============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 42 0.840 47.740 -4.331 49.213 -99.200 -91.000 TRP 46 1.040 43.934 11.593 46.734 -99.200 -91.000 TRP6 46 1.020 44.126 13.495 45.332 -99.200 -91.000 TRP 50 1.040 28.940 13.876 50.170 -99.200 -91.000 TRP6 50 1.020 27.696 12.688 51.784 -99.200 -91.000 PHE 60 1.000 41.483 0.332 48.548 -99.200 -91.000 PHE 61 1.000 44.381 3.763 39.991 -99.200 -91.000 TRP 68 1.040 36.523 -0.521 47.787 -99.200 -91.000 TRP6 68 1.020 34.669 -1.525 46.753 -99.200 -91.000 PHE 69 1.000 34.235 -6.762 46.837 -99.200 -91.000 TYR 75 0.840 38.006 0.846 58.196 -99.200 -91.000 HIS 82 0.900 36.914 1.162 70.820 -99.200 -91.000 PHE 88 1.000 32.494 1.976 55.860 -99.200 -91.000 TRP 99 1.040 42.567 5.581 33.013 -99.200 -91.000 TRP6 99 1.020 44.426 6.367 34.235 -99.200 -91.000 TYR 103 0.840 36.423 7.902 45.325 -99.200 -91.000 TYR 108 0.840 41.482 15.714 57.112 -99.200 -91.000 HIS 109 0.900 40.311 11.259 62.958 -99.200 -91.000 TYR 115 0.840 56.398 10.069 59.755 -99.200 -91.000 TYR 117 0.840 49.895 15.191 68.326 -99.200 -91.000 TYR 133 0.840 43.444 3.556 78.692 -99.200 -91.000 HIS 141 0.900 36.259 -2.882 69.590 -99.200 -91.000 HIS 143 0.900 45.318 -7.765 69.278 -99.200 -91.000 PHE 147 1.000 31.230 -15.634 72.075 -99.200 -91.000 HIS 157 0.900 46.495 -2.866 61.761 -99.200 -91.000 PHE 184 1.000 39.066 -18.401 66.045 -99.200 -91.000 TYR 195 0.840 56.569 0.267 62.686 -99.200 -91.000 HIS 209 0.900 48.411 -22.961 67.699 -99.200 -91.000 PHE 210 1.000 42.994 -14.358 65.246 -99.200 -91.000 TYR 213 0.840 48.169 -14.973 61.466 -99.200 -91.000 TYR 219 0.840 58.933 -6.684 66.960 -99.200 -91.000 PHE 221 1.000 50.410 -0.346 71.234 -99.200 -91.000 TRP 226 1.040 62.490 3.380 71.227 -99.200 -91.000 TRP6 226 1.020 63.035 4.435 69.190 -99.200 -91.000 TYR 241 0.840 59.016 10.089 64.480 -99.200 -91.000 TYR 245 0.840 64.332 -2.336 65.148 -99.200 -91.000 HIS 246 0.900 67.199 6.541 65.096 -99.200 -91.000 TYR 255 0.840 60.506 -9.219 53.291 -99.200 -91.000 PHE 271 1.000 64.200 0.760 76.474 -99.200 -91.000 TRP 275 1.040 63.267 7.442 77.669 -99.200 -91.000 TRP6 275 1.020 62.470 5.667 76.342 -99.200 -91.000 TRP 292 1.040 61.273 -4.653 72.560 -99.200 -91.000 TRP6 292 1.020 61.275 -2.308 72.250 -99.200 -91.000 HIS 294 0.900 63.473 -14.568 68.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mdyA1 GLU 174 HA -0.16 -0.01 0.13 -0.75 4.29 3.50 3mdyA1 SER 175 H -0.05 0.23 0.06 -0.55 8.46 8.15 3mdyA1 SER 175 HA -0.05 0.07 0.44 -0.75 4.49 4.19 3mdyA1 SER 175 HB2 -0.03 0.09 0.14 -0.04 3.95 4.11 3mdyA1 SER 175 HB3 -0.02 0.01 0.21 -0.04 3.93 4.09 3mdyA1 LEU 176 H -0.03 0.27 0.29 -0.55 8.37 8.36 3mdyA1 LEU 176 HA 0.07 0.09 0.16 -0.75 4.35 3.92 3mdyA1 LEU 176 HB2 0.05 -0.03 0.15 -0.04 1.64 1.76 3mdyA1 LEU 176 HB3 0.08 0.01 -0.16 -0.04 1.64 1.53 3mdyA1 LEU 176 HG 0.23 0.03 -0.03 -0.04 1.64 1.82 3mdyA1 LEU 176 HD13 0.46 -0.01 -0.06 -0.04 0.93 1.28 3mdyA1 LEU 176 HD23 -0.08 0.03 0.06 -0.04 0.89 0.87 3mdyA1 ARG 177 H 0.02 0.09 -0.14 -0.55 8.46 7.89 3mdyA1 ARG 177 HA 0.03 0.11 0.55 -0.75 4.34 4.27 3mdyA1 ASP 178 H 0.01 0.19 -0.10 -0.55 8.40 7.95 3mdyA1 ASP 178 HA 0.01 0.03 0.36 -0.75 4.63 4.28 3mdyA1 ASP 178 HB2 -0.00 0.13 0.15 -0.04 2.71 2.95 3mdyA1 ASP 178 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 3mdyA1 LEU 179 H 0.02 0.48 -0.24 -0.55 8.37 8.09 3mdyA1 LEU 179 HA 0.03 0.03 0.39 -0.75 4.35 4.05 3mdyA1 LEU 179 HB2 0.07 0.03 -0.07 -0.04 1.64 1.63 3mdyA1 LEU 179 HB3 0.09 -0.00 -0.13 -0.04 1.64 1.56 3mdyA1 LEU 179 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 3mdyA1 LEU 179 HD13 -0.02 0.05 -0.45 -0.04 0.93 0.46 3mdyA1 LEU 179 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 3mdyA1 ILE 180 H 0.05 0.54 -0.21 -0.55 8.25 8.07 3mdyA1 ILE 180 HA 0.04 0.10 0.45 -0.75 4.18 4.02 3mdyA1 ILE 180 HB 0.03 0.06 0.22 -0.04 1.89 2.16 3mdyA1 ILE 180 HG12 0.01 -0.01 -0.06 -0.04 1.49 1.39 3mdyA1 ILE 180 HG13 0.05 -0.05 -0.04 -0.04 1.21 1.12 3mdyA1 ILE 180 HG23 0.04 -0.00 -0.08 -0.04 0.93 0.84 3mdyA1 ILE 180 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 3mdyA1 GLU 181 H 0.03 0.69 0.00 -0.55 8.60 8.77 3mdyA1 GLU 181 HA 0.03 0.03 0.47 -0.75 4.29 4.07 3mdyA1 GLU 181 HB2 0.02 0.02 0.15 -0.04 2.09 2.24 3mdyA1 GLU 181 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.91 3mdyA1 GLU 181 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.30 3mdyA1 GLU 181 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 3mdyA1 GLN 182 H 0.02 0.74 -0.08 -0.55 8.47 8.60 3mdyA1 GLN 182 HA 0.02 -0.01 0.44 -0.75 4.36 4.06 3mdyA1 GLN 182 HB2 0.03 0.13 0.16 -0.04 2.15 2.43 3mdyA1 GLN 182 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 3mdyA1 GLN 182 HG2 0.01 -0.06 0.04 -0.04 2.40 2.34 3mdyA1 GLN 182 HG3 0.01 0.14 0.07 -0.04 2.39 2.57 3mdyA1 GLN 182 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.84 3mdyA1 GLN 182 HE22 0.01 -0.03 -0.07 -0.04 7.69 7.55 3mdyA1 SER 183 H 0.03 0.39 -0.30 -0.55 8.46 8.03 3mdyA1 SER 183 HA 0.03 0.01 0.52 -0.75 4.49 4.30 3mdyA1 SER 183 HB2 0.04 -0.05 0.07 -0.04 3.95 3.97 3mdyA1 SER 183 HB3 0.04 -0.08 0.14 -0.04 3.93 3.99 3mdyA1 GLN 184 H 0.03 0.46 -0.05 -0.55 8.47 8.37 3mdyA1 GLN 184 HA 0.04 0.15 0.63 -0.75 4.36 4.43 3mdyA1 GLN 184 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 3mdyA1 GLN 184 HB3 0.04 -0.09 0.02 -0.04 2.02 1.95 3mdyA1 GLN 184 HG2 0.06 0.29 0.13 -0.04 2.40 2.83 3mdyA1 GLN 184 HG3 0.05 0.14 0.10 -0.04 2.39 2.64 3mdyA1 GLN 184 HE21 0.05 -0.10 -0.03 -0.04 6.97 6.85 3mdyA1 GLN 184 HE22 0.04 0.04 -0.04 -0.04 7.69 7.69 3mdyA1 SER 185 H 0.02 0.35 -0.28 -0.55 8.46 8.01 3mdyA1 SER 185 HA 0.02 0.01 0.48 -0.75 4.49 4.25 3mdyA1 SER 185 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 3mdyA1 SER 185 HB3 0.02 -0.08 -0.00 -0.04 3.93 3.82 3mdyA1 SER 186 H 0.02 0.19 -0.28 -0.55 8.46 7.85 3mdyA1 SER 186 HA 0.02 -0.03 0.49 -0.75 4.49 4.22 3mdyA1 SER 186 HB2 0.02 -0.06 0.15 -0.04 3.95 4.02 3mdyA1 SER 186 HB3 0.02 0.27 0.25 -0.04 3.93 4.43 3mdyA1 GLY 187 H 0.03 0.37 0.09 -0.55 8.43 8.37 3mdyA1 GLY 187 HA2 0.03 0.16 0.04 -0.51 4.01 3.72 3mdyA1 GLY 187 HA3 0.02 0.14 0.88 -0.51 4.01 4.54 3mdyA1 SER 188 H 0.02 0.16 0.08 -0.55 8.46 8.17 3mdyA1 SER 188 HA 0.02 -0.01 0.41 -0.75 4.49 4.15 3mdyA1 SER 188 HB2 0.02 0.18 -0.03 -0.04 3.95 4.08 3mdyA1 SER 188 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 3mdyA1 GLY 189 H 0.03 0.42 0.17 -0.55 8.43 8.51 3mdyA1 GLY 189 HA2 0.03 0.18 0.49 -0.51 4.01 4.20 3mdyA1 GLY 189 HA3 0.05 -0.02 0.25 -0.51 4.01 3.78 3mdyA1 SER 190 H 0.05 0.27 0.19 -0.55 8.46 8.43 3mdyA1 SER 190 HA 0.11 0.01 0.66 -0.75 4.49 4.51 3mdyA1 SER 190 HB2 0.14 0.12 0.11 -0.04 3.95 4.28 3mdyA1 SER 190 HB3 0.18 -0.12 0.12 -0.04 3.93 4.07 3mdyA1 GLY 191 H 0.14 0.03 0.13 -0.55 8.43 8.18 3mdyA1 GLY 191 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 3mdyA1 GLY 191 HA3 0.15 0.10 0.50 -0.51 4.01 4.26 3mdyA1 LEU 192 H -0.09 0.58 0.26 -0.55 8.37 8.57 3mdyA1 LEU 192 HA 0.03 0.10 0.50 -0.75 4.35 4.23 3mdyA1 LEU 192 HB2 -0.06 -0.01 0.07 -0.04 1.64 1.59 3mdyA1 LEU 192 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 3mdyA1 LEU 192 HG -0.03 0.01 -0.01 -0.04 1.64 1.57 3mdyA1 LEU 192 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.73 3mdyA1 LEU 192 HD23 0.10 0.01 -0.17 -0.04 0.89 0.79 3mdyA1 PRO 193 HA 0.04 0.17 0.59 -0.51 4.44 4.73 3mdyA1 PRO 193 HB2 0.03 -0.14 0.01 -0.04 2.28 2.14 3mdyA1 PRO 193 HB3 0.03 0.13 0.15 -0.04 2.02 2.30 3mdyA1 PRO 193 HG2 0.04 -0.08 0.08 -0.04 2.03 2.02 3mdyA1 PRO 193 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 3mdyA1 PRO 193 HD2 0.05 0.04 0.19 -0.04 3.68 3.92 3mdyA1 PRO 193 HD3 0.04 0.24 0.18 -0.04 3.65 4.07 3mdyA1 LEU 194 H 0.03 0.20 0.17 -0.55 8.37 8.22 3mdyA1 LEU 194 HA 0.03 0.13 0.35 -0.75 4.35 4.10 3mdyA1 LEU 194 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 3mdyA1 LEU 194 HB3 0.02 -0.08 0.17 -0.04 1.64 1.71 3mdyA1 LEU 194 HG 0.02 -0.02 -0.31 -0.04 1.64 1.29 3mdyA1 LEU 194 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3mdyA1 LEU 194 HD23 0.02 0.01 -0.01 -0.04 0.89 0.86 3mdyA1 LEU 195 H 0.02 0.12 -0.09 -0.55 8.37 7.87 3mdyA1 LEU 195 HA 0.02 0.07 0.27 -0.75 4.35 3.95 3mdyA1 LEU 195 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 3mdyA1 LEU 195 HB3 0.02 0.06 -0.04 -0.04 1.64 1.63 3mdyA1 LEU 195 HG 0.02 0.03 0.01 -0.04 1.64 1.66 3mdyA1 LEU 195 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 3mdyA1 LEU 195 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3mdyA1 VAL 196 H 0.03 0.12 -0.44 -0.55 8.24 7.40 3mdyA1 VAL 196 HA 0.06 0.07 0.52 -0.75 4.13 4.03 3mdyA1 VAL 196 HB 0.05 0.13 0.05 -0.04 2.12 2.31 3mdyA1 VAL 196 HG13 0.16 -0.01 -0.14 -0.04 0.97 0.94 3mdyA1 VAL 196 HG23 0.07 -0.02 -0.03 -0.04 0.95 0.94 3mdyA1 GLN 197 H -0.01 0.62 -0.07 -0.55 8.47 8.46 3mdyA1 GLN 197 HA -0.15 -0.04 0.36 -0.75 4.36 3.77 3mdyA1 GLN 197 HB2 -0.00 0.18 0.22 -0.04 2.15 2.50 3mdyA1 GLN 197 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 3mdyA1 GLN 197 HG2 -0.10 -0.06 0.16 -0.04 2.40 2.36 3mdyA1 GLN 197 HG3 -0.00 0.20 -0.26 -0.04 2.39 2.29 3mdyA1 GLN 197 HE21 0.19 -0.03 -0.02 -0.04 6.97 7.07 3mdyA1 GLN 197 HE22 0.09 0.53 -0.06 -0.04 7.69 8.21 3mdyA1 ARG 198 H -0.02 0.50 -0.28 -0.55 8.46 8.10 3mdyA1 ARG 198 HA -0.04 0.00 0.48 -0.75 4.34 4.03 3mdyA1 ARG 198 HB2 -0.00 0.07 0.08 -0.04 1.90 2.00 3mdyA1 ARG 198 HB3 -0.01 -0.06 0.20 -0.04 1.80 1.90 3mdyA1 ARG 198 HG2 0.01 0.16 0.04 -0.04 1.67 1.84 3mdyA1 ARG 198 HG3 0.02 -0.05 0.01 -0.04 1.67 1.61 3mdyA1 ARG 198 HD2 0.02 0.06 0.00 -0.04 3.22 3.26 3mdyA1 ARG 198 HD3 0.06 0.04 0.03 -0.04 3.22 3.30 3mdyA1 THR 199 H -0.06 0.51 -0.61 -0.55 8.28 7.57 3mdyA1 THR 199 HA -0.00 0.14 0.84 -0.75 4.39 4.62 3mdyA1 THR 199 HB 0.10 -0.08 0.09 -0.04 4.32 4.39 3mdyA1 THR 199 HG23 0.05 0.05 0.01 -0.04 1.22 1.29 3mdyA1 ILE 200 H -0.18 0.42 -0.00 -0.55 8.25 7.94 3mdyA1 ILE 200 HA -0.44 0.09 0.09 -0.75 4.18 3.16 3mdyA1 ILE 200 HB -0.36 0.11 0.09 -0.04 1.89 1.69 3mdyA1 ILE 200 HG12 -1.80 -0.05 -0.10 -0.04 1.49 -0.51 3mdyA1 ILE 200 HG13 -0.47 0.16 0.04 -0.04 1.21 0.89 3mdyA1 ILE 200 HG23 -0.76 -0.02 -0.23 -0.04 0.93 -0.13 3mdyA1 ILE 200 HD13 -0.64 -0.01 -0.10 -0.04 0.88 0.09 3mdyA1 ALA 201 H -0.16 0.15 -0.07 -0.55 8.40 7.77 3mdyA1 ALA 201 HA -0.07 0.04 0.13 -0.75 4.34 3.70 3mdyA1 ALA 201 HB3 -0.40 0.01 -0.15 -0.04 1.41 0.83 3mdyA1 LYS 202 H -0.09 0.11 -0.37 -0.55 8.42 7.52 3mdyA1 LYS 202 HA -0.05 0.06 0.43 -0.75 4.32 4.01 3mdyA1 LYS 202 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.79 3mdyA1 LYS 202 HB3 -0.02 0.06 -0.00 -0.04 1.79 1.78 3mdyA1 LYS 202 HG2 0.02 0.06 -0.30 -0.04 1.46 1.20 3mdyA1 LYS 202 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.42 3mdyA1 LYS 202 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 3mdyA1 LYS 202 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 3mdyA1 LYS 202 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 3mdyA1 LYS 202 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 3mdyA1 GLN 203 H 0.01 0.26 -0.32 -0.55 8.47 7.87 3mdyA1 GLN 203 HA 0.11 0.14 0.78 -0.75 4.36 4.63 3mdyA1 GLN 203 HB2 0.37 0.03 0.06 -0.04 2.15 2.57 3mdyA1 GLN 203 HB3 0.38 -0.12 0.07 -0.04 2.02 2.31 3mdyA1 GLN 203 HG2 0.13 -0.03 -0.04 -0.04 2.40 2.42 3mdyA1 GLN 203 HG3 0.12 0.09 -0.03 -0.04 2.39 2.53 3mdyA1 GLN 203 HE21 0.14 -0.04 -0.01 -0.04 6.97 7.02 3mdyA1 GLN 203 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.73 3mdyA1 ILE 204 H 0.04 0.39 -0.07 -0.55 8.25 8.05 3mdyA1 ILE 204 HA 0.23 0.08 0.44 -0.75 4.18 4.17 3mdyA1 ILE 204 HB 0.08 0.08 -0.04 -0.04 1.89 1.98 3mdyA1 ILE 204 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.28 3mdyA1 ILE 204 HG13 -0.20 0.05 -0.19 -0.04 1.21 0.83 3mdyA1 ILE 204 HG23 0.03 -0.06 -0.53 -0.04 0.93 0.32 3mdyA1 ILE 204 HD13 -0.05 -0.03 -0.27 -0.04 0.88 0.49 3mdyA1 GLN 205 H 0.11 0.53 0.33 -0.55 8.47 8.90 3mdyA1 GLN 205 HA 0.04 0.14 0.73 -0.75 4.36 4.52 3mdyA1 GLN 205 HB2 0.06 0.06 0.16 -0.04 2.15 2.39 3mdyA1 GLN 205 HB3 0.05 -0.16 0.20 -0.04 2.02 2.07 3mdyA1 GLN 205 HG2 0.04 0.10 -0.08 -0.04 2.40 2.42 3mdyA1 GLN 205 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 3mdyA1 GLN 205 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 3mdyA1 GLN 205 HE22 0.03 0.07 -0.06 -0.04 7.69 7.69 3mdyA1 MET 206 H 0.01 0.23 0.05 -0.55 8.47 8.21 3mdyA1 MET 206 HA 0.06 0.03 0.62 -0.75 4.52 4.48 3mdyA1 MET 206 HB2 -0.14 0.02 0.07 -0.04 2.15 2.06 3mdyA1 MET 206 HB3 -0.25 -0.03 -0.08 -0.04 2.03 1.63 3mdyA1 MET 206 HG2 -0.06 0.10 -0.14 -0.04 2.63 2.50 3mdyA1 MET 206 HG3 -0.26 -0.00 -0.09 -0.04 2.56 2.17 3mdyA1 MET 206 HE3 -0.67 -0.01 -0.16 -0.04 2.10 1.22 3mdyA1 VAL 207 H 0.21 0.61 0.38 -0.55 8.24 8.88 3mdyA1 VAL 207 HA 0.12 0.15 0.71 -0.75 4.13 4.35 3mdyA1 VAL 207 HB 0.02 0.06 0.10 -0.04 2.12 2.26 3mdyA1 VAL 207 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 3mdyA1 VAL 207 HG23 0.02 0.00 -0.17 -0.04 0.95 0.77 3mdyA1 LYS 208 H 0.16 0.33 0.29 -0.55 8.42 8.65 3mdyA1 LYS 208 HA -0.32 0.08 0.46 -0.75 4.32 3.78 3mdyA1 LYS 208 HB2 -0.25 0.05 0.11 -0.04 1.87 1.74 3mdyA1 LYS 208 HB3 -0.08 0.16 -0.04 -0.04 1.79 1.78 3mdyA1 LYS 208 HG2 -0.08 -0.10 -0.13 -0.04 1.46 