============================================================================= 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 -4.520 13.079 -2.206 -99.200 -91.000 PHE 20 1.000 -9.995 -17.804 0.850 -99.200 -91.000 PHE 30 1.000 0.165 -3.127 4.093 -99.200 -91.000 HIS 46 0.900 -22.553 -12.003 -10.007 -99.200 -91.000 TYR 52 0.840 -5.285 -6.476 -8.367 -99.200 -91.000 PHE 54 1.000 -8.746 0.370 -6.472 -99.200 -91.000 PHE 57 1.000 -4.705 6.078 3.595 -99.200 -91.000 TYR 73 0.840 6.862 -10.882 4.137 -99.200 -91.000 TYR 78 0.840 2.703 -11.085 -2.960 -99.200 -91.000 PHE 82 1.000 1.395 -2.337 -6.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dgwA15 GLY 284 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 2dgwA15 GLY 284 HA3 0.00 -0.05 0.15 -0.51 4.01 3.60 2dgwA15 SER 285 H 0.00 0.13 0.06 -0.55 8.46 8.10 2dgwA15 SER 285 HA 0.00 0.07 0.62 -0.75 4.49 4.43 2dgwA15 SER 285 HB2 0.00 -0.02 0.19 -0.04 3.95 4.09 2dgwA15 SER 285 HB3 0.00 0.01 0.02 -0.04 3.93 3.93 2dgwA15 SER 286 H 0.00 0.25 0.25 -0.55 8.46 8.41 2dgwA15 SER 286 HA 0.00 0.15 0.88 -0.75 4.49 4.77 2dgwA15 SER 286 HB2 0.00 0.06 0.02 -0.04 3.95 3.99 2dgwA15 SER 286 HB3 0.00 -0.10 0.12 -0.04 3.93 3.91 2dgwA15 GLY 287 H 0.00 0.07 0.13 -0.55 8.43 8.09 2dgwA15 GLY 287 HA2 0.00 0.07 0.45 -0.51 4.01 4.03 2dgwA15 GLY 287 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 2dgwA15 SER 288 H 0.00 0.19 0.21 -0.55 8.46 8.32 2dgwA15 SER 288 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2dgwA15 SER 288 HB2 -0.00 0.13 -0.13 -0.04 3.95 3.91 2dgwA15 SER 288 HB3 -0.00 -0.04 -0.00 -0.04 3.93 3.85 2dgwA15 SER 289 H -0.00 0.30 0.18 -0.55 8.46 8.40 2dgwA15 SER 289 HA -0.00 0.09 0.57 -0.75 4.49 4.39 2dgwA15 SER 289 HB2 -0.00 0.04 -0.33 -0.04 3.95 3.61 2dgwA15 SER 289 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.82 2dgwA15 GLY 290 H -0.01 0.12 -0.04 -0.55 8.43 7.95 2dgwA15 GLY 290 HA2 -0.01 0.11 0.49 -0.51 4.01 4.08 2dgwA15 GLY 290 HA3 -0.01 0.07 0.36 -0.51 4.01 3.91 2dgwA15 THR 291 H -0.02 0.19 0.09 -0.55 8.28 7.99 2dgwA15 THR 291 HA -0.04 0.16 1.02 -0.75 4.39 4.78 2dgwA15 THR 291 HB -0.05 0.04 0.12 -0.04 4.32 4.39 2dgwA15 THR 291 HG23 -0.03 -0.01 -0.14 -0.04 1.22 0.99 2dgwA15 THR 292 H -0.08 0.18 0.04 -0.55 8.28 7.88 2dgwA15 THR 292 HA -0.06 0.30 0.84 -0.75 4.39 4.71 2dgwA15 THR 292 HB -0.04 -0.06 0.00 -0.04 4.32 4.19 2dgwA15 THR 292 HG23 -0.14 -0.00 0.02 -0.04 1.22 1.05 2dgwA15 CYS 293 H -0.10 0.17 -0.41 -0.55 8.50 7.62 2dgwA15 CYS 293 HA -0.18 -0.07 0.38 -0.75 4.58 3.95 2dgwA15 CYS 293 HB2 -0.07 0.22 0.05 -0.04 2.97 3.12 2dgwA15 CYS 293 HB3 -0.06 -0.03 -0.10 -0.04 2.97 2.73 2dgwA15 HIS 294 H -0.17 0.10 0.20 -0.55 8.41 7.99 2dgwA15 HIS 294 HA 0.04 0.10 0.58 -0.75 4.63 4.60 2dgwA15 HIS 294 HB2 0.08 0.04 0.19 -0.04 3.26 3.54 2dgwA15 HIS 294 HB3 0.07 -0.07 0.02 -0.04 3.20 3.17 2dgwA15 HIS 294 HD2 0.02 -0.00 -0.05 -0.04 6.97 6.89 2dgwA15 HIS 294 HE1 0.01 -0.04 0.05 -0.04 7.75 7.73 2dgwA15 THR 295 H 0.11 0.45 0.15 -0.55 8.28 8.45 2dgwA15 THR 295 HA 0.20 0.21 1.01 -0.75 4.39 5.05 2dgwA15 THR 295 HB -0.02 0.10 0.01 -0.04 4.32 4.37 2dgwA15 THR 295 HG23 0.03 -0.02 -0.21 -0.04 1.22 0.99 2dgwA15 VAL 296 H 0.28 0.74 0.34 -0.55 8.24 9.05 2dgwA15 VAL 296 HA 0.21 0.20 0.97 -0.75 4.13 4.76 2dgwA15 VAL 296 HB 0.17 0.01 0.01 -0.04 2.12 2.27 2dgwA15 VAL 296 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 2dgwA15 VAL 296 HG23 0.37 0.07 -0.03 -0.04 0.95 1.32 2dgwA15 LYS 297 H 0.25 0.51 0.39 -0.55 8.42 9.01 2dgwA15 LYS 297 HA 0.20 0.28 1.08 -0.75 4.32 5.12 2dgwA15 LYS 297 HB2 0.34 -0.01 -0.03 -0.04 1.87 2.13 2dgwA15 LYS 297 HB3 0.44 -0.01 0.15 -0.04 1.79 2.33 2dgwA15 LYS 297 HG2 0.25 0.00 -0.09 -0.04 1.46 1.59 2dgwA15 