============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 3 0.900 4.160 10.291 3.810 -99.200 -91.000 HIS 6 0.900 0.963 5.298 -6.907 -99.200 -91.000 TYR 12 0.840 -7.205 -13.023 -7.998 -99.200 -91.000 TYR 20 0.840 -4.337 -0.831 7.418 -99.200 -91.000 PHE 22 1.000 2.563 -4.920 1.131 -99.200 -91.000 PHE 23 1.000 2.575 0.500 2.069 -99.200 -91.000 HIS 32 0.900 -8.059 6.636 -3.567 -99.200 -91.000 PHE 49 1.000 0.982 4.274 5.974 -99.200 -91.000 HIS 52 0.900 9.555 11.172 4.177 -99.200 -91.000 HIS 68 0.900 8.379 -13.182 1.118 -99.200 -91.000 TYR 70 0.840 8.857 -4.198 -6.268 -99.200 -91.000 PHE 74 1.000 8.661 3.221 -5.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgnA12 THR 287 H 0.00 -0.06 0.06 -0.55 8.28 7.74 2hgnA12 THR 287 HA 0.00 0.01 0.16 -0.75 4.39 3.81 2hgnA12 THR 287 HB -0.01 -0.05 -0.25 -0.04 4.32 3.97 2hgnA12 THR 287 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 2hgnA12 GLY 288 H 0.07 0.27 0.30 -0.55 8.43 8.53 2hgnA12 GLY 288 HA2 0.02 -0.04 0.20 -0.51 4.01 3.68 2hgnA12 GLY 288 HA3 0.03 -0.15 -0.21 -0.51 4.01 3.17 2hgnA12 HIS 289 H 0.16 0.41 0.34 -0.55 8.41 8.78 2hgnA12 HIS 289 HA 0.06 0.09 0.80 -0.75 4.63 4.82 2hgnA12 HIS 289 HB2 0.07 -0.14 0.10 -0.04 3.26 3.26 2hgnA12 HIS 289 HB3 0.13 -0.11 -0.03 -0.04 3.20 3.15 2hgnA12 HIS 289 HD2 0.16 -0.06 -0.33 -0.04 6.97 6.70 2hgnA12 HIS 289 HE1 0.14 0.19 0.05 -0.04 7.75 8.09 2hgnA12 CYS 290 H -0.58 0.18 0.19 -0.55 8.50 7.74 2hgnA12 CYS 290 HA 0.05 0.16 0.51 -0.75 4.58 4.55 2hgnA12 CYS 290 HB2 -0.01 0.07 0.07 -0.04 2.97 3.06 2hgnA12 CYS 290 HB3 -0.04 0.02 -0.09 -0.04 2.97 2.82 2hgnA12 VAL 291 H 0.07 0.68 0.37 -0.55 8.24 8.81 2hgnA12 VAL 291 HA 0.23 0.13 0.96 -0.75 4.13 4.69 2hgnA12 VAL 291 HB 0.28 -0.02 -0.05 -0.04 2.12 2.29 2hgnA12 VAL 291 HG13 0.31 0.04 -0.24 -0.04 0.97 1.05 2hgnA12 VAL 291 HG23 0.36 -0.01 -0.25 -0.04 0.95 1.01 2hgnA12 HIS 292 H 0.32 0.65 0.34 -0.55 8.41 9.18 2hgnA12 HIS 292 HA 0.13 0.15 0.81 -0.75 4.63 4.97 2hgnA12 HIS 292 HB2 0.11 -0.07 0.02 -0.04 3.26 3.28 2hgnA12 HIS 292 HB3 0.17 0.09 0.16 -0.04 3.20 3.58 2hgnA12 HIS 292 HD2 0.07 -0.01 -0.07 -0.04 6.97 6.92 2hgnA12 HIS 292 HE1 0.05 -0.01 -0.11 -0.04 7.75 7.64 2hgnA12 MET 293 H -0.16 0.61 0.42 -0.55 8.47 8.79 2hgnA12 MET 293 HA -0.15 0.36 0.87 -0.75 4.52 4.84 2hgnA12 MET 293 HB2 -0.04 -0.13 -0.00 -0.04 2.15 1.94 2hgnA12 MET 293 HB3 -0.11 -0.01 -0.07 -0.04 2.03 1.79 2hgnA12 MET 293 HG2 -0.03 0.08 -0.35 -0.04 2.63 2.29 2hgnA12 MET 293 HG3 0.11 0.06 -0.29 -0.04 2.56 2.39 2hgnA12 MET 293 HE3 -0.46 0.02 -0.12 -0.04 2.10 1.50 2hgnA12 ARG 294 H -0.13 0.31 0.27 -0.55 8.46 8.35 2hgnA12 ARG 294 HA -0.05 0.26 0.93 -0.75 4.34 4.72 2hgnA12 ARG 294 HB2 -0.02 -0.02 0.10 -0.04 1.90 1.92 2hgnA12 ARG 294 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 2hgnA12 ARG 294 HG2 0.05 0.01 0.15 -0.04 1.67 1.84 2hgnA12 ARG 294 HG3 -0.38 -0.05 -0.46 -0.04 1.67 0.74 2hgnA12 ARG 294 HD2 0.37 0.00 -0.04 -0.04 3.22 3.50 2hgnA12 ARG 294 HD3 0.17 -0.00 -0.03 -0.04 3.22 3.31 2hgnA12 GLY 295 H -0.01 0.44 0.35 -0.55 8.43 8.65 2hgnA12 GLY 295 HA2 0.00 0.03 0.42 -0.51 4.01 3.96 2hgnA12 GLY 295 HA3 -0.00 0.05 0.72 -0.51 4.01 