============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 -1.608 -1.724 -5.332 -99.200 -91.000 TYR 13 0.840 9.167 18.267 1.214 -99.200 -91.000 PHE 18 1.000 20.504 13.931 1.143 -99.200 -91.000 PHE 20 1.000 14.373 17.270 -6.736 -99.200 -91.000 TRP 23 1.040 16.464 20.762 -9.837 -99.200 -91.000 TRP6 23 1.020 16.425 18.653 -10.914 -99.200 -91.000 TYR 25 0.840 19.308 19.940 -14.629 -99.200 -91.000 PHE 37 1.000 7.301 14.155 -10.529 -99.200 -91.000 TYR 38 0.840 12.847 8.921 -6.281 -99.200 -91.000 PHE 49 1.000 5.791 8.935 -2.545 -99.200 -91.000 HIS 50 0.900 1.389 6.310 -4.029 -99.200 -91.000 TRP 58 1.040 11.288 17.960 -15.338 -99.200 -91.000 TRP6 58 1.020 9.057 18.183 -14.577 -99.200 -91.000 TRP 65 1.040 1.777 19.750 -7.230 -99.200 -91.000 TRP6 65 1.020 1.214 17.742 -6.120 -99.200 -91.000 HIS 68 0.900 3.207 12.980 -10.069 -99.200 -91.000 TRP 71 1.040 3.771 13.652 -19.499 -99.200 -91.000 TRP6 71 1.020 3.584 12.840 -21.710 -99.200 -91.000 TYR 72 0.840 4.091 9.009 -15.295 -99.200 -91.000 TYR 77 0.840 2.407 12.722 -3.261 -99.200 -91.000 TYR 86 0.840 -3.898 19.560 -10.412 -99.200 -91.000 HIS 91 0.900 -5.190 13.623 -18.294 -99.200 -91.000 HIS 94 0.900 -6.093 14.639 -23.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hl5A1 SER 253 HA 0.09 0.06 0.05 -0.75 4.49 3.93 3hl5A1 SER 253 HB2 0.05 0.05 0.14 -0.04 3.95 4.15 3hl5A1 SER 253 HB3 0.07 -0.07 0.04 -0.04 3.93 3.94 3hl5A1 HIS 254 H 0.18 0.19 0.09 -0.55 8.41 8.33 3hl5A1 HIS 254 HA 0.05 0.07 0.52 -0.75 4.63 4.52 3hl5A1 HIS 254 HB2 0.03 0.04 0.12 -0.04 3.26 3.42 3hl5A1 HIS 254 HB3 0.02 0.15 0.06 -0.04 3.20 3.39 3hl5A1 HIS 254 HD2 0.02 0.04 0.03 -0.04 6.97 7.02 3hl5A1 HIS 254 HE1 0.02 0.02 0.03 -0.04 7.75 7.77 3hl5A1 MET 255 H -0.51 0.11 0.17 -0.55 8.47 7.68 3hl5A1 MET 255 HA 0.17 0.09 0.50 -0.75 4.52 4.53 3hl5A1 MET 255 HB2 -0.10 -0.02 0.08 -0.04 2.15 2.06 3hl5A1 MET 255 HB3 0.04 0.00 0.07 -0.04 2.03 2.10 3hl5A1 MET 255 HG2 -0.07 0.05 0.01 -0.04 2.63 2.58 3hl5A1 MET 255 HG3 -0.10 -0.00 0.05 -0.04 2.56 2.46 3hl5A1 MET 255 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 3hl5A1 LEU 256 H 0.59 0.01 -0.16 -0.55 8.37 8.26 3hl5A1 LEU 256 HA 0.05 0.15 0.73 -0.75 4.35 4.53 3hl5A1 LEU 256 HB2 0.20 -0.07 0.05 -0.04 1.64 1.78 3hl5A1 LEU 256 HB3 0.08 -0.02 0.08 -0.04 1.64 1.74 3hl5A1 LEU 256 HG -0.02 0.22 -0.12 -0.04 1.64 1.68 3hl5A1 LEU 256 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3hl5A1 LEU 256 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 3hl5A1 PRO 257 HA -0.69 0.13 0.52 -0.51 4.44 3.89 3hl5A1 PRO 257 HB2 0.03 -0.02 -0.21 -0.04 2.28 2.04 3hl5A1 PRO 257 HB3 -0.30 -0.06 -0.00 -0.04 2.02 1.62 3hl5A1 PRO 257 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 3hl5A1 PRO 257 HG3 0.14 0.02 0.04 -0.04 2.03 2.19 3hl5A1 PRO 257 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 3hl5A1 PRO 257 HD3 -0.08 0.26 0.18 -0.04 3.65 3.97 3hl5A1 ARG 258 H -0.16 0.43 0.34 -0.55 8.46 8.52 3hl5A1 ARG 258 HA -0.05 0.07 0.53 -0.75 4.34 4.15 3hl5A1 ARG 258 HB2 -0.03 -0.03 -0.09 -0.04 1.90 1.71 3hl5A1 ARG 258 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.67 3hl5A1 ARG 258 HG2 -0.04 -0.02 -0.00 -0.04 1.67 1.57 3hl5A1 ARG 258 HG3 -0.04 0.21 -0.01 -0.04 1.67 1.79 3hl5A1 ARG 258 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 3hl5A1 ARG 258 HD3 -0.02 -0.06 -0.26 -0.04 3.22 2.83 3hl5A1 ASN 259 H 0.04 0.59 -0.01 -0.55 8.53 8.61 3hl5A1 ASN 259 HA 0.02 0.24 0.95 -0.75 4.76 5.21 3hl5A1 ASN 259 HB2 0.10 0.07 -0.13 -0.04 2.88 2.87 3hl5A1 ASN 259 HB3 0.14 -0.04 0.16 -0.04 2.79 3.02 3hl5A1 ASN 259 HD21 -0.18 0.02 -0.09 -0.04 7.03 6.74 3hl5A1 ASN 259 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 3hl5A1 PRO 260 HA 0.05 0.05 0.42 -0.51 4.44 4.45 3hl5A1 PRO 260 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 3hl5A1 PRO 260 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 3hl5A1 PRO 260 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 3hl5A1 PRO 260 HG3 0.01 