LYS 297 HG3 0.26 0.01 -0.20 -0.04 1.46 1.49 2dgwA15 LYS 297 HD2 -0.15 -0.04 -0.05 -0.04 1.69 1.41 2dgwA15 LYS 297 HD3 -0.62 0.03 -0.07 -0.04 1.68 0.97 2dgwA15 LYS 297 HE2 -0.37 -0.03 -0.08 -0.04 2.99 2.48 2dgwA15 LYS 297 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 2dgwA15 LEU 298 H 0.06 0.36 0.31 -0.55 8.37 8.55 2dgwA15 LEU 298 HA -0.00 0.33 1.00 -0.75 4.35 4.92 2dgwA15 LEU 298 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 2dgwA15 LEU 298 HB3 -0.14 -0.03 -0.08 -0.04 1.64 1.35 2dgwA15 LEU 298 HG 0.05 0.09 -0.13 -0.04 1.64 1.60 2dgwA15 LEU 298 HD13 0.18 -0.04 -0.46 -0.04 0.93 0.56 2dgwA15 LEU 298 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 2dgwA15 ARG 299 H 0.00 0.39 0.26 -0.55 8.46 8.56 2dgwA15 ARG 299 HA -0.23 0.12 0.63 -0.75 4.34 4.10 2dgwA15 ARG 299 HB2 -0.45 0.25 0.19 -0.04 1.90 1.84 2dgwA15 ARG 299 HB3 0.11 -0.04 -0.08 -0.04 1.80 1.76 2dgwA15 ARG 299 HG2 0.32 -0.02 -0.01 -0.04 1.67 1.92 2dgwA15 ARG 299 HG3 -0.00 0.00 -0.30 -0.04 1.67 1.33 2dgwA15 ARG 299 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 2dgwA15 ARG 299 HD3 0.14 -0.00 -0.05 -0.04 3.22 3.27 2dgwA15 GLY 300 H -0.35 0.22 0.14 -0.55 8.43 7.89 2dgwA15 GLY 300 HA2 -0.68 -0.02 0.35 -0.51 4.01 3.15 2dgwA15 GLY 300 HA3 -1.17 0.21 0.63 -0.51 4.01 3.17 2dgwA15 ALA 301 H -0.33 -0.07 -0.66 -0.55 8.40 6.80 2dgwA15 ALA 301 HA -0.25 0.15 0.26 -0.75 4.34 3.74 2dgwA15 ALA 301 HB3 -0.19 -0.01 -0.13 -0.04 1.41 1.04 2dgwA15 PRO 302 HA -0.08 0.12 0.40 -0.51 4.44 4.37 2dgwA15 PRO 302 HB2 -0.25 -0.17 -0.04 -0.04 2.28 1.77 2dgwA15 PRO 302 HB3 -0.12 0.13 0.01 -0.04 2.02 2.00 2dgwA15 PRO 302 HG2 -0.15 -0.06 -0.17 -0.04 2.03 1.61 2dgwA15 PRO 302 HG3 -0.12 0.12 -0.06 -0.04 2.03 1.94 2dgwA15 PRO 302 HD2 -0.15 0.02 0.08 -0.04 3.68 3.60 2dgwA15 PRO 302 HD3 -0.14 0.23 0.09 -0.04 3.65 3.79 2dgwA15 PHE 303 H 0.02 0.18 0.14 -0.55 8.34 8.13 2dgwA15 PHE 303 HA -0.04 0.12 0.44 -0.75 4.62 4.39 2dgwA15 PHE 303 HB2 -0.02 0.05 0.14 -0.04 3.15 3.28 2dgwA15 PHE 303 HB3 -0.03 0.02 0.15 -0.04 3.06 3.16 2dgwA15 PHE 303 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 2dgwA15 PHE 303 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 2dgwA15 PHE 303 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2dgwA15 ASN 304 H -0.75 0.03 -0.29 -0.55 8.53 6.98 2dgwA15 ASN 304 HA -0.24 0.20 0.64 -0.75 4.76 4.61 2dgwA15 ASN 304 HB2 -1.17 -0.02 0.05 -0.04 2.88 1.70 2dgwA15 ASN 304 HB3 -0.45 0.02 0.09 -0.04 2.79 2.41 2dgwA15 ASN 304 HD21 -0.08 -0.01 0.04 -0.04 7.03 6.94 2dgwA15 ASN 304 HD22 -0.14 -0.02 0.19 -0.04 7.74 7.72 2dgwA15 VAL 305 H -0.10 0.30 -0.82 -0.55 8.24 7.06 2dgwA15 VAL 305 HA -0.09 0.07 0.69 -0.75 4.13 4.05 2dgwA15 VAL 305 HB -0.11 0.10 -0.10 -0.04 2.12 1.98 2dgwA15 VAL 305 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 2dgwA15 VAL 305 HG23 -0.07 -0.06 -0.09 -0.04 0.95 0.68 2dgwA15 THR 306 H -0.04 0.12 0.15 -0.55 8.28 7.96 2dgwA15 THR 306 HA -0.01 0.29 0.88 -0.75 4.39 4.79 2dgwA15 THR 306 HB -0.00 -0.10 0.08 -0.04 4.32 4.26 2dgwA15 THR 306 HG23 -0.01 0.07 -0.12 -0.04 1.22 1.12 2dgwA15 GLU 307 H 0.00 0.25 0.13 -0.55 8.60 8.43 2dgwA15 GLU 307 HA 0.01 0.08 0.30 -0.75 4.29 3.93 2dgwA15 GLU 307 HB2 0.00 -0.03 0.15 -0.04 2.09 2.18 2dgwA15 GLU 307 HB3 0.00 0.05 -0.01 -0.04 1.99 2.00 2dgwA15 GLU 307 HG2 0.01 0.03 0.10 -0.04 2.34 2.43 2dgwA15 GLU 307 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 2dgwA15 LYS 308 H 0.00 0.06 -0.33 -0.55 8.42 7.60 2dgwA15 LYS 308 HA 0.01 0.10 0.34 -0.75 4.32 4.02 2dgwA15 LYS 308 HB2 0.00 0.04 0.07 -0.04 1.87 1.93 2dgwA15 LYS 308 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 2dgwA15 LYS 308 HG2 0.01 0.02 -0.29 -0.04 1.46 1.16 2dgwA15 LYS 308 