============================================================================= 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 -4.387 13.019 -1.837 -99.200 -91.000 PHE 20 1.000 -11.468 -16.756 -0.319 -99.200 -91.000 PHE 30 1.000 -0.353 -3.121 4.327 -99.200 -91.000 HIS 46 0.900 -22.756 -12.219 -9.251 -99.200 -91.000 TYR 52 0.840 -5.318 -6.183 -8.421 -99.200 -91.000 PHE 54 1.000 -8.462 0.256 -6.545 -99.200 -91.000 PHE 57 1.000 -4.750 6.189 3.872 -99.200 -91.000 TYR 73 0.840 6.970 -11.061 4.023 -99.200 -91.000 TYR 78 0.840 2.644 -11.085 -3.070 -99.200 -91.000 PHE 82 1.000 1.450 -2.324 -6.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgwA16 GLY 284 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 2dgwA16 GLY 284 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2dgwA16 SER 285 H -0.00 0.18 0.02 -0.55 8.46 8.11 2dgwA16 SER 285 HA -0.00 0.18 0.93 -0.75 4.49 4.84 2dgwA16 SER 285 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.89 2dgwA16 SER 285 HB3 -0.00 0.04 -0.09 -0.04 3.93 3.84 2dgwA16 SER 286 H -0.00 0.25 0.07 -0.55 8.46 8.23 2dgwA16 SER 286 HA -0.00 0.13 0.93 -0.75 4.49 4.79 2dgwA16 SER 286 HB2 -0.00 0.00 -0.00 -0.04 3.95 3.91 2dgwA16 SER 286 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.85 2dgwA16 GLY 287 H -0.01 0.15 0.02 -0.55 8.43 8.05 2dgwA16 GLY 287 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 2dgwA16 GLY 287 HA3 -0.01 0.11 0.43 -0.51 4.01 4.03 2dgwA16 SER 288 H -0.01 0.16 0.03 -0.55 8.46 8.09 2dgwA16 SER 288 HA -0.01 0.01 0.27 -0.75 4.49 4.01 2dgwA16 SER 288 HB2 -0.01 -0.00 0.14 -0.04 3.95 4.03 2dgwA16 SER 288 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 2dgwA16 SER 289 H -0.02 0.06 -0.47 -0.55 8.46 7.48 2dgwA16 SER 289 HA -0.03 0.03 0.55 -0.75 4.49 4.28 2dgwA16 SER 289 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.89 2dgwA16 SER 289 HB3 -0.02 0.17 -0.18 -0.04 3.93 3.86 2dgwA16 GLY 290 H -0.04 0.13 -0.06 -0.55 8.43 7.91 2dgwA16 GLY 290 HA2 -0.02 0.20 0.67 -0.51 4.01 4.35 2dgwA16 GLY 290 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 2dgwA16 THR 291 H -0.05 0.20 0.10 -0.55 8.28 7.98 2dgwA16 THR 291 HA -0.04 0.21 0.99 -0.75 4.39 4.79 2dgwA16 THR 291 HB -0.03 0.04 0.00 -0.04 4.32 4.29 2dgwA16 THR 291 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.00 2dgwA16 THR 292 H -0.05 0.20 0.12 -0.55 8.28 8.00 2dgwA16 THR 292 HA -0.06 0.16 0.32 -0.75 4.39 4.05 2dgwA16 THR 292 HB -0.03 0.03 0.18 -0.04 4.32 4.46 2dgwA16 THR 292 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 2dgwA16 CYS 293 H -0.11 -0.03 -0.44 -0.55 8.50 7.37 2dgwA16 CYS 293 HA -0.29 0.01 0.30 -0.75 4.58 3.85 2dgwA16 CYS 293 HB2 -0.08 0.05 -0.02 -0.04 2.97 2.88 2dgwA16 CYS 293 HB3 -0.07 0.04 -0.13 -0.04 2.97 2.77 2dgwA16 HIS 294 H -0.37 0.09 0.18 -0.55 8.41 7.77 2dgwA16 HIS 294 HA 0.03 0.20 0.66 -0.75 4.63 4.76 2dgwA16 HIS 294 HB2 0.08 -0.08 0.08 -0.04 3.26 3.30 2dgwA16 HIS 294 HB3 0.03 -0.02 0.03 -0.04 3.20 3.20 2dgwA16 HIS 294 HD2 0.01 0.05 -0.01 -0.04 6.97 6.97 2dgwA16 HIS 294 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.65 2dgwA16 THR 295 H 0.11 0.39 0.23 -0.55 8.28 8.46 2dgwA16 THR 295 HA 0.18 0.24 0.99 -0.75 4.39 5.05 2dgwA16 THR 295 HB -0.03 0.01 0.06 -0.04 4.32 4.31 2dgwA16 THR 295 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 2dgwA16 VAL 296 H 0.25 0.71 0.40 -0.55 8.24 9.05 2dgwA16 VAL 296 HA 0.19 0.17 1.11 -0.75 4.13 4.84 2dgwA16 VAL 296 HB 0.16 0.02 -0.01 -0.04 2.12 2.24 2dgwA16 VAL 296 HG13 0.09 0.01 -0.15 -0.04 0.97 0.88 2dgwA16 VAL 296 HG23 0.32 0.06 0.00 -0.04 0.95 1.30 2dgwA16 LYS 297 H 0.22 0.58 0.41 -0.55 8.42 9.08 2dgwA16 LYS 297 HA 0.21 0.24 1.06 -0.75 4.32 5.07 2dgwA16 LYS 297 HB2 