0.09 -0.02 -0.04 2.03 2.08 3hl5A1 PRO 260 HD2 -0.00 0.11 0.08 -0.04 3.68 3.83 3hl5A1 PRO 260 HD3 0.01 0.33 -0.52 -0.04 3.65 3.42 3hl5A1 SER 261 H -0.04 0.17 -0.29 -0.55 8.46 7.75 3hl5A1 SER 261 HA -0.08 0.07 0.42 -0.75 4.49 4.14 3hl5A1 SER 261 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 3hl5A1 SER 261 HB3 -0.07 0.01 0.06 -0.04 3.93 3.89 3hl5A1 MET 262 H -0.11 0.45 -0.41 -0.55 8.47 7.86 3hl5A1 MET 262 HA -0.26 0.15 0.78 -0.75 4.52 4.45 3hl5A1 MET 262 HB2 -0.28 0.06 0.03 -0.04 2.15 1.92 3hl5A1 MET 262 HB3 -0.35 -0.01 0.07 -0.04 2.03 1.70 3hl5A1 MET 262 HG2 -0.47 -0.07 -0.31 -0.04 2.63 1.74 3hl5A1 MET 262 HG3 -1.69 0.01 -0.10 -0.04 2.56 0.74 3hl5A1 MET 262 HE3 -0.22 0.01 -0.07 -0.04 2.10 1.77 3hl5A1 ALA 263 H -0.18 0.43 -0.24 -0.55 8.40 7.86 3hl5A1 ALA 263 HA -1.61 0.04 0.42 -0.75 4.34 2.43 3hl5A1 ALA 263 HB3 -0.08 0.00 0.09 -0.04 1.41 1.38 3hl5A1 ASP 264 H -0.21 0.14 -0.21 -0.55 8.40 7.58 3hl5A1 ASP 264 HA -0.09 0.06 0.48 -0.75 4.63 4.33 3hl5A1 ASP 264 HB2 -0.09 0.10 0.09 -0.04 2.71 2.77 3hl5A1 ASP 264 HB3 -0.12 0.03 0.11 -0.04 2.70 2.67 3hl5A1 TYR 265 H 0.07 0.20 0.21 -0.55 8.29 8.23 3hl5A1 TYR 265 HA -0.08 0.20 0.47 -0.75 4.56 4.39 3hl5A1 TYR 265 HB2 0.02 0.12 0.13 -0.04 3.06 3.29 3hl5A1 TYR 265 HB3 -0.00 -0.05 0.13 -0.04 2.98 3.02 3hl5A1 TYR 265 HD2 0.03 0.08 -0.18 -0.04 7.15 7.04 3hl5A1 TYR 265 HE2 0.02 0.01 -0.08 -0.04 6.85 6.75 3hl5A1 GLU 266 H 0.03 0.09 -0.21 -0.55 8.60 7.97 3hl5A1 GLU 266 HA -0.20 0.08 0.45 -0.75 4.29 3.86 3hl5A1 GLU 266 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.04 3hl5A1 GLU 266 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 3hl5A1 GLU 266 HG2 0.14 -0.05 0.02 -0.04 2.34 2.41 3hl5A1 GLU 266 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 3hl5A1 ALA 267 H -0.11 0.13 -0.30 -0.55 8.40 7.57 3hl5A1 ALA 267 HA -0.11 0.05 0.49 -0.75 4.34 4.00 3hl5A1 ALA 267 HB3 -0.16 0.04 0.11 -0.04 1.41 1.36 3hl5A1 ARG 268 H -0.16 0.33 -0.28 -0.55 8.46 7.81 3hl5A1 ARG 268 HA -0.02 0.03 0.54 -0.75 4.34 4.14 3hl5A1 ARG 268 HB2 -0.11 0.04 0.16 -0.04 1.90 1.96 3hl5A1 ARG 268 HB3 0.12 0.18 0.05 -0.04 1.80 2.10 3hl5A1 ARG 268 HG2 -0.01 -0.12 -0.08 -0.04 1.67 1.43 3hl5A1 ARG 268 HG3 -0.16 0.16 -0.09 -0.04 1.67 1.54 3hl5A1 ARG 268 HD2 0.18 -0.01 -0.64 -0.04 3.22 2.72 3hl5A1 ARG 268 HD3 0.03 0.03 -0.09 -0.04 3.22 3.15 3hl5A1 ILE 269 H -0.31 0.58 0.04 -0.55 8.25 8.01 3hl5A1 ILE 269 HA 0.09 0.02 0.40 -0.75 4.18 3.94 3hl5A1 ILE 269 HB -0.66 0.04 0.10 -0.04 1.89 1.33 3hl5A1 ILE 269 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.37 3hl5A1 ILE 269 HG13 -0.02 0.01 -0.06 -0.04 1.21 1.10 3hl5A1 ILE 269 HG23 -0.16 0.01 0.00 -0.04 0.93 0.74 3hl5A1 ILE 269 HD13 -0.07 -0.02 -0.08 -0.04 0.88 0.68 3hl5A1 PHE 270 H 0.08 0.41 -0.38 -0.55 8.34 7.90 3hl5A1 PHE 270 HA -0.03 0.01 0.42 -0.75 4.62 4.26 3hl5A1 PHE 270 HB2 -0.06 0.04 0.12 -0.04 3.15 3.20 3hl5A1 PHE 270 HB3 -0.08 0.21 0.10 -0.04 3.06 3.25 3hl5A1 PHE 270 HD2 -0.05 0.03 -0.08 -0.04 7.28 7.15 3hl5A1 PHE 270 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 3hl5A1 PHE 270 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 3hl5A1 THR 271 H 0.01 0.42 -0.27 -0.55 8.28 7.89 3hl5A1 THR 271 HA -0.14 0.06 0.42 -0.75 4.39 3.98 3hl5A1 THR 271 HB -0.19 0.07 0.19 -0.04 4.32 4.35 3hl5A1 THR 271 HG23 0.02 0.06 0.12 -0.04 1.22 1.38 3hl5A1 PHE 272 H -0.02 0.44 -0.53 -0.55 8.34 7.68 3hl5A1 PHE 272 HA 0.01 0.07 0.73 -0.75 4.62 4.68 3hl5A1 PHE 272 HB2 -0.18 0.21 0.11 -0.04 3.15 3.24 3hl5A1 PHE 272 HB3 -0.21 -0.11 0.20 -0.04 3.06 2.90 3hl5A1 PHE 272 HD2 -0.88 0.04 0.01 -0.04 7.28 6.41 3hl5A1 PHE 272 HE2 -1.10 0.16 -0.15 -0.04 7.38 6.25 3hl5A1 PHE 272 HZ -0.42 -0.02 -0.42 -0.04 7.32 6.41 3hl5A1 GLY 273 H -0.14 0.45 -0.36 -0.55 8.43 7.84 3hl5A1 GLY 273 HA2 -0.04 0.02 0.30 -0.51 4.01 3.78 3hl5A1 GLY 273 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 3hl5A1 THR 274 H 0.06 0.06 -0.45 -0.55 8.28 7.41 3hl5A1 THR 274 HA 0.03 0.25 0.87 -0.75 4.39 4.79 3hl5A1 