============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 1 0.840 2.952 -19.707 -27.764 -99.200 -91.000 PHE 15 1.000 5.871 -17.593 -36.978 -99.200 -91.000 TRP 22 1.040 7.775 -15.517 -28.096 -99.200 -91.000 TRP6 22 1.020 6.006 -14.500 -26.885 -99.200 -91.000 TYR 23 0.840 12.942 -17.203 -31.365 -99.200 -91.000 HIS 30 0.900 3.090 -24.804 -27.880 -99.200 -91.000 TYR 35 0.840 6.369 -31.997 -35.635 -99.200 -91.000 HIS 69 0.900 29.877 -21.060 -35.077 -99.200 -91.000 PHE 72 1.000 17.282 -13.586 -32.428 -99.200 -91.000 TYR 73 0.840 19.604 -10.864 -28.280 -99.200 -91.000 PHE 79 1.000 17.910 -11.125 -40.917 -99.200 -91.000 TYR 91 0.840 19.931 -11.069 -45.808 -99.200 -91.000 PHE 93 1.000 22.048 -15.373 -42.862 -99.200 -91.000 PHE 97 1.000 23.031 -22.097 -41.110 -99.200 -91.000 PHE 103 1.000 21.550 -15.276 -26.618 -99.200 -91.000 PHE 112 1.000 16.182 -24.855 -40.176 -99.200 -91.000 PHE 114 1.000 13.167 -13.545 -42.056 -99.200 -91.000 TYR 118 0.840 10.582 -13.255 -47.904 -99.200 -91.000 HIS 121 0.900 13.601 -14.440 -54.576 -99.200 -91.000 PHE 122 1.000 17.009 -16.377 -45.177 -99.200 -91.000 HIS 123 0.900 19.085 -18.759 -52.175 -99.200 -91.000 HIS 129 0.900 30.574 -26.034 -34.890 -99.200 -91.000 TYR 138 0.840 32.906 -27.951 -30.398 -99.200 -91.000 PHE 140 1.000 20.784 -26.664 -32.502 -99.200 -91.000 TYR 148 0.840 11.695 -25.792 -28.523 -99.200 -91.000 TYR 153 0.840 20.546 -32.891 -31.464 -99.200 -91.000 PHE 156 1.000 16.072 -27.411 -34.227 -99.200 -91.000 PHE 160 1.000 20.990 -28.437 -37.895 -99.200 -91.000 TRP 162 1.040 16.688 -34.299 -46.177 -99.200 -91.000 TRP6 162 1.020 17.157 -35.332 -48.258 -99.200 -91.000 HIS 177 0.900 31.268 -23.333 -42.581 -99.200 -91.000 PHE 181 1.000 35.667 -30.363 -53.591 -99.200 -91.000 TRP 211 1.040 34.678 -30.851 -41.135 -99.200 -91.000 TRP6 211 1.020 35.384 -30.098 -38.996 -99.200 -91.000 PHE 231 1.000 41.288 -24.463 -50.329 -99.200 -91.000 PHE 239 1.000 36.390 -26.319 -57.671 -99.200 -91.000 TYR 247 0.840 34.393 -14.023 -56.282 -99.200 -91.000 HIS 252 0.900 35.634 -24.655 -41.500 -99.200 -91.000 TYR 259 0.840 37.340 -7.555 -45.847 -99.200 -91.000 HIS 263 0.900 44.210 -19.792 -52.090 -99.200 -91.000 PHE 271 1.000 33.651 -15.874 -37.966 -99.200 -91.000 TYR 276 0.840 33.719 -17.805 -32.327 -99.200 -91.000 TYR 286 0.840 26.116 -6.846 -44.408 -99.200 -91.000 HIS 288 0.900 25.097 -5.446 -50.036 -99.200 -91.000 PHE 298 1.000 35.097 -8.504 -49.116 -99.200 -91.000 HIS 299 0.900 28.266 -3.423 -47.957 -99.200 -91.000 PHE 301 1.000 27.922 -7.747 -39.006 -99.200 -91.000 HIS 306 0.900 25.557 -11.388 -25.624 -99.200 -91.000 TYR 314 0.840 21.577 -23.126 -23.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h68A1 TYR 176 HA 0.16 -0.10 0.26 -0.75 4.56 4.12 3h68A1 TYR 176 HB2 0.21 -0.00 0.08 -0.04 3.06 3.31 3h68A1 TYR 176 HB3 0.06 0.01 0.09 -0.04 2.98 3.11 3h68A1 TYR 176 HD2 0.11 0.07 -0.03 -0.04 7.15 7.25 3h68A1 TYR 176 HE2 0.10 0.25 -0.08 -0.04 6.85 7.08 3h68A1 SER 177 H -0.15 0.08 0.10 -0.55 8.46 7.94 3h68A1 SER 177 HA -0.21 0.25 0.88 -0.75 4.49 4.66 3h68A1 SER 177 HB2 -0.03 -0.00 0.15 -0.04 3.95 4.03 3h68A1 SER 177 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.89 3h68A1 GLY 178 H -1.90 -0.02 -0.13 -0.55 8.43 5.83 3h68A1 GLY 178 HA2 -2.25 0.13 0.41 -0.51 4.01 1.79 3h68A1 GLY 178 HA3 -2.14 0.00 0.30 -0.51 4.01 1.67 3h68A1 PRO 179 HA -0.32 0.05 0.34 -0.51 4.44 4.00 3h68A1 PRO 179 HB2 -0.45 -0.05 -0.08 -0.04 2.28 1.67 3h68A1 PRO 179 HB3 -0.82 0.06 -0.02 -0.04 2.02 1.21 3h68A1 PRO 179 HG2 -0.67 0.01 -0.04 -0.04 2.03 1.28 3h68A1 PRO 179 HG3 -0.62 0.12 -0.23 -0.04 2.03 1.26 3h68A1 PRO 179 HD2 -1.24 0.03 0.10 -0.04 3.68 2.54 3h68A1 PRO 179 HD3 -2.63 0.16 0.14 -0.04 3.65 1.28 3h68A1 LYS 180 H 0.06 0.21 0.17 -0.55 8.42 8.31 3h68A1 LYS 180 HA 0.15 0.06 0.76 -0.75 4.32 4.53 3h68A1 LYS 180 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 3h68A1 LYS 180 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 3h68A1 LYS 180 HG2 0.14 0.16 -0.55 -0.04 1.46 1.16 3h68A1 LYS 180 HG3 0.05 0.04 -0.09 -0.04 1.46 1.41 3h68A1 LYS 180 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3h68A1 LYS 180 HD3 0.04 -0.09 0.08 -0.04 1.68 1.66 3h68A1 LYS 180 HE2 0.31 -0.01 -0.05 -0.04 2.99 3.20 3h68A1 LYS 180 HE3 0.54 0.11 -0.11 -0.04 2.99 3.48 3h68A1 LEU 181 H -0.10 0.08 0.05 -0.55 8.37 7.85 3h68A1 LEU 181 HA -0.46 0.08 0.45 -0.75 4.35 3.67 3h68A1 LEU 181 HB2 -0.19 -0.07 -0.10 -0.04 1.64 1.23 3h68A1 LEU 181 HB3 -0.30 0.10 -0.36 -0.04 1.64 1.04 3h68A1 LEU 181 HG -0.37 -0.09 -0.08 -0.04 1.64 1.06 3h68A1 LEU 181 HD13 -0.21 0.06 -0.19 -0.04 0.93 0.55 3h68A1 LEU 181 HD23 -1.08 -0.00 -0.32 -0.04 0.89 -0.55 3h68A1 GLU 182 H -0.17 0.49 0.19 -0.55 8.60 8.57 3h68A1 GLU 182 HA -0.06 0.13 0.87 -0.75 4.29 4.47 3h68A1 GLU 182 HB2 -0.08 0.05 0.14 -0.04 2.09 2.16 3h68A1 GLU 182 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 3h68A1 GLU 182 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.28 3h68A1 GLU 182 HG3 -0.04 -0.01 -0.01 -0.04 2.34 2.23 3h68A1 ASP 183 H -0.06 0.20 0.11 -0.55 8.40 8.10 3h68A1 ASP 183 HA -0.06 0.04 0.30 -0.75 4.63 4.16 3h68A1 ASP 183 HB2 -0.06 0.18 0.08 -0.04 2.71 2.87 3h68A1 ASP 183 HB3 -0.05 0.03 0.19 -0.04 2.70 2.82 3h68A1 GLY 184 H -0.09 0.08 -0.48 -0.55 8.43 7.38 3h68A1 GLY 184 HA2 -0.11 -0.05 0.13 -0.51 4.01 3.47 3h68A1 GLY 184 HA3 -0.09 0.09 0.18 -0.51 4.01 3.69 3h68A1 LYS 185 H -0.15 0.36 -0.61 -0.55 8.42 7.47 3h68A1 LYS 185 HA -0.19 0.17 0.90 -0.75 4.32 4.45 3h68A1 LYS 185 HB2 -0.12 0.03 0.04 -0.04 1.87 1.77 3h68A1 LYS 185 HB3 -0.11 0.11 -0.09 -0.04 1.79 1.65 3h68A1 LYS 185 HG2 -0.16 0.17 -0.56 -0.04 1.46 0.88 3h68A1 LYS 185 HG3 -0.11 0.01 -0.01 -0.04 1.46 1.30 3h68A1 LYS 185 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 3h68A1 LYS 185 HD3 -0.10 0.11 -0.05 -0.04 1.68 1.59 3h68A1 LYS 185 HE2 -0.07 -0.11 -0.04 -0.04 2.99 2.73 3h68A1 LYS 185 HE3 -0.10 -0.09 -0.24 -0.04 2.99 2.53 3h68A1 VAL 186 H -0.23 0.20 0.09 -0.55 8.24 7.75 3h68A1 VAL 186 HA -0.48 -0.05 0.54 -0.75 4.13 3.39 3h68A1 VAL 186 HB -0.20 0.09 0.02 -0.04 2.12 1.98 3h68A1 VAL 186 HG13 -0.14 0.02 -0.13 -0.04 0.97 0.68 3h68A1 VAL 186 HG23 -0.33 -0.00 -0.00 -0.04 0.95 0.58 3h68A1 THR 187 H -0.08 0.10 0.24 -0.55 8.28 8.00 3h68A1 THR 187 HA -0.11 0.33 0.79 -0.75 4.39 4.65 3h68A1 THR 187 HB -0.03 -0.07 0.16 -0.04 4.32 4.34 3h68A1 THR 187 HG23 -0.08 0.07 -0.12 -0.04 1.22 1.06 3h68A1 ILE 188 H -0.04 0.25 0.16 -0.55 8.25 8.07 3h68A1 ILE 188 HA -0.01 0.14 0.45 -0.75 4.18 4.01 3h68A1 ILE 188 HB 0.07 0.10 0.11 -0.04 1.89 2.13 3h68A1 ILE 188 HG12 0.13 0.01 0.08 -0.04 1.49 1.68 3h68A1 ILE 188 HG13 0.13 0.09 0.02 -0.04 1.21 1.40 3h68A1 ILE 188 HG23 0.02 0.01 0.08 -0.04 0.93 1.00 3h68A1 ILE 188 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.64 3h68A1 SER 189 H 0.00 0.10 -0.09 -0.55 8.46 7.92 3h68A1 SER 189 HA -0.01 0.12 0.39 -0.75 4.49 4.24 3h68A1 SER 189 HB2 -0.01 0.07 0.04 -0.04 3.95 4.00 3h68A1 SER 189 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 3h68A1 PHE 190 H 0.09 0.04 -0.25 -0.55 8.34 7.67 3h68A1 PHE 190 HA -0.12 0.07 0.44 -0.75 4.62 4.25 3h68A1 PHE 190 HB2 -0.12 0.08 0.10 -0.04 3.15 3.18 3h68A1 PHE 190 HB3 -0.14 -0.05 0.17 -0.04 3.06 3.00 3h68A1 PHE 190 HD2 -0.17 0.15 -0.30 -0.04 7.28 6.92 3h68A1 PHE 190 HE2 -0.12 0.04 -0.36 -0.04 7.38 6.89 3h68A1 PHE 190 HZ -0.09 -0.00 -0.20 -0.04 7.32 6.99 3h68A1 MET 191 H -0.00 0.47 -0.15 -0.55 8.47 8.24 3h68A1 MET 191 HA -0.33 -0.00 0.43 -0.75 4.52 3.86 3h68A1 MET 191 HB2 -0.19 0.10 0.14 -0.04 2.15 2.16 3h68A1 MET 191 HB3 -0.68 0.01 -0.01 -0.04 2.03 1.32 3h68A1 MET 191 HG2 -0.19 0.09 -0.05 -0.04 2.63 2.43 3h68A1 MET 191 HG3 -0.84 0.05 -0.14 -0.04 2.56 1.59 3h68A1 MET 191 HE3 -0.93 0.03 0.03 -0.04 2.10 1.20 3h68A1 LYS 192 H -0.07 0.54 -0.16 -0.55 8.42 8.17 3h68A1 LYS 192 HA -0.01 0.05 0.42 -0.75 4.32 4.02 3h68A1 LYS 192 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 3h68A1 LYS 192 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.74 3h68A1 LYS 192 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 3h68A1 LYS 192 HG3 0.03 0.09 0.05 -0.04 1.46 1.58 3h68A1 LYS 192 HD2 0.01 -0.06 -0.08 -0.04 1.69 1.52 3h68A1 LYS 192 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3h68A1 LYS 192 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 3h68A1 LYS 192 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 3h68A1 GLU 193 H -0.15 0.54 -0.08 -0.55 8.60 8.36 3h68A1 GLU 193 HA -0.07 0.03 0.43 -0.75 4.29 3.92 3h68A1 GLU 193 HB2 -0.31 0.07 0.19 -0.04 2.09 1.99 3h68A1 GLU 193 HB3 -0.25 -0.05 0.02 -0.04 1.99 1.67 3h68A1 GLU 193 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 3h68A1 GLU 193 HG3 -0.09 0.20 0.08 -0.04 2.34 2.49 3h68A1 LEU 194 H -0.46 0.61 -0.21 -0.55 8.37 7.76 3h68A1 LEU 194 HA -0.45 -0.03 0.39 -0.75 4.35 3.50 3h68A1 LEU 194 HB2 -1.00 0.03 0.05 -0.04 1.64 0.68 3h68A1 LEU 194 HB3 -0.42 0.14 0.12 -0.04 1.64 1.44 3h68A1 LEU 194 HG -0.63 -0.01 -0.25 -0.04 1.64 0.72 3h68A1 LEU 194 HD13 -0.69 -0.03 -0.05 -0.04 0.93 0.13 3h68A1 LEU 194 HD23 -0.08 -0.01 -0.16 -0.04 0.89 0.60 3h68A1 MET 195 H -0.09 0.67 -0.06 -0.55 8.47 8.44 3h68A1 MET 195 HA 0.35 -0.02 0.44 -0.75 4.52 4.54 3h68A1 MET 195 HB2 0.09 0.11 0.14 -0.04 2.15 2.45 3h68A1 MET 195 HB3 0.18 -0.03 0.01 -0.04 2.03 2.15 3h68A1 MET 195 HG2 0.33 -0.07 0.01 -0.04 2.63 2.86 3h68A1 MET 195 HG3 0.06 0.14 0.08 -0.04 2.56 2.80 3h68A1 MET 195 HE3 0.14 0.03 -0.14 -0.04 2.10 2.09 3h68A1 GLN 196 H 0.05 0.48 -0.24 -0.55 8.47 8.22 3h68A1 GLN 196 HA 0.13 0.03 0.44 -0.75 4.36 4.20 3h68A1 GLN 196 HB2 0.07 0.02 0.09 -0.04 2.15 2.29 3h68A1 GLN 196 HB3 0.08 0.10 0.15 -0.04 2.02 2.32 3h68A1 GLN 196 HG2 0.08 -0.01 -0.03 -0.04 2.40 2.40 3h68A1 GLN 196 HG3 0.12 -0.01 -0.21 -0.04 2.39 2.24 3h68A1 GLN 196 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 3h68A1 GLN 196 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.68 3h68A1 TRP 197 H 0.20 0.61 -0.07 -0.55 7.97 8.16 3h68A1 TRP 197 HA -0.02 0.00 0.32 -0.75 4.62 4.16 3h68A1 TRP 197 HB2 -0.18 0.17 0.14 -0.04 3.23 3.32 3h68A1 TRP 197 HB3 -0.31 0.06 0.07 -0.04 3.23 3.01 3h68A1 TRP 197 HD1 -0.04 -0.00 -0.54 -0.04 7.22 6.60 3h68A1 TRP 197 HE1 0.18 0.40 -0.24 -0.04 10.20 10.50 3h68A1 TRP 197 HE3 -0.07 0.04 -0.02 -0.04 7.59 7.50 3h68A1 TRP 197 HZ2 -0.07 -0.03 0.01 -0.04 7.44 7.32 3h68A1 TRP 197 HZ3 -0.08 0.06 -0.09 -0.04 7.13 6.97 3h68A1 TRP 197 HH2 -0.14 -0.04 -0.16 -0.04 7.19 6.82 3h68A1 TYR 198 H 0.14 0.68 -0.18 -0.55 8.29 8.38 3h68A1 TYR 198 HA -0.10 0.11 0.49 -0.75 4.56 4.30 3h68A1 TYR 198 HB2 -0.11 0.16 0.14 -0.04 3.06 3.22 3h68A1 TYR 198 HB3 -0.98 -0.11 -0.03 -0.04 2.98 1.82 3h68A1 TYR 198 HD2 -0.12 0.16 -0.06 -0.04 7.15 7.09 3h68A1 TYR 198 HE2 0.10 -0.12 -0.01 -0.04 6.85 6.77 3h68A1 LYS 199 H 0.27 0.66 -0.07 -0.55 8.42 8.72 3h68A1 LYS 199 HA 0.23 -0.06 0.44 -0.75 4.32 4.18 3h68A1 LYS 199 HB2 0.20 0.06 0.15 -0.04 1.87 2.24 3h68A1 LYS 199 HB3 0.16 0.11 0.15 -0.04 1.79 2.17 3h68A1 LYS 199 HG2 0.21 -0.00 -0.13 -0.04 1.46 1.49 3h68A1 LYS 199 HG3 0.35 -0.05 0.07 -0.04 1.46 1.79 3h68A1 LYS 199 HD2 0.11 -0.01 -0.02 -0.04 1.69 1.73 3h68A1 LYS 199 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 3h68A1 LYS 199 HE2 0.11 -0.01 -0.03 -0.04 2.99 3.01 3h68A1 LYS 199 HE3 0.18 0.00 -0.01 -0.04 2.99 3.12 3h68A1 ASP 200 H 0.08 0.50 -0.38 -0.55 8.40 8.05 3h68A1 ASP 200 HA 0.04 0.06 0.47 -0.75 4.63 4.46 3h68A1 ASP 200 HB2 -0.12 0.09 0.09 -0.04 2.71 2.73 3h68A1 ASP 200 HB3 -0.11 -0.07 0.14 -0.04 2.70 2.62 3h68A1 GLN 201 H 0.07 0.49 -0.66 -0.55 8.47 7.82 3h68A1 GLN 201 HA 0.06 0.02 0.31 -0.75 4.36 4.00 3h68A1 GLN 201 HB2 0.02 0.20 -0.22 -0.04 2.15 2.10 3h68A1 GLN 201 HB3 0.04 -0.09 0.23 -0.04 2.02 2.17 3h68A1 GLN 201 HG2 0.20 -0.03 0.05 -0.04 2.40 2.59 3h68A1 GLN 201 HG3 0.13 0.10 -0.09 -0.04 2.39 2.50 3h68A1 GLN 201 HE21 0.06 -0.07 -0.01 -0.04 6.97 6.91 3h68A1 GLN 201 HE22 0.05 0.07 -0.04 -0.04 7.69 7.73 3h68A1 LYS 202 H -0.22 0.50 -0.05 -0.55 8.42 8.09 3h68A1 LYS 202 HA -0.23 0.18 0.86 -0.75 4.32 4.37 3h68A1 LYS 202 HB2 -1.94 0.03 -0.02 -0.04 1.87 -0.11 3h68A1 LYS 202 HB3 -1.27 -0.11 0.06 -0.04 1.79 0.43 3h68A1 LYS 202 HG2 -0.55 -0.02 -0.05 -0.04 1.46 0.80 3h68A1 LYS 202 HG3 -0.51 0.15 -0.33 -0.04 1.46 0.73 3h68A1 LYS 202 HD2 -1.28 0.01 -0.02 -0.04 1.69 0.36 3h68A1 LYS 202 HD3 -2.08 -0.08 -0.03 -0.04 1.68 -0.55 3h68A1 LYS 202 HE2 -0.36 -0.04 -0.02 -0.04 2.99 2.52 3h68A1 LYS 202 HE3 -0.33 0.12 -0.03 -0.04 2.99 2.71 3h68A1 LYS 203 H 0.15 0.17 0.11 -0.55 8.42 8.30 3h68A1 LYS 203 HA 0.34 0.11 0.68 -0.75 4.32 4.70 3h68A1 LYS 203 HB2 0.04 0.06 -0.03 -0.04 1.87 1.90 3h68A1 LYS 203 HB3 0.17 -0.03 0.07 -0.04 1.79 1.96 3h68A1 LYS 203 HG2 0.13 0.04 -0.28 -0.04 1.46 1.31 3h68A1 LYS 203 HG3 0.04 -0.09 -0.01 -0.04 1.46 1.35 3h68A1 LYS 203 HD2 -0.64 0.11 0.05 -0.04 1.69 1.16 3h68A1 LYS 203 HD3 -0.35 -0.08 0.03 -0.04 1.68 1.24 3h68A1 LYS 203 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.89 3h68A1 LYS 203 HE3 -0.04 -0.11 0.03 -0.04 2.99 2.82 3h68A1 LEU 204 H 