============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 2 1.040 10.932 39.438 58.861 -99.200 -91.000 TRP6 2 1.020 12.191 41.207 59.790 -99.200 -91.000 TYR 16 0.840 9.298 26.051 75.375 -99.200 -91.000 HIS 17 0.900 16.790 25.226 77.179 -99.200 -91.000 PHE 26 1.000 13.196 31.853 62.736 -99.200 -91.000 TRP 43 1.040 6.057 22.448 74.914 -99.200 -91.000 TRP6 43 1.020 4.674 20.814 73.891 -99.200 -91.000 HIS 48 0.900 3.505 17.096 76.332 -99.200 -91.000 PHE 55 1.000 3.789 0.325 63.163 -99.200 -91.000 PHE 61 1.000 5.346 13.947 67.450 -99.200 -91.000 PHE 68 1.000 1.608 19.947 60.827 -99.200 -91.000 TYR 72 0.840 -1.039 26.750 64.142 -99.200 -91.000 PHE 76 1.000 0.803 36.034 66.446 -99.200 -91.000 TYR 81 0.840 8.716 34.433 53.497 -99.200 -91.000 HIS 83 0.900 7.414 29.522 42.717 -99.200 -91.000 HIS 84 0.900 7.953 27.775 52.673 -99.200 -91.000 TRP 92 1.040 -6.395 11.740 48.849 -99.200 -91.000 TRP6 92 1.020 -5.733 9.533 49.357 -99.200 -91.000 HIS 94 0.900 -9.674 9.013 53.599 -99.200 -91.000 HIS 107 0.900 -4.039 9.676 38.843 -99.200 -91.000 HIS 121 0.900 -4.343 7.521 34.730 -99.200 -91.000 PHE 130 1.000 4.331 2.337 41.137 -99.200 -91.000 PHE 138 1.000 0.562 -3.019 44.055 -99.200 -91.000 PHE 139 1.000 -3.105 1.182 49.206 -99.200 -91.000 PHE 149 1.000 -6.646 5.194 53.050 -99.200 -91.000 PHE 155 1.000 -5.839 9.087 66.689 -99.200 -91.000 TYR 160 0.840 -10.102 17.048 65.970 -99.200 -91.000 HIS 167 0.900 -15.447 13.162 62.085 -99.200 -91.000 HIS 169 0.900 -11.442 17.153 53.668 -99.200 -91.000 PHE 182 1.000 12.600 12.782 44.294 -99.200 -91.000 PHE 193 1.000 4.400 0.120 58.090 -99.200 -91.000 HIS 210 0.900 -13.699 -0.847 68.159 -99.200 -91.000 HIS 211 0.900 -11.979 0.720 62.462 -99.200 -91.000 PHE 217 1.000 0.989 9.594 55.334 -99.200 -91.000 PHE 227 1.000 8.540 12.294 56.188 -99.200 -91.000 TRP 245 1.040 -0.084 30.436 69.064 -99.200 -91.000 TRP6 245 1.020 1.533 31.453 67.679 -99.200 -91.000 PHE 249 1.000 2.730 33.284 71.181 -99.200 -91.000 PHE 260 1.000 -3.331 15.294 46.200 -99.200 -91.000 TRP 262 1.040 -3.508 14.200 39.340 -99.200 -91.000 TRP6 262 1.020 -1.859 12.915 40.436 -99.200 -91.000 HIS 266 0.900 1.418 16.630 43.463 -99.200 -91.000 TYR 268 0.840 7.060 5.736 39.653 -99.200 -91.000 HIS 277 0.900 31.667 12.439 37.165 -99.200 -91.000 PHE 285 1.000 35.286 18.747 23.776 -99.200 -91.000 PHE 287 1.000 39.857 23.034 20.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1advA1 ALA 180 HA 0.05 0.10 0.26 -0.75 4.34 4.00 1advA1 ALA 180 HB3 0.07 -0.06 0.11 -0.04 1.41 1.49 1advA1 TRP 181 H 0.28 0.15 0.13 -0.55 7.97 7.99 1advA1 TRP 181 HA 0.02 0.12 0.41 -0.75 4.62 4.41 1advA1 TRP 181 HB2 0.02 0.06 0.13 -0.04 3.23 3.40 1advA1 TRP 181 HB3 0.02 -0.07 0.16 -0.04 3.23 3.30 1advA1 TRP 181 HD1 0.08 0.05 0.04 -0.04 7.22 7.35 1advA1 TRP 181 HE1 -0.01 0.50 0.04 -0.04 10.20 10.69 1advA1 TRP 181 HE3 0.02 -0.11 -0.05 -0.04 7.59 7.41 1advA1 TRP 181 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.44 1advA1 TRP 181 HZ3 0.02 -0.02 -0.02 -0.04 7.13 7.07 1advA1 TRP 181 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 1advA1 GLU 182 H 0.27 0.08 -0.17 -0.55 8.60 8.24 1advA1 GLU 182 HA -0.64 0.08 0.39 -0.75 4.29 3.37 1advA1 GLU 182 HB2 0.04 0.04 0.02 -0.04 2.09 2.15 1advA1 GLU 182 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 1advA1 GLU 182 HG2 0.73 -0.01 0.03 -0.04 2.34 3.05 1advA1 GLU 182 HG3 0.30 -0.00 0.06 -0.04 2.34 2.65 1advA1 LYS 183 H -0.03 0.14 -0.31 -0.55 8.42 7.67 1advA1 LYS 183 HA -0.05 -0.04 0.38 -0.75 4.32 3.86 1advA1 LYS 183 HB2 -0.07 -0.11 0.13 -0.04 1.87 1.78 1advA1 LYS 183 HB3 -0.08 0.49 0.25 -0.04 1.79 2.41 1advA1 LYS 183 HG2 -0.31 0.01 -0.29 -0.04 1.46 0.82 1advA1 LYS 183 HG3 -0.21 -0.14 0.03 -0.04 1.46 1.09 1advA1 LYS 183 HD2 -0.21 0.23 0.10 -0.04 1.69 1.78 1advA1 LYS 183 HD3 -0.53 0.10 0.07 -0.04 1.68 1.28 1advA1 LYS 183 HE2 -0.15 -0.02 0.03 -0.04 2.99 2.81 1advA1 LYS 183 HE3 -0.16 -0.10 0.03 -0.04 2.99 2.72 1advA1 GLY 184 H -0.05 0.59 -0.06 -0.55 8.43 8.37 1advA1 GLY 184 HA2 0.19 0.05 0.47 -0.51 4.01 4.21 1advA1 GLY 184 HA3 0.07 0.11 0.29 -0.51 4.01 3.97 1advA1 MET 185 H -0.28 0.46 -0.30 -0.55 8.47 7.80 1advA1 MET 185 HA -0.09 -0.01 0.36 -0.75 4.52 4.03 1advA1 MET 185 HB2 -0.57 0.11 0.23 -0.04 2.15 1.88 1advA1 MET 185 HB3 -0.36 -0.06 -0.02 -0.04 2.03 1.56 1advA1 MET 185 HG2 -1.71 0.26 -0.04 -0.04 2.63 1.10 1advA1 MET 185 HG3 -1.49 -0.06 -0.05 -0.04 2.56 0.91 1advA1 MET 185 HE3 0.03 0.01 -0.03 -0.04 2.10 2.08 1advA1 GLU 186 H -0.08 0.52 -0.18 -0.55 8.60 8.32 1advA1 GLU 186 HA -0.01 -0.00 0.45 -0.75 4.29 3.97 1advA1 GLU 186 HB2 -0.01 0.00 0.13 -0.04 2.09 2.16 1advA1 GLU 186 HB3 0.04 0.20 0.18 -0.04 1.99 2.37 1advA1 GLU 186 HG2 0.07 0.01 -0.19 -0.04 2.34 2.18 1advA1 GLU 186 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1advA1 ALA 187 H 0.11 0.42 -0.13 -0.55 8.40 8.26 1advA1 ALA 187 HA 0.18 -0.00 0.39 -0.75 4.34 4.16 1advA1 ALA 187 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 1advA1 ALA 188 H 0.08 0.47 -0.40 -0.55 8.40 8.01 1advA1 ALA 188 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 1advA1 ALA 188 HB3 0.12 0.02 0.04 -0.04 1.41 1.54 1advA1 ARG 189 H 0.02 0.63 -0.10 -0.55 8.46 8.46 1advA1 ARG 189 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1advA1 ARG 189 HB2 0.00 0.20 0.27 -0.04 1.90 2.33 1advA1 ARG 189 HB3 -0.00 -0.09 -0.00 -0.04 1.80 1.67 1advA1 ARG 189 HG2 0.02 -0.06 0.03 -0.04 1.67 1.61 1advA1 ARG 189 HG3 0.01 0.14 0.09 -0.04 1.67 1.87 1advA1 ARG 189 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1advA1 ARG 189 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1advA1 ALA 190 H 0.01 0.55 -0.08 -0.55 8.40 8.34 1advA1 ALA 190 HA -0.04 -0.04 0.36 -0.75 4.34 3.86 1advA1 ALA 190 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 1advA1 LEU 191 H -0.00 0.43 -0.12 -0.55 8.37 8.13 1advA1 LEU 191 HA 0.02 -0.00 0.31 -0.75 4.35 3.93 1advA1 LEU 191 HB2 -0.00 0.09 0.08 -0.04 1.64 1.77 1advA1 LEU 191 HB3 0.05 -0.07 0.02 -0.04 1.64 1.61 1advA1 LEU 191 HG 0.03 0.07 0.13 -0.04 1.64 1.83 1advA1 LEU 191 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1advA1 LEU 191 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 1advA1 MET 192 H -0.04 0.45 -0.39 -0.55 8.47 7.95 1advA1 MET 192 HA -0.00 -0.04 0.29 -0.75 4.52 4.01 1advA1 MET 192 HB2 -0.04 0.20 0.11 -0.04 2.15 2.38 1advA1 MET 192 HB3 -0.04 -0.17 -0.01 -0.04 2.03 1.78 1advA1 MET 192 HG2 -0.16 -0.12 -0.08 -0.04 2.63 2.23 1advA1 MET 192 HG3 -0.16 0.51 0.06 -0.04 2.56 2.93 1advA1 MET 192 HE3 -0.05 0.03 -0.20 -0.04 2.10 1.84 1advA1 ASP 193 H -0.03 0.58 -0.03 -0.55 8.40 8.37 1advA1 ASP 193 HA 0.01 -0.02 0.50 -0.75 4.63 4.36 1advA1 ASP 193 HB2 -0.04 0.08 0.22 -0.04 2.71 2.92 1advA1 ASP 193 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.62 1advA1 LYS 194 H -0.11 0.54 0.06 -0.55 8.42 8.36 1advA1 LYS 194 HA -0.17 -0.03 0.30 -0.75 4.32 3.67 1advA1 LYS 194 HB2 -0.29 0.10 0.09 -0.04 1.87 1.73 1advA1 LYS 194 HB3 -0.87 0.00 -0.05 -0.04 1.79 0.82 1advA1 LYS 194 HG2 -0.18 -0.06 0.05 -0.04 1.46 1.22 1advA1 LYS 194 HG3 -0.24 0.01 -0.03 -0.04 1.46 1.16 1advA1 LYS 194 HD2 -0.29 -0.01 0.01 -0.04 1.69 1.35 1advA1 LYS 194 HD3 -0.18 -0.03 0.00 -0.04 1.68 1.43 1advA1 LYS 194 HE2 -0.17 -0.02 -0.03 -0.04 2.99 2.73 1advA1 LYS 194 HE3 -0.20 0.03 -0.03 -0.04 2.99 2.75 1advA1 TYR 195 H -0.08 0.49 -0.18 -0.55 8.29 7.97 1advA1 TYR 195 HA -0.10 0.10 0.64 -0.75 4.56 4.44 1advA1 TYR 195 HB2 -0.06 0.08 0.13 -0.04 3.06 3.17 1advA1 TYR 195 HB3 -0.09 -0.10 0.23 -0.04 2.98 2.98 1advA1 TYR 195 HD2 0.02 0.06 0.02 -0.04 7.15 7.21 1advA1 TYR 195 HE2 0.10 0.00 -0.02 -0.04 6.85 6.89 1advA1 HIS 196 H 0.06 0.53 -0.65 -0.55 8.41 7.81 1advA1 HIS 196 HA 0.01 0.12 0.43 -0.75 4.63 4.44 1advA1 HIS 196 HB2 0.02 -0.12 0.04 -0.04 3.26 3.16 1advA1 HIS 196 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 1advA1 HIS 196 HD2 0.01 0.22 -0.08 -0.04 6.97 7.08 1advA1 HIS 196 HE1 0.05 -0.06 -0.02 -0.04 7.75 7.67 1advA1 VAL 197 H 0.04 0.58 0.11 -0.55 8.24 8.43 1advA1 VAL 197 HA 0.03 0.07 0.60 -0.75 4.13 4.08 1advA1 VAL 197 HB 0.00 0.02 0.04 -0.04 2.12 2.14 1advA1 VAL 197 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.83 1advA1 VAL 197 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 1advA1 ASP 198 H 0.04 0.11 0.14 -0.55 8.40 8.14 1advA1 ASP 198 HA 0.05 0.09 0.38 -0.75 4.63 4.40 1advA1 ASP 198 HB2 0.04 0.13 0.16 -0.04 2.71 3.00 1advA1 ASP 198 HB3 0.04 -0.12 0.15 -0.04 2.70 2.73 1advA1 ASN 199 H 0.04 0.16 0.17 -0.55 8.53 8.36 1advA1 ASN 199 HA 0.04 0.15 0.29 -0.75 4.76 4.48 1advA1 ASN 199 HB2 0.03 -0.06 0.08 -0.04 2.88 2.89 1advA1 ASN 199 HB3 0.03 0.04 0.05 -0.04 2.79 2.87 1advA1 ASN 199 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1advA1 ASN 199 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1advA1 ASP 200 H 0.04 -0.03 -0.51 -0.55 8.40 7.35 1advA1 ASP 200 HA 0.04 0.17 0.55 -0.75 4.63 4.64 1advA1 ASP 200 HB2 0.04 -0.09 0.07 -0.04 2.71 2.69 1advA1 ASP 200 HB3 0.04 0.05 -0.04 -0.04 2.70 2.71 1advA1 LEU 201 H 0.05 0.09 -0.00 -0.55 8.37 7.96 1advA1 LEU 201 HA 0.08 0.03 0.30 -0.75 4.35 4.01 1advA1 LEU 201 HB2 0.04 0.11 0.07 -0.04 1.64 1.83 1advA1 LEU 201 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.57 1advA1 LEU 201 HG 0.05 -0.02 0.05 -0.04 1.64 1.68 1advA1 LEU 201 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1advA1 LEU 201 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.89 1advA1 LYS 202 H 0.05 0.40 -0.36 -0.55 8.42 7.96 1advA1 LYS 202 HA 0.07 0.03 0.43 -0.75 4.32 4.10 1advA1 LYS 202 HB2 0.03 0.05 -0.08 -0.04 1.87 1.83 1advA1 LYS 202 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.69 1advA1 LYS 202 HG2 0.04 0.19 -0.27 -0.04 1.46 1.38 1advA1 LYS 202 HG3 0.04 0.12 -0.13 -0.04 1.46 1.44 1advA1 LYS 202 HD2 0.02 -0.03 -0.18 -0.04 1.69 1.46 1advA1 LYS 202 HD3 0.03 0.11 -0.26 -0.04 1.68 1.53 1advA1 LYS 202 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 1advA1 LYS 202 HE3 0.02 -0.01 -0.10 -0.04 2.99 2.86 1advA1 ALA 203 H 0.07 0.22 -0.35 -0.55 8.40 7.79 1advA1 ALA 203 HA 0.08 0.06 0.43 -0.75 4.34 4.15 1advA1 ALA 203 HB3 0.05 0.01 0.17 -0.04 1.41 1.60 1advA1 ASN 204 H 0.11 0.26 -0.33 -0.55 8.53 8.02 1advA1 ASN 204 HA 0.08 0.21 0.87 -0.75 4.76 5.16 1advA1 ASN 204 HB2 0.08 -0.04 -0.05 -0.04 2.88 2.83 1advA1 ASN 204 HB3 0.06 -0.07 0.05 -0.04 2.79 2.78 1advA1 ASN 204 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.92 1advA1 ASN 204 HD22 0.04 -0.07 -0.11 -0.04 7.74 7.57 1advA1 PHE 205 H 0.24 0.29 -0.19 -0.55 8.34 8.13 1advA1 PHE 205 HA 0.06 -0.13 0.53 -0.75 4.62 4.33 1advA1 PHE 205 HB2 0.05 0.04 0.14 -0.04 3.15 3.34 1advA1 PHE 205 HB3 0.05 0.17 0.21 -0.04 3.06 3.44 1advA1 PHE 205 HD2 0.04 -0.00 -0.06 -0.04 7.28 7.22 1advA1 PHE 205 HE2 0.05 0.17 -0.02 -0.04 7.38 7.55 1advA1 PHE 205 HZ 0.09 0.07 -0.05 -0.04 7.32 7.39 1advA1 LYS 206 H -0.25 0.03 0.24 -0.55 8.42 7.89 1advA1 LYS 206 HA 0.12 0.26 0.79 -0.75 4.32 4.75 1advA1 LYS 206 HB2 0.00 -0.08 0.02 -0.04 1.87 1.77 1advA1 LYS 206 HB3 0.20 -0.01 0.11 -0.04 1.79 2.05 1advA1 LYS 206 HG2 0.12 0.05 -0.20 -0.04 1.46 1.38 1advA1 LYS 206 HG3 0.04 0.34 -0.28 -0.04 1.46 1.52 1advA1 LYS 206 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 1advA1 LYS 206 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1advA1 LYS 206 HE2 0.00 -0.01 0.05 -0.04 2.99 2.98 1advA1 LYS 206 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 1advA1 LEU 207 H -1.25 0.01 -0.01 -0.55 8.37 6.57 1advA1 LEU 207 HA -0.63 0.04 0.27 -0.75 4.35 3.27 1advA1 LEU 207 HB2 0.03 0.02 -0.47 -0.04 1.64 1.18 1advA1 LEU 207 HB3 0.32 0.02 0.25 -0.04 1.64 2.19 1advA1 LEU 207 HG 0.22 0.00 -0.14 -0.04 1.64 1.67 1advA1 LEU 207 HD13 0.12 0.02 -0.07 -0.04 0.93 0.97 1advA1 LEU 207 HD23 0.23 -0.00 -0.09 -0.04 0.89 0.99 