============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 10 0.840 -29.750 2.838 -17.637 -99.200 -91.000 PHE 15 1.000 -33.274 9.055 -24.742 -99.200 -91.000 PHE 17 1.000 -23.148 5.414 -23.692 -99.200 -91.000 TRP 20 1.040 -20.789 2.249 -27.419 -99.200 -91.000 TRP6 20 1.020 -19.943 4.444 -27.146 -99.200 -91.000 TYR 22 0.840 -16.656 3.742 -30.816 -99.200 -91.000 PHE 34 1.000 -17.538 5.287 -16.657 -99.200 -91.000 TYR 35 0.840 -21.747 12.445 -19.381 -99.200 -91.000 PHE 46 1.000 -24.366 10.422 -12.169 -99.200 -91.000 HIS 47 0.900 -22.295 11.738 -7.632 -99.200 -91.000 TRP 55 1.040 -13.921 2.623 -21.891 -99.200 -91.000 TRP6 55 1.020 -14.570 1.791 -19.779 -99.200 -91.000 TRP 62 1.040 -20.670 -1.006 -11.745 -99.200 -91.000 TRP6 62 1.020 -20.800 1.204 -10.901 -99.200 -91.000 HIS 65 0.900 -16.909 5.319 -11.978 -99.200 -91.000 TRP 68 1.040 -8.401 4.148 -14.882 -99.200 -91.000 TRP6 68 1.020 -6.255 5.019 -15.368 -99.200 -91.000 TYR 69 0.840 -11.581 8.591 -13.040 -99.200 -91.000 TYR 74 0.840 -23.881 5.838 -10.396 -99.200 -91.000 TYR 83 0.840 -16.611 -3.255 -6.998 -99.200 -91.000 HIS 88 0.900 -7.994 1.234 -5.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hl5B1 LEU 256 HA -0.07 -0.15 0.00 -0.75 4.35 3.38 3hl5B1 LEU 256 HB2 0.10 -0.01 0.02 -0.04 1.64 1.71 3hl5B1 LEU 256 HB3 0.17 -0.10 -0.04 -0.04 1.64 1.63 3hl5B1 LEU 256 HG 0.05 0.02 0.02 -0.04 1.64 1.69 3hl5B1 LEU 256 HD13 0.12 -0.03 0.01 -0.04 0.93 0.98 3hl5B1 LEU 256 HD23 0.07 0.02 0.05 -0.04 0.89 0.98 3hl5B1 PRO 257 HA -0.52 0.06 0.44 -0.51 4.44 3.91 3hl5B1 PRO 257 HB2 -0.06 0.14 -0.21 -0.04 2.28 2.11 3hl5B1 PRO 257 HB3 -0.78 -0.11 0.01 -0.04 2.02 1.10 3hl5B1 PRO 257 HG2 -0.02 -0.02 -0.03 -0.04 2.03 1.92 3hl5B1 PRO 257 HG3 0.04 -0.01 0.03 -0.04 2.03 2.05 3hl5B1 PRO 257 HD2 -0.06 0.13 0.31 -0.04 3.68 4.02 3hl5B1 PRO 257 HD3 -0.15 0.04 0.19 -0.04 3.65 3.69 3hl5B1 ARG 258 H -0.10 0.43 0.23 -0.55 8.46 8.47 3hl5B1 ARG 258 HA -0.02 0.09 0.41 -0.75 4.34 4.06 3hl5B1 ARG 258 HB2 0.01 -0.06 -0.15 -0.04 1.90 1.65 3hl5B1 ARG 258 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.71 3hl5B1 ARG 258 HG2 -0.01 0.22 0.01 -0.04 1.67 1.85 3hl5B1 ARG 258 HG3 -0.01 0.01 -0.56 -0.04 1.67 1.06 3hl5B1 ARG 258 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3hl5B1 ARG 258 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 3hl5B1 ASN 259 H 0.04 0.65 -0.07 -0.55 8.53 8.60 3hl5B1 ASN 259 HA 0.01 0.23 0.82 -0.75 4.76 5.06 3hl5B1 ASN 259 HB2 0.08 0.06 -0.11 -0.04 2.88 2.88 3hl5B1 ASN 259 HB3 0.09 -0.05 0.14 -0.04 2.79 2.93 3hl5B1 ASN 259 HD21 -0.20 0.01 -0.09 -0.04 7.03 6.72 3hl5B1 ASN 259 HD22 -0.03 0.04 -0.09 -0.04 7.74 7.62 3hl5B1 PRO 260 HA 0.03 0.06 0.39 -0.51 4.44 4.41 3hl5B1 PRO 260 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.20 3hl5B1 PRO 260 HB3 -0.01 0.11 0.08 -0.04 2.02 2.16 3hl5B1 PRO 260 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 3hl5B1 PRO 260 HG3 -0.01 0.11 0.02 -0.04 2.03 2.11 3hl5B1 PRO 260 HD2 -0.01 0.13 0.12 -0.04 3.68 3.87 3hl5B1 PRO 260 HD3 -0.01 0.45 -0.18 -0.04 3.65 3.87 3hl5B1 SER 261 H -0.06 0.17 -0.27 -0.55 8.46 7.76 3hl5B1 SER 261 HA -0.08 0.09 0.48 -0.75 4.49 4.22 3hl5B1 SER 261 HB2 -0.09 0.01 0.09 -0.04 3.95 3.92 3hl5B1 SER 261 HB3 -0.07 0.01 0.06 -0.04 3.93 3.89 3hl5B1 MET 262 H -0.14 0.42 -0.49 -0.55 8.47 7.71 3hl5B1 MET 262 HA -0.26 0.15 0.74 -0.75 4.52 4.39 3hl5B1 MET 262 HB2 -0.29 0.11 0.04 -0.04 2.15 1.98 3hl5B1 MET 262 HB3 -0.34 -0.01 0.09 -0.04 2.03 1.73 3hl5B1 MET 262 HG2 -0.51 -0.07 -0.30 -0.04 2.63 1.70 3hl5B1 MET 262 HG3 -1.86 0.02 -0.10 -0.04 2.56 0.57 3hl5B1 MET 262 HE3 -0.17 0.09 -0.15 -0.04 2.10 1.82 3hl5B1 ALA 263 H -0.22 0.39 -0.29 -0.55 8.40 7.74 3hl5B1 ALA 263 HA -1.66 0.04 0.39 -0.75 4.34 2.35 3hl5B1 ALA 263 HB3 -0.12 0.00 0.09 -0.04 1.41 1.34 3hl5B1 ASP 264 H -0.22 