1.11 3mdyA1 LYS 208 HG3 -0.17 -0.02 -0.27 -0.04 1.46 0.96 3mdyA1 LYS 208 HD2 -0.10 0.07 -0.04 -0.04 1.69 1.59 3mdyA1 LYS 208 HD3 -0.06 0.01 -0.07 -0.04 1.68 1.52 3mdyA1 LYS 208 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 3mdyA1 LYS 208 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 3mdyA1 GLN 209 H -1.17 0.15 0.17 -0.55 8.47 7.07 3mdyA1 GLN 209 HA -1.63 0.07 0.69 -0.75 4.36 2.73 3mdyA1 GLN 209 HB2 -1.33 -0.01 0.12 -0.04 2.15 0.88 3mdyA1 GLN 209 HB3 -0.62 0.01 0.16 -0.04 2.02 1.53 3mdyA1 GLN 209 HG2 -0.30 -0.02 -0.08 -0.04 2.40 1.96 3mdyA1 GLN 209 HG3 -0.43 0.11 0.21 -0.04 2.39 2.24 3mdyA1 GLN 209 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 3mdyA1 GLN 209 HE22 -0.05 0.20 0.04 -0.04 7.69 7.84 3mdyA1 ILE 210 H -0.30 0.64 0.52 -0.55 8.25 8.56 3mdyA1 ILE 210 HA -0.12 0.23 0.97 -0.75 4.18 4.51 3mdyA1 ILE 210 HB 0.07 -0.01 0.03 -0.04 1.89 1.94 3mdyA1 ILE 210 HG12 -0.02 -0.07 -0.38 -0.04 1.49 0.98 3mdyA1 ILE 210 HG13 0.03 0.01 -0.34 -0.04 1.21 0.86 3mdyA1 ILE 210 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 3mdyA1 ILE 210 HD13 0.21 -0.01 -0.23 -0.04 0.88 0.82 3mdyA1 GLY 211 H -0.12 0.38 0.36 -0.55 8.43 8.50 3mdyA1 GLY 211 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 3mdyA1 GLY 211 HA3 -0.01 0.08 0.52 -0.51 4.01 4.09 3mdyA1 LYS 212 H -0.01 0.26 0.23 -0.55 8.42 8.35 3mdyA1 LYS 212 HA 0.00 0.10 0.98 -0.75 4.32 4.64 3mdyA1 LYS 212 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 3mdyA1 LYS 212 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.71 3mdyA1 LYS 212 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 3mdyA1 LYS 212 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 3mdyA1 LYS 212 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 3mdyA1 LYS 212 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 3mdyA1 LYS 212 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 3mdyA1 LYS 212 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3mdyA1 GLY 213 H -0.01 0.61 0.32 -0.55 8.43 8.80 3mdyA1 GLY 213 HA2 0.01 0.10 0.62 -0.51 4.01 4.23 3mdyA1 GLY 213 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 3mdyA1 ARG 214 H 0.00 0.11 0.09 -0.55 8.46 8.11 3mdyA1 ARG 214 HA -0.19 0.03 0.50 -0.75 4.34 3.94 3mdyA1 ARG 214 HB2 -0.10 0.03 0.09 -0.04 1.90 1.88 3mdyA1 ARG 214 HB3 -0.04 -0.05 0.11 -0.04 1.80 1.77 3mdyA1 ARG 214 HG2 -0.24 0.02 -0.08 -0.04 1.67 1.33 3mdyA1 ARG 214 HG3 -1.23 0.04 -0.17 -0.04 1.67 0.27 3mdyA1 ARG 214 HD2 -0.46 0.03 -0.02 -0.04 3.22 2.73 3mdyA1 ARG 214 HD3 -0.44 -0.03 0.04 -0.04 3.22 2.75 3mdyA1 TYR 215 H -0.13 0.13 0.20 -0.55 8.29 7.94 3mdyA1 TYR 215 HA 0.11 -0.01 0.34 -0.75 4.56 4.25 3mdyA1 TYR 215 HB2 0.35 0.19 0.04 -0.04 3.06 3.60 3mdyA1 TYR 215 HB3 0.28 -0.05 0.21 -0.04 2.98 3.37 3mdyA1 TYR 215 HD2 0.16 0.03 -0.07 -0.04 7.15 7.24 3mdyA1 TYR 215 HE2 0.09 0.06 -0.07 -0.04 6.85 6.89 3mdyA1 GLY 216 H -0.02 0.37 -0.44 -0.55 8.43 7.80 3mdyA1 GLY 216 HA2 -0.05 -0.01 0.45 -0.51 4.01 3.90 3mdyA1 GLY 216 HA3 -0.44 0.16 0.34 -0.51 4.01 3.56 3mdyA1 GLU 217 H 0.01 0.19 0.23 -0.55 8.60 8.48 3mdyA1 GLU 217 HA 0.05 0.06 0.81 -0.75 4.29 4.45 3mdyA1 GLU 217 HB2 0.28 -0.01 0.10 -0.04 2.09 2.42 3mdyA1 GLU 217 HB3 0.24 0.06 0.11 -0.04 1.99 2.36 3mdyA1 GLU 217 HG2 0.12 0.02 0.09 -0.04 2.34 2.53 3mdyA1 GLU 217 HG3 0.15 -0.04 0.09 -0.04 2.34 2.50 3mdyA1 VAL 218 H 0.03 0.57 0.25 -0.55 8.24 8.55 3mdyA1 VAL 218 HA 0.09 0.27 0.96 -0.75 4.13 4.71 3mdyA1 VAL 218 HB 0.02 -0.12 -0.20 -0.04 2.12 1.78 3mdyA1 VAL 218 HG13 0.07 -0.00 -0.28 -0.04 0.97 0.72 3mdyA1 VAL 218 HG23 0.03 0.01 -0.36 -0.04 0.95 0.59 3mdyA1 TRP 219 H 0.23 0.77 0.33 -0.55 7.97 8.76 3mdyA1 TRP 219 HA -0.04 0.08 1.03 -0.75 4.62 4.93 3mdyA1 TRP 219 HB2 -0.15 0.05 0.01 -0.04 3.23 3.10 3mdyA1 TRP 219 HB3 -0.10 0.07 -0.12 -0.04 3.23 3.04 3mdyA1 TRP 219 HD1 -0.09 -0.05 -0.48 -0.04 7.22 6.57 3mdyA1 TRP 219 HE1 -0.02 -0.02 -0.09 -0.04 10.20 10.03 3mdyA1 TRP 219 HE3 -0.05 -0.00 -0.27 -0.04 7.59 7.22 3mdyA1 TRP 219 HZ2 0.01 0.01 -0.05 -0.04 7.44 7.37 3mdyA1 TRP 219 HZ3 -0.02 0.17 -0.42 -0.04 7.13 6.83 3mdyA1 TRP 219 HH2 0.00 0.05 -0.08 -0.04 7.19 7.12 3mdyA1 MET 220 H -0.02 0.61 0.33 -0.55 8.47 8.84 3mdyA1 MET 220 HA -0.10 0.25 1.06 -0.75 4.52 4.98 3mdyA1 MET 220 HB2 -0.42 -0.02 0.09 -0.04 2.15 1.76 3mdyA1 MET 220 HB3 -0.15 -0.02 0.18 -0.04 2.03 2.00 3mdyA1 MET 220 HG2 -0.19 0.11 -0.38 -0.04 2.63 2.13 3mdyA1 MET 220 HG3 -0.66 -0.02 0.02 -0.04 2.56 1.86 3mdyA1 MET 220 HE3 -0.33 -0.00 -0.04 -0.04 2.10 1.68 3mdyA1 GLY 221 H -0.04 0.66 0.28 -0.55 8.43 8.79 3mdyA1 GLY 221 HA2 0.04 0.20 1.00 -0.51 4.01 4.73 3mdyA1 GLY 221 HA3 0.02 -0.02 0.20 -0.51 4.01 3.70 3mdyA1 LYS 222 H 0.06 0.61 0.28 -0.55 8.42 8.81 3mdyA1 LYS 222 HA 0.05 0.37 0.79 -0.75 4.32 4.78 3mdyA1 LYS 222 HB2 0.04 0.01 0.08 -0.04 1.87 1.96 3mdyA1 LYS 222 HB3 0.03 -0.10 -0.16 -0.04 1.79 1.52 3mdyA1 LYS 222 HG2 -0.01 0.03 -0.30 -0.04 1.46 1.14 3mdyA1 LYS 222 HG3 -0.01 -0.02 -0.31 -0.04 1.46 1.08 3mdyA1 LYS 222 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 3mdyA1 LYS 222 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 3mdyA1 LYS 222 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.90 3mdyA1 LYS 222 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3mdyA1 TRP 223 H 0.18 0.72 0.11 -0.55 7.97 8.44 3mdyA1 TRP 223 HA -0.01 0.20 0.92 -0.75 4.62 4.98 3mdyA1 TRP 223 HB2 -0.01 -0.01 -0.23 -0.04 3.23 2.94 3mdyA1 TRP 223 HB3 -0.02 0.02 -0.01 -0.04 3.23 3.19 3mdyA1 TRP 223 HD1 0.00 0.10 -0.21 -0.04 7.22 7.07 3mdyA1 TRP 223 HE1 -0.00 0.04 -0.09 -0.04 10.20 10.11 3mdyA1 TRP 223 HE3 -0.02 -0.03 -0.12 -0.04 7.59 7.38 3mdyA1 TRP 223 HZ2 -0.01 0.03 -0.11 -0.04 7.44 7.31 3mdyA1 TRP 223 HZ3 -0.03 -0.02 -0.10 -0.04 7.13 6.94 3mdyA1 TRP 223 HH2 -0.01 0.00 -0.10 -0.04 7.19 7.04 3mdyA1 ARG 224 H -0.32 0.24 0.07 -0.55 8.46 7.90 3mdyA1 ARG 224 HA -0.30 0.06 0.32 -0.75 4.34 3.66 3mdyA1 ARG 224 HB2 -0.64 0.17 0.17 -0.04 1.90 1.55 3mdyA1 ARG 224 HB3 -0.42 0.01 0.22 -0.04 1.80 1.57 3mdyA1 ARG 224 HG2 -0.69 0.02 0.03 -0.04 1.67 0.99 3mdyA1 ARG 224 HG3 -2.22 -0.06 -0.19 -0.04 1.67 -0.84 3mdyA1 ARG 224 HD2 -0.99 0.09 0.01 -0.04 3.22 2.29 3mdyA1 ARG 224 HD3 -0.51 -0.01 0.03 -0.04 3.22 2.69 3mdyA1 GLY 225 H -0.06 0.08 -0.31 -0.55 8.43 7.59 3mdyA1 GLY 225 HA2 -0.03 0.01 0.19 -0.51 4.01 3.67 3mdyA1 GLY 225 HA3 -0.06 0.10 0.26 -0.51 4.01 3.80 3mdyA1 GLU 226 H -0.02 0.35 -0.64 -0.55 8.60 7.74 3mdyA1 GLU 226 HA 0.01 0.09 0.76 -0.75 4.29 4.40 3mdyA1 GLU 226 HB2 -0.03 0.17 0.05 -0.04 2.09 2.25 3mdyA1 GLU 226 HB3 0.06 0.00 -0.05 -0.04 1.99 1.96 3mdyA1 GLU 226 HG2 0.03 0.03 0.07 -0.04 2.34 2.43 3mdyA1 GLU 226 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 3mdyA1 LYS 227 H 0.02 0.11 0.18 -0.55 8.42 8.18 3mdyA1 LYS 227 HA -0.04 0.29 0.80 -0.75 4.32 4.62 3mdyA1 LYS 227 HB2 0.08 -0.06 0.17 -0.04 1.87 2.02 3mdyA1 LYS 227 HB3 -0.24 0.01 0.02 -0.04 1.79 1.54 3mdyA1 LYS 227 HG2 -0.13 0.06 -0.00 -0.04 1.46 1.34 3mdyA1 LYS 227 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.44 3mdyA1 LYS 227 HD2 0.09 -0.04 0.02 -0.04 1.69 1.72 3mdyA1 LYS 227 HD3 -0.15 0.00 -0.02 -0.04 1.68 1.47 3mdyA1 LYS 227 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 3mdyA1 LYS 227 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3mdyA1 VAL 228 H -0.02 0.64 0.38 -0.55 8.24 8.69 3mdyA1 VAL 228 HA 0.07 0.04 0.63 -0.75 4.13 4.11 3mdyA1 VAL 228 HB 0.01 0.15 0.08 -0.04 2.12 2.31 3mdyA1 VAL 228 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 3mdyA1 VAL 228 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.64 3mdyA1 ALA 229 H 0.04 0.71 0.10 -0.55 8.40 8.71 3mdyA1 ALA 229 HA 0.06 0.28 1.10 -0.75 4.34 5.03 3mdyA1 ALA 229 HB3 0.13 -0.02 -0.02 -0.04 1.41 1.46 3mdyA1 VAL 230 H 0.05 0.72 0.27 -0.55 8.24 8.73 3mdyA1 VAL 230 HA -0.05 0.28 0.99 -0.75 4.13 4.60 3mdyA1 VAL 230 HB -0.18 -0.07 -0.02 -0.04 2.12 1.82 3mdyA1 VAL 230 HG13 -0.67 0.00 -0.30 -0.04 0.97 -0.04 3mdyA1 VAL 230 HG23 -0.12 0.01 -0.42 -0.04 0.95 0.39 3mdyA1 LYS 231 H 0.04 0.71 0.27 -0.55 8.42 8.89 3mdyA1 LYS 231 HA -0.02 0.21 0.93 -0.75 4.32 4.68 3mdyA1 LYS 231 HB2 0.06 -0.05 0.05 -0.04 1.87 1.89 3mdyA1 LYS 231 HB3 0.16 -0.04 0.16 -0.04 1.79 2.02 3mdyA1 LYS 231 HG2 -0.65 0.04 -0.36 -0.04 1.46 0.44 3mdyA1 LYS 231 HG3 -0.15 0.07 -0.25 -0.04 1.46 1.09 3mdyA1 LYS 231 HD2 0.09 -0.07 -0.08 -0.04 1.69 1.58 3mdyA1 LYS 231 HD3 0.25 -0.02 -0.09 -0.04 1.68 1.78 3mdyA1 LYS 231 HE2 -0.40 0.08 -0.27 -0.04 2.99 2.36 3mdyA1 LYS 231 HE3 -0.06 -0.11 -0.23 -0.04 2.99 2.55 3mdyA1 VAL 232 H -0.13 0.73 0.24 -0.55 8.24 8.52 3mdyA1 VAL 232 HA -0.04 0.22 0.65 -0.75 4.13 4.21 3mdyA1 VAL 232 HB -0.17 -0.08 0.11 -0.04 2.12 1.94 3mdyA1 VAL 232 HG13 -0.26 -0.01 -0.17 -0.04 0.97 0.50 3mdyA1 VAL 232 HG23 -0.46 0.02 -0.20 -0.04 0.95 0.28 3mdyA1 PHE 233 H 0.17 0.71 0.42 -0.55 8.34 9.08 3mdyA1 PHE 233 HA 0.01 0.21 1.05 -0.75 4.62 5.13 3mdyA1 PHE 233 HB2 -0.09 -0.10 0.05 -0.04 3.15 2.96 3mdyA1 PHE 233 HB3 0.07 0.07 0.04 -0.04 3.06 3.20 3mdyA1 PHE 233 HD2 0.19 0.15 -0.03 -0.04 7.28 7.55 3mdyA1 PHE 233 HE2 0.32 0.00 -0.16 -0.04 7.38 7.50 3mdyA1 PHE 233 HZ 0.24 -0.06 -0.15 -0.04 7.32 7.32 3mdyA1 PHE 234 H 0.22 0.14 0.21 -0.55 8.34 8.36 3mdyA1 PHE 234 HA 0.03 0.41 0.96 -0.75 4.62 5.27 3mdyA1 PHE 234 HB2 0.03 -0.06 0.12 -0.04 3.15 3.19 3mdyA1 PHE 234 HB3 -0.04 -0.04 0.16 -0.04 3.06 3.10 3mdyA1 PHE 234 HD2 0.02 0.07 0.02 -0.04 7.28 7.35 3mdyA1 PHE 234 HE2 0.20 0.01 -0.03 -0.04 7.38 7.52 3mdyA1 PHE 234 HZ 0.22 -0.01 -0.03 -0.04 7.32 7.46 3mdyA1 THR 235 H 0.16 0.35 0.13 -0.55 8.28 8.38 3mdyA1 THR 235 HA 0.01 0.06 0.15 -0.75 4.39 3.86 3mdyA1 THR 235 HB 0.01 0.11 0.05 -0.04 4.32 4.45 3mdyA1 THR 235 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 3mdyA1 THR 236 H 0.07 0.11 -0.15 -0.55 8.28 7.77 3mdyA1 THR 236 HA 0.01 0.12 0.67 -0.75 4.39 4.44 3mdyA1 THR 236 HB 0.01 0.04 0.03 -0.04 4.32 4.36 3mdyA1 THR 236 HG23 -0.04 0.01 0.06 -0.04 1.22 1.22 3mdyA1 GLU 237 H 0.15 0.48 -0.24 -0.55 8.60 8.44 3mdyA1 GLU 237 HA 0.01 0.15 0.86 -0.75 4.29 4.56 3mdyA1 GLU 237 HB2 0.33 0.10 0.22 -0.04 2.09 2.70 3mdyA1 GLU 237 HB3 0.28 -0.05 0.25 -0.04 1.99 2.43 3mdyA1 GLU 237 HG2 0.26 0.05 0.11 -0.04 2.34 2.72 3mdyA1 GLU 237 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 3mdyA1 GLU 238 H 0.07 0.45 -0.48 -0.55 8.60 8.09 3mdyA1 GLU 238 HA 0.12 0.04 0.33 -0.75 4.29 4.02 3mdyA1 GLU 238 HB2 0.07 0.06 0.14 -0.04 2.09 2.32 3mdyA1 GLU 238 HB3 0.10 0.03 0.11 -0.04 1.99 2.19 3mdyA1 GLU 238 HG2 0.43 -0.01 -0.20 -0.04 2.34 2.52 3mdyA1 GLU 238 HG3 0.43 -0.04 -0.01 -0.04 2.34 2.67 3mdyA1 ALA 239 H 0.05 0.19 -0.17 -0.55 8.40 7.92 3mdyA1 ALA 239 HA 0.08 0.07 0.28 -0.75 4.34 4.02 3mdyA1 ALA 239 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 3mdyA1 SER 240 H 0.00 0.14 -0.38 -0.55 8.46 7.67 3mdyA1 SER 240 HA 0.05 0.12 0.51 -0.75 4.49 4.41 3mdyA1 SER 240 HB2 0.16 0.16 0.07 -0.04 3.95 4.29 3mdyA1 SER 240 HB3 0.34 -0.01 -0.01 -0.04 3.93 4.21 3mdyA1 TRP 241 H -0.17 0.42 -0.08 -0.55 7.97 7.59 3mdyA1 TRP 241 HA -1.02 0.00 0.48 -0.75 4.62 3.34 3mdyA1 TRP 241 HB2 -1.28 0.00 0.04 -0.04 3.23 1.95 3mdyA1 TRP 241 HB3 -0.37 0.13 0.15 -0.04 3.23 3.10 3mdyA1 TRP 241 HD1 -0.10 0.01 -0.24 -0.04 7.22 6.85 3mdyA1 TRP 241 HE1 0.03 0.34 -0.19 -0.04 10.20 10.33 3mdyA1 TRP 241 HE3 -0.34 0.06 -0.07 -0.04 7.59 7.20 3mdyA1 TRP 241 HZ2 -0.12 -0.03 -0.18 -0.04 7.44 7.07 3mdyA1 TRP 241 HZ3 -0.65 -0.01 -0.09 -0.04 7.13 6.35 3mdyA1 TRP 241 HH2 -0.24 -0.00 -0.13 -0.04 7.19 6.77 3mdyA1 PHE 242 H 0.29 0.69 -0.09 -0.55 8.34 8.68 3mdyA1 PHE 242 HA -0.50 -0.00 0.30 -0.75 4.62 3.66 3mdyA1 PHE 242 HB2 -0.02 0.07 0.16 -0.04 3.15 3.32 3mdyA1 PHE 242 HB3 -0.10 0.02 -0.08 -0.04 3.06 2.86 3mdyA1 PHE 242 HD2 0.06 0.06 -0.08 -0.04 7.28 7.28 3mdyA1 PHE 242 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.38 3mdyA1 PHE 242 HZ 0.12 -0.01 -0.05 -0.04 7.32 7.34 3mdyA1 ARG 243 H 0.06 0.61 -0.04 -0.55 8.46 8.53 3mdyA1 ARG 243 HA -0.02 0.00 0.34 -0.75 4.34 3.90 3mdyA1 ARG 243 HB2 0.02 0.04 0.23 -0.04 1.90 2.15 3mdyA1 ARG 243 HB3 0.00 0.08 -0.03 -0.04 1.80 1.80 3mdyA1 ARG 243 HG2 -0.02 -0.03 0.05 -0.04 1.67 1.62 3mdyA1 ARG 243 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 3mdyA1 ARG 243 HD2 -0.01 0.08 -0.01 -0.04 3.22 3.23 3mdyA1 ARG 243 HD3 -0.01 -0.09 -0.00 -0.04 3.22 3.08 3mdyA1 GLU 244 H -0.05 0.60 -0.22 -0.55 8.60 8.39 3mdyA1 GLU 244 HA -0.03 0.09 0.24 -0.75 4.29 3.84 3mdyA1 GLU 244 HB2 0.15 0.02 0.05 -0.04 2.09 2.27 3mdyA1 GLU 244 HB3 0.12 0.07 0.09 -0.04 1.99 2.23 3mdyA1 GLU 244 HG2 0.40 0.05 -0.17 -0.04 2.34 2.57 3mdyA1 GLU 244 HG3 0.09 -0.09 -0.12 -0.04 2.34 2.17 3mdyA1 THR 245 H -0.29 0.67 -0.10 -0.55 8.28 8.00 3mdyA1 THR 245 HA -0.19 -0.04 0.39 -0.75 4.39 3.79 3mdyA1 THR 245 HB -0.76 0.11 0.08 -0.04 4.32 3.70 3mdyA1 THR 245 HG23 -0.41 -0.02 -0.10 -0.04 1.22 0.65 3mdyA1 GLU 246 H -0.22 0.59 -0.19 -0.55 8.60 8.23 3mdyA1 GLU 246 HA -0.18 -0.01 0.32 -0.75 4.29 3.67 3mdyA1 GLU 246 HB2 -0.09 0.12 0.12 -0.04 2.09 2.20 3mdyA1 GLU 246 HB3 -0.08 -0.03 -0.07 -0.04 1.99 1.76 3mdyA1 GLU 246 HG2 -0.07 -0.06 -0.01 -0.04 2.34 2.17 3mdyA1 GLU 246 HG3 -0.09 0.11 0.04 -0.04 2.34 2.36 3mdyA1 ILE 247 H -0.13 0.50 -0.16 -0.55 8.25 7.91 