============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 10 0.840 -33.621 3.740 -6.362 -99.200 -91.000 HIS 18 0.900 -37.303 4.489 2.450 -99.200 -91.000 PHE 26 1.000 -32.862 10.981 -15.220 -99.200 -91.000 HIS 43 0.900 -26.286 33.410 -13.197 -99.200 -91.000 PHE 48 1.000 -31.388 31.373 -13.832 -99.200 -91.000 TRP 71 1.040 -41.694 30.234 -13.426 -99.200 -91.000 TRP6 71 1.020 -42.275 28.248 -12.288 -99.200 -91.000 HIS 95 0.900 -41.395 4.080 -18.795 -99.200 -91.000 TYR 103 0.840 -50.836 11.103 -4.711 -99.200 -91.000 TYR 116 0.840 -31.368 28.268 -3.511 -99.200 -91.000 TYR 123 0.840 -37.474 28.620 -0.682 -99.200 -91.000 HIS 126 0.900 -39.797 25.137 0.850 -99.200 -91.000 TYR 141 0.840 -30.201 16.724 -14.024 -99.200 -91.000 TYR 142 0.840 -30.561 18.851 -6.266 -99.200 -91.000 TRP 147 1.040 -22.587 21.561 -3.399 -99.200 -91.000 TRP6 147 1.020 -22.873 23.800 -4.090 -99.200 -91.000 PHE 159 1.000 -36.167 19.698 8.618 -99.200 -91.000 PHE 166 1.000 -31.723 16.745 10.566 -99.200 -91.000 PHE 173 1.000 -22.641 16.856 -13.975 -99.200 -91.000 PHE 178 1.000 -38.471 11.229 -9.598 -99.200 -91.000 PHE 179 1.000 -39.063 17.084 -2.480 -99.200 -91.000 TRP 180 1.040 -44.949 10.683 -1.041 -99.200 -91.000 TRP6 180 1.020 -45.736 9.920 -3.137 -99.200 -91.000 HIS 187 0.900 -39.052 20.867 0.540 -99.200 -91.000 TYR 193 0.840 -21.902 30.107 3.167 -99.200 -91.000 TYR 197 0.840 -26.427 27.668 -12.173 -99.200 -91.000 TRP 202 1.040 -43.392 21.234 -7.406 -99.200 -91.000 TRP6 202 1.020 -42.340 23.296 -7.872 -99.200 -91.000 TYR 203 0.840 -43.626 15.082 -13.342 -99.200 -91.000 PHE 204 1.000 -49.999 20.823 -11.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hquA1 LEU 188 HA 0.00 -0.04 0.19 -0.75 4.35 3.75 3hquA1 LEU 188 HB2 0.03 -0.00 -0.01 -0.04 1.64 1.62 3hquA1 LEU 188 HB3 0.02 -0.00 -0.09 -0.04 1.64 1.53 3hquA1 LEU 188 HG -0.00 -0.02 0.01 -0.04 1.64 1.59 3hquA1 LEU 188 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3hquA1 LEU 188 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3hquA1 PRO 189 HA 0.02 0.08 0.52 -0.51 4.44 4.55 3hquA1 PRO 189 HB2 -0.00 -0.15 0.07 -0.04 2.28 2.15 3hquA1 PRO 189 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 3hquA1 PRO 189 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 3hquA1 PRO 189 HG3 0.00 0.09 0.07 -0.04 2.03 2.14 3hquA1 PRO 189 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 3hquA1 PRO 189 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 3hquA1 ALA 190 H 0.08 0.17 0.19 -0.55 8.40 8.30 3hquA1 ALA 190 HA 0.15 0.14 0.34 -0.75 4.34 4.22 3hquA1 ALA 190 HB3 0.22 0.02 0.04 -0.04 1.41 1.66 3hquA1 LEU 191 H -0.01 0.11 -0.12 -0.55 8.37 7.80 3hquA1 LEU 191 HA -0.20 0.11 0.38 -0.75 4.35 3.88 3hquA1 LEU 191 HB2 -1.01 0.04 0.10 -0.04 1.64 0.72 3hquA1 LEU 191 HB3 -0.24 -0.04 0.03 -0.04 1.64 1.35 3hquA1 LEU 191 HG -0.15 0.00 -0.28 -0.04 1.64 1.17 3hquA1 LEU 191 HD13 -0.25 0.01 0.09 -0.04 0.93 0.74 3hquA1 LEU 191 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.67 3hquA1 LYS 192 H -0.02 0.21 -0.35 -0.55 8.42 7.70 3hquA1 LYS 192 HA -0.02 0.07 0.53 -0.75 4.32 4.16 3hquA1 LYS 192 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.84 3hquA1 LYS 192 HB3 0.01 0.17 0.10 -0.04 1.79 2.03 3hquA1 LYS 192 HG2 0.01 0.03 -0.23 -0.04 1.46 1.23 3hquA1 LYS 192 HG3 0.00 -0.01 0.01 -0.04 1.46 1.42 3hquA1 LYS 192 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 3hquA1 LYS 192 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 3hquA1 LYS 192 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 3hquA1 LYS 192 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 3hquA1 LEU 193 H 0.05 0.52 -0.08 -0.55 8.37 8.30 3hquA1 LEU 193 HA 0.07 0.03 0.34 -0.75 4.35 4.03 3hquA1 LEU 193 HB2 0.09 0.09 -0.04 -0.04 1.64 1.74 3hquA1 LEU 193 HB3 0.11 0.11 0.12 -0.04 1.64 1.95 3hquA1 LEU 193 HG 0.13 -0.07 -0.15 -0.04 1.64 1.50 3hquA1 LEU 193 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3hquA1 LEU 193 HD23 0.25 0.01 -0.05 -0.04 0.89 1.06 3hquA1 ALA 194 H 0.05 0.67 -0.20 -0.55 8.40 8.38 3hquA1 ALA 194 HA -0.04 -0.08 0.44 -0.75 4.34 3.91 3hquA1 ALA 194 HB3 0.03 0.02 0.00 -0.04 1.41 1.42 3hquA1 LEU 195 H -0.01 0.63 0.01 -0.55 8.37 8.46 3hquA1 LEU 195 HA -0.02 0.04 0.44 -0.75 4.35 4.06 3hquA1 LEU 195 HB2 -0.02 -0.00 0.16 -0.04 1.64 1.74 3hquA1 LEU 195 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 3hquA1 LEU 195 HG -0.05 0.21 0.18 -0.04 1.64 1.94 3hquA1 LEU 195 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 3hquA1 LEU 195 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 3hquA1 GLU 196 H 0.03 0.63 -0.08 -0.55 8.60 8.63 3hquA1 GLU 196 HA 0.03 0.16 0.80 -0.75 4.29 4.52 3hquA1 GLU 196 HB2 0.05 0.10 0.05 -0.04 2.09 2.25 3hquA1 GLU 196 HB3 0.05 -0.04 0.10 -0.04 1.99 2.06 3hquA1 GLU 196 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 3hquA1 GLU 196 HG3 0.01 -0.04 0.00 -0.04 2.34 2.28 3hquA1 TYR 197 H 0.09 0.20 -0.34 -0.55 8.29 7.69 3hquA1 TYR 197 HA -0.01 0.20 1.05 -0.75 4.56 5.04 3hquA1 TYR 197 HB2 0.00 -0.05 -0.09 -0.04 3.06 2.88 3hquA1 TYR 197 HB3 -0.02 0.15 0.22 -0.04 2.98 3.29 3hquA1 TYR 197 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 3hquA1 TYR 197 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 3hquA1 ILE 198 H 0.04 0.52 0.26 -0.55 8.25 8.52 3hquA1 ILE 198 HA -0.28 -0.03 0.33 -0.75 4.18 3.44 3hquA1 ILE 198 HB -0.18 0.06 0.21 -0.04 1.89 1.93 3hquA1 ILE 198 HG12 0.00 0.27 -0.14 -0.04 1.49 1.58 3hquA1 ILE 198 HG13 -0.22 -0.04 -0.12 -0.04 1.21 0.79 3hquA1 ILE 198 HG23 -0.63 -0.02 -0.18 -0.04 0.93 0.06 3hquA1 ILE 198 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 3hquA1 VAL 199 H -0.11 0.63 0.04 -0.55 8.24 8.25 3hquA1 VAL 199 HA -0.10 -0.07 0.32 -0.75 4.13 3.53 3hquA1 VAL 199 HB -0.04 0.17 0.09 -0.04 2.12 2.30 3hquA1 VAL 199 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.78 3hquA1 VAL 199 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.78 3hquA1 PRO 200 HA -0.06 0.04 0.45 -0.51 4.44 4.36 3hquA1 PRO 200 HB2 -0.07 0.00 -0.04 -0.04 2.28 2.13 3hquA1 PRO 200 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 3hquA1 PRO 200 HG2 -0.11 0.16 -0.13 -0.04 2.03 1.92 3hquA1 PRO 200 HG3 -0.02 0.13 -0.24 -0.04 2.03 1.86 3hquA1 PRO 200 HD2 -0.07 -0.04 -0.49 -0.04 3.68 3.05 3hquA1 PRO 200 HD3 -0.04 0.22 -0.04 -0.04 3.65 3.75 3hquA1 CYS 201 H -0.24 0.69 -0.15 -0.55 8.50 8.25 3hquA1 CYS 201 HA -0.16 0.01 0.46 -0.75 4.58 4.13 3hquA1 CYS 201 HB2 -0.47 0.25 0.17 -0.04 2.97 2.87 3hquA1 CYS 201 HB3 -0.24 -0.02 0.01 -0.04 2.97 2.68 3hquA1 MET 202 H -0.23 0.79 -0.03 -0.55 8.47 8.45 3hquA1 MET 202 HA -0.32 -0.13 0.27 -0.75 4.52 3.59 3hquA1 MET 202 HB2 -0.23 0.18 0.13 -0.04 2.15 2.19 3hquA1 MET 202 HB3 -0.62 -0.08 -0.08 -0.04 2.03 1.20 3hquA1 MET 202 HG2 -0.37 0.12 -0.05 -0.04 2.63 2.29 3hquA1 MET 202 HG3 -0.49 -0.06 -0.13 -0.04 2.56 1.83 3hquA1 MET 202 HE3 -1.24 -0.02 -0.20 -0.04 2.10 0.60 3hquA1 ASN 203 H -0.00 0.64 -0.00 -0.55 8.53 8.62 3hquA1 ASN 203 HA 0.36 -0.05 0.44 -0.75 4.76 4.75 3hquA1 ASN 203 HB2 0.02 0.13 0.12 -0.04 2.88 3.11 3hquA1 ASN 203 HB3 0.07 -0.05 0.11 -0.04 2.79 2.88 3hquA1 ASN 203 HD21 0.06 0.53 0.26 -0.04 7.03 7.85 3hquA1 ASN 203 HD22 0.02 0.04 -0.03 -0.04 7.74 7.72 3hquA1 LYS 204 H -0.08 0.25 -0.58 -0.55 8.42 7.46 3hquA1 LYS 204 HA -0.09 0.09 0.80 -0.75 4.32 4.37 3hquA1 LYS 204 HB2 -0.19 0.04 0.12 -0.04 1.87 1.80 3hquA1 LYS 204 HB3 -0.44 0.03 0.25 -0.04 1.79 1.59 3hquA1 LYS 204 HG2 -1.10 -0.03 -0.11 -0.04 1.46 0.17 3hquA1 LYS 204 HG3 -0.26 -0.03 0.07 -0.04 1.46 1.20 3hquA1 LYS 204 HD2 -0.15 0.01 0.01 -0.04 1.69 1.53 3hquA1 LYS 204 HD3 -0.22 -0.03 -0.01 -0.04 1.68 1.38 3hquA1 LYS 204 HE2 -0.09 0.00 0.01 -0.04 2.99 2.88 3hquA1 LYS 204 HE3 -0.06 -0.02 0.01 -0.04 2.99 2.88 3hquA1 HIS 205 H -0.11 0.87 0.33 -0.55 8.41 8.95 3hquA1 HIS 205 HA 0.05 0.21 1.01 -0.75 4.63 5.14 3hquA1 HIS 205 HB2 -0.05 0.08 0.17 -0.04 3.26 3.42 3hquA1 HIS 205 HB3 -0.00 -0.05 0.12 -0.04 3.20 3.22 3hquA1 HIS 205 HD2 0.02 0.05 -0.03 -0.04 6.97 6.97 3hquA1 HIS 205 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67 3hquA1 GLY 206 H -0.01 0.34 0.25 -0.55 8.43 8.47 3hquA1 GLY 206 HA2 -0.60 0.03 0.42 -0.51 4.01 3.35 3hquA1 GLY 206 HA3 0.16 0.08 0.62 -0.51 4.01 4.36 3hquA1 ILE 207 H -0.02 0.19 -0.29 -0.55 8.25 7.59 3hquA1 ILE 207 HA -0.00 0.32 0.91 -0.75 4.18 4.66 3hquA1 ILE 207 HB -0.01 -0.03 -0.05 -0.04 1.89 1.76 3hquA1 ILE 207 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.38 3hquA1 ILE 207 HG13 0.03 -0.02 -0.74 -0.04 1.21 0.43 3hquA1 ILE 207 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 3hquA1 ILE 207 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 