============================================================================= 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 -3.454 13.033 -2.294 -99.200 -91.000 PHE 20 1.000 -8.210 -17.470 -1.797 -99.200 -91.000 PHE 30 1.000 -0.122 -3.687 4.290 -99.200 -91.000 HIS 46 0.900 -16.681 -15.488 -12.297 -99.200 -91.000 TYR 52 0.840 -5.158 -6.228 -8.204 -99.200 -91.000 PHE 54 1.000 -8.999 -0.292 -6.645 -99.200 -91.000 PHE 57 1.000 -4.851 6.208 3.810 -99.200 -91.000 TYR 73 0.840 7.093 -10.788 3.627 -99.200 -91.000 TYR 78 0.840 3.615 -11.366 -3.650 -99.200 -91.000 PHE 82 1.000 2.291 -2.272 -6.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgwA1 GLY 284 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.62 2dgwA1 GLY 284 HA3 -0.00 0.00 0.18 -0.51 4.01 3.68 2dgwA1 SER 285 H -0.00 0.11 0.09 -0.55 8.46 8.12 2dgwA1 SER 285 HA -0.00 0.01 0.34 -0.75 4.49 4.08 2dgwA1 SER 285 HB2 -0.00 -0.08 -0.10 -0.04 3.95 3.74 2dgwA1 SER 285 HB3 -0.00 0.22 0.12 -0.04 3.93 4.22 2dgwA1 SER 286 H -0.01 0.03 -0.12 -0.55 8.46 7.81 2dgwA1 SER 286 HA -0.00 0.20 0.65 -0.75 4.49 4.59 2dgwA1 SER 286 HB2 -0.01 0.10 -0.09 -0.04 3.95 3.92 2dgwA1 SER 286 HB3 -0.01 -0.02 -0.07 -0.04 3.93 3.79 2dgwA1 GLY 287 H -0.01 0.11 -0.01 -0.55 8.43 7.98 2dgwA1 GLY 287 HA2 -0.01 -0.03 0.30 -0.51 4.01 3.76 2dgwA1 GLY 287 HA3 -0.00 0.19 0.71 -0.51 4.01 4.40 2dgwA1 SER 288 H -0.01 0.19 0.04 -0.55 8.46 8.14 2dgwA1 SER 288 HA -0.00 0.10 0.73 -0.75 4.49 4.56 2dgwA1 SER 288 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 2dgwA1 SER 288 HB3 -0.00 0.09 0.00 -0.04 3.93 3.98 2dgwA1 SER 289 H -0.00 0.12 0.08 -0.55 8.46 8.11 2dgwA1 SER 289 HA -0.00 0.01 0.36 -0.75 4.49 4.10 2dgwA1 SER 289 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 2dgwA1 SER 289 HB3 0.00 0.01 0.05 -0.04 3.93 3.94 2dgwA1 GLY 290 H -0.01 0.14 0.09 -0.55 8.43 8.11 2dgwA1 GLY 290 HA2 -0.01 0.02 0.64 -0.51 4.01 4.16 2dgwA1 GLY 290 HA3 -0.01 0.10 0.32 -0.51 4.01 3.91 2dgwA1 THR 291 H -0.01 0.09 0.09 -0.55 8.28 7.90 2dgwA1 THR 291 HA -0.02 -0.04 0.40 -0.75 4.39 3.98 2dgwA1 THR 291 HB -0.02 -0.01 0.11 -0.04 4.32 4.36 2dgwA1 THR 291 HG23 -0.06 0.04 -0.07 -0.04 1.22 1.09 2dgwA1 THR 292 H -0.07 0.05 0.24 -0.55 8.28 7.95 2dgwA1 THR 292 HA -0.07 0.17 0.91 -0.75 4.39 4.64 2dgwA1 THR 292 HB -0.05 -0.03 0.24 -0.04 4.32 4.44 2dgwA1 THR 292 HG23 -0.03 0.05 0.07 -0.04 1.22 1.27 2dgwA1 CYS 293 H -0.07 0.15 0.16 -0.55 8.50 8.19 2dgwA1 CYS 293 HA -0.17 0.02 0.49 -0.75 4.58 4.17 2dgwA1 CYS 293 HB2 -0.03 -0.03 0.20 -0.04 2.97 3.07 2dgwA1 CYS 293 HB3 -0.00 0.06 0.06 -0.04 2.97 3.04 2dgwA1 HIS 294 H -0.61 0.12 0.25 -0.55 8.41 7.63 2dgwA1 HIS 294 HA 0.06 0.07 0.31 -0.75 4.63 4.32 2dgwA1 HIS 294 HB2 0.10 -0.06 -0.04 -0.04 3.26 3.22 2dgwA1 HIS 294 HB3 0.06 -0.00 0.01 -0.04 3.20 3.22 2dgwA1 HIS 294 HD2 0.05 0.05 -0.19 -0.04 6.97 6.84 2dgwA1 HIS 294 HE1 0.02 -0.02 0.05 -0.04 7.75 7.76 2dgwA1 THR 295 H 0.16 0.24 0.22 -0.55 8.28 8.35 2dgwA1 THR 295 HA 0.20 0.16 0.99 -0.75 4.39 4.99 2dgwA1 THR 295 HB 0.11 -0.04 0.15 -0.04 4.32 4.50 2dgwA1 THR 295 HG23 0.18 -0.01 -0.03 -0.04 1.22 1.31 2dgwA1 VAL 296 H 0.23 0.73 0.41 -0.55 8.24 9.06 2dgwA1 VAL 296 HA 0.17 0.15 1.16 -0.75 4.13 4.85 2dgwA1 VAL 296 HB 0.14 0.05 0.04 -0.04 2.12 2.31 2dgwA1 VAL 296 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 2dgwA1 VAL 296 HG23 0.30 0.02 -0.03 -0.04 0.95 1.20 2dgwA1 LYS 297 H 0.15 0.60 0.41 -0.55 8.42 9.04 2dgwA1 LYS 297 HA 0.01 0.27 1.09 -0.75 4.32 4.94 2dgwA1 LYS 297 HB2 0.19 -0.02 -0.06 -0.04 1.87 1.94 2dgwA1 LYS 297 HB3 0.25 -0.01 0.09 -0.04 1.79 2.08 2dgwA1 LYS 297 HG2 0.18 0.03 -0.15 -0.04 1.46 1.48 