3mdyA1 ILE 247 HA -0.12 0.02 0.40 -0.75 4.18 3.73 3mdyA1 ILE 247 HB -0.20 0.07 0.14 -0.04 1.89 1.86 3mdyA1 ILE 247 HG12 -0.09 0.12 0.09 -0.04 1.49 1.56 3mdyA1 ILE 247 HG13 -0.11 0.07 -0.01 -0.04 1.21 1.13 3mdyA1 ILE 247 HG23 -0.20 -0.02 -0.17 -0.04 0.93 0.50 3mdyA1 ILE 247 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 3mdyA1 TYR 248 H -0.13 0.54 -0.08 -0.55 8.29 8.07 3mdyA1 TYR 248 HA -0.10 0.01 0.36 -0.75 4.56 4.06 3mdyA1 TYR 248 HB2 -0.46 0.10 0.12 -0.04 3.06 2.77 3mdyA1 TYR 248 HB3 -0.57 -0.07 -0.05 -0.04 2.98 2.25 3mdyA1 TYR 248 HD2 0.03 0.08 -0.08 -0.04 7.15 7.15 3mdyA1 TYR 248 HE2 0.11 0.01 -0.03 -0.04 6.85 6.91 3mdyA1 GLN 249 H -0.32 0.48 -0.33 -0.55 8.47 7.75 3mdyA1 GLN 249 HA -0.18 0.02 0.65 -0.75 4.36 4.11 3mdyA1 GLN 249 HB2 -0.24 0.08 0.08 -0.04 2.15 2.04 3mdyA1 GLN 249 HB3 -0.12 -0.10 0.11 -0.04 2.02 1.86 3mdyA1 GLN 249 HG2 -0.23 0.15 -0.01 -0.04 2.40 2.27 3mdyA1 GLN 249 HG3 -0.87 0.01 -0.05 -0.04 2.39 1.45 3mdyA1 GLN 249 HE21 -0.11 -0.09 -0.06 -0.04 6.97 6.67 3mdyA1 GLN 249 HE22 -0.17 0.08 -0.07 -0.04 7.69 7.49 3mdyA1 THR 250 H -0.10 0.46 -0.34 -0.55 8.28 7.75 3mdyA1 THR 250 HA -0.05 -0.07 0.46 -0.75 4.39 3.98 3mdyA1 THR 250 HB -0.05 0.13 0.10 -0.04 4.32 4.45 3mdyA1 THR 250 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.97 3mdyA1 VAL 251 H -0.02 0.09 0.19 -0.55 8.24 7.95 3mdyA1 VAL 251 HA 0.01 0.12 0.57 -0.75 4.13 4.08 3mdyA1 VAL 251 HB 0.01 -0.05 0.10 -0.04 2.12 2.14 3mdyA1 VAL 251 HG13 -0.00 0.02 0.11 -0.04 0.97 1.06 3mdyA1 VAL 251 HG23 -0.01 -0.04 -0.19 -0.04 0.95 0.67 3mdyA1 LEU 252 H 0.04 0.13 0.21 -0.55 8.37 8.20 3mdyA1 LEU 252 HA 0.08 -0.02 0.29 -0.75 4.35 3.94 3mdyA1 LEU 252 HB2 0.02 0.31 -0.19 -0.04 1.64 1.75 3mdyA1 LEU 252 HB3 0.08 -0.02 0.16 -0.04 1.64 1.82 3mdyA1 LEU 252 HG 0.03 -0.05 -0.14 -0.04 1.64 1.44 3mdyA1 LEU 252 HD13 0.03 0.00 -0.12 -0.04 0.93 0.80 3mdyA1 LEU 252 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 3mdyA1 MET 253 H 0.07 0.21 -0.32 -0.55 8.47 7.88 3mdyA1 MET 253 HA 0.18 0.13 0.38 -0.75 4.52 4.46 3mdyA1 MET 253 HB2 0.02 -0.01 -0.20 -0.04 2.15 1.92 3mdyA1 MET 253 HB3 0.06 0.12 0.03 -0.04 2.03 2.20 3mdyA1 MET 253 HG2 -0.02 0.15 -0.04 -0.04 2.63 2.69 3mdyA1 MET 253 HG3 0.08 -0.13 -0.18 -0.04 2.56 2.30 3mdyA1 MET 253 HE3 -0.08 -0.04 -0.12 -0.04 2.10 1.81 3mdyA1 ARG 254 H 0.10 -0.01 -0.02 -0.55 8.46 7.98 3mdyA1 ARG 254 HA 0.13 0.03 0.32 -0.75 4.34 4.07 3mdyA1 ARG 254 HB2 0.10 0.03 0.13 -0.04 1.90 2.12 3mdyA1 ARG 254 HB3 0.07 -0.01 0.04 -0.04 1.80 1.85 3mdyA1 ARG 254 HG2 0.05 -0.03 -0.22 -0.04 1.67 1.43 3mdyA1 ARG 254 HG3 0.09 -0.04 0.01 -0.04 1.67 1.69 3mdyA1 ARG 254 HD2 0.10 0.01 0.06 -0.04 3.22 3.35 3mdyA1 ARG 254 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 3mdyA1 HIS 255 H 0.09 0.24 0.15 -0.55 8.41 8.35 3mdyA1 HIS 255 HA -0.13 0.06 0.74 -0.75 4.63 4.55 3mdyA1 HIS 255 HB2 -0.59 0.36 -0.49 -0.04 3.26 2.50 3mdyA1 HIS 255 HB3 -0.22 -0.02 -0.08 -0.04 3.20 2.83 3mdyA1 HIS 255 HD2 -0.66 0.13 -0.02 -0.04 6.97 6.37 3mdyA1 HIS 255 HE1 -0.11 -0.01 -0.15 -0.04 7.75 7.44 3mdyA1 GLU 256 H -0.47 0.19 0.14 -0.55 8.60 7.91 3mdyA1 GLU 256 HA -0.01 0.08 0.25 -0.75 4.29 3.85 3mdyA1 GLU 256 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.07 3mdyA1 GLU 256 HB3 -0.13 0.01 0.11 -0.04 1.99 1.94 3mdyA1 GLU 256 HG2 -0.35 -0.03 0.04 -0.04 2.34 1.96 3mdyA1 GLU 256 HG3 -0.06 0.06 -0.23 -0.04 2.34 2.07 3mdyA1 ASN 257 H 0.62 0.05 -0.38 -0.55 8.53 8.28 3mdyA1 ASN 257 HA 0.05 0.33 1.04 -0.75 4.76 5.43 3mdyA1 ASN 257 HB2 0.09 -0.05 0.06 -0.04 2.88 2.94 3mdyA1 ASN 257 HB3 0.01 0.02 0.23 -0.04 2.79 3.00 3mdyA1 ASN 257 HD21 0.00 -0.16 -0.07 -0.04 7.03 6.77 3mdyA1 ASN 257 HD22 0.00 0.60 0.09 -0.04 7.74 8.39 3mdyA1 ILE 258 H 0.14 0.66 -0.11 -0.55 8.25 8.40 3mdyA1 ILE 258 HA 0.09 0.06 0.93 -0.75 4.18 4.50 3mdyA1 ILE 258 HB 0.13 0.01 0.08 -0.04 1.89 2.08 3mdyA1 ILE 258 HG12 -0.05 -0.18 -0.22 -0.04 1.49 1.01 3mdyA1 ILE 258 HG13 0.12 0.19 -0.04 -0.04 1.21 1.44 3mdyA1 ILE 258 HG23 0.14 0.06 -0.04 -0.04 0.93 1.05 3mdyA1 ILE 258 HD13 0.02 0.04 0.00 -0.04 0.88 0.89 3mdyA1 LEU 259 H 0.19 0.67 0.09 -0.55 8.37 8.78 3mdyA1 LEU 259 HA 0.20 -0.04 0.35 -0.75 4.35 4.10 3mdyA1 LEU 259 HB2 0.20 -0.01 -0.18 -0.04 1.64 1.61 3mdyA1 LEU 259 HB3 0.35 -0.01 0.04 -0.04 1.64 1.98 3mdyA1 LEU 259 HG 0.09 0.06 -0.29 -0.04 1.64 1.45 3mdyA1 LEU 259 HD13 0.20 0.02 -0.09 -0.04 0.93 1.02 3mdyA1 LEU 259 HD23 0.14 -0.02 -0.11 -0.04 0.89 0.87 3mdyA1 GLY 260 H 0.15 0.04 0.14 -0.55 8.43 8.22 3mdyA1 GLY 260 HA2 0.15 0.11 0.39 -0.51 4.01 4.15 3mdyA1 GLY 260 HA3 0.09 -0.03 0.32 -0.51 4.01 3.88 3mdyA1 PHE 261 H 0.23 0.21 0.20 -0.55 8.34 8.43 3mdyA1 PHE 261 HA -0.23 0.05 0.57 -0.75 4.62 4.25 3mdyA1 PHE 261 HB2 -0.13 0.03 0.02 -0.04 3.15 3.02 3mdyA1 PHE 261 HB3 0.04 0.04 -0.00 -0.04 3.06 3.10 3mdyA1 PHE 261 HD2 -0.17 -0.02 -0.40 -0.04 7.28 6.66 3mdyA1 PHE 261 HE2 -0.06 0.07 -0.18 -0.04 7.38 7.16 3mdyA1 PHE 261 HZ -0.08 -0.11 -0.17 -0.04 7.32 6.93 3mdyA1 ILE 262 H -0.73 0.63 0.41 -0.55 8.25 8.02 3mdyA1 ILE 262 HA -0.30 0.15 0.96 -0.75 4.18 4.23 3mdyA1 ILE 262 HB -0.28 0.04 -0.15 -0.04 1.89 1.46 3mdyA1 ILE 262 HG12 -0.08 0.02 -0.20 -0.04 1.49 1.20 3mdyA1 ILE 262 HG13 -0.13 -0.02 -0.39 -0.04 1.21 0.62 3mdyA1 ILE 262 HG23 -0.14 -0.01 -0.19 -0.04 0.93 0.54 3mdyA1 ILE 262 HD13 -0.02 0.00 -0.30 -0.04 0.88 0.52 3mdyA1 ALA 263 H -0.80 0.49 0.36 -0.55 8.40 7.90 3mdyA1 ALA 263 HA -0.38 0.14 0.67 -0.75 4.34 4.02 3mdyA1 ALA 263 HB3 -0.25 0.03 -0.11 -0.04 1.41 1.03 3mdyA1 ALA 264 H 0.09 0.26 0.20 -0.55 8.40 8.41 3mdyA1 ALA 264 HA 0.28 0.32 0.89 -0.75 4.34 5.07 3mdyA1 ALA 264 HB3 0.11 -0.00 0.08 -0.04 1.41 1.56 3mdyA1 ASP 265 H 0.30 0.49 0.31 -0.55 8.40 8.95 3mdyA1 ASP 265 HA 0.09 0.14 0.56 -0.75 4.63 4.66 3mdyA1 ASP 265 HB2 -0.04 0.20 -0.32 -0.04 2.71 2.50 3mdyA1 ASP 265 HB3 -0.09 -0.07 -0.05 -0.04 2.70 2.45 3mdyA1 ILE 266 H -0.14 0.28 0.22 -0.55 8.25 8.05 3mdyA1 ILE 266 HA -0.37 0.25 1.10 -0.75 4.18 4.40 3mdyA1 ILE 266 HB -0.14 -0.02 0.07 -0.04 1.89 1.76 3mdyA1 ILE 266 HG12 -0.69 0.04 -0.10 -0.04 1.49 0.70 3mdyA1 ILE 266 HG13 -0.14 -0.11 -0.43 -0.04 1.21 0.49 3mdyA1 ILE 266 HG23 -0.21 0.01 -0.14 -0.04 0.93 0.55 3mdyA1 ILE 266 HD13 -0.14 0.00 -0.08 -0.04 0.88 0.62 3mdyA1 LYS 267 H -0.33 0.81 0.39 -0.55 8.42 8.73 3mdyA1 LYS 267 HA -0.17 0.11 0.71 -0.75 4.32 4.22 3mdyA1 LYS 267 HB2 -0.35 -0.02 -0.18 -0.04 1.87 1.28 3mdyA1 LYS 267 HB3 -0.43 -0.00 -0.02 -0.04 1.79 1.30 3mdyA1 LYS 267 HG2 -0.12 -0.02 -0.08 -0.04 1.46 1.20 3mdyA1 LYS 267 HG3 -0.13 -0.01 0.03 -0.04 1.46 1.30 3mdyA1 LYS 267 HD2 -0.09 0.03 -0.05 -0.04 1.69 1.54 3mdyA1 LYS 267 HD3 -0.20 0.12 -0.15 -0.04 1.68 1.41 3mdyA1 LYS 267 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 3mdyA1 LYS 267 HE3 -0.19 -0.05 -0.10 -0.04 2.99 2.61 3mdyA1 GLY 268 H -0.08 0.14 0.14 -0.55 8.43 8.08 3mdyA1 GLY 268 HA2 -0.03 0.05 0.28 -0.51 4.01 3.81 3mdyA1 GLY 268 HA3 -0.00 0.15 0.23 -0.51 4.01 3.88 3mdyA1 THR 269 H 0.10 0.23 -0.04 -0.55 8.28 8.03 3mdyA1 THR 269 HA 0.03 0.19 0.90 -0.75 4.39 4.75 3mdyA1 THR 269 HB 0.02 0.02 -0.23 -0.04 4.32 4.09 3mdyA1 THR 269 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.24 3mdyA1 GLY 270 H 0.03 0.20 0.15 -0.55 8.43 8.27 3mdyA1 GLY 270 HA2 0.02 0.10 0.36 -0.51 4.01 3.98 3mdyA1 GLY 270 HA3 0.05 0.01 0.33 -0.51 4.01 3.89 3mdyA1 SER 271 H 0.01 0.16 0.23 -0.55 8.46 8.32 3mdyA1 SER 271 HA -0.11 0.05 0.37 -0.75 4.49 4.05 3mdyA1 SER 271 HB2 -0.32 0.02 0.14 -0.04 3.95 3.74 3mdyA1 SER 271 HB3 -0.13 -0.01 0.16 -0.04 3.93 3.90 3mdyA1 TRP 272 H 0.20 0.33 -0.18 -0.55 7.97 7.78 3mdyA1 TRP 272 HA 0.15 0.15 0.76 -0.75 4.62 4.92 3mdyA1 TRP 272 HB2 0.02 0.10 0.12 -0.04 3.23 3.43 3mdyA1 TRP 272 HB3 0.07 -0.02 0.14 -0.04 3.23 3.38 3mdyA1 TRP 272 HD1 0.00 -0.01 0.02 -0.04 7.22 7.19 3mdyA1 TRP 272 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.14 3mdyA1 TRP 272 HE3 0.22 0.02 0.03 -0.04 7.59 7.82 3mdyA1 TRP 272 HZ2 -0.02 -0.00 -0.01 -0.04 7.44 7.37 3mdyA1 TRP 272 HZ3 0.08 -0.01 -0.00 -0.04 7.13 7.15 3mdyA1 TRP 272 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.13 3mdyA1 THR 273 H 0.11 0.38 -0.47 -0.55 8.28 7.75 3mdyA1 THR 273 HA 0.04 0.00 0.17 -0.75 4.39 3.85 3mdyA1 THR 273 HB 0.00 -0.12 -0.02 -0.04 4.32 4.14 3mdyA1 THR 273 HG23 -0.10 0.02 -0.25 -0.04 1.22 0.85 3mdyA1 GLN 274 H -0.09 0.75 0.36 -0.55 8.47 8.94 3mdyA1 GLN 274 HA -0.16 0.27 1.00 -0.75 4.36 4.71 3mdyA1 GLN 274 HB2 -0.09 -0.05 0.07 -0.04 2.15 2.04 3mdyA1 GLN 274 HB3 -0.00 -0.03 -0.04 -0.04 2.02 1.91 3mdyA1 GLN 274 HG2 -0.41 0.03 -0.11 -0.04 2.40 1.87 3mdyA1 GLN 274 HG3 0.05 0.21 -0.21 -0.04 2.39 2.40 3mdyA1 GLN 274 HE21 -0.11 -0.02 -0.08 -0.04 6.97 6.72 3mdyA1 GLN 274 HE22 -0.02 -0.02 -0.07 -0.04 7.69 7.54 3mdyA1 LEU 275 H -0.18 0.69 0.27 -0.55 8.37 8.61 3mdyA1 LEU 275 HA -0.59 0.18 0.95 -0.75 4.35 4.13 3mdyA1 LEU 275 HB2 -0.58 -0.06 0.08 -0.04 1.64 1.04 3mdyA1 LEU 275 HB3 -2.50 0.05 0.02 -0.04 1.64 -0.83 3mdyA1 LEU 275 HG -0.39 -0.03 -0.31 -0.04 1.64 0.87 3mdyA1 LEU 275 HD13 -0.28 0.00 -0.20 -0.04 0.93 0.42 3mdyA1 LEU 275 HD23 -0.90 0.01 -0.12 -0.04 0.89 -0.16 3mdyA1 TYR 276 H -0.02 0.78 0.35 -0.55 8.29 8.85 3mdyA1 TYR 276 HA 0.08 0.26 0.86 -0.75 4.56 5.01 3mdyA1 TYR 276 HB2 -0.00 -0.07 0.02 -0.04 3.06 2.97 3mdyA1 TYR 276 HB3 0.01 0.00 -0.23 -0.04 2.98 2.72 3mdyA1 TYR 276 HD2 -0.11 -0.03 -0.45 -0.04 7.15 6.52 3mdyA1 TYR 276 HE2 -0.17 0.05 -0.16 -0.04 6.85 6.54 3mdyA1 LEU 277 H 0.33 0.72 0.31 -0.55 8.37 9.17 3mdyA1 LEU 277 HA 0.34 0.16 0.99 -0.75 4.35 5.09 3mdyA1 LEU 277 HB2 0.54 0.02 0.01 -0.04 1.64 2.17 3mdyA1 LEU 277 HB3 0.51 0.01 0.20 -0.04 1.64 2.32 3mdyA1 LEU 277 HG 0.16 -0.07 -0.17 -0.04 1.64 1.51 3mdyA1 LEU 277 HD13 0.20 0.03 -0.08 -0.04 0.93 1.04 3mdyA1 LEU 277 HD23 0.38 -0.01 -0.11 -0.04 0.89 1.12 3mdyA1 ILE 278 H 0.01 0.91 0.39 -0.55 8.25 9.01 3mdyA1 ILE 278 HA -0.04 0.28 0.92 -0.75 4.18 4.59 3mdyA1 ILE 278 HB -0.19 -0.06 0.14 -0.04 1.89 1.74 3mdyA1 ILE 278 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.19 3mdyA1 ILE 278 HG13 0.06 -0.12 -0.40 -0.04 1.21 0.71 3mdyA1 ILE 278 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 3mdyA1 ILE 278 HD13 -0.05 -0.02 -0.26 -0.04 0.88 0.51 3mdyA1 THR 279 H -0.05 0.72 0.39 -0.55 8.28 8.79 3mdyA1 THR 279 HA -0.15 0.11 1.06 -0.75 4.39 4.66 3mdyA1 THR 279 HB -0.06 0.10 0.00 -0.04 4.32 4.33 3mdyA1 THR 279 HG23 -0.15 -0.02 -0.31 -0.04 1.22 0.71 3mdyA1 ASP 280 H -0.04 0.63 0.22 -0.55 8.40 8.66 3mdyA1 ASP 280 HA -0.05 0.05 0.52 -0.75 4.63 4.39 3mdyA1 ASP 280 HB2 -0.10 -0.09 0.05 -0.04 2.71 2.53 3mdyA1 ASP 280 HB3 -0.32 0.04 -0.02 -0.04 2.70 2.36 3mdyA1 TYR 281 H -0.03 0.24 0.17 -0.55 8.29 8.12 3mdyA1 TYR 281 HA -0.11 0.14 0.75 -0.75 4.56 4.59 3mdyA1 TYR 281 HB2 -0.04 -0.02 -0.50 -0.04 3.06 2.45 3mdyA1 TYR 281 HB3 -0.06 0.09 -0.20 -0.04 2.98 2.78 3mdyA1 TYR 281 HD2 -0.01 -0.00 -0.15 -0.04 7.15 6.94 3mdyA1 TYR 281 HE2 0.00 0.01 -0.11 -0.04 6.85 6.71 3mdyA1 HIS 282 H -0.42 0.23 -0.00 -0.55 8.41 7.68 3mdyA1 HIS 282 HA -0.28 0.11 0.89 -0.75 4.63 4.59 3mdyA1 HIS 282 HB2 -0.16 0.00 0.02 -0.04 3.26 3.08 3mdyA1 HIS 282 HB3 -0.16 0.16 -0.10 -0.04 3.20 3.05 3mdyA1 HIS 282 HD2 -0.08 -0.08 0.02 -0.04 6.97 6.79 3mdyA1 HIS 282 HE1 0.01 -0.01 -0.14 -0.04 7.75 7.56 3mdyA1 GLU 283 H -0.21 0.17 0.10 -0.55 8.60 8.11 3mdyA1 GLU 283 HA -0.34 0.08 0.15 -0.75 4.29 3.42 3mdyA1 GLU 283 HB2 0.08 0.06 0.05 -0.04 2.09 2.23 3mdyA1 GLU 283 HB3 0.05 -0.01 0.06 -0.04 1.99 2.06 3mdyA1 GLU 283 HG2 -0.02 -0.11 0.07 -0.04 2.34 2.23 3mdyA1 GLU 283 HG3 0.01 0.10 -0.24 -0.04 2.34 2.17 3mdyA1 ASN 284 H -0.07 0.04 -0.18 -0.55 8.53 7.77 3mdyA1 ASN 284 HA 0.03 0.11 0.64 -0.75 4.76 4.79 3mdyA1 ASN 284 HB2 -0.11 0.33 0.02 -0.04 2.88 3.08 3mdyA1 ASN 284 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.73 3mdyA1 ASN 284 HD21 0.07 -0.01 -0.05 -0.04 7.03 7.00 3mdyA1 ASN 284 HD22 0.11 0.05 0.01 -0.04 7.74 7.87 3mdyA1 GLY 285 H -0.09 0.37 -0.29 -0.55 8.43 7.87 3mdyA1 GLY 285 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 3mdyA1 GLY 285 HA3 0.02 0.06 0.55 -0.51 4.01 4.13 3mdyA1 SER 286 H 0.06 0.06 0.21 -0.55 8.46 8.24 3mdyA1 SER 286 HA 0.02 0.23 0.55 -0.75 4.49 4.54 3mdyA1 SER 286 HB2 0.07 0.17 0.31 -0.04 3.95 4.46 3mdyA1 SER 286 HB3 0.06 0.08 0.15 -0.04 3.93 4.18 3mdyA1 LEU 287 H 0.05 0.66 0.36 -0.55 8.37 8.89 3mdyA1 LEU 287 HA 0.08 0.07 0.43 -0.75 4.35 4.17 3mdyA1 LEU 287 HB2 0.04 0.07 0.13 -0.04 1.64 1.85 3mdyA1 LEU 287 HB3 0.09 -0.06 0.16 -0.04 1.64 1.78 3mdyA1 LEU 287 HG 0.09 0.00 -0.06 -0.04 1.64 1.62 3mdyA1 LEU 287 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 3mdyA1 LEU 287 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 3mdyA1 TYR 288 H 0.16 0.27 -0.24 -0.55 8.29 7.92 3mdyA1 TYR 288 HA -0.28 0.09 0.30 -0.75 4.56 3.92 3mdyA1 TYR 288 HB2 0.03 -0.12 -0.12 -0.04 3.06 2.81 3mdyA1 TYR 288 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.86 3mdyA1 TYR 288 HD2 0.07 -0.03 -0.11 -0.04 7.15 7.05 3mdyA1 TYR 288 HE2 0.13 0.02 -0.07 -0.04 6.85 6.89 3mdyA1 ASP 289 H 0.09 0.04 -0.29 -0.55 8.40 7.70 3mdyA1 ASP 289 HA -0.23 0.05 0.43 -0.75 4.63 4.13 3mdyA1 ASP 289 HB2 0.05 0.20 0.15 -0.04 2.71 3.06 3mdyA1 ASP 289 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 