============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 11 0.900 -2.651 12.798 -2.200 -99.200 -91.000 PHE 20 1.000 -10.416 -18.064 2.698 -99.200 -91.000 PHE 30 1.000 0.114 -3.333 4.167 -99.200 -91.000 HIS 46 0.900 -22.172 -12.860 -6.999 -99.200 -91.000 TYR 52 0.840 -4.029 -5.087 -8.205 -99.200 -91.000 PHE 54 1.000 -8.909 0.063 -6.665 -99.200 -91.000 PHE 57 1.000 -4.700 5.918 4.118 -99.200 -91.000 TYR 73 0.840 6.795 -10.866 4.014 -99.200 -91.000 TYR 78 0.840 2.993 -11.605 -3.300 -99.200 -91.000 PHE 82 1.000 1.895 -2.559 -6.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgwA12 GLY 284 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2dgwA12 GLY 284 HA3 0.00 -0.03 0.21 -0.51 4.01 3.68 2dgwA12 SER 285 H 0.00 0.25 0.17 -0.55 8.46 8.33 2dgwA12 SER 285 HA 0.00 0.08 0.41 -0.75 4.49 4.23 2dgwA12 SER 285 HB2 0.00 -0.01 -0.25 -0.04 3.95 3.65 2dgwA12 SER 285 HB3 0.00 -0.10 0.02 -0.04 3.93 3.81 2dgwA12 SER 286 H 0.00 0.23 0.09 -0.55 8.46 8.23 2dgwA12 SER 286 HA 0.00 0.08 0.85 -0.75 4.49 4.67 2dgwA12 SER 286 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 2dgwA12 SER 286 HB3 0.00 0.04 -0.10 -0.04 3.93 3.83 2dgwA12 GLY 287 H 0.00 0.11 0.04 -0.55 8.43 8.03 2dgwA12 GLY 287 HA2 0.00 0.17 0.50 -0.51 4.01 4.18 2dgwA12 GLY 287 HA3 0.00 -0.02 0.38 -0.51 4.01 3.86 2dgwA12 SER 288 H 0.01 0.12 0.05 -0.55 8.46 8.09 2dgwA12 SER 288 HA 0.01 0.21 0.59 -0.75 4.49 4.55 2dgwA12 SER 288 HB2 0.02 0.08 0.11 -0.04 3.95 4.12 2dgwA12 SER 288 HB3 0.01 -0.04 0.08 -0.04 3.93 3.94 2dgwA12 SER 289 H 0.00 0.20 -0.85 -0.55 8.46 7.27 2dgwA12 SER 289 HA -0.01 -0.05 0.25 -0.75 4.49 3.93 2dgwA12 SER 289 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.89 2dgwA12 SER 289 HB3 -0.00 -0.04 0.00 -0.04 3.93 3.86 2dgwA12 GLY 290 H -0.01 0.03 0.12 -0.55 8.43 8.02 2dgwA12 GLY 290 HA2 -0.03 0.00 0.34 -0.51 4.01 3.81 2dgwA12 GLY 290 HA3 -0.03 -0.04 0.38 -0.51 4.01 3.81 2dgwA12 THR 291 H -0.06 0.08 0.20 -0.55 8.28 7.95 2dgwA12 THR 291 HA -0.15 -0.03 0.34 -0.75 4.39 3.79 2dgwA12 THR 291 HB 0.05 -0.11 0.19 -0.04 4.32 4.41 2dgwA12 THR 291 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2dgwA12 THR 292 H -0.17 0.03 -0.41 -0.55 8.28 7.18 2dgwA12 THR 292 HA -0.07 0.15 0.87 -0.75 4.39 4.58 2dgwA12 THR 292 HB -0.02 0.23 -0.07 -0.04 4.32 4.42 2dgwA12 THR 292 HG23 -0.05 -0.04 -0.15 -0.04 1.22 0.95 2dgwA12 CYS 293 H 0.02 0.17 0.13 -0.55 8.50 8.27 2dgwA12 CYS 293 HA 0.06 0.07 0.33 -0.75 4.58 4.28 2dgwA12 CYS 293 HB2 -0.03 0.05 -0.25 -0.04 2.97 2.70 2dgwA12 CYS 293 HB3 -0.00 -0.01 0.18 -0.04 2.97 3.10 2dgwA12 HIS 294 H 0.19 -0.01 -0.36 -0.55 8.41 7.68 2dgwA12 HIS 294 HA 0.04 0.08 0.35 -0.75 4.63 4.34 2dgwA12 HIS 294 HB2 0.06 -0.03 0.00 -0.04 3.26 3.26 2dgwA12 HIS 294 HB3 0.03 0.03 -0.03 -0.04 3.20 3.19 2dgwA12 HIS 294 HD2 0.01 0.03 -0.03 -0.04 6.97 6.93 2dgwA12 HIS 294 HE1 0.01 0.17 0.02 -0.04 7.75 7.91 2dgwA12 THR 295 H 0.10 0.25 0.37 -0.55 8.28 8.45 2dgwA12 THR 295 HA 0.20 0.22 1.00 -0.75 4.39 5.05 2dgwA12 THR 295 HB 0.08 -0.11 0.07 -0.04 4.32 4.32 2dgwA12 THR 295 HG23 0.17 0.01 -0.05 -0.04 1.22 1.32 2dgwA12 VAL 296 H 0.22 0.56 0.37 -0.55 8.24 8.84 2dgwA12 VAL 296 HA 0.13 0.22 1.06 -0.75 4.13 4.79 2dgwA12 VAL 296 HB 0.10 0.00 0.00 -0.04 2.12 2.19 2dgwA12 VAL 296 HG13 0.08 0.00 -0.26 -0.04 0.97 0.75 2dgwA12 VAL 296 HG23 0.28 0.08 -0.02 -0.04 0.95 1.25 2dgwA12 LYS 297 H 0.09 0.36 0.33 -0.55 8.42 8.64 2dgwA12 LYS 297 HA -0.05 0.40 1.06 -0.75 4.32 4.97 2dgwA12 LYS 297 HB2 -0.00 -0.02 -0.12 -0.04 1.87 1.68 2dgwA12 LYS 297 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 2dgwA12 LYS 297 HG2 -0.13 0.07 -0.05 -0.04 1.46 1.31 2dgwA12 LYS 297 HG3 -0.57 -0.07 -0.11 -0.04 1.46 0.68 2dgwA12 LYS 297 HD2 -0.94 -0.04 -0.08 -0.04 1.69 0.59 2dgwA12 LYS 297 HD3 -0.38 0.00 -0.11 -0.04 1.68 1.16 2dgwA12 LYS 297 HE2 -0.44 0.01 -0.09 -0.04 2.99 2.42 2dgwA12 LYS 297 HE3 -2.13 0.00 -0.08 -0.04 2.99 0.74 2dgwA12 LEU 298 H -0.06 0.24 0.33 -0.55 8.37 8.34 2dgwA12 LEU 298 HA -0.14 0.37 0.97 -0.75 4.35 4.80 2dgwA12 LEU 298 HB2 -0.17 -0.06 0.02 -0.04 1.64 1.39 2dgwA12 LEU 298 HB3 -0.29 -0.00 -0.10 -0.04 1.64 1.20 2dgwA12 LEU 298 HG -0.35 0.07 -0.19 -0.04 1.64 1.13 2dgwA12 LEU 298 HD13 -0.08 -0.04 -0.30 -0.04 0.93 0.47 2dgwA12 LEU 298 HD23 -0.92 0.00 -0.15 -0.04 0.89 -0.21 2dgwA12 ARG 299 H -0.12 0.18 0.22 -0.55 8.46 8.20 2dgwA12 ARG 299 HA -0.16 0.11 0.78 -0.75 4.34 4.32 2dgwA12 ARG 299 HB2 -0.06 0.10 0.05 -0.04 1.90 1.95 2dgwA12 ARG 299 HB3 0.35 0.06 0.06 -0.04 1.80 2.22 2dgwA12 ARG 299 HG2 0.08 -0.01 -0.19 -0.04 1.67 1.52 2dgwA12 ARG 299 HG3 -0.19 -0.08 0.00 -0.04 1.67 1.37 2dgwA12 ARG 299 HD2 0.12 0.00 -0.02 -0.04 3.22 3.28 2dgwA12 ARG 299 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2dgwA12 GLY 300 H -0.25 0.07 0.14 -0.55 8.43 7.84 2dgwA12 GLY 300 HA2 -0.43 -0.06 0.31 -0.51 4.01 3.32 2dgwA12 GLY 300 HA3 -0.81 0.54 0.90 -0.51 4.01 4.14 2dgwA12 ALA 301 H -0.19 -0.03 0.05 -0.55 8.40 7.69 2dgwA12 ALA 301 HA -0.14 0.32 0.85 -0.75 4.34 4.62 2dgwA12 ALA 301 HB3 -0.13 -0.02 -0.17 -0.04 1.41 1.05 2dgwA12 PRO 302 HA 0.01 0.07 0.40 -0.51 4.44 4.42 2dgwA12 PRO 302 HB2 -0.11 -0.14 -0.05 -0.04 2.28 1.94 2dgwA12 PRO 302 HB3 -0.02 0.12 0.01 -0.04 2.02 2.09 2dgwA12 PRO 302 HG2 -0.10 -0.04 -0.11 -0.04 2.03 1.74 2dgwA12 PRO 302 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 2dgwA12 PRO 302 HD2 -0.08 0.06 0.14 -0.04 3.68 3.76 2dgwA12 PRO 302 HD3 -0.06 0.24 0.17 -0.04 3.65 3.95 2dgwA12 PHE 303 H 0.24 0.13 0.18 -0.55 8.34 8.34 2dgwA12 PHE 303 HA -0.03 0.36 0.53 -0.75 4.62 4.73 2dgwA12 PHE 303 HB2 -0.02 -0.01 0.16 -0.04 3.15 3.23 2dgwA12 PHE 303 HB3 -0.02 0.01 0.19 -0.04 3.06 3.20 2dgwA12 PHE 303 HD2 -0.01 -0.01 -0.01 -0.04 7.28 7.21 2dgwA12 PHE 303 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.33 2dgwA12 PHE 303 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 2dgwA12 ASN 304 H -0.75 0.02 -0.33 -0.55 8.53 6.93 2dgwA12 ASN 304 HA -0.59 0.15 0.55 -0.75 4.76 4.12 2dgwA12 ASN 304 HB2 -1.17 -0.04 0.08 -0.04 2.88 1.71 2dgwA12 ASN 304 HB3 -0.38 0.01 0.10 -0.04 2.79 2.48 2dgwA12 ASN 304 HD21 -0.13 -0.01 0.03 -0.04 7.03 6.88 2dgwA12 ASN 304 HD22 -0.19 -0.01 0.13 -0.04 7.74 7.63 2dgwA12 VAL 305 H -0.17 0.37 -0.91 -0.55 8.24 6.99 2dgwA12 VAL 305 HA -0.10 0.04 0.73 -0.75 4.13 4.05 2dgwA12 VAL 305 HB -0.09 0.12 -0.05 -0.04 2.12 2.05 2dgwA12 VAL 305 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2dgwA12 VAL 305 HG23 -0.07 -0.05 -0.15 -0.04 0.95 0.64 2dgwA12 THR 306 H -0.05 0.13 0.19 -0.55 8.28 7.99 2dgwA12 THR 306 HA -0.03 0.28 0.84 -0.75 4.39 4.72 2dgwA12 THR 306 HB -0.02 -0.04 0.10 -0.04 4.32 4.32 2dgwA12 THR 306 HG23 -0.04 0.10 -0.19 -0.04 1.22 1.05 2dgwA12 GLU 307 H -0.02 0.27 0.12 -0.55 8.60 8.43 2dgwA12 GLU 307 HA -0.02 0.07 0.29 -0.75 4.29 3.87 2dgwA12 GLU 307 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2dgwA12 GLU 307 HB3 -0.01 0.06 -0.01 -0.04 1.99 1.98 2dgwA12 GLU 307 HG2 -0.01 -0.00 0.06 -0.04 2.34 2.35 2dgwA12 GLU 307 HG3 -0.01 0.01 0.11 -0.04 2.34 2.40 2dgwA12 LYS 308 H -0.01 0.01 -0.59 -0.55 8.42 7.28 2dgwA12 LYS 308 HA -0.00 0.10 0.38 -0.75 4.32 4.04 2dgwA12 LYS 308 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 2dgwA12 LYS 308 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 2dgwA12 LYS 308 HG2 0.00 0.02 -0.23 -0.04 1.46 1.21 2dgwA12 LYS 308 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 2dgwA12 LYS 308 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 