0.13 -0.23 -0.55 8.40 7.52 3hl5B1 ASP 264 HA -0.11 0.12 0.63 -0.75 4.63 4.52 3hl5B1 ASP 264 HB2 -0.08 0.03 0.10 -0.04 2.71 2.72 3hl5B1 ASP 264 HB3 -0.03 -0.13 0.02 -0.04 2.70 2.51 3hl5B1 TYR 265 H 0.06 0.21 0.18 -0.55 8.29 8.19 3hl5B1 TYR 265 HA -0.10 0.19 0.38 -0.75 4.56 4.27 3hl5B1 TYR 265 HB2 -0.02 0.12 0.12 -0.04 3.06 3.25 3hl5B1 TYR 265 HB3 -0.04 -0.06 0.14 -0.04 2.98 2.97 3hl5B1 TYR 265 HD2 -0.04 0.06 -0.19 -0.04 7.15 6.94 3hl5B1 TYR 265 HE2 -0.08 0.01 -0.05 -0.04 6.85 6.69 3hl5B1 GLU 266 H 0.03 0.09 -0.17 -0.55 8.60 8.00 3hl5B1 GLU 266 HA -0.35 0.08 0.39 -0.75 4.29 3.65 3hl5B1 GLU 266 HB2 0.00 -0.02 0.05 -0.04 2.09 2.09 3hl5B1 GLU 266 HB3 -0.09 0.06 -0.01 -0.04 1.99 1.91 3hl5B1 GLU 266 HG2 0.01 0.05 0.01 -0.04 2.34 2.38 3hl5B1 GLU 266 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 3hl5B1 ALA 267 H -0.05 0.09 -0.27 -0.55 8.40 7.62 3hl5B1 ALA 267 HA 0.19 0.04 0.47 -0.75 4.34 4.29 3hl5B1 ALA 267 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 3hl5B1 ARG 268 H -0.15 0.40 -0.20 -0.55 8.46 7.96 3hl5B1 ARG 268 HA -0.02 0.02 0.45 -0.75 4.34 4.03 3hl5B1 ARG 268 HB2 -0.13 0.06 0.13 -0.04 1.90 1.92 3hl5B1 ARG 268 HB3 0.12 0.11 0.04 -0.04 1.80 2.02 3hl5B1 ARG 268 HG2 -0.08 -0.11 -0.03 -0.04 1.67 1.41 3hl5B1 ARG 268 HG3 -0.18 0.14 -0.12 -0.04 1.67 1.47 3hl5B1 ARG 268 HD2 0.18 0.02 -0.55 -0.04 3.22 2.82 3hl5B1 ARG 268 HD3 0.00 0.05 -0.09 -0.04 3.22 3.15 3hl5B1 ILE 269 H -0.34 0.48 -0.13 -0.55 8.25 7.72 3hl5B1 ILE 269 HA -0.16 -0.02 0.39 -0.75 4.18 3.64 3hl5B1 ILE 269 HB -0.54 0.15 0.19 -0.04 1.89 1.64 3hl5B1 ILE 269 HG12 -1.08 0.16 0.05 -0.04 1.49 0.58 3hl5B1 ILE 269 HG13 -0.86 -0.06 -0.02 -0.04 1.21 0.23 3hl5B1 ILE 269 HG23 -0.36 -0.02 -0.13 -0.04 0.93 0.37 3hl5B1 ILE 269 HD13 -0.41 -0.02 -0.06 -0.04 0.88 0.35 3hl5B1 PHE 270 H -0.11 0.43 -0.23 -0.55 8.34 7.87 3hl5B1 PHE 270 HA -0.01 -0.03 0.40 -0.75 4.62 4.22 3hl5B1 PHE 270 HB2 -0.06 0.20 0.15 -0.04 3.15 3.40 3hl5B1 PHE 270 HB3 -0.03 -0.03 0.01 -0.04 3.06 2.97 3hl5B1 PHE 270 HD2 -0.04 -0.01 0.00 -0.04 7.28 7.19 3hl5B1 PHE 270 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.23 3hl5B1 PHE 270 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.22 3hl5B1 THR 271 H 0.07 0.40 -0.39 -0.55 8.28 7.82 3hl5B1 THR 271 HA 0.02 0.06 0.34 -0.75 4.39 4.06 3hl5B1 THR 271 HB -0.09 0.15 0.13 -0.04 4.32 4.47 3hl5B1 THR 271 HG23 -0.02 0.04 0.06 -0.04 1.22 1.25 3hl5B1 PHE 272 H 0.19 0.37 -0.24 -0.55 8.34 8.12 3hl5B1 PHE 272 HA -0.06 -0.01 0.32 -0.75 4.62 4.12 3hl5B1 PHE 272 HB2 -0.23 0.16 0.17 -0.04 3.15 3.20 3hl5B1 PHE 272 HB3 -0.34 -0.07 -0.03 -0.04 3.06 2.59 3hl5B1 PHE 272 HD2 -1.59 0.11 0.06 -0.04 7.28 5.82 3hl5B1 PHE 272 HE2 -0.68 0.07 -0.11 -0.04 7.38 6.62 3hl5B1 PHE 272 HZ -0.32 0.02 -0.39 -0.04 7.32 6.58 3hl5B1 GLY 273 H 0.17 0.17 -0.12 -0.55 8.43 8.11 3hl5B1 GLY 273 HA2 0.14 0.01 0.27 -0.51 4.01 3.92 3hl5B1 GLY 273 HA3 0.16 0.05 0.41 -0.51 4.01 4.12 3hl5B1 THR 274 H 0.14 0.13 0.15 -0.55 8.28 8.15 3hl5B1 THR 274 HA 0.13 0.03 0.57 -0.75 4.39 4.36 3hl5B1 THR 274 HB 0.07 0.01 0.19 -0.04 4.32 4.55 3hl5B1 THR 274 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.10 3hl5B1 TRP 275 H 0.27 0.16 0.15 -0.55 7.97 8.01 3hl5B1 TRP 275 HA 0.10 0.16 0.69 -0.75 4.62 4.82 3hl5B1 TRP 275 HB2 0.11 0.12 -0.06 -0.04 3.23 3.36 3hl5B1 TRP 275 HB3 0.01 -0.07 0.18 -0.04 3.23 3.30 3hl5B1 TRP 275 HD1 -0.01 -0.04 -0.07 -0.04 7.22 7.05 3hl5B1 TRP 275 HE1 -0.00 0.31 -0.05 -0.04 10.20 10.41 3hl5B1 TRP 275 HE3 0.27 0.26 -0.08 -0.04 7.59 8.00 3hl5B1 TRP 275 HZ2 -0.06 0.02 -0.06 -0.04 7.44 7.30 3hl5B1 TRP 275 HZ3 0.02 0.02 -0.01 -0.04 7.13 7.12 3hl5B1 TRP 275 HH2 -0.11 0.04 -0.20 -0.04 7.19 6.89 3hl5B1 ILE 276 H -0.78 0.22 0.09 -0.55 8.25 7.24 3hl5B1 ILE 276 HA -0.31 0.20 0.68 -0.75 4.18 4.00 3hl5B1 ILE 276 HB -0.42 0.00 0.16 -0.04 1.89 1.59 