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 2dgwA15 LYS 308 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2dgwA15 LYS 308 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2dgwA15 LYS 308 HE2 0.01 0.01 -0.06 -0.04 2.99 2.90 2dgwA15 LYS 308 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2dgwA15 ASN 309 H -0.00 0.06 -0.10 -0.55 8.53 7.94 2dgwA15 ASN 309 HA 0.02 0.04 0.31 -0.75 4.76 4.37 2dgwA15 ASN 309 HB2 -0.02 0.06 0.14 -0.04 2.88 3.01 2dgwA15 ASN 309 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.70 2dgwA15 ASN 309 HD21 -0.01 0.00 0.04 -0.04 7.03 7.03 2dgwA15 ASN 309 HD22 -0.02 0.05 0.04 -0.04 7.74 7.76 2dgwA15 VAL 310 H 0.02 0.32 -0.44 -0.55 8.24 7.58 2dgwA15 VAL 310 HA 0.09 0.02 0.33 -0.75 4.13 3.82 2dgwA15 VAL 310 HB 0.04 0.17 0.10 -0.04 2.12 2.39 2dgwA15 VAL 310 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.86 2dgwA15 VAL 310 HG23 -0.01 -0.04 -0.16 -0.04 0.95 0.70 2dgwA15 MET 311 H 0.04 0.57 0.06 -0.55 8.47 8.59 2dgwA15 MET 311 HA 0.05 0.01 0.31 -0.75 4.52 4.15 2dgwA15 MET 311 HB2 0.02 0.11 0.21 -0.04 2.15 2.45 2dgwA15 MET 311 HB3 0.02 -0.00 -0.05 -0.04 2.03 1.96 2dgwA15 MET 311 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 2dgwA15 MET 311 HG3 0.00 -0.06 -0.03 -0.04 2.56 2.43 2dgwA15 MET 311 HE3 -0.03 -0.02 -0.09 -0.04 2.10 1.92 2dgwA15 GLU 312 H 0.06 0.45 -0.37 -0.55 8.60 8.19 2dgwA15 GLU 312 HA 0.04 0.01 0.37 -0.75 4.29 3.95 2dgwA15 GLU 312 HB2 0.06 0.13 0.10 -0.04 2.09 2.33 2dgwA15 GLU 312 HB3 0.06 -0.00 -0.06 -0.04 1.99 1.95 2dgwA15 GLU 312 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.25 2dgwA15 GLU 312 HG3 0.03 -0.06 -0.03 -0.04 2.34 2.23 2dgwA15 PHE 313 H 0.19 0.37 -0.10 -0.55 8.34 8.24 2dgwA15 PHE 313 HA 0.01 0.01 0.42 -0.75 4.62 4.31 2dgwA15 PHE 313 HB2 -0.01 -0.11 0.02 -0.04 3.15 3.01 2dgwA15 PHE 313 HB3 0.00 0.05 0.19 -0.04 3.06 3.26 2dgwA15 PHE 313 HD2 0.00 -0.05 -0.13 -0.04 7.28 7.06 2dgwA15 PHE 313 HE2 -0.03 -0.08 -0.11 -0.04 7.38 7.12 2dgwA15 PHE 313 HZ -0.07 0.01 -0.02 -0.04 7.32 7.19 2dgwA15 LEU 314 H 0.15 0.61 -0.07 -0.55 8.37 8.52 2dgwA15 LEU 314 HA -0.27 0.06 0.48 -0.75 4.35 3.85 2dgwA15 LEU 314 HB2 0.13 0.04 -0.03 -0.04 1.64 1.73 2dgwA15 LEU 314 HB3 0.23 -0.07 -0.06 -0.04 1.64 1.70 2dgwA15 LEU 314 HG 0.38 -0.00 -0.12 -0.04 1.64 1.86 2dgwA15 LEU 314 HD13 0.21 -0.04 -0.17 -0.04 0.93 0.90 2dgwA15 LEU 314 HD23 0.25 -0.01 -0.09 -0.04 0.89 1.01 2dgwA15 ALA 315 H 0.01 0.33 -0.36 -0.55 8.40 7.83 2dgwA15 ALA 315 HA 0.02 0.01 -0.05 -0.75 4.34 3.56 2dgwA15 ALA 315 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2dgwA15 PRO 316 HA 0.00 0.07 0.30 -0.51 4.44 4.29 2dgwA15 PRO 316 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.18 2dgwA15 PRO 316 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2dgwA15 PRO 316 HG2 -0.02 -0.03 0.04 -0.04 2.03 1.99 2dgwA15 PRO 316 HG3 -0.02 0.00 0.07 -0.04 2.03 2.05 2dgwA15 PRO 316 HD2 -0.04 0.14 0.31 -0.04 3.68 4.04 2dgwA15 PRO 316 HD3 -0.03 0.07 0.19 -0.04 3.65 3.84 2dgwA15 LEU 317 H -0.00 0.29 -0.11 -0.55 8.37 8.00 2dgwA15 LEU 317 HA 0.07 -0.13 0.31 -0.75 4.35 3.84 2dgwA15 LEU 317 HB2 0.10 0.35 -0.02 -0.04 1.64 2.04 2dgwA15 LEU 317 HB3 0.18 -0.15 -0.11 -0.04 1.64 1.52 2dgwA15 LEU 317 HG -0.05 0.05 0.00 -0.04 1.64 1.60 2dgwA15 LEU 317 HD13 -0.18 0.06 -0.09 -0.04 0.93 0.69 2dgwA15 LEU 317 HD23 -0.07 -0.06 0.02 -0.04 0.89 0.74 2dgwA15 LYS 318 H 0.12 0.01 0.14 -0.55 8.42 8.13 2dgwA15 LYS 318 HA 0.04 0.23 0.89 -0.75 4.32 4.73 2dgwA15 LYS 318 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 2dgwA15 LYS 318 HB3 0.04 -0.11 0.23 -0.04 1.79 1.91 2dgwA15 LYS 318 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 2dgwA15 LYS 318 HG3 -0.01 0.14 -0.04 -0.04 