3hquA1 CYS 208 H 0.05 0.62 0.30 -0.55 8.50 8.91 3hquA1 CYS 208 HA -0.02 0.14 0.85 -0.75 4.58 4.79 3hquA1 CYS 208 HB2 -0.17 0.00 -0.26 -0.04 2.97 2.50 3hquA1 CYS 208 HB3 0.00 -0.07 0.04 -0.04 2.97 2.90 3hquA1 VAL 209 H 0.13 0.21 0.15 -0.55 8.24 8.19 3hquA1 VAL 209 HA 0.10 0.28 1.16 -0.75 4.13 4.91 3hquA1 VAL 209 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 3hquA1 VAL 209 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.83 3hquA1 VAL 209 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 3hquA1 VAL 210 H 0.08 0.83 0.34 -0.55 8.24 8.94 3hquA1 VAL 210 HA 0.07 0.17 0.98 -0.75 4.13 4.59 3hquA1 VAL 210 HB 0.01 -0.07 0.18 -0.04 2.12 2.20 3hquA1 VAL 210 HG13 0.13 0.01 -0.15 -0.04 0.97 0.91 3hquA1 VAL 210 HG23 0.23 0.00 -0.21 -0.04 0.95 0.93 3hquA1 ASP 211 H 0.03 0.18 0.10 -0.55 8.40 8.16 3hquA1 ASP 211 HA 0.06 0.07 0.71 -0.75 4.63 4.72 3hquA1 ASP 211 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 3hquA1 ASP 211 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 3hquA1 ASP 212 H 0.07 0.16 0.10 -0.55 8.40 8.18 3hquA1 ASP 212 HA 0.08 -0.13 0.39 -0.75 4.63 4.22 3hquA1 ASP 212 HB2 0.05 0.22 -0.02 -0.04 2.71 2.93 3hquA1 ASP 212 HB3 0.06 -0.08 0.14 -0.04 2.70 2.78 3hquA1 PHE 213 H 0.25 0.56 0.10 -0.55 8.34 8.69 3hquA1 PHE 213 HA 0.03 0.20 0.39 -0.75 4.62 4.49 3hquA1 PHE 213 HB2 0.09 0.10 -0.00 -0.04 3.15 3.29 3hquA1 PHE 213 HB3 0.17 -0.11 0.02 -0.04 3.06 3.09 3hquA1 PHE 213 HD2 -0.09 0.01 -0.06 -0.04 7.28 7.10 3hquA1 PHE 213 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.19 3hquA1 PHE 213 HZ -0.01 0.04 -0.22 -0.04 7.32 7.09 3hquA1 LEU 214 H 0.05 -0.03 0.02 -0.55 8.37 7.87 3hquA1 LEU 214 HA -0.32 0.35 0.98 -0.75 4.35 4.61 3hquA1 LEU 214 HB2 -0.10 -0.05 -0.04 -0.04 1.64 1.41 3hquA1 LEU 214 HB3 -0.19 -0.04 0.05 -0.04 1.64 1.42 3hquA1 LEU 214 HG -0.35 -0.05 -0.20 -0.04 1.64 0.99 3hquA1 LEU 214 HD13 -0.32 -0.01 -0.10 -0.04 0.93 0.46 3hquA1 LEU 214 HD23 -0.83 0.08 -0.14 -0.04 0.89 -0.04 3hquA1 GLY 215 H 0.02 -0.01 -0.13 -0.55 8.43 7.76 3hquA1 GLY 215 HA2 0.06 0.09 0.33 -0.51 4.01 3.98 3hquA1 GLY 215 HA3 0.02 0.22 0.65 -0.51 4.01 4.39 3hquA1 LYS 216 H 0.12 0.23 0.13 -0.55 8.42 8.35 3hquA1 LYS 216 HA 0.45 0.06 0.32 -0.75 4.32 4.39 3hquA1 LYS 216 HB2 0.13 0.05 0.15 -0.04 1.87 2.16 3hquA1 LYS 216 HB3 0.09 0.02 0.11 -0.04 1.79 1.96 3hquA1 LYS 216 HG2 0.07 -0.03 -0.07 -0.04 1.46 1.39 3hquA1 LYS 216 HG3 0.04 0.01 0.02 -0.04 1.46 1.48 3hquA1 LYS 216 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3hquA1 LYS 216 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 3hquA1 LYS 216 HE2 -0.08 0.00 -0.02 -0.04 2.99 2.85 3hquA1 LYS 216 HE3 -0.10 -0.02 -0.01 -0.04 2.99 2.83 3hquA1 GLU 217 H 0.07 0.16 -0.03 -0.55 8.60 8.26 3hquA1 GLU 217 HA 0.07 0.09 0.39 -0.75 4.29 4.09 3hquA1 GLU 217 HB2 0.03 0.03 0.10 -0.04 2.09 2.22 3hquA1 GLU 217 HB3 0.03 0.02 0.07 -0.04 1.99 2.06 3hquA1 GLU 217 HG2 0.02 0.00 -0.26 -0.04 2.34 2.06 3hquA1 GLU 217 HG3 0.03 0.01 0.02 -0.04 2.34 2.36 3hquA1 THR 218 H 0.04 0.20 -0.28 -0.55 8.28 7.69 3hquA1 THR 218 HA 0.01 0.09 0.57 -0.75 4.39 4.31 3hquA1 THR 218 HB -0.04 0.17 -0.03 -0.04 4.32 4.38 3hquA1 THR 218 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.01 3hquA1 GLY 219 H 0.09 0.62 -0.14 -0.55 8.43 8.45 3hquA1 GLY 219 HA2 0.07 0.03 0.39 -0.51 4.01 3.99 3hquA1 GLY 219 HA3 -0.08 0.04 0.27 -0.51 4.01 3.73 3hquA1 GLN 220 H 0.28 0.74 -0.14 -0.55 8.47 8.80 3hquA1 GLN 220 HA 0.32 0.04 0.45 -0.75 4.36 4.42 3hquA1 GLN 220 HB2 0.17 0.31 0.14 -0.04 2.15 2.73 3hquA1 GLN 220 HB3 0.09 0.03 -0.00 -0.04 2.02 2.10 3hquA1 GLN 220 HG2 0.03 0.01 -0.02 -0.04 2.40 2.39 3hquA1 GLN 220 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 3hquA1 GLN 220 HE21 -0.30 -0.02 -0.02 -0.04 6.97 6.60 3hquA1 GLN 220 HE22 -0.28 -0.00 -0.01 -0.04 7.69 7.36 3hquA1 GLN 221 H 0.09 0.34 -0.31 -0.55 8.47 8.04 3hquA1 GLN 221 HA 0.05 0.06 0.46 -0.75 4.36 4.17 3hquA1 GLN 221 HB2 0.03 0.09 0.14 -0.04 2.15 2.37 3hquA1 GLN 221 HB3 0.03 0.11 0.16 -0.04 2.02 2.29 3hquA1 GLN 221 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 3hquA1 GLN 221 HG3 0.01 -0.09 -0.30 -0.04 2.39 1.97 3hquA1 GLN 221 HE21 0.01 0.06 -0.00 -0.04 6.97 7.00 3hquA1 GLN 221 HE22 0.01 -0.12 -0.03 -0.04 7.69 7.51 3hquA1 ILE 222 H 0.07 0.50 -0.20 -0.55 8.25 8.07 3hquA1 ILE 222 HA 0.02 -0.07 0.37 -0.75 4.18 3.74 3hquA1 ILE 222 HB 0.13 0.16 0.10 -0.04 1.89 2.23 3hquA1 ILE 222 HG12 -0.03 -0.10 -0.26 -0.04 1.49 1.06 3hquA1 ILE 222 HG13 -0.00 0.11 0.01 -0.04 1.21 1.29 3hquA1 ILE 222 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 3hquA1 ILE 222 HD13 -0.15 -0.01 -0.10 -0.04 0.88 0.58 3hquA1 GLY 223 H 0.13 0.39 -0.33 -0.55 8.43 8.08 3hquA1 GLY 223 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 3hquA1 GLY 223 HA3 0.12 0.11 0.32 -0.51 4.01 4.05 3hquA1 ASP 224 H 0.05 0.38 -0.23 -0.55 8.40 8.05 3hquA1 ASP 224 HA 0.01 0.05 0.43 -0.75 4.63 4.37 3hquA1 ASP 224 HB2 0.03 0.07 0.19 -0.04 2.71 2.96 3hquA1 ASP 224 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 3hquA1 GLU 225 H 0.01 0.54 -0.07 -0.55 8.60 8.54 3hquA1 GLU 225 HA 0.01 0.07 0.49 -0.75 4.29 4.11 3hquA1 GLU 225 HB2 0.00 0.02 0.17 -0.04 2.09 2.25 3hquA1 GLU 225 HB3 0.00 0.07 0.13 -0.04 1.99 2.16 3hquA1 GLU 225 HG2 0.01 0.09 0.02 -0.04 2.34 2.42 3hquA1 GLU 225 HG3 0.01 0.14 0.06 -0.04 2.34 2.52 3hquA1 VAL 226 H -0.03 0.62 -0.15 -0.55 8.24 8.13 3hquA1 VAL 226 HA 0.02 -0.00 0.41 -0.75 4.13 3.81 3hquA1 VAL 226 HB -0.19 0.13 0.15 -0.04 2.12 2.17 3hquA1 VAL 226 HG13 -0.46 -0.01 -0.20 -0.04 0.97 0.25 3hquA1 VAL 226 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 3hquA1 ARG 227 H -0.12 0.66 -0.09 -0.55 8.46 8.36 3hquA1 ARG 227 HA -0.05 0.01 0.43 -0.75 4.34 3.98 3hquA1 ARG 227 HB2 -0.01 0.08 0.17 -0.04 1.90 2.09 3hquA1 ARG 227 HB3 0.04 -0.05 0.05 -0.04 1.80 1.80 3hquA1 ARG 227 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 3hquA1 ARG 227 HG3 -0.18 0.13 0.07 -0.04 1.67 1.66 3hquA1 ARG 227 HD2 0.10 -0.01 0.00 -0.04 3.22 3.27 3hquA1 ARG 227 HD3 0.17 -0.02 -0.01 -0.04 3.22 3.33 3hquA1 ALA 228 H 0.02 0.46 -0.35 -0.55 8.40 7.98 3hquA1 ALA 228 HA 0.04 0.02 0.48 -0.75 4.34 4.12 3hquA1 ALA 228 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 3hquA1 LEU 229 H 0.09 0.54 -0.06 -0.55 8.37 8.40 3hquA1 LEU 229 HA 0.10 0.03 0.38 -0.75 4.35 4.11 3hquA1 LEU 229 HB2 0.28 0.18 0.11 -0.04 1.64 2.17 3hquA1 LEU 229 HB3 0.05 -0.08 -0.03 -0.04 1.64 1.54 3hquA1 LEU 229 HG 0.04 0.31 0.11 -0.04 1.64 2.06 3hquA1 LEU 229 HD13 -0.05 -0.05 -0.06 -0.04 0.93 0.74 3hquA1 LEU 229 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 3hquA1 HIS 230 H 0.32 0.40 -0.34 -0.55 8.41 8.24 3hquA1 HIS 230 HA 0.30 -0.03 0.43 -0.75 4.63 4.57 3hquA1 HIS 230 HB2 -0.16 0.01 0.04 -0.04 3.26 3.12 3hquA1 HIS 230 HB3 0.03 0.13 0.14 -0.04 3.20 3.45 3hquA1 HIS 230 HD2 -0.06 -0.03 0.05 -0.04 6.97 6.89 3hquA1 HIS 230 HE1 -0.06 0.00 -0.05 -0.04 7.75 7.60 3hquA1 ASP 231 H 0.07 0.58 -0.02 -0.55 8.40 8.48 3hquA1 ASP 231 HA -0.14 0.05 0.45 -0.75 4.63 4.23 3hquA1 ASP 231 HB2 0.01 0.05 0.16 -0.04 2.71 2.89 3hquA1 ASP 231 HB3 -0.03 -0.05 0.09 -0.04 2.70 2.67 3hquA1 THR 232 H 0.08 0.38 -0.45 -0.55 8.28 7.74 3hquA1 THR 232 HA 0.03 0.12 0.74 -0.75 4.39 4.53 3hquA1 THR 232 HB 0.04 -0.06 0.13 -0.04 4.32 4.39 3hquA1 THR 232 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 3hquA1 GLY 233 H 0.12 0.38 -0.42 -0.55 8.43 7.96 3hquA1 GLY 233 HA2 0.15 0.06 0.32 -0.51 4.01 4.03 3hquA1 GLY 233 HA3 0.08 0.03 0.42 -0.51 4.01 4.03 3hquA1 LYS 234 H 0.19 0.69 0.11 -0.55 8.42 8.86 3hquA1 LYS 234 HA 0.05 0.10 0.55 -0.75 4.32 4.26 3hquA1 LYS 234 HB2 0.02 -0.05 -0.01 -0.04 1.87 1.79 3hquA1 LYS 234 HB3 -0.05 -0.09 0.04 -0.04 1.79 1.65 3hquA1 LYS 234 HG2 0.07 0.10 -0.04 -0.04 1.46 1.55 3hquA1 LYS 234 HG3 0.03 -0.10 0.02 -0.04 1.46 1.36 3hquA1 LYS 234 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.57 3hquA1 LYS 234 HD3 0.03 0.09 -0.05 -0.04 1.68 1.71 3hquA1 LYS 234 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 3hquA1 LYS 234 HE3 0.02 -0.07 -0.03 -0.04 2.99 2.87 3hquA1 PHE 235 H 0.41 0.05 -0.15 -0.55 8.34 8.10 3hquA1 PHE 235 HA -0.00 0.12 0.45 -0.75 4.62 4.44 3hquA1 PHE 235 HB2 0.08 0.02 0.01 -0.04 3.15 3.22 3hquA1 PHE 235 HB3 -0.02 0.06 -0.03 -0.04 3.06 3.02 3hquA1 PHE 235 HD2 0.00 -0.04 -0.46 -0.04 7.28 6.74 3hquA1 PHE 235 HE2 -0.01 0.04 -0.29 -0.04 7.38 7.07 3hquA1 PHE 235 HZ 0.01 -0.05 -0.21 -0.04 7.32 7.02 3hquA1 THR 236 H 0.11 0.30 0.32 -0.55 8.28 8.46 3hquA1 THR 236 HA 0.07 0.14 0.53 -0.75 4.39 4.38 3hquA1 THR 236 HB 0.05 -0.07 0.20 -0.04 4.32 4.46 3hquA1 THR 236 HG23 0.05 0.11 0.12 -0.04 1.22 1.45 3hquA1 