93 3h42B1 GLU 197 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3h42B1 GLU 197 HG2 -0.01 0.03 -0.18 -0.04 2.34 2.14 3h42B1 GLU 197 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.35 3h42B1 GLY 198 H -0.01 0.14 0.22 -0.55 8.43 8.24 3h42B1 GLY 198 HA2 -0.01 -0.05 0.36 -0.51 4.01 3.80 3h42B1 GLY 198 HA3 -0.01 0.09 0.43 -0.51 4.01 4.01 3h42B1 ARG 199 H -0.02 0.41 -0.39 -0.55 8.46 7.91 3h42B1 ARG 199 HA -0.02 0.18 0.93 -0.75 4.34 4.67 3h42B1 ARG 199 HB2 -0.02 0.00 -0.02 -0.04 1.90 1.81 3h42B1 ARG 199 HB3 -0.03 0.22 -0.04 -0.04 1.80 1.91 3h42B1 ARG 199 HG2 -0.01 0.03 -0.24 -0.04 1.67 1.40 3h42B1 ARG 199 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3h42B1 ARG 199 HD2 -0.02 0.09 -0.14 -0.04 3.22 3.11 3h42B1 ARG 199 HD3 -0.01 -0.10 -0.07 -0.04 3.22 2.99 3h42B1 VAL 200 H -0.02 0.17 0.14 -0.55 8.24 7.98 3h42B1 VAL 200 HA -0.05 0.34 1.17 -0.75 4.13 4.83 3h42B1 VAL 200 HB -0.04 -0.05 -0.14 -0.04 2.12 1.86 3h42B1 VAL 200 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 3h42B1 VAL 200 HG23 -0.02 -0.02 -0.09 -0.04 0.95 0.78 3h42B1 MET 201 H -0.05 0.83 0.35 -0.55 8.47 9.06 3h42B1 MET 201 HA -0.01 0.09 0.91 -0.75 4.52 4.76 3h42B1 MET 201 HB2 -0.02 0.07 -0.03 -0.04 2.15 2.13 3h42B1 MET 201 HB3 -0.03 0.05 0.13 -0.04 2.03 2.14 3h42B1 MET 201 HG2 0.01 0.03 -0.24 -0.04 2.63 2.39 3h42B1 MET 201 HG3 0.01 0.00 -0.06 -0.04 2.56 2.47 3h42B1 MET 201 HE3 0.06 0.03 -0.08 -0.04 2.10 2.06 3h42B1 VAL 202 H 0.00 0.16 0.11 -0.55 8.24 7.96 3h42B1 VAL 202 HA 0.01 0.05 0.84 -0.75 4.13 4.28 3h42B1 VAL 202 HB 0.01 -0.03 0.18 -0.04 2.12 2.25 3h42B1 VAL 202 HG13 0.01 0.06 -0.06 -0.04 0.97 0.94 3h42B1 VAL 202 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 3h42B1 THR 203 H 0.04 0.35 0.26 -0.55 8.28 8.39 3h42B1 THR 203 HA 0.10 0.09 0.51 -0.75 4.39 4.34 3h42B1 THR 203 HB 0.22 -0.06 0.13 -0.04 4.32 4.56 3h42B1 THR 203 HG23 0.18 0.04 -0.02 -0.04 1.22 1.38 3h42B1 ASP 204 H 0.12 0.15 0.11 -0.55 8.40 8.23 3h42B1 ASP 204 HA 0.01 0.23 0.77 -0.75 4.63 4.89 3h42B1 ASP 204 HB2 0.01 -0.02 0.18 -0.04 2.71 2.84 3h42B1 ASP 204 HB3 0.04 0.04 0.06 -0.04 2.70 2.79 3h42B1 PHE 205 H -0.04 0.05 -0.44 -0.55 8.34 7.35 3h42B1 PHE 205 HA -0.19 0.11 0.67 -0.75 4.62 4.45 3h42B1 PHE 205 HB2 -1.25 0.02 0.03 -0.04 3.15 1.91 3h42B1 PHE 205 HB3 -0.53 -0.02 0.09 -0.04 3.06 2.56 3h42B1 PHE 205 HD2 -0.24 -0.06 -0.23 -0.04 7.28 6.70 3h42B1 PHE 205 HE2 -0.04 0.02 -0.22 -0.04 7.38 7.11 3h42B1 PHE 205 HZ -0.04 -0.00 -0.21 -0.04 7.32 7.03 3h42B1 GLU 206 H -0.69 0.29 0.17 -0.55 8.60 7.83 3h42B1 GLU 206 HA -0.21 0.25 0.30 -0.75 4.29 3.87 3h42B1 GLU 206 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.00 3h42B1 GLU 206 HB3 -0.11 0.10 -0.10 -0.04 1.99 1.83 3h42B1 GLU 206 HG2 -0.16 0.05 0.01 -0.04 2.34 2.19 3h42B1 GLU 206 HG3 -0.16 -0.05 -0.16 -0.04 2.34 1.93 3h42B1 ASN 207 H -0.11 0.63 0.07 -0.55 8.53 8.57 3h42B1 ASN 207 HA -0.16 0.10 0.66 -0.75 4.76 4.60 3h42B1 ASN 207 HB2 -0.34 0.04 -0.17 -0.04 2.88 2.37 3h42B1 ASN 207 HB3 0.09 -0.02 0.17 -0.04 2.79 2.99 3h42B1 ASN 207 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.82 3h42B1 ASN 207 HD22 0.00 -0.04 -0.30 -0.04 7.74 7.36 3h42B1 VAL 208 H -0.07 0.27 0.03 -0.55 8.24 7.92 3h42B1 VAL 208 HA -0.02 0.19 0.83 -0.75 4.13 4.38 3h42B1 VAL 208 HB -0.04 0.04 -0.16 -0.04 2.12 1.92 3h42B1 VAL 208 HG13 -0.02 0.01 -0.73 -0.04 0.97 0.19 3h42B1 VAL 208 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 3h42B1 PRO 209 HA -0.04 0.04 0.56 -0.51 4.44 4.50 3h42B1 PRO 209 HB2 -0.04 0.16 -0.05 -0.04 2.28 2.31 3h42B1 PRO 209 HB3 -0.03 -0.02 0.01 -0.04 2.02 1.95 3h42B1 PRO 209 HG2 -0.04 0.03 -0.14 -0.04 2.03 1.84 3h42B1 PRO 209 HG3 -0.02 0.04 -0.23 -0.04 2.03 1.78 3h42B1 PRO 209 HD2 -0.03 0.21 0.24 -0.04 3.68 4.06 3h42B1 PRO 209 HD3 -0.02 0.02 0.08 -0.04 3.65 3.69 3h42B1 GLU 210 H -0.04 0.09 0.13 -0.55 8.60 8.23 3h42B1 GLU 210 HA -0.08 0.01 0.52 -0.75 4.29 3.98 3h42B1 GLU 210 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 3h42B1 GLU 210 HB3 -0.05 0.10 -0.05 -0.04 1.99 1.95 3h42B1 GLU 210 HG2 -0.04 0.00 0.08 -0.04 2.34 2.35 3h42B1 GLU 210 HG3 -0.03 0.00 0.09 -0.04 2.34 2.35 3h42B1 GLU 211 H -0.21 0.06 0.14 -0.55 8.60 8.05 3h42B1 GLU 211 HA -0.20 0.06 0.52 -0.75 4.29 3.92 3h42B1 GLU 211 HB2 -0.63 0.01 0.03 -0.04 2.09 1.46 3h42B1 GLU 211 HB3 -0.56 0.07 -0.11 -0.04 1.99 1.35 3h42B1 GLU 211 HG2 -1.55 0.05 -0.02 -0.04 2.34 0.77 3h42B1 GLU 211 HG3 -0.44 -0.08 0.05 -0.04 2.34 1.82 3h42B1 ASP 212 H -0.08 0.14 0.07 -0.55 8.40 7.99 3h42B1 ASP 212 HA -0.01 0.13 0.69 -0.75 4.63 4.69 3h42B1 ASP 212 HB2 -0.00 0.09 0.11 -0.04 2.71 2.86 3h42B1 ASP 212 HB3 0.02 0.01 0.17 -0.04 2.70 2.85 3h42B1 GLY 213 H 0.02 0.27 0.12 -0.55 8.43 8.30 3h42B1 GLY 213 HA2 0.16 0.05 0.19 -0.51 4.01 3.90 3h42B1 GLY 213 HA3 0.06 0.10 0.31 -0.51 4.01 3.97 3h42B1 THR 214 H 0.05 0.05 -0.29 -0.55 8.28 7.55 3h42B1 THR 214 HA 0.04 0.13 0.41 -0.75 4.39 4.22 3h42B1 THR 214 HB 0.04 0.05 0.09 -0.04 4.32 4.46 3h42B1 THR 214 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 3h42B1 ARG 215 H 0.12 0.30 -0.33 -0.55 8.46 7.99 3h42B1 ARG 215 HA 0.15 0.24 0.84 -0.75 4.34 4.81 3h42B1 ARG 215 HB2 0.09 -0.01 0.01 -0.04 1.90 1.96 3h42B1 ARG 215 HB3 0.09 -0.01 0.14 -0.04 1.80 1.98 3h42B1 ARG 215 HG2 0.06 0.11 -0.08 -0.04 1.67 1.71 3h42B1 ARG 215 HG3 0.06 -0.10 -0.25 -0.04 1.67 1.33 3h42B1 ARG 215 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 3h42B1 ARG 215 HD3 0.03 0.02 -0.03 -0.04 3.22 3.21 3h42B1 PHE 216 H 0.24 0.30 -0.21 -0.55 8.34 8.11 3h42B1 PHE 216 HA 0.11 0.14 0.83 -0.75 4.62 4.94 3h42B1 PHE 216 HB2 0.03 0.04 -0.18 -0.04 3.15 3.00 3h42B1 PHE 216 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 3h42B1 PHE 216 HD2 0.02 0.06 -0.09 -0.04 7.28 7.23 3h42B1 PHE 216 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 3h42B1 PHE 216 HZ 0.01 0.04 -0.04 -0.04 7.32 7.29 3h42B1 HIS 217 H -0.07 0.25 0.05 -0.55 8.41 8.09 3h42B1 HIS 217 HA -0.26 0.20 0.90 -0.75 4.63 4.71 3h42B1 HIS 217 HB2 -0.13 0.00 0.16 -0.04 3.26 3.25 3h42B1 HIS 217 HB3 -0.13 -0.04 0.05 -0.04 3.20 3.04 3h42B1 HIS 217 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.83 3h42B1 HIS 217 HE1 -0.00 0.08 -0.16 -0.04 7.75 7.63 3h42B1 ARG 218 H -0.46 0.26 0.04 -0.55 8.46 7.75 3h42B1 ARG 218 HA -0.67 0.03 0.21 -0.75 4.34 3.15 3h42B1 ARG 218 HB2 -0.22 0.01 0.08 -0.04 1.90 1.73 3h42B1 ARG 218 HB3 -0.16 0.01 0.12 -0.04 1.80 1.73 3h42B1 ARG 218 HG2 -0.02 0.03 -0.04 -0.04 1.67 1.60 3h42B1 ARG 218 HG3 -0.05 0.07 -0.20 -0.04 1.67 1.44 3h42B1 ARG 218 HD2 0.21 -0.07 0.02 -0.04 3.22 3.34 3h42B1 ARG 218 HD3 0.12 0.02 0.00 -0.04 3.22 3.32 3h42B1 GLN 219 H -0.12 0.05 -0.19 -0.55 8.47 7.66 3h42B1 GLN 219 HA -0.04 0.12 0.38 -0.75 4.36 4.06 3h42B1 GLN 219 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.07 3h42B1 GLN 219 HB3 -0.02 0.06 0.04 -0.04 2.02 2.05 3h42B1 GLN 219 HG2 -0.04 -0.04 -0.00 -0.04 2.40 2.27 3h42B1 GLN 219 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.32 3h42B1 GLN 219 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 3h42B1 GLN 219 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.62 3h42B1 ALA 220 H -0.07 0.20 -0.26 -0.55 8.40 7.73 3h42B1 ALA 220 HA -0.02 0.17 0.73 -0.75 4.34 4.46 3h42B1 ALA 220 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.37 3h42B1 SER 221 H -0.09 0.24 -0.10 -0.55 8.46 7.95 3h42B1 SER 221 HA 0.03 0.01 0.33 -0.75 4.49 4.10 3h42B1 SER 221 HB2 -0.01 -0.04 -0.02 -0.04 3.95 3.85 3h42B1 SER 221 HB3 -0.03 0.07 0.07 -0.04 3.93 4.00 3h42B1 LYS 222 H 0.05 0.17 0.13 -0.55 8.42 8.22 3h42B1 LYS 222 HA 0.04 0.23 0.91 -0.75 4.32 4.74 3h42B1 LYS 222 HB2 0.03 -0.01 0.24 -0.04 1.87 2.09 3h42B1 LYS 222 HB3 0.03 -0.12 0.06 -0.04 1.79 1.72 3h42B1 LYS 222 HG2 0.02 0.05 -0.04 -0.04 1.46 1.45 3h42B1 LYS 222 HG3 0.02 0.17 -0.11 -0.04 1.46 1.50 3h42B1 LYS 222 HD2 0.02 0.04 0.04 -0.04 1.69 1.75 3h42B1 LYS 222 HD3 0.02 -0.10 0.03 -0.04 1.68 1.59 3h42B1 LYS 222 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3h42B1 LYS 222 HE3 0.01 0.08 0.00 -0.04 2.99 3.05 3h42B1 CYS 223 H 0.06 0.33 -0.04 -0.55 8.50 8.31 3h42B1 CYS 223 HA 0.08 0.13 0.32 -0.75 4.58 4.35 3h42B1 CYS 223 HB2 0.06 0.06 0.03 -0.04 2.97 3.08 3h42B1 CYS 223 HB3 0.06 -0.02 0.05 -0.04 2.97 3.01 3h42B1 ASP 224 H 0.04 0.08 -0.41 -0.55 8.40 7.57 3h42B1 ASP 224 HA 0.03 0.40 0.32 -0.75 4.63 4.62 3h42B1 ASP 224 HB2 0.02 0.03 -0.14 -0.04 2.71 2.59 3h42B1 ASP 224 HB3 0.01 -0.14 -0.13 -0.04 2.70 2.41 3h42B1 SER 225 H 0.05 0.40 -0.33 -0.55 8.46 8.03 3h42B1 SER 225 HA 0.03 -0.07 0.11 -0.75 4.49 3.81 3h42B1 SER 225 HB2 0.03 -0.02 0.09 -0.04 3.95 4.01 3h42B1 SER 225 HB3 0.05 0.12 0.14 -0.04 3.93 4.20 3h42B1 HIS 226 H 0.14 0.16 -0.13 -0.55 8.41 8.03 3h42B1 HIS 226 HA -0.00 0.11 0.33 -0.75 4.63 4.32 3h42B1 HIS 226 HB2 -0.00 0.03 0.08 -0.04 3.26 3.32 3h42B1 HIS 226 HB3 0.00 -0.04 0.09 -0.04 3.20 3.21 3h42B1 HIS 226 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.89 3h42B1 HIS 226 HE1 0.00 0.23 0.04 -0.04 7.75 7.98 3h42B1 GLY 227 H 0.10 0.16 -0.13 -0.55 8.43 8.02 3h42B1 GLY 227 HA2 -0.02 0.06 0.31 -0.51 4.01 3.86 3h42B1 GLY 227 HA3 0.03 0.23 0.13 -0.51 4.01 3.89 3h42B1 THR 228 H -0.00 0.55 -0.16 -0.55 8.28 8.12 3h42B1 THR 228 HA -0.07 0.01 0.26 -0.75 4.39 3.84 3h42B1 THR 228 HB -0.05 0.10 -0.03 -0.04 4.32 4.30 3h42B1 THR 228 HG23 -0.19 0.02 -0.26 -0.04 1.22 0.75 3h42B1 HIS 229 H 0.02 0.33 -0.32 -0.55 8.41 7.90 3h42B1 HIS 229 HA -0.16 0.12 0.30 -0.75 4.63 4.14 3h42B1 HIS 229 HB2 -0.08 0.08 0.10 -0.04 3.26 3.31 3h42B1 HIS 229 HB3 -0.13 0.04 0.07 -0.04 3.20 3.15 3h42B1 HIS 229 HD2 -0.03 0.07 -0.24 -0.04 6.97 6.72 3h42B1 HIS 229 HE1 -0.01 -0.02 -0.17 -0.04 7.75 7.51 3h42B1 LEU 230 H -0.07 0.35 -0.31 -0.55 8.37 7.79 3h42B1 LEU 230 HA -0.09 0.05 0.34 -0.75 4.35 3.90 3h42B1 LEU 230 HB2 -0.11 0.07 0.07 -0.04 1.64 1.63 3h42B1 LEU 230 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.44 3h42B1 LEU 230 HG -0.31 0.13 -0.02 -0.04 1.64 1.40 3h42B1 LEU 230 HD13 -0.28 -0.03 -0.10 -0.04 0.93 0.47 3h42B1 LEU 230 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.51 3h42B1 ALA 231 H -0.10 0.57 -0.13 -0.55 8.40 8.21 3h42B1 ALA 231 HA -0.09 0.08 0.37 -0.75 4.34 3.95 3h42B1 ALA 231 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.27 3h42B1 GLY 232 H -0.19 0.47 -0.35 -0.55 8.43 7.82 3h42B1 GLY 232 HA2 -0.15 0.01 0.30 -0.51 4.01 3.67 3h42B1 GLY 232 HA3 -0.24 -0.10 0.27 -0.51 4.01 3.42 3h42B1 VAL 233 H -0.26 0.42 -0.15 -0.55 8.24 7.69 3h42B1 VAL 233 HA -0.25 0.15 0.39 -0.75 4.13 3.68 3h42B1 VAL 233 HB -0.20 0.04 0.08 -0.04 2.12 1.99 3h42B1 VAL 233 HG13 -0.47 0.02 -0.20 -0.04 0.97 0.29 3h42B1 VAL 233 HG23 -0.28 0.06 -0.05 -0.04 0.95 0.65 3h42B1 VAL 234 H -0.15 0.42 -0.30 -0.55 8.24 7.66 3h42B1 VAL 234 HA -0.15 0.09 0.48 -0.75 4.13 3.79 3h42B1 VAL 234 HB -0.09 0.06 0.09 -0.04 2.12 2.14 3h42B1 VAL 234 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 3h42B1 VAL 234 HG23 -0.09 0.04 -0.02 -0.04 0.95 0.85 3h42B1 SER 235 H -0.11 0.43 -0.10 -0.55 8.46 8.14 3h42B1 SER 235 HA -0.07 0.34 0.67 -0.75 4.49 4.67 3h42B1 SER 235 HB2 -0.05 0.09 0.05 -0.04 3.95 4.00 3h42B1 SER 235 HB3 -0.07 -0.04 -0.30 -0.04 3.93 3.49 3h42B1 GLY 236 H -0.09 0.49 0.01 -0.55 8.43 8.29 3h42B1 GLY 236 HA2 -0.03 0.26 0.43 -0.51 4.01 4.16 3h42B1 GLY 236 HA3 -0.04 -0.12 0.35 -0.51 4.01 3.70 3h42B1 ARG 237 H 0.03 0.29 0.37 -0.55 8.46 8.59 3h42B1 ARG 237 HA -0.00 0.13 0.36 -0.75 4.34 4.07 3h42B1 ARG 237 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 3h42B1 ARG 237 HB3 0.01 0.10 0.14 -0.04 1.80 2.00 3h42B1 ARG 237 HG2 0.04 -0.01 0.29 -0.04 1.67 1.95 3h42B1 ARG 237 HG3 0.06 -0.12 0.01 -0.04 1.67 1.58 3h42B1 ARG 237 HD2 0.03 0.19 0.09 -0.04 3.22 3.49 3h42B1 ARG 237 HD3 0.02 -0.08 0.01 -0.04 3.22 3.13 3h42B1 ASP 238 H 0.09 -0.12 -0.08 -0.55 8.40 7.73 3h42B1 ASP 238 HA 0.01 0.29 0.89 -0.75 4.63 5.07 3h42B1 ASP 238 HB2 0.16 -0.13 0.04 -0.04 2.71 2.75 3h42B1 ASP 238 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 3h42B1 ALA 239 H 0.08 -0.13 -0.09 -0.55 8.40 7.72 3h42B1 ALA 239 HA -0.04 0.28 0.76 -0.75 4.34 4.60 3h42B1 ALA 239 HB3 0.07 -0.03 -0.07 -0.04 1.41 1.34 3h42B1 GLY 240 H -0.03 0.16 -0.33 -0.55 8.43 7.69 3h42B1 GLY 240 HA2 -0.13 0.18 0.49 -0.51 4.01 4.04 3h42B1 GLY 240 HA3 -0.09 -0.03 0.04 -0.51 4.01 3.43 3h42B1 VAL 241 H -0.16 0.45 0.06 -0.55 8.24 8.04 3h42B1 VAL 241 HA -0.12 0.10 0.66 -0.75 4.13 4.00 3h42B1 VAL 241 HB -0.16 0.00 0.26 -0.04 2.12 2.18 3h42B1 VAL 241 HG13 -0.11 0.02 -0.20 -0.04 0.97 0.64 3h42B1 VAL 241 HG23 -0.26 0.01 0.04 -0.04 0.95 0.69 3h42B1 ALA 242 H -0.11 0.66 0.19 -0.55 8.40 8.60 3h42B1 ALA 242 HA -0.09 0.17 0.83 -0.75 4.34 4.50 3h42B1 ALA 242 HB3 -0.08 0.04 0.12 -0.04 1.41 1.45 3h42B1 LYS 243 H -0.05 0.24 -0.25 -0.55 8.42 7.81 3h42B1 LYS 243 HA -0.04 0.07 -0.12 -0.75 4.32 3.47 3h42B1 LYS 243 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.80 3h42B1 LYS 243 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 3h42B1 LYS 243 HG2 -0.04 0.04 -0.23 -0.04 1.46 1.20 3h42B1 LYS 243 HG3 -0.04 0.06 -0.19 -0.04 1.46 1.25 3h42B1 LYS 243 HD2 -0.01 -0.10 -0.01 -0.04 1.69 1.53 3h42B1 LYS 243 HD3 -0.01 0.32 -0.02 -0.04 1.68 1.93 3h42B1 LYS 243 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3h42B1 LYS 243 HE3 -0.01 -0.11 -0.01 -0.04 2.99 2.81 3h42B1 GLY 244 H -0.03 0.42 0.04 -0.55 8.43 8.31 3h42B1 GLY 244 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.77 3h42B1 GLY 244 HA3 -0.02 0.02 0.40 -0.51 4.01 3.91 3h42B1 ALA 245 H -0.04 0.45 -0.31 -0.55 8.40 7.95 3h42B1 ALA 245 HA -0.04 0.02 0.30 -0.75 4.34 3.88 3h42B1 ALA 245 HB3 -0.05 -0.02 -0.00 -0.04 1.41 1.29 3h42B1 SER 246 H -0.04 0.18 0.23 -0.55 8.46 8.28 3h42B1 SER 246 HA -0.05 0.29 0.69 -0.75 4.49 4.67 3h42B1 SER 246 HB2 -0.04 0.02 0.15 -0.04 3.95 4.04 3h42B1 SER 246 HB3 -0.05 0.15 0.24 -0.04 3.93 4.24 3h42B1 MET 247 H -0.07 0.57 0.46 -0.55 8.47 8.89 3h42B1 MET 247 HA -0.13 0.28 1.08 -0.75 4.52 5.00 3h42B1 MET 247 HB2 -0.07 -0.12 0.01 -0.04 2.15 1.93 3h42B1 MET 247 HB3 -0.08 -0.07 -0.01 -0.04 2.03 1.83 3h42B1 MET 247 HG2 -0.07 0.09 -0.19 -0.04 2.63 2.43 3h42B1 MET 247 HG3 -0.06 0.18 -0.56 -0.04 2.56 2.08 3h42B1 MET 247 HE3 -0.05 -0.01 -0.17 -0.04 2.10 1.83 3h42B1 ARG 248 H -0.25 0.66 0.35 -0.55 8.46 8.67 3h42B1 ARG 248 HA -0.09 0.29 0.98 -0.75 4.34 4.76 3h42B1 ARG 248 HB2 -0.76 -0.02 0.08 -0.04 1.90 1.16 3h42B1 ARG 248 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.63 3h42B1 ARG 248 HG2 -0.13 0.02 -0.06 -0.04 1.67 1.46 3h42B1 ARG 248 HG3 -0.32 0.01 -0.37 -0.04 1.67 0.96 3h42B1 ARG 248 HD2 -0.22 0.09 -0.13 -0.04 3.22 2.92 3h42B1 ARG 248 HD3 -0.39 -0.04 -0.09 -0.04 3.22 2.66 3h42B1 SER 249 H -0.01 0.49 0.34 -0.55 8.46 8.72 3h42B1 SER 249 HA 0.02 0.21 1.04 -0.75 4.49 5.01 3h42B1 SER 249 HB2 0.01 0.05 -0.05 -0.04 3.95 3.92 3h42B1 SER 249 HB3 -0.01 -0.01 -0.08 -0.04 3.93 3.79 3h42B1 LEU 250 H 0.04 0.92 0.46 -0.55 8.37 9.24 3h42B1 LEU 250 HA 0.05 0.18 0.84 -0.75 4.35 4.66 3h42B1 LEU 250 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 3h42B1 LEU 250 HB3 -0.05 -0.04 -0.10 -0.04 1.64 1.40 3h42B1 LEU 250 HG -0.30 -0.04 -0.05 -0.04 1.64 1.20 3h42B1 LEU 250 HD13 0.21 -0.02 -0.40 -0.04 0.93 0.68 3h42B1 LEU 250 HD23 -0.50 -0.02 -0.08 -0.04 0.89 0.25 3h42B1 ARG 251 H 0.13 0.57 0.12 -0.55 8.46 8.73 3h42B1 ARG 251 HA 0.05 0.37 0.85 -0.75 4.34 4.86 3h42B1 ARG 251 HB2 0.02 -0.01 -0.05 -0.04 1.90 1.82 3h42B1 ARG 251 HB3 -0.00 0.01 0.22 -0.04 1.80 1.99 3h42B1 ARG 251 HG2 -0.00 -0.09 -0.33 -0.04 1.67 1.21 3h42B1 ARG 251 HG3 0.02 0.07 -0.04 -0.04 1.67 1.68 3h42B1 ARG 251 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.13 3h42B1 ARG 251 HD3 -0.02 -0.01 -0.07 -0.04 3.22 3.07 3h42B1 VAL 252 H 0.06 0.44 0.17 -0.55 8.24 8.36 3h42B1 VAL 252 HA 0.09 0.25 0.82 -0.75 4.13 4.54 3h42B1 VAL 252 HB 0.07 -0.10 0.01 -0.04 2.12 2.05 3h42B1 VAL 252 HG13 0.15 0.01 -0.29 -0.04 0.97 0.80 3h42B1 VAL 252 HG23 0.04 0.00 -0.29 -0.04 0.95 0.65 3h42B1 LEU 253 H 0.03 0.40 -0.04 -0.55 8.37 8.22 3h42B1 LEU 253 HA -0.01 0.24 0.53 -0.75 4.35 4.36 3h42B1 LEU 253 HB2 0.02 -0.07 -0.35 -0.04 1.64 1.19 3h42B1 LEU 253 HB3 -0.02 -0.06 -0.29 -0.04 1.64 1.23 3h42B1 LEU 253 HG 0.03 -0.03 -0.47 -0.04 1.64 1.13 3h42B1 LEU 253 HD13 0.00 -0.02 -0.12 -0.04 0.93 0.76 3h42B1 LEU 253 HD23 -0.00 0.08 -0.33 -0.04 0.89 0.59 3h42B1 ASN 254 H -0.04 0.62 0.15 -0.55 8.53 8.72 3h42B1 ASN 254 HA -0.05 0.18 0.53 -0.75 4.76 4.67 3h42B1 ASN 254 HB2 -0.13 -0.17 0.17 -0.04 2.88 2.70 3h42B1 ASN 254 HB3 -0.08 0.25 0.05 -0.04 