1.46 1.50 2dgwA15 LYS 318 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 2dgwA15 LYS 318 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 2dgwA15 LYS 318 HE2 0.00 0.02 0.05 -0.04 2.99 3.02 2dgwA15 LYS 318 HE3 0.02 0.18 -0.09 -0.04 2.99 3.07 2dgwA15 PRO 319 HA -0.89 -0.04 0.43 -0.51 4.44 3.43 2dgwA15 PRO 319 HB2 -0.54 -0.07 0.06 -0.04 2.28 1.68 2dgwA15 PRO 319 HB3 -1.66 0.02 -0.04 -0.04 2.02 0.30 2dgwA15 PRO 319 HG2 -0.17 -0.03 -0.16 -0.04 2.03 1.63 2dgwA15 PRO 319 HG3 -0.18 0.03 -0.09 -0.04 2.03 1.75 2dgwA15 PRO 319 HD2 -0.04 0.08 0.18 -0.04 3.68 3.86 2dgwA15 PRO 319 HD3 0.02 0.35 -0.07 -0.04 3.65 3.91 2dgwA15 VAL 320 H -0.34 0.66 0.23 -0.55 8.24 8.23 2dgwA15 VAL 320 HA -0.07 0.21 0.82 -0.75 4.13 4.34 2dgwA15 VAL 320 HB -0.06 -0.03 -0.09 -0.04 2.12 1.90 2dgwA15 VAL 320 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 2dgwA15 VAL 320 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.57 2dgwA15 ALA 321 H -0.13 0.16 0.16 -0.55 8.40 8.04 2dgwA15 ALA 321 HA -0.04 0.12 0.57 -0.75 4.34 4.23 2dgwA15 ALA 321 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 2dgwA15 ILE 322 H -0.02 0.19 0.08 -0.55 8.25 7.95 2dgwA15 ILE 322 HA 0.01 0.26 1.04 -0.75 4.18 4.74 2dgwA15 ILE 322 HB 0.00 -0.06 0.18 -0.04 1.89 1.97 2dgwA15 ILE 322 HG12 -0.02 0.06 -0.12 -0.04 1.49 1.36 2dgwA15 ILE 322 HG13 -0.05 -0.08 -0.20 -0.04 1.21 0.83 2dgwA15 ILE 322 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 2dgwA15 ILE 322 HD13 -0.00 -0.00 -0.04 -0.04 0.88 0.79 2dgwA15 ARG 323 H 0.08 0.70 0.25 -0.55 8.46 8.94 2dgwA15 ARG 323 HA 0.05 0.12 0.94 -0.75 4.34 4.69 2dgwA15 ARG 323 HB2 0.12 0.02 0.12 -0.04 1.90 2.11 2dgwA15 ARG 323 HB3 0.09 0.04 -0.05 -0.04 1.80 1.84 2dgwA15 ARG 323 HG2 0.03 0.03 -0.06 -0.04 1.67 1.63 2dgwA15 ARG 323 HG3 0.03 -0.09 -0.33 -0.04 1.67 1.24 2dgwA15 ARG 323 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.10 2dgwA15 ARG 323 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2dgwA15 ILE 324 H 0.04 0.17 0.10 -0.55 8.25 8.01 2dgwA15 ILE 324 HA 0.02 -0.07 0.64 -0.75 4.18 4.02 2dgwA15 ILE 324 HB 0.02 -0.02 0.08 -0.04 1.89 1.93 2dgwA15 ILE 324 HG12 0.00 0.00 -0.11 -0.04 1.49 1.35 2dgwA15 ILE 324 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.12 2dgwA15 ILE 324 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 2dgwA15 ILE 324 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 2dgwA15 VAL 325 H -0.04 0.29 0.36 -0.55 8.24 8.30 2dgwA15 VAL 325 HA 0.05 0.01 0.48 -0.75 4.13 3.92 2dgwA15 VAL 325 HB -0.07 0.05 0.03 -0.04 2.12 2.09 2dgwA15 VAL 325 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.85 2dgwA15 VAL 325 HG23 -0.46 -0.04 -0.08 -0.04 0.95 0.33 2dgwA15 ARG 326 H 0.04 0.12 0.10 -0.55 8.46 8.16 2dgwA15 ARG 326 HA 0.03 0.11 0.50 -0.75 4.34 4.23 2dgwA15 ARG 326 HB2 0.02 0.11 -0.15 -0.04 1.90 1.83 2dgwA15 ARG 326 HB3 0.03 -0.37 -0.12 -0.04 1.80 1.30 2dgwA15 ARG 326 HG2 0.03 -0.03 -0.18 -0.04 1.67 1.44 2dgwA15 ARG 326 HG3 0.03 0.16 -0.09 -0.04 1.67 1.73 2dgwA15 ARG 326 HD2 0.02 -0.03 -0.27 -0.04 3.22 2.90 2dgwA15 ARG 326 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 2dgwA15 ASN 327 H 0.03 -0.23 -0.02 -0.55 8.53 7.76 2dgwA15 ASN 327 HA 0.03 0.30 0.90 -0.75 4.76 5.23 2dgwA15 ASN 327 HB2 0.04 0.17 0.03 -0.04 2.88 3.08 2dgwA15 ASN 327 HB3 0.03 -0.23 0.23 -0.04 2.79 2.78 2dgwA15 ASN 327 HD21 0.02 -0.05 0.04 -0.04 7.03 7.01 2dgwA15 ASN 327 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2dgwA15 ALA 328 H 0.04 -0.27 0.14 -0.55 8.40 7.76 2dgwA15 ALA 328 HA 0.01 0.32 0.89 -0.75 4.34 4.81 2dgwA15 ALA 328 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 2dgwA15 HIS 329 H 0.14 -0.05 0.22 -0.55 8.41 8.17 2dgwA15 HIS 329 HA 0.01 