============================================================================= 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 -3.375 12.853 -2.543 -99.200 -91.000 PHE 20 1.000 -7.678 -16.110 -3.382 -99.200 -91.000 PHE 30 1.000 -0.250 -3.367 4.213 -99.200 -91.000 HIS 46 0.900 -17.246 -15.685 -13.595 -99.200 -91.000 TYR 52 0.840 -5.493 -7.282 -8.084 -99.200 -91.000 PHE 54 1.000 -8.660 -0.063 -6.289 -99.200 -91.000 PHE 57 1.000 -4.673 6.184 3.907 -99.200 -91.000 TYR 73 0.840 7.181 -10.833 4.233 -99.200 -91.000 TYR 78 0.840 2.638 -11.655 -3.070 -99.200 -91.000 PHE 82 1.000 1.887 -2.039 -7.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgwA5 GLY 284 HA2 -0.01 -0.07 0.17 -0.51 4.01 3.59 2dgwA5 GLY 284 HA3 -0.01 -0.03 0.18 -0.51 4.01 3.64 2dgwA5 SER 285 H -0.01 0.16 0.04 -0.55 8.46 8.11 2dgwA5 SER 285 HA -0.01 0.16 0.92 -0.75 4.49 4.80 2dgwA5 SER 285 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2dgwA5 SER 285 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2dgwA5 SER 286 H -0.01 0.24 0.12 -0.55 8.46 8.26 2dgwA5 SER 286 HA -0.01 0.20 0.94 -0.75 4.49 4.86 2dgwA5 SER 286 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.82 2dgwA5 SER 286 HB3 -0.01 0.01 0.01 -0.04 3.93 3.89 2dgwA5 GLY 287 H -0.02 0.25 0.15 -0.55 8.43 8.27 2dgwA5 GLY 287 HA2 -0.02 0.03 0.45 -0.51 4.01 3.96 2dgwA5 GLY 287 HA3 -0.02 0.10 0.33 -0.51 4.01 3.90 2dgwA5 SER 288 H -0.03 0.12 0.13 -0.55 8.46 8.14 2dgwA5 SER 288 HA -0.02 0.06 0.39 -0.75 4.49 4.17 2dgwA5 SER 288 HB2 -0.02 -0.00 -0.01 -0.04 3.95 3.87 2dgwA5 SER 288 HB3 -0.03 0.03 0.09 -0.04 3.93 3.98 2dgwA5 SER 289 H -0.02 0.17 0.03 -0.55 8.46 8.10 2dgwA5 SER 289 HA -0.01 0.16 0.91 -0.75 4.49 4.79 2dgwA5 SER 289 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 2dgwA5 SER 289 HB3 -0.01 0.10 -0.03 -0.04 3.93 3.94 2dgwA5 GLY 290 H -0.02 0.15 -0.01 -0.55 8.43 8.01 2dgwA5 GLY 290 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 2dgwA5 GLY 290 HA3 -0.01 0.21 0.85 -0.51 4.01 4.54 2dgwA5 THR 291 H -0.02 0.14 0.04 -0.55 8.28 7.89 2dgwA5 THR 291 HA -0.03 0.13 0.64 -0.75 4.39 4.38 2dgwA5 THR 291 HB -0.03 -0.07 -0.07 -0.04 4.32 4.11 2dgwA5 THR 291 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.96 2dgwA5 THR 292 H -0.06 0.21 0.09 -0.55 8.28 7.97 2dgwA5 THR 292 HA -0.08 0.21 1.04 -0.75 4.39 4.80 2dgwA5 THR 292 HB -0.12 0.08 0.04 -0.04 4.32 4.28 2dgwA5 THR 292 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.05 2dgwA5 CYS 293 H -0.11 0.30 0.20 -0.55 8.50 8.34 2dgwA5 CYS 293 HA -0.19 0.19 0.85 -0.75 4.58 4.68 2dgwA5 CYS 293 HB2 -0.07 0.12 -0.01 -0.04 2.97 2.97 2dgwA5 CYS 293 HB3 -0.05 -0.09 0.02 -0.04 2.97 2.81 2dgwA5 HIS 294 H 0.01 0.16 0.06 -0.55 8.41 8.10 2dgwA5 HIS 294 HA 0.04 0.25 0.95 -0.75 4.63 5.11 2dgwA5 HIS 294 HB2 0.07 0.05 0.12 -0.04 3.26 3.45 2dgwA5 HIS 294 HB3 0.07 -0.05 0.06 -0.04 3.20 3.23 2dgwA5 HIS 294 HD2 0.03 0.07 -0.14 -0.04 6.97 6.89 2dgwA5 HIS 294 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2dgwA5 THR 295 H 0.10 0.47 0.12 -0.55 8.28 8.43 2dgwA5 THR 295 HA 0.17 0.23 1.09 -0.75 4.39 5.12 2dgwA5 THR 295 HB -0.00 -0.06 -0.02 -0.04 4.32 4.20 2dgwA5 THR 295 HG23 0.01 0.03 -0.14 -0.04 1.22 1.09 2dgwA5 VAL 296 H 0.24 0.61 0.37 -0.55 8.24 8.91 2dgwA5 VAL 296 HA 0.20 0.26 1.19 -0.75 4.13 5.03 2dgwA5 VAL 296 HB 0.20 0.06 0.05 -0.04 2.12 2.39 2dgwA5 VAL 296 HG13 0.13 -0.00 -0.13 -0.04 0.97 0.93 2dgwA5 VAL 296 HG23 0.36 -0.03 0.05 -0.04 0.95 1.29 2dgwA5 LYS 297 H 0.26 0.65 0.42 -0.55 8.42 9.19 2dgwA5 LYS 297 HA 0.17 0.38 1.20 -0.75 4.32 5.32 2dgwA5 LYS 297 HB2 0.34 -0.06 -0.08 -0.04 1.87 2.03 2dgwA5 LYS 297 HB3 0.25 -0.03 0.04 -0.04 1.79 