2.79 2.97 3h42B1 ASN 254 HD21 -0.09 -0.05 -0.15 -0.04 7.03 6.70 3h42B1 ASN 254 HD22 -0.10 0.46 -0.36 -0.04 7.74 7.70 3h42B1 CYS 255 H -0.13 0.18 0.15 -0.55 8.50 8.15 3h42B1 CYS 255 HA 0.02 0.17 0.43 -0.75 4.58 4.45 3h42B1 CYS 255 HB2 -0.21 -0.03 0.06 -0.04 2.97 2.74 3h42B1 CYS 255 HB3 0.18 0.02 0.01 -0.04 2.97 3.14 3h42B1 GLN 256 H -0.12 0.00 -0.36 -0.55 8.47 7.45 3h42B1 GLN 256 HA -0.00 0.25 0.71 -0.75 4.36 4.56 3h42B1 GLN 256 HB2 -0.10 -0.06 0.05 -0.04 2.15 2.00 3h42B1 GLN 256 HB3 -0.03 0.08 0.15 -0.04 2.02 2.18 3h42B1 GLN 256 HG2 0.05 0.12 -0.03 -0.04 2.40 2.50 3h42B1 GLN 256 HG3 -0.11 -0.09 -0.14 -0.04 2.39 2.01 3h42B1 GLN 256 HE21 0.10 0.13 -0.10 -0.04 6.97 7.06 3h42B1 GLN 256 HE22 0.20 0.10 -0.17 -0.04 7.69 7.78 3h42B1 GLY 257 H -0.05 0.50 -0.50 -0.55 8.43 7.83 3h42B1 GLY 257 HA2 -0.09 0.04 0.20 -0.51 4.01 3.65 3h42B1 GLY 257 HA3 -0.09 0.08 0.22 -0.51 4.01 3.71 3h42B1 LYS 258 H -0.05 -0.07 -0.27 -0.55 8.42 7.48 3h42B1 LYS 258 HA -0.02 0.23 0.93 -0.75 4.32 4.71 3h42B1 LYS 258 HB2 -0.03 0.10 -0.15 -0.04 1.87 1.75 3h42B1 LYS 258 HB3 -0.04 -0.08 -0.03 -0.04 1.79 1.60 3h42B1 LYS 258 HG2 -0.02 0.02 -0.05 -0.04 1.46 1.37 3h42B1 LYS 258 HG3 -0.01 0.03 0.11 -0.04 1.46 1.56 3h42B1 LYS 258 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3h42B1 LYS 258 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 3h42B1 LYS 258 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3h42B1 LYS 258 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 3h42B1 GLY 259 H -0.00 0.21 0.20 -0.55 8.43 8.29 3h42B1 GLY 259 HA2 -0.01 0.12 0.76 -0.51 4.01 4.37 3h42B1 GLY 259 HA3 0.00 0.31 0.50 -0.51 4.01 4.31 3h42B1 THR 260 H 0.01 0.28 0.23 -0.55 8.28 8.25 3h42B1 THR 260 HA -0.00 0.27 0.95 -0.75 4.39 4.86 3h42B1 THR 260 HB -0.00 -0.06 0.15 -0.04 4.32 4.36 3h42B1 THR 260 HG23 -0.01 0.05 -0.15 -0.04 1.22 1.07 3h42B1 VAL 261 H -0.00 0.23 0.16 -0.55 8.24 8.07 3h42B1 VAL 261 HA -0.01 0.15 0.50 -0.75 4.13 4.02 3h42B1 VAL 261 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 3h42B1 VAL 261 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 3h42B1 VAL 261 HG23 -0.03 0.03 0.04 -0.04 0.95 0.96 3h42B1 SER 262 H 0.00 0.09 -0.14 -0.55 8.46 7.86 3h42B1 SER 262 HA 0.01 0.10 0.24 -0.75 4.49 4.09 3h42B1 SER 262 HB2 0.01 0.09 0.00 -0.04 3.95 4.02 3h42B1 SER 262 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 3h42B1 GLY 263 H 0.02 0.01 -0.24 -0.55 8.43 7.67 3h42B1 GLY 263 HA2 0.09 0.08 0.42 -0.51 4.01 4.08 3h42B1 GLY 263 HA3 0.06 0.15 0.29 -0.51 4.01 4.00 3h42B1 THR 264 H 0.03 0.36 -0.28 -0.55 8.28 7.84 3h42B1 THR 264 HA 0.01 0.07 0.39 -0.75 4.39 4.11 3h42B1 THR 264 HB 0.00 0.05 0.14 -0.04 4.32 4.47 3h42B1 THR 264 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 3h42B1 LEU 265 H 0.01 0.56 -0.07 -0.55 8.37 8.33 3h42B1 LEU 265 HA -0.02 0.04 0.44 -0.75 4.35 4.06 3h42B1 LEU 265 HB2 0.01 0.14 0.15 -0.04 1.64 1.89 3h42B1 LEU 265 HB3 0.00 0.00 -0.04 -0.04 1.64 1.56 3h42B1 LEU 265 HG -0.01 0.13 -0.02 -0.04 1.64 1.69 3h42B1 LEU 265 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.75 3h42B1 LEU 265 HD23 -0.02 -0.02 -0.12 -0.04 0.89 0.69 3h42B1 ILE 266 H 0.06 0.49 -0.17 -0.55 8.25 8.07 3h42B1 ILE 266 HA 0.07 0.02 0.34 -0.75 4.18 3.85 3h42B1 ILE 266 HB 0.24 0.11 0.09 -0.04 1.89 2.29 3h42B1 ILE 266 HG12 0.07 -0.03 0.01 -0.04 1.49 1.50 3h42B1 ILE 266 HG13 0.07 0.22 0.11 -0.04 1.21 1.56 3h42B1 ILE 266 HG23 0.31 -0.01 -0.06 -0.04 0.93 1.13 3h42B1 ILE 266 HD13 0.06 -0.03 -0.06 -0.04 0.88 0.81 3h42B1 GLY 267 H -0.03 0.39 -0.42 -0.55 8.43 7.83 3h42B1 GLY 267 HA2 -1.24 0.01 0.49 -0.51 4.01 2.76 3h42B1 GLY 267 HA3 -0.48 0.05 0.24 -0.51 4.01 3.31 3h42B1 LEU 268 H -0.09 0.52 -0.08 -0.55 8.37 8.17 3h42B1 LEU 268 HA -0.11 0.05 0.44 -0.75 4.35 3.97 3h42B1 LEU 268 HB2 -0.05 0.06 0.15 -0.04 1.64 1.76 3h42B1 LEU 268 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 3h42B1 LEU 268 HG -0.06 0.19 -0.01 -0.04 1.64 1.72 3h42B1 LEU 268 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 3h42B1 LEU 268 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 3h42B1 GLU 269 H -0.04 0.60 -0.12 -0.55 8.60 8.49 3h42B1 GLU 269 HA -0.03 0.05 0.44 -0.75 4.29 4.00 3h42B1 GLU 269 HB2 0.00 -0.02 0.05 -0.04 2.09 2.07 3h42B1 GLU 269 HB3 0.03 0.09 0.09 -0.04 1.99 2.16 3h42B1 GLU 269 HG2 0.02 0.01 -0.26 -0.04 2.34 2.06 3h42B1 GLU 269 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.30 3h42B1 PHE 270 H 0.03 0.39 -0.34 -0.55 8.34 7.87 3h42B1 PHE 270 HA -0.05 0.00 0.41 -0.75 4.62 4.23 3h42B1 PHE 270 HB2 -0.14 0.03 0.12 -0.04 3.15 3.12 3h42B1 PHE 270 HB3 -0.42 0.21 0.15 -0.04 3.06 2.96 3h42B1 PHE 270 HD2 0.03 0.05 -0.19 -0.04 7.28 7.12 3h42B1 PHE 270 HE2 0.14 0.02 -0.08 -0.04 7.38 7.42 3h42B1 PHE 270 HZ 0.11 -0.04 -0.02 -0.04 7.32 7.32 3h42B1 ILE 271 H -0.04 0.42 -0.25 -0.55 8.25 7.83 3h42B1 ILE 271 HA -0.28 0.02 0.40 -0.75 4.18 3.57 3h42B1 ILE 271 HB -0.20 0.13 0.12 -0.04 1.89 1.91 3h42B1 ILE 271 HG12 -0.66 -0.02 -0.04 -0.04 1.49 0.73 3h42B1 ILE 271 HG13 -0.12 0.07 0.01 -0.04 1.21 1.14 3h42B1 ILE 271 HG23 -0.51 0.01 -0.19 -0.04 0.93 0.20 3h42B1 ILE 271 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.54 3h42B1 ARG 272 H -0.11 0.45 -0.17 -0.55 8.46 8.08 3h42B1 ARG 272 HA -0.10 0.08 0.41 -0.75 4.34 3.97 3h42B1 ARG 272 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 3h42B1 ARG 272 HB3 -0.07 0.10 0.14 -0.04 1.80 1.94 3h42B1 ARG 272 HG2 -0.04 -0.06 -0.03 -0.04 1.67 1.50 3h42B1 ARG 272 HG3 -0.05 -0.02 -0.18 -0.04 1.67 1.38 3h42B1 ARG 272 HD2 -0.06 0.00 0.11 -0.04 3.22 3.23 3h42B1 ARG 272 HD3 -0.05 0.02 0.04 -0.04 3.22 3.18 3h42B1 LYS 273 H -0.14 0.42 -0.35 -0.55 8.42 7.80 3h42B1 LYS 273 HA -0.10 0.00 0.40 -0.75 4.32 3.87 3h42B1 LYS 273 HB2 -0.12 0.06 0.12 -0.04 1.87 1.89 3h42B1 LYS 273 HB3 -0.33 0.14 0.13 -0.04 1.79 1.69 3h42B1 LYS 273 HG2 -0.16 -0.03 -0.05 -0.04 1.46 1.18 3h42B1 LYS 273 HG3 -0.10 -0.02 0.04 -0.04 1.46 1.34 3h42B1 LYS 273 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 3h42B1 LYS 273 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 3h42B1 LYS 273 HE2 -0.03 0.10 -0.09 -0.04 2.99 2.93 3h42B1 LYS 273 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3h42B1 SER 274 H -0.29 0.48 -0.11 -0.55 8.46 8.00 3h42B1 SER 274 HA -0.15 -0.03 0.37 -0.75 4.49 3.93 3h42B1 SER 274 HB2 -0.13 0.13 0.11 -0.04 3.95 4.01 3h42B1 SER 274 HB3 0.03 -0.01 -0.04 -0.04 3.93 3.87 3h42B1 GLN 275 H -0.12 0.48 -0.25 -0.55 8.47 8.04 3h42B1 GLN 275 HA -0.01 0.05 0.22 -0.75 4.36 3.86 3h42B1 GLN 275 HB2 -0.09 0.01 0.07 -0.04 2.15 2.10 3h42B1 GLN 275 HB3 -0.06 0.08 0.07 -0.04 2.02 2.06 3h42B1 GLN 275 HG2 -0.02 0.01 -0.02 -0.04 2.40 2.33 3h42B1 GLN 275 HG3 -0.01 0.01 0.02 -0.04 2.39 2.37 3h42B1 GLN 275 HE21 -0.02 0.24 -0.06 -0.04 6.97 7.09 3h42B1 GLN 275 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 3h42B1 LEU 276 H -0.06 0.24 -0.50 -0.55 8.37 7.50 3h42B1 LEU 276 HA -0.03 0.10 0.50 -0.75 4.35 4.16 3h42B1 LEU 276 HB2 -0.05 0.07 0.15 -0.04 1.64 1.77 3h42B1 LEU 276 HB3 -0.03 -0.09 0.02 -0.04 1.64 1.50 3h42B1 LEU 276 HG -0.05 0.32 0.09 -0.04 1.64 1.96 3h42B1 LEU 276 HD13 -0.04 -0.05 -0.01 -0.04 0.93 0.79 3h42B1 LEU 276 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 3h42B1 VAL 277 H -0.05 0.29 -0.00 -0.55 8.24 7.93 3h42B1 VAL 277 HA -0.02 0.05 0.45 -0.75 4.13 3.85 3h42B1 VAL 277 HB -0.04 -0.05 0.09 -0.04 2.12 2.07 3h42B1 VAL 277 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.81 3h42B1 VAL 277 HG23 -0.02 -0.03 0.09 -0.04 0.95 0.95 3h42B1 GLN 278 H -0.02 0.25 -0.57 -0.55 8.47 7.59 3h42B1 GLN 278 HA -0.00 0.10 0.86 -0.75 4.36 4.56 3h42B1 GLN 278 HB2 0.01 0.13 -0.07 -0.04 2.15 2.18 3h42B1 GLN 278 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 3h42B1 GLN 278 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.22 3h42B1 GLN 278 HG3 -0.01 0.03 -0.07 -0.04 2.39 2.30 3h42B1 GLN 278 HE21 0.13 -0.07 -0.12 -0.04 6.97 6.87 3h42B1 GLN 278 HE22 0.09 0.11 -0.22 -0.04 7.69 7.63 3h42B1 PRO 279 HA 0.00 -0.04 0.36 -0.51 4.44 4.25 3h42B1 PRO 279 HB2 0.01 0.10 -0.01 -0.04 2.28 2.34 3h42B1 PRO 279 HB3 0.00 -0.06 0.08 -0.04 2.02 2.01 3h42B1 PRO 279 HG2 0.01 0.09 0.07 -0.04 2.03 2.17 3h42B1 PRO 279 HG3 0.00 -0.02 0.07 -0.04 2.03 2.04 3h42B1 PRO 279 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 3h42B1 PRO 279 HD3 0.00 0.07 0.18 -0.04 3.65 3.86 3h42B1 VAL 280 H 0.00 0.01 0.22 -0.55 8.24 7.93 3h42B1 VAL 280 HA 0.01 0.09 0.33 -0.75 4.13 3.81 3h42B1 VAL 280 HB 0.00 0.02 0.06 -0.04 2.12 2.16 3h42B1 VAL 280 HG13 -0.00 0.01 0.14 -0.04 0.97 1.08 3h42B1 VAL 280 HG23 0.00 -0.04 0.12 -0.04 0.95 1.00 3h42B1 GLY 281 H 0.02 0.25 0.29 -0.55 8.43 8.44 3h42B1 GLY 281 HA2 0.01 0.05 0.58 -0.51 4.01 4.14 3h42B1 GLY 281 HA3 0.01 0.15 0.38 -0.51 4.01 4.04 3h42B1 PRO 282 HA 0.02 0.07 0.59 -0.51 4.44 4.60 3h42B1 PRO 282 HB2 0.01 -0.07 -0.01 -0.04 2.28 2.18 3h42B1 PRO 282 HB3 0.01 0.17 0.16 -0.04 2.02 2.31 3h42B1 PRO 282 HG2 0.01 -0.08 0.01 -0.04 2.03 1.93 3h42B1 PRO 282 HG3 0.01 0.12 0.06 -0.04 2.03 2.18 3h42B1 PRO 282 HD2 0.01 0.24 0.19 -0.04 3.68 4.08 3h42B1 PRO 282 HD3 0.01 0.12 0.22 -0.04 3.65 3.97 3h42B1 LEU 283 H 0.03 0.23 0.32 -0.55 8.37 8.41 3h42B1 LEU 283 HA 0.07 0.24 0.79 -0.75 4.35 4.69 3h42B1 LEU 283 HB2 0.23 -0.00 0.10 -0.04 1.64 1.92 3h42B1 LEU 283 HB3 0.12 0.09 -0.03 -0.04 1.64 1.78 3h42B1 LEU 283 HG 0.02 -0.13 -0.13 -0.04 1.64 1.36 3h42B1 LEU 283 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3h42B1 LEU 283 HD23 0.01 0.04 0.08 -0.04 0.89 0.98 3h42B1 VAL 284 H 0.08 0.78 0.42 -0.55 8.24 8.97 3h42B1 VAL 284 HA 0.03 0.24 1.02 -0.75 4.13 4.67 3h42B1 VAL 284 HB 0.02 -0.04 0.12 -0.04 2.12 2.18 3h42B1 VAL 284 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 3h42B1 VAL 284 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 3h42B1 VAL 285 H 0.02 0.75 0.35 -0.55 8.24 8.82 3h42B1 VAL 285 HA 0.10 0.19 1.10 -0.75 4.13 4.77 3h42B1 VAL 285 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 3h42B1 VAL 285 HG13 -0.00 -0.03 -0.23 -0.04 0.97 0.66 3h42B1 VAL 285 HG23 -0.05 0.00 -0.19 -0.04 0.95 0.67 3h42B1 LEU 286 H 0.05 0.89 0.33 -0.55 8.37 9.09 3h42B1 LEU 286 HA 0.01 0.23 0.93 -0.75 4.35 4.77 3h42B1 LEU 286 HB2 -0.00 0.04 -0.03 -0.04 1.64 1.61 3h42B1 LEU 286 HB3 0.01 0.03 0.18 -0.04 1.64 1.82 3h42B1 LEU 286 HG 0.00 -0.09 -0.28 -0.04 1.64 1.23 3h42B1 LEU 286 HD13 -0.00 0.03 -0.28 -0.04 0.93 0.64 3h42B1 LEU 286 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 3h42B1 LEU 287 H 0.01 0.88 0.34 -0.55 8.37 9.05 3h42B1 LEU 287 HA 0.02 0.20 0.92 -0.75 4.35 4.73 3h42B1 LEU 287 HB2 0.01 0.07 0.20 -0.04 1.64 1.88 3h42B1 LEU 287 HB3 0.01 -0.09 0.14 -0.04 1.64 1.66 3h42B1 LEU 287 HG -0.00 0.04 -0.33 -0.04 1.64 1.30 3h42B1 LEU 287 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.78 3h42B1 LEU 287 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3h42B1 PRO 288 HA 0.04 0.00 0.50 -0.51 4.44 4.46 3h42B1 PRO 288 HB2 0.11 -0.10 0.19 -0.04 2.28 2.44 3h42B1 PRO 288 HB3 0.02 0.10 0.02 -0.04 2.02 2.12 3h42B1 PRO 288 HG2 0.12 -0.06 0.03 -0.04 2.03 2.08 3h42B1 PRO 288 HG3 0.02 0.03 -0.06 -0.04 2.03 1.98 3h42B1 PRO 288 HD2 0.05 0.45 0.17 -0.04 3.68 4.31 3h42B1 PRO 288 HD3 0.03 0.26 -0.27 -0.04 3.65 3.62 3h42B1 LEU 289 H 0.04 0.67 0.01 -0.55 8.37 8.55 3h42B1 LEU 289 HA 0.04 0.07 0.73 -0.75 4.35 4.44 3h42B1 LEU 289 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.58 3h42B1 LEU 289 HB3 0.04 0.07 -0.26 -0.04 1.64 1.45 3h42B1 LEU 289 HG 0.03 -0.04 -0.29 -0.04 1.64 1.30 3h42B1 LEU 289 HD13 0.03 -0.00 -0.32 -0.04 0.93 0.59 3h42B1 LEU 289 HD23 0.03 0.02 -0.19 -0.04 0.89 0.70 3h42B1 ALA 290 H 0.07 0.26 0.19 -0.55 8.40 8.37 3h42B1 ALA 290 HA 0.08 0.28 0.62 -0.75 4.34 4.56 3h42B1 ALA 290 HB3 0.14 0.02 -0.07 -0.04 1.41 1.45 3h42B1 GLY 291 H 0.10 0.68 0.31 -0.55 8.43 8.98 3h42B1 GLY 291 HA2 0.09 0.14 0.56 -0.51 4.01 4.30 3h42B1 GLY 291 HA3 0.04 -0.04 0.45 -0.51 4.01 3.96 3h42B1 GLY 292 H -0.01 0.06 0.16 -0.55 8.43 8.10 3h42B1 GLY 292 HA2 -0.15 0.24 0.66 -0.51 4.01 4.24 3h42B1 GLY 292 HA3 -0.07 0.04 0.37 -0.51 4.01 3.84 3h42B1 TYR 293 H -0.02 0.43 0.13 -0.55 8.29 8.28 3h42B1 TYR 293 HA -0.03 -0.01 -0.04 -0.75 4.56 3.72 3h42B1 TYR 293 HB2 -0.08 0.13 -0.15 -0.04 3.06 2.91 3h42B1 TYR 293 HB3 -0.09 -0.04 0.08 -0.04 2.98 2.90 3h42B1 TYR 293 HD2 -0.03 0.04 -0.14 -0.04 7.15 6.98 3h42B1 TYR 293 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.72 3h42B1 SER 294 H -0.48 0.17 0.07 -0.55 8.46 7.67 3h42B1 SER 294 HA -0.31 0.19 0.88 -0.75 4.49 4.49 3h42B1 SER 294 HB2 -0.12 0.14 -0.03 -0.04 3.95 3.90 3h42B1 SER 294 HB3 -0.16 0.03 0.10 -0.04 3.93 3.86 3h42B1 ARG 295 H -0.27 0.24 0.09 -0.55 8.46 7.97 3h42B1 ARG 295 HA -0.21 0.16 0.42 -0.75 4.34 3.96 3h42B1 ARG 295 HB2 0.06 0.10 0.09 -0.04 1.90 2.10 3h42B1 ARG 295 HB3 -0.04 -0.03 0.16 -0.04 1.80 1.85 3h42B1 ARG 295 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 3h42B1 ARG 295 HG3 -0.02 -0.02 -0.39 -0.04 1.67 1.20 3h42B1 ARG 295 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3h42B1 ARG 295 HD3 0.07 0.03 0.01 -0.04 3.22 3.28 3h42B1 VAL 296 H -0.09 0.08 -0.09 -0.55 8.24 7.59 3h42B1 VAL 296 HA -0.04 0.16 0.34 -0.75 4.13 3.83 3h42B1 VAL 296 HB -0.03 0.04 0.07 -0.04 2.12 2.15 3h42B1 VAL 296 HG13 -0.05 -0.00 -0.05 -0.04 0.97 0.83 3h42B1 VAL 296 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.86 3h42B1 LEU 297 H -0.10 0.02 -0.27 -0.55 8.37 7.47 3h42B1 LEU 297 HA -0.04 0.10 0.41 -0.75 4.35 4.06 3h42B1 LEU 297 HB2 -0.06 -0.07 0.05 -0.04 1.64 1.51 3h42B1 LEU 297 HB3 -0.10 0.04 0.04 -0.04 1.64 1.59 3h42B1 LEU 297 HG -0.03 0.05 -0.18 -0.04 1.64 1.43 3h42B1 LEU 297 HD13 -0.03 0.01 -0.03 -0.04 0.93 0.85 3h42B1 LEU 297 HD23 -0.02 -0.01 -0.17 -0.04 0.89 0.65 3h42B1 ASN 298 H -0.13 0.52 -0.11 -0.55 8.53 8.26 3h42B1 ASN 298 HA -0.03 0.05 0.53 -0.75 4.76 4.56 3h42B1 ASN 298 HB2 -0.09 0.09 0.14 -0.04 2.88 2.98 3h42B1 ASN 298 HB3 0.01 0.03 0.01 -0.04 2.79 2.79 3h42B1 ASN 298 HD21 0.16 -0.01 -0.21 -0.04 7.03 6.93 3h42B1 ASN 298 HD22 0.19 0.06 -0.12 -0.04 7.74 7.83 3h42B1 ALA 299 H -0.04 0.43 -0.22 -0.55 8.40 8.02 3h42B1 ALA 299 HA -0.01 0.06 0.46 -0.75 4.34 4.10 3h42B1 ALA 299 HB3 -0.01 0.02 0.10 -0.04 1.41 1.47 3h42B1 ALA 300 H -0.03 0.52 -0.09 -0.55 8.40 8.26 3h42B1 ALA 300 HA -0.02 0.05 0.44 -0.75 4.34 4.05 3h42B1 ALA 300 HB3 -0.03 0.01 0.08 -0.04 1.41 1.44 3h42B1 CYS 301 H -0.02 0.41 -0.27 -0.55 8.50 8.07 3h42B1 CYS 301 HA -0.02 0.05 0.42 -0.75 4.58 4.27 3h42B1 CYS 301 HB2 -0.01 0.08 0.18 -0.04 2.97 3.17 3h42B1 CYS 301 HB3 -0.01 0.01 -0.04 -0.04 2.97 2.90 3h42B1 GLN 302 H -0.01 0.54 -0.08 -0.55 8.47 8.38 3h42B1 GLN 302 HA -0.00 0.02 0.42 -0.75 4.36 4.05 3h42B1 GLN 302 HB2 0.01 -0.01 0.14 -0.04 2.15 2.24 3h42B1 GLN 302 HB3 -0.00 0.07 0.18 -0.04 2.02 2.23 3h42B1 GLN 302 HG2 0.00 0.02 -0.26 -0.04 2.40 2.12 3h42B1 GLN 302 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 3h42B1 GLN 302 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 3h42B1 GLN 302 HE22 0.01 -0.02 0.02 -0.04 7.69 7.66 3h42B1 ARG 303 H -0.01 0.52 -0.19 -0.55 8.46 8.23 3h42B1 ARG 303 HA -0.01 0.02 0.38 -0.75 4.34 3.98 3h42B1 ARG 303 HB2 -0.01 0.16 0.17 -0.04 1.90 2.17 3h42B1 ARG 303 HB3 -0.02 0.05 0.01 -0.04 1.80 1.80 3h42B1 ARG 303 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 3h42B1 ARG 303 HG3 -0.01 -0.06 -0.00 -0.04 1.67 1.56 3h42B1 ARG 303 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.08 3h42B1 ARG 303 HD3 -0.01 0.02 0.00 -0.04 3.22 3.19 3h42B1 LEU 304 H -0.02 0.41 -0.26 -0.55 8.37 7.95 3h42B1 LEU 304 HA -0.03 0.06 0.49 -0.75 4.35 4.11 3h42B1 LEU 304 HB2 -0.03 0.09 0.17 -0.04 1.64 1.83 3h42B1 LEU 304 HB3 -0.04 0.01 -0.10 -0.04 1.64 1.47 3h42B1 LEU 304 HG -0.05 -0.03 -0.02 -0.04 1.64 1.50 3h42B1 LEU 304 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.76 3h42B1 LEU 304 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.73 3h42B1 ALA 305 H -0.01 0.50 -0.11 -0.55 8.40 8.23 3h42B1 ALA 305 HA -0.01 0.27 0.51 -0.75 4.34 4.35 3h42B1 ALA 305 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 3h42B1 ARG 306 H -0.01 0.47 -0.20 -0.55 8.46 8.17 3h42B1 ARG 306 HA -0.00 0.03 0.56 -0.75 4.34 4.17 3h42B1 ARG 306 HB2 -0.01 0.10 0.10 -0.04 1.90 2.05 3h42B1 ARG 306 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.84 3h42B1 ARG 306 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 3h42B1 ARG 306 HG3 -0.00 0.27 0.08 -0.04 1.67 1.98 3h42B1 ARG 306 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 3h42B1 ARG 306 