0.31 0.94 -0.75 4.63 5.14 2dgwA15 HIS 329 HB2 -0.00 -0.06 0.09 -0.04 3.26 3.25 2dgwA15 HIS 329 HB3 0.00 0.06 0.00 -0.04 3.20 3.23 2dgwA15 HIS 329 HD2 0.00 -0.06 -0.14 -0.04 6.97 6.72 2dgwA15 HIS 329 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2dgwA15 GLY 330 H 0.08 -0.24 0.18 -0.55 8.43 7.90 2dgwA15 GLY 330 HA2 0.04 0.09 0.27 -0.51 4.01 3.90 2dgwA15 GLY 330 HA3 0.05 0.20 0.53 -0.51 4.01 4.28 2dgwA15 ASN 331 H 0.04 -0.22 0.15 -0.55 8.53 7.96 2dgwA15 ASN 331 HA 0.01 0.30 0.93 -0.75 4.76 5.24 2dgwA15 ASN 331 HB2 0.03 -0.23 0.23 -0.04 2.88 2.87 2dgwA15 ASN 331 HB3 0.01 0.15 0.12 -0.04 2.79 3.03 2dgwA15 ASN 331 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 2dgwA15 ASN 331 HD22 -0.01 0.07 -0.00 -0.04 7.74 7.76 2dgwA15 LYS 332 H 0.04 0.27 -0.07 -0.55 8.42 8.10 2dgwA15 LYS 332 HA 0.04 0.13 0.34 -0.75 4.32 4.07 2dgwA15 LYS 332 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 2dgwA15 LYS 332 HB3 0.07 -0.01 0.09 -0.04 1.79 1.89 2dgwA15 LYS 332 HG2 0.01 0.00 -0.05 -0.04 1.46 1.39 2dgwA15 LYS 332 HG3 0.02 0.01 -0.06 -0.04 1.46 1.39 2dgwA15 LYS 332 HD2 -0.00 -0.04 -0.10 -0.04 1.69 1.51 2dgwA15 LYS 332 HD3 0.03 0.10 0.01 -0.04 1.68 1.79 2dgwA15 LYS 332 HE2 -0.03 0.34 -0.20 -0.04 2.99 3.06 2dgwA15 LYS 332 HE3 -0.01 -0.16 -0.26 -0.04 2.99 2.52 2dgwA15 THR 333 H 0.05 0.29 0.05 -0.55 8.28 8.12 2dgwA15 THR 333 HA -0.01 0.16 0.89 -0.75 4.39 4.67 2dgwA15 THR 333 HB 0.04 -0.00 0.08 -0.04 4.32 4.39 2dgwA15 THR 333 HG23 0.03 0.02 -0.13 -0.04 1.22 1.10 2dgwA15 GLY 334 H -0.08 0.21 -0.17 -0.55 8.43 7.84 2dgwA15 GLY 334 HA2 -0.20 0.07 0.28 -0.51 4.01 3.65 2dgwA15 GLY 334 HA3 -0.33 -0.07 0.38 -0.51 4.01 3.48 2dgwA15 TYR 335 H -0.07 0.06 -0.17 -0.55 8.29 7.56 2dgwA15 TYR 335 HA -0.13 0.15 0.59 -0.75 4.56 4.41 2dgwA15 TYR 335 HB2 -0.11 0.00 -0.14 -0.04 3.06 2.77 2dgwA15 TYR 335 HB3 -0.25 -0.10 -0.01 -0.04 2.98 2.58 2dgwA15 TYR 335 HD2 -0.09 -0.08 0.02 -0.04 7.15 6.95 2dgwA15 TYR 335 HE2 -0.06 -0.08 0.01 -0.04 6.85 6.67 2dgwA15 ILE 336 H -0.03 0.44 0.31 -0.55 8.25 8.43 2dgwA15 ILE 336 HA -0.06 -0.08 1.05 -0.75 4.18 4.34 2dgwA15 ILE 336 HB -0.01 0.00 0.02 -0.04 1.89 1.86 2dgwA15 ILE 336 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.30 2dgwA15 ILE 336 HG13 -0.05 -0.11 -0.59 -0.04 1.21 0.42 2dgwA15 ILE 336 HG23 0.03 -0.00 -0.33 -0.04 0.93 0.59 2dgwA15 ILE 336 HD13 -0.06 0.00 -0.21 -0.04 0.88 0.57 2dgwA15 PHE 337 H 0.07 0.60 0.27 -0.55 8.34 8.73 2dgwA15 PHE 337 HA 0.08 0.31 0.98 -0.75 4.62 5.23 2dgwA15 PHE 337 HB2 0.03 0.18 0.21 -0.04 3.15 3.54 2dgwA15 PHE 337 HB3 0.04 -0.03 -0.03 -0.04 3.06 3.00 2dgwA15 PHE 337 HD2 0.04 0.12 -0.07 -0.04 7.28 7.34 2dgwA15 PHE 337 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 2dgwA15 PHE 337 HZ -0.05 -0.00 -0.08 -0.04 7.32 7.15 2dgwA15 VAL 338 H 0.29 0.70 0.31 -0.55 8.24 9.00 2dgwA15 VAL 338 HA 0.05 0.20 1.11 -0.75 4.13 4.74 2dgwA15 VAL 338 HB 0.24 -0.01 0.05 -0.04 2.12 2.36 2dgwA15 VAL 338 HG13 -0.18 0.03 -0.15 -0.04 0.97 0.62 2dgwA15 VAL 338 HG23 0.10 -0.03 -0.38 -0.04 0.95 0.60 2dgwA15 ASP 339 H -0.05 0.48 0.32 -0.55 8.40 8.61 2dgwA15 ASP 339 HA 0.14 0.28 0.99 -0.75 4.63 5.28 2dgwA15 ASP 339 HB2 -0.03 -0.08 0.16 -0.04 2.71 2.73 2dgwA15 ASP 339 HB3 0.03 0.08 0.10 -0.04 2.70 2.87 2dgwA15 PHE 340 H 0.24 0.55 0.32 -0.55 8.34 8.90 2dgwA15 PHE 340 HA 0.03 0.06 0.87 -0.75 4.62 4.83 2dgwA15 PHE 340 HB2 0.04 0.06 -0.07 -0.04 3.15 3.14 2dgwA15 PHE 340 HB3 0.01 -0.08 -0.02 -0.04 3.06 2.93 2dgwA15 PHE 340 HD2 0.03 0.02 -0.27 -0.04 7.28 7.02 2dgwA15 PHE 340 HE2 0.03 0.02 -0.34 -0.04 7.38 7.04 2dgwA15 PHE 340 HZ 0.02 0.10 -0.19 -0.04 7.32 7.20 2dgwA15 SER 341 H 0.20 0.15 0.12 -0.55 8.46 8.38 2dgwA15 SER 341 HA 0.10 0.20 0.78 -0.75 