0.60 0.13 0.07 -0.55 8.37 8.62 3h68A1 LEU 204 HA 0.35 0.08 0.56 -0.75 4.35 4.60 3h68A1 LEU 204 HB2 0.23 0.04 0.03 -0.04 1.64 1.90 3h68A1 LEU 204 HB3 0.43 -0.04 0.02 -0.04 1.64 2.01 3h68A1 LEU 204 HG 0.20 0.02 -0.21 -0.04 1.64 1.62 3h68A1 LEU 204 HD13 0.11 -0.01 -0.03 -0.04 0.93 0.96 3h68A1 LEU 204 HD23 0.23 -0.00 -0.19 -0.04 0.89 0.89 3h68A1 HIS 205 H 0.14 0.19 0.15 -0.55 8.41 8.34 3h68A1 HIS 205 HA -0.09 0.12 0.42 -0.75 4.63 4.33 3h68A1 HIS 205 HB2 -1.78 0.14 0.15 -0.04 3.26 1.73 3h68A1 HIS 205 HB3 -0.42 -0.11 0.12 -0.04 3.20 2.75 3h68A1 HIS 205 HD2 -0.57 0.09 0.06 -0.04 6.97 6.51 3h68A1 HIS 205 HE1 -0.07 0.06 0.02 -0.04 7.75 7.71 3h68A1 ARG 206 H -0.28 0.23 0.21 -0.55 8.46 8.07 3h68A1 ARG 206 HA -0.10 0.08 0.38 -0.75 4.34 3.94 3h68A1 ARG 206 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.92 3h68A1 ARG 206 HB3 0.12 0.13 0.18 -0.04 1.80 2.19 3h68A1 ARG 206 HG2 -0.30 -0.08 0.10 -0.04 1.67 1.35 3h68A1 ARG 206 HG3 0.01 0.01 -0.15 -0.04 1.67 1.51 3h68A1 ARG 206 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3h68A1 ARG 206 HD3 -0.02 0.08 0.04 -0.04 3.22 3.27 3h68A1 LYS 207 H 0.68 0.09 -0.32 -0.55 8.42 8.31 3h68A1 LYS 207 HA 0.05 0.12 0.48 -0.75 4.32 4.21 3h68A1 LYS 207 HB2 -0.07 0.00 0.02 -0.04 1.87 1.78 3h68A1 LYS 207 HB3 -0.03 0.05 -0.00 -0.04 1.79 1.77 3h68A1 LYS 207 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 3h68A1 LYS 207 HG3 0.25 -0.05 0.01 -0.04 1.46 1.63 3h68A1 LYS 207 HD2 -0.18 0.03 -0.00 -0.04 1.69 1.49 3h68A1 LYS 207 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 3h68A1 LYS 207 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 3h68A1 LYS 207 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.99 3h68A1 CYS 208 H 0.08 0.19 -0.18 -0.55 8.50 8.04 3h68A1 CYS 208 HA -0.01 0.06 0.52 -0.75 4.58 4.40 3h68A1 CYS 208 HB2 0.12 0.10 0.05 -0.04 2.97 3.20 3h68A1 CYS 208 HB3 0.12 -0.01 -0.06 -0.04 2.97 2.97 3h68A1 ALA 209 H 0.05 0.58 -0.17 -0.55 8.40 8.32 3h68A1 ALA 209 HA 0.04 0.03 0.34 -0.75 4.34 4.00 3h68A1 ALA 209 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.23 3h68A1 TYR 210 H 0.03 0.63 -0.18 -0.55 8.29 8.23 3h68A1 TYR 210 HA -0.19 -0.01 0.44 -0.75 4.56 4.04 3h68A1 TYR 210 HB2 -0.12 -0.01 0.12 -0.04 3.06 3.00 3h68A1 TYR 210 HB3 -0.09 0.11 0.17 -0.04 2.98 3.13 3h68A1 TYR 210 HD2 -0.10 0.01 -0.09 -0.04 7.15 6.94 3h68A1 TYR 210 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 3h68A1 GLN 211 H 0.05 0.44 -0.25 -0.55 8.47 8.16 3h68A1 GLN 211 HA -0.13 -0.00 0.31 -0.75 4.36 3.78 3h68A1 GLN 211 HB2 -0.07 0.06 0.17 -0.04 2.15 2.27 3h68A1 GLN 211 HB3 -0.10 0.03 -0.00 -0.04 2.02 1.90 3h68A1 GLN 211 HG2 0.00 -0.02 0.04 -0.04 2.40 2.39 3h68A1 GLN 211 HG3 0.08 0.13 0.11 -0.04 2.39 2.66 3h68A1 GLN 211 HE21 -0.07 -0.08 -0.03 -0.04 6.97 6.75 3h68A1 GLN 211 HE22 -0.05 0.05 0.00 -0.04 7.69 7.65 3h68A1 ILE 212 H -0.10 0.52 -0.23 -0.55 8.25 7.90 3h68A1 ILE 212 HA -0.14 0.04 0.41 -0.75 4.18 3.74 3h68A1 ILE 212 HB -0.01 0.08 0.11 -0.04 1.89 2.02 3h68A1 ILE 212 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 3h68A1 ILE 212 HG13 -0.08 0.12 -0.01 -0.04 1.21 1.20 3h68A1 ILE 212 HG23 0.05 0.00 -0.23 -0.04 0.93 0.71 3h68A1 ILE 212 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.87 3h68A1 LEU 213 H -0.22 0.61 -0.09 -0.55 8.37 8.12 3h68A1 LEU 213 HA -0.30 -0.00 0.40 -0.75 4.35 3.70 3h68A1 LEU 213 HB2 -0.41 0.07 0.14 -0.04 1.64 1.40 3h68A1 LEU 213 HB3 -0.37 -0.03 -0.08 -0.04 1.64 1.12 3h68A1 LEU 213 HG -0.28 0.12 0.04 -0.04 1.64 1.49 3h68A1 LEU 213 HD13 -0.99 -0.04 -0.11 -0.04 0.93 -0.26 3h68A1 LEU 213 HD23 -0.19 -0.01 -0.08 -0.04 0.89 0.57 3h68A1 VAL 214 H -0.47 0.61 -0.06 -0.55 8.24 7.77 3h68A1 VAL 214 HA -0.28 0.03 0.44 -0.75 4.13 3.56 3h68A1 VAL 214 HB -0.25 -0.02 0.04 -0.04 2.12 1.85 3h68A1 VAL 214 HG13 -0.78 0.01 0.01 -0.04 0.97 0.17 3h68A1 VAL 214 HG23 -0.31 0.06 0.07 -0.04 0.95 0.72 3h68A1 GLN 215 H -0.22 0.56 -0.14 -0.55 8.47 8.11 3h68A1 GLN 215 HA -0.16 0.02 0.45 -0.75 4.36 3.92 3h68A1 GLN 215 HB2 -0.16 0.09 0.21 -0.04 2.15 2.25 3h68A1 GLN 215 HB3 -0.14 -0.03 0.06 -0.04 2.02 1.87 3h68A1 GLN 215 HG2 -0.13 -0.06 0.06 -0.04 2.40 2.23 3h68A1 GLN 215 HG3 -0.15 0.10 0.13 -0.04 2.39 2.43 3h68A1 GLN 215 HE21 -0.15 0.46 0.18 -0.04 6.97 7.43 3h68A1 GLN 215 HE22 -0.12 -0.12 0.03 -0.04 7.69 7.44 3h68A1 VAL 216 H -0.23 0.68 -0.06 -0.55 8.24 8.08 3h68A1 VAL 216 HA -0.16 0.07 0.48 -0.75 4.13 3.76 3h68A1 VAL 216 HB -0.28 0.06 0.10 -0.04 2.12 1.96 3h68A1 VAL 216 HG13 -0.86 0.01 -0.08 -0.04 0.97 0.01 3h68A1 VAL 216 HG23 -0.18 -0.01 0.03 -0.04 0.95 0.74 3h68A1 LYS 217 H -0.23 0.44 -0.29 -0.55 8.42 7.79 3h68A1 LYS 217 HA -0.10 0.04 0.37 -0.75 4.32 3.87 3h68A1 LYS 217 HB2 -0.12 -0.01 0.09 -0.04 1.87 1.80 3h68A1 LYS 217 HB3 -0.16 0.10 0.14 -0.04 1.79 1.83 3h68A1 LYS 217 HG2 -0.22 0.00 -0.17 -0.04 1.46 1.03 3h68A1 LYS 217 HG3 0.16 0.04 -0.00 -0.04 1.46 1.61 3h68A1 LYS 217 HD2 0.02 -0.06 -0.10 -0.04 1.69 1.51 3h68A1 LYS 217 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 3h68A1 LYS 217 HE2 0.18 0.03 -0.06 -0.04 2.99 3.09 3h68A1 LYS 217 HE3 0.37 0.06 -0.11 -0.04 2.99 3.27 3h68A1 GLU 218 H -0.19 0.37 -0.20 -0.55 8.60 8.03 3h68A1 GLU 218 HA -0.26 0.01 0.33 -0.75 4.29 3.61 3h68A1 GLU 218 HB2 -0.16 -0.01 0.13 -0.04 2.09 2.02 3h68A1 GLU 218 HB3 -0.14 0.13 0.15 -0.04 1.99 2.09 3h68A1 GLU 218 HG2 -0.11 -0.04 -0.03 -0.04 2.34 2.12 3h68A1 GLU 218 HG3 -0.14 0.03 -0.15 -0.04 2.34 2.03 3h68A1 VAL 219 H -0.14 0.43 -0.14 -0.55 8.24 7.83 3h68A1 VAL 219 HA -0.09 -0.00 0.46 -0.75 4.13 3.74 3h68A1 VAL 219 HB -0.08 0.05 0.17 -0.04 2.12 2.22 3h68A1 VAL 219 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3h68A1 VAL 219 HG23 -0.08 0.03 0.06 -0.04 0.95 0.92 3h68A1 LEU 220 H -0.10 0.73 -0.07 -0.55 8.37 8.37 3h68A1 LEU 220 HA 0.04 0.00 0.37 -0.75 4.35 4.01 3h68A1 LEU 220 HB2 0.05 0.02 0.11 -0.04 1.64 1.78 3h68A1 LEU 220 HB3 0.20 0.15 -0.14 -0.04 1.64 1.82 3h68A1 LEU 220 HG -0.03 0.09 0.05 -0.04 1.64 1.71 3h68A1 LEU 220 HD13 0.10 -0.05 -0.15 -0.04 0.93 0.78 3h68A1 LEU 220 HD23 0.14 -0.01 0.02 -0.04 0.89 1.00 3h68A1 SER 221 H -0.36 0.50 -0.25 -0.55 8.46 7.80 3h68A1 SER 221 HA -0.82 0.05 0.26 -0.75 4.49 3.23 3h68A1 SER 221 HB2 -1.97 -0.11 0.12 -0.04 3.95 1.95 3h68A1 SER 221 HB3 -1.70 0.01 0.11 -0.04 3.93 2.31 3h68A1 LYS 222 H -0.18 0.35 -0.65 -0.55 8.42 7.38 3h68A1 LYS 222 HA -0.13 0.04 0.68 -0.75 4.32 4.16 3h68A1 LYS 222 HB2 -0.08 0.22 0.12 -0.04 1.87 2.08 3h68A1 LYS 222 HB3 -0.06 -0.13 0.11 -0.04 1.79 1.66 3h68A1 LYS 222 HG2 -0.16 0.26 0.05 -0.04 1.46 1.57 3h68A1 LYS 222 HG3 -0.09 -0.11 0.03 -0.04 1.46 1.25 3h68A1 LYS 222 HD2 -0.09 -0.03 0.06 -0.04 1.69 1.59 3h68A1 LYS 222 HD3 -0.17 0.05 -0.11 -0.04 1.68 1.40 3h68A1 LYS 222 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.84 3h68A1 LYS 222 HE3 -0.08 -0.06 0.00 -0.04 2.99 2.81 3h68A1 LEU 223 H 0.00 0.56 -0.12 -0.55 8.37 8.27 3h68A1 LEU 223 HA 0.04 -0.06 0.50 -0.75 4.35 4.08 3h68A1 LEU 223 HB2 0.11 0.20 0.17 -0.04 1.64 2.09 3h68A1 LEU 223 HB3 0.09 -0.04 0.13 -0.04 1.64 1.78 3h68A1 LEU 223 HG 0.04 0.17 0.15 -0.04 1.64 1.95 3h68A1 LEU 223 HD13 0.12 -0.02 0.08 -0.04 0.93 1.07 3h68A1 LEU 223 HD23 0.05 -0.04 -0.01 -0.04 0.89 0.84 3h68A1 SER 224 H 0.06 0.02 0.19 -0.55 8.46 8.18 3h68A1 SER 224 HA 0.08 0.11 0.69 -0.75 4.49 4.62 3h68A1 SER 224 HB2 0.04 -0.02 0.20 -0.04 3.95 4.13 3h68A1 SER 224 HB3 0.05 0.15 0.05 -0.04 3.93 4.14 3h68A1 THR 225 H 0.09 0.25 0.22 -0.55 8.28 8.29 3h68A1 THR 225 HA 0.11 0.09 0.67 -0.75 4.39 4.51 3h68A1 THR 225 HB 0.07 0.11 0.15 -0.04 4.32 4.62 3h68A1 THR 225 HG23 0.07 -0.06 0.00 -0.04 1.22 1.19 3h68A1 LEU 226 H 0.06 0.10 -0.20 -0.55 8.37 7.78 3h68A1 LEU 226 HA 0.06 0.21 0.72 -0.75 4.35 4.59 3h68A1 LEU 226 HB2 0.06 -0.05 -0.15 -0.04 1.64 1.46 3h68A1 LEU 226 HB3 0.04 -0.05 0.07 -0.04 1.64 1.67 3h68A1 LEU 226 HG 0.03 0.08 -0.45 -0.04 1.64 1.26 3h68A1 LEU 226 HD13 0.06 0.01 -0.26 -0.04 0.93 0.69 3h68A1 LEU 226 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 3h68A1 VAL 227 H 0.04 0.63 0.21 -0.55 8.24 8.58 3h68A1 VAL 227 HA 0.03 0.07 0.64 -0.75 4.13 4.12 3h68A1 VAL 227 HB -0.00 -0.06 0.18 -0.04 2.12 2.20 3h68A1 VAL 227 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.72 3h68A1 VAL 227 HG23 0.10 0.03 0.04 -0.04 0.95 1.07 3h68A1 GLU 228 H 0.00 0.22 0.18 -0.55 8.60 8.46 3h68A1 GLU 228 HA -0.02 0.21 1.02 -0.75 4.29 4.74 3h68A1 GLU 228 HB2 0.00 -0.00 0.16 -0.04 2.09 2.21 3h68A1 GLU 228 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.94 3h68A1 GLU 228 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.15 3h68A1 GLU 228 HG3 0.01 0.11 -0.38 -0.04 2.34 2.04 3h68A1 THR 229 H -0.05 0.68 0.33 -0.55 8.28 8.69 3h68A1 THR 229 HA -0.04 0.18 0.85 -0.75 4.39 4.63 3h68A1 THR 229 HB -0.11 -0.04 -0.02 -0.04 4.32 4.11 3h68A1 THR 229 HG23 -0.05 0.00 -0.27 -0.04 1.22 0.86 3h68A1 THR 230 H -0.01 0.25 0.19 -0.55 8.28 8.16 3h68A1 THR 230 HA -0.01 0.04 0.98 -0.75 4.39 4.64 3h68A1 THR 230 HB 0.00 0.01 0.09 -0.04 4.32 4.39 3h68A1 THR 230 HG23 0.00 0.00 -0.09 -0.04 1.22 1.09 3h68A1 LEU 231 H -0.01 0.21 0.10 -0.55 8.37 8.12 3h68A1 LEU 231 HA 0.01 0.16 0.79 -0.75 4.35 4.56 3h68A1 LEU 231 HB2 -0.01 -0.05 -0.08 -0.04 1.64 1.45 3h68A1 LEU 231 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.55 3h68A1 LEU 231 HG -0.01 0.04 -0.35 -0.04 1.64 1.28 3h68A1 LEU 231 HD13 0.01 0.04 -0.22 -0.04 0.93 0.72 3h68A1 LEU 231 HD23 -0.02 -0.00 -0.41 -0.04 0.89 0.41 3h68A1 LYS 232 H 0.01 0.17 0.09 -0.55 8.42 8.13 3h68A1 LYS 232 HA 0.00 0.16 0.52 -0.75 4.32 4.25 3h68A1 LYS 232 HB2 0.01 -0.01 0.08 -0.04 1.87 1.91 3h68A1 LYS 232 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 3h68A1 LYS 232 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3h68A1 LYS 232 HG3 0.02 0.03 -0.02 -0.04 1.46 1.44 3h68A1 LYS 232 HD2 0.03 0.07 0.03 -0.04 1.69 1.78 3h68A1 LYS 232 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 3h68A1 LYS 232 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3h68A1 LYS 232 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 3h68A1 GLU 233 H 0.00 0.16 0.14 -0.55 8.60 8.35 3h68A1 GLU 233 HA -0.00 0.05 -0.07 -0.75 4.29 3.51 3h68A1 GLU 233 HB2 -0.00 0.03 0.06 -0.04 2.09 2.14 3h68A1 GLU 233 HB3 0.00 0.08 0.03 -0.04 1.99 2.06 3h68A1 GLU 233 HG2 0.00 -0.06 0.11 -0.04 2.34 2.35 3h68A1 GLU 233 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 3h68A1 THR 234 H -0.00 -0.01 -0.35 -0.55 8.28 7.36 3h68A1 THR 234 HA -0.01 0.18 0.72 -0.75 4.39 4.52 3h68A1 THR 234 HB -0.01 0.05 0.11 -0.04 4.32 4.42 3h68A1 THR 234 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 3h68A1 GLU 235 H -0.01 0.46 -0.22 -0.55 8.60 8.28 3h68A1 GLU 235 HA -0.03 0.19 0.64 -0.75 4.29 4.33 3h68A1 GLU 235 HB2 0.00 -0.07 0.14 -0.04 2.09 2.12 3h68A1 GLU 235 HB3 0.00 0.18 0.09 -0.04 1.99 2.21 3h68A1 GLU 235 HG2 -0.01 0.14 0.05 -0.04 2.34 2.49 3h68A1 GLU 235 HG3 -0.00 -0.16 -0.11 -0.04 2.34 2.03 3h68A1 LYS 236 H -0.06 0.27 0.27 -0.55 8.42 8.35 3h68A1 LYS 236 HA -0.07 0.27 1.09 -0.75 4.32 4.86 3h68A1 LYS 236 HB2 -0.21 0.04 0.12 -0.04 1.87 1.78 3h68A1 LYS 236 HB3 -0.12 -0.05 -0.07 -0.04 1.79 1.51 3h68A1 LYS 236 HG2 -0.13 -0.01 0.11 -0.04 1.46 1.39 3h68A1 LYS 236 HG3 -0.20 0.04 -0.26 -0.04 1.46 1.00 3h68A1 LYS 236 HD2 -0.19 -0.06 -0.01 -0.04 1.69 1.39 3h68A1 LYS 236 HD3 -0.22 0.05 0.00 -0.04 1.68 1.46 3h68A1 LYS 236 HE2 -0.64 0.03 -0.13 -0.04 2.99 2.21 3h68A1 LYS 236 HE3 -0.53 -0.01 -0.05 -0.04 2.99 2.36 3h68A1 ILE 237 H -0.10 0.54 0.36 -0.55 8.25 8.50 3h68A1 ILE 237 HA -0.11 0.25 0.56 -0.75 4.18 4.12 3h68A1 ILE 237 HB -0.02 0.02 -0.22 -0.04 1.89 1.63 3h68A1 ILE 237 HG12 -0.03 -0.02 -0.35 -0.04 1.49 1.05 3h68A1 ILE 237 HG13 -0.01 0.09 -0.28 -0.04 1.21 0.96 3h68A1 ILE 237 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 3h68A1 ILE 237 HD13 0.05 -0.01 -0.25 -0.04 0.88 0.63 3h68A1 THR 238 H -0.24 0.61 0.22 -0.55 8.28 8.31 3h68A1 THR 238 HA 0.03 0.37 1.10 -0.75 4.39 5.14 3h68A1 THR 238 HB -0.90 0.05 0.16 -0.04 4.32 3.59 3h68A1 THR 238 HG23 -0.23 -0.02 -0.23 -0.04 1.22 0.70 3h68A1 VAL 239 H 0.04 0.65 0.30 -0.55 8.24 8.67 3h68A1 VAL 239 HA -0.07 0.23 1.00 -0.75 4.13 4.53 3h68A1 VAL 239 HB 0.03 -0.07 0.08 -0.04 2.12 2.12 3h68A1 VAL 239 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 3h68A1 VAL 239 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.67 3h68A1 CYS 240 H -0.23 0.78 0.40 -0.55 8.50 8.90 3h68A1 CYS 240 HA 0.07 0.16 0.95 -0.75 4.58 5.00 3h68A1 CYS 240 HB2 -0.73 -0.05 0.12 -0.04 2.97 2.28 3h68A1 CYS 240 HB3 -0.03 0.03 0.03 -0.04 2.97 2.96 3h68A1 GLY 241 H 0.08 0.15 -0.06 -0.55 8.43 8.05 3h68A1 GLY 241 HA2 0.07 0.19 0.67 -0.51 4.01 4.42 3h68A1 GLY 241 HA3 0.06 0.18 0.29 -0.51 4.01 4.02 3h68A1 ASP 242 H -0.08 0.07 0.26 -0.55 8.40 8.10 3h68A1 ASP 242 HA -0.15 0.36 0.16 -0.75 4.63 4.24 3h68A1 ASP 242 HB2 -0.56 -0.10 0.05 -0.04 2.71 2.07 3h68A1 ASP 242 HB3 -0.26 0.03 0.08 -0.04 2.70 2.50 3h68A1 THR 243 H -0.17 0.37 0.29 -0.55 8.28 8.22 3h68A1 THR 243 HA 0.01 0.24 0.68 -0.75 4.39 4.57 3h68A1 THR 243 HB 0.09 -0.14 -0.03 -0.04 4.32 4.20 3h68A1 