2dgwA12 LYS 308 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 2dgwA12 LYS 308 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2dgwA12 LYS 308 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.91 2dgwA12 ASN 309 H -0.01 0.16 0.03 -0.55 8.53 8.16 2dgwA12 ASN 309 HA 0.02 0.05 0.36 -0.75 4.76 4.44 2dgwA12 ASN 309 HB2 -0.03 -0.07 0.21 -0.04 2.88 2.95 2dgwA12 ASN 309 HB3 -0.01 0.05 -0.07 -0.04 2.79 2.72 2dgwA12 ASN 309 HD21 -0.03 -0.12 0.15 -0.04 7.03 6.99 2dgwA12 ASN 309 HD22 -0.04 0.09 0.07 -0.04 7.74 7.83 2dgwA12 VAL 310 H -0.01 0.29 -0.37 -0.55 8.24 7.60 2dgwA12 VAL 310 HA 0.00 0.05 0.32 -0.75 4.13 3.74 2dgwA12 VAL 310 HB -0.01 0.13 0.01 -0.04 2.12 2.21 2dgwA12 VAL 310 HG13 -0.02 -0.00 -0.19 -0.04 0.97 0.72 2dgwA12 VAL 310 HG23 -0.07 -0.03 -0.18 -0.04 0.95 0.63 2dgwA12 MET 311 H 0.02 0.49 -0.16 -0.55 8.47 8.28 2dgwA12 MET 311 HA 0.05 0.03 0.37 -0.75 4.52 4.22 2dgwA12 MET 311 HB2 0.02 0.13 0.24 -0.04 2.15 2.50 2dgwA12 MET 311 HB3 0.02 -0.01 -0.03 -0.04 2.03 1.97 2dgwA12 MET 311 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.56 2dgwA12 MET 311 HG3 -0.01 -0.08 -0.05 -0.04 2.56 2.38 2dgwA12 MET 311 HE3 -0.05 -0.01 -0.10 -0.04 2.10 1.91 2dgwA12 GLU 312 H 0.06 0.45 -0.21 -0.55 8.60 8.35 2dgwA12 GLU 312 HA 0.04 0.03 0.42 -0.75 4.29 4.03 2dgwA12 GLU 312 HB2 0.05 0.09 0.13 -0.04 2.09 2.33 2dgwA12 GLU 312 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 2dgwA12 GLU 312 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.29 2dgwA12 GLU 312 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.24 2dgwA12 PHE 313 H 0.20 0.26 -0.32 -0.55 8.34 7.93 2dgwA12 PHE 313 HA 0.01 0.06 0.48 -0.75 4.62 4.42 2dgwA12 PHE 313 HB2 -0.00 -0.09 0.01 -0.04 3.15 3.04 2dgwA12 PHE 313 HB3 0.01 0.04 0.16 -0.04 3.06 3.22 2dgwA12 PHE 313 HD2 0.01 0.01 -0.35 -0.04 7.28 6.91 2dgwA12 PHE 313 HE2 -0.03 -0.04 -0.15 -0.04 7.38 7.12 2dgwA12 PHE 313 HZ -0.06 -0.03 -0.04 -0.04 7.32 7.14 2dgwA12 LEU 314 H 0.32 0.59 0.02 -0.55 8.37 8.76 2dgwA12 LEU 314 HA 0.24 0.05 0.45 -0.75 4.35 4.34 2dgwA12 LEU 314 HB2 0.23 0.06 0.05 -0.04 1.64 1.94 2dgwA12 LEU 314 HB3 0.43 -0.06 -0.06 -0.04 1.64 1.91 2dgwA12 LEU 314 HG 0.31 -0.00 -0.05 -0.04 1.64 1.86 2dgwA12 LEU 314 HD13 0.28 -0.04 -0.14 -0.04 0.93 0.99 2dgwA12 LEU 314 HD23 0.38 -0.01 -0.07 -0.04 0.89 1.16 2dgwA12 ALA 315 H 0.10 0.19 -0.48 -0.55 8.40 7.66 2dgwA12 ALA 315 HA 0.07 0.04 0.02 -0.75 4.34 3.72 2dgwA12 ALA 315 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 2dgwA12 PRO 316 HA 0.02 0.07 0.28 -0.51 4.44 4.31 2dgwA12 PRO 316 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 2dgwA12 PRO 316 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2dgwA12 PRO 316 HG2 0.00 -0.02 0.00 -0.04 2.03 1.97 2dgwA12 PRO 316 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.05 2dgwA12 PRO 316 HD2 -0.02 0.13 0.30 -0.04 3.68 4.06 2dgwA12 PRO 316 HD3 -0.02 0.08 0.18 -0.04 3.65 3.85 2dgwA12 LEU 317 H 0.05 0.34 -0.15 -0.55 8.37 8.06 2dgwA12 LEU 317 HA 0.10 -0.09 0.36 -0.75 4.35 3.97 2dgwA12 LEU 317 HB2 0.18 0.28 -0.04 -0.04 1.64 2.02 2dgwA12 LEU 317 HB3 0.19 -0.14 -0.09 -0.04 1.64 1.56 2dgwA12 LEU 317 HG -0.00 0.04 -0.01 -0.04 1.64 1.62 2dgwA12 LEU 317 HD13 -0.15 0.01 0.01 -0.04 0.93 0.76 2dgwA12 LEU 317 HD23 -0.03 -0.06 -0.01 -0.04 0.89 0.75 2dgwA12 LYS 318 H 0.16 0.05 0.14 -0.55 8.42 8.22 2dgwA12 LYS 318 HA 0.05 0.24 0.89 -0.75 4.32 4.75 2dgwA12 LYS 318 HB2 0.05 0.04 0.07 -0.04 1.87 1.99 2dgwA12 LYS 318 HB3 0.04 -0.07 0.17 -0.04 1.79 1.88 2dgwA12 LYS 318 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 2dgwA12 LYS 318 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 2dgwA12 LYS 318 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.50 