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 3h42B1 ALA 307 H -0.01 0.31 -0.50 -0.55 8.40 7.66 3h42B1 ALA 307 HA -0.01 0.10 0.79 -0.75 4.34 4.46 3h42B1 ALA 307 HB3 -0.02 0.01 0.15 -0.04 1.41 1.51 3h42B1 GLY 308 H -0.01 0.33 -0.42 -0.55 8.43 7.79 3h42B1 GLY 308 HA2 -0.00 -0.08 0.31 -0.51 4.01 3.73 3h42B1 GLY 308 HA3 -0.00 0.13 0.52 -0.51 4.01 4.14 3h42B1 VAL 309 H -0.01 0.26 0.03 -0.55 8.24 7.97 3h42B1 VAL 309 HA -0.00 0.25 0.87 -0.75 4.13 4.49 3h42B1 VAL 309 HB -0.03 -0.08 -0.19 -0.04 2.12 1.78 3h42B1 VAL 309 HG13 -0.02 -0.01 -0.28 -0.04 0.97 0.61 3h42B1 VAL 309 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.74 3h42B1 VAL 310 H 0.01 0.59 0.33 -0.55 8.24 8.61 3h42B1 VAL 310 HA -0.00 0.10 0.89 -0.75 4.13 4.37 3h42B1 VAL 310 HB 0.01 -0.00 0.23 -0.04 2.12 2.31 3h42B1 VAL 310 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.77 3h42B1 VAL 310 HG23 0.00 0.02 -0.03 -0.04 0.95 0.90 3h42B1 LEU 311 H -0.00 0.26 0.17 -0.55 8.37 8.25 3h42B1 LEU 311 HA -0.00 0.24 1.05 -0.75 4.35 4.89 3h42B1 LEU 311 HB2 -0.01 0.01 0.11 -0.04 1.64 1.72 3h42B1 LEU 311 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3h42B1 LEU 311 HG -0.02 0.02 -0.11 -0.04 1.64 1.50 3h42B1 LEU 311 HD13 -0.02 -0.01 -0.29 -0.04 0.93 0.56 3h42B1 LEU 311 HD23 -0.02 -0.03 -0.05 -0.04 0.89 0.75 3h42B1 VAL 312 H 0.00 0.75 0.41 -0.55 8.24 8.85 3h42B1 VAL 312 HA -0.01 0.32 1.06 -0.75 4.13 4.74 3h42B1 VAL 312 HB -0.00 -0.09 0.05 -0.04 2.12 2.04 3h42B1 VAL 312 HG13 -0.01 0.00 -0.11 -0.04 0.97 0.81 3h42B1 VAL 312 HG23 -0.01 0.02 -0.28 -0.04 0.95 0.65 3h42B1 THR 313 H -0.01 0.79 0.32 -0.55 8.28 8.84 3h42B1 THR 313 HA 0.00 0.10 0.95 -0.75 4.39 4.69 3h42B1 THR 313 HB 0.00 -0.05 -0.23 -0.04 4.32 3.99 3h42B1 THR 313 HG23 0.00 0.02 -0.42 -0.04 1.22 0.78 3h42B1 ALA 314 H 0.01 0.26 0.22 -0.55 8.40 8.34 3h42B1 ALA 314 HA -0.02 0.24 0.65 -0.75 4.34 4.46 3h42B1 ALA 314 HB3 -0.00 -0.06 -0.14 -0.04 1.41 1.17 3h42B1 ALA 315 H -0.06 0.53 0.24 -0.55 8.40 8.55 3h42B1 ALA 315 HA -0.05 0.16 0.43 -0.75 4.34 4.13 3h42B1 ALA 315 HB3 -0.12 -0.02 -0.15 -0.04 1.41 1.08 3h42B1 GLY 316 H -0.08 -0.04 -0.22 -0.55 8.43 7.54 3h42B1 GLY 316 HA2 -0.16 0.02 0.24 -0.51 4.01 3.60 3h42B1 GLY 316 HA3 -0.23 0.26 0.79 -0.51 4.01 4.32 3h42B1 ASN 317 H -0.83 0.20 0.07 -0.55 8.53 7.42 3h42B1 ASN 317 HA -0.20 0.19 0.60 -0.75 4.76 4.60 3h42B1 ASN 317 HB2 -0.67 0.05 0.08 -0.04 2.88 2.31 3h42B1 ASN 317 HB3 -0.28 0.06 0.16 -0.04 2.79 2.69 3h42B1 ASN 317 HD21 -0.07 -0.10 0.08 -0.04 7.03 6.90 3h42B1 ASN 317 HD22 -0.16 0.12 0.04 -0.04 7.74 7.70 3h42B1 PHE 318 H -0.22 0.08 -0.28 -0.55 8.34 7.37 3h42B1 PHE 318 HA -0.00 0.20 0.63 -0.75 4.62 4.69 3h42B1 PHE 318 HB2 -0.20 -0.00 -0.08 -0.04 3.15 2.83 3h42B1 PHE 318 HB3 0.01 0.07 0.06 -0.04 3.06 3.16 3h42B1 PHE 318 HD2 -0.37 0.07 -0.07 -0.04 7.28 6.86 3h42B1 PHE 318 HE2 -0.06 0.04 -0.05 -0.04 7.38 7.26 3h42B1 PHE 318 HZ -0.00 0.05 -0.03 -0.04 7.32 7.30 3h42B1 ARG 319 H 0.07 0.65 -0.39 -0.55 8.46 8.25 3h42B1 ARG 319 HA 0.30 0.34 -0.00 -0.75 4.34 4.22 3h42B1 ARG 319 HB2 0.19 -0.19 -0.24 -0.04 1.90 1.63 3h42B1 ARG 319 HB3 0.12 0.09 0.05 -0.04 1.80 2.02 3h42B1 ARG 319 HG2 0.10 -0.04 0.04 -0.04 1.67 1.73 3h42B1 ARG 319 HG3 0.22 0.09 -0.11 -0.04 1.67 1.82 3h42B1 ARG 319 HD2 0.01 -0.01 -0.30 -0.04 3.22 2.88 3h42B1 ARG 319 HD3 -0.13 0.03 -0.03 -0.04 3.22 3.05 3h42B1 ASP 320 H -0.28 0.06 -0.14 -0.55 8.40 7.49 3h42B1 ASP 320 HA -0.04 0.20 0.72 -0.75 4.63 4.76 3h42B1 ASP 320 HB2 0.14 0.21 -0.40 -0.04 2.71 2.62 3h42B1 ASP 320 HB3 0.17 -0.06 -0.24 -0.04 2.70 2.52 3h42B1 ASP 321 H 0.01 0.17 0.10 -0.55 8.40 8.12 3h42B1 ASP 321 HA -0.15 0.21 0.63 -0.75 4.63 4.57 3h42B1 ASP 321 HB2 0.14 0.06 0.10 -0.04 2.71 2.97 3h42B1 ASP 321 HB3 0.06 -0.01 0.17 -0.04 2.70 2.89 3h42B1 ALA 322 H -0.06 0.75 0.33 -0.55 8.40 8.87 3h42B1 ALA 322 HA 0.18 0.05 0.25 -0.75 4.34 4.06 3h42B1 ALA 322 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.31 3h42B1 CYS 323 H 0.07 0.01 -0.55 -0.55 8.50 7.49 3h42B1 CYS 323 HA 0.08 0.21 0.48 -0.75 4.58 4.60 3h42B1 CYS 323 HB2 0.03 -0.04 -0.00 -0.04 2.97 2.91 3h42B1 CYS 323 HB3 0.01 0.05 0.13 -0.04 2.97 3.13 3h42B1 LEU 324 H 0.09 0.45 -0.34 -0.55 8.37 8.02 3h42B1 LEU 324 HA -0.11 0.14 0.77 -0.75 4.35 4.39 3h42B1 LEU 324 HB2 -0.42 0.08 0.04 -0.04 1.64 1.31 3h42B1 LEU 324 HB3 -0.36 -0.07 0.17 -0.04 1.64 1.34 3h42B1 LEU 324 HG -0.03 -0.04 -0.03 -0.04 1.64 1.50 3h42B1 LEU 324 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 3h42B1 LEU 324 HD23 -0.09 0.02 -0.01 -0.04 0.89 0.76 3h42B1 TYR 325 H 0.16 0.44 -0.30 -0.55 8.29 8.04 3h42B1 TYR 325 HA 0.05 0.15 0.88 -0.75 4.56 4.88 3h42B1 TYR 325 HB2 0.05 0.14 0.04 -0.04 3.06 3.24 3h42B1 TYR 325 HB3 0.06 0.03 0.07 -0.04 2.98 3.09 3h42B1 TYR 325 HD2 0.01 0.06 -0.14 -0.04 7.15 7.05 3h42B1 TYR 325 HE2 -0.25 -0.01 -0.18 -0.04 6.85 6.36 3h42B1 SER 326 H 0.12 0.54 -0.02 -0.55 8.46 8.55 3h42B1 SER 326 HA 0.06 0.01 0.64 -0.75 4.49 4.45 3h42B1 SER 326 HB2 -0.05 0.14 -0.01 -0.04 3.95 3.98 3h42B1 SER 326 HB3 -0.05 0.03 0.01 -0.04 3.93 3.88 3h42B1 PRO 327 HA 0.01 -0.03 0.28 -0.51 4.44 4.19 3h42B1 PRO 327 HB2 0.01 0.12 0.01 -0.04 2.28 2.38 3h42B1 PRO 327 HB3 -0.01 -0.01 -0.00 -0.04 2.02 1.96 3h42B1 PRO 327 HG2 0.02 0.14 0.00 -0.04 2.03 2.15 3h42B1 PRO 327 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 3h42B1 PRO 327 HD2 0.04 0.34 0.35 -0.04 3.68 4.36 3h42B1 PRO 327 HD3 0.02 -0.00 0.07 -0.04 3.65 3.69 3h42B1 ALA 328 H 0.07 0.07 -0.29 -0.55 8.40 7.71 3h42B1 ALA 328 HA 0.03 0.10 0.22 -0.75 4.34 3.92 3h42B1 ALA 328 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 3h42B1 SER 329 H 0.10 0.17 -0.19 -0.55 8.46 8.00 3h42B1 SER 329 HA 0.08 0.11 0.33 -0.75 4.49 4.26 3h42B1 SER 329 HB2 0.15 -0.05 0.16 -0.04 3.95 4.17 3h42B1 SER 329 HB3 0.15 -0.02 0.15 -0.04 3.93 4.17 3h42B1 ALA 330 H 0.05 0.44 -0.37 -0.55 8.40 7.97 3h42B1 ALA 330 HA 0.05 0.02 0.59 -0.75 4.34 4.25 3h42B1 ALA 330 HB3 0.01 -0.03 0.11 -0.04 1.41 1.47 3h42B1 PRO 331 HA 0.03 0.21 0.32 -0.51 4.44 4.49 3h42B1 PRO 331 HB2 0.03 -0.04 0.04 -0.04 2.28 2.27 3h42B1 PRO 331 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 3h42B1 PRO 331 HG2 0.04 -0.03 0.10 -0.04 2.03 2.10 3h42B1 PRO 331 HG3 0.05 0.11 0.13 -0.04 2.03 2.27 3h42B1 PRO 331 HD2 0.04 -0.01 0.23 -0.04 3.68 3.89 3h42B1 PRO 331 HD3 0.06 0.19 0.38 -0.04 3.65 4.24 3h42B1 GLU 332 H 0.02 0.01 -0.13 -0.55 8.60 7.95 3h42B1 GLU 332 HA 0.01 0.13 0.42 -0.75 4.29 4.10 3h42B1 GLU 332 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 3h42B1 GLU 332 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 3h42B1 GLU 332 HG2 0.01 0.02 -0.19 -0.04 2.34 2.13 3h42B1 GLU 332 HG3 0.00 0.01 0.07 -0.04 2.34 2.37 3h42B1 VAL 333 H 0.01 0.20 -0.58 -0.55 8.24 7.32 3h42B1 VAL 333 HA -0.00 0.10 0.75 -0.75 4.13 4.23 3h42B1 VAL 333 HB 0.01 0.23 -0.03 -0.04 2.12 2.29 3h42B1 VAL 333 HG13 -0.00 -0.02 -0.41 -0.04 0.97 0.50 3h42B1 VAL 333 HG23 0.00 -0.07 -0.11 -0.04 0.95 0.72 3h42B1 ILE 334 H -0.01 0.68 0.32 -0.55 8.25 8.70 3h42B1 ILE 334 HA -0.01 0.13 0.74 -0.75 4.18 4.28 3h42B1 ILE 334 HB -0.01 -0.02 0.22 -0.04 1.89 2.04 3h42B1 ILE 334 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.44 3h42B1 ILE 334 HG13 -0.01 0.04 0.04 -0.04 1.21 1.24 3h42B1 ILE 334 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3h42B1 ILE 334 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 3h42B1 THR 335 H -0.03 0.24 0.25 -0.55 8.28 8.19 3h42B1 THR 335 HA -0.03 0.14 0.67 -0.75 4.39 4.41 3h42B1 THR 335 HB -0.05 0.06 0.37 -0.04 4.32 4.66 3h42B1 THR 335 HG23 -0.05 -0.06 -0.23 -0.04 1.22 0.83 3h42B1 VAL 336 H -0.06 0.51 0.28 -0.55 8.24 8.42 3h42B1 VAL 336 HA -0.17 0.43 1.05 -0.75 4.13 4.69 3h42B1 VAL 336 HB -0.04 -0.16 0.03 -0.04 2.12 1.91 3h42B1 VAL 336 HG13 -0.04 0.09 -0.32 -0.04 0.97 0.66 3h42B1 VAL 336 HG23 -0.03 0.05 -0.21 -0.04 0.95 0.71 3h42B1 GLY 337 H -0.53 0.61 0.35 -0.55 8.43 8.31 3h42B1 GLY 337 HA2 -0.12 -0.07 0.85 -0.51 4.01 4.16 3h42B1 GLY 337 HA3 -0.55 0.15 0.38 -0.51 4.01 3.49 3h42B1 ALA 338 H 0.19 0.13 0.23 -0.55 8.40 8.41 3h42B1 ALA 338 HA 0.10 0.47 1.03 -0.75 4.34 5.19 3h42B1 ALA 338 HB3 0.05 -0.06 -0.05 -0.04 1.41 1.31 3h42B1 THR 339 H 0.09 0.63 0.18 -0.55 8.28 8.63 3h42B1 THR 339 HA -0.11 0.20 0.79 -0.75 4.39 4.51 3h42B1 THR 339 HB -0.05 -0.02 -0.25 -0.04 4.32 3.96 3h42B1 THR 339 HG23 -0.18 -0.00 -0.50 -0.04 1.22 0.49 3h42B1 ASN 340 H -0.12 0.53 0.11 -0.55 8.53 8.51 3h42B1 ASN 340 HA 0.04 0.12 0.87 -0.75 4.76 5.04 3h42B1 ASN 340 HB2 -0.23 -0.10 0.19 -0.04 2.88 2.69 3h42B1 ASN 340 HB3 -0.11 0.02 -0.02 -0.04 2.79 2.65 3h42B1 ASN 340 HD21 -0.15 0.06 -0.09 -0.04 7.03 6.81 3h42B1 ASN 340 HD22 -0.13 -0.00 -0.06 -0.04 7.74 7.51 3h42B1 ALA 341 H -0.72 0.15 0.15 -0.55 8.40 7.43 3h42B1 ALA 341 HA -1.51 0.18 0.35 -0.75 4.34 2.61 3h42B1 ALA 341 HB3 -1.13 0.02 0.11 -0.04 1.41 0.37 3h42B1 GLN 342 H -0.29 -0.05 -0.31 -0.55 8.47 7.27 3h42B1 GLN 342 HA -0.14 0.27 0.76 -0.75 4.36 4.50 3h42B1 GLN 342 HB2 -0.15 -0.10 0.00 -0.04 2.15 1.86 3h42B1 GLN 342 HB3 -0.11 0.08 0.13 -0.04 2.02 2.08 3h42B1 GLN 342 HG2 -0.11 0.02 -0.00 -0.04 2.40 2.26 3h42B1 GLN 342 HG3 -0.14 0.10 -0.07 -0.04 2.39 2.24 3h42B1 GLN 342 HE21 -0.25 -0.03 -0.03 -0.04 6.97 6.61 3h42B1 GLN 342 HE22 -0.21 0.11 -0.12 -0.04 7.69 7.43 3h42B1 ASP 343 H -0.13 0.50 -0.49 -0.55 8.40 7.73 3h42B1 ASP 343 HA -0.04 0.06 0.15 -0.75 4.63 4.05 3h42B1 ASP 343 HB2 -0.06 0.24 -0.26 -0.04 2.71 2.58 3h42B1 ASP 343 HB3 -0.06 -0.05 -0.00 -0.04 2.70 2.55 3h42B1 GLN 344 H -0.18 -0.13 -0.40 -0.55 8.47 7.21 3h42B1 GLN 344 HA -0.30 0.24 0.87 -0.75 4.36 4.41 3h42B1 GLN 344 HB2 -0.22 -0.13 -0.06 -0.04 2.15 1.70 3h42B1 GLN 344 HB3 -0.32 0.09 0.04 -0.04 2.02 1.80 3h42B1 GLN 344 HG2 -0.14 0.03 -0.17 -0.04 2.40 2.08 3h42B1 GLN 344 HG3 -0.12 -0.03 -0.03 -0.04 2.39 2.17 3h42B1 GLN 344 HE21 -0.11 0.24 0.07 -0.04 6.97 7.13 3h42B1 GLN 344 HE22 -0.11 0.45 -0.17 -0.04 7.69 7.82 3h42B1 PRO 345 HA -0.49 0.19 0.52 -0.51 4.44 4.14 3h42B1 PRO 345 HB2 -3.32 0.02 -0.05 -0.04 2.28 -1.11 3h42B1 PRO 345 HB3 -1.03 0.06 0.02 -0.04 2.02 1.04 3h42B1 PRO 345 HG2 -1.29 0.02 -0.04 -0.04 2.03 0.69 3h42B1 PRO 345 HG3 -0.77 0.08 -0.03 -0.04 2.03 1.26 3h42B1 PRO 345 HD2 -0.87 0.08 0.15 -0.04 3.68 2.99 3h42B1 PRO 345 HD3 -0.55 0.14 0.19 -0.04 3.65 3.38 3h42B1 VAL 346 H -0.21 0.46 0.21 -0.55 8.24 8.15 3h42B1 VAL 346 HA -0.12 0.03 0.33 -0.75 4.13 3.61 3h42B1 VAL 346 HB -0.01 -0.11 -0.04 -0.04 2.12 1.92 3h42B1 VAL 346 HG13 0.02 0.01 -0.24 -0.04 0.97 0.71 3h42B1 VAL 346 HG23 -0.01 0.00 -0.55 -0.04 0.95 0.36 3h42B1 THR 347 H 0.05 0.11 0.18 -0.55 8.28 8.06 3h42B1 THR 347 HA 0.32 0.28 1.02 -0.75 4.39 5.26 3h42B1 THR 347 HB 0.16 0.19 0.00 -0.04 4.32 4.64 3h42B1 THR 347 HG23 0.40 0.02 -0.04 -0.04 1.22 1.56 3h42B1 LEU 348 H 0.12 0.68 -0.38 -0.55 8.37 8.24 3h42B1 LEU 348 HA 0.04 0.10 0.77 -0.75 4.35 4.49 3h42B1 LEU 348 HB2 0.01 0.02 -0.03 -0.04 1.64 1.59 3h42B1 LEU 348 HB3 -0.00 -0.01 -0.04 -0.04 1.64 1.54 3h42B1 LEU 348 HG 0.05 -0.03 -0.65 -0.04 1.64 0.97 3h42B1 LEU 348 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 3h42B1 LEU 348 HD23 0.01 0.05 -0.18 -0.04 0.89 0.73 3h42B1 GLY 349 H 0.03 0.13 0.03 -0.55 8.43 8.08 3h42B1 GLY 349 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 3h42B1 GLY 349 HA3 0.03 0.02 0.63 -0.51 4.01 4.17 3h42B1 THR 350 H 0.04 0.10 0.16 -0.55 8.28 8.03 3h42B1 THR 350 HA 0.03 0.17 0.65 -0.75 4.39 4.49 3h42B1 THR 350 HB 0.02 0.04 0.15 -0.04 4.32 4.48 3h42B1 THR 350 HG23 0.02 -0.02 0.00 -0.04 1.22 1.19 3h42B1 LEU 351 H 0.06 0.35 -0.30 -0.55 8.37 7.93 3h42B1 LEU 351 HA 0.08 0.24 0.73 -0.75 4.35 4.65 3h42B1 LEU 351 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 3h42B1 LEU 351 HB3 0.09 -0.12 0.04 -0.04 1.64 1.62 3h42B1 LEU 351 HG 0.08 -0.15 -0.11 -0.04 1.64 1.41 3h42B1 LEU 351 HD13 0.19 -0.02 0.01 -0.04 0.93 1.08 3h42B1 LEU 351 HD23 0.08 0.10 -0.15 -0.04 0.89 0.88 3h42B1 GLY 352 H 0.10 0.30 0.02 -0.55 8.43 8.30 3h42B1 GLY 352 HA2 0.13 -0.09 0.25 -0.51 4.01 3.79 3h42B1 GLY 352 HA3 0.41 0.34 0.60 -0.51 4.01 4.85 3h42B1 THR 353 H 0.18 0.50 0.18 -0.55 8.28 8.60 3h42B1 THR 353 HA 0.05 -0.00 0.48 -0.75 4.39 4.17 3h42B1 THR 353 HB 0.08 -0.08 0.29 -0.04 4.32 4.57 3h42B1 THR 353 HG23 0.08 0.08 0.04 -0.04 1.22 1.39 3h42B1 ASN 354 H -0.02 0.38 0.24 -0.55 8.53 8.58 3h42B1 ASN 354 HA -0.27 -0.07 0.64 -0.75 4.76 4.31 3h42B1 ASN 354 HB2 -0.12 -0.02 -0.17 -0.04 2.88 2.53 3h42B1 ASN 354 HB3 -0.19 0.02 0.04 -0.04 2.79 2.62 3h42B1 ASN 354 HD21 -0.85 -0.13 -0.12 -0.04 7.03 5.90 3h42B1 ASN 354 HD22 -0.29 0.66 0.09 -0.04 7.74 8.16 3h42B1 PHE 355 H -0.67 0.46 0.32 -0.55 8.34 7.90 3h42B1 PHE 355 HA 0.01 0.22 0.69 -0.75 4.62 4.78 3h42B1 PHE 355 HB2 -0.38 -0.06 0.07 -0.04 3.15 2.74 3h42B1 PHE 355 HB3 0.06 0.12 -0.21 -0.04 3.06 2.99 3h42B1 PHE 355 HD2 0.37 0.06 -0.34 -0.04 7.28 7.33 3h42B1 PHE 355 HE2 0.11 0.01 -0.27 -0.04 7.38 7.19 3h42B1 PHE 355 HZ 0.08 0.07 -0.19 -0.04 7.32 7.23 3h42B1 GLY 356 H 0.02 0.25 0.09 -0.55 8.43 8.24 3h42B1 GLY 356 HA2 0.01 0.10 0.24 -0.51 4.01 3.85 3h42B1 GLY 356 HA3 0.09 -0.01 0.75 -0.51 4.01 4.32 3h42B1 ARG 357 H -0.02 0.04 0.14 -0.55 8.46 8.06 3h42B1 ARG 357 HA -0.07 0.50 0.38 -0.75 4.34 4.40 3h42B1 ARG 357 HB2 0.07 0.11 0.15 -0.04 1.90 2.19 3h42B1 ARG 357 HB3 -0.11 -0.05 0.14 -0.04 1.80 1.74 3h42B1 ARG 357 HG2 0.03 -0.20 0.09 -0.04 1.67 1.55 3h42B1 ARG 357 HG3 0.05 0.04 -0.17 -0.04 1.67 1.56 3h42B1 ARG 357 HD2 0.16 0.25 -0.27 -0.04 3.22 3.32 3h42B1 ARG 357 HD3 0.16 0.03 -0.14 -0.04 3.22 3.23 3h42B1 CYS 358 H 0.01 -0.15 -0.40 -0.55 8.50 7.41 3h42B1 CYS 358 HA 0.02 0.25 0.60 -0.75 4.58 4.70 3h42B1 CYS 358 HB2 0.03 -0.24 -0.25 -0.04 2.97 2.47 3h42B1 CYS 358 HB3 0.03 0.23 -0.13 -0.04 2.97 3.07 3h42B1 VAL 359 H -0.04 0.21 -0.36 -0.55 8.24 7.50 3h42B1 VAL 359 HA -0.11 0.06 0.66 -0.75 4.13 3.98 3h42B1 VAL 359 HB -0.15 0.15 0.03 -0.04 2.12 2.11 3h42B1 VAL 359 HG13 -0.62 -0.01 -0.19 -0.04 0.97 0.10 3h42B1 VAL 359 HG23 -0.12 -0.05 -0.28 -0.04 0.95 0.45 3h42B1 ASP 360 H -0.10 0.48 0.36 -0.55 8.40 8.59 3h42B1 ASP 360 HA -0.02 0.16 0.61 -0.75 4.63 4.63 3h42B1 ASP 360 HB2 -0.04 -0.03 0.18 -0.04 2.71 2.78 3h42B1 ASP 360 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.68 3h42B1 LEU 361 H -0.16 0.36 0.28 -0.55 8.37 8.30 3h42B1 LEU 361 HA 0.02 0.12 0.33 -0.75 4.35 4.07 3h42B1 LEU 361 HB2 0.06 -0.00 0.01 -0.04 1.64 1.66 3h42B1 LEU 361 HB3 0.01 0.17 -0.25 -0.04 1.64 1.53 3h42B1 LEU 361 HG -0.01 0.02 -0.39 -0.04 1.64 1.23 3h42B1 LEU 361 HD13 0.02 0.00 -0.18 -0.04 0.93 0.73 3h42B1 LEU 361 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.60 3h42B1 PHE 362 H 0.26 0.67 0.25 -0.55 8.34 8.96 3h42B1 PHE 362 HA -0.00 0.13 0.91 -0.75 4.62 4.90 3h42B1 PHE 362 HB2 0.01 0.18 0.03 -0.04 3.15 3.32 3h42B1 PHE 362 HB3 -0.01 -0.13 -0.24 -0.04 3.06 2.64 3h42B1 PHE 362 HD2 0.01 0.02 -0.21 -0.04 7.28 7.06 3h42B1 PHE 362 HE2 0.05 0.15 -0.05 -0.04 7.38 7.48 3h42B1 PHE 362 HZ -0.07 -0.07 -0.04 -0.04 7.32 7.10 3h42B1 ALA 363 H 0.11 0.48 0.29 -0.55 8.40 8.74 3h42B1 ALA 363 HA 0.00 0.16 0.57 -0.75 4.34 4.31 3h42B1 ALA 363 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.32 3h42B1 PRO 364 HA 0.11 0.15 0.46 -0.51 4.44 4.64 3h42B1 PRO 364 HB2 -0.99 0.01 0.06 -0.04 2.28 1.32 3h42B1 PRO 364 HB3 -0.93 -0.03 0.06 -0.04 2.02 1.07 3h42B1 PRO 364 HG2 -0.57 0.22 0.11 -0.04 2.03 1.76 3h42B1 PRO 364 HG3 -0.25 0.07 0.03 -0.04 2.03 1.85 3h42B1 PRO 364 HD2 -0.46 0.13 0.17 -0.04 3.68 3.48 3h42B1 PRO 364 HD3 -0.15 0.22 0.16 -0.04 3.65 3.84 3h42B1 GLY 365 H 0.16 0.47 0.38 -0.55 8.43 8.88 3h42B1 GLY 365 HA2 0.06 0.17 0.72 -0.51 4.01 4.45 3h42B1 GLY 365 HA3 0.05 -0.06 0.32 -0.51 4.01 3.82 3h42B1 GLU 366 H 0.32 0.24 0.18 -0.55 8.60 8.79 3h42B1 GLU 366 HA 0.11 0.08 0.99 -0.75 4.29 4.71 3h42B1 GLU 366 HB2 0.05 0.00 -0.08 -0.04 2.09 2.02 3h42B1 GLU 366 HB3 0.08 -0.06 0.12 -0.04 1.99 2.09 3h42B1 GLU 366 HG2 0.03 0.04 -0.17 -0.04 2.34 2.20 3h42B1 GLU 366 HG3 0.04 -0.02 0.07 -0.04 2.34 2.38 3h42B1 ASP 367 H 0.11 0.11 -0.05 -0.55 8.40 8.02 3h42B1 ASP 367 HA 0.13 -0.02 0.19 -0.75 4.63 4.18 3h42B1 ASP 367 HB2 0.08 -0.04 -0.10 -0.04 2.71 2.61 3h42B1 ASP 367 HB3 0.24 0.16 -0.20 -0.04 2.70 2.86 3h42B1 ILE 368 H 0.16 0.51 0.02 -0.55 8.25 8.39 3h42B1 ILE 368 HA 0.11 0.12 0.66 -0.75 4.18 4.31 3h42B1 ILE 368 HB 0.23 -0.05 0.05 -0.04 1.89 2.08 3h42B1 ILE 368 HG12 0.17 -0.16 -0.53 -0.04 1.49 0.93 3h42B1 ILE 368 HG13 0.16 0.04 -0.27 -0.04 1.21 1.09 3h42B1 ILE 368 HG23 0.12 0.05 -0.18 -0.04 0.93 0.88 3h42B1 ILE 368 HD13 -0.02 0.01 -0.32 -0.04 0.88 0.50 3h42B1 ILE 369 H 0.07 0.14 