THR 243 HG23 0.24 0.11 -0.17 -0.04 1.22 1.36 3h68A1 HIS 244 H -0.26 0.50 0.25 -0.55 8.41 8.35 3h68A1 HIS 244 HA -0.03 0.05 -0.08 -0.75 4.63 3.81 3h68A1 HIS 244 HB2 0.15 -0.01 -0.34 -0.04 3.26 3.03 3h68A1 HIS 244 HB3 0.09 -0.06 0.21 -0.04 3.20 3.41 3h68A1 HIS 244 HD2 0.04 -0.03 -0.11 -0.04 6.97 6.82 3h68A1 HIS 244 HE1 -0.94 -0.08 0.02 -0.04 7.75 6.71 3h68A1 GLY 245 H 0.07 0.47 -0.15 -0.55 8.43 8.28 3h68A1 GLY 245 HA2 0.12 0.05 0.10 -0.51 4.01 3.77 3h68A1 GLY 245 HA3 0.12 -0.03 0.04 -0.51 4.01 3.63 3h68A1 GLN 246 H 0.16 0.57 -0.44 -0.55 8.47 8.22 3h68A1 GLN 246 HA 0.30 0.07 0.76 -0.75 4.36 4.73 3h68A1 GLN 246 HB2 0.16 0.19 0.20 -0.04 2.15 2.66 3h68A1 GLN 246 HB3 0.20 -0.07 0.17 -0.04 2.02 2.27 3h68A1 GLN 246 HG2 0.16 -0.08 0.02 -0.04 2.40 2.46 3h68A1 GLN 246 HG3 0.17 0.19 -0.06 -0.04 2.39 2.65 3h68A1 GLN 246 HE21 0.18 0.32 -0.27 -0.04 6.97 7.16 3h68A1 GLN 246 HE22 0.19 -0.10 0.02 -0.04 7.69 7.76 3h68A1 PHE 247 H 0.40 0.35 -0.17 -0.55 8.34 8.35 3h68A1 PHE 247 HA -0.05 0.04 0.14 -0.75 4.62 3.99 3h68A1 PHE 247 HB2 -0.04 0.02 0.07 -0.04 3.15 3.16 3h68A1 PHE 247 HB3 -0.41 0.05 0.09 -0.04 3.06 2.74 3h68A1 PHE 247 HD2 -0.68 0.01 -0.22 -0.04 7.28 6.35 3h68A1 PHE 247 HE2 -0.05 0.06 -0.15 -0.04 7.38 7.19 3h68A1 PHE 247 HZ 0.11 0.04 0.03 -0.04 7.32 7.45 3h68A1 TYR 248 H 0.17 0.09 -0.20 -0.55 8.29 7.80 3h68A1 TYR 248 HA -0.25 0.09 0.40 -0.75 4.56 4.05 3h68A1 TYR 248 HB2 0.04 -0.01 0.05 -0.04 3.06 3.10 3h68A1 TYR 248 HB3 -0.01 0.18 0.06 -0.04 2.98 3.17 3h68A1 TYR 248 HD2 -0.26 -0.05 0.08 -0.04 7.15 6.89 3h68A1 TYR 248 HE2 -0.75 0.04 0.11 -0.04 6.85 6.20 3h68A1 ASP 249 H 0.13 0.14 -0.17 -0.55 8.40 7.94 3h68A1 ASP 249 HA 0.10 0.08 0.63 -0.75 4.63 4.68 3h68A1 ASP 249 HB2 0.16 0.12 0.16 -0.04 2.71 3.11 3h68A1 ASP 249 HB3 0.29 0.07 0.06 -0.04 2.70 3.07 3h68A1 LEU 250 H -0.10 0.37 -0.15 -0.55 8.37 7.94 3h68A1 LEU 250 HA -0.22 0.08 0.46 -0.75 4.35 3.91 3h68A1 LEU 250 HB2 -0.11 -0.06 -0.00 -0.04 1.64 1.43 3h68A1 LEU 250 HB3 -0.32 0.12 0.10 -0.04 1.64 1.49 3h68A1 LEU 250 HG -0.56 0.02 -0.25 -0.04 1.64 0.81 3h68A1 LEU 250 HD13 -0.43 0.00 -0.02 -0.04 0.93 0.44 3h68A1 LEU 250 HD23 0.04 -0.03 -0.06 -0.04 0.89 0.80 3h68A1 LEU 251 H -0.47 0.50 -0.15 -0.55 8.37 7.71 3h68A1 LEU 251 HA -0.13 -0.00 0.32 -0.75 4.35 3.79 3h68A1 LEU 251 HB2 -0.24 0.17 0.14 -0.04 1.64 1.67 3h68A1 LEU 251 HB3 -0.11 -0.03 -0.01 -0.04 1.64 1.44 3h68A1 LEU 251 HG -1.28 0.15 0.04 -0.04 1.64 0.51 3h68A1 LEU 251 HD13 -0.22 -0.00 -0.01 -0.04 0.93 0.66 3h68A1 LEU 251 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 3h68A1 ASN 252 H -0.13 0.31 -0.38 -0.55 8.53 7.78 3h68A1 ASN 252 HA -0.04 -0.01 0.34 -0.75 4.76 4.29 3h68A1 ASN 252 HB2 0.02 0.04 0.14 -0.04 2.88 3.04 3h68A1 ASN 252 HB3 -0.04 0.12 0.15 -0.04 2.79 2.99 3h68A1 ASN 252 HD21 0.13 -0.05 -0.03 -0.04 7.03 7.04 3h68A1 ASN 252 HD22 0.17 0.04 -0.05 -0.04 7.74 7.85 3h68A1 ILE 253 H -0.29 0.58 -0.09 -0.55 8.25 7.90 3h68A1 ILE 253 HA -0.41 0.00 0.41 -0.75 4.18 3.43 3h68A1 ILE 253 HB -0.48 0.11 0.12 -0.04 1.89 1.60 3h68A1 ILE 253 HG12 -0.69 -0.04 -0.03 -0.04 1.49 0.69 3h68A1 ILE 253 HG13 -0.35 0.20 0.08 -0.04 1.21 1.09 3h68A1 ILE 253 HG23 -0.25 -0.01 -0.21 -0.04 0.93 0.42 3h68A1 ILE 253 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.90 3h68A1 PHE 254 H -0.31 0.43 -0.23 -0.55 8.34 7.68 3h68A1 PHE 254 HA -0.04 0.21 0.23 -0.75 4.62 4.27 3h68A1 PHE 254 HB2 -0.07 0.07 0.05 -0.04 3.15 3.16 3h68A1 PHE 254 HB3 -0.06 -0.10 -0.13 -0.04 3.06 2.73 3h68A1 PHE 254 HD2 -0.12 0.07 -0.10 -0.04 7.28 7.08 3h68A1 PHE 254 HE2 -0.44 -0.03 -0.10 -0.04 7.38 6.77 3h68A1 PHE 254 HZ -0.09 -0.05 -0.09 -0.04 7.32 7.05 3h68A1 GLU 255 H 0.04 0.51 -0.16 -0.55 8.60 8.44 3h68A1 GLU 255 HA 0.05 0.01 0.65 -0.75 4.29 4.26 3h68A1 GLU 255 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 3h68A1 GLU 255 HB3 0.03 -0.06 -0.02 -0.04 1.99 1.90 3h68A1 GLU 255 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.26 3h68A1 GLU 255 HG3 0.05 0.10 -0.02 -0.04 2.34 2.44 3h68A1 LEU 256 H -0.02 0.66 -0.07 -0.55 8.37 8.39 3h68A1 LEU 256 HA 0.03 0.02 0.56 -0.75 4.35 4.21 3h68A1 LEU 256 HB2 -0.01 0.10 0.08 -0.04 1.64 1.78 3h68A1 LEU 256 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.62 3h68A1 LEU 256 HG -0.02 0.13 0.01 -0.04 1.64 1.72 3h68A1 LEU 256 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 3h68A1 LEU 256 HD23 0.06 -0.02 -0.00 -0.04 0.89 0.88 3h68A1 ASN 257 H 0.01 0.40 -0.18 -0.55 8.53 8.21 3h68A1 ASN 257 HA 0.01 0.12 0.72 -0.75 4.76 4.86 3h68A1 ASN 257 HB2 -0.46 -0.10 -0.09 -0.04 2.88 2.20 3h68A1 ASN 257 HB3 -0.10 0.12 -0.06 -0.04 2.79 2.71 3h68A1 ASN 257 HD21 -0.38 -0.05 -0.08 -0.04 7.03 6.48 3h68A1 ASN 257 HD22 -0.32 0.04 -0.15 -0.04 7.74 7.27 3h68A1 GLY 258 H 0.06 0.15 -0.29 -0.55 8.43 7.80 3h68A1 GLY 258 HA2 0.03 -0.07 0.35 -0.51 4.01 3.81 3h68A1 GLY 258 HA3 0.02 0.10 0.58 -0.51 4.01 4.20 3h68A1 LEU 259 H -0.03 -0.01 0.10 -0.55 8.37 7.88 3h68A1 LEU 259 HA -0.43 0.06 0.60 -0.75 4.35 3.83 3h68A1 LEU 259 HB2 -0.09 -0.07 0.07 -0.04 1.64 1.51 3h68A1 LEU 259 HB3 -0.27 0.09 0.06 -0.04 1.64 1.48 3h68A1 LEU 259 HG -0.04 -0.00 0.02 -0.04 1.64 1.57 3h68A1 LEU 259 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 3h68A1 LEU 259 HD23 -0.23 0.00 -0.01 -0.04 0.89 0.60 3h68A1 PRO 260 HA 0.15 0.45 0.51 -0.51 4.44 5.03 3h68A1 PRO 260 HB2 -0.41 -0.07 -0.09 -0.04 2.28 1.66 3h68A1 PRO 260 HB3 0.23 0.07 0.08 -0.04 2.02 2.36 3h68A1 PRO 260 HG2 -2.50 -0.06 0.03 -0.04 2.03 -0.54 3h68A1 PRO 260 HG3 -0.87 0.06 0.04 -0.04 2.03 1.23 3h68A1 PRO 260 HD2 -1.48 -0.02 0.17 -0.04 3.68 2.31 3h68A1 PRO 260 HD3 -1.75 0.15 0.20 -0.04 3.65 2.21 3h68A1 SER 261 H -0.23 0.53 0.14 -0.55 8.46 8.36 3h68A1 SER 261 HA -1.47 0.07 0.34 -0.75 4.49 2.67 3h68A1 SER 261 HB2 -0.27 -0.06 0.14 -0.04 3.95 3.72 3h68A1 SER 261 HB3 -0.24 0.29 -0.32 -0.04 3.93 3.62 3h68A1 GLU 262 H -0.35 0.16 0.11 -0.55 8.60 7.98 3h68A1 GLU 262 HA -0.76 0.13 0.46 -0.75 4.29 3.37 3h68A1 GLU 262 HB2 -0.20 -0.01 0.04 -0.04 2.09 1.88 3h68A1 GLU 262 HB3 -0.46 0.04 0.11 -0.04 1.99 1.65 3h68A1 GLU 262 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 3h68A1 GLU 262 HG3 0.07 0.01 0.03 -0.04 2.34 2.42 3h68A1 THR 263 H -0.23 -0.03 -0.41 -0.55 8.28 7.07 3h68A1 THR 263 HA -0.15 0.24 0.94 -0.75 4.39 4.66 3h68A1 THR 263 HB -0.09 0.04 0.11 -0.04 4.32 4.35 3h68A1 THR 263 HG23 -0.09 -0.02 -0.09 -0.04 1.22 0.98 3h68A1 ASN 264 H -0.18 0.09 -0.34 -0.55 8.53 7.55 3h68A1 ASN 264 HA -0.14 0.21 0.75 -0.75 4.76 4.82 3h68A1 ASN 264 HB2 -0.10 -0.10 -0.19 -0.04 2.88 2.45 3h68A1 ASN 264 HB3 -0.08 0.01 0.12 -0.04 2.79 2.79 3h68A1 ASN 264 HD21 0.03 0.34 -0.13 -0.04 7.03 7.23 3h68A1 ASN 264 HD22 0.05 0.31 -0.40 -0.04 7.74 7.66 3h68A1 PRO 265 HA 0.16 0.21 0.54 -0.51 4.44 4.84 3h68A1 PRO 265 HB2 0.13 -0.07 0.01 -0.04 2.28 2.32 3h68A1 PRO 265 HB3 0.25 -0.01 0.22 -0.04 2.02 2.44 3h68A1 PRO 265 HG2 0.04 0.19 0.21 -0.04 2.03 2.43 3h68A1 PRO 265 HG3 0.14 0.00 0.06 -0.04 2.03 2.20 3h68A1 PRO 265 HD2 -0.09 0.18 -0.02 -0.04 3.68 3.71 3h68A1 PRO 265 HD3 -0.08 -0.05 -0.55 -0.04 3.65 2.93 3h68A1 TYR 266 H 0.23 0.49 0.45 -0.55 8.29 8.91 3h68A1 TYR 266 HA -0.07 0.26 1.04 -0.75 4.56 5.04 3h68A1 TYR 266 HB2 -0.12 -0.06 0.13 -0.04 3.06 2.96 3h68A1 TYR 266 HB3 -0.23 -0.06 -0.10 -0.04 2.98 2.55 3h68A1 TYR 266 HD2 -0.15 -0.01 -0.09 -0.04 7.15 6.86 3h68A1 TYR 266 HE2 -0.09 0.02 -0.27 -0.04 6.85 6.48 3h68A1 ILE 267 H -0.08 0.81 0.39 -0.55 8.25 8.82 3h68A1 ILE 267 HA 0.08 0.21 0.76 -0.75 4.18 4.47 3h68A1 ILE 267 HB -0.01 -0.06 0.10 -0.04 1.89 1.87 3h68A1 ILE 267 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 3h68A1 ILE 267 HG13 0.05 -0.03 -0.46 -0.04 1.21 0.74 3h68A1 ILE 267 HG23 0.06 -0.02 -0.30 -0.04 0.93 0.64 3h68A1 ILE 267 HD13 -0.05 -0.01 -0.22 -0.04 0.88 0.55 3h68A1 PHE 268 H 0.22 0.70 0.26 -0.55 8.34 8.96 3h68A1 PHE 268 HA 0.12 0.24 1.07 -0.75 4.62 5.30 3h68A1 PHE 268 HB2 0.11 -0.02 0.13 -0.04 3.15 3.33 3h68A1 PHE 268 HB3 0.39 -0.04 -0.09 -0.04 3.06 3.28 3h68A1 PHE 268 HD2 -0.12 0.05 -0.13 -0.04 7.28 7.04 3h68A1 PHE 268 HE2 -0.08 0.02 -0.09 -0.04 7.38 7.18 3h68A1 PHE 268 HZ -0.29 0.04 -0.09 -0.04 7.32 6.93 3h68A1 ASN 269 H 0.15 0.70 0.15 -0.55 8.53 8.99 3h68A1 ASN 269 HA 0.12 0.05 0.21 -0.75 4.76 4.39 3h68A1 ASN 269 HB2 0.06 0.03 -0.11 -0.04 2.88 2.83 3h68A1 ASN 269 HB3 0.08 -0.04 0.15 -0.04 2.79 2.93 3h68A1 ASN 269 HD21 0.00 0.45 -0.12 -0.04 7.03 7.32 3h68A1 ASN 269 HD22 0.03 -0.04 -0.23 -0.04 7.74 7.46 3h68A1 GLY 270 H 0.01 0.30 -0.13 -0.55 8.43 8.06 3h68A1 GLY 270 HA2 -0.91 0.09 0.33 -0.51 4.01 3.01 3h68A1 GLY 270 HA3 -0.46 0.11 0.31 -0.51 4.01 3.46 3h68A1 ASP 271 H -0.89 -0.01 0.20 -0.55 8.40 7.16 3h68A1 ASP 271 HA -0.55 -0.05 0.40 -0.75 4.63 3.67 3h68A1 ASP 271 HB2 -0.29 0.20 -0.25 -0.04 2.71 2.34 3h68A1 ASP 271 HB3 -0.96 0.00 0.23 -0.04 2.70 1.93 3h68A1 PHE 272 H -0.84 0.10 -0.02 -0.55 8.34 7.03 3h68A1 PHE 272 HA -0.17 0.10 0.50 -0.75 4.62 4.29 3h68A1 PHE 272 HB2 -0.30 -0.01 -0.08 -0.04 3.15 2.72 3h68A1 PHE 272 HB3 -0.19 0.02 -0.07 -0.04 3.06 2.78 3h68A1 PHE 272 HD2 -0.19 0.00 -0.14 -0.04 7.28 6.91 3h68A1 PHE 272 HE2 0.05 0.08 -0.16 -0.04 7.38 7.30 3h68A1 PHE 272 HZ 0.06 0.19 0.03 -0.04 7.32 7.55 3h68A1 VAL 273 H -0.25 0.06 -0.05 -0.55 8.24 7.45 3h68A1 VAL 273 HA -0.07 0.14 0.82 -0.75 4.13 4.27 3h68A1 VAL 273 HB -0.50 -0.13 0.06 -0.04 2.12 1.51 3h68A1 VAL 273 HG13 -0.61 0.03 -0.18 -0.04 0.97 0.17 3h68A1 VAL 273 HG23 -0.30 0.00 -0.19 -0.04 0.95 0.42 3h68A1 ASP 274 H 0.11 0.02 0.04 -0.55 8.40 8.02 3h68A1 ASP 274 HA 0.21 -0.01 0.30 -0.75 4.63 4.37 3h68A1 ASP 274 HB2 0.03 0.31 0.30 -0.04 2.71 3.31 3h68A1 ASP 274 HB3 0.13 0.09 0.07 -0.04 2.70 2.95 3h68A1 ARG 275 H 0.14 0.70 0.27 -0.55 8.46 9.02 3h68A1 ARG 275 HA 0.02 0.04 0.46 -0.75 4.34 4.12 3h68A1 ARG 275 HB2 -0.12 0.18 0.30 -0.04 1.90 2.23 3h68A1 ARG 275 HB3 -0.19 -0.02 0.09 -0.04 1.80 1.64 3h68A1 ARG 275 HG2 -0.25 -0.12 -0.29 -0.04 1.67 0.96 3h68A1 ARG 275 HG3 -0.42 0.00 -0.08 -0.04 1.67 1.13 3h68A1 ARG 275 HD2 -0.02 0.02 0.03 -0.04 3.22 3.21 3h68A1 ARG 275 HD3 0.12 0.00 0.10 -0.04 3.22 3.40 3h68A1 GLY 276 H 0.08 0.64 -0.04 -0.55 8.43 8.56 3h68A1 GLY 276 HA2 -0.03 0.03 0.52 -0.51 4.01 4.03 3h68A1 GLY 276 HA3 0.08 0.28 0.31 -0.51 4.01 4.17 3h68A1 SER 277 H -0.22 0.26 0.13 -0.55 8.46 8.08 3h68A1 SER 277 HA -0.01 0.07 0.57 -0.75 4.49 4.38 3h68A1 SER 277 HB2 -0.51 0.12 -0.04 -0.04 3.95 3.48 3h68A1 SER 277 HB3 -0.27 0.02 0.13 -0.04 3.93 3.78 3h68A1 PHE 278 H 0.01 0.40 -0.14 -0.55 8.34 8.06 3h68A1 PHE 278 HA 0.00 0.19 0.69 -0.75 4.62 4.75 3h68A1 PHE 278 HB2 0.14 -0.12 0.23 -0.04 3.15 3.36 3h68A1 PHE 278 HB3 -0.03 -0.00 0.21 -0.04 3.06 3.20 3h68A1 PHE 278 HD2 0.09 0.02 0.12 -0.04 7.28 7.47 3h68A1 PHE 278 HE2 -0.14 0.07 0.01 -0.04 7.38 7.27 3h68A1 PHE 278 HZ -0.01 0.12 -0.01 -0.04 7.32 7.38 3h68A1 SER 279 H 0.07 0.27 -0.17 -0.55 8.46 8.09 3h68A1 SER 279 HA 0.07 0.08 0.51 -0.75 4.49 4.40 3h68A1 SER 279 HB2 0.25 0.06 0.06 -0.04 3.95 4.28 3h68A1 SER 279 HB3 0.08 -0.02 0.02 -0.04 3.93 3.98 3h68A1 VAL 280 H 0.04 0.17 -0.18 -0.55 8.24 7.73 3h68A1 VAL 280 HA 0.17 0.07 0.37 -0.75 4.13 3.99 3h68A1 VAL 280 HB -0.05 0.05 -0.00 -0.04 2.12 2.08 3h68A1 VAL 280 HG13 0.17 0.03 -0.18 -0.04 0.97 0.94 3h68A1 VAL 280 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 3h68A1 GLU 281 H -0.18 0.08 -0.39 -0.55 8.60 7.57 3h68A1 GLU 281 HA -0.98 0.08 0.35 -0.75 4.29 2.99 3h68A1 GLU 281 HB2 -0.48 0.05 0.10 -0.04 2.09 1.71 3h68A1 GLU 281 HB3 -1.75 0.05 -0.03 -0.04 1.99 0.21 3h68A1 GLU 281 HG2 -0.86 0.14 0.03 -0.04 2.34 1.61 3h68A1 GLU 281 HG3 -1.78 0.01 -0.01 -0.04 2.34 0.52 3h68A1 VAL 282 H 0.02 0.45 -0.08 -0.55 8.24 8.08 3h68A1 VAL 282 HA 0.24 0.08 0.45 -0.75 4.13 4.15 3h68A1 VAL 282 HB 0.05 0.03 0.17 -0.04 2.12 2.33 3h68A1 VAL 282 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3h68A1 VAL 282 HG23 0.19 0.01 -0.14 -0.04 0.95 0.97 3h68A1 ILE 283 H -0.04 0.56 -0.15 -0.55 8.25 8.07 3h68A1 ILE 283 HA -0.32 0.02 0.11 -0.75 4.18 3.24 3h68A1 ILE 283 HB -0.22 -0.05 -0.00 -0.04 1.89 1.58 3h68A1 ILE 283 HG12 0.04 -0.02 -0.08 -0.04 1.49 1.40 3h68A1 ILE 283 HG13 -0.81 0.03 -0.14 -0.04 1.21 0.25 3h68A1 ILE 283 HG23 0.03 0.03 -0.01 -0.04 0.93 0.95 3h68A1 ILE 283 HD13 -0.56 -0.01 -0.05 -0.04 0.88 0.21 3h68A1 LEU 284 H 0.11 0.56 -0.15 -0.55 8.37 8.35 3h68A1 LEU 284 HA 0.26 0.03 0.42 -0.75 4.35 4.31 3h68A1 LEU 284 HB2 0.36 0.12 0.09 -0.04 1.64 2.17 3h68A1 LEU 284 HB3 0.32 -0.05 -0.00 -0.04 1.64 1.88 3h68A1 LEU 284 HG 0.47 0.01 0.02 -0.04 1.64 2.09 3h68A1 LEU 284 HD13 0.41 -0.02 -0.05 -0.04 0.93 1.23 3h68A1 LEU 284 HD23 0.30 -0.01 -0.04 -0.04 0.89 1.10 3h68A1 THR 285 H 0.18 0.45 -0.28 -0.55 8.28 8.08 3h68A1 THR 285 HA 0.09 -0.01 0.39 -0.75 4.39 4.10 3h68A1 THR 285 HB 0.29 0.11 0.16 -0.04 4.32 4.83 3h68A1 THR 285 HG23 0.38 -0.01 -0.13 -0.04 1.22 1.41 3h68A1 LEU 286 H 0.02 0.64 -0.03 -0.55 8.37 8.45 3h68A1 LEU 286 HA 0.18 0.05 0.41 -0.75 4.35 4.23 3h68A1 LEU 286 HB2 -0.33 0.02 0.04 -0.04 1.64 1.32 3h68A1 LEU 286 HB3 -0.11 0.01 -0.08 -0.04 1.64 1.42 3h68A1 LEU 286 HG -0.19 0.17 -0.01 -0.04 