THR 274 HB -0.01 -0.01 0.13 -0.04 4.32 4.39 3hl5A1 THR 274 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.98 3hl5A1 TRP 275 H 0.33 0.49 -0.15 -0.55 7.97 8.10 3hl5A1 TRP 275 HA 0.03 -0.07 0.43 -0.75 4.62 4.25 3hl5A1 TRP 275 HB2 0.26 0.01 0.22 -0.04 3.23 3.67 3hl5A1 TRP 275 HB3 0.06 0.05 0.15 -0.04 3.23 3.45 3hl5A1 TRP 275 HD1 -0.03 0.03 -0.10 -0.04 7.22 7.08 3hl5A1 TRP 275 HE1 -0.09 0.34 -0.14 -0.04 10.20 10.27 3hl5A1 TRP 275 HE3 0.22 0.04 0.03 -0.04 7.59 7.84 3hl5A1 TRP 275 HZ2 -0.22 -0.04 -0.07 -0.04 7.44 7.07 3hl5A1 TRP 275 HZ3 0.12 0.03 -0.02 -0.04 7.13 7.22 3hl5A1 TRP 275 HH2 0.01 0.16 -0.11 -0.04 7.19 7.21 3hl5A1 ILE 276 H -0.79 0.03 0.21 -0.55 8.25 7.16 3hl5A1 ILE 276 HA -0.24 0.26 0.88 -0.75 4.18 4.32 3hl5A1 ILE 276 HB -0.34 -0.02 0.13 -0.04 1.89 1.62 3hl5A1 ILE 276 HG12 -0.99 -0.04 0.06 -0.04 1.49 0.48 3hl5A1 ILE 276 HG13 -1.19 -0.04 -0.22 -0.04 1.21 -0.28 3hl5A1 ILE 276 HG23 -0.19 0.07 -0.04 -0.04 0.93 0.73 3hl5A1 ILE 276 HD13 -0.35 -0.00 -0.01 -0.04 0.88 0.48 3hl5A1 TYR 277 H -1.41 -0.02 -0.01 -0.55 8.29 6.29 3hl5A1 TYR 277 HA -0.30 0.13 0.48 -0.75 4.56 4.11 3hl5A1 TYR 277 HB2 -1.12 0.06 0.02 -0.04 3.06 1.99 3hl5A1 TYR 277 HB3 -0.28 -0.07 0.09 -0.04 2.98 2.68 3hl5A1 TYR 277 HD2 -1.60 0.04 -0.00 -0.04 7.15 5.56 3hl5A1 TYR 277 HE2 -0.32 0.11 -0.10 -0.04 6.85 6.50 3hl5A1 SER 278 H 0.09 0.09 0.10 -0.55 8.46 8.19 3hl5A1 SER 278 HA 0.05 0.14 0.24 -0.75 4.49 4.17 3hl5A1 SER 278 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 3hl5A1 SER 278 HB3 0.10 -0.03 0.00 -0.04 3.93 3.97 3hl5A1 VAL 279 H 0.16 -0.01 -0.17 -0.55 8.24 7.67 3hl5A1 VAL 279 HA 0.04 0.03 0.36 -0.75 4.13 3.80 3hl5A1 VAL 279 HB -0.18 -0.02 -0.05 -0.04 2.12 1.82 3hl5A1 VAL 279 HG13 -0.55 0.05 -0.13 -0.04 0.97 0.30 3hl5A1 VAL 279 HG23 0.16 -0.00 -0.06 -0.04 0.95 1.01 3hl5A1 ASN 280 H -0.03 0.10 0.18 -0.55 8.53 8.23 3hl5A1 ASN 280 HA 0.01 0.16 0.36 -0.75 4.76 4.53 3hl5A1 ASN 280 HB2 0.00 0.14 0.17 -0.04 2.88 3.15 3hl5A1 ASN 280 HB3 -0.05 -0.08 0.18 -0.04 2.79 2.80 3hl5A1 ASN 280 HD21 0.00 0.03 0.05 -0.04 7.03 7.06 3hl5A1 ASN 280 HD22 0.01 0.13 0.07 -0.04 7.74 7.91 3hl5A1 LYS 281 H -0.13 0.24 0.19 -0.55 8.42 8.17 3hl5A1 LYS 281 HA -1.19 0.10 0.36 -0.75 4.32 2.84 3hl5A1 LYS 281 HB2 -0.76 0.02 0.09 -0.04 1.87 1.18 3hl5A1 LYS 281 HB3 -0.45 0.10 0.14 -0.04 1.79 1.54 3hl5A1 LYS 281 HG2 -0.07 -0.08 0.14 -0.04 1.46 1.41 3hl5A1 LYS 281 HG3 -0.14 -0.03 -0.05 -0.04 1.46 1.20 3hl5A1 LYS 281 HD2 0.06 0.09 -0.00 -0.04 1.69 1.79 3hl5A1 LYS 281 HD3 0.12 0.08 0.06 -0.04 1.68 1.90 3hl5A1 LYS 281 HE2 0.03 -0.04 0.01 -0.04 2.99 2.96 3hl5A1 LYS 281 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 3hl5A1 GLU 282 H -0.14 0.11 -0.05 -0.55 8.60 7.98 3hl5A1 GLU 282 HA -0.02 0.12 0.47 -0.75 4.29 4.10 3hl5A1 GLU 282 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.09 3hl5A1 GLU 282 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 3hl5A1 GLU 282 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 3hl5A1 GLU 282 HG3 0.07 0.03 0.03 -0.04 2.34 2.43 3hl5A1 GLN 283 H -0.09 0.06 -0.26 -0.55 8.47 7.64 3hl5A1 GLN 283 HA 0.05 0.08 0.42 -0.75 4.36 4.16 3hl5A1 GLN 283 HB2 -0.08 0.12 0.09 -0.04 2.15 2.24 3hl5A1 GLN 283 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 3hl5A1 GLN 283 HG2 0.10 0.04 0.02 -0.04 2.40 2.52 3hl5A1 GLN 283 HG3 0.02 -0.06 0.04 -0.04 2.39 2.34 3hl5A1 GLN 283 HE21 0.08 0.04 0.02 -0.04 6.97 7.06 3hl5A1 GLN 283 HE22 0.07 0.01 0.01 -0.04 7.69 7.75 3hl5A1 LEU 284 H -0.37 0.48 -0.23 -0.55 8.37 7.70 3hl5A1 LEU 284 HA -0.17 -0.03 0.40 -0.75 4.35 3.80 3hl5A1 LEU 284 HB2 -1.10 0.11 0.10 -0.04 1.64 0.71 3hl5A1 LEU 284 HB3 -0.49 -0.00 -0.16 -0.04 1.64 0.95 3hl5A1 LEU 284 HG -0.64 0.02 -0.14 -0.04 1.64 0.84 3hl5A1 LEU 284 HD13 -0.98 -0.01 -0.24 -0.04 0.93 -0.35 3hl5A1 LEU 284 HD23 -1.03 -0.02 -0.12 -0.04 0.89 -0.33 3hl5A1 ALA 285 H -0.34 0.62 -0.05 -0.55 8.40 8.09 3hl5A1 ALA 285 HA 0.10 0.33 0.45 -0.75 4.34 4.46 3hl5A1 ALA 285 