4.49 4.82 2dgwA15 SER 341 HB2 0.08 0.02 0.17 -0.04 3.95 4.17 2dgwA15 SER 341 HB3 0.06 0.01 -0.00 -0.04 3.93 3.95 2dgwA15 ASN 342 H 0.10 0.08 0.13 -0.55 8.53 8.30 2dgwA15 ASN 342 HA 0.02 0.21 0.82 -0.75 4.76 5.05 2dgwA15 ASN 342 HB2 0.01 -0.08 0.14 -0.04 2.88 2.90 2dgwA15 ASN 342 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 2dgwA15 ASN 342 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 2dgwA15 ASN 342 HD22 0.03 0.08 0.03 -0.04 7.74 7.84 2dgwA15 GLU 343 H -0.11 0.26 0.16 -0.55 8.60 8.36 2dgwA15 GLU 343 HA -0.61 0.10 0.30 -0.75 4.29 3.32 2dgwA15 GLU 343 HB2 -0.33 0.08 0.15 -0.04 2.09 1.95 2dgwA15 GLU 343 HB3 -0.17 -0.02 0.07 -0.04 1.99 1.83 2dgwA15 GLU 343 HG2 -0.22 -0.03 -0.10 -0.04 2.34 1.96 2dgwA15 GLU 343 HG3 -0.71 0.04 0.04 -0.04 2.34 1.67 2dgwA15 GLU 344 H -0.11 0.08 -0.24 -0.55 8.60 7.78 2dgwA15 GLU 344 HA -0.10 0.08 0.31 -0.75 4.29 3.82 2dgwA15 GLU 344 HB2 -0.06 -0.07 0.04 -0.04 2.09 1.96 2dgwA15 GLU 344 HB3 -0.06 0.09 -0.06 -0.04 1.99 1.92 2dgwA15 GLU 344 HG2 -0.05 0.05 0.02 -0.04 2.34 2.33 2dgwA15 GLU 344 HG3 -0.05 -0.06 0.05 -0.04 2.34 2.23 2dgwA15 GLU 345 H -0.10 0.11 -0.25 -0.55 8.60 7.81 2dgwA15 GLU 345 HA -0.16 0.05 0.31 -0.75 4.29 3.73 2dgwA15 GLU 345 HB2 -0.12 0.11 0.09 -0.04 2.09 2.13 2dgwA15 GLU 345 HB3 -0.26 0.05 -0.08 -0.04 1.99 1.65 2dgwA15 GLU 345 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2dgwA15 GLU 345 HG3 0.00 -0.09 0.09 -0.04 2.34 2.31 2dgwA15 VAL 346 H -0.34 0.27 -0.27 -0.55 8.24 7.35 2dgwA15 VAL 346 HA -0.62 0.03 0.30 -0.75 4.13 3.09 2dgwA15 VAL 346 HB -0.20 0.14 0.10 -0.04 2.12 2.12 2dgwA15 VAL 346 HG13 -0.03 -0.01 -0.22 -0.04 0.97 0.67 2dgwA15 VAL 346 HG23 -0.12 -0.02 -0.13 -0.04 0.95 0.65 2dgwA15 LYS 347 H -0.18 0.51 -0.08 -0.55 8.42 8.11 2dgwA15 LYS 347 HA -0.08 -0.02 0.35 -0.75 4.32 3.81 2dgwA15 LYS 347 HB2 -0.10 0.14 0.14 -0.04 1.87 2.01 2dgwA15 LYS 347 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 2dgwA15 LYS 347 HG2 -0.05 -0.02 0.01 -0.04 1.46 1.36 2dgwA15 LYS 347 HG3 -0.10 0.02 -0.01 -0.04 1.46 1.33 2dgwA15 LYS 347 HD2 -0.07 -0.04 -0.09 -0.04 1.69 1.45 2dgwA15 LYS 347 HD3 -0.08 -0.06 -0.12 -0.04 1.68 1.37 2dgwA15 LYS 347 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.90 2dgwA15 LYS 347 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2dgwA15 GLN 348 H -0.17 0.48 -0.39 -0.55 8.47 7.85 2dgwA15 GLN 348 HA -0.09 0.03 0.56 -0.75 4.36 4.10 2dgwA15 GLN 348 HB2 -0.15 0.14 0.14 -0.04 2.15 2.25 2dgwA15 GLN 348 HB3 -0.10 -0.00 0.00 -0.04 2.02 1.88 2dgwA15 GLN 348 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.25 2dgwA15 GLN 348 HG3 -0.09 0.04 -0.08 -0.04 2.39 2.22 2dgwA15 GLN 348 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.82 2dgwA15 GLN 348 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.56 2dgwA15 ALA 349 H -0.25 0.52 0.00 -0.55 8.40 8.13 2dgwA15 ALA 349 HA -0.17 0.10 0.34 -0.75 4.34 3.85 2dgwA15 ALA 349 HB3 -0.20 -0.02 0.04 -0.04 1.41 1.18 2dgwA15 LEU 350 H -0.10 0.29 -0.53 -0.55 8.37 7.48 2dgwA15 LEU 350 HA -0.05 -0.00 0.28 -0.75 4.35 3.82 2dgwA15 LEU 350 HB2 -0.05 0.16 0.04 -0.04 1.64 1.75 2dgwA15 LEU 350 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 2dgwA15 LEU 350 HG -0.04 0.07 -0.06 -0.04 1.64 1.57 2dgwA15 LEU 350 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2dgwA15 LEU 350 HD23 -0.00 -0.03 -0.14 -0.04 0.89 0.68 2dgwA15 LYS 351 H -0.08 0.27 -0.23 -0.55 8.42 7.83 2dgwA15 LYS 351 HA -0.04 -0.06 0.37 -0.75 4.32 3.84 2dgwA15 LYS 351 HB2 -0.08 0.17 0.15 -0.04 1.87 2.08 2dgwA15 LYS 351 HB3 -0.05 -0.08 0.07 -0.04 1.79 1.69 2dgwA15 LYS 351 HG2 -0.06 0.06 0.21 -0.04 1.46 1.63 2dgwA15 LYS 351 HG3 -0.06 -0.08 0.14 -0.04 1.46 1.42 2dgwA15 LYS 351 