1.64 1.57 3h68A1 LEU 286 HD13 -0.62 -0.03 -0.11 -0.04 0.93 0.13 3h68A1 LEU 286 HD23 -0.48 0.00 -0.08 -0.04 0.89 0.29 3h68A1 PHE 287 H 0.04 0.68 -0.14 -0.55 8.34 8.38 3h68A1 PHE 287 HA 0.06 0.06 0.42 -0.75 4.62 4.40 3h68A1 PHE 287 HB2 0.09 0.02 0.11 -0.04 3.15 3.32 3h68A1 PHE 287 HB3 0.03 -0.02 -0.08 -0.04 3.06 2.95 3h68A1 PHE 287 HD2 0.10 -0.03 -0.13 -0.04 7.28 7.19 3h68A1 PHE 287 HE2 0.23 -0.01 -0.10 -0.04 7.38 7.46 3h68A1 PHE 287 HZ 0.51 -0.00 -0.12 -0.04 7.32 7.67 3h68A1 GLY 288 H 0.12 0.68 -0.16 -0.55 8.43 8.53 3h68A1 GLY 288 HA2 -0.04 -0.06 0.39 -0.51 4.01 3.79 3h68A1 GLY 288 HA3 -0.09 0.05 0.28 -0.51 4.01 3.74 3h68A1 PHE 289 H -0.14 0.53 -0.23 -0.55 8.34 7.95 3h68A1 PHE 289 HA -0.30 -0.04 0.36 -0.75 4.62 3.88 3h68A1 PHE 289 HB2 -1.09 0.12 0.09 -0.04 3.15 2.22 3h68A1 PHE 289 HB3 -1.56 -0.00 -0.04 -0.04 3.06 1.41 3h68A1 PHE 289 HD2 -0.18 0.01 -0.08 -0.04 7.28 6.98 3h68A1 PHE 289 HE2 -0.16 -0.02 -0.05 -0.04 7.38 7.10 3h68A1 PHE 289 HZ -0.26 -0.03 -0.05 -0.04 7.32 6.94 3h68A1 LYS 290 H 0.06 0.42 -0.32 -0.55 8.42 8.03 3h68A1 LYS 290 HA 0.33 0.14 0.28 -0.75 4.32 4.31 3h68A1 LYS 290 HB2 0.33 0.04 0.08 -0.04 1.87 2.29 3h68A1 LYS 290 HB3 0.13 0.00 0.05 -0.04 1.79 1.93 3h68A1 LYS 290 HG2 0.32 0.07 -0.01 -0.04 1.46 1.79 3h68A1 LYS 290 HG3 0.21 -0.07 -0.01 -0.04 1.46 1.55 3h68A1 LYS 290 HD2 0.07 -0.07 -0.09 -0.04 1.69 1.56 3h68A1 LYS 290 HD3 0.13 -0.02 0.11 -0.04 1.68 1.86 3h68A1 LYS 290 HE2 0.14 -0.07 0.08 -0.04 2.99 3.09 3h68A1 LYS 290 HE3 0.08 -0.03 0.04 -0.04 2.99 3.03 3h68A1 LEU 291 H -0.00 0.55 -0.16 -0.55 8.37 8.21 3h68A1 LEU 291 HA -0.05 0.05 0.38 -0.75 4.35 3.98 3h68A1 LEU 291 HB2 -0.10 0.10 0.15 -0.04 1.64 1.75 3h68A1 LEU 291 HB3 -0.12 -0.11 0.02 -0.04 1.64 1.40 3h68A1 LEU 291 HG -0.07 0.15 0.01 -0.04 1.64 1.70 3h68A1 LEU 291 HD13 -0.12 -0.02 0.00 -0.04 0.93 0.75 3h68A1 LEU 291 HD23 -0.11 -0.02 -0.18 -0.04 0.89 0.54 3h68A1 LEU 292 H -0.13 0.30 -0.34 -0.55 8.37 7.65 3h68A1 LEU 292 HA -0.26 0.03 0.30 -0.75 4.35 3.67 3h68A1 LEU 292 HB2 -0.29 -0.06 -0.09 -0.04 1.64 1.17 3h68A1 LEU 292 HB3 -0.34 0.07 0.04 -0.04 1.64 1.37 3h68A1 LEU 292 HG -1.65 0.03 -0.22 -0.04 1.64 -0.25 3h68A1 LEU 292 HD13 -0.28 -0.03 -0.10 -0.04 0.93 0.47 3h68A1 LEU 292 HD23 -0.14 -0.02 -0.21 -0.04 0.89 0.48 3h68A1 TYR 293 H 0.01 0.66 -0.25 -0.55 8.29 8.16 3h68A1 TYR 293 HA 0.09 0.13 0.86 -0.75 4.56 4.89 3h68A1 TYR 293 HB2 0.15 0.11 -0.01 -0.04 3.06 3.27 3h68A1 TYR 293 HB3 0.19 -0.11 -0.06 -0.04 2.98 2.96 3h68A1 TYR 293 HD2 0.05 0.05 -0.13 -0.04 7.15 7.07 3h68A1 TYR 293 HE2 0.07 0.00 -0.09 -0.04 6.85 6.79 3h68A1 PRO 294 HA 0.08 0.27 0.37 -0.51 4.44 4.65 3h68A1 PRO 294 HB2 0.02 -0.04 -0.03 -0.04 2.28 2.19 3h68A1 PRO 294 HB3 0.01 0.05 0.11 -0.04 2.02 2.16 3h68A1 PRO 294 HG2 0.03 -0.08 0.05 -0.04 2.03 1.98 3h68A1 PRO 294 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3h68A1 PRO 294 HD2 0.07 0.04 -0.00 -0.04 3.68 3.75 3h68A1 PRO 294 HD3 -0.01 0.34 -0.56 -0.04 3.65 3.38 3h68A1 ASP 295 H 0.07 0.06 -0.32 -0.55 8.40 7.66 3h68A1 ASP 295 HA -0.04 0.22 0.74 -0.75 4.63 4.80 3h68A1 ASP 295 HB2 -0.16 -0.04 0.00 -0.04 2.71 2.47 3h68A1 ASP 295 HB3 -0.29 -0.00 0.12 -0.04 2.70 2.49 3h68A1 HIS 296 H 0.07 0.46 -0.27 -0.55 8.41 8.13 3h68A1 HIS 296 HA 0.09 0.18 0.81 -0.75 4.63 4.96 3h68A1 HIS 296 HB2 0.07 -0.07 -0.10 -0.04 3.26 3.13 3h68A1 HIS 296 HB3 0.03 0.05 0.12 -0.04 3.20 3.35 3h68A1 HIS 296 HD2 0.05 0.02 0.07 -0.04 6.97 7.07 3h68A1 HIS 296 HE1 0.05 -0.06 -0.01 -0.04 7.75 7.69 3h68A1 PHE 297 H -0.13 0.33 -0.05 -0.55 8.34 7.94 3h68A1 PHE 297 HA 0.08 0.14 0.97 -0.75 4.62 5.05 3h68A1 PHE 297 HB2 0.18 -0.06 -0.24 -0.04 3.15 3.00 3h68A1 PHE 297 HB3 0.13 0.08 -0.06 -0.04 3.06 3.17 3h68A1 PHE 297 HD2 0.12 0.02 -0.19 -0.04 7.28 7.19 3h68A1 PHE 297 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.21 3h68A1 PHE 297 HZ -0.04 -0.07 -0.08 -0.04 7.32 7.09 3h68A1 HIS 298 H -0.23 0.50 0.21 -0.55 8.41 8.34 3h68A1 HIS 298 HA 0.11 0.20 0.73 -0.75 4.63 4.92 3h68A1 HIS 298 HB2 0.01 -0.03 0.13 -0.04 3.26 3.34 3h68A1 HIS 298 HB3 0.06 0.00 -0.13 -0.04 3.20 3.09 3h68A1 HIS 298 HD2 0.06 0.04 -0.11 -0.04 6.97 6.92 3h68A1 HIS 298 HE1 0.01 0.06 -0.18 -0.04 7.75 7.59 3h68A1 LEU 299 H 0.22 0.33 0.18 -0.55 8.37 8.55 3h68A1 LEU 299 HA 0.28 0.17 0.99 -0.75 4.35 5.03 3h68A1 LEU 299 HB2 0.24 0.05 0.10 -0.04 1.64 1.99 3h68A1 LEU 299 HB3 0.18 -0.04 -0.03 -0.04 1.64 1.71 3h68A1 LEU 299 HG 0.25 0.04 -0.33 -0.04 1.64 1.56 3h68A1 LEU 299 HD13 0.22 -0.01 -0.20 -0.04 0.93 0.90 3h68A1 LEU 299 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 3h68A1 LEU 300 H 0.33 0.49 0.23 -0.55 8.37 8.87 3h68A1 LEU 300 HA 0.17 0.35 0.83 -0.75 4.35 4.95 3h68A1 LEU 300 HB2 0.10 -0.13 -0.14 -0.04 1.64 1.44 3h68A1 LEU 300 HB3 0.08 0.11 -0.18 -0.04 1.64 1.60 3h68A1 LEU 300 HG 0.14 -0.06 -0.34 -0.04 1.64 1.33 3h68A1 LEU 300 HD13 0.05 0.00 -0.31 -0.04 0.93 0.63 3h68A1 LEU 300 HD23 0.10 0.04 -0.41 -0.04 0.89 0.58 3h68A1 ARG 301 H 0.08 0.83 0.21 -0.55 8.46 9.03 3h68A1 ARG 301 HA -0.05 -0.13 0.50 -0.75 4.34 3.90 3h68A1 ARG 301 HB2 0.06 0.26 0.06 -0.04 1.90 2.23 3h68A1 ARG 301 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.72 3h68A1 ARG 301 HG2 -0.11 0.04 0.05 -0.04 1.67 1.62 3h68A1 ARG 301 HG3 -0.03 -0.14 0.18 -0.04 1.67 1.64 3h68A1 ARG 301 HD2 0.07 0.24 0.09 -0.04 3.22 3.58 3h68A1 ARG 301 HD3 0.02 -0.08 0.01 -0.04 3.22 3.14 3h68A1 GLY 302 H -0.44 -0.04 0.32 -0.55 8.43 7.72 3h68A1 GLY 302 HA2 -0.73 0.37 0.91 -0.51 4.01 4.05 3h68A1 GLY 302 HA3 -0.94 -0.27 0.51 -0.51 4.01 2.80 3h68A1 ASN 303 H -0.74 0.27 0.24 -0.55 8.53 7.75 3h68A1 ASN 303 HA -0.39 0.18 0.34 -0.75 4.76 4.13 3h68A1 ASN 303 HB2 -1.55 -0.04 0.08 -0.04 2.88 1.33 3h68A1 ASN 303 HB3 -1.49 0.30 0.07 -0.04 2.79 1.63 3h68A1 ASN 303 HD21 -0.39 -0.01 0.01 -0.04 7.03 6.60 3h68A1 ASN 303 HD22 -2.00 -0.01 -0.03 -0.04 7.74 5.67 3h68A1 HIS 304 H -0.27 -0.04 -0.19 -0.55 8.41 7.36 3h68A1 HIS 304 HA -0.04 0.17 0.71 -0.75 4.63 4.72 3h68A1 HIS 304 HB2 -0.22 -0.11 0.12 -0.04 3.26 3.02 3h68A1 HIS 304 HB3 -0.06 -0.02 0.03 -0.04 3.20 3.11 3h68A1 HIS 304 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.87 3h68A1 HIS 304 HE1 -0.69 0.01 0.00 -0.04 7.75 7.03 3h68A1 GLU 305 H -0.29 0.33 -0.31 -0.55 8.60 7.78 3h68A1 GLU 305 HA -0.60 0.05 0.69 -0.75 4.29 3.68 3h68A1 GLU 305 HB2 -0.32 0.05 0.27 -0.04 2.09 2.04 3h68A1 GLU 305 HB3 -0.48 0.16 0.24 -0.04 1.99 1.86 3h68A1 GLU 305 HG2 -0.36 0.15 0.06 -0.04 2.34 2.16 3h68A1 GLU 305 HG3 -1.30 0.02 0.01 -0.04 2.34 1.03 3h68A1 THR 306 H 0.13 0.44 -0.47 -0.55 8.28 7.83 3h68A1 THR 306 HA 0.20 0.28 0.76 -0.75 4.39 4.88 3h68A1 THR 306 HB 0.15 -0.10 0.12 -0.04 4.32 4.45 3h68A1 THR 306 HG23 0.07 0.04 -0.21 -0.04 1.22 1.08 3h68A1 ASP 307 H 0.19 0.25 0.14 -0.55 8.40 8.44 3h68A1 ASP 307 HA 0.36 0.06 0.30 -0.75 4.63 4.60 3h68A1 ASP 307 HB2 0.15 -0.01 0.15 -0.04 2.71 2.96 3h68A1 ASP 307 HB3 0.20 0.03 -0.06 -0.04 2.70 2.84 3h68A1 ASN 308 H 0.15 0.18 0.02 -0.55 8.53 8.34 3h68A1 ASN 308 HA 0.11 0.08 0.39 -0.75 4.76 4.60 3h68A1 ASN 308 HB2 0.16 -0.03 0.08 -0.04 2.88 3.05 3h68A1 ASN 308 HB3 0.15 0.07 -0.10 -0.04 2.79 2.87 3h68A1 ASN 308 HD21 0.05 0.04 0.00 -0.04 7.03 7.08 3h68A1 ASN 308 HD22 0.09 0.05 -0.01 -0.04 7.74 7.84 3h68A1 MET 309 H 0.19 0.13 -0.40 -0.55 8.47 7.84 3h68A1 MET 309 HA 0.32 0.12 0.33 -0.75 4.52 4.54 3h68A1 MET 309 HB2 0.09 0.09 0.14 -0.04 2.15 2.42 3h68A1 MET 309 HB3 -0.07 -0.06 0.05 -0.04 2.03 1.91 3h68A1 MET 309 HG2 0.20 -0.09 0.00 -0.04 2.63 2.70 3h68A1 MET 309 HG3 -0.09 0.30 -0.01 -0.04 2.56 2.72 3h68A1 MET 309 HE3 -0.38 -0.01 -0.05 -0.04 2.10 1.62 3h68A1 ASN 310 H 0.28 0.52 -0.02 -0.55 8.53 8.76 3h68A1 ASN 310 HA 0.36 -0.11 0.33 -0.75 4.76 4.58 3h68A1 ASN 310 HB2 0.46 0.16 0.09 -0.04 2.88 3.55 3h68A1 ASN 310 HB3 0.42 -0.25 0.02 -0.04 2.79 2.94 3h68A1 ASN 310 HD21 0.26 0.34 0.15 -0.04 7.03 7.74 3h68A1 ASN 310 HD22 0.38 -0.21 -0.04 -0.04 7.74 7.83 3h68A1 GLN 311 H 0.15 0.57 -0.35 -0.55 8.47 8.29 3h68A1 GLN 311 HA -0.06 -0.05 0.39 -0.75 4.36 3.89 3h68A1 GLN 311 HB2 0.03 0.11 0.03 -0.04 2.15 2.29 3h68A1 GLN 311 HB3 0.00 -0.03 0.08 -0.04 2.02 2.02 3h68A1 GLN 311 HG2 0.15 0.81 0.24 -0.04 2.40 3.56 3h68A1 GLN 311 HG3 0.10 -0.10 -0.10 -0.04 2.39 2.25 3h68A1 GLN 311 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.92 3h68A1 GLN 311 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 3h68A1 ILE 312 H 0.06 0.29 -0.33 -0.55 8.25 7.71 3h68A1 ILE 312 HA -0.12 0.15 0.61 -0.75 4.18 4.07 3h68A1 ILE 312 HB -0.35 0.07 0.20 -0.04 1.89 1.77 3h68A1 ILE 312 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.32 3h68A1 ILE 312 HG13 -0.01 0.22 0.10 -0.04 1.21 1.48 3h68A1 ILE 312 HG23 -0.73 -0.01 -0.09 -0.04 0.93 0.06 3h68A1 ILE 312 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 3h68A1 TYR 313 H 0.20 0.47 0.16 -0.55 8.29 8.57 3h68A1 TYR 313 HA 0.10 0.27 0.59 -0.75 4.56 4.77 3h68A1 TYR 313 HB2 0.29 0.04 0.12 -0.04 3.06 3.47 3h68A1 TYR 313 HB3 0.17 -0.12 0.23 -0.04 2.98 3.21 3h68A1 TYR 313 HD2 0.14 0.04 0.09 -0.04 7.15 7.39 3h68A1 TYR 313 HE2 0.12 0.03 -0.01 -0.04 6.85 6.95 3h68A1 GLY 314 H 0.13 0.29 -0.27 -0.55 8.43 8.03 3h68A1 GLY 314 HA2 0.11 0.17 -0.17 -0.51 4.01 3.60 3h68A1 GLY 314 HA3 0.16 0.16 0.48 -0.51 4.01 4.30 3h68A1 PHE 315 H 0.31 0.17 -0.05 -0.55 8.34 8.22 3h68A1 PHE 315 HA 0.00 0.03 0.27 -0.75 4.62 4.16 3h68A1 PHE 315 HB2 0.12 -0.12 0.07 -0.04 3.15 3.18 3h68A1 PHE 315 HB3 0.19 0.07 0.09 -0.04 3.06 3.37 3h68A1 PHE 315 HD2 0.19 -0.02 -0.08 -0.04 7.28 7.32 3h68A1 PHE 315 HE2 -0.23 0.02 -0.20 -0.04 7.38 6.94 3h68A1 PHE 315 HZ -1.77 0.06 -0.10 -0.04 7.32 5.48 3h68A1 GLU 316 H 0.01 0.47 -0.04 -0.55 8.60 8.49 3h68A1 GLU 316 HA -0.73 0.02 0.35 -0.75 4.29 3.19 3h68A1 GLU 316 HB2 -0.58 -0.05 -0.19 -0.04 2.09 1.23 3h68A1 GLU 316 HB3 -0.25 0.14 -0.01 -0.04 1.99 1.83 3h68A1 GLU 316 HG2 -0.41 0.00 -0.21 -0.04 2.34 1.68 3h68A1 GLU 316 HG3 -1.41 -0.05 -0.01 -0.04 2.34 0.82 3h68A1 GLY 317 H -0.09 0.09 -0.37 -0.55 8.43 7.52 3h68A1 GLY 317 HA2 -0.08 0.03 0.37 -0.51 4.01 3.82 3h68A1 GLY 317 HA3 -0.00 0.39 0.32 -0.51 4.01 4.21 3h68A1 GLU 318 H -0.17 0.52 -0.16 -0.55 8.60 8.24 3h68A1 GLU 318 HA -1.01 0.10 0.42 -0.75 4.29 3.05 3h68A1 GLU 318 HB2 -0.32 0.03 0.06 -0.04 2.09 1.82 3h68A1 GLU 318 HB3 -0.23 -0.02 0.12 -0.04 1.99 1.81 3h68A1 GLU 318 HG2 -0.40 -0.01 -0.16 -0.04 2.34 1.73 3h68A1 GLU 318 HG3 -1.15 0.12 0.03 -0.04 2.34 1.30 3h68A1 VAL 319 H -0.43 0.65 -0.07 -0.55 8.24 7.84 3h68A1 VAL 319 HA -0.10 -0.00 0.40 -0.75 4.13 3.67 3h68A1 VAL 319 HB -0.23 0.10 0.11 -0.04 2.12 2.06 3h68A1 VAL 319 HG13 0.25 0.01 -0.18 -0.04 0.97 1.01 3h68A1 VAL 319 HG23 -0.99 0.03 -0.02 -0.04 0.95 -0.08 3h68A1 LYS 320 H -0.16 0.61 -0.23 -0.55 8.42 8.08 3h68A1 LYS 320 HA 0.00 -0.14 0.04 -0.75 4.32 3.47 3h68A1 LYS 320 HB2 -0.08 0.15 0.09 -0.04 1.87 1.98 3h68A1 LYS 320 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 3h68A1 LYS 320 HG2 -0.01 -0.19 -0.11 -0.04 1.46 1.10 3h68A1 LYS 320 HG3 -0.11 0.08 -0.02 -0.04 1.46 1.37 3h68A1 LYS 320 HD2 -0.12 0.04 -0.12 -0.04 1.69 1.45 3h68A1 LYS 320 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 3h68A1 LYS 320 HE2 -0.01 -0.12 0.02 -0.04 2.99 2.84 3h68A1 LYS 320 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.77 3h68A1 ALA 321 H -0.15 0.35 -0.39 -0.55 8.40 7.67 3h68A1 ALA 321 HA -0.03 0.05 0.40 -0.75 4.34 4.00 3h68A1 ALA 321 HB3 -0.06 0.01 0.11 -0.04 1.41 1.42 3h68A1 LYS 322 H -0.19 0.29 -0.18 -0.55 8.42 7.79 3h68A1 LYS 322 HA -0.21 0.14 0.53 -0.75 4.32 4.02 3h68A1 LYS 322 HB2 -0.31 -0.03 0.07 -0.04 1.87 1.56 3h68A1 LYS 322 HB3 -0.56 -0.08 0.01 -0.04 1.79 1.12 3h68A1 LYS 322 HG2 -0.17 0.04 -0.04 -0.04 1.46 1.24 3h68A1 LYS 322 HG3 -0.27 0.05 -0.04 -0.04 1.46 1.15 3h68A1 LYS 322 HD2 -0.22 -0.11 -0.07 -0.04 1.69 1.25 3h68A1 LYS 322 HD3 -0.16 -0.03 -0.05 -0.04 1.68 1.39 3h68A1 LYS 322 HE2 -0.05 0.09 -0.02 -0.04 2.99 2.96 3h68A1 LYS 322 HE3 -0.28 0.03 -0.00 -0.04 2.99 2.69 3h68A1 TYR 323 H -0.03 0.54 -0.17 -0.55 8.29 8.08 3h68A1 TYR 323 HA 0.01 0.13 0.79 -0.75 4.56 4.73 3h68A1 TYR 323 HB2 0.07 0.06 0.17 -0.04 3.06 3.31 3h68A1 TYR 323 HB3 0.05 -0.15 0.19 -0.04 2.98 3.03 3h68A1 TYR 323 HD2 0.08 -0.03 0.02 -0.04 7.15 7.18 3h68A1 TYR 323 HE2 0.11 -0.03 -0.05 -0.04 6.85 6.84 3h68A1 THR 324 H 0.22 0.06 0.18 -0.55 8.28 8.19 3h68A1 THR 324 HA 0.06 0.39 0.82 -0.75 4.39 4.91 3h68A1 THR 324 HB 0.05 -0.09 0.18 -0.04 4.32 4.42 3h68A1 THR 324 HG23 0.06 0.05 -0.19 -0.04 1.22 1.10 3h68A1 ALA 325 H 0.05 0.28 0.17 -0.55 8.40 8.36 3h68A1 ALA 325 HA 0.11 0.10 0.49 -0.75 4.34 4.28 3h68A1 ALA 325 HB3 0.06 0.04 0.10 -0.04 1.41 1.57 3h68A1 GLN 326 H 0.06 0.10 -0.16 -0.55 8.47 7.94 3h68A1 GLN 326 HA 0.06 0.12 0.39 -0.75 4.36 4.17 3h68A1 GLN 326 HB2 0.03 0.05 0.07 -0.04 2.15 2.26 3h68A1 GLN 326 HB3 0.04 -0.03 0.04 -0.04 2.02 2.02 3h68A1 GLN 326 HG2 0.03 0.01 -0.20 -0.04 2.40 2.20 3h68A1 GLN 326 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 3h68A1 GLN 326 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.93 3h68A1 GLN 326 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3h68A1 MET 