0.17 -0.55 8.25 8.08 3h42B1 ILE 369 HA 0.19 0.04 0.32 -0.75 4.18 3.98 3h42B1 ILE 369 HB 0.08 -0.03 0.04 -0.04 1.89 1.94 3h42B1 ILE 369 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.35 3h42B1 ILE 369 HG13 0.20 0.03 -0.15 -0.04 1.21 1.24 3h42B1 ILE 369 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 3h42B1 ILE 369 HD13 0.13 -0.02 -0.21 -0.04 0.88 0.74 3h42B1 GLY 370 H 0.24 0.37 0.31 -0.55 8.43 8.80 3h42B1 GLY 370 HA2 -0.01 0.08 0.38 -0.51 4.01 3.96 3h42B1 GLY 370 HA3 -0.60 0.12 0.29 -0.51 4.01 3.31 3h42B1 ALA 371 H -0.35 0.13 0.09 -0.55 8.40 7.72 3h42B1 ALA 371 HA -0.84 0.15 0.43 -0.75 4.34 3.33 3h42B1 ALA 371 HB3 -0.89 0.02 -0.02 -0.04 1.41 0.48 3h42B1 SER 372 H -0.24 0.69 0.23 -0.55 8.46 8.59 3h42B1 SER 372 HA -0.02 0.17 0.84 -0.75 4.49 4.72 3h42B1 SER 372 HB2 0.05 0.08 -0.24 -0.04 3.95 3.80 3h42B1 SER 372 HB3 0.03 0.03 -0.41 -0.04 3.93 3.54 3h42B1 SER 373 H -0.00 0.18 0.00 -0.55 8.46 8.10 3h42B1 SER 373 HA 0.06 0.15 0.30 -0.75 4.49 4.26 3h42B1 SER 373 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 3h42B1 SER 373 HB3 0.00 0.02 -0.11 -0.04 3.93 3.80 3h42B1 ASP 374 H 0.03 0.01 -0.54 -0.55 8.40 7.35 3h42B1 ASP 374 HA 0.02 0.06 0.40 -0.75 4.63 4.36 3h42B1 ASP 374 HB2 0.04 -0.02 -0.01 -0.04 2.71 2.68 3h42B1 ASP 374 HB3 0.03 0.04 -0.05 -0.04 2.70 2.67 3h42B1 CYS 375 H 0.05 0.39 -0.12 -0.55 8.50 8.26 3h42B1 CYS 375 HA -0.00 0.17 0.50 -0.75 4.58 4.50 3h42B1 CYS 375 HB2 -0.01 0.04 0.12 -0.04 2.97 3.08 3h42B1 CYS 375 HB3 0.01 0.09 -0.37 -0.04 2.97 2.65 3h42B1 SER 376 H -0.07 0.22 0.13 -0.55 8.46 8.19 3h42B1 SER 376 HA -0.31 0.05 0.16 -0.75 4.49 3.64 3h42B1 SER 376 HB2 -0.20 0.09 0.16 -0.04 3.95 3.96 3h42B1 SER 376 HB3 -0.10 0.03 0.04 -0.04 3.93 3.86 3h42B1 THR 377 H -0.13 0.00 -0.40 -0.55 8.28 7.20 3h42B1 THR 377 HA -0.24 0.19 0.97 -0.75 4.39 4.56 3h42B1 THR 377 HB 0.04 0.06 0.13 -0.04 4.32 4.50 3h42B1 THR 377 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.00 3h42B1 CYS 378 H -0.03 0.38 -0.05 -0.55 8.50 8.24 3h42B1 CYS 378 HA 0.15 0.10 0.47 -0.75 4.58 4.55 3h42B1 CYS 378 HB2 0.06 0.08 0.19 -0.04 2.97 3.25 3h42B1 CYS 378 HB3 0.07 0.04 0.04 -0.04 2.97 3.08 3h42B1 PHE 379 H 0.28 0.20 0.23 -0.55 8.34 8.49 3h42B1 PHE 379 HA 0.06 0.17 0.94 -0.75 4.62 5.04 3h42B1 PHE 379 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 3h42B1 PHE 379 HB3 0.04 -0.01 -0.03 -0.04 3.06 3.03 3h42B1 PHE 379 HD2 0.02 0.00 -0.23 -0.04 7.28 7.03 3h42B1 PHE 379 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 3h42B1 PHE 379 HZ 0.05 -0.05 -0.08 -0.04 7.32 7.20 3h42B1 VAL 380 H 0.21 0.84 0.30 -0.55 8.24 9.04 3h42B1 VAL 380 HA 0.13 0.10 0.65 -0.75 4.13 4.26 3h42B1 VAL 380 HB 0.08 -0.03 -0.21 -0.04 2.12 1.92 3h42B1 VAL 380 HG13 0.09 0.01 -0.25 -0.04 0.97 0.78 3h42B1 VAL 380 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 3h42B1 SER 381 H 0.08 0.15 0.13 -0.55 8.46 8.27 3h42B1 SER 381 HA 0.19 0.41 0.60 -0.75 4.49 4.93 3h42B1 SER 381 HB2 0.10 -0.01 -0.06 -0.04 3.95 3.94 3h42B1 SER 381 HB3 0.07 -0.03 -0.03 -0.04 3.93 3.91 3h42B1 GLN 382 H 0.06 0.55 0.23 -0.55 8.47 8.77 3h42B1 GLN 382 HA -0.06 0.15 0.82 -0.75 4.36 4.51 3h42B1 GLN 382 HB2 -0.67 0.07 -0.07 -0.04 2.15 1.44 3h42B1 GLN 382 HB3 -0.21 -0.02 0.01 -0.04 2.02 1.76 3h42B1 GLN 382 HG2 -0.17 0.05 -0.10 -0.04 2.40 2.14 3h42B1 GLN 382 HG3 -0.45 0.01 -0.58 -0.04 2.39 1.33 3h42B1 GLN 382 HE21 -0.07 -0.01 -0.19 -0.04 6.97 6.66 3h42B1 GLN 382 HE22 -0.11 -0.03 -0.13 -0.04 7.69 7.38 3h42B1 SER 383 H -0.02 0.24 0.20 -0.55 8.46 8.34 3h42B1 SER 383 HA 0.06 0.28 0.94 -0.75 4.49 5.01 3h42B1 SER 383 HB2 0.02 0.00 0.10 -0.04 3.95 4.03 3h42B1 SER 383 HB3 0.04 0.12 0.19 -0.04 3.93 4.23 3h42B1 GLY 384 H 0.04 0.84 0.36 -0.55 8.43 9.13 3h42B1 GLY 384 HA2 -0.00 0.05 0.31 -0.51 4.01 3.85 3h42B1 GLY 384 HA3 0.01 0.12 0.74 -0.51 4.01 4.37 3h42B1 THR 385 H -0.03 0.17 0.09 -0.55 8.28 7.96 3h42B1 THR 385 HA 0.01 0.18 0.47 -0.75 4.39 4.30 3h42B1 THR 385 HB -0.03 0.17 0.27 -0.04 4.32 4.68 3h42B1 THR 385 HG23 -0.02 0.03 0.11 -0.04 1.22 1.30 3h42B1 SER 386 H 0.03 0.05 -0.28 -0.55 8.46 7.70 3h42B1 SER 386 HA 0.03 0.07 0.48 -0.75 4.49 4.32 3h42B1 SER 386 HB2 0.10 -0.07 -0.01 -0.04 3.95 3.94 3h42B1 SER 386 HB3 -0.02 0.08 -0.12 -0.04 3.93 3.83 3h42B1 GLN 387 H 0.04 0.13 -0.31 -0.55 8.47 7.79 3h42B1 GLN 387 HA 0.06 0.07 0.27 -0.75 4.36 4.00 3h42B1 GLN 387 HB2 0.08 0.08 0.07 -0.04 2.15 2.34 3h42B1 GLN 387 HB3 0.16 0.12 -0.10 -0.04 2.02 2.16 3h42B1 GLN 387 HG2 0.15 0.07 -0.20 -0.04 2.40 2.38 3h42B1 GLN 387 HG3 0.21 0.06 -0.13 -0.04 2.39 2.49 3h42B1 GLN 387 HE21 -0.11 -0.04 -0.16 -0.04 6.97 6.62 3h42B1 GLN 387 HE22 0.03 0.08 -0.20 -0.04 7.69 7.56 3h42B1 ALA 388 H 0.05 0.08 -0.29 -0.55 8.40 7.69 3h42B1 ALA 388 HA 0.05 0.31 0.27 -0.75 4.34 4.22 3h42B1 ALA 388 HB3 0.02 -0.01 -0.10 -0.04 1.41 1.27 3h42B1 ALA 389 H 0.02 0.53 -0.17 -0.55 8.40 8.23 3h42B1 ALA 389 HA 0.00 0.06 0.26 -0.75 4.34 3.90 3h42B1 ALA 389 HB3 -0.00 0.01 -0.20 -0.04 1.41 1.18 3h42B1 ALA 390 H 0.02 0.41 -0.44 -0.55 8.40 7.84 3h42B1 ALA 390 HA -0.04 -0.01 0.31 -0.75 4.34 3.84 3h42B1 ALA 390 HB3 -0.08 0.04 0.01 -0.04 1.41 1.34 3h42B1 HIS 391 H 0.13 0.43 -0.32 -0.55 8.41 8.11 3h42B1 HIS 391 HA -0.08 0.07 0.42 -0.75 4.63 4.28 3h42B1 HIS 391 HB2 -0.06 0.20 0.18 -0.04 3.26 3.54 3h42B1 HIS 391 HB3 -0.08 -0.01 -0.04 -0.04 3.20 3.02 3h42B1 HIS 391 HD2 -0.17 0.07 -0.04 -0.04 6.97 6.78 3h42B1 HIS 391 HE1 -0.12 -0.17 -0.13 -0.04 7.75 7.28 3h42B1 VAL 392 H 0.05 0.39 -0.18 -0.55 8.24 7.95 3h42B1 VAL 392 HA 0.01 0.07 0.36 -0.75 4.13 3.81 3h42B1 VAL 392 HB 0.00 0.07 0.00 -0.04 2.12 2.15 3h42B1 VAL 392 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.79 3h42B1 VAL 392 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 3h42B1 ALA 393 H -0.02 0.41 -0.35 -0.55 8.40 7.90 3h42B1 ALA 393 HA -0.02 0.04 0.42 -0.75 4.34 4.03 3h42B1 ALA 393 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.34 3h42B1 GLY 394 H -0.07 0.47 -0.21 -0.55 8.43 8.08 3h42B1 GLY 394 HA2 -0.07 0.05 0.53 -0.51 4.01 4.01 3h42B1 GLY 394 HA3 -0.10 0.08 0.36 -0.51 4.01 3.84 3h42B1 ILE 395 H -0.04 0.51 -0.12 -0.55 8.25 8.04 3h42B1 ILE 395 HA -0.08 0.07 0.38 -0.75 4.18 3.79 3h42B1 ILE 395 HB -0.02 0.01 0.10 -0.04 1.89 1.94 3h42B1 ILE 395 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.34 3h42B1 ILE 395 HG13 -0.03 0.12 -0.01 -0.04 1.21 1.25 3h42B1 ILE 395 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 3h42B1 ILE 395 HD13 -0.01 -0.01 -0.26 -0.04 0.88 0.57 3h42B1 ALA 396 H -0.03 0.60 -0.19 -0.55 8.40 8.24 3h42B1 ALA 396 HA -0.01 0.02 0.39 -0.75 4.34 3.98 3h42B1 ALA 396 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3h42B1 ALA 397 H -0.04 0.38 -0.49 -0.55 8.40 7.70 3h42B1 ALA 397 HA -0.02 -0.01 0.27 -0.75 4.34 3.83 3h42B1 ALA 397 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 3h42B1 MET 398 H -0.08 0.49 -0.14 -0.55 8.47 8.19 3h42B1 MET 398 HA -0.09 0.06 0.57 -0.75 4.52 4.30 3h42B1 MET 398 HB2 -0.21 0.10 0.13 -0.04 2.15 2.12 3h42B1 MET 398 HB3 -0.48 -0.03 0.02 -0.04 2.03 1.50 3h42B1 MET 398 HG2 -0.15 -0.05 0.03 -0.04 2.63 2.42 3h42B1 MET 398 HG3 -0.13 0.14 0.01 -0.04 2.56 2.53 3h42B1 MET 398 HE3 -0.21 -0.02 0.01 -0.04 2.10 1.83 3h42B1 MET 399 H -0.03 0.49 -0.18 -0.55 8.47 8.20 3h42B1 MET 399 HA 0.15 0.07 0.52 -0.75 4.52 4.51 3h42B1 MET 399 HB2 0.01 0.09 0.17 -0.04 2.15 2.37 3h42B1 MET 399 HB3 0.02 -0.07 0.02 -0.04 2.03 1.97 3h42B1 MET 399 HG2 0.07 0.01 0.06 -0.04 2.63 2.72 3h42B1 MET 399 HG3 0.01 0.15 0.07 -0.04 2.56 2.76 3h42B1 MET 399 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.04 3h42B1 LEU 400 H 0.00 0.52 -0.16 -0.55 8.37 8.18 3h42B1 LEU 400 HA 0.01 0.14 0.29 -0.75 4.35 4.04 3h42B1 LEU 400 HB2 0.00 0.06 0.02 -0.04 1.64 1.68 3h42B1 LEU 400 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 3h42B1 LEU 400 HG 0.00 0.01 -0.03 -0.04 1.64 1.59 3h42B1 LEU 400 HD13 0.00 -0.04 -0.14 -0.04 0.93 0.71 3h42B1 LEU 400 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 3h42B1 SER 401 H 0.01 0.32 -0.36 -0.55 8.46 7.89 3h42B1 SER 401 HA 0.01 0.01 0.52 -0.75 4.49 4.28 3h42B1 SER 401 HB2 -0.01 0.15 0.24 -0.04 3.95 4.29 3h42B1 SER 401 HB3 0.02 0.09 0.19 -0.04 3.93 4.18 3h42B1 ALA 402 H 0.08 0.27 -0.38 -0.55 8.40 7.82 3h42B1 ALA 402 HA 0.06 0.10 0.67 -0.75 4.34 4.42 3h42B1 ALA 402 HB3 0.15 -0.01 0.14 -0.04 1.41 1.66 3h42B1 GLU 403 H 0.04 0.42 -0.11 -0.55 8.60 8.40 3h42B1 GLU 403 HA 0.01 0.15 0.87 -0.75 4.29 4.57 3h42B1 GLU 403 HB2 -0.01 0.08 0.23 -0.04 2.09 2.35 3h42B1 GLU 403 HB3 -0.03 -0.19 0.15 -0.04 1.99 1.88 3h42B1 GLU 403 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.26 3h42B1 GLU 403 HG3 0.00 0.06 -0.15 -0.04 2.34 2.21 3h42B1 PRO 404 HA 0.01 0.18 0.39 -0.51 4.44 4.51 3h42B1 PRO 404 HB2 0.01 -0.08 -0.01 -0.04 2.28 2.16 3h42B1 PRO 404 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3h42B1 PRO 404 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 3h42B1 PRO 404 HG3 0.01 0.20 -0.02 -0.04 2.03 2.18 3h42B1 PRO 404 HD2 0.01 -0.02 0.06 -0.04 3.68 3.69 3h42B1 PRO 404 HD3 0.02 0.25 -0.60 -0.04 3.65 3.28 3h42B1 GLU 405 H 0.01 0.02 -0.54 -0.55 8.60 7.54 3h42B1 GLU 405 HA 0.01 0.16 0.54 -0.75 4.29 4.24 3h42B1 GLU 405 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.05 3h42B1 GLU 405 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 3h42B1 GLU 405 HG2 0.01 0.01 -0.09 -0.04 2.34 2.24 3h42B1 GLU 405 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.26 3h42B1 LEU 406 H -0.00 0.52 -0.14 -0.55 8.37 8.20 3h42B1 LEU 406 HA -0.01 -0.13 0.38 -0.75 4.35 3.85 3h42B1 LEU 406 HB2 -0.01 0.34 0.14 -0.04 1.64 2.07 3h42B1 LEU 406 HB3 -0.01 -0.03 -0.12 -0.04 1.64 1.43 3h42B1 LEU 406 HG -0.05 0.01 0.06 -0.04 1.64 1.63 3h42B1 LEU 406 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 3h42B1 LEU 406 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.74 3h42B1 THR 407 H 0.01 -0.02 0.21 -0.55 8.28 7.93 3h42B1 THR 407 HA 0.01 0.33 0.80 -0.75 4.39 4.78 3h42B1 THR 407 HB 0.01 -0.06 0.18 -0.04 4.32 4.42 3h42B1 THR 407 HG23 0.02 0.06 0.08 -0.04 1.22 1.33 3h42B1 LEU 408 H 0.00 0.24 0.14 -0.55 8.37 8.21 3h42B1 LEU 408 HA -0.00 0.14 0.41 -0.75 4.35 4.13 3h42B1 LEU 408 HB2 -0.00 0.16 0.04 -0.04 1.64 1.79 3h42B1 LEU 408 HB3 0.00 -0.07 0.17 -0.04 1.64 1.70 3h42B1 LEU 408 HG 0.00 -0.07 -0.23 -0.04 1.64 1.30 3h42B1 LEU 408 HD13 -0.00 -0.00 0.08 -0.04 0.93 0.96 3h42B1 LEU 408 HD23 0.00 0.11 0.12 -0.04 0.89 1.08 3h42B1 ALA 409 H 0.01 0.11 -0.08 -0.55 8.40 7.89 3h42B1 ALA 409 HA 0.00 0.10 0.32 -0.75 4.34 4.01 3h42B1 ALA 409 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3h42B1 GLU 410 H 0.00 0.04 -0.29 -0.55 8.60 7.81 3h42B1 GLU 410 HA -0.03 0.05 0.41 -0.75 4.29 3.97 3h42B1 GLU 410 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 3h42B1 GLU 410 HB3 -0.02 0.08 0.02 -0.04 1.99 2.03 3h42B1 GLU 410 HG2 0.05 0.05 0.03 -0.04 2.34 2.44 3h42B1 GLU 410 HG3 0.03 -0.11 0.04 -0.04 2.34 2.26 3h42B1 LEU 411 H -0.02 0.55 -0.20 -0.55 8.37 8.15 3h42B1 LEU 411 HA -0.04 0.06 0.39 -0.75 4.35 4.00 3h42B1 LEU 411 HB2 -0.02 0.09 0.00 -0.04 1.64 1.67 3h42B1 LEU 411 HB3 -0.01 0.05 0.12 -0.04 1.64 1.75 3h42B1 LEU 411 HG -0.01 -0.02 0.02 -0.04 1.64 1.58 3h42B1 LEU 411 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 3h42B1 LEU 411 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 3h42B1 ARG 412 H -0.03 0.63 -0.11 -0.55 8.46 8.40 3h42B1 ARG 412 HA -0.02 0.02 0.40 -0.75 4.34 3.99 3h42B1 ARG 412 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 3h42B1 ARG 412 HB3 -0.02 0.05 0.11 -0.04 1.80 1.90 3h42B1 ARG 412 HG2 -0.01 -0.02 -0.22 -0.04 1.67 1.38 3h42B1 ARG 412 HG3 -0.01 -0.02 -0.00 -0.04 1.67 1.60 3h42B1 ARG 412 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.05 3h42B1 ARG 412 HD3 0.01 0.03 -0.05 -0.04 3.22 3.17 3h42B1 GLN 413 H -0.08 0.48 -0.17 -0.55 8.47 8.15 3h42B1 GLN 413 HA -0.08 0.02 0.36 -0.75 4.36 3.90 3h42B1 GLN 413 HB2 -0.22 0.12 0.12 -0.04 2.15 2.13 3h42B1 GLN 413 HB3 -0.24 -0.06 -0.03 -0.04 2.02 1.65 3h42B1 GLN 413 HG2 -0.02 0.00 -0.01 -0.04 2.40 2.33 3h42B1 GLN 413 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.22 3h42B1 GLN 413 HE21 0.05 0.28 -0.05 -0.04 6.97 7.21 3h42B1 GLN 413 HE22 0.04 -0.09 -0.21 -0.04 7.69 7.38 3h42B1 ARG 414 H -0.21 0.43 -0.29 -0.55 8.46 7.84 3h42B1 ARG 414 HA -0.36 0.02 0.49 -0.75 4.34 3.73 3h42B1 ARG 414 HB2 -0.07 0.09 0.16 -0.04 1.90 2.05 3h42B1 ARG 414 HB3 0.10 0.01 -0.02 -0.04 1.80 1.85 3h42B1 ARG 414 HG2 -0.19 -0.05 -0.00 -0.04 1.67 1.39 3h42B1 ARG 414 HG3 -0.35 0.07 0.03 -0.04 1.67 1.38 3h42B1 ARG 414 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.03 3h42B1 ARG 414 HD3 0.01 0.05 -0.03 -0.04 3.22 3.21 3h42B1 LEU 415 H -0.02 0.59 -0.06 -0.55 8.37 8.34 3h42B1 LEU 415 HA 0.08 0.08 0.42 -0.75 4.35 4.18 3h42B1 LEU 415 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 3h42B1 LEU 415 HB3 0.02 -0.07 -0.09 -0.04 1.64 1.45 3h42B1 LEU 415 HG 0.01 0.11 0.02 -0.04 1.64 1.73 3h42B1 LEU 415 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 3h42B1 LEU 415 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3h42B1 ILE 416 H -0.01 0.50 -0.23 -0.55 8.25 7.96 3h42B1 ILE 416 HA 0.02 0.00 0.35 -0.75 4.18 3.80 3h42B1 ILE 416 HB -0.01 0.09 0.13 -0.04 1.89 2.07 3h42B1 ILE 416 HG12 0.02 0.02 0.03 -0.04 1.49 1.52 3h42B1 ILE 416 HG13 -0.00 0.24 0.08 -0.04 1.21 1.48 3h42B1 ILE 416 HG23 0.03 -0.03 -0.08 -0.04 0.93 0.81 3h42B1 ILE 416 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.80 3h42B1 HIS 417 H -0.01 0.46 -0.18 -0.55 8.41 8.13 3h42B1 HIS 417 HA -0.09 -0.04 0.32 -0.75 4.63 4.06 3h42B1 HIS 417 HB2 -0.19 -0.00 0.14 -0.04 3.26 3.17 3h42B1 HIS 417 HB3 -0.48 0.06 0.17 -0.04 3.20 2.92 3h42B1 HIS 417 HD2 -2.15 0.04 -0.16 -0.04 6.97 4.66 3h42B1 HIS 417 HE1 -0.07 -0.06 0.00 -0.04 7.75 7.57 3h42B1 PHE 418 H 0.14 0.52 -0.24 -0.55 8.34 8.20 3h42B1 PHE 418 HA -0.06 0.09 0.66 -0.75 4.62 4.55 3h42B1 PHE 418 HB2 0.04 0.14 0.04 -0.04 3.15 3.32 3h42B1 PHE 418 HB3 0.04 -0.00 0.05 -0.04 3.06 3.10 3h42B1 PHE 418 HD2 0.06 0.14 0.06 -0.04 7.28 7.50 3h42B1 PHE 418 HE2 0.12 -0.05 -0.02 -0.04 7.38 7.39 3h42B1 PHE 418 HZ 0.21 -0.03 -0.06 -0.04 7.32 7.40 3h42B1 SER 419 H 0.03 0.27 -0.41 -0.55 8.46 7.81 3h42B1 SER 419 HA 0.06 0.07 0.59 -0.75 4.49 4.47 3h42B1 SER 419 HB2 0.03 0.05 -0.03 -0.04 3.95 3.96 3h42B1 SER 419 HB3 0.05 -0.11 -0.20 -0.04 3.93 3.62 3h42B1 ALA 420 H 0.04 0.51 0.20 -0.55 8.40 8.61 3h42B1 ALA 420 HA 0.02 0.05 0.61 -0.75 4.34 4.26 3h42B1 ALA 420 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 3h42B1 LYS 421 H 0.00 0.14 0.21 -0.55 8.42 8.23 3h42B1 LYS 421 HA 0.02 0.30 0.89 -0.75 4.32 4.77 3h42B1 LYS 421 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 3h42B1 LYS 421 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3h42B1 LYS 421 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.36 3h42B1 LYS 421 HG3 0.01 -0.00 0.03 -0.04 1.46 1.45 3h42B1 LYS 421 HD2 -0.01 0.07 -0.31 -0.04 1.69 1.40 3h42B1 LYS 421 HD3 -0.03 -0.07 0.10 -0.04 1.68 1.64 3h42B1 LYS 421 HE2 -0.14 0.34 0.05 -0.04 2.99 3.19 3h42B1 LYS 421 HE3 -0.11 -0.17 0.07 -0.04 2.99 2.75 3h42B1 ASP 422 H 0.02 0.55 0.28 -0.55 8.40 8.71 3h42B1 ASP 422 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 3h42B1 ASP 422 HB2 0.01 0.16 -0.38 -0.04 2.71 2.46 3h42B1 ASP 422 HB3 0.00 -0.03 0.15 -0.04 2.70 2.78 3h42B1 VAL 423 H -0.01 0.14 -0.46 -0.55 8.24 7.36 3h42B1 VAL 423 HA -0.02 0.16 0.68 -0.75 4.13 4.19 3h42B1 VAL 423 HB -0.02 -0.01 0.01 -0.04 2.12 2.05 3h42B1 VAL 423 HG13 0.00 0.04 -0.14 -0.04 0.97 0.83 3h42B1 VAL 423 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.69 3h42B1 ILE 424 H -0.04 -0.01 -0.25 -0.55 8.25 7.39 3h42B1 ILE 424 HA -0.14 0.31 0.67 -0.75 4.18 4.26 3h42B1 ILE 424 HB -0.08 -0.06 -0.04 -0.04 1.89 1.67 3h42B1 ILE 424 HG12 -0.24 0.25 -0.12 -0.04 1.49 1.34 3h42B1 ILE 424 HG13 -0.11 -0.10 -0.22 -0.04 1.21 0.74 3h42B1 ILE 424 HG23 -0.29 -0.03 -0.29 -0.04 0.93 0.28 3h42B1 ILE 424 HD13 -0.38 -0.02 -0.18 -0.04 0.88 0.26 3h42B1 ASN 425 H -0.15 0.19 0.11 -0.55 8.53 8.13 3h42B1 ASN 425 HA -0.06 0.14 0.72 -0.75 4.76 4.81 3h42B1 ASN 425 HB2 -0.07 0.12 0.08 -0.04 2.88 2.97 3h42B1 ASN 425 HB3 -0.09 -0.03 0.19 -0.04 2.79 2.81 3h42B1 ASN 425 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.94 3h42B1 ASN 425 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.70 3h42B1 GLU 426 H -0.03 0.27 0.13 -0.55 8.60 8.42 3h42B1 GLU 426 HA -0.14 0.08 0.16 -0.75 4.29 3.64 3h42B1 GLU 426 HB2 0.21 0.01 0.08 -0.04 2.09 2.35 3h42B1 GLU 426 HB3 