ASP 237 H 0.05 0.10 0.15 -0.55 8.40 8.15 3hquA1 ASP 237 HA 0.05 0.21 0.60 -0.75 4.63 4.74 3hquA1 ASP 237 HB2 0.03 -0.04 0.09 -0.04 2.71 2.76 3hquA1 ASP 237 HB3 0.03 0.03 0.08 -0.04 2.70 2.80 3hquA1 GLY 238 H 0.03 -0.12 -0.23 -0.55 8.43 7.56 3hquA1 GLY 238 HA2 -0.03 0.20 0.00 -0.51 4.01 3.67 3hquA1 GLY 238 HA3 -0.02 0.32 0.65 -0.51 4.01 4.46 3hquA1 GLN 239 H -0.04 0.50 -0.06 -0.55 8.47 8.33 3hquA1 GLN 239 HA -0.01 0.02 0.40 -0.75 4.36 4.01 3hquA1 GLN 239 HB2 -0.02 0.06 0.10 -0.04 2.15 2.24 3hquA1 GLN 239 HB3 -0.05 -0.12 0.08 -0.04 2.02 1.89 3hquA1 GLN 239 HG2 -0.07 0.12 -0.32 -0.04 2.40 2.09 3hquA1 GLN 239 HG3 -0.03 -0.01 0.01 -0.04 2.39 2.31 3hquA1 GLN 239 HE21 -0.45 0.00 0.01 -0.04 6.97 6.48 3hquA1 GLN 239 HE22 -0.06 -0.04 0.03 -0.04 7.69 7.58 3hquA1 LEU 240 H -0.01 0.10 0.15 -0.55 8.37 8.07 3hquA1 LEU 240 HA -0.01 0.12 0.46 -0.75 4.35 4.17 3hquA1 LEU 240 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 3hquA1 LEU 240 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.71 3hquA1 LEU 240 HG -0.01 -0.06 -0.36 -0.04 1.64 1.17 3hquA1 LEU 240 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.78 3hquA1 LEU 240 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.81 3hquA1 VAL 241 H -0.02 0.68 0.46 -0.55 8.24 8.82 3hquA1 VAL 241 HA -0.04 0.07 0.64 -0.75 4.13 4.04 3hquA1 VAL 241 HB -0.01 0.09 0.01 -0.04 2.12 2.17 3hquA1 VAL 241 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 3hquA1 VAL 241 HG23 -0.03 0.03 -0.08 -0.04 0.95 0.83 3hquA1 SER 242 H -0.01 0.41 0.23 -0.55 8.46 8.55 3hquA1 SER 242 HA -0.01 0.15 0.88 -0.75 4.49 4.76 3hquA1 SER 242 HB2 -0.00 0.00 0.17 -0.04 3.95 4.08 3hquA1 SER 242 HB3 0.00 -0.01 0.11 -0.04 3.93 3.98 3hquA1 GLN 243 H -0.01 0.22 -0.04 -0.55 8.47 8.10 3hquA1 GLN 243 HA -0.00 0.16 0.62 -0.75 4.36 4.38 3hquA1 GLN 243 HB2 -0.00 0.03 -0.02 -0.04 2.15 2.12 3hquA1 GLN 243 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 3hquA1 GLN 243 HG2 -0.00 0.01 0.03 -0.04 2.40 2.40 3hquA1 GLN 243 HG3 -0.00 -0.04 0.17 -0.04 2.39 2.47 3hquA1 GLN 243 HE21 0.00 0.01 -0.07 -0.04 6.97 6.88 3hquA1 GLN 243 HE22 0.00 -0.08 0.05 -0.04 7.69 7.63 3hquA1 LYS 244 H 0.00 0.16 -0.29 -0.55 8.42 7.74 3hquA1 LYS 244 HA 0.00 0.45 1.25 -0.75 4.32 5.27 3hquA1 LYS 244 HB2 0.00 0.04 -0.01 -0.04 1.87 1.86 3hquA1 LYS 244 HB3 0.00 -0.08 0.08 -0.04 1.79 1.75 3hquA1 LYS 244 HG2 -0.00 -0.18 -0.31 -0.04 1.46 0.93 3hquA1 LYS 244 HG3 -0.00 0.05 -0.06 -0.04 1.46 1.41 3hquA1 LYS 244 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 3hquA1 LYS 244 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.55 3hquA1 LYS 244 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3hquA1 LYS 244 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 3hquA1 SER 245 H 0.00 0.12 0.11 -0.55 8.46 8.14 3hquA1 SER 245 HA 0.00 0.05 0.37 -0.75 4.49 4.17 3hquA1 ASP 246 H 0.00 0.10 -0.07 -0.55 8.40 7.88 3hquA1 ASP 246 HA 0.00 0.20 1.05 -0.75 4.63 5.13 3hquA1 ASP 246 HB2 0.00 0.03 0.08 -0.04 2.71 2.79 3hquA1 ASP 246 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 3hquA1 SER 247 H 0.00 0.29 -0.06 -0.55 8.46 8.16 3hquA1 SER 247 HA 0.00 0.13 0.10 -0.75 4.49 3.97 3hquA1 SER 247 HB2 0.01 -0.00 0.15 -0.04 3.95 4.06 3hquA1 SER 247 HB3 0.00 0.05 0.00 -0.04 3.93 3.95 3hquA1 SER 248 H 0.01 0.22 -0.64 -0.55 8.46 7.50 3hquA1 SER 248 HA 0.01 0.12 0.57 -0.75 4.49 4.43 3hquA1 LYS 249 H 0.01 0.42 0.05 -0.55 8.42 8.34 3hquA1 LYS 249 HA 0.01 0.24 0.81 -0.75 4.32 4.62 3hquA1 ASP 250 H 0.01 0.23 -0.47 -0.55 8.40 7.61 3hquA1 ASP 250 HA 0.00 0.13 0.61 -0.75 4.63 4.61 3hquA1 ASP 250 HB2 0.01 0.09 0.04 -0.04 2.71 2.81 3hquA1 ASP 250 HB3 0.00 -0.02 -0.11 -0.04 2.70 2.53 3hquA1 ILE 251 H 0.00 0.33 0.33 -0.55 8.25 8.36 3hquA1 ILE 251 HA 0.01 0.27 1.03 -0.75 4.18 4.72 3hquA1 ILE 251 HB 0.00 -0.19 0.18 -0.04 1.89 1.85 3hquA1 ILE 251 HG12 0.01 0.04 -0.02 -0.04 1.49 1.48 3hquA1 ILE 251 HG13 0.01 0.11 -0.34 -0.04 1.21 0.95 3hquA1 ILE 251 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 3hquA1 ILE 251 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85 3hquA1 ARG 252 H 0.00 0.28 0.15 -0.55 8.46 8.33 3hquA1 ARG 252 HA -0.01 0.22 0.88 -0.75 4.34 4.67 3hquA1 ARG 252 HB2 0.00 0.04 0.03 -0.04 1.90 1.93 3hquA1 ARG 252 HB3 -0.01 0.01 -0.22 -0.04 1.80 1.55 3hquA1 ARG 252 HG2 -0.00 -0.03 -0.38 -0.04 1.67 1.21 3hquA1 ARG 252 HG3 0.00 -0.11 -0.46 -0.04 1.67 1.06 3hquA1 ARG 252 HD2 0.01 0.02 -0.12 -0.04 3.22 3.09 3hquA1 ARG 252 HD3 0.01 0.06 -0.33 -0.04 3.22 2.92 3hquA1 GLY 253 H -0.03 0.54 0.06 -0.55 8.43 8.46 3hquA1 GLY 253 HA2 -0.01 0.15 0.88 -0.51 4.01 4.53 3hquA1 GLY 253 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 3hquA1 ASP 254 H -0.11 0.16 0.13 -0.55 8.40 8.03 3hquA1 ASP 254 HA -0.45 0.15 0.36 -0.75 4.63 3.95 3hquA1 ASP 254 HB2 -0.71 0.03 -0.10 -0.04 2.71 1.89 3hquA1 ASP 254 HB3 -1.14 0.04 0.05 -0.04 2.70 1.61 3hquA1 LYS 255 H -0.21 0.53 0.30 -0.55 8.42 8.48 3hquA1 LYS 255 HA 0.00 -0.02 0.73 -0.75 4.32 4.28 3hquA1 LYS 255 HB2 -0.11 -0.07 0.09 -0.04 1.87 1.74 3hquA1 LYS 255 HB3 0.12 0.14 -0.00 -0.04 1.79 2.01 3hquA1 LYS 255 HG2 -0.02 0.01 -0.51 -0.04 1.46 0.90 3hquA1 LYS 255 HG3 -0.12 0.08 0.02 -0.04 1.46 1.41 3hquA1 LYS 255 HD2 -0.25 -0.09 -0.03 -0.04 1.69 1.29 3hquA1 LYS 255 HD3 -0.04 0.07 -0.04 -0.04 1.68 1.62 3hquA1 LYS 255 HE2 0.02 0.15 -0.08 -0.04 2.99 3.04 3hquA1 LYS 255 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 3hquA1 ILE 256 H 0.06 0.11 0.24 -0.55 8.25 8.10 3hquA1 ILE 256 HA 0.01 0.50 1.09 -0.75 4.18 5.02 3hquA1 ILE 256 HB -0.40 -0.03 0.01 -0.04 1.89 1.42 3hquA1 ILE 256 HG12 -0.03 -0.07 -0.01 -0.04 1.49 1.33 3hquA1 ILE 256 HG13 -0.12 0.01 -0.28 -0.04 1.21 0.79 3hquA1 ILE 256 HG23 -0.11 -0.01 -0.38 -0.04 0.93 0.40 3hquA1 ILE 256 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.70 3hquA1 THR 257 H -0.48 0.42 0.27 -0.55 8.28 7.95 3hquA1 THR 257 HA -0.21 0.08 0.52 -0.75 4.39 4.03 3hquA1 THR 257 HB -0.49 0.22 -0.09 -0.04 4.32 3.92 3hquA1 THR 257 HG23 -1.08 -0.03 -0.16 -0.04 1.22 -0.10 3hquA1 TRP 258 H 0.13 0.19 0.16 -0.55 7.97 7.90 3hquA1 TRP 258 HA -0.04 0.27 0.95 -0.75 4.62 5.04 3hquA1 TRP 258 HB2 -0.02 -0.00 0.15 -0.04 3.23 3.32 3hquA1 TRP 258 HB3 -0.01 -0.01 -0.02 -0.04 3.23 3.16 3hquA1 TRP 258 HD1 -0.01 0.02 0.01 -0.04 7.22 7.20 3hquA1 TRP 258 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 3hquA1 TRP 258 HE3 0.04 0.02 -0.32 -0.04 7.59 7.29 3hquA1 TRP 258 HZ2 0.07 0.02 -0.06 -0.04 7.44 7.42 3hquA1 TRP 258 HZ3 0.22 0.10 -0.12 -0.04 7.13 7.30 3hquA1 TRP 258 HH2 0.25 0.00 -0.05 -0.04 7.19 7.35 3hquA1 ILE 259 H 0.09 0.84 0.36 -0.55 8.25 9.00 3hquA1 ILE 259 HA 0.04 0.15 0.99 -0.75 4.18 4.60 3hquA1 ILE 259 HB -0.03 0.03 0.09 -0.04 1.89 1.95 3hquA1 ILE 259 HG12 -0.12 0.09 -0.29 -0.04 1.49 1.12 3hquA1 ILE 259 HG13 -0.08 -0.01 -0.08 -0.04 1.21 0.99 3hquA1 ILE 259 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 3hquA1 ILE 259 HD13 -0.06 0.06 -0.13 -0.04 0.88 0.71 3hquA1 GLU 260 H 0.04 0.15 0.19 -0.55 8.60 8.43 3hquA1 GLU 260 HA 0.05 0.17 0.67 -0.75 4.29 4.42 3hquA1 GLU 260 HB2 0.03 0.09 0.07 -0.04 2.09 2.24 3hquA1 GLU 260 HB3 0.03 -0.04 0.14 -0.04 1.99 2.08 3hquA1 GLU 260 HG2 0.01 -0.18 -0.13 -0.04 2.34 2.00 3hquA1 GLU 260 HG3 0.02 0.07 0.06 -0.04 2.34 2.45 3hquA1 GLY 261 H 0.01 0.00 -0.01 -0.55 8.43 7.89 3hquA1 GLY 261 HA2 -0.00 0.02 0.26 -0.51 4.01 3.78 3hquA1 GLY 261 HA3 0.00 0.27 0.71 -0.51 4.01 4.48 3hquA1 LYS 262 H 0.01 0.05 -0.24 -0.55 8.42 7.68 3hquA1 LYS 262 HA 0.00 0.21 0.74 -0.75 4.32 4.52 3hquA1 LYS 262 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.77 3hquA1 LYS 262 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 3hquA1 LYS 262 HG2 0.00 0.04 -0.10 -0.04 1.46 1.37 3hquA1 LYS 262 HG3 0.01 0.02 -0.18 -0.04 1.46 1.26 3hquA1 LYS 262 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 3hquA1 LYS 262 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3hquA1 LYS 262 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 3hquA1 LYS 262 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 3hquA1 GLU 263 H 0.00 -0.14 -0.14 -0.55 8.60 7.77 3hquA1 GLU 263 HA 0.01 0.18 0.49 -0.75 4.29 4.22 3hquA1 GLU 263 HB2 0.00 -0.10 -0.02 -0.04 2.09 1.93 3hquA1 GLU 263 HB3 0.00 0.20 0.01 -0.04 1.99 2.16 3hquA1 GLU 263 HG2 0.01 0.14 0.05 -0.04 2.34 2.50 3hquA1 GLU 263 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 3hquA1 PRO 264 HA 0.00 -0.03 0.48 -0.51 4.44 4.38 3hquA1 PRO 264 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 3hquA1 PRO 264 HB3 0.00 0.05 0.12 -0.04 2.02 2.16 3hquA1 PRO 264 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 3hquA1 PRO 264 HG3 0.01 0.08 0.09 -0.04 