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.37 3hl5A1 ARG 286 H 0.10 0.60 -0.15 -0.55 8.46 8.47 3hl5A1 ARG 286 HA 0.27 0.03 0.49 -0.75 4.34 4.37 3hl5A1 ARG 286 HB2 0.19 0.03 0.11 -0.04 1.90 2.19 3hl5A1 ARG 286 HB3 0.34 -0.04 0.05 -0.04 1.80 2.12 3hl5A1 ARG 286 HG2 0.20 0.16 0.08 -0.04 1.67 2.07 3hl5A1 ARG 286 HG3 0.11 -0.09 -0.05 -0.04 1.67 1.59 3hl5A1 ARG 286 HD2 -0.04 0.00 0.02 -0.04 3.22 3.15 3hl5A1 ARG 286 HD3 -0.29 -0.00 0.02 -0.04 3.22 2.90 3hl5A1 ALA 287 H -0.24 0.38 -0.42 -0.55 8.40 7.58 3hl5A1 ALA 287 HA -2.21 0.07 0.49 -0.75 4.34 1.94 3hl5A1 ALA 287 HB3 -0.80 -0.02 0.01 -0.04 1.41 0.56 3hl5A1 GLY 288 H -0.07 0.40 -0.68 -0.55 8.43 7.54 3hl5A1 GLY 288 HA2 -0.19 0.08 0.27 -0.51 4.01 3.66 3hl5A1 GLY 288 HA3 -0.33 -0.03 0.61 -0.51 4.01 3.76 3hl5A1 PHE 289 H -0.04 0.46 -0.09 -0.55 8.34 8.11 3hl5A1 PHE 289 HA -0.02 0.22 0.53 -0.75 4.62 4.60 3hl5A1 PHE 289 HB2 -0.07 -0.01 -0.16 -0.04 3.15 2.87 3hl5A1 PHE 289 HB3 -0.01 -0.04 -0.17 -0.04 3.06 2.80 3hl5A1 PHE 289 HD2 -0.13 -0.02 -0.33 -0.04 7.28 6.75 3hl5A1 PHE 289 HE2 -0.06 0.07 -0.15 -0.04 7.38 7.21 3hl5A1 PHE 289 HZ -0.21 -0.01 -0.11 -0.04 7.32 6.95 3hl5A1 TYR 290 H -0.12 0.61 0.35 -0.55 8.29 8.57 3hl5A1 TYR 290 HA -0.13 0.15 0.62 -0.75 4.56 4.44 3hl5A1 TYR 290 HB2 -0.15 0.05 0.13 -0.04 3.06 3.04 3hl5A1 TYR 290 HB3 -0.04 0.02 0.05 -0.04 2.98 2.97 3hl5A1 TYR 290 HD2 0.01 0.10 -0.16 -0.04 7.15 7.06 3hl5A1 TYR 290 HE2 0.04 -0.04 -0.27 -0.04 6.85 6.55 3hl5A1 ALA 291 H -0.87 0.15 0.07 -0.55 8.40 7.21 3hl5A1 ALA 291 HA -0.21 0.18 0.65 -0.75 4.34 4.21 3hl5A1 ALA 291 HB3 -0.53 0.01 0.02 -0.04 1.41 0.86 3hl5A1 LEU 292 H 0.01 0.56 0.25 -0.55 8.37 8.64 3hl5A1 LEU 292 HA 0.06 0.18 0.62 -0.75 4.35 4.46 3hl5A1 LEU 292 HB2 0.02 -0.02 -0.01 -0.04 1.64 1.59 3hl5A1 LEU 292 HB3 0.03 0.00 0.02 -0.04 1.64 1.65 3hl5A1 LEU 292 HG -0.10 0.01 -0.27 -0.04 1.64 1.24 3hl5A1 LEU 292 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 3hl5A1 LEU 292 HD23 -0.00 0.01 -0.17 -0.04 0.89 0.69 3hl5A1 GLY 293 H 0.09 0.07 -0.13 -0.55 8.43 7.91 3hl5A1 GLY 293 HA2 0.09 0.01 0.25 -0.51 4.01 3.86 3hl5A1 GLY 293 HA3 0.05 0.14 0.53 -0.51 4.01 4.22 3hl5A1 GLU 294 H 0.08 0.11 -0.18 -0.55 8.60 8.07 3hl5A1 GLU 294 HA 0.04 0.13 0.70 -0.75 4.29 4.41 3hl5A1 GLU 294 HB2 0.03 0.14 -0.23 -0.04 2.09 1.99 3hl5A1 GLU 294 HB3 0.02 -0.06 0.04 -0.04 1.99 1.96 3hl5A1 GLU 294 HG2 0.01 -0.07 -0.15 -0.04 2.34 2.08 3hl5A1 GLU 294 HG3 0.01 0.04 0.01 -0.04 2.34 2.37 3hl5A1 GLY 295 H 0.05 0.18 0.05 -0.55 8.43 8.17 3hl5A1 GLY 295 HA2 0.05 0.08 0.33 -0.51 4.01 3.96 3hl5A1 GLY 295 HA3 -0.06 0.02 0.55 -0.51 4.01 4.01 3hl5A1 ASP 296 H -0.31 0.10 0.20 -0.55 8.40 7.84 3hl5A1 ASP 296 HA -0.30 0.22 0.75 -0.75 4.63 4.54 3hl5A1 ASP 296 HB2 -0.11 0.03 0.17 -0.04 2.71 2.75 3hl5A1 ASP 296 HB3 -1.56 0.01 0.08 -0.04 2.70 1.19 3hl5A1 LYS 297 H 0.05 0.38 -0.28 -0.55 8.42 8.01 3hl5A1 LYS 297 HA 0.09 0.15 0.60 -0.75 4.32 4.40 3hl5A1 LYS 297 HB2 0.04 0.05 0.16 -0.04 1.87 2.08 3hl5A1 LYS 297 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 3hl5A1 LYS 297 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 3hl5A1 LYS 297 HG3 -0.01 -0.05 0.08 -0.04 1.46 1.44 3hl5A1 LYS 297 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 3hl5A1 LYS 297 HD3 -0.02 0.03 -0.04 -0.04 1.68 1.61 3hl5A1 LYS 297 HE2 -0.05 -0.02 -0.05 -0.04 2.99 2.84 3hl5A1 LYS 297 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3hl5A1 VAL 298 H 0.10 0.62 0.45 -0.55 8.24 8.86 3hl5A1 VAL 298 HA -0.07 0.23 0.93 -0.75 4.13 4.46 3hl5A1 VAL 298 HB 0.01 -0.04 -0.05 -0.04 2.12 2.00 3hl5A1 VAL 298 HG13 0.01 0.02 -0.32 -0.04 0.97 0.64 3hl5A1 VAL 298 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 3hl5A1 LYS 299 H -0.28 0.49 0.30 -0.55 8.42 8.38 3hl5A1 LYS 299 HA -0.03 0.25 0.79 -0.75 4.32 4.57 3hl5A1 LYS 299 HB2 -0.25 -0.03 -0.32 -0.04 1.87 1.23 3hl5A1 LYS 299 HB3 -0.83 -0.02 -0.12 -0.04 1.79 0.78 3hl5A1 LYS 299 HG2 -0.10 0.05 -0.29 -0.04 1.46 1.08 3hl5A1 LYS 299 HG3 -0.09 0.04 -0.33 -0.04 