0.43 -0.02 -0.02 -0.04 1.87 2.22 2dgwA16 LYS 297 HB3 0.40 -0.01 0.10 -0.04 1.79 2.24 2dgwA16 LYS 297 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 2dgwA16 LYS 297 HG3 -0.32 -0.04 -0.04 -0.04 1.46 1.01 2dgwA16 LYS 297 HD2 0.29 0.02 -0.14 -0.04 1.69 1.83 2dgwA16 LYS 297 HD3 -0.47 -0.01 -0.07 -0.04 1.68 1.09 2dgwA16 LYS 297 HE2 -0.17 0.00 -0.06 -0.04 2.99 2.72 2dgwA16 LYS 297 HE3 0.27 -0.01 -0.07 -0.04 2.99 3.14 2dgwA16 LEU 298 H 0.03 0.30 0.32 -0.55 8.37 8.47 2dgwA16 LEU 298 HA -0.09 0.35 1.04 -0.75 4.35 4.90 2dgwA16 LEU 298 HB2 -0.06 -0.03 0.13 -0.04 1.64 1.64 2dgwA16 LEU 298 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.31 2dgwA16 LEU 298 HG 0.07 0.07 -0.15 -0.04 1.64 1.59 2dgwA16 LEU 298 HD13 0.14 -0.05 -0.25 -0.04 0.93 0.73 2dgwA16 LEU 298 HD23 -0.21 -0.00 -0.12 -0.04 0.89 0.52 2dgwA16 ARG 299 H -0.13 0.24 0.30 -0.55 8.46 8.31 2dgwA16 ARG 299 HA -0.10 0.15 0.83 -0.75 4.34 4.47 2dgwA16 ARG 299 HB2 0.41 0.04 -0.10 -0.04 1.90 2.21 2dgwA16 ARG 299 HB3 0.34 0.05 0.05 -0.04 1.80 2.20 2dgwA16 ARG 299 HG2 0.29 -0.02 -0.09 -0.04 1.67 1.82 2dgwA16 ARG 299 HG3 0.06 0.04 -0.33 -0.04 1.67 1.40 2dgwA16 ARG 299 HD2 -0.28 0.06 0.12 -0.04 3.22 3.07 2dgwA16 ARG 299 HD3 -0.32 -0.02 -0.02 -0.04 3.22 2.82 2dgwA16 GLY 300 H -0.28 0.26 0.14 -0.55 8.43 8.01 2dgwA16 GLY 300 HA2 -1.09 -0.05 0.27 -0.51 4.01 2.64 2dgwA16 GLY 300 HA3 -1.06 0.21 0.68 -0.51 4.01 3.33 2dgwA16 ALA 301 H -0.31 -0.10 -0.10 -0.55 8.40 7.34 2dgwA16 ALA 301 HA -0.23 0.15 0.30 -0.75 4.34 3.80 2dgwA16 ALA 301 HB3 -0.20 -0.03 -0.07 -0.04 1.41 1.08 2dgwA16 PRO 302 HA -0.04 0.15 0.36 -0.51 4.44 4.40 2dgwA16 PRO 302 HB2 0.00 -0.23 0.11 -0.04 2.28 2.12 2dgwA16 PRO 302 HB3 -0.02 0.15 -0.01 -0.04 2.02 2.10 2dgwA16 PRO 302 HG2 -0.06 -0.11 -0.15 -0.04 2.03 1.66 2dgwA16 PRO 302 HG3 -0.04 0.14 -0.06 -0.04 2.03 2.03 2dgwA16 PRO 302 HD2 -0.12 -0.01 0.07 -0.04 3.68 3.58 2dgwA16 PRO 302 HD3 -0.11 0.30 0.12 -0.04 3.65 3.92 2dgwA16 PHE 303 H 0.12 0.18 0.14 -0.55 8.34 8.22 2dgwA16 PHE 303 HA -0.06 0.24 0.65 -0.75 4.62 4.69 2dgwA16 PHE 303 HB2 -0.05 0.03 0.10 -0.04 3.15 3.19 2dgwA16 PHE 303 HB3 -0.04 -0.02 0.10 -0.04 3.06 3.06 2dgwA16 PHE 303 HD2 -0.03 0.05 0.03 -0.04 7.28 7.28 2dgwA16 PHE 303 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 2dgwA16 PHE 303 HZ -0.02 -0.05 0.05 -0.04 7.32 7.26 2dgwA16 ASN 304 H -0.02 0.04 -0.29 -0.55 8.53 7.71 2dgwA16 ASN 304 HA -0.24 0.25 0.82 -0.75 4.76 4.83 2dgwA16 ASN 304 HB2 0.01 -0.02 0.01 -0.04 2.88 2.84 2dgwA16 ASN 304 HB3 -0.03 0.03 0.09 -0.04 2.79 2.84 2dgwA16 ASN 304 HD21 -0.00 0.02 0.05 -0.04 7.03 7.05 2dgwA16 ASN 304 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.71 2dgwA16 VAL 305 H -0.16 0.23 -0.54 -0.55 8.24 7.22 2dgwA16 VAL 305 HA -0.08 0.10 0.71 -0.75 4.13 4.11 2dgwA16 VAL 305 HB -0.10 0.01 -0.13 -0.04 2.12 1.86 2dgwA16 VAL 305 HG13 -0.12 0.04 -0.27 -0.04 0.97 0.58 2dgwA16 VAL 305 HG23 -0.09 -0.03 -0.11 -0.04 0.95 0.67 2dgwA16 THR 306 H -0.06 0.13 0.14 -0.55 8.28 7.94 2dgwA16 THR 306 HA -0.07 0.28 0.80 -0.75 4.39 4.64 2dgwA16 THR 306 HB -0.04 -0.07 0.08 -0.04 4.32 4.25 2dgwA16 THR 306 HG23 -0.07 0.05 -0.21 -0.04 1.22 0.94 2dgwA16 GLU 307 H -0.03 0.25 0.11 -0.55 8.60 8.37 2dgwA16 GLU 307 HA -0.01 0.09 0.29 -0.75 4.29 3.90 2dgwA16 GLU 307 HB2 -0.02 -0.03 0.15 -0.04 2.09 2.14 2dgwA16 GLU 307 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.98 2dgwA16 GLU 307 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 2dgwA16 GLU 307 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 2dgwA16 LYS 308 H -0.01 0.08 -0.28 -0.55 8.42 7.65 2dgwA16 LYS 308 HA 0.00 0.09 0.34 -0.75 4.32 4.00 2dgwA16 LYS 308 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 