0.09 0.12 0.06 -0.04 1.99 2.21 3h42B1 GLU 426 HG2 0.01 -0.10 -0.03 -0.04 2.34 2.18 3h42B1 GLU 426 HG3 0.04 -0.01 -0.25 -0.04 2.34 2.08 3h42B1 ALA 427 H -0.05 0.03 -0.53 -0.55 8.40 7.31 3h42B1 ALA 427 HA -0.02 0.09 0.36 -0.75 4.34 4.02 3h42B1 ALA 427 HB3 -0.02 -0.00 -0.01 -0.04 1.41 1.33 3h42B1 TRP 428 H -0.04 0.27 -0.29 -0.55 7.97 7.36 3h42B1 TRP 428 HA -0.19 0.00 0.34 -0.75 4.62 4.02 3h42B1 TRP 428 HB2 -0.33 -0.01 0.09 -0.04 3.23 2.93 3h42B1 TRP 428 HB3 -0.79 0.02 -0.02 -0.04 3.23 2.39 3h42B1 TRP 428 HD1 -0.13 -0.05 -0.03 -0.04 7.22 6.97 3h42B1 TRP 428 HE1 -0.05 -0.04 -0.11 -0.04 10.20 9.95 3h42B1 TRP 428 HE3 -0.36 0.02 -0.46 -0.04 7.59 6.75 3h42B1 TRP 428 HZ2 0.05 0.02 -0.22 -0.04 7.44 7.24 3h42B1 TRP 428 HZ3 0.69 0.03 -0.19 -0.04 7.13 7.61 3h42B1 TRP 428 HH2 0.21 -0.04 -0.18 -0.04 7.19 7.15 3h42B1 PHE 429 H -0.26 0.23 -0.41 -0.55 8.34 7.35 3h42B1 PHE 429 HA -0.28 0.07 0.43 -0.75 4.62 4.08 3h42B1 PHE 429 HB2 -0.11 0.11 -0.09 -0.04 3.15 3.02 3h42B1 PHE 429 HB3 -0.39 -0.09 -0.10 -0.04 3.06 2.45 3h42B1 PHE 429 HD2 0.15 0.04 -0.11 -0.04 7.28 7.31 3h42B1 PHE 429 HE2 0.09 0.03 -0.17 -0.04 7.38 7.29 3h42B1 PHE 429 HZ -0.53 0.01 -0.13 -0.04 7.32 6.63 3h42B1 PRO 430 HA -0.10 0.13 0.54 -0.51 4.44 4.50 3h42B1 PRO 430 HB2 -0.06 -0.13 -0.05 -0.04 2.28 2.01 3h42B1 PRO 430 HB3 -0.08 0.09 0.09 -0.04 2.02 2.08 3h42B1 PRO 430 HG2 -0.28 -0.08 -0.04 -0.04 2.03 1.59 3h42B1 PRO 430 HG3 -0.08 0.08 0.00 -0.04 2.03 1.98 3h42B1 PRO 430 HD2 -1.13 0.04 0.09 -0.04 3.68 2.64 3h42B1 PRO 430 HD3 -0.44 0.24 0.09 -0.04 3.65 3.50 3h42B1 GLU 431 H -0.04 0.15 0.15 -0.55 8.60 8.31 3h42B1 GLU 431 HA -0.01 0.18 0.22 -0.75 4.29 3.92 3h42B1 GLU 431 HB2 -0.01 0.07 0.14 -0.04 2.09 2.25 3h42B1 GLU 431 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 3h42B1 GLU 431 HG2 0.03 -0.03 -0.25 -0.04 2.34 2.05 3h42B1 GLU 431 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 3h42B1 ASP 432 H -0.01 0.09 -0.20 -0.55 8.40 7.73 3h42B1 ASP 432 HA 0.02 0.13 0.32 -0.75 4.63 4.34 3h42B1 ASP 432 HB2 0.07 0.02 0.11 -0.04 2.71 2.87 3h42B1 ASP 432 HB3 0.04 0.01 0.05 -0.04 2.70 2.75 3h42B1 GLN 433 H -0.07 0.56 -0.66 -0.55 8.47 7.75 3h42B1 GLN 433 HA -0.13 0.13 0.84 -0.75 4.36 4.45 3h42B1 GLN 433 HB2 -0.26 0.22 -0.08 -0.04 2.15 1.99 3h42B1 GLN 433 HB3 -0.14 -0.09 0.00 -0.04 2.02 1.76 3h42B1 GLN 433 HG2 0.00 -0.09 -0.30 -0.04 2.40 1.97 3h42B1 GLN 433 HG3 0.08 0.01 -0.13 -0.04 2.39 2.31 3h42B1 GLN 433 HE21 0.12 -0.02 -0.03 -0.04 6.97 7.00 3h42B1 GLN 433 HE22 0.14 0.00 -0.10 -0.04 7.69 7.69 3h42B1 ARG 434 H -0.08 0.42 -0.10 -0.55 8.46 8.16 3h42B1 ARG 434 HA 0.00 0.09 0.29 -0.75 4.34 3.96 3h42B1 ARG 434 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 3h42B1 ARG 434 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 3h42B1 ARG 434 HG2 0.13 0.06 -0.05 -0.04 1.67 1.77 3h42B1 ARG 434 HG3 0.06 0.05 -0.17 -0.04 1.67 1.57 3h42B1 ARG 434 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 3h42B1 ARG 434 HD3 0.02 -0.09 -0.11 -0.04 3.22 2.99 3h42B1 VAL 435 H -0.24 0.08 -0.26 -0.55 8.24 7.27 3h42B1 VAL 435 HA -0.27 0.16 0.38 -0.75 4.13 3.64 3h42B1 VAL 435 HB -0.30 -0.02 -0.05 -0.04 2.12 1.71 3h42B1 VAL 435 HG13 -0.81 -0.01 -0.22 -0.04 0.97 -0.11 3h42B1 VAL 435 HG23 -0.75 0.01 -0.13 -0.04 0.95 0.03 3h42B1 LEU 436 H -0.49 0.02 -0.56 -0.55 8.37 6.80 3h42B1 LEU 436 HA -1.25 0.13 0.32 -0.75 4.35 2.79 3h42B1 LEU 436 HB2 -0.32 0.01 0.02 -0.04 1.64 1.31 3h42B1 LEU 436 HB3 -0.39 -0.10 0.05 -0.04 1.64 1.17 3h42B1 LEU 436 HG -0.67 -0.03 -0.06 -0.04 1.64 0.85 3h42B1 LEU 436 HD13 -0.14 -0.03 0.05 -0.04 0.93 0.77 3h42B1 LEU 436 HD23 -1.53 0.02 -0.11 -0.04 0.89 -0.77 3h42B1 THR 437 H -0.27 0.25 -0.43 -0.55 8.28 7.28 3h42B1 THR 437 HA -0.12 0.29 0.49 -0.75 4.39 4.30 3h42B1 THR 437 HB -0.34 0.05 0.04 -0.04 4.32 4.03 3h42B1 THR 437 HG23 -0.22 0.05 -0.14 -0.04 1.22 0.87 3h42B1 PRO 438 HA 0.05 -0.00 0.37 -0.51 4.44 4.34 3h42B1 PRO 438 HB2 0.09 -0.05 -0.03 -0.04 2.28 2.26 3h42B1 PRO 438 HB3 0.06 0.02 0.07 -0.04 2.02 2.13 3h42B1 PRO 438 HG2 0.01 0.26 0.14 -0.04 2.03 2.40 3h42B1 PRO 438 HG3 0.03 0.01 0.12 -0.04 2.03 2.14 3h42B1 PRO 438 HD2 0.01 -0.04 0.13 -0.04 3.68 3.74 3h42B1 PRO 438 HD3 -0.04 0.28 0.33 -0.04 3.65 4.18 3h42B1 ASN 439 H 0.07 0.15 0.12 -0.55 8.53 8.32 3h42B1 ASN 439 HA 0.08 0.12 0.69 -0.75 4.76 4.90 3h42B1 ASN 439 HB2 0.05 0.11 0.15 -0.04 2.88 3.16 3h42B1 ASN 439 HB3 0.04 -0.09 0.32 -0.04 2.79 3.03 3h42B1 ASN 439 HD21 0.00 0.54 0.09 -0.04 7.03 7.63 3h42B1 ASN 439 HD22 0.04 -0.00 0.04 -0.04 7.74 7.78 3h42B1 LEU 440 H 0.22 0.41 -0.15 -0.55 8.37 8.30 3h42B1 LEU 440 HA 0.07 0.40 0.93 -0.75 4.35 4.99 3h42B1 LEU 440 HB2 0.12 -0.08 0.05 -0.04 1.64 1.69 3h42B1 LEU 440 HB3 0.07 0.11 -0.08 -0.04 1.64 1.69 3h42B1 LEU 440 HG 0.08 -0.24 -0.39 -0.04 1.64 1.04 3h42B1 LEU 440 HD13 0.05 0.07 0.04 -0.04 0.93 1.05 3h42B1 LEU 440 HD23 0.04 0.07 -0.10 -0.04 0.89 0.85 3h42B1 VAL 441 H 0.06 0.62 0.19 -0.55 8.24 8.55 3h42B1 VAL 441 HA 0.12 0.17 0.89 -0.75 4.13 4.56 3h42B1 VAL 441 HB 0.04 0.02 0.08 -0.04 2.12 2.21 3h42B1 VAL 441 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 3h42B1 VAL 441 HG23 0.02 -0.05 -0.27 -0.04 0.95 0.62 3h42B1 ALA 442 H 0.05 0.54 0.27 -0.55 8.40 8.72 3h42B1 ALA 442 HA 0.04 0.06 0.20 -0.75 4.34 3.88 3h42B1 ALA 442 HB3 0.01 -0.03 0.02 -0.04 1.41 1.38 3h42B1 ALA 443 H 0.05 0.29 0.16 -0.55 8.40 8.35 3h42B1 ALA 443 HA -0.01 0.03 0.57 -0.75 4.34 4.17 3h42B1 ALA 443 HB3 0.04 0.10 0.05 -0.04 1.41 1.56 3h42B1 LEU 444 H -0.05 0.66 0.26 -0.55 8.37 8.70 3h42B1 LEU 444 HA -0.00 0.00 0.60 -0.75 4.35 4.19 3h42B1 LEU 444 HB2 -0.12 0.07 0.17 -0.04 1.64 1.72 3h42B1 LEU 444 HB3 0.08 0.09 -0.08 -0.04 1.64 1.70 3h42B1 LEU 444 HG -0.10 -0.10 0.00 -0.04 1.64 1.41 3h42B1 LEU 444 HD13 -0.25 0.00 -0.06 -0.04 0.93 0.59 3h42B1 LEU 444 HD23 -0.17 0.00 0.01 -0.04 0.89 0.69 3h42B1 PRO 445 HA -0.45 0.14 0.62 -0.51 4.44 4.24 3h42B1 PRO 445 HB2 -0.26 0.12 0.11 -0.04 2.28 2.20 3h42B1 PRO 445 HB3 -1.28 0.00 0.10 -0.04 2.02 0.81 3h42B1 PRO 445 HG2 -0.10 -0.01 0.05 -0.04 2.03 1.93 3h42B1 PRO 445 HG3 -0.16 0.08 0.02 -0.04 2.03 1.92 3h42B1 PRO 445 HD2 0.05 0.04 0.20 -0.04 3.68 3.93 3h42B1 PRO 445 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 3h42B1 PRO 446 HA 0.18 0.05 0.32 -0.51 4.44 4.48 3h42B1 PRO 446 HB2 0.05 0.08 0.24 -0.04 2.28 2.62 3h42B1 PRO 446 HB3 0.09 -0.10 0.05 -0.04 2.02 2.02 3h42B1 PRO 446 HG2 0.05 -0.01 -0.00 -0.04 2.03 2.03 3h42B1 PRO 446 HG3 0.15 -0.04 0.09 -0.04 2.03 2.18 3h42B1 PRO 446 HD2 -0.51 0.05 0.20 -0.04 3.68 3.38 3h42B1 PRO 446 HD3 0.05 0.23 0.24 -0.04 3.65 4.13 3h42B1 SER 447 H -0.16 0.36 -1.32 -0.55 8.46 6.80 3h42B1 SER 447 HA -0.21 0.05 0.85 -0.75 4.49 4.42 3h42B1 SER 447 HB2 -0.07 0.06 -0.10 -0.04 3.95 3.81 3h42B1 SER 447 HB3 -0.06 0.05 -0.27 -0.04 3.93 3.61 3h42B1 THR 448 H -0.40 0.14 0.14 -0.55 8.28 7.61 3h42B1 THR 448 HA -0.31 0.14 0.61 -0.75 4.39 4.08 3h42B1 THR 448 HB -0.15 -0.08 0.08 -0.04 4.32 4.14 3h42B1 THR 448 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 3h42B1 HIS 449 H -0.05 0.04 -0.20 -0.55 8.41 7.65 3h42B1 HIS 449 HA -0.03 0.14 -0.13 -0.75 4.63 3.85 3h42B1 HIS 449 HB2 -0.01 0.44 0.37 -0.04 3.26 4.02 3h42B1 HIS 449 HB3 -0.01 -0.07 -0.05 -0.04 3.20 3.04 3h42B1 HIS 449 HD2 0.06 0.01 -0.06 -0.04 6.97 6.94 3h42B1 HIS 449 HE1 0.15 -0.04 0.04 -0.04 7.75 7.86 3h42B1 TRP 453 HA 0.02 -0.06 0.23 -0.75 4.62 4.05 3h42B1 TRP 453 HB2 -0.02 -0.05 0.09 -0.04 3.23 3.21 3h42B1 TRP 453 HB3 -0.06 0.01 0.00 -0.04 3.23 3.15 3h42B1 TRP 453 HD1 0.09 -0.02 0.04 -0.04 7.22 7.29 3h42B1 TRP 453 HE1 0.04 -0.04 0.02 -0.04 10.20 10.19 3h42B1 TRP 453 HE3 -0.11 0.03 -0.39 -0.04 7.59 7.08 3h42B1 TRP 453 HZ2 -0.00 -0.05 0.02 -0.04 7.44 7.37 3h42B1 TRP 453 HZ3 -0.12 -0.13 -0.20 -0.04 7.13 6.64 3h42B1 TRP 453 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.06 3h42B1 GLN 454 H -1.49 0.20 0.15 -0.55 8.47 6.79 3h42B1 GLN 454 HA -0.25 0.11 0.56 -0.75 4.36 4.02 3h42B1 GLN 454 HB2 -0.66 -0.02 0.00 -0.04 2.15 1.43 3h42B1 GLN 454 HB3 -0.33 0.14 0.02 -0.04 2.02 1.81 3h42B1 GLN 454 HG2 -0.48 -0.07 -0.28 -0.04 2.40 1.53 3h42B1 GLN 454 HG3 -1.42 -0.02 -0.19 -0.04 2.39 0.72 3h42B1 GLN 454 HE21 0.08 0.00 -0.08 -0.04 6.97 6.94 3h42B1 GLN 454 HE22 0.06 -0.00 -0.16 -0.04 7.69 7.54 3h42B1 LEU 455 H -0.40 0.17 0.13 -0.55 8.37 7.72 3h42B1 LEU 455 HA -0.47 0.20 0.78 -0.75 4.35 4.11 3h42B1 LEU 455 HB2 0.07 -0.03 -0.04 -0.04 1.64 1.60 3h42B1 LEU 455 HB3 -0.10 -0.00 0.11 -0.04 1.64 1.60 3h42B1 LEU 455 HG -0.02 0.00 -0.44 -0.04 1.64 1.15 3h42B1 LEU 455 HD13 0.09 0.01 -0.14 -0.04 0.93 0.85 3h42B1 LEU 455 HD23 0.06 -0.00 -0.25 -0.04 0.89 0.66 3h42B1 PHE 456 H -0.22 0.23 0.22 -0.55 8.34 8.02 3h42B1 PHE 456 HA -0.15 0.17 0.80 -0.75 4.62 4.68 3h42B1 PHE 456 HB2 -0.13 -0.09 0.16 -0.04 3.15 3.04 3h42B1 PHE 456 HB3 -0.10 0.06 -0.02 -0.04 3.06 2.96 3h42B1 PHE 456 HD2 -0.32 -0.00 -0.01 -0.04 7.28 6.91 3h42B1 PHE 456 HE2 -0.94 0.01 -0.07 -0.04 7.38 6.34 3h42B1 PHE 456 HZ -0.18 0.02 -0.10 -0.04 7.32 7.02 3h42B1 CYS 457 H 0.12 0.27 0.21 -0.55 8.50 8.56 3h42B1 CYS 457 HA 0.08 0.26 0.88 -0.75 4.58 5.04 3h42B1 CYS 457 HB2 0.07 0.03 -0.03 -0.04 2.97 3.00 3h42B1 CYS 457 HB3 0.06 -0.02 -0.07 -0.04 2.97 2.90 3h42B1 ARG 458 H 0.05 0.62 0.36 -0.55 8.46 8.94 3h42B1 ARG 458 HA 0.06 0.15 0.82 -0.75 4.34 4.62 3h42B1 ARG 458 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 3h42B1 ARG 458 HB3 0.04 0.03 -0.07 -0.04 1.80 1.77 3h42B1 ARG 458 HG2 0.04 0.13 0.09 -0.04 1.67 1.89 3h42B1 ARG 458 HG3 0.04 -0.04 -0.22 -0.04 1.67 1.41 3h42B1 ARG 458 HD2 0.02 0.04 -0.12 -0.04 3.22 3.12 3h42B1 ARG 458 HD3 0.03 -0.08 -0.10 -0.04 3.22 3.02 3h42B1 THR 459 H 0.08 0.17 0.19 -0.55 8.28 8.17 3h42B1 THR 459 HA 0.02 0.26 1.08 -0.75 4.39 4.98 3h42B1 THR 459 HB 0.14 -0.01 0.14 -0.04 4.32 4.55 3h42B1 THR 459 HG23 -0.06 0.00 -0.13 -0.04 1.22 0.99 3h42B1 VAL 460 H -0.03 0.60 0.25 -0.55 8.24 8.51 3h42B1 VAL 460 HA 0.12 0.25 1.01 -0.75 4.13 4.75 3h42B1 VAL 460 HB 0.01 -0.13 0.08 -0.04 2.12 2.04 3h42B1 VAL 460 HG13 0.06 0.06 -0.11 -0.04 0.97 0.93 3h42B1 VAL 460 HG23 0.04 0.02 -0.19 -0.04 0.95 0.78 3h42B1 TRP 461 H 0.38 0.25 0.15 -0.55 7.97 8.21 3h42B1 TRP 461 HA 0.01 0.11 0.90 -0.75 4.62 4.89 3h42B1 TRP 461 HB2 -0.05 0.02 0.16 -0.04 3.23 3.32 3h42B1 TRP 461 HB3 -0.07 0.07 0.04 -0.04 3.23 3.23 3h42B1 TRP 461 HD1 -0.08 0.06 -0.09 -0.04 7.22 7.07 3h42B1 TRP 461 HE1 -0.21 0.08 -0.11 -0.04 10.20 9.93 3h42B1 TRP 461 HE3 -0.42 0.04 -0.07 -0.04 7.59 7.10 3h42B1 TRP 461 HZ2 -1.35 0.03 -0.20 -0.04 7.44 5.89 3h42B1 TRP 461 HZ3 -0.16 -0.08 -0.14 -0.04 7.13 6.71 3h42B1 TRP 461 HH2 -0.80 -0.05 -0.22 -0.04 7.19 6.08 3h42B1 SER 462 H 0.22 0.45 0.31 -0.55 8.46 8.90 3h42B1 SER 462 HA 0.13 0.14 0.80 -0.75 4.49 4.81 3h42B1 SER 462 HB2 0.07 0.06 0.15 -0.04 3.95 4.19 3h42B1 SER 462 HB3 0.06 -0.03 -0.21 -0.04 3.93 3.72 3h42B1 ALA 463 H 0.11 0.12 0.21 -0.55 8.40 8.29 3h42B1 ALA 463 HA 0.21 0.02 0.66 -0.75 4.34 4.48 3h42B1 ALA 463 HB3 0.06 0.01 0.15 -0.04 1.41 1.58 3h42B1 HIS 464 H 0.20 0.03 0.14 -0.55 8.41 8.24 3h42B1 HIS 464 HA -0.56 0.12 0.41 -0.75 4.63 3.85 3h42B1 HIS 464 HB2 -0.12 0.01 0.11 -0.04 3.26 3.22 3h42B1 HIS 464 HB3 -0.10 -0.00 -0.01 -0.04 3.20 3.05 3h42B1 HIS 464 HD2 -0.13 -0.28 0.01 -0.04 6.97 6.52 3h42B1 HIS 464 HE1 -0.11 -0.05 -0.11 -0.04 7.75 7.44 3h42B1 SER 465 H -0.53 0.08 0.19 -0.55 8.46 7.65 3h42B1 SER 465 HA -0.07 0.18 0.31 -0.75 4.49 4.15 3h42B1 SER 465 HB2 -0.11 -0.01 -0.36 -0.04 3.95 3.43 3h42B1 SER 465 HB3 -0.19 0.12 -0.02 -0.04 3.93 3.81 3h42B1 GLY 466 H 0.22 -0.06 -0.04 -0.55 8.43 8.00 3h42B1 GLY 466 HA2 0.09 0.04 0.37 -0.51 4.01 4.00 3h42B1 GLY 466 HA3 0.03 0.17 0.83 -0.51 4.01 4.53 3h42B1 PRO 467 HA 0.03 0.08 0.14 -0.51 4.44 4.18 3h42B1 PRO 467 HB2 0.01 -0.04 -0.01 -0.04 2.28 2.21 3h42B1 PRO 467 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 3h42B1 PRO 467 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 3h42B1 PRO 467 HG3 0.01 0.09 0.15 -0.04 2.03 2.24 3h42B1 PRO 467 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 3h42B1 PRO 467 HD3 0.02 0.07 0.25 -0.04 3.65 3.95 3h42B1 THR 468 H 0.01 0.01 -0.42 -0.55 8.28 7.33 3h42B1 THR 468 HA 0.03 0.01 0.27 -0.75 4.39 3.94 3h42B1 THR 468 HB 0.01 0.03 -0.06 -0.04 4.32 4.26 3h42B1 THR 468 HG23 0.03 -0.13 -0.02 -0.04 1.22 1.06 3h42B1 ARG 469 H 0.07 0.05 0.17 -0.55 8.46 8.20 3h42B1 ARG 469 HA 0.15 0.30 0.39 -0.75 4.34 4.43 3h42B1 ARG 469 HB2 0.61 -0.03 0.10 -0.04 1.90 2.55 3h42B1 ARG 469 HB3 0.15 0.08 0.18 -0.04 1.80 2.17 3h42B1 ARG 469 HG2 0.07 -0.10 0.11 -0.04 1.67 1.70 3h42B1 ARG 469 HG3 0.16 0.05 -0.17 -0.04 1.67 1.67 3h42B1 ARG 469 HD2 -0.20 0.01 0.01 -0.04 3.22 3.00 3h42B1 ARG 469 HD3 -0.04 0.00 0.04 -0.04 3.22 3.18 3h42B1 MET 470 H 0.08 -0.04 -0.19 -0.55 8.47 7.78 3h42B1 MET 470 HA 0.10 0.29 0.76 -0.75 4.52 4.91 3h42B1 MET 470 HB2 0.06 -0.07 0.01 -0.04 2.15 2.11 3h42B1 MET 470 HB3 0.06 0.02 0.12 -0.04 2.03 2.19 3h42B1 MET 470 HG2 0.16 -0.07 -0.20 -0.04 2.63 2.48 3h42B1 MET 470 HG3 0.07 -0.03 -0.03 -0.04 2.56 2.53 3h42B1 MET 470 HE3 0.05 -0.01 -0.00 -0.04 2.10 2.09 3h42B1 ALA 471 H 0.02 0.29 -0.60 -0.55 8.40 7.56 3h42B1 ALA 471 HA -0.01 0.01 0.41 -0.75 4.34 3.99 3h42B1 ALA 471 HB3 -0.02 0.04 -0.11 -0.04 1.41 1.28 3h42B1 THR 472 H -0.05 0.18 0.23 -0.55 8.28 8.09 3h42B1 THR 472 HA -0.15 0.27 1.05 -0.75 4.39 4.80 3h42B1 THR 472 HB -0.25 0.07 0.02 -0.04 4.32 4.12 3h42B1 THR 472 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 3h42B1 ALA 473 H -0.17 0.42 0.26 -0.55 8.40 8.36 3h42B1 ALA 473 HA -0.07 0.20 0.95 -0.75 4.34 4.67 3h42B1 ALA 473 HB3 -0.08 0.01 0.05 -0.04 1.41 1.34 3h42B1 ILE 474 H -0.03 0.22 0.21 -0.55 8.25 8.11 3h42B1 ILE 474 HA -0.07 0.40 1.13 -0.75 4.18 4.89 3h42B1 ILE 474 HB -0.03 -0.04 0.08 -0.04 1.89 1.86 3h42B1 ILE 474 HG12 -0.08 0.05 -0.18 -0.04 1.49 1.24 3h42B1 ILE 474 HG13 -0.07 -0.06 -0.52 -0.04 1.21 0.52 3h42B1 ILE 474 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.59 3h42B1 ILE 474 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 3h42B1 ALA 475 H -0.04 0.63 0.30 -0.55 8.40 8.75 3h42B1 ALA 475 HA 0.02 0.16 0.89 -0.75 4.34 4.66 3h42B1 ALA 475 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 3h42B1 ARG 476 H 0.02 0.24 0.12 -0.55 8.46 8.28 3h42B1 ARG 476 HA -0.00 0.16 0.97 -0.75 4.34 4.71 3h42B1 ARG 476 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 3h42B1 ARG 476 HB3 0.01 0.17 0.00 -0.04 1.80 1.93 3h42B1 ARG 476 HG2 -0.01 0.03 -0.14 -0.04 1.67 1.51 3h42B1 ARG 476 HG3 -0.00 -0.08 -0.34 -0.04 1.67 1.21 3h42B1 ARG 476 HD2 0.01 -0.01 -0.08 -0.04 3.22 3.10 3h42B1 ARG 476 HD3 0.00 0.07 -0.08 -0.04 3.22 3.18 3h42B1 CYS 477 H 0.01 0.19 0.11 -0.55 8.50 8.26 3h42B1 CYS 477 HA 0.02 0.15 0.77 -0.75 4.58 4.77 3h42B1 CYS 477 HB2 0.02 0.09 -0.09 -0.04 2.97 2.95 3h42B1 CYS 477 HB3 0.02 -0.02 -0.05 -0.04 2.97 2.88 3h42B1 ALA 478 H 0.02 0.10 0.05 -0.55 8.40 8.02 3h42B1 ALA 478 HA 0.02 0.13 0.54 -0.75 4.34 4.27 3h42B1 ALA 478 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3h42B1 PRO 479 HA 0.01 0.14 0.37 -0.51 4.44 4.45 3h42B1 PRO 479 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 3h42B1 PRO 479 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 3h42B1 PRO 479 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3h42B1 PRO 479 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 3h42B1 PRO 479 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 3h42B1 PRO 479 HD3 0.01 0.14 0.24 -0.04 3.65 4.00 3h42B1 ASP 480 H 0.02 0.03 -0.17 -0.55 8.40 7.74 3h42B1 ASP 480 HA 0.03 0.15 0.53 -0.75 4.63 4.59 3h42B1 ASP 480 HB2 0.03 -0.09 0.02 -0.04 2.71 2.63 3h42B1 ASP 480 HB3 0.04 0.01 0.08 -0.04 2.70 2.78 3h42B1 GLU 481 H 0.03 0.37 -0.58 -0.55 8.60 7.87 3h42B1 GLU 481 HA 0.05 0.17 0.72 -0.75 4.29 4.47 3h42B1 GLU 481 HB2 0.03 0.08 -0.04 -0.04 2.09 2.12 3h42B1 GLU 481 HB3 0.04 0.00 -0.08 -0.04 1.99 1.91 3h42B1 GLU 481 HG2 0.04 0.06 -0.34 -0.04 2.34 2.06 3h42B1 GLU 481 HG3 0.03 -0.16 -0.26 -0.04 2.34 1.91 3h42B1 GLU 482 H 0.05 0.64 0.37 -0.55 8.60 9.11 3h42B1 GLU 482 HA 0.03 0.16 0.90 -0.75 4.29 4.63 3h42B1 GLU 482 HB2 0.05 -0.03 0.03 -0.04 2.09 2.09 3h42B1 GLU 482 HB3 0.04 -0.01 -0.04 -0.04 1.99 1.93 3h42B1 GLU 482 HG2 0.05 -0.01 -0.03 -0.04 2.34 2.31 3h42B1 GLU 482 HG3 0.05 0.00 0.00 -0.04 2.34 2.36 3h42B1 LEU 483 H 0.02 0.16 0.10 -0.55 8.37 8.11 3h42B1 LEU 483 HA 0.02 0.24 0.93 -0.75 4.35 4.79 3h42B1 LEU 483 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 3h42B1 LEU 483 HB3 0.01 -0.06 0.10 -0.04 1.64 1.65 3h42B1 LEU 483 