2dgwA12 LYS 318 HD3 -0.05 0.19 -0.15 -0.04 1.68 1.62 2dgwA12 LYS 318 HE2 -0.03 0.01 -0.05 -0.04 2.99 2.88 2dgwA12 LYS 318 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2dgwA12 PRO 319 HA -1.11 -0.06 0.46 -0.51 4.44 3.22 2dgwA12 PRO 319 HB2 -0.51 -0.07 0.05 -0.04 2.28 1.71 2dgwA12 PRO 319 HB3 -1.65 0.02 -0.04 -0.04 2.02 0.31 2dgwA12 PRO 319 HG2 -0.21 -0.03 -0.15 -0.04 2.03 1.59 2dgwA12 PRO 319 HG3 -0.25 0.03 -0.09 -0.04 2.03 1.68 2dgwA12 PRO 319 HD2 -0.08 0.08 0.16 -0.04 3.68 3.80 2dgwA12 PRO 319 HD3 -0.09 0.30 -0.03 -0.04 3.65 3.79 2dgwA12 VAL 320 H -0.29 0.62 0.09 -0.55 8.24 8.12 2dgwA12 VAL 320 HA -0.07 0.20 0.76 -0.75 4.13 4.27 2dgwA12 VAL 320 HB -0.04 -0.03 -0.14 -0.04 2.12 1.87 2dgwA12 VAL 320 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 2dgwA12 VAL 320 HG23 0.00 0.04 -0.44 -0.04 0.95 0.51 2dgwA12 ALA 321 H -0.12 0.15 0.09 -0.55 8.40 7.97 2dgwA12 ALA 321 HA -0.05 0.11 0.53 -0.75 4.34 4.17 2dgwA12 ALA 321 HB3 -0.02 0.04 -0.11 -0.04 1.41 1.27 2dgwA12 ILE 322 H -0.03 0.19 0.09 -0.55 8.25 7.95 2dgwA12 ILE 322 HA -0.01 0.21 1.01 -0.75 4.18 4.63 2dgwA12 ILE 322 HB -0.02 -0.05 0.15 -0.04 1.89 1.93 2dgwA12 ILE 322 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.40 2dgwA12 ILE 322 HG13 -0.08 -0.07 -0.20 -0.04 1.21 0.82 2dgwA12 ILE 322 HG23 -0.00 0.02 -0.18 -0.04 0.93 0.72 2dgwA12 ILE 322 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.74 2dgwA12 ARG 323 H 0.08 0.72 0.22 -0.55 8.46 8.92 2dgwA12 ARG 323 HA 0.05 0.15 0.95 -0.75 4.34 4.74 2dgwA12 ARG 323 HB2 0.14 -0.03 0.13 -0.04 1.90 2.10 2dgwA12 ARG 323 HB3 0.09 0.03 -0.02 -0.04 1.80 1.86 2dgwA12 ARG 323 HG2 0.02 0.05 -0.18 -0.04 1.67 1.53 2dgwA12 ARG 323 HG3 0.03 -0.03 -0.32 -0.04 1.67 1.31 2dgwA12 ARG 323 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 2dgwA12 ARG 323 HD3 -0.01 -0.00 -0.10 -0.04 3.22 3.07 2dgwA12 ILE 324 H 0.04 0.18 0.03 -0.55 8.25 7.96 2dgwA12 ILE 324 HA 0.02 -0.03 0.62 -0.75 4.18 4.04 2dgwA12 ILE 324 HB 0.02 0.00 0.04 -0.04 1.89 1.91 2dgwA12 ILE 324 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.32 2dgwA12 ILE 324 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 2dgwA12 ILE 324 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.80 2dgwA12 ILE 324 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 2dgwA12 VAL 325 H 0.01 0.29 0.34 -0.55 8.24 8.33 2dgwA12 VAL 325 HA 0.15 -0.01 0.38 -0.75 4.13 3.89 2dgwA12 VAL 325 HB 0.03 0.04 0.28 -0.04 2.12 2.42 2dgwA12 VAL 325 HG13 0.12 0.02 -0.11 -0.04 0.97 0.95 2dgwA12 VAL 325 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 2dgwA12 ARG 326 H 0.07 0.13 0.20 -0.55 8.46 8.31 2dgwA12 ARG 326 HA 0.04 0.06 0.59 -0.75 4.34 4.27 2dgwA12 ARG 326 HB2 0.02 0.01 0.05 -0.04 1.90 1.94 2dgwA12 ARG 326 HB3 0.02 -0.02 -0.23 -0.04 1.80 1.53 2dgwA12 ARG 326 HG2 0.04 0.16 0.10 -0.04 1.67 1.93 2dgwA12 ARG 326 HG3 0.02 -0.01 0.03 -0.04 1.67 1.68 2dgwA12 ARG 326 HD2 0.03 0.08 0.05 -0.04 3.22 3.34 2dgwA12 ARG 326 HD3 0.03 -0.04 -0.23 -0.04 3.22 2.95 2dgwA12 ASN 327 H 0.03 0.19 0.18 -0.55 8.53 8.39 2dgwA12 ASN 327 HA 0.03 0.14 0.51 -0.75 4.76 4.70 2dgwA12 ASN 327 HB2 0.03 -0.14 0.21 -0.04 2.88 2.94 2dgwA12 ASN 327 HB3 0.02 -0.00 0.01 -0.04 2.79 2.78 2dgwA12 ASN 327 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2dgwA12 ASN 327 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 2dgwA12 ALA 328 H 0.05 -0.12 0.04 -0.55 8.40 7.82 2dgwA12 ALA 328 HA 0.04 0.31 0.94 -0.75 4.34 4.88 2dgwA12 ALA 328 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 2dgwA12 HIS 329 H 0.16 -0.11 0.15 -0.55 8.41 8.06 2dgwA12 HIS 329 HA 0.01 0.32 0.96 -0.75 4.63 5.17 2dgwA12 HIS 329 HB2 0.01 -0.11 0.15 -0.04 3.26 3.27 2dgwA12 HIS 329 HB3 