1advA1 LEU 208 H -0.23 -0.05 -0.00 -0.55 8.37 7.55 1advA1 LEU 208 HA -0.31 0.29 0.79 -0.75 4.35 4.37 1advA1 LEU 208 HB2 -0.15 -0.10 0.04 -0.04 1.64 1.39 1advA1 LEU 208 HB3 -0.23 -0.01 0.02 -0.04 1.64 1.37 1advA1 LEU 208 HG -0.18 0.01 -0.02 -0.04 1.64 1.40 1advA1 LEU 208 HD13 -0.25 0.04 -0.20 -0.04 0.93 0.48 1advA1 LEU 208 HD23 -0.09 -0.03 -0.13 -0.04 0.89 0.61 1advA1 PRO 209 HA -0.37 0.11 0.23 -0.51 4.44 3.90 1advA1 PRO 209 HB2 -0.38 -0.01 0.00 -0.04 2.28 1.86 1advA1 PRO 209 HB3 -1.41 0.07 -0.02 -0.04 2.02 0.62 1advA1 PRO 209 HG2 -0.44 0.09 0.01 -0.04 2.03 1.64 1advA1 PRO 209 HG3 -0.43 0.06 0.03 -0.04 2.03 1.65 1advA1 PRO 209 HD2 -0.45 0.07 0.14 -0.04 3.68 3.40 1advA1 PRO 209 HD3 -0.99 0.20 0.22 -0.04 3.65 3.04 1advA1 ASP 210 H -0.15 0.06 -0.32 -0.55 8.40 7.44 1advA1 ASP 210 HA -0.01 0.20 0.61 -0.75 4.63 4.67 1advA1 ASP 210 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1advA1 ASP 210 HB3 -0.05 0.05 0.02 -0.04 2.70 2.69 1advA1 GLN 211 H -0.03 0.70 -0.31 -0.55 8.47 8.28 1advA1 GLN 211 HA 0.07 0.06 0.62 -0.75 4.36 4.37 1advA1 GLN 211 HB2 -0.08 0.14 0.25 -0.04 2.15 2.42 1advA1 GLN 211 HB3 0.15 -0.08 0.16 -0.04 2.02 2.21 1advA1 GLN 211 HG2 0.01 0.07 -0.02 -0.04 2.40 2.41 1advA1 GLN 211 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 1advA1 GLN 211 HE21 -0.04 0.38 0.36 -0.04 6.97 7.63 1advA1 GLN 211 HE22 0.01 0.04 0.01 -0.04 7.69 7.71 1advA1 VAL 212 H 0.09 0.38 0.06 -0.55 8.24 8.22 1advA1 VAL 212 HA 0.16 0.22 1.06 -0.75 4.13 4.82 1advA1 VAL 212 HB 0.07 -0.04 0.12 -0.04 2.12 2.23 1advA1 VAL 212 HG13 0.12 0.04 -0.25 -0.04 0.97 0.84 1advA1 VAL 212 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 1advA1 GLU 213 H 0.11 0.12 -0.04 -0.55 8.60 8.24 1advA1 GLU 213 HA 0.05 0.22 0.63 -0.75 4.29 4.43 1advA1 GLU 213 HB2 0.07 -0.04 0.11 -0.04 2.09 2.20 1advA1 GLU 213 HB3 0.05 0.04 0.02 -0.04 1.99 2.05 1advA1 GLU 213 HG2 0.05 0.04 0.02 -0.04 2.34 2.40 1advA1 GLU 213 HG3 0.04 0.06 -0.02 -0.04 2.34 2.38 1advA1 ALA 214 H 0.10 0.12 -0.02 -0.55 8.40 8.05 1advA1 ALA 214 HA 0.00 0.08 0.35 -0.75 4.34 4.02 1advA1 ALA 214 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.29 1advA1 LEU 215 H 0.01 0.08 -0.33 -0.55 8.37 7.59 1advA1 LEU 215 HA -0.07 0.12 0.40 -0.75 4.35 4.05 1advA1 LEU 215 HB2 0.07 -0.01 0.04 -0.04 1.64 1.70 1advA1 LEU 215 HB3 0.04 0.09 0.01 -0.04 1.64 1.74 1advA1 LEU 215 HG 0.05 -0.04 0.02 -0.04 1.64 1.62 1advA1 LEU 215 HD13 0.21 0.02 -0.05 -0.04 0.93 1.07 1advA1 LEU 215 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 1advA1 ALA 216 H 0.03 0.27 -0.38 -0.55 8.40 7.77 1advA1 ALA 216 HA 0.01 0.09 0.35 -0.75 4.34 4.03 1advA1 ALA 216 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1advA1 ALA 217 H 0.01 0.15 -0.79 -0.55 8.40 7.23 1advA1 ALA 217 HA 0.02 0.02 0.59 -0.75 4.34 4.22 1advA1 ALA 217 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1advA1 VAL 218 H -0.02 0.56 0.04 -0.55 8.24 8.26 1advA1 VAL 218 HA 0.01 0.10 0.31 -0.75 4.13 3.79 1advA1 VAL 218 HB 0.05 0.05 -0.01 -0.04 2.12 2.17 1advA1 VAL 218 HG13 -0.04 0.06 -0.05 -0.04 0.97 0.91 1advA1 VAL 218 HG23 -0.09 0.05 -0.11 -0.04 0.95 0.76 1advA1 CYS 219 H -0.03 0.38 -0.41 -0.55 8.50 7.89 1advA1 CYS 219 HA -0.05 0.04 0.28 -0.75 4.58 4.10 1advA1 CYS 219 HB2 0.02 0.14 0.02 -0.04 2.97 3.11 1advA1 CYS 219 HB3 0.05 -0.06 -0.05 -0.04 2.97 2.86 1advA1 LYS 220 H 0.04 0.31 -0.32 -0.55 8.42 7.90 1advA1 LYS 220 HA 0.10 -0.04 0.35 -0.75 4.32 3.98 1advA1 LYS 220 HB2 0.05 0.10 0.20 -0.04 1.87 2.19 1advA1 LYS 220 HB3 0.04 0.15 0.22 -0.04 1.79 2.16 1advA1 LYS 220 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.31 1advA1 LYS 220 HG3 0.06 -0.07 0.04 -0.04 1.46 1.44 1advA1 LYS 220 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 1advA1 LYS 220 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 1advA1 LYS 220 HE2 0.04 0.01 -0.06 -0.04 2.99 2.93 1advA1 LYS 220 HE3 0.04 -0.07 0.00 -0.04 2.99 2.92 1advA1 THR 221 H 0.03 0.53 -0.14 -0.55 8.28 8.15 1advA1 THR 221 HA 0.05 0.01 0.48 -0.75 4.39 4.17 1advA1 THR 221 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 1advA1 THR 221 HG23 -0.09 0.12 0.08 -0.04 1.22 1.29 1advA1 TRP 222 H 0.01 0.56 0.03 -0.55 7.97 8.03 1advA1 TRP 222 HA -0.12 -0.04 0.31 -0.75 4.62 4.01 1advA1 TRP 222 HB2 -1.14 0.06 0.12 -0.04 3.23 2.23 1advA1 TRP 222 HB3 -0.31 0.09 0.06 -0.04 3.23 3.04 1advA1 TRP 222 HD1 -0.18 0.01 0.03 -0.04 7.22 7.03 1advA1 TRP 222 HE1 0.07 0.02 -0.01 -0.04 10.20 10.24 1advA1 TRP 222 HE3 -0.00 0.09 -0.28 -0.04 7.59 7.36 1advA1 TRP 222 HZ2 0.14 -0.00 -0.07 -0.04 7.44 7.47 1advA1 TRP 222 HZ3 -0.03 -0.05 -0.09 -0.04 7.13 6.92 1advA1 TRP 222 HH2 -0.06 -0.04 -0.00 -0.04 7.19 7.05 1advA1 LEU 223 H 0.20 0.38 -0.78 -0.55 8.37 7.62 1advA1 LEU 223 HA -0.01 0.02 0.53 -0.75 4.35 4.13 1advA1 LEU 223 HB2 0.16 0.20 0.14 -0.04 1.64 2.11 1advA1 LEU 223 HB3 0.09 -0.05 -0.08 -0.04 1.64 1.56 1advA1 LEU 223 HG 0.38 0.07 -0.07 -0.04 1.64 1.98 1advA1 LEU 223 HD13 0.26 -0.03 -0.07 -0.04 0.93 1.05 1advA1 LEU 223 HD23 0.26 -0.01 -0.04 -0.04 0.89 1.07 1advA1 ASN 224 H 0.04 0.55 0.14 -0.55 8.53 8.72 1advA1 ASN 224 HA -0.01 -0.01 0.36 -0.75 4.76 4.34 1advA1 ASN 224 HB2 0.04 0.15 0.23 -0.04 2.88 3.26 1advA1 ASN 224 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1advA1 ASN 224 HD21 0.02 -0.07 0.03 -0.04 7.03 6.97 1advA1 ASN 224 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1advA1 GLU 225 H -0.05 0.43 -0.56 -0.55 8.60 7.88 1advA1 GLU 225 HA -0.03 0.09 0.74 -0.75 4.29 4.34 1advA1 GLU 225 HB2 0.00 -0.02 -0.01 -0.04 2.09 2.03 1advA1 GLU 225 HB3 -0.00 -0.02 -0.03 -0.04 1.99 1.90 1advA1 GLU 225 HG2 0.07 -0.02 -0.05 -0.04 2.34 2.30 1advA1 GLU 225 HG3 0.09 0.02 -0.16 -0.04 2.34 2.25 1advA1 GLU 226 H -0.39 0.43 0.08 -0.55 8.60 8.18 1advA1 GLU 226 HA -0.36 0.12 0.66 -0.75 4.29 3.96 1advA1 GLU 226 HB2 -1.19 0.18 0.18 -0.04 2.09 1.22 1advA1 GLU 226 HB3 -0.81 -0.05 0.18 -0.04 1.99 1.27 1advA1 GLU 226 HG2 -0.23 -0.01 -0.00 -0.04 2.34 2.06 1advA1 GLU 226 HG3 -0.20 -0.04 -0.01 -0.04 2.34 2.05 1advA1 HIS 227 H -0.24 0.50 -0.30 -0.55 8.41 7.83 1advA1 HIS 227 HA -0.19 0.04 0.56 -0.75 4.63 4.29 1advA1 HIS 227 HB2 -0.30 0.04 0.10 -0.04 3.26 3.06 1advA1 HIS 227 HB3 -0.14 -0.15 0.21 -0.04 3.20 3.07 1advA1 HIS 227 HD2 -0.10 -0.11 0.05 -0.04 6.97 6.76 1advA1 HIS 227 HE1 -0.28 -0.04 -0.03 -0.04 7.75 7.36 1advA1 ARG 228 H -0.11 0.23 -0.04 -0.55 8.46 7.98 1advA1 ARG 228 HA -0.04 0.10 0.34 -0.75 4.34 3.99 1advA1 ARG 228 HB2 -0.07 0.01 0.09 -0.04 1.90 1.89 1advA1 ARG 228 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 1advA1 ARG 228 HG2 -0.05 0.24 0.05 -0.04 1.67 1.87 1advA1 ARG 228 HG3 -0.04 -0.02 0.08 -0.04 1.67 1.65 1advA1 ARG 228 HD2 -0.02 -0.07 0.10 -0.04 3.22 3.18 1advA1 ARG 228 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.22 1advA1 GLY 229 H -0.03 0.05 -0.57 -0.55 8.43 7.33 1advA1 GLY 229 HA2 -0.03 0.19 0.70 -0.51 4.01 4.36 1advA1 GLY 229 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 1advA1 LEU 230 H -0.04 0.38 -0.25 -0.55 8.37 7.91 1advA1 LEU 230 HA -0.06 0.04 0.46 -0.75 4.35 4.04 1advA1 LEU 230 HB2 -0.08 0.04 0.06 -0.04 1.64 1.61 1advA1 LEU 230 HB3 -0.12 0.05 0.13 -0.04 1.64 1.66 1advA1 LEU 230 HG -0.31 -0.06 -0.40 -0.04 1.64 0.83 1advA1 LEU 230 HD13 -0.16 0.00 -0.08 -0.04 0.93 0.65 1advA1 LEU 230 HD23 -0.63 -0.01 -0.07 -0.04 0.89 0.14 1advA1 GLN 231 H -0.07 0.22 0.22 -0.55 8.47 8.30 1advA1 GLN 231 HA -0.08 0.08 0.78 -0.75 4.36 4.38 1advA1 GLN 231 HB2 -0.05 0.04 0.05 -0.04 2.15 2.14 1advA1 GLN 231 HB3 -0.06 -0.02 0.16 -0.04 2.02 2.06 1advA1 GLN 231 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 1advA1 GLN 231 HG3 -0.08 0.09 -0.16 -0.04 2.39 2.19 1advA1 GLN 231 HE21 -0.06 -0.09 0.08 -0.04 6.97 6.86 1advA1 GLN 231 HE22 -0.09 0.46 0.15 -0.04 7.69 8.17 1advA1 LEU 232 H -0.11 0.12 0.13 -0.55 8.37 7.96 1advA1 LEU 232 HA -0.13 0.15 0.63 -0.75 4.35 4.26 1advA1 LEU 232 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.50 1advA1 LEU 232 HB3 -0.08 -0.10 -0.01 -0.04 1.64 1.40 1advA1 LEU 232 HG -0.24 0.12 -0.15 -0.04 1.64 1.33 1advA1 LEU 232 HD13 -0.14 -0.01 -0.20 -0.04 0.93 0.53 1advA1 LEU 232 HD23 -0.62 0.02 -0.15 -0.04 0.89 0.10 1advA1 THR 233 H -0.09 0.18 0.03 -0.55 8.28 7.86 1advA1 THR 233 HA -0.30 0.17 0.84 -0.75 4.39 4.34 1advA1 THR 233 HB -0.19 -0.04 0.09 -0.04 4.32 4.14 1advA1 THR 233 HG23 -0.72 0.01 -0.10 -0.04 1.22 0.38 1advA1 PHE 234 H -0.17 0.20 0.06 -0.55 8.34 7.88 1advA1 PHE 234 HA 0.10 0.05 0.25 -0.75 4.62 4.26 1advA1 PHE 234 HB2 -0.01 0.15 0.05 -0.04 3.15 3.30 1advA1 PHE 234 HB3 0.12 0.02 0.11 -0.04 3.06 3.26 1advA1 PHE 234 HD2 0.10 0.02 -0.07 -0.04 7.28 7.29 1advA1 PHE 234 HE2 0.08 0.02 -0.12 -0.04 7.38 7.32 1advA1 PHE 234 HZ 0.05 0.08 -0.00 -0.04 7.32 7.41 1advA1 THR 235 H 0.07 0.19 -0.17 -0.55 8.28 7.82 1advA1 THR 235 HA 0.07 0.27 0.54 -0.75 4.39 4.51 1advA1 THR 235 HB 0.01 -0.09 -0.11 -0.04 4.32 4.08 1advA1 THR 235 HG23 0.13 0.05 -0.04 -0.04 1.22 1.32 1advA1 SER 236 H 0.01 0.48 0.27 -0.55 8.46 8.68 1advA1 SER 236 HA 0.03 0.21 0.94 -0.75 4.49 4.92 1advA1 SER 236 HB2 0.02 -0.01 0.16 -0.04 3.95 4.07 1advA1 SER 236 HB3 0.03 0.10 0.05 -0.04 3.93 4.08 1advA1 ASN 237 H 0.02 0.23 0.16 -0.55 8.53 8.39 1advA1 ASN 237 HA 0.06 0.10 0.36 -0.75 4.76 4.53 1advA1 ASN 237 HB2 0.01 0.10 0.13 -0.04 2.88 3.07 1advA1 ASN 237 HB3 0.02 -0.03 0.15 -0.04 2.79 2.89 1advA1 ASN 237 HD21 0.07 0.07 -0.00 -0.04 7.03 7.13 1advA1 ASN 237 HD22 0.04 0.03 0.04 -0.04 7.74 7.81 1advA1 LYS 238 H 0.03 0.09 -0.16 -0.55 8.42 7.82 1advA1 LYS 238 HA 0.04 0.12 0.40 -0.75 4.32 4.12 1advA1 LYS 238 HB2 0.02 0.03 0.10 -0.04 1.87 1.98 1advA1 LYS 238 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1advA1 LYS 238 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.24 1advA1 LYS 238 HG3 0.02 0.03 0.03 -0.04 1.46 1.51 1advA1 LYS 238 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1advA1 LYS 238 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1advA1 LYS 238 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1advA1 LYS 238 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1advA1 THR 239 H -0.03 0.10 -0.19 -0.55 8.28 7.62 1advA1 THR 239 HA -0.18 0.03 0.35 -0.75 4.39 3.84 1advA1 THR 239 HB -0.10 0.14 0.26 -0.04 4.32 4.57 1advA1 THR 239 HG23 -0.63 -0.00 -0.15 -0.04 1.22 0.40 1advA1 PHE 240 H 0.15 0.40 -0.15 -0.55 8.34 8.19 1advA1 PHE 240 HA 0.00 0.04 0.40 -0.75 4.62 4.31 1advA1 PHE 240 HB2 -0.00 -0.03 0.03 -0.04 3.15 3.10 1advA1 PHE 240 HB3 0.02 0.08 0.09 -0.04 3.06 3.20 1advA1 PHE 240 HD2 0.04 -0.02 -0.15 -0.04 7.28 7.11 1advA1 PHE 240 HE2 0.07 0.10 -0.07 -0.04 7.38 7.43 1advA1 PHE 240 HZ 0.05 0.05 -0.23 -0.04 7.32 7.16 1advA1 VAL 241 H 0.17 0.62 0.02 -0.55 8.24 8.49 1advA1 VAL 241 HA 0.09 0.04 0.36 -0.75 4.13 3.87 1advA1 VAL 241 HB 0.07 0.01 0.11 -0.04 2.12 2.27 1advA1 VAL 241 HG13 0.06 -0.05 0.00 -0.04 0.97 0.94 1advA1 VAL 241 HG23 0.15 0.03 0.04 -0.04 0.95 1.13 1advA1 THR 242 H 0.00 0.52 -0.29 -0.55 8.28 7.97 1advA1 THR 242 HA 0.00 0.01 0.43 -0.75 4.39 4.07 1advA1 THR 242 HB -0.06 0.06 0.23 -0.04 4.32 4.52 1advA1 THR 242 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 1advA1 MET 243 H -0.09 0.68 0.01 -0.55 8.47 8.52 1advA1 MET 243 HA -0.15 0.02 0.32 -0.75 4.52 3.94 1advA1 MET 243 HB2 -0.14 0.08 0.16 -0.04 2.15 2.20 1advA1 MET 243 HB3 -0.03 -0.04 0.01 -0.04 2.03 1.93 1advA1 MET 243 HG2 -0.14 0.27 0.14 -0.04 2.63 2.87 1advA1 MET 243 HG3 -0.03 -0.07 0.00 -0.04 2.56 2.42 1advA1 MET 243 HE3 -0.16 0.02 0.00 -0.04 2.10 1.92 1advA1 MET 244 H -0.14 0.60 -0.23 -0.55 8.47 8.16 1advA1 MET 244 HA 0.08 0.01 0.31 -0.75 4.52 4.16 1advA1 MET 244 HB2 -0.06 0.11 0.10 -0.04 2.15 2.26 1advA1 MET 244 HB3 -0.03 -0.04 -0.06 -0.04 2.03 1.86 1advA1 MET 244 HG2 -0.08 0.03 0.01 -0.04 2.63 2.55 1advA1 MET 244 HG3 -0.39 -0.05 0.02 -0.04 2.56 2.10 1advA1 MET 244 HE3 0.17 0.02 -0.10 -0.04 2.10 2.14 1advA1 GLY 245 H -0.02 0.49 -0.38 -0.55 8.43 7.98 1advA1 GLY 245 HA2 0.02 -0.05 0.13 -0.51 4.01 3.60 1advA1 GLY 245 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1advA1 ARG 246 H -0.09 0.38 -0.12 -0.55 8.46 8.08 1advA1 ARG 246 HA -0.04 0.02 0.30 -0.75 4.34 3.87 1advA1 ARG 246 HB2 -0.51 0.02 0.15 -0.04 1.90 1.52 1advA1 ARG 246 HB3 -0.24 0.18 0.05 -0.04 1.80 1.75 1advA1 ARG 246 HG2 -0.07 -0.08 0.03 -0.04 1.67 1.51 1advA1 ARG 246 HG3 -0.16 -0.06 -0.01 -0.04 1.67 1.40 1advA1 ARG 246 HD2 -0.09 0.13 -0.07 -0.04 3.22 3.16 1advA1 ARG 246 HD3 -0.02 -0.11 -0.05 -0.04 3.22 3.00 1advA1 PHE 247 H -0.20 0.54 -0.10 -0.55 8.34 8.03 1advA1 PHE 247 HA -0.03 -0.06 0.28 -0.75 4.62 4.06 1advA1 PHE 247 HB2 0.01 0.14 0.01 -0.04 3.15 3.27 1advA1 PHE 247 HB3 0.10 -0.02 0.01 -0.04 3.06 3.11 1advA1 PHE 247 HD2 -0.06 -0.01 -0.16 -0.04 7.28 7.02 1advA1 PHE 247 HE2 -0.04 -0.04 -0.07 -0.04 7.38 7.19 1advA1 PHE 247 HZ -0.01 -0.04 -0.10 -0.04 7.32 7.14 1advA1 LEU 248 H 0.13 0.46 -0.49 -0.55 8.37 7.93 1advA1 LEU 248 HA 0.23 0.03 0.45 -0.75 4.35 4.31 1advA1 LEU 248 HB2 0.07 0.25 0.11 -0.04 1.64 2.03 1advA1 LEU 248 HB3 0.10 -0.03 0.04 -0.04 1.64 1.70 1advA1 LEU 248 HG 0.05 0.02 -0.02 -0.04 1.64 1.64 1advA1 LEU 248 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1advA1 LEU 248 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.95 1advA1 GLN 249 H 0.10 0.70 0.02 -0.55 8.47 8.74 1advA1 GLN 249 HA 0.18 -0.05 0.25 -0.75 4.36 3.98 1advA1 GLN 249 HB2 0.14 -0.02 0.06 -0.04 2.15 2.29 1advA1 GLN 249 HB3 0.09 0.19 0.09 -0.04 2.02 2.35 1advA1 GLN 249 HG2 0.19 -0.04 -0.20 -0.04 2.40 2.31 1advA1 GLN 249 HG3 0.22 -0.04 -0.08 -0.04 2.39 2.45 1advA1 GLN 249 HE21 0.29 0.09 -0.05 -0.04 6.97 7.26 1advA1 GLN 249 HE22 0.22 -0.05 -0.26 -0.04 7.69 7.57 1advA1 ALA 250 H 0.05 0.52 -0.41 -0.55 8.40 8.01 1advA1 ALA 250 HA -0.04 -0.03 0.37 -0.75 4.34 3.89 1advA1 ALA 250 HB3 -0.11 0.05 0.05 -0.04 1.41 1.35 1advA1 TYR 251 H -0.02 0.53 -0.06 -0.55 8.29 8.19 1advA1 TYR 251 HA -0.28 -0.00 0.23 -0.75 4.56 3.76 1advA1 TYR 251 HB2 -0.17 0.11 0.21 -0.04 3.06 3.17 1advA1 TYR 251 HB3 -0.97 -0.02 -0.01 -0.04 2.98 1.93 1advA1 TYR 251 HD2 -0.35 0.12 -0.02 -0.04 7.15 6.87 1advA1 TYR 251 HE2 -0.18 0.08 -0.03 -0.04 6.85 6.69 1advA1 LEU 252 H 0.16 0.76 -0.07 -0.55 8.37 8.67 1advA1 LEU 252 HA 0.32 -0.00 0.31 -0.75 4.35 4.23 1advA1 LEU 252 HB2 0.26 0.06 -0.01 -0.04 1.64 1.91 1advA1 LEU 252 HB3 0.21 0.06 -0.03 -0.04 1.64 1.85 1advA1 LEU 252 HG 0.24 -0.03 -0.08 -0.04 1.64 1.74 1advA1 LEU 252 HD13 0.29 0.00 -0.09 -0.04 0.93 1.08 1advA1 LEU 252 HD23 0.21 -0.03 -0.09 -0.04 0.89 0.94 1advA1 GLN 253 H 0.07 0.61 -0.36 -0.55 8.47 8.24 1advA1 GLN 253 HA 0.07 -0.00 0.63 -0.75 4.36 4.30 1advA1 GLN 253 HB2 0.02 0.17 0.27 -0.04 2.15 2.57 1advA1 GLN 253 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1advA1 GLN 253 HG2 0.09 -0.08 -0.02 -0.04 2.40 2.34 1advA1 GLN 253 HG3 0.14 0.18 0.02 -0.04 2.39 2.70 1advA1 GLN 253 HE21 0.18 -0.11 -0.02 -0.04 6.97 6.98 1advA1 GLN 253 HE22 -0.03 0.24 0.01 -0.04 7.69 7.86 1advA1 SER 254 H -0.04 0.72 0.14 -0.55 8.46 8.73 1advA1 SER 254 HA -0.05 -0.05 0.44 -0.75 4.49 4.08 1advA1 SER 254 HB2 -0.13 0.02 -0.02 -0.04 3.95 3.78 1advA1 SER 254 HB3 -0.10 0.20 0.17 -0.04 3.93 4.16 1advA1 PHE 255 H 0.11 0.53 -0.34 -0.55 8.34 8.09 1advA1 PHE 255 HA -0.05 0.00 0.43 -0.75 4.62 4.24 1advA1 PHE 255 HB2 -0.19 0.07 0.01 -0.04 3.15 3.01 1advA1 PHE 255 HB3 0.08 0.11 0.01 -0.04 3.06 3.22 1advA1 PHE 255 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.29 1advA1 PHE 255 HE2 0.05 -0.04 -0.00 -0.04 7.38 7.35 1advA1 PHE 255 HZ 0.05 -0.06 0.01 -0.04 7.32 7.29 1advA1 ALA 256 H 0.07 0.26 -0.34 -0.55 8.40 7.85 1advA1 ALA 256 HA -0.13 0.17 0.74 -0.75 4.34 4.36 1advA1 ALA 256 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1advA1 GLU 257 H -0.03 0.23 -0.36 -0.55 8.60 7.90 1advA1 GLU 257 HA -0.04 0.00 0.30 -0.75 4.29 3.80 1advA1 GLU 257 HB2 -0.04 0.29 0.16 -0.04 2.09 2.46 1advA1 GLU 257 HB3 -0.04 -0.13 0.21 -0.04 1.99 1.99 1advA1 GLU 257 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.25 1advA1 GLU 257 HG3 -0.07 0.09 -0.29 -0.04 2.34 2.03 1advA1 VAL 258 H -0.06 0.48 0.04 -0.55 8.24 8.15 1advA1 VAL 258 HA -0.12 0.13 0.87 -0.75 4.13 4.26 1advA1 VAL 258 HB -0.12 0.02 0.05 -0.04 2.12 2.03 1advA1 VAL 258 HG13 -0.58 -0.02 -0.19 -0.04 0.97 0.14 1advA1 VAL 258 HG23 0.01 0.00 -0.35 -0.04 0.95 0.57 1advA1 THR 259 H -0.16 0.24 0.06 -0.55 8.28 7.87 1advA1 THR 259 HA -0.09 0.18 0.87 -0.75 4.39 4.60 1advA1 THR 259 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 1advA1 THR 259 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.01 1advA1 TYR 260 H 0.09 0.25 0.07 -0.55 8.29 8.15 1advA1 TYR 260 HA 0.01 0.09 0.84 -0.75 4.56 4.74 1advA1 TYR 260 HB2 0.12 0.01 0.10 -0.04 3.06 3.24 1advA1 TYR 260 HB3 -0.01 0.06 -0.02 -0.04 2.98 2.98 1advA1 TYR 260 HD2 -0.01 -0.00 -0.01 -0.04 7.15 7.09 1advA1 TYR 260 HE2 0.00 0.12 0.03 -0.04 6.85 6.96 1advA1 LYS 261 H 0.09 0.13 0.11 -0.55 8.42 8.19 1advA1 LYS 261 HA -0.00 0.00 0.41 -0.75 4.32 3.98 1advA1 LYS 261 HB2 -0.24 -0.01 0.04 -0.04 1.87 1.62 1advA1 LYS 261 HB3 -0.06 0.03 0.11 -0.04 1.79 1.83 1advA1 LYS 261 HG2 -0.13 0.04 -0.14 -0.04 1.46 1.20 1advA1 LYS 261 HG3 -0.12 0.00 0.00 -0.04 1.46 1.31 1advA1 LYS 261 HD2 0.05 -0.08 0.11 -0.04 1.69 1.72 1advA1 LYS 261 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1advA1 LYS 261 HE2 -0.01 0.01 0.06 -0.04 2.99 3.01 1advA1 LYS 261 HE3 0.03 0.02 0.15 -0.04 2.99 3.15 1advA1 HIS 262 H 0.00 0.09 0.16 -0.55 8.41 8.12 1advA1 HIS 262 HA 0.03 -0.01 0.31 -0.75 4.63 4.20 1advA1 HIS 262 HB2 0.03 0.29 0.11 -0.04 3.26 3.65 1advA1 HIS 262 HB3 0.02 -0.00 0.25 -0.04 3.20 3.43 1advA1 HIS 262 HD2 -0.00 0.00 0.03 -0.04 6.97 6.96 1advA1 HIS 262 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1advA1 HIS 263 H 0.15 0.18 -0.05 -0.55 8.41 8.14 1advA1 HIS 263 HA 0.05 0.05 0.55 -0.75 4.63 4.52 1advA1 HIS 263 HB2 0.06 0.10 -0.22 -0.04 3.26 3.17 1advA1 HIS 263 HB3 0.12 0.15 -0.18 -0.04 3.20 3.24 1advA1 HIS 263 HD2 0.18 -0.05 -0.11 -0.04 6.97 6.94 1advA1 HIS 263 HE1 0.04 0.13 -0.09 -0.04 7.75 7.79 1advA1 GLU 264 H -0.23 0.24 0.04 -0.55 8.60 8.11 1advA1 GLU 264 HA -0.18 0.23 0.88 -0.75 4.29 4.46 1advA1 GLU 264 HB2 -0.07 0.04 0.01 -0.04 2.09 2.04 1advA1 GLU 264 HB3 -0.10 -0.01 0.14 -0.04 1.99 1.97 1advA1 GLU 264 HG2 -0.06 0.12 0.05 -0.04 2.34 2.41 1advA1 GLU 264 HG3 -0.11 -0.33 -0.12 -0.04 2.34 1.73 1advA1 PRO 265 HA -0.18 0.09 0.31 -0.51 4.44 4.16 1advA1 PRO 265 HB2 -0.08 -0.08 0.08 -0.04 2.28 2.16 1advA1 PRO 265 HB3 0.00 0.07 -0.14 -0.04 2.02 1.91 1advA1 PRO 265 HG2 -0.03 0.10 0.07 -0.04 2.03 2.12 1advA1 PRO 265 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 1advA1 PRO 265 HD2 -0.12 0.08 0.20 -0.04 3.68 3.80 1advA1 PRO 265 HD3 -0.18 0.30 0.15 -0.04 3.65 3.88 1advA1 THR 266 H -0.12 0.11 -0.14 -0.55 8.28 7.57 1advA1 THR 266 HA -0.30 0.05 0.11 -0.75 4.39 3.49 1advA1 THR 266 HB -0.12 0.00 -0.07 -0.04 4.32 4.09 1advA1 THR 266 HG23 0.08 0.00 -0.07 -0.04 1.22 1.20 1advA1 GLY 267 H -0.14 0.21 -0.27 -0.55 8.43 7.69 1advA1 GLY 267 HA2 -0.10 0.04 0.31 -0.51 4.01 3.74 1advA1 GLY 267 HA3 -0.11 0.12 0.56 -0.51 4.01 4.07 1advA1 CYS 268 H -0.09 0.06 -0.21 -0.55 8.50 7.71 1advA1 CYS 268 HA -0.10 0.09 0.93 -0.75 4.58 4.75 1advA1 CYS 268 HB2 0.03 -0.10 -0.18 -0.04 2.97 2.68 1advA1 CYS 268 HB3 0.04 0.02 -0.08 -0.04 2.97 2.91 1advA1 ALA 269 H -0.03 0.62 0.30 -0.55 8.40 8.74 1advA1 ALA 269 HA 0.07 0.33 0.76 -0.75 4.34 4.76 1advA1 ALA 269 HB3 0.11 -0.02 -0.15 -0.04 1.41 1.31 1advA1 LEU 270 H 0.17 0.57 0.27 -0.55 8.37 8.83 1advA1 LEU 270 HA 0.23 0.43 0.95 -0.75 4.35 5.20 1advA1 LEU 270 HB2 0.13 -0.01 0.07 -0.04 1.64 1.79 1advA1 LEU 270 HB3 0.22 -0.07 -0.07 -0.04 1.64 1.68 1advA1 LEU 270 HG 0.09 -0.04 -0.30 -0.04 1.64 1.34 1advA1 LEU 270 HD13 -0.03 0.07 -0.09 -0.04 0.93 0.83 1advA1 LEU 270 HD23 0.11 0.03 -0.28 -0.04 0.89 0.71 1advA1 TRP 271 H 0.42 0.75 0.28 -0.55 7.97 8.87 1advA1 TRP 271 HA 0.31 0.13 0.71 -0.75 4.62 5.01 1advA1 TRP 271 HB2 -0.01 0.03 -0.03 -0.04 3.23 3.18 1advA1 TRP 271 HB3 0.15 0.01 0.15 -0.04 3.23 3.51 1advA1 TRP 271 HD1 0.42 0.07 -0.14 -0.04 7.22 7.52 1advA1 TRP 271 HE1 0.22 0.05 -0.16 -0.04 10.20 10.26 1advA1 TRP 271 HE3 0.23 0.04 -0.05 -0.04 7.59 7.76 1advA1 TRP 271 HZ2 0.09 0.20 -0.23 -0.04 7.44 7.45 1advA1 TRP 271 HZ3 0.50 0.00 -0.05 -0.04 7.13 7.54 1advA1 TRP 271 HH2 0.17 -0.03 -0.05 -0.04 7.19 7.24 1advA1 LEU 272 H 0.22 0.26 0.10 -0.55 8.37 8.41 1advA1 LEU 272 HA -0.46 0.14 0.45 -0.75 4.35 3.73 1advA1 LEU 272 HB2 -0.72 -0.05 0.04 -0.04 1.64 0.87 1advA1 LEU 272 HB3 -0.12 0.01 0.17 -0.04 1.64 1.66 1advA1 LEU 272 HG -0.47 0.12 -0.16 -0.04 1.64 1.09 1advA1 LEU 272 HD13 -0.41 -0.02 -0.06 -0.04 0.93 0.40 1advA1 LEU 272 HD23 -0.16 -0.01 -0.10 -0.04 0.89 0.59 1advA1 HIS 273 H -0.57 0.44 0.23 -0.55 8.41 7.96 1advA1 HIS 273 HA -1.15 0.08 0.55 -0.75 4.63 3.35 1advA1 HIS 273 HB2 -1.31 -0.13 0.06 -0.04 3.26 1.85 1advA1 HIS 273 HB3 -1.91 0.06 0.04 -0.04 3.20 1.35 1advA1 HIS 273 HD2 -0.44 -0.52 -0.15 -0.04 6.97 5.82 1advA1 HIS 273 HE1 0.04 0.13 -0.14 -0.04 7.75 7.73 1advA1 ARG 274 H -0.30 0.16 0.03 -0.55 8.46 7.80 1advA1 ARG 274 HA -0.28 0.26 0.75 -0.75 4.34 4.31 1advA1 ARG 274 HB2 -0.11 -0.01 0.01 -0.04 1.90 1.75 1advA1 ARG 274 HB3 -0.12 -0.03 0.08 -0.04 1.80 1.69 1advA1 ARG 274 HG2 -0.22 0.13 -0.36 -0.04 1.67 1.18 1advA1 ARG 274 HG3 -0.16 0.05 -0.33 -0.04 1.67 1.19 1advA1 ARG 274 HD2 -0.07 0.04 -0.09 -0.04 3.22 3.05 1advA1 ARG 274 HD3 -0.06 -0.02 -0.07 -0.04 3.22 3.03 1advA1 CYS 275 H -0.14 0.16 -0.21 -0.55 8.50 7.76 1advA1 CYS 275 HA -0.19 0.21 0.61 -0.75 4.58 4.45 1advA1 CYS 275 HB2 -1.05 0.05 -0.01 -0.04 2.97 1.93 1advA1 CYS 275 HB3 -0.59 0.03 0.03 -0.04 2.97 2.40 1advA1 ALA 276 H 0.01 0.13 -0.24 -0.55 8.40 7.76 1advA1 ALA 276 HA -0.02 0.19 0.72 -0.75 4.34 4.48 1advA1 ALA 276 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 1advA1 GLU 277 H -0.06 0.25 -0.65 -0.55 8.60 7.59 1advA1 GLU 277 HA -0.04 0.19 0.79 -0.75 4.29 4.49 1advA1 GLU 277 HB2 -0.09 -0.04 -0.22 -0.04 2.09 1.70 1advA1 GLU 277 HB3 -0.07 0.05 0.04 -0.04 1.99 1.97 1advA1 GLU 277 HG2 -0.04 -0.02 -0.21 -0.04 2.34 2.03 1advA1 GLU 277 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.23 1advA1 ILE 278 H -0.04 0.22 0.05 -0.55 8.25 7.93 1advA1 ILE 278 HA -0.02 0.12 0.74 -0.75 4.18 4.26 1advA1 ILE 278 HB -0.03 -0.02 0.09 -0.04 1.89 1.89 1advA1 ILE 278 HG12 -0.04 -0.00 0.01 -0.04 1.49 1.42 1advA1 ILE 278 HG13 -0.02 0.00 -0.01 -0.04 1.21 1.14 1advA1 ILE 278 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 1advA1 ILE 278 HD13 -0.02 0.02 -0.16 -0.04 0.88 0.67 1advA1 GLU 279 H -0.01 0.14 0.13 -0.55 8.60 8.31 1advA1 GLU 279 HA -0.01 0.04 0.35 -0.75 4.29 3.92 1advA1 GLU 279 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 1advA1 GLU 279 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 1advA1 GLU 279 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.30 1advA1 GLU 279 HG3 0.00 -0.00 -0.08 -0.04 2.34 2.21 1advA1 GLY 280 H -0.01 0.14 0.15 -0.55 8.43 8.17 1advA1 GLY 280 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.77 1advA1 GLY 280 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 1advA1 GLU 281 H -0.02 0.49 -0.56 -0.55 8.60 7.97 1advA1 GLU 281 HA -0.01 0.11 0.88 -0.75 4.29 4.52 1advA1 GLU 281 HB2 -0.01 -0.01 -0.04 -0.04 2.09 1.99 1advA1 GLU 281 HB3 -0.02 0.00 0.05 -0.04 1.99 1.97 1advA1 GLU 281 HG2 -0.02 0.01 -0.33 -0.04 2.34 1.96 1advA1 GLU 281 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1advA1 LEU 282 H 0.00 0.21 0.24 -0.55 8.37 8.28 1advA1 LEU 282 HA -0.09 0.16 0.76 -0.75 4.35 4.43 1advA1 LEU 282 HB2 0.08 -0.04 -0.06 -0.04 1.64 1.58 1advA1 