3hl5B1 ILE 276 HG12 -0.61 0.09 0.04 -0.04 1.49 0.97 3hl5B1 ILE 276 HG13 -1.88 -0.03 -0.08 -0.04 1.21 -0.83 3hl5B1 ILE 276 HG23 -0.18 0.02 -0.17 -0.04 0.93 0.55 3hl5B1 ILE 276 HD13 -0.30 -0.01 0.01 -0.04 0.88 0.55 3hl5B1 TYR 277 H -0.76 0.14 -0.38 -0.55 8.29 6.73 3hl5B1 TYR 277 HA -0.25 0.25 0.87 -0.75 4.56 4.67 3hl5B1 TYR 277 HB2 -1.09 0.07 -0.04 -0.04 3.06 1.96 3hl5B1 TYR 277 HB3 -0.30 -0.12 0.10 -0.04 2.98 2.63 3hl5B1 TYR 277 HD2 -1.47 0.05 -0.06 -0.04 7.15 5.62 3hl5B1 TYR 277 HE2 -0.35 0.09 -0.06 -0.04 6.85 6.49 3hl5B1 SER 278 H 0.14 0.12 0.08 -0.55 8.46 8.25 3hl5B1 SER 278 HA 0.06 0.09 -0.01 -0.75 4.49 3.88 3hl5B1 SER 278 HB2 0.18 0.05 -0.21 -0.04 3.95 3.93 3hl5B1 SER 278 HB3 0.11 -0.06 -0.08 -0.04 3.93 3.87 3hl5B1 VAL 279 H 0.20 0.07 -0.23 -0.55 8.24 7.72 3hl5B1 VAL 279 HA 0.07 0.18 0.85 -0.75 4.13 4.47 3hl5B1 VAL 279 HB -0.17 -0.07 -0.02 -0.04 2.12 1.82 3hl5B1 VAL 279 HG13 -0.15 0.02 -0.10 -0.04 0.97 0.70 3hl5B1 VAL 279 HG23 0.19 0.01 -0.22 -0.04 0.95 0.88 3hl5B1 ASN 280 H 0.03 0.14 0.11 -0.55 8.53 8.26 3hl5B1 ASN 280 HA 0.19 0.20 0.40 -0.75 4.76 4.78 3hl5B1 ASN 280 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.91 3hl5B1 ASN 280 HB3 0.04 0.14 0.10 -0.04 2.79 3.02 3hl5B1 ASN 280 HD21 -0.04 0.06 0.00 -0.04 7.03 7.01 3hl5B1 ASN 280 HD22 -0.08 -0.08 -0.04 -0.04 7.74 7.50 3hl5B1 LYS 281 H -0.31 0.21 0.17 -0.55 8.42 7.94 3hl5B1 LYS 281 HA -1.39 0.11 0.20 -0.75 4.32 2.49 3hl5B1 LYS 281 HB2 -1.74 0.07 0.08 -0.04 1.87 0.23 3hl5B1 LYS 281 HB3 -1.09 0.07 0.13 -0.04 1.79 0.86 3hl5B1 LYS 281 HG2 -0.27 -0.05 0.14 -0.04 1.46 1.24 3hl5B1 LYS 281 HG3 -0.40 -0.03 -0.03 -0.04 1.46 0.96 3hl5B1 LYS 281 HD2 -0.29 0.08 0.06 -0.04 1.69 1.51 3hl5B1 LYS 281 HD3 -0.14 0.09 0.05 -0.04 1.68 1.65 3hl5B1 LYS 281 HE2 -0.09 -0.05 0.04 -0.04 2.99 2.84 3hl5B1 LYS 281 HE3 -0.15 -0.03 0.01 -0.04 2.99 2.78 3hl5B1 GLU 282 H -0.27 0.09 -0.17 -0.55 8.60 7.71 3hl5B1 GLU 282 HA -0.14 0.11 0.42 -0.75 4.29 3.92 3hl5B1 GLU 282 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 3hl5B1 GLU 282 HB3 0.01 0.06 -0.00 -0.04 1.99 2.02 3hl5B1 GLU 282 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 3hl5B1 GLU 282 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 3hl5B1 GLN 283 H -0.14 0.14 -0.17 -0.55 8.47 7.76 3hl5B1 GLN 283 HA -0.04 0.07 0.44 -0.75 4.36 4.07 3hl5B1 GLN 283 HB2 -0.11 0.12 0.07 -0.04 2.15 2.20 3hl5B1 GLN 283 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 3hl5B1 GLN 283 HG2 0.00 0.01 0.03 -0.04 2.40 2.41 3hl5B1 GLN 283 HG3 -0.03 -0.07 0.05 -0.04 2.39 2.29 3hl5B1 GLN 283 HE21 0.04 0.09 0.05 -0.04 6.97 7.11 3hl5B1 GLN 283 HE22 0.01 -0.09 0.07 -0.04 7.69 7.64 3hl5B1 LEU 284 H -0.32 0.34 -0.29 -0.55 8.37 7.55 3hl5B1 LEU 284 HA -0.15 0.00 0.35 -0.75 4.35 3.81 3hl5B1 LEU 284 HB2 -0.55 0.08 -0.01 -0.04 1.64 1.11 3hl5B1 LEU 284 HB3 -0.14 -0.01 -0.15 -0.04 1.64 1.30 3hl5B1 LEU 284 HG -0.47 -0.03 -0.17 -0.04 1.64 0.93 3hl5B1 LEU 284 HD13 -0.35 -0.00 -0.20 -0.04 0.93 0.33 3hl5B1 LEU 284 HD23 -1.39 -0.02 -0.11 -0.04 0.89 -0.67 3hl5B1 ALA 285 H -0.32 0.65 -0.04 -0.55 8.40 8.15 3hl5B1 ALA 285 HA 0.09 0.37 0.39 -0.75 4.34 4.44 3hl5B1 ALA 285 HB3 -0.23 -0.02 0.06 -0.04 1.41 1.18 3hl5B1 ARG 286 H 0.08 0.60 -0.14 -0.55 8.46 8.45 3hl5B1 ARG 286 HA 0.23 0.00 0.47 -0.75 4.34 4.30 3hl5B1 ARG 286 HB2 0.02 0.09 0.12 -0.04 1.90 2.09 3hl5B1 ARG 286 HB3 0.15 -0.04 0.01 -0.04 1.80 1.88 3hl5B1 ARG 286 HG2 -0.13 -0.06 0.06 -0.04 1.67 1.50 3hl5B1 ARG 286 HG3 0.10 0.19 0.07 -0.04 1.67 1.99 3hl5B1 ARG 286 HD2 0.04 0.01 0.01 -0.04 3.22 3.23 3hl5B1 ARG 286 HD3 -0.06 -0.04 -0.01 -0.04 3.22 3.06 3hl5B1 ALA 287 H -0.18 0.34 -0.44 -0.55 8.40 7.57 3hl5B1 ALA 287 HA -1.74 0.10 0.54 -0.75 4.34 2.49 3hl5B1 ALA 287 HB3 -0.77 -0.01 0.01 -0.04 1.41 0.60 3hl5B1 GLY 288 H 0.07 0.50 -0.59 -0.55 8.43 7.86 3hl5B1 GLY 