2dgwA1 LYS 297 HG3 -0.32 -0.05 -0.01 -0.04 1.46 1.03 2dgwA1 LYS 297 HD2 -0.27 -0.01 -0.06 -0.04 1.69 1.31 2dgwA1 LYS 297 HD3 0.19 -0.01 -0.08 -0.04 1.68 1.74 2dgwA1 LYS 297 HE2 0.32 0.04 -0.07 -0.04 2.99 3.24 2dgwA1 LYS 297 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 2dgwA1 LEU 298 H -0.09 0.29 0.29 -0.55 8.37 8.32 2dgwA1 LEU 298 HA -0.13 0.27 0.97 -0.75 4.35 4.70 2dgwA1 LEU 298 HB2 -0.17 -0.02 0.08 -0.04 1.64 1.49 2dgwA1 LEU 298 HB3 -0.34 -0.00 -0.13 -0.04 1.64 1.13 2dgwA1 LEU 298 HG -0.19 0.08 -0.12 -0.04 1.64 1.38 2dgwA1 LEU 298 HD13 0.02 0.02 -0.35 -0.04 0.93 0.58 2dgwA1 LEU 298 HD23 -0.64 -0.00 -0.13 -0.04 0.89 0.07 2dgwA1 ARG 299 H -0.16 0.36 0.18 -0.55 8.46 8.28 2dgwA1 ARG 299 HA -0.31 -0.03 0.44 -0.75 4.34 3.69 2dgwA1 ARG 299 HB2 -0.54 0.14 0.21 -0.04 1.90 1.66 2dgwA1 ARG 299 HB3 -0.29 -0.02 -0.11 -0.04 1.80 1.34 2dgwA1 ARG 299 HG2 0.12 0.18 0.10 -0.04 1.67 2.03 2dgwA1 ARG 299 HG3 -0.06 -0.03 -0.23 -0.04 1.67 1.32 2dgwA1 ARG 299 HD2 -0.14 0.03 0.01 -0.04 3.22 3.08 2dgwA1 ARG 299 HD3 0.21 -0.01 -0.02 -0.04 3.22 3.36 2dgwA1 GLY 300 H -0.35 0.07 0.23 -0.55 8.43 7.83 2dgwA1 GLY 300 HA2 -0.48 -0.00 0.34 -0.51 4.01 3.36 2dgwA1 GLY 300 HA3 -0.50 0.49 0.85 -0.51 4.01 4.33 2dgwA1 ALA 301 H -0.28 -0.14 0.04 -0.55 8.40 7.48 2dgwA1 ALA 301 HA -0.21 0.25 0.69 -0.75 4.34 4.31 2dgwA1 ALA 301 HB3 -0.18 -0.01 -0.10 -0.04 1.41 1.07 2dgwA1 PRO 302 HA -0.45 0.16 0.33 -0.51 4.44 3.97 2dgwA1 PRO 302 HB2 -0.11 -0.25 0.12 -0.04 2.28 2.01 2dgwA1 PRO 302 HB3 -0.16 0.16 -0.02 -0.04 2.02 1.97 2dgwA1 PRO 302 HG2 -0.08 -0.07 -0.18 -0.04 2.03 1.66 2dgwA1 PRO 302 HG3 -0.07 0.05 -0.06 -0.04 2.03 1.91 2dgwA1 PRO 302 HD2 -0.13 0.04 0.08 -0.04 3.68 3.63 2dgwA1 PRO 302 HD3 -0.14 0.29 0.13 -0.04 3.65 3.89 2dgwA1 PHE 303 H -0.18 0.16 0.15 -0.55 8.34 7.92 2dgwA1 PHE 303 HA -0.03 0.24 0.78 -0.75 4.62 4.85 2dgwA1 PHE 303 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 2dgwA1 PHE 303 HB3 -0.01 0.03 0.14 -0.04 3.06 3.18 2dgwA1 PHE 303 HD2 -0.02 0.01 0.05 -0.04 7.28 7.28 2dgwA1 PHE 303 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.33 2dgwA1 PHE 303 HZ -0.01 0.00 -0.01 -0.04 7.32 7.25 2dgwA1 ASN 304 H 0.03 0.02 -0.10 -0.55 8.53 7.93 2dgwA1 ASN 304 HA 0.05 0.25 0.76 -0.75 4.76 5.07 2dgwA1 ASN 304 HB2 0.02 0.00 0.08 -0.04 2.88 2.94 2dgwA1 ASN 304 HB3 0.03 0.02 0.16 -0.04 2.79 2.96 2dgwA1 ASN 304 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 2dgwA1 ASN 304 HD22 0.07 0.04 0.00 -0.04 7.74 7.82 2dgwA1 VAL 305 H 0.00 0.19 -0.69 -0.55 8.24 7.20 2dgwA1 VAL 305 HA -0.02 0.06 0.64 -0.75 4.13 4.06 2dgwA1 VAL 305 HB -0.07 -0.02 -0.12 -0.04 2.12 1.87 2dgwA1 VAL 305 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 2dgwA1 VAL 305 HG23 -0.07 -0.03 -0.10 -0.04 0.95 0.71 2dgwA1 THR 306 H -0.01 0.08 0.16 -0.55 8.28 7.96 2dgwA1 THR 306 HA -0.00 0.29 0.73 -0.75 4.39 4.66 2dgwA1 THR 306 HB 0.00 -0.12 0.17 -0.04 4.32 4.33 2dgwA1 THR 306 HG23 0.01 0.06 -0.31 -0.04 1.22 0.94 2dgwA1 GLU 307 H 0.00 0.24 0.13 -0.55 8.60 8.43 2dgwA1 GLU 307 HA -0.01 0.11 0.34 -0.75 4.29 3.98 2dgwA1 GLU 307 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 2dgwA1 GLU 307 HB3 -0.00 0.05 0.02 -0.04 1.99 2.02 2dgwA1 GLU 307 HG2 -0.00 0.10 0.10 -0.04 2.34 2.50 2dgwA1 GLU 307 HG3 0.00 -0.05 0.09 -0.04 2.34 2.34 2dgwA1 LYS 308 H 0.01 0.06 -0.27 -0.55 8.42 7.66 2dgwA1 LYS 308 HA 0.02 0.13 0.37 -0.75 4.32 4.08 2dgwA1 LYS 308 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2dgwA1 LYS 308 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 2dgwA1 LYS 308 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 2dgwA1 LYS 308 