LEU 282 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.57 1advA1 LEU 282 HG -0.03 0.05 -0.33 -0.04 1.64 1.29 1advA1 LEU 282 HD13 -0.01 0.04 -0.04 -0.04 0.93 0.88 1advA1 LEU 282 HD23 -0.13 0.05 -0.09 -0.04 0.89 0.67 1advA1 LYS 283 H -0.01 0.23 -0.01 -0.55 8.42 8.07 1advA1 LYS 283 HA 0.06 0.06 0.74 -0.75 4.32 4.43 1advA1 LYS 283 HB2 0.03 -0.12 -0.11 -0.04 1.87 1.63 1advA1 LYS 283 HB3 0.08 0.11 -0.37 -0.04 1.79 1.56 1advA1 LYS 283 HG2 0.01 -0.06 -0.33 -0.04 1.46 1.05 1advA1 LYS 283 HG3 -0.01 -0.06 -0.82 -0.04 1.46 0.53 1advA1 LYS 283 HD2 -0.02 0.00 -0.17 -0.04 1.69 1.46 1advA1 LYS 283 HD3 -0.04 -0.03 -0.18 -0.04 1.68 1.40 1advA1 LYS 283 HE2 0.03 0.06 -0.28 -0.04 2.99 2.75 1advA1 LYS 283 HE3 0.01 -0.13 -0.27 -0.04 2.99 2.56 1advA1 CYS 284 H 0.09 0.24 -0.02 -0.55 8.50 8.27 1advA1 CYS 284 HA 0.21 0.14 0.39 -0.75 4.58 4.57 1advA1 CYS 284 HB2 -0.05 -0.08 0.16 -0.04 2.97 2.96 1advA1 CYS 284 HB3 0.03 0.07 0.04 -0.04 2.97 3.06 1advA1 LEU 285 H -0.15 0.13 0.11 -0.55 8.37 7.92 1advA1 LEU 285 HA -0.16 0.15 0.27 -0.75 4.35 3.85 1advA1 LEU 285 HB2 -0.25 -0.09 0.03 -0.04 1.64 1.28 1advA1 LEU 285 HB3 0.24 0.07 0.01 -0.04 1.64 1.92 1advA1 LEU 285 HG -0.44 -0.08 0.03 -0.04 1.64 1.11 1advA1 LEU 285 HD13 -0.12 0.04 -0.02 -0.04 0.93 0.79 1advA1 LEU 285 HD23 -1.42 0.02 -0.04 -0.04 0.89 -0.59 1advA1 HIS 286 H -0.20 -0.07 -0.56 -0.55 8.41 7.04 1advA1 HIS 286 HA -0.60 0.16 0.60 -0.75 4.63 4.04 1advA1 HIS 286 HB2 -0.37 -0.09 0.02 -0.04 3.26 2.78 1advA1 HIS 286 HB3 -0.41 0.06 0.02 -0.04 3.20 2.83 1advA1 HIS 286 HD2 -2.34 0.04 -0.04 -0.04 6.97 4.58 1advA1 HIS 286 HE1 -0.42 -0.07 0.04 -0.04 7.75 7.27 1advA1 GLY 287 H 0.17 0.61 -0.23 -0.55 8.43 8.44 1advA1 GLY 287 HA2 0.20 0.05 0.21 -0.51 4.01 3.97 1advA1 GLY 287 HA3 0.13 0.13 0.50 -0.51 4.01 4.27 1advA1 SER 288 H 0.03 -0.07 -0.29 -0.55 8.46 7.59 1advA1 SER 288 HA 0.01 0.21 0.79 -0.75 4.49 4.74 1advA1 SER 288 HB2 -0.02 0.01 0.08 -0.04 3.95 3.98 1advA1 SER 288 HB3 -0.06 0.05 -0.10 -0.04 3.93 3.78 1advA1 ILE 289 H 0.00 0.12 0.12 -0.55 8.25 7.94 1advA1 ILE 289 HA 0.02 0.16 0.49 -0.75 4.18 4.10 1advA1 ILE 289 HB 0.01 0.10 0.12 -0.04 1.89 2.08 1advA1 ILE 289 HG12 0.00 -0.09 0.13 -0.04 1.49 1.48 1advA1 ILE 289 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.03 1advA1 ILE 289 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 1advA1 ILE 289 HD13 0.00 0.02 0.00 -0.04 0.88 0.87 1advA1 MET 290 H 0.03 0.38 0.24 -0.55 8.47 8.58 1advA1 MET 290 HA 0.02 0.01 0.96 -0.75 4.52 4.76 1advA1 MET 290 HB2 0.06 0.03 -0.00 -0.04 2.15 2.20 1advA1 MET 290 HB3 0.04 0.05 -0.21 -0.04 2.03 1.87 1advA1 MET 290 HG2 0.05 -0.09 -0.20 -0.04 2.63 2.35 1advA1 MET 290 HG3 0.09 -0.11 -0.35 -0.04 2.56 2.16 1advA1 MET 290 HE3 -0.11 -0.02 -0.39 -0.04 2.10 1.54 1advA1 ILE 291 H 0.02 0.27 0.21 -0.55 8.25 8.20 1advA1 ILE 291 HA 0.02 0.05 0.62 -0.75 4.18 4.11 1advA1 ILE 291 HB 0.03 -0.00 -0.02 -0.04 1.89 1.86 1advA1 ILE 291 HG12 0.02 -0.14 0.05 -0.04 1.49 1.38 1advA1 ILE 291 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 1advA1 ILE 291 HG23 0.02 0.05 -0.07 -0.04 0.93 0.89 1advA1 ILE 291 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1advA1 ASN 292 H 0.02 0.08 0.20 -0.55 8.53 8.28 1advA1 ASN 292 HA 0.01 0.39 0.76 -0.75 4.76 5.17 1advA1 ASN 292 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1advA1 ASN 292 HB3 0.01 -0.11 0.09 -0.04 2.79 2.74 1advA1 ASN 292 HD21 0.01 0.33 -0.94 -0.04 7.03 6.39 1advA1 ASN 292 HD22 0.00 -0.04 -0.32 -0.04 7.74 7.34 1advA1 LYS 293 H 0.03 0.57 0.15 -0.55 8.42 8.61 1advA1 LYS 293 HA 0.04 0.19 0.62 -0.75 4.32 4.41 1advA1 LYS 293 HB2 0.15 -0.02 -0.03 -0.04 1.87 1.93 1advA1 LYS 293 HB3 0.07 -0.04 0.08 -0.04 1.79 1.86 1advA1 LYS 293 HG2 0.03 0.07 -0.08 -0.04 1.46 1.44 1advA1 LYS 293 HG3 0.05 0.01 -0.60 -0.04 1.46 0.88 1advA1 LYS 293 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 1advA1 LYS 293 HD3 0.02 -0.15 0.08 -0.04 1.68 1.59 1advA1 LYS 293 HE2 -0.01 0.39 -0.01 -0.04 2.99 3.32 1advA1 LYS 293 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 1advA1 ASP 335 HA 0.00 -0.05 0.25 -0.75 4.63 4.08 1advA1 ASP 335 HB2 0.01 0.01 0.17 -0.04 2.71 2.86 1advA1 ASP 335 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1advA1 ALA 336 H 0.02 0.35 0.81 -0.55 8.40 9.03 1advA1 ALA 336 HA -0.14 0.25 0.61 -0.75 4.34 4.30 1advA1 ALA 336 HB3 0.00 -0.06 0.25 -0.04 1.41 1.56 1advA1 ARG 337 H -0.34 0.42 0.31 -0.55 8.46 8.30 1advA1 ARG 337 HA -0.03 0.26 0.83 -0.75 4.34 4.64 1advA1 ARG 337 HB2 0.20 -0.11 0.05 -0.04 1.90 1.99 1advA1 ARG 337 HB3 0.09 -0.05 -0.13 -0.04 1.80 1.67 1advA1 ARG 337 HG2 0.03 0.01 -0.09 -0.04 1.67 1.59 1advA1 ARG 337 HG3 0.09 -0.05 -0.06 -0.04 1.67 1.61 1advA1 ARG 337 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1advA1 ARG 337 HD3 0.00 0.14 -0.16 -0.04 3.22 3.17 1advA1 CYS 338 H 0.01 0.84 0.15 -0.55 8.50 8.95 1advA1 CYS 338 HA 0.14 0.18 0.98 -0.75 4.58 5.13 1advA1 CYS 338 HB2 0.07 -0.01 -0.12 -0.04 2.97 2.87 1advA1 CYS 338 HB3 0.15 0.08 0.07 -0.04 2.97 3.23 1advA1 CYS 339 H 0.09 0.35 0.26 -0.55 8.50 8.65 1advA1 CYS 339 HA 0.01 0.05 0.61 -0.75 4.58 4.50 1advA1 CYS 339 HB2 0.00 -0.01 0.24 -0.04 2.97 3.16 1advA1 CYS 339 HB3 0.08 0.06 0.31 -0.04 2.97 3.37 1advA1 VAL 340 H -0.02 0.29 0.30 -0.55 8.24 8.25 1advA1 VAL 340 HA 0.03 0.11 0.33 -0.75 4.13 3.85 1advA1 VAL 340 HB -0.00 0.11 0.13 -0.04 2.12 2.32 1advA1 VAL 340 HG13 -0.08 -0.01 0.01 -0.04 0.97 0.85 1advA1 VAL 340 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 1advA1 HIS 341 H -0.03 0.00 -0.45 -0.55 8.41 7.39 1advA1 HIS 341 HA -0.02 0.17 0.53 -0.75 4.63 4.55 1advA1 HIS 341 HB2 0.05 -0.06 -0.13 -0.04 3.26 3.08 1advA1 HIS 341 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 1advA1 HIS 341 HD2 -0.06 0.33 -0.03 -0.04 6.97 7.17 1advA1 HIS 341 HE1 -0.25 0.03 -0.04 -0.04 7.75 7.44 1advA1 ASP 342 H 0.07 0.70 -0.29 -0.55 8.40 8.33 1advA1 ASP 342 HA 0.02 0.00 0.81 -0.75 4.63 4.71 1advA1 ASP 342 HB2 -0.00 0.12 0.11 -0.04 2.71 2.90 1advA1 ASP 342 HB3 -0.11 0.22 0.24 -0.04 2.70 3.01 1advA1 ALA 343 H 0.04 0.14 -0.46 -0.55 8.40 7.58 1advA1 ALA 343 HA 0.01 0.07 0.26 -0.75 4.34 3.94 1advA1 ALA 343 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1advA1 ALA 344 H -0.00 -0.01 -0.20 -0.55 8.40 7.64 1advA1 ALA 344 HA -0.01 0.10 0.55 -0.75 4.34 4.23 1advA1 ALA 344 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1advA1 CYS 345 H -0.03 -0.12 -0.26 -0.55 8.50 7.55 1advA1 CYS 345 HA -0.06 0.01 0.23 -0.75 4.58 4.01 1advA1 CYS 345 HB2 -0.12 0.13 0.06 -0.04 2.97 3.00 1advA1 CYS 345 HB3 -0.17 0.03 -0.28 -0.04 2.97 2.51 1advA1 PRO 346 HA -0.05 0.09 0.49 -0.51 4.44 4.45 1advA1 PRO 346 HB2 -0.08 -0.03 0.16 -0.04 2.28 2.29 1advA1 PRO 346 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1advA1 PRO 346 HG2 -0.04 -0.01 0.06 -0.04 2.03 2.00 1advA1 PRO 346 HG3 -0.04 0.11 0.06 -0.04 2.03 2.12 1advA1 PRO 346 HD2 -0.08 0.04 0.09 -0.04 3.68 3.69 1advA1 PRO 346 HD3 -0.05 0.11 0.13 -0.04 3.65 3.79 1advA1 ALA 347 H -0.06 0.34 0.21 -0.55 8.40 8.34 1advA1 ALA 347 HA 0.00 0.04 0.34 -0.75 4.34 3.97 1advA1 ALA 347 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 1advA1 ASN 348 H -0.39 0.15 0.17 -0.55 8.53 7.92 1advA1 ASN 348 HA -1.13 0.11 0.63 -0.75 4.76 3.61 1advA1 ASN 348 HB2 -0.97 -0.06 0.09 -0.04 2.88 1.90 1advA1 ASN 348 HB3 -0.41 0.02 0.22 -0.04 2.79 2.58 1advA1 ASN 348 HD21 0.03 0.00 -0.04 -0.04 7.03 6.98 1advA1 ASN 348 HD22 -0.21 0.02 0.08 -0.04 7.74 7.59 1advA1 GLN 349 H -0.66 0.58 -0.46 -0.55 8.47 7.38 1advA1 GLN 349 HA -0.40 0.08 0.58 -0.75 4.36 3.87 1advA1 GLN 349 HB2 -0.23 -0.01 -0.29 -0.04 2.15 1.58 1advA1 GLN 349 HB3 -0.17 -0.03 -0.09 -0.04 2.02 1.69 1advA1 GLN 349 HG2 -0.10 -0.04 0.03 -0.04 2.40 2.25 1advA1 GLN 349 HG3 -0.20 0.20 -0.37 -0.04 2.39 1.97 1advA1 GLN 349 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 1advA1 GLN 349 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54 1advA1 PHE 350 H -0.17 0.19 0.08 -0.55 8.34 7.88 1advA1 PHE 350 HA -0.20 0.20 1.13 -0.75 4.62 4.99 1advA1 PHE 350 HB2 -1.75 0.07 -0.07 -0.04 3.15 1.36 1advA1 PHE 350 HB3 -0.58 -0.07 0.04 -0.04 3.06 2.41 1advA1 PHE 350 HD2 -0.36 -0.07 -0.05 -0.04 7.28 6.76 1advA1 PHE 350 HE2 -0.06 0.04 -0.29 -0.04 7.38 7.03 1advA1 PHE 350 HZ -0.07 0.03 -0.20 -0.04 7.32 7.05 1advA1 SER 351 H 0.06 0.06 0.19 -0.55 8.46 8.22 1advA1 SER 351 HA 0.07 0.23 0.75 -0.75 4.49 4.78 1advA1 SER 351 HB2 0.06 -0.00 0.18 -0.04 3.95 4.15 1advA1 SER 351 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1advA1 GLY 352 H 0.11 0.15 0.15 -0.55 8.43 8.29 1advA1 GLY 352 HA2 0.20 0.53 0.44 -0.51 4.01 4.68 1advA1 GLY 352 HA3 0.12 -0.03 0.38 -0.51 4.01 3.97 1advA1 LYS 353 H 0.15 -0.08 -0.52 -0.55 8.42 7.42 1advA1 LYS 353 HA 0.23 0.28 0.91 -0.75 4.32 4.99 1advA1 LYS 353 HB2 0.10 -0.02 0.04 -0.04 1.87 1.95 1advA1 LYS 353 HB3 0.19 -0.02 0.10 -0.04 1.79 2.02 1advA1 LYS 353 HG2 0.09 0.09 -0.01 -0.04 1.46 1.59 1advA1 LYS 353 HG3 0.05 -0.06 -0.09 -0.04 1.46 1.32 1advA1 LYS 353 HD2 -0.06 0.01 0.01 -0.04 1.69 1.61 1advA1 LYS 353 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1advA1 LYS 353 HE2 -0.39 -0.03 0.01 -0.04 2.99 2.54 1advA1 LYS 353 HE3 -0.22 0.01 0.01 -0.04 2.99 2.75 1advA1 SER 354 H 0.23 0.36 -0.14 -0.55 8.46 8.37 1advA1 SER 354 HA 0.25 -0.02 0.44 -0.75 4.49 4.41 1advA1 SER 354 HB2 0.17 -0.12 0.14 -0.04 3.95 4.11 1advA1 SER 354 HB3 0.18 0.21 0.09 -0.04 3.93 4.36 1advA1 CYS 355 H 0.02 -0.04 0.24 -0.55 8.50 8.17 1advA1 CYS 355 HA 0.38 0.36 0.68 -0.75 4.58 5.25 1advA1 CYS 355 HB2 -0.14 0.10 0.06 -0.04 2.97 2.95 1advA1 CYS 355 HB3 -1.36 0.07 0.00 -0.04 2.97 1.63 1advA1 GLY 356 H 0.07 -0.14 0.08 -0.55 8.43 7.90 1advA1 GLY 356 HA2 -0.57 0.01 0.23 -0.51 4.01 3.18 1advA1 GLY 356 HA3 -0.14 0.23 0.61 -0.51 4.01 4.20 1advA1 MET 357 H 0.04 -0.12 0.10 -0.55 8.47 7.94 1advA1 MET 357 HA -0.08 0.32 0.96 -0.75 4.52 4.97 1advA1 MET 357 HB2 -0.07 -0.21 0.11 -0.04 2.15 1.95 1advA1 MET 357 HB3 -0.21 0.09 -0.05 -0.04 2.03 1.83 1advA1 MET 357 HG2 -0.12 0.22 -0.07 -0.04 2.63 2.61 1advA1 MET 357 HG3 -0.14 -0.08 -0.11 -0.04 2.56 2.19 1advA1 MET 357 HE3 0.21 0.04 -0.02 -0.04 2.10 2.29 1advA1 PHE 358 H -0.20 0.40 0.26 -0.55 8.34 8.25 1advA1 PHE 358 HA -0.13 0.34 0.74 -0.75 4.62 4.82 1advA1 PHE 358 HB2 0.06 0.02 -0.11 -0.04 3.15 3.08 1advA1 PHE 358 HB3 0.09 -0.01 -0.06 -0.04 3.06 3.04 1advA1 PHE 358 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 1advA1 PHE 358 HE2 0.00 -0.07 -0.23 -0.04 7.38 7.04 1advA1 PHE 358 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.20 1advA1 PHE 359 H -1.13 0.62 0.31 -0.55 8.34 7.58 1advA1 PHE 359 HA -0.08 0.15 0.78 -0.75 4.62 4.71 1advA1 PHE 359 HB2 -0.19 -0.06 0.03 -0.04 3.15 2.89 1advA1 PHE 359 HB3 -0.09 0.03 -0.16 -0.04 3.06 2.81 1advA1 PHE 359 HD2 0.02 -0.02 0.04 -0.04 7.28 7.28 1advA1 PHE 359 HE2 0.13 0.04 -0.05 -0.04 7.38 7.45 1advA1 PHE 359 HZ 0.36 0.00 -0.06 -0.04 7.32 7.58 1advA1 SER 360 H 0.14 0.16 0.10 -0.55 8.46 8.31 1advA1 SER 360 HA 0.08 0.12 0.64 -0.75 4.49 4.57 1advA1 SER 360 HB2 0.11 -0.09 0.19 -0.04 3.95 4.12 1advA1 SER 360 HB3 0.14 0.04 0.07 -0.04 3.93 4.14 1advA1 GLU 361 H 0.06 0.11 0.06 -0.55 8.60 8.28 1advA1 GLU 361 HA 0.01 0.21 0.63 -0.75 4.29 4.38 1advA1 GLU 361 HB2 0.02 -0.03 0.19 -0.04 2.09 2.23 1advA1 GLU 361 HB3 0.01 -0.03 0.08 -0.04 1.99 2.01 1advA1 GLU 361 HG2 0.02 0.09 -0.04 -0.04 2.34 2.38 1advA1 GLU 361 HG3 0.04 -0.07 -0.05 -0.04 2.34 2.22 1advA1 GLY 362 H -0.01 0.52 0.06 -0.55 8.43 8.45 1advA1 GLY 362 HA2 -0.06 -0.00 0.39 -0.51 4.01 3.83 1advA1 GLY 362 HA3 -0.02 0.26 0.29 -0.51 4.01 4.03 1advA1 ALA 363 H -0.02 0.11 -0.13 -0.55 8.40 7.81 1advA1 ALA 363 HA -0.02 0.12 0.39 -0.75 4.34 4.08 1advA1 ALA 363 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1advA1 LYS 364 H -0.03 0.09 -0.23 -0.55 8.42 