288 HA2 -0.04 0.07 0.28 -0.51 4.01 3.81 3hl5B1 GLY 288 HA3 -0.01 -0.05 0.55 -0.51 4.01 3.99 3hl5B1 PHE 289 H 0.03 0.40 -0.20 -0.55 8.34 8.02 3hl5B1 PHE 289 HA 0.02 0.21 0.44 -0.75 4.62 4.53 3hl5B1 PHE 289 HB2 -0.05 -0.00 -0.18 -0.04 3.15 2.87 3hl5B1 PHE 289 HB3 -0.06 -0.04 -0.17 -0.04 3.06 2.75 3hl5B1 PHE 289 HD2 -0.09 0.00 -0.28 -0.04 7.28 6.88 3hl5B1 PHE 289 HE2 0.07 0.06 -0.12 -0.04 7.38 7.35 3hl5B1 PHE 289 HZ -0.08 -0.02 -0.10 -0.04 7.32 7.08 3hl5B1 TYR 290 H -0.17 0.54 0.36 -0.55 8.29 8.47 3hl5B1 TYR 290 HA -0.20 0.15 0.72 -0.75 4.56 4.47 3hl5B1 TYR 290 HB2 -0.16 0.04 0.13 -0.04 3.06 3.02 3hl5B1 TYR 290 HB3 -0.04 0.01 -0.01 -0.04 2.98 2.90 3hl5B1 TYR 290 HD2 -0.02 0.11 -0.13 -0.04 7.15 7.07 3hl5B1 TYR 290 HE2 0.02 -0.04 -0.29 -0.04 6.85 6.50 3hl5B1 ALA 291 H -0.86 0.16 0.07 -0.55 8.40 7.22 3hl5B1 ALA 291 HA -0.37 0.20 0.62 -0.75 4.34 4.04 3hl5B1 ALA 291 HB3 -0.74 0.00 -0.10 -0.04 1.41 0.53 3hl5B1 LEU 292 H -0.06 0.52 0.24 -0.55 8.37 8.52 3hl5B1 LEU 292 HA 0.01 0.20 0.74 -0.75 4.35 4.55 3hl5B1 LEU 292 HB2 -0.03 -0.01 -0.01 -0.04 1.64 1.54 3hl5B1 LEU 292 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 3hl5B1 LEU 292 HG -0.16 0.03 -0.25 -0.04 1.64 1.22 3hl5B1 LEU 292 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 3hl5B1 LEU 292 HD23 -0.02 0.02 -0.20 -0.04 0.89 0.66 3hl5B1 GLY 293 H 0.05 0.08 -0.10 -0.55 8.43 7.92 3hl5B1 GLY 293 HA2 0.10 0.07 0.26 -0.51 4.01 3.92 3hl5B1 GLY 293 HA3 0.04 0.12 0.39 -0.51 4.01 4.06 3hl5B1 GLU 294 H 0.02 0.11 -0.22 -0.55 8.60 7.96 3hl5B1 GLU 294 HA 0.00 0.12 0.74 -0.75 4.29 4.40 3hl5B1 GLU 294 HB2 -0.00 0.15 -0.23 -0.04 2.09 1.97 3hl5B1 GLU 294 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3hl5B1 GLU 294 HG2 -0.03 -0.07 -0.14 -0.04 2.34 2.05 3hl5B1 GLU 294 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 3hl5B1 GLY 295 H -0.02 0.18 0.06 -0.55 8.43 8.11 3hl5B1 GLY 295 HA2 -0.23 0.08 0.33 -0.51 4.01 3.68 3hl5B1 GLY 295 HA3 -0.26 0.01 0.54 -0.51 4.01 3.79 3hl5B1 ASP 296 H -0.57 0.09 0.20 -0.55 8.40 7.57 3hl5B1 ASP 296 HA -0.76 0.23 0.67 -0.75 4.63 4.01 3hl5B1 ASP 296 HB2 -0.10 0.04 0.15 -0.04 2.71 2.75 3hl5B1 ASP 296 HB3 -0.94 -0.00 0.08 -0.04 2.70 1.80 3hl5B1 LYS 297 H -0.11 0.35 -0.28 -0.55 8.42 7.83 3hl5B1 LYS 297 HA 0.05 0.07 0.49 -0.75 4.32 4.18 3hl5B1 LYS 297 HB2 -0.04 0.12 0.17 -0.04 1.87 2.08 3hl5B1 LYS 297 HB3 -0.02 -0.11 0.09 -0.04 1.79 1.70 3hl5B1 LYS 297 HG2 -0.03 0.11 -0.09 -0.04 1.46 1.40 3hl5B1 LYS 297 HG3 -0.03 -0.07 -0.04 -0.04 1.46 1.27 3hl5B1 LYS 297 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 3hl5B1 LYS 297 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.54 3hl5B1 LYS 297 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 3hl5B1 LYS 297 HE3 -0.03 0.05 -0.00 -0.04 2.99 2.97 3hl5B1 VAL 298 H 0.09 0.61 0.44 -0.55 8.24 8.83 3hl5B1 VAL 298 HA -0.15 0.25 0.93 -0.75 4.13 4.41 3hl5B1 VAL 298 HB -0.03 -0.07 -0.02 -0.04 2.12 1.96 3hl5B1 VAL 298 HG13 -0.10 0.02 -0.33 -0.04 0.97 0.52 3hl5B1 VAL 298 HG23 -0.19 0.01 -0.08 -0.04 0.95 0.65 3hl5B1 LYS 299 H -0.26 0.46 0.30 -0.55 8.42 8.36 3hl5B1 LYS 299 HA 0.04 0.25 0.75 -0.75 4.32 4.60 3hl5B1 LYS 299 HB2 -0.23 -0.02 -0.36 -0.04 1.87 1.21 3hl5B1 LYS 299 HB3 -0.73 -0.01 -0.15 -0.04 1.79 0.86 3hl5B1 LYS 299 HG2 -0.08 -0.03 -0.42 -0.04 1.46 0.89 3hl5B1 LYS 299 HG3 -0.08 0.00 -0.35 -0.04 1.46 1.00 3hl5B1 LYS 299 HD2 -0.07 -0.04 -0.18 -0.04 1.69 1.36 3hl5B1 LYS 299 HD3 0.06 -0.02 -0.20 -0.04 1.68 1.48 3hl5B1 LYS 299 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 3hl5B1 LYS 299 HE3 -0.02 0.22 -0.01 -0.04 2.99 3.14 3hl5B1 CYS 300 H -0.01 0.55 0.09 -0.55 8.50 8.58 3hl5B1 CYS 300 HA -0.11 0.38 0.65 -0.75 4.58 4.74 3hl5B1 CYS 300 HB2 -0.72 0.15 0.02 -0.04 2.97 2.38 3hl5B1 CYS 300 HB3 -0.15 -0.12 0.19 -0.04 2.97 2.84 3hl5B1 PHE 301 H 0.35 0.66 