4.27 2hgnA12 LEU 296 H -0.04 0.26 0.06 -0.55 8.37 8.11 2hgnA12 LEU 296 HA -0.10 0.04 0.32 -0.75 4.35 3.86 2hgnA12 LEU 296 HB2 -0.03 -0.12 -0.07 -0.04 1.64 1.39 2hgnA12 LEU 296 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.52 2hgnA12 LEU 296 HG -0.05 0.11 -0.10 -0.04 1.64 1.56 2hgnA12 LEU 296 HD13 -0.01 -0.07 -0.15 -0.04 0.93 0.66 2hgnA12 LEU 296 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 2hgnA12 PRO 297 HA 0.02 0.19 0.37 -0.51 4.44 4.51 2hgnA12 PRO 297 HB2 -0.12 -0.08 -0.07 -0.04 2.28 1.97 2hgnA12 PRO 297 HB3 -0.06 0.12 0.02 -0.04 2.02 2.06 2hgnA12 PRO 297 HG2 -0.10 -0.07 -0.09 -0.04 2.03 1.73 2hgnA12 PRO 297 HG3 -0.13 0.07 -0.08 -0.04 2.03 1.85 2hgnA12 PRO 297 HD2 -0.10 0.04 0.11 -0.04 3.68 3.69 2hgnA12 PRO 297 HD3 -0.15 0.19 0.10 -0.04 3.65 3.75 2hgnA12 TYR 298 H 0.23 0.22 0.07 -0.55 8.29 8.26 2hgnA12 TYR 298 HA -0.02 -0.11 -0.08 -0.75 4.56 3.60 2hgnA12 TYR 298 HB2 -0.01 0.14 0.02 -0.04 3.06 3.17 2hgnA12 TYR 298 HB3 -0.01 0.14 0.13 -0.04 2.98 3.19 2hgnA12 TYR 298 HD2 -0.01 0.03 0.03 -0.04 7.15 7.15 2hgnA12 TYR 298 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2hgnA12 LYS 299 H -0.30 -0.02 -0.80 -0.55 8.42 6.76 2hgnA12 LYS 299 HA -0.22 0.19 0.66 -0.75 4.32 4.20 2hgnA12 LYS 299 HB2 -0.20 0.00 0.06 -0.04 1.87 1.68 2hgnA12 LYS 299 HB3 -0.48 0.04 -0.07 -0.04 1.79 1.24 2hgnA12 LYS 299 HG2 -0.26 0.03 -0.08 -0.04 1.46 1.12 2hgnA12 LYS 299 HG3 -0.47 -0.08 -0.12 -0.04 1.46 0.75 2hgnA12 LYS 299 HD2 -0.14 0.00 -0.13 -0.04 1.69 1.38 2hgnA12 LYS 299 HD3 -0.16 0.01 -0.33 -0.04 1.68 1.16 2hgnA12 LYS 299 HE2 -0.11 -0.02 -0.26 -0.04 2.99 2.57 2hgnA12 LYS 299 HE3 -0.11 0.02 -0.09 -0.04 2.99 2.77 2hgnA12 ALA 300 H -0.08 0.48 -0.16 -0.55 8.40 8.09 2hgnA12 ALA 300 HA -0.05 -0.04 0.36 -0.75 4.34 3.86 2hgnA12 ALA 300 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2hgnA12 THR 301 H -0.02 0.18 0.20 -0.55 8.28 8.10 2hgnA12 THR 301 HA -0.01 0.17 0.51 -0.75 4.39 4.31 2hgnA12 THR 301 HB -0.02 -0.29 -0.08 -0.04 4.32 3.89 2hgnA12 THR 301 HG23 -0.01 0.00 0.08 -0.04 1.22 1.26 2hgnA12 GLU 302 H 0.02 0.26 0.12 -0.55 8.60 8.46 2hgnA12 GLU 302 HA 0.09 0.06 0.37 -0.75 4.29 4.05 2hgnA12 GLU 302 HB2 0.14 0.08 0.04 -0.04 2.09 2.30 2hgnA12 GLU 302 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 2hgnA12 GLU 302 HG2 0.05 0.11 0.07 -0.04 2.34 2.53 2hgnA12 GLU 302 HG3 0.03 0.01 0.17 -0.04 2.34 2.50 2hgnA12 ASN 303 H 0.01 0.14 -0.07 -0.55 8.53 8.07 2hgnA12 ASN 303 HA -0.65 0.13 0.36 -0.75 4.76 3.85 2hgnA12 ASN 303 HB2 -0.24 0.10 0.05 -0.04 2.88 2.75 2hgnA12 ASN 303 HB3 -0.01 -0.00 0.08 -0.04 2.79 2.81 2hgnA12 ASN 303 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.94 2hgnA12 ASN 303 HD22 -0.03 0.08 -0.02 -0.04 7.74 7.72 2hgnA12 ASP 304 H -0.06 -0.02 -0.43 -0.55 8.40 7.34 2hgnA12 ASP 304 HA -0.06 0.11 0.30 -0.75 4.63 4.22 2hgnA12 ASP 304 HB2 -0.04 0.02 0.07 -0.04 2.71 2.71 2hgnA12 ASP 304 HB3 -0.02 -0.17 0.21 -0.04 2.70 2.68 2hgnA12 ILE 305 H 0.03 0.49 -0.16 -0.55 8.25 8.06 2hgnA12 ILE 305 HA 0.29 0.07 0.32 -0.75 4.18 4.10 2hgnA12 ILE 305 HB 0.11 0.00 -0.06 -0.04 1.89 1.90 2hgnA12 ILE 305 HG12 0.09 0.07 0.08 -0.04 1.49 1.68 