3mdyA1 TYR 290 H 0.09 0.53 -0.11 -0.55 8.29 8.24 3mdyA1 TYR 290 HA -0.08 0.06 0.37 -0.75 4.56 4.15 3mdyA1 TYR 290 HB2 -0.05 0.13 -0.03 -0.04 3.06 3.06 3mdyA1 TYR 290 HB3 -0.06 -0.04 0.06 -0.04 2.98 2.90 3mdyA1 TYR 290 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.99 3mdyA1 TYR 290 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 3mdyA1 LEU 291 H -0.08 0.63 -0.08 -0.55 8.37 8.28 3mdyA1 LEU 291 HA -0.17 0.14 0.56 -0.75 4.35 4.13 3mdyA1 LEU 291 HB2 -0.32 0.01 0.06 -0.04 1.64 1.34 3mdyA1 LEU 291 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 3mdyA1 LEU 291 HG 0.06 0.04 0.05 -0.04 1.64 1.75 3mdyA1 LEU 291 HD13 0.13 -0.01 -0.21 -0.04 0.93 0.79 3mdyA1 LEU 291 HD23 0.04 0.00 -0.02 -0.04 0.89 0.87 3mdyA1 LYS 292 H -0.43 0.33 -0.30 -0.55 8.42 7.47 3mdyA1 LYS 292 HA -0.15 0.01 0.62 -0.75 4.32 4.04 3mdyA1 LYS 292 HB2 -0.35 0.11 0.14 -0.04 1.87 1.73 3mdyA1 LYS 292 HB3 -0.19 -0.07 0.07 -0.04 1.79 1.56 3mdyA1 LYS 292 HG2 -0.21 -0.05 0.02 -0.04 1.46 1.18 3mdyA1 LYS 292 HG3 -1.09 0.06 0.04 -0.04 1.46 0.43 3mdyA1 LYS 292 HD2 -1.07 -0.11 -0.06 -0.04 1.69 0.41 3mdyA1 LYS 292 HD3 -0.94 0.02 -0.05 -0.04 1.68 0.67 3mdyA1 LYS 292 HE2 -0.18 0.03 -0.01 -0.04 2.99 2.80 3mdyA1 LYS 292 HE3 -0.10 0.00 -0.00 -0.04 2.99 2.85 3mdyA1 SER 293 H -0.23 0.27 -0.40 -0.55 8.46 7.55 3mdyA1 SER 293 HA -0.12 0.03 0.49 -0.75 4.49 4.15 3mdyA1 SER 293 HB2 -0.10 -0.12 0.09 -0.04 3.95 3.78 3mdyA1 SER 293 HB3 -0.11 0.08 0.09 -0.04 3.93 3.95 3mdyA1 THR 294 H -0.26 0.40 -0.09 -0.55 8.28 7.77 3mdyA1 THR 294 HA -0.14 0.08 0.79 -0.75 4.39 4.36 3mdyA1 THR 294 HB -0.26 -0.01 -0.22 -0.04 4.32 3.79 3mdyA1 THR 294 HG23 -0.66 0.03 -0.16 -0.04 1.22 0.39 3mdyA1 THR 295 H -0.10 0.06 0.18 -0.55 8.28 7.88 3mdyA1 THR 295 HA -0.07 0.27 0.90 -0.75 4.39 4.74 3mdyA1 THR 295 HB -0.04 0.10 0.17 -0.04 4.32 4.50 3mdyA1 THR 295 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.09 3mdyA1 LEU 296 H -0.04 0.84 0.41 -0.55 8.37 9.02 3mdyA1 LEU 296 HA -0.03 0.12 0.86 -0.75 4.35 4.55 3mdyA1 LEU 296 HB2 -0.04 0.01 -0.20 -0.04 1.64 1.37 3mdyA1 LEU 296 HB3 -0.01 -0.13 -0.01 -0.04 1.64 1.45 3mdyA1 LEU 296 HG -0.05 0.12 -0.24 -0.04 1.64 1.43 3mdyA1 LEU 296 HD13 0.00 0.00 -0.15 -0.04 0.93 0.74 3mdyA1 LEU 296 HD23 0.03 0.01 -0.27 -0.04 0.89 0.62 3mdyA1 ASP 297 H -0.02 0.06 0.19 -0.55 8.40 8.09 3mdyA1 ASP 297 HA -0.04 0.34 0.84 -0.75 4.63 5.01 3mdyA1 ASP 297 HB2 -0.03 -0.05 0.24 -0.04 2.71 2.84 3mdyA1 ASP 297 HB3 -0.02 0.14 0.15 -0.04 2.70 2.93 3mdyA1 ALA 298 H -0.05 0.25 0.16 -0.55 8.40 8.21 3mdyA1 ALA 298 HA -0.08 0.11 0.34 -0.75 4.34 3.96 3mdyA1 ALA 298 HB3 -0.06 0.04 0.09 -0.04 1.41 1.43 3mdyA1 LYS 299 H -0.03 0.08 -0.20 -0.55 8.42 7.71 3mdyA1 LYS 299 HA -0.03 0.14 0.30 -0.75 4.32 3.98 3mdyA1 LYS 299 HB2 -0.03 0.09 0.07 -0.04 1.87 1.95 3mdyA1 LYS 299 HB3 -0.02 -0.08 0.09 -0.04 1.79 1.74 3mdyA1 LYS 299 HG2 -0.01 0.00 -0.26 -0.04 1.46 1.15 3mdyA1 LYS 299 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.41 3mdyA1 LYS 299 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 3mdyA1 LYS 299 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 3mdyA1 LYS 299 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 3mdyA1 LYS 299 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 3mdyA1 SER 300 H -0.01 0.02 -0.14 -0.55 8.46 7.78 3mdyA1 SER 300 HA 0.01 0.00 0.49 -0.75 4.49 4.24 3mdyA1 SER 300 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 3mdyA1 SER 300 HB3 0.06 0.00 0.01 -0.04 3.93 3.96 3mdyA1 MET 301 H -0.02 0.62 -0.17 -0.55 8.47 8.35 3mdyA1 MET 301 HA -0.01 0.06 0.33 -0.75 4.52 4.15 3mdyA1 MET 301 HB2 -0.06 0.04 -0.05 -0.04 2.15 2.03 3mdyA1 MET 301 HB3 -0.07 0.05 0.10 -0.04 2.03 2.07 3mdyA1 MET 301 HG2 -0.09 -0.01 -0.37 -0.04 2.63 2.13 3mdyA1 MET 301 HG3 -0.08 -0.02 -0.15 -0.04 2.56 2.26 3mdyA1 MET 301 HE3 -0.17 -0.01 -0.09 -0.04 2.10 1.78 3mdyA1 LEU 302 H -0.03 0.64 -0.12 -0.55 8.37 8.31 3mdyA1 LEU 302 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 3mdyA1 LEU 302 HB2 -0.03 0.09 0.08 -0.04 1.64 1.73 3mdyA1 LEU 302 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 3mdyA1 LEU 302 HG -0.06 0.06 0.04 -0.04 1.64 1.64 3mdyA1 LEU 302 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3mdyA1 LEU 302 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 3mdyA1 LYS 303 H 0.01 0.46 -0.19 -0.55 8.42 8.14 3mdyA1 LYS 303 HA 0.07 -0.02 0.47 -0.75 4.32 4.08 3mdyA1 LYS 303 HB2 0.01 0.12 0.15 -0.04 1.87 2.10 3mdyA1 LYS 303 HB3 0.02 0.10 0.16 -0.04 1.79 2.03 3mdyA1 LYS 303 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 3mdyA1 LYS 303 HG3 0.02 -0.07 0.03 -0.04 1.46 1.40 3mdyA1 LYS 303 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.55 3mdyA1 LYS 303 HD3 -0.01 0.09 -0.14 -0.04 1.68 1.58 3mdyA1 LYS 303 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3mdyA1 LYS 303 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 3mdyA1 LEU 304 H 0.03 0.55 -0.15 -0.55 8.37 8.25 3mdyA1 LEU 304 HA 0.01 0.01 0.45 -0.75 4.35 4.06 3mdyA1 LEU 304 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 3mdyA1 LEU 304 HB3 0.03 -0.09 -0.03 -0.04 1.64 1.50 3mdyA1 LEU 304 HG 0.04 0.18 0.07 -0.04 1.64 1.89 3mdyA1 LEU 304 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.91 3mdyA1 LEU 304 HD23 -0.09 -0.00 -0.12 -0.04 0.89 0.64 3mdyA1 ALA 305 H 0.05 0.59 -0.07 -0.55 8.40 8.43 3mdyA1 ALA 305 HA 0.11 0.00 0.38 -0.75 4.34 4.09 3mdyA1 ALA 305 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3mdyA1 TYR 306 H 0.18 0.76 -0.09 -0.55 8.29 8.58 3mdyA1 TYR 306 HA 0.04 0.00 0.35 -0.75 4.56 4.19 3mdyA1 TYR 306 HB2 0.01 0.04 0.04 -0.04 3.06 3.10 3mdyA1 TYR 306 HB3 0.01 0.06 0.11 -0.04 2.98 3.11 3mdyA1 TYR 306 HD2 0.00 -0.01 -0.07 -0.04 7.15 7.04 3mdyA1 TYR 306 HE2 0.00 0.02 -0.05 -0.04 6.85 6.79 3mdyA1 SER 307 H 0.11 0.56 -0.12 -0.55 8.46 8.46 3mdyA1 SER 307 HA -0.09 0.02 0.51 -0.75 4.49 4.17 3mdyA1 SER 307 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 3mdyA1 SER 307 HB3 0.06 0.07 0.21 -0.04 3.93 4.22 3mdyA1 SER 308 H 0.05 0.54 -0.15 -0.55 8.46 8.35 3mdyA1 SER 308 HA 0.02 0.02 0.30 -0.75 4.49 4.07 3mdyA1 SER 308 HB2 0.27 0.12 0.13 -0.04 3.95 4.43 3mdyA1 SER 308 HB3 0.29 -0.09 -0.03 -0.04 3.93 4.06 3mdyA1 VAL 309 H 0.02 0.62 -0.19 -0.55 8.24 8.15 3mdyA1 VAL 309 HA -0.60 -0.02 0.40 -0.75 4.13 3.17 3mdyA1 VAL 309 HB -0.07 0.10 0.07 -0.04 2.12 2.18 3mdyA1 VAL 309 HG13 -0.12 0.02 -0.13 -0.04 0.97 0.70 3mdyA1 VAL 309 HG23 -0.48 -0.04 0.06 -0.04 0.95 0.45 3mdyA1 SER 310 H -0.25 0.44 -0.37 -0.55 8.46 7.74 3mdyA1 SER 310 HA -0.22 -0.02 0.51 -0.75 4.49 4.00 3mdyA1 SER 310 HB2 -0.18 0.14 0.21 -0.04 3.95 4.08 3mdyA1 SER 310 HB3 -0.08 -0.07 0.03 -0.04 3.93 3.76 3mdyA1 GLY 311 H -0.12 0.61 -0.05 -0.55 8.43 8.32 3mdyA1 GLY 311 HA2 -0.29 -0.03 0.39 -0.51 4.01 3.57 3mdyA1 GLY 311 HA3 -0.11 0.19 0.35 -0.51 4.01 3.93 3mdyA1 LEU 312 H -0.25 0.38 -0.19 -0.55 8.37 7.76 3mdyA1 LEU 312 HA -0.28 0.03 0.36 -0.75 4.35 3.71 3mdyA1 LEU 312 HB2 -0.40 0.05 0.11 -0.04 1.64 1.36 3mdyA1 LEU 312 HB3 -0.50 0.06 0.16 -0.04 1.64 1.32 3mdyA1 LEU 312 HG -0.80 -0.04 -0.11 -0.04 1.64 0.66 3mdyA1 LEU 312 HD13 -0.27 -0.01 0.07 -0.04 0.93 0.68 3mdyA1 LEU 312 HD23 -0.38 -0.01 -0.05 -0.04 0.89 0.41 3mdyA1 CYS 313 H -0.26 0.66 -0.11 -0.55 8.50 8.24 3mdyA1 CYS 313 HA -0.14 -0.12 0.40 -0.75 4.58 3.97 3mdyA1 CYS 313 HB2 -0.15 0.07 0.01 -0.04 2.97 2.86 3mdyA1 CYS 313 HB3 -0.11 0.14 0.10 -0.04 2.97 3.06 3mdyA1 HIS 314 H -0.11 0.55 -0.17 -0.55 8.41 8.13 3mdyA1 HIS 314 HA -0.10 0.01 0.51 -0.75 4.63 4.29 3mdyA1 HIS 314 HB2 -0.47 -0.07 0.10 -0.04 3.26 2.77 3mdyA1 HIS 314 HB3 -0.47 0.11 0.13 -0.04 3.20 2.92 3mdyA1 HIS 314 HD2 -0.16 -0.05 -0.15 -0.04 6.97 6.57 3mdyA1 HIS 314 HE1 0.07 0.05 0.01 -0.04 7.75 7.83 3mdyA1 LEU 315 H -0.12 0.44 -0.16 -0.55 8.37 7.98 3mdyA1 LEU 315 HA -0.13 0.07 0.42 -0.75 4.35 3.96 3mdyA1 LEU 315 HB2 -0.13 0.07 0.24 -0.04 1.64 1.78 3mdyA1 LEU 315 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 3mdyA1 LEU 315 HG -0.02 0.11 0.01 -0.04 1.64 1.70 3mdyA1 LEU 315 HD13 0.08 -0.06 -0.09 -0.04 0.93 0.82 3mdyA1 LEU 315 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 3mdyA1 HIS 316 H -0.08 0.46 -0.05 -0.55 8.41 8.19 3mdyA1 HIS 316 HA 0.06 0.03 0.29 -0.75 4.63 4.26 3mdyA1 HIS 316 HB2 -0.04 0.04 0.17 -0.04 3.26 3.39 3mdyA1 HIS 316 HB3 0.01 -0.15 0.08 -0.04 3.20 3.09 3mdyA1 HIS 316 HD2 0.04 0.42 0.13 -0.04 6.97 7.51 3mdyA1 HIS 316 HE1 -0.02 -0.00 0.04 -0.04 7.75 7.72 3mdyA1 THR 317 H -0.04 0.44 -0.44 -0.55 8.28 7.69 3mdyA1 THR 317 HA -0.01 -0.07 0.77 -0.75 4.39 4.33 3mdyA1 THR 317 HB -0.06 0.09 0.12 -0.04 4.32 4.43 3mdyA1 THR 317 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.11 3mdyA1 GLU 318 H -0.07 -0.01 0.21 -0.55 8.60 8.18 3mdyA1 GLU 318 HA -0.16 0.33 0.38 -0.75 4.29 4.08 3mdyA1 GLU 318 HB2 -0.19 -0.18 0.17 -0.04 2.09 1.85 3mdyA1 GLU 318 HB3 -0.14 -0.08 0.18 -0.04 1.99 1.91 3mdyA1 GLU 318 HG2 -0.57 -0.08 -0.32 -0.04 2.34 1.32 3mdyA1 GLU 318 HG3 -0.48 0.19 -0.06 -0.04 2.34 1.95 3mdyA1 ILE 319 H -0.18 0.69 0.30 -0.55 8.25 8.51 3mdyA1 ILE 319 HA -0.02 0.10 0.93 -0.75 4.18 4.44 3mdyA1 ILE 319 HB -0.05 -0.03 0.18 -0.04 1.89 1.95 3mdyA1 ILE 319 HG12 0.00 -0.04 -0.12 -0.04 1.49 1.29 3mdyA1 ILE 319 HG13 -0.09 0.23 -0.19 -0.04 1.21 1.11 3mdyA1 ILE 319 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3mdyA1 ILE 319 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 3mdyA1 PHE 320 H 0.18 0.14 0.10 -0.55 8.34 8.20 3mdyA1 PHE 320 HA 0.00 0.07 0.64 -0.75 4.62 4.58 3mdyA1 PHE 320 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 3mdyA1 PHE 320 HB3 0.00 0.02 -0.04 -0.04 3.06 3.00 3mdyA1 PHE 320 HD2 -0.00 0.03 -0.00 -0.04 7.28 7.27 3mdyA1 PHE 320 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.31 3mdyA1 PHE 320 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 3mdyA1 SER 321 H 0.09 0.33 0.15 -0.55 8.46 8.49 3mdyA1 SER 321 HA 0.08 0.08 0.24 -0.75 4.49 4.13 3mdyA1 SER 321 HB2 0.05 0.13 -0.20 -0.04 3.95 3.88 3mdyA1 SER 321 HB3 0.03 0.15 -0.40 -0.04 3.93 3.67 3mdyA1 THR 322 H 0.04 0.14 0.07 -0.55 8.28 7.99 3mdyA1 THR 322 HA 0.04 0.06 0.55 -0.75 4.39 4.29 3mdyA1 THR 322 HB 0.03 0.00 0.14 -0.04 4.32 4.45 3mdyA1 THR 322 HG23 0.02 -0.01 0.10 -0.04 1.22 1.29 3mdyA1 GLN 323 H 0.02 0.09 -0.13 -0.55 8.47 7.91 3mdyA1 GLN 323 HA 0.01 0.16 0.81 -0.75 4.36 4.57 3mdyA1 GLY 324 H -0.01 0.13 0.00 -0.55 8.43 8.00 3mdyA1 GLY 324 HA2 -0.03 0.07 0.28 -0.51 4.01 3.82 3mdyA1 GLY 324 HA3 -0.09 -0.02 0.35 -0.51 4.01 3.74 3mdyA1 LYS 325 H -0.11 0.54 0.33 -0.55 8.42 8.62 3mdyA1 LYS 325 HA -0.08 0.20 0.96 -0.75 4.32 4.65 3mdyA1 LYS 325 HB2 -0.04 0.18 0.07 -0.04 1.87 2.04 3mdyA1 LYS 325 HB3 -0.10 -0.19 0.23 -0.04 1.79 1.69 3mdyA1 LYS 325 HG2 -0.12 0.24 -0.23 -0.04 1.46 1.30 3mdyA1 LYS 325 HG3 -0.08 -0.04 -0.09 -0.04 1.46 1.21 3mdyA1 LYS 325 HD2 -0.22 0.08 -0.06 -0.04 1.69 1.45 3mdyA1 LYS 325 HD3 -0.23 -0.05 0.01 -0.04 1.68 1.37 3mdyA1 LYS 325 HE2 -0.18 -0.14 -0.04 -0.04 2.99 2.58 3mdyA1 LYS 325 HE3 -0.64 -0.05 -0.07 -0.04 2.99 2.19 3mdyA1 PRO 326 HA -0.14 -0.02 0.53 -0.51 4.44 4.29 3mdyA1 PRO 326 HB2 -0.09 0.04 0.11 -0.04 2.28 2.29 3mdyA1 PRO 326 HB3 -0.08 0.03 0.11 -0.04 2.02 2.04 3mdyA1 PRO 326 HG2 -0.08 0.03 -0.03 -0.04 2.03 1.92 3mdyA1 PRO 326 HG3 -0.08 -0.00 0.03 -0.04 2.03 1.93 3mdyA1 PRO 326 HD2 -0.08 0.13 0.17 -0.04 3.68 3.86 3mdyA1 PRO 326 HD3 -0.08 0.15 0.14 -0.04 3.65 3.82 3mdyA1 ALA 327 H -0.14 -0.02 0.19 -0.55 8.40 7.89 3mdyA1 ALA 327 HA -0.03 0.26 0.28 -0.75 4.34 4.10 3mdyA1 ALA 327 HB3 -0.11 -0.05 0.13 -0.04 1.41 1.34 3mdyA1 ILE 328 H 0.12 0.73 0.17 -0.55 8.25 8.72 3mdyA1 ILE 328 HA 0.24 0.23 0.95 -0.75 4.18 4.85 3mdyA1 ILE 328 HB 0.03 0.07 0.05 -0.04 1.89 2.00 3mdyA1 ILE 328 HG12 -0.01 -0.11 -0.18 -0.04 1.49 1.15 3mdyA1 ILE 328 HG13 -0.02 0.10 -0.71 -0.04 1.21 0.54 3mdyA1 ILE 328 HG23 0.04 -0.05 -0.35 -0.04 0.93 0.53 3mdyA1 ILE 328 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.69 3mdyA1 ALA 329 H 0.32 0.55 0.18 -0.55 8.40 8.90 3mdyA1 ALA 329 HA 0.22 0.07 0.73 -0.75 4.34 4.60 3mdyA1 ALA 329 HB3 -0.12 0.01 -0.11 -0.04 1.41 1.16 3mdyA1 HIS 330 H 0.28 0.08 0.11 -0.55 8.41 8.34 3mdyA1 HIS 330 HA 0.04 0.17 0.31 -0.75 4.63 4.39 3mdyA1 HIS 330 HB2 0.03 0.11 0.03 -0.04 3.26 3.39 3mdyA1 HIS 330 HB3 0.08 -0.13 0.14 -0.04 3.20 3.25 3mdyA1 HIS 330 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.80 3mdyA1 HIS 330 HE1 0.02 0.16 -0.23 -0.04 7.75 7.65 3mdyA1 ARG 331 H 0.26 0.04 0.05 -0.55 8.46 8.25 3mdyA1 ARG 331 HA 0.17 0.02 0.25 -0.75 4.34 4.03 3mdyA1 ARG 331 HB2 0.03 0.30 -0.26 -0.04 1.90 1.93 3mdyA1 ARG 331 HB3 0.09 0.02 0.06 -0.04 1.80 1.92 3mdyA1 ARG 331 HG2 0.13 -0.03 -0.07 -0.04 1.67 1.66 3mdyA1 ARG 331 HG3 0.06 -0.17 -0.58 -0.04 1.67 0.94 3mdyA1 ARG 331 HD2 -0.23 -0.11 -0.11 -0.04 3.22 2.73 3mdyA1 ARG 331 HD3 -0.07 0.48 -0.11 -0.04 3.22 3.49 3mdyA1 ASP 332 H 0.76 0.08 -0.43 -0.55 8.40 8.26 3mdyA1 ASP 332 HA 0.13 0.10 0.64 -0.75 4.63 4.75 3mdyA1 ASP 332 HB2 0.08 0.07 -0.31 -0.04 2.71 2.51 3mdyA1 ASP 332 HB3 0.19 0.10 0.06 -0.04 2.70 3.02 3mdyA1 LEU 333 H 0.11 0.11 -0.01 -0.55 8.37 8.03 3mdyA1 LEU 333 HA -0.27 0.12 0.51 -0.75 4.35 3.95 3mdyA1 LEU 333 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 