0.28 -0.55 8.34 9.07 3hl5B1 PHE 301 HA 0.25 0.09 0.33 -0.75 4.62 4.53 3hl5B1 PHE 301 HB2 -0.07 0.08 -0.06 -0.04 3.15 3.06 3hl5B1 PHE 301 HB3 0.05 0.17 0.08 -0.04 3.06 3.31 3hl5B1 PHE 301 HD2 -0.15 0.14 -0.09 -0.04 7.28 7.14 3hl5B1 PHE 301 HE2 -0.76 -0.00 -0.00 -0.04 7.38 6.57 3hl5B1 PHE 301 HZ -0.06 -0.00 0.03 -0.04 7.32 7.25 3hl5B1 HIS 302 H -0.53 0.01 -0.28 -0.55 8.41 7.07 3hl5B1 HIS 302 HA -0.38 0.14 0.71 -0.75 4.63 4.35 3hl5B1 HIS 302 HB2 -1.42 0.10 0.08 -0.04 3.26 1.98 3hl5B1 HIS 302 HB3 -0.31 -0.15 0.15 -0.04 3.20 2.84 3hl5B1 HIS 302 HD2 -0.07 0.04 -0.15 -0.04 6.97 6.74 3hl5B1 HIS 302 HE1 0.09 0.10 -0.11 -0.04 7.75 7.79 3hl5B1 CYS 303 H -0.02 0.04 0.09 -0.55 8.50 8.06 3hl5B1 CYS 303 HA 0.04 0.23 0.66 -0.75 4.58 4.76 3hl5B1 CYS 303 HB2 -0.01 0.13 0.11 -0.04 2.97 3.16 3hl5B1 CYS 303 HB3 0.07 -0.13 0.14 -0.04 2.97 3.01 3hl5B1 GLY 304 H -0.06 0.16 -0.24 -0.55 8.43 7.75 3hl5B1 GLY 304 HA2 -0.02 0.15 0.21 -0.51 4.01 3.84 3hl5B1 GLY 304 HA3 -0.04 0.14 0.47 -0.51 4.01 4.06 3hl5B1 GLY 305 H -0.26 -0.10 -0.26 -0.55 8.43 7.25 3hl5B1 GLY 305 HA2 -0.45 0.12 0.47 -0.51 4.01 3.63 3hl5B1 GLY 305 HA3 -1.24 0.02 0.24 -0.51 4.01 2.52 3hl5B1 GLY 306 H -0.05 0.16 0.23 -0.55 8.43 8.23 3hl5B1 GLY 306 HA2 0.04 0.21 0.99 -0.51 4.01 4.74 3hl5B1 GLY 306 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 3hl5B1 LEU 307 H 0.05 0.68 0.30 -0.55 8.37 8.84 3hl5B1 LEU 307 HA -0.28 0.13 0.64 -0.75 4.35 4.09 3hl5B1 LEU 307 HB2 0.03 -0.05 -0.06 -0.04 1.64 1.51 3hl5B1 LEU 307 HB3 -0.66 0.01 -0.08 -0.04 1.64 0.87 3hl5B1 LEU 307 HG 0.07 0.00 -0.53 -0.04 1.64 1.14 3hl5B1 LEU 307 HD13 -0.20 -0.00 -0.21 -0.04 0.93 0.48 3hl5B1 LEU 307 HD23 -1.07 0.04 0.05 -0.04 0.89 -0.14 3hl5B1 THR 308 H -0.28 0.28 0.12 -0.55 8.28 7.86 3hl5B1 THR 308 HA 0.14 0.16 0.75 -0.75 4.39 4.68 3hl5B1 THR 308 HB -0.05 0.04 -0.16 -0.04 4.32 4.10 3hl5B1 THR 308 HG23 -0.11 0.03 -0.14 -0.04 1.22 0.95 3hl5B1 ASP 309 H 0.05 0.05 0.07 -0.55 8.40 8.02 3hl5B1 ASP 309 HA 0.03 -0.00 0.34 -0.75 4.63 4.25 3hl5B1 ASP 309 HB2 -0.08 0.15 -0.12 -0.04 2.71 2.62 3hl5B1 ASP 309 HB3 -0.02 0.03 0.12 -0.04 2.70 2.78 3hl5B1 TRP 310 H 0.41 -0.01 -0.04 -0.55 7.97 7.77 3hl5B1 TRP 310 HA 0.00 0.13 0.47 -0.75 4.62 4.46 3hl5B1 TRP 310 HB2 0.04 -0.12 0.01 -0.04 3.23 3.12 3hl5B1 TRP 310 HB3 0.04 0.11 -0.13 -0.04 3.23 3.21 3hl5B1 TRP 310 HD1 -0.06 -0.16 -0.23 -0.04 7.22 6.73 3hl5B1 TRP 310 HE1 -0.23 0.19 -0.28 -0.04 10.20 9.85 3hl5B1 TRP 310 HE3 0.01 0.07 -0.16 -0.04 7.59 7.47 3hl5B1 TRP 310 HZ2 -0.97 0.02 -0.15 -0.04 7.44 6.30 3hl5B1 TRP 310 HZ3 0.02 -0.06 -0.40 -0.04 7.13 6.64 3hl5B1 TRP 310 HH2 -0.26 0.04 -0.06 -0.04 7.19 6.87 3hl5B1 LYS 311 H 0.16 0.13 0.15 -0.55 8.42 8.31 3hl5B1 LYS 311 HA 0.12 0.22 0.80 -0.75 4.32 4.71 3hl5B1 LYS 311 HB2 0.09 -0.07 0.07 -0.04 1.87 1.92 3hl5B1 LYS 311 HB3 0.07 0.02 0.10 -0.04 1.79 1.95 3hl5B1 LYS 311 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 3hl5B1 LYS 311 HG3 0.04 0.02 0.01 -0.04 1.46 1.48 3hl5B1 LYS 311 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.68 3hl5B1 LYS 311 HD3 0.06 0.05 -0.27 -0.04 1.68 1.47 3hl5B1 LYS 311 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3hl5B1 LYS 311 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3hl5B1 PRO 312 HA 0.12 0.19 0.28 -0.51 4.44 4.52 3hl5B1 PRO 312 HB2 0.06 0.04 0.02 -0.04 2.28 2.37 3hl5B1 PRO 312 HB3 0.07 0.09 0.14 -0.04 2.02 2.28 3hl5B1 PRO 312 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3hl5B1 PRO 312 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 3hl5B1 PRO 312 HD2 0.07 0.08 0.22 -0.04 3.68 4.01 3hl5B1 PRO 312 HD3 0.08 0.16 0.20 -0.04 3.65 4.05 3hl5B1 SER 313 H 0.09 0.03 -0.39 -0.55 8.46 7.65 3hl5B1 SER 313 HA 0.08 0.15 0.54 -0.75 4.49 4.51 3hl5B1 SER 313 HB2 0.06 0.02 0.07 -0.04 3.95 4.06 3hl5B1 SER 313 