2.00 2dgwA5 LYS 297 HG2 -0.10 -0.01 0.09 -0.04 1.46 1.39 2dgwA5 LYS 297 HG3 -0.40 -0.02 -0.01 -0.04 1.46 0.99 2dgwA5 LYS 297 HD2 -0.05 -0.01 -0.11 -0.04 1.69 1.48 2dgwA5 LYS 297 HD3 -0.21 0.01 -0.06 -0.04 1.68 1.38 2dgwA5 LYS 297 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 2dgwA5 LYS 297 HE3 0.13 -0.03 -0.10 -0.04 2.99 2.96 2dgwA5 LEU 298 H -0.00 0.45 0.34 -0.55 8.37 8.61 2dgwA5 LEU 298 HA 0.10 0.37 1.06 -0.75 4.35 5.13 2dgwA5 LEU 298 HB2 -0.05 -0.08 0.07 -0.04 1.64 1.53 2dgwA5 LEU 298 HB3 -0.17 0.01 -0.08 -0.04 1.64 1.35 2dgwA5 LEU 298 HG 0.17 0.11 -0.17 -0.04 1.64 1.71 2dgwA5 LEU 298 HD13 0.17 -0.00 -0.38 -0.04 0.93 0.68 2dgwA5 LEU 298 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.68 2dgwA5 ARG 299 H 0.12 0.58 0.36 -0.55 8.46 8.96 2dgwA5 ARG 299 HA -0.09 0.33 0.97 -0.75 4.34 4.79 2dgwA5 ARG 299 HB2 0.25 -0.01 0.02 -0.04 1.90 2.11 2dgwA5 ARG 299 HB3 0.09 0.05 0.17 -0.04 1.80 2.07 2dgwA5 ARG 299 HG2 0.34 0.02 -0.16 -0.04 1.67 1.83 2dgwA5 ARG 299 HG3 0.34 0.07 -0.17 -0.04 1.67 1.86 2dgwA5 ARG 299 HD2 0.22 0.00 -0.06 -0.04 3.22 3.34 2dgwA5 ARG 299 HD3 0.14 -0.00 -0.03 -0.04 3.22 3.28 2dgwA5 GLY 300 H -0.26 0.26 0.18 -0.55 8.43 8.06 2dgwA5 GLY 300 HA2 -0.79 -0.07 0.38 -0.51 4.01 3.02 2dgwA5 GLY 300 HA3 -0.69 0.25 0.69 -0.51 4.01 3.75 2dgwA5 ALA 301 H -0.30 -0.06 -0.64 -0.55 8.40 6.85 2dgwA5 ALA 301 HA -0.26 0.08 0.19 -0.75 4.34 3.60 2dgwA5 ALA 301 HB3 -0.23 -0.01 -0.14 -0.04 1.41 0.98 2dgwA5 PRO 302 HA 0.03 0.13 0.35 -0.51 4.44 4.44 2dgwA5 PRO 302 HB2 0.05 -0.26 0.07 -0.04 2.28 2.10 2dgwA5 PRO 302 HB3 0.01 0.16 0.04 -0.04 2.02 2.19 2dgwA5 PRO 302 HG2 -0.04 -0.07 -0.24 -0.04 2.03 1.64 2dgwA5 PRO 302 HG3 -0.03 0.15 -0.01 -0.04 2.03 2.09 2dgwA5 PRO 302 HD2 -0.13 0.01 0.00 -0.04 3.68 3.53 2dgwA5 PRO 302 HD3 -0.12 0.24 0.02 -0.04 3.65 3.75 2dgwA5 PHE 303 H 0.36 0.11 0.13 -0.55 8.34 8.38 2dgwA5 PHE 303 HA -0.07 0.29 0.61 -0.75 4.62 4.70 2dgwA5 PHE 303 HB2 -0.04 -0.05 0.10 -0.04 3.15 3.12 2dgwA5 PHE 303 HB3 -0.04 0.01 0.09 -0.04 3.06 3.08 2dgwA5 PHE 303 HD2 -0.06 -0.08 0.04 -0.04 7.28 7.15 2dgwA5 PHE 303 HE2 -0.06 -0.02 -0.01 -0.04 7.38 7.25 2dgwA5 PHE 303 HZ -0.06 -0.03 -0.00 -0.04 7.32 7.19 2dgwA5 ASN 304 H 0.10 0.03 -0.06 -0.55 8.53 8.06 2dgwA5 ASN 304 HA 0.04 0.20 0.67 -0.75 4.76 4.92 2dgwA5 ASN 304 HB2 0.02 0.00 0.20 -0.04 2.88 3.05 2dgwA5 ASN 304 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 2dgwA5 ASN 304 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 2dgwA5 ASN 304 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 2dgwA5 VAL 305 H -0.02 0.35 -0.80 -0.55 8.24 7.22 2dgwA5 VAL 305 HA -0.02 0.09 0.79 -0.75 4.13 4.24 2dgwA5 VAL 305 HB -0.07 -0.01 -0.23 -0.04 2.12 1.78 2dgwA5 VAL 305 HG13 -0.10 0.02 -0.21 -0.04 0.97 0.64 2dgwA5 VAL 305 HG23 -0.07 -0.05 -0.13 -0.04 0.95 0.67 2dgwA5 THR 306 H -0.01 0.11 0.12 -0.55 8.28 7.95 2dgwA5 THR 306 HA -0.01 0.31 0.88 -0.75 4.39 4.81 2dgwA5 THR 306 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 2dgwA5 THR 306 HG23 -0.00 0.08 -0.17 -0.04 1.22 1.09 2dgwA5 GLU 307 H -0.00 0.23 0.14 -0.55 8.60 8.42 2dgwA5 GLU 307 HA 0.00 0.11 0.35 -0.75 4.29 3.99 2dgwA5 GLU 307 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 2dgwA5 GLU 307 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 2dgwA5 GLU 307 HG2 0.00 0.06 0.10 -0.04 2.34 2.46 2dgwA5 GLU 307 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 2dgwA5 LYS 308 H 0.01 0.12 -0.12 -0.55 8.42 7.87 2dgwA5 LYS 308 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2dgwA5 LYS 308 HB2 0.01 0.01 0.09 -0.04 1.87 1.93 2dgwA5 LYS 308 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2dgwA5 