3mdyA1 LEU 333 HB3 -0.04 0.03 -0.15 -0.04 1.64 1.45 3mdyA1 LEU 333 HG -0.17 -0.18 0.04 -0.04 1.64 1.29 3mdyA1 LEU 333 HD13 0.09 0.03 0.03 -0.04 0.93 1.04 3mdyA1 LEU 333 HD23 -0.48 0.03 -0.03 -0.04 0.89 0.38 3mdyA1 LYS 334 H -0.18 0.34 0.28 -0.55 8.42 8.31 3mdyA1 LYS 334 HA -0.94 0.19 0.47 -0.75 4.32 3.29 3mdyA1 LYS 334 HB2 -0.50 -0.13 0.11 -0.04 1.87 1.30 3mdyA1 LYS 334 HB3 -1.02 0.20 -0.05 -0.04 1.79 0.88 3mdyA1 LYS 334 HG2 -0.14 0.24 -0.21 -0.04 1.46 1.30 3mdyA1 LYS 334 HG3 -0.12 -0.24 -0.16 -0.04 1.46 0.90 3mdyA1 LYS 334 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.49 3mdyA1 LYS 334 HD3 -0.06 0.02 -0.11 -0.04 1.68 1.49 3mdyA1 LYS 334 HE2 -0.02 0.09 -0.10 -0.04 2.99 2.92 3mdyA1 LYS 334 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.75 3mdyA1 SER 335 H 0.03 0.25 0.14 -0.55 8.46 8.33 3mdyA1 SER 335 HA 0.06 0.15 0.37 -0.75 4.49 4.32 3mdyA1 SER 335 HB2 0.20 -0.05 -0.05 -0.04 3.95 4.01 3mdyA1 SER 335 HB3 0.23 0.12 0.07 -0.04 3.93 4.32 3mdyA1 LYS 336 H 0.01 0.11 -0.14 -0.55 8.42 7.85 3mdyA1 LYS 336 HA 0.05 0.03 0.76 -0.75 4.32 4.41 3mdyA1 LYS 336 HB2 -0.05 0.00 0.01 -0.04 1.87 1.79 3mdyA1 LYS 336 HB3 -0.04 0.08 0.08 -0.04 1.79 1.87 3mdyA1 LYS 336 HG2 -0.23 0.01 0.06 -0.04 1.46 1.26 3mdyA1 LYS 336 HG3 -0.24 -0.06 0.02 -0.04 1.46 1.14 3mdyA1 LYS 336 HD2 -0.17 -0.00 -0.01 -0.04 1.69 1.46 3mdyA1 LYS 336 HD3 -0.17 0.02 0.01 -0.04 1.68 1.50 3mdyA1 LYS 336 HE2 -0.47 0.03 -0.00 -0.04 2.99 2.51 3mdyA1 LYS 336 HE3 -1.58 -0.01 -0.02 -0.04 2.99 1.34 3mdyA1 ASN 337 H -0.02 0.40 -0.37 -0.55 8.53 7.99 3mdyA1 ASN 337 HA 0.05 0.20 0.86 -0.75 4.76 5.11 3mdyA1 ASN 337 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.93 3mdyA1 ASN 337 HB3 0.09 0.18 0.20 -0.04 2.79 3.22 3mdyA1 ASN 337 HD21 0.05 -0.14 0.01 -0.04 7.03 6.90 3mdyA1 ASN 337 HD22 0.12 0.50 0.18 -0.04 7.74 8.50 3mdyA1 ILE 338 H 0.03 0.20 -0.20 -0.55 8.25 7.73 3mdyA1 ILE 338 HA 0.03 0.24 0.95 -0.75 4.18 4.64 3mdyA1 ILE 338 HB 0.03 -0.08 0.16 -0.04 1.89 1.96 3mdyA1 ILE 338 HG12 0.01 0.07 -0.05 -0.04 1.49 1.48 3mdyA1 ILE 338 HG13 -0.00 -0.02 -0.19 -0.04 1.21 0.96 3mdyA1 ILE 338 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3mdyA1 ILE 338 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.83 3mdyA1 LEU 339 H 0.00 0.73 0.24 -0.55 8.37 8.80 3mdyA1 LEU 339 HA -0.02 0.16 0.78 -0.75 4.35 4.52 3mdyA1 LEU 339 HB2 -0.03 0.01 0.00 -0.04 1.64 1.59 3mdyA1 LEU 339 HB3 -0.09 0.03 -0.13 -0.04 1.64 1.41 3mdyA1 LEU 339 HG 0.18 -0.03 -0.14 -0.04 1.64 1.61 3mdyA1 LEU 339 HD13 0.04 0.02 -0.31 -0.04 0.93 0.64 3mdyA1 LEU 339 HD23 0.10 -0.02 -0.24 -0.04 0.89 0.69 3mdyA1 VAL 340 H -0.12 0.67 0.12 -0.55 8.24 8.35 3mdyA1 VAL 340 HA -0.22 0.19 0.81 -0.75 4.13 4.15 3mdyA1 VAL 340 HB -0.37 0.03 -0.05 -0.04 2.12 1.69 3mdyA1 VAL 340 HG13 -0.73 0.05 -0.25 -0.04 0.97 0.00 3mdyA1 VAL 340 HG23 -0.20 -0.02 -0.29 -0.04 0.95 0.40 3mdyA1 LYS 341 H -0.26 0.78 0.14 -0.55 8.42 8.54 3mdyA1 LYS 341 HA -0.24 0.04 0.46 -0.75 4.32 3.83 3mdyA1 LYS 341 HB2 -0.13 -0.09 -0.03 -0.04 1.87 1.58 3mdyA1 LYS 341 HB3 -0.08 -0.12 0.11 -0.04 1.79 1.66 3mdyA1 LYS 341 HG2 -0.78 -0.05 -0.13 -0.04 1.46 0.46 3mdyA1 LYS 341 HG3 -0.31 0.18 -0.14 -0.04 1.46 1.16 3mdyA1 LYS 341 HD2 -0.08 -0.04 -0.13 -0.04 1.69 1.40 3mdyA1 LYS 341 HD3 -0.03 -0.08 -0.04 -0.04 1.68 1.49 3mdyA1 LYS 341 HE2 -0.02 -0.11 -0.10 -0.04 2.99 2.72 3mdyA1 LYS 341 HE3 -0.08 0.12 -0.19 -0.04 2.99 2.81 3mdyA1 LYS 342 H -0.00 0.13 0.16 -0.55 8.42 8.15 3mdyA1 LYS 342 HA -0.03 0.13 0.40 -0.75 4.32 4.06 3mdyA1 LYS 342 HB2 0.01 -0.02 0.16 -0.04 1.87 1.99 3mdyA1 LYS 342 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 3mdyA1 LYS 342 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 3mdyA1 LYS 342 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 3mdyA1 ASN 343 H -0.04 0.03 -0.22 -0.55 8.53 7.75 3mdyA1 ASN 343 HA -0.02 0.19 0.52 -0.75 4.76 4.70 3mdyA1 ASN 343 HB2 -0.02 0.06 0.13 -0.04 2.88 3.01 3mdyA1 ASN 343 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 3mdyA1 ASN 343 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 3mdyA1 ASN 343 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 3mdyA1 GLY 344 H -0.11 0.46 -0.59 -0.55 8.43 7.65 3mdyA1 GLY 344 HA2 -0.16 0.06 0.22 -0.51 4.01 3.61 3mdyA1 GLY 344 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 3mdyA1 THR 345 H -0.09 -0.05 -0.45 -0.55 8.28 7.14 3mdyA1 THR 345 HA -0.04 0.27 0.91 -0.75 4.39 4.77 3mdyA1 THR 345 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 3mdyA1 THR 345 HG23 -0.00 0.03 -0.13 -0.04 1.22 1.08 3mdyA1 CYS 346 H -0.03 0.12 0.14 -0.55 8.50 8.18 3mdyA1 CYS 346 HA -0.12 0.36 0.84 -0.75 4.58 4.90 3mdyA1 CYS 346 HB2 -0.00 -0.09 0.01 -0.04 2.97 2.84 3mdyA1 CYS 346 HB3 -0.01 0.00 -0.04 -0.04 2.97 2.88 3mdyA1 CYS 347 H -0.08 0.52 0.26 -0.55 8.50 8.65 3mdyA1 CYS 347 HA 0.01 0.26 0.37 -0.75 4.58 4.46 3mdyA1 CYS 347 HB2 0.07 -0.06 -0.73 -0.04 2.97 2.21 3mdyA1 CYS 347 HB3 -0.00 0.25 -0.20 -0.04 2.97 2.97 3mdyA1 ILE 348 H 0.04 0.66 0.19 -0.55 8.25 8.60 3mdyA1 ILE 348 HA 0.05 0.10 0.80 -0.75 4.18 4.37 3mdyA1 ILE 348 HB 0.04 0.06 0.18 -0.04 1.89 2.12 3mdyA1 ILE 348 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.38 3mdyA1 ILE 348 HG13 -0.01 0.04 0.05 -0.04 1.21 1.26 3mdyA1 ILE 348 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 3mdyA1 ILE 348 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.69 3mdyA1 ALA 349 H 0.12 0.74 0.42 -0.55 8.40 9.15 3mdyA1 ALA 349 HA 0.25 0.12 0.77 -0.75 4.34 4.74 3mdyA1 ALA 349 HB3 0.17 -0.02 -0.03 -0.04 1.41 1.49 3mdyA1 ASP 350 H 0.26 0.10 0.12 -0.55 8.40 8.33 3mdyA1 ASP 350 HA 0.17 -0.03 0.40 -0.75 4.63 4.41 3mdyA1 ASP 350 HB2 0.13 0.03 -0.17 -0.04 2.71 2.67 3mdyA1 ASP 350 HB3 0.13 0.10 0.32 -0.04 2.70 3.21 3mdyA1 LEU 351 H 0.06 0.13 0.07 -0.55 8.37 8.08 3mdyA1 LEU 351 HA -0.32 0.24 0.61 -0.75 4.35 4.13 3mdyA1 LEU 351 HB2 -0.36 0.05 0.04 -0.04 1.64 1.32 3mdyA1 LEU 351 HB3 -0.27 0.08 0.08 -0.04 1.64 1.50 3mdyA1 LEU 351 HG -0.34 -0.19 -0.17 -0.04 1.64 0.90 3mdyA1 LEU 351 HD13 -0.84 0.04 -0.10 -0.04 0.93 -0.02 3mdyA1 LEU 351 HD23 -0.09 0.05 -0.37 -0.04 0.89 0.45 3mdyA1 GLY 352 H 0.05 0.03 -0.26 -0.55 8.43 7.70 3mdyA1 GLY 352 HA2 0.08 0.12 0.30 -0.51 4.01 4.00 3mdyA1 GLY 352 HA3 0.19 0.01 0.25 -0.51 4.01 3.96 3mdyA1 LEU 353 H -0.03 0.07 -0.24 -0.55 8.37 7.62 3mdyA1 LEU 353 HA 0.05 0.19 0.81 -0.75 4.35 4.65 3mdyA1 LEU 353 HB2 -0.00 0.02 -0.11 -0.04 1.64 1.51 3mdyA1 LEU 353 HB3 0.03 0.05 0.02 -0.04 1.64 1.69 3mdyA1 LEU 353 HG 0.07 -0.13 -0.22 -0.04 1.64 1.32 3mdyA1 LEU 353 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 3mdyA1 LEU 353 HD23 0.17 0.03 -0.04 -0.04 0.89 1.01 3mdyA1 ALA 354 H -0.10 0.19 -0.36 -0.55 8.40 7.58 3mdyA1 ALA 354 HA -0.07 0.20 0.42 -0.75 4.34 4.14 3mdyA1 ALA 354 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.27 3mdyA1 VAL 355 H 0.00 0.46 0.24 -0.55 8.24 8.40 3mdyA1 VAL 355 HA -0.03 0.15 0.86 -0.75 4.13 4.35 3mdyA1 VAL 355 HB -0.21 0.09 -0.04 -0.04 2.12 1.91 3mdyA1 VAL 355 HG13 -0.23 -0.03 0.01 -0.04 0.97 0.68 3mdyA1 VAL 355 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.71 3mdyA1 LYS 356 H -0.01 0.14 0.07 -0.55 8.42 8.07 3mdyA1 LYS 356 HA 0.02 0.29 0.84 -0.75 4.32 4.71 3mdyA1 LYS 356 HB2 -0.07 -0.09 -0.03 -0.04 1.87 1.64 3mdyA1 LYS 356 HB3 -0.09 0.10 -0.10 -0.04 1.79 1.66 3mdyA1 LYS 356 HG2 -0.05 0.11 -0.08 -0.04 1.46 1.40 3mdyA1 LYS 356 HG3 -0.04 -0.06 -0.14 -0.04 1.46 1.18 3mdyA1 LYS 356 HD2 -0.07 0.00 -0.05 -0.04 1.69 1.52 3mdyA1 LYS 356 HD3 -0.07 0.04 -0.06 -0.04 1.68 1.55 3mdyA1 LYS 356 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.87 3mdyA1 LYS 356 HE3 -0.06 -0.06 -0.03 -0.04 2.99 2.80 3mdyA1 PHE 357 H -0.31 0.66 0.21 -0.55 8.34 8.34 3mdyA1 PHE 357 HA -0.52 -0.01 0.62 -0.75 4.62 3.95 3mdyA1 PHE 357 HB2 -1.85 -0.04 0.09 -0.04 3.15 1.30 3mdyA1 PHE 357 HB3 -0.59 -0.03 0.24 -0.04 3.06 2.64 3mdyA1 PHE 357 HD2 -0.22 -0.06 0.01 -0.04 7.28 6.97 3mdyA1 PHE 357 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 3mdyA1 PHE 357 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 3mdyA1 ILE 358 H -0.56 0.10 0.13 -0.55 8.25 7.38 3mdyA1 ILE 358 HA -0.44 0.19 0.52 -0.75 4.18 3.70 3mdyA1 PRO 368 HA -0.01 -0.14 0.21 -0.51 4.44 4.00 3mdyA1 PRO 368 HB2 -0.09 0.13 -0.13 -0.04 2.28 2.15 3mdyA1 PRO 368 HB3 -0.07 -0.00 0.01 -0.04 2.02 1.92 3mdyA1 PRO 368 HG2 -0.01 -0.02 0.00 -0.04 2.03 1.97 3mdyA1 PRO 368 HG3 -0.13 -0.01 -0.02 -0.04 2.03 1.83 3mdyA1 PRO 368 HD2 0.03 -0.02 0.10 -0.04 3.68 3.75 3mdyA1 PRO 368 HD3 -0.02 -0.01 0.14 -0.04 3.65 3.72 3mdyA1 ASN 369 H 0.02 0.06 0.04 -0.55 8.53 8.10 3mdyA1 ASN 369 HA 0.04 0.03 0.48 -0.75 4.76 4.56 3mdyA1 ASN 369 HB2 0.05 0.01 -0.02 -0.04 2.88 2.88 3mdyA1 ASN 369 HB3 0.05 -0.03 -0.15 -0.04 2.79 2.62 3mdyA1 ASN 369 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 3mdyA1 ASN 369 HD22 0.04 -0.00 0.03 -0.04 7.74 7.76 3mdyA1 THR 370 H 0.05 0.08 0.15 -0.55 8.28 8.00 3mdyA1 THR 370 HA 0.16 0.16 0.52 -0.75 4.39 4.47 3mdyA1 THR 370 HB 0.03 -0.05 0.20 -0.04 4.32 4.45 3mdyA1 THR 370 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 3mdyA1 ARG 371 H 0.03 0.03 -0.01 -0.55 8.46 7.96 3mdyA1 ARG 371 HA 0.08 0.18 0.46 -0.75 4.34 4.30 3mdyA1 ARG 371 HB2 -0.05 -0.02 0.11 -0.04 1.90 1.89 3mdyA1 ARG 371 HB3 -0.03 -0.06 0.19 -0.04 1.80 1.86 3mdyA1 ARG 371 HG2 0.08 -0.08 -0.10 -0.04 1.67 1.54 3mdyA1 ARG 371 HG3 0.05 0.08 -0.12 -0.04 1.67 1.64 3mdyA1 ARG 371 HD2 -0.37 -0.00 0.04 -0.04 3.22 2.84 3mdyA1 ARG 371 HD3 -0.18 0.09 0.00 -0.04 3.22 3.09 3mdyA1 VAL 372 H 0.11 0.56 0.21 -0.55 8.24 8.57 3mdyA1 VAL 372 HA 0.13 0.09 0.68 -0.75 4.13 4.27 3mdyA1 VAL 372 HB 0.11 -0.09 0.04 -0.04 2.12 2.14 3mdyA1 VAL 372 HG13 0.10 -0.03 -0.32 -0.04 0.97 0.67 3mdyA1 VAL 372 HG23 0.08 0.07 -0.13 -0.04 0.95 0.93 3mdyA1 GLY 373 H 0.07 0.10 0.12 -0.55 8.43 8.17 3mdyA1 GLY 373 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 3mdyA1 GLY 373 HA3 0.10 0.34 0.83 -0.51 4.01 4.76 3mdyA1 THR 374 H 0.10 0.23 0.08 -0.55 8.28 8.14 3mdyA1 THR 374 HA 0.05 0.12 0.77 -0.75 4.39 4.57 3mdyA1 THR 374 HB 0.17 0.04 0.05 -0.04 4.32 4.54 3mdyA1 THR 374 HG23 0.15 -0.04 -0.07 -0.04 1.22 1.23 3mdyA1 LYS 375 H 0.00 0.19 0.10 -0.55 8.42 8.16 3mdyA1 LYS 375 HA 0.04 0.10 0.05 -0.75 4.32 3.76 3mdyA1 LYS 375 HB2 -0.10 0.06 0.04 -0.04 1.87 1.83 3mdyA1 LYS 375 HB3 -0.16 0.01 -0.16 -0.04 1.79 1.44 3mdyA1 LYS 375 HG2 -0.36 0.03 -0.09 -0.04 1.46 1.00 3mdyA1 LYS 375 HG3 -0.18 -0.01 0.05 -0.04 1.46 1.29 3mdyA1 LYS 375 HD2 -0.34 0.32 0.04 -0.04 1.69 1.67 3mdyA1 LYS 375 HD3 -1.15 -0.14 -0.08 -0.04 1.68 0.27 3mdyA1 LYS 375 HE2 -0.64 -0.09 0.03 -0.04 2.99 2.25 3mdyA1 LYS 375 HE3 -0.38 0.04 -0.00 -0.04 2.99 2.61 3mdyA1 ARG 376 H 0.08 0.01 -0.18 -0.55 8.46 7.82 3mdyA1 ARG 376 HA -0.01 0.10 0.29 -0.75 4.34 3.97 3mdyA1 ARG 376 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 3mdyA1 ARG 376 HB3 0.10 -0.09 -0.03 -0.04 1.80 1.75 3mdyA1 ARG 376 HG2 -0.22 0.02 -0.14 -0.04 1.67 1.29 3mdyA1 ARG 376 HG3 0.01 0.06 -0.00 -0.04 1.67 1.70 3mdyA1 ARG 376 HD2 -0.02 -0.12 -0.05 -0.04 3.22 2.99 3mdyA1 ARG 376 HD3 -0.07 0.16 -0.03 -0.04 3.22 3.24 3mdyA1 TYR 377 H 0.33 0.27 -0.40 -0.55 8.29 7.94 3mdyA1 TYR 377 HA 0.24 0.20 0.83 -0.75 4.56 5.09 3mdyA1 TYR 377 HB2 0.13 0.01 0.03 -0.04 3.06 3.19 3mdyA1 TYR 377 HB3 0.18 -0.01 0.18 -0.04 2.98 3.29 3mdyA1 TYR 377 HD2 0.10 0.02 0.00 -0.04 7.15 7.23 3mdyA1 TYR 377 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.84 3mdyA1 MET 378 H 0.17 0.39 -0.27 -0.55 8.47 8.22 3mdyA1 MET 378 HA 0.16 0.06 0.46 -0.75 4.52 4.45 3mdyA1 MET 378 HB2 0.08 0.06 0.03 -0.04 2.15 2.28 3mdyA1 MET 378 HB3 0.06 -0.07 -0.09 -0.04 2.03 1.89 3mdyA1 MET 378 HG2 0.13 0.08 -0.15 -0.04 2.63 2.66 3mdyA1 MET 378 HG3 0.14 0.09 -0.33 -0.04 2.56 2.41 3mdyA1 MET 378 HE3 0.18 -0.02 -0.62 -0.04 2.10 1.60 3mdyA1 PRO 379 HA -1.36 0.27 0.54 -0.51 4.44 3.37 3mdyA1 PRO 379 HB2 -0.31 -0.08 0.08 -0.04 2.28 1.93 3mdyA1 PRO 379 HB3 -0.50 0.14 0.16 -0.04 2.02 1.78 3mdyA1 PRO 379 HG2 -0.08 -0.19 0.10 -0.04 2.03 1.82 3mdyA1 PRO 379 HG3 0.01 0.07 0.20 -0.04 2.03 2.27 3mdyA1 PRO 379 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 3mdyA1 PRO 379 HD3 0.16 0.30 0.25 -0.04 3.65 4.32 3mdyA1 PRO 380 HA -0.12 0.04 0.25 -0.51 4.44 4.10 3mdyA1 PRO 380 HB2 -0.13 0.01 -0.04 -0.04 2.28 2.08 3mdyA1 PRO 380 HB3 -0.02 0.17 -0.01 -0.04 2.02 2.12 3mdyA1 PRO 380 HG2 -0.36 0.01 0.14 -0.04 2.03 1.78 3mdyA1 PRO 380 HG3 -0.15 0.15 0.11 -0.04 2.03 2.10 3mdyA1 PRO 380 HD2 -0.60 0.13 0.22 -0.04 3.68 3.39 3mdyA1 PRO 380 HD3 -0.39 0.23 0.14 -0.04 3.65 3.59 3mdyA1 GLU 381 H -0.20 0.21 -0.25 -0.55 8.60 7.81 3mdyA1 GLU 381 HA -0.09 0.08 0.31 -0.75 4.29 3.83 3mdyA1 GLU 381 HB2 -0.10 -0.03 -0.17 -0.04 2.09 1.75 3mdyA1 GLU 381 HB3 -0.15 0.12 0.02 -0.04 1.99 1.93 3mdyA1 GLU 381 HG2 -0.10 0.02 -0.23 -0.04 2.34 1.99 3mdyA1 GLU 381 HG3 -0.11 -0.04 -0.05 -0.04 2.34 2.10 3mdyA1 VAL 382 H -0.09 0.31 -0.32 -0.55 8.24 7.59 3mdyA1 VAL 382 HA -0.02 0.05 0.62 -0.75 4.13 4.03 3mdyA1 VAL 382 HB -0.00 0.11 0.08 -0.04 2.12 2.27 3mdyA1 VAL 382 HG13 0.08 0.03 -0.15 -0.04 0.97 0.89 3mdyA1 VAL 382 HG23 0.02 -0.01 0.01 -0.04 0.95 0.94 3mdyA1 LEU 383 H -0.04 0.52 -0.13 -0.55 8.37 8.17 3mdyA1 LEU 383 HA 0.05 0.00 0.34 -0.75 4.35 3.99 3mdyA1 LEU 383 HB2 -0.04 0.11 0.04 -0.04 1.64 1.72 3mdyA1 LEU 383 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 3mdyA1 LEU 383 HG -0.00 0.07 -0.21 -0.04 1.64 1.45 3mdyA1 LEU 383 HD13 -0.07 0.00 -0.29 -0.04 0.93 0.54 3mdyA1 LEU 383 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 3mdyA1 ASP 384 H -0.05 0.35 -0.32 -0.55 8.40 7.83 3mdyA1 ASP 384 HA -0.06 0.19 0.76 -0.75 4.63 4.77 3mdyA1 ASP 384 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.75 3mdyA1 ASP 384 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 3mdyA1 GLU 385 H -0.05 0.29 -0.49 -0.55 8.60 7.80 3mdyA1 GLU 385 HA -0.04 0.01 0.34 -0.75 4.29 3.85 3mdyA1 GLU 385 HB2 -0.05 0.14 -0.24 -0.04 2.09 1.89 3mdyA1 GLU 385 HB3 -0.04 -0.05 0.20 -0.04 1.99 2.06 3mdyA1 GLU 385 HG2 -0.06 -0.08 0.05 -0.04 2.34 2.21 3mdyA1 GLU 385 HG3 -0.10 0.11 -0.16 -0.04 2.34 2.15 3mdyA1 SER 386 H -0.05 0.08 -0.38 -0.55 8.46 7.56 3mdyA1 SER 386 HA -0.04 0.20 0.83 -0.75 4.49 4.73 3mdyA1 SER 386 HB2 -0.03 -0.04 0.12 -0.04 3.95 3.95 3mdyA1 SER 386 HB3 -0.03 0.07 -0.01 -0.04 3.93 3.92 3mdyA1 LEU 387 H -0.06 0.31 -0.16 -0.55 8.37 7.92 3mdyA1 LEU 387 HA -0.11 -0.06 0.42 -0.75 4.35 3.86 3mdyA1 LEU 387 HB2 -0.08 -0.01 -0.19 -0.04 1.64 1.32 3mdyA1 LEU 387 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.48 3mdyA1 LEU 387 HG -0.22 -0.07 -0.08 -0.04 1.64 1.23 3mdyA1 LEU 387 HD13 -0.17 0.00 -0.17 -0.04 0.93 0.55 3mdyA1 LEU 387 HD23 -0.42 -0.01 -0.61 -0.04 0.89 -0.19 3mdyA1 ASN 388 H -0.12 0.08 0.17 -0.55 8.53 8.11 3mdyA1 ASN 388 HA -0.09 0.12 0.54 -0.75 4.76 4.57 3mdyA1 ASN 388 HB2 -0.07 0.10 0.17 -0.04 2.88 3.04 3mdyA1 ASN 388 HB3 -0.09 -0.06 0.25 -0.04 2.79 2.85 3mdyA1 ASN 388 HD21 -0.23 0.02 -0.01 -0.04 7.03 6.77 3mdyA1 ASN 388 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 3mdyA1 ARG 389 H -0.07 0.29 0.22 -0.55 8.46 8.35 3mdyA1 ARG 389 HA -0.05 0.12 0.25 -0.75 4.34 3.90 3mdyA1 ARG 389 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 3mdyA1 ARG 389 HB3 0.05 0.02 0.05 -0.04 1.80 1.87 3mdyA1 ARG 389 HG2 0.16 0.06 -0.01 -0.04 1.67 1.84 3mdyA1 ARG 389 HG3 0.02 0.05 -0.05 -0.04 1.67 1.65 3mdyA1 ARG 389 HD2 0.03 -0.04 0.03 -0.04 3.22 3.19 3mdyA1 ARG 389 HD3 0.06 0.11 0.03 -0.04 3.22 3.38 3mdyA1 ASN 390 H -0.15 0.02 -0.35 -0.55 8.53 7.51 3mdyA1 ASN 390 HA -0.04 0.14 0.53 -0.75 4.76 4.63 3mdyA1 ASN 390 HB2 -0.44 -0.03 0.01 -0.04 2.88 2.37 3mdyA1 ASN 390 HB3 -0.27 0.01 0.05 -0.04 2.79 2.53 3mdyA1 ASN 390 HD21 -0.07 0.03 0.00 -0.04 7.03 6.96 3mdyA1 ASN 390 HD22 -0.14 -0.02 0.01 -0.04 7.74 7.55 3mdyA1 HIS 391 H -0.07 0.41 -0.33 -0.55 8.41 7.87 3mdyA1 HIS 391 HA 0.13 0.17 0.92 -0.75 4.63 5.09 3mdyA1 HIS 391 HB2 -0.03 0.02 0.10 -0.04 3.26 3.31 3mdyA1 HIS 391 HB3 0.03 -0.12 0.04 -0.04 3.20 3.11 3mdyA1 HIS 391 HD2 0.06 0.21 -0.08 -0.04 6.97 7.12 3mdyA1 HIS 391 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 3mdyA1 PHE 392 H 0.45 0.25 0.13 -0.55 8.34 8.61 3mdyA1 PHE 392 HA 0.39 0.16 0.48 -0.75 4.62 4.90 3mdyA1 PHE 392 HB2 0.46 0.08 0.12 -0.04 3.15 3.77 3mdyA1 PHE 392 HB3 0.23 -0.03 0.10 -0.04 3.06 3.33 3mdyA1 PHE 392 HD2 0.10 0.02 -0.16 -0.04 7.28 7.19 3mdyA1 PHE 392 HE2 0.01 0.12 -0.29 -0.04 7.38 7.19 3mdyA1 PHE 392 HZ 0.05 -0.00 -0.46 -0.04 7.32 6.87 3mdyA1 GLN 393 H 0.16 0.12 -0.19 -0.55 8.47 8.01 3mdyA1 GLN 393 HA -0.12 0.06 0.33 -0.75 4.36 3.88 3mdyA1 GLN 393 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.13 3mdyA1 GLN 393 HB3 -0.05 0.04 -0.04 -0.04 2.02 1.93 3mdyA1 GLN 393 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 3mdyA1 GLN 393 HG3 -0.05 0.05 0.03 -0.04 2.39 2.39 3mdyA1 GLN 393 HE21 -0.02 0.02 0.03 -0.04 6.97 6.96 3mdyA1 GLN 393 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 3mdyA1 SER 394 H -0.13 0.45 -0.53 -0.55 8.46 7.70 3mdyA1 SER 394 HA -0.15 0.01 0.38 -0.75 4.49 3.98 3mdyA1 SER 394 HB2 -0.62 0.12 -0.03 -0.04 3.95 3.38 3mdyA1 SER 394 HB3 -0.26 -0.14 0.07 -0.04 3.93 3.56 3mdyA1 TYR 395 H -0.41 0.58 -0.16 -0.55 8.29 7.75 3mdyA1 TYR 395 HA -0.10 0.08 0.49 -0.75 4.56 4.28 3mdyA1 TYR 395 HB2 -0.56 0.10 0.09 -0.04 3.06 2.64 3mdyA1 TYR 395 HB3 -0.16 -0.05 0.00 -0.04 2.98 2.73 3mdyA1 TYR 395 HD2 -0.13 0.01 0.05 -0.04 7.15 7.04 3mdyA1 TYR 395 HE2 0.03 0.03 -0.09 -0.04 6.85 6.79 3mdyA1 ILE 396 H -0.34 0.24 -0.14 -0.55 8.25 7.47 3mdyA1 ILE 396 HA -0.39 0.01 0.54 -0.75 4.18 3.58 3mdyA1 ILE 396 HB -0.26 0.10 0.20 -0.04 1.89 1.88 3mdyA1 ILE 396 HG12 -0.70 0.00 -0.05 -0.04 1.49 0.70 3mdyA1 ILE 396 HG13 -0.16 0.03 -0.02 -0.04 1.21 1.02 3mdyA1 ILE 396 HG23 -0.47 0.00 -0.06 -0.04 0.93 0.37 3mdyA1 ILE 396 HD13 -0.54 -0.01 -0.10 -0.04 0.88 0.18 3mdyA1 MET 397 H -0.13 0.62 -0.05 -0.55 8.47 8.36 3mdyA1 MET 397 HA 0.00 0.07 0.42 -0.75 4.52 4.27 3mdyA1 MET 397 HB2 -0.06 0.02 0.13 -0.04 2.15 2.20 3mdyA1 MET 397 HB3 -0.00 0.04 0.06 -0.04 2.03 2.09 3mdyA1 MET 397 HG2 -0.02 0.06 -0.02 -0.04 2.63 2.61 3mdyA1 MET 397 HG3 -0.07 0.07 0.04 -0.04 2.56 2.56 3mdyA1 MET 397 HE3 -0.05 -0.02 -0.24 -0.04 2.10 1.75 3mdyA1 ALA 398 H -0.04 0.46 -0.25 -0.55 8.40 8.03 3mdyA1 ALA 398 HA 0.06 0.02 0.55 -0.75 4.34 4.21 3mdyA1 ALA 398 HB3 0.04 0.04 0.14 -0.04 1.41 1.58 3mdyA1 ASP 399 H 0.08 0.44 -0.20 -0.55 8.40 8.17 3mdyA1 ASP 399 HA 0.20 -0.06 0.46 -0.75 4.63 4.47 3mdyA1 ASP 399 HB2 0.20 0.30 0.29 -0.04 2.71 3.46 3mdyA1 ASP 399 HB3 0.26 -0.05 0.04 -0.04 2.70 2.90 3mdyA1 MET 400 H 0.16 0.39 -0.27 -0.55 8.47 8.20 3mdyA1 MET 400 HA 0.23 -0.10 0.33 -0.75 4.52 4.23 3mdyA1 MET 400 HB2 0.14 0.20 0.20 -0.04 2.15 2.64 3mdyA1 MET 400 HB3 0.15 0.01 0.10 -0.04 2.03 2.25 3mdyA1 MET 400 HG2 0.13 0.13 0.09 -0.04 2.63 2.94 3mdyA1 MET 400 HG3 0.09 0.15 0.10 -0.04 2.56 2.86 3mdyA1 MET 400 HE3 0.06 0.02 -0.18 -0.04 2.10 1.96 3mdyA1 TYR 401 H 0.31 0.37 -0.06 -0.55 8.29 8.35 3mdyA1 TYR 401 HA 0.28 0.14 0.39 -0.75 4.56 4.61 3mdyA1 TYR 401 HB2 0.16 0.10 0.15 -0.04 3.06 3.43 3mdyA1 TYR 401 HB3 0.14 0.07 0.21 -0.04 2.98 3.36 3mdyA1 TYR 401 HD2 0.20 0.11 -0.13 -0.04 7.15 7.29 3mdyA1 TYR 401 HE2 0.07 0.06 -0.28 -0.04 6.85 6.65 3mdyA1 SER 402 H 0.39 0.39 -0.13 -0.55 8.46 8.57 3mdyA1 SER 402 HA 0.31 0.08 0.45 -0.75 4.49 4.57 3mdyA1 SER 402 HB2 0.25 0.00 0.19 -0.04 3.95 4.36 3mdyA1 SER 402 HB3 0.27 -0.01 0.10 -0.04 3.93 4.24 3mdyA1 PHE 403 H 0.33 0.57 -0.14 -0.55 8.34 8.56 3mdyA1 PHE 403 HA 0.09 -0.07 0.31 -0.75 4.62 4.20 3mdyA1 PHE 403 HB2 0.05 0.01 0.05 -0.04 3.15 3.22 3mdyA1 PHE 403 HB3 0.07 0.15 0.08 -0.04 3.06 3.33 3mdyA1 PHE 403 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 3mdyA1 PHE 403 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 3mdyA1 PHE 403 HZ -0.01 0.12 -0.01 -0.04 7.32 7.38 3mdyA1 GLY 404 H 0.21 0.62 -0.26 -0.55 8.43 8.46 3mdyA1 GLY 404 HA2 -0.02 -0.07 0.46 -0.51 4.01 3.87 3mdyA1 GLY 404 HA3 0.12 0.17 0.30 -0.51 4.01 4.09 3mdyA1 LEU 405 H 0.14 0.51 -0.20 -0.55 8.37 8.27 3mdyA1 LEU 405 HA 0.31 0.01 0.46 -0.75 4.35 4.37 3mdyA1 LEU 405 HB2 0.19 0.18 0.17 -0.04 1.64 2.14 3mdyA1 LEU 405 HB3 -0.11 -0.12 0.07 -0.04 1.64 1.43 3mdyA1 LEU 405 HG -0.35 0.24 0.09 -0.04 1.64 1.59 3mdyA1 LEU 405 HD13 -0.06 0.00 0.03 -0.04 0.93 0.87 3mdyA1 LEU 405 HD23 -0.63 -0.03 0.02 -0.04 0.89 0.21 3mdyA1 ILE 406 H 0.11 0.42 -0.20 -0.55 8.25 8.02 3mdyA1 ILE 406 HA 0.22 -0.04 0.49 -0.75 4.18 4.10 3mdyA1 ILE 406 HB -0.33 0.20 0.10 -0.04 1.89 1.82 3mdyA1 ILE 406 HG12 0.17 -0.20 -0.07 -0.04 1.49 1.36 3mdyA1 ILE 406 HG13 0.22 0.25 0.00 -0.04 1.21 1.64 3mdyA1 ILE 406 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 3mdyA1 ILE 406 HD13 0.03 -0.02 -0.26 -0.04 0.88 0.58 3mdyA1 LEU 407 H -0.21 0.60 -0.11 -0.55 8.37 8.11 3mdyA1 LEU 407 HA -0.12 -0.03 0.44 -0.75 4.35 3.88 3mdyA1 LEU 407 HB2 -0.08 0.22 0.17 -0.04 1.64 1.90 3mdyA1 LEU 407 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.43 3mdyA1 LEU 407 HG -0.56 0.17 0.00 -0.04 1.64 1.21 3mdyA1 LEU 407 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3mdyA1 LEU 407 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 3mdyA1 TRP 408 H 0.38 0.50 -0.19 -0.55 7.97 8.11 3mdyA1 TRP 408 HA 0.29 -0.03 0.45 -0.75 4.62 4.57 3mdyA1 TRP 408 HB2 0.54 0.04 0.10 -0.04 3.23 3.87 3mdyA1 TRP 408 HB3 0.24 0.23 0.18 -0.04 3.23 3.85 3mdyA1 TRP 408 HD1 0.73 -0.01 -0.11 -0.04 7.22 7.80 3mdyA1 TRP 408 HE1 0.12 0.48 -0.15 -0.04 10.20 10.60 3mdyA1 TRP 408 HE3 0.03 0.10 -0.16 -0.04 7.59 7.52 3mdyA1 TRP 408 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 3mdyA1 TRP 408 HZ3 -0.14 0.07 -0.60 -0.04 7.13 6.42 3mdyA1 TRP 408 HH2 -0.06 -0.02 -0.10 -0.04 7.19 6.97 3mdyA1 GLU 409 H 0.42 0.41 -0.12 -0.55 8.60 8.77 3mdyA1 GLU 409 HA -0.02 0.06 0.32 -0.75 4.29 3.89 3mdyA1 GLU 409 HB2 0.25 0.10 0.16 -0.04 2.09 2.57 3mdyA1 GLU 409 HB3 0.37 -0.05 -0.05 -0.04 1.99 2.22 3mdyA1 GLU 409 HG2 0.36 0.17 0.16 -0.04 2.34 2.98 3mdyA1 GLU 409 HG3 0.47 0.15 0.11 -0.04 2.34 3.04 3mdyA1 VAL 410 H 0.07 0.48 -0.23 -0.55 8.24 8.02 3mdyA1 VAL 410 HA 0.04 0.04 0.45 -0.75 4.13 3.91 3mdyA1 VAL 410 HB -0.02 0.10 0.15 -0.04 2.12 2.30 3mdyA1 VAL 410 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.78 3mdyA1 VAL 410 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 3mdyA1 ALA 411 H -0.07 0.72 -0.01 -0.55 8.40 8.49 3mdyA1 ALA 411 HA -0.22 -0.06 0.26 -0.75 4.34 3.56 3mdyA1 ALA 411 HB3 -0.55 -0.01 0.07 -0.04 1.41 0.88 3mdyA1 ARG 412 H -0.10 0.51 -0.25 -0.55 8.46 8.07 3mdyA1 ARG 412 HA 0.25 -0.06 0.33 -0.75 4.34 4.10 3mdyA1 ARG 412 HB2 -0.32 0.21 0.02 -0.04 1.90 1.76 3mdyA1 ARG 412 HB3 -0.27 -0.05 -0.04 -0.04 1.80 1.40 3mdyA1 ARG 412 HG2 -0.61 -0.11 0.05 -0.04 1.67 0.96 3mdyA1 ARG 412 HG3 -0.95 0.17 0.06 -0.04 1.67 0.92 3mdyA1 ARG 412 HD2 -2.31 -0.08 -0.04 -0.04 3.22 0.76 3mdyA1 ARG 412 HD3 -1.71 0.06 -0.05 -0.04 3.22 1.48 3mdyA1 ARG 413 H -0.04 0.42 -0.54 -0.55 8.46 7.74 3mdyA1 ARG 413 HA -0.03 0.17 0.69 -0.75 4.34 4.41 3mdyA1 ARG 413 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 3mdyA1 ARG 413 HB3 -0.04 -0.04 0.25 -0.04 1.80 1.94 3mdyA1 ARG 413 HG2 0.01 0.04 -0.05 -0.04 1.67 1.63 3mdyA1 ARG 413 HG3 0.05 -0.05 0.07 -0.04 1.67 1.70 3mdyA1 ARG 413 HD2 -0.02 0.16 -0.14 -0.04 3.22 3.17 3mdyA1 ARG 413 HD3 0.05 -0.17 -0.26 -0.04 3.22 2.79 3mdyA1 CYS 414 H -0.05 0.58 -0.21 -0.55 8.50 8.27 3mdyA1 CYS 414 HA -0.05 -0.01 0.52 -0.75 4.58 4.29 3mdyA1 CYS 414 HB2 -0.12 -0.06 -0.04 -0.04 2.97 2.72 3mdyA1 CYS 414 HB3 -0.15 0.09 0.09 -0.04 2.97 2.95 3mdyA1 VAL 415 H -0.03 0.67 0.37 -0.55 8.24 8.69 3mdyA1 VAL 415 HA -0.00 0.28 0.52 -0.75 4.13 4.17 3mdyA1 VAL 415 HB -0.02 -0.07 0.13 -0.04 2.12 2.12 3mdyA1 VAL 415 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.65 3mdyA1 VAL 415 HG23 -0.02 0.03 -0.03 -0.04 0.95 0.88 3mdyA1 SER 416 H 0.02 0.70 0.31 -0.55 8.46 8.94 3mdyA1 SER 416 HA -0.01 0.01 0.45 -0.75 4.49 4.18 3mdyA1 SER 416 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 3mdyA1 SER 416 HB3 -0.03 0.05 -0.05 -0.04 3.93 3.86 3mdyA1 GLY 417 H -0.00 0.14 0.13 -0.55 8.43 8.16 3mdyA1 GLY 417 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 3mdyA1 GLY 417 HA3 0.01 0.11 0.45 -0.51 4.01 4.08 3mdyA1 GLY 418 H -0.00 0.02 -0.22 -0.55 8.43 7.68 3mdyA1 GLY 418 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.71 3mdyA1 GLY 418 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 3mdyA1 ILE 419 H 0.01 0.34 -0.51 -0.55 8.25 7.54 3mdyA1 ILE 419 HA 0.00 0.16 0.88 -0.75 4.18 4.46 3mdyA1 ILE 419 HB 0.02 0.13 0.05 -0.04 1.89 2.05 3mdyA1 ILE 419 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 3mdyA1 ILE 419 HG13 0.01 0.10 -0.26 -0.04 1.21 1.01 3mdyA1 ILE 419 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 3mdyA1 ILE 419 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 3mdyA1 VAL 420 H -0.00 0.31 0.19 -0.55 8.24 8.19 3mdyA1 VAL 420 HA 0.02 0.18 0.72 -0.75 4.13 4.30 3mdyA1 VAL 420 HB -0.01 -0.11 -0.39 -0.04 2.12 1.57 3mdyA1 VAL 420 HG13 -0.02 -0.00 -0.17 -0.04 0.97 0.74 3mdyA1 VAL 420 HG23 -0.02 0.08 -0.16 -0.04 0.95 0.82 3mdyA1 GLU 421 H -0.01 0.50 0.21 -0.55 8.60 8.76 3mdyA1 GLU 421 HA -0.05 0.06 0.87 -0.75 4.29 4.41 3mdyA1 GLU 421 HB2 -0.11 0.14 0.12 -0.04 2.09 2.20 3mdyA1 GLU 421 HB3 -0.14 0.08 0.08 -0.04 1.99 1.97 3mdyA1 GLU 421 HG2 -0.17 -0.02 0.04 -0.04 2.34 2.15 3mdyA1 GLU 421 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.21 3mdyA1 GLU 422 H -0.07 0.04 0.12 -0.55 8.60 8.14 3mdyA1 GLU 422 HA -0.03 0.15 0.65 -0.75 4.29 4.30 3mdyA1 GLU 422 HB2 -0.05 -0.05 0.07 -0.04 2.09 2.01 3mdyA1 GLU 422 HB3 -0.03 0.07 0.05 -0.04 1.99 2.04 3mdyA1 GLU 422 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 3mdyA1 GLU 422 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 3mdyA1 TYR 423 H 0.05 0.15 0.10 -0.55 8.29 8.03 3mdyA1 TYR 423 HA -0.12 0.10 0.41 -0.75 4.56 4.19 3mdyA1 TYR 423 HB2 -0.12 0.20 -0.12 -0.04 3.06 2.98 3mdyA1 TYR 423 HB3 -0.12 -0.05 0.06 -0.04 2.98 2.83 3mdyA1 TYR 423 HD2 -0.09 0.04 -0.15 -0.04 7.15 6.91 3mdyA1 TYR 423 HE2 0.13 -0.07 -0.14 -0.04 6.85 6.73 3mdyA1 GLN 424 H -0.87 0.30 0.21 -0.55 8.47 7.57 3mdyA1 GLN 424 HA -0.52 0.09 0.50 -0.75 4.36 3.67 3mdyA1 GLN 424 HB2 -0.51 -0.02 -0.00 -0.04 2.15 1.58 3mdyA1 GLN 424 HB3 -0.70 -0.02 0.08 -0.04 2.02 1.34 3mdyA1 GLN 424 HG2 -0.36 0.14 -0.71 -0.04 2.40 1.43 3mdyA1 GLN 424 HG3 -0.70 -0.08 -0.10 -0.04 2.39 1.47 3mdyA1 GLN 424 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 3mdyA1 GLN 424 HE22 -0.08 -0.05 -0.08 -0.04 7.69 7.44 3mdyA1 LEU 425 H -0.09 0.11 0.08 -0.55 8.37 7.93 3mdyA1 LEU 425 HA 0.18 0.11 0.69 -0.75 4.35 4.57 3mdyA1 LEU 425 HB2 0.14 -0.02 0.05 -0.04 1.64 1.77 3mdyA1 LEU 425 HB3 0.12 0.13 0.02 -0.04 1.64 1.87 3mdyA1 LEU 425 HG 0.49 -0.01 -0.02 -0.04 1.64 2.06 3mdyA1 LEU 425 HD13 0.20 0.00 -0.00 -0.04 0.93 1.09 3mdyA1 LEU 425 HD23 0.36 -0.01 0.02 -0.04 0.89 1.22 3mdyA1 PRO 426 HA -0.70 0.01 0.44 -0.51 4.44 3.69 3mdyA1 PRO 426 HB2 -0.77 0.12 -0.01 -0.04 2.28 1.58 3mdyA1 PRO 426 HB3 -0.49 0.08 0.13 -0.04 2.02 1.69 3mdyA1 PRO 426 HG2 -0.50 0.05 0.04 -0.04 2.03 1.58 3mdyA1 PRO 426 HG3 -0.44 0.03 0.02 -0.04 2.03 1.60 3mdyA1 PRO 426 HD2 0.06 -0.01 0.20 -0.04 3.68 3.88 3mdyA1 PRO 426 HD3 0.20 0.18 0.16 -0.04 3.65 4.14 3mdyA1 TYR 427 H -0.69 0.11 0.18 -0.55 8.29 7.34 3mdyA1 TYR 427 HA -0.26 -0.02 0.27 -0.75 4.56 3.80 3mdyA1 TYR 427 HB2 -0.17 0.26 0.04 -0.04 3.06 3.15 3mdyA1 TYR 427 HB3 -0.16 -0.06 0.09 -0.04 2.98 2.81 3mdyA1 TYR 427 HD2 -0.26 0.03 -0.17 -0.04 7.15 6.71 3mdyA1 TYR 427 HE2 -0.27 0.08 -0.21 -0.04 6.85 6.42 3mdyA1 HIS 428 H 0.20 0.33 -0.27 -0.55 8.41 8.13 3mdyA1 HIS 428 HA 0.02 0.11 0.22 -0.75 4.63 4.22 3mdyA1 HIS 428 HB2 0.03 -0.01 0.04 -0.04 3.26 3.28 3mdyA1 HIS 428 HB3 0.04 0.14 0.09 -0.04 3.20 3.43 3mdyA1 HIS 428 HD2 0.14 -0.03 0.05 -0.04 6.97 7.09 3mdyA1 HIS 428 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70 3mdyA1 ASP 429 H -0.63 -0.01 -0.31 -0.55 8.40 6.90 3mdyA1 ASP 429 HA -0.23 0.18 0.58 -0.75 4.63 4.40 3mdyA1 ASP 429 HB2 -0.20 0.03 0.07 -0.04 2.71 2.58 3mdyA1 ASP 429 HB3 -0.51 -0.00 0.02 -0.04 2.70 2.16 3mdyA1 LEU 430 H -0.10 0.37 -0.32 -0.55 8.37 7.77 3mdyA1 LEU 430 HA -0.07 0.18 0.84 -0.75 4.35 4.54 3mdyA1 LEU 430 HB2 -0.02 0.02 -0.00 -0.04 1.64 1.60 3mdyA1 LEU 430 HB3 -0.08 0.00 0.02 -0.04 1.64 1.55 3mdyA1 LEU 430 HG -0.10 -0.15 -0.24 -0.04 1.64 1.11 3mdyA1 LEU 430 HD13 -0.00 -0.00 -0.12 -0.04 0.93 0.77 3mdyA1 LEU 430 HD23 -0.07 0.03 -0.07 -0.04 0.89 0.73 3mdyA1 VAL 431 H -0.03 0.44 0.05 -0.55 8.24 8.15 3mdyA1 VAL 431 HA -0.04 0.15 0.72 -0.75 4.13 4.20 3mdyA1 VAL 431 HB -0.05 -0.06 0.06 -0.04 2.12 2.04 3mdyA1 VAL 431 HG13 -0.11 -0.03 -0.27 -0.04 0.97 0.52 3mdyA1 VAL 431 HG23 -0.01 0.05 -0.18 -0.04 0.95 0.76 3mdyA1 PRO 432 HA 0.01 0.07 0.55 -0.51 4.44 4.56 3mdyA1 PRO 432 HB2 -0.00 0.19 -0.13 -0.04 2.28 2.30 3mdyA1 PRO 432 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 3mdyA1 PRO 432 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.00 3mdyA1 PRO 432 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 3mdyA1 PRO 432 HD2 -0.03 -0.01 0.15 -0.04 3.68 3.75 3mdyA1 PRO 432 HD3 -0.03 0.16 0.18 -0.04 3.65 3.92 3mdyA1 SER 433 H 0.03 0.07 0.11 -0.55 8.46 8.13 3mdyA1 SER 433 HA 0.04 0.03 0.48 -0.75 4.49 4.28 3mdyA1 SER 433 HB2 0.03 0.01 -0.01 -0.04 3.95 3.94 3mdyA1 SER 433 HB3 0.05 -0.03 0.08 -0.04 3.93 3.98 3mdyA1 ASP 434 H 0.03 0.04 0.12 -0.55 8.40 8.04 3mdyA1 ASP 434 HA 0.00 -0.05 0.33 -0.75 4.63 4.16 3mdyA1 ASP 434 HB2 0.01 -0.06 -0.06 -0.04 2.71 2.55 3mdyA1 ASP 434 HB3 0.00 0.13 -0.03 -0.04 2.70 2.76 3mdyA1 PRO 435 HA -0.03 0.07 0.31 -0.51 4.44 4.27 3mdyA1 PRO 435 HB2 -0.06 -0.01 -0.10 -0.04 2.28 2.08 3mdyA1 PRO 435 HB3 -0.04 0.15 -0.00 -0.04 2.02 2.09 3mdyA1 PRO 435 HG2 -0.03 -0.14 -0.04 -0.04 2.03 1.78 3mdyA1 PRO 435 HG3 -0.01 0.10 -0.04 -0.04 2.03 2.04 3mdyA1 PRO 435 HD2 0.01 -0.11 0.15 -0.04 3.68 3.68 3mdyA1 PRO 435 HD3 0.01 0.30 0.02 -0.04 3.65 3.94 3mdyA1 SER 436 H -0.05 0.06 0.18 -0.55 8.46 8.11 3mdyA1 SER 436 HA -0.14 0.23 0.67 -0.75 4.49 4.50 3mdyA1 SER 436 HB2 -0.01 0.00 0.18 -0.04 3.95 4.08 3mdyA1 SER 436 HB3 -0.03 0.16 0.13 -0.04 3.93 4.16 3mdyA1 TYR 437 H -0.11 0.21 0.16 -0.55 8.29 8.00 3mdyA1 TYR 437 HA -0.02 0.14 0.49 -0.75 4.56 4.41 3mdyA1 TYR 437 HB2 -0.01 -0.05 0.15 -0.04 3.06 3.11 3mdyA1 TYR 437 HB3 -0.01 0.11 0.01 -0.04 2.98 3.05 3mdyA1 TYR 437 HD2 0.00 -0.01 0.06 -0.04 7.15 7.15 3mdyA1 TYR 437 HE2 0.02 0.02 -0.05 -0.04 6.85 6.79 3mdyA1 GLU 438 H 0.09 0.09 -0.11 -0.55 8.60 8.12 3mdyA1 GLU 438 HA 0.03 0.12 0.36 -0.75 4.29 4.04 3mdyA1 GLU 438 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 3mdyA1 GLU 438 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 3mdyA1 GLU 438 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 3mdyA1 GLU 438 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3mdyA1 ASP 439 H -0.01 -0.01 -0.32 -0.55 8.40 7.51 3mdyA1 ASP 439 HA -0.04 0.09 0.36 -0.75 4.63 4.28 3mdyA1 ASP 439 HB2 -0.05 0.09 0.15 -0.04 2.71 2.86 3mdyA1 ASP 439 HB3 -0.06 0.10 0.01 -0.04 2.70 2.71 3mdyA1 MET 440 H -0.05 0.50 -0.14 -0.55 8.47 8.23 3mdyA1 MET 440 HA -0.17 0.06 0.34 -0.75 4.52 3.98 3mdyA1 MET 440 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 3mdyA1 MET 440 HB3 -0.09 0.07 -0.06 -0.04 2.03 1.91 3mdyA1 MET 440 HG2 -0.08 0.07 -0.19 -0.04 2.63 2.39 3mdyA1 MET 440 HG3 -0.06 0.06 -0.38 -0.04 2.56 2.14 3mdyA1 MET 440 HE3 -0.29 0.06 -0.02 -0.04 2.10 1.81 3mdyA1 ARG 441 H -0.00 0.75 -0.07 -0.55 8.46 8.59 3mdyA1 ARG 441 HA -0.04 -0.03 0.35 -0.75 4.34 3.87 3mdyA1 ARG 441 HB2 -0.00 0.05 0.12 -0.04 1.90 2.04 3mdyA1 ARG 441 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 3mdyA1 ARG 441 HG2 -0.01 -0.06 -0.10 -0.04 1.67 1.45 3mdyA1 ARG 441 HG3 0.05 0.08 0.04 -0.04 1.67 1.80 3mdyA1 ARG 441 HD2 -0.03 0.12 -0.05 -0.04 3.22 3.23 3mdyA1 ARG 441 HD3 0.00 -0.08 -0.10 -0.04 3.22 3.00 3mdyA1 GLU 442 H -0.05 0.46 -0.33 -0.55 8.60 8.14 3mdyA1 GLU 442 HA -0.05 -0.02 0.32 -0.75 4.29 3.79 3mdyA1 GLU 442 HB2 -0.04 0.02 0.14 -0.04 2.09 2.17 3mdyA1 GLU 442 HB3 -0.06 0.18 0.18 -0.04 1.99 2.25 3mdyA1 GLU 442 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.26 3mdyA1 GLU 442 HG3 -0.05 0.01 -0.14 -0.04 2.34 2.12 3mdyA1 ILE 443 H -0.12 0.41 -0.11 -0.55 8.25 7.89 3mdyA1 ILE 443 HA -0.11 0.02 0.37 -0.75 4.18 3.70 3mdyA1 ILE 443 HB -0.30 0.06 0.11 -0.04 1.89 1.73 3mdyA1 ILE 443 HG12 -0.12 0.12 0.09 -0.04 1.49 1.53 3mdyA1 ILE 443 HG13 -0.16 0.00 -0.09 -0.04 1.21 0.92 3mdyA1 ILE 443 HG23 -0.27 -0.01 -0.17 -0.04 0.93 0.44 3mdyA1 ILE 443 HD13 -0.09 -0.01 -0.01 -0.04 0.88 0.73 3mdyA1 VAL 444 H -0.16 0.56 -0.04 -0.55 8.24 8.06 3mdyA1 VAL 444 HA -0.11 0.21 0.41 -0.75 4.13 3.88 3mdyA1 VAL 444 HB -0.15 0.04 0.03 -0.04 2.12 2.00 3mdyA1 VAL 444 HG13 -0.08 0.02 -0.10 -0.04 0.97 0.77 3mdyA1 VAL 444 HG23 -0.46 0.02 -0.07 -0.04 0.95 0.39 3mdyA1 CYS 445 H -0.06 0.31 0.12 -0.55 8.50 8.32 3mdyA1 CYS 445 HA 0.04 0.08 0.60 -0.75 4.58 4.55 3mdyA1 CYS 445 HB2 -0.03 0.16 0.22 -0.04 2.97 3.28 3mdyA1 CYS 445 HB3 0.00 -0.03 0.01 -0.04 2.97 2.90 3mdyA1 ILE 446 H -0.05 0.36 -0.00 -0.55 8.25 8.02 3mdyA1 ILE 446 HA -0.04 0.11 0.51 -0.75 4.18 4.00 3mdyA1 ILE 446 HB -0.04 0.12 0.25 -0.04 1.89 2.18 3mdyA1 ILE 446 HG12 -0.03 0.05 -0.11 -0.04 1.49 1.36 3mdyA1 ILE 446 HG13 -0.03 -0.05 -0.04 -0.04 1.21 1.05 3mdyA1 ILE 446 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 3mdyA1 ILE 446 HD13 -0.02 0.01 -0.15 -0.04 0.88 0.67 3mdyA1 LYS 447 H -0.06 0.58 0.17 -0.55 8.42 8.56 3mdyA1 LYS 447 HA -0.05 0.05 0.50 -0.75 4.32 4.07 3mdyA1 LYS 447 HB2 -0.07 0.10 0.16 -0.04 1.87 2.02 3mdyA1 LYS 447 HB3 -0.05 -0.06 0.13 -0.04 1.79 1.76 3mdyA1 LYS 447 HG2 -0.04 -0.07 0.01 -0.04 1.46 1.32 3mdyA1 LYS 447 HG3 -0.05 0.18 0.08 -0.04 1.46 1.62 3mdyA1 LYS 447 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 3mdyA1 LYS 447 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 3mdyA1 LYS 447 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.83 3mdyA1 LYS 447 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.91 3mdyA1 LYS 448 H -0.05 -0.04 -0.85 -0.55 8.42 6.92 3mdyA1 LYS 448 HA -0.03 0.29 0.26 -0.75 4.32 4.09 3mdyA1 LYS 448 HB2 -0.05 -0.01 -0.00 -0.04 1.87 1.77 3mdyA1 LYS 448 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 3mdyA1 LYS 448 HG2 -0.07 0.18 -0.22 -0.04 1.46 1.30 3mdyA1 LYS 448 HG3 -0.09 0.13 -0.36 -0.04 1.46 1.10 3mdyA1 LYS 448 HD2 -0.19 -0.10 -0.01 -0.04 1.69 1.35 3mdyA1 LYS 448 HD3 -0.47 -0.07 0.04 -0.04 1.68 1.13 3mdyA1 LYS 448 HE2 -0.20 0.25 0.08 -0.04 2.99 3.07 3mdyA1 LYS 448 HE3 -0.17 -0.04 0.01 -0.04 2.99 2.75 3mdyA1 LEU 449 H -0.08 0.47 -0.15 -0.55 8.37 8.07 3mdyA1 LEU 449 HA -0.07 0.06 0.58 -0.75 4.35 4.17 3mdyA1 LEU 449 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.47 3mdyA1 LEU 449 HB3 -0.07 -0.07 0.02 -0.04 1.64 1.48 3mdyA1 LEU 449 HG -0.07 0.09 -0.10 -0.04 1.64 1.52 3mdyA1 LEU 449 HD13 -0.07 -0.03 -0.00 -0.04 0.93 0.79 3mdyA1 LEU 449 HD23 -0.06 -0.01 -0.00 -0.04 0.89 0.78 3mdyA1 ARG 450 H -0.16 0.19 0.16 -0.55 8.46 8.10 3mdyA1 ARG 450 HA -0.37 0.16 0.62 -0.75 4.34 4.00 3mdyA1 ARG 450 HB2 -0.29 -0.06 -0.03 -0.04 1.90 1.48 3mdyA1 ARG 450 HB3 -1.34 0.02 0.05 -0.04 1.80 0.49 3mdyA1 ARG 450 HG2 -0.19 0.08 -0.58 -0.04 1.67 0.95 3mdyA1 ARG 450 HG3 -0.22 -0.04 -0.10 -0.04 1.67 1.26 3mdyA1 ARG 450 HD2 -1.76 -0.09 0.02 -0.04 3.22 1.35 3mdyA1 ARG 450 HD3 -0.34 0.09 0.10 -0.04 3.22 3.03 3mdyA1 PRO 451 HA -0.68 -0.06 0.42 -0.51 4.44 3.61 3mdyA1 PRO 451 HB2 -1.57 0.07 -0.03 -0.04 2.28 0.71 3mdyA1 PRO 451 HB3 -2.48 -0.04 0.10 -0.04 2.02 -0.44 3mdyA1 PRO 451 HG2 -1.35 0.07 0.08 -0.04 2.03 0.80 3mdyA1 PRO 451 HG3 -1.75 -0.08 0.10 -0.04 2.03 0.25 3mdyA1 PRO 451 HD2 -2.26 0.15 0.14 -0.04 3.68 1.67 3mdyA1 PRO 451 HD3 -1.38 0.20 0.15 -0.04 3.65 2.58 3mdyA1 SER 452 H -0.11 0.01 0.18 -0.55 8.46 8.00 3mdyA1 SER 452 HA -0.17 0.00 0.55 -0.75 4.49 4.12 3mdyA1 SER 452 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 3mdyA1 SER 452 HB3 -0.03 0.00 -0.00 -0.04 3.93 3.86 3mdyA1 PHE 453 H -0.05 0.18 0.12 -0.55 8.34 8.04 3mdyA1 PHE 453 HA -0.58 0.19 0.67 -0.75 4.62 4.14 3mdyA1 PHE 453 HB2 0.03 -0.03 0.09 -0.04 3.15 3.19 3mdyA1 PHE 453 HB3 -0.07 0.05 -0.02 -0.04 3.06 2.98 3mdyA1 PHE 453 HD2 0.32 0.01 -0.24 -0.04 7.28 7.33 3mdyA1 PHE 453 HE2 0.53 0.01 -0.10 -0.04 7.38 7.78 3mdyA1 PHE 453 HZ 0.16 0.04 0.02 -0.04 7.32 7.49 3mdyA1 PRO 454 HA -0.18 0.05 0.54 -0.51 4.44 4.34 3mdyA1 PRO 454 HB2 -0.50 -0.09 -0.06 -0.04 2.28 1.59 3mdyA1 PRO 454 HB3 -0.24 0.05 0.07 -0.04 2.02 1.86 3mdyA1 PRO 454 HG2 -0.80 0.09 0.06 -0.04 2.03 1.34 3mdyA1 PRO 454 HG3 -0.40 0.08 0.07 -0.04 2.03 1.75 3mdyA1 PRO 454 HD2 -2.47 0.07 0.20 -0.04 3.68 1.45 3mdyA1 PRO 454 HD3 -0.59 0.33 0.23 -0.04 3.65 3.57 3mdyA1 ASN 455 H -0.06 0.16 0.16 -0.55 8.53 8.24 3mdyA1 ASN 455 HA 0.03 0.12 0.29 -0.75 4.76 4.45 3mdyA1 ASN 455 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 3mdyA1 ASN 455 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 3mdyA1 ASN 455 HD21 -0.01 0.04 0.04 -0.04 7.03 7.06 3mdyA1 ASN 455 HD22 -0.01 -0.00 0.05 -0.04 7.74 7.74 3mdyA1 ARG 456 H -0.00 0.09 -0.19 -0.55 8.46 7.81 3mdyA1 ARG 456 HA 0.07 0.06 0.30 -0.75 4.34 4.02 3mdyA1 ARG 456 HB2 0.08 0.06 0.00 -0.04 1.90 2.01 3mdyA1 ARG 456 HB3 0.04 0.01 0.04 -0.04 1.80 1.84 3mdyA1 ARG 456 HG2 0.02 -0.03 -0.10 -0.04 1.67 1.52 3mdyA1 ARG 456 HG3 0.15 -0.04 -0.22 -0.04 1.67 1.52 3mdyA1 ARG 456 HD2 0.17 -0.03 -0.19 -0.04 3.22 3.13 3mdyA1 ARG 456 HD3 0.07 0.03 -0.15 -0.04 3.22 3.13 3mdyA1 TRP 457 H 0.18 0.41 -0.53 -0.55 7.97 7.49 3mdyA1 TRP 457 HA -0.04 0.01 0.41 -0.75 4.62 4.25 3mdyA1 TRP 457 HB2 0.02 0.19 -0.02 -0.04 3.23 3.38 3mdyA1 TRP 457 HB3 -0.07 -0.07 -0.19 -0.04 3.23 2.86 3mdyA1 TRP 457 HD1 -0.06 -0.07 -0.17 -0.04 7.22 6.88 3mdyA1 TRP 457 HE1 -0.14 0.12 -0.09 -0.04 10.20 10.06 3mdyA1 TRP 457 HE3 -0.49 -0.01 -0.04 -0.04 7.59 7.01 3mdyA1 TRP 457 HZ2 -0.36 0.01 -0.23 -0.04 7.44 6.81 3mdyA1 TRP 457 HZ3 -0.83 0.01 -0.05 -0.04 7.13 6.22 3mdyA1 TRP 457 HH2 -0.27 0.02 -0.00 -0.04 7.19 6.90 3mdyA1 SER 458 H 0.18 0.61 -0.18 -0.55 8.46 8.52 3mdyA1 SER 458 HA 0.12 0.02 0.31 -0.75 4.49 4.19 3mdyA1 SER 458 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 3mdyA1 SER 458 HB3 0.13 -0.03 0.06 -0.04 3.93 4.05 3mdyA1 SER 459 H 0.10 0.34 -0.58 -0.55 8.46 7.78 3mdyA1 SER 459 HA 0.04 0.15 0.77 -0.75 4.49 4.70 3mdyA1 SER 459 HB2 0.05 0.11 0.04 -0.04 3.95 4.11 3mdyA1 SER 459 HB3 0.03 -0.05 0.15 -0.04 3.93 4.02 3mdyA1 ASP 460 H 0.04 0.50 -0.28 -0.55 8.40 8.12 3mdyA1 ASP 460 HA -0.01 0.13 0.85 -0.75 4.63 4.85 3mdyA1 ASP 460 HB2 -0.00 0.11 -0.13 -0.04 2.71 2.65 3mdyA1 ASP 460 HB3 -0.03 0.02 0.13 -0.04 2.70 2.78 3mdyA1 GLU 461 H -0.02 0.22 0.13 -0.55 8.60 8.39 3mdyA1 GLU 461 HA -0.02 0.11 0.32 -0.75 4.29 3.94 3mdyA1 GLU 461 HB2 -0.02 0.07 0.11 -0.04 2.09 2.21 3mdyA1 GLU 461 HB3 -0.03 -0.00 0.13 -0.04 1.99 2.05 3mdyA1 GLU 461 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.34 3mdyA1 GLU 461 HG3 -0.04 -0.00 -0.18 -0.04 2.34 2.08 3mdyA1 CYS 462 H -0.07 0.09 -0.13 -0.55 8.50 7.84 3mdyA1 CYS 462 HA -0.10 0.13 0.41 -0.75 4.58 4.26 3mdyA1 CYS 462 HB2 -0.08 0.06 0.09 -0.04 2.97 3.00 3mdyA1 CYS 462 HB3 -0.12 -0.02 0.08 -0.04 2.97 2.87 3mdyA1 LEU 463 H -0.17 0.11 -0.18 -0.55 8.37 7.59 3mdyA1 LEU 463 HA -0.52 0.04 0.36 -0.75 4.35 3.48 3mdyA1 LEU 463 HB2 -0.23 0.13 0.16 -0.04 1.64 1.66 3mdyA1 LEU 463 HB3 -0.95 0.00 0.06 -0.04 1.64 0.71 3mdyA1 LEU 463 HG -0.28 -0.15 -0.02 -0.04 1.64 1.15 3mdyA1 LEU 463 HD13 -0.17 