2.03 2.16 3hquA1 PRO 264 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 3hquA1 PRO 264 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 3hquA1 GLY 265 H 0.00 0.09 0.20 -0.55 8.43 8.18 3hquA1 GLY 265 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 3hquA1 GLY 265 HA3 0.01 0.22 0.58 -0.51 4.01 4.31 3hquA1 CYS 266 H 0.00 0.29 -0.14 -0.55 8.50 8.10 3hquA1 CYS 266 HA -0.00 0.15 0.73 -0.75 4.58 4.70 3hquA1 CYS 266 HB2 -0.00 0.22 -0.13 -0.04 2.97 3.01 3hquA1 CYS 266 HB3 -0.01 -0.15 0.09 -0.04 2.97 2.86 3hquA1 GLU 267 H -0.00 0.08 0.03 -0.55 8.60 8.16 3hquA1 GLU 267 HA -0.01 0.25 0.40 -0.75 4.29 4.17 3hquA1 GLU 267 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.10 3hquA1 GLU 267 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 3hquA1 GLU 267 HG2 -0.00 0.07 0.03 -0.04 2.34 2.39 3hquA1 GLU 267 HG3 -0.00 0.10 0.04 -0.04 2.34 2.44 3hquA1 THR 268 H -0.01 0.14 -0.16 -0.55 8.28 7.70 3hquA1 THR 268 HA -0.03 0.12 0.41 -0.75 4.39 4.14 3hquA1 THR 268 HB -0.01 0.03 -0.16 -0.04 4.32 4.14 3hquA1 THR 268 HG23 -0.02 0.02 0.01 -0.04 1.22 1.18 3hquA1 ILE 269 H -0.02 0.11 -0.40 -0.55 8.25 7.39 3hquA1 ILE 269 HA -0.05 0.06 0.44 -0.75 4.18 3.88 3hquA1 ILE 269 HB -0.02 0.15 0.13 -0.04 1.89 2.11 3hquA1 ILE 269 HG12 -0.01 0.03 -0.00 -0.04 1.49 1.46 3hquA1 ILE 269 HG13 -0.01 -0.10 0.00 -0.04 1.21 1.06 3hquA1 ILE 269 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.70 3hquA1 ILE 269 HD13 -0.02 0.02 -0.06 -0.04 0.88 0.78 3hquA1 GLY 270 H -0.02 0.61 -0.06 -0.55 8.43 8.41 3hquA1 GLY 270 HA2 -0.01 -0.04 0.44 -0.51 4.01 3.89 3hquA1 GLY 270 HA3 -0.01 0.30 0.42 -0.51 4.01 4.21 3hquA1 LEU 271 H -0.03 0.31 -0.31 -0.55 8.37 7.79 3hquA1 LEU 271 HA -0.03 0.04 0.45 -0.75 4.35 4.05 3hquA1 LEU 271 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 3hquA1 LEU 271 HB3 -0.06 0.13 0.13 -0.04 1.64 1.80 3hquA1 LEU 271 HG -0.05 -0.02 0.06 -0.04 1.64 1.59 3hquA1 LEU 271 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3hquA1 LEU 271 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 3hquA1 LEU 272 H -0.08 0.46 -0.22 -0.55 8.37 7.99 3hquA1 LEU 272 HA -0.12 0.02 0.42 -0.75 4.35 3.92 3hquA1 LEU 272 HB2 -0.23 -0.02 0.10 -0.04 1.64 1.45 3hquA1 LEU 272 HB3 -0.12 0.21 0.20 -0.04 1.64 1.89 3hquA1 LEU 272 HG -0.16 0.00 -0.30 -0.04 1.64 1.13 3hquA1 LEU 272 HD13 -0.57 -0.02 -0.04 -0.04 0.93 0.26 3hquA1 LEU 272 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 3hquA1 MET 273 H -0.04 0.53 -0.17 -0.55 8.47 8.24 3hquA1 MET 273 HA -0.01 0.01 0.38 -0.75 4.52 4.15 3hquA1 MET 273 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 3hquA1 MET 273 HB3 0.00 -0.00 -0.00 -0.04 2.03 1.98 3hquA1 MET 273 HG2 -0.04 -0.03 -0.06 -0.04 2.63 2.46 3hquA1 MET 273 HG3 -0.04 0.13 0.00 -0.04 2.56 2.61 3hquA1 MET 273 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 3hquA1 SER 274 H -0.01 0.45 -0.24 -0.55 8.46 8.12 3hquA1 SER 274 HA 0.02 0.04 0.44 -0.75 4.49 4.24 3hquA1 SER 274 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 3hquA1 SER 274 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.85 3hquA1 SER 275 H 0.01 0.43 -0.31 -0.55 8.46 8.04 3hquA1 SER 275 HA 0.04 0.00 0.48 -0.75 4.49 4.25 3hquA1 SER 275 HB2 0.09 0.12 0.14 -0.04 3.95 4.26 3hquA1 SER 275 HB3 0.03 -0.04 0.03 -0.04 3.93 3.91 3hquA1 MET 276 H 0.09 0.55 -0.15 -0.55 8.47 8.41 3hquA1 MET 276 HA 0.10 0.02 0.40 -0.75 4.52 4.29 3hquA1 MET 276 HB2 0.12 0.13 0.10 -0.04 2.15 2.46 3hquA1 MET 276 HB3 0.16 -0.05 -0.05 -0.04 2.03 2.05 3hquA1 MET 276 HG2 -0.14 -0.05 -0.06 -0.04 2.63 2.33 3hquA1 MET 276 HG3 0.00 0.22 -0.00 -0.04 2.56 2.74 3hquA1 MET 276 HE3 -0.18 -0.00 -0.17 -0.04 2.10 1.71 3hquA1 ASP 277 H 0.10 0.56 -0.23 -0.55 8.40 8.28 3hquA1 ASP 277 HA 0.09 -0.02 0.32 -0.75 4.63 4.27 3hquA1 ASP 277 HB2 0.05 0.12 0.17 -0.04 2.71 3.01 3hquA1 ASP 277 HB3 0.06 -0.05 -0.03 -0.04 2.70 2.64 3hquA1 ASP 278 H -0.00 0.52 -0.22 -0.55 8.40 8.15 3hquA1 ASP 278 HA -0.20 0.02 0.40 -0.75 4.63 4.09 3hquA1 ASP 278 HB2 -0.02 0.12 0.14 -0.04 2.71 2.91 3hquA1 ASP 278 HB3 -0.19 -0.10 0.00 -0.04 2.70 2.37 3hquA1 LEU 279 H 0.01 0.45 -0.25 -0.55 8.37 8.04 3hquA1 LEU 279 HA 0.05 -0.02 0.33 -0.75 4.35 3.95 3hquA1 LEU 279 HB2 0.07 0.17 0.14 -0.04 1.64 1.98 3hquA1 LEU 279 HB3 -0.05 -0.04 -0.12 -0.04 1.64 1.40 3hquA1 LEU 279 HG 0.22 0.04 0.05 -0.04 1.64 1.91 3hquA1 LEU 279 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 3hquA1 LEU 279 HD23 0.12 -0.02 -0.03 -0.04 0.89 0.93 3hquA1 ILE 280 H -0.14 0.57 -0.13 -0.55 8.25 8.01 3hquA1 ILE 280 HA -0.23 0.00 0.35 -0.75 4.18 3.54 3hquA1 ILE 280 HB -0.39 0.11 0.09 -0.04 1.89 1.66 3hquA1 ILE 280 HG12 -0.40 0.13 -0.02 -0.04 1.49 1.16 3hquA1 ILE 280 HG13 -2.12 -0.05 -0.10 -0.04 1.21 -1.10 3hquA1 ILE 280 HG23 -0.29 -0.02 -0.21 -0.04 0.93 0.37 3hquA1 ILE 280 HD13 -0.29 -0.02 -0.08 -0.04 0.88 0.45 3hquA1 ARG 281 H -0.13 0.76 -0.14 -0.55 8.46 8.41 3hquA1 ARG 281 HA -0.04 -0.01 0.34 -0.75 4.34 3.87 3hquA1 ARG 281 HB2 -0.08 0.09 0.09 -0.04 1.90 1.96 3hquA1 ARG 281 HB3 -0.23 0.10 0.17 -0.04 1.80 1.80 3hquA1 ARG 281 HG2 -0.03 -0.01 -0.13 -0.04 1.67 1.46 3hquA1 ARG 281 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.62 3hquA1 ARG 281 HD2 -0.11 -0.02 -0.02 -0.04 3.22 3.03 3hquA1 ARG 281 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3hquA1 HIS 282 H -0.14 0.58 -0.24 -0.55 8.41 8.07 3hquA1 HIS 282 HA -0.01 0.01 0.45 -0.75 4.63 4.33 3hquA1 HIS 282 HB2 -0.02 0.15 0.07 -0.04 3.26 3.42 3hquA1 HIS 282 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.14 3hquA1 HIS 282 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 3hquA1 HIS 282 HE1 0.01 -0.11 -0.00 -0.04 7.75 7.60 3hquA1 CYS 283 H -0.01 0.46 -0.57 -0.55 8.50 7.83 3hquA1 CYS 283 HA -0.00 0.09 0.57 -0.75 4.58 4.49 3hquA1 CYS 283 HB2 -0.09 0.13 0.13 -0.04 2.97 3.11 3hquA1 CYS 283 HB3 -0.06 -0.17 0.12 -0.04 2.97 2.83 3hquA1 ASN 284 H 0.03 0.34 -0.56 -0.55 8.53 7.80 3hquA1 ASN 284 HA 0.03 -0.10 0.40 -0.75 4.76 4.33 3hquA1 ASN 284 HB2 0.03 0.16 0.19 -0.04 2.88 3.22 3hquA1 ASN 284 HB3 0.03 -0.00 0.15 -0.04 2.79 2.93 3hquA1 ASN 284 HD21 0.03 -0.05 -0.07 -0.04 7.03 6.90 3hquA1 ASN 284 HD22 0.03 0.01 -0.03 -0.04 7.74 7.70 3hquA1 GLY 285 H 0.06 0.09 0.27 -0.55 8.43 8.30 3hquA1 GLY 285 HA2 0.04 0.11 0.34 -0.51 4.01 3.98 3hquA1 GLY 285 HA3 0.03 0.06 0.50 -0.51 4.01 4.09 3hquA1 LYS 286 H 0.04 0.33 -0.14 -0.55 8.42 8.10 3hquA1 LYS 286 HA 0.02 0.24 0.95 -0.75 4.32 4.78 3hquA1 LYS 286 HB2 0.01 0.01 -0.09 -0.04 1.87 1.76 3hquA1 LYS 286 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 3hquA1 LYS 286 HG2 0.01 0.08 -0.26 -0.04 1.46 1.25 3hquA1 LYS 286 HG3 0.01 0.14 -0.38 -0.04 1.46 1.19 3hquA1 LYS 286 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 3hquA1 LYS 286 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 3hquA1 LYS 286 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 3hquA1 LYS 286 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 3hquA1 LEU 287 H 0.10 0.11 0.07 -0.55 8.37 8.11 3hquA1 LEU 287 HA 0.25 0.10 0.63 -0.75 4.35 4.57 3hquA1 LEU 287 HB2 0.27 -0.06 0.16 -0.04 1.64 1.96 3hquA1 LEU 287 HB3 0.53 -0.04 0.00 -0.04 1.64 2.09 3hquA1 LEU 287 HG 0.01 0.11 0.04 -0.04 1.64 1.77 3hquA1 LEU 287 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3hquA1 LEU 287 HD23 -0.12 0.01 -0.10 -0.04 0.89 0.64 3hquA1 GLY 288 H 0.20 0.26 0.09 -0.55 8.43 8.43 3hquA1 GLY 288 HA2 -0.09 0.10 0.29 -0.51 4.01 3.80 3hquA1 GLY 288 HA3 -0.33 -0.07 0.41 -0.51 4.01 3.52 3hquA1 SER 289 H -0.55 0.07 0.13 -0.55 8.46 7.56 3hquA1 SER 289 HA -0.09 0.29 0.71 -0.75 4.49 4.64 3hquA1 SER 289 HB2 -0.11 -0.00 0.16 -0.04 3.95 3.95 3hquA1 SER 289 HB3 -0.14 0.04 0.01 -0.04 3.93 3.81 3hquA1 TYR 290 H -0.20 0.31 -0.14 -0.55 8.29 7.71 3hquA1 TYR 290 HA 0.02 -0.01 0.51 -0.75 4.56 4.32 3hquA1 TYR 290 HB2 0.09 0.20 0.04 -0.04 3.06 3.35 3hquA1 TYR 290 HB3 0.08 -0.14 -0.01 -0.04 2.98 2.87 3hquA1 TYR 290 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 3hquA1 TYR 290 HE2 -0.64 0.03 -0.03 -0.04 6.85 6.16 3hquA1 LYS 291 H 0.20 0.03 0.11 -0.55 8.42 8.20 3hquA1 LYS 291 HA 0.10 0.19 0.80 -0.75 4.32 4.65 3hquA1 LYS 291 HB2 0.06 0.15 -0.01 -0.04 1.87 2.04 3hquA1 LYS 291 HB3 0.08 -0.14 0.19 -0.04 1.79 1.89 3hquA1 LYS 291 HG2 0.07 -0.11 -0.14 -0.04 1.46 1.23 3hquA1 LYS 291 HG3 0.06 0.10 -0.07 -0.04 1.46 1.51 3hquA1 LYS 291 HD2 0.04 0.06 -0.01 -0.04 1.69 1.74 3hquA1 LYS 291 HD3 0.04 -0.05 0.00 -0.04 1.68 1.63 3hquA1 LYS 291 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 3hquA1 LYS 291 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 3hquA1 ILE 292 H 0.11 0.21 0.02 -0.55 8.25 8.03 3hquA1 ILE 292 HA 0.15 0.30 0.85 -0.75 4.18 