1.46 1.04 3hl5A1 LYS 299 HD2 -0.05 -0.05 -0.13 -0.04 1.69 1.43 3hl5A1 LYS 299 HD3 0.04 -0.04 -0.15 -0.04 1.68 1.48 3hl5A1 LYS 299 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.87 3hl5A1 LYS 299 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 3hl5A1 CYS 300 H -0.05 0.59 0.08 -0.55 8.50 8.57 3hl5A1 CYS 300 HA -0.14 0.36 0.68 -0.75 4.58 4.73 3hl5A1 CYS 300 HB2 -0.59 0.14 0.04 -0.04 2.97 2.53 3hl5A1 CYS 300 HB3 -0.17 -0.17 0.17 -0.04 2.97 2.76 3hl5A1 PHE 301 H 0.31 0.62 0.27 -0.55 8.34 8.99 3hl5A1 PHE 301 HA 0.26 0.09 0.35 -0.75 4.62 4.56 3hl5A1 PHE 301 HB2 -0.02 0.01 -0.14 -0.04 3.15 2.97 3hl5A1 PHE 301 HB3 0.08 0.17 0.04 -0.04 3.06 3.32 3hl5A1 PHE 301 HD2 -0.13 0.12 -0.10 -0.04 7.28 7.13 3hl5A1 PHE 301 HE2 -0.60 -0.00 -0.01 -0.04 7.38 6.72 3hl5A1 PHE 301 HZ 0.11 -0.00 0.02 -0.04 7.32 7.41 3hl5A1 HIS 302 H -0.66 0.04 -0.23 -0.55 8.41 7.02 3hl5A1 HIS 302 HA -0.49 0.09 0.64 -0.75 4.63 4.12 3hl5A1 HIS 302 HB2 -1.58 0.08 0.07 -0.04 3.26 1.79 3hl5A1 HIS 302 HB3 -0.40 -0.14 0.15 -0.04 3.20 2.76 3hl5A1 HIS 302 HD2 -0.06 0.04 -0.39 -0.04 6.97 6.51 3hl5A1 HIS 302 HE1 0.08 0.18 -0.09 -0.04 7.75 7.88 3hl5A1 CYS 303 H -0.04 0.03 0.08 -0.55 8.50 8.02 3hl5A1 CYS 303 HA 0.07 0.27 0.63 -0.75 4.58 4.79 3hl5A1 CYS 303 HB2 0.04 0.15 0.12 -0.04 2.97 3.24 3hl5A1 CYS 303 HB3 0.08 -0.12 0.13 -0.04 2.97 3.03 3hl5A1 GLY 304 H -0.09 0.11 -0.36 -0.55 8.43 7.55 3hl5A1 GLY 304 HA2 -0.03 0.16 0.22 -0.51 4.01 3.84 3hl5A1 GLY 304 HA3 -0.04 0.12 0.39 -0.51 4.01 3.96 3hl5A1 GLY 305 H -0.29 -0.11 -0.33 -0.55 8.43 7.16 3hl5A1 GLY 305 HA2 -0.44 0.11 0.42 -0.51 4.01 3.60 3hl5A1 GLY 305 HA3 -1.48 0.03 0.23 -0.51 4.01 2.28 3hl5A1 GLY 306 H -0.02 0.16 0.24 -0.55 8.43 8.26 3hl5A1 GLY 306 HA2 -0.01 0.25 0.98 -0.51 4.01 4.72 3hl5A1 GLY 306 HA3 -0.03 0.00 0.37 -0.51 4.01 3.85 3hl5A1 LEU 307 H -0.03 0.56 0.30 -0.55 8.37 8.64 3hl5A1 LEU 307 HA -0.27 0.14 0.64 -0.75 4.35 4.10 3hl5A1 LEU 307 HB2 -0.23 -0.06 -0.06 -0.04 1.64 1.26 3hl5A1 LEU 307 HB3 -0.75 0.02 -0.07 -0.04 1.64 0.80 3hl5A1 LEU 307 HG 0.20 0.02 -0.52 -0.04 1.64 1.29 3hl5A1 LEU 307 HD13 -0.05 -0.00 -0.25 -0.04 0.93 0.59 3hl5A1 LEU 307 HD23 -0.52 0.03 0.04 -0.04 0.89 0.40 3hl5A1 THR 308 H -0.39 0.31 0.13 -0.55 8.28 7.78 3hl5A1 THR 308 HA -0.04 0.19 0.64 -0.75 4.39 4.42 3hl5A1 THR 308 HB -0.08 0.04 -0.17 -0.04 4.32 4.06 3hl5A1 THR 308 HG23 -0.16 0.03 -0.14 -0.04 1.22 0.91 3hl5A1 ASP 309 H -0.07 0.05 0.08 -0.55 8.40 7.91 3hl5A1 ASP 309 HA -0.06 0.01 0.33 -0.75 4.63 4.16 3hl5A1 ASP 309 HB2 -0.12 -0.06 -0.14 -0.04 2.71 2.35 3hl5A1 ASP 309 HB3 -0.17 0.16 0.06 -0.04 2.70 2.70 3hl5A1 TRP 310 H 0.23 -0.02 -0.08 -0.55 7.97 7.55 3hl5A1 TRP 310 HA 0.01 0.10 0.46 -0.75 4.62 4.43 3hl5A1 TRP 310 HB2 0.02 -0.09 0.06 -0.04 3.23 3.17 3hl5A1 TRP 310 HB3 0.06 0.04 -0.06 -0.04 3.23 3.22 3hl5A1 TRP 310 HD1 -0.00 -0.05 -0.05 -0.04 7.22 7.08 3hl5A1 TRP 310 HE1 -0.13 0.15 -0.13 -0.04 10.20 10.05 3hl5A1 TRP 310 HE3 0.04 0.01 -0.13 -0.04 7.59 7.47 3hl5A1 TRP 310 HZ2 -0.80 0.02 -0.15 -0.04 7.44 6.47 3hl5A1 TRP 310 HZ3 0.06 -0.05 -0.40 -0.04 7.13 6.70 3hl5A1 TRP 310 HH2 -0.18 0.04 -0.08 -0.04 7.19 6.92 3hl5A1 LYS 311 H 0.20 0.11 0.15 -0.55 8.42 8.33 3hl5A1 LYS 311 HA 0.11 0.18 0.75 -0.75 4.32 4.60 3hl5A1 LYS 311 HB2 0.10 -0.04 0.06 -0.04 1.87 1.94 3hl5A1 LYS 311 HB3 0.08 0.08 0.09 -0.04 1.79 2.00 3hl5A1 LYS 311 HG2 0.02 0.09 -0.01 -0.04 1.46 1.53 3hl5A1 LYS 311 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 3hl5A1 LYS 311 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 3hl5A1 LYS 311 HD3 0.04 0.03 -0.19 -0.04 1.68 1.52 3hl5A1 LYS 311 HE2 -0.01 0.10 -0.03 -0.04 2.99 3.00 3hl5A1 LYS 311 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3hl5A1 PRO 312 HA 0.10 -0.02 0.45 -0.51 4.44 4.45 3hl5A1 PRO 312 HB2 0.06 0.06 0.02 -0.04 2.28 2.38 3hl5A1 PRO 312 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 3hl5A1 PRO 312 HG2 0.05 0.07 0.09 -0.04 2.03 2.19 3hl5A1 PRO 312 HG3 0.06 0.04 0.09 -0.04 2.03 2.18 