LYS 308 HG2 0.02 0.03 -0.08 -0.04 1.46 1.38 2dgwA5 LYS 308 HG3 0.01 0.02 0.02 -0.04 1.46 1.48 2dgwA5 LYS 308 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2dgwA5 LYS 308 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 2dgwA5 LYS 308 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2dgwA5 LYS 308 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2dgwA5 ASN 309 H 0.01 0.08 -0.41 -0.55 8.53 7.66 2dgwA5 ASN 309 HA 0.04 0.05 0.35 -0.75 4.76 4.44 2dgwA5 ASN 309 HB2 -0.01 0.19 0.10 -0.04 2.88 3.13 2dgwA5 ASN 309 HB3 0.00 0.02 -0.02 -0.04 2.79 2.74 2dgwA5 ASN 309 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 2dgwA5 ASN 309 HD22 0.01 0.04 0.02 -0.04 7.74 7.77 2dgwA5 VAL 310 H 0.03 0.38 -0.18 -0.55 8.24 7.92 2dgwA5 VAL 310 HA 0.12 0.05 0.39 -0.75 4.13 3.94 2dgwA5 VAL 310 HB 0.04 0.07 0.14 -0.04 2.12 2.33 2dgwA5 VAL 310 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.82 2dgwA5 VAL 310 HG23 -0.01 0.01 -0.12 -0.04 0.95 0.79 2dgwA5 MET 311 H 0.05 0.56 -0.03 -0.55 8.47 8.51 2dgwA5 MET 311 HA 0.06 0.04 0.32 -0.75 4.52 4.19 2dgwA5 MET 311 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 2dgwA5 MET 311 HB3 0.03 0.03 -0.06 -0.04 2.03 1.99 2dgwA5 MET 311 HG2 0.01 -0.06 -0.05 -0.04 2.63 2.49 2dgwA5 MET 311 HG3 0.01 -0.04 -0.05 -0.04 2.56 2.43 2dgwA5 MET 311 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2dgwA5 GLU 312 H 0.07 0.43 -0.37 -0.55 8.60 8.18 2dgwA5 GLU 312 HA 0.05 0.05 0.46 -0.75 4.29 4.10 2dgwA5 GLU 312 HB2 0.07 0.08 0.11 -0.04 2.09 2.30 2dgwA5 GLU 312 HB3 0.07 -0.01 -0.04 -0.04 1.99 1.97 2dgwA5 GLU 312 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.27 2dgwA5 GLU 312 HG3 0.04 -0.07 -0.03 -0.04 2.34 2.24 2dgwA5 PHE 313 H 0.21 0.28 -0.25 -0.55 8.34 8.02 2dgwA5 PHE 313 HA 0.03 0.03 0.47 -0.75 4.62 4.40 2dgwA5 PHE 313 HB2 0.02 -0.09 0.04 -0.04 3.15 3.08 2dgwA5 PHE 313 HB3 0.03 0.02 0.21 -0.04 3.06 3.28 2dgwA5 PHE 313 HD2 0.03 -0.04 -0.12 -0.04 7.28 7.11 2dgwA5 PHE 313 HE2 0.02 -0.07 -0.11 -0.04 7.38 7.18 2dgwA5 PHE 313 HZ 0.00 0.06 -0.03 -0.04 7.32 7.31 2dgwA5 LEU 314 H 0.16 0.61 -0.03 -0.55 8.37 8.56 2dgwA5 LEU 314 HA -0.24 0.09 0.54 -0.75 4.35 3.99 2dgwA5 LEU 314 HB2 0.16 0.05 -0.02 -0.04 1.64 1.79 2dgwA5 LEU 314 HB3 0.26 -0.09 -0.04 -0.04 1.64 1.72 2dgwA5 LEU 314 HG 0.40 0.04 -0.07 -0.04 1.64 1.97 2dgwA5 LEU 314 HD13 0.23 -0.04 -0.15 -0.04 0.93 0.93 2dgwA5 LEU 314 HD23 0.23 0.00 -0.08 -0.04 0.89 0.99 2dgwA5 ALA 315 H 0.03 0.18 -0.38 -0.55 8.40 7.68 2dgwA5 ALA 315 HA 0.03 0.06 -0.01 -0.75 4.34 3.67 2dgwA5 ALA 315 HB3 0.02 0.01 0.07 -0.04 1.41 1.46 2dgwA5 PRO 316 HA 0.01 0.07 0.30 -0.51 4.44 4.32 2dgwA5 PRO 316 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 2dgwA5 PRO 316 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2dgwA5 PRO 316 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.97 2dgwA5 PRO 316 HG3 -0.01 0.00 0.06 -0.04 2.03 2.05 2dgwA5 PRO 316 HD2 -0.04 0.14 0.31 -0.04 3.68 4.05 2dgwA5 PRO 316 HD3 -0.02 0.08 0.19 -0.04 3.65 3.85 2dgwA5 LEU 317 H 0.00 0.32 -0.16 -0.55 8.37 7.99 2dgwA5 LEU 317 HA 0.06 -0.11 0.30 -0.75 4.35 3.85 2dgwA5 LEU 317 HB2 0.10 0.28 -0.10 -0.04 1.64 1.88 2dgwA5 LEU 317 HB3 0.15 -0.14 -0.10 -0.04 1.64 1.51 2dgwA5 LEU 317 HG -0.05 0.06 -0.02 -0.04 1.64 1.60 2dgwA5 LEU 317 HD13 -0.18 0.04 -0.07 -0.04 0.93 0.68 2dgwA5 LEU 317 HD23 -0.07 -0.06 -0.02 -0.04 0.89 0.70 2dgwA5 LYS 318 H 0.14 0.02 0.12 -0.55 8.42 8.14 2dgwA5 LYS 318 HA 0.07 0.25 0.93 -0.75 4.32 4.81 2dgwA5 LYS 318 HB2 0.05 0.04 0.09 -0.04 1.87 2.01 2dgwA5 LYS 318 HB3 0.05 -0.09 0.23 -0.04 1.79 1.93 2dgwA5 LYS 318 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 