4.72 3hquA1 ILE 292 HB 0.07 0.05 0.08 -0.04 1.89 2.05 3hquA1 ILE 292 HG12 0.15 -0.00 -0.22 -0.04 1.49 1.37 3hquA1 ILE 292 HG13 0.14 -0.16 -0.15 -0.04 1.21 1.00 3hquA1 ILE 292 HG23 0.20 0.02 -0.10 -0.04 0.93 1.01 3hquA1 ILE 292 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 3hquA1 ASN 293 H 0.15 0.23 0.34 -0.55 8.53 8.70 3hquA1 ASN 293 HA 0.08 0.22 0.88 -0.75 4.76 5.19 3hquA1 ASN 293 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 3hquA1 ASN 293 HB3 0.06 -0.01 0.02 -0.04 2.79 2.82 3hquA1 ASN 293 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 3hquA1 ASN 293 HD22 0.01 0.03 -0.03 -0.04 7.74 7.70 3hquA1 GLY 294 H 0.22 0.18 0.20 -0.55 8.43 8.49 3hquA1 GLY 294 HA2 0.16 0.13 0.42 -0.51 4.01 4.21 3hquA1 GLY 294 HA3 0.16 0.10 0.38 -0.51 4.01 4.14 3hquA1 ARG 295 H 0.18 0.30 0.23 -0.55 8.46 8.61 3hquA1 ARG 295 HA 0.03 0.14 1.00 -0.75 4.34 4.75 3hquA1 ARG 295 HB2 -0.47 0.03 0.09 -0.04 1.90 1.50 3hquA1 ARG 295 HB3 -0.40 -0.08 -0.17 -0.04 1.80 1.11 3hquA1 ARG 295 HG2 0.06 -0.10 -0.07 -0.04 1.67 1.52 3hquA1 ARG 295 HG3 0.01 0.09 -0.18 -0.04 1.67 1.55 3hquA1 ARG 295 HD2 -0.15 0.14 -0.06 -0.04 3.22 3.10 3hquA1 ARG 295 HD3 -0.17 -0.07 -0.11 -0.04 3.22 2.83 3hquA1 THR 296 H -0.06 0.33 0.30 -0.55 8.28 8.30 3hquA1 THR 296 HA 0.23 0.09 0.65 -0.75 4.39 4.61 3hquA1 THR 296 HB 0.25 -0.05 0.19 -0.04 4.32 4.67 3hquA1 THR 296 HG23 0.09 0.03 0.03 -0.04 1.22 1.33 3hquA1 LYS 297 H 0.13 0.05 0.14 -0.55 8.42 8.19 3hquA1 LYS 297 HA 0.10 0.11 0.56 -0.75 4.32 4.34 3hquA1 LYS 297 HB2 0.34 -0.05 -0.01 -0.04 1.87 2.11 3hquA1 LYS 297 HB3 0.23 0.13 -0.05 -0.04 1.79 2.05 3hquA1 LYS 297 HG2 0.06 -0.00 -0.01 -0.04 1.46 1.47 3hquA1 LYS 297 HG3 0.03 -0.02 0.02 -0.04 1.46 1.46 3hquA1 LYS 297 HD2 -0.08 0.01 -0.03 -0.04 1.69 1.54 3hquA1 LYS 297 HD3 0.13 -0.02 -0.17 -0.04 1.68 1.57 3hquA1 LYS 297 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hquA1 LYS 297 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.86 3hquA1 ALA 298 H 0.10 0.53 0.29 -0.55 8.40 8.78 3hquA1 ALA 298 HA -0.03 0.30 0.77 -0.75 4.34 4.63 3hquA1 ALA 298 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 3hquA1 MET 299 H -0.19 0.89 0.40 -0.55 8.47 9.02 3hquA1 MET 299 HA -0.75 0.17 1.00 -0.75 4.52 4.18 3hquA1 MET 299 HB2 -1.18 0.01 0.01 -0.04 2.15 0.95 3hquA1 MET 299 HB3 -0.37 -0.04 0.18 -0.04 2.03 1.76 3hquA1 MET 299 HG2 -0.48 0.01 -0.38 -0.04 2.63 1.75 3hquA1 MET 299 HG3 -1.31 -0.02 -0.09 -0.04 2.56 1.09 3hquA1 MET 299 HE3 -0.01 -0.01 -0.12 -0.04 2.10 1.92 3hquA1 VAL 300 H -0.37 0.65 0.30 -0.55 8.24 8.27 3hquA1 VAL 300 HA -0.11 0.16 1.03 -0.75 4.13 4.46 3hquA1 VAL 300 HB -0.33 0.00 0.16 -0.04 2.12 1.91 3hquA1 VAL 300 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 3hquA1 VAL 300 HG23 -0.12 -0.01 -0.04 -0.04 0.95 0.74 3hquA1 ALA 301 H 0.01 0.59 0.39 -0.55 8.40 8.85 3hquA1 ALA 301 HA 0.08 0.40 1.22 -0.75 4.34 5.28 3hquA1 ALA 301 HB3 -0.08 -0.03 -0.06 -0.04 1.41 1.19 3hquA1 CYS 302 H -0.08 0.67 0.27 -0.55 8.50 8.81 3hquA1 CYS 302 HA -0.23 0.36 0.96 -0.75 4.58 4.91 3hquA1 CYS 302 HB2 -0.44 -0.01 -0.15 -0.04 2.97 2.33 3hquA1 CYS 302 HB3 -0.67 -0.01 0.07 -0.04 2.97 2.32 3hquA1 TYR 303 H 0.04 0.64 0.22 -0.55 8.29 8.65 3hquA1 TYR 303 HA -0.07 0.04 0.61 -0.75 4.56 4.38 3hquA1 TYR 303 HB2 -0.10 0.04 0.25 -0.04 3.06 3.21 3hquA1 TYR 303 HB3 -0.05 0.01 0.09 -0.04 2.98 2.99 3hquA1 TYR 303 HD2 -0.04 0.07 -0.10 -0.04 7.15 7.04 3hquA1 TYR 303 HE2 0.08 0.08 -0.24 -0.04 6.85 6.74 3hquA1 PRO 304 HA -0.10 0.04 0.32 -0.51 4.44 4.20 3hquA1 PRO 304 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.24 3hquA1 PRO 304 HB3 -0.06 0.09 0.05 -0.04 2.02 2.07 3hquA1 PRO 304 HG2 -0.00 -0.21 0.02 -0.04 2.03 1.80 3hquA1 PRO 304 HG3 -0.03 0.25 0.02 -0.04 2.03 2.24 3hquA1 PRO 304 HD2 -0.02 -0.08 0.06 -0.04 3.68 3.61 3hquA1 PRO 304 HD3 -0.13 0.37 0.15 -0.04 3.65 4.01 3hquA1 GLY 305 H 0.04 0.02 -0.46 -0.55 8.43 7.49 3hquA1 GLY 305 HA2 0.05 0.07 -0.28 -0.51 4.01 3.34 3hquA1 GLY 305 HA3 0.05 0.09 0.15 -0.51 4.01 3.79 3hquA1 ASN 306 H 0.01 -0.02 -0.06 -0.55 8.53 7.90 3hquA1 ASN 306 HA 0.05 0.25 0.78 -0.75 4.76 5.09 3hquA1 ASN 306 HB2 0.03 0.02 0.17 -0.04 2.88 3.06 3hquA1 ASN 306 HB3 0.02 0.04 -0.03 -0.04 2.79 2.79 3hquA1 ASN 306 HD21 0.00 0.50 0.18 -0.04 7.03 7.67 3hquA1 ASN 306 HD22 0.01 -0.03 0.08 -0.04 7.74 7.76 3hquA1 GLY 307 H -0.17 0.59 -0.31 -0.55 8.43 8.00 3hquA1 GLY 307 HA2 -0.80 0.00 0.03 -0.51 4.01 2.73 3hquA1 GLY 307 HA3 -0.06 0.11 0.43 -0.51 4.01 3.98 3hquA1 THR 308 H -0.05 -0.02 -0.21 -0.55 8.28 7.46 3hquA1 THR 308 HA -0.01 0.18 0.69 -0.75 4.39 4.50 3hquA1 THR 308 HB 0.05 0.02 0.08 -0.04 4.32 4.44 3hquA1 THR 308 HG23 0.00 0.06 -0.20 -0.04 1.22 1.05 3hquA1 GLY 309 H 0.04 0.13 0.06 -0.55 8.43 8.11 3hquA1 GLY 309 HA2 -0.04 0.15 0.56 -0.51 4.01 4.17 3hquA1 GLY 309 HA3 -0.01 0.17 0.16 -0.51 4.01 3.82 3hquA1 TYR 310 H 0.13 0.78 0.24 -0.55 8.29 8.88 3hquA1 TYR 310 HA 0.09 0.08 0.81 -0.75 4.56 4.78 3hquA1 TYR 310 HB2 0.26 -0.02 -0.19 -0.04 3.06 3.07 3hquA1 TYR 310 HB3 0.14 -0.12 0.10 -0.04 2.98 3.06 3hquA1 TYR 310 HD2 0.09 0.19 -0.13 -0.04 7.15 7.26 3hquA1 TYR 310 HE2 -0.42 -0.00 -0.08 -0.04 6.85 6.31 3hquA1 VAL 311 H -0.20 0.10 0.09 -0.55 8.24 7.67 3hquA1 VAL 311 HA 0.07 0.01 0.36 -0.75 4.13 3.81 3hquA1 VAL 311 HB 0.02 0.03 0.11 -0.04 2.12 2.23 3hquA1 VAL 311 HG13 -0.08 -0.01 0.06 -0.04 0.97 0.90 3hquA1 VAL 311 HG23 -0.07 0.03 -0.13 -0.04 0.95 0.74 3hquA1 ARG 312 H 0.09 0.02 0.15 -0.55 8.46 8.17 3hquA1 ARG 312 HA 0.15 0.31 0.45 -0.75 4.34 4.49 3hquA1 ARG 312 HB2 0.04 -0.04 0.06 -0.04 1.90 1.93 3hquA1 ARG 312 HB3 0.01 -0.06 0.11 -0.04 1.80 1.81 3hquA1 ARG 312 HG2 -0.02 0.03 -0.22 -0.04 1.67 1.42 3hquA1 ARG 312 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 3hquA1 ARG 312 HD2 -0.31 -0.02 -0.06 -0.04 3.22 2.79 3hquA1 ARG 312 HD3 -0.11 -0.04 -0.07 -0.04 3.22 2.95 3hquA1 HIS 313 H -0.20 0.67 0.48 -0.55 8.41 8.81 3hquA1 HIS 313 HA 0.02 0.07 0.56 -0.75 4.63 4.53 3hquA1 HIS 313 HB2 0.08 -0.04 0.05 -0.04 3.26 3.30 3hquA1 HIS 313 HB3 0.13 0.09 -0.31 -0.04 3.20 3.06 3hquA1 HIS 313 HD2 0.07 0.04 -0.49 -0.04 6.97 6.54 3hquA1 HIS 313 HE1 -0.25 -0.09 -0.20 -0.04 7.75 7.17 3hquA1 VAL 314 H 0.13 0.24 0.11 -0.55 8.24 8.18 3hquA1 VAL 314 HA 0.07 0.27 0.71 -0.75 4.13 4.43 3hquA1 VAL 314 HB 0.09 -0.05 0.01 -0.04 2.12 2.13 3hquA1 VAL 314 HG13 0.13 0.01 -0.53 -0.04 0.97 0.54 3hquA1 VAL 314 HG23 0.07 0.02 -0.18 -0.04 0.95 0.81 3hquA1 ASP 315 H 0.37 0.28 0.04 -0.55 8.40 8.54 3hquA1 ASP 315 HA 0.33 0.03 0.35 -0.75 4.63 4.58 3hquA1 ASP 315 HB2 0.43 0.13 0.18 -0.04 2.71 3.40 3hquA1 ASP 315 HB3 0.24 -0.08 -0.06 -0.04 2.70 2.75 3hquA1 ASN 316 H 0.14 0.66 -0.08 -0.55 8.53 8.70 3hquA1 ASN 316 HA -0.02 0.22 0.87 -0.75 4.76 5.08 3hquA1 ASN 316 HB2 -0.11 0.00 -0.07 -0.04 2.88 2.66 3hquA1 ASN 316 HB3 0.03 0.11 -0.02 -0.04 2.79 2.86 3hquA1 ASN 316 HD21 0.02 -0.23 -0.02 -0.04 7.03 6.77 3hquA1 ASN 316 HD22 0.01 0.61 0.03 -0.04 7.74 8.35 3hquA1 PRO 317 HA 0.06 0.05 0.57 -0.51 4.44 4.61 3hquA1 PRO 317 HB2 0.04 0.05 0.01 -0.04 2.28 2.33 3hquA1 PRO 317 HB3 0.06 0.03 0.02 -0.04 2.02 2.08 3hquA1 PRO 317 HG2 0.03 0.00 -0.01 -0.04 2.03 2.01 3hquA1 PRO 317 HG3 0.05 0.09 0.01 -0.04 2.03 2.15 3hquA1 PRO 317 HD2 0.02 0.12 0.07 -0.04 3.68 3.86 3hquA1 PRO 317 HD3 0.08 0.47 -0.40 -0.04 3.65 3.76 3hquA1 ASN 318 H 0.02 0.10 -0.18 -0.55 8.53 7.93 3hquA1 ASN 318 HA 0.02 0.29 0.98 -0.75 4.76 5.30 3hquA1 ASN 318 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 3hquA1 ASN 318 HB3 0.01 0.07 0.14 -0.04 2.79 2.96 3hquA1 ASN 318 HD21 0.01 0.02 -0.05 -0.04 7.03 6.98 3hquA1 ASN 318 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 3hquA1 GLY 319 H 0.03 0.17 -0.32 -0.55 8.43 7.77 3hquA1 GLY 319 HA2 0.03 -0.05 0.26 -0.51 4.01 3.74 3hquA1 GLY 319 HA3 0.02 0.11 0.30 -0.51 4.01 3.94 3hquA1 ASP 320 H 0.01 0.04 -0.13 -0.55 8.40 7.77 3hquA1 ASP 320 HA 0.02 0.33 0.71 -0.75 4.63 4.94 3hquA1 ASP 320 HB2 0.02 0.04 0.12 -0.04 2.71 2.86 3hquA1 ASP 320 HB3 -0.01 0.08 -0.02 -0.04 2.70 2.71 3hquA1 GLY 321 H 0.06 0.03 -0.45 -0.55 8.43 7.52 3hquA1 GLY 321 HA2 0.12 -0.08 0.05 -0.51 4.01 3.59 3hquA1 GLY 321 HA3 0.26 0.27 0.68 -0.51 4.01 4.71 3hquA1 ARG 322 H 0.02 0.10 -0.29 -0.55 8.46 7.74 3hquA1 ARG 322 HA -0.19 0.20 0.51 -0.75 4.34 4.11 3hquA1 ARG 322 HB2 -0.19 -0.03 0.01 -0.04 1.90 1.65 3hquA1 ARG 322 HB3 -0.12 0.03 -0.11 -0.04 1.80 1.56 3hquA1 ARG 322 HG2 -0.85 0.03 -0.23 -0.04 1.67 0.57 3hquA1 ARG 322 HG3 -0.24 0.01 -0.18 -0.04 1.67 1.21 3hquA1 ARG 322 HD2 -1.20 -0.01 -0.10 -0.04 3.22 1.87 3hquA1 ARG 322 HD3 -0.52 0.02 -0.09 -0.04 3.22 2.59 3hquA1 CYS 323 H -0.02 0.52 0.42 -0.55 8.50 8.87 3hquA1 CYS 323 HA -0.06 0.15 0.97 -0.75 4.58 4.89 3hquA1 CYS 323 HB2 -0.98 -0.00 0.07 -0.04 2.97 2.02 3hquA1 CYS 323 HB3 -0.45 -0.04 0.01 -0.04 2.97 2.45 3hquA1 VAL 324 H 0.11 0.31 0.25 -0.55 8.24 8.36 3hquA1 VAL 324 HA 0.18 0.24 1.03 -0.75 4.13 4.82 3hquA1 VAL 324 HB 0.19 -0.08 0.08 -0.04 2.12 2.27 3hquA1 VAL 324 HG13 0.08 0.02 -0.19 -0.04 0.97 0.83 3hquA1 VAL 324 HG23 0.25 -0.01 -0.23 -0.04 0.95 0.92 3hquA1 THR 325 H -0.23 0.73 0.29 -0.55 8.28 8.52 3hquA1 THR 325 HA -0.48 0.10 0.93 -0.75 4.39 4.19 3hquA1 THR 325 HB -1.73 0.07 0.06 -0.04 4.32 2.68 3hquA1 THR 325 HG23 -0.83 -0.01 -0.19 -0.04 1.22 0.15 3hquA1 CYS 326 H -0.64 0.49 0.32 -0.55 8.50 8.12 3hquA1 CYS 326 HA -0.66 0.47 1.13 -0.75 4.58 4.76 3hquA1 CYS 326 HB2 -0.17 -0.05 -0.07 -0.04 2.97 2.64 3hquA1 CYS 326 HB3 -0.21 0.03 0.20 -0.04 2.97 2.94 3hquA1 ILE 327 H -0.52 0.55 0.31 -0.55 8.25 8.04 3hquA1 ILE 327 HA -0.45 0.38 1.22 -0.75 4.18 4.57 3hquA1 ILE 327 HB -0.45 -0.02 0.01 -0.04 1.89 1.38 3hquA1 ILE 327 HG12 -0.42 0.00 -0.19 -0.04 1.49 0.84 3hquA1 ILE 327 HG13 -0.49 -0.11 -0.53 -0.04 1.21 0.04 3hquA1 ILE 327 HG23 -0.82 -0.01 -0.25 -0.04 0.93 -0.20 3hquA1 ILE 327 HD13 0.01 0.01 -0.18 -0.04 0.88 0.68 3hquA1 TYR 328 H -0.29 0.61 0.37 -0.55 8.29 8.43 3hquA1 TYR 328 HA -0.33 0.32 1.14 -0.75 4.56 4.94 3hquA1 TYR 328 HB2 -0.22 -0.00 -0.00 -0.04 3.06 2.79 3hquA1 TYR 328 HB3 -0.20 -0.05 0.17 -0.04 2.98 2.85 3hquA1 TYR 328 HD2 -0.09 -0.00 -0.16 -0.04 7.15 6.85 3hquA1 TYR 328 HE2 -0.01 -0.06 -0.14 -0.04 6.85 6.60 3hquA1 TYR 329 H -0.45 0.70 0.31 -0.55 8.29 8.30 3hquA1 TYR 329 HA -0.25 0.19 0.97 -0.75 4.56 4.71 3hquA1 TYR 329 HB2 -0.28 0.20 0.04 -0.04 3.06 2.98 3hquA1 TYR 329 HB3 -0.25 0.11 -0.14 -0.04 2.98 2.66 3hquA1 TYR 329 HD2 -0.20 0.10 -0.04 -0.04 7.15 6.96 3hquA1 TYR 329 HE2 -0.14 0.01 -0.16 -0.04 6.85 6.52 3hquA1 LEU 330 H 0.00 0.41 0.06 -0.55 8.37 8.30 3hquA1 LEU 330 HA -0.16 -0.08 0.86 -0.75 4.35 4.21 3hquA1 LEU 330 HB2 0.15 -0.01 0.21 -0.04 1.64 1.94 3hquA1 LEU 330 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 3hquA1 LEU 330 HG 0.12 0.06 -0.10 -0.04 1.64 1.68 3hquA1 LEU 330 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 3hquA1 LEU 330 HD23 0.01 -0.03 -0.34 -0.04 0.89 0.49 3hquA1 ASN 331 H 0.10 0.28 -0.24 -0.55 8.53 8.12 3hquA1 ASN 331 HA 0.27 0.19 1.04 -0.75 4.76 5.51 3hquA1 ASN 331 HB2 0.01 0.14 0.19 -0.04 2.88 3.18 3hquA1 ASN 331 HB3 0.45 0.09 0.04 -0.04 2.79 3.32 3hquA1 ASN 331 HD21 -0.20 0.19 0.14 -0.04 7.03 7.13 3hquA1 ASN 331 HD22 -0.42 0.50 0.21 -0.04 7.74 7.99 3hquA1 LYS 332 H 0.18 0.23 0.10 -0.55 8.42 8.38 3hquA1 LYS 332 HA 0.03 -0.07 0.42 -0.75 4.32 3.94 3hquA1 LYS 332 HB2 -0.02 0.06 0.12 -0.04 1.87 1.99 3hquA1 LYS 332 HB3 -0.08 0.06 -0.07 -0.04 1.79 1.66 3hquA1 LYS 332 HG2 -0.67 -0.01 -0.01 -0.04 1.46 0.72 3hquA1 LYS 332 HG3 -0.34 0.04 0.01 -0.04 1.46 1.14 3hquA1 LYS 332 HD2 -0.27 0.02 0.04 -0.04 1.69 1.44 3hquA1 LYS 332 HD3 -0.73 -0.06 0.01 -0.04 1.68 0.86 3hquA1 LYS 332 HE2 -1.38 -0.03 -0.04 -0.04 2.99 1.50 3hquA1 LYS 332 HE3 -0.41 0.05 -0.01 -0.04 2.99 2.57 3hquA1 ASP 333 H 0.04 0.07 0.18 -0.55 8.40 8.13 3hquA1 ASP 333 HA 0.05 0.01 0.33 -0.75 4.63 4.27 3hquA1 ASP 333 HB2 -0.00 0.12 -0.07 -0.04 2.71 2.72 3hquA1 ASP 333 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 3hquA1 TRP 334 H 0.27 0.08 -0.25 -0.55 7.97 7.53 3hquA1 TRP 334 HA -0.00 0.13 0.51 -0.75 4.62 4.50 3hquA1 TRP 334 HB2 0.01 0.11 -0.11 -0.04 3.23 3.20 3hquA1 TRP 334 HB3 -0.02 -0.12 -0.05 -0.04 3.23 3.00 3hquA1 TRP 334 HD1 -0.06 -0.20 -0.40 -0.04 7.22 6.53 3hquA1 TRP 334 HE1 -0.06 0.35 -0.16 -0.04 10.20 10.29 3hquA1 TRP 334 HE3 0.01 -0.03 -0.08 -0.04 7.59 7.44 3hquA1 TRP 334 HZ2 -0.06 0.11 -0.49 -0.04 7.44 6.95 3hquA1 TRP 334 HZ3 -0.03 0.34 -0.31 -0.04 7.13 7.09 3hquA1 TRP 334 HH2 -0.05 0.17 -0.16 -0.04 7.19 7.11 3hquA1 ASP 335 H -0.64 0.26 0.09 -0.55 8.40 7.57 3hquA1 ASP 335 HA -0.04 0.14 0.85 -0.75 4.63 4.83 3hquA1 ASP 335 HB2 -0.12 0.13 -0.06 -0.04 2.71 2.62 3hquA1 ASP 335 HB3 -0.22 -0.00 0.19 -0.04 2.70 2.63 3hquA1 ALA 336 H 0.10 0.25 0.00 -0.55 8.40 8.20 3hquA1 ALA 336 HA 0.14 0.26 0.37 -0.75 4.34 4.36 3hquA1 ALA 336 HB3 0.16 0.01 -0.02 -0.04 1.41 1.52 3hquA1 LYS 337 H -0.03 0.04 -0.32 -0.55 8.42 7.57 3hquA1 LYS 337 HA -0.00 0.10 0.35 -0.75 4.32 4.02 3hquA1 LYS 337 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.82 3hquA1 LYS 337 HB3 -0.04 0.03 -0.05 -0.04 1.79 1.68 3hquA1 LYS 337 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3hquA1 LYS 337 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 3hquA1 LYS 337 HD2 -0.03 0.05 0.03 -0.04 1.69 1.70 3hquA1 LYS 337 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 3hquA1 LYS 337 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 3hquA1 LYS 337 HE3 -0.04 -0.02 -0.16 -0.04 2.99 2.73 3hquA1 VAL 338 H -0.13 0.20 -0.26 -0.55 8.24 7.50 3hquA1 VAL 338 HA -0.09 0.28 1.05 -0.75 4.13 4.62 3hquA1 VAL 338 HB -0.12 0.03 0.05 -0.04 2.12 2.04 3hquA1 VAL 338 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.70 3hquA1 VAL 338 HG23 -0.19 0.01 -0.05 -0.04 0.95 0.67 3hquA1 SER 339 H -0.27 0.45 0.16 -0.55 8.46 8.26 3hquA1 SER 339 HA -0.07 0.20 0.79 -0.75 4.49 4.65 3hquA1 SER 339 HB2 -1.31 0.02 -0.07 -0.04 3.95 2.55 3hquA1 SER 339 HB3 -1.02 -0.05 -0.01 -0.04 3.93 2.81 3hquA1 GLY 340 H 0.04 0.32 -0.06 -0.55 8.43 8.18 3hquA1 GLY 340 HA2 0.15 0.05 0.31 -0.51 4.01 4.01 3hquA1 GLY 340 HA3 0.20 0.22 0.49 -0.51 4.01 4.41 3hquA1 GLY 341 H 0.06 0.52 -0.06 -0.55 8.43 8.41 3hquA1 GLY 341 HA2 -0.09 0.32 0.19 -0.51 4.01 3.92 3hquA1 GLY 341 HA3 0.12 -0.00 0.31 -0.51 4.01 3.92 3hquA1 ILE 342 H 0.02 0.00 -0.25 -0.55 8.25 7.47 3hquA1 ILE 342 HA -0.10 0.09 0.41 -0.75 4.18 3.83 3hquA1 ILE 342 HB -0.04 -0.05 -0.05 -0.04 1.89 1.71 3hquA1 ILE 342 HG12 0.07 -0.01 -0.17 -0.04 1.49 1.34 3hquA1 ILE 342 HG13 0.02 0.02 -0.13 -0.04 1.21 1.08 3hquA1 ILE 342 HG23 -0.08 -0.01 -0.38 -0.04 0.93 0.42 3hquA1 ILE 342 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 3hquA1 LEU 343 H -0.17 0.68 0.29 -0.55 8.37 8.63 3hquA1 LEU 343 HA -0.09 0.18 0.85 -0.75 4.35 4.54 3hquA1 LEU 343 HB2 -0.12 0.01 0.07 -0.04 1.64 1.56 3hquA1 LEU 343 HB3 -0.12 -0.07 0.21 -0.04 1.64 1.62 3hquA1 LEU 343 HG 0.05 -0.04 -0.11 -0.04 1.64 1.50 3hquA1 LEU 343 HD13 -0.07 -0.02 -0.15 -0.04 0.93 0.65 3hquA1 LEU 343 HD23 -0.05 0.05 -0.26 -0.04 0.89 0.58 3hquA1 ARG 344 H -0.13 0.71 0.27 -0.55 8.46 8.77 3hquA1 ARG 344 HA -0.25 0.29 1.10 -0.75 4.34 4.73 3hquA1 ARG 344 HB2 -0.30 -0.07 -0.12 -0.04 1.90 1.36 3hquA1 ARG 344 HB3 -0.32 -0.02 0.06 -0.04 1.80 1.48 3hquA1 ARG 344 HG2 -1.63 0.00 -0.38 -0.04 1.67 -0.38 3hquA1 ARG 344 HG3 -0.69 0.05 -0.21 -0.04 1.67 0.78 3hquA1 ARG 344 HD2 -0.54 -0.03 -0.13 -0.04 3.22 2.48 3hquA1 ARG 344 HD3 -1.75 0.03 -0.16 -0.04 3.22 1.30 3hquA1 ILE 345 H -0.27 0.69 0.33 -0.55 8.25 8.45 3hquA1 ILE 345 HA -0.19 0.22 0.96 -0.75 4.18 4.41 3hquA1 ILE 345 HB -0.17 -0.08 0.12 -0.04 1.89 1.72 3hquA1 ILE 345 HG12 -0.43 0.03 -0.21 -0.04 1.49 0.83 3hquA1 ILE 345 HG13 -0.25 -0.00 -0.21 -0.04 1.21 0.71 3hquA1 ILE 345 HG23 -0.17 0.03 -0.18 -0.04 0.93 0.57 3hquA1 ILE 345 HD13 -0.47 -0.01 -0.12 -0.04 0.88 0.24 3hquA1 PHE 346 H 0.16 0.82 0.18 -0.55 8.34 8.95 3hquA1 PHE 346 HA 0.13 0.14 0.96 -0.75 4.62 5.10 3hquA1 PHE 346 HB2 0.05 -0.01 0.16 -0.04 3.15 3.31 3hquA1 PHE 346 HB3 0.09 0.09 0.01 -0.04 3.06 3.22 3hquA1 PHE 346 HD2 0.11 0.13 -0.23 -0.04 7.28 7.26 3hquA1 PHE 346 HE2 -0.17 -0.05 -0.18 -0.04 7.38 6.94 3hquA1 PHE 346 HZ -0.18 -0.06 -0.14 -0.04 7.32 6.90 3hquA1 PRO 347 HA 0.12 0.18 0.56 -0.51 4.44 4.79 3hquA1 PRO 347 HB2 0.08 -0.03 -0.01 -0.04 2.28 2.27 3hquA1 PRO 347 HB3 0.10 0.06 0.06 -0.04 2.02 2.20 3hquA1 PRO 347 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.96 3hquA1 PRO 347 HG3 0.03 0.02 -0.04 -0.04 2.03 2.00 3hquA1 PRO 347 HD2 0.08 0.19 0.14 -0.04 3.68 4.05 3hquA1 PRO 347 HD3 0.02 0.16 -0.34 -0.04 3.65 3.45 3hquA1 GLU 348 H 0.12 0.42 0.38 -0.55 8.60 8.98 3hquA1 GLU 348 HA 0.09 0.13 0.48 -0.75 4.29 4.23 3hquA1 GLU 348 HB2 0.08 0.09 0.18 -0.04 2.09 2.40 3hquA1 GLU 348 HB3 0.11 0.01 0.33 -0.04 1.99 2.39 3hquA1 GLU 348 HG2 0.07 -0.06 -0.11 -0.04 2.34 2.20 3hquA1 GLU 348 HG3 0.06 -0.01 -0.20 -0.04 2.34 2.14 3hquA1 GLY 349 H 0.09 0.10 -0.06 -0.55 8.43 8.01 3hquA1 GLY 349 HA2 0.05 0.12 0.70 -0.51 4.01 4.38 3hquA1 GLY 349 HA3 0.06 -0.04 0.39 -0.51 4.01 3.91 3hquA1 LYS 350 H 0.07 0.59 -0.60 -0.55 8.42 7.93 3hquA1 LYS 350 HA 0.04 -0.04 0.60 -0.75 4.32 4.17 3hquA1 LYS 350 HB2 0.07 0.13 -0.25 -0.04 1.87 1.78 3hquA1 LYS 350 HB3 0.04 -0.01 -0.10 -0.04 1.79 1.68 3hquA1 LYS 350 HG2 0.05 0.27 -0.12 -0.04 1.46 1.62 3hquA1 LYS 350 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.34 