327 H 0.09 0.05 -0.23 -0.55 8.47 7.83 3h68A1 MET 327 HA 0.00 0.09 0.45 -0.75 4.52 4.31 3h68A1 MET 327 HB2 0.04 -0.02 0.12 -0.04 2.15 2.26 3h68A1 MET 327 HB3 0.19 0.07 0.11 -0.04 2.03 2.36 3h68A1 MET 327 HG2 -0.16 0.03 -0.03 -0.04 2.63 2.44 3h68A1 MET 327 HG3 0.11 -0.02 -0.14 -0.04 2.56 2.47 3h68A1 MET 327 HE3 -0.46 0.04 0.04 -0.04 2.10 1.67 3h68A1 TYR 328 H 0.22 0.49 -0.18 -0.55 8.29 8.27 3h68A1 TYR 328 HA 0.18 -0.01 0.48 -0.75 4.56 4.46 3h68A1 TYR 328 HB2 -0.05 -0.02 0.07 -0.04 3.06 3.03 3h68A1 TYR 328 HB3 0.02 0.16 0.15 -0.04 2.98 3.27 3h68A1 TYR 328 HD2 -0.11 0.03 -0.09 -0.04 7.15 6.94 3h68A1 TYR 328 HE2 0.17 -0.01 -0.11 -0.04 6.85 6.86 3h68A1 GLU 329 H 0.07 0.48 -0.21 -0.55 8.60 8.40 3h68A1 GLU 329 HA -0.18 0.00 0.36 -0.75 4.29 3.72 3h68A1 GLU 329 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 3h68A1 GLU 329 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 3h68A1 GLU 329 HG2 0.10 0.33 0.05 -0.04 2.34 2.78 3h68A1 GLU 329 HG3 0.06 -0.04 -0.03 -0.04 2.34 2.29 3h68A1 LEU 330 H -0.05 0.36 -0.28 -0.55 8.37 7.85 3h68A1 LEU 330 HA -0.08 0.07 0.42 -0.75 4.35 4.00 3h68A1 LEU 330 HB2 -0.05 0.02 0.09 -0.04 1.64 1.66 3h68A1 LEU 330 HB3 -0.17 0.10 0.16 -0.04 1.64 1.69 3h68A1 LEU 330 HG -0.31 -0.01 -0.23 -0.04 1.64 1.05 3h68A1 LEU 330 HD13 -0.15 -0.00 -0.04 -0.04 0.93 0.70 3h68A1 LEU 330 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.57 3h68A1 PHE 331 H -0.07 0.52 -0.07 -0.55 8.34 8.17 3h68A1 PHE 331 HA -0.19 0.02 0.43 -0.75 4.62 4.13 3h68A1 PHE 331 HB2 -0.20 0.13 0.16 -0.04 3.15 3.20 3h68A1 PHE 331 HB3 -0.29 -0.05 -0.09 -0.04 3.06 2.59 3h68A1 PHE 331 HD2 0.05 0.03 -0.10 -0.04 7.28 7.22 3h68A1 PHE 331 HE2 0.17 -0.02 -0.11 -0.04 7.38 7.38 3h68A1 PHE 331 HZ 0.21 -0.00 -0.06 -0.04 7.32 7.43 3h68A1 SER 332 H -0.33 0.50 -0.29 -0.55 8.46 7.79 3h68A1 SER 332 HA -0.08 -0.03 0.26 -0.75 4.49 3.88 3h68A1 SER 332 HB2 -0.49 -0.03 0.03 -0.04 3.95 3.42 3h68A1 SER 332 HB3 -0.19 0.16 0.10 -0.04 3.93 3.96 3h68A1 GLU 333 H -0.08 0.43 -0.21 -0.55 8.60 8.19 3h68A1 GLU 333 HA 0.01 0.03 0.39 -0.75 4.29 3.97 3h68A1 GLU 333 HB2 -0.01 0.11 0.14 -0.04 2.09 2.28 3h68A1 GLU 333 HB3 0.07 -0.01 -0.02 -0.04 1.99 1.99 3h68A1 GLU 333 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 3h68A1 GLU 333 HG3 -0.03 0.25 0.11 -0.04 2.34 2.63 3h68A1 VAL 334 H -0.03 0.46 -0.15 -0.55 8.24 7.97 3h68A1 VAL 334 HA 0.18 0.07 0.48 -0.75 4.13 4.10 3h68A1 VAL 334 HB 0.05 0.02 0.10 -0.04 2.12 2.25 3h68A1 VAL 334 HG13 -0.22 -0.02 -0.17 -0.04 0.97 0.53 3h68A1 VAL 334 HG23 -0.16 0.07 0.01 -0.04 0.95 0.83 3h68A1 PHE 335 H 0.09 0.60 -0.11 -0.55 8.34 8.37 3h68A1 PHE 335 HA 0.26 -0.05 0.35 -0.75 4.62 4.43 3h68A1 PHE 335 HB2 0.14 0.13 0.06 -0.04 3.15 3.44 3h68A1 PHE 335 HB3 0.14 0.15 0.04 -0.04 3.06 3.35 3h68A1 PHE 335 HD2 0.31 0.01 -0.17 -0.04 7.28 7.40 3h68A1 PHE 335 HE2 0.21 -0.05 -0.09 -0.04 7.38 7.41 3h68A1 PHE 335 HZ -0.47 -0.11 -0.09 -0.04 7.32 6.61 3h68A1 GLU 336 H 0.14 0.27 -0.53 -0.55 8.60 7.93 3h68A1 GLU 336 HA 0.00 0.11 0.41 -0.75 4.29 4.05 3h68A1 GLU 336 HB2 -0.23 0.19 0.02 -0.04 2.09 2.02 3h68A1 GLU 336 HB3 -0.36 -0.17 -0.02 -0.04 1.99 1.40 3h68A1 GLU 336 HG2 -0.02 0.09 -0.13 -0.04 2.34 2.24 3h68A1 GLU 336 HG3 0.04 0.20 0.02 -0.04 2.34 2.55 3h68A1 TRP 337 H 0.23 0.40 -0.41 -0.55 7.97 7.65 3h68A1 TRP 337 HA 0.06 0.12 0.73 -0.75 4.62 4.79 3h68A1 TRP 337 HB2 0.03 0.06 0.09 -0.04 3.23 3.38 3h68A1 TRP 337 HB3 0.03 -0.04 -0.13 -0.04 3.23 3.05 3h68A1 TRP 337 HD1 -0.00 0.04 0.01 -0.04 7.22 7.23 3h68A1 TRP 337 HE1 -0.00 -0.09 -0.03 -0.04 10.20 10.03 3h68A1 TRP 337 HE3 0.03 0.12 0.02 -0.04 7.59 7.72 3h68A1 TRP 337 HZ2 0.01 -0.07 0.01 -0.04 7.44 7.35 3h68A1 TRP 337 HZ3 0.02 0.02 0.07 -0.04 7.13 7.20 3h68A1 TRP 337 HH2 0.01 -0.06 0.05 -0.04 7.19 7.15 3h68A1 LEU 338 H 0.26 0.29 -0.22 -0.55 8.37 8.15 3h68A1 LEU 338 HA 0.24 0.03 0.45 -0.75 4.35 4.32 3h68A1 LEU 338 HB2 0.18 0.12 0.18 -0.04 1.64 2.09 3h68A1 LEU 338 HB3 0.20 -0.05 -0.03 -0.04 1.64 1.73 3h68A1 LEU 338 HG 0.38 0.04 0.03 -0.04 1.64 2.06 3h68A1 LEU 338 HD13 0.31 -0.04 0.02 -0.04 0.93 1.18 3h68A1 LEU 338 HD23 0.38 -0.02 -0.12 -0.04 0.89 1.09 3h68A1 PRO 339 HA 0.13 0.10 0.64 -0.51 4.44 4.81 3h68A1 PRO 339 HB2 0.12 -0.10 0.08 -0.04 2.28 2.34 3h68A1 PRO 339 HB3 0.11 0.23 0.19 -0.04 2.02 2.51 3h68A1 PRO 339 HG2 0.15 -0.08 0.14 -0.04 2.03 2.20 3h68A1 PRO 339 HG3 0.15 0.16 0.13 -0.04 2.03 2.42 3h68A1 PRO 339 HD2 0.19 0.30 0.39 -0.04 3.68 4.52 3h68A1 PRO 339 HD3 0.19 0.13 0.32 -0.04 3.65 4.25 3h68A1 LEU 340 H 0.09 0.48 0.40 -0.55 8.37 8.79 3h68A1 LEU 340 HA 0.05 0.09 0.81 -0.75 4.35 4.54 3h68A1 LEU 340 HB2 0.08 0.04 0.05 -0.04 1.64 1.77 3h68A1 LEU 340 HB3 0.06 -0.10 0.08 -0.04 1.64 1.64 3h68A1 LEU 340 HG 0.07 0.08 0.08 -0.04 1.64 1.82 3h68A1 LEU 340 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 3h68A1 LEU 340 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 3h68A1 ALA 341 H 0.07 0.44 0.32 -0.55 8.40 8.68 3h68A1 ALA 341 HA 0.04 0.24 0.61 -0.75 4.34 4.47 3h68A1 ALA 341 HB3 0.07 -0.03 0.01 -0.04 1.41 1.42 3h68A1 GLN 342 H 0.02 0.58 0.34 -0.55 8.47 8.86 3h68A1 GLN 342 HA 0.00 0.27 0.97 -0.75 4.36 4.84 3h68A1 GLN 342 HB2 -0.01 0.01 -0.19 -0.04 2.15 1.93 3h68A1 GLN 342 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.90 3h68A1 GLN 342 HG2 -0.11 -0.06 -0.32 -0.04 2.40 1.87 3h68A1 GLN 342 HG3 -0.10 0.11 -0.08 -0.04 2.39 2.28 3h68A1 GLN 342 HE21 -1.41 0.04 -0.19 -0.04 6.97 5.36 3h68A1 GLN 342 HE22 -0.46 -0.04 -0.22 -0.04 7.69 6.93 3h68A1 CYS 343 H -0.02 0.69 0.33 -0.55 8.50 8.96 3h68A1 CYS 343 HA -0.03 0.40 1.18 -0.75 4.58 5.38 3h68A1 CYS 343 HB2 0.01 -0.02 -0.07 -0.04 2.97 2.85 3h68A1 CYS 343 HB3 -0.01 -0.03 0.10 -0.04 2.97 2.99 3h68A1 ILE 344 H -0.06 0.66 0.30 -0.55 8.25 8.60 3h68A1 ILE 344 HA -0.05 0.26 0.81 -0.75 4.18 4.45 3h68A1 ILE 344 HB -0.07 -0.04 0.15 -0.04 1.89 1.88 3h68A1 ILE 344 HG12 -0.07 0.06 -0.11 -0.04 1.49 1.32 3h68A1 ILE 344 HG13 -0.06 0.03 -0.15 -0.04 1.21 0.99 3h68A1 ILE 344 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 3h68A1 ILE 344 HD13 -0.09 0.00 -0.29 -0.04 0.88 0.46 3h68A1 ASN 345 H -0.03 0.72 0.36 -0.55 8.53 9.04 3h68A1 ASN 345 HA -0.01 0.02 0.38 -0.75 4.76 4.39 3h68A1 ASN 345 HB2 -0.02 0.11 -0.29 -0.04 2.88 2.64 3h68A1 ASN 345 HB3 -0.01 0.05 0.21 -0.04 2.79 3.00 3h68A1 ASN 345 HD21 -0.00 0.27 0.13 -0.04 7.03 7.39 3h68A1 ASN 345 HD22 -0.00 0.06 0.04 -0.04 7.74 7.79 3h68A1 GLY 346 H -0.02 0.06 -0.49 -0.55 8.43 7.44 3h68A1 GLY 346 HA2 -0.02 -0.04 0.15 -0.51 4.01 3.60 3h68A1 GLY 346 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 3h68A1 LYS 347 H -0.04 0.30 -0.26 -0.55 8.42 7.87 3h68A1 LYS 347 HA -0.02 0.23 1.05 -0.75 4.32 4.82 3h68A1 LYS 347 HB2 -0.02 0.07 -0.00 -0.04 1.87 1.88 3h68A1 LYS 347 HB3 -0.00 -0.11 -0.02 -0.04 1.79 1.62 3h68A1 LYS 347 HG2 -0.00 0.24 -0.21 -0.04 1.46 1.44 3h68A1 LYS 347 HG3 0.01 -0.08 -0.03 -0.04 1.46 1.31 3h68A1 LYS 347 HD2 0.02 -0.15 -0.00 -0.04 1.69 1.52 3h68A1 LYS 347 HD3 -0.00 0.22 0.22 -0.04 1.68 2.07 3h68A1 LYS 347 HE2 -0.00 0.05 0.03 -0.04 2.99 3.03 3h68A1 LYS 347 HE3 0.01 -0.12 -0.01 -0.04 2.99 2.83 3h68A1 VAL 348 H -0.09 0.33 0.24 -0.55 8.24 8.17 3h68A1 VAL 348 HA -0.35 0.33 1.12 -0.75 4.13 4.47 3h68A1 VAL 348 HB -0.18 -0.10 0.15 -0.04 2.12 1.95 3h68A1 VAL 348 HG13 -0.52 0.02 -0.19 -0.04 0.97 0.23 3h68A1 VAL 348 HG23 -0.32 0.02 -0.12 -0.04 0.95 0.49 3h68A1 LEU 349 H -0.10 0.49 0.32 -0.55 8.37 8.54 3h68A1 LEU 349 HA -0.01 0.22 1.06 -0.75 4.35 4.86 3h68A1 LEU 349 HB2 0.09 -0.02 -0.07 -0.04 1.64 1.60 3h68A1 LEU 349 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 3h68A1 LEU 349 HG 0.06 0.05 -0.30 -0.04 1.64 1.41 3h68A1 LEU 349 HD13 0.08 0.03 -0.17 -0.04 0.93 0.82 3h68A1 LEU 349 HD23 0.30 -0.02 -0.18 -0.04 0.89 0.96 3h68A1 ILE 350 H -0.01 0.54 0.34 -0.55 8.25 8.58 3h68A1 ILE 350 HA -0.01 0.39 1.04 -0.75 4.18 4.84 3h68A1 ILE 350 HB -0.01 -0.08 0.11 -0.04 1.89 1.87 3h68A1 ILE 350 HG12 -0.04 0.02 -0.26 -0.04 1.49 1.16 3h68A1 ILE 350 HG13 -0.05 0.03 -0.28 -0.04 1.21 0.86 3h68A1 ILE 350 HG23 0.02 0.01 -0.20 -0.04 0.93 0.71 3h68A1 ILE 350 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 3h68A1 MET 351 H -0.01 0.65 0.35 -0.55 8.47 8.91 3h68A1 MET 351 HA 0.01 0.16 0.57 -0.75 4.52 4.51 3h68A1 MET 351 HB2 -0.04 0.13 0.26 -0.04 2.15 2.46 3h68A1 MET 351 HB3 -0.03 -0.07 -0.09 -0.04 2.03 1.80 3h68A1 MET 351 HG2 -0.11 -0.02 -0.50 -0.04 2.63 1.96 3h68A1 MET 351 HG3 -0.19 0.12 0.01 -0.04 2.56 2.47 3h68A1 MET 351 HE3 -0.12 -0.01 -0.30 -0.04 2.10 1.63 3h68A1 HIS 352 H 0.03 0.28 0.15 -0.55 8.41 8.33 3h68A1 HIS 352 HA -0.07 0.07 0.45 -0.75 4.63 4.33 3h68A1 HIS 352 HB2 -0.15 0.10 0.06 -0.04 3.26 3.22 3h68A1 HIS 352 HB3 -0.22 0.05 0.31 -0.04 3.20 3.30 3h68A1 HIS 352 HD2 -0.62 0.41 0.11 -0.04 6.97 6.82 3h68A1 HIS 352 HE1 -0.04 -0.10 0.05 -0.04 7.75 7.62 3h68A1 GLY 353 H -0.13 0.59 0.17 -0.55 8.43 8.51 3h68A1 GLY 353 HA2 -0.48 0.06 0.21 -0.51 4.01 3.30 3h68A1 GLY 353 HA3 -0.30 -0.13 -0.11 -0.51 4.01 2.97 3h68A1 GLY 354 H -0.18 0.32 0.13 -0.55 8.43 8.15 3h68A1 GLY 354 HA2 -0.13 0.03 0.16 -0.51 4.01 3.55 3h68A1 GLY 354 HA3 0.06 0.02 0.25 -0.51 4.01 3.83 3h68A1 LEU 355 H -1.37 0.07 -0.11 -0.55 8.37 6.42 3h68A1 LEU 355 HA -1.24 0.18 0.43 -0.75 4.35 2.96 3h68A1 LEU 355 HB2 -1.41 0.00 -0.06 -0.04 1.64 0.12 3h68A1 LEU 355 HB3 -0.71 -0.12 0.08 -0.04 1.64 0.84 3h68A1 LEU 355 HG -0.76 -0.01 -0.15 -0.04 1.64 0.67 3h68A1 LEU 355 HD13 -0.33 0.01 -0.12 -0.04 0.93 0.45 3h68A1 LEU 355 HD23 -1.24 0.03 -0.20 -0.04 0.89 -0.55 3h68A1 PHE 356 H -0.29 0.14 0.04 -0.55 8.34 7.67 3h68A1 PHE 356 HA -0.08 0.15 0.29 -0.75 4.62 4.22 3h68A1 PHE 356 HB2 -0.06 0.14 0.06 -0.04 3.15 3.25 3h68A1 PHE 356 HB3 -0.02 -0.12 0.02 -0.04 3.06 2.90 3h68A1 PHE 356 HD2 -0.13 -0.06 -0.05 -0.04 7.28 7.00 3h68A1 PHE 356 HE2 -0.10 0.07 -0.10 -0.04 7.38 7.21 3h68A1 PHE 356 HZ -0.01 0.07 -0.12 -0.04 7.32 7.22 3h68A1 SER 357 H 0.17 0.11 0.07 -0.55 8.46 8.26 3h68A1 SER 357 HA 0.09 0.15 0.44 -0.75 4.49 4.41 3h68A1 SER 357 HB2 0.06 0.05 0.04 -0.04 3.95 4.07 3h68A1 SER 357 HB3 0.08 -0.02 0.03 -0.04 3.93 3.98 3h68A1 GLU 358 H 0.15 0.07 -0.35 -0.55 8.60 7.92 3h68A1 GLU 358 HA 0.06 0.15 0.69 -0.75 4.29 4.43 3h68A1 GLU 358 HB2 0.03 0.07 -0.16 -0.04 2.09 1.98 3h68A1 GLU 358 HB3 0.03 0.06 0.03 -0.04 1.99 2.06 3h68A1 GLU 358 HG2 0.03 0.07 -0.10 -0.04 2.34 2.30 3h68A1 GLU 358 HG3 0.06 -0.06 -0.43 -0.04 2.34 1.87 3h68A1 ASP 359 H 0.05 0.13 0.09 -0.55 8.40 8.12 3h68A1 ASP 359 HA 0.10 0.08 0.55 -0.75 4.63 4.61 3h68A1 ASP 359 HB2 0.04 0.01 0.06 -0.04 2.71 2.78 3h68A1 ASP 359 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 3h68A1 GLY 360 H 0.08 0.17 0.12 -0.55 8.43 8.25 3h68A1 GLY 360 HA2 0.00 0.06 0.22 -0.51 4.01 3.78 3h68A1 GLY 360 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 3h68A1 VAL 361 H 0.02 0.07 -0.19 -0.55 8.24 7.58 3h68A1 VAL 361 HA -0.15 0.05 0.50 -0.75 4.13 3.78 3h68A1 VAL 361 HB -0.32 -0.02 0.03 -0.04 2.12 1.77 3h68A1 VAL 361 HG13 -0.84 0.01 -0.15 -0.04 0.97 -0.05 3h68A1 VAL 361 HG23 -0.45 0.02 -0.11 -0.04 0.95 0.37 3h68A1 THR 362 H -0.10 0.07 0.17 -0.55 8.28 7.87 3h68A1 THR 362 HA -0.16 0.37 1.00 -0.75 4.39 4.84 3h68A1 THR 362 HB -0.08 -0.02 0.11 -0.04 4.32 4.29 3h68A1 THR 362 HG23 -0.08 0.09 -0.10 -0.04 1.22 1.09 3h68A1 LEU 363 H -0.10 0.29 0.11 -0.55 8.37 8.12 3h68A1 LEU 363 HA 0.05 0.10 0.39 -0.75 4.35 4.13 3h68A1 LEU 363 HB2 -0.03 0.01 0.11 -0.04 1.64 1.69 3h68A1 LEU 363 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 3h68A1 LEU 363 HG -0.09 -0.01 0.05 -0.04 1.64 1.54 3h68A1 LEU 363 HD13 -0.03 0.04 -0.02 -0.04 0.93 0.88 3h68A1 LEU 363 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.83 3h68A1 ASP 364 H -0.03 0.12 -0.15 -0.55 8.40 7.79 3h68A1 ASP 364 HA -0.00 0.12 0.37 -0.75 4.63 4.36 3h68A1 ASP 364 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 3h68A1 ASP 364 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 3h68A1 ASP 365 H -0.04 0.02 -0.29 -0.55 8.40 7.55 3h68A1 ASP 365 HA -0.02 0.08 0.46 -0.75 4.63 4.39 3h68A1 ASP 365 HB2 -0.10 0.18 0.12 -0.04 2.71 2.87 3h68A1 ASP 365 HB3 -0.10 0.01 -0.05 -0.04 2.70 2.52 3h68A1 ILE 366 H 0.01 0.38 -0.26 -0.55 8.25 7.83 3h68A1 ILE 366 HA 0.05 0.02 0.45 -0.75 4.18 3.95 3h68A1 ILE 366 HB 0.08 0.10 0.08 -0.04 1.89 2.11 3h68A1 ILE 366 HG12 0.19 -0.04 -0.11 -0.04 1.49 1.49 3h68A1 ILE 366 HG13 0.05 0.07 -0.06 -0.04 1.21 1.22 3h68A1 ILE 366 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.79 3h68A1 ILE 366 HD13 0.34 -0.01 -0.16 -0.04 0.88 1.00 3h68A1 ARG 367 H 0.03 0.52 -0.02 -0.55 8.46 8.43 3h68A1 ARG 367 HA 0.05 -0.13 0.43 -0.75 4.34 3.94 3h68A1 ARG 367 HB2 0.02 0.01 0.14 -0.04 1.90 2.03 3h68A1 ARG 367 HB3 0.02 0.11 0.10 -0.04 1.80 1.99 3h68A1 ARG 367 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 3h68A1 ARG 367 HG3 0.04 -0.06 0.16 -0.04 1.67 1.76 3h68A1 ARG 367 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 3h68A1 ARG 367 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 3h68A1 LYS 368 H 0.02 0.24 -0.58 -0.55 8.42 7.55 3h68A1 LYS 368 HA 0.03 0.11 0.43 -0.75 4.32 4.14 3h68A1 LYS 368 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 3h68A1 LYS 368 HB3 0.01 -0.08 0.10 -0.04 1.79 1.79 3h68A1 LYS 368 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.39 3h68A1 LYS 368 HG3 0.01 0.09 -0.02 -0.04 1.46 1.50 3h68A1 LYS 368 HD2 -0.00 -0.04 -0.12 -0.04 1.69 1.48 3h68A1 LYS 368 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.59 3h68A1 LYS 368 HE2 -0.00 -0.07 -0.07 -0.04 2.99 2.81 3h68A1 LYS 368 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 3h68A1 ILE 369 H 0.04 0.40 -0.33 -0.55 8.25 7.81 3h68A1 ILE 369 HA 0.02 -0.07 0.40 -0.75 4.18 3.77 3h68A1 ILE 369 HB 0.05 0.15 0.13 -0.04 1.89 2.18 3h68A1 ILE 369 HG12 0.03 -0.13 0.00 -0.04 1.49 1.36 3h68A1 ILE 369 HG13 0.03 0.29 0.11 -0.04 1.21 1.59 3h68A1 ILE 369 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.66 3h68A1 ILE 369 HD13 0.09 -0.04 -0.09 -0.04 0.88 0.80 3h68A1 GLU 370 H 0.02 0.07 0.20 -0.55 8.60 8.34 3h68A1 GLU 370 HA 0.03 0.15 0.80 -0.75 4.29 4.51 3h68A1 GLU 370 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 3h68A1 GLU 370 HB3 0.00 -0.06 0.22 -0.04 1.99 2.11 3h68A1 GLU 370 HG2 -0.05 -0.01 -0.21 -0.04 2.34 2.03 3h68A1 GLU 370 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 3h68A1 ARG 371 H -0.02 0.25 0.14 -0.55 8.46 8.27 3h68A1 ARG 371 HA -0.03 0.03 0.22 -0.75 4.34 3.80 3h68A1 ARG 371 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 3h68A1 ARG 371 HB3 0.03 0.03 -0.00 -0.04 1.80 1.82 3h68A1 ARG 371 HG2 0.03 -0.09 0.02 -0.04 1.67 1.59 3h68A1 ARG 371 HG3 -0.08 0.25 -0.28 -0.04 1.67 1.53 3h68A1 ARG 371 HD2 0.10 0.20 -0.03 -0.04 3.22 3.44 3h68A1 ARG 371 HD3 0.11 -0.19 0.04 -0.04 3.22 3.15 3h68A1 ASN 372 H -0.30 -0.04 -0.15 -0.55 8.53 7.50 3h68A1 ASN 372 HA -0.60 0.52 0.53 -0.75 4.76 4.45 3h68A1 ASN 372 HB2 -1.17 -0.05 0.05 -0.04 2.88 1.67 3h68A1 ASN 372 HB3 -2.37 0.09 0.04 -0.04 2.79 0.50 3h68A1 ASN 372 HD21 -0.03 -0.05 0.04 -0.04 7.03 6.95 3h68A1 ASN 372 HD22 -0.23 -0.01 0.05 -0.04 7.74 7.51 3h68A1 ARG 373 H -0.16 0.75 0.38 -0.55 8.46 8.87 3h68A1 ARG 373 HA -0.08 -0.02 0.58 -0.75 4.34 4.06 3h68A1 ARG 373 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.82 3h68A1 ARG 373 HB3 -0.07 0.06 -0.30 -0.04 1.80 1.45 3h68A1 ARG 373 HG2 -0.07 -0.03 -0.54 -0.04 1.67 0.99 3h68A1 ARG 373 HG3 -0.02 0.00 -0.52 -0.04 1.67 1.09 3h68A1 ARG 373 HD2 -0.02 -0.03 -0.10 -0.04 3.22 3.02 3h68A1 ARG 373 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.05 3h68A1 GLN 374 H 0.01 0.05 0.13 -0.55 8.47 8.11 3h68A1 GLN 374 HA 0.06 0.17 0.85 -0.75 4.36 4.68 3h68A1 GLN 374 HB2 0.05 0.01 0.10 -0.04 2.15 2.26 3h68A1 GLN 374 HB3 0.08 -0.03 0.13 -0.04 2.02 2.15 3h68A1 GLN 374 HG2 0.04 0.01 0.06 -0.04 2.40 2.47 3h68A1 GLN 374 HG3 0.07 -0.04 0.07 -0.04 2.39 2.44 3h68A1 GLN 374 HE21 0.12 0.05 -0.01 -0.04 6.97 7.08 3h68A1 GLN 374 HE22 0.05 0.05 -0.13 -0.04 7.69 7.61 3h68A1 PRO 375 HA 0.05 0.11 0.25 -0.51 4.44 4.34 3h68A1 PRO 375 HB2 0.14 0.10 -0.13 -0.04 2.28 2.35 3h68A1 PRO 375 HB3 0.12 0.07 -0.05 -0.04 2.02 2.12 3h68A1 PRO 375 HG2 0.19 -0.04 0.00 -0.04 2.03 2.14 3h68A1 PRO 375 HG3 0.20 0.06 0.01 -0.04 2.03 2.26 3h68A1 PRO 375 HD2 0.11 -0.12 0.21 -0.04 3.68 3.84 3h68A1 PRO 375 HD3 0.09 0.27 0.21 -0.04 3.65 4.17 3h68A1 PRO 376 HA 0.02 0.08 0.53 -0.51 4.44 4.56 3h68A1 PRO 376 HB2 0.02 -0.02 0.15 -0.04 2.28 2.39 3h68A1 PRO 376 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 3h68A1 PRO 376 HG2 0.05 -0.09 -0.01 -0.04 2.03 1.94 3h68A1 PRO 376 HG3 0.04 -0.00 0.09 -0.04 2.03 2.11 3h68A1 PRO 376 HD2 0.06 0.05 0.12 -0.04 3.68 3.86 3h68A1 PRO 376 HD3 0.03 0.24 0.13 -0.04 3.65 4.01 3h68A1 ASP 377 H -0.01 0.13 0.16 -0.55 8.40 8.14 3h68A1 ASP 377 HA -0.08 0.14 0.42 -0.75 4.63 4.36 3h68A1 ASP 377 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.69 3h68A1 ASP 377 HB3 -0.06 0.03 0.13 -0.04 2.70 2.76 3h68A1 SER 378 H 0.00 0.17 -0.33 -0.55 8.46 7.76 3h68A1 SER 378 HA 0.00 0.09 0.52 -0.75 4.49 4.35 3h68A1 SER 378 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 3h68A1 SER 378 HB3 -0.01 0.10 -0.22 -0.04 3.93 3.76 3h68A1 GLY 379 H 0.05 0.10 0.10 -0.55 8.43 8.14 3h68A1 GLY 379 HA2 0.06 0.07 0.31 -0.51 4.01 3.94 3h68A1 GLY 379 HA3 0.05 0.26 0.76 -0.51 4.01 4.58 3h68A1 PRO 380 HA 0.43 0.00 0.27 -0.51 4.44 4.63 3h68A1 PRO 380 HB2 0.08 0.13 -0.03 -0.04 2.28 2.42 3h68A1 PRO 380 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.98 3h68A1 PRO 380 HG2 -0.06 0.12 0.03 -0.04 2.03 2.08 3h68A1 PRO 380 HG3 -0.05 -0.01 0.02 -0.04 2.03 1.96 3h68A1 PRO 380 HD2 0.04 0.18 0.18 -0.04 3.68 4.04 3h68A1 PRO 380 HD3 0.04 0.09 0.20 -0.04 3.65 3.93 3h68A1 MET 381 H 0.10 0.16 -0.13 -0.55 8.47 8.05 3h68A1 MET 381 HA 0.12 0.13 0.53 -0.75 4.52 4.54 3h68A1 MET 381 HB2 0.06 0.03 0.05 -0.04 2.15 2.25 3h68A1 MET 381 HB3 0.07 -0.03 0.05 -0.04 2.03 2.08 3h68A1 MET 381 HG2 0.08 -0.03 -0.23 -0.04 2.63 2.41 3h68A1 MET 381 HG3 0.06 0.04 0.03 -0.04 2.56 2.65 3h68A1 MET 381 HE3 0.02 0.06 -0.03 -0.04 2.10 2.11 3h68A1 CYS 382 H 0.10 0.10 -0.47 -0.55 8.50 7.68 3h68A1 CYS 382 HA 0.22 0.11 0.28 -0.75 4.58 4.44 3h68A1 CYS 382 HB2 0.06 0.28 -0.22 -0.04 2.97 3.05 3h68A1 CYS 382 HB3 0.08 -0.01 -0.21 -0.04 2.97 2.78 3h68A1 ASP 383 H 0.13 0.44 -0.13 -0.55 8.40 8.29 3h68A1 ASP 383 HA 0.08 -0.06 0.26 -0.75 4.63 4.15 3h68A1 ASP 383 HB2 0.06 0.06 0.02 -0.04 2.71 2.81 3h68A1 ASP 383 HB3 -0.26 0.38 -0.14 -0.04 2.70 2.64 3h68A1 LEU 384 H 0.02 0.56 -0.16 -0.55 8.37 8.25 3h68A1 LEU 384 HA -0.25 0.21 0.46 -0.75 4.35 4.02 3h68A1 LEU 384 HB2 0.05 0.12 0.15 -0.04 1.64 1.91 3h68A1 LEU 384 HB3 -0.01 0.06 0.09 -0.04 1.64 1.73 3h68A1 LEU 384 HG 0.09 -0.05 0.03 -0.04 1.64 1.67 3h68A1 LEU 384 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 3h68A1 LEU 384 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.87 3h68A1 LEU 385 H 0.04 0.38 -0.42 -0.55 8.37 7.82 3h68A1 LEU 385 HA -0.14 0.02 0.58 -0.75 4.35 4.05 3h68A1 LEU 385 HB2 0.08 0.13 0.02 -0.04 1.64 1.82 3h68A1 LEU 385 HB3 -0.34 -0.20 -0.08 -0.04 1.64 0.98 3h68A1 LEU 385 HG 0.02 0.16 -0.01 -0.04 1.64 1.76 3h68A1 LEU 385 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 3h68A1 LEU 385 HD23 -0.10 -0.06 -0.26 -0.04 0.89 0.44 3h68A1 TRP 386 H 0.09 0.25 -0.14 -0.55 7.97 7.62 3h68A1 TRP 386 HA -0.19 0.19 1.03 -0.75 4.62 4.90 3h68A1 TRP 386 HB2 0.00 0.13 -0.12 -0.04 3.23 3.20 3h68A1 TRP 386 HB3 0.07 -0.04 -0.23 -0.04 3.23 2.99 3h68A1 TRP 386 HD1 -0.01 0.11 -0.08 -0.04 7.22 7.20 3h68A1 TRP 386 HE1 -0.00 -0.00 -0.06 -0.04 10.20 10.10 3h68A1 TRP 386 HE3 0.17 0.02 0.00 -0.04 7.59 7.74 3h68A1 TRP 386 HZ2 -0.01 -0.04 -0.04 -0.04 7.44 7.31 3h68A1 TRP 386 HZ3 0.07 -0.01 -0.00 -0.04 7.13 7.14 3h68A1 TRP 386 HH2 0.00 -0.03 -0.04 -0.04 7.19 7.08 3h68A1 SER 387 H 0.07 0.42 0.11 -0.55 8.46 8.51 3h68A1 SER 387 HA 0.22 0.10 0.49 -0.75 4.49 4.54 3h68A1 SER 387 HB2 0.29 0.03 0.01 -0.04 3.95 4.23 3h68A1 SER 387 HB3 0.07 -0.19 0.08 -0.04 3.93 3.85 3h68A1 ASP 388 H 0.17 0.40 0.35 -0.55 8.40 8.77 3h68A1 ASP 388 HA 0.07 0.33 0.81 -0.75 4.63 5.10 3h68A1 ASP 388 HB2 -0.01 -0.16 0.05 -0.04 2.71 2.55 3h68A1 ASP 388 HB3 -0.08 0.10 0.04 -0.04 2.70 2.71 3h68A1 PRO 389 HA -1.50 0.18 0.70 -0.51 4.44 3.31 3h68A1 PRO 389 HB2 -0.58 -0.02 -0.08 -0.04 2.28 1.56 3h68A1 PRO 389 HB3 -0.67 -0.00 0.03 -0.04 2.02 1.34 3h68A1 PRO 389 HG2 -0.25 -0.02 -0.01 -0.04 2.03 1.71 3h68A1 PRO 389 HG3 -0.23 0.07 -0.05 -0.04 2.03 1.78 3h68A1 PRO 389 HD2 -0.13 0.13 0.21 -0.04 3.68 3.84 3h68A1 PRO 389 HD3 -0.09 0.25 0.10 -0.04 3.65 3.88 3h68A1 GLN 390 H -0.18 0.70 0.20 -0.55 8.47 8.64 3h68A1 GLN 390 HA -0.09 0.19 0.65 -0.75 4.36 4.36 3h68A1 GLN 390 HB2 -0.04 -0.06 -0.01 -0.04 2.15 2.00 3h68A1 GLN 390 HB3 -0.07 0.02 -0.13 -0.04 2.02 1.80 3h68A1 GLN 390 HG2 -0.07 -0.08 -0.64 -0.04 2.40 1.58 3h68A1 GLN 390 HG3 -0.03 0.12 -0.41 -0.04 2.39 2.03 3h68A1 GLN 390 HE21 0.01 -0.03 -0.50 -0.04 6.97 6.40 3h68A1 GLN 390 HE22 -0.00 0.25 -0.52 -0.04 7.69 7.38 3h68A1 PRO 391 HA 0.08 0.04 0.49 -0.51 4.44 4.53 3h68A1 PRO 391 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 3h68A1 PRO 391 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 3h68A1 PRO 391 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 3h68A1 PRO 391 HG3 -0.03 0.07 0.06 -0.04 2.03 2.09 3h68A1 PRO 391 HD2 -0.03 0.10 0.18 -0.04 3.68 3.88 3h68A1 PRO 391 HD3 -0.05 0.19 0.12 -0.04 3.65 3.87 3h68A1 GLN 392 H -0.01 0.09 -0.20 -0.55 8.47 7.80 3h68A1 GLN 392 HA -0.02 0.14 0.70 -0.75 4.36 4.43 3h68A1 GLN 392 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 3h68A1 GLN 392 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 3h68A1 GLN 392 HG2 -0.01 0.09 -0.34 -0.04 2.40 2.09 3h68A1 GLN 392 HG3 -0.01 0.03 -0.08 -0.04 2.39 2.30 3h68A1 GLN 392 HE21 -0.01 0.00 -0.07 -0.04 6.97 6.85 3h68A1 GLN 392 HE22 -0.01 0.04 -0.10 -0.04 7.69 7.58 3h68A1 ASN 393 H -0.02 0.11 0.17 -0.55 8.53 8.25 3h68A1 ASN 393 HA -0.04 -0.14 0.56 -0.75 4.76 4.38 3h68A1 ASN 393 HB2 -0.01 0.04 0.14 -0.04 2.88 3.01 3h68A1 ASN 393 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 3h68A1 ASN 393 HD21 -0.01 0.05 0.04 -0.04 7.03 7.07 3h68A1 ASN 393 HD22 -0.01 0.03 0.06 -0.04 7.74 7.78 3h68A1 GLY 394 H 0.01 -0.06 0.25 -0.55 8.43 8.08 3h68A1 GLY 394 HA2 0.03 0.00 0.28 -0.51 4.01 3.81 3h68A1 GLY 394 HA3 0.02 0.26 0.80 -0.51 4.01 4.57 3h68A1 ARG 395 H 0.04 0.22 0.21 -0.55 8.46 8.37 3h68A1 ARG 395 HA 0.07 0.28 0.65 -0.75 4.34 4.58 3h68A1 ARG 395 HB2 0.06 -0.05 0.04 -0.04 1.90 1.90 3h68A1 ARG 395 HB3 0.08 0.08 0.06 -0.04 1.80 1.97 3h68A1 ARG 395 HG2 0.14 0.04 0.09 -0.04 1.67 1.90 3h68A1 ARG 395 HG3 0.09 -0.18 -0.28 -0.04 1.67 1.25 3h68A1 ARG 395 HD2 0.07 -0.04 -0.08 -0.04 3.22 3.13 3h68A1 ARG 395 HD3 0.08 0.02 -0.03 -0.04 3.22 3.25 3h68A1 SER 396 H 0.05 0.59 0.25 -0.55 8.46 8.80 3h68A1 SER 396 HA 0.02 0.18 1.00 -0.75 4.49 4.94 3h68A1 SER 396 HB2 0.01 -0.06 -0.02 -0.04 3.95 3.84 3h68A1 SER 396 HB3 0.01 0.11 0.00 -0.04 3.93 4.01 3h68A1 ILE 397 H 0.02 0.12 0.12 -0.55 8.25 7.96 3h68A1 ILE 397 HA 0.02 0.09 0.62 -0.75 4.18 4.16 3h68A1 ILE 397 HB 0.01 -0.03 0.08 -0.04 1.89 1.90 3h68A1 ILE 397 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 3h68A1 ILE 397 HG13 0.01 -0.07 0.07 -0.04 1.21 1.19 3h68A1 ILE 397 HG23 -0.00 0.04 -0.17 -0.04 0.93 0.76 3h68A1 ILE 397 HD13 0.00 0.00 0.02 -0.04 0.88 0.87 3h68A1 SER 398 H 0.02 0.39 0.15 -0.55 8.46 8.47 3h68A1 SER 398 HA 0.03 0.05 0.31 -0.75 4.49 4.13 3h68A1 SER 398 HB2 0.07 -0.02 -0.34 -0.04 3.95 3.63 3h68A1 SER 398 HB3 0.03 0.15 -0.16 -0.04 3.93 3.92 3h68A1 LYS 399 H 0.01 0.17 0.13 -0.55 8.42 8.19 3h68A1 LYS 399 HA 0.00 0.11 0.47 -0.75 4.32 4.14 3h68A1 LYS 399 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 3h68A1 LYS 399 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 3h68A1 LYS 399 HG2 -0.00 0.01 0.04 -0.04 1.46 1.46 3h68A1 LYS 399 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 3h68A1 LYS 399 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 3h68A1 LYS 399 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 3h68A1 LYS 399 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3h68A1 LYS 399 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h68A1 ARG 400 H 0.05 0.06 -0.31 -0.55 8.46 7.70 3h68A1 ARG 400 HA 0.06 0.11 0.47 -0.75 4.34 4.22 3h68A1 ARG 400 HB2 0.13 0.06 0.00 -0.04 1.90 2.06 3h68A1 ARG 400 HB3 0.19 0.01 0.07 -0.04 1.80 2.03 3h68A1 ARG 400 HG2 0.14 -0.01 0.01 -0.04 1.67 1.77 3h68A1 ARG 400 HG3 0.10 -0.11 0.01 -0.04 1.67 1.62 3h68A1 ARG 400 HD2 0.44 0.13 0.02 -0.04 3.22 3.76 3h68A1 ARG 400 HD3 0.61 -0.05 0.02 -0.04 3.22 3.77 3h68A1 GLY 401 H -0.02 0.34 -0.52 -0.55 8.43 7.69 3h68A1 GLY 401 HA2 -0.05 0.02 0.22 -0.51 4.01 3.69 3h68A1 GLY 401 HA3 -0.08 0.12 0.55 -0.51 4.01 4.10 3h68A1 VAL 402 H -0.12 0.13 -0.28 -0.55 8.24 7.42 3h68A1 VAL 402 HA -0.19 0.16 0.76 -0.75 4.13 4.11 3h68A1 VAL 402 HB -0.61 0.06 -0.14 -0.04 2.12 1.39 3h68A1 VAL 402 HG13 -1.06 0.02 -0.22 -0.04 0.97 -0.33 3h68A1 VAL 402 HG23 -0.71 0.01 -0.21 -0.04 0.95 -0.00 3h68A1 SER 403 H -0.07 0.15 0.08 -0.55 8.46 8.08 3h68A1 SER 403 HA 0.04 -0.06 0.26 -0.75 4.49 3.97 3h68A1 SER 403 HB2 0.12 0.00 -0.32 -0.04 3.95 3.71 3h68A1 SER 403 HB3 0.17 0.28 -0.28 -0.04 3.93 4.06 3h68A1 CYS 404 H 0.11 0.18 0.15 -0.55 8.50 8.39 3h68A1 CYS 404 HA 0.06 0.14 0.99 -0.75 4.58 5.02 3h68A1 CYS 404 HB2 0.08 0.16 0.10 -0.04 2.97 3.26 3h68A1 CYS 404 HB3 0.07 -0.08 -0.20 -0.04 2.97 2.72 3h68A1 GLN 405 H 0.06 0.58 0.23 -0.55 8.47 8.79 3h68A1 GLN 405 HA 0.02 0.48 0.87 -0.75 4.36 4.98 3h68A1 GLN 405 HB2 -0.00 -0.13 -0.01 -0.04 2.15 1.97 3h68A1 GLN 405 HB3 -0.07 0.08 -0.16 -0.04 2.02 1.83 3h68A1 GLN 405 HG2 -0.01 0.09 -0.06 -0.04 2.40 2.38 3h68A1 GLN 405 HG3 0.03 -0.09 -0.19 -0.04 2.39 2.09 3h68A1 GLN 405 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.84 3h68A1 GLN 405 HE22 -0.05 0.07 -0.09 -0.04 7.69 7.59 3h68A1 PHE 406 H -0.38 0.54 0.27 -0.55 8.34 8.21 3h68A1 PHE 406 HA 0.03 0.20 1.04 -0.75 4.62 5.14 3h68A1 PHE 406 HB2 0.03 -0.06 -0.03 -0.04 3.15 3.05 3h68A1 PHE 406 HB3 0.01 0.05 -0.24 -0.04 3.06 2.85 3h68A1 PHE 406 HD2 