2dgwA16 LYS 308 HB3 -0.01 -0.07 0.06 -0.04 1.79 1.72 2dgwA16 LYS 308 HG2 0.01 0.02 -0.30 -0.04 1.46 1.14 2dgwA16 LYS 308 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 2dgwA16 LYS 308 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2dgwA16 LYS 308 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 2dgwA16 LYS 308 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2dgwA16 LYS 308 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2dgwA16 ASN 309 H -0.01 0.09 -0.14 -0.55 8.53 7.93 2dgwA16 ASN 309 HA 0.03 0.03 0.33 -0.75 4.76 4.39 2dgwA16 ASN 309 HB2 -0.03 0.09 0.10 -0.04 2.88 2.99 2dgwA16 ASN 309 HB3 -0.01 0.02 -0.02 -0.04 2.79 2.73 2dgwA16 ASN 309 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2dgwA16 ASN 309 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 2dgwA16 VAL 310 H 0.01 0.34 -0.38 -0.55 8.24 7.66 2dgwA16 VAL 310 HA 0.11 0.02 0.29 -0.75 4.13 3.80 2dgwA16 VAL 310 HB 0.04 0.18 0.08 -0.04 2.12 2.37 2dgwA16 VAL 310 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.90 2dgwA16 VAL 310 HG23 -0.03 -0.00 -0.15 -0.04 0.95 0.72 2dgwA16 MET 311 H 0.05 0.48 -0.09 -0.55 8.47 8.36 2dgwA16 MET 311 HA 0.06 0.03 0.37 -0.75 4.52 4.21 2dgwA16 MET 311 HB2 0.02 0.14 0.23 -0.04 2.15 2.50 2dgwA16 MET 311 HB3 0.02 0.01 -0.03 -0.04 2.03 1.99 2dgwA16 MET 311 HG2 0.00 -0.05 -0.04 -0.04 2.63 2.51 2dgwA16 MET 311 HG3 -0.00 -0.06 -0.04 -0.04 2.56 2.42 2dgwA16 MET 311 HE3 -0.05 0.00 -0.12 -0.04 2.10 1.90 2dgwA16 GLU 312 H 0.06 0.47 -0.07 -0.55 8.60 8.51 2dgwA16 GLU 312 HA 0.04 0.04 0.40 -0.75 4.29 4.02 2dgwA16 GLU 312 HB2 0.06 0.03 0.09 -0.04 2.09 2.22 2dgwA16 GLU 312 HB3 0.05 0.01 -0.03 -0.04 1.99 1.98 2dgwA16 GLU 312 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 2dgwA16 GLU 312 HG3 0.03 -0.06 -0.02 -0.04 2.34 2.24 2dgwA16 PHE 313 H 0.20 0.38 -0.41 -0.55 8.34 7.95 2dgwA16 PHE 313 HA 0.02 0.02 0.43 -0.75 4.62 4.33 2dgwA16 PHE 313 HB2 0.00 -0.12 -0.02 -0.04 3.15 2.97 2dgwA16 PHE 313 HB3 0.01 0.07 0.13 -0.04 3.06 3.22 2dgwA16 PHE 313 HD2 0.02 0.01 -0.10 -0.04 7.28 7.16 2dgwA16 PHE 313 HE2 -0.00 -0.07 -0.15 -0.04 7.38 7.12 2dgwA16 PHE 313 HZ -0.04 0.11 -0.04 -0.04 7.32 7.31 2dgwA16 LEU 314 H 0.08 0.34 -0.24 -0.55 8.37 8.00 2dgwA16 LEU 314 HA -0.37 0.12 0.66 -0.75 4.35 4.01 2dgwA16 LEU 314 HB2 0.12 0.08 0.03 -0.04 1.64 1.83 2dgwA16 LEU 314 HB3 0.17 -0.14 -0.07 -0.04 1.64 1.55 2dgwA16 LEU 314 HG 0.35 0.09 -0.07 -0.04 1.64 1.96 2dgwA16 LEU 314 HD13 0.30 -0.05 -0.15 -0.04 0.93 0.99 2dgwA16 LEU 314 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2dgwA16 ALA 315 H -0.00 0.27 -0.20 -0.55 8.40 7.93 2dgwA16 ALA 315 HA 0.02 0.12 0.06 -0.75 4.34 3.79 2dgwA16 ALA 315 HB3 0.01 0.04 0.07 -0.04 1.41 1.48 2dgwA16 PRO 316 HA 0.00 0.06 0.33 -0.51 4.44 4.32 2dgwA16 PRO 316 HB2 0.00 -0.02 0.01 -0.04 2.28 2.24 2dgwA16 PRO 316 HB3 -0.00 0.00 0.10 -0.04 2.02 2.09 2dgwA16 PRO 316 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 2dgwA16 PRO 316 HG3 -0.01 -0.00 0.07 -0.04 2.03 2.05 2dgwA16 PRO 316 HD2 -0.03 0.14 0.32 -0.04 3.68 4.06 2dgwA16 PRO 316 HD3 -0.02 0.06 0.19 -0.04 3.65 3.85 2dgwA16 LEU 317 H 0.00 0.33 -0.15 -0.55 8.37 8.00 2dgwA16 LEU 317 HA 0.07 -0.07 0.27 -0.75 4.35 3.86 2dgwA16 LEU 317 HB2 0.11 0.24 -0.20 -0.04 1.64 1.75 2dgwA16 LEU 317 HB3 0.23 -0.17 -0.07 -0.04 1.64 1.58 2dgwA16 LEU 317 HG -0.03 0.03 -0.03 -0.04 1.64 1.57 2dgwA16 LEU 317 HD13 -0.14 0.03 -0.15 -0.04 0.93 0.63 2dgwA16 LEU 317 HD23 -0.05 -0.06 -0.01 -0.04 0.89 0.72 2dgwA16 LYS 318 H 0.21 0.03 0.04 -0.55 8.42 8.15 2dgwA16 LYS 318 HA 0.03 0.20 0.74 -0.75 4.32 4.54 2dgwA16 LYS 318 HB2 0.03 0.14 -0.08 -0.04 1.87 1.92 2dgwA16 LYS 318 HB3 0.05 -0.12 0.14 -0.04 1.79 1.81 2dgwA16 