2dgwA5 LYS 318 HG3 0.02 -0.06 0.02 -0.04 1.46 1.41 2dgwA5 LYS 318 HD2 0.01 -0.11 -0.00 -0.04 1.69 1.55 2dgwA5 LYS 318 HD3 -0.01 0.35 -0.17 -0.04 1.68 1.81 2dgwA5 LYS 318 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2dgwA5 LYS 318 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.89 2dgwA5 PRO 319 HA -0.79 -0.06 0.45 -0.51 4.44 3.53 2dgwA5 PRO 319 HB2 -0.58 -0.03 0.08 -0.04 2.28 1.71 2dgwA5 PRO 319 HB3 -1.89 0.02 -0.03 -0.04 2.02 0.08 2dgwA5 PRO 319 HG2 -0.17 -0.02 -0.16 -0.04 2.03 1.64 2dgwA5 PRO 319 HG3 -0.18 0.04 -0.10 -0.04 2.03 1.74 2dgwA5 PRO 319 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 2dgwA5 PRO 319 HD3 0.09 0.29 -0.16 -0.04 3.65 3.82 2dgwA5 VAL 320 H -0.34 0.64 0.27 -0.55 8.24 8.25 2dgwA5 VAL 320 HA -0.06 0.20 0.80 -0.75 4.13 4.32 2dgwA5 VAL 320 HB -0.06 -0.03 -0.08 -0.04 2.12 1.92 2dgwA5 VAL 320 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 2dgwA5 VAL 320 HG23 -0.00 -0.00 -0.27 -0.04 0.95 0.64 2dgwA5 ALA 321 H -0.14 0.20 0.20 -0.55 8.40 8.10 2dgwA5 ALA 321 HA -0.05 0.14 0.57 -0.75 4.34 4.24 2dgwA5 ALA 321 HB3 -0.02 0.04 -0.06 -0.04 1.41 1.32 2dgwA5 ILE 322 H -0.02 0.20 0.09 -0.55 8.25 7.97 2dgwA5 ILE 322 HA 0.01 0.27 1.14 -0.75 4.18 4.84 2dgwA5 ILE 322 HB -0.00 -0.06 0.17 -0.04 1.89 1.96 2dgwA5 ILE 322 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.36 2dgwA5 ILE 322 HG13 -0.06 -0.10 -0.34 -0.04 1.21 0.67 2dgwA5 ILE 322 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 2dgwA5 ILE 322 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 2dgwA5 ARG 323 H 0.07 0.65 0.28 -0.55 8.46 8.92 2dgwA5 ARG 323 HA 0.04 0.10 0.86 -0.75 4.34 4.59 2dgwA5 ARG 323 HB2 0.12 0.02 0.14 -0.04 1.90 2.14 2dgwA5 ARG 323 HB3 0.12 0.03 -0.06 -0.04 1.80 1.85 2dgwA5 ARG 323 HG2 0.03 0.03 -0.02 -0.04 1.67 1.68 2dgwA5 ARG 323 HG3 0.03 -0.06 -0.14 -0.04 1.67 1.46 2dgwA5 ARG 323 HD2 0.02 -0.01 -0.05 -0.04 3.22 3.14 2dgwA5 ARG 323 HD3 0.04 0.03 -0.06 -0.04 3.22 3.19 2dgwA5 ILE 324 H 0.03 0.18 0.18 -0.55 8.25 8.08 2dgwA5 ILE 324 HA -0.02 0.01 0.77 -0.75 4.18 4.19 2dgwA5 ILE 324 HB -0.00 -0.03 0.13 -0.04 1.89 1.94 2dgwA5 ILE 324 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 2dgwA5 ILE 324 HG13 -0.00 -0.03 -0.07 -0.04 1.21 1.07 2dgwA5 ILE 324 HG23 -0.05 0.05 -0.11 -0.04 0.93 0.79 2dgwA5 ILE 324 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.81 2dgwA5 VAL 325 H -0.08 0.24 0.18 -0.55 8.24 8.03 2dgwA5 VAL 325 HA 0.04 0.04 0.55 -0.75 4.13 4.02 2dgwA5 VAL 325 HB -0.08 -0.01 -0.02 -0.04 2.12 1.98 2dgwA5 VAL 325 HG13 0.05 0.01 -0.08 -0.04 0.97 0.90 2dgwA5 VAL 325 HG23 -0.30 -0.02 -0.12 -0.04 0.95 0.47 2dgwA5 ARG 326 H 0.02 0.13 0.18 -0.55 8.46 8.24 2dgwA5 ARG 326 HA -0.01 0.09 0.69 -0.75 4.34 4.35 2dgwA5 ARG 326 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 2dgwA5 ARG 326 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 2dgwA5 ARG 326 HG2 0.02 0.03 0.09 -0.04 1.67 1.77 2dgwA5 ARG 326 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.61 2dgwA5 ARG 326 HD2 0.02 0.01 -0.04 -0.04 3.22 3.17 2dgwA5 ARG 326 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 2dgwA5 ASN 327 H 0.02 0.38 0.28 -0.55 8.53 8.66 2dgwA5 ASN 327 HA 0.02 0.12 0.54 -0.75 4.76 4.70 2dgwA5 ASN 327 HB2 0.02 0.12 0.11 -0.04 2.88 3.10 2dgwA5 ASN 327 HB3 0.05 -0.26 0.18 -0.04 2.79 2.72 2dgwA5 ASN 327 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 2dgwA5 ASN 327 HD22 0.04 0.06 0.03 -0.04 7.74 7.83 2dgwA5 ALA 328 H -0.01 0.13 0.13 -0.55 8.40 8.10 2dgwA5 ALA 328 HA -0.02 0.10 0.30 -0.75 4.34 3.96 2dgwA5 ALA 328 HB3 -0.13 0.01 0.11 -0.04 1.41 1.36 2dgwA5 HIS 329 H -0.08 0.00 -0.12 -0.55 