3hquA1 LYS 350 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3hquA1 LYS 350 HD3 0.01 -0.21 0.11 -0.04 1.68 1.55 3hquA1 LYS 350 HE2 0.03 0.04 0.18 -0.04 2.99 3.20 3hquA1 LYS 350 HE3 0.04 0.06 0.11 -0.04 2.99 3.15 3hquA1 ALA 351 H 0.02 0.03 0.16 -0.55 8.40 8.06 3hquA1 ALA 351 HA 0.04 0.16 0.63 -0.75 4.34 4.41 3hquA1 ALA 351 HB3 0.00 -0.02 0.09 -0.04 1.41 1.43 3hquA1 GLN 352 H -0.03 -0.07 0.04 -0.55 8.47 7.86 3hquA1 GLN 352 HA -0.29 0.11 0.58 -0.75 4.36 4.01 3hquA1 GLN 352 HB2 -0.09 -0.05 0.09 -0.04 2.15 2.05 3hquA1 GLN 352 HB3 -0.20 0.11 0.10 -0.04 2.02 1.99 3hquA1 GLN 352 HG2 -0.19 -0.00 -0.01 -0.04 2.40 2.16 3hquA1 GLN 352 HG3 -0.11 -0.03 0.04 -0.04 2.39 2.25 3hquA1 GLN 352 HE21 -0.23 -0.02 0.03 -0.04 6.97 6.72 3hquA1 GLN 352 HE22 -0.25 -0.00 0.02 -0.04 7.69 7.41 3hquA1 PHE 353 H -0.70 0.13 0.20 -0.55 8.34 7.42 3hquA1 PHE 353 HA -0.06 0.28 0.90 -0.75 4.62 4.99 3hquA1 PHE 353 HB2 -0.45 0.05 -0.05 -0.04 3.15 2.66 3hquA1 PHE 353 HB3 -0.09 0.06 -0.07 -0.04 3.06 2.93 3hquA1 PHE 353 HD2 0.09 0.05 -0.24 -0.04 7.28 7.14 3hquA1 PHE 353 HE2 0.05 -0.01 -0.06 -0.04 7.38 7.32 3hquA1 PHE 353 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 3hquA1 ALA 354 H -0.03 0.81 0.35 -0.55 8.40 8.99 3hquA1 ALA 354 HA 0.00 0.11 0.97 -0.75 4.34 4.67 3hquA1 ALA 354 HB3 -0.06 0.00 0.03 -0.04 1.41 1.34 3hquA1 ASP 355 H 0.01 0.18 0.15 -0.55 8.40 8.19 3hquA1 ASP 355 HA -0.08 0.28 0.89 -0.75 4.63 4.97 3hquA1 ASP 355 HB2 0.03 -0.01 0.14 -0.04 2.71 2.82 3hquA1 ASP 355 HB3 -0.01 -0.04 -0.08 -0.04 2.70 2.53 3hquA1 ILE 356 H -0.11 0.79 0.30 -0.55 8.25 8.68 3hquA1 ILE 356 HA -0.07 0.11 0.96 -0.75 4.18 4.42 3hquA1 ILE 356 HB -0.10 0.04 0.09 -0.04 1.89 1.88 3hquA1 ILE 356 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.28 3hquA1 ILE 356 HG13 -0.06 -0.03 -0.58 -0.04 1.21 0.50 3hquA1 ILE 356 HG23 -0.10 -0.01 -0.21 -0.04 0.93 0.57 3hquA1 ILE 356 HD13 -0.07 0.02 -0.15 -0.04 0.88 0.64 3hquA1 GLU 357 H -0.10 0.14 0.13 -0.55 8.60 8.23 3hquA1 GLU 357 HA -0.19 0.18 0.60 -0.75 4.29 4.13 3hquA1 GLU 357 HB2 -0.04 -0.04 0.09 -0.04 2.09 2.07 3hquA1 GLU 357 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 3hquA1 GLU 357 HG2 0.04 0.02 -0.09 -0.04 2.34 2.26 3hquA1 GLU 357 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 3hquA1 PRO 358 HA -1.80 0.09 0.42 -0.51 4.44 2.65 3hquA1 PRO 358 HB2 -0.74 -0.03 0.20 -0.04 2.28 1.66 3hquA1 PRO 358 HB3 -0.86 0.07 0.08 -0.04 2.02 1.27 3hquA1 PRO 358 HG2 -1.91 -0.07 -0.02 -0.04 2.03 -0.01 3hquA1 PRO 358 HG3 -1.14 0.19 0.07 -0.04 2.03 1.11 3hquA1 PRO 358 HD2 -0.40 -0.02 0.09 -0.04 3.68 3.30 3hquA1 PRO 358 HD3 -0.50 0.32 0.24 -0.04 3.65 3.68 3hquA1 LYS 359 H -0.29 0.57 -0.28 -0.55 8.42 7.86 3hquA1 LYS 359 HA 0.02 0.12 0.41 -0.75 4.32 4.11 3hquA1 LYS 359 HB2 -0.03 0.03 0.05 -0.04 1.87 1.88 3hquA1 LYS 359 HB3 0.06 0.03 0.00 -0.04 1.79 1.84 3hquA1 LYS 359 HG2 0.10 0.02 0.02 -0.04 1.46 1.56 3hquA1 LYS 359 HG3 -0.01 -0.04 -0.08 -0.04 1.46 1.29 3hquA1 LYS 359 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 3hquA1 LYS 359 HD3 0.06 -0.02 0.02 -0.04 1.68 1.70 3hquA1 LYS 359 HE2 0.07 0.04 0.03 -0.04 2.99 3.08 3hquA1 LYS 359 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 3hquA1 PHE 360 H 0.23 0.22 0.10 -0.55 8.34 8.33 3hquA1 PHE 360 HA -0.05 -0.05 0.22 -0.75 4.62 3.98 3hquA1 PHE 360 HB2 0.05 -0.00 -0.68 -0.04 3.15 2.47 3hquA1 PHE 360 HB3 0.04 -0.03 -0.00 -0.04 3.06 3.02 3hquA1 PHE 360 HD2 0.04 0.02 -0.27 -0.04 7.28 7.03 3hquA1 PHE 360 HE2 0.05 0.02 -0.23 -0.04 7.38 7.19 3hquA1 PHE 360 HZ 0.06 0.03 -0.14 -0.04 7.32 7.23 3hquA1 ASP 361 H -0.84 0.33 0.30 -0.55 8.40 7.64 3hquA1 ASP 361 HA -0.39 0.06 0.38 -0.75 4.63 3.93 3hquA1 ASP 361 HB2 -0.71 -0.02 -0.25 -0.04 2.71 1.69 3hquA1 ASP 361 HB3 -0.06 0.09 0.16 -0.04 2.70 2.85 3hquA1 ARG 362 H -0.23 0.44 -0.18 -0.55 8.46 7.93 3hquA1 ARG 362 HA 0.03 0.17 0.96 -0.75 4.34 4.74 3hquA1 ARG 362 HB2 0.01 -0.08 -0.05 -0.04 1.90 1.74 3hquA1 ARG 362 HB3 0.03 0.20 0.10 -0.04 1.80 2.09 3hquA1 ARG 362 HG2 0.18 -0.03 -0.35 -0.04 1.67 1.43 3hquA1 ARG 362 HG3 0.05 0.01 -0.13 -0.04 1.67 1.56 3hquA1 ARG 362 HD2 -0.10 0.09 0.07 -0.04 3.22 3.24 3hquA1 ARG 362 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.09 3hquA1 LEU 363 H 0.02 0.84 0.41 -0.55 8.37 9.09 3hquA1 LEU 363 HA -0.13 0.24 1.11 -0.75 4.35 4.82 3hquA1 LEU 363 HB2 -0.29 -0.08 -0.01 -0.04 1.64 1.23 3hquA1 LEU 363 HB3 -0.28 0.00 0.16 -0.04 1.64 1.49 3hquA1 LEU 363 HG -0.69 0.05 -0.21 -0.04 1.64 0.75 3hquA1 LEU 363 HD13 -0.41 0.02 -0.10 -0.04 0.93 0.40 3hquA1 LEU 363 HD23 -1.04 -0.01 -0.10 -0.04 0.89 -0.30 3hquA1 LEU 364 H -0.37 0.64 0.39 -0.55 8.37 8.48 3hquA1 LEU 364 HA -0.05 0.33 1.20 -0.75 4.35 5.08 3hquA1 LEU 364 HB2 0.08 -0.02 -0.10 -0.04 1.64 1.56 3hquA1 LEU 364 HB3 -0.09 -0.00 0.08 -0.04 1.64 1.59 3hquA1 LEU 364 HG 0.13 -0.01 -0.46 -0.04 1.64 1.26 3hquA1 LEU 364 HD13 0.12 0.01 -0.07 -0.04 0.93 0.95 3hquA1 LEU 364 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.89 3hquA1 PHE 365 H 0.10 0.58 0.39 -0.55 8.34 8.85 3hquA1 PHE 365 HA -0.27 0.41 1.13 -0.75 4.62 5.14 3hquA1 PHE 365 HB2 -0.18 -0.04 0.09 -0.04 3.15 2.98 3hquA1 PHE 365 HB3 -0.27 -0.02 -0.03 -0.04 3.06 2.70 3hquA1 PHE 365 HD2 -0.17 0.04 -0.13 -0.04 7.28 6.98 3hquA1 PHE 365 HE2 -0.22 -0.01 -0.14 -0.04 7.38 6.97 3hquA1 PHE 365 HZ -0.22 -0.01 -0.09 -0.04 7.32 6.96 3hquA1 PHE 366 H -0.32 0.43 0.30 -0.55 8.34 8.20 3hquA1 PHE 366 HA -0.28 0.27 0.51 -0.75 4.62 4.37 3hquA1 PHE 366 HB2 -0.06 0.14 0.18 -0.04 3.15 3.36 3hquA1 PHE 366 HB3 -0.11 0.02 0.10 -0.04 3.06 3.03 3hquA1 PHE 366 HD2 -0.07 0.17 -0.36 -0.04 7.28 6.97 3hquA1 PHE 366 HE2 -0.19 -0.03 -0.15 -0.04 7.38 6.97 3hquA1 PHE 366 HZ -0.42 -0.03 -0.15 -0.04 7.32 6.68 3hquA1 TRP 367 H -0.08 0.43 0.26 -0.55 7.97 8.04 3hquA1 TRP 367 HA 0.10 0.16 0.66 -0.75 4.62 4.78 3hquA1 TRP 367 HB2 0.16 0.03 0.15 -0.04 3.23 3.53 3hquA1 TRP 367 HB3 0.14 -0.12 0.12 -0.04 3.23 3.33 3hquA1 TRP 367 HD1 0.11 0.04 0.08 -0.04 7.22 7.42 3hquA1 TRP 367 HE1 0.07 0.19 0.00 -0.04 10.20 10.42 3hquA1 TRP 367 HE3 0.07 0.22 0.07 -0.04 7.59 7.91 3hquA1 TRP 367 HZ2 0.06 0.06 -0.24 -0.04 7.44 7.28 3hquA1 TRP 367 HZ3 0.17 -0.05 -0.15 -0.04 7.13 7.06 3hquA1 TRP 367 HH2 0.14 -0.12 -0.24 -0.04 7.19 6.94 3hquA1 SER 368 H 0.33 0.50 0.09 -0.55 8.46 8.83 3hquA1 SER 368 HA 0.38 0.16 0.46 -0.75 4.49 4.74 3hquA1 SER 368 HB2 0.15 0.22 -0.28 -0.04 3.95 4.00 3hquA1 SER 368 HB3 0.23 -0.09 -0.08 -0.04 3.93 3.95 3hquA1 ASP 369 H 0.25 0.01 -0.22 -0.55 8.40 7.90 3hquA1 ASP 369 HA 0.13 0.34 0.64 -0.75 4.63 4.99 3hquA1 ASP 369 HB2 0.08 -0.12 0.25 -0.04 2.71 2.88 3hquA1 ASP 369 HB3 0.08 0.04 0.12 -0.04 2.70 2.90 3hquA1 ARG 370 H 0.09 0.16 0.13 -0.55 8.46 8.28 3hquA1 ARG 370 HA 0.10 0.09 0.28 -0.75 4.34 4.06 3hquA1 ARG 370 HB2 0.06 -0.05 0.14 -0.04 1.90 2.01 3hquA1 ARG 370 HB3 0.06 0.06 -0.05 -0.04 1.80 1.83 3hquA1 ARG 370 HG2 0.04 0.03 0.05 -0.04 1.67 1.75 3hquA1 ARG 370 HG3 0.06 0.02 0.07 -0.04 1.67 1.78 3hquA1 ARG 370 HD2 0.06 -0.08 0.13 -0.04 3.22 3.28 3hquA1 ARG 370 HD3 0.04 0.01 0.08 -0.04 3.22 3.32 3hquA1 ARG 371 H 0.14 -0.06 -0.54 -0.55 8.46 7.45 3hquA1 ARG 371 HA 0.12 0.04 0.47 -0.75 4.34 4.23 3hquA1 ARG 371 HB2 0.28 -0.02 0.01 -0.04 1.90 2.13 3hquA1 ARG 371 HB3 0.25 0.05 0.07 -0.04 1.80 2.13 3hquA1 ARG 371 HG2 0.08 0.03 0.04 -0.04 1.67 1.78 3hquA1 ARG 371 HG3 0.07 -0.11 0.00 -0.04 1.67 1.59 3hquA1 ARG 371 HD2 0.08 0.08 0.02 -0.04 3.22 3.36 3hquA1 ARG 371 HD3 -0.06 0.01 0.01 -0.04 3.22 3.14 3hquA1 ASN 372 H 0.21 0.40 -0.34 -0.55 8.53 8.25 3hquA1 ASN 372 HA 0.13 0.30 1.04 -0.75 4.76 5.48 3hquA1 ASN 372 HB2 0.24 0.18 0.09 -0.04 2.88 3.36 3hquA1 ASN 372 HB3 -0.14 -0.06 -0.00 -0.04 2.79 2.55 3hquA1 ASN 372 HD21 0.23 0.12 0.11 -0.04 7.03 7.44 3hquA1 ASN 372 HD22 0.42 0.25 0.07 -0.04 7.74 8.44 3hquA1 PRO 373 HA 0.06 0.19 0.54 -0.51 4.44 4.72 3hquA1 PRO 373 HB2 0.15 -0.02 0.03 -0.04 2.28 2.40 3hquA1 PRO 373 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 3hquA1 PRO 373 HG2 0.07 0.02 0.05 -0.04 2.03 2.13 3hquA1 PRO 373 HG3 0.08 -0.03 -0.01 -0.04 2.03 2.03 3hquA1 PRO 373 HD2 0.17 0.51 0.18 -0.04 3.68 4.50 3hquA1 PRO 373 HD3 0.13 0.19 -0.40 -0.04 3.65 3.54 3hquA1 HIS 374 H -0.36 0.60 0.47 -0.55 8.41 8.57 3hquA1 HIS 374 HA 0.05 0.20 0.80 -0.75 4.63 4.94 3hquA1 HIS 374 HB2 -0.21 -0.05 -0.01 -0.04 3.26 2.95 3hquA1 HIS 374 HB3 -0.29 0.01 -0.16 -0.04 3.20 2.72 3hquA1 HIS 374 HD2 -0.03 -0.04 -0.26 -0.04 6.97 6.59 3hquA1 HIS 374 HE1 0.17 -0.24 -0.03 -0.04 7.75 7.61 3hquA1 GLU 375 H 0.04 0.57 0.32 -0.55 8.60 8.98 3hquA1 GLU 375 HA 0.21 0.24 0.57 -0.75 4.29 4.55 3hquA1 GLU 375 HB2 0.14 0.14 -0.05 -0.04 2.09 2.28 3hquA1 