HG 0.01 0.08 -0.03 -0.04 1.64 1.66 3h42B1 LEU 483 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3h42B1 LEU 483 HD23 -0.00 -0.02 -0.36 -0.04 0.89 0.46 3h42B1 LEU 484 H 0.03 0.53 0.26 -0.55 8.37 8.64 3h42B1 LEU 484 HA 0.04 0.07 0.46 -0.75 4.35 4.17 3h42B1 LEU 484 HB2 0.04 0.10 -0.01 -0.04 1.64 1.73 3h42B1 LEU 484 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 3h42B1 LEU 484 HG 0.05 0.06 -0.14 -0.04 1.64 1.57 3h42B1 LEU 484 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.78 3h42B1 LEU 484 HD23 0.05 -0.02 -0.34 -0.04 0.89 0.54 3h42B1 SER 485 H 0.02 0.23 0.12 -0.55 8.46 8.28 3h42B1 SER 485 HA 0.03 0.04 0.18 -0.75 4.49 3.99 3h42B1 SER 485 HB2 0.03 -0.19 0.22 -0.04 3.95 3.97 3h42B1 SER 485 HB3 0.04 0.32 -0.13 -0.04 3.93 4.11 3h42B1 CYS 486 H 0.01 0.25 0.01 -0.55 8.50 8.22 3h42B1 CYS 486 HA -0.04 0.26 0.88 -0.75 4.58 4.93 3h42B1 CYS 486 HB2 -0.02 0.07 -0.45 -0.04 2.97 2.53 3h42B1 CYS 486 HB3 -0.00 -0.07 -0.19 -0.04 2.97 2.66 3h42B1 SER 487 H -0.07 0.65 0.33 -0.55 8.46 8.82 3h42B1 SER 487 HA 0.01 0.15 0.90 -0.75 4.49 4.79 3h42B1 SER 487 HB2 0.02 -0.12 0.32 -0.04 3.95 4.12 3h42B1 SER 487 HB3 0.00 0.11 0.08 -0.04 3.93 4.07 3h42B1 SER 488 H 0.05 0.23 0.33 -0.55 8.46 8.52 3h42B1 SER 488 HA 0.00 0.22 0.81 -0.75 4.49 4.77 3h42B1 SER 488 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 3h42B1 SER 488 HB3 -0.04 0.02 -0.22 -0.04 3.93 3.65 3h42B1 PHE 489 H 0.21 0.42 0.28 -0.55 8.34 8.70 3h42B1 PHE 489 HA 0.16 0.29 0.89 -0.75 4.62 5.21 3h42B1 PHE 489 HB2 0.29 0.08 -0.30 -0.04 3.15 3.18 3h42B1 PHE 489 HB3 0.36 -0.04 -0.08 -0.04 3.06 3.26 3h42B1 PHE 489 HD2 0.39 -0.01 -0.31 -0.04 7.28 7.31 3h42B1 PHE 489 HE2 0.20 -0.01 -0.20 -0.04 7.38 7.33 3h42B1 PHE 489 HZ 0.19 0.02 -0.17 -0.04 7.32 7.31 3h42B1 SER 490 H -0.29 0.74 0.23 -0.55 8.46 8.60 3h42B1 SER 490 HA -0.28 0.14 0.82 -0.75 4.49 4.42 3h42B1 SER 490 HB2 -0.12 0.08 -0.06 -0.04 3.95 3.81 3h42B1 SER 490 HB3 -0.10 0.04 -0.01 -0.04 3.93 3.82 3h42B1 ARG 491 H -0.21 0.19 0.12 -0.55 8.46 8.01 3h42B1 ARG 491 HA -0.19 0.16 0.36 -0.75 4.34 3.92 3h42B1 ARG 491 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 3h42B1 ARG 491 HB3 0.07 0.06 0.03 -0.04 1.80 1.92 3h42B1 ARG 491 HG2 0.28 0.06 -0.06 -0.04 1.67 1.90 3h42B1 ARG 491 HG3 0.09 -0.03 -0.01 -0.04 1.67 1.68 3h42B1 ARG 491 HD2 0.15 -0.02 -0.01 -0.04 3.22 3.29 3h42B1 ARG 491 HD3 0.15 0.02 -0.04 -0.04 3.22 3.32 3h42B1 SER 492 H -0.05 -0.01 -0.11 -0.55 8.46 7.74 3h42B1 SER 492 HA 0.02 0.17 0.58 -0.75 4.49 4.51 3h42B1 SER 492 HB2 0.02 0.09 0.10 -0.04 3.95 4.12 3h42B1 SER 492 HB3 0.01 0.01 0.13 -0.04 3.93 4.03 3h42B1 GLY 493 H -0.06 0.02 -0.37 -0.55 8.43 7.47 3h42B1 GLY 493 HA2 0.03 0.15 0.36 -0.51 4.01 4.04 3h42B1 GLY 493 HA3 0.05 0.18 0.63 -0.51 4.01 4.37 3h42B1 LYS 494 H 0.00 -0.05 -0.37 -0.55 8.42 7.45 3h42B1 LYS 494 HA 0.04 0.21 0.63 -0.75 4.32 4.44 3h42B1 LYS 494 HB2 0.00 -0.14 0.10 -0.04 1.87 1.79 3h42B1 LYS 494 HB3 0.01 -0.08 -0.07 -0.04 1.79 1.61 3h42B1 LYS 494 HG2 0.04 0.06 -0.09 -0.04 1.46 1.43 3h42B1 LYS 494 HG3 0.03 0.06 -0.16 -0.04 1.46 1.35 3h42B1 LYS 494 HD2 0.03 0.00 -0.07 -0.04 1.69 1.61 3h42B1 LYS 494 HD3 0.03 -0.11 -0.32 -0.04 1.68 1.24 3h42B1 LYS 494 HE2 0.03 0.03 0.00 -0.04 2.99 3.02 3h42B1 LYS 494 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 3h42B1 ARG 495 H 0.06 0.48 0.31 -0.55 8.46 8.76 3h42B1 ARG 495 HA -0.11 -0.04 0.79 -0.75 4.34 4.23 3h42B1 ARG 495 HB2 -0.12 0.08 0.13 -0.04 1.90 1.95 3h42B1 ARG 495 HB3 -0.05 -0.04 -0.24 -0.04 1.80 1.43 3h42B1 ARG 495 HG2 0.09 0.17 -0.02 -0.04 1.67 1.87 3h42B1 ARG 495 HG3 0.03 -0.11 -0.16 -0.04 1.67 1.39 3h42B1 ARG 495 HD2 0.03 -0.07 -0.14 -0.04 3.22 3.00 3h42B1 ARG 495 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.06 3h42B1 ARG 496 H -0.29 0.58 0.06 -0.55 8.46 8.26 3h42B1 ARG 496 HA -1.12 0.19 0.91 -0.75 4.34 3.56 3h42B1 ARG 496 HB2 -0.40 0.03 -0.11 -0.04 1.90 1.38 3h42B1 ARG 496 HB3 -0.67 0.20 0.24 -0.04 1.80 1.53 3h42B1 ARG 496 HG2 -0.29 0.07 -0.10 -0.04 1.67 1.31 3h42B1 ARG 496 HG3 -0.37 -0.17 -0.35 -0.04 1.67 0.74 3h42B1 ARG 496 HD2 -0.31 0.15 0.05 -0.04 3.22 3.07 3h42B1 ARG 496 HD3 -0.67 -0.15 -0.00 -0.04 3.22 2.36 3h42B1 GLY 497 H -0.48 0.02 -0.06 -0.55 8.43 7.36 3h42B1 GLY 497 HA2 -0.27 -0.01 0.38 -0.51 4.01 3.61 3h42B1 GLY 497 HA3 -0.72 0.26 0.74 -0.51 4.01 3.77 3h42B1 GLU 498 H 0.02 0.50 0.23 -0.55 8.60 8.80 3h42B1 GLU 498 HA -0.08 0.19 0.93 -0.75 4.29 4.57 3h42B1 GLU 498 HB2 -0.08 0.06 -0.14 -0.04 2.09 1.89 3h42B1 GLU 498 HB3 -0.05 -0.06 -0.34 -0.04 1.99 1.50 3h42B1 GLU 498 HG2 0.02 -0.05 -0.34 -0.04 2.34 1.93 3h42B1 GLU 498 HG3 -0.01 0.06 -0.51 -0.04 2.34 1.84 3h42B1 ARG 499 H -0.14 0.78 0.32 -0.55 8.46 8.86 3h42B1 ARG 499 HA -0.28 0.07 0.57 -0.75 4.34 3.95 3h42B1 ARG 499 HB2 -0.54 0.01 -0.09 -0.04 1.90 1.24 3h42B1 ARG 499 HB3 -0.23 0.05 -0.23 -0.04 1.80 1.35 3h42B1 ARG 499 HG2 -0.09 0.06 -0.13 -0.04 1.67 1.47 3h42B1 ARG 499 HG3 -0.17 -0.07 -0.19 -0.04 1.67 1.21 3h42B1 ARG 499 HD2 -0.53 0.01 -0.17 -0.04 3.22 2.50 3h42B1 ARG 499 HD3 -0.01 -0.01 -0.16 -0.04 3.22 3.00 3h42B1 MET 500 H -0.26 0.15 0.02 -0.55 8.47 7.84 3h42B1 MET 500 HA -0.08 0.34 1.06 -0.75 4.52 5.08 3h42B1 MET 500 HB2 -0.02 -0.08 0.03 -0.04 2.15 2.05 3h42B1 MET 500 HB3 -0.02 0.07 -0.10 -0.04 2.03 1.95 3h42B1 MET 500 HG2 -0.02 0.08 -0.25 -0.04 2.63 2.40 3h42B1 MET 500 HG3 -0.02 -0.10 -0.28 -0.04 2.56 2.12 3h42B1 MET 500 HE3 0.08 -0.03 -0.36 -0.04 2.10 1.75 3h42B1 GLU 501 H -0.07 0.41 0.19 -0.55 8.60 8.59 3h42B1 GLU 501 HA -0.04 0.15 0.81 -0.75 4.29 4.46 3h42B1 GLU 501 HB2 -0.05 -0.02 -0.09 -0.04 2.09 1.89 3h42B1 GLU 501 HB3 -0.03 0.06 0.02 -0.04 1.99 2.00 3h42B1 GLU 501 HG2 -0.06 0.02 -0.18 -0.04 2.34 2.07 3h42B1 GLU 501 HG3 -0.10 -0.02 -0.31 -0.04 2.34 1.87 3h42B1 ALA 502 H -0.01 0.13 0.14 -0.55 8.40 8.11 3h42B1 ALA 502 HA -0.01 0.32 0.83 -0.75 4.34 4.72 3h42B1 ALA 502 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 3h42B1 GLN 503 H -0.01 0.87 0.20 -0.55 8.47 8.99 3h42B1 GLN 503 HA -0.01 0.05 0.54 -0.75 4.36 4.19 3h42B1 GLN 503 HB2 -0.01 0.06 0.00 -0.04 2.15 2.16 3h42B1 GLN 503 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 3h42B1 GLN 503 HG2 -0.01 0.08 0.05 -0.04 2.40 2.47 3h42B1 GLN 503 HG3 -0.02 -0.04 -0.52 -0.04 2.39 1.76 3h42B1 GLN 503 HE21 -0.03 -0.01 -0.09 -0.04 6.97 6.80 3h42B1 GLN 503 HE22 -0.03 0.01 -0.10 -0.04 7.69 7.54 3h42B1 GLY 504 H -0.00 0.15 0.09 -0.55 8.43 8.12 3h42B1 GLY 504 HA2 0.00 0.03 0.33 -0.51 4.01 3.85 3h42B1 GLY 504 HA3 0.00 0.12 0.47 -0.51 4.01 4.09 3h42B1 GLY 505 H -0.00 0.00 -0.25 -0.55 8.43 7.64 3h42B1 GLY 505 HA2 0.00 -0.03 0.23 -0.51 4.01 3.70 3h42B1 GLY 505 HA3 0.00 0.09 0.30 -0.51 4.01 3.89 3h42B1 LYS 506 H -0.00 0.23 -0.61 -0.55 8.42 7.48 3h42B1 LYS 506 HA 0.01 0.19 0.88 -0.75 4.32 4.63 3h42B1 LYS 506 HB2 0.00 0.09 -0.07 -0.04 1.87 1.85 3h42B1 LYS 506 HB3 0.00 -0.04 -0.08 -0.04 1.79 1.63 3h42B1 LYS 506 HG2 0.01 -0.01 -0.03 -0.04 1.46 1.38 3h42B1 LYS 506 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 3h42B1 LYS 506 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 3h42B1 LYS 506 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 3h42B1 LYS 506 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 3h42B1 LYS 506 HE3 0.02 0.10 0.11 -0.04 2.99 3.17 3h42B1 LEU 507 H 0.00 0.18 0.13 -0.55 8.37 8.14 3h42B1 LEU 507 HA -0.01 0.27 0.85 -0.75 4.35 4.71 3h42B1 LEU 507 HB2 0.01 -0.05 0.16 -0.04 1.64 1.71 3h42B1 LEU 507 HB3 -0.00 0.05 -0.08 -0.04 1.64 1.57 3h42B1 LEU 507 HG 0.00 -0.03 -0.11 -0.04 1.64 1.45 3h42B1 LEU 507 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.74 3h42B1 LEU 507 HD23 -0.01 0.01 -0.30 -0.04 0.89 0.56 3h42B1 VAL 508 H -0.02 0.58 0.32 -0.55 8.24 8.56 3h42B1 VAL 508 HA -0.02 0.23 0.97 -0.75 4.13 4.56 3h42B1 VAL 508 HB -0.03 0.00 -0.01 -0.04 2.12 2.04 3h42B1 VAL 508 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3h42B1 VAL 508 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.64 3h42B1 CYS 509 H -0.04 0.61 0.27 -0.55 8.50 8.79 3h42B1 CYS 509 HA -0.07 0.20 0.93 -0.75 4.58 4.88 3h42B1 CYS 509 HB2 -0.04 0.05 -0.05 -0.04 2.97 2.89 3h42B1 CYS 509 HB3 -0.05 -0.03 0.16 -0.04 2.97 3.01 3h42B1 ARG 510 H -0.13 0.77 0.33 -0.55 8.46 8.88 3h42B1 ARG 510 HA -0.17 0.36 1.12 -0.75 4.34 4.90 3h42B1 ARG 510 HB2 -0.15 -0.06 -0.09 -0.04 1.90 1.56 3h42B1 ARG 510 HB3 -0.22 -0.02 0.09 -0.04 1.80 1.61 3h42B1 ARG 510 HG2 -0.46 -0.06 -0.18 -0.04 1.67 0.93 3h42B1 ARG 510 HG3 -0.52 0.15 -0.24 -0.04 1.67 1.01 3h42B1 ARG 510 HD2 -0.19 0.00 -0.16 -0.04 3.22 2.83 3h42B1 ARG 510 HD3 -0.14 -0.02 -0.14 -0.04 3.22 2.88 3h42B1 ALA 511 H -0.21 0.59 0.34 -0.55 8.40 8.56 3h42B1 ALA 511 HA -0.23 0.19 1.06 -0.75 4.34 4.61 3h42B1 ALA 511 HB3 -0.12 -0.03 -0.07 -0.04 1.41 1.15 3h42B1 HIS 512 H -0.16 0.66 0.23 -0.55 8.41 8.60 3h42B1 HIS 512 HA -0.16 0.20 0.90 -0.75 4.63 4.81 3h42B1 HIS 512 HB2 -0.29 0.03 -0.09 -0.04 3.26 2.87 3h42B1 HIS 512 HB3 -0.23 0.10 -0.05 -0.04 3.20 2.98 3h42B1 HIS 512 HD2 -0.31 0.00 -0.28 -0.04 6.97 6.34 3h42B1 HIS 512 HE1 -0.16 -0.04 -0.15 -0.04 7.75 7.36 3h42B1 ASN 513 H -0.07 0.51 0.17 -0.55 8.53 8.59 3h42B1 ASN 513 HA -0.13 -0.05 0.64 -0.75 4.76 4.46 3h42B1 ASN 513 HB2 -0.10 -0.07 -0.01 -0.04 2.88 2.67 3h42B1 ASN 513 HB3 -0.06 0.09 -0.03 -0.04 2.79 2.75 3h42B1 ASN 513 HD21 -0.01 0.01 -0.38 -0.04 7.03 6.61 3h42B1 ASN 513 HD22 -0.02 0.26 -0.17 -0.04 7.74 7.77 3h42B1 ALA 514 H -0.12 0.18 0.14 -0.55 8.40 8.05 3h42B1 ALA 514 HA -0.34 0.21 0.54 -0.75 4.34 3.99 3h42B1 ALA 514 HB3 -0.06 -0.00 -0.24 -0.04 1.41 1.07 3h42B1 PHE 515 H -0.24 0.16 0.14 -0.55 8.34 7.84 3h42B1 PHE 515 HA -0.00 0.14 0.44 -0.75 4.62 4.45 3h42B1 PHE 515 HB2 0.01 -0.05 0.08 -0.04 3.15 3.16 3h42B1 PHE 515 HB3 0.01 -0.02 0.12 -0.04 3.06 3.12 3h42B1 PHE 515 HD2 0.01 -0.06 0.03 -0.04 7.28 7.21 3h42B1 PHE 515 HE2 0.00 0.01 -0.04 -0.04 7.38 7.32 3h42B1 PHE 515 HZ -0.01 -0.02 0.01 -0.04 7.32 7.27 3h42B1 GLY 516 H 0.07 -0.02 -0.34 -0.55 8.43 7.60 3h42B1 GLY 516 HA2 0.07 0.23 0.86 -0.51 4.01 4.66 3h42B1 GLY 516 HA3 0.06 -0.05 0.29 -0.51 4.01 3.80 3h42B1 GLY 517 H 0.02 0.47 -0.33 -0.55 8.43 8.05 3h42B1 GLY 517 HA2 0.01 0.05 0.60 -0.51 4.01 4.16 3h42B1 GLY 517 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 3h42B1 GLU 518 H 0.01 0.05 0.21 -0.55 8.60 8.32 3h42B1 GLU 518 HA 0.03 0.20 0.66 -0.75 4.29 4.44 3h42B1 GLU 518 HB2 0.06 -0.02 0.07 -0.04 2.09 2.15 3h42B1 GLU 518 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 3h42B1 GLU 518 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 3h42B1 GLU 518 HG3 0.02 0.03 0.14 -0.04 2.34 2.49 3h42B1 GLY 519 H -0.02 0.04 -0.12 -0.55 8.43 7.78 3h42B1 GLY 519 HA2 -0.12 0.26 0.20 -0.51 4.01 3.84 3h42B1 GLY 519 HA3 -0.03 0.02 0.72 -0.51 4.01 4.21 3h42B1 VAL 520 H -0.37 0.19 0.17 -0.55 8.24 7.68 3h42B1 VAL 520 HA -0.29 0.25 1.05 -0.75 4.13 4.39 3h42B1 VAL 520 HB -0.11 0.09 -0.07 -0.04 2.12 2.00 3h42B1 VAL 520 HG13 -0.13 0.00 -0.19 -0.04 0.97 0.61 3h42B1 VAL 520 HG23 -0.17 -0.01 -0.38 -0.04 0.95 0.35 3h42B1 TYR 521 H 0.12 0.69 0.34 -0.55 8.29 8.89 3h42B1 TYR 521 HA 0.02 0.23 0.88 -0.75 4.56 4.94 3h42B1 TYR 521 HB2 0.37 -0.06 0.07 -0.04 3.06 3.40 3h42B1 TYR 521 HB3 0.34 0.12 -0.04 -0.04 2.98 3.36 3h42B1 TYR 521 HD2 0.36 0.23 -0.12 -0.04 7.15 7.59 3h42B1 TYR 521 HE2 0.23 -0.06 -0.05 -0.04 6.85 6.93 3h42B1 ALA 522 H 0.08 0.18 0.07 -0.55 8.40 8.18 3h42B1 ALA 522 HA -0.06 0.24 0.86 -0.75 4.34 4.63 3h42B1 ALA 522 HB3 -0.06 -0.02 -0.11 -0.04 1.41 1.18 3h42B1 ILE 523 H -0.14 0.68 0.18 -0.55 8.25 8.42 3h42B1 ILE 523 HA -0.35 0.28 1.03 -0.75 4.18 4.39 3h42B1 ILE 523 HB -0.32 -0.07 -0.03 -0.04 1.89 1.42 3h42B1 ILE 523 HG12 -1.87 0.05 -0.24 -0.04 1.49 -0.61 3h42B1 ILE 523 HG13 -0.45 -0.16 -0.81 -0.04 1.21 -0.25 3h42B1 ILE 523 HG23 -0.67 0.01 -0.19 -0.04 0.93 0.04 3h42B1 ILE 523 HD13 -0.70 -0.00 -0.28 -0.04 0.88 -0.15 3h42B1 ALA 524 H -0.13 0.63 0.27 -0.55 8.40 8.63 3h42B1 ALA 524 HA -0.06 0.20 0.87 -0.75 4.34 4.59 3h42B1 ALA 524 HB3 -0.03 0.01 -0.08 -0.04 1.41 1.28 3h42B1 ARG 525 H -0.01 0.47 0.23 -0.55 8.46 8.60 3h42B1 ARG 525 HA 0.00 0.29 0.99 -0.75 4.34 4.87 3h42B1 ARG 525 HB2 -0.00 -0.08 -0.11 -0.04 1.90 1.66 3h42B1 ARG 525 HB3 0.02 -0.10 0.16 -0.04 1.80 1.83 3h42B1 ARG 525 HG2 0.03 0.10 -0.12 -0.04 1.67 1.65 3h42B1 ARG 525 HG3 0.04 -0.01 -0.16 -0.04 1.67 1.50 3h42B1 ARG 525 HD2 0.03 0.09 -0.19 -0.04 3.22 3.11 3h42B1 ARG 525 HD3 0.02 -0.15 -0.21 -0.04 3.22 2.84 3h42B1 CYS 526 H 0.03 0.76 0.30 -0.55 8.50 9.04 3h42B1 CYS 526 HA 0.03 0.25 0.98 -0.75 4.58 5.09 3h42B1 CYS 526 HB2 0.03 0.02 0.06 -0.04 2.97 3.04 3h42B1 CYS 526 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.86 3h42B1 CYS 527 H 0.05 0.61 0.39 -0.55 8.50 9.00 3h42B1 CYS 527 HA 0.07 0.31 1.20 -0.75 4.58 5.40 3h42B1 CYS 527 HB2 0.06 -0.08 -0.08 -0.04 2.97 2.83 3h42B1 CYS 527 HB3 0.06 0.14 -0.10 -0.04 2.97 3.03 3h42B1 LEU 528 H 0.09 0.54 0.26 -0.55 8.37 8.71 3h42B1 LEU 528 HA 0.09 0.11 0.88 -0.75 4.35 4.67 3h42B1 LEU 528 HB2 0.12 0.01 0.26 -0.04 1.64 1.99 3h42B1 LEU 528 HB3 0.13 0.02 0.05 -0.04 1.64 1.79 3h42B1 LEU 528 HG 0.07 -0.01 -0.15 -0.04 1.64 1.50 3h42B1 LEU 528 HD13 0.05 0.00 -0.18 -0.04 0.93 0.77 3h42B1 LEU 528 HD23 0.06 -0.00 -0.14 -0.04 0.89 0.77 3h42B1 LEU 529 H 0.10 0.24 0.03 -0.55 8.37 8.19 3h42B1 LEU 529 HA 0.24 0.23 0.80 -0.75 4.35 4.86 3h42B1 LEU 529 HB2 0.09 -0.04 -0.11 -0.04 1.64 1.54 3h42B1 LEU 529 HB3 0.08 -0.05 0.04 -0.04 1.64 1.66 3h42B1 LEU 529 HG 0.11 0.00 -0.21 -0.04 1.64 1.50 3h42B1 LEU 529 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.73 3h42B1 LEU 529 HD23 0.13 0.04 -0.13 -0.04 0.89 0.88 3h42B1 PRO 530 HA 0.08 -0.01 0.48 -0.51 4.44 4.49 3h42B1 PRO 530 HB2 0.02 0.03 -0.01 -0.04 2.28 2.29 3h42B1 PRO 530 HB3 0.14 0.01 0.09 -0.04 2.02 2.22 3h42B1 PRO 530 HG2 -0.08 0.06 0.05 -0.04 2.03 2.02 3h42B1 PRO 530 HG3 0.39 0.06 0.04 -0.04 2.03 2.48 3h42B1 PRO 530 HD2 0.44 0.14 0.14 -0.04 3.68 4.36 3h42B1 PRO 530 HD3 0.45 0.15 -0.11 -0.04 3.65 4.09 3h42B1 GLN 531 H 0.04 0.11 0.23 -0.55 8.47 8.30 3h42B1 GLN 531 HA 0.02 -0.00 0.36 -0.75 4.36 3.98 3h42B1 GLN 531 HB2 -0.02 0.21 -0.19 -0.04 2.15 2.11 3h42B1 GLN 531 HB3 0.01 -0.04 0.23 -0.04 2.02 2.18 3h42B1 GLN 531 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 3h42B1 GLN 531 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.30 3h42B1 GLN 531 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 3h42B1 GLN 531 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3h42B1 ALA 532 H 0.04 0.17 -0.11 -0.55 8.40 7.95 3h42B1 ALA 532 HA 0.04 0.36 0.88 -0.75 4.34 4.87 3h42B1 ALA 532 HB3 0.04 -0.03 -0.08 -0.04 1.41 1.30 3h42B1 ALA 533 H 0.03 0.64 0.30 -0.55 8.40 8.82 3h42B1 ALA 533 HA 0.01 0.16 0.88 -0.75 4.34 4.64 3h42B1 ALA 533 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 3h42B1 CYS 534 H 0.03 0.17 0.05 -0.55 8.50 8.20 3h42B1 CYS 534 HA 0.04 0.34 1.13 -0.75 4.58 5.34 3h42B1 CYS 534 HB2 0.03 -0.03 -0.01 -0.04 2.97 2.92 3h42B1 CYS 534 HB3 0.05 0.02 0.02 -0.04 2.97 3.02 3h42B1 SER 535 H 0.09 0.49 0.38 -0.55 8.46 8.88 3h42B1 SER 535 HA 0.00 0.04 0.58 -0.75 4.49 4.36 3h42B1 SER 535 HB2 -0.09 -0.02 0.07 -0.04 3.95 3.87 3h42B1 SER 535 HB3 0.06 0.13 -0.21 -0.04 3.93 3.87 3h42B1 VAL 536 H -0.09 0.16 0.18 -0.55 8.24 7.93 3h42B1 VAL 536 HA 0.06 0.42 1.14 -0.75 4.13 5.00 3h42B1 VAL 536 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 3h42B1 VAL 536 HG13 0.10 0.02 -0.13 -0.04 0.97 0.92 3h42B1 VAL 536 HG23 0.02 0.01 -0.18 -0.04 0.95 0.75 3h42B1 HIS 537 H 0.18 0.52 0.34 -0.55 8.41 8.90 3h42B1 HIS 537 HA 0.07 0.14 0.94 -0.75 4.63 5.02 3h42B1 HIS 537 HB2 0.06 -0.03 0.04 -0.04 3.26 3.29 3h42B1 HIS 537 HB3 0.05 0.03 0.02 -0.04 3.20 3.26 3h42B1 HIS 537 HD2 0.09 0.08 -0.27 -0.04 6.97 6.83 3h42B1 HIS 537 HE1 0.06 -0.02 -0.05 -0.04 7.75 7.70 3h42B1 THR 538 H 0.10 0.19 0.20 -0.55 8.28 8.23 3h42B1 THR 538 HA 0.00 0.40 1.13 -0.75 4.39 5.17 3h42B1 THR 538 HB 0.08 -0.04 0.04 -0.04 4.32 4.35 3h42B1 THR 538 HG23 -0.11 0.02 -0.17 -0.04 1.22 0.91 3h42B1 ALA 539 H -0.10 0.52 0.33 -0.55 8.40 8.60 3h42B1 ALA 539 HA -0.01 0.16 0.77 -0.75 4.34 4.50 3h42B1 ALA 539 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3h42B1 PRO 540 HA -0.04 0.04 0.58 -0.51 4.44 4.50 3h42B1 PRO 540 HB2 -0.00 0.12 0.06 -0.04 2.28 2.43 3h42B1 PRO 540 HB3 0.00 -0.05 0.10 -0.04 2.02 2.04 3h42B1 PRO 540 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 3h42B1 PRO 540 HG3 0.00 -0.01 0.07 -0.04 2.03 2.05 3h42B1 PRO 540 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 3h42B1 PRO 540 