8.41 7.67 2dgwA5 HIS 329 HA 0.01 0.06 0.36 -0.75 4.63 4.32 2dgwA5 HIS 329 HB2 0.02 -0.12 0.04 -0.04 3.26 3.16 2dgwA5 HIS 329 HB3 0.01 0.08 -0.08 -0.04 3.20 3.17 2dgwA5 HIS 329 HD2 0.01 0.05 0.02 -0.04 6.97 6.99 2dgwA5 HIS 329 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 2dgwA5 GLY 330 H 0.12 -0.14 -0.26 -0.55 8.43 7.60 2dgwA5 GLY 330 HA2 0.05 0.11 0.24 -0.51 4.01 3.90 2dgwA5 GLY 330 HA3 0.06 0.16 0.76 -0.51 4.01 4.48 2dgwA5 ASN 331 H 0.05 0.12 0.21 -0.55 8.53 8.35 2dgwA5 ASN 331 HA 0.05 0.20 0.78 -0.75 4.76 5.04 2dgwA5 ASN 331 HB2 0.10 0.09 -0.01 -0.04 2.88 3.03 2dgwA5 ASN 331 HB3 0.07 0.10 -0.12 -0.04 2.79 2.80 2dgwA5 ASN 331 HD21 0.11 0.08 -0.19 -0.04 7.03 6.99 2dgwA5 ASN 331 HD22 0.12 -0.02 -0.06 -0.04 7.74 7.73 2dgwA5 LYS 332 H 0.05 0.17 0.15 -0.55 8.42 8.23 2dgwA5 LYS 332 HA -0.04 0.02 0.50 -0.75 4.32 4.05 2dgwA5 LYS 332 HB2 0.02 -0.07 0.23 -0.04 1.87 2.01 2dgwA5 LYS 332 HB3 0.03 0.00 0.29 -0.04 1.79 2.07 2dgwA5 LYS 332 HG2 -0.04 -0.09 0.09 -0.04 1.46 1.38 2dgwA5 LYS 332 HG3 -0.02 0.10 0.15 -0.04 1.46 1.65 2dgwA5 LYS 332 HD2 -0.15 -0.05 0.03 -0.04 1.69 1.48 2dgwA5 LYS 332 HD3 -0.19 0.17 -0.19 -0.04 1.68 1.44 2dgwA5 LYS 332 HE2 -0.09 -0.11 0.01 -0.04 2.99 2.77 2dgwA5 LYS 332 HE3 -0.08 0.06 -0.00 -0.04 2.99 2.92 2dgwA5 THR 333 H -0.11 0.17 0.40 -0.55 8.28 8.20 2dgwA5 THR 333 HA -0.42 0.12 0.72 -0.75 4.39 4.06 2dgwA5 THR 333 HB -0.07 -0.07 0.04 -0.04 4.32 4.19 2dgwA5 THR 333 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.08 2dgwA5 GLY 334 H -0.55 0.08 0.08 -0.55 8.43 7.48 2dgwA5 GLY 334 HA2 -0.47 0.29 0.55 -0.51 4.01 3.88 2dgwA5 GLY 334 HA3 -0.60 -0.03 0.41 -0.51 4.01 3.29 2dgwA5 TYR 335 H -0.24 0.59 -0.21 -0.55 8.29 7.88 2dgwA5 TYR 335 HA -0.21 0.28 0.78 -0.75 4.56 4.65 2dgwA5 TYR 335 HB2 -0.21 0.02 -0.09 -0.04 3.06 2.75 2dgwA5 TYR 335 HB3 -0.35 -0.04 -0.02 -0.04 2.98 2.54 2dgwA5 TYR 335 HD2 -0.14 -0.02 -0.02 -0.04 7.15 6.94 2dgwA5 TYR 335 HE2 -0.09 -0.05 -0.01 -0.04 6.85 6.67 2dgwA5 ILE 336 H -0.15 0.30 0.32 -0.55 8.25 8.17 2dgwA5 ILE 336 HA -0.16 -0.02 0.91 -0.75 4.18 4.15 2dgwA5 ILE 336 HB -0.07 -0.01 -0.01 -0.04 1.89 1.76 2dgwA5 ILE 336 HG12 -0.07 -0.04 -0.02 -0.04 1.49 1.31 2dgwA5 ILE 336 HG13 -0.12 0.07 -0.75 -0.04 1.21 0.36 2dgwA5 ILE 336 HG23 -0.00 -0.02 -0.27 -0.04 0.93 0.60 2dgwA5 ILE 336 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.53 2dgwA5 PHE 337 H 0.03 0.69 0.30 -0.55 8.34 8.81 2dgwA5 PHE 337 HA 0.06 0.34 1.17 -0.75 4.62 5.43 2dgwA5 PHE 337 HB2 0.01 0.12 0.20 -0.04 3.15 3.44 2dgwA5 PHE 337 HB3 0.02 -0.05 0.00 -0.04 3.06 2.99 2dgwA5 PHE 337 HD2 0.02 0.10 -0.08 -0.04 7.28 7.29 2dgwA5 PHE 337 HE2 -0.03 0.01 -0.12 -0.04 7.38 7.21 2dgwA5 PHE 337 HZ -0.09 0.01 -0.08 -0.04 7.32 7.12 2dgwA5 VAL 338 H 0.25 0.71 0.33 -0.55 8.24 8.97 2dgwA5 VAL 338 HA 0.03 0.20 1.20 -0.75 4.13 4.81 2dgwA5 VAL 338 HB 0.22 0.00 0.06 -0.04 2.12 2.36 2dgwA5 VAL 338 HG13 -0.19 0.02 -0.09 -0.04 0.97 0.67 2dgwA5 VAL 338 HG23 0.10 -0.03 -0.32 -0.04 0.95 0.66 2dgwA5 ASP 339 H -0.07 0.58 0.40 -0.55 8.40 8.76 2dgwA5 ASP 339 HA 0.13 0.25 1.08 -0.75 4.63 5.33 2dgwA5 ASP 339 HB2 -0.03 -0.05 0.17 -0.04 2.71 2.77 2dgwA5 ASP 339 HB3 0.03 0.09 0.14 -0.04 2.70 2.91 2dgwA5 PHE 340 H 0.22 0.44 0.32 -0.55 8.34 8.77 2dgwA5 PHE 340 HA 0.03 0.03 0.91 -0.75 4.62 4.84 2dgwA5 PHE 340 HB2 0.03 0.09 -0.03 -0.04 3.15 3.20 2dgwA5 PHE 340 HB3 0.00 -0.11 0.06 -0.04 3.06 2.97 2dgwA5 PHE 340 HD2 0.03 0.02 -0.26 -0.04 7.28 7.03 2dgwA5 PHE 340 HE2 0.03 0.02 -0.35 -0.04 7.38 7.05 2dgwA5 PHE 340 HZ 0.03 0.10 -0.19 -0.04 7.32 7.21 2dgwA5 SER 341 H 0.20 0.13 0.16 -0.55 8.46 8.40 2dgwA5 SER 341 HA 0.09 0.18 0.72 -0.75 4.49 4.72 