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 2dgwA1 LYS 308 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 2dgwA1 LYS 308 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2dgwA1 LYS 308 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2dgwA1 LYS 308 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2dgwA1 ASN 309 H 0.01 0.05 -0.13 -0.55 8.53 7.91 2dgwA1 ASN 309 HA 0.04 0.07 0.31 -0.75 4.76 4.42 2dgwA1 ASN 309 HB2 -0.01 0.04 0.11 -0.04 2.88 2.98 2dgwA1 ASN 309 HB3 0.01 0.06 -0.05 -0.04 2.79 2.76 2dgwA1 ASN 309 HD21 0.03 0.02 0.02 -0.04 7.03 7.05 2dgwA1 ASN 309 HD22 0.01 0.07 0.03 -0.04 7.74 7.80 2dgwA1 VAL 310 H -0.00 0.32 -0.38 -0.55 8.24 7.63 2dgwA1 VAL 310 HA -0.01 0.04 0.29 -0.75 4.13 3.70 2dgwA1 VAL 310 HB -0.00 0.14 0.04 -0.04 2.12 2.26 2dgwA1 VAL 310 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 2dgwA1 VAL 310 HG23 -0.07 0.00 -0.13 -0.04 0.95 0.72 2dgwA1 MET 311 H 0.04 0.47 -0.13 -0.55 8.47 8.30 2dgwA1 MET 311 HA 0.07 0.03 0.38 -0.75 4.52 4.25 2dgwA1 MET 311 HB2 0.03 0.10 0.26 -0.04 2.15 2.50 2dgwA1 MET 311 HB3 0.04 -0.00 -0.02 -0.04 2.03 2.01 2dgwA1 MET 311 HG2 0.01 -0.02 0.01 -0.04 2.63 2.59 2dgwA1 MET 311 HG3 0.01 -0.07 -0.02 -0.04 2.56 2.44 2dgwA1 MET 311 HE3 -0.02 -0.02 -0.08 -0.04 2.10 1.95 2dgwA1 GLU 312 H 0.06 0.54 -0.05 -0.55 8.60 8.61 2dgwA1 GLU 312 HA 0.05 0.03 0.39 -0.75 4.29 4.00 2dgwA1 GLU 312 HB2 0.06 0.02 0.07 -0.04 2.09 2.20 2dgwA1 GLU 312 HB3 0.05 0.00 -0.03 -0.04 1.99 1.97 2dgwA1 GLU 312 HG2 0.03 0.02 0.01 -0.04 2.34 2.35 2dgwA1 GLU 312 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.28 2dgwA1 PHE 313 H 0.20 0.34 -0.44 -0.55 8.34 7.89 2dgwA1 PHE 313 HA 0.01 0.03 0.47 -0.75 4.62 4.38 2dgwA1 PHE 313 HB2 -0.01 -0.11 -0.01 -0.04 3.15 2.99 2dgwA1 PHE 313 HB3 0.00 0.04 0.13 -0.04 3.06 3.19 2dgwA1 PHE 313 HD2 -0.00 0.01 -0.33 -0.04 7.28 6.91 2dgwA1 PHE 313 HE2 -0.04 -0.03 -0.12 -0.04 7.38 7.15 2dgwA1 PHE 313 HZ -0.08 0.01 -0.07 -0.04 7.32 7.14 2dgwA1 LEU 314 H 0.27 0.58 -0.02 -0.55 8.37 8.65 2dgwA1 LEU 314 HA 0.17 0.09 0.58 -0.75 4.35 4.43 2dgwA1 LEU 314 HB2 0.22 0.07 0.07 -0.04 1.64 1.96 2dgwA1 LEU 314 HB3 0.33 -0.11 -0.07 -0.04 1.64 1.74 2dgwA1 LEU 314 HG 0.36 0.00 -0.05 -0.04 1.64 1.91 2dgwA1 LEU 314 HD13 0.22 -0.05 -0.14 -0.04 0.93 0.92 2dgwA1 LEU 314 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 2dgwA1 ALA 315 H 0.09 0.39 -0.21 -0.55 8.40 8.12 2dgwA1 ALA 315 HA 0.06 0.12 0.12 -0.75 4.34 3.89 2dgwA1 ALA 315 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 2dgwA1 PRO 316 HA 0.02 0.07 0.31 -0.51 4.44 4.33 2dgwA1 PRO 316 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2dgwA1 PRO 316 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 2dgwA1 PRO 316 HG2 -0.00 -0.02 -0.01 -0.04 2.03 1.96 2dgwA1 PRO 316 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.04 2dgwA1 PRO 316 HD2 -0.02 0.14 0.30 -0.04 3.68 4.05 2dgwA1 PRO 316 HD3 -0.02 0.07 0.18 -0.04 3.65 3.85 2dgwA1 LEU 317 H 0.03 0.33 -0.17 -0.55 8.37 8.02 2dgwA1 LEU 317 HA 0.07 -0.06 0.31 -0.75 4.35 3.92 2dgwA1 LEU 317 HB2 0.15 0.22 -0.16 -0.04 1.64 1.81 2dgwA1 LEU 317 HB3 0.16 -0.16 -0.05 -0.04 1.64 1.55 2dgwA1 LEU 317 HG -0.01 0.02 -0.04 -0.04 1.64 1.56 2dgwA1 LEU 317 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.70 2dgwA1 LEU 317 HD23 -0.06 -0.06 -0.01 -0.04 0.89 0.71 2dgwA1 LYS 318 H 0.21 0.04 0.07 -0.55 8.42 8.18 2dgwA1 LYS 318 HA 0.09 0.24 0.88 -0.75 4.32 4.77 2dgwA1 LYS 318 HB2 0.06 0.07 -0.06 -0.04 1.87 1.90 2dgwA1 LYS 318 HB3 0.07 -0.10 0.19 -0.04 1.79 1.91 2dgwA1 LYS 318 HG2 0.02 0.08 -0.05 -0.04 1.46 1.46 2dgwA1 LYS 318 HG3 0.03 0.03 0.04 -0.04 1.46 