0.04 -0.09 -0.04 0.93 0.66 3mdyA1 LEU 463 HD23 -0.73 0.01 -0.03 -0.04 0.89 0.10 3mdyA1 ARG 464 H -0.09 0.55 -0.15 -0.55 8.46 8.21 3mdyA1 ARG 464 HA 0.00 0.00 0.43 -0.75 4.34 4.02 3mdyA1 ARG 464 HB2 -0.03 0.00 0.17 -0.04 1.90 2.00 3mdyA1 ARG 464 HB3 0.01 0.00 -0.04 -0.04 1.80 1.73 3mdyA1 ARG 464 HG2 0.07 0.00 -0.00 -0.04 1.67 1.69 3mdyA1 ARG 464 HG3 0.04 0.00 0.07 -0.04 1.67 1.74 3mdyA1 ARG 464 HD2 0.04 0.26 -0.10 -0.04 3.22 3.38 3mdyA1 ARG 464 HD3 0.01 0.00 -0.20 -0.04 3.22 2.98 3mdyA1 GLN 465 H -0.10 0.62 -0.09 -0.55 8.47 8.36 3mdyA1 GLN 465 HA -0.06 0.02 0.48 -0.75 4.36 4.05 3mdyA1 GLN 465 HB2 -0.09 0.13 0.20 -0.04 2.15 2.35 3mdyA1 GLN 465 HB3 -0.07 -0.04 0.01 -0.04 2.02 1.87 3mdyA1 GLN 465 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.32 3mdyA1 GLN 465 HG3 -0.04 0.07 0.07 -0.04 2.39 2.45 3mdyA1 GLN 465 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.88 3mdyA1 GLN 465 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 3mdyA1 MET 466 H -0.24 0.50 -0.13 -0.55 8.47 8.05 3mdyA1 MET 466 HA -0.19 0.01 0.42 -0.75 4.52 4.01 3mdyA1 MET 466 HB2 -0.58 0.11 0.14 -0.04 2.15 1.78 3mdyA1 MET 466 HB3 -0.41 -0.02 -0.04 -0.04 2.03 1.52 3mdyA1 MET 466 HG2 -0.25 0.16 -0.02 -0.04 2.63 2.49 3mdyA1 MET 466 HG3 -0.35 -0.03 -0.07 -0.04 2.56 2.07 3mdyA1 MET 466 HE3 -0.15 -0.01 -0.04 -0.04 2.10 1.86 3mdyA1 GLY 467 H -0.34 0.62 -0.14 -0.55 8.43 8.02 3mdyA1 GLY 467 HA2 -0.55 0.00 0.38 -0.51 4.01 3.33 3mdyA1 GLY 467 HA3 -0.34 0.08 0.30 -0.51 4.01 3.53 3mdyA1 LYS 468 H -0.08 0.43 -0.24 -0.55 8.42 7.98 3mdyA1 LYS 468 HA 0.04 0.02 0.41 -0.75 4.32 4.04 3mdyA1 LYS 468 HB2 0.02 -0.00 0.08 -0.04 1.87 1.92 3mdyA1 LYS 468 HB3 -0.03 0.12 0.15 -0.04 1.79 1.99 3mdyA1 LYS 468 HG2 -0.01 0.00 -0.25 -0.04 1.46 1.16 3mdyA1 LYS 468 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.40 3mdyA1 LYS 468 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3mdyA1 LYS 468 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3mdyA1 LYS 468 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 3mdyA1 LYS 468 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 3mdyA1 LEU 469 H -0.11 0.49 -0.19 -0.55 8.37 8.01 3mdyA1 LEU 469 HA -0.07 -0.00 0.46 -0.75 4.35 3.99 3mdyA1 LEU 469 HB2 -0.08 0.13 0.15 -0.04 1.64 1.80 3mdyA1 LEU 469 HB3 -0.12 0.11 0.16 -0.04 1.64 1.76 3mdyA1 LEU 469 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 3mdyA1 LEU 469 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 3mdyA1 LEU 469 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3mdyA1 MET 470 H -0.24 0.62 -0.07 -0.55 8.47 8.24 3mdyA1 MET 470 HA -0.43 -0.02 0.43 -0.75 4.52 3.75 3mdyA1 MET 470 HB2 -0.38 0.16 0.16 -0.04 2.15 2.04 3mdyA1 MET 470 HB3 -1.61 -0.01 -0.08 -0.04 2.03 0.29 3mdyA1 MET 470 HG2 -0.10 0.08 0.05 -0.04 2.63 2.62 3mdyA1 MET 470 HG3 -0.19 0.05 0.02 -0.04 2.56 2.40 3mdyA1 MET 470 HE3 -0.27 0.03 -0.35 -0.04 2.10 1.47 3mdyA1 THR 471 H -0.30 0.54 -0.15 -0.55 8.28 7.82 3mdyA1 THR 471 HA -0.79 0.03 0.31 -0.75 4.39 3.18 3mdyA1 THR 471 HB 0.01 0.10 0.12 -0.04 4.32 4.51 3mdyA1 THR 471 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.21 3mdyA1 GLU 472 H -0.16 0.42 -0.36 -0.55 8.60 7.95 3mdyA1 GLU 472 HA 0.01 0.06 0.46 -0.75 4.29 4.07 3mdyA1 GLU 472 HB2 -0.04 0.08 0.15 -0.04 2.09 2.23 3mdyA1 GLU 472 HB3 0.00 -0.07 0.11 -0.04 1.99 1.99 3mdyA1 GLU 472 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3mdyA1 GLU 472 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 3mdyA1 CYS 473 H -0.19 0.40 -0.24 -0.55 8.50 7.92 3mdyA1 CYS 473 HA 0.07 -0.04 0.73 -0.75 4.58 4.58 3mdyA1 CYS 473 HB2 -0.11 0.11 0.24 -0.04 2.97 3.16 3mdyA1 CYS 473 HB3 0.12 0.11 0.04 -0.04 2.97 3.20 3mdyA1 TRP 474 H -0.15 0.42 -0.12 -0.55 7.97 7.57 3mdyA1 TRP 474 HA 0.24 0.15 0.77 -0.75 4.62 5.02 3mdyA1 TRP 474 HB2 -0.09 -0.02 0.14 -0.04 3.23 3.23 3mdyA1 TRP 474 HB3 -0.15 -0.05 0.03 -0.04 3.23 3.02 3mdyA1 TRP 474 HD1 0.10 0.05 -0.35 -0.04 7.22 6.98 3mdyA1 TRP 474 HE1 0.04 -0.04 -0.07 -0.04 10.20 10.09 3mdyA1 TRP 474 HE3 -0.16 -0.07 -0.31 -0.04 7.59 7.01 3mdyA1 TRP 474 HZ2 0.07 0.03 -0.09 -0.04 7.44 7.41 3mdyA1 TRP 474 HZ3 0.01 -0.03 -0.12 -0.04 7.13 6.96 3mdyA1 TRP 474 HH2 0.34 -0.03 -0.09 -0.04 7.19 7.37 3mdyA1 ALA 475 H 0.24 0.12 -0.49 -0.55 8.40 7.73 3mdyA1 ALA 475 HA 0.31 0.02 0.35 -0.75 4.34 4.27 3mdyA1 ALA 475 HB3 0.15 -0.00 -0.05 -0.04 1.41 1.46 3mdyA1 HIS 476 H 0.26 0.10 0.15 -0.55 8.41 8.38 3mdyA1 HIS 476 HA 0.07 0.11 0.43 -0.75 4.63 4.49 3mdyA1 HIS 476 HB2 0.05 0.11 0.16 -0.04 3.26 3.54 3mdyA1 HIS 476 HB3 0.05 -0.09 0.12 -0.04 3.20 3.23 3mdyA1 HIS 476 HD2 0.01 -0.07 -0.18 -0.04 6.97 6.69 3mdyA1 HIS 476 HE1 -0.03 0.02 0.04 -0.04 7.75 7.74 3mdyA1 ASN 477 H 0.15 0.05 -0.20 -0.55 8.53 7.99 3mdyA1 ASN 477 HA -0.01 0.15 0.55 -0.75 4.76 4.69 3mdyA1 ASN 477 HB2 0.12 0.05 0.04 -0.04 2.88 3.05 3mdyA1 ASN 477 HB3 0.08 -0.00 0.10 -0.04 2.79 2.93 3mdyA1 ASN 477 HD21 0.04 0.01 -0.04 -0.04 7.03 6.99 3mdyA1 ASN 477 HD22 0.05 0.04 -0.02 -0.04 7.74 7.78 3mdyA1 PRO 478 HA 0.02 0.19 0.28 -0.51 4.44 4.42 3mdyA1 PRO 478 HB2 -0.03 -0.04 0.06 -0.04 2.28 2.24 3mdyA1 PRO 478 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 3mdyA1 PRO 478 HG2 -0.07 -0.02 0.10 -0.04 2.03 2.00 3mdyA1 PRO 478 HG3 -0.09 0.07 0.10 -0.04 2.03 2.07 3mdyA1 PRO 478 HD2 -0.04 0.01 0.22 -0.04 3.68 3.82 3mdyA1 PRO 478 HD3 -0.13 0.43 0.42 -0.04 3.65 4.33 3mdyA1 ALA 479 H 0.01 0.07 -0.27 -0.55 8.40 7.66 3mdyA1 ALA 479 HA 0.01 0.06 0.28 -0.75 4.34 3.93 3mdyA1 ALA 479 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 3mdyA1 SER 480 H 0.04 0.38 -0.40 -0.55 8.46 7.93 3mdyA1 SER 480 HA 0.04 0.06 0.61 -0.75 4.49 4.44 3mdyA1 SER 480 HB2 0.08 0.11 -0.01 -0.04 3.95 4.09 3mdyA1 SER 480 HB3 0.06 -0.04 0.08 -0.04 3.93 3.99 3mdyA1 ARG 481 H 0.06 0.32 -0.22 -0.55 8.46 8.07 3mdyA1 ARG 481 HA 0.08 0.27 0.54 -0.75 4.34 4.47 3mdyA1 ARG 481 HB2 0.07 -0.02 0.15 -0.04 1.90 2.06 3mdyA1 ARG 481 HB3 0.11 0.03 0.14 -0.04 1.80 2.04 3mdyA1 ARG 481 HG2 0.17 -0.08 -0.17 -0.04 1.67 1.55 3mdyA1 ARG 481 HG3 0.10 -0.05 -0.07 -0.04 1.67 1.61 3mdyA1 ARG 481 HD2 0.10 -0.10 0.08 -0.04 3.22 3.27 3mdyA1 ARG 481 HD3 0.22 0.06 0.11 -0.04 3.22 3.56 3mdyA1 LEU 482 H 0.05 0.36 0.19 -0.55 8.37 8.43 3mdyA1 LEU 482 HA 0.03 0.01 0.52 -0.75 4.35 4.15 3mdyA1 LEU 482 HB2 0.04 -0.00 -0.02 -0.04 1.64 1.62 3mdyA1 LEU 482 HB3 0.03 -0.13 0.05 -0.04 1.64 1.55 3mdyA1 LEU 482 HG 0.02 0.15 -0.05 -0.04 1.64 1.72 3mdyA1 LEU 482 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 3mdyA1 LEU 482 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3mdyA1 THR 483 H 0.03 0.03 0.19 -0.55 8.28 7.98 3mdyA1 THR 483 HA 0.04 0.27 0.70 -0.75 4.39 4.65 3mdyA1 THR 483 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 3mdyA1 THR 483 HG23 0.01 0.07 0.05 -0.04 1.22 1.31 3mdyA1 ALA 484 H 0.08 0.24 0.15 -0.55 8.40 8.33 3mdyA1 ALA 484 HA -0.07 0.12 0.44 -0.75 4.34 4.07 3mdyA1 ALA 484 HB3 -0.07 0.05 0.05 -0.04 1.41 1.40 3mdyA1 LEU 485 H 0.01 0.13 -0.08 -0.55 8.37 7.89 3mdyA1 LEU 485 HA -0.01 0.14 0.55 -0.75 4.35 4.28 3mdyA1 LEU 485 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 3mdyA1 LEU 485 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 3mdyA1 LEU 485 HG 0.02 -0.03 -0.20 -0.04 1.64 1.38 3mdyA1 LEU 485 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3mdyA1 LEU 485 HD23 0.02 0.03 -0.02 -0.04 0.89 0.87 3mdyA1 ARG 486 H 0.02 0.05 -0.27 -0.55 8.46 7.70 3mdyA1 ARG 486 HA 0.02 0.00 0.33 -0.75 4.34 3.93 3mdyA1 ARG 486 HB2 0.02 0.00 0.12 -0.04 1.90 2.00 3mdyA1 ARG 486 HB3 0.02 0.00 0.14 -0.04 1.80 1.92 3mdyA1 ARG 486 HG2 0.02 0.00 0.01 -0.04 1.67 1.66 3mdyA1 ARG 486 HG3 0.02 0.00 -0.15 -0.04 1.67 1.50 3mdyA1 ARG 486 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 3mdyA1 ARG 486 HD3 0.02 -0.04 0.09 -0.04 3.22 3.24 3mdyA1 VAL 487 H 0.02 0.53 -0.22 -0.55 8.24 8.01 3mdyA1 VAL 487 HA 0.04 0.03 0.32 -0.75 4.13 3.76 3mdyA1 VAL 487 HB -0.01 0.07 0.12 -0.04 2.12 2.27 3mdyA1 VAL 487 HG13 0.15 -0.01 -0.13 -0.04 0.97 0.95 3mdyA1 VAL 487 HG23 0.07 0.07 -0.08 -0.04 0.95 0.97 3mdyA1 LYS 488 H -0.01 0.61 -0.12 -0.55 8.42 8.34 3mdyA1 LYS 488 HA 0.06 0.01 0.38 -0.75 4.32 4.01 3mdyA1 LYS 488 HB2 -0.08 0.11 0.09 -0.04 1.87 1.95 3mdyA1 LYS 488 HB3 0.01 0.07 0.17 -0.04 1.79 2.00 3mdyA1 LYS 488 HG2 0.14 -0.03 -0.20 -0.04 1.46 1.33 3mdyA1 LYS 488 HG3 -0.30 0.00 -0.02 -0.04 1.46 1.10 3mdyA1 LYS 488 HD2 -0.11 0.02 -0.02 -0.04 1.69 1.54 3mdyA1 LYS 488 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3mdyA1 LYS 488 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 3mdyA1 LYS 488 HE3 -0.20 -0.01 -0.02 -0.04 2.99 2.71 3mdyA1 LYS 489 H 0.05 0.67 -0.09 -0.55 8.42 8.49 3mdyA1 LYS 489 HA 0.08 0.00 0.47 -0.75 4.32 4.12 3mdyA1 LYS 489 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 3mdyA1 LYS 489 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.74 3mdyA1 LYS 489 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 3mdyA1 LYS 489 HG3 0.04 0.11 0.03 -0.04 1.46 1.59 3mdyA1 LYS 489 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3mdyA1 LYS 489 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 3mdyA1 LYS 489 HE2 0.02 0.01 -0.03 -0.04 2.99 2.96 3mdyA1 LYS 489 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 3mdyA1 THR 490 H 0.04 0.60 -0.15 -0.55 8.28 8.23 3mdyA1 THR 490 HA 0.01 0.00 0.43 -0.75 4.39 4.08 3mdyA1 THR 490 HB 0.02 0.07 0.17 -0.04 4.32 4.54 3mdyA1 THR 490 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 3mdyA1 LEU 491 H 0.08 0.75 0.01 -0.55 8.37 8.66 3mdyA1 LEU 491 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 3mdyA1 LEU 491 HB2 0.25 0.13 0.11 -0.04 1.64 2.08 3mdyA1 LEU 491 HB3 0.14 -0.04 0.01 -0.04 1.64 1.71 3mdyA1 LEU 491 HG 0.07 0.04 0.02 -0.04 1.64 1.73 3mdyA1 LEU 491 HD13 0.16 -0.03 -0.25 -0.04 0.93 0.78 3mdyA1 LEU 491 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 3mdyA1 ALA 492 H 0.08 0.55 -0.27 -0.55 8.40 8.22 3mdyA1 ALA 492 HA -0.32 0.02 0.46 -0.75 4.34 3.75 3mdyA1 ALA 492 HB3 -0.02 0.02 0.11 -0.04 1.41 1.49 3mdyA1 LYS 493 H -0.01 0.61 -0.05 -0.55 8.42 8.41 3mdyA1 LYS 493 HA -0.04 -0.02 0.43 -0.75 4.32 3.94 3mdyA1 LYS 493 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 3mdyA1 LYS 493 HB3 -0.01 0.16 0.15 -0.04 1.79 2.05 3mdyA1 LYS 493 HG2 -0.02 -0.02 -0.10 -0.04 1.46 1.29 3mdyA1 LYS 493 HG3 -0.02 -0.04 0.05 -0.04 1.46 1.41 3mdyA1 LYS 493 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3mdyA1 LYS 493 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 3mdyA1 LYS 493 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3mdyA1 LYS 493 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3mdyA1 MET 494 H -0.04 0.47 -0.20 -0.55 8.47 8.15 3mdyA1 MET 494 HA -0.04 0.03 0.48 -0.75 4.52 4.22 3mdyA1 MET 494 HB2 -0.05 0.10 0.11 -0.04 2.15 2.27 3mdyA1 MET 494 HB3 -0.06 -0.09 -0.01 -0.04 2.03 1.83 3mdyA1 MET 494 HG2 -0.05 -0.05 -0.02 -0.04 2.63 2.47 3mdyA1 MET 494 HG3 -0.03 0.19 -0.01 -0.04 2.56 2.66 3mdyA1 MET 494 HE3 -0.10 -0.01 -0.05 -0.04 2.10 1.90 3mdyA1 SER 495 H -0.09 0.58 -0.13 -0.55 8.46 8.27 3mdyA1 SER 495 HA -0.08 -0.06 0.34 -0.75 4.49 3.94 3mdyA1 SER 495 HB2 -0.18 0.12 0.23 -0.04 3.95 4.07 3mdyA1 SER 495 HB3 -0.14 -0.02 -0.10 -0.04 3.93 3.63 3mdyA1 GLU 496 H -0.08 0.65 0.01 -0.55 8.60 8.63 3mdyA1 GLU 496 HA -0.06 0.05 0.53 -0.75 4.29 4.06 3mdyA1 GLU 496 HB2 -0.04 -0.05 0.14 -0.04 2.09 2.09 3mdyA1 GLU 496 HB3 -0.07 0.03 0.13 -0.04 1.99 2.04 3mdyA1 SER 497 H -0.05 0.31 -0.71 -0.55 8.46 7.46 3mdyA1 SER 497 HA -0.03 0.05 0.52 -0.75 4.49 4.28 3mdyA1 SER 497 HB2 -0.03 -0.00 0.12 -0.04 3.95 4.00 3mdyA1 SER 497 HB3 -0.04 0.14 0.23 -0.04 3.93 4.22 3mdyA1 GLN 498 H -0.04 0.19 -0.50 -0.55 8.47 7.57 3mdyA1 GLN 498 HA -0.03 0.11 0.67 -0.75 4.36 4.35 3mdyA1 GLN 498 HB2 -0.05 0.10 0.01 -0.04 2.15 2.17 3mdyA1 GLN 498 HB3 -0.04 -0.10 0.13 -0.04 2.02 1.97 3mdyA1 GLN 498 HG2 -0.04 -0.02 0.07 -0.04 2.40 2.37 3mdyA1 GLN 498 HG3 -0.04 0.13 -0.46 -0.04 2.39 1.97 3mdyA1 GLN 498 HE21 -0.06 -0.12 -0.06 -0.04 6.97 6.69 3mdyA1 GLN 498 HE22 -0.05 0.06 -0.08 -0.04 7.69 7.58 3mdyA1 ASP 499 H -0.04 0.20 -0.14 -0.55 8.40 7.88 3mdyA1 ASP 499 HA -0.03 0.07 0.30 -0.75 4.63 4.21 3mdyA1 ASP 499 HB2 -0.02 0.19 -0.24 -0.04 2.71 2.59 3mdyA1 ASP 499 HB3 -0.02 -0.05 0.23 -0.04 2.70 2.81 3mdyA1 ILE 500 H -0.05 0.52 0.01 -0.55 8.25 8.19 3mdyA1 ILE 500 HA -0.04 0.06 0.60 -0.75 4.18 4.05 3mdyA1 ILE 500 HB -0.07 0.01 0.02 -0.04 1.89 1.81 3mdyA1 ILE 500 HG12 -0.04 0.08 -0.24 -0.04 1.49 1.25 3mdyA1 ILE 500 HG13 -0.05 0.07 -0.12 -0.04 1.21 1.07 3mdyA1 ILE 500 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.71 3mdyA1 ILE 500 HD13 -0.05 -0.05 -0.12 -0.04 0.88 0.62 3mdyA1 LYS 501 H -0.04 0.16 0.09 -0.55 8.42 8.08 3mdyA1 LYS 501 HA -0.06 0.12 0.71 -0.75 4.32 4.33 3mdyA1 LEU 502 H -0.12 0.21 -0.01 -0.55 8.37 7.91 3mdyA1 LEU 502 HA -0.26 0.05 0.13 -0.75 4.35 3.52 3mdyA1 LEU 502 HB2 -0.02 0.21 -0.33 -0.04 1.64 1.46 3mdyA1 LEU 502 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 3mdyA1 LEU 502 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 3mdyA1 LEU 502 HD13 -0.03 0.00 -0.10 -0.04 0.93 0.75 3mdyA1 LEU 502 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82