LYS 318 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2dgwA16 LYS 318 HG3 -0.02 0.05 -0.04 -0.04 1.46 1.41 2dgwA16 LYS 318 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2dgwA16 LYS 318 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 2dgwA16 LYS 318 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2dgwA16 LYS 318 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2dgwA16 PRO 319 HA -1.20 -0.04 0.51 -0.51 4.44 3.20 2dgwA16 PRO 319 HB2 -0.54 -0.09 0.11 -0.04 2.28 1.72 2dgwA16 PRO 319 HB3 -1.76 0.02 0.02 -0.04 2.02 0.26 2dgwA16 PRO 319 HG2 -0.20 -0.01 -0.17 -0.04 2.03 1.61 2dgwA16 PRO 319 HG3 -0.22 0.05 -0.10 -0.04 2.03 1.72 2dgwA16 PRO 319 HD2 -0.08 0.13 0.09 -0.04 3.68 3.79 2dgwA16 PRO 319 HD3 -0.04 0.17 -0.12 -0.04 3.65 3.61 2dgwA16 VAL 320 H -0.33 0.58 0.12 -0.55 8.24 8.06 2dgwA16 VAL 320 HA -0.08 0.22 0.81 -0.75 4.13 4.33 2dgwA16 VAL 320 HB -0.05 -0.04 -0.11 -0.04 2.12 1.88 2dgwA16 VAL 320 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 2dgwA16 VAL 320 HG23 -0.00 0.00 -0.36 -0.04 0.95 0.55 2dgwA16 ALA 321 H -0.13 0.12 0.15 -0.55 8.40 8.00 2dgwA16 ALA 321 HA -0.05 0.14 0.56 -0.75 4.34 4.24 2dgwA16 ALA 321 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.33 2dgwA16 ILE 322 H -0.02 0.20 0.08 -0.55 8.25 7.96 2dgwA16 ILE 322 HA 0.02 0.24 1.06 -0.75 4.18 4.74 2dgwA16 ILE 322 HB -0.01 -0.05 0.17 -0.04 1.89 1.96 2dgwA16 ILE 322 HG12 -0.01 0.07 -0.11 -0.04 1.49 1.39 2dgwA16 ILE 322 HG13 -0.05 -0.09 -0.24 -0.04 1.21 0.79 2dgwA16 ILE 322 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.67 2dgwA16 ILE 322 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2dgwA16 ARG 323 H 0.09 0.59 0.20 -0.55 8.46 8.78 2dgwA16 ARG 323 HA 0.05 0.12 0.87 -0.75 4.34 4.62 2dgwA16 ARG 323 HB2 0.15 -0.00 0.11 -0.04 1.90 2.11 2dgwA16 ARG 323 HB3 0.13 0.02 -0.05 -0.04 1.80 1.86 2dgwA16 ARG 323 HG2 0.04 0.04 -0.05 -0.04 1.67 1.66 2dgwA16 ARG 323 HG3 0.04 -0.07 -0.28 -0.04 1.67 1.32 2dgwA16 ARG 323 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2dgwA16 ARG 323 HD3 0.04 0.00 -0.05 -0.04 3.22 3.18 2dgwA16 ILE 324 H 0.03 0.20 0.10 -0.55 8.25 8.03 2dgwA16 ILE 324 HA -0.00 -0.03 0.62 -0.75 4.18 4.01 2dgwA16 ILE 324 HB 0.00 -0.02 0.11 -0.04 1.89 1.94 2dgwA16 ILE 324 HG12 -0.03 0.04 -0.08 -0.04 1.49 1.38 2dgwA16 ILE 324 HG13 -0.01 -0.03 -0.10 -0.04 1.21 1.03 2dgwA16 ILE 324 HG23 -0.02 0.05 -0.20 -0.04 0.93 0.72 2dgwA16 ILE 324 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.74 2dgwA16 VAL 325 H -0.06 0.15 0.20 -0.55 8.24 7.98 2dgwA16 VAL 325 HA 0.08 -0.04 0.38 -0.75 4.13 3.79 2dgwA16 VAL 325 HB 0.01 -0.11 0.16 -0.04 2.12 2.14 2dgwA16 VAL 325 HG13 0.11 0.09 -0.04 -0.04 0.97 1.09 2dgwA16 VAL 325 HG23 -0.56 -0.03 -0.11 -0.04 0.95 0.21 2dgwA16 ARG 326 H 0.07 0.03 0.17 -0.55 8.46 8.18 2dgwA16 ARG 326 HA 0.04 0.16 0.51 -0.75 4.34 4.30 2dgwA16 ARG 326 HB2 0.05 0.03 -0.06 -0.04 1.90 1.88 2dgwA16 ARG 326 HB3 0.05 -0.18 -0.10 -0.04 1.80 1.52 2dgwA16 ARG 326 HG2 0.04 0.02 -0.06 -0.04 1.67 1.62 2dgwA16 ARG 326 HG3 0.05 0.01 0.06 -0.04 1.67 1.75 2dgwA16 ARG 326 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 2dgwA16 ARG 326 HD3 0.03 0.03 0.11 -0.04 3.22 3.35 2dgwA16 ASN 327 H 0.05 -0.09 -0.00 -0.55 8.53 7.94 2dgwA16 ASN 327 HA 0.05 0.24 0.87 -0.75 4.76 5.17 2dgwA16 ASN 327 HB2 0.04 0.23 -0.10 -0.04 2.88 3.01 2dgwA16 ASN 327 HB3 0.05 -0.23 0.14 -0.04 2.79 2.71 2dgwA16 ASN 327 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.93 2dgwA16 ASN 327 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.67 2dgwA16 ALA 328 H 0.07 -0.06 0.14 -0.55 8.40 8.00 2dgwA16 ALA 328 HA 0.05 0.30 0.96 -0.75 4.34 4.90 2dgwA16 ALA 328 HB3 0.13 0.00 0.08 -0.04 1.41 