0.01 0.07 0.01 -0.04 3.20 3.25 2dgwA12 HIS 329 HD2 0.01 0.00 -0.00 -0.04 6.97 6.93 2dgwA12 HIS 329 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2dgwA12 GLY 330 H 0.13 0.03 0.16 -0.55 8.43 8.21 2dgwA12 GLY 330 HA2 0.05 0.25 0.64 -0.51 4.01 4.44 2dgwA12 GLY 330 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 2dgwA12 ASN 331 H 0.06 -0.11 0.12 -0.55 8.53 8.05 2dgwA12 ASN 331 HA 0.06 0.14 0.65 -0.75 4.76 4.86 2dgwA12 ASN 331 HB2 0.04 -0.12 0.18 -0.04 2.88 2.94 2dgwA12 ASN 331 HB3 0.03 -0.00 0.17 -0.04 2.79 2.95 2dgwA12 ASN 331 HD21 0.01 -0.07 0.03 -0.04 7.03 6.97 2dgwA12 ASN 331 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2dgwA12 LYS 332 H 0.07 0.21 0.25 -0.55 8.42 8.39 2dgwA12 LYS 332 HA 0.01 0.08 0.48 -0.75 4.32 4.14 2dgwA12 LYS 332 HB2 0.03 0.13 0.36 -0.04 1.87 2.35 2dgwA12 LYS 332 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 2dgwA12 LYS 332 HG2 -0.02 0.17 0.04 -0.04 1.46 1.61 2dgwA12 LYS 332 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.31 2dgwA12 LYS 332 HD2 0.03 0.05 0.02 -0.04 1.69 1.75 2dgwA12 LYS 332 HD3 0.02 0.06 0.19 -0.04 1.68 1.91 2dgwA12 LYS 332 HE2 -0.01 0.14 0.18 -0.04 2.99 3.25 2dgwA12 LYS 332 HE3 0.00 -0.09 0.04 -0.04 2.99 2.90 2dgwA12 THR 333 H -0.01 0.46 0.29 -0.55 8.28 8.47 2dgwA12 THR 333 HA -0.05 0.05 0.39 -0.75 4.39 4.03 2dgwA12 THR 333 HB 0.01 0.16 -0.13 -0.04 4.32 4.32 2dgwA12 THR 333 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.95 2dgwA12 GLY 334 H -0.13 0.12 0.09 -0.55 8.43 7.96 2dgwA12 GLY 334 HA2 -0.24 0.01 0.41 -0.51 4.01 3.68 2dgwA12 GLY 334 HA3 -0.11 0.22 0.97 -0.51 4.01 4.58 2dgwA12 TYR 335 H -0.04 0.35 0.11 -0.55 8.29 8.17 2dgwA12 TYR 335 HA -0.14 0.46 0.92 -0.75 4.56 5.04 2dgwA12 TYR 335 HB2 -0.20 -0.03 0.00 -0.04 3.06 2.79 2dgwA12 TYR 335 HB3 -0.46 -0.05 0.02 -0.04 2.98 2.45 2dgwA12 TYR 335 HD2 -0.05 0.08 -0.06 -0.04 7.15 7.07 2dgwA12 TYR 335 HE2 0.08 -0.00 -0.09 -0.04 6.85 6.79 2dgwA12 ILE 336 H -0.06 0.32 0.26 -0.55 8.25 8.21 2dgwA12 ILE 336 HA -0.10 -0.01 0.97 -0.75 4.18 4.29 2dgwA12 ILE 336 HB -0.10 -0.04 0.03 -0.04 1.89 1.74 2dgwA12 ILE 336 HG12 -0.05 -0.02 -0.08 -0.04 1.49 1.30 2dgwA12 ILE 336 HG13 -0.08 -0.01 -0.68 -0.04 1.21 0.40 2dgwA12 ILE 336 HG23 -0.04 0.02 -0.29 -0.04 0.93 0.58 2dgwA12 ILE 336 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.50 2dgwA12 PHE 337 H 0.01 0.45 0.25 -0.55 8.34 8.50 2dgwA12 PHE 337 HA 0.03 0.29 0.84 -0.75 4.62 5.02 2dgwA12 PHE 337 HB2 0.01 0.11 0.22 -0.04 3.15 3.45 2dgwA12 PHE 337 HB3 0.01 -0.02 0.02 -0.04 3.06 3.03 2dgwA12 PHE 337 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 2dgwA12 PHE 337 HE2 -0.02 0.03 -0.07 -0.04 7.38 7.27 2dgwA12 PHE 337 HZ -0.05 0.11 -0.02 -0.04 7.32 7.32 2dgwA12 VAL 338 H 0.20 0.62 0.37 -0.55 8.24 8.88 2dgwA12 VAL 338 HA 0.03 0.11 1.00 -0.75 4.13 4.51 2dgwA12 VAL 338 HB 0.16 -0.01 0.05 -0.04 2.12 2.28 2dgwA12 VAL 338 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.67 2dgwA12 VAL 338 HG23 0.02 0.05 -0.34 -0.04 0.95 0.64 2dgwA12 ASP 339 H -0.03 0.50 0.29 -0.55 8.40 8.62 2dgwA12 ASP 339 HA 0.15 0.26 0.94 -0.75 4.63 5.22 2dgwA12 ASP 339 HB2 -0.02 -0.08 0.15 -0.04 2.71 2.72 2dgwA12 ASP 339 HB3 0.04 0.09 0.12 -0.04 2.70 2.91 2dgwA12 PHE 340 H 0.22 0.41 0.22 -0.55 8.34 8.65 2dgwA12 PHE 340 HA 0.03 0.02 0.88 -0.75 4.62 4.80 2dgwA12 PHE 340 HB2 0.04 0.09 -0.08 -0.04 3.15 3.15 2dgwA12 PHE 340 HB3 0.01 -0.09 0.00 -0.04 3.06 2.94 2dgwA12 PHE 340 HD2 0.04 0.00 -0.32 -0.04 7.28 6.95 2dgwA12 PHE 340 HE2 0.04 -0.01 -0.41 -0.04 7.38 6.96 2dgwA12 PHE 340 HZ 0.06 0.10 -0.20 -0.04 7.32 7.23 2dgwA12 SER 341 H 0.22 0.16 0.11 -0.55 8.46 8.40 2dgwA12 SER 341 HA 0.07 0.15 0.63 -0.75 4.49 4.59 2dgwA12 SER 341 HB2 0.05 0.08 0.07 -0.04 3.95 4.11 2dgwA12 SER 341 HB3 0.08 -0.09 0.20 -0.04 3.93 4.07 2dgwA12 ASN 342 H 0.08 0.06 0.12 -0.55 8.53 8.24 2dgwA12 ASN 342 HA 0.01 0.25 0.78 -0.75 4.76 5.04 2dgwA12 ASN 342 HB2 -0.02 -0.14 0.02 -0.04 2.88 2.70 2dgwA12 ASN 342 HB3 -0.03 0.01 0.14 -0.04 2.79 2.87 2dgwA12 ASN 342 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 2dgwA12 ASN 342 HD22 0.03 0.10 0.03 -0.04 7.74 7.86 2dgwA12 GLU 343 H -0.12 0.20 0.16 -0.55 8.60 8.30 2dgwA12 GLU 343 HA -0.76 0.14 0.42 -0.75 4.29 3.33 2dgwA12 GLU 343 HB2 -0.94 0.06 0.03 -0.04 2.09 1.20 2dgwA12 GLU 343 HB3 -0.49 0.10 0.13 -0.04 1.99 1.69 2dgwA12 GLU 343 HG2 -0.13 -0.17 0.20 -0.04 2.34 2.20 2dgwA12 GLU 343 HG3 -0.16 0.04 -0.01 -0.04 2.34 2.17 2dgwA12 GLU 344 H -0.14 0.10 -0.01 -0.55 8.60 8.00 2dgwA12 GLU 344 HA -0.11 0.10 0.33 -0.75 4.29 3.86 2dgwA12 GLU 344 HB2 -0.07 -0.07 0.06 -0.04 2.09 1.97 2dgwA12 GLU 344 HB3 -0.07 0.10 -0.03 -0.04 1.99 1.95 2dgwA12 GLU 344 HG2 -0.06 -0.07 0.10 -0.04 2.34 2.26 2dgwA12 GLU 344 HG3 -0.04 0.07 0.03 -0.04 2.34 2.36 2dgwA12 GLU 345 H -0.11 0.03 -0.35 -0.55 8.60 7.62 2dgwA12 GLU 345 HA -0.15 0.07 0.27 -0.75 4.29 3.72 2dgwA12 GLU 345 HB2 -0.09 0.12 -0.02 -0.04 2.09 2.07 2dgwA12 GLU 345 HB3 -0.23 0.07 -0.10 -0.04 1.99 1.69 2dgwA12 GLU 345 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 2dgwA12 GLU 345 HG3 -0.00 -0.11 0.03 -0.04 2.34 2.22 2dgwA12 VAL 346 H -0.28 0.25 -0.49 -0.55 8.24 7.18 2dgwA12 VAL 346 HA -0.54 0.06 0.38 -0.75 4.13 3.29 2dgwA12 VAL 346 HB -0.13 0.13 0.11 -0.04 2.12 2.19 2dgwA12 VAL 346 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 2dgwA12 VAL 346 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 2dgwA12 LYS 347 H -0.16 0.51 0.03 -0.55 8.42 8.24 2dgwA12 LYS 347 HA -0.03 -0.01 0.33 -0.75 4.32 3.85 2dgwA12 LYS 347 HB2 -0.09 0.08 0.18 -0.04 1.87 2.00 2dgwA12 LYS 347 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.67 2dgwA12 LYS 347 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 2dgwA12 LYS 347 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.31 2dgwA12 LYS 347 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 2dgwA12 LYS 347 HD3 -0.06 -0.05 -0.04 -0.04 1.68 1.49 2dgwA12 LYS 347 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2dgwA12 LYS 347 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 2dgwA12 GLN 348 H -0.13 0.50 -0.38 -0.55 8.47 7.92 2dgwA12 GLN 348 HA -0.06 0.02 0.46 -0.75 4.36 4.02 2dgwA12 GLN 348 HB2 -0.12 0.14 0.05 -0.04 2.15 2.19 2dgwA12 GLN 348 HB3 -0.07 0.03 -0.04 -0.04 2.02 1.89 2dgwA12 GLN 348 HG2 -0.07 0.00 -0.07 -0.04 2.40 2.22 2dgwA12 GLN 348 HG3 -0.06 -0.02 -0.05 -0.04 2.39 2.22 2dgwA12 GLN 348 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 2dgwA12 GLN 348 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 2dgwA12 ALA 349 H -0.18 0.34 -0.13 -0.55 8.40 7.88 2dgwA12 ALA 349 HA -0.05 0.10 0.33 -0.75 4.34 3.96 2dgwA12 ALA 349 HB3 -0.12 -0.00 0.08 -0.04 1.41 1.32 2dgwA12 LEU 350 H -0.04 0.33 -0.51 -0.55 8.37 7.61 2dgwA12 LEU 350 HA 0.00 -0.01 0.30 -0.75 4.35 3.89 2dgwA12 LEU 350 HB2 -0.00 0.17 0.07 -0.04 1.64 1.83 2dgwA12 LEU 350 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 2dgwA12 LEU 350 HG 0.01 0.07 -0.05 -0.04 1.64 1.63 2dgwA12 LEU 350 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 2dgwA12 LEU 350 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 2dgwA12 LYS 351 H -0.03 0.31 -0.12 -0.55 8.42 8.02 2dgwA12 LYS 351 HA -0.01 -0.05 0.39 -0.75 4.32 3.90 2dgwA12 LYS 351 HB2 -0.04 0.18 0.14 -0.04 1.87 2.11 2dgwA12 LYS 351 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.75 2dgwA12 LYS 351 HG2 -0.03 0.10 0.17 -0.04 1.46 1.67 2dgwA12 LYS 351 HG3 -0.03 -0.09 0.07 -0.04 1.46 1.37 