2dgwA5 SER 341 HB2 0.05 0.06 0.08 -0.04 3.95 4.11 2dgwA5 SER 341 HB3 0.07 -0.08 0.19 -0.04 3.93 4.07 2dgwA5 ASN 342 H 0.09 0.03 0.16 -0.55 8.53 8.26 2dgwA5 ASN 342 HA 0.02 0.26 0.72 -0.75 4.76 5.01 2dgwA5 ASN 342 HB2 -0.01 -0.09 0.13 -0.04 2.88 2.87 2dgwA5 ASN 342 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.84 2dgwA5 ASN 342 HD21 0.01 -0.03 0.06 -0.04 7.03 7.03 2dgwA5 ASN 342 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 2dgwA5 GLU 343 H -0.10 0.23 0.17 -0.55 8.60 8.36 2dgwA5 GLU 343 HA -0.74 0.18 0.48 -0.75 4.29 3.46 2dgwA5 GLU 343 HB2 -0.36 0.05 0.08 -0.04 2.09 1.82 2dgwA5 GLU 343 HB3 -0.34 0.09 0.08 -0.04 1.99 1.78 2dgwA5 GLU 343 HG2 -0.06 -0.03 0.11 -0.04 2.34 2.32 2dgwA5 GLU 343 HG3 -0.10 -0.01 -0.12 -0.04 2.34 2.07 2dgwA5 GLU 344 H -0.12 0.02 -0.23 -0.55 8.60 7.73 2dgwA5 GLU 344 HA -0.12 0.18 0.50 -0.75 4.29 4.10 2dgwA5 GLU 344 HB2 -0.07 0.02 0.07 -0.04 2.09 2.07 2dgwA5 GLU 344 HB3 -0.07 -0.02 0.03 -0.04 1.99 1.89 2dgwA5 GLU 344 HG2 -0.08 0.02 -0.11 -0.04 2.34 2.12 2dgwA5 GLU 344 HG3 -0.06 0.04 0.00 -0.04 2.34 2.28 2dgwA5 GLU 345 H -0.13 0.05 -0.19 -0.55 8.60 7.78 2dgwA5 GLU 345 HA -0.24 0.12 0.31 -0.75 4.29 3.73 2dgwA5 GLU 345 HB2 -0.18 0.05 0.01 -0.04 2.09 1.93 2dgwA5 GLU 345 HB3 -0.36 0.09 -0.07 -0.04 1.99 1.60 2dgwA5 GLU 345 HG2 0.00 0.07 0.03 -0.04 2.34 2.39 2dgwA5 GLU 345 HG3 -0.01 -0.14 0.08 -0.04 2.34 2.22 2dgwA5 VAL 346 H -0.33 0.16 -0.49 -0.55 8.24 7.03 2dgwA5 VAL 346 HA -0.52 0.12 0.40 -0.75 4.13 3.38 2dgwA5 VAL 346 HB -0.20 0.06 0.00 -0.04 2.12 1.94 2dgwA5 VAL 346 HG13 0.03 -0.00 -0.21 -0.04 0.97 0.75 2dgwA5 VAL 346 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 2dgwA5 LYS 347 H -0.20 0.30 -0.23 -0.55 8.42 7.73 2dgwA5 LYS 347 HA -0.08 0.03 0.37 -0.75 4.32 3.89 2dgwA5 LYS 347 HB2 -0.12 0.03 0.23 -0.04 1.87 1.97 2dgwA5 LYS 347 HB3 -0.07 -0.02 0.02 -0.04 1.79 1.68 2dgwA5 LYS 347 HG2 -0.05 -0.03 0.05 -0.04 1.46 1.39 2dgwA5 LYS 347 HG3 -0.10 0.02 0.10 -0.04 1.46 1.44 2dgwA5 LYS 347 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.48 2dgwA5 LYS 347 HD3 -0.10 -0.07 -0.12 -0.04 1.68 1.36 2dgwA5 LYS 347 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.88 2dgwA5 LYS 347 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 2dgwA5 GLN 348 H -0.19 0.34 -0.51 -0.55 8.47 7.57 2dgwA5 GLN 348 HA -0.09 0.09 0.63 -0.75 4.36 4.24 2dgwA5 GLN 348 HB2 -0.16 0.07 0.05 -0.04 2.15 2.07 2dgwA5 GLN 348 HB3 -0.11 0.04 -0.03 -0.04 2.02 1.88 2dgwA5 GLN 348 HG2 -0.09 -0.04 -0.10 -0.04 2.40 2.13 2dgwA5 GLN 348 HG3 -0.08 -0.06 -0.06 -0.04 2.39 2.15 2dgwA5 GLN 348 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.80 2dgwA5 GLN 348 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.60 2dgwA5 ALA 349 H -0.24 0.22 -0.25 -0.55 8.40 7.58 2dgwA5 ALA 349 HA -0.14 0.13 0.36 -0.75 4.34 3.94 2dgwA5 ALA 349 HB3 -0.15 0.00 0.07 -0.04 1.41 1.29 2dgwA5 LEU 350 H -0.08 0.28 -0.48 -0.55 8.37 7.54 2dgwA5 LEU 350 HA -0.02 0.03 0.29 -0.75 4.35 3.89 2dgwA5 LEU 350 HB2 -0.04 0.11 -0.01 -0.04 1.64 1.65 2dgwA5 LEU 350 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.47 2dgwA5 LEU 350 HG -0.02 0.11 -0.07 -0.04 1.64 1.62 2dgwA5 LEU 350 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2dgwA5 LEU 350 HD23 0.02 -0.01 -0.27 -0.04 0.89 0.58 2dgwA5 LYS 351 H -0.07 0.19 -0.33 -0.55 8.42 7.66 2dgwA5 LYS 351 HA -0.04 -0.02 0.36 -0.75 4.32 3.86 2dgwA5 LYS 351 HB2 -0.07 0.23 0.11 -0.04 1.87 2.10 2dgwA5 LYS 351 HB3 -0.05 -0.06 0.10 -0.04 1.79 1.74 2dgwA5 LYS 351 HG2 -0.05 0.04 0.14 -0.04 1.46 1.54 2dgwA5 LYS 351 HG3 -0.06 -0.05 0.10 -0.04 1.46 1.42 2dgwA5 LYS 351 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.66 