1.51 2dgwA1 LYS 318 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2dgwA1 LYS 318 HD3 0.02 -0.05 0.00 -0.04 1.68 1.61 2dgwA1 LYS 318 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.91 2dgwA1 LYS 318 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2dgwA1 PRO 319 HA -1.00 -0.01 0.47 -0.51 4.44 3.38 2dgwA1 PRO 319 HB2 -0.53 -0.08 0.02 -0.04 2.28 1.65 2dgwA1 PRO 319 HB3 -1.61 0.04 -0.02 -0.04 2.02 0.39 2dgwA1 PRO 319 HG2 -0.16 -0.02 -0.16 -0.04 2.03 1.65 2dgwA1 PRO 319 HG3 -0.16 0.05 -0.11 -0.04 2.03 1.77 2dgwA1 PRO 319 HD2 -0.01 0.12 0.11 -0.04 3.68 3.87 2dgwA1 PRO 319 HD3 0.10 0.20 -0.18 -0.04 3.65 3.74 2dgwA1 VAL 320 H -0.34 0.59 0.18 -0.55 8.24 8.13 2dgwA1 VAL 320 HA -0.06 0.21 0.78 -0.75 4.13 4.31 2dgwA1 VAL 320 HB -0.05 -0.02 -0.10 -0.04 2.12 1.90 2dgwA1 VAL 320 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2dgwA1 VAL 320 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 2dgwA1 ALA 321 H -0.15 0.15 0.13 -0.55 8.40 7.98 2dgwA1 ALA 321 HA -0.05 0.12 0.58 -0.75 4.34 4.25 2dgwA1 ALA 321 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.30 2dgwA1 ILE 322 H -0.03 0.19 0.05 -0.55 8.25 7.92 2dgwA1 ILE 322 HA -0.02 0.23 1.00 -0.75 4.18 4.64 2dgwA1 ILE 322 HB -0.02 -0.05 0.17 -0.04 1.89 1.95 2dgwA1 ILE 322 HG12 -0.05 0.06 -0.13 -0.04 1.49 1.33 2dgwA1 ILE 322 HG13 -0.08 -0.10 -0.26 -0.04 1.21 0.73 2dgwA1 ILE 322 HG23 -0.01 0.01 -0.22 -0.04 0.93 0.68 2dgwA1 ILE 322 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 2dgwA1 ARG 323 H 0.06 0.74 0.29 -0.55 8.46 8.99 2dgwA1 ARG 323 HA 0.04 0.08 0.79 -0.75 4.34 4.49 2dgwA1 ARG 323 HB2 0.12 0.09 0.17 -0.04 1.90 2.24 2dgwA1 ARG 323 HB3 0.13 -0.03 -0.03 -0.04 1.80 1.83 2dgwA1 ARG 323 HG2 0.03 0.02 -0.01 -0.04 1.67 1.67 2dgwA1 ARG 323 HG3 0.02 -0.02 -0.11 -0.04 1.67 1.52 2dgwA1 ARG 323 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 2dgwA1 ARG 323 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 2dgwA1 ILE 324 H 0.04 0.18 0.16 -0.55 8.25 8.09 2dgwA1 ILE 324 HA 0.02 0.06 0.74 -0.75 4.18 4.24 2dgwA1 ILE 324 HB 0.03 -0.01 0.09 -0.04 1.89 1.95 2dgwA1 ILE 324 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 2dgwA1 ILE 324 HG13 0.01 0.02 -0.13 -0.04 1.21 1.07 2dgwA1 ILE 324 HG23 0.01 0.04 -0.19 -0.04 0.93 0.75 2dgwA1 ILE 324 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2dgwA1 VAL 325 H 0.01 0.36 0.26 -0.55 8.24 8.31 2dgwA1 VAL 325 HA 0.13 0.00 0.38 -0.75 4.13 3.89 2dgwA1 VAL 325 HB 0.06 0.10 0.15 -0.04 2.12 2.38 2dgwA1 VAL 325 HG13 0.07 0.01 -0.20 -0.04 0.97 0.81 2dgwA1 VAL 325 HG23 -0.21 -0.03 -0.25 -0.04 0.95 0.41 2dgwA1 ARG 326 H 0.06 0.18 0.20 -0.55 8.46 8.35 2dgwA1 ARG 326 HA 0.04 0.09 0.73 -0.75 4.34 4.45 2dgwA1 ARG 326 HB2 0.03 0.00 0.22 -0.04 1.90 2.11 2dgwA1 ARG 326 HB3 0.03 -0.01 0.07 -0.04 1.80 1.84 2dgwA1 ARG 326 HG2 0.04 0.16 -0.18 -0.04 1.67 1.65 2dgwA1 ARG 326 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 2dgwA1 ARG 326 HD2 0.03 0.01 -0.07 -0.04 3.22 3.14 2dgwA1 ARG 326 HD3 0.04 -0.05 -0.19 -0.04 3.22 2.98 2dgwA1 ASN 327 H 0.05 0.53 0.20 -0.55 8.53 8.77 2dgwA1 ASN 327 HA 0.01 0.07 0.28 -0.75 4.76 4.37 2dgwA1 ASN 327 HB2 0.00 -0.03 0.13 -0.04 2.88 2.94 2dgwA1 ASN 327 HB3 0.05 0.24 0.18 -0.04 2.79 3.21 2dgwA1 ASN 327 HD21 0.06 0.05 -0.07 -0.04 7.03 7.03 2dgwA1 ASN 327 HD22 0.12 0.09 -0.23 -0.04 7.74 7.68 2dgwA1 ALA 328 H -0.10 0.12 0.13 -0.55 8.40 8.01 2dgwA1 ALA 328 HA -0.09 0.12 0.42 -0.75 4.34 4.03 2dgwA1 ALA 328 HB3 -0.34 0.02 0.10 -0.04 1.41 1.15 2dgwA1 HIS 329 H -0.34 0.05 -0.21 -0.55 8.41 7.36 2dgwA1 HIS 329 HA 0.01 0.17 0.54 -0.75 4.63 4.59 2dgwA1 HIS 329 HB2 0.00 -0.00 0.01 -0.04 3.26 3.23 2dgwA1 HIS 329 HB3 -0.00 0.05 0.11 -0.04 3.20 3.32 2dgwA1 HIS 329 HD2 0.00 0.06 -0.09 -0.04 6.97 6.90 2dgwA1 HIS 329 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2dgwA1 GLY 330 H 0.02 0.54 -1.02 -0.55 8.43 7.43 2dgwA1 GLY 330 HA2 0.03 0.02 0.19 -0.51 4.01 3.74 2dgwA1 GLY 330 HA3 0.04 0.01 0.27 -0.51 4.01 3.82 2dgwA1 ASN 331 H 0.05 0.06 -0.02 -0.55 8.53 8.06 2dgwA1 ASN 331 HA 0.06 0.13 0.59 -0.75 4.76 4.79 2dgwA1 ASN 331 HB2 0.06 0.22 -0.42 -0.04 2.88 2.71 2dgwA1 ASN 331 HB3 0.08 -0.12 -0.14 -0.04 2.79 2.57 2dgwA1 ASN 331 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 2dgwA1 ASN 331 HD22 -0.07 -0.01 -0.03 -0.04 7.74 7.58 2dgwA1 LYS 332 H 0.11 0.20 0.10 -0.55 8.42 8.28 2dgwA1 LYS 332 HA 0.05 0.26 0.61 -0.75 4.32 4.49 2dgwA1 LYS 332 HB2 0.10 0.04 0.26 -0.04 1.87 2.22 2dgwA1 LYS 332 HB3 0.01 -0.02 0.07 -0.04 1.79 1.80 2dgwA1 LYS 332 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 2dgwA1 LYS 332 HG3 0.05 -0.08 -0.01 -0.04 1.46 1.38 2dgwA1 LYS 332 HD2 0.08 0.02 0.10 -0.04 1.69 1.85 2dgwA1 LYS 332 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 2dgwA1 LYS 332 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 2dgwA1 LYS 332 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 2dgwA1 THR 333 H 0.08 0.36 0.24 -0.55 8.28 8.41 2dgwA1 THR 333 HA 0.03 0.17 0.76 -0.75 4.39 4.59 2dgwA1 THR 333 HB 0.09 -0.02 0.00 -0.04 4.32 4.35 2dgwA1 THR 333 HG23 0.20 -0.01 0.10 -0.04 1.22 1.47 2dgwA1 GLY 334 H -0.13 0.43 -0.09 -0.55 8.43 8.09 2dgwA1 GLY 334 HA2 -0.26 -0.12 0.45 -0.51 4.01 3.57 2dgwA1 GLY 334 HA3 -0.36 -0.05 0.50 -0.51 4.01 3.59 2dgwA1 TYR 335 H -0.10 0.08 -0.11 -0.55 8.29 7.61 2dgwA1 TYR 335 HA -0.19 0.18 0.58 -0.75 4.56 4.37 2dgwA1 TYR 335 HB2 -0.11 -0.03 -0.15 -0.04 3.06 2.73 2dgwA1 TYR 335 HB3 -0.28 -0.10 -0.01 -0.04 2.98 2.55 2dgwA1 TYR 335 HD2 -0.11 -0.07 0.02 -0.04 7.15 6.96 2dgwA1 TYR 335 HE2 -0.01 -0.07 0.01 -0.04 6.85 6.74 2dgwA1 ILE 336 H -0.15 0.28 0.27 -0.55 8.25 8.10 2dgwA1 ILE 336 HA -0.10 -0.03 0.95 -0.75 4.18 4.25 2dgwA1 ILE 336 HB -0.12 -0.02 0.06 -0.04 1.89 1.77 2dgwA1 ILE 336 HG12 -0.06 -0.01 -0.08 -0.04 1.49 1.31 2dgwA1 ILE 336 HG13 -0.10 -0.11 -0.79 -0.04 1.21 0.16 2dgwA1 ILE 336 HG23 -0.03 0.01 -0.36 -0.04 0.93 0.50 2dgwA1 ILE 336 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.49 2dgwA1 PHE 337 H 0.02 0.48 0.31 -0.55 8.34 8.60 2dgwA1 PHE 337 HA 0.05 0.25 0.90 -0.75 4.62 5.06 2dgwA1 PHE 337 HB2 0.01 -0.01 0.22 -0.04 3.15 3.32 2dgwA1 PHE 337 HB3 0.02 0.03 0.05 -0.04 3.06 3.11 2dgwA1 PHE 337 HD2 0.02 0.06 -0.05 -0.04 7.28 7.26 2dgwA1 PHE 337 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.23 2dgwA1 PHE 337 HZ -0.12 0.02 -0.07 -0.04 7.32 7.11 2dgwA1 VAL 338 H 0.18 0.72 0.44 -0.55 8.24 9.02 2dgwA1 VAL 338 HA 0.01 0.20 1.18 -0.75 4.13 4.76 2dgwA1 VAL 338 HB 0.15 -0.00 0.06 -0.04 2.12 2.28 2dgwA1 VAL 338 HG13 -0.21 0.01 -0.09 -0.04 0.97 0.63 2dgwA1 VAL 338 HG23 0.02 0.01 -0.28 -0.04 0.95 0.66 2dgwA1 ASP 339 H -0.09 0.47 0.36 -0.55 8.40 8.59 2dgwA1 ASP 339 HA 0.13 0.30 1.04 -0.75 4.63 5.35 2dgwA1 ASP 339 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.70 2dgwA1 ASP 339 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 2dgwA1 PHE 340 H 0.22 0.49 0.20 -0.55 8.34 8.69 2dgwA1 PHE 340 HA 0.05 0.04 0.83 -0.75 4.62 4.78 2dgwA1 PHE 340 HB2 0.07 0.06 -0.15 -0.04 3.15 3.10 2dgwA1 PHE 340 HB3 0.05 -0.08 -0.01 -0.04 3.06 2.97 2dgwA1 PHE 340 HD2 0.05 0.01 -0.30 -0.04 7.28 6.99 2dgwA1 PHE 340 HE2 0.05 -0.01 -0.34 -0.04 7.38 7.04 2dgwA1 PHE 340 HZ 0.05 0.09 -0.20 -0.04 7.32 7.22 2dgwA1 SER 341 H 0.24 0.14 0.12 -0.55 8.46 8.41 2dgwA1 