0.06 0.05 -0.27 -0.04 7.28 7.07 3h68A1 PHE 406 HE2 0.02 0.10 -0.32 -0.04 7.38 7.14 3h68A1 PHE 406 HZ -0.07 0.17 -0.12 -0.04 7.32 7.26 3h68A1 GLY 407 H 0.11 0.44 0.33 -0.55 8.43 8.76 3h68A1 GLY 407 HA2 -0.09 0.40 0.46 -0.51 4.01 4.27 3h68A1 GLY 407 HA3 -0.05 0.03 0.42 -0.51 4.01 3.90 3h68A1 PRO 408 HA -0.88 0.11 0.43 -0.51 4.44 3.59 3h68A1 PRO 408 HB2 -0.12 0.03 -0.03 -0.04 2.28 2.12 3h68A1 PRO 408 HB3 -0.18 0.02 0.13 -0.04 2.02 1.94 3h68A1 PRO 408 HG2 -0.09 0.04 0.07 -0.04 2.03 2.00 3h68A1 PRO 408 HG3 -0.12 0.05 0.13 -0.04 2.03 2.05 3h68A1 PRO 408 HD2 -0.12 0.02 -0.41 -0.04 3.68 3.12 3h68A1 PRO 408 HD3 -0.21 0.44 -0.02 -0.04 3.65 3.82 3h68A1 ASP 409 H -0.08 0.08 -0.18 -0.55 8.40 7.67 3h68A1 ASP 409 HA 0.00 0.15 0.51 -0.75 4.63 4.54 3h68A1 ASP 409 HB2 0.02 0.07 0.02 -0.04 2.71 2.78 3h68A1 ASP 409 HB3 -0.00 0.06 0.10 -0.04 2.70 2.82 3h68A1 VAL 410 H 0.04 0.12 -0.27 -0.55 8.24 7.59 3h68A1 VAL 410 HA 0.09 0.03 0.35 -0.75 4.13 3.84 3h68A1 VAL 410 HB 0.25 0.23 0.08 -0.04 2.12 2.64 3h68A1 VAL 410 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3h68A1 VAL 410 HG23 0.12 -0.02 0.02 -0.04 0.95 1.03 3h68A1 THR 411 H 0.13 0.37 -0.22 -0.55 8.28 8.02 3h68A1 THR 411 HA 0.16 0.01 0.24 -0.75 4.39 4.04 3h68A1 THR 411 HB 0.24 0.06 0.08 -0.04 4.32 4.66 3h68A1 THR 411 HG23 0.26 0.01 -0.16 -0.04 1.22 1.28 3h68A1 LYS 412 H 0.08 0.54 -0.10 -0.55 8.42 8.39 3h68A1 LYS 412 HA 0.10 0.08 0.37 -0.75 4.32 4.12 3h68A1 LYS 412 HB2 0.05 0.05 0.14 -0.04 1.87 2.08 3h68A1 LYS 412 HB3 0.05 -0.00 0.18 -0.04 1.79 1.97 3h68A1 LYS 412 HG2 0.04 -0.02 -0.13 -0.04 1.46 1.31 3h68A1 LYS 412 HG3 0.05 0.03 0.04 -0.04 1.46 1.53 3h68A1 LYS 412 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 3h68A1 LYS 412 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 3h68A1 LYS 412 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 3h68A1 LYS 412 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 3h68A1 ALA 413 H 0.09 0.49 -0.18 -0.55 8.40 8.26 3h68A1 ALA 413 HA 0.05 0.02 0.40 -0.75 4.34 4.06 3h68A1 ALA 413 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 3h68A1 PHE 414 H 0.24 0.56 -0.11 -0.55 8.34 8.48 3h68A1 PHE 414 HA 0.03 -0.02 0.46 -0.75 4.62 4.33 3h68A1 PHE 414 HB2 0.05 -0.07 0.09 -0.04 3.15 3.19 3h68A1 PHE 414 HB3 0.05 0.14 0.11 -0.04 3.06 3.31 3h68A1 PHE 414 HD2 0.08 -0.00 -0.14 -0.04 7.28 7.18 3h68A1 PHE 414 HE2 0.09 -0.02 -0.21 -0.04 7.38 7.20 3h68A1 PHE 414 HZ 0.15 -0.01 -0.21 -0.04 7.32 7.21 3h68A1 LEU 415 H 0.21 0.65 -0.12 -0.55 8.37 8.57 3h68A1 LEU 415 HA 0.04 -0.03 0.25 -0.75 4.35 3.86 3h68A1 LEU 415 HB2 0.11 0.04 0.07 -0.04 1.64 1.82 3h68A1 LEU 415 HB3 0.09 0.23 -0.14 -0.04 1.64 1.79 3h68A1 LEU 415 HG 0.25 0.13 -0.02 -0.04 1.64 1.95 3h68A1 LEU 415 HD13 0.17 0.05 -0.15 -0.04 0.93 0.96 3h68A1 LEU 415 HD23 0.20 -0.04 -0.35 -0.04 0.89 0.65 3h68A1 GLU 416 H 0.04 0.57 -0.11 -0.55 8.60 8.55 3h68A1 GLU 416 HA 0.00 0.05 0.43 -0.75 4.29 4.02 3h68A1 GLU 416 HB2 0.02 0.05 0.20 -0.04 2.09 2.32 3h68A1 GLU 416 HB3 0.00 -0.06 0.03 -0.04 1.99 1.92 3h68A1 GLU 416 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 3h68A1 GLU 416 HG3 0.04 0.11 0.08 -0.04 2.34 2.53 3h68A1 GLU 417 H -0.06 0.57 -0.07 -0.55 8.60 8.50 3h68A1 GLU 417 HA -0.06 -0.01 0.30 -0.75 4.29 3.77 3h68A1 GLU 417 HB2 -0.05 -0.03 0.13 -0.04 2.09 2.09 3h68A1 GLU 417 HB3 -0.17 0.08 0.11 -0.04 1.99 1.97 3h68A1 GLU 417 HG2 -0.11 -0.02 -0.17 -0.04 2.34 1.99 3h68A1 GLU 417 HG3 -0.06 -0.02 0.08 -0.04 2.34 2.29 3h68A1 ASN 418 H -0.22 0.44 -0.36 -0.55 8.53 7.85 3h68A1 ASN 418 HA -0.15 0.05 0.66 -0.75 4.76 4.57 3h68A1 ASN 418 HB2 -0.45 0.20 0.05 -0.04 2.88 2.64 3h68A1 ASN 418 HB3 -0.23 -0.07 0.08 -0.04 2.79 2.52 3h68A1 ASN 418 HD21 -0.77 0.25 0.13 -0.04 7.03 6.60 3h68A1 ASN 418 HD22 -1.48 0.34 0.09 -0.04 7.74 6.64 3h68A1 ASN 419 H -0.07 0.36 -0.32 -0.55 8.53 7.96 3h68A1 ASN 419 HA -0.02 0.02 0.36 -0.75 4.76 4.37 3h68A1 ASN 419 HB2 -0.03 -0.05 -0.10 -0.04 2.88 2.66 3h68A1 ASN 419 HB3 -0.03 0.12 0.11 -0.04 2.79 2.95 3h68A1 ASN 419 HD21 -0.01 -0.07 0.06 -0.04 7.03 6.97 3h68A1 ASN 419 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.76 3h68A1 LEU 420 H -0.02 0.44 0.00 -0.55 8.37 8.24 3h68A1 LEU 420 HA -0.00 0.24 0.80 -0.75 4.35 4.63 3h68A1 LEU 420 HB2 0.04 -0.10 -0.07 -0.04 1.64 1.46 3h68A1 LEU 420 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 3h68A1 LEU 420 HG -0.05 0.18 -0.37 -0.04 1.64 1.35 3h68A1 LEU 420 HD13 0.05 -0.04 -0.18 -0.04 0.93 0.72 3h68A1 LEU 420 HD23 -0.01 0.02 -0.44 -0.04 0.89 0.42 3h68A1 ASP 421 H 0.02 0.73 0.40 -0.55 8.40 9.00 3h68A1 ASP 421 HA 0.10 0.11 0.84 -0.75 4.63 4.93 3h68A1 ASP 421 HB2 0.13 0.08 0.14 -0.04 2.71 3.02 3h68A1 ASP 421 HB3 0.25 -0.05 -0.02 -0.04 2.70 2.84 3h68A1 TYR 422 H -0.05 0.37 0.36 -0.55 8.29 8.42 3h68A1 TYR 422 HA 0.09 0.09 0.45 -0.75 4.56 4.44 3h68A1 TYR 422 HB2 0.07 0.03 0.22 -0.04 3.06 3.34 3h68A1 TYR 422 HB3 0.06 0.11 -0.04 -0.04 2.98 3.07 3h68A1 TYR 422 HD2 0.04 0.04 -0.24 -0.04 7.15 6.95 3h68A1 TYR 422 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.65 3h68A1 ILE 423 H 0.25 0.66 0.36 -0.55 8.25 8.97 3h68A1 ILE 423 HA -0.05 0.26 1.22 -0.75 4.18 4.85 3h68A1 ILE 423 HB 0.01 0.08 0.03 -0.04 1.89 1.97 3h68A1 ILE 423 HG12 0.15 0.13 0.22 -0.04 1.49 1.95 3h68A1 ILE 423 HG13 0.09 0.01 -0.31 -0.04 1.21 0.97 3h68A1 ILE 423 HG23 0.08 -0.04 -0.15 -0.04 0.93 0.78 3h68A1 ILE 423 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 3h68A1 ILE 424 H -0.00 0.67 0.39 -0.55 8.25 8.76 3h68A1 ILE 424 HA 0.15 0.17 1.03 -0.75 4.18 4.78 3h68A1 ILE 424 HB 0.02 -0.06 0.03 -0.04 1.89 1.85 3h68A1 ILE 424 HG12 0.29 0.02 -0.10 -0.04 1.49 1.66 3h68A1 ILE 424 HG13 0.03 -0.06 -0.38 -0.04 1.21 0.76 3h68A1 ILE 424 HG23 0.09 -0.00 -0.20 -0.04 0.93 0.78 3h68A1 ILE 424 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.76 3h68A1 ARG 425 H 0.07 0.77 0.40 -0.55 8.46 9.14 3h68A1 ARG 425 HA -0.01 0.37 0.89 -0.75 4.34 4.83 3h68A1 ARG 425 HB2 -0.04 0.23 -0.09 -0.04 1.90 1.96 3h68A1 ARG 425 HB3 -0.01 -0.14 -0.29 -0.04 1.80 1.32 3h68A1 ARG 425 HG2 0.08 -0.14 -0.13 -0.04 1.67 1.44 3h68A1 ARG 425 HG3 0.05 0.07 -0.08 -0.04 1.67 1.68 3h68A1 ARG 425 HD2 -0.01 -0.20 -0.18 -0.04 3.22 2.79 3h68A1 ARG 425 HD3 0.00 -0.01 -0.34 -0.04 3.22 2.83 3h68A1 SER 426 H -0.15 0.74 0.30 -0.55 8.46 8.81 3h68A1 SER 426 HA 0.05 0.14 1.16 -0.75 4.49 5.07 3h68A1 SER 426 HB2 -0.09 0.11 0.33 -0.04 3.95 4.26 3h68A1 SER 426 HB3 0.08 -0.30 0.44 -0.04 3.93 4.11 3h68A1 HIS 427 H 0.03 -0.01 0.24 -0.55 8.41 8.13 3h68A1 HIS 427 HA -0.09 -0.13 0.35 -0.75 4.63 4.01 3h68A1 HIS 427 HB2 -1.06 0.05 -0.24 -0.04 3.26 1.97 3h68A1 HIS 427 HB3 -0.28 0.37 -0.21 -0.04 3.20 3.03 3h68A1 HIS 427 HD2 -0.05 0.30 -0.14 -0.04 6.97 7.04 3h68A1 HIS 427 HE1 -0.60 -0.12 0.11 -0.04 7.75 7.10 3h68A1 GLU 428 H -0.05 0.24 -0.40 -0.55 8.60 7.84 3h68A1 GLU 428 HA -0.32 0.11 0.81 -0.75 4.29 4.13 3h68A1 GLU 428 HB2 -0.18 -0.01 -0.08 -0.04 2.09 1.77 3h68A1 GLU 428 HB3 -0.24 -0.00 0.00 -0.04 1.99 1.71 3h68A1 GLU 428 HG2 -0.24 0.07 -0.04 -0.04 2.34 2.09 3h68A1 GLU 428 HG3 -0.14 0.11 -0.31 -0.04 2.34 1.96 3h68A1 VAL 429 H -0.56 0.13 0.08 -0.55 8.24 7.34 3h68A1 VAL 429 HA -1.95 0.06 0.55 -0.75 4.13 2.03 3h68A1 VAL 429 HB -0.90 -0.02 0.07 -0.04 2.12 1.23 3h68A1 VAL 429 HG13 -0.30 0.00 -0.02 -0.04 0.97 0.61 3h68A1 VAL 429 HG23 -0.35 0.01 -0.08 -0.04 0.95 0.48 3h68A1 LYS 430 H -0.40 0.24 0.13 -0.55 8.42 7.84 3h68A1 LYS 430 HA -0.22 0.19 0.81 -0.75 4.32 4.34 3h68A1 LYS 430 HB2 -0.13 -0.07 -0.15 -0.04 1.87 1.48 3h68A1 LYS 430 HB3 -0.21 0.02 -0.09 -0.04 1.79 1.47 3h68A1 LYS 430 HG2 -0.22 0.13 -0.64 -0.04 1.46 0.69 3h68A1 LYS 430 HG3 -0.13 -0.00 -0.37 -0.04 1.46 0.92 3h68A1 LYS 430 HD2 -0.18 -0.05 -0.12 -0.04 1.69 1.30 3h68A1 LYS 430 HD3 -0.20 0.14 -0.07 -0.04 1.68 1.51 3h68A1 LYS 430 HE2 -0.16 0.06 -0.23 -0.04 2.99 2.62 3h68A1 LYS 430 HE3 -0.13 -0.04 -0.16 -0.04 2.99 2.62 3h68A1 ALA 431 H -0.16 0.21 0.11 -0.55 8.40 8.02 3h68A1 ALA 431 HA -0.09 0.05 0.25 -0.75 4.34 3.80 3h68A1 ALA 431 HB3 -0.10 0.03 0.11 -0.04 1.41 1.41 3h68A1 GLU 432 H -0.21 0.06 -0.21 -0.55 8.60 7.69 3h68A1 GLU 432 HA -0.10 0.16 0.77 -0.75 4.29 4.36 3h68A1 GLU 432 HB2 -0.50 0.07 0.02 -0.04 2.09 1.65 3h68A1 GLU 432 HB3 -0.24 0.04 0.12 -0.04 1.99 1.87 3h68A1 GLU 432 HG2 -0.20 -0.08 -0.01 -0.04 2.34 2.00 3h68A1 GLU 432 HG3 -0.22 0.03 0.01 -0.04 2.34 2.11 3h68A1 GLY 433 H -0.10 0.39 -0.38 -0.55 8.43 7.80 3h68A1 GLY 433 HA2 0.06 0.12 0.31 -0.51 4.01 4.00 3h68A1 GLY 433 HA3 0.03 0.09 0.12 -0.51 4.01 3.74 3h68A1 TYR 434 H -0.32 0.13 -0.37 -0.55 8.29 7.18 3h68A1 TYR 434 HA -0.06 0.28 0.59 -0.75 4.56 4.62 3h68A1 TYR 434 HB2 -0.36 0.10 0.10 -0.04 3.06 2.86 3h68A1 TYR 434 HB3 -0.11 0.03 -0.21 -0.04 2.98 2.64 3h68A1 TYR 434 HD2 -0.62 0.05 -0.31 -0.04 7.15 6.24 3h68A1 TYR 434 HE2 -0.35 0.00 -0.10 -0.04 6.85 6.36 3h68A1 GLU 435 H 0.00 0.65 0.33 -0.55 8.60 9.04 3h68A1 GLU 435 HA -0.31 0.07 0.55 -0.75 4.29 3.85 3h68A1 GLU 435 HB2 -0.21 0.04 -0.15 -0.04 2.09 1.74 3h68A1 GLU 435 HB3 -0.12 -0.00 -0.05 -0.04 1.99 1.78 3h68A1 GLU 435 HG2 -0.11 -0.01 -0.26 -0.04 2.34 1.92 3h68A1 GLU 435 HG3 -0.16 -0.01 0.05 -0.04 2.34 2.18 3h68A1 VAL 436 H -0.08 0.20 0.10 -0.55 8.24 7.90 3h68A1 VAL 436 HA 0.04 0.25 1.02 -0.75 4.13 4.69 3h68A1 VAL 436 HB 0.03 -0.04 0.13 -0.04 2.12 2.19 3h68A1 VAL 436 HG13 0.04 0.01 -0.15 -0.04 0.97 0.82 3h68A1 VAL 436 HG23 0.17 0.01 -0.14 -0.04 0.95 0.96 3h68A1 ALA 437 H -0.03 0.81 0.16 -0.55 8.40 8.79 3h68A1 ALA 437 HA -0.03 0.15 0.75 -0.75 4.34 4.46 3h68A1 ALA 437 HB3 -0.21 0.02 -0.01 -0.04 1.41 1.17 3h68A1 HIS 438 H 0.20 0.20 0.15 -0.55 8.41 8.41 3h68A1 HIS 438 HA 0.02 0.07 0.38 -0.75 4.63 4.34 3h68A1 HIS 438 HB2 0.07 0.03 -0.08 -0.04 3.26 3.24 3h68A1 HIS 438 HB3 0.07 0.04 0.22 -0.04 3.20 3.48 3h68A1 HIS 438 HD2 -0.03 -0.04 0.09 -0.04 6.97 6.95 3h68A1 HIS 438 HE1 -0.22 0.12 -0.11 -0.04 7.75 7.50 3h68A1 GLY 439 H 0.07 0.09 -0.28 -0.55 8.43 7.77 3h68A1 GLY 439 HA2 0.04 0.03 0.24 -0.51 4.01 3.80 3h68A1 GLY 439 HA3 0.05 0.07 0.31 -0.51 4.01 3.93 3h68A1 GLY 440 H 0.06 0.30 -0.53 -0.55 8.43 7.71 3h68A1 GLY 440 HA2 0.00 -0.04 0.21 -0.51 4.01 3.68 3h68A1 GLY 440 HA3 0.00 0.22 0.81 -0.51 4.01 4.53 3h68A1 ARG 441 H 0.12 0.31 -0.16 -0.55 8.46 8.17 3h68A1 ARG 441 HA 0.19 0.18 0.41 -0.75 4.34 4.37 3h68A1 ARG 441 HB2 0.22 -0.00 0.13 -0.04 1.90 2.20 3h68A1 ARG 441 HB3 0.20 -0.08 0.02 -0.04 1.80 1.90 3h68A1 ARG 441 HG2 0.11 0.02 -0.04 -0.04 1.67 1.72 3h68A1 ARG 441 HG3 0.12 -0.09 0.03 -0.04 1.67 1.69 3h68A1 ARG 441 HD2 0.17 0.05 0.11 -0.04 3.22 3.51 3h68A1 ARG 441 HD3 0.12 0.03 -0.03 -0.04 3.22 3.29 3h68A1 CYS 442 H 0.09 0.33 -0.22 -0.55 8.50 8.16 3h68A1 CYS 442 HA 0.15 0.26 0.98 -0.75 4.58 5.21 3h68A1 CYS 442 HB2 0.14 -0.03 -0.19 -0.04 2.97 2.84 3h68A1 CYS 442 HB3 -0.30 -0.16 -0.07 -0.04 2.97 2.39 3h68A1 VAL 443 H 0.20 0.79 0.27 -0.55 8.24 8.94 3h68A1 VAL 443 HA 0.11 0.12 0.96 -0.75 4.13 4.57 3h68A1 VAL 443 HB 0.27 0.03 0.24 -0.04 2.12 2.62 3h68A1 VAL 443 HG13 0.35 -0.01 -0.18 -0.04 0.97 1.09 3h68A1 VAL 443 HG23 0.15 -0.00 -0.03 -0.04 0.95 1.02 3h68A1 THR 444 H 0.05 0.49 0.34 -0.55 8.28 8.61 3h68A1 THR 444 HA 0.06 0.45 0.96 -0.75 4.39 5.10 3h68A1 THR 444 HB -0.03 -0.18 0.09 -0.04 4.32 4.16 3h68A1 THR 444 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.95 3h68A1 VAL 445 H 0.11 0.74 0.38 -0.55 8.24 8.93 3h68A1 VAL 445 HA 0.21 0.20 0.92 -0.75 4.13 4.71 3h68A1 VAL 445 HB 0.22 -0.01 -0.12 -0.04 2.12 2.17 3h68A1 VAL 445 HG13 0.10 0.00 -0.21 -0.04 0.97 0.82 3h68A1 VAL 445 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 3h68A1 PHE 446 H 0.21 0.69 0.30 -0.55 8.34 8.99 3h68A1 PHE 446 HA 0.03 -0.08 0.97 -0.75 4.62 4.79 3h68A1 PHE 446 HB2 -0.04 0.16 -0.15 -0.04 3.15 3.08 3h68A1 PHE 446 HB3 -0.04 0.01 0.14 -0.04 3.06 3.13 3h68A1 PHE 446 HD2 -0.05 0.05 -0.05 -0.04 7.28 7.19 3h68A1 PHE 446 HE2 -0.06 0.08 -0.05 -0.04 7.38 7.31 3h68A1 PHE 446 HZ -0.51 -0.02 -0.07 -0.04 7.32 6.69 3h68A1 SER 447 H -0.44 0.26 0.07 -0.55 8.46 7.80 3h68A1 SER 447 HA 0.04 0.16 0.82 -0.75 4.49 4.76 3h68A1 SER 447 HB2 0.08 0.21 -0.17 -0.04 3.95 4.03 3h68A1 SER 447 HB3 0.31 -0.01 0.10 -0.04 3.93 4.29 3h68A1 ALA 448 H -0.71 0.02 -0.22 -0.55 8.40 6.95 3h68A1 ALA 448 HA 0.06 0.22 0.86 -0.75 4.34 4.72 3h68A1 ALA 448 HB3 -0.06 -0.05 -0.11 -0.04 1.41 1.16 3h68A1 PRO 449 HA 0.04 0.21 0.16 -0.51 4.44 4.34 3h68A1 PRO 449 HB2 0.03 -0.12 -0.08 -0.04 2.28 2.07 3h68A1 PRO 449 HB3 -0.21 0.12 -0.09 -0.04 2.02 1.80 3h68A1 PRO 449 HG2 0.17 -0.07 -0.07 -0.04 2.03 2.02 3h68A1 PRO 449 HG3 0.28 0.13 -0.26 -0.04 2.03 2.13 3h68A1 PRO 449 HD2 0.18 0.03 0.15 -0.04 3.68 4.01 3h68A1 PRO 449 HD3 0.13 0.28 -0.15 -0.04 3.65 3.87 3h68A1 ASN 450 H 0.07 0.80 0.15 -0.55 8.53 9.00 3h68A1 ASN 450 HA 0.09 -0.22 0.32 -0.75 4.76 4.19 3h68A1 ASN 450 HB2 0.06 0.05 -0.06 -0.04 2.88 2.88 3h68A1 ASN 450 HB3 0.09 0.10 0.03 -0.04 2.79 2.97 3h68A1 ASN 450 HD21 0.03 0.18 -0.15 -0.04 7.03 7.05 3h68A1 ASN 450 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 3h68A1 TYR 451 H 0.28 0.17 -0.22 -0.55 8.29 7.97 3h68A1 TYR 451 HA 0.13 