3hl5A1 PRO 312 HD2 0.07 0.13 0.19 -0.04 3.68 4.02 3hl5A1 PRO 312 HD3 0.07 0.15 0.23 -0.04 3.65 4.07 3hl5A1 SER 313 H 0.09 0.12 0.14 -0.55 8.46 8.26 3hl5A1 SER 313 HA 0.09 0.01 0.30 -0.75 4.49 4.13 3hl5A1 SER 313 HB2 0.07 0.23 -0.04 -0.04 3.95 4.17 3hl5A1 SER 313 HB3 0.07 -0.02 0.15 -0.04 3.93 4.10 3hl5A1 GLU 314 H 0.18 0.27 -0.41 -0.55 8.60 8.08 3hl5A1 GLU 314 HA 0.18 0.09 0.50 -0.75 4.29 4.31 3hl5A1 GLU 314 HB2 0.40 0.09 0.05 -0.04 2.09 2.59 3hl5A1 GLU 314 HB3 0.44 -0.03 -0.12 -0.04 1.99 2.24 3hl5A1 GLU 314 HG2 0.16 0.03 -0.05 -0.04 2.34 2.44 3hl5A1 GLU 314 HG3 0.17 0.08 -0.16 -0.04 2.34 2.38 3hl5A1 ASP 315 H 0.25 0.17 0.15 -0.55 8.40 8.41 3hl5A1 ASP 315 HA 0.20 0.23 0.79 -0.75 4.63 5.09 3hl5A1 ASP 315 HB2 0.19 0.15 0.04 -0.04 2.71 3.04 3hl5A1 ASP 315 HB3 0.25 -0.03 0.17 -0.04 2.70 3.05 3hl5A1 PRO 316 HA 0.53 0.08 0.31 -0.51 4.44 4.85 3hl5A1 PRO 316 HB2 -0.10 0.10 -0.07 -0.04 2.28 2.17 3hl5A1 PRO 316 HB3 -0.00 0.07 -0.04 -0.04 2.02 2.01 3hl5A1 PRO 316 HG2 -0.14 -0.05 -0.29 -0.04 2.03 1.51 3hl5A1 PRO 316 HG3 -0.36 0.06 -0.08 -0.04 2.03 1.61 3hl5A1 PRO 316 HD2 0.13 0.08 0.16 -0.04 3.68 4.01 3hl5A1 PRO 316 HD3 0.06 0.31 0.25 -0.04 3.65 4.23 3hl5A1 TRP 317 H 0.38 0.13 -0.15 -0.55 7.97 7.79 3hl5A1 TRP 317 HA 0.37 0.14 0.42 -0.75 4.62 4.80 3hl5A1 TRP 317 HB2 0.19 -0.05 0.04 -0.04 3.23 3.36 3hl5A1 TRP 317 HB3 0.09 0.07 -0.06 -0.04 3.23 3.29 3hl5A1 TRP 317 HD1 0.07 -0.05 0.00 -0.04 7.22 7.20 3hl5A1 TRP 317 HE1 0.03 -0.01 -0.08 -0.04 10.20 10.10 3hl5A1 TRP 317 HE3 0.01 -0.05 0.03 -0.04 7.59 7.54 3hl5A1 TRP 317 HZ2 0.04 0.05 -0.17 -0.04 7.44 7.32 3hl5A1 TRP 317 HZ3 -0.16 -0.06 -0.02 -0.04 7.13 6.85 3hl5A1 TRP 317 HH2 -0.18 0.04 -0.01 -0.04 7.19 7.00 3hl5A1 GLU 318 H 0.49 0.06 -0.23 -0.55 8.60 8.37 3hl5A1 GLU 318 HA 0.31 0.10 0.40 -0.75 4.29 4.34 3hl5A1 GLU 318 HB2 0.26 0.03 0.16 -0.04 2.09 2.50 3hl5A1 GLU 318 HB3 0.14 0.06 -0.00 -0.04 1.99 2.14 3hl5A1 GLU 318 HG2 0.14 0.06 0.03 -0.04 2.34 2.53 3hl5A1 GLU 318 HG3 0.31 -0.09 0.03 -0.04 2.34 2.56 3hl5A1 GLN 319 H 0.39 0.48 -0.11 -0.55 8.47 8.69 3hl5A1 GLN 319 HA 0.21 0.06 0.42 -0.75 4.36 4.29 3hl5A1 GLN 319 HB2 0.43 0.05 0.02 -0.04 2.15 2.62 3hl5A1 GLN 319 HB3 0.10 0.01 -0.05 -0.04 2.02 2.04 3hl5A1 GLN 319 HG2 0.31 0.03 -0.02 -0.04 2.40 2.68 3hl5A1 GLN 319 HG3 0.02 -0.04 -0.10 -0.04 2.39 2.23 3hl5A1 GLN 319 HE21 0.08 0.05 -0.04 -0.04 6.97 7.01 3hl5A1 GLN 319 HE22 0.14 -0.07 -0.06 -0.04 7.69 7.66 3hl5A1 HIS 320 H 0.62 0.55 -0.18 -0.55 8.41 8.86 3hl5A1 HIS 320 HA 0.66 -0.00 0.38 -0.75 4.63 4.91 3hl5A1 HIS 320 HB2 0.50 0.18 0.15 -0.04 3.26 4.06 3hl5A1 HIS 320 HB3 0.42 0.06 0.12 -0.04 3.20 3.75 3hl5A1 HIS 320 HD2 0.43 -0.01 0.05 -0.04 6.97 7.39 3hl5A1 HIS 320 HE1 -0.39 -0.06 0.10 -0.04 7.75 7.36 3hl5A1 ALA 321 H 0.48 0.59 -0.15 -0.55 8.40 8.77 3hl5A1 ALA 321 HA 0.30 0.03 0.22 -0.75 4.34 4.14 3hl5A1 ALA 321 HB3 0.29 -0.00 0.03 -0.04 1.41 1.69 3hl5A1 LYS 322 H 0.12 0.44 -0.23 -0.55 8.42 8.20 3hl5A1 LYS 322 HA -0.33 0.03 0.39 -0.75 4.32 3.65 3hl5A1 LYS 322 HB2 -0.22 0.04 0.11 -0.04 1.87 1.76 3hl5A1 LYS 322 HB3 -0.33 0.03 0.17 -0.04 1.79 1.61 3hl5A1 LYS 322 HG2 -1.32 0.00 -0.17 -0.04 1.46 -0.07 3hl5A1 LYS 322 HG3 -0.53 0.00 0.02 -0.04 1.46 0.91 3hl5A1 LYS 322 HD2 -0.25 -0.01 -0.02 -0.04 1.69 1.36 3hl5A1 LYS 322 HD3 -0.37 -0.04 -0.02 -0.04 1.68 1.20 3hl5A1 LYS 322 HE2 -0.42 0.02 -0.02 -0.04 2.99 2.54 3hl5A1 LYS 322 HE3 -0.20 -0.03 -0.01 -0.04 2.99 2.71 3hl5A1 TRP 323 H 0.16 0.43 -0.16 -0.55 7.97 7.85 3hl5A1 TRP 323 HA -0.17 0.10 0.51 -0.75 4.62 4.30 3hl5A1 TRP 323 HB2 -0.37 0.07 0.08 -0.04 3.23 2.96 3hl5A1 TRP 323 HB3 -0.82 -0.04 0.04 -0.04 3.23 2.37 3hl5A1 TRP 323 HD1 -0.10 0.13 0.05 -0.04 7.22 7.25 3hl5A1 TRP 323 HE1 -0.16 -0.06 -0.01 -0.04 10.20 9.94 3hl5A1 TRP 323 HE3 -0.19 0.03 0.05 -0.04 7.59 7.44 3hl5A1 TRP 323 HZ2 -0.10 -0.03 -0.01 -0.04 7.44 7.27 3hl5A1 TRP 323 HZ3 -0.08 -0.01 0.01 -0.04 7.13 7.00 3hl5A1 TRP 323 HH2 -0.07 -0.02 -0.00 -0.04 7.19 7.05 3hl5A1 TYR 324 H 0.32 0.48 -0.16 -0.55 8.29 8.38 3hl5A1 TYR 324 HA 0.20 0.17 0.88 -0.75 4.56 5.05 3hl5A1 TYR 324 HB2 0.44 0.07 0.18 -0.04 3.06 3.71 3hl5A1 TYR 324 HB3 0.23 -0.13 0.15 -0.04 2.98 3.19 3hl5A1 TYR 324 HD2 0.28 0.04 -0.02 -0.04 7.15 7.40 3hl5A1 TYR 324 HE2 0.10 0.04 -0.15 -0.04 6.85 6.80 3hl5A1 PRO 325 HA 0.16 0.03 0.34 -0.51 4.44 4.47 3hl5A1 PRO 325 HB2 -0.11 -0.05 -0.02 -0.04 2.28 2.06 3hl5A1 PRO 325 HB3 -0.09 0.14 0.10 -0.04 2.02 2.13 3hl5A1 PRO 325 HG2 -0.04 -0.06 0.00 -0.04 2.03 1.90 3hl5A1 PRO 325 HG3 -0.25 0.08 0.01 -0.04 2.03 1.83 3hl5A1 PRO 325 HD2 0.11 0.15 -0.13 -0.04 3.68 3.78 3hl5A1 PRO 325 HD3 0.16 0.33 -0.39 -0.04 3.65 3.71 3hl5A1 GLY 326 H 0.13 0.10 -0.46 -0.55 8.43 7.65 3hl5A1 GLY 326 HA2 0.04 0.11 0.47 -0.51 4.01 4.13 3hl5A1 GLY 326 HA3 0.07 0.02 0.25 -0.51 4.01 3.85 3hl5A1 CYS 327 H 0.13 0.53 -0.26 -0.55 8.50 8.36 3hl5A1 CYS 327 HA 0.07 0.05 0.42 -0.75 4.58 4.36 3hl5A1 CYS 327 HB2 0.16 0.09 0.16 -0.04 2.97 3.35 3hl5A1 CYS 327 HB3 -0.00 0.10 0.14 -0.04 2.97 3.16 3hl5A1 LYS 328 H -0.08 0.24 0.13 -0.55 8.42 8.15 3hl5A1 LYS 328 HA -0.08 0.11 0.43 -0.75 4.32 4.03 3hl5A1 LYS 328 HB2 -0.05 0.10 0.02 -0.04 1.87 1.90 3hl5A1 LYS 328 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 3hl5A1 LYS 328 HG2 0.04 0.17 -0.19 -0.04 1.46 1.44 3hl5A1 LYS 328 HG3 0.03 -0.07 -0.30 -0.04 1.46 1.08 3hl5A1 LYS 328 HD2 -0.02 -0.12 -0.04 -0.04 1.69 1.48 3hl5A1 LYS 328 HD3 -0.01 -0.00 -0.21 -0.04 1.68 1.42 3hl5A1 LYS 328 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 3hl5A1 LYS 328 HE3 -0.01 -0.11 -0.02 -0.04 2.99 2.81 3hl5A1 TYR 329 H -0.55 0.04 -0.11 -0.55 8.29 7.11 3hl5A1 TYR 329 HA -0.19 0.15 0.55 -0.75 4.56 4.32 3hl5A1 TYR 329 HB2 -0.38 0.00 0.09 -0.04 3.06 2.74 3hl5A1 TYR 329 HB3 -0.24 -0.08 0.07 -0.04 2.98 2.69 3hl5A1 TYR 329 HD2 0.17 0.01 -0.09 -0.04 7.15 7.20 3hl5A1 TYR 329 HE2 0.11 0.02 -0.18 -0.04 6.85 6.76 3hl5A1 LEU 330 H -0.06 0.07 -0.27 -0.55 8.37 7.56 3hl5A1 LEU 330 HA 0.12 0.04 0.43 -0.75 4.35 4.18 3hl5A1 LEU 330 HB2 -0.16 -0.02 0.03 -0.04 1.64 1.45 3hl5A1 LEU 330 HB3 -0.04 0.21 0.05 -0.04 1.64 1.82 3hl5A1 LEU 330 HG 0.10 0.02 -0.30 -0.04 1.64 1.42 3hl5A1 LEU 330 HD13 0.34 -0.03 -0.03 -0.04 0.93 1.16 3hl5A1 LEU 330 HD23 0.14 0.03 -0.12 -0.04 0.89 0.91 3hl5A1 LEU 331 H -0.06 0.43 -0.23 -0.55 8.37 7.97 3hl5A1 LEU 331 HA -0.03 -0.03 0.28 -0.75 4.35 3.82 3hl5A1 LEU 331 HB2 -0.02 0.16 0.02 -0.04 1.64 1.75 3hl5A1 LEU 331 HB3 -0.05 0.09 0.05 -0.04 1.64 1.70 3hl5A1 LEU 331 HG -0.03 -0.05 -0.09 -0.04 1.64 1.44 3hl5A1 LEU 331 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 3hl5A1 LEU 331 HD23 -0.01 0.02 -0.04 -0.04 0.89 0.81 3hl5A1 GLU 332 H -0.12 0.48 -0.28 -0.55 8.60 8.14 3hl5A1 GLU 332 HA -0.07 0.01 0.39 -0.75 4.29 3.87 3hl5A1 GLU 332 HB2 -0.10 0.05 0.20 -0.04 2.09 2.19 3hl5A1 GLU 332 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 3hl5A1 GLU 332 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 3hl5A1 GLU 332 HG3 -0.04 0.05 0.08 -0.04 2.34 2.38 3hl5A1 GLN 333 H -0.24 0.40 -0.20 -0.55 8.47 7.89 3hl5A1 GLN 333 HA -0.20 0.08 0.59 -0.75 4.36 4.08 3hl5A1 GLN 333 HB2 -0.44 -0.01 0.08 -0.04 2.15 1.74 3hl5A1 GLN 333 HB3 -0.28 -0.03 0.17 -0.04 2.02 1.83 3hl5A1 GLN 333 HG2 0.12 0.03 -0.01 -0.04 2.40 2.50 3hl5A1 GLN 333 HG3 -0.67 -0.03 -0.19 -0.04 2.39 1.46 3hl5A1 GLN 333 HE21 -0.11 -0.03 0.02 -0.04 6.97 6.80 3hl5A1 GLN 333 HE22 -0.26 -0.03 -0.04 -0.04 7.69 7.32 3hl5A1 LYS 334 H -0.28 0.53 0.16 -0.55 8.42 8.28 3hl5A1 LYS 334 HA -0.44 0.09 0.60 -0.75 4.32 3.80 3hl5A1 LYS 334 HB2 -0.23 0.13 0.09 -0.04 1.87 1.81 3hl5A1 LYS 334 HB3 -0.60 -0.10 0.04 -0.04 1.79 1.09 3hl5A1 LYS 334 HG2 -1.11 -0.01 0.03 -0.04 1.46 0.33 3hl5A1 LYS 334 HG3 -1.03 -0.05 -0.01 -0.04 1.46 0.34 3hl5A1 LYS 334 HD2 -0.94 0.09 -0.08 -0.04 1.69 0.72 3hl5A1 LYS 334 HD3 -2.20 -0.02 -0.06 -0.04 1.68 -0.64 3hl5A1 LYS 334 HE2 -1.89 -0.04 -0.04 -0.04 2.99 0.97 3hl5A1 LYS 334 HE3 -1.13 0.01 0.01 -0.04 2.99 1.83 3hl5A1 GLY 335 H -0.11 0.28 -0.05 -0.55 8.43 