SER 341 HA 0.10 0.18 0.66 -0.75 4.49 4.67 2dgwA1 SER 341 HB2 0.07 0.06 0.07 -0.04 3.95 4.11 2dgwA1 SER 341 HB3 0.10 -0.05 0.20 -0.04 3.93 4.14 2dgwA1 ASN 342 H 0.12 0.06 0.13 -0.55 8.53 8.29 2dgwA1 ASN 342 HA 0.10 0.26 0.83 -0.75 4.76 5.19 2dgwA1 ASN 342 HB2 0.01 -0.09 0.07 -0.04 2.88 2.83 2dgwA1 ASN 342 HB3 0.04 0.12 0.06 -0.04 2.79 2.98 2dgwA1 ASN 342 HD21 0.05 0.07 0.04 -0.04 7.03 7.15 2dgwA1 ASN 342 HD22 0.05 0.08 0.06 -0.04 7.74 7.89 2dgwA1 GLU 343 H -0.01 0.22 0.15 -0.55 8.60 8.42 2dgwA1 GLU 343 HA -0.70 0.12 0.34 -0.75 4.29 3.30 2dgwA1 GLU 343 HB2 -0.32 0.08 0.16 -0.04 2.09 1.97 2dgwA1 GLU 343 HB3 -0.18 -0.02 0.10 -0.04 1.99 1.84 2dgwA1 GLU 343 HG2 -0.37 -0.06 -0.05 -0.04 2.34 1.82 2dgwA1 GLU 343 HG3 -1.04 0.06 0.05 -0.04 2.34 1.37 2dgwA1 GLU 344 H -0.09 0.09 -0.16 -0.55 8.60 7.89 2dgwA1 GLU 344 HA -0.10 0.08 0.31 -0.75 4.29 3.82 2dgwA1 GLU 344 HB2 -0.05 -0.08 0.06 -0.04 2.09 1.99 2dgwA1 GLU 344 HB3 -0.06 0.10 -0.06 -0.04 1.99 1.93 2dgwA1 GLU 344 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 2dgwA1 GLU 344 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 2dgwA1 GLU 345 H -0.09 0.07 -0.23 -0.55 8.60 7.80 2dgwA1 GLU 345 HA -0.19 0.05 0.28 -0.75 4.29 3.68 2dgwA1 GLU 345 HB2 -0.10 0.12 0.04 -0.04 2.09 2.11 2dgwA1 GLU 345 HB3 -0.45 0.05 -0.10 -0.04 1.99 1.45 2dgwA1 GLU 345 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 2dgwA1 GLU 345 HG3 0.15 -0.06 0.08 -0.04 2.34 2.46 2dgwA1 VAL 346 H -0.30 0.26 -0.44 -0.55 8.24 7.20 2dgwA1 VAL 346 HA -0.53 0.05 0.37 -0.75 4.13 3.27 2dgwA1 VAL 346 HB -0.20 0.11 0.13 -0.04 2.12 2.11 2dgwA1 VAL 346 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2dgwA1 VAL 346 HG23 0.02 -0.00 -0.18 -0.04 0.95 0.75 2dgwA1 LYS 347 H -0.19 0.63 0.08 -0.55 8.42 8.39 2dgwA1 LYS 347 HA -0.08 -0.01 0.34 -0.75 4.32 3.82 2dgwA1 LYS 347 HB2 -0.11 0.04 0.13 -0.04 1.87 1.88 2dgwA1 LYS 347 HB3 -0.07 -0.01 -0.04 -0.04 1.79 1.63 2dgwA1 LYS 347 HG2 -0.06 0.01 0.01 -0.04 1.46 1.38 2dgwA1 LYS 347 HG3 -0.13 -0.00 -0.03 -0.04 1.46 1.26 2dgwA1 LYS 347 HD2 -0.08 -0.03 -0.07 -0.04 1.69 1.47 2dgwA1 LYS 347 HD3 -0.09 -0.06 -0.10 -0.04 1.68 1.39 2dgwA1 LYS 347 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2dgwA1 LYS 347 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.90 2dgwA1 GLN 348 H -0.15 0.66 -0.32 -0.55 8.47 8.11 2dgwA1 GLN 348 HA -0.07 0.02 0.48 -0.75 4.36 4.03 2dgwA1 GLN 348 HB2 -0.13 0.08 0.01 -0.04 2.15 2.07 2dgwA1 GLN 348 HB3 -0.08 0.04 -0.04 -0.04 2.02 1.90 2dgwA1 GLN 348 HG2 -0.06 -0.01 -0.02 -0.04 2.40 2.27 2dgwA1 GLN 348 HG3 -0.07 -0.05 -0.10 -0.04 2.39 2.13 2dgwA1 GLN 348 HE21 -0.04 0.00 -0.01 -0.04 6.97 6.88 2dgwA1 GLN 348 HE22 -0.03 -0.00 -0.02 -0.04 7.69 7.59 2dgwA1 ALA 349 H -0.20 0.32 -0.27 -0.55 8.40 7.72 2dgwA1 ALA 349 HA -0.06 0.10 0.39 -0.75 4.34 4.02 2dgwA1 ALA 349 HB3 -0.13 -0.00 0.09 -0.04 1.41 1.33 2dgwA1 LEU 350 H -0.06 0.32 -0.43 -0.55 8.37 7.66 2dgwA1 LEU 350 HA -0.02 0.02 0.26 -0.75 4.35 3.86 2dgwA1 LEU 350 HB2 -0.03 0.19 0.06 -0.04 1.64 1.82 2dgwA1 LEU 350 HB3 -0.01 -0.04 -0.06 -0.04 1.64 1.49 2dgwA1 LEU 350 HG -0.01 0.06 -0.08 -0.04 1.64 1.58 2dgwA1 LEU 350 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 2dgwA1 LEU 350 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.69 2dgwA1 LYS 351 H -0.05 0.23 -0.34 -0.55 8.42 7.70 2dgwA1 LYS 351 HA -0.03 -0.06 0.34 -0.75 4.32 3.81 2dgwA1 LYS 351 HB2 -0.06 0.28 0.18 -0.04 1.87 2.23 2dgwA1 LYS 351 HB3 -0.05 -0.08 0.03 -0.04 1.79 1.66 2dgwA1 LYS 351 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.39 2dgwA1 LYS 351 HG3 -0.05 0.05 0.19 -0.04 1.46 1.61 2dgwA1 LYS 351 HD2 -0.05 -0.01 0.06 -0.04 1.69 1.65 2dgwA1 LYS 351 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.62 2dgwA1 LYS 351 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2dgwA1 LYS 351 HE3 -0.04 -0.02 -0.03 -0.04 2.99 2.86 2dgwA1 CYS 352 H -0.07 0.29 -0.33 -0.55 8.50 7.84 2dgwA1 CYS 352 HA -0.11 0.00 0.44 -0.75 4.58 4.17 2dgwA1 CYS 352 HB2 -0.16 0.14 0.20 -0.04 2.97 3.10 2dgwA1 CYS 352 HB3 -0.41 -0.08 0.15 -0.04 2.97 2.60 2dgwA1 ASN 353 H -0.05 0.57 0.39 -0.55 8.53 8.90 2dgwA1 ASN 353 HA -0.03 0.06 0.94 -0.75 4.76 4.98 2dgwA1 ASN 353 HB2 -0.05 -0.15 0.17 -0.04 2.88 2.81 2dgwA1 ASN 353 HB3 -0.04 0.27 0.05 -0.04 2.79 3.03 2dgwA1 ASN 353 HD21 -0.02 -0.14 0.10 -0.04 7.03 6.93 2dgwA1 ASN 353 HD22 -0.03 0.64 0.31 -0.04 7.74 8.62 2dgwA1 ARG 354 H -0.04 0.12 0.27 -0.55 8.46 8.25 2dgwA1 ARG 354 HA -0.08 0.06 0.46 -0.75 4.34 4.03 2dgwA1 ARG 354 HB2 0.01 0.11 -0.26 -0.04 1.90 1.72 2dgwA1 ARG 354 HB3 0.07 -0.03 0.30 -0.04 1.80 2.10 2dgwA1 ARG 354 HG2 -0.02 -0.01 0.10 -0.04 1.67 1.70 2dgwA1 ARG 354 HG3 -0.02 -0.03 0.07 -0.04 1.67 1.65 2dgwA1 ARG 354 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2dgwA1 ARG 354 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 2dgwA1 GLU 355 H -0.02 0.09 -0.09 -0.55 8.60 8.04 2dgwA1 GLU 355 HA 0.17 0.20 0.74 -0.75 4.29 4.65 2dgwA1 GLU 355 HB2 0.14 -0.05 -0.10 -0.04 2.09 2.04 2dgwA1 GLU 355 HB3 -0.04 -0.03 0.04 -0.04 1.99 1.92 2dgwA1 GLU 355 HG2 -0.04 -0.16 -0.62 -0.04 2.34 1.48 2dgwA1 GLU 355 HG3 -0.41 0.15 -0.17 -0.04 2.34 1.87 2dgwA1 TYR 356 H 0.26 0.23 0.10 -0.55 8.29 8.32 2dgwA1 TYR 356 HA 0.07 0.23 0.90 -0.75 4.56 5.00 2dgwA1 TYR 356 HB2 0.02 -0.01 0.09 -0.04 3.06 3.12 2dgwA1 TYR 356 HB3 0.03 -0.05 -0.06 -0.04 2.98 2.86 2dgwA1 TYR 356 HD2 0.03 -0.08 -0.20 -0.04 7.15 6.87 2dgwA1 TYR 356 HE2 0.03 0.11 -0.04 -0.04 6.85 6.92 2dgwA1 MET 357 H 0.08 0.45 0.21 -0.55 8.47 8.66 2dgwA1 MET 357 HA 0.09 0.17 0.79 -0.75 4.52 4.82 2dgwA1 MET 357 HB2 0.12 -0.02 0.02 -0.04 2.15 2.22 2dgwA1 MET 357 HB3 0.23 0.10 -0.21 -0.04 2.03 2.11 2dgwA1 MET 357 HG2 0.20 0.04 -0.11 -0.04 2.63 2.72 2dgwA1 MET 357 HG3 0.01 -0.03 -0.12 -0.04 2.56 2.37 2dgwA1 MET 357 HE3 -0.52 0.00 -0.20 -0.04 2.10 1.34 2dgwA1 GLY 358 H 0.04 0.21 0.07 -0.55 8.43 8.20 2dgwA1 GLY 358 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 2dgwA1 GLY 358 HA3 -0.02 0.10 0.49 -0.51 4.01 4.06 2dgwA1 GLY 359 H 0.00 0.40 -0.59 -0.55 8.43 7.69 2dgwA1 GLY 359 HA2 0.03 0.01 0.15 -0.51 4.01 3.68 2dgwA1 GLY 359 HA3 -0.01 0.15 0.78 -0.51 4.01 4.43 2dgwA1 ARG 360 H -0.00 0.13 0.16 -0.55 8.46 8.20 2dgwA1 ARG 360 HA -0.02 0.04 0.53 -0.75 4.34 4.14 2dgwA1 ARG 360 HB2 -0.19 0.02 -0.13 -0.04 1.90 1.56 2dgwA1 ARG 360 HB3 -0.30 0.07 0.03 -0.04 1.80 1.56 2dgwA1 ARG 360 HG2 -0.09 0.05 0.23 -0.04 1.67 1.82 2dgwA1 ARG 360 HG3 -0.14 -0.07 -0.40 -0.04 1.67 1.03 2dgwA1 ARG 360 HD2 -0.28 -0.04 -0.28 -0.04 3.22 2.58 2dgwA1 ARG 360 HD3 -0.25 -0.00 -0.06 -0.04 3.22 2.86 2dgwA1 TYR 361 H -0.06 0.07 0.17 -0.55 8.29 7.92 2dgwA1 TYR 361 HA -0.44 0.15 0.63 -0.75 4.56 4.15 2dgwA1 TYR 361 HB2 -0.28 0.07 0.08 -0.04 3.06 2.89 2dgwA1 TYR 361 HB3 -0.12 -0.05 0.15 -0.04 2.98 2.92 2dgwA1 TYR 361 HD2 -0.09 0.04 -0.28 -0.04 7.15 6.78 2dgwA1 TYR 361 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 2dgwA1 ILE 362 H -0.16 0.44 0.35 -0.55 8.25 8.33 2dgwA1 ILE 362 HA -0.18 0.40 1.10 -0.75 4.18 4.74 2dgwA1 ILE 362 HB 0.11 -0.06 0.01 -0.04 1.89 1.92 2dgwA1 ILE 362 HG12 -0.10 0.10 -0.13 -0.04 1.49 1.32 2dgwA1 ILE 362 HG13 -0.09 -0.10 -0.14 -0.04 1.21 0.84 2dgwA1 ILE 362 HG23 -0.34 0.01 -0.10 -0.04 0.93 0.46 2dgwA1 ILE 362 HD13 -0.27 0.03 -0.43 -0.04 