HD3 0.00 0.12 0.10 -0.04 3.65 3.82 3h42B1 PRO 541 HA -0.00 0.21 0.31 -0.51 4.44 4.46 3h42B1 PRO 541 HB2 0.02 -0.06 -0.07 -0.04 2.28 2.12 3h42B1 PRO 541 HB3 0.03 -0.06 -0.08 -0.04 2.02 1.87 3h42B1 PRO 541 HG2 0.02 -0.03 0.00 -0.04 2.03 1.98 3h42B1 PRO 541 HG3 0.00 -0.02 -0.42 -0.04 2.03 1.56 3h42B1 PRO 541 HD2 0.00 0.06 0.13 -0.04 3.68 3.83 3h42B1 PRO 541 HD3 -0.03 0.06 0.13 -0.04 3.65 3.77 3h42B1 ALA 542 H -0.00 0.38 0.31 -0.55 8.40 8.55 3h42B1 ALA 542 HA -0.00 0.24 0.81 -0.75 4.34 4.63 3h42B1 ALA 542 HB3 -0.02 -0.03 -0.09 -0.04 1.41 1.24 3h42B1 GLU 543 H -0.01 0.09 0.14 -0.55 8.60 8.27 3h42B1 GLU 543 HA -0.02 -0.05 0.31 -0.75 4.29 3.77 3h42B1 GLU 543 HB2 -0.00 0.36 0.38 -0.04 2.09 2.79 3h42B1 GLU 543 HB3 -0.01 -0.04 0.27 -0.04 1.99 2.17 3h42B1 GLU 543 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 3h42B1 GLU 543 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 3h42B1 ALA 544 H -0.05 0.09 0.10 -0.55 8.40 7.99 3h42B1 ALA 544 HA -0.03 0.22 0.74 -0.75 4.34 4.51 3h42B1 ALA 544 HB3 -0.02 0.07 -0.04 -0.04 1.41 1.38 3h42B1 SER 545 H -0.03 0.20 0.14 -0.55 8.46 8.22 3h42B1 SER 545 HA -0.06 0.12 0.52 -0.75 4.49 4.32 3h42B1 SER 545 HB2 -0.03 -0.01 0.11 -0.04 3.95 3.99 3h42B1 SER 545 HB3 -0.03 0.05 0.03 -0.04 3.93 3.94 3h42B1 MET 546 H -0.03 0.05 -0.14 -0.55 8.47 7.80 3h42B1 MET 546 HA -0.04 0.17 0.63 -0.75 4.52 4.53 3h42B1 MET 546 HB2 -0.02 -0.02 0.01 -0.04 2.15 2.08 3h42B1 MET 546 HB3 -0.02 0.06 0.06 -0.04 2.03 2.10 3h42B1 MET 546 HG2 -0.02 0.05 -0.01 -0.04 2.63 2.60 3h42B1 MET 546 HG3 -0.02 -0.09 -0.08 -0.04 2.56 2.33 3h42B1 MET 546 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 3h42B1 GLY 547 H -0.06 0.11 -0.72 -0.55 8.43 7.21 3h42B1 GLY 547 HA2 -0.10 -0.15 0.25 -0.51 4.01 3.50 3h42B1 GLY 547 HA3 -0.07 0.26 0.32 -0.51 4.01 4.00 3h42B1 THR 548 H -0.03 0.39 -0.11 -0.55 8.28 7.97 3h42B1 THR 548 HA -0.02 0.11 0.80 -0.75 4.39 4.54 3h42B1 THR 548 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 3h42B1 THR 548 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.98 3h42B1 ARG 549 H -0.01 0.23 0.13 -0.55 8.46 8.26 3h42B1 ARG 549 HA 0.01 0.39 1.03 -0.75 4.34 5.02 3h42B1 ARG 549 HB2 0.02 -0.07 -0.06 -0.04 1.90 1.75 3h42B1 ARG 549 HB3 0.04 0.02 -0.07 -0.04 1.80 1.75 3h42B1 ARG 549 HG2 0.00 0.05 -0.32 -0.04 1.67 1.36 3h42B1 ARG 549 HG3 -0.00 -0.08 -0.81 -0.04 1.67 0.74 3h42B1 ARG 549 HD2 -0.00 0.03 -0.18 -0.04 3.22 3.02 3h42B1 ARG 549 HD3 0.02 -0.07 -0.14 -0.04 3.22 2.98 3h42B1 VAL 550 H 0.01 0.52 0.28 -0.55 8.24 8.51 3h42B1 VAL 550 HA -0.12 0.12 0.58 -0.75 4.13 3.96 3h42B1 VAL 550 HB -0.02 0.04 -0.22 -0.04 2.12 1.88 3h42B1 VAL 550 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 3h42B1 VAL 550 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 3h42B1 HIS 551 H -0.47 0.24 0.15 -0.55 8.41 7.79 3h42B1 HIS 551 HA -0.06 0.12 0.73 -0.75 4.63 4.66 3h42B1 HIS 551 HB2 -0.13 0.30 0.14 -0.04 3.26 3.53 3h42B1 HIS 551 HB3 -0.09 -0.07 -0.05 -0.04 3.20 2.94 3h42B1 HIS 551 HD2 -0.65 0.03 -0.53 -0.04 6.97 5.77 3h42B1 HIS 551 HE1 -0.06 -0.02 -0.09 -0.04 7.75 7.54 3h42B1 CYS 552 H 0.04 0.40 0.14 -0.55 8.50 8.53 3h42B1 CYS 552 HA -0.17 -0.01 0.50 -0.75 4.58 4.15 3h42B1 CYS 552 HB2 0.04 0.13 0.13 -0.04 2.97 3.23 3h42B1 CYS 552 HB3 0.07 -0.00 -0.14 -0.04 2.97 2.86 3h42B1 HIS 553 H -0.05 0.15 0.20 -0.55 8.41 8.17 3h42B1 HIS 553 HA 0.11 0.08 0.26 -0.75 4.63 4.31 3h42B1 HIS 553 HB2 -0.10 -0.06 0.15 -0.04 3.26 3.21 3h42B1 HIS 553 HB3 -0.02 -0.03 -0.02 -0.04 3.20 3.09 3h42B1 HIS 553 HD2 0.11 -0.01 -0.01 -0.04 6.97 7.01 3h42B1 HIS 553 HE1 -0.29 -0.01 0.03 -0.04 7.75 7.43 3h42B1 GLN 554 H -0.07 -0.01 -0.08 -0.55 8.47 7.77 3h42B1 GLN 554 HA -0.07 -0.02 0.28 -0.75 4.36 3.79 3h42B1 GLN 554 HB2 -0.82 0.01 -0.07 -0.04 2.15 1.22 3h42B1 GLN 554 HB3 -0.50 0.07 -0.01 -0.04 2.02 1.55 3h42B1 GLN 554 HG2 -0.14 0.00 0.01 -0.04 2.40 2.24 3h42B1 GLN 554 HG3 -0.12 -0.10 0.06 -0.04 2.39 2.18 3h42B1 GLN 554 HE21 0.30 0.05 -0.09 -0.04 6.97 7.19 3h42B1 GLN 554 HE22 -0.05 -0.07 -0.05 -0.04 7.69 7.48 3h42B1 GLN 555 H -0.02 0.05 0.17 -0.55 8.47 8.13 3h42B1 GLN 555 HA 0.05 0.14 0.58 -0.75 4.36 4.38 3h42B1 GLN 555 HB2 0.05 -0.03 0.13 -0.04 2.15 2.26 3h42B1 GLN 555 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 3h42B1 GLN 555 HG2 0.02 0.00 0.11 -0.04 2.40 2.49 3h42B1 GLN 555 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 3h42B1 GLN 555 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 3h42B1 GLN 555 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 3h42B1 GLY 556 H 0.07 0.18 0.17 -0.55 8.43 8.30 3h42B1 GLY 556 HA2 -0.01 0.01 0.34 -0.51 4.01 3.85 3h42B1 GLY 556 HA3 0.08 0.08 0.56 -0.51 4.01 4.23 3h42B1 HIS 557 H 0.26 0.29 -0.49 -0.55 8.41 7.93 3h42B1 HIS 557 HA 0.06 0.28 0.71 -0.75 4.63 4.93 3h42B1 HIS 557 HB2 0.06 0.17 -0.11 -0.04 3.26 3.34 3h42B1 HIS 557 HB3 0.08 -0.07 -0.24 -0.04 3.20 2.92 3h42B1 HIS 557 HD2 0.16 -0.02 -0.19 -0.04 6.97 6.88 3h42B1 HIS 557 HE1 0.13 -0.01 -0.10 -0.04 7.75 7.72 3h42B1 VAL 558 H 0.03 0.73 0.29 -0.55 8.24 8.75 3h42B1 VAL 558 HA 0.06 0.13 0.73 -0.75 4.13 4.30 3h42B1 VAL 558 HB 0.03 -0.01 -0.03 -0.04 2.12 2.08 3h42B1 VAL 558 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 3h42B1 VAL 558 HG23 0.00 0.07 -0.10 -0.04 0.95 0.89 3h42B1 LEU 559 H 0.05 0.11 0.16 -0.55 8.37 8.15 3h42B1 LEU 559 HA 0.08 0.27 0.76 -0.75 4.35 4.70 3h42B1 LEU 559 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 3h42B1 LEU 559 HB3 0.04 -0.07 0.14 -0.04 1.64 1.71 3h42B1 LEU 559 HG 0.05 -0.01 -0.37 -0.04 1.64 1.28 3h42B1 LEU 559 HD13 0.07 0.07 -0.11 -0.04 0.93 0.92 3h42B1 LEU 559 HD23 0.04 -0.02 -0.36 -0.04 0.89 0.50 3h42B1 THR 560 H 0.07 0.70 0.36 -0.55 8.28 8.87 3h42B1 THR 560 HA 0.06 0.13 0.78 -0.75 4.39 4.62 3h42B1 THR 560 HB 0.06 -0.04 -0.03 -0.04 4.32 4.26 3h42B1 THR 560 HG23 0.06 0.01 -0.23 -0.04 1.22 1.02 3h42B1 GLY 561 H 0.07 0.17 0.23 -0.55 8.43 8.35 3h42B1 GLY 561 HA2 0.05 -0.01 0.40 -0.51 4.01 3.94 3h42B1 GLY 561 HA3 0.05 0.16 0.47 -0.51 4.01 4.18 3h42B1 CYS 562 H 0.06 0.19 0.15 -0.55 8.50 8.34 3h42B1 CYS 562 HA 0.09 0.32 1.18 -0.75 4.58 5.42 3h42B1 CYS 562 HB2 0.06 -0.03 0.05 -0.04 2.97 3.01 3h42B1 CYS 562 HB3 0.08 0.06 0.02 -0.04 2.97 3.09 3h42B1 SER 563 H 0.16 0.76 0.42 -0.55 8.46 9.25 3h42B1 SER 563 HA 0.13 0.22 0.93 -0.75 4.49 5.02 3h42B1 SER 563 HB2 0.18 -0.13 0.00 -0.04 3.95 3.96 3h42B1 SER 563 HB3 0.12 0.11 -0.11 -0.04 3.93 4.01 3h42B1 SER 564 H 0.21 0.20 0.25 -0.55 8.46 8.58 3h42B1 SER 564 HA 0.28 0.26 0.89 -0.75 4.49 5.17 3h42B1 SER 564 HB2 0.19 0.03 -0.15 -0.04 3.95 3.97 3h42B1 SER 564 HB3 0.35 -0.08 0.11 -0.04 3.93 4.27 3h42B1 HIS 565 H 0.21 0.33 0.24 -0.55 8.41 8.64 3h42B1 HIS 565 HA -0.36 0.16 0.92 -0.75 4.63 4.59 3h42B1 HIS 565 HB2 -0.18 0.21 0.03 -0.04 3.26 3.28 3h42B1 HIS 565 HB3 0.03 0.05 -0.28 -0.04 3.20 2.95 3h42B1 HIS 565 HD2 -0.20 0.11 -0.31 -0.04 6.97 6.53 3h42B1 HIS 565 HE1 0.28 -0.02 -0.11 -0.04 7.75 7.85 3h42B1 TRP 566 H -0.76 0.53 0.21 -0.55 7.97 7.41 3h42B1 TRP 566 HA -0.13 0.11 1.00 -0.75 4.62 4.85 3h42B1 TRP 566 HB2 -0.07 -0.10 -0.01 -0.04 3.23 3.01 3h42B1 TRP 566 HB3 -0.08 -0.08 -0.17 -0.04 3.23 2.86 3h42B1 TRP 566 HD1 -0.08 0.36 -0.29 -0.04 7.22 7.18 3h42B1 TRP 566 HE1 -0.07 0.13 0.04 -0.04 10.20 10.26 3h42B1 TRP 566 HE3 -0.01 -0.07 -0.45 -0.04 7.59 7.02 3h42B1 TRP 566 HZ2 -0.03 0.12 -0.02 -0.04 7.44 7.47 3h42B1 TRP 566 HZ3 0.04 0.06 -0.11 -0.04 7.13 7.07 3h42B1 TRP 566 HH2 0.02 0.01 -0.04 -0.04 7.19 7.13 3h42B1 GLU 567 H 0.20 0.05 0.20 -0.55 8.60 8.51 3h42B1 GLU 567 HA 0.02 0.22 0.83 -0.75 4.29 4.60 3h42B1 GLU 567 HB2 0.08 -0.00 0.09 -0.04 2.09 2.22 3h42B1 GLU 567 HB3 0.10 -0.04 0.07 -0.04 1.99 2.07 3h42B1 GLU 567 HG2 0.07 -0.03 -0.01 -0.04 2.34 2.34 3h42B1 GLU 567 HG3 0.12 -0.00 0.01 -0.04 2.34 2.42 3h42B1 VAL 568 H 0.16 -0.02 0.12 -0.55 8.24 7.95 3h42B1 VAL 568 HA 0.14 0.06 0.42 -0.75 4.13 4.00 3h42B1 VAL 568 HB 0.06 -0.09 0.16 -0.04 2.12 2.21 3h42B1 VAL 568 HG13 0.06 0.00 0.09 -0.04 0.97 1.09 3h42B1 VAL 568 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 3h42B1 GLU 569 H 0.11 0.01 0.17 -0.55 8.60 8.35 3h42B1 GLU 569 HA 0.16 0.27 0.83 -0.75 4.29 4.80 3h42B1 GLU 569 HB2 0.10 -0.05 0.14 -0.04 2.09 2.24 3h42B1 GLU 569 HB3 0.10 0.00 0.03 -0.04 1.99 2.07 3h42B1 GLU 569 HG2 0.25 0.01 -0.02 -0.04 2.34 2.54 3h42B1 GLU 569 HG3 0.23 -0.02 0.02 -0.04 2.34 2.53 3h42B1 ASP 570 H 0.03 0.02 0.14 -0.55 8.40 8.04 3h42B1 ASP 570 HA -0.04 0.19 0.83 -0.75 4.63 4.86 3h42B1 ASP 570 HB2 -0.00 -0.01 0.11 -0.04 2.71 2.76 3h42B1 ASP 570 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 3h42B1 LEU 571 H -0.16 0.17 0.05 -0.55 8.37 7.89 3h42B1 LEU 571 HA -0.23 0.20 0.68 -0.75 4.35 4.25 3h42B1 LEU 571 HB2 -0.57 0.10 0.00 -0.04 1.64 1.13 3h42B1 LEU 571 HB3 -1.27 -0.07 0.03 -0.04 1.64 0.29 3h42B1 LEU 571 HG -0.68 -0.02 -0.24 -0.04 1.64 0.67 3h42B1 LEU 571 HD13 -0.44 -0.04 -0.70 -0.04 0.93 -0.28 3h42B1 LEU 571 HD23 -1.62 -0.01 -0.12 -0.04 0.89 -0.90 3h42B1 PRO 585 HA -0.02 -0.13 0.24 -0.51 4.44 4.02 3h42B1 PRO 585 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 3h42B1 PRO 585 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 3h42B1 PRO 585 HG2 -0.05 0.02 0.04 -0.04 2.03 2.00 3h42B1 PRO 585 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.97 3h42B1 PRO 585 HD2 -0.06 -0.01 0.01 -0.04 3.68 3.58 3h42B1 PRO 585 HD3 -0.04 -0.02 0.02 -0.04 3.65 3.57 3h42B1 ASN 586 H -0.00 0.10 0.10 -0.55 8.53 8.18 3h42B1 ASN 586 HA 0.02 -0.00 0.34 -0.75 4.76 4.37 3h42B1 ASN 586 HB2 -0.02 0.35 0.18 -0.04 2.88 3.34 3h42B1 ASN 586 HB3 0.02 -0.11 0.31 -0.04 2.79 2.97 3h42B1 ASN 586 HD21 0.01 0.01 -0.03 -0.04 7.03 6.99 3h42B1 ASN 586 HD22 -0.01 0.08 -0.30 -0.04 7.74 7.47 3h42B1 GLN 587 H 0.01 0.11 -0.05 -0.55 8.47 8.00 3h42B1 GLN 587 HA 0.07 0.23 1.00 -0.75 4.36 4.90 3h42B1 GLN 587 HB2 -0.01 0.07 -0.28 -0.04 2.15 1.89 3h42B1 GLN 587 HB3 0.00 -0.06 -0.11 -0.04 2.02 1.81 3h42B1 GLN 587 HG2 0.03 0.00 -0.46 -0.04 2.40 1.94 3h42B1 GLN 587 HG3 0.10 0.06 -0.16 -0.04 2.39 2.34 3h42B1 GLN 587 HE21 0.06 -0.04 -0.14 -0.04 6.97 6.81 3h42B1 GLN 587 HE22 0.24 -0.02 -0.23 -0.04 7.69 7.65 3h42B1 CYS 588 H 0.05 0.84 0.32 -0.55 8.50 9.16 3h42B1 CYS 588 HA 0.03 0.12 0.89 -0.75 4.58 4.87 3h42B1 CYS 588 HB2 0.04 -0.04 0.04 -0.04 2.97 2.96 3h42B1 CYS 588 HB3 0.05 0.02 -0.07 -0.04 2.97 2.93 3h42B1 VAL 589 H 0.02 0.20 0.14 -0.55 8.24 8.05 3h42B1 VAL 589 HA 0.01 0.35 0.86 -0.75 4.13 4.60 3h42B1 VAL 589 HB 0.00 -0.07 0.93 -0.04 2.12 2.94 3h42B1 VAL 589 HG13 -0.02 0.02 3.08 -0.04 0.97 4.02 3h42B1 VAL 589 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 3h42B1 GLY 590 H 0.00 0.81 0.19 -0.55 8.43 8.89 3h42B1 GLY 590 HA2 0.03 0.16 0.94 -0.51 4.01 4.64 3h42B1 GLY 590 HA3 0.04 0.05 0.29 -0.51 4.01 3.88 3h42B1 HIS 591 H 0.05 0.12 0.14 -0.55 8.41 8.18 3h42B1 HIS 591 HA -0.09 0.12 0.52 -0.75 4.63 4.42 3h42B1 HIS 591 HB2 -0.26 0.06 0.17 -0.04 3.26 3.19 3h42B1 HIS 591 HB3 -0.23 -0.02 0.05 -0.04 3.20 2.95 3h42B1 HIS 591 HD2 -0.20 -0.02 0.08 -0.04 6.97 6.79 3h42B1 HIS 591 HE1 -0.11 0.11 0.06 -0.04 7.75 7.77 3h42B1 ARG 592 H -0.61 0.20 0.24 -0.55 8.46 7.74 3h42B1 ARG 592 HA -0.05 0.11 0.46 -0.75 4.34 4.10 3h42B1 ARG 592 HB2 -0.06 -0.27 0.24 -0.04 1.90 1.77 3h42B1 ARG 592 HB3 -0.16 0.22 0.26 -0.04 1.80 2.07 3h42B1 ARG 592 HG2 -0.50 0.03 0.17 -0.04 1.67 1.33 3h42B1 ARG 592 HG3 0.01 0.00 0.03 -0.04 1.67 1.67 3h42B1 ARG 592 HD2 -0.03 0.06 0.01 -0.04 3.22 3.22 3h42B1 ARG 592 HD3 -0.04 -0.07 0.02 -0.04 3.22 3.09 3h42B1 GLU 593 H 0.73 0.04 -0.15 -0.55 8.60 8.67 3h42B1 GLU 593 HA 0.07 0.13 0.54 -0.75 4.29 4.27 3h42B1 GLU 593 HB2 -0.12 -0.01 -0.00 -0.04 2.09 1.92 3h42B1 GLU 593 HB3 0.00 -0.02 0.10 -0.04 1.99 2.04 3h42B1 GLU 593 HG2 0.06 0.04 -0.00 -0.04 2.34 2.40 3h42B1 GLU 593 HG3 0.24 -0.09 0.02 -0.04 2.34 2.47 3h42B1 ALA 594 H 0.10 0.18 -0.55 -0.55 8.40 7.59 3h42B1 ALA 594 HA 0.14 0.10 0.78 -0.75 4.34 4.61 3h42B1 ALA 594 HB3 0.16 0.01 -0.11 -0.04 1.41 1.42 3h42B1 SER 595 H -0.12 0.42 0.34 -0.55 8.46 8.55 3h42B1 SER 595 HA -0.11 0.23 0.79 -0.75 4.49 4.65 3h42B1 SER 595 HB2 -0.50 -0.01 0.14 -0.04 3.95 3.53 3h42B1 SER 595 HB3 -0.27 0.03 0.02 -0.04 3.93 3.67 3h42B1 ILE 596 H -0.20 0.59 0.29 -0.55 8.25 8.38 3h42B1 ILE 596 HA -0.06 0.24 1.06 -0.75 4.18 4.67 3h42B1 ILE 596 HB -0.02 0.01 -0.22 -0.04 1.89 1.61 3h42B1 ILE 596 HG12 0.01 -0.01 -0.32 -0.04 1.49 1.14 3h42B1 ILE 596 HG13 0.02 0.04 -0.17 -0.04 1.21 1.06 3h42B1 ILE 596 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.63 3h42B1 ILE 596 HD13 0.06 0.02 -0.15 -0.04 0.88 0.77 3h42B1 HIS 597 H 0.10 0.84 0.39 -0.55 8.41 9.20 3h42B1 HIS 597 HA 0.08 0.27 1.03 -0.75 4.63 5.26 3h42B1 HIS 597 HB2 0.09 -0.10 0.07 -0.04 3.26 3.27 3h42B1 HIS 597 HB3 0.08 0.01 -0.02 -0.04 3.20 3.22 3h42B1 HIS 597 HD2 0.17 0.04 -0.37 -0.04 6.97 6.77 3h42B1 HIS 597 HE1 0.24 -0.00 -0.14 -0.04 7.75 7.80 3h42B1 ALA 598 H 0.16 0.52 0.33 -0.55 8.40 8.86 3h42B1 ALA 598 HA 0.11 0.27 1.15 -0.75 4.34 5.12 3h42B1 ALA 598 HB3 0.11 -0.00 -0.09 -0.04 1.41 1.38 3h42B1 SER 599 H 0.10 0.76 0.35 -0.55 8.46 9.12 3h42B1 SER 599 HA 0.11 0.22 0.96 -0.75 4.49 5.03 3h42B1 SER 599 HB2 0.07 -0.06 -0.08 -0.04 3.95 3.84 3h42B1 SER 599 HB3 0.07 -0.04 0.23 -0.04 3.93 4.15 3h42B1 CYS 600 H 0.17 0.75 0.37 -0.55 8.50 9.24 3h42B1 CYS 600 HA 0.12 0.40 1.04 -0.75 4.58 5.38 3h42B1 CYS 600 HB2 0.33 -0.03 -0.01 -0.04 2.97 3.22 3h42B1 CYS 600 HB3 0.21 0.01 -0.19 -0.04 2.97 2.96 3h42B1 CYS 601 H 0.06 0.58 0.29 -0.55 8.50 8.87 3h42B1 CYS 601 HA -0.00 0.28 1.02 -0.75 4.58 5.13 3h42B1 CYS 601 HB2 0.02 -0.00 -0.06 -0.04 2.97 2.89 3h42B1 CYS 601 HB3 0.01 0.03 -0.23 -0.04 2.97 2.74 3h42B1 HIS 602 H -0.11 0.59 0.20 -0.55 8.41 8.55 3h42B1 HIS 602 HA -0.19 0.37 1.01 -0.75 4.63 5.07 3h42B1 HIS 602 HB2 -1.10 -0.03 -0.00 -0.04 3.26 2.09 3h42B1 HIS 602 HB3 -0.27 -0.05 0.24 -0.04 3.20 3.09 3h42B1 HIS 602 HD2 0.22 0.05 -0.08 -0.04 6.97 7.11 3h42B1 HIS 602 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 3h42B1 ALA 603 H -0.23 0.33 0.16 -0.55 8.40 8.11 3h42B1 ALA 603 HA 0.04 0.29 0.56 -0.75 4.34 4.48 3h42B1 ALA 603 HB3 -0.01 0.02 -0.19 -0.04 1.41 1.19 3h42B1 PRO 604 HA -0.09 -0.06 0.35 -0.51 4.44 4.13 3h42B1 PRO 604 HB2 -0.11 0.04 0.03 -0.04 2.28 2.20 3h42B1 PRO 604 HB3 -0.05 -0.02 0.10 -0.04 2.02 2.02 3h42B1 PRO 604 HG2 -0.15 0.07 0.09 -0.04 2.03 1.99 3h42B1 PRO 604 HG3 -0.07 0.02 0.07 -0.04 2.03 2.00 3h42B1 PRO 604 HD2 -0.04 0.24 0.10 -0.04 3.68 3.94 3h42B1 PRO 604 HD3 0.01 0.19 0.19 -0.04 3.65 4.00 3h42B1 GLY 605 H -0.10 0.10 0.25 -0.55 8.43 8.14 3h42B1 GLY 605 HA2 -0.07 -0.05 0.34 -0.51 4.01 3.71 3h42B1 GLY 605 HA3 -0.11 0.19 0.44 -0.51 4.01 4.02 3h42B1 LEU 606 H -0.09 0.46 -0.15 -0.55 8.37 8.04 3h42B1 LEU 606 HA -0.02 0.21 0.67 -0.75 4.35 4.45 3h42B1 LEU 606 HB2 -0.03 -0.00 -0.09 -0.04 1.64 1.47 3h42B1 LEU 606 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.69 3h42B1 LEU 606 HG 0.03 -0.06 -0.37 -0.04 1.64 1.19 3h42B1 LEU 606 HD13 0.05 0.05 -0.12 -0.04 0.93 0.86 3h42B1 LEU 606 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 3h42B1 GLU 607 H -0.01 0.60 0.40 -0.55 8.60 9.05 3h42B1 GLU 607 HA 0.07 0.12 0.73 -0.75 4.29 4.46 3h42B1 GLU 607 HB2 0.14 -0.01 0.05 -0.04 2.09 2.23 3h42B1 GLU 607 HB3 0.04 0.01 -0.06 -0.04 1.99 1.94 3h42B1 GLU 607 HG2 -0.07 0.05 0.01 -0.04 2.34 2.30 3h42B1 GLU 607 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3h42B1 CYS 608 H 0.13 0.21 0.19 -0.55 8.50 8.48 3h42B1 CYS 608 HA 0.37 0.34 1.18 -0.75 4.58 5.71 3h42B1 CYS 608 HB2 0.09 -0.07 -0.01 -0.04 2.97 2.94 3h42B1 CYS 608 HB3 0.11 0.05 -0.03 -0.04 2.97 3.06 3h42B1 LYS 609 H 0.02 0.69 0.41 -0.55 8.42 8.99 3h42B1 LYS 609 HA -0.03 0.10 0.73 -0.75 4.32 4.37 3h42B1 LYS 609 HB2 -0.17 -0.01 0.15 -0.04 1.87 1.80 3h42B1 LYS 609 HB3 -0.13 0.04 -0.06 -0.04 1.79 1.59 3h42B1 LYS 609 HG2 -0.90 0.05 -0.03 -0.04 1.46 0.55 3h42B1 LYS 609 HG3 -0.49 -0.01 -0.24 -0.04 1.46 0.68 3h42B1 LYS 609 HD2 -0.39 0.01 -0.04 -0.04 1.69 1.23 3h42B1 LYS 609 HD3 -0.70 0.00 -0.09 -0.04 1.68 0.85 3h42B1 LYS 609 HE2 -2.41 0.01 -0.10 -0.04 2.99 0.45 3h42B1 LYS 609 HE3 -0.77 -0.02 -0.09 -0.04 2.99 2.07 3h42B1 VAL 610 H -0.08 0.13 0.21 -0.55 8.24 7.95 3h42B1 VAL 610 HA -0.05 0.36 1.13 -0.75 4.13 4.81 3h42B1 VAL 610 HB -0.04 -0.06 0.11 -0.04 2.12 2.09 3h42B1 VAL 610 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.73 3h42B1 VAL 610 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 3h42B1 LYS 611 H -0.05 0.69 0.35 -0.55 8.42 8.85 3h42B1 LYS 611 HA -0.07 0.12 0.77 -0.75 4.32 4.39 3h42B1 