2hgnA12 ILE 305 HG13 0.20 0.06 0.13 -0.04 1.21 1.56 2hgnA12 ILE 305 HG23 0.06 -0.01 -0.05 -0.04 0.93 0.89 2hgnA12 ILE 305 HD13 0.11 -0.04 -0.13 -0.04 0.88 0.78 2hgnA12 TYR 306 H 0.11 0.43 -0.03 -0.55 8.29 8.25 2hgnA12 TYR 306 HA 0.33 0.04 0.29 -0.75 4.56 4.47 2hgnA12 TYR 306 HB2 0.15 -0.04 0.03 -0.04 3.06 3.15 2hgnA12 TYR 306 HB3 0.07 -0.07 0.04 -0.04 2.98 2.99 2hgnA12 TYR 306 HD2 0.05 0.05 -0.27 -0.04 7.15 6.94 2hgnA12 TYR 306 HE2 0.03 0.01 -0.09 -0.04 6.85 6.75 2hgnA12 ASN 307 H -0.34 0.34 -0.19 -0.55 8.53 7.79 2hgnA12 ASN 307 HA 0.02 0.26 0.67 -0.75 4.76 4.96 2hgnA12 ASN 307 HB2 -0.09 -0.03 0.08 -0.04 2.88 2.80 2hgnA12 ASN 307 HB3 -0.40 0.01 0.10 -0.04 2.79 2.46 2hgnA12 ASN 307 HD21 -0.14 0.25 0.15 -0.04 7.03 7.26 2hgnA12 ASN 307 HD22 -0.04 -0.12 -0.06 -0.04 7.74 7.48 2hgnA12 PHE 308 H 0.06 0.14 -0.42 -0.55 8.34 7.56 2hgnA12 PHE 308 HA 0.02 0.11 0.71 -0.75 4.62 4.70 2hgnA12 PHE 308 HB2 -0.02 -0.01 0.10 -0.04 3.15 3.18 2hgnA12 PHE 308 HB3 -0.04 0.12 0.16 -0.04 3.06 3.27 2hgnA12 PHE 308 HD2 -0.06 0.05 -0.20 -0.04 7.28 7.02 2hgnA12 PHE 308 HE2 -0.27 -0.07 -0.13 -0.04 7.38 6.88 2hgnA12 PHE 308 HZ -0.47 -0.01 -0.04 -0.04 7.32 6.76 2hgnA12 PHE 309 H -0.67 0.41 -0.06 -0.55 8.34 7.47 2hgnA12 PHE 309 HA -1.08 -0.03 0.24 -0.75 4.62 3.00 2hgnA12 PHE 309 HB2 -0.14 0.12 0.20 -0.04 3.15 3.29 2hgnA12 PHE 309 HB3 -0.17 -0.03 0.04 -0.04 3.06 2.85 2hgnA12 PHE 309 HD2 -0.10 0.10 -0.06 -0.04 7.28 7.17 2hgnA12 PHE 309 HE2 0.01 -0.03 -0.19 -0.04 7.38 7.13 2hgnA12 PHE 309 HZ 0.09 -0.03 -0.20 -0.04 7.32 7.14 2hgnA12 SER 310 H 0.05 0.36 -0.04 -0.55 8.46 8.28 2hgnA12 SER 310 HA 0.01 0.20 0.16 -0.75 4.49 4.11 2hgnA12 SER 310 HB2 -0.06 -0.11 -0.06 -0.04 3.95 3.67 2hgnA12 SER 310 HB3 -0.02 0.03 0.15 -0.04 3.93 4.05 2hgnA12 PRO 311 HA 0.04 0.13 0.55 -0.51 4.44 4.65 2hgnA12 PRO 311 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 2hgnA12 PRO 311 HB3 0.01 0.00 0.16 -0.04 2.02 2.15 2hgnA12 PRO 311 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 2hgnA12 PRO 311 HG3 0.01 0.06 0.05 -0.04 2.03 2.12 2hgnA12 PRO 311 HD2 -0.02 0.08 0.13 -0.04 3.68 3.83 2hgnA12 PRO 311 HD3 0.01 0.19 0.10 -0.04 3.65 3.91 2hgnA12 LEU 312 H 0.07 0.61 -0.68 -0.55 8.37 7.82 2hgnA12 LEU 312 HA -0.06 0.01 0.27 -0.75 4.35 3.82 2hgnA12 LEU 312 HB2 0.17 0.10 -0.13 -0.04 1.64 1.74 2hgnA12 LEU 312 HB3 -0.21 -0.18 -0.09 -0.04 1.64 1.11 2hgnA12 LEU 312 HG -0.11 0.05 -0.18 -0.04 1.64 1.36 2hgnA12 LEU 312 HD13 -0.82 -0.02 -0.17 -0.04 0.93 -0.13 2hgnA12 LEU 312 HD23 -0.25 0.01 -0.25 -0.04 0.89 0.36 2hgnA12 ASN 313 H 0.02 0.06 -0.03 -0.55 8.53 8.03 2hgnA12 ASN 313 HA -0.11 0.22 0.59 -0.75 4.76 4.71 2hgnA12 ASN 313 HB2 0.00 -0.05 0.08 -0.04 2.88 2.87 2hgnA12 ASN 313 HB3 -0.02 -0.02 0.00 -0.04 2.79 2.71 2hgnA12 ASN 313 HD21 0.10 0.49 -0.33 -0.04 7.03 7.25 2hgnA12 ASN 313 HD22 0.09 -0.05 -0.09 -0.04 7.74 7.64 2hgnA12 PRO 314 HA -0.20 0.01 0.58 -0.51 4.44 4.32 2hgnA12 PRO 314 HB2 -0.47 0.09 -0.04 -0.04 2.28 1.81 2hgnA12 PRO 314 HB3 -0.97 -0.12 -0.02 -0.04 2.02 0.87 2hgnA12 PRO 314 HG2 -1.05 0.01 -0.02 -0.04 2.03 0.94 2hgnA12 PRO 314 HG3 -0.51 0.01 -0.05 -0.04 2.03 1.44 2hgnA12 PRO 314 HD2 -0.98 0.16 0.05 -0.04 3.68 2.86 2hgnA12 PRO 314 HD3 -0.07 0.17 -0.34 -0.04 3.65 3.37 2hgnA12 VAL 315 H -0.06 0.21 0.37 -0.55 8.24 8.21 2hgnA12 VAL 315 HA -0.07 0.07 0.50 -0.75 4.13 3.88 2hgnA12 VAL 315 HB -0.02 -0.02 0.15 -0.04 2.12 2.18 2hgnA12 VAL 315 HG13 -0.01 0.02 0.10 -0.04 0.97 1.04 2hgnA12 VAL 315 HG23 -0.01 -0.00 -0.06 -0.04 0.95 0.84 2hgnA12 ARG 316 H -0.15 0.36 -0.19 -0.55 8.46 7.92 2hgnA12 ARG 316 HA -0.06 0.14 0.35 -0.75 4.34 4.02 2hgnA12 ARG 316 HB2 -0.04 0.14 -0.03 -0.04 1.90 1.93 2hgnA12 ARG 316 HB3 -0.06 -0.09 -0.06 -0.04 1.80 1.56 2hgnA12 ARG 316 HG2 -0.01 -0.08 -0.32 -0.04 1.67 1.21 2hgnA12 ARG 316 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 2hgnA12 ARG 316 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 2hgnA12 ARG 316 HD3 -0.02 -0.05 -0.10 -0.04 3.22 3.00 2hgnA12 VAL 317 H -0.02 0.29 0.17 -0.55 8.24 8.13 2hgnA12 VAL 317 HA -0.04 0.05 0.81 -0.75 4.13 4.19 2hgnA12 VAL 317 HB 0.05 -0.05 0.04 -0.04 2.12 2.12 2hgnA12 VAL 317 HG13 0.07 -0.01 0.08 -0.04 0.97 1.07 2hgnA12 VAL 317 HG23 0.01 0.02 -0.16 -0.04 0.95 0.77 2hgnA12 HIS 318 H 0.07 0.66 0.21 -0.55 8.41 8.81 2hgnA12 HIS 318 HA 0.01 0.16 0.74 -0.75 4.63 4.79 2hgnA12 HIS 318 HB2 -0.00 0.03 -0.12 -0.04 3.26 3.12 2hgnA12 HIS 318 HB3 0.01 -0.01 0.02 -0.04 3.20 3.17 2hgnA12 HIS 318 HD2 0.01 0.03 0.02 -0.04 6.97 6.98 2hgnA12 HIS 318 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 2hgnA12 ILE 319 H -0.04 0.12 -0.06 -0.55 8.25 7.72 2hgnA12 ILE 319 HA -0.07 0.01 0.56 -0.75 4.18 3.93 2hgnA12 ILE 319 HB 0.00 -0.07 0.09 -0.04 1.89 1.87 2hgnA12 ILE 319 HG12 -0.01 -0.20 -0.07 -0.04 1.49 1.17 2hgnA12 ILE 319 HG13 -0.03 0.11 -0.13 -0.04 1.21 1.12 2hgnA12 ILE 319 HG23 -0.02 0.02 0.03 -0.04 0.93 0.92 2hgnA12 ILE 319 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.60 2hgnA12 GLU 320 H -0.09 0.12 0.05 -0.55 8.60 8.13 2hgnA12 GLU 320 HA -0.10 0.09 0.53 -0.75 4.29 4.06 2hgnA12 GLU 320 HB2 -0.41 0.07 -0.34 -0.04 2.09 1.37 2hgnA12 GLU 320 HB3 -0.07 0.09 -0.08 -0.04 1.99 1.88 2hgnA12 GLU 320 HG2 -0.18 0.12 0.02 -0.04 2.34 2.26 2hgnA12 GLU 320 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.22 2hgnA12 ILE 321 H -0.02 0.40 0.07 -0.55 8.25 8.15 2hgnA12 ILE 321 HA 0.01 0.21 0.18 -0.75 4.18 3.82 2hgnA12 ILE 321 HB -0.00 0.16 0.07 -0.04 1.89 2.08 2hgnA12 ILE 321 HG12 0.02 -0.35 0.11 -0.04 1.49 1.23 2hgnA12 ILE 321 HG13 0.01 0.01 0.16 -0.04 1.21 1.35 2hgnA12 ILE 321 HG23 0.01 -0.11 -0.22 -0.04 0.93 0.57 2hgnA12 ILE 321 HD13 0.02 0.07 -0.01 -0.04 0.88 0.92 2hgnA12 GLY 322 H 0.01 0.07 0.09 -0.55 8.43 8.06 2hgnA12 GLY 322 HA2 0.01 0.11 0.30 -0.51 4.01 3.92 2hgnA12 GLY 322 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 2hgnA12 PRO 323 HA 0.01 0.18 0.53 -0.51 4.44 4.66 2hgnA12 PRO 323 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 2hgnA12 PRO 323 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 2hgnA12 PRO 323 HG2 0.02 -0.12 0.05 -0.04 2.03 1.94 2hgnA12 PRO 323 HG3 0.03 0.23 0.02 -0.04 2.03 2.26 2hgnA12 PRO 323 HD2 0.02 -0.25 -0.06 -0.04 3.68 3.35 2hgnA12 PRO 323 HD3 0.02 0.22 0.07 -0.04 3.65 3.93 2hgnA12 ASP 324 H 0.00 -0.17 -0.06 -0.55 