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 3hl5B1 GLU 314 H 0.17 0.41 -0.37 -0.55 8.60 8.26 3hl5B1 GLU 314 HA 0.15 0.07 0.46 -0.75 4.29 4.21 3hl5B1 GLU 314 HB2 0.35 0.08 0.06 -0.04 2.09 2.54 3hl5B1 GLU 314 HB3 0.20 0.01 -0.08 -0.04 1.99 2.08 3hl5B1 GLU 314 HG2 0.08 0.06 -0.09 -0.04 2.34 2.35 3hl5B1 GLU 314 HG3 0.11 -0.12 -0.05 -0.04 2.34 2.24 3hl5B1 ASP 315 H 0.20 0.15 0.16 -0.55 8.40 8.36 3hl5B1 ASP 315 HA 0.21 0.24 0.74 -0.75 4.63 5.07 3hl5B1 ASP 315 HB2 0.18 0.14 0.09 -0.04 2.71 3.08 3hl5B1 ASP 315 HB3 0.24 -0.08 0.18 -0.04 2.70 3.00 3hl5B1 PRO 316 HA 0.73 0.07 0.34 -0.51 4.44 5.06 3hl5B1 PRO 316 HB2 -0.06 0.09 -0.00 -0.04 2.28 2.27 3hl5B1 PRO 316 HB3 0.01 0.05 -0.01 -0.04 2.02 2.03 3hl5B1 PRO 316 HG2 -0.11 -0.01 -0.29 -0.04 2.03 1.58 3hl5B1 PRO 316 HG3 -0.24 0.06 -0.09 -0.04 2.03 1.71 3hl5B1 PRO 316 HD2 0.12 0.07 0.17 -0.04 3.68 4.00 3hl5B1 PRO 316 HD3 0.14 0.37 0.25 -0.04 3.65 4.37 3hl5B1 TRP 317 H 0.36 0.14 -0.18 -0.55 7.97 7.74 3hl5B1 TRP 317 HA 0.37 0.13 0.45 -0.75 4.62 4.82 3hl5B1 TRP 317 HB2 0.16 -0.04 0.05 -0.04 3.23 3.36 3hl5B1 TRP 317 HB3 0.13 0.07 -0.08 -0.04 3.23 3.30 3hl5B1 TRP 317 HD1 0.03 -0.02 -0.02 -0.04 7.22 7.17 3hl5B1 TRP 317 HE1 0.00 0.03 -0.11 -0.04 10.20 10.08 3hl5B1 TRP 317 HE3 0.13 -0.06 0.06 -0.04 7.59 7.68 3hl5B1 TRP 317 HZ2 -0.06 0.14 -0.02 -0.04 7.44 7.46 3hl5B1 TRP 317 HZ3 -0.26 -0.11 -0.06 -0.04 7.13 6.66 3hl5B1 TRP 317 HH2 -0.54 -0.01 -0.17 -0.04 7.19 6.44 3hl5B1 GLU 318 H 0.45 0.08 -0.24 -0.55 8.60 8.34 3hl5B1 GLU 318 HA 0.30 0.12 0.43 -0.75 4.29 4.38 3hl5B1 GLU 318 HB2 0.22 0.02 0.14 -0.04 2.09 2.44 3hl5B1 GLU 318 HB3 0.12 0.06 0.01 -0.04 1.99 2.13 3hl5B1 GLU 318 HG2 0.19 0.07 0.01 -0.04 2.34 2.56 3hl5B1 GLU 318 HG3 0.31 -0.10 0.02 -0.04 2.34 2.54 3hl5B1 GLN 319 H 0.34 0.50 -0.11 -0.55 8.47 8.65 3hl5B1 GLN 319 HA 0.19 0.06 0.47 -0.75 4.36 4.33 3hl5B1 GLN 319 HB2 0.29 0.07 0.03 -0.04 2.15 2.50 3hl5B1 GLN 319 HB3 -0.01 0.00 -0.08 -0.04 2.02 1.88 3hl5B1 GLN 319 HG2 0.13 -0.01 -0.05 -0.04 2.40 2.43 3hl5B1 GLN 319 HG3 -0.31 -0.03 -0.12 -0.04 2.39 1.88 3hl5B1 GLN 319 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 3hl5B1 GLN 319 HE22 0.05 -0.04 -0.07 -0.04 7.69 7.59 3hl5B1 HIS 320 H 0.63 0.53 -0.19 -0.55 8.41 8.84 3hl5B1 HIS 320 HA 0.60 -0.01 0.36 -0.75 4.63 4.82 3hl5B1 HIS 320 HB2 0.58 0.21 0.18 -0.04 3.26 4.19 3hl5B1 HIS 320 HB3 0.63 0.07 0.09 -0.04 3.20 3.94 3hl5B1 HIS 320 HD2 -0.29 0.29 0.11 -0.04 6.97 7.04 3hl5B1 HIS 320 HE1 0.08 -0.20 0.07 -0.04 7.75 7.65 3hl5B1 ALA 321 H 0.48 0.45 -0.29 -0.55 8.40 8.50 3hl5B1 ALA 321 HA 0.32 0.02 0.24 -0.75 4.34 4.16 3hl5B1 ALA 321 HB3 0.23 0.01 0.02 -0.04 1.41 1.63 3hl5B1 LYS 322 H 0.14 0.38 -0.23 -0.55 8.42 8.16 3hl5B1 LYS 322 HA -0.17 0.06 0.43 -0.75 4.32 3.88 3hl5B1 LYS 322 HB2 -0.17 0.02 0.10 -0.04 1.87 1.78 3hl5B1 LYS 322 HB3 -0.14 0.01 0.20 -0.04 1.79 1.81 3hl5B1 LYS 322 HG2 -0.82 0.02 -0.26 -0.04 1.46 0.36 3hl5B1 LYS 322 HG3 -0.39 -0.00 -0.00 -0.04 1.46 1.03 3hl5B1 LYS 322 HD2 -0.25 -0.04 -0.03 -0.04 1.69 1.33 3hl5B1 LYS 322 HD3 -0.59 -0.02 -0.02 -0.04 1.68 1.01 3hl5B1 LYS 322 HE2 -0.41 0.01 -0.03 -0.04 2.99 2.52 3hl5B1 LYS 322 HE3 -0.32 -0.05 -0.03 -0.04 2.99 2.56 3hl5B1 TRP 323 H 0.17 0.48 -0.12 -0.55 7.97 7.95 3hl5B1 TRP 323 HA -0.18 0.09 0.49 -0.75 4.62 4.26 3hl5B1 TRP 323 HB2 -0.72 0.06 0.07 -0.04 3.23 2.59 3hl5B1 TRP 323 HB3 -1.16 -0.05 -0.01 -0.04 3.23 1.97 3hl5B1 TRP 323 HD1 -0.20 0.16 0.04 -0.04 7.22 7.18 3hl5B1 TRP 323 HE1 -0.24 -0.06 -0.02 -0.04 10.20 9.84 3hl5B1 TRP 323 HE3 -0.17 0.02 0.04 -0.04 7.59 7.43 3hl5B1 TRP 323 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.23 3hl5B1 TRP 323 HZ3 -0.06 -0.01 0.01 -0.04 7.13 7.03 3hl5B1 TRP 323 HH2 -0.07 -0.02 0.00 -0.04 7.19 7.05 3hl5B1 TYR 324 H 0.30 0.49 -0.16 -0.55 8.29 8.37 3hl5B1 TYR 324 HA 0.21 0.18 0.92 -0.75 4.56 5.11 3hl5B1 