1.58 2dgwA16 HIS 329 H 0.18 -0.08 0.18 -0.55 8.41 8.14 2dgwA16 HIS 329 HA 0.02 0.31 0.96 -0.75 4.63 5.17 2dgwA16 HIS 329 HB2 0.02 -0.11 0.19 -0.04 3.26 3.32 2dgwA16 HIS 329 HB3 0.01 0.08 0.03 -0.04 3.20 3.28 2dgwA16 HIS 329 HD2 0.01 -0.08 -0.20 -0.04 6.97 6.65 2dgwA16 HIS 329 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 2dgwA16 GLY 330 H 0.14 -0.01 0.19 -0.55 8.43 8.20 2dgwA16 GLY 330 HA2 0.05 0.13 0.41 -0.51 4.01 4.10 2dgwA16 GLY 330 HA3 0.06 0.10 0.37 -0.51 4.01 4.04 2dgwA16 ASN 331 H 0.07 -0.13 0.20 -0.55 8.53 8.13 2dgwA16 ASN 331 HA 0.04 0.16 0.75 -0.75 4.76 4.97 2dgwA16 ASN 331 HB2 0.12 0.16 -0.05 -0.04 2.88 3.07 2dgwA16 ASN 331 HB3 0.07 0.03 0.09 -0.04 2.79 2.94 2dgwA16 ASN 331 HD21 0.08 0.15 -0.09 -0.04 7.03 7.13 2dgwA16 ASN 331 HD22 0.05 -0.05 0.03 -0.04 7.74 7.73 2dgwA16 LYS 332 H -0.00 0.12 0.16 -0.55 8.42 8.15 2dgwA16 LYS 332 HA -0.02 0.06 0.35 -0.75 4.32 3.96 2dgwA16 LYS 332 HB2 -0.11 -0.04 0.18 -0.04 1.87 1.86 2dgwA16 LYS 332 HB3 -0.23 0.05 0.20 -0.04 1.79 1.77 2dgwA16 LYS 332 HG2 -0.07 -0.04 -0.04 -0.04 1.46 1.28 2dgwA16 LYS 332 HG3 -0.13 0.07 0.01 -0.04 1.46 1.37 2dgwA16 LYS 332 HD2 -0.16 0.02 -0.13 -0.04 1.69 1.38 2dgwA16 LYS 332 HD3 -0.07 0.03 -0.51 -0.04 1.68 1.09 2dgwA16 LYS 332 HE2 -0.07 0.01 -0.20 -0.04 2.99 2.69 2dgwA16 LYS 332 HE3 -0.09 -0.08 -0.24 -0.04 2.99 2.53 2dgwA16 THR 333 H 0.01 0.33 0.20 -0.55 8.28 8.27 2dgwA16 THR 333 HA 0.02 0.03 0.42 -0.75 4.39 4.11 2dgwA16 THR 333 HB 0.13 0.15 -0.05 -0.04 4.32 4.51 2dgwA16 THR 333 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 2dgwA16 GLY 334 H -0.11 0.18 0.07 -0.55 8.43 8.02 2dgwA16 GLY 334 HA2 -0.34 -0.02 0.33 -0.51 4.01 3.47 2dgwA16 GLY 334 HA3 -0.10 0.23 0.99 -0.51 4.01 4.62 2dgwA16 TYR 335 H 0.06 0.25 0.15 -0.55 8.29 8.19 2dgwA16 TYR 335 HA -0.12 0.31 1.03 -0.75 4.56 5.03 2dgwA16 TYR 335 HB2 -0.38 -0.06 0.04 -0.04 3.06 2.62 2dgwA16 TYR 335 HB3 -0.19 0.07 0.20 -0.04 2.98 3.02 2dgwA16 TYR 335 HD2 -0.02 0.05 -0.03 -0.04 7.15 7.10 2dgwA16 TYR 335 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2dgwA16 ILE 336 H -0.05 0.34 0.27 -0.55 8.25 8.26 2dgwA16 ILE 336 HA -0.08 -0.03 0.93 -0.75 4.18 4.24 2dgwA16 ILE 336 HB -0.05 -0.04 0.05 -0.04 1.89 1.82 2dgwA16 ILE 336 HG12 -0.06 0.03 -0.16 -0.04 1.49 1.26 2dgwA16 ILE 336 HG13 -0.08 -0.03 -0.78 -0.04 1.21 0.27 2dgwA16 ILE 336 HG23 0.00 0.03 -0.30 -0.04 0.93 0.61 2dgwA16 ILE 336 HD13 -0.09 -0.01 -0.24 -0.04 0.88 0.50 2dgwA16 PHE 337 H 0.01 0.50 0.30 -0.55 8.34 8.60 2dgwA16 PHE 337 HA 0.08 0.32 0.93 -0.75 4.62 5.19 2dgwA16 PHE 337 HB2 0.04 0.16 0.23 -0.04 3.15 3.54 2dgwA16 PHE 337 HB3 0.04 -0.02 0.01 -0.04 3.06 3.05 2dgwA16 PHE 337 HD2 0.05 0.11 -0.06 -0.04 7.28 7.34 2dgwA16 PHE 337 HE2 0.01 0.00 -0.07 -0.04 7.38 7.27 2dgwA16 PHE 337 HZ -0.07 0.01 -0.06 -0.04 7.32 7.16 2dgwA16 VAL 338 H 0.28 0.64 0.41 -0.55 8.24 9.02 2dgwA16 VAL 338 HA 0.06 0.17 1.10 -0.75 4.13 4.71 2dgwA16 VAL 338 HB 0.25 -0.02 0.06 -0.04 2.12 2.37 2dgwA16 VAL 338 HG13 -0.14 0.03 -0.14 -0.04 0.97 0.68 2dgwA16 VAL 338 HG23 0.11 0.05 -0.30 -0.04 0.95 0.76 2dgwA16 ASP 339 H -0.04 0.52 0.37 -0.55 8.40 8.70 2dgwA16 ASP 339 HA 0.15 0.34 1.06 -0.75 4.63 5.43 2dgwA16 ASP 339 HB2 -0.02 -0.12 0.16 -0.04 2.71 2.68 2dgwA16 ASP 339 HB3 0.03 0.08 0.15 -0.04 2.70 2.93 2dgwA16 PHE 340 H 0.23 0.47 0.29 -0.55 8.34 8.78 2dgwA16 PHE 340 HA 0.04 0.04 0.84 -0.75 4.62 4.78 2dgwA16 PHE 340 HB2 0.07 0.07 -0.06 -0.04 3.15 3.18 2dgwA16 PHE 340 HB3 0.04 -0.07 0.03 -0.04 3.06 3.01 2dgwA16 PHE 340 HD2 0.04 0.00 -0.31 -0.04 7.28 6.97 2dgwA16 PHE 340 HE2 0.03 -0.01 -0.29 -0.04 7.38 7.07 2dgwA16 PHE 340 HZ 0.02 0.09 -0.19 -0.04 7.32 7.20 2dgwA16 SER 341 H 0.21 0.15 0.14 -0.55 8.46 8.41 