GLU 375 HB3 0.21 -0.06 -0.26 -0.04 1.99 1.83 3hquA1 GLU 375 HG2 0.10 0.10 -0.02 -0.04 2.34 2.48 3hquA1 GLU 375 HG3 0.01 -0.08 -0.28 -0.04 2.34 1.96 3hquA1 VAL 376 H 0.18 0.48 0.21 -0.55 8.24 8.56 3hquA1 VAL 376 HA -0.06 0.25 0.97 -0.75 4.13 4.53 3hquA1 VAL 376 HB 0.01 -0.14 0.09 -0.04 2.12 2.05 3hquA1 VAL 376 HG13 -0.61 0.05 -0.22 -0.04 0.97 0.15 3hquA1 VAL 376 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 3hquA1 GLN 377 H -0.08 0.71 0.16 -0.55 8.47 8.71 3hquA1 GLN 377 HA -0.02 0.08 0.45 -0.75 4.36 4.12 3hquA1 GLN 377 HB2 -0.03 -0.20 0.11 -0.04 2.15 1.99 3hquA1 GLN 377 HB3 -0.00 0.06 0.06 -0.04 2.02 2.09 3hquA1 GLN 377 HG2 -0.03 0.01 -0.07 -0.04 2.40 2.27 3hquA1 GLN 377 HG3 -0.07 0.08 -0.06 -0.04 2.39 2.30 3hquA1 GLN 377 HE21 -0.08 -0.01 -0.08 -0.04 6.97 6.76 3hquA1 GLN 377 HE22 -0.11 0.02 -0.09 -0.04 7.69 7.46 3hquA1 PRO 378 HA -0.13 0.10 -0.26 -0.51 4.44 3.64 3hquA1 PRO 378 HB2 -0.10 -0.05 -0.02 -0.04 2.28 2.07 3hquA1 PRO 378 HB3 -0.19 0.34 -0.08 -0.04 2.02 2.05 3hquA1 PRO 378 HG2 0.02 0.03 0.03 -0.04 2.03 2.07 3hquA1 PRO 378 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 3hquA1 PRO 378 HD2 0.01 0.07 0.13 -0.04 3.68 3.85 3hquA1 PRO 378 HD3 -0.01 0.12 0.18 -0.04 3.65 3.90 3hquA1 ALA 379 H -0.18 0.56 0.10 -0.55 8.40 8.33 3hquA1 ALA 379 HA -0.01 0.29 1.01 -0.75 4.34 4.87 3hquA1 ALA 379 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 3hquA1 TYR 380 H 0.09 0.74 0.24 -0.55 8.29 8.81 3hquA1 TYR 380 HA 0.03 0.15 0.71 -0.75 4.56 4.69 3hquA1 TYR 380 HB2 -0.05 0.06 0.11 -0.04 3.06 3.14 3hquA1 TYR 380 HB3 -0.03 0.00 0.17 -0.04 2.98 3.08 3hquA1 TYR 380 HD2 -0.00 0.05 -0.23 -0.04 7.15 6.93 3hquA1 TYR 380 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 3hquA1 ALA 381 H 0.17 0.18 -0.06 -0.55 8.40 8.14 3hquA1 ALA 381 HA 0.04 0.18 0.77 -0.75 4.34 4.59 3hquA1 ALA 381 HB3 -0.23 0.00 -0.04 -0.04 1.41 1.10 3hquA1 THR 382 H 0.08 0.12 0.05 -0.55 8.28 7.98 3hquA1 THR 382 HA -0.04 0.16 0.27 -0.75 4.39 4.03 3hquA1 THR 382 HB 0.05 -0.07 0.10 -0.04 4.32 4.36 3hquA1 THR 382 HG23 -0.39 -0.02 -0.19 -0.04 1.22 0.57 3hquA1 ARG 383 H -0.13 0.69 0.30 -0.55 8.46 8.77 3hquA1 ARG 383 HA -0.18 0.08 0.91 -0.75 4.34 4.40 3hquA1 ARG 383 HB2 -0.24 0.11 -0.04 -0.04 1.90 1.68 3hquA1 ARG 383 HB3 -0.03 -0.09 0.23 -0.04 1.80 1.86 3hquA1 ARG 383 HG2 -0.20 -0.05 -0.29 -0.04 1.67 1.10 3hquA1 ARG 383 HG3 -0.84 0.02 -0.00 -0.04 1.67 0.81 3hquA1 ARG 383 HD2 -0.41 0.01 0.02 -0.04 3.22 2.80 3hquA1 ARG 383 HD3 -0.41 -0.10 -0.01 -0.04 3.22 2.66 3hquA1 TYR 384 H -0.00 0.14 0.11 -0.55 8.29 7.99 3hquA1 TYR 384 HA -0.00 0.45 1.13 -0.75 4.56 5.38 3hquA1 TYR 384 HB2 0.03 -0.07 0.03 -0.04 3.06 3.00 3hquA1 TYR 384 HB3 0.03 0.01 -0.00 -0.04 2.98 2.97 3hquA1 TYR 384 HD2 0.00 0.07 -0.09 -0.04 7.15 7.10 3hquA1 TYR 384 HE2 -0.27 0.01 -0.12 -0.04 6.85 6.43 3hquA1 ALA 385 H 0.14 0.60 0.42 -0.55 8.40 9.01 3hquA1 ALA 385 HA -0.09 0.20 0.75 -0.75 4.34 4.44 3hquA1 ALA 385 HB3 -0.06 0.00 -0.10 -0.04 1.41 1.21 3hquA1 ILE 386 H -0.21 0.49 0.32 -0.55 8.25 8.30 3hquA1 ILE 386 HA -0.13 0.20 1.02 -0.75 4.18 4.52 3hquA1 ILE 386 HB 0.00 -0.03 0.16 -0.04 1.89 1.98 3hquA1 ILE 386 HG12 -0.02 0.04 -0.05 -0.04 1.49 1.42 3hquA1 ILE 386 HG13 0.03 -0.03 -0.38 -0.04 1.21 0.78 3hquA1 ILE 386 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 3hquA1 ILE 386 HD13 0.05 -0.01 -0.09 -0.04 0.88 0.79 3hquA1 THR 387 H -0.28 0.77 0.32 -0.55 8.28 8.55 3hquA1 THR 387 HA -0.47 0.42 1.30 -0.75 4.39 4.88 3hquA1 THR 387 HB -0.58 -0.01 0.12 -0.04 4.32 3.82 3hquA1 THR 387 HG23 -1.51 -0.01 -0.18 -0.04 1.22 -0.51 3hquA1 VAL 388 H -0.60 0.70 0.40 -0.55 8.24 8.19 3hquA1 VAL 388 HA -0.25 0.21 0.82 -0.75 4.13 4.16 3hquA1 VAL 388 HB -0.27 -0.01 0.06 -0.04 2.12 1.86 3hquA1 VAL 388 HG13 -0.53 0.02 -0.22 -0.04 0.97 0.19 3hquA1 VAL 388 HG23 -0.14 0.00 -0.26 -0.04 0.95 0.51 3hquA1 TRP 389 H 0.02 0.18 0.18 -0.55 7.97 7.80 3hquA1 TRP 389 HA -0.24 0.30 1.14 -0.75 4.62 5.07 3hquA1 TRP 389 HB2 -0.30 -0.04 0.12 -0.04 3.23 2.96 3hquA1 TRP 389 HB3 -0.38 -0.00 -0.06 -0.04 3.23 2.74 3hquA1 TRP 389 HD1 -0.13 0.01 -0.20 -0.04 7.22 6.85 3hquA1 TRP 389 HE1 -0.01 0.03 -0.09 -0.04 10.20 10.08 3hquA1 TRP 389 HE3 0.06 -0.02 -0.02 -0.04 7.59 7.56 3hquA1 TRP 389 HZ2 0.07 0.04 -0.09 -0.04 7.44 7.42 3hquA1 TRP 389 HZ3 0.23 0.01 -0.07 -0.04 7.13 7.27 3hquA1 TRP 389 HH2 0.02 0.02 -0.08 -0.04 7.19 7.11 3hquA1 TYR 390 H 0.10 0.65 0.36 -0.55 8.29 8.85 3hquA1 TYR 390 HA -0.01 0.22 1.00 -0.75 4.56 5.02 3hquA1 TYR 390 HB2 0.02 -0.06 0.15 -0.04 3.06 3.13 3hquA1 TYR 390 HB3 0.04 0.03 0.04 -0.04 2.98 3.05 3hquA1 TYR 390 HD2 0.02 0.05 -0.14 -0.04 7.15 7.03 3hquA1 TYR 390 HE2 -0.02 0.01 -0.16 -0.04 6.85 6.64 3hquA1 PHE 391 H 0.26 0.99 0.41 -0.55 8.34 9.45 3hquA1 PHE 391 HA 0.06 0.18 0.82 -0.75 4.62 4.92 3hquA1 PHE 391 HB2 0.05 -0.05 -0.03 -0.04 3.15 3.08 3hquA1 PHE 391 HB3 0.03 0.03 -0.17 -0.04 3.06 2.91 3hquA1 PHE 391 HD2 0.01 -0.06 -0.45 -0.04 7.28 6.74 3hquA1 PHE 391 HE2 -0.03 0.08 -0.32 -0.04 7.38 7.07 3hquA1 PHE 391 HZ -0.05 0.00 -0.12 -0.04 7.32 7.12 3hquA1 ASP 392 H 0.15 0.70 0.32 -0.55 8.40 9.03 3hquA1 ASP 392 HA 0.13 0.14 0.67 -0.75 4.63 4.80 3hquA1 ASP 392 HB2 -0.10 0.05 0.08 -0.04 2.71 2.69 3hquA1 ASP 392 HB3 0.04 0.04 0.20 -0.04 2.70 2.94 3hquA1 ALA 393 H 0.11 0.75 0.33 -0.55 8.40 9.04 3hquA1 ALA 393 HA 0.05 0.04 0.32 -0.75 4.34 4.00 3hquA1 ALA 393 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 3hquA1 ASP 394 H 0.08 0.06 -0.13 -0.55 8.40 7.86 3hquA1 ASP 394 HA 0.03 0.16 0.55 -0.75 4.63 4.62 3hquA1 ASP 394 HB2 0.04 0.04 0.07 -0.04 2.71 2.83 3hquA1 ASP 394 HB3 0.07 -0.05 0.07 -0.04 2.70 2.74 3hquA1 GLU 395 H 0.08 0.04 -0.08 -0.55 8.60 8.11 3hquA1 GLU 395 HA 0.05 0.10 0.32 -0.75 4.29 4.00 3hquA1 GLU 395 HB2 0.08 -0.03 0.08 -0.04 2.09 2.18 3hquA1 GLU 395 HB3 0.08 0.02 0.07 -0.04 1.99 2.12 3hquA1 GLU 395 HG2 0.05 0.11 -0.23 -0.04 2.34 2.23 3hquA1 GLU 395 HG3 0.05 0.07 -0.00 -0.04 2.34 2.41 3hquA1 ARG 396 H 0.07 0.47 -0.22 -0.55 8.46 8.23 3hquA1 ARG 396 HA 0.02 0.12 0.29 -0.75 4.34 4.01 3hquA1 ARG 396 HB2 0.05 -0.09 0.02 -0.04 1.90 1.84 3hquA1 ARG 396 HB3 0.01 0.08 0.00 -0.04 1.80 1.85 3hquA1 ARG 396 HG2 -0.25 -0.05 -0.13 -0.04 1.67 1.19 3hquA1 ARG 396 HG3 -0.12 0.06 -0.44 -0.04 1.67 1.13 3hquA1 ARG 396 HD2 -0.17 0.01 0.01 -0.04 3.22 3.04 3hquA1 ARG 396 HD3 -0.45 0.00 -0.01 -0.04 3.22 2.72 3hquA1 ALA 397 H 0.01 0.43 -0.16 -0.55 8.40 8.13 3hquA1 ALA 397 HA -0.03 0.02 0.40 -0.75 4.34 3.97 3hquA1 ALA 397 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 3hquA1 ARG 398 H 0.01 0.39 -0.35 -0.55 8.46 7.95 3hquA1 ARG 398 HA -0.01 0.15 0.78 -0.75 4.34 4.51 3hquA1 ARG 398 HB2 0.00 -0.06 0.06 -0.04 1.90 1.87 3hquA1 ARG 398 HB3 0.00 -0.02 -0.01 -0.04 1.80 1.73 3hquA1 ARG 398 HG2 0.02 0.20 0.05 -0.04 1.67 1.90 3hquA1 ARG 398 HG3 0.01 0.01 -0.20 -0.04 1.67 1.45 3hquA1 ARG 398 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 3hquA1 ARG 398 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 3hquA1 ALA 399 H -0.01 0.34 -0.34 -0.55 8.40 7.84 3hquA1 ALA 399 HA 0.00 0.10 0.42 -0.75 4.34 4.11 3hquA1 ALA 399 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 3hquA1 LYS 400 H -0.02 0.14 -0.35 -0.55 8.42 7.64 3hquA1 LYS 400 HA -0.02 0.19 0.75 -0.75 4.32 4.49 3hquA1 LYS 400 HB2 -0.02 0.02 0.01 -0.04 1.87 1.83 3hquA1 LYS 400 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.87 3hquA1 LYS 400 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.35 3hquA1 LYS 400 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.34 3hquA1 LYS 400 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.62 3hquA1 LYS 400 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 3hquA1 LYS 400 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3hquA1 LYS 400 HE3 -0.06 0.03 -0.02 -0.04 2.99 2.90 3hquA1 VAL 401 H -0.01 0.50 -0.21 -0.55 8.24 7.97 3hquA1 VAL 401 HA -0.01 0.20 0.88 -0.75 4.13 4.45 3hquA1 VAL 401 HB -0.01 -0.05 0.13 -0.04 2.12 2.16 3hquA1 VAL 401 HG13 -0.01 -0.03 -0.20 -0.04 0.97 0.70 3hquA1 VAL 401 HG23 -0.01 -0.02 -0.06 -0.04 0.95 0.83 3hquA1 LYS 402 H -0.00 0.22 -0.02 -0.55 8.42 8.06 3hquA1 LYS 402 HA 0.00 0.17 0.57 -0.75 4.32 4.30 3hquA1 LYS 402 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 3hquA1 LYS 402 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.73 3hquA1 LYS 402 HG2 0.01 -0.03 -0.05 -0.04 1.46 1.34 3hquA1 LYS 402 HG3 0.00 0.12 0.08 -0.04 1.46 1.62 3hquA1 LYS 402 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 3hquA1 LYS 402 HD3 0.01 -0.09 0.00 -0.04 1.68 1.56 3hquA1 LYS 402 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 3hquA1 LYS 402 HE3 0.01 0.03 0.09 -0.04 2.99 3.09