0.07 0.25 -0.75 4.56 4.25 3h68A1 TYR 451 HB2 0.33 0.26 0.06 -0.04 3.06 3.66 3h68A1 TYR 451 HB3 0.10 -0.10 0.08 -0.04 2.98 3.02 3h68A1 TYR 451 HD2 0.09 0.00 -0.07 -0.04 7.15 7.13 3h68A1 TYR 451 HE2 -0.18 0.02 -0.06 -0.04 6.85 6.59 3h68A1 CYS 452 H -0.29 0.17 0.16 -0.55 8.50 7.99 3h68A1 CYS 452 HA -0.23 0.02 0.34 -0.75 4.58 3.95 3h68A1 CYS 452 HB2 -0.52 0.09 -0.19 -0.04 2.97 2.31 3h68A1 CYS 452 HB3 -0.24 0.06 0.23 -0.04 2.97 2.99 3h68A1 ASP 453 H 0.02 0.46 -0.11 -0.55 8.40 8.22 3h68A1 ASP 453 HA 0.08 0.05 0.30 -0.75 4.63 4.30 3h68A1 ASP 453 HB2 0.03 0.18 -0.17 -0.04 2.71 2.71 3h68A1 ASP 453 HB3 0.05 -0.01 0.20 -0.04 2.70 2.91 3h68A1 GLN 454 H -0.00 0.25 -0.66 -0.55 8.47 7.51 3h68A1 GLN 454 HA 0.01 0.22 0.97 -0.75 4.36 4.81 3h68A1 GLN 454 HB2 -0.02 0.03 -0.06 -0.04 2.15 2.06 3h68A1 GLN 454 HB3 0.00 -0.06 -0.04 -0.04 2.02 1.89 3h68A1 GLN 454 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.30 3h68A1 GLN 454 HG3 -0.01 0.11 -0.43 -0.04 2.39 2.02 3h68A1 GLN 454 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.85 3h68A1 GLN 454 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 3h68A1 MET 455 H 0.07 0.38 -0.06 -0.55 8.47 8.32 3h68A1 MET 455 HA 0.05 0.00 0.16 -0.75 4.52 3.97 3h68A1 MET 455 HB2 0.18 -0.16 0.12 -0.04 2.15 2.26 3h68A1 MET 455 HB3 0.07 -0.01 0.02 -0.04 2.03 2.06 3h68A1 MET 455 HG2 0.32 0.14 0.00 -0.04 2.63 3.05 3h68A1 MET 455 HG3 0.23 -0.04 -0.00 -0.04 2.56 2.70 3h68A1 MET 455 HE3 0.04 -0.04 -0.21 -0.04 2.10 1.85 3h68A1 GLY 456 H 0.05 0.00 -0.31 -0.55 8.43 7.63 3h68A1 GLY 456 HA2 0.02 0.01 0.25 -0.51 4.01 3.79 3h68A1 GLY 456 HA3 0.01 0.15 0.47 -0.51 4.01 4.14 3h68A1 ASN 457 H 0.05 -0.13 -0.36 -0.55 8.53 7.54 3h68A1 ASN 457 HA -0.02 0.17 0.55 -0.75 4.76 4.71 3h68A1 ASN 457 HB2 -0.01 0.36 -0.01 -0.04 2.88 3.18 3h68A1 ASN 457 HB3 -0.02 -0.07 -0.07 -0.04 2.79 2.59 3h68A1 ASN 457 HD21 0.36 0.36 -0.06 -0.04 7.03 7.66 3h68A1 ASN 457 HD22 0.17 0.51 -0.15 -0.04 7.74 8.23 3h68A1 LYS 458 H -0.04 0.57 0.36 -0.55 8.42 8.76 3h68A1 LYS 458 HA -0.07 0.05 0.74 -0.75 4.32 4.29 3h68A1 LYS 458 HB2 -0.06 -0.07 0.05 -0.04 1.87 1.75 3h68A1 LYS 458 HB3 -0.07 0.10 0.11 -0.04 1.79 1.89 3h68A1 LYS 458 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.38 3h68A1 LYS 458 HG3 -0.03 -0.01 0.12 -0.04 1.46 1.50 3h68A1 LYS 458 HD2 -0.04 -0.02 0.10 -0.04 1.69 1.70 3h68A1 LYS 458 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 3h68A1 LYS 458 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3h68A1 LYS 458 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 3h68A1 ALA 459 H -0.39 0.68 0.35 -0.55 8.40 8.50 3h68A1 ALA 459 HA -0.08 0.19 0.77 -0.75 4.34 4.46 3h68A1 ALA 459 HB3 -0.77 -0.03 -0.12 -0.04 1.41 0.45 3h68A1 SER 460 H 0.02 0.59 0.40 -0.55 8.46 8.93 3h68A1 SER 460 HA 0.06 0.25 0.65 -0.75 4.49 4.69 3h68A1 SER 460 HB2 0.05 0.02 0.00 -0.04 3.95 3.99 3h68A1 SER 460 HB3 0.12 -0.01 -0.17 -0.04 3.93 3.84 3h68A1 TYR 461 H -0.24 0.55 0.35 -0.55 8.29 8.41 3h68A1 TYR 461 HA 0.12 0.17 0.66 -0.75 4.56 4.77 3h68A1 TYR 461 HB2 0.03 0.06 0.02 -0.04 3.06 3.12 3h68A1 TYR 461 HB3 0.11 -0.04 0.07 -0.04 2.98 3.08 3h68A1 TYR 461 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.86 3h68A1 TYR 461 HE2 -0.38 -0.01 -0.13 -0.04 6.85 6.30 3h68A1 ILE 462 H 0.18 0.66 0.34 -0.55 8.25 8.88 3h68A1 ILE 462 HA -0.12 0.33 1.00 -0.75 4.18 4.64 3h68A1 ILE 462 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 3h68A1 ILE 462 HG12 -0.39 0.01 -0.22 -0.04 1.49 0.85 3h68A1 ILE 462 HG13 0.14 -0.07 -0.28 -0.04 1.21 0.96 3h68A1 ILE 462 HG23 -0.13 -0.03 -0.22 -0.04 0.93 0.50 3h68A1 ILE 462 HD13 0.17 0.00 -0.16 -0.04 0.88 0.84 3h68A1 HIS 463 H 0.02 0.67 0.40 -0.55 8.41 8.95 3h68A1 HIS 463 HA 0.00 0.34 1.16 -0.75 4.63 5.37 3h68A1 HIS 463 HB2 0.13 -0.05 0.15 -0.04 3.26 3.45 3h68A1 HIS 463 HB3 0.03 0.01 -0.06 -0.04 3.20 3.14 3h68A1 HIS 463 HD2 0.04 0.08 -0.08 -0.04 6.97 6.97 3h68A1 HIS 463 HE1 -0.17 0.00 -0.05 -0.04 7.75 7.49 3h68A1 LEU 464 H 0.01 0.61 0.33 -0.55 8.37 8.77 3h68A1 LEU 464 HA 0.01 0.29 0.78 -0.75 4.35 4.67 3h68A1 LEU 464 HB2 -0.01 -0.07 -0.07 -0.04 1.64 1.44 3h68A1 LEU 464 HB3 0.01 0.03 -0.08 -0.04 1.64 1.56 3h68A1 LEU 464 HG 0.01 -0.05 -0.37 -0.04 1.64 1.19 3h68A1 LEU 464 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.68 3h68A1 LEU 464 HD23 0.06 0.08 -0.23 -0.04 0.89 0.77 3h68A1 GLN 465 H 0.00 0.55 0.14 -0.55 8.47 8.62 3h68A1 GLN 465 HA -0.03 0.32 1.11 -0.75 4.36 5.01 3h68A1 GLN 465 HB2 -0.01 -0.26 -0.09 -0.04 2.15 1.74 3h68A1 GLN 465 HB3 -0.02 0.09 0.01 -0.04 2.02 2.06 3h68A1 GLN 465 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.20 3h68A1 GLN 465 HG3 0.00 0.01 0.04 -0.04 2.39 2.41 3h68A1 GLN 465 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.87 3h68A1 GLN 465 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 3h68A1 GLY 466 H -0.01 0.72 0.14 -0.55 8.43 8.73 3h68A1 GLY 466 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 3h68A1 GLY 466 HA3 -0.00 0.21 -0.08 -0.51 4.01 3.62 3h68A1 SER 467 H -0.00 0.20 -0.24 -0.55 8.46 7.87 3h68A1 SER 467 HA 0.00 0.06 0.43 -0.75 4.49 4.23 3h68A1 SER 467 HB2 0.00 -0.05 0.11 -0.04 3.95 3.96 3h68A1 SER 467 HB3 -0.00 0.06 0.14 -0.04 3.93 4.09 3h68A1 ASP 468 H 0.00 0.32 -0.58 -0.55 8.40 7.59 3h68A1 ASP 468 HA 0.01 0.05 0.63 -0.75 4.63 4.56 3h68A1 ASP 468 HB2 0.00 0.07 -0.21 -0.04 2.71 2.53 3h68A1 ASP 468 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71 3h68A1 LEU 469 H 0.04 0.14 0.03 -0.55 8.37 8.03 3h68A1 LEU 469 HA 0.04 0.09 0.45 -0.75 4.35 4.18 3h68A1 LEU 469 HB2 0.08 -0.02 0.01 -0.04 1.64 1.67 3h68A1 LEU 469 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 3h68A1 LEU 469 HG 0.02 0.07 -0.09 -0.04 1.64 1.60 3h68A1 LEU 469 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3h68A1 LEU 469 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.63 3h68A1 ARG 470 H 0.02 -0.04 -0.43 -0.55 8.46 7.45 3h68A1 ARG 470 HA -0.04 0.11 0.56 -0.75 4.34 4.22 3h68A1 ARG 470 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 3h68A1 ARG 470 HB3 -0.09 0.07 0.03 -0.04 1.80 1.77 3h68A1 ARG 470 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.62 3h68A1 ARG 470 HG3 0.01 -0.12 -0.03 -0.04 1.67 1.49 3h68A1 ARG 470 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 3h68A1 ARG 470 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3h68A1 PRO 471 HA -0.18 0.22 0.48 -0.51 4.44 4.44 3h68A1 PRO 471 HB2 -1.01 -0.03 -0.13 -0.04 2.28 1.07 3h68A1 PRO 471 HB3 -0.17 0.03 -0.01 -0.04 2.02 1.83 3h68A1 PRO 471 HG2 -0.25 -0.03 0.08 -0.04 2.03 1.78 3h68A1 PRO 471 HG3 -0.28 0.03 0.03 -0.04 2.03 1.77 3h68A1 PRO 471 HD2 -0.28 0.02 0.19 -0.04 3.68 3.57 3h68A1 PRO 471 HD3 -0.51 0.18 0.18 -0.04 3.65 3.46 3h68A1 GLN 472 H -0.27 0.57 0.34 -0.55 8.47 8.57 3h68A1 GLN 472 HA -0.34 0.11 0.88 -0.75 4.36 4.26 3h68A1 GLN 472 HB2 -0.06 -0.05 0.17 -0.04 2.15 2.18 3h68A1 GLN 472 HB3 -0.21 -0.01 0.04 -0.04 2.02 1.79 3h68A1 GLN 472 HG2 -0.09 -0.03 -0.09 -0.04 2.40 2.16 3h68A1 GLN 472 HG3 -0.07 0.19 -0.12 -0.04 2.39 2.35 3h68A1 GLN 472 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 3h68A1 GLN 472 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 3h68A1 PHE 473 H -0.31 0.15 0.11 -0.55 8.34 7.74 3h68A1 PHE 473 HA -0.34 0.24 0.76 -0.75 4.62 4.52 3h68A1 PHE 473 HB2 -0.67 -0.04 0.06 -0.04 3.15 2.46 3h68A1 PHE 473 HB3 -0.70 0.04 -0.11 -0.04 3.06 2.24 3h68A1 PHE 473 HD2 -0.37 0.03 -0.12 -0.04 7.28 6.78 3h68A1 PHE 473 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.16 3h68A1 PHE 473 HZ -0.03 -0.00 -0.11 -0.04 7.32 7.13 3h68A1 HIS 474 H -0.23 0.80 0.38 -0.55 8.41 8.81 3h68A1 HIS 474 HA -0.18 0.07 0.87 -0.75 4.63 4.64 3h68A1 HIS 474 HB2 -1.15 -0.00 0.12 -0.04 3.26 2.19 3h68A1 HIS 474 HB3 -0.48 0.05 0.02 -0.04 3.20 2.74 3h68A1 HIS 474 HD2 -0.10 -0.01 0.01 -0.04 6.97 6.83 3h68A1 HIS 474 HE1 -0.21 -0.02 -0.10 -0.04 7.75 7.38 3h68A1 GLN 475 H -0.01 0.11 0.14 -0.55 8.47 8.17 3h68A1 GLN 475 HA 0.00 0.32 0.94 -0.75 4.36 4.87 3h68A1 GLN 475 HB2 0.03 -0.08 0.10 -0.04 2.15 2.17 3h68A1 GLN 475 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 3h68A1 GLN 475 HG2 0.12 0.19 -0.01 -0.04 2.40 2.66 3h68A1 GLN 475 HG3 0.04 -0.09 -0.08 -0.04 2.39 2.22 3h68A1 GLN 475 HE21 0.03 -0.12 0.05 -0.04 6.97 6.88 3h68A1 GLN 475 HE22 0.09 0.47 0.13 -0.04 7.69 8.34 3h68A1 PHE 476 H -0.20 0.72 0.39 -0.55 8.34 8.69 3h68A1 PHE 476 HA 0.04 0.07 0.48 -0.75 4.62 4.45 3h68A1 PHE 476 HB2 0.08 -0.01 0.09 -0.04 3.15 3.27 3h68A1 PHE 476 HB3 0.07 0.13 -0.20 -0.04 3.06 3.02 3h68A1 PHE 476 HD2 0.04 0.11 -0.29 -0.04 7.28 7.11 3h68A1 PHE 476 HE2 0.17 -0.01 -0.27 -0.04 7.38 7.24 3h68A1 PHE 476 HZ 0.11 0.12 -0.07 -0.04 7.32 7.43 3h68A1 THR 477 H 0.22 0.20 0.14 -0.55 8.28 8.30 3h68A1 THR 477 HA -0.01 0.16 1.07 -0.75 4.39 4.85 3h68A1 THR 477 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 3h68A1 THR 477 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.06 3h68A1 ALA 478 H 0.06 0.08 0.05 -0.55 8.40 8.05 3h68A1 ALA 478 HA 0.16 0.02 0.32 -0.75 4.34 4.08 3h68A1 ALA 478 HB3 0.09 0.01 -0.11 -0.04 1.41 1.35 3h68A1 VAL 479 H 0.14 0.09 0.13 -0.55 8.24 8.04 3h68A1 VAL 479 HA 0.05 0.22 0.87 -0.75 4.13 4.51 3h68A1 VAL 479 HB 0.06 0.04 0.10 -0.04 2.12 2.28 3h68A1 VAL 479 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 3h68A1 VAL 479 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 3h68A1 PRO 480 HA -0.16 0.03 0.34 -0.51 4.44 4.14 3h68A1 PRO 480 HB2 -0.06 0.01 -0.03 -0.04 2.28 2.16 3h68A1 PRO 480 HB3 -0.09 0.04 0.06 -0.04 2.02 1.99 3h68A1 PRO 480 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 3h68A1 PRO 480 HG3 -0.04 0.04 0.05 -0.04 2.03 2.05 3h68A1 PRO 480 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 3h68A1 PRO 480 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 3h68A1 HIS 481 H -0.43 0.24 0.23 -0.55 8.41 7.91 3h68A1 HIS 481 HA -0.74 0.15 0.64 -0.75 4.63 3.93 3h68A1 HIS 481 HB2 -0.48 -0.02 0.20 -0.04 3.26 2.92 3h68A1 HIS 481 HB3 -0.13 -0.03 -0.01 -0.04 3.20 2.99 3h68A1 HIS 481 HD2 0.13 -0.01 -0.01 -0.04 6.97 7.04 3h68A1 HIS 481 HE1 0.08 0.04 0.04 -0.04 7.75 7.86 3h68A1 PRO 482 HA -0.02 0.08 0.50 -0.51 4.44 4.49 3h68A1 PRO 482 HB2 0.24 -0.03 -0.04 -0.04 2.28 2.41 3h68A1 PRO 482 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 3h68A1 PRO 482 HG2 -0.03 0.08 0.09 -0.04 2.03 2.12 3h68A1 PRO 482 HG3 -0.16 0.11 0.08 -0.04 2.03 2.02 3h68A1 PRO 482 HD2 -0.84 0.02 0.22 -0.04 3.68 3.03 3h68A1 PRO 482 HD3 -1.51 0.16 0.21 -0.04 3.65 2.47 3h68A1 ASN 483 H 0.06 0.13 0.11 -0.55 8.53 8.28 3h68A1 ASN 483 HA 0.13 0.20 0.51 -0.75 4.76 4.85 3h68A1 ASN 483 HB2 0.02 0.01 0.12 -0.04 2.88 2.99 3h68A1 ASN 483 HB3 0.03 -0.02 0.23 -0.04 2.79 2.99 3h68A1 ASN 483 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3h68A1 ASN 483 HD22 0.01 -0.01 0.07 -0.04 7.74 7.76 3h68A1 VAL 484 H 0.20 0.57 0.03 -0.55 8.24 8.49 3h68A1 VAL 484 HA -0.04 0.12 0.74 -0.75 4.13 4.19 3h68A1 VAL 484 HB -0.20 -0.05 0.03 -0.04 2.12 1.86 3h68A1 VAL 484 HG13 -0.25 0.04 0.00 -0.04 0.97 0.72 3h68A1 VAL 484 HG23 0.08 -0.00 -0.17 -0.04 0.95 0.82 3h68A1 LYS 485 H -0.10 0.12 0.09 -0.55 8.42 7.98 3h68A1 LYS 485 HA -0.01 0.18 0.66 -0.75 4.32 4.39 3h68A1 LYS 485 HB2 -0.08 -0.04 0.07 -0.04 1.87 1.78 3h68A1 LYS 485 HB3 -0.04 0.12 0.06 -0.04 1.79 1.89 3h68A1 LYS 485 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.45 3h68A1 LYS 485 HG3 -0.02 -0.07 -0.11 -0.04 1.46 1.22 3h68A1 LYS 485 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3h68A1 LYS 485 HD3 -0.04 0.03 0.01 -0.04 1.68 1.63 3h68A1 LYS 485 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 3h68A1 LYS 485 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 3h68A1 PRO 486 HA -0.10 -0.07 0.55 -0.51 4.44 4.30 3h68A1 PRO 486 HB2 -0.08 0.05 0.02 -0.04 2.28 2.23 3h68A1 PRO 486 HB3 -0.11 -0.02 0.09 -0.04 2.02 1.94 3h68A1 PRO 486 HG2 -0.06 0.35 -0.04 -0.04 2.03 2.24 3h68A1 PRO 486 HG3 -0.04 -0.06 -0.02 -0.04 2.03 1.87 3h68A1 PRO 486 HD2 -0.03 0.13 0.17 -0.04 3.68 3.91 3h68A1 PRO 486 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 3h68A1 MET 487 H -0.03 0.38 0.20 -0.55 8.47 8.47 3h68A1 MET 487 HA 0.03 -0.08 0.32 -0.75 4.52 4.04 3h68A1 MET 487 HB2 -0.01 -0.03 -0.43 -0.04 2.15 1.64 3h68A1 MET 487 HB3 -0.02 0.18 0.06 -0.04 2.03 2.21 3h68A1 MET 487 HG2 0.04 0.06 0.05 -0.04 2.63 2.73 3h68A1 MET 487 HG3 0.04 -0.12 0.13 -0.04 2.56 2.57 3h68A1 MET 487 HE3 0.06 0.01 0.00 -0.04 2.10 2.14 3h68A1 ALA 488 H -0.14 0.27 -0.42 -0.55 8.40 7.55 3h68A1 ALA 488 HA -0.17 0.12 0.37 -0.75 4.34 3.92 3h68A1 ALA 488 HB3 -0.42 0.01 0.07 -0.04 1.41 1.03 3h68A1 TYR 489 H -0.00 -0.05 -0.36 -0.55 8.29 7.33 3h68A1 TYR 489 HA -0.04 0.29 0.78 -0.75 4.56 4.83 3h68A1 TYR 489 HB2 -0.04 -0.04 -0.03 -0.04 3.06 2.92 3h68A1 TYR 489 HB3 -0.05 -0.08 -0.18 -0.04 2.98 2.62 3h68A1 TYR 489 HD2 -0.07 -0.01 -0.06 -0.04 7.15 6.97 3h68A1 TYR 489 HE2 -0.12 0.12 0.03 -0.04 6.85 6.84 3h68A1 ALA 490 H 0.02 0.44 -0.48 -0.55 8.40 7.84 3h68A1 ALA 490 HA 0.04 -0.07 0.18 -0.75 4.34 3.74 3h68A1 ALA 490 HB3 0.02 0.08 0.07 -0.04 1.41 1.54