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.66 2dgwA15 LYS 351 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.63 2dgwA15 LYS 351 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 2dgwA15 LYS 351 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 2dgwA15 CYS 352 H -0.12 0.31 -0.39 -0.55 8.50 7.75 2dgwA15 CYS 352 HA -0.08 0.03 0.49 -0.75 4.58 4.26 2dgwA15 CYS 352 HB2 -0.34 0.10 0.18 -0.04 2.97 2.87 2dgwA15 CYS 352 HB3 -0.52 -0.05 0.20 -0.04 2.97 2.55 2dgwA15 ASN 353 H -0.01 0.63 0.13 -0.55 8.53 8.74 2dgwA15 ASN 353 HA 0.08 0.06 0.93 -0.75 4.76 5.07 2dgwA15 ASN 353 HB2 -0.02 -0.16 0.20 -0.04 2.88 2.86 2dgwA15 ASN 353 HB3 -0.02 0.38 0.08 -0.04 2.79 3.19 2dgwA15 ASN 353 HD21 0.01 -0.11 0.04 -0.04 7.03 6.93 2dgwA15 ASN 353 HD22 -0.01 0.26 0.14 -0.04 7.74 8.09 2dgwA15 ARG 354 H 0.02 0.17 0.27 -0.55 8.46 8.37 2dgwA15 ARG 354 HA -0.02 0.03 0.44 -0.75 4.34 4.03 2dgwA15 ARG 354 HB2 0.04 -0.07 -0.15 -0.04 1.90 1.68 2dgwA15 ARG 354 HB3 0.08 0.17 0.27 -0.04 1.80 2.28 2dgwA15 ARG 354 HG2 0.14 -0.00 0.18 -0.04 1.67 1.95 2dgwA15 ARG 354 HG3 0.03 -0.04 0.11 -0.04 1.67 1.74 2dgwA15 ARG 354 HD2 0.07 -0.04 0.05 -0.04 3.22 3.25 2dgwA15 ARG 354 HD3 0.05 0.00 0.04 -0.04 3.22 3.27 2dgwA15 GLU 355 H 0.08 0.04 -0.16 -0.55 8.60 8.01 2dgwA15 GLU 355 HA 0.28 0.19 0.67 -0.75 4.29 4.68 2dgwA15 GLU 355 HB2 0.42 -0.05 -0.12 -0.04 2.09 2.30 2dgwA15 GLU 355 HB3 0.25 -0.04 0.03 -0.04 1.99 2.20 2dgwA15 GLU 355 HG2 0.20 -0.13 -0.65 -0.04 2.34 1.73 2dgwA15 GLU 355 HG3 0.16 0.16 -0.17 -0.04 2.34 2.45 2dgwA15 TYR 356 H 0.33 0.21 0.10 -0.55 8.29 8.38 2dgwA15 TYR 356 HA 0.02 0.32 0.96 -0.75 4.56 5.10 2dgwA15 TYR 356 HB2 0.03 -0.03 0.08 -0.04 3.06 3.10 2dgwA15 TYR 356 HB3 0.02 -0.03 -0.05 -0.04 2.98 2.88 2dgwA15 TYR 356 HD2 0.05 -0.09 -0.20 -0.04 7.15 6.86 2dgwA15 TYR 356 HE2 0.04 0.12 -0.04 -0.04 6.85 6.93 2dgwA15 MET 357 H -0.01 0.52 0.16 -0.55 8.47 8.60 2dgwA15 MET 357 HA 0.05 0.14 0.78 -0.75 4.52 4.74 2dgwA15 MET 357 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 2dgwA15 MET 357 HB3 0.09 0.10 -0.25 -0.04 2.03 1.93 2dgwA15 MET 357 HG2 -0.18 0.03 -0.16 -0.04 2.63 2.27 2dgwA15 MET 357 HG3 -0.11 -0.04 -0.22 -0.04 2.56 2.15 2dgwA15 MET 357 HE3 -0.38 -0.01 -0.16 -0.04 2.10 1.51 2dgwA15 GLY 358 H 0.00 0.22 0.11 -0.55 8.43 8.22 2dgwA15 GLY 358 HA2 -0.04 0.04 0.35 -0.51 4.01 3.85 2dgwA15 GLY 358 HA3 -0.07 0.11 0.46 -0.51 4.01 4.01 2dgwA15 GLY 359 H 0.01 -0.01 -0.86 -0.55 8.43 7.02 2dgwA15 GLY 359 HA2 0.04 0.01 0.18 -0.51 4.01 3.73 2dgwA15 GLY 359 HA3 -0.00 0.19 0.82 -0.51 4.01 4.51 2dgwA15 ARG 360 H -0.00 0.18 -0.05 -0.55 8.46 8.03 2dgwA15 ARG 360 HA 0.06 0.14 0.69 -0.75 4.34 4.47 2dgwA15 ARG 360 HB2 -0.11 -0.05 -0.07 -0.04 1.90 1.63 2dgwA15 ARG 360 HB3 -0.15 0.20 0.14 -0.04 1.80 1.94 2dgwA15 ARG 360 HG2 -0.01 0.19 -0.37 -0.04 1.67 1.44 2dgwA15 ARG 360 HG3 -0.06 -0.10 -0.12 -0.04 1.67 1.35 2dgwA15 ARG 360 HD2 0.01 0.06 0.05 -0.04 3.22 3.30 2dgwA15 ARG 360 HD3 0.08 -0.04 0.14 -0.04 3.22 3.36 2dgwA15 TYR 361 H 0.07 0.12 0.15 -0.55 8.29 8.07 2dgwA15 TYR 361 HA -0.42 0.27 0.79 -0.75 4.56 4.45 2dgwA15 TYR 361 HB2 -0.31 0.05 0.13 -0.04 3.06 2.89 2dgwA15 TYR 361 HB3 -0.19 -0.04 0.08 -0.04 2.98 2.79 2dgwA15 TYR 361 HD2 -0.09 0.03 -0.07 -0.04 7.15 6.98 2dgwA15 TYR 361 HE2 -0.03 -0.01 -0.08 -0.04 6.85 6.69 2dgwA15 ILE 362 H -0.15 0.33 0.26 -0.55 8.25 8.15 2dgwA15 ILE 362 HA -0.41 0.41 0.91 -0.75 4.18 4.34 2dgwA15 ILE 362 HB -0.43 -0.02 -0.07 -0.04 1.89 1.34 2dgwA15 ILE 362 HG12 -0.32 -0.06 -0.83 -0.04 1.49 0.24 2dgwA15 ILE 362 HG13 -0.54 -0.04 -0.25 -0.04 1.21 0.34 2dgwA15 ILE 362 HG23 -0.69 -0.00 -0.04 -0.04 0.93 0.15 2dgwA15 ILE 362 HD13 -0.38 0.01 -0.23 -0.04 0.88 0.23 2dgwA15 GLU 363 H -0.20 0.27 0.24 -0.55 8.60 8.37 2dgwA15 GLU 363 HA -0.17 0.06 0.87 -0.75 4.29 4.29 2dgwA15 GLU 363 HB2 0.25 -0.06 0.05 -0.04 2.09 2.29 2dgwA15 GLU 363 HB3 -0.22 0.07 0.02 -0.04 1.99 1.82 2dgwA15 GLU 363 HG2 0.10 0.21 -0.06 -0.04 2.34 2.55 2dgwA15 GLU 363 HG3 0.35 -0.05 -0.40 -0.04 2.34 2.21 2dgwA15 VAL 364 H -0.28 0.15 0.19 -0.55 8.24 7.75 2dgwA15 VAL 364 HA -0.21 0.41 0.89 -0.75 4.13 4.47 2dgwA15 VAL 364 HB -0.09 0.01 0.02 -0.04 2.12 2.02 2dgwA15 VAL 364 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.77 2dgwA15 VAL 364 HG23 0.23 0.04 -0.06 -0.04 0.95 1.12 2dgwA15 PHE 365 H 0.04 0.38 0.35 -0.55 8.34 8.56 2dgwA15 PHE 365 HA 0.07 0.13 0.86 -0.75 4.62 4.92 2dgwA15 PHE 365 HB2 0.10 -0.06 0.06 -0.04 3.15 3.21 2dgwA15 PHE 365 HB3 0.08 0.03 0.05 -0.04 3.06 3.18 2dgwA15 PHE 365 HD2 0.08 -0.04 -0.08 -0.04 7.28 7.19 2dgwA15 PHE 365 HE2 0.05 -0.05 -0.06 -0.04 7.38 7.28 2dgwA15 PHE 365 HZ 0.07 -0.04 -0.08 -0.04 7.32 7.23 2dgwA15 ARG 366 H 0.16 0.15 0.15 -0.55 8.46 8.37 2dgwA15 ARG 366 HA 0.13 0.10 0.56 -0.75 4.34 4.38 2dgwA15 ARG 366 HB2 0.09 0.01 0.14 -0.04 1.90 2.10 2dgwA15 ARG 366 HB3 0.08 -0.04 -0.03 -0.04 1.80 1.77 2dgwA15 ARG 366 HG2 0.05 0.01 -0.07 -0.04 1.67 1.62 2dgwA15 ARG 366 HG3 0.04 0.03 -0.05 -0.04 1.67 1.65 2dgwA15 ARG 366 HD2 -0.00 0.03 -0.10 -0.04 3.22 3.11 2dgwA15 ARG 366 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 2dgwA15 GLU 367 H 0.12 0.40 0.21 -0.55 8.60 8.79 2dgwA15 GLU 367 HA 0.08 0.10 0.93 -0.75 4.29 4.65 2dgwA15 GLU 367 HB2 0.09 0.21 0.20 -0.04 2.09 2.55 2dgwA15 GLU 367 HB3 0.04 -0.21 0.13 -0.04 1.99 1.92 2dgwA15 GLU 367 HG2 0.24 0.11 -0.39 -0.04 2.34 2.26 2dgwA15 GLU 367 HG3 0.36 -0.05 -0.14 -0.04 2.34 2.47 2dgwA15 LYS 368 H 0.05 0.16 -0.04 -0.55 8.42 8.04 2dgwA15 LYS 368 HA 0.04 0.15 0.33 -0.75 4.32 4.08 2dgwA15 LYS 368 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 2dgwA15 LYS 368 HB3 0.03 -0.06 0.11 -0.04 1.79 1.82 2dgwA15 LYS 368 HG2 0.00 0.09 -0.24 -0.04 1.46 1.27 2dgwA15 LYS 368 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2dgwA15 LYS 368 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 2dgwA15 LYS 368 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.65 2dgwA15 LYS 368 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2dgwA15 LYS 368 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2dgwA15 SER 369 H 0.01 -0.04 -0.13 -0.55 8.46 7.76 2dgwA15 SER 369 HA -0.02 0.18 0.53 -0.75 4.49 4.42 2dgwA15 SER 369 HB2 -0.01 -0.09 0.05 -0.04 3.95 3.86 2dgwA15 SER 369 HB3 -0.02 0.05 -0.11 -0.04 3.93 3.81 2dgwA15 GLY 370 H -0.02 -0.09 -0.19 -0.55 8.43 7.58 2dgwA15 GLY 370 HA2 -0.14 -0.02 0.32 -0.51 4.01 3.66 2dgwA15 GLY 370 HA3 -0.12 0.16 0.37 -0.51 4.01 3.90 2dgwA15 PRO 371 HA -0.05 0.11 0.29 -0.51 4.44 4.27 2dgwA15 PRO 371 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2dgwA15 PRO 371 HB3 -0.02 0.02 0.05 -0.04 2.02 2.03 2dgwA15 PRO 371 HG2 0.05 0.05 -0.05 -0.04 2.03 2.04 2dgwA15 PRO 371 HG3 0.04 0.05 0.01 -0.04 2.03 2.09 2dgwA15 PRO 371 HD2 -0.11 0.11 0.14 -0.04 3.68 3.79 2dgwA15 PRO 371 HD3 -0.02 0.04 0.09 -0.04 3.65 3.72 2dgwA15 SER 372 H -0.30 0.00 -0.72 -0.55 8.46 6.91 2dgwA15 SER 372 HA -0.09 0.04 0.47 -0.75 4.49 4.16 2dgwA15 SER 372 HB2 -0.58 -0.03 -0.01 -0.04 3.95 3.30 2dgwA15 SER 372 HB3 -0.22 0.06 -0.13 -0.04 3.93 3.60 2dgwA15 SER 373 H -0.04 0.16 0.18 -0.55 8.46 8.21 2dgwA15 SER 373 HA -0.05 0.02 0.33 -0.75 4.49 4.04 2dgwA15 SER 373 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.89 2dgwA15 SER 373 HB3 -0.03 0.06 0.14 -0.04 3.93 4.06 2dgwA15 GLY 374 H -0.04 0.14 0.11 -0.55 8.43 8.09 2dgwA15 GLY 374 HA2 -0.03 0.18 0.48 -0.51 4.01 4.13 2dgwA15 GLY 374 HA3 -0.04 0.04 0.19 -0.51 4.01 3.69