7.71 1advA1 LYS 364 HA -0.01 0.07 0.25 -0.75 4.32 3.87 1advA1 LYS 364 HB2 -0.03 0.10 0.08 -0.04 1.87 1.98 1advA1 LYS 364 HB3 -0.02 0.03 -0.13 -0.04 1.79 1.64 1advA1 LYS 364 HG2 0.01 0.05 -0.02 -0.04 1.46 1.45 1advA1 LYS 364 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1advA1 LYS 364 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1advA1 LYS 364 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1advA1 LYS 364 HE2 0.02 0.02 -0.15 -0.04 2.99 2.84 1advA1 LYS 364 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.83 1advA1 ALA 365 H -0.18 0.30 -0.32 -0.55 8.40 7.66 1advA1 ALA 365 HA -0.30 -0.01 0.30 -0.75 4.34 3.58 1advA1 ALA 365 HB3 -0.93 0.06 0.06 -0.04 1.41 0.57 1advA1 GLN 366 H -0.08 0.44 -0.30 -0.55 8.47 7.98 1advA1 GLN 366 HA 0.12 -0.01 0.30 -0.75 4.36 4.01 1advA1 GLN 366 HB2 -0.04 0.04 0.04 -0.04 2.15 2.15 1advA1 GLN 366 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1advA1 GLN 366 HG2 0.00 -0.08 -0.16 -0.04 2.40 2.12 1advA1 GLN 366 HG3 -0.02 0.15 0.01 -0.04 2.39 2.49 1advA1 GLN 366 HE21 -0.03 -0.10 0.09 -0.04 6.97 6.88 1advA1 GLN 366 HE22 -0.05 0.55 0.17 -0.04 7.69 8.32 1advA1 VAL 367 H -0.01 0.51 -0.10 -0.55 8.24 8.10 1advA1 VAL 367 HA 0.04 0.03 0.35 -0.75 4.13 3.80 1advA1 VAL 367 HB 0.01 0.10 0.04 -0.04 2.12 2.24 1advA1 VAL 367 HG13 0.10 0.02 -0.21 -0.04 0.97 0.83 1advA1 VAL 367 HG23 0.04 0.06 -0.06 -0.04 0.95 0.94 1advA1 ALA 368 H -0.06 0.56 -0.36 -0.55 8.40 8.00 1advA1 ALA 368 HA -0.08 0.16 0.14 -0.75 4.34 3.81 1advA1 ALA 368 HB3 -0.23 0.01 -0.13 -0.04 1.41 1.02 1advA1 PHE 369 H 0.04 0.40 -0.22 -0.55 8.34 8.01 1advA1 PHE 369 HA -0.19 0.00 0.51 -0.75 4.62 4.19 1advA1 PHE 369 HB2 -0.14 0.13 0.09 -0.04 3.15 3.20 1advA1 PHE 369 HB3 -0.17 -0.08 -0.08 -0.04 3.06 2.69 1advA1 PHE 369 HD2 -0.66 0.15 -0.12 -0.04 7.28 6.61 1advA1 PHE 369 HE2 -0.17 -0.00 -0.07 -0.04 7.38 7.10 1advA1 PHE 369 HZ 0.50 0.00 -0.06 -0.04 7.32 7.72 1advA1 LYS 370 H -0.01 0.69 -0.07 -0.55 8.42 8.48 1advA1 LYS 370 HA -0.09 0.03 0.41 -0.75 4.32 3.92 1advA1 LYS 370 HB2 -0.27 0.11 0.16 -0.04 1.87 1.83 1advA1 LYS 370 HB3 -0.65 -0.02 0.04 -0.04 1.79 1.12 1advA1 LYS 370 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.34 1advA1 LYS 370 HG3 -0.03 0.18 -0.02 -0.04 1.46 1.56 1advA1 LYS 370 HD2 0.01 -0.04 -0.12 -0.04 1.69 1.50 1advA1 LYS 370 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 1advA1 LYS 370 HE2 -0.01 0.04 -0.10 -0.04 2.99 2.89 1advA1 LYS 370 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1advA1 GLN 371 H -0.08 0.47 -0.25 -0.55 8.47 8.07 1advA1 GLN 371 HA 0.14 0.05 0.42 -0.75 4.36 4.22 1advA1 GLN 371 HB2 0.14 0.23 0.22 -0.04 2.15 2.69 1advA1 GLN 371 HB3 0.01 0.11 0.30 -0.04 2.02 2.40 1advA1 GLN 371 HG2 -0.03 0.20 0.30 -0.04 2.40 2.83 1advA1 GLN 371 HG3 -0.06 -0.10 -0.04 -0.04 2.39 2.16 1advA1 GLN 371 HE21 -0.03 -0.03 -0.06 -0.04 6.97 6.81 1advA1 GLN 371 HE22 -0.13 -0.05 -0.24 -0.04 7.69 7.22 1advA1 ILE 372 H -0.06 0.52 0.03 -0.55 8.25 8.19 1advA1 ILE 372 HA -0.02 -0.05 0.42 -0.75 4.18 3.77 1advA1 ILE 372 HB -0.12 -0.08 0.21 -0.04 1.89 1.86 1advA1 ILE 372 HG12 0.04 -0.00 0.04 -0.04 1.49 1.52 1advA1 ILE 372 HG13 0.09 0.08 -0.11 -0.04 1.21 1.23 1advA1 ILE 372 HG23 -0.07 0.06 0.14 -0.04 0.93 1.02 1advA1 ILE 372 HD13 -0.02 -0.04 0.02 -0.04 0.88 0.79 1advA1 LYS 373 H 0.04 0.42 -0.40 -0.55 8.42 7.94 1advA1 LYS 373 HA 0.10 0.06 0.42 -0.75 4.32 4.14 1advA1 LYS 373 HB2 0.15 0.04 0.15 -0.04 1.87 2.16 1advA1 LYS 373 HB3 0.03 0.12 0.19 -0.04 1.79 2.09 1advA1 LYS 373 HG2 0.06 -0.09 -0.12 -0.04 1.46 1.27 1advA1 LYS 373 HG3 0.10 0.22 0.14 -0.04 1.46 1.88 1advA1 LYS 373 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1advA1 LYS 373 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 1advA1 LYS 373 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 1advA1 LYS 373 HE3 0.06 -0.07 -0.07 -0.04 2.99 2.87 1advA1 ALA 374 H 0.05 0.58 -0.02 -0.55 8.40 8.47 1advA1 ALA 374 HA 0.08 -0.00 0.43 -0.75 4.34 4.09 1advA1 ALA 374 HB3 0.22 0.03 0.16 -0.04 1.41 1.78 1advA1 PHE 375 H 0.25 0.71 -0.06 -0.55 8.34 8.69 1advA1 PHE 375 HA 0.02 -0.06 0.42 -0.75 4.62 4.24 1advA1 PHE 375 HB2 0.03 0.06 0.13 -0.04 3.15 3.34 1advA1 PHE 375 HB3 0.03 0.18 0.22 -0.04 3.06 3.45 1advA1 PHE 375 HD2 0.03 0.09 -0.04 -0.04 7.28 7.32 1advA1 PHE 375 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 1advA1 PHE 375 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 1advA1 MET 376 H 0.23 0.75 -0.03 -0.55 8.47 8.86 1advA1 MET 376 HA 0.24 -0.05 0.31 -0.75 4.52 4.26 1advA1 MET 376 HB2 0.04 0.17 0.17 -0.04 2.15 2.48 1advA1 MET 376 HB3 0.07 -0.09 -0.06 -0.04 2.03 1.91 1advA1 MET 376 HG2 0.26 -0.13 0.03 -0.04 2.63 2.74 1advA1 MET 376 HG3 0.18 0.27 0.05 -0.04 2.56 3.03 1advA1 MET 376 HE3 0.10 -0.05 -0.20 -0.04 2.10 1.90 1advA1 GLN 377 H -0.11 0.47 -0.42 -0.55 8.47 7.87 1advA1 GLN 377 HA -0.59 0.09 0.40 -0.75 4.36 3.50 1advA1 GLN 377 HB2 -0.04 0.11 0.15 -0.04 2.15 2.32 1advA1 GLN 377 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 1advA1 GLN 377 HG2 -0.66 -0.12 0.01 -0.04 2.40 1.58 1advA1 GLN 377 HG3 -0.18 0.69 0.18 -0.04 2.39 3.04 1advA1 GLN 377 HE21 0.14 -0.04 -0.03 -0.04 6.97 7.00 1advA1 GLN 377 HE22 0.45 -0.04 -0.02 -0.04 7.69 8.04 1advA1 ALA 378 H -0.06 0.59 0.00 -0.55 8.40 8.38 1advA1 ALA 378 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 1advA1 ALA 378 HB3 -0.12 -0.02 0.00 -0.04 1.41 1.23 1advA1 LEU 379 H -0.19 0.47 -0.36 -0.55 8.37 7.74 1advA1 LEU 379 HA -0.31 0.01 0.50 -0.75 4.35 3.80 1advA1 LEU 379 HB2 -0.44 -0.06 0.03 -0.04 1.64 1.12 1advA1 LEU 379 HB3 -0.29 0.11 0.01 -0.04 1.64 1.42 1advA1 LEU 379 HG -1.11 0.01 -0.06 -0.04 1.64 0.44 1advA1 LEU 379 HD13 -0.31 -0.01 0.06 -0.04 0.93 0.63 1advA1 LEU 379 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.68 1advA1 TYR 380 H 0.01 0.34 -0.44 -0.55 8.29 7.66 1advA1 TYR 380 HA 0.03 0.10 0.78 -0.75 4.56 4.72 1advA1 TYR 380 HB2 0.14 0.08 0.19 -0.04 3.06 3.42 1advA1 TYR 380 HB3 0.11 -0.14 0.09 -0.04 2.98 3.00 1advA1 TYR 380 HD2 0.02 0.17 0.01 -0.04 7.15 7.31 1advA1 TYR 380 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.76 1advA1 PRO 381 HA 0.15 0.10 0.46 -0.51 4.44 4.64 1advA1 PRO 381 HB2 0.05 -0.06 0.06 -0.04 2.28 2.29 1advA1 PRO 381 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 1advA1 PRO 381 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1advA1 PRO 381 HG3 0.01 0.12 0.06 -0.04 2.03 2.17 1advA1 PRO 381 HD2 0.02 -0.01 0.06 -0.04 3.68 3.72 1advA1 PRO 381 HD3 -0.04 0.22 -0.46 -0.04 3.65 3.34 1advA1 ASN 382 H 0.09 0.12 -0.13 -0.55 8.53 8.07 1advA1 ASN 382 HA 0.05 0.24 0.79 -0.75 4.76 5.09 1advA1 ASN 382 HB2 0.05 -0.01 0.08 -0.04 2.88 2.96 1advA1 ASN 382 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 1advA1 ASN 382 HD21 0.03 -0.03 -0.06 -0.04 7.03 6.93 1advA1 ASN 382 HD22 0.03 0.08 -0.02 -0.04 7.74 7.79 1advA1 ALA 383 H 0.14 0.38 -0.58 -0.55 8.40 7.80 1advA1 ALA 383 HA 0.04 0.02 0.44 -0.75 4.34 4.09 1advA1 ALA 383 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 1advA1 GLN 384 H -0.02 0.14 0.20 -0.55 8.47 8.24 1advA1 GLN 384 HA -0.05 0.20 0.71 -0.75 4.36 4.46 1advA1 GLN 384 HB2 -0.02 -0.01 0.02 -0.04 2.15 2.10 1advA1 GLN 384 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.08 1advA1 GLN 384 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 1advA1 GLN 384 HG3 -0.00 0.04 0.04 -0.04 2.39 2.43 1advA1 GLN 384 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1advA1 GLN 384 HE22 0.01 0.05 0.04 -0.04 7.69 7.75 1advA1 THR 385 H -0.07 0.16 -0.05 -0.55 8.28 7.77 1advA1 THR 385 HA -0.04 0.03 0.36 -0.75 4.39 3.98 1advA1 THR 385 HB -0.02 0.24 0.02 -0.04 4.32 4.52 1advA1 THR 385 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 1advA1 GLY 386 H 0.08 0.09 0.06 -0.55 8.43 8.10 1advA1 GLY 386 HA2 0.10 0.02 0.31 -0.51 4.01 3.93 1advA1 GLY 386 HA3 0.05 0.30 0.86 -0.51 4.01 4.71 1advA1 HIS 387 H 0.14 0.15 -0.05 -0.55 8.41 8.11 1advA1 HIS 387 HA 0.08 0.13 0.23 -0.75 4.63 4.32 1advA1 HIS 387 HB2 0.03 -0.04 -0.01 -0.04 3.26 3.19 1advA1 HIS 387 HB3 0.05 0.07 0.07 -0.04 3.20 3.35 1advA1 HIS 387 HD2 0.05 -0.15 -0.16 -0.04 6.97 6.66 1advA1 HIS 387 HE1 0.06 0.07 0.06 -0.04 7.75 7.90 1advA1 GLY 388 H 0.09 -0.17 -0.51 -0.55 8.43 7.29 1advA1 GLY 388 HA2 -0.19 0.20 0.79 -0.51 4.01 4.30 1advA1 GLY 388 HA3 -0.19 -0.05 0.24 -0.51 4.01 3.49 1advA1 HIS 389 H 0.16 0.09 -0.09 -0.55 8.41 8.02 1advA1 HIS 389 HA 0.01 0.04 0.33 -0.75 4.63 4.25 1advA1 HIS 389 HB2 0.05 0.11 0.03 -0.04 3.26 3.41 1advA1 HIS 389 HB3 0.09 -0.05 -0.16 -0.04 3.20 3.04 1advA1 HIS 389 HD2 0.10 0.08 -0.19 -0.04 6.97 6.93 1advA1 HIS 389 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 1advA1 LEU 390 H 0.30 0.05 -0.12 -0.55 8.37 8.06 1advA1 LEU 390 HA 0.25 0.16 0.83 -0.75 4.35 4.84 1advA1 LEU 390 HB2 0.37 0.04 -0.02 -0.04 1.64 1.99 1advA1 LEU 390 HB3 0.46 0.00 0.23 -0.04 1.64 2.29 1advA1 LEU 390 HG 0.33 0.21 -0.20 -0.04 1.64 1.94 1advA1 LEU 390 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 1advA1 LEU 390 HD23 0.75 -0.04 -0.12 -0.04 0.89 1.43 1advA1 LEU 391 H 0.19 0.17 0.07 -0.55 8.37 8.25 1advA1 LEU 391 HA 0.14 0.11 0.61 -0.75 4.35 4.45 1advA1 LEU 391 HB2 0.11 0.01 0.02 -0.04 1.64 1.74 1advA1 LEU 391 HB3 0.15 -0.02 0.05 -0.04 1.64 1.77 1advA1 LEU 391 HG 0.18 0.02 -0.22 -0.04 1.64 1.57 1advA1 LEU 391 HD13 0.15 0.01 -0.10 -0.04 0.93 0.94 1advA1 LEU 391 HD23 0.08 -0.01 -0.16 -0.04 0.89 0.76 1advA1 MET 392 H 0.03 0.40 0.22 -0.55 8.47 8.57 1advA1 MET 392 HA -0.43 0.11 0.60 -0.75 4.52 4.05 1advA1 MET 392 HB2 -0.53 0.10 -0.03 -0.04 2.15 1.64 1advA1 MET 392 HB3 0.07 -0.01 -0.27 -0.04 2.03 1.78 1advA1 MET 392 HG2 0.07 0.20 0.04 -0.04 2.63 2.90 1advA1 MET 392 HG3 -0.19 -0.06 -0.11 -0.04 2.56 2.16 1advA1 MET 392 HE3 -0.92 -0.01 -0.14 -0.04 2.10 0.99 1advA1 PRO 393 HA -0.15 0.18 0.76 -0.51 4.44 4.72 1advA1 PRO 393 HB2 -0.14 0.08 0.03 -0.04 2.28 2.21 1advA1 PRO 393 HB3 0.03 0.00 0.07 -0.04 2.02 2.09 1advA1 PRO 393 HG2 -0.37 0.04 0.00 -0.04 2.03 1.67 1advA1 PRO 393 HG3 0.11 -0.01 -0.01 -0.04 2.03 2.09 1advA1 PRO 393 HD2 -1.82 0.09 0.15 -0.04 3.68 2.07 1advA1 PRO 393 HD3 -0.43 0.09 0.07 -0.04 3.65 3.34 1advA1 LEU 394 H -0.17 0.74 0.36 -0.55 8.37 8.76 1advA1 LEU 394 HA -0.28 0.15 0.80 -0.75 4.35 4.27 1advA1 LEU 394 HB2 -0.13 -0.05 -0.18 -0.04 1.64 1.24 1advA1 LEU 394 HB3 -0.15 0.03 -0.06 -0.04 1.64 1.41 1advA1 LEU 394 HG -0.34 0.02 -0.01 -0.04 1.64 1.27 1advA1 LEU 394 HD13 -0.26 0.00 -0.22 -0.04 0.93 0.41 1advA1 LEU 394 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1advA1 ARG 395 H -0.20 0.24 0.06 -0.55 8.46 8.01 1advA1 ARG 395 HA -0.17 0.11 0.79 -0.75 4.34 4.31 1advA1 ARG 395 HB2 -0.08 0.19 -0.09 -0.04 1.90 1.88 1advA1 ARG 395 HB3 -0.08 0.11 -0.06 -0.04 1.80 1.73 1advA1 ARG 395 HG2 -0.10 -0.13 0.02 -0.04 1.67 1.43 1advA1 ARG 395 HG3 -0.08 -0.04 0.05 -0.04 1.67 1.56 1advA1 ARG 395 HD2 -0.02 0.08 0.11 -0.04 3.22 3.35 1advA1 ARG 395 HD3 -0.04 0.03 0.01 -0.04 3.22 3.18 1advA1 CYS 396 H -0.24 0.09 0.00 -0.55 8.50 7.80 1advA1 CYS 396 HA -1.11 0.21 0.57 -0.75 4.58 3.50 1advA1 CYS 396 HB2 -0.39 -0.11 0.08 -0.04 2.97 2.51 1advA1 CYS 396 HB3 -0.55 0.21 0.03 -0.04 2.97 2.62 1advA1 GLU 397 H 0.10 0.07 0.03 -0.55 8.60 8.26 1advA1 GLU 397 HA 0.05 0.15 0.15 -0.75 4.29 3.89 1advA1 GLU 397 HB2 0.07 -0.10 -0.01 -0.04 2.09 2.01 1advA1 GLU 397 HB3 0.05 0.08 0.03 -0.04 1.99 2.12 1advA1 GLU 397 HG2 0.39 -0.07 0.01 -0.04 2.34 2.63 1advA1 GLU 397 HG3 0.13 -0.03 -0.05 -0.04 2.34 2.35 1advA1 CYS 398 H -0.10 -0.14 -0.66 -0.55 8.50 7.04 1advA1 CYS 398 HA -0.11 0.11 0.33 -0.75 4.58 4.16 1advA1 CYS 398 HB2 -0.28 -0.09 -0.11 -0.04 2.97 2.45 1advA1 CYS 398 HB3 -0.48 0.14 -0.22 -0.04 2.97 2.37 1advA1 ASN 399 H -0.05 0.03 -0.24 -0.55 8.53 7.73 1advA1 ASN 399 HA 0.09 0.25 0.86 -0.75 4.76 5.20 1advA1 ASN 399 HB2 0.11 