8.40 7.63 2hgnA12 ASP 324 HA -0.00 0.12 0.46 -0.75 4.63 4.45 2hgnA12 ASP 324 HB2 0.00 0.25 -0.26 -0.04 2.71 2.66 2hgnA12 ASP 324 HB3 0.00 -0.04 -0.26 -0.04 2.70 2.36 2hgnA12 GLY 325 H -0.00 -0.18 -0.03 -0.55 8.43 7.67 2hgnA12 GLY 325 HA2 -0.02 -0.09 -0.03 -0.51 4.01 3.36 2hgnA12 GLY 325 HA3 -0.01 0.27 0.53 -0.51 4.01 4.28 2hgnA12 ARG 326 H 0.02 -0.09 -0.04 -0.55 8.46 7.79 2hgnA12 ARG 326 HA 0.01 0.26 0.26 -0.75 4.34 4.11 2hgnA12 ARG 326 HB2 0.03 -0.13 0.05 -0.04 1.90 1.82 2hgnA12 ARG 326 HB3 0.06 0.21 0.20 -0.04 1.80 2.23 2hgnA12 ARG 326 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2hgnA12 ARG 326 HG3 -0.03 0.13 -0.27 -0.04 1.67 1.46 2hgnA12 ARG 326 HD2 -0.01 0.15 -0.61 -0.04 3.22 2.71 2hgnA12 ARG 326 HD3 0.00 -0.26 -0.42 -0.04 3.22 2.51 2hgnA12 VAL 327 H 0.04 -0.06 -0.17 -0.55 8.24 7.50 2hgnA12 VAL 327 HA 0.10 0.25 0.78 -0.75 4.13 4.51 2hgnA12 VAL 327 HB 0.03 -0.27 0.13 -0.04 2.12 1.97 2hgnA12 VAL 327 HG13 0.02 0.04 -0.06 -0.04 0.97 0.92 2hgnA12 VAL 327 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 2hgnA12 THR 328 H 0.03 -0.10 0.12 -0.55 8.28 7.78 2hgnA12 THR 328 HA 0.03 0.38 0.68 -0.75 4.39 4.72 2hgnA12 THR 328 HB 0.02 0.08 -0.19 -0.04 4.32 4.18 2hgnA12 THR 328 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 2hgnA12 GLY 329 H 0.01 -0.16 -0.02 -0.55 8.43 7.72 2hgnA12 GLY 329 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2hgnA12 GLY 329 HA3 -0.01 0.08 0.24 -0.51 4.01 3.82 2hgnA12 GLU 330 H 0.01 0.49 0.14 -0.55 8.60 8.69 2hgnA12 GLU 330 HA 0.02 0.33 1.14 -0.75 4.29 5.02 2hgnA12 GLU 330 HB2 0.05 -0.07 0.13 -0.04 2.09 2.15 2hgnA12 GLU 330 HB3 0.09 0.05 0.16 -0.04 1.99 2.24 2hgnA12 GLU 330 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 2hgnA12 GLU 330 HG3 0.02 -0.09 -0.60 -0.04 2.34 1.62 2hgnA12 ALA 331 H 0.03 0.44 0.31 -0.55 8.40 8.63 2hgnA12 ALA 331 HA 0.05 0.18 0.70 -0.75 4.34 4.51 2hgnA12 ALA 331 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 2hgnA12 ASP 332 H 0.10 0.62 0.25 -0.55 8.40 8.83 2hgnA12 ASP 332 HA 0.17 0.35 0.99 -0.75 4.63 5.38 2hgnA12 ASP 332 HB2 0.27 -0.01 -0.00 -0.04 2.71 2.93 2hgnA12 ASP 332 HB3 0.12 -0.04 0.01 -0.04 2.70 2.76 2hgnA12 VAL 333 H 0.06 0.51 0.35 -0.55 8.24 8.61 2hgnA12 VAL 333 HA -0.10 0.03 0.84 -0.75 4.13 4.14 2hgnA12 VAL 333 HB -0.21 0.04 0.09 -0.04 2.12 1.99 2hgnA12 VAL 333 HG13 0.21 0.06 -0.33 -0.04 0.97 0.87 2hgnA12 VAL 333 HG23 -0.76 -0.00 -0.19 -0.04 0.95 -0.04 2hgnA12 GLU 334 H -0.33 0.74 0.31 -0.55 8.60 8.77 2hgnA12 GLU 334 HA -0.10 0.21 0.93 -0.75 4.29 4.58 2hgnA12 GLU 334 HB2 -0.10 0.01 -0.08 -0.04 2.09 1.88 2hgnA12 GLU 334 HB3 -0.07 -0.03 -0.04 -0.04 1.99 1.81 2hgnA12 GLU 334 HG2 -0.03 0.18 -0.11 -0.04 2.34 2.34 2hgnA12 GLU 334 HG3 -0.05 -0.06 -0.27 -0.04 2.34 1.93 2hgnA12 PHE 335 H 0.13 0.39 0.12 -0.55 8.34 8.42 2hgnA12 PHE 335 HA -0.09 0.14 0.53 -0.75 4.62 4.46 2hgnA12 PHE 335 HB2 -0.00 -0.03 -0.14 -0.04 3.15 2.93 2hgnA12 PHE 335 HB3 -0.11 -0.02 -0.26 -0.04 3.06 2.62 2hgnA12 PHE 335 HD2 -0.16 0.00 -0.37 -0.04 7.28 6.71 2hgnA12 PHE 335 HE2 -0.54 0.05 -0.20 -0.04 7.38 6.65 2hgnA12 PHE 335 HZ -0.60 0.09 -0.12 -0.04 7.32 6.65 2hgnA12 ALA 336 