LYS 611 HB2 -0.05 -0.04 -0.02 -0.04 1.87 1.71 3h42B1 LYS 611 HB3 -0.06 0.04 0.08 -0.04 1.79 1.81 3h42B1 LYS 611 HG2 -0.18 0.00 -0.63 -0.04 1.46 0.62 3h42B1 LYS 611 HG3 -0.15 -0.02 -0.17 -0.04 1.46 1.08 3h42B1 LYS 611 HD2 -0.15 0.02 0.02 -0.04 1.69 1.53 3h42B1 LYS 611 HD3 -0.29 -0.05 -0.05 -0.04 1.68 1.25 3h42B1 LYS 611 HE2 -0.11 -0.08 0.06 -0.04 2.99 2.81 3h42B1 LYS 611 HE3 -0.09 0.10 0.03 -0.04 2.99 2.99 3h42B1 GLU 612 H -0.02 0.19 0.18 -0.55 8.60 8.40 3h42B1 GLU 612 HA 0.01 0.40 1.11 -0.75 4.29 5.06 3h42B1 GLU 612 HB2 -0.02 -0.03 -0.00 -0.04 2.09 2.00 3h42B1 GLU 612 HB3 -0.00 -0.03 -0.03 -0.04 1.99 1.89 3h42B1 GLU 612 HG2 -0.00 0.06 -0.14 -0.04 2.34 2.22 3h42B1 GLU 612 HG3 -0.02 -0.06 -0.34 -0.04 2.34 1.88 3h42B1 HIS 613 H 0.07 0.45 0.21 -0.55 8.41 8.60 3h42B1 HIS 613 HA -0.02 0.04 0.42 -0.75 4.63 4.31 3h42B1 HIS 613 HB2 -0.02 0.08 0.06 -0.04 3.26 3.35 3h42B1 HIS 613 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.15 3h42B1 HIS 613 HD2 -0.01 -0.13 -0.40 -0.04 6.97 6.39 3h42B1 HIS 613 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.72 3h42B1 GLY 614 H -0.27 0.20 0.17 -0.55 8.43 7.99 3h42B1 GLY 614 HA2 0.05 0.35 1.19 -0.51 4.01 5.09 3h42B1 GLY 614 HA3 -0.03 -0.01 0.25 -0.51 4.01 3.70 3h42B1 ILE 615 H 0.05 0.58 0.28 -0.55 8.25 8.60 3h42B1 ILE 615 HA 0.01 0.20 0.79 -0.75 4.18 4.43 3h42B1 ILE 615 HB 0.06 -0.05 -0.01 -0.04 1.89 1.85 3h42B1 ILE 615 HG12 0.18 0.10 0.01 -0.04 1.49 1.74 3h42B1 ILE 615 HG13 0.25 -0.06 -0.43 -0.04 1.21 0.93 3h42B1 ILE 615 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.72 3h42B1 ILE 615 HD13 0.08 0.00 0.03 -0.04 0.88 0.96 3h42B1 PRO 616 HA 0.01 0.11 0.46 -0.51 4.44 4.50 3h42B1 PRO 616 HB2 0.01 -0.01 0.09 -0.04 2.28 2.33 3h42B1 PRO 616 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 3h42B1 PRO 616 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 3h42B1 PRO 616 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 3h42B1 PRO 616 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 3h42B1 PRO 616 HD3 -0.01 0.20 0.15 -0.04 3.65 3.95 3h42B1 ALA 617 H 0.01 0.10 -0.06 -0.55 8.40 7.90 3h42B1 ALA 617 HA 0.01 0.28 0.86 -0.75 4.34 4.74 3h42B1 ALA 617 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 3h42B1 PRO 618 HA 0.03 -0.02 0.38 -0.51 4.44 4.32 3h42B1 PRO 618 HB2 0.04 -0.04 -0.26 -0.04 2.28 1.98 3h42B1 PRO 618 HB3 0.04 0.01 -0.12 -0.04 2.02 1.91 3h42B1 PRO 618 HG2 0.01 -0.01 -0.53 -0.04 2.03 1.47 3h42B1 PRO 618 HG3 0.04 0.07 -0.32 -0.04 2.03 1.78 3h42B1 PRO 618 HD2 0.01 0.09 0.39 -0.04 3.68 4.14 3h42B1 PRO 618 HD3 0.03 0.38 -0.03 -0.04 3.65 3.98 3h42B1 GLN 619 H 0.02 0.18 0.24 -0.55 8.47 8.36 3h42B1 GLN 619 HA 0.01 0.10 0.33 -0.75 4.36 4.05 3h42B1 GLN 619 HB2 0.01 0.06 0.14 -0.04 2.15 2.32 3h42B1 GLN 619 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 3h42B1 GLN 619 HG2 0.01 0.01 0.02 -0.04 2.40 2.40 3h42B1 GLN 619 HG3 0.01 0.00 0.11 -0.04 2.39 2.47 3h42B1 GLN 619 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 3h42B1 GLN 619 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 3h42B1 GLY 620 H 0.03 -0.08 -0.37 -0.55 8.43 7.47 3h42B1 GLY 620 HA2 0.04 0.20 0.31 -0.51 4.01 4.06 3h42B1 GLY 620 HA3 0.03 0.10 0.51 -0.51 4.01 4.14 3h42B1 GLN 621 H 0.02 0.17 0.11 -0.55 8.47 8.22 3h42B1 GLN 621 HA 0.02 0.16 0.69 -0.75 4.36 4.48 3h42B1 GLN 621 HB2 -0.03 0.10 -0.01 -0.04 2.15 2.18 3h42B1 GLN 621 HB3 0.02 0.08 -0.15 -0.04 2.02 1.93 3h42B1 GLN 621 HG2 0.01 -0.07 -0.11 -0.04 2.40 2.19 3h42B1 GLN 621 HG3 -0.01 -0.03 -0.18 -0.04 2.39 2.14 3h42B1 GLN 621 HE21 0.01 0.02 -0.12 -0.04 6.97 6.84 3h42B1 GLN 621 HE22 -0.01 -0.03 -0.13 -0.04 7.69 7.48 3h42B1 VAL 622 H -0.00 0.45 0.25 -0.55 8.24 8.39 3h42B1 VAL 622 HA -0.01 0.15 0.94 -0.75 4.13 4.46 3h42B1 VAL 622 HB 0.02 -0.06 -0.00 -0.04 2.12 2.05 3h42B1 VAL 622 HG13 0.11 0.05 -0.08 -0.04 0.97 1.01 3h42B1 VAL 622 HG23 0.05 0.01 -0.11 -0.04 0.95 0.85 3h42B1 THR 623 H -0.13 0.21 0.16 -0.55 8.28 7.98 3h42B1 THR 623 HA -0.07 0.34 1.11 -0.75 4.39 5.01 3h42B1 THR 623 HB -0.07 0.07 0.00 -0.04 4.32 4.29 3h42B1 THR 623 HG23 -0.06 -0.02 -0.28 -0.04 1.22 0.82 3h42B1 VAL 624 H -0.05 0.53 0.28 -0.55 8.24 8.45 3h42B1 VAL 624 HA -0.09 0.09 0.45 -0.75 4.13 3.83 3h42B1 VAL 624 HB 0.03 0.05 -0.17 -0.04 2.12 1.99 3h42B1 VAL 624 HG13 -0.00 0.00 -0.24 -0.04 0.97 0.69 3h42B1 VAL 624 HG23 0.00 0.02 -0.19 -0.04 0.95 0.74 3h42B1 ALA 625 H -0.03 0.19 0.13 -0.55 8.40 8.15 3h42B1 ALA 625 HA -0.00 0.23 1.16 -0.75 4.34 4.97 3h42B1 ALA 625 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 3h42B1 CYS 626 H 0.03 0.52 0.25 -0.55 8.50 8.75 3h42B1 CYS 626 HA -0.04 0.01 0.62 -0.75 4.58 4.42 3h42B1 CYS 626 HB2 0.10 0.08 0.00 -0.04 2.97 3.12 3h42B1 CYS 626 HB3 0.14 0.01 -0.13 -0.04 2.97 2.95 3h42B1 GLU 627 H -0.08 0.06 0.10 -0.55 8.60 8.13 3h42B1 GLU 627 HA 0.05 0.03 0.40 -0.75 4.29 4.02 3h42B1 GLU 627 HB2 0.13 0.03 -0.02 -0.04 2.09 2.19 3h42B1 GLU 627 HB3 0.10 0.01 0.10 -0.04 1.99 2.15 3h42B1 GLU 627 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.31 3h42B1 GLU 627 HG3 -0.08 -0.01 0.08 -0.04 2.34 2.29 3h42B1 GLU 628 H 0.10 0.05 0.16 -0.55 8.60 8.36 3h42B1 GLU 628 HA 0.10 0.08 0.51 -0.75 4.29 4.22 3h42B1 GLU 628 HB2 0.06 -0.00 0.17 -0.04 2.09 2.28 3h42B1 GLU 628 HB3 0.08 -0.04 0.13 -0.04 1.99 2.13 3h42B1 GLU 628 HG2 0.05 -0.02 0.00 -0.04 2.34 2.33 3h42B1 GLU 628 HG3 0.05 0.05 -0.17 -0.04 2.34 2.23 3h42B1 GLY 629 H 0.07 0.18 0.19 -0.55 8.43 8.33 3h42B1 GLY 629 HA2 -0.05 0.02 0.36 -0.51 4.01 3.83 3h42B1 GLY 629 HA3 -0.03 0.12 0.71 -0.51 4.01 4.30 3h42B1 TRP 630 H 0.33 0.51 -0.21 -0.55 7.97 8.05 3h42B1 TRP 630 HA -0.00 0.25 0.90 -0.75 4.62 5.02 3h42B1 TRP 630 HB2 0.01 0.03 -0.07 -0.04 3.23 3.15 3h42B1 TRP 630 HB3 0.01 -0.08 -0.09 -0.04 3.23 3.03 3h42B1 TRP 630 HD1 0.01 0.13 -0.35 -0.04 7.22 6.96 3h42B1 TRP 630 HE1 0.01 -0.02 -0.12 -0.04 10.20 10.02 3h42B1 TRP 630 HE3 0.01 -0.03 -0.59 -0.04 7.59 6.94 3h42B1 TRP 630 HZ2 0.01 -0.04 -0.11 -0.04 7.44 7.26 3h42B1 TRP 630 HZ3 0.01 0.09 -0.18 -0.04 7.13 7.01 3h42B1 TRP 630 HH2 0.00 -0.04 -0.19 -0.04 7.19 6.93 3h42B1 THR 631 H 0.21 0.81 0.37 -0.55 8.28 9.12 3h42B1 THR 631 HA 0.10 0.15 1.01 -0.75 4.39 4.90 3h42B1 THR 631 HB 0.05 -0.07 0.05 -0.04 4.32 4.31 3h42B1 THR 631 HG23 0.05 0.02 -0.22 -0.04 1.22 1.04 3h42B1 LEU 632 H 0.09 0.16 0.14 -0.55 8.37 8.21 3h42B1 LEU 632 HA 0.07 0.08 0.61 -0.75 4.35 4.36 3h42B1 LEU 632 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 3h42B1 LEU 632 HB3 0.06 0.13 0.11 -0.04 1.64 1.91 3h42B1 LEU 632 HG 0.04 -0.03 -0.45 -0.04 1.64 1.17 3h42B1 LEU 632 HD13 0.03 0.06 -0.02 -0.04 0.93 0.95 3h42B1 LEU 632 HD23 0.03 -0.01 -0.54 -0.04 0.89 0.34 3h42B1 THR 633 H 0.07 0.61 0.46 -0.55 8.28 8.87 3h42B1 THR 633 HA 0.05 0.16 0.85 -0.75 4.39 4.69 3h42B1 THR 633 HB 0.06 -0.08 -0.04 -0.04 4.32 4.22 3h42B1 THR 633 HG23 0.08 0.02 -0.20 -0.04 1.22 1.09 3h42B1 GLY 634 H 0.04 0.28 0.34 -0.55 8.43 8.54 3h42B1 GLY 634 HA2 0.03 0.12 0.94 -0.51 4.01 4.58 3h42B1 GLY 634 HA3 0.03 0.05 0.36 -0.51 4.01 3.95 3h42B1 CYS 635 H 0.02 0.25 0.12 -0.55 8.50 8.34 3h42B1 CYS 635 HA 0.00 0.32 0.91 -0.75 4.58 5.06 3h42B1 CYS 635 HB2 0.00 0.06 -0.31 -0.04 2.97 2.67 3h42B1 CYS 635 HB3 -0.01 -0.05 -0.19 -0.04 2.97 2.68 3h42B1 SER 636 H 0.00 0.35 0.23 -0.55 8.46 8.49 3h42B1 SER 636 HA 0.03 0.09 0.82 -0.75 4.49 4.68 3h42B1 SER 636 HB2 0.04 -0.02 -0.45 -0.04 3.95 3.47 3h42B1 SER 636 HB3 0.03 -0.00 -0.13 -0.04 3.93 3.79 3h42B1 ALA 637 H 0.05 0.18 0.18 -0.55 8.40 8.27 3h42B1 ALA 637 HA 0.03 0.32 1.08 -0.75 4.34 5.01 3h42B1 ALA 637 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 3h42B1 LEU 638 H 0.02 0.41 0.23 -0.55 8.37 8.49 3h42B1 LEU 638 HA 0.02 0.11 0.55 -0.75 4.35 4.28 3h42B1 LEU 638 HB2 0.01 -0.11 0.16 -0.04 1.64 1.66 3h42B1 LEU 638 HB3 0.00 0.11 -0.01 -0.04 1.64 1.70 3h42B1 LEU 638 HG 0.01 -0.02 -0.09 -0.04 1.64 1.51 3h42B1 LEU 638 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 3h42B1 LEU 638 HD23 0.00 0.01 -0.07 -0.04 0.89 0.80 3h42B1 PRO 639 HA -0.01 0.04 0.42 -0.51 4.44 4.38 3h42B1 PRO 639 HB2 -0.01 -0.07 0.00 -0.04 2.28 2.17 3h42B1 PRO 639 HB3 0.00 -0.03 0.15 -0.04 2.02 2.10 3h42B1 PRO 639 HG2 -0.02 0.03 -0.10 -0.04 2.03 1.89 3h42B1 PRO 639 HG3 0.00 0.15 -0.06 -0.04 2.03 2.08 3h42B1 PRO 639 HD2 0.00 0.05 0.18 -0.04 3.68 3.88 3h42B1 PRO 639 HD3 0.02 0.26 0.29 -0.04 3.65 4.18 3h42B1 GLY 640 H -0.01 0.09 0.17 -0.55 8.43 8.14 3h42B1 GLY 640 HA2 0.02 -0.06 0.33 -0.51 4.01 3.79 3h42B1 GLY 640 HA3 -0.02 0.20 0.58 -0.51 4.01 4.26 3h42B1 THR 641 H -0.02 0.10 -0.13 -0.55 8.28 7.68 3h42B1 THR 641 HA -0.01 0.22 0.85 -0.75 4.39 4.70 3h42B1 THR 641 HB 0.02 -0.01 -0.03 -0.04 4.32 4.25 3h42B1 THR 641 HG23 0.06 -0.09 -0.07 -0.04 1.22 1.07 3h42B1 SER 642 H -0.06 0.18 0.19 -0.55 8.46 8.23 3h42B1 SER 642 HA -0.13 0.17 0.81 -0.75 4.49 4.59 3h42B1 SER 642 HB2 -0.32 0.01 0.10 -0.04 3.95 3.70 3h42B1 SER 642 HB3 -0.15 0.00 0.07 -0.04 3.93 3.80 3h42B1 HIS 643 H 0.02 0.07 -0.01 -0.55 8.41 7.94 3h42B1 HIS 643 HA 0.05 0.29 0.82 -0.75 4.63 5.03 3h42B1 HIS 643 HB2 0.03 0.07 0.24 -0.04 3.26 3.56 3h42B1 HIS 643 HB3 0.04 -0.18 0.26 -0.04 3.20 3.27 3h42B1 HIS 643 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 3h42B1 HIS 643 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 3h42B1 VAL 644 H 0.07 0.32 -0.34 -0.55 8.24 7.74 3h42B1 VAL 644 HA 0.12 0.23 1.02 -0.75 4.13 4.75 3h42B1 VAL 644 HB 0.09 0.03 0.03 -0.04 2.12 2.23 3h42B1 VAL 644 HG13 0.12 0.00 -0.13 -0.04 0.97 0.93 3h42B1 VAL 644 HG23 0.07 -0.02 -0.18 -0.04 0.95 0.78 3h42B1 LEU 645 H 0.18 1.04 0.39 -0.55 8.37 9.43 3h42B1 LEU 645 HA 0.12 0.06 0.69 -0.75 4.35 4.46 3h42B1 LEU 645 HB2 0.44 -0.01 -0.01 -0.04 1.64 2.01 3h42B1 LEU 645 HB3 0.17 0.12 0.05 -0.04 1.64 1.94 3h42B1 LEU 645 HG 0.18 -0.07 -0.39 -0.04 1.64 1.32 3h42B1 LEU 645 HD13 0.22 0.00 -0.19 -0.04 0.93 0.93 3h42B1 LEU 645 HD23 0.10 -0.01 -0.28 -0.04 0.89 0.66 3h42B1 GLY 646 H 0.23 0.26 0.23 -0.55 8.43 8.60 3h42B1 GLY 646 HA2 0.21 0.03 0.33 -0.51 4.01 4.07 3h42B1 GLY 646 HA3 0.43 0.17 0.87 -0.51 4.01 4.97 3h42B1 ALA 647 H 0.14 0.46 0.31 -0.55 8.40 8.77 3h42B1 ALA 647 HA -0.20 0.32 0.96 -0.75 4.34 4.66 3h42B1 ALA 647 HB3 -0.01 -0.02 -0.15 -0.04 1.41 1.19 3h42B1 TYR 648 H -0.48 0.63 0.26 -0.55 8.29 8.16 3h42B1 TYR 648 HA -0.13 0.06 0.41 -0.75 4.56 4.15 3h42B1 TYR 648 HB2 -0.16 0.12 -0.10 -0.04 3.06 2.88 3h42B1 TYR 648 HB3 -0.39 0.05 -0.14 -0.04 2.98 2.46 3h42B1 TYR 648 HD2 -0.02 0.04 -0.50 -0.04 7.15 6.63 3h42B1 TYR 648 HE2 -0.37 -0.02 -0.22 -0.04 6.85 6.20 3h42B1 ALA 649 H 0.05 0.14 0.00 -0.55 8.40 8.05 3h42B1 ALA 649 HA 0.05 0.20 0.72 -0.75 4.34 4.56 3h42B1 ALA 649 HB3 0.05 0.03 -0.14 -0.04 1.41 1.30 3h42B1 VAL 650 H 0.09 0.72 0.16 -0.55 8.24 8.66 3h42B1 VAL 650 HA 0.15 0.16 0.74 -0.75 4.13 4.42 3h42B1 VAL 650 HB 0.10 -0.05 0.12 -0.04 2.12 2.25 3h42B1 VAL 650 HG13 0.09 0.00 -0.08 -0.04 0.97 0.94 3h42B1 VAL 650 HG23 0.28 0.02 -0.20 -0.04 0.95 1.01 3h42B1 ASP 651 H 0.09 0.18 -0.02 -0.55 8.40 8.10 3h42B1 ASP 651 HA 0.06 0.13 0.33 -0.75 4.63 4.39 3h42B1 ASP 651 HB2 0.04 0.01 -0.03 -0.04 2.71 2.70 3h42B1 ASP 651 HB3 0.04 0.05 0.40 -0.04 2.70 3.15 3h42B1 ASN 652 H 0.05 0.16 0.22 -0.55 8.53 8.41 3h42B1 ASN 652 HA 0.06 0.17 0.89 -0.75 4.76 5.13 3h42B1 ASN 652 HB2 0.05 0.04 0.16 -0.04 2.88 3.09 3h42B1 ASN 652 HB3 0.06 -0.07 0.26 -0.04 2.79 3.00 3h42B1 ASN 652 HD21 0.09 0.07 0.10 -0.04 7.03 7.25 3h42B1 ASN 652 HD22 0.07 -0.03 0.08 -0.04 7.74 7.82 3h42B1 THR 653 H 0.04 0.59 -0.19 -0.55 8.28 8.17 3h42B1 THR 653 HA 0.01 0.15 1.08 -0.75 4.39 4.88 3h42B1 THR 653 HB 0.03 0.07 0.07 -0.04 4.32 4.45 3h42B1 THR 653 HG23 -0.02 -0.01 -0.29 -0.04 1.22 0.85 3h42B1 CYS 654 H -0.01 0.82 0.32 -0.55 8.50 9.08 3h42B1 CYS 654 HA -0.02 0.10 0.69 -0.75 4.58 4.60 3h42B1 CYS 654 HB2 -0.01 0.04 -0.01 -0.04 2.97 2.95 3h42B1 CYS 654 HB3 -0.02 0.04 0.12 -0.04 2.97 3.06 3h42B1 VAL 655 H -0.15 0.53 0.19 -0.55 8.24 8.26 3h42B1 VAL 655 HA -0.13 0.20 0.99 -0.75 4.13 4.44 3h42B1 VAL 655 HB -0.56 0.10 0.09 -0.04 2.12 1.70 3h42B1 VAL 655 HG13 -0.25 -0.02 -0.28 -0.04 0.97 0.38 3h42B1 VAL 655 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.62 3h42B1 VAL 656 H -0.10 0.82 0.33 -0.55 8.24 8.75 3h42B1 VAL 656 HA -0.11 0.22 1.11 -0.75 4.13 4.60 3h42B1 VAL 656 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 3h42B1 VAL 656 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.79 3h42B1 VAL 656 HG23 -0.02 -0.00 -0.18 -0.04 0.95 0.70 3h42B1 ARG 657 H 0.02 0.72 0.33 -0.55 8.46 8.98 3h42B1 ARG 657 HA 0.05 0.24 1.00 -0.75 4.34 4.88 3h42B1 ARG 657 HB2 0.29 -0.10 0.09 -0.04 1.90 2.13 3h42B1 ARG 657 HB3 0.26 0.08 -0.04 -0.04 1.80 2.06 3h42B1 ARG 657 HG2 -0.20 -0.03 -0.34 -0.04 1.67 1.06 3h42B1 ARG 657 HG3 -0.02 -0.04 -0.19 -0.04 1.67 1.38 3h42B1 ARG 657 HD2 0.03 0.09 -0.08 -0.04 3.22 3.22 3h42B1 ARG 657 HD3 0.07 -0.03 -0.17 -0.04 3.22 3.05 3h42B1 SER 658 H 0.08 0.46 0.14 -0.55 8.46 8.60 3h42B1 SER 658 HA 0.12 0.19 1.00 -0.75 4.49 5.05 3h42B1 SER 658 HB2 0.08 0.04 0.06 -0.04 3.95 4.09 3h42B1 SER 658 HB3 0.07 -0.07 -0.08 -0.04 3.93 3.81 3h42B1 ARG 659 H 0.14 0.20 0.02 -0.55 8.46 8.27 3h42B1 ARG 659 HA 0.08 0.20 0.47 -0.75 4.34 4.33 3h42B1 ARG 659 HB2 0.14 0.02 -0.04 -0.04 1.90 1.98 3h42B1 ARG 659 HB3 0.14 -0.02 0.08 -0.04 1.80 1.96 3h42B1 ARG 659 HG2 0.04 -0.02 0.05 -0.04 1.67 1.70 3h42B1 ARG 659 HG3 0.08 0.05 0.01 -0.04 1.67 1.77 3h42B1 ARG 659 HD2 0.07 -0.03 0.03 -0.04 3.22 3.25 3h42B1 ARG 659 HD3 0.11 0.09 0.01 -0.04 3.22 3.39 3h42B1 ALA 671 HA 0.02 0.21 0.45 -0.75 4.34 4.26 3h42B1 ALA 671 HB3 0.01 -0.07 -0.01 -0.04 1.41 1.31 3h42B1 VAL 672 H 0.03 0.42 0.23 -0.55 8.24 8.38 3h42B1 VAL 672 HA 0.03 0.22 0.97 -0.75 4.13 4.60 3h42B1 VAL 672 HB 0.04 -0.07 -0.01 -0.04 2.12 2.04 3h42B1 VAL 672 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 3h42B1 VAL 672 HG23 0.06 0.03 -0.22 -0.04 0.95 0.78 3h42B1 THR 673 H 0.03 0.22 0.18 -0.55 8.28 8.16 3h42B1 THR 673 HA 0.04 0.33 1.25 -0.75 4.39 5.26 3h42B1 THR 673 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 3h42B1 THR 673 HG23 0.01 -0.00 -0.35 -0.04 1.22 0.83 3h42B1 ALA 674 H 0.06 0.72 0.31 -0.55 8.40 8.94 3h42B1 ALA 674 HA 0.01 0.20 0.91 -0.75 4.34 4.70 3h42B1 ALA 674 HB3 0.01 0.01 -0.15 -0.04 1.41 1.23 3h42B1 VAL 675 H 0.01 0.88 0.32 -0.55 8.24 8.90 3h42B1 VAL 675 HA 0.01 0.24 1.01 -0.75 4.13 4.63 3h42B1 VAL 675 HB 0.02 -0.06 -0.05 -0.04 2.12 1.98 3h42B1 VAL 675 HG13 0.00 0.00 -0.23 -0.04 0.97 0.71 3h42B1 VAL 675 HG23 0.01 0.00 -0.29 -0.04 0.95 0.64 3h42B1 ALA 676 H -0.01 0.73 0.32 -0.55 8.40 8.89 3h42B1 ALA 676 HA 0.00 0.32 1.04 -0.75 4.34 4.95 3h42B1 ALA 676 HB3 -0.01 -0.01 -0.05 -0.04 1.41 1.29 3h42B1 ILE 677 H 0.02 0.57 0.29 -0.55 8.25 8.58 3h42B1 ILE 677 HA -0.00 0.26 0.97 -0.75 4.18 4.65 3h42B1 ILE 677 HB 0.04 -0.02 0.13 -0.04 1.89 2.00 3h42B1 ILE 677 HG12 0.02 0.02 -0.16 -0.04 1.49 1.32 3h42B1 ILE 677 HG13 0.02 -0.06 -0.32 -0.04 1.21 0.81 3h42B1 ILE 677 HG23 0.05 0.00 -0.17 -0.04 0.93 0.77 3h42B1 ILE 677 HD13 0.04 0.01 -0.42 -0.04 0.88 0.47 3h42B1 CYS 678 H -0.01 0.74 0.31 -0.55 8.50 8.99 3h42B1 CYS 678 HA 0.13 0.24 0.91 -0.75 4.58 5.11 3h42B1 CYS 678 HB2 -0.21 -0.04 0.03 -0.04 2.97 2.71 3h42B1 CYS 678 HB3 0.19 0.02 -0.11 -0.04 2.97 3.03 3h42B1 CYS 679 H 0.25 0.72 0.37 -0.55 8.50 9.29 3h42B1 CYS 679 HA 0.48 0.28 1.24 -0.75 4.58 5.82 3h42B1 CYS 679 HB2 0.12 -0.00 -0.06 -0.04 2.97 2.98 3h42B1 CYS 679 HB3 0.12 0.05 0.05 -0.04 2.97 3.15 3h42B1 ARG 680 H -0.01 0.63 0.43 -0.55 8.46 8.96 3h42B1 ARG 680 HA -0.09 0.05 0.43 -0.75 4.34 3.98 3h42B1 ARG 680 HB2 -0.37 0.03 0.13 -0.04 1.90 1.65 3h42B1 ARG 680 HB3 -0.57 0.19 0.24 -0.04 1.80 1.62 3h42B1 ARG 680 HG2 -2.21 -0.06 -0.22 -0.04 1.67 -0.85 3h42B1 ARG 680 HG3 -0.60 -0.03 -0.05 -0.04 1.67 0.95 3h42B1 ARG 680 HD2 -0.48 -0.02 -0.18 -0.04 3.22 2.49 3h42B1 ARG 680 HD3 -0.90 0.12 -0.09 -0.04 3.22 2.31 3h42B1 SER 681 H 0.03 0.21 0.12 -0.55 8.46 8.27 3h42B1 SER 681 HA -0.05 0.30 0.91 -0.75 4.49 4.89 3h42B1 SER 681 HB2 0.31 -0.05 0.06 -0.04 3.95 4.24 3h42B1 SER 681 HB3 -0.21 0.16 -0.07 -0.04 3.93 3.78 3h42B1 ARG 682 H -0.10 0.42 0.10 -0.55 8.46 8.33 3h42B1 ARG 682 HA -0.09 0.17 0.44 -0.75 4.34 4.11 3h42B1 ARG 682 HB2 -0.08 0.03 0.12 -0.04 1.90 1.94 3h42B1 ARG 682 HB3 -0.07 -0.03 0.07 -0.04 1.80 1.74 3h42B1 ARG 682 HG2 -0.13 0.04 -0.04 -0.04 1.67 1.50 3h42B1 ARG 682 HG3 -0.13 0.02 -0.05 -0.04 1.67 1.47 3h42B1 ARG 682 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3h42B1 ARG 682 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11