0.04 0.15 -0.04 2.88 3.14 1advA1 ASN 399 HB3 0.51 0.00 -0.05 -0.04 2.79 3.22 1advA1 ASN 399 HD21 -0.04 0.17 0.22 -0.04 7.03 7.33 1advA1 ASN 399 HD22 0.00 0.01 0.12 -0.04 7.74 7.83 1advA1 SER 400 H 0.00 0.36 -0.58 -0.55 8.46 7.70 1advA1 SER 400 HA 0.01 0.22 0.54 -0.75 4.49 4.50 1advA1 SER 400 HB2 0.01 0.05 -0.12 -0.04 3.95 3.85 1advA1 SER 400 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 1advA1 PRO 406 HA -0.09 -0.03 0.22 -0.51 4.44 4.04 1advA1 PRO 406 HB2 -0.04 -0.05 -0.08 -0.04 2.28 2.06 1advA1 PRO 406 HB3 -0.11 0.02 0.05 -0.04 2.02 1.94 1advA1 PRO 406 HG2 -0.03 -0.04 0.01 -0.04 2.03 1.93 1advA1 PRO 406 HG3 -0.05 -0.00 0.05 -0.04 2.03 1.98 1advA1 PRO 406 HD2 0.00 -0.03 0.06 -0.04 3.68 3.67 1advA1 PRO 406 HD3 -0.01 -0.02 0.05 -0.04 3.65 3.63 1advA1 PHE 407 H -0.42 0.31 0.14 -0.55 8.34 7.81 1advA1 PHE 407 HA -0.05 0.06 0.59 -0.75 4.62 4.47 1advA1 PHE 407 HB2 -0.06 0.00 0.12 -0.04 3.15 3.17 1advA1 PHE 407 HB3 -0.05 0.06 -0.12 -0.04 3.06 2.92 1advA1 PHE 407 HD2 -0.08 0.20 -0.26 -0.04 7.28 7.11 1advA1 PHE 407 HE2 -0.09 0.08 -0.13 -0.04 7.38 7.20 1advA1 PHE 407 HZ -0.10 -0.08 -0.12 -0.04 7.32 6.98 1advA1 LEU 408 H 0.11 0.06 0.09 -0.55 8.37 8.08 1advA1 LEU 408 HA -0.12 0.12 0.54 -0.75 4.35 4.13 1advA1 LEU 408 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 1advA1 LEU 408 HB3 -0.03 0.03 0.02 -0.04 1.64 1.62 1advA1 LEU 408 HG -0.01 0.06 -0.27 -0.04 1.64 1.39 1advA1 LEU 408 HD13 -0.03 -0.03 -0.53 -0.04 0.93 0.29 1advA1 LEU 408 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.74 1advA1 GLY 409 H -0.33 0.53 0.26 -0.55 8.43 8.34 1advA1 GLY 409 HA2 -1.07 -0.04 0.30 -0.51 4.01 2.70 1advA1 GLY 409 HA3 -0.25 0.08 0.60 -0.51 4.01 3.93 1advA1 ARG 410 H -0.20 0.09 0.07 -0.55 8.46 7.87 1advA1 ARG 410 HA -0.15 0.03 0.44 -0.75 4.34 3.91 1advA1 ARG 410 HB2 -0.04 0.05 0.05 -0.04 1.90 1.92 1advA1 ARG 410 HB3 -0.04 0.08 -0.04 -0.04 1.80 1.76 1advA1 ARG 410 HG2 -0.05 0.05 0.15 -0.04 1.67 1.78 1advA1 ARG 410 HG3 -0.05 -0.15 0.08 -0.04 1.67 1.51 1advA1 ARG 410 HD2 -0.04 0.11 0.08 -0.04 3.22 3.32 1advA1 ARG 410 HD3 -0.10 0.17 0.18 -0.04 3.22 3.43 1advA1 GLN 411 H -0.07 0.17 0.10 -0.55 8.47 8.13 1advA1 GLN 411 HA -0.18 0.18 0.82 -0.75 4.36 4.43 1advA1 GLN 411 HB2 -0.10 0.08 -0.11 -0.04 2.15 1.98 1advA1 GLN 411 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.93 1advA1 GLN 411 HG2 -0.20 0.13 0.05 -0.04 2.40 2.34 1advA1 GLN 411 HG3 -0.29 -0.09 0.09 -0.04 2.39 2.06 1advA1 GLN 411 HE21 -0.91 0.40 0.05 -0.04 6.97 6.47 1advA1 GLN 411 HE22 -0.70 -0.14 0.04 -0.04 7.69 6.84 1advA1 LEU 412 H -0.07 0.12 0.04 -0.55 8.37 7.91 1advA1 LEU 412 HA -0.15 0.35 0.76 -0.75 4.35 4.56 1advA1 LEU 412 HB2 -0.17 -0.03 -0.00 -0.04 1.64 1.39 1advA1 LEU 412 HB3 -0.25 0.09 0.08 -0.04 1.64 1.52 1advA1 LEU 412 HG -0.19 -0.07 -0.17 -0.04 1.64 1.16 1advA1 LEU 412 HD13 -0.40 -0.03 -0.02 -0.04 0.93 0.44 1advA1 LEU 412 HD23 -0.48 0.04 0.05 -0.04 0.89 0.46 1advA1 PRO 413 HA -0.13 -0.09 -0.07 -0.51 4.44 3.64 1advA1 PRO 413 HB2 -0.16 0.03 -0.14 -0.04 2.28 1.97 1advA1 PRO 413 HB3 -0.26 0.26 -0.07 -0.04 2.02 1.90 1advA1 PRO 413 HG2 -0.42 0.03 -0.45 -0.04 2.03 1.15 1advA1 PRO 413 HG3 -0.48 -0.19 -0.34 -0.04 2.03 0.98 1advA1 PRO 413 HD2 -0.26 0.31 -0.11 -0.04 3.68 3.58 1advA1 PRO 413 HD3 -0.22 0.26 -0.45 -0.04 3.65 3.19 1advA1 LYS 414 H 0.01 0.39 -0.11 -0.55 8.42 8.16 1advA1 LYS 414 HA 0.02 0.11 0.62 -0.75 4.32 4.32 1advA1 LYS 414 HB2 0.03 0.29 0.21 -0.04 1.87 2.36 1advA1 LYS 414 HB3 0.06 -0.19 0.14 -0.04 1.79 1.76 1advA1 LYS 414 HG2 0.07 0.00 -0.20 -0.04 1.46 1.29 1advA1 LYS 414 HG3 0.04 0.05 0.10 -0.04 1.46 1.61 1advA1 LYS 414 HD2 0.07 0.05 0.04 -0.04 1.69 1.81 1advA1 LYS 414 HD3 0.09 -0.09 -0.02 -0.04 1.68 1.62 1advA1 LYS 414 HE2 0.12 0.02 -0.06 -0.04 2.99 3.04 1advA1 LYS 414 HE3 0.12 0.02 0.02 -0.04 2.99 3.11 1advA1 LEU 415 H 0.07 0.18 0.21 -0.55 8.37 8.28 1advA1 LEU 415 HA 0.02 0.20 0.81 -0.75 4.35 4.62 1advA1 LEU 415 HB2 0.30 0.07 0.03 -0.04 1.64 2.00 1advA1 LEU 415 HB3 0.17 -0.05 0.21 -0.04 1.64 1.92 1advA1 LEU 415 HG -0.14 -0.02 -0.08 -0.04 1.64 1.36 1advA1 LEU 415 HD13 0.51 -0.00 -0.05 -0.04 0.93 1.35 1advA1 LEU 415 HD23 0.30 -0.02 -0.21 -0.04 0.89 0.93 1advA1 THR 416 H -0.19 0.90 0.39 -0.55 8.28 8.83 1advA1 THR 416 HA 0.16 0.22 1.09 -0.75 4.39 5.10 1advA1 THR 416 HB -0.09 -0.04 0.07 -0.04 4.32 4.22 1advA1 THR 416 HG23 0.27 0.02 -0.00 -0.04 1.22 1.48 1advA1 PRO 417 HA -0.16 0.28 0.80 -0.51 4.44 4.85 1advA1 PRO 417 HB2 -0.04 0.01 -0.17 -0.04 2.28 2.03 1advA1 PRO 417 HB3 -0.15 0.03 -0.02 -0.04 2.02 1.84 1advA1 PRO 417 HG2 0.08 -0.01 0.15 -0.04 2.03 2.20 1advA1 PRO 417 HG3 -0.10 -0.03 0.07 -0.04 2.03 1.92 1advA1 PRO 417 HD2 0.27 0.11 0.33 -0.04 3.68 4.35 1advA1 PRO 417 HD3 0.23 0.16 0.11 -0.04 3.65 4.11 1advA1 PHE 418 H -0.01 0.62 0.44 -0.55 8.34 8.84 1advA1 PHE 418 HA -0.16 0.14 0.87 -0.75 4.62 4.71 1advA1 PHE 418 HB2 -0.32 0.01 0.09 -0.04 3.15 2.89 1advA1 PHE 418 HB3 -0.64 0.02 0.06 -0.04 3.06 2.46 1advA1 PHE 418 HD2 -1.01 0.11 -0.40 -0.04 7.28 5.94 1advA1 PHE 418 HE2 -0.17 -0.03 -0.08 -0.04 7.38 7.07 1advA1 PHE 418 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1advA1 ALA 419 H 0.01 0.14 0.19 -0.55 8.40 8.19 1advA1 ALA 419 HA 0.09 0.29 1.04 -0.75 4.34 5.01 1advA1 ALA 419 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1advA1 LEU 420 H 0.08 0.63 -0.02 -0.55 8.37 8.52 1advA1 LEU 420 HA 0.14 0.14 0.91 -0.75 4.35 4.78 1advA1 LEU 420 HB2 0.05 0.08 0.19 -0.04 1.64 1.92 1advA1 LEU 420 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 1advA1 LEU 420 HG 0.11 0.01 -0.34 -0.04 1.64 1.37 1advA1 LEU 420 HD13 0.02 0.06 -0.04 -0.04 0.93 0.93 1advA1 LEU 420 HD23 0.21 0.01 -0.33 -0.04 0.89 0.74 1advA1 SER 421 H 0.06 0.24 -0.05 -0.55 8.46 8.17 1advA1 SER 421 HA 0.03 0.12 0.37 -0.75 4.49 4.25 1advA1 SER 421 HB2 0.02 -0.01 0.06 -0.04 3.95 3.98 1advA1 SER 421 HB3 0.02 0.05 0.05 -0.04 3.93 4.00 1advA1 ASN 422 H 0.02 0.08 -0.17 -0.55 8.53 7.92 1advA1 ASN 422 HA 0.00 0.11 0.45 -0.75 4.76 4.57 1advA1 ASN 422 HB2 -0.00 0.03 0.06 -0.04 2.88 2.92 1advA1 ASN 422 HB3 0.00 -0.01 0.06 -0.04 2.79 2.81 1advA1 ASN 422 HD21 -0.03 0.03 -0.09 -0.04 7.03 6.90 1advA1 ASN 422 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 1advA1 ALA 423 H 0.01 0.18 -0.36 -0.55 8.40 7.69 1advA1 ALA 423 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1advA1 ALA 423 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.39 1advA1 GLU 424 H 0.01 0.19 -0.25 -0.55 8.60 8.00 1advA1 GLU 424 HA 0.00 0.08 0.28 -0.75 4.29 3.90 1advA1 GLU 424 HB2 0.01 -0.07 0.15 -0.04 2.09 2.14 1advA1 GLU 424 HB3 0.01 0.25 0.11 -0.04 1.99 2.31 1advA1 GLU 424 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1advA1 GLU 424 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 1advA1 ASP 425 H -0.00 0.10 -0.83 -0.55 8.40 7.12 1advA1 ASP 425 HA -0.00 0.20 1.00 -0.75 4.63 5.08 1advA1 ASP 425 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.64 1advA1 ASP 425 HB3 0.00 0.00 -0.03 -0.04 2.70 2.63 1advA1 LEU 426 H -0.01 0.16 0.07 -0.55 8.37 8.05 1advA1 LEU 426 HA -0.01 0.00 0.21 -0.75 4.35 3.80 1advA1 LEU 426 HB2 -0.02 0.12 -0.10 -0.04 1.64 1.60 1advA1 LEU 426 HB3 -0.02 0.17 0.26 -0.04 1.64 2.00 1advA1 LEU 426 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 1advA1 LEU 426 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1advA1 LEU 426 HD23 -0.04 -0.00 0.02 -0.04 0.89 0.83 1advA1 ASP 433 HA -0.03 -0.04 0.25 -0.75 4.63 4.05 1advA1 ASP 433 HB2 -0.02 0.08 0.07 -0.04 2.71 2.80 1advA1 ASP 433 HB3 -0.03 -0.03 0.14 -0.04 2.70 2.75 1advA1 LYS 434 H -0.04 0.19 0.12 -0.55 8.42 8.14 1advA1 LYS 434 HA -0.00 0.11 0.37 -0.75 4.32 4.04 1advA1 LYS 434 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 1advA1 LYS 434 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1advA1 LYS 434 HG2 0.01 0.02 0.04 -0.04 1.46 1.48 1advA1 LYS 434 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.50 1advA1 LYS 434 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1advA1 LYS 434 HD3 -0.01 0.07 0.06 -0.04 1.68 1.76 1advA1 LYS 434 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1advA1 LYS 434 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1advA1 SER 435 H -0.10 0.14 -0.12 -0.55 8.46 7.83 1advA1 SER 435 HA -0.09 0.13 0.45 -0.75 4.49 4.22 1advA1 SER 435 HB2 -0.78 0.03 0.09 -0.04 3.95 3.24 1advA1 SER 435 HB3 -0.34 0.04 0.05 -0.04 3.93 3.64 1advA1 VAL 436 H -0.03 0.23 -0.37 -0.55 8.24 7.52 1advA1 VAL 436 HA 0.04 0.07 0.56 -0.75 4.13 4.04 1advA1 VAL 436 HB -0.03 0.21 0.11 -0.04 2.12 2.38 1advA1 VAL 436 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.88 1advA1 VAL 436 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 1advA1 LEU 437 H -0.04 0.34 -0.24 -0.55 8.37 7.88 1advA1 LEU 437 HA -0.22 0.08 0.46 -0.75 4.35 3.90 1advA1 LEU 437 HB2 -0.05 0.14 0.14 -0.04 1.64 1.83 1advA1 LEU 437 HB3 -0.32 -0.04 -0.00 -0.04 1.64 1.24 1advA1 LEU 437 HG -0.07 0.08 -0.07 -0.04 1.64 1.54 1advA1 LEU 437 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 1advA1 LEU 437 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.55 1advA1 ALA 438 H 0.03 0.22 -0.50 -0.55 8.40 7.59 1advA1 ALA 438 HA 0.17 0.05 0.41 -0.75 4.34 4.21 1advA1 ALA 438 HB3 0.22 0.07 0.06 -0.04 1.41 1.71 1advA1 SER 439 H 0.05 0.25 -0.28 -0.55 8.46 7.94 1advA1 SER 439 HA 0.06 0.23 0.39 -0.75 4.49 4.41 1advA1 SER 439 HB2 0.00 0.11 -0.03 -0.04 3.95 3.99 1advA1 SER 439 HB3 0.01 -0.09 0.03 -0.04 3.93 3.85 1advA1 VAL 440 H -0.13 0.11 -0.60 -0.55 8.24 7.07 1advA1 VAL 440 HA -0.07 0.05 0.42 -0.75 4.13 3.78 1advA1 VAL 440 HB -0.43 0.07 0.12 -0.04 2.12 1.84 1advA1 VAL 440 HG13 -0.10 0.03 -0.17 -0.04 0.97 0.69 1advA1 VAL 440 HG23 -0.10 0.05 0.00 -0.04 0.95 0.86 1advA1 HIS 441 H -0.36 0.66 -0.01 -0.55 8.41 8.15 1advA1 HIS 441 HA -0.19 0.03 0.42 -0.75 4.63 4.13 1advA1 HIS 441 HB2 -0.49 0.06 0.04 -0.04 3.26 2.84 1advA1 HIS 441 HB3 -0.55 -0.08 0.04 -0.04 3.20 2.56 1advA1 HIS 441 HD2 -0.02 -0.04 -0.11 -0.04 6.97 6.75 1advA1 HIS 441 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.61 1advA1 HIS 442 H -0.05 0.31 -0.59 -0.55 8.41 7.54 1advA1 HIS 442 HA 0.05 0.07 0.61 -0.75 4.63 4.60 1advA1 HIS 442 HB2 0.05 0.01 0.22 -0.04 3.26 3.50 1advA1 HIS 442 HB3 0.04 0.09 0.16 -0.04 3.20 3.45 1advA1 HIS 442 HD2 0.05 -0.03 0.02 -0.04 6.97 6.97 1advA1 HIS 442 HE1 0.10 -0.04 -0.06 -0.04 7.75 7.71 1advA1 PRO 443 HA 0.05 0.26 0.58 -0.51 4.44 4.82 1advA1 PRO 443 HB2 0.04 -0.18 0.20 -0.04 2.28 2.30 1advA1 PRO 443 HB3 0.02 0.15 0.09 -0.04 2.02 2.24 1advA1 PRO 443 HG2 0.04 -0.09 -0.01 -0.04 2.03 1.93 1advA1 PRO 443 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1advA1 PRO 443 HD2 0.07 0.07 -0.02 -0.04 3.68 3.76 1advA1 PRO 443 HD3 0.02 0.38 -0.28 -0.04 3.65 3.72 1advA1 ALA 444 H 0.07 0.77 -0.03 -0.55 8.40 8.66 1advA1 ALA 444 HA 0.07 0.15 0.89 -0.75 4.34 4.70 1advA1 ALA 444 HB3 0.01 -0.03 -0.26 -0.04 1.41 1.09 1advA1 LEU 445 H 0.03 0.67 0.38 -0.55 8.37 8.90 1advA1 LEU 445 HA -0.08 0.17 0.99 -0.75 4.35 4.67 1advA1 LEU 445 HB2 0.21 -0.03 -0.11 -0.04 1.64 1.66 1advA1 LEU 445 HB3 0.06 0.01 -0.12 -0.04 1.64 1.55 1advA1 LEU 445 HG -0.08 -0.03 0.08 -0.04 1.64 1.57 1advA1 LEU 445 HD13 0.00 0.09 -0.09 -0.04 0.93 0.89 1advA1 LEU 445 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 1advA1 ILE 446 H -0.25 0.18 0.23 -0.55 8.25 7.86 1advA1 ILE 446 HA -0.39 0.10 0.50 -0.75 4.18 3.64 1advA1 ILE 446 HB -0.40 -0.10 0.24 -0.04 1.89 1.58 1advA1 ILE 446 HG12 -0.47 0.01 -0.07 -0.04 1.49 0.92 1advA1 ILE 446 HG13 -0.65 0.05 -0.03 -0.04 1.21 0.54 1advA1 ILE 446 HG23 -0.67 0.02 -0.13 -0.04 0.93 0.11 1advA1 ILE 446 HD13 -0.98 0.01 -0.14 -0.04 0.88 -0.26 1advA1 VAL 447 H -0.53 0.62 0.38 -0.55 8.24 8.16 1advA1 VAL 447 HA -0.42 0.10 1.09 -0.75 4.13 4.15 1advA1 VAL 447 HB -1.21 0.07 0.15 -0.04 2.12 1.08 1advA1 VAL 447 HG13 -0.27 -0.00 -0.18 -0.04 0.97 0.48 1advA1 VAL 447 HG23 -0.67 0.01 -0.15 -0.04 0.95 0.10 1advA1 PHE 448 H -0.06 0.67 0.35 -0.55 8.34 8.74 1advA1 PHE 448 HA 0.00 0.57 1.04 -0.75 4.62 5.47 1advA1 PHE 448 HB2 0.21 -0.08 0.16 -0.04 3.15 3.40 1advA1 PHE 448 HB3 0.09 0.06 -0.05 -0.04 3.06 3.12 1advA1 PHE 448 HD2 0.03 0.08 -0.16 -0.04 7.28 7.19 1advA1 PHE 448 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1advA1 PHE 448 HZ 0.06 0.04 -0.00 -0.04 7.32 7.38 1advA1 GLN 449 H 0.16 0.46 0.20 -0.55 8.47 8.75 1advA1 GLN 449 HA 0.30 0.26 0.71 -0.75 4.36 4.88 1advA1 GLN 449 HB2 0.10 0.08 0.17 -0.04 2.15 2.46 1advA1 GLN 449 HB3 0.12 -0.21 0.30 -0.04 2.02 2.19 1advA1 GLN 449 HG2 0.14 -0.02 0.04 -0.04 2.40 2.51 1advA1 GLN 449 HG3 0.10 -0.02 -0.27 -0.04 2.39 2.16 1advA1 GLN 449 HE21 0.33 -0.00 -0.04 -0.04 6.97 7.22 1advA1 GLN 449 HE22 0.24 -0.04 -0.03 -0.04 7.69 7.83 1advA1 CYS 450 H 0.09 0.15 0.19 -0.55 8.50 8.38 1advA1 CYS 450 HA -0.10 -0.03 0.49 -0.75 4.58 4.19 1advA1 CYS 450 HB2 0.03 0.14 0.23 -0.04 2.97 3.33 1advA1 CYS 450 HB3 0.01 0.07 0.05 -0.04 2.97 3.07 1advA1 CYS 451 H -0.11 0.01 -0.02 -0.55 8.50 7.84 1advA1 CYS 451 HA -0.04 0.34 0.30 -0.75 4.58 4.43 1advA1 CYS 451 HB2 0.01 -0.10 -0.03 -0.04 2.97 2.82 1advA1 CYS 451 HB3 0.12 0.21 -0.31 -0.04 2.97 2.95 1advA1 ASN 452 H -0.07 0.04 -0.19 -0.55 8.53 7.76 1advA1 ASN 452 HA 0.02 0.24 0.87 -0.75 4.76 5.13 1advA1 ASN 452 HB2 -0.03 0.12 0.04 -0.04 2.88 2.96 1advA1 ASN 452 HB3 0.01 0.01 0.09 -0.04 2.79 2.87 1advA1 ASN 452 HD21 0.06 0.15 -0.01 -0.04 7.03 7.19 1advA1 ASN 452 HD22 0.21 -0.05 -0.08 -0.04 7.74 7.78 1advA1 PRO 453 HA 0.01 0.01 0.31 -0.51 4.44 4.26 1advA1 PRO 453 HB2 0.05 0.06 0.07 -0.04 2.28 2.42 1advA1 PRO 453 HB3 0.05 0.02 0.11 -0.04 2.02 2.15 1advA1 PRO 453 HG2 0.06 0.07 0.05 -0.04 2.03 2.17 1advA1 PRO 453 HG3 0.04 -0.22 0.04 -0.04 2.03 1.85 1advA1 PRO 453 HD2 0.04 0.12 0.06 -0.04 3.68 3.86 1advA1 PRO 453 HD3 0.02 0.41 -0.79 -0.04 3.65 3.24 1advA1 PRO 465 HA -0.12 -0.11 0.28 -0.51 4.44 3.98 1advA1 PRO 465 HB2 -0.55 -0.01 -0.01 -0.04 2.28 1.68 1advA1 PRO 465 HB3 -0.30 -0.02 -0.02 -0.04 2.02 1.63 1advA1 PRO 465 HG2 -0.08 0.05 0.03 -0.04 2.03 1.99 1advA1 PRO 465 HG3 -0.08 -0.01 0.05 -0.04 2.03 1.95 1advA1 PRO 465 HD2 -0.04 -0.01 0.10 -0.04 3.68 3.69 1advA1 PRO 465 HD3 -0.03 -0.02 0.07 -0.04 3.65 3.63 1advA1 ASN 466 H -0.10 0.35 0.22 -0.55 8.53 8.45 1advA1 ASN 466 HA -0.12 -0.01 0.43 -0.75 4.76 4.32 1advA1 ASN 466 HB2 -0.02 -0.14 0.17 -0.04 2.88 2.84 1advA1 ASN 466 HB3 -0.05 0.47 0.69 -0.04 2.79 3.86 1advA1 ASN 466 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 1advA1 ASN 466 HD22 -0.00 -0.05 -0.11 -0.04 7.74 7.54 1advA1 CYS 467 H -0.02 0.19 0.19 -0.55 8.50 8.31 1advA1 CYS 467 HA 0.01 0.25 0.75 -0.75 4.58 4.83 1advA1 CYS 467 HB2 0.05 0.01 0.06 -0.04 2.97 3.05 1advA1 CYS 467 HB3 -0.02 0.17 -0.24 -0.04 2.97 2.84 1advA1 ASP 468 H 0.05 0.20 0.08 -0.55 8.40 8.18 1advA1 ASP 468 HA 0.07 0.21 0.63 -0.75 4.63 4.79 1advA1 ASP 468 HB2 0.04 -0.01 0.14 -0.04 2.71 2.85 1advA1 ASP 468 HB3 0.05 0.01 0.18 -0.04 2.70 2.90 1advA1 PHE 469 H 0.21 0.14 -0.63 -0.55 8.34 7.51 1advA1 PHE 469 HA 0.03 0.04 0.51 -0.75 4.62 4.44 1advA1 PHE 469 HB2 0.00 -0.21 -0.01 -0.04 3.15 2.89 1advA1 PHE 469 HB3 0.02 0.02 -0.25 -0.04 3.06 2.81 1advA1 PHE 469 HD2 0.03 -0.03 -0.26 -0.04 7.28 6.97 1advA1 PHE 469 HE2 0.02 0.07 -0.07 -0.04 7.38 7.36 1advA1 PHE 469 HZ -0.05 0.06 -0.04 -0.04 7.32 7.25 1advA1 LYS 470 H -0.33 0.12 0.13 -0.55 8.42 7.79 1advA1 LYS 470 HA 0.17 0.45 0.63 -0.75 4.32 4.82 1advA1 LYS 470 HB2 0.11 0.15 -0.12 -0.04 1.87 1.97 1advA1 LYS 470 HB3 0.06 -0.16 -0.07 -0.04 1.79 1.57 1advA1 LYS 470 HG2 0.11 -0.03 -0.45 -0.04 1.46 1.06 1advA1 LYS 470 HG3 0.09 0.09 -0.06 -0.04 1.46 1.54 1advA1 LYS 470 HD2 0.15 0.03 -0.07 -0.04 1.69 1.76 1advA1 LYS 470 HD3 0.14 -0.08 -0.17 -0.04 1.68 1.53 1advA1 LYS 470 HE2 0.31 -0.14 -0.16 -0.04 2.99 2.96 1advA1 LYS 470 HE3 0.24 0.08 -0.09 -0.04 2.99 3.18 1advA1 ILE 471 H 0.13 0.63 0.31 -0.55 8.25 8.78 1advA1 ILE 471 HA 0.06 -0.03 0.71 -0.75 4.18 4.17 1advA1 ILE 471 HB -0.10 -0.02 -0.09 -0.04 1.89 1.64 1advA1 ILE 471 HG12 0.16 0.13 -0.20 -0.04 1.49 1.54 1advA1 ILE 471 HG13 0.14 -0.10 0.03 -0.04 1.21 1.24 1advA1 ILE 471 HG23 0.23 0.01 -0.03 -0.04 0.93 1.10 1advA1 ILE 471 HD13 0.08 0.00 -0.17 -0.04 0.88 0.75 1advA1 SER 472 H 0.06 0.09 0.12 -0.55 8.46 8.19 1advA1 SER 472 HA -0.14 0.18 1.03 -0.75 4.49 4.80 1advA1 SER 472 HB2 -0.05 0.03 0.14 -0.04 3.95 4.03 1advA1 SER 472 HB3 0.07 0.14 0.19 -0.04 3.93 4.29 1advA1 ALA 473 H -0.23 0.73 0.35 -0.55 8.40 8.70 1advA1 ALA 473 HA 0.25 0.07 0.39 -0.75 4.34 4.29 1advA1 ALA 473 HB3 -0.07 0.01 0.19 -0.04 1.41 1.50 1advA1 PRO 474 HA -0.29 0.09 0.45 -0.51 4.44 4.18 1advA1 PRO 474 HB2 -0.86 0.06 -0.01 -0.04 2.28 1.43 1advA1 PRO 474 HB3 -1.11 0.07 0.11 -0.04 2.02 1.06 1advA1 PRO 474 HG2 -0.20 -0.05 0.02 -0.04 2.03 1.77 1advA1 PRO 474 HG3 -0.29 0.10 0.05 -0.04 2.03 1.86 1advA1 PRO 474 HD2 -0.15 0.06 -0.01 -0.04 3.68 3.53 1advA1 PRO 474 HD3 -0.23 0.13 0.20 -0.04 3.65 3.71 1advA1 ASP 475 H -0.04 0.21 -0.26 -0.55 8.40 7.76 1advA1 ASP 475 HA 0.14 0.07 0.44 -0.75 4.63 4.53 1advA1 ASP 475 HB2 0.09 0.09 0.13 -0.04 2.71 2.98 1advA1 ASP 475 HB3 0.27 -0.01 -0.01 -0.04 2.70 2.91 1advA1 LEU 476 H 0.12 0.49 -0.23 -0.55 8.37 8.20 1advA1 LEU 476 HA 0.14 -0.01 0.35 -0.75 4.35 4.08 1advA1 LEU 476 HB2 0.21 0.09 0.03 -0.04 1.64 1.93 1advA1 LEU 476 HB3 0.19 0.10 -0.02 -0.04 1.64 1.87 1advA1 LEU 476 HG 0.19 -0.03 -0.07 -0.04 1.64 1.68 1advA1 LEU 476 HD13 0.15 -0.00 -0.21 -0.04 0.93 0.83 1advA1 LEU 476 HD23 0.28 -0.01 -0.05 -0.04 0.89 1.06 1advA1 LEU 477 H 0.10 0.41 -0.21 -0.55 8.37 8.13 1advA1 LEU 477 HA 0.05 0.03 0.46 -0.75 4.35 4.14 1advA1 LEU 477 HB2 0.13 0.04 0.16 -0.04 1.64 1.93 1advA1 LEU 477 HB3 0.26 0.08 0.07 -0.04 1.64 2.00 1advA1 LEU 477 HG 0.18 -0.01 0.01 -0.04 1.64 1.78 1advA1 LEU 477 HD13 0.43 0.00 -0.05 -0.04 0.93 1.27 1advA1 LEU 477 HD23 0.15 -0.01 0.01 -0.04 0.89 0.99 1advA1 ASN 478 H 0.17 0.48 -0.11 -0.55 8.53 8.52 1advA1 ASN 478 HA 0.15 0.01 0.36 -0.75 4.76 4.53 1advA1 ASN 478 HB2 0.27 0.08 0.15 -0.04 2.88 3.34 1advA1 ASN 478 HB3 0.25 -0.03 0.02 -0.04 2.79 2.98 1advA1 ASN 478 HD21 0.36 -0.03 -0.07 -0.04 7.03 7.25 1advA1 ASN 478 HD22 0.16 -0.07 -0.08 -0.04 7.74 7.71 1advA1 ALA 479 H 0.07 0.33 -0.52 -0.55 8.40 7.72 1advA1 ALA 479 HA -0.23 0.02 0.44 -0.75 4.34 3.81 1advA1 ALA 479 HB3 -0.23 0.04 0.03 -0.04 1.41 1.21 1advA1 LEU 480 H -0.22 0.41 -0.12 -0.55 8.37 7.90 1advA1 LEU 480 HA -0.71 -0.00 0.33 -0.75 4.35 3.21 1advA1 LEU 480 HB2 -0.64 0.06 0.18 -0.04 1.64 1.21 1advA1 LEU 480 HB3 -0.22 0.10 0.12 -0.04 1.64 1.61 1advA1 LEU 480 HG -0.99 -0.04 0.01 -0.04 1.64 0.58 1advA1 LEU 480 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 1advA1 LEU 480 HD23 -0.17 -0.00 -0.02 -0.04 0.89 0.66 1advA1 VAL 481 H -0.03 0.53 -0.23 -0.55 8.24 7.96 1advA1 VAL 481 HA 0.01 0.02 0.36 -0.75 4.13 3.76 1advA1 VAL 481 HB 0.07 0.04 0.13 -0.04 2.12 2.32 1advA1 VAL 481 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1advA1 VAL 481 HG23 0.10 0.09 -0.02 -0.04 0.95 1.08 1advA1 MET 482 H 0.06 0.76 -0.00 -0.55 8.47 8.74 1advA1 MET 482 HA 0.12 -0.03 0.37 -0.75 4.52 4.23 1advA1 MET 482 HB2 0.14 0.07 0.15 -0.04 2.15 2.47 1advA1 MET 482 HB3 0.30 -0.04 0.01 -0.04 2.03 2.25 1advA1 MET 482 HG2 0.12 -0.05 0.04 -0.04 2.63 2.70 1advA1 MET 482 HG3 0.16 0.12 0.12 -0.04 2.56 2.91 1advA1 MET 482 HE3 -0.27 -0.00 -0.02 -0.04 2.10 1.77 1advA1 VAL 483 H -0.06 0.58 -0.37 -0.55 8.24 7.84 1advA1 VAL 483 HA -0.23 -0.03 0.34 -0.75 4.13 3.46 1advA1 VAL 483 HB -0.00 0.19 0.11 -0.04 2.12 2.37 1advA1 VAL 483 HG13 0.05 -0.03 -0.29 -0.04 0.97 0.66 1advA1 VAL 483 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1advA1 ARG 484 H -0.10 0.49 -0.09 -0.55 8.46 8.21 1advA1 ARG 484 HA -0.39 -0.01 0.34 -0.75 4.34 3.53 1advA1 ARG 484 HB2 -0.04 0.19 0.24 -0.04 1.90 2.26 1advA1 ARG 484 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 1advA1 ARG 484 HG2 -0.16 -0.04 0.04 -0.04 1.67 1.47 1advA1 ARG 484 HG3 -0.05 0.18 0.08 -0.04 1.67 1.84 1advA1 ARG 484 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 1advA1 ARG 484 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1advA1 SER 485 H -0.02 0.51 -0.12 -0.55 8.46 8.28 1advA1 SER 485 HA 0.06 0.01 0.39 -0.75 4.49 4.20 1advA1 SER 485 HB2 0.20 -0.03 -0.02 -0.04 3.95 4.06 1advA1 SER 485 HB3 0.11 -0.03 0.06 -0.04 3.93 4.02 1advA1 LEU 486 H -0.28 0.67 -0.04 -0.55 8.37 8.17 1advA1 LEU 486 HA -0.36 -0.03 0.36 -0.75 4.35 3.57 1advA1 LEU 486 HB2 -1.91 -0.04 0.07 -0.04 1.64 -0.28 1advA1 LEU 486 HB3 -0.59 0.18 0.19 -0.04 1.64 1.37 1advA1 LEU 486 HG -0.31 0.03 -0.30 -0.04 1.64 1.01 1advA1 LEU 486 HD13 -0.75 -0.02 -0.01 -0.04 0.93 0.10 1advA1 LEU 486 HD23 -0.58 -0.02 -0.09 -0.04 0.89 0.15 1advA1 TRP 487 H 0.01 0.57 -0.32 -0.55 7.97 7.68 1advA1 TRP 487 HA 0.03 -0.02 0.45 -0.75 4.62 4.33 1advA1 TRP 487 HB2 -0.28 -0.03 0.06 -0.04 3.23 2.94 1advA1 TRP 487 HB3 -0.29 0.20 0.15 -0.04 3.23 3.25 1advA1 TRP 487 HD1 -0.07 0.05 -0.49 -0.04 7.22 6.67 1advA1 TRP 487 HE1 -0.28 0.33 -0.01 -0.04 10.20 10.19 1advA1 TRP 487 HE3 -0.16 -0.00 -0.04 -0.04 7.59 7.35 1advA1 TRP 487 HZ2 -2.41 0.00 -0.01 -0.04 7.44 4.99 1advA1 TRP 487 HZ3 -0.24 -0.05 -0.11 -0.04 7.13 6.69 1advA1 TRP 487 HH2 -1.16 -0.01 -0.07 -0.04 7.19 5.91 1advA1 SER 488 H 0.14 0.54 0.01 -0.55 8.46 8.61 1advA1 SER 488 HA 0.19 0.17 0.40 -0.75 4.49 4.49 1advA1 SER 488 HB2 0.08 -0.01 0.13 -0.04 3.95 4.11 1advA1 SER 488 HB3 0.09 -0.05 0.08 -0.04 3.93 4.00 1advA1 GLU 489 H 0.01 0.42 -0.40 -0.55 8.60 8.08 1advA1 GLU 489 HA 0.02 0.02 0.53 -0.75 4.29 4.11 1advA1 GLU 489 HB2 0.06 0.15 0.11 -0.04 2.09 2.37 1advA1 GLU 489 HB3 0.09 -0.09 0.01 -0.04 1.99 1.96 1advA1 GLU 489 HG2 0.14 -0.07 -0.01 -0.04 2.34 2.36 1advA1 GLU 489 HG3 0.16 0.18 -0.08 -0.04 2.34 2.56 1advA1 ASN 490 H -0.23 0.32 -0.20 -0.55 8.53 7.88 1advA1 ASN 490 HA -0.41 0.08 0.72 -0.75 4.76 4.41 1advA1 ASN 490 HB2 -0.69 0.13 0.15 -0.04 2.88 2.43 1advA1 ASN 490 HB3 -1.41 -0.10 0.07 -0.04 2.79 1.30 1advA1 ASN 490 HD21 0.13 -0.10 -0.03 -0.04 7.03 7.00 1advA1 ASN 490 HD22 -0.12 0.40 0.10 -0.04 7.74 8.08 1advA1 PHE 491 H -0.23 0.47 -0.03 -0.55 8.34 7.99 1advA1 PHE 491 HA -0.19 0.06 0.80 -0.75 4.62 4.54 1advA1 PHE 491 HB2 -0.59 0.08 -0.09 -0.04 3.15 2.50 1advA1 PHE 491 HB3 -0.18 -0.12 0.07 -0.04 3.06 2.80 1advA1 PHE 491 HD2 -1.26 0.05 0.03 -0.04 7.28 6.06 1advA1 PHE 491 HE2 -0.71 -0.06 0.00 -0.04 7.38 6.57 1advA1 PHE 491 HZ -0.50 0.02 0.06 -0.04 7.32 6.87 1advA1 THR 492 H 0.15 0.07 0.12 -0.55 8.28 8.06 1advA1 THR 492 HA 0.08 0.13 0.42 -0.75 4.39 4.26 1advA1 THR 492 HB 0.09 -0.01 -0.01 -0.04 4.32 4.34 1advA1 THR 492 HG23 0.05 0.00 0.04 -0.04 1.22 1.27 1advA1 GLU 493 H 0.24 0.08 -0.01 -0.55 8.60 8.37 1advA1 GLU 493 HA 0.14 0.20 0.90 -0.75 4.29 4.78 1advA1 GLU 493 HB2 0.19 -0.05 0.02 -0.04 2.09 2.20 1advA1 GLU 493 HB3 0.13 0.06 -0.13 -0.04 1.99 2.01 1advA1 GLU 493 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.32 1advA1 GLU 493 HG3 0.09 0.06 -0.02 -0.04 2.34 2.43 1advA1 LEU 494 H 0.09 0.13 0.08 -0.55 8.37 8.12 1advA1 LEU 494 HA -0.24 0.19 0.68 -0.75 4.35 4.23 1advA1 LEU 494 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1advA1 LEU 494 HB3 -0.02 -0.07 0.10 -0.04 1.64 1.61 1advA1 LEU 494 HG -0.19 0.19 -0.15 -0.04 1.64 1.44 1advA1 LEU 494 HD13 -0.95 0.01 0.01 -0.04 0.93 -0.04 1advA1 LEU 494 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.70 1advA1 PRO 495 HA 0.01 0.03 0.42 -0.51 4.44 4.39 1advA1 PRO 495 HB2 -0.04 0.10 -0.20 -0.04 2.28 2.11 1advA1 PRO 495 HB3 0.15 0.04 -0.02 -0.04 2.02 2.14 1advA1 PRO 495 HG2 -0.25 -0.03 -0.06 -0.04 2.03 1.65 1advA1 PRO 495 HG3 -0.68 0.08 -0.03 -0.04 2.03 1.36 1advA1 