H 0.14 0.27 0.16 -0.55 8.40 8.43 2hgnA12 ALA 336 HA 0.05 0.24 0.84 -0.75 4.34 4.71 2hgnA12 ALA 336 HB3 -0.00 0.03 0.25 -0.04 1.41 1.65 2hgnA12 THR 337 H 0.11 0.26 -0.53 -0.55 8.28 7.58 2hgnA12 THR 337 HA 0.11 0.22 0.39 -0.75 4.39 4.37 2hgnA12 THR 337 HB 0.03 -0.17 0.15 -0.04 4.32 4.30 2hgnA12 THR 337 HG23 0.02 0.02 -0.36 -0.04 1.22 0.86 2hgnA12 HIS 338 H 0.14 0.17 0.23 -0.55 8.41 8.41 2hgnA12 HIS 338 HA -0.73 0.07 0.50 -0.75 4.63 3.72 2hgnA12 HIS 338 HB2 0.11 0.03 -0.29 -0.04 3.26 3.07 2hgnA12 HIS 338 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.20 2hgnA12 HIS 338 HD2 -0.03 0.00 -0.13 -0.04 6.97 6.77 2hgnA12 HIS 338 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 2hgnA12 GLU 339 H -0.02 0.06 -0.19 -0.55 8.60 7.91 2hgnA12 GLU 339 HA -0.08 0.09 0.35 -0.75 4.29 3.89 2hgnA12 GLU 339 HB2 -0.05 0.01 0.10 -0.04 2.09 2.12 2hgnA12 GLU 339 HB3 -0.06 0.10 0.01 -0.04 1.99 2.00 2hgnA12 GLU 339 HG2 0.03 -0.11 -0.01 -0.04 2.34 2.21 2hgnA12 GLU 339 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2hgnA12 GLU 340 H -0.20 0.18 -0.18 -0.55 8.60 7.86 2hgnA12 GLU 340 HA -0.32 0.13 0.52 -0.75 4.29 3.86 2hgnA12 GLU 340 HB2 -0.19 0.23 -0.07 -0.04 2.09 2.03 2hgnA12 GLU 340 HB3 -0.26 -0.07 -0.47 -0.04 1.99 1.15 2hgnA12 GLU 340 HG2 -0.13 -0.21 -0.14 -0.04 2.34 1.81 2hgnA12 GLU 340 HG3 -1.33 0.02 -0.33 -0.04 2.34 0.66 2hgnA12 ALA 341 H -0.50 0.57 -0.22 -0.55 8.40 7.70 2hgnA12 ALA 341 HA -0.78 0.07 0.18 -0.75 4.34 3.06 2hgnA12 ALA 341 HB3 -0.47 -0.00 -0.02 -0.04 1.41 0.89 2hgnA12 VAL 342 H -0.39 0.65 -0.03 -0.55 8.24 7.92 2hgnA12 VAL 342 HA -0.22 0.03 0.61 -0.75 4.13 3.80 2hgnA12 VAL 342 HB -0.37 0.09 0.12 -0.04 2.12 1.92 2hgnA12 VAL 342 HG13 -0.11 -0.01 -0.05 -0.04 0.97 0.76 2hgnA12 VAL 342 HG23 -0.10 -0.01 0.02 -0.04 0.95 0.83 2hgnA12 ALA 343 H -0.27 0.24 -0.40 -0.55 8.40 7.43 2hgnA12 ALA 343 HA -0.12 0.08 0.60 -0.75 4.34 4.14 2hgnA12 ALA 343 HB3 -0.18 0.05 0.09 -0.04 1.41 1.33 2hgnA12 ALA 344 H -0.39 0.09 -0.56 -0.55 8.40 6.99 2hgnA12 ALA 344 HA -0.15 0.17 0.36 -0.75 4.34 3.97 2hgnA12 ALA 344 HB3 -0.80 -0.02 -0.01 -0.04 1.41 0.54 2hgnA12 MET 345 H -0.14 0.16 -0.28 -0.55 8.47 7.66 2hgnA12 MET 345 HA -0.01 0.04 0.51 -0.75 4.52 4.32 2hgnA12 MET 345 HB2 -0.09 0.20 0.23 -0.04 2.15 2.45 2hgnA12 MET 345 HB3 -0.06 -0.02 0.03 -0.04 2.03 1.93 2hgnA12 MET 345 HG2 -0.11 0.08 0.07 -0.04 2.63 2.63 2hgnA12 MET 345 HG3 -0.08 -0.04 0.08 -0.04 2.56 2.47 2hgnA12 MET 345 HE3 0.08 0.03 -0.29 -0.04 2.10 1.87 2hgnA12 SER 346 H -0.05 0.34 -0.29 -0.55 8.46 7.91 2hgnA12 SER 346 HA -0.01 -0.02 -0.00 -0.75 4.49 3.70 2hgnA12 SER 346 HB2 -0.02 -0.07 0.13 -0.04 3.95 3.95 2hgnA12 SER 346 HB3 -0.05 0.17 0.16 -0.04 3.93 4.17 2hgnA12 LYS 347 H 0.03 0.30 -0.23 -0.55 8.42 7.96 2hgnA12 LYS 347 HA 0.05 0.10 0.77 -0.75 4.32 4.48 2hgnA12 LYS 347 HB2 0.09 -0.06 0.03 -0.04 1.87 1.89 2hgnA12 LYS 347 HB3 0.06 0.05 -0.12 -0.04 1.79 1.73 2hgnA12 LYS 347 HG2 0.16 -0.19 -0.43 -0.04 1.46 0.96 2hgnA12 LYS 347 HG3 0.16 0.16 -0.07 -0.04 1.46 1.67 2hgnA12 LYS 347 HD2 0.08 -0.14 -0.14 -0.04 1.69 1.44 2hgnA12 LYS 347 HD3 0.15 -0.05 0.01 -0.04 1.68 1.75 2hgnA12 LYS 347 HE2 0.07 -0.09 