2dgwA5 LYS 351 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.60 2dgwA5 LYS 351 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 2dgwA5 LYS 351 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 2dgwA5 CYS 352 H -0.09 0.26 -0.76 -0.55 8.50 7.36 2dgwA5 CYS 352 HA -0.10 0.06 0.50 -0.75 4.58 4.29 2dgwA5 CYS 352 HB2 -0.23 -0.00 0.09 -0.04 2.97 2.79 2dgwA5 CYS 352 HB3 -0.27 0.17 0.19 -0.04 2.97 3.02 2dgwA5 ASN 353 H -0.02 0.60 -0.21 -0.55 8.53 8.36 2dgwA5 ASN 353 HA 0.07 0.09 0.90 -0.75 4.76 5.07 2dgwA5 ASN 353 HB2 -0.03 -0.12 0.16 -0.04 2.88 2.85 2dgwA5 ASN 353 HB3 -0.04 0.06 0.07 -0.04 2.79 2.84 2dgwA5 ASN 353 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.91 2dgwA5 ASN 353 HD22 -0.04 -0.09 -0.00 -0.04 7.74 7.57 2dgwA5 ARG 354 H 0.01 0.18 0.23 -0.55 8.46 8.32 2dgwA5 ARG 354 HA -0.03 0.02 0.41 -0.75 4.34 3.98 2dgwA5 ARG 354 HB2 0.05 0.27 -0.01 -0.04 1.90 2.17 2dgwA5 ARG 354 HB3 0.10 -0.04 0.26 -0.04 1.80 2.07 2dgwA5 ARG 354 HG2 0.00 -0.03 -0.13 -0.04 1.67 1.47 2dgwA5 ARG 354 HG3 0.03 -0.02 0.02 -0.04 1.67 1.65 2dgwA5 ARG 354 HD2 0.01 0.01 0.10 -0.04 3.22 3.29 2dgwA5 ARG 354 HD3 -0.02 0.01 0.14 -0.04 3.22 3.31 2dgwA5 GLU 355 H 0.06 0.02 -0.25 -0.55 8.60 7.88 2dgwA5 GLU 355 HA 0.28 0.19 0.72 -0.75 4.29 4.73 2dgwA5 GLU 355 HB2 0.38 -0.04 -0.11 -0.04 2.09 2.28 2dgwA5 GLU 355 HB3 0.23 -0.04 0.03 -0.04 1.99 2.17 2dgwA5 GLU 355 HG2 0.11 -0.07 -0.64 -0.04 2.34 1.70 2dgwA5 GLU 355 HG3 0.03 0.13 -0.19 -0.04 2.34 2.27 2dgwA5 TYR 356 H 0.34 0.22 0.11 -0.55 8.29 8.42 2dgwA5 TYR 356 HA 0.06 0.28 0.94 -0.75 4.56 5.09 2dgwA5 TYR 356 HB2 0.05 -0.04 0.08 -0.04 3.06 3.11 2dgwA5 TYR 356 HB3 0.05 -0.02 -0.02 -0.04 2.98 2.95 2dgwA5 TYR 356 HD2 0.06 -0.09 -0.21 -0.04 7.15 6.88 2dgwA5 TYR 356 HE2 0.05 0.13 -0.05 -0.04 6.85 6.93 2dgwA5 MET 357 H 0.04 0.55 0.18 -0.55 8.47 8.70 2dgwA5 MET 357 HA 0.08 0.13 0.73 -0.75 4.52 4.71 2dgwA5 MET 357 HB2 0.06 -0.03 0.05 -0.04 2.15 2.20 2dgwA5 MET 357 HB3 0.14 0.10 -0.27 -0.04 2.03 1.97 2dgwA5 MET 357 HG2 -0.13 0.02 -0.20 -0.04 2.63 2.29 2dgwA5 MET 357 HG3 -0.08 -0.02 -0.37 -0.04 2.56 2.05 2dgwA5 MET 357 HE3 -0.68 -0.00 -0.18 -0.04 2.10 1.20 2dgwA5 GLY 358 H 0.03 0.21 0.12 -0.55 8.43 8.25 2dgwA5 GLY 358 HA2 0.01 0.04 0.32 -0.51 4.01 3.87 2dgwA5 GLY 358 HA3 -0.02 0.08 0.33 -0.51 4.01 3.90 2dgwA5 GLY 359 H 0.04 -0.05 -0.86 -0.55 8.43 7.02 2dgwA5 GLY 359 HA2 0.06 -0.00 0.18 -0.51 4.01 3.74 2dgwA5 GLY 359 HA3 0.03 0.10 0.55 -0.51 4.01 4.19 2dgwA5 ARG 360 H 0.02 0.34 -0.07 -0.55 8.46 8.19 2dgwA5 ARG 360 HA 0.03 0.11 0.65 -0.75 4.34 4.38 2dgwA5 ARG 360 HB2 -0.13 -0.02 -0.11 -0.04 1.90 1.60 2dgwA5 ARG 360 HB3 -0.27 0.21 0.13 -0.04 1.80 1.82 2dgwA5 ARG 360 HG2 -0.01 0.16 -0.54 -0.04 1.67 1.23 2dgwA5 ARG 360 HG3 -0.05 -0.12 -0.12 -0.04 1.67 1.34 2dgwA5 ARG 360 HD2 0.01 -0.03 0.15 -0.04 3.22 3.31 2dgwA5 ARG 360 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 2dgwA5 TYR 361 H -0.21 0.15 0.15 -0.55 8.29 7.84 2dgwA5 TYR 361 HA -0.30 0.21 0.82 -0.75 4.56 4.53 2dgwA5 TYR 361 HB2 -0.21 0.06 0.09 -0.04 3.06 2.96 2dgwA5 TYR 361 HB3 -0.13 -0.04 0.07 -0.04 2.98 2.85 2dgwA5 TYR 361 HD2 -0.05 0.04 -0.20 -0.04 7.15 6.89 2dgwA5 TYR 361 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 2dgwA5 ILE 362 H -0.09 0.34 0.24 -0.55 8.25 8.20 2dgwA5 ILE 362 HA -0.16 0.33 0.99 -0.75 4.18 4.58 2dgwA5 ILE 362 HB 0.01 -0.03 -0.03 -0.04 1.89 1.79 2dgwA5 ILE 362 HG12 -0.12 0.03 -0.30 -0.04 1.49 1.06 2dgwA5 ILE 362 HG13 -0.33 0.00 -0.23 -0.04 1.21 0.60 2dgwA5 ILE 362 HG23 -0.78 -0.01 -0.09 -0.04 0.93 0.01 2dgwA5 ILE 362 HD13 -0.29 0.03 -0.42 -0.04 0.88 0.16 2dgwA5 GLU 363 H -0.01 0.36 