PRO 495 HD2 -1.40 0.05 0.18 -0.04 3.68 2.47 1advA1 PRO 495 HD3 -0.47 0.23 0.14 -0.04 3.65 3.50 1advA1 ARG 496 H -0.02 0.10 0.10 -0.55 8.46 8.09 1advA1 ARG 496 HA -0.03 0.08 0.46 -0.75 4.34 4.09 1advA1 ARG 496 HB2 -0.04 0.01 0.11 -0.04 1.90 1.94 1advA1 ARG 496 HB3 -0.05 -0.03 -0.07 -0.04 1.80 1.61 1advA1 ARG 496 HG2 -0.01 0.03 0.00 -0.04 1.67 1.65 1advA1 ARG 496 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 1advA1 ARG 496 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 1advA1 ARG 496 HD3 -0.02 -0.00 0.00 -0.04 3.22 3.16 1advA1 MET 497 H -0.12 0.24 0.05 -0.55 8.47 8.09 1advA1 MET 497 HA -0.24 0.13 0.74 -0.75 4.52 4.39 1advA1 MET 497 HB2 -1.03 0.11 -0.21 -0.04 2.15 0.98 1advA1 MET 497 HB3 -0.61 -0.01 0.11 -0.04 2.03 1.48 1advA1 MET 497 HG2 -0.39 0.01 -0.11 -0.04 2.63 2.10 1advA1 MET 497 HG3 -0.92 0.02 -0.06 -0.04 2.56 1.56 1advA1 MET 497 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1advA1 VAL 498 H -0.11 0.21 -0.03 -0.55 8.24 7.76 1advA1 VAL 498 HA -0.07 0.14 0.86 -0.75 4.13 4.31 1advA1 VAL 498 HB -0.05 -0.00 0.09 -0.04 2.12 2.11 1advA1 VAL 498 HG13 -0.03 -0.00 -0.23 -0.04 0.97 0.66 1advA1 VAL 498 HG23 -0.05 0.00 -0.12 -0.04 0.95 0.74 1advA1 VAL 499 H -0.04 0.20 0.07 -0.55 8.24 7.92 1advA1 VAL 499 HA -0.00 0.09 0.54 -0.75 4.13 4.00 1advA1 VAL 499 HB 0.03 -0.04 -0.00 -0.04 2.12 2.06 1advA1 VAL 499 HG13 0.08 0.01 -0.25 -0.04 0.97 0.77 1advA1 VAL 499 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1advA1 PRO 500 HA 0.02 0.00 0.43 -0.51 4.44 4.38 1advA1 PRO 500 HB2 0.05 0.05 -0.06 -0.04 2.28 2.27 1advA1 PRO 500 HB3 0.01 0.03 0.11 -0.04 2.02 2.12 1advA1 PRO 500 HG2 0.03 0.07 0.27 -0.04 2.03 2.36 1advA1 PRO 500 HG3 -0.00 -0.01 0.12 -0.04 2.03 2.09 1advA1 PRO 500 HD2 0.00 0.05 0.29 -0.04 3.68 3.98 1advA1 PRO 500 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 1advA1 GLU 501 H 0.05 0.13 0.17 -0.55 8.60 8.40 1advA1 GLU 501 HA 0.17 0.00 0.71 -0.75 4.29 4.42 1advA1 GLU 501 HB2 0.06 -0.02 0.16 -0.04 2.09 2.25 1advA1 GLU 501 HB3 0.11 0.01 0.03 -0.04 1.99 2.10 1advA1 GLU 501 HG2 0.29 0.13 0.10 -0.04 2.34 2.83 1advA1 GLU 501 HG3 0.14 -0.04 0.09 -0.04 2.34 2.49 1advA1 PHE 502 H 0.38 0.40 0.07 -0.55 8.34 8.64 1advA1 PHE 502 HA 0.09 0.01 0.27 -0.75 4.62 4.24 1advA1 PHE 502 HB2 0.14 -0.03 -0.25 -0.04 3.15 2.96 1advA1 PHE 502 HB3 0.30 -0.04 -0.09 -0.04 3.06 3.19 1advA1 PHE 502 HD2 0.10 -0.03 -0.14 -0.04 7.28 7.17 1advA1 PHE 502 HE2 -0.11 0.06 -0.07 -0.04 7.38 7.22 1advA1 PHE 502 HZ 0.34 -0.04 -0.09 -0.04 7.32 7.48 1advA1 LYS 503 H -0.18 0.19 0.14 -0.55 8.42 8.02 1advA1 LYS 503 HA -0.18 0.13 0.87 -0.75 4.32 4.40 1advA1 LYS 503 HB2 -0.06 0.00 0.07 -0.04 1.87 1.84 1advA1 LYS 503 HB3 -0.04 0.06 -0.00 -0.04 1.79 1.76 1advA1 LYS 503 HG2 -0.07 -0.03 0.08 -0.04 1.46 1.39 1advA1 LYS 503 HG3 -0.15 0.05 -0.15 -0.04 1.46 1.16 1advA1 LYS 503 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.59 1advA1 LYS 503 HD3 -0.03 0.00 0.00 -0.04 1.68 1.61 1advA1 LYS 503 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 1advA1 LYS 503 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1advA1 TRP 504 H -0.06 0.14 0.09 -0.55 7.97 7.60 1advA1 TRP 504 HA -0.37 0.05 0.43 -0.75 4.62 3.98 1advA1 TRP 504 HB2 -0.07 0.17 0.11 -0.04 3.23 3.40 1advA1 TRP 504 HB3 -0.04 -0.02 0.07 -0.04 3.23 3.20 1advA1 TRP 504 HD1 0.08 -0.02 -0.24 -0.04 7.22 6.99 1advA1 TRP 504 HE1 0.18 -0.03 -0.23 -0.04 10.20 10.08 1advA1 TRP 504 HE3 0.19 0.11 -0.09 -0.04 7.59 7.76 1advA1 TRP 504 HZ2 0.17 0.05 -0.21 -0.04 7.44 7.41 1advA1 TRP 504 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.05 1advA1 TRP 504 HH2 -0.05 0.13 -0.19 -0.04 7.19 7.04 1advA1 SER 505 H -2.12 0.27 0.20 -0.55 8.46 6.26 1advA1 SER 505 HA -0.55 0.13 0.71 -0.75 4.49 4.03 1advA1 SER 505 HB2 -0.53 -0.17 0.06 -0.04 3.95 3.27 1advA1 SER 505 HB3 -0.43 0.17 -0.12 -0.04 3.93 3.51 1advA1 THR 506 H -0.29 0.21 0.16 -0.55 8.28 7.80 1advA1 THR 506 HA -0.01 0.12 0.39 -0.75 4.39 4.14 1advA1 THR 506 HB -0.03 0.08 0.05 -0.04 4.32 4.38 1advA1 THR 506 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1advA1 LYS 507 H -0.43 -0.01 -0.29 -0.55 8.42 7.13 1advA1 LYS 507 HA -0.22 0.07 0.32 -0.75 4.32 3.74 1advA1 LYS 507 HB2 -0.31 -0.05 0.07 -0.04 1.87 1.53 1advA1 LYS 507 HB3 -0.74 -0.01 -0.04 -0.04 1.79 0.95 1advA1 LYS 507 HG2 -0.13 0.09 -0.15 -0.04 1.46 1.24 1advA1 LYS 507 HG3 -0.16 -0.00 0.04 -0.04 1.46 1.30 1advA1 LYS 507 HD2 -0.15 -0.05 -0.02 -0.04 1.69 1.44 1advA1 LYS 507 HD3 -0.18 0.00 -0.06 -0.04 1.68 1.40 1advA1 LYS 507 HE2 0.00 0.07 -0.05 -0.04 2.99 2.97 1advA1 LYS 507 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1advA1 HIS 508 H -0.82 0.32 -0.51 -0.55 8.41 6.85 1advA1 HIS 508 HA -0.18 0.21 0.67 -0.75 4.63 4.58 1advA1 HIS 508 HB2 -0.68 -0.02 0.03 -0.04 3.26 2.56 1advA1 HIS 508 HB3 -0.12 -0.02 0.11 -0.04 3.20 3.13 1advA1 HIS 508 HD2 -0.21 -0.08 0.01 -0.04 6.97 6.65 1advA1 HIS 508 HE1 -0.08 -0.01 -0.08 -0.04 7.75 7.53 1advA1 GLN 509 H -0.08 0.61 -0.25 -0.55 8.47 8.21 1advA1 GLN 509 HA 0.36 0.12 0.48 -0.75 4.36 4.56 1advA1 GLN 509 HB2 0.07 0.06 0.12 -0.04 2.15 2.36 1advA1 GLN 509 HB3 0.20 0.21 -0.07 -0.04 2.02 2.31 1advA1 GLN 509 HG2 0.58 0.01 -0.09 -0.04 2.40 2.86 1advA1 GLN 509 HG3 0.22 -0.12 0.16 -0.04 2.39 2.61 1advA1 GLN 509 HE21 0.17 -0.13 0.10 -0.04 6.97 7.07 1advA1 GLN 509 HE22 0.29 -0.15 0.28 -0.04 7.69 8.07 1advA1 TYR 510 H 0.31 0.51 0.08 -0.55 8.29 8.63 1advA1 TYR 510 HA -0.02 0.16 0.22 -0.75 4.56 4.16 1advA1 TYR 510 HB2 0.03 -0.16 -0.14 -0.04 3.06 2.76 1advA1 TYR 510 HB3 0.10 0.13 -0.03 -0.04 2.98 3.15 1advA1 TYR 510 HD2 -0.12 -0.02 -0.41 -0.04 7.15 6.55 1advA1 TYR 510 HE2 -0.21 0.03 -0.08 -0.04 6.85 6.55 1advA1 ARG 511 H -0.37 0.61 0.23 -0.55 8.46 8.38 1advA1 ARG 511 HA 0.00 0.07 0.89 -0.75 4.34 4.54 1advA1 ARG 511 HB2 -0.21 0.03 0.20 -0.04 1.90 1.88 1advA1 ARG 511 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 1advA1 ARG 511 HG2 -0.08 -0.06 -0.03 -0.04 1.67 1.45 1advA1 ARG 511 HG3 -0.16 0.26 0.01 -0.04 1.67 1.74 1advA1 ARG 511 HD2 -0.26 0.05 0.02 -0.04 3.22 2.98 1advA1 ARG 511 HD3 -0.22 0.08 0.01 -0.04 3.22 3.05 1advA1 ASN 512 H 0.06 0.11 0.21 -0.55 8.53 8.35 1advA1 ASN 512 HA 0.10 0.20 0.95 -0.75 4.76 5.25 1advA1 ASN 512 HB2 0.10 -0.04 0.06 -0.04 2.88 2.96 1advA1 ASN 512 HB3 0.09 -0.00 0.05 -0.04 2.79 2.89 1advA1 ASN 512 HD21 0.36 0.10 -0.11 -0.04 7.03 7.35 1advA1 ASN 512 HD22 0.25 0.00 0.02 -0.04 7.74 7.97 1advA1 VAL 513 H 0.02 0.08 0.13 -0.55 8.24 7.92 1advA1 VAL 513 HA 0.02 0.17 0.96 -0.75 4.13 4.53 1advA1 VAL 513 HB 0.01 -0.03 0.08 -0.04 2.12 2.15 1advA1 VAL 513 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1advA1 VAL 513 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.83 1advA1 SER 514 H 0.01 0.12 0.12 -0.55 8.46 8.16 1advA1 SER 514 HA -0.01 0.19 0.76 -0.75 4.49 4.67 1advA1 SER 514 HB2 0.01 0.12 0.02 -0.04 3.95 4.06 1advA1 SER 514 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 1advA1 LEU 515 H -0.00 0.18 0.12 -0.55 8.37 8.12 1advA1 LEU 515 HA -0.00 0.16 0.77 -0.75 4.35 4.52 1advA1 LEU 515 HB2 -0.01 0.01 0.02 -0.04 1.64 1.62 1advA1 LEU 515 HB3 -0.01 0.07 0.07 -0.04 1.64 1.73 1advA1 LEU 515 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 1advA1 LEU 515 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1advA1 LEU 515 HD23 -0.01 0.01 -0.16 -0.04 0.89 0.69 1advA1 PRO 516 HA 0.01 0.09 0.65 -0.51 4.44 4.68 1advA1 PRO 516 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 1advA1 PRO 516 HB3 0.01 0.03 0.01 -0.04 2.02 2.04 1advA1 PRO 516 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1advA1 PRO 516 HG3 0.01 0.05 -0.03 -0.04 2.03 2.02 1advA1 PRO 516 HD2 0.00 0.08 0.19 -0.04 3.68 3.92 1advA1 PRO 516 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 1advA1 VAL 517 H 0.02 0.23 0.18 -0.55 8.24 8.12 1advA1 VAL 517 HA 0.01 0.12 0.77 -0.75 4.13 4.27 1advA1 VAL 517 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1advA1 VAL 517 HG13 0.00 0.04 -0.01 -0.04 0.97 0.95 1advA1 VAL 517 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 1advA1 ALA 518 H 0.01 0.12 0.07 -0.55 8.40 8.05 1advA1 ALA 518 HA 0.03 0.04 0.56 -0.75 4.34 4.22 1advA1 ALA 518 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1advA1 HIS 519 H 0.11 0.09 0.18 -0.55 8.41 8.24 1advA1 HIS 519 HA -0.01 0.12 0.68 -0.75 4.63 4.67 1advA1 HIS 519 HB2 -0.00 0.01 0.10 -0.04 3.26 3.34 1advA1 HIS 519 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.18 1advA1 HIS 519 HD2 -0.01 0.23 -0.07 -0.04 6.97 7.07 1advA1 HIS 519 HE1 -0.00 -0.01 0.03 -0.04 7.75 7.72 1advA1 SER 520 H -0.60 0.10 0.14 -0.55 8.46 7.55 1advA1 SER 520 HA -0.05 0.12 0.52 -0.75 4.49 4.32 1advA1 SER 520 HB2 -0.18 -0.03 0.09 -0.04 3.95 3.78 1advA1 SER 520 HB3 -0.08 0.02 -0.03 -0.04 3.93 3.81 1advA1 ASP 521 H -0.01 0.31 0.18 -0.55 8.40 8.32 1advA1 ASP 521 HA 0.03 0.08 0.81 -0.75 4.63 4.79 1advA1 ASP 521 HB2 0.02 0.06 -0.09 -0.04 2.71 2.66 1advA1 ASP 521 HB3 -0.01 0.08 0.07 -0.04 2.70 2.80 1advA1 ALA 522 H 0.00 0.13 0.11 -0.55 8.40 8.09 1advA1 ALA 522 HA -0.01 0.13 0.48 -0.75 4.34 4.19 1advA1 ALA 522 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 1advA1 ARG 523 H -0.02 -0.02 -0.23 -0.55 8.46 7.64 1advA1 ARG 523 HA -0.02 -0.02 0.45 -0.75 4.34 3.99 1advA1 ARG 523 HB2 -0.04 0.04 -0.01 -0.04 1.90 1.84 1advA1 ARG 523 HB3 -0.04 0.12 -0.04 -0.04 1.80 1.79 1advA1 ARG 523 HG2 -0.02 -0.03 0.00 -0.04 1.67 1.58 1advA1 ARG 523 HG3 -0.01 -0.11 0.01 -0.04 1.67 1.52 1advA1 ARG 523 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.09 1advA1 ARG 523 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 1advA1 GLN 524 H -0.02 0.01 0.17 -0.55 8.47 8.09 1advA1 GLN 524 HA -0.02 0.14 0.51 -0.75 4.36 4.23 1advA1 GLN 524 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1advA1 GLN 524 HB3 -0.01 -0.11 0.19 -0.04 2.02 2.05 1advA1 GLN 524 HG2 -0.01 0.02 -0.33 -0.04 2.40 2.04 1advA1 GLN 524 HG3 -0.01 0.02 -0.01 -0.04 2.39 2.35 1advA1 GLN 524 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1advA1 GLN 524 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 1advA1 ASN 525 H -0.02 -0.04 0.05 -0.55 8.53 7.97 1advA1 ASN 525 HA -0.04 0.18 0.64 -0.75 4.76 4.78 1advA1 ASN 525 HB2 -0.01 -0.06 0.04 -0.04 2.88 2.81 1advA1 ASN 525 HB3 -0.01 0.06 0.04 -0.04 2.79 2.85 1advA1 ASN 525 HD21 0.07 -0.01 0.01 -0.04 7.03 7.05 1advA1 ASN 525 HD22 0.10 0.03 0.02 -0.04 7.74 7.85 1advA1 PRO 526 HA -0.37 0.13 0.47 -0.51 4.44 4.16 1advA1 PRO 526 HB2 -1.03 -0.02 0.04 -0.04 2.28 1.23 1advA1 PRO 526 HB3 -0.79 0.03 0.04 -0.04 2.02 1.27 1advA1 PRO 526 HG2 -0.14 0.02 0.07 -0.04 2.03 1.94 1advA1 PRO 526 HG3 -0.19 0.10 0.05 -0.04 2.03 1.95 1advA1 PRO 526 HD2 -0.08 0.06 0.20 -0.04 3.68 3.83 1advA1 PRO 526 HD3 -0.07 0.15 0.26 -0.04 3.65 3.95 1advA1 PHE 527 H -0.22 0.20 0.04 -0.55 8.34 7.80 1advA1 PHE 527 HA -0.13 0.19 0.75 -0.75 4.62 4.67 1advA1 PHE 527 HB2 -0.48 0.03 -0.15 -0.04 3.15 2.51 1advA1 PHE 527 HB3 -0.21 -0.01 0.10 -0.04 3.06 2.89 1advA1 PHE 527 HD2 -0.13 0.02 -0.05 -0.04 7.28 7.07 1advA1 PHE 527 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1advA1 PHE 527 HZ -0.02 0.00 -0.04 -0.04 7.32 7.22 1advA1 ASP 528 H -0.02 0.13 0.12 -0.55 8.40 8.08 1advA1 ASP 528 HA -0.05 0.08 0.51 -0.75 4.63 4.42 1advA1 ASP 528 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.73 1advA1 ASP 528 HB3 -0.00 0.08 -0.06 -0.04 2.70 2.68 1advA1 PHE 529 H 0.11 0.19 0.07 -0.55 8.34 8.15 1advA1 PHE 529 HA 0.03 0.25 0.68 -0.75 4.62 4.82 1advA1 PHE 529 HB2 0.03 -0.00 0.05 -0.04 3.15 3.19 1advA1 PHE 529 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 1advA1 PHE 529 HD2 0.03 -0.01 -0.02 -0.04 7.28 7.25 1advA1 PHE 529 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.34 1advA1 PHE 529 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.33