0.00 -0.04 2.99 2.92 2hgnA12 LYS 347 HE3 0.05 0.23 0.11 -0.04 2.99 3.34 2hgnA12 ASP 348 H 0.03 0.41 0.22 -0.55 8.40 8.51 2hgnA12 ASP 348 HA -0.02 0.06 0.48 -0.75 4.63 4.40 2hgnA12 ASP 348 HB2 -0.04 0.01 0.20 -0.04 2.71 2.83 2hgnA12 ASP 348 HB3 -0.06 0.13 0.28 -0.04 2.70 3.01 2hgnA12 ARG 349 H 0.11 0.50 0.57 -0.55 8.46 9.09 2hgnA12 ARG 349 HA 0.19 -0.12 0.24 -0.75 4.34 3.90 2hgnA12 ARG 349 HB2 0.01 -0.05 0.14 -0.04 1.90 1.96 2hgnA12 ARG 349 HB3 0.13 -0.01 0.18 -0.04 1.80 2.06 2hgnA12 ARG 349 HG2 0.04 0.15 0.13 -0.04 1.67 1.95 2hgnA12 ARG 349 HG3 0.01 0.02 -0.24 -0.04 1.67 1.42 2hgnA12 ARG 349 HD2 -0.24 -0.05 -0.07 -0.04 3.22 2.82 2hgnA12 ARG 349 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 2hgnA12 ALA 350 H -0.06 0.51 -0.36 -0.55 8.40 7.94 2hgnA12 ALA 350 HA -0.09 0.13 -0.18 -0.75 4.34 3.45 2hgnA12 ALA 350 HB3 0.22 0.05 -0.19 -0.04 1.41 1.44 2hgnA12 ASN 351 H -0.45 0.53 0.15 -0.55 8.53 8.21 2hgnA12 ASN 351 HA -0.51 0.21 0.67 -0.75 4.76 4.38 2hgnA12 ASN 351 HB2 -2.94 0.04 -0.06 -0.04 2.88 -0.13 2hgnA12 ASN 351 HB3 -0.82 0.07 0.15 -0.04 2.79 2.15 2hgnA12 ASN 351 HD21 -0.71 0.02 -0.06 -0.04 7.03 6.24 2hgnA12 ASN 351 HD22 -0.24 -0.08 -0.07 -0.04 7.74 7.31 2hgnA12 MET 352 H -0.31 0.48 0.08 -0.55 8.47 8.16 2hgnA12 MET 352 HA -0.15 0.01 -0.18 -0.75 4.52 3.44 2hgnA12 MET 352 HB2 -0.10 -0.03 -0.04 -0.04 2.15 1.94 2hgnA12 MET 352 HB3 -0.20 -0.04 -0.04 -0.04 2.03 1.70 2hgnA12 MET 352 HG2 -0.10 0.11 -0.05 -0.04 2.63 2.55 2hgnA12 MET 352 HG3 -0.15 0.07 -0.25 -0.04 2.56 2.19 2hgnA12 MET 352 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2hgnA12 GLN 353 H -0.07 0.32 0.38 -0.55 8.47 8.55 2hgnA12 GLN 353 HA -0.01 0.01 0.34 -0.75 4.36 3.96 2hgnA12 GLN 353 HB2 -0.00 0.12 0.28 -0.04 2.15 2.51 2hgnA12 GLN 353 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 2hgnA12 GLN 353 HG2 -0.02 -0.00 -0.55 -0.04 2.40 1.78 2hgnA12 GLN 353 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.29 2hgnA12 GLN 353 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2hgnA12 GLN 353 HE22 -0.08 -0.01 -0.06 -0.04 7.69 7.50 2hgnA12 HIS 354 H 0.01 0.32 -0.31 -0.55 8.41 7.88 2hgnA12 HIS 354 HA -0.06 -0.00 -0.05 -0.75 4.63 3.76 2hgnA12 HIS 354 HB2 -0.02 -0.03 -0.08 -0.04 3.26 3.10 2hgnA12 HIS 354 HB3 -0.02 0.10 0.16 -0.04 3.20 3.40 2hgnA12 HIS 354 HD2 0.00 0.09 -0.09 -0.04 6.97 6.92 2hgnA12 HIS 354 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 2hgnA12 ARG 355 H -0.22 0.01 -0.15 -0.55 8.46 7.55 2hgnA12 ARG 355 HA -0.14 0.10 0.52 -0.75 4.34 4.06 2hgnA12 ARG 355 HB2 -0.06 0.24 -0.74 -0.04 1.90 1.29 2hgnA12 ARG 355 HB3 -0.08 -0.04 -0.15 -0.04 1.80 1.49 2hgnA12 ARG 355 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.62 2hgnA12 ARG 355 HG3 -0.03 -0.01 0.14 -0.04 1.67 1.72 2hgnA12 ARG 355 HD2 -0.02 0.07 -0.01 -0.04 3.22 3.22 2hgnA12 ARG 355 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 2hgnA12 TYR 356 H 0.05 0.15 0.13 -0.55 8.29 8.07 2hgnA12 TYR 356 HA -0.13 -0.01 0.21 -0.75 4.56 3.88 2hgnA12 TYR 356 HB2 -0.07 0.02 0.10 -0.04 3.06 3.06 2hgnA12 TYR 356 HB3 -0.06 0.02 0.09 -0.04 2.98 2.99 2hgnA12 TYR 356 HD2 -0.02 -0.03 -0.24 -0.04 