2dgwA16 SER 341 HA 0.10 0.15 0.64 -0.75 4.49 4.62 2dgwA16 SER 341 HB2 0.09 -0.05 0.21 -0.04 3.95 4.15 2dgwA16 SER 341 HB3 0.06 0.02 0.03 -0.04 3.93 4.00 2dgwA16 ASN 342 H 0.12 0.04 0.14 -0.55 8.53 8.28 2dgwA16 ASN 342 HA 0.08 0.25 0.74 -0.75 4.76 5.08 2dgwA16 ASN 342 HB2 0.02 -0.10 0.09 -0.04 2.88 2.85 2dgwA16 ASN 342 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 2dgwA16 ASN 342 HD21 0.06 -0.06 0.10 -0.04 7.03 7.10 2dgwA16 ASN 342 HD22 0.04 0.10 0.02 -0.04 7.74 7.87 2dgwA16 GLU 343 H -0.05 0.21 0.17 -0.55 8.60 8.39 2dgwA16 GLU 343 HA -0.77 0.16 0.46 -0.75 4.29 3.39 2dgwA16 GLU 343 HB2 -0.43 0.05 0.06 -0.04 2.09 1.73 2dgwA16 GLU 343 HB3 -0.47 0.11 0.11 -0.04 1.99 1.69 2dgwA16 GLU 343 HG2 -0.05 0.09 0.04 -0.04 2.34 2.38 2dgwA16 GLU 343 HG3 -0.08 -0.17 0.16 -0.04 2.34 2.21 2dgwA16 GLU 344 H -0.10 0.04 -0.11 -0.55 8.60 7.89 2dgwA16 GLU 344 HA -0.11 0.13 0.37 -0.75 4.29 3.93 2dgwA16 GLU 344 HB2 -0.05 -0.08 0.08 -0.04 2.09 2.00 2dgwA16 GLU 344 HB3 -0.06 0.09 -0.04 -0.04 1.99 1.94 2dgwA16 GLU 344 HG2 -0.05 -0.06 0.05 -0.04 2.34 2.23 2dgwA16 GLU 344 HG3 -0.03 0.05 0.03 -0.04 2.34 2.35 2dgwA16 GLU 345 H -0.09 0.04 -0.25 -0.55 8.60 7.76 2dgwA16 GLU 345 HA -0.16 0.09 0.28 -0.75 4.29 3.74 2dgwA16 GLU 345 HB2 -0.10 0.07 0.02 -0.04 2.09 2.04 2dgwA16 GLU 345 HB3 -0.23 0.06 -0.08 -0.04 1.99 1.70 2dgwA16 GLU 345 HG2 0.01 -0.11 0.06 -0.04 2.34 2.26 2dgwA16 GLU 345 HG3 0.15 0.03 0.06 -0.04 2.34 2.54 2dgwA16 VAL 346 H -0.31 0.20 -0.41 -0.55 8.24 7.16 2dgwA16 VAL 346 HA -0.61 0.04 0.24 -0.75 4.13 3.04 2dgwA16 VAL 346 HB -0.20 0.15 0.05 -0.04 2.12 2.08 2dgwA16 VAL 346 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 2dgwA16 VAL 346 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.76 2dgwA16 LYS 347 H -0.19 0.39 -0.20 -0.55 8.42 7.88 2dgwA16 LYS 347 HA -0.09 -0.01 0.37 -0.75 4.32 3.84 2dgwA16 LYS 347 HB2 -0.11 0.20 0.21 -0.04 1.87 2.14 2dgwA16 LYS 347 HB3 -0.07 -0.03 -0.00 -0.04 1.79 1.65 2dgwA16 LYS 347 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 2dgwA16 LYS 347 HG3 -0.10 0.01 0.06 -0.04 1.46 1.38 2dgwA16 LYS 347 HD2 -0.08 -0.03 -0.05 -0.04 1.69 1.49 2dgwA16 LYS 347 HD3 -0.10 -0.04 -0.01 -0.04 1.68 1.49 2dgwA16 LYS 347 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 2dgwA16 LYS 347 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2dgwA16 GLN 348 H -0.15 0.46 -0.16 -0.55 8.47 8.07 2dgwA16 GLN 348 HA -0.08 -0.01 0.41 -0.75 4.36 3.91 2dgwA16 GLN 348 HB2 -0.14 0.13 0.11 -0.04 2.15 2.21 2dgwA16 GLN 348 HB3 -0.10 0.02 0.03 -0.04 2.02 1.93 2dgwA16 GLN 348 HG2 -0.06 -0.01 0.02 -0.04 2.40 2.30 2dgwA16 GLN 348 HG3 -0.08 0.01 -0.01 -0.04 2.39 2.26 2dgwA16 GLN 348 HE21 -0.05 -0.02 -0.06 -0.04 6.97 6.81 2dgwA16 GLN 348 HE22 -0.04 -0.02 -0.05 -0.04 7.69 7.55 2dgwA16 ALA 349 H -0.22 0.38 -0.48 -0.55 8.40 7.53 2dgwA16 ALA 349 HA -0.15 0.09 0.39 -0.75 4.34 3.91 2dgwA16 ALA 349 HB3 -0.19 -0.04 0.02 -0.04 1.41 1.16 2dgwA16 LEU 350 H -0.08 0.39 -0.25 -0.55 8.37 7.88 2dgwA16 LEU 350 HA -0.01 -0.01 0.29 -0.75 4.35 3.86 2dgwA16 LEU 350 HB2 -0.03 0.22 0.15 -0.04 1.64 1.94 2dgwA16 LEU 350 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.51 2dgwA16 LEU 350 HG -0.01 0.04 -0.02 -0.04 1.64 1.61 2dgwA16 LEU 350 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2dgwA16 LEU 350 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 2dgwA16 LYS 351 H -0.06 0.22 -0.27 -0.55 8.42 7.76 2dgwA16 LYS 351 HA -0.02 -0.05 0.32 -0.75 4.32 3.82 2dgwA16 LYS 351 HB2 -0.06 0.22 0.14 -0.04 1.87 2.13 2dgwA16 LYS 351 HB3 -0.03 -0.07 0.04 -0.04 1.79 1.68 2dgwA16 LYS 351 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.38 2dgwA16 LYS 351 HG3 -0.06 0.03 0.14 -0.04 1.46 1.54 