TYR 324 HB2 0.47 0.07 0.22 -0.04 3.06 3.78 3hl5B1 TYR 324 HB3 0.25 -0.15 0.13 -0.04 2.98 3.17 3hl5B1 TYR 324 HD2 0.21 0.05 -0.06 -0.04 7.15 7.32 3hl5B1 TYR 324 HE2 0.08 0.04 -0.20 -0.04 6.85 6.74 3hl5B1 PRO 325 HA 0.19 0.04 0.34 -0.51 4.44 4.50 3hl5B1 PRO 325 HB2 -0.01 -0.06 -0.01 -0.04 2.28 2.16 3hl5B1 PRO 325 HB3 0.15 0.25 0.10 -0.04 2.02 2.48 3hl5B1 PRO 325 HG2 -0.02 -0.07 -0.03 -0.04 2.03 1.87 3hl5B1 PRO 325 HG3 -0.25 0.09 -0.01 -0.04 2.03 1.82 3hl5B1 PRO 325 HD2 0.15 0.13 -0.01 -0.04 3.68 3.91 3hl5B1 PRO 325 HD3 0.15 0.31 -0.45 -0.04 3.65 3.61 3hl5B1 GLY 326 H 0.15 0.10 -0.44 -0.55 8.43 7.69 3hl5B1 GLY 326 HA2 0.04 0.15 0.60 -0.51 4.01 4.29 3hl5B1 GLY 326 HA3 0.07 0.01 0.25 -0.51 4.01 3.83 3hl5B1 CYS 327 H 0.14 0.47 -0.23 -0.55 8.50 8.33 3hl5B1 CYS 327 HA 0.04 0.03 0.45 -0.75 4.58 4.35 3hl5B1 CYS 327 HB2 0.22 0.12 0.17 -0.04 2.97 3.43 3hl5B1 CYS 327 HB3 0.04 0.12 0.14 -0.04 2.97 3.23 3hl5B1 LYS 328 H -0.18 0.15 0.19 -0.55 8.42 8.02 3hl5B1 LYS 328 HA -0.12 0.16 0.48 -0.75 4.32 4.09 3hl5B1 LYS 328 HB2 -0.54 -0.02 0.05 -0.04 1.87 1.32 3hl5B1 LYS 328 HB3 -0.15 0.03 0.06 -0.04 1.79 1.69 3hl5B1 LYS 328 HG2 -0.02 0.04 0.08 -0.04 1.46 1.52 3hl5B1 LYS 328 HG3 0.02 0.06 0.02 -0.04 1.46 1.51 3hl5B1 LYS 328 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3hl5B1 LYS 328 HD3 -0.04 0.00 -0.21 -0.04 1.68 1.39 3hl5B1 LYS 328 HE2 0.01 0.18 0.03 -0.04 2.99 3.17 3hl5B1 LYS 328 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 3hl5B1 TYR 329 H -0.38 0.00 -0.03 -0.55 8.29 7.33 3hl5B1 TYR 329 HA -0.08 0.17 0.63 -0.75 4.56 4.53 3hl5B1 TYR 329 HB2 -0.21 0.00 0.10 -0.04 3.06 2.92 3hl5B1 TYR 329 HB3 -0.12 -0.09 0.08 -0.04 2.98 2.82 3hl5B1 TYR 329 HD2 0.29 0.01 -0.08 -0.04 7.15 7.33 3hl5B1 TYR 329 HE2 0.23 0.00 -0.19 -0.04 6.85 6.85 3hl5B1 LEU 330 H -0.05 0.01 -0.28 -0.55 8.37 7.50 3hl5B1 LEU 330 HA -0.15 0.07 0.38 -0.75 4.35 3.90 3hl5B1 LEU 330 HB2 -0.22 -0.02 0.02 -0.04 1.64 1.37 3hl5B1 LEU 330 HB3 -0.05 0.19 0.03 -0.04 1.64 1.76 3hl5B1 LEU 330 HG -0.01 0.00 -0.30 -0.04 1.64 1.29 3hl5B1 LEU 330 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3hl5B1 LEU 330 HD23 0.16 0.04 -0.14 -0.04 0.89 0.91 3hl5B1 LEU 331 H -0.10 0.42 -0.22 -0.55 8.37 7.92 3hl5B1 LEU 331 HA -0.09 0.00 0.30 -0.75 4.35 3.80 3hl5B1 LEU 331 HB2 -0.05 0.14 0.04 -0.04 1.64 1.73 3hl5B1 LEU 331 HB3 -0.08 0.07 0.12 -0.04 1.64 1.70 3hl5B1 LEU 331 HG -0.05 -0.00 -0.19 -0.04 1.64 1.35 3hl5B1 LEU 331 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 3hl5B1 LEU 331 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.81 3hl5B1 GLU 332 H -0.14 0.45 -0.24 -0.55 8.60 8.12 3hl5B1 GLU 332 HA -0.09 0.01 0.38 -0.75 4.29 3.83 3hl5B1 GLU 332 HB2 -0.04 0.06 0.17 -0.04 2.09 2.23 3hl5B1 GLU 332 HB3 -0.10 0.05 0.16 -0.04 1.99 2.06 3hl5B1 GLU 332 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.17 3hl5B1 GLU 332 HG3 -0.02 -0.03 0.06 -0.04 2.34 2.30 3hl5B1 GLN 333 H -0.37 0.46 -0.16 -0.55 8.47 7.85 3hl5B1 GLN 333 HA -0.26 0.06 0.41 -0.75 4.36 3.82 3hl5B1 GLN 333 HB2 -0.79 0.02 0.09 -0.04 2.15 1.43 3hl5B1 GLN 333 HB3 -0.47 -0.05 0.02 -0.04 2.02 1.48 3hl5B1 GLN 333 HG2 -0.68 0.06 0.07 -0.04 2.40 1.80 3hl5B1 GLN 333 HG3 -0.66 0.01 0.01 -0.04 2.39 1.70 3hl5B1 GLN 333 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 3hl5B1 GLN 333 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 3hl5B1 LYS 334 H -0.47 0.46 -0.05 -0.55 8.42 7.80 3hl5B1 LYS 334 HA -0.56 0.17 0.92 -0.75 4.32 4.09 3hl5B1 LYS 334 HB2 -0.48 0.12 0.03 -0.04 1.87 1.50 3hl5B1 LYS 334 HB3 -1.01 -0.09 0.02 -0.04 1.79 0.67 3hl5B1 LYS 334 HG2 -1.77 -0.01 -0.07 -0.04 1.46 -0.44 3hl5B1 LYS 334 HG3 -1.40 -0.05 -0.05 -0.04 1.46 -0.08 3hl5B1 LYS 334 HD2 -1.04 0.18 -0.23 -0.04 1.69 0.56 3hl5B1 LYS 334 HD3 -2.50 -0.04 -0.11 -0.04 1.68 -1.01 3hl5B1 LYS 334 HE2 -1.45 -0.07 -0.06 -0.04 2.99 1.37 3hl5B1 LYS 334 HE3 -1.37 0.01 0.00 -0.04 2.99 1.59 3hl5B1 GLY 335 H -0.20 0.34 0.08 -0.55 8.43 8.09 3hl5B1 GLY 335 HA2 -0.08 0.16 0.42 -0.51 4.01 4.00 3hl5B1 GLY 335 HA3 -0.08 0.08 0.62 -0.51 4.01 4.11 3hl5B1 GLN 336 H -0.03 0.18 0.18 -0.55 8.47 8.26 3hl5B1 GLN 336 HA 0.00 0.12 0.40 -0.75 4.36 4.13 3hl5B1 GLN 336 HB2 -0.01 0.04 0.15 -0.04 2.15 2.28 3hl5B1 GLN 336 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 3hl5B1 GLN 336 HG2 -0.00 -0.02 -0.10 -0.04 2.40 2.24 3hl5B1 GLN 336 HG3 -0.00 0.04 0.06 -0.04 2.39 2.45 3hl5B1 GLN 336 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 3hl5B1 GLN 336 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 3hl5B1 GLU 337 H 0.00 0.11 -0.10 -0.55 8.60 8.06 3hl5B1 GLU 337 HA 0.00 0.08 0.39 -0.75 4.29 4.01 3hl5B1 GLU 337 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 3hl5B1 GLU 337 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 3hl5B1 GLU 337 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 3hl5B1 GLU 337 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 3hl5B1 TYR 338 H 0.10 0.20 -0.27 -0.55 8.29 7.76 3hl5B1 TYR 338 HA -0.05 0.04 0.42 -0.75 4.56 4.22 3hl5B1 TYR 338 HB2 -0.11 0.07 0.06 -0.04 3.06 3.04 3hl5B1 TYR 338 HB3 -0.12 0.16 -0.10 -0.04 2.98 2.87 3hl5B1 TYR 338 HD2 -0.08 0.02 -0.14 -0.04 7.15 6.90 3hl5B1 TYR 338 HE2 0.03 0.01 -0.11 -0.04 6.85 6.75 3hl5B1 ILE 339 H 0.11 0.35 -0.23 -0.55 8.25 7.93 3hl5B1 ILE 339 HA 0.00 0.04 0.35 -0.75 4.18 3.82 3hl5B1 ILE 339 HB 0.06 0.05 0.13 -0.04 1.89 2.09 3hl5B1 ILE 339 HG12 0.15 -0.05 -0.05 -0.04 1.49 1.50 3hl5B1 ILE 339 HG13 0.14 0.07 -0.03 -0.04 1.21 1.35 3hl5B1 ILE 339 HG23 0.13 0.05 -0.05 -0.04 0.93 1.02 3hl5B1 ILE 339 HD13 0.02 0.01 -0.16 -0.04 0.88 0.72 3hl5B1 ASN 340 H 0.02 0.57 -0.04 -0.55 8.53 8.53 3hl5B1 ASN 340 HA 0.06 0.04 0.40 -0.75 4.76 4.50 3hl5B1 ASN 340 HB2 -0.00 0.02 0.13 -0.04 2.88 2.99 3hl5B1 ASN 340 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 3hl5B1 ASN 340 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.92 3hl5B1 ASN 340 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.62 3hl5B1 ASN 341 H -0.06 0.58 -0.17 -0.55 8.53 8.33 3hl5B1 ASN 341 HA -0.05 0.07 0.44 -0.75 4.76 4.47 3hl5B1 ASN 341 HB2 -0.10 0.13 0.16 -0.04 2.88 3.03 3hl5B1 ASN 341 HB3 -0.09 -0.05 -0.01 -0.04 2.79 2.60 3hl5B1 ASN 341 HD21 -0.02 -0.08 -0.01 -0.04 7.03 6.88 3hl5B1 ASN 341 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.58 3hl5B1 ILE 342 H -0.21 0.38 -0.33 -0.55 8.25 7.54 3hl5B1 ILE 342 HA -0.22 -0.01 0.49 -0.75 4.18 3.68 3hl5B1 ILE 342 HB -0.32 0.20 0.12 -0.04 1.89 1.85 3hl5B1 ILE 342 HG12 -0.28 -0.07 0.02 -0.04 1.49 1.12 3hl5B1 ILE 342 HG13 -0.55 0.08 0.02 -0.04 1.21 0.72 3hl5B1 ILE 342 HG23 -0.52 -0.02 -0.20 -0.04 0.93 0.14 3hl5B1 ILE 342 HD13 -0.38 -0.03 -0.04 -0.04 0.88 0.40 3hl5B1 HIS 343 H -0.03 0.28 -0.29 -0.55 8.41 7.83 3hl5B1 HIS 343 HA -0.07 0.10 0.62 -0.75 4.63 4.52 3hl5B1 HIS 343 HB2 -0.05 0.04 0.10 -0.04 3.26 3.32 3hl5B1 HIS 343 HB3 -0.05 -0.08 0.05 -0.04 3.20 3.08 3hl5B1 HIS 343 HD2 -0.03 0.12 -0.01 -0.04 6.97 7.00 3hl5B1 HIS 343 HE1 -0.12 0.18 0.13 -0.04 7.75 7.90 3hl5B1 LEU 344 H -0.00 0.66 -0.01 -0.55 8.37 8.47 3hl5B1 LEU 344 HA -0.00 0.04 0.81 -0.75 4.35 4.45 3hl5B1 LEU 344 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.73 3hl5B1 LEU 344 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 3hl5B1 LEU 344 HG 0.02 0.15 0.02 -0.04 1.64 1.78 3hl5B1 LEU 344 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.79 3hl5B1 LEU 344 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 3hl5B1 THR 345 H -0.02 0.17 -0.17 -0.55 8.28 7.72 3hl5B1 THR 345 HA -0.05 0.20 0.11 -0.75 4.39 3.90 3hl5B1 THR 345 HB -0.05 0.10 0.00 -0.04 4.32 4.33 3hl5B1 THR 345 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18