7.15 6.81 2hgnA12 TYR 356 HE2 0.03 -0.03 -0.10 -0.04 6.85 6.71 2hgnA12 ILE 357 H -1.04 0.33 0.21 -0.55 8.25 7.21 2hgnA12 ILE 357 HA -0.25 0.21 0.72 -0.75 4.18 4.10 2hgnA12 ILE 357 HB -0.36 0.07 0.07 -0.04 1.89 1.62 2hgnA12 ILE 357 HG12 -0.39 -0.03 -0.43 -0.04 1.49 0.60 2hgnA12 ILE 357 HG13 -0.52 -0.05 -0.10 -0.04 1.21 0.50 2hgnA12 ILE 357 HG23 -0.18 0.01 -0.25 -0.04 0.93 0.46 2hgnA12 ILE 357 HD13 -0.18 0.04 -0.24 -0.04 0.88 0.46 2hgnA12 GLU 358 H -0.13 0.61 0.27 -0.55 8.60 8.80 2hgnA12 GLU 358 HA 0.19 0.12 0.66 -0.75 4.29 4.50 2hgnA12 GLU 358 HB2 0.03 -0.13 0.35 -0.04 2.09 2.30 2hgnA12 GLU 358 HB3 0.25 0.01 0.12 -0.04 1.99 2.33 2hgnA12 GLU 358 HG2 0.17 0.03 0.07 -0.04 2.34 2.57 2hgnA12 GLU 358 HG3 0.09 -0.04 0.03 -0.04 2.34 2.39 2hgnA12 LEU 359 H -0.31 0.51 0.21 -0.55 8.37 8.24 2hgnA12 LEU 359 HA -0.03 0.17 0.82 -0.75 4.35 4.55 2hgnA12 LEU 359 HB2 -0.20 -0.02 0.32 -0.04 1.64 1.70 2hgnA12 LEU 359 HB3 0.06 0.01 0.03 -0.04 1.64 1.70 2hgnA12 LEU 359 HG -0.15 0.04 0.04 -0.04 1.64 1.53 2hgnA12 LEU 359 HD13 -0.04 0.04 0.09 -0.04 0.93 0.98 2hgnA12 LEU 359 HD23 -0.60 -0.03 -0.08 -0.04 0.89 0.14 2hgnA12 PHE 360 H 0.22 0.67 0.30 -0.55 8.34 8.97 2hgnA12 PHE 360 HA 0.11 0.04 0.86 -0.75 4.62 4.88 2hgnA12 PHE 360 HB2 0.13 0.01 -0.01 -0.04 3.15 3.24 2hgnA12 PHE 360 HB3 0.13 0.10 -0.02 -0.04 3.06 3.23 2hgnA12 PHE 360 HD2 0.06 0.03 -0.31 -0.04 7.28 7.02 2hgnA12 PHE 360 HE2 0.10 -0.06 -0.01 -0.04 7.38 7.38 2hgnA12 PHE 360 HZ 0.14 -0.03 -0.00 -0.04 7.32 7.40 2hgnA12 LEU 361 H 0.14 0.16 0.18 -0.55 8.37 8.30 2hgnA12 LEU 361 HA 0.24 0.03 0.70 -0.75 4.35 4.56 2hgnA12 LEU 361 HB2 0.12 0.05 0.05 -0.04 1.64 1.82 2hgnA12 LEU 361 HB3 0.17 -0.11 0.12 -0.04 1.64 1.78 2hgnA12 LEU 361 HG -0.00 0.02 0.05 -0.04 1.64 1.67 2hgnA12 LEU 361 HD13 -0.30 0.01 0.02 -0.04 0.93 0.62 2hgnA12 LEU 361 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 2hgnA12 ASN 362 H 0.12 0.11 0.34 -0.55 8.53 8.56 2hgnA12 ASN 362 HA 0.10 0.15 0.58 -0.75 4.76 4.83 2hgnA12 ASN 362 HB2 0.03 -0.00 0.14 -0.04 2.88 3.01 2hgnA12 ASN 362 HB3 0.11 0.13 -0.24 -0.04 2.79 2.75 2hgnA12 ASN 362 HD21 0.16 0.04 -0.06 -0.04 7.03 7.13 2hgnA12 ASN 362 HD22 0.06 0.05 -0.45 -0.04 7.74 7.36 2hgnA12 SER 363 H 0.10 -0.01 0.26 -0.55 8.46 8.27 2hgnA12 SER 363 HA -0.05 0.22 0.75 -0.75 4.49 4.65 2hgnA12 SER 363 HB2 -1.05 0.11 0.23 -0.04 3.95 3.19 2hgnA12 SER 363 HB3 -0.71 0.05 0.20 -0.04 3.93 3.43 2hgnA12 THR 364 H 0.00 0.16 0.22 -0.55 8.28 8.11 2hgnA12 THR 364 HA 0.07 0.14 0.53 -0.75 4.39 4.38 2hgnA12 THR 364 HB 0.02 0.09 0.10 -0.04 4.32 4.50 2hgnA12 THR 364 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 2hgnA12 THR 365 H 0.03 0.26 0.13 -0.55 8.28 8.16 2hgnA12 THR 365 HA 0.13 -0.27 0.92 -0.75 4.39 4.42 2hgnA12 THR 365 HB 0.05 -0.10 0.23 -0.04 4.32 4.46 2hgnA12 THR 365 HG23 -0.04 0.04 0.14 -0.04 1.22 1.33 2hgnA12 GLY 366 H 0.13 0.45 -0.49 -0.55 8.43 7.98 2hgnA12 GLY 366 HA2 0.03 0.18 0.66 -0.51 4.01 4.37 2hgnA12 GLY 366 HA3 0.04 0.09 0.13 -0.51 4.01 3.77 2hgnA12 ALA 367 H 0.02 0.17 -0.01 -0.55 8.40 8.04 2hgnA12 ALA 367 HA 0.03 0.21 0.30 -0.75 4.34 4.12 2hgnA12 ALA 367 HB3 0.01 0.04 -0.11 -0.04 1.41 1.32