2dgwA16 LYS 351 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2dgwA16 LYS 351 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 2dgwA16 LYS 351 HE2 -0.04 -0.06 0.01 -0.04 2.99 2.86 2dgwA16 LYS 351 HE3 -0.06 -0.05 0.06 -0.04 2.99 2.91 2dgwA16 CYS 352 H -0.09 0.28 -0.32 -0.55 8.50 7.82 2dgwA16 CYS 352 HA -0.05 -0.01 0.48 -0.75 4.58 4.24 2dgwA16 CYS 352 HB2 -0.29 0.09 0.21 -0.04 2.97 2.93 2dgwA16 CYS 352 HB3 -0.46 -0.05 0.13 -0.04 2.97 2.55 2dgwA16 ASN 353 H 0.03 0.35 0.38 -0.55 8.53 8.74 2dgwA16 ASN 353 HA 0.09 0.09 0.90 -0.75 4.76 5.09 2dgwA16 ASN 353 HB2 0.01 -0.20 0.25 -0.04 2.88 2.91 2dgwA16 ASN 353 HB3 0.01 0.31 -0.03 -0.04 2.79 3.04 2dgwA16 ASN 353 HD21 0.02 0.60 0.25 -0.04 7.03 7.85 2dgwA16 ASN 353 HD22 0.03 -0.13 0.05 -0.04 7.74 7.65 2dgwA16 ARG 354 H 0.03 0.14 0.24 -0.55 8.46 8.32 2dgwA16 ARG 354 HA -0.01 0.10 0.50 -0.75 4.34 4.18 2dgwA16 ARG 354 HB2 0.08 -0.02 0.26 -0.04 1.90 2.18 2dgwA16 ARG 354 HB3 0.04 -0.03 0.16 -0.04 1.80 1.93 2dgwA16 ARG 354 HG2 0.06 -0.05 -0.04 -0.04 1.67 1.61 2dgwA16 ARG 354 HG3 0.06 -0.10 -0.80 -0.04 1.67 0.79 2dgwA16 ARG 354 HD2 0.14 0.31 -0.14 -0.04 3.22 3.49 2dgwA16 ARG 354 HD3 0.18 -0.08 0.13 -0.04 3.22 3.41 2dgwA16 GLU 355 H 0.08 -0.07 -0.65 -0.55 8.60 7.42 2dgwA16 GLU 355 HA 0.29 0.17 0.63 -0.75 4.29 4.63 2dgwA16 GLU 355 HB2 0.31 -0.08 -0.16 -0.04 2.09 2.12 2dgwA16 GLU 355 HB3 0.27 -0.07 0.03 -0.04 1.99 2.17 2dgwA16 GLU 355 HG2 0.23 -0.06 -0.44 -0.04 2.34 2.02 2dgwA16 GLU 355 HG3 0.25 0.06 -0.15 -0.04 2.34 2.46 2dgwA16 TYR 356 H 0.33 0.19 0.06 -0.55 8.29 8.33 2dgwA16 TYR 356 HA 0.03 0.40 0.93 -0.75 4.56 5.18 2dgwA16 TYR 356 HB2 0.04 -0.04 0.12 -0.04 3.06 3.14 2dgwA16 TYR 356 HB3 0.03 -0.04 -0.05 -0.04 2.98 2.88 2dgwA16 TYR 356 HD2 0.05 -0.10 -0.19 -0.04 7.15 6.87 2dgwA16 TYR 356 HE2 0.05 0.11 0.01 -0.04 6.85 6.97 2dgwA16 MET 357 H -0.01 0.54 0.11 -0.55 8.47 8.55 2dgwA16 MET 357 HA 0.06 0.16 0.85 -0.75 4.52 4.83 2dgwA16 MET 357 HB2 0.03 -0.02 0.01 -0.04 2.15 2.12 2dgwA16 MET 357 HB3 0.08 0.08 -0.23 -0.04 2.03 1.92 2dgwA16 MET 357 HG2 -0.21 0.04 -0.18 -0.04 2.63 2.23 2dgwA16 MET 357 HG3 -0.12 -0.02 -0.23 -0.04 2.56 2.14 2dgwA16 MET 357 HE3 -0.72 0.01 -0.18 -0.04 2.10 1.17 2dgwA16 GLY 358 H 0.01 0.22 0.11 -0.55 8.43 8.23 2dgwA16 GLY 358 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2dgwA16 GLY 358 HA3 -0.04 0.09 0.41 -0.51 4.01 3.97 2dgwA16 GLY 359 H 0.03 -0.02 -0.88 -0.55 8.43 7.01 2dgwA16 GLY 359 HA2 0.05 0.01 0.17 -0.51 4.01 3.73 2dgwA16 GLY 359 HA3 0.02 0.17 0.79 -0.51 4.01 4.48 2dgwA16 ARG 360 H -0.00 0.19 -0.06 -0.55 8.46 8.04 2dgwA16 ARG 360 HA 0.03 0.10 0.66 -0.75 4.34 4.38 2dgwA16 ARG 360 HB2 -0.11 -0.07 -0.08 -0.04 1.90 1.60 2dgwA16 ARG 360 HB3 -0.21 0.30 0.16 -0.04 1.80 2.01 2dgwA16 ARG 360 HG2 -0.00 0.25 -0.17 -0.04 1.67 1.70 2dgwA16 ARG 360 HG3 -0.05 -0.12 -0.11 -0.04 1.67 1.35 2dgwA16 ARG 360 HD2 -0.05 0.06 0.04 -0.04 3.22 3.24 2dgwA16 ARG 360 HD3 0.05 -0.05 0.14 -0.04 3.22 3.32 2dgwA16 TYR 361 H -0.02 0.09 0.16 -0.55 8.29 7.96 2dgwA16 TYR 361 HA -0.47 0.30 0.68 -0.75 4.56 4.32 2dgwA16 TYR 361 HB2 -0.30 0.03 0.17 -0.04 3.06 2.92 2dgwA16 TYR 361 HB3 -0.20 -0.05 0.12 -0.04 2.98 2.80 2dgwA16 TYR 361 HD2 -0.09 0.05 -0.06 -0.04 7.15 7.01 2dgwA16 TYR 361 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 2dgwA16 ILE 362 H -0.01 0.28 0.24 -0.55 8.25 8.20 2dgwA16 ILE 362 HA -0.30 0.19 0.75 -0.75 4.18 4.07 2dgwA16 ILE 362 HB -0.09 -0.10 -0.12 -0.04 1.89 1.53 2dgwA16 ILE 362 HG12 -0.20 0.05 -0.79 -0.04 1.49 0.51 2dgwA16 ILE 362 HG13 -0.34 -0.03 -0.33 -0.04 1.21 0.47 2dgwA16 ILE 362 HG23 -0.54 -0.02 -0.11 -0.04 0.93 0.21 2dgwA16 ILE 362 HD13 -0.35 -0.00 -0.30 -0.04 0.88 0.18 2dgwA16 GLU 363 H -0.17 0.08 0.27 -0.55 8.60 8.23 2dgwA16 GLU 363 HA -0.14 0.02 0.90 -0.75 4.29 4.32 2dgwA16 GLU 363 HB2 0.09 -0.05 0.14 -0.04 2.09 2.23 2dgwA16 GLU 363 HB3 -0.16 0.03 0.04 -0.04 1.99 1.87 2dgwA16 GLU 363 HG2 0.35 0.01 -0.71 -0.04 2.34 1.95 2dgwA16 GLU 363 HG3 0.36 -0.05 -0.10 -0.04 2.34 2.51 2dgwA16 VAL 364 H -0.25 0.13 0.23 -0.55 8.24 7.80 2dgwA16 VAL 364 HA -0.25 0.34 0.94 -0.75 4.13 4.41 2dgwA16 VAL 364 HB -0.05 0.03 0.08 -0.04 2.12 2.13 2dgwA16 VAL 364 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 2dgwA16 VAL 364 HG23 0.19 0.03 0.06 -0.04 0.95 1.19 2dgwA16 PHE 365 H -0.01 0.42 0.35 -0.55 8.34 8.54 2dgwA16 PHE 365 HA 0.06 0.13 0.83 -0.75 4.62 4.88 2dgwA16 PHE 365 HB2 0.09 -0.08 0.07 -0.04 3.15 3.19 2dgwA16 PHE 365 HB3 0.06 0.01 -0.01 -0.04 3.06 3.07 2dgwA16 PHE 365 HD2 0.07 -0.04 -0.06 -0.04 7.28 7.21 2dgwA16 PHE 365 HE2 0.10 -0.04 -0.09 -0.04 7.38 7.31 2dgwA16 PHE 365 HZ 0.09 -0.03 -0.08 -0.04 7.32 7.27 2dgwA16 ARG 366 H 0.17 0.19 0.11 -0.55 8.46 8.38 2dgwA16 ARG 366 HA 0.12 0.09 0.62 -0.75 4.34 4.41 2dgwA16 ARG 366 HB2 0.06 0.02 0.08 -0.04 1.90 2.03 2dgwA16 ARG 366 HB3 0.07 -0.02 0.15 -0.04 1.80 1.96 2dgwA16 ARG 366 HG2 0.07 0.04 -0.25 -0.04 1.67 1.48 2dgwA16 ARG 366 HG3 0.04 0.00 -0.10 -0.04 1.67 1.58 2dgwA16 ARG 366 HD2 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2dgwA16 ARG 366 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2dgwA16 GLU 367 H 0.13 0.68 0.49 -0.55 8.60 9.35 2dgwA16 GLU 367 HA 0.07 0.02 0.68 -0.75 4.29 4.30 2dgwA16 GLU 367 HB2 0.04 0.20 0.20 -0.04 2.09 2.49 2dgwA16 GLU 367 HB3 -0.02 -0.19 0.07 -0.04 1.99 1.80 2dgwA16 GLU 367 HG2 0.22 0.08 -0.09 -0.04 2.34 2.50 2dgwA16 GLU 367 HG3 0.20 -0.02 -0.14 -0.04 2.34 2.34 2dgwA16 LYS 368 H 0.04 0.25 0.21 -0.55 8.42 8.37 2dgwA16 LYS 368 HA 0.04 0.12 0.41 -0.75 4.32 4.13 2dgwA16 LYS 368 HB2 0.02 0.02 0.05 -0.04 1.87 1.93 2dgwA16 LYS 368 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 2dgwA16 LYS 368 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2dgwA16 LYS 368 HG3 0.01 -0.18 0.14 -0.04 1.46 1.39 2dgwA16 LYS 368 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.52 2dgwA16 LYS 368 HD3 0.00 0.09 -0.61 -0.04 1.68 1.12 2dgwA16 LYS 368 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2dgwA16 LYS 368 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dgwA16 SER 369 H -0.00 -0.04 -0.10 -0.55 8.46 7.77 2dgwA16 SER 369 HA -0.02 0.09 0.50 -0.75 4.49 4.30 2dgwA16 SER 369 HB2 -0.02 -0.07 0.08 -0.04 3.95 3.91 2dgwA16 SER 369 HB3 -0.04 0.00 0.06 -0.04 3.93 3.92 2dgwA16 GLY 370 H -0.06 -0.14 -0.15 -0.55 8.43 7.54 2dgwA16 GLY 370 HA2 -0.15 -0.06 0.21 -0.51 4.01 3.50 2dgwA16 GLY 370 HA3 -0.09 0.21 0.41 -0.51 4.01 4.04 2dgwA16 PRO 371 HA -0.13 0.02 0.37 -0.51 4.44 4.19 2dgwA16 PRO 371 HB2 -0.06 0.06 0.06 -0.04 2.28 2.29 2dgwA16 PRO 371 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.95 2dgwA16 PRO 371 HG2 -0.07 0.07 -0.03 -0.04 2.03 1.97 2dgwA16 PRO 371 HG3 -0.07 0.05 0.03 -0.04 2.03 2.00 2dgwA16 PRO 371 HD2 -0.09 0.19 0.14 -0.04 3.68 3.88 2dgwA16 PRO 371 HD3 -0.14 0.06 0.08 -0.04 3.65 3.60 2dgwA16 SER 372 H -0.05 0.07 0.11 -0.55 8.46 8.04 2dgwA16 SER 372 HA -0.03 0.02 0.34 -0.75 4.49 4.06 2dgwA16 SER 372 HB2 -0.03 0.01 0.16 -0.04 3.95 4.06 2dgwA16 SER 372 HB3 -0.02 -0.04 -0.00 -0.04 3.93 3.83 2dgwA16 SER 373 H -0.03 0.12 0.11 -0.55 8.46 8.11 2dgwA16 SER 373 HA -0.03 0.17 0.57 -0.75 4.49 4.44 2dgwA16 SER 373 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2dgwA16 SER 373 HB3 -0.02 -0.03 0.25 -0.04 3.93 4.09 2dgwA16 GLY 374 H -0.02 0.33 -0.92 -0.55 8.43 7.27 2dgwA16 GLY 374 HA2 -0.01 0.14 0.37 -0.51 4.01 4.00 2dgwA16 GLY 374 HA3 -0.01 0.02 0.09 -0.51 4.01 3.59