0.88 0.17 2dgwA1 GLU 363 H -0.12 0.42 0.22 -0.55 8.60 8.58 2dgwA1 GLU 363 HA -0.19 0.09 1.03 -0.75 4.29 4.47 2dgwA1 GLU 363 HB2 0.10 -0.04 0.10 -0.04 2.09 2.20 2dgwA1 GLU 363 HB3 -0.33 0.05 0.00 -0.04 1.99 1.67 2dgwA1 GLU 363 HG2 0.24 -0.02 -0.54 -0.04 2.34 1.98 2dgwA1 GLU 363 HG3 0.22 -0.02 -0.09 -0.04 2.34 2.41 2dgwA1 VAL 364 H -0.30 0.14 0.20 -0.55 8.24 7.73 2dgwA1 VAL 364 HA -0.25 0.29 0.89 -0.75 4.13 4.31 2dgwA1 VAL 364 HB -0.09 0.03 0.07 -0.04 2.12 2.09 2dgwA1 VAL 364 HG13 0.02 0.01 -0.15 -0.04 0.97 0.81 2dgwA1 VAL 364 HG23 0.16 0.04 -0.01 -0.04 0.95 1.10 2dgwA1 PHE 365 H -0.01 0.49 0.37 -0.55 8.34 8.65 2dgwA1 PHE 365 HA 0.05 0.14 0.82 -0.75 4.62 4.87 2dgwA1 PHE 365 HB2 0.07 -0.05 0.00 -0.04 3.15 3.13 2dgwA1 PHE 365 HB3 0.05 -0.00 -0.01 -0.04 3.06 3.07 2dgwA1 PHE 365 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.21 2dgwA1 PHE 365 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.28 2dgwA1 PHE 365 HZ 0.03 -0.03 -0.07 -0.04 7.32 7.21 2dgwA1 ARG 366 H 0.19 0.18 0.13 -0.55 8.46 8.40 2dgwA1 ARG 366 HA 0.13 0.15 0.79 -0.75 4.34 4.65 2dgwA1 ARG 366 HB2 0.08 0.02 0.08 -0.04 1.90 2.03 2dgwA1 ARG 366 HB3 0.09 -0.03 0.12 -0.04 1.80 1.93 2dgwA1 ARG 366 HG2 0.09 0.07 -0.17 -0.04 1.67 1.62 2dgwA1 ARG 366 HG3 0.07 0.02 -0.07 -0.04 1.67 1.65 2dgwA1 ARG 366 HD2 0.02 0.02 -0.07 -0.04 3.22 3.15 2dgwA1 ARG 366 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 2dgwA1 GLU 367 H 0.15 0.55 0.33 -0.55 8.60 9.08 2dgwA1 GLU 367 HA 0.11 0.02 0.57 -0.75 4.29 4.23 2dgwA1 GLU 367 HB2 0.15 0.16 0.09 -0.04 2.09 2.45 2dgwA1 GLU 367 HB3 0.10 -0.14 -0.01 -0.04 1.99 1.90 2dgwA1 GLU 367 HG2 0.20 0.00 -0.15 -0.04 2.34 2.35 2dgwA1 GLU 367 HG3 0.31 0.03 -0.17 -0.04 2.34 2.47 2dgwA1 LYS 368 H 0.06 0.24 0.19 -0.55 8.42 8.37 2dgwA1 LYS 368 HA 0.06 0.05 0.28 -0.75 4.32 3.95 2dgwA1 LYS 368 HB2 0.04 0.05 0.13 -0.04 1.87 2.05 2dgwA1 LYS 368 HB3 0.03 -0.07 0.11 -0.04 1.79 1.82 2dgwA1 LYS 368 HG2 0.02 0.03 -0.20 -0.04 1.46 1.28 2dgwA1 LYS 368 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 2dgwA1 LYS 368 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.66 2dgwA1 LYS 368 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 2dgwA1 LYS 368 HE2 0.03 -0.01 0.00 -0.04 2.99 2.98 2dgwA1 LYS 368 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2dgwA1 SER 369 H 0.03 0.01 -0.16 -0.55 8.46 7.80 2dgwA1 SER 369 HA 0.00 0.02 0.32 -0.75 4.49 4.08 2dgwA1 SER 369 HB2 -0.00 -0.04 0.04 -0.04 3.95 3.91 2dgwA1 SER 369 HB3 0.00 -0.07 -0.02 -0.04 3.93 3.80 2dgwA1 GLY 370 H 0.02 -0.04 -0.35 -0.55 8.43 7.52 2dgwA1 GLY 370 HA2 0.04 0.01 0.25 -0.51 4.01 3.79 2dgwA1 GLY 370 HA3 -0.01 0.20 0.84 -0.51 4.01 4.53 2dgwA1 PRO 371 HA -0.10 -0.02 0.42 -0.51 4.44 4.23 2dgwA1 PRO 371 HB2 -0.07 0.07 -0.13 -0.04 2.28 2.11 2dgwA1 PRO 371 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 2dgwA1 PRO 371 HG2 -0.05 0.04 -0.02 -0.04 2.03 1.96 2dgwA1 PRO 371 HG3 -0.04 0.01 0.06 -0.04 2.03 2.01 2dgwA1 PRO 371 HD2 -0.03 0.37 -0.09 -0.04 3.68 3.89 2dgwA1 PRO 371 HD3 -0.03 0.06 0.21 -0.04 3.65 3.84 2dgwA1 SER 372 H -0.22 -0.03 0.13 -0.55 8.46 7.79 2dgwA1 SER 372 HA -0.19 0.25 0.80 -0.75 4.49 4.60 2dgwA1 SER 372 HB2 -0.44 -0.00 -0.03 -0.04 3.95 3.44 2dgwA1 SER 372 HB3 -0.62 0.08 -0.16 -0.04 3.93 3.18 2dgwA1 SER 373 H -0.24 -0.03 0.12 -0.55 8.46 7.77 2dgwA1 SER 373 HA -0.10 0.02 0.40 -0.75 4.49 4.06 2dgwA1 SER 373 HB2 -0.09 -0.04 0.17 -0.04 3.95 3.95 2dgwA1 SER 373 HB3 -0.05 0.04 -0.00 -0.04 3.93 3.87 2dgwA1 GLY 374 H -0.06 0.10 0.16 -0.55 8.43 8.09 2dgwA1 GLY 374 HA2 -0.04 0.03 0.20 -0.51 4.01 3.68 2dgwA1 GLY 374 HA3 -0.04 0.09 0.25 -0.51 4.01 3.81