8.01 3hl5A1 GLY 335 HA2 -0.04 0.24 0.42 -0.51 4.01 4.11 3hl5A1 GLY 335 HA3 -0.05 0.07 0.62 -0.51 4.01 4.14 3hl5A1 GLN 336 H -0.01 0.19 0.17 -0.55 8.47 8.27 3hl5A1 GLN 336 HA 0.03 0.13 0.29 -0.75 4.36 4.05 3hl5A1 GLN 336 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 3hl5A1 GLN 336 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 3hl5A1 GLN 336 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.27 3hl5A1 GLN 336 HG3 0.00 0.07 0.04 -0.04 2.39 2.46 3hl5A1 GLN 336 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.92 3hl5A1 GLN 336 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 3hl5A1 GLU 337 H 0.01 0.12 -0.10 -0.55 8.60 8.09 3hl5A1 GLU 337 HA 0.00 0.07 0.37 -0.75 4.29 3.97 3hl5A1 GLU 337 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 3hl5A1 GLU 337 HB3 0.01 0.05 0.04 -0.04 1.99 2.06 3hl5A1 GLU 337 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 3hl5A1 GLU 337 HG3 -0.01 0.02 0.00 -0.04 2.34 2.31 3hl5A1 TYR 338 H 0.11 0.24 -0.34 -0.55 8.29 7.75 3hl5A1 TYR 338 HA -0.03 0.02 0.40 -0.75 4.56 4.20 3hl5A1 TYR 338 HB2 -0.09 0.07 0.03 -0.04 3.06 3.03 3hl5A1 TYR 338 HB3 -0.06 0.18 -0.08 -0.04 2.98 2.98 3hl5A1 TYR 338 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 3hl5A1 TYR 338 HE2 0.10 0.03 -0.11 -0.04 6.85 6.83 3hl5A1 ILE 339 H 0.12 0.29 -0.25 -0.55 8.25 7.87 3hl5A1 ILE 339 HA 0.05 0.02 0.41 -0.75 4.18 3.90 3hl5A1 ILE 339 HB 0.06 0.06 0.13 -0.04 1.89 2.10 3hl5A1 ILE 339 HG12 0.19 -0.03 -0.03 -0.04 1.49 1.58 3hl5A1 ILE 339 HG13 0.20 -0.00 -0.04 -0.04 1.21 1.32 3hl5A1 ILE 339 HG23 0.10 0.04 -0.05 -0.04 0.93 0.97 3hl5A1 ILE 339 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 3hl5A1 ASN 340 H 0.01 0.73 0.02 -0.55 8.53 8.75 3hl5A1 ASN 340 HA 0.01 0.03 0.38 -0.75 4.76 4.43 3hl5A1 ASN 340 HB2 -0.01 0.10 0.14 -0.04 2.88 3.06 3hl5A1 ASN 340 HB3 -0.02 -0.03 -0.06 -0.04 2.79 2.65 3hl5A1 ASN 340 HD21 -0.00 -0.05 -0.10 -0.04 7.03 6.84 3hl5A1 ASN 340 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.61 3hl5A1 ASN 341 H -0.08 0.52 -0.28 -0.55 8.53 8.15 3hl5A1 ASN 341 HA -0.08 0.00 0.36 -0.75 4.76 4.29 3hl5A1 ASN 341 HB2 -0.07 0.01 0.09 -0.04 2.88 2.87 3hl5A1 ASN 341 HB3 -0.18 0.11 0.11 -0.04 2.79 2.79 3hl5A1 ASN 341 HD21 -0.08 -0.05 -0.06 -0.04 7.03 6.81 3hl5A1 ASN 341 HD22 -0.16 0.03 -0.11 -0.04 7.74 7.46 3hl5A1 ILE 342 H -0.22 0.43 -0.16 -0.55 8.25 7.76 3hl5A1 ILE 342 HA -0.24 -0.02 0.50 -0.75 4.18 3.67 3hl5A1 ILE 342 HB -0.17 0.15 0.12 -0.04 1.89 1.95 3hl5A1 ILE 342 HG12 -0.24 -0.08 0.05 -0.04 1.49 1.18 3hl5A1 ILE 342 HG13 -0.54 0.06 0.05 -0.04 1.21 0.74 3hl5A1 ILE 342 HG23 -0.37 -0.01 -0.14 -0.04 0.93 0.36 3hl5A1 ILE 342 HD13 -0.29 -0.01 -0.02 -0.04 0.88 0.52 3hl5A1 HIS 343 H -0.02 0.45 -0.32 -0.55 8.41 7.97 3hl5A1 HIS 343 HA -0.43 0.09 0.70 -0.75 4.63 4.24 3hl5A1 HIS 343 HB2 -0.05 0.11 0.08 -0.04 3.26 3.36 3hl5A1 HIS 343 HB3 0.00 -0.08 0.17 -0.04 3.20 3.25 3hl5A1 HIS 343 HD2 -0.03 0.16 -0.02 -0.04 6.97 7.04 3hl5A1 HIS 343 HE1 -0.05 0.27 0.13 -0.04 7.75 8.05 3hl5A1 LEU 344 H -0.18 0.35 -0.54 -0.55 8.37 7.46 3hl5A1 LEU 344 HA -0.07 0.07 0.31 -0.75 4.35 3.90 3hl5A1 LEU 344 HB2 -0.09 0.06 0.15 -0.04 1.64 1.72 3hl5A1 LEU 344 HB3 -0.11 0.02 0.11 -0.04 1.64 1.62 3hl5A1 LEU 344 HG -0.05 -0.02 0.03 -0.04 1.64 1.55 3hl5A1 LEU 344 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3hl5A1 LEU 344 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.60 3hl5A1 THR 345 H -0.27 0.16 -0.17 -0.55 8.28 7.46 3hl5A1 THR 345 HA -0.08 0.08 0.30 -0.75 4.39 3.93 3hl5A1 THR 345 HB -0.16 0.03 -0.01 -0.04 4.32 4.13 3hl5A1 THR 345 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.17 3hl5A1 HIS 346 H -0.45 0.19 -0.48 -0.55 8.41 7.13 3hl5A1 HIS 346 HA -0.02 0.20 0.66 -0.75 4.63 4.71 3hl5A1 HIS 346 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.24 3hl5A1 HIS 346 HB3 -0.03 -0.00 -0.11 -0.04 3.20 3.01 3hl5A1 HIS 346 HD2 0.07 0.05 0.06 -0.04 6.97 7.10 3hl5A1 HIS 346 HE1 -0.22 0.01 0.01 -0.04 7.75 7.50