2dgwA12 LYS 351 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.64 2dgwA12 LYS 351 HD3 -0.01 0.01 0.06 -0.04 1.68 1.69 2dgwA12 LYS 351 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.92 2dgwA12 LYS 351 HE3 -0.01 0.07 0.00 -0.04 2.99 3.01 2dgwA12 CYS 352 H -0.04 0.35 -0.74 -0.55 8.50 7.52 2dgwA12 CYS 352 HA -0.08 0.10 0.71 -0.75 4.58 4.56 2dgwA12 CYS 352 HB2 -0.13 0.14 0.16 -0.04 2.97 3.09 2dgwA12 CYS 352 HB3 -0.28 -0.04 0.17 -0.04 2.97 2.79 2dgwA12 ASN 353 H -0.02 0.30 -0.42 -0.55 8.53 7.84 2dgwA12 ASN 353 HA 0.04 0.05 0.86 -0.75 4.76 4.95 2dgwA12 ASN 353 HB2 -0.02 0.04 0.14 -0.04 2.88 3.00 2dgwA12 ASN 353 HB3 -0.00 0.06 0.11 -0.04 2.79 2.91 2dgwA12 ASN 353 HD21 -0.07 0.02 0.18 -0.04 7.03 7.11 2dgwA12 ASN 353 HD22 -0.17 -0.09 0.26 -0.04 7.74 7.69 2dgwA12 ARG 354 H 0.01 0.11 0.28 -0.55 8.46 8.30 2dgwA12 ARG 354 HA -0.01 0.07 0.45 -0.75 4.34 4.09 2dgwA12 ARG 354 HB2 0.02 -0.08 -0.13 -0.04 1.90 1.68 2dgwA12 ARG 354 HB3 0.04 0.24 0.30 -0.04 1.80 2.34 2dgwA12 ARG 354 HG2 0.06 -0.01 0.21 -0.04 1.67 1.89 2dgwA12 ARG 354 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 2dgwA12 ARG 354 HD2 0.07 0.06 0.10 -0.04 3.22 3.41 2dgwA12 ARG 354 HD3 0.08 -0.05 0.07 -0.04 3.22 3.28 2dgwA12 GLU 355 H 0.06 0.05 -0.08 -0.55 8.60 8.09 2dgwA12 GLU 355 HA 0.20 0.19 0.78 -0.75 4.29 4.71 2dgwA12 GLU 355 HB2 0.05 -0.02 -0.09 -0.04 2.09 1.99 2dgwA12 GLU 355 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 2dgwA12 GLU 355 HG2 -0.03 -0.14 -0.67 -0.04 2.34 1.45 2dgwA12 GLU 355 HG3 -0.33 0.21 -0.13 -0.04 2.34 2.05 2dgwA12 TYR 356 H 0.33 0.23 0.15 -0.55 8.29 8.44 2dgwA12 TYR 356 HA 0.10 0.20 0.92 -0.75 4.56 5.02 2dgwA12 TYR 356 HB2 0.04 0.01 0.04 -0.04 3.06 3.11 2dgwA12 TYR 356 HB3 0.05 -0.08 -0.12 -0.04 2.98 2.79 2dgwA12 TYR 356 HD2 0.06 -0.07 -0.15 -0.04 7.15 6.94 2dgwA12 TYR 356 HE2 0.05 0.08 -0.04 -0.04 6.85 6.90 2dgwA12 MET 357 H 0.11 0.45 0.11 -0.55 8.47 8.59 2dgwA12 MET 357 HA 0.12 0.11 0.74 -0.75 4.52 4.73 2dgwA12 MET 357 HB2 0.14 0.02 0.00 -0.04 2.15 2.27 2dgwA12 MET 357 HB3 0.33 0.09 -0.29 -0.04 2.03 2.12 2dgwA12 MET 357 HG2 -0.02 0.02 -0.12 -0.04 2.63 2.47 2dgwA12 MET 357 HG3 -0.00 0.10 0.12 -0.04 2.56 2.73 2dgwA12 MET 357 HE3 -0.10 -0.00 -0.26 -0.04 2.10 1.69 2dgwA12 GLY 358 H 0.05 0.23 0.08 -0.55 8.43 8.25 2dgwA12 GLY 358 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2dgwA12 GLY 358 HA3 -0.01 0.15 0.57 -0.51 4.01 4.20 2dgwA12 GLY 359 H 0.07 0.01 -0.74 -0.55 8.43 7.23 2dgwA12 GLY 359 HA2 0.09 0.01 0.18 -0.51 4.01 3.78 2dgwA12 GLY 359 HA3 0.05 0.21 0.83 -0.51 4.01 4.59 2dgwA12 ARG 360 H 0.03 0.20 -0.13 -0.55 8.46 8.01 2dgwA12 ARG 360 HA 0.05 0.11 0.93 -0.75 4.34 4.68 2dgwA12 ARG 360 HB2 -0.10 0.10 0.02 -0.04 1.90 1.87 2dgwA12 ARG 360 HB3 -0.17 0.03 -0.17 -0.04 1.80 1.44 2dgwA12 ARG 360 HG2 -0.00 -0.08 -0.50 -0.04 1.67 1.06 2dgwA12 ARG 360 HG3 -0.04 -0.08 -0.37 -0.04 1.67 1.14 2dgwA12 ARG 360 HD2 0.04 0.11 -0.01 -0.04 3.22 3.32 2dgwA12 ARG 360 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.03 2dgwA12 TYR 361 H 0.15 0.07 0.13 -0.55 8.29 8.08 2dgwA12 TYR 361 HA -0.41 0.02 0.44 -0.75 4.56 3.85 2dgwA12 TYR 361 HB2 -0.23 0.07 0.06 -0.04 3.06 2.91 2dgwA12 TYR 361 HB3 -0.11 -0.05 0.15 -0.04 2.98 2.92 2dgwA12 TYR 361 HD2 -0.04 0.03 -0.13 -0.04 7.15 6.97 2dgwA12 TYR 361 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 2dgwA12 ILE 362 H -0.16 0.46 0.42 -0.55 8.25 8.42 2dgwA12 ILE 362 HA -0.22 0.35 0.97 -0.75 4.18 4.53 2dgwA12 ILE 362 HB 0.20 0.01 -0.00 -0.04 1.89 2.06 2dgwA12 ILE 362 HG12 -0.03 0.04 0.07 -0.04 1.49 1.53 2dgwA12 ILE 362 HG13 0.03 -0.10 -0.13 -0.04 1.21 0.97 2dgwA12 ILE 362 HG23 -0.46 -0.07 -0.10 -0.04 0.93 0.26 2dgwA12 ILE 362 HD13 -0.21 0.06 -0.22 -0.04 0.88 0.47 2dgwA12 GLU 363 H -0.16 0.19 0.26 -0.55 8.60 8.35 2dgwA12 GLU 363 HA -0.15 0.02 0.98 -0.75 4.29 4.37 2dgwA12 GLU 363 HB2 0.12 -0.03 0.15 -0.04 2.09 2.28 2dgwA12 GLU 363 HB3 -0.11 0.04 0.06 -0.04 1.99 1.94 2dgwA12 GLU 363 HG2 0.32 0.08 -0.42 -0.04 2.34 2.28 2dgwA12 GLU 363 HG3 0.32 -0.04 -0.08 -0.04 2.34 2.50 2dgwA12 VAL 364 H -0.26 0.08 0.20 -0.55 8.24 7.70 2dgwA12 VAL 364 HA -0.32 0.34 0.82 -0.75 4.13 4.21 2dgwA12 VAL 364 HB -0.08 0.02 0.02 -0.04 2.12 2.04 2dgwA12 VAL 364 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2dgwA12 VAL 364 HG23 0.18 0.03 -0.05 -0.04 0.95 1.07 2dgwA12 PHE 365 H -0.06 0.31 0.30 -0.55 8.34 8.34 2dgwA12 PHE 365 HA 0.03 0.09 0.75 -0.75 4.62 4.74 2dgwA12 PHE 365 HB2 -0.03 -0.06 0.04 -0.04 3.15 3.06 2dgwA12 PHE 365 HB3 0.00 0.02 -0.01 -0.04 3.06 3.04 2dgwA12 PHE 365 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.18 2dgwA12 PHE 365 HE2 0.12 -0.05 -0.06 -0.04 7.38 7.35 2dgwA12 PHE 365 HZ 0.10 -0.04 -0.07 -0.04 7.32 7.27 2dgwA12 ARG 366 H 0.15 0.15 0.12 -0.55 8.46 8.32 2dgwA12 ARG 366 HA 0.10 0.10 0.64 -0.75 4.34 4.43 2dgwA12 ARG 366 HB2 0.07 -0.01 0.13 -0.04 1.90 2.05 2dgwA12 ARG 366 HB3 0.07 -0.01 0.07 -0.04 1.80 1.88 2dgwA12 ARG 366 HG2 0.08 0.03 0.05 -0.04 1.67 1.79 2dgwA12 ARG 366 HG3 0.07 -0.03 -0.02 -0.04 1.67 1.65 2dgwA12 ARG 366 HD2 0.05 0.13 -0.31 -0.04 3.22 3.06 2dgwA12 ARG 366 HD3 0.08 -0.07 0.02 -0.04 3.22 3.21 2dgwA12 GLU 367 H 0.10 0.71 0.47 -0.55 8.60 9.34 2dgwA12 GLU 367 HA 0.05 0.16 0.84 -0.75 4.29 4.59 2dgwA12 GLU 367 HB2 0.11 -0.01 -0.02 -0.04 2.09 2.13 2dgwA12 GLU 367 HB3 0.07 0.00 0.00 -0.04 1.99 2.02 2dgwA12 GLU 367 HG2 0.14 0.08 -0.19 -0.04 2.34 2.33 2dgwA12 GLU 367 HG3 0.27 -0.00 -0.14 -0.04 2.34 2.43 2dgwA12 LYS 368 H 0.01 0.19 0.07 -0.55 8.42 8.14 2dgwA12 LYS 368 HA -0.03 0.15 0.69 -0.75 4.32 4.38 2dgwA12 LYS 368 HB2 -0.02 -0.00 0.11 -0.04 1.87 1.92 2dgwA12 LYS 368 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 2dgwA12 LYS 368 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.45 2dgwA12 LYS 368 HG3 -0.02 0.02 0.09 -0.04 1.46 1.50 2dgwA12 LYS 368 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 2dgwA12 LYS 368 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 2dgwA12 LYS 368 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2dgwA12 LYS 368 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2dgwA12 SER 369 H -0.02 0.38 -0.18 -0.55 8.46 8.08 2dgwA12 SER 369 HA -0.03 0.11 0.30 -0.75 4.49 4.12 2dgwA12 SER 369 HB2 -0.04 -0.07 0.10 -0.04 3.95 3.90 2dgwA12 SER 369 HB3 -0.06 0.31 -0.03 -0.04 3.93 4.10 2dgwA12 GLY 370 H -0.04 0.12 -0.29 -0.55 8.43 7.67 2dgwA12 GLY 370 HA2 -0.09 0.12 0.44 -0.51 4.01 3.97 2dgwA12 GLY 370 HA3 -0.05 0.07 0.29 -0.51 4.01 3.81 2dgwA12 PRO 371 HA -0.28 0.10 0.35 -0.51 4.44 4.10 2dgwA12 PRO 371 HB2 -0.04 0.07 -0.01 -0.04 2.28 2.25 2dgwA12 PRO 371 HB3 -0.19 0.03 0.06 -0.04 2.02 1.89 2dgwA12 PRO 371 HG2 -0.05 -0.02 -0.06 -0.04 2.03 1.87 2dgwA12 PRO 371 HG3 -0.08 0.07 0.03 -0.04 2.03 2.00 2dgwA12 PRO 371 HD2 -0.07 0.11 0.20 -0.04 3.68 3.89 2dgwA12 PRO 371 HD3 -0.12 0.16 0.13 -0.04 3.65 3.78 2dgwA12 SER 372 H -0.03 -0.04 -0.82 -0.55 8.46 7.02 2dgwA12 SER 372 HA -0.01 0.02 0.22 -0.75 4.49 3.96 2dgwA12 SER 372 HB2 0.02 -0.02 -0.34 -0.04 3.95 3.56 2dgwA12 SER 372 HB3 0.01 0.14 0.37 -0.04 3.93 4.41 2dgwA12 SER 373 H -0.02 -0.00 -0.02 -0.55 8.46 7.87 2dgwA12 SER 373 HA -0.00 0.24 0.73 -0.75 4.49 4.70 2dgwA12 SER 373 HB2 -0.01 0.02 -0.08 -0.04 3.95 3.83 2dgwA12 SER 373 HB3 -0.02 -0.01 -0.03 -0.04 3.93 3.84 2dgwA12 GLY 374 H -0.00 0.20 0.03 -0.55 8.43 8.11 2dgwA12 GLY 374 HA2 -0.01 0.04 0.15 -0.51 4.01 3.68 2dgwA12 GLY 374 HA3 -0.01 0.27 0.73 -0.51 4.01 4.50