0.28 -0.55 8.60 8.68 2dgwA5 GLU 363 HA 0.00 0.08 0.92 -0.75 4.29 4.54 2dgwA5 GLU 363 HB2 0.40 -0.10 0.09 -0.04 2.09 2.44 2dgwA5 GLU 363 HB3 0.10 0.04 0.05 -0.04 1.99 2.14 2dgwA5 GLU 363 HG2 0.26 0.12 -0.79 -0.04 2.34 1.89 2dgwA5 GLU 363 HG3 0.31 0.05 -0.47 -0.04 2.34 2.19 2dgwA5 VAL 364 H -0.07 0.14 0.17 -0.55 8.24 7.94 2dgwA5 VAL 364 HA 0.12 0.30 0.88 -0.75 4.13 4.68 2dgwA5 VAL 364 HB -0.03 0.01 0.07 -0.04 2.12 2.13 2dgwA5 VAL 364 HG13 0.09 0.03 -0.23 -0.04 0.97 0.82 2dgwA5 VAL 364 HG23 0.24 0.00 -0.06 -0.04 0.95 1.10 2dgwA5 PHE 365 H 0.21 0.45 0.39 -0.55 8.34 8.84 2dgwA5 PHE 365 HA 0.06 0.15 0.85 -0.75 4.62 4.93 2dgwA5 PHE 365 HB2 0.08 -0.03 0.03 -0.04 3.15 3.18 2dgwA5 PHE 365 HB3 0.07 0.01 -0.04 -0.04 3.06 3.06 2dgwA5 PHE 365 HD2 0.06 0.04 -0.14 -0.04 7.28 7.19 2dgwA5 PHE 365 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 2dgwA5 PHE 365 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 2dgwA5 ARG 366 H 0.19 0.18 0.15 -0.55 8.46 8.42 2dgwA5 ARG 366 HA 0.13 0.16 0.84 -0.75 4.34 4.73 2dgwA5 ARG 366 HB2 0.07 0.00 0.08 -0.04 1.90 2.02 2dgwA5 ARG 366 HB3 0.09 -0.02 0.10 -0.04 1.80 1.92 2dgwA5 ARG 366 HG2 0.09 0.06 -0.09 -0.04 1.67 1.69 2dgwA5 ARG 366 HG3 0.07 0.02 -0.04 -0.04 1.67 1.67 2dgwA5 ARG 366 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.17 2dgwA5 ARG 366 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 2dgwA5 GLU 367 H 0.13 0.79 0.42 -0.55 8.60 9.39 2dgwA5 GLU 367 HA 0.07 0.11 0.91 -0.75 4.29 4.62 2dgwA5 GLU 367 HB2 0.08 0.11 -0.09 -0.04 2.09 2.15 2dgwA5 GLU 367 HB3 -0.01 -0.10 -0.14 -0.04 1.99 1.70 2dgwA5 GLU 367 HG2 0.21 0.00 -0.25 -0.04 2.34 2.27 2dgwA5 GLU 367 HG3 0.10 0.01 -0.13 -0.04 2.34 2.28 2dgwA5 LYS 368 H 0.02 0.16 0.20 -0.55 8.42 8.24 2dgwA5 LYS 368 HA -0.01 0.27 0.85 -0.75 4.32 4.68 2dgwA5 LYS 368 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 2dgwA5 LYS 368 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.88 2dgwA5 LYS 368 HG2 -0.02 0.02 -0.12 -0.04 1.46 1.30 2dgwA5 LYS 368 HG3 -0.03 0.00 0.14 -0.04 1.46 1.53 2dgwA5 LYS 368 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2dgwA5 LYS 368 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 2dgwA5 LYS 368 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.93 2dgwA5 LYS 368 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2dgwA5 SER 369 H -0.02 0.04 0.11 -0.55 8.46 8.04 2dgwA5 SER 369 HA -0.05 0.15 0.58 -0.75 4.49 4.42 2dgwA5 SER 369 HB2 -0.05 0.06 0.13 -0.04 3.95 4.04 2dgwA5 SER 369 HB3 -0.03 0.01 0.11 -0.04 3.93 3.97 2dgwA5 GLY 370 H -0.06 -0.07 -0.90 -0.55 8.43 6.86 2dgwA5 GLY 370 HA2 -0.11 -0.02 0.10 -0.51 4.01 3.47 2dgwA5 GLY 370 HA3 -0.11 0.10 0.18 -0.51 4.01 3.67 2dgwA5 PRO 371 HA -0.96 0.01 0.36 -0.51 4.44 3.34 2dgwA5 PRO 371 HB2 -0.23 0.07 -0.09 -0.04 2.28 1.99 2dgwA5 PRO 371 HB3 -0.59 -0.00 0.00 -0.04 2.02 1.40 2dgwA5 PRO 371 HG2 -0.13 0.05 0.06 -0.04 2.03 1.97 2dgwA5 PRO 371 HG3 -0.13 0.01 0.00 -0.04 2.03 1.88 2dgwA5 PRO 371 HD2 -0.13 0.11 0.11 -0.04 3.68 3.73 2dgwA5 PRO 371 HD3 -0.19 0.06 0.06 -0.04 3.65 3.54 2dgwA5 SER 372 H -0.27 0.10 0.13 -0.55 8.46 7.88 2dgwA5 SER 372 HA -0.09 0.06 0.39 -0.75 4.49 4.10 2dgwA5 SER 372 HB2 -0.04 0.06 -0.03 -0.04 3.95 3.90 2dgwA5 SER 372 HB3 -0.06 0.03 0.08 -0.04 3.93 3.94 2dgwA5 SER 373 H -0.05 0.13 0.19 -0.55 8.46 8.19 2dgwA5 SER 373 HA -0.02 0.08 0.62 -0.75 4.49 4.41 2dgwA5 SER 373 HB2 -0.04 0.06 0.08 -0.04 3.95 4.02 2dgwA5 SER 373 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.88 2dgwA5 GLY 374 H -0.00 0.13 0.04 -0.55 8.43 8.05 2dgwA5 GLY 374 HA2 -0.01 0.11 0.23 -0.51 4.01 3.82 2dgwA5 GLY 374 HA3 -0.01 0.11 0.14 -0.51 4.01 3.74