============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 30 1.000 1.822 1.316 -3.279 -99.200 -91.000 HIS 31 0.900 9.963 4.750 -1.598 -99.200 -91.000 TRP 47 1.040 -1.733 2.125 3.455 -99.200 -91.000 TRP6 47 1.020 -0.869 1.549 1.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ke1A9 GLY 289 HA2 0.00 0.01 0.13 -0.51 4.01 3.64 2ke1A9 GLY 289 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 2ke1A9 ALA 290 H 0.00 0.12 0.07 -0.55 8.40 8.05 2ke1A9 ALA 290 HA 0.00 0.25 0.77 -0.75 4.34 4.61 2ke1A9 ALA 290 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 2ke1A9 MET 291 H 0.00 0.11 -0.36 -0.55 8.47 7.67 2ke1A9 MET 291 HA 0.00 0.18 0.69 -0.75 4.52 4.64 2ke1A9 MET 291 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 2ke1A9 MET 291 HB3 0.00 0.02 0.17 -0.04 2.03 2.18 2ke1A9 MET 291 HG2 0.00 -0.10 -0.05 -0.04 2.63 2.44 2ke1A9 MET 291 HG3 0.00 0.00 0.02 -0.04 2.56 2.54 2ke1A9 MET 291 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 2ke1A9 ALA 292 H 0.01 0.48 -0.46 -0.55 8.40 7.88 2ke1A9 ALA 292 HA 0.01 0.08 0.50 -0.75 4.34 4.18 2ke1A9 ALA 292 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 2ke1A9 GLN 293 H 0.01 0.07 0.10 -0.55 8.47 8.11 2ke1A9 GLN 293 HA 0.01 0.13 0.70 -0.75 4.36 4.45 2ke1A9 GLN 293 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 2ke1A9 GLN 293 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 2ke1A9 GLN 293 HG2 0.04 0.37 0.01 -0.04 2.40 2.78 2ke1A9 GLN 293 HG3 0.03 -0.00 -0.00 -0.04 2.39 2.37 2ke1A9 GLN 293 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 2ke1A9 GLN 293 HE22 0.03 0.01 -0.09 -0.04 7.69 7.60 2ke1A9 LYS 294 H 0.01 0.20 0.15 -0.55 8.42 8.23 2ke1A9 LYS 294 HA 0.00 0.18 0.89 -0.75 4.32 4.64 2ke1A9 LYS 294 HB2 0.00 0.08 -0.05 -0.04 1.87 1.86 2ke1A9 LYS 294 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2ke1A9 LYS 294 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.29 2ke1A9 LYS 294 HG3 -0.01 -0.03 -0.47 -0.04 1.46 0.91 2ke1A9 LYS 294 HD2 -0.01 -0.08 0.10 -0.04 1.69 1.66 2ke1A9 LYS 294 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 2ke1A9 LYS 294 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.82 2ke1A9 LYS 294 HE3 -0.02 0.08 -0.20 -0.04 2.99 2.81 2ke1A9 ASN 295 H -0.00 0.20 0.13 -0.55 8.53 8.31 2ke1A9 ASN 295 HA -0.00 0.34 1.09 -0.75 4.76 5.43 2ke1A9 ASN 295 HB2 -0.02 0.04 -0.05 -0.04 2.88 2.81 2ke1A9 ASN 295 HB3 0.01 0.05 -0.07 -0.04 2.79 2.74 2ke1A9 ASN 295 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.94 2ke1A9 ASN 295 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.66 2ke1A9 GLU 296 H -0.05 0.67 0.27 -0.55 8.60 8.95 2ke1A9 GLU 296 HA -0.04 0.10 0.63 -0.75 4.29 4.23 2ke1A9 GLU 296 HB2 -0.11 -0.07 0.19 -0.04 2.09 2.07 2ke1A9 GLU 296 HB3 -0.07 -0.02 0.10 -0.04 1.99 1.96 2ke1A9 GLU 296 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.18 2ke1A9 GLU 296 HG3 -0.05 0.17 -0.23 -0.04 2.34 2.19 2ke1A9 ASP 297 H -0.04 0.15 0.15 -0.55 8.40 8.11 2ke1A9 ASP 297 HA -0.05 0.15 0.42 -0.75 4.63 4.38 2ke1A9 ASP 297 HB2 -0.03 -0.00 0.08 -0.04 2.71 2.72 2ke1A9 ASP 297 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.79 2ke1A9 GLU 298 H -0.09 0.09 -0.59 -0.55 8.60 7.48 2ke1A9 GLU 298 HA -0.06 0.30 0.63 -0.75 4.29 4.41 2ke1A9 GLU 298 HB2 -0.03 0.01 -0.25 -0.04 2.09 1.78 2ke1A9 GLU 298 HB3 -0.02 0.08 -0.28 -0.04 1.99 1.73 2ke1A9 GLU 298 HG2 -0.03 0.05 -0.13 -0.04 2.34 2.19 2ke1A9 GLU 298 HG3 -0.05 -0.20 -0.10 -0.04 2.34 1.95 2ke1A9 CYS 299 H -0.07 0.82 0.11 -0.55 8.50 8.81 2ke1A9 CYS 299 HA -0.28 0.56 0.54 -0.75 4.58 4.64 2ke1A9 CYS 299 HB2 -0.49 0.13 -0.11 -0.04 2.97 2.46 2ke1A9 CYS 299 HB3 0.08 -0.18 0.13 -0.04 2.97 2.97 2ke1A9 ALA 300 H -0.42 0.45 0.33 -0.55 8.40 8.20 2ke1A9 ALA 300 HA -0.07 0.12 0.34 -0.75 4.34 3.97 2ke1A9 ALA 300 HB3 -0.09 0.00 0.11 -0.04 1.41 1.39 2ke1A9 VAL 301 H 0.08 -0.11 -0.47 -0.55 8.24 7.19 2ke1A9 VAL 301 HA 0.11 0.20 0.58 -0.75 4.13 4.27 2ke1A9 VAL 301 HB 0.17 -0.21 0.12 -0.04 2.12 2.15 2ke1A9 VAL 301 HG13 0.09 0.04 -0.10 -0.04 0.97 0.96 2ke1A9 VAL 301 HG23 0.25 0.02 -0.11 -0.04 0.95 1.06 2ke1A9 CYS 302 H 0.11 -0.05 0.03 -0.55 8.50 8.04 2ke1A9 CYS 302 HA 0.04 0.31 0.80 -0.75 4.58 4.98 2ke1A9 CYS 302 HB2 0.03 0.05 0.12 -0.04 2.97 3.14 2ke1A9 CYS 302 HB3 0.05 0.07 -0.02 -0.04 2.97 3.02 2ke1A9 ARG 303 H 0.04 0.28 -0.12 -0.55 8.46 8.11 2ke1A9 ARG 303 HA -0.00 0.14 0.24 -0.75 4.34 3.97 2ke1A9 ARG 303 HB2 0.02 0.18 0.07 -0.04 1.90 2.12 2ke1A9 ARG 303 HB3 0.00 -0.05 0.13 -0.04 1.80 1.84 2ke1A9 ARG 303 HG2 0.02 -0.02 -0.47 -0.04 1.67 1.15 2ke1A9 ARG 303 HG3 0.01 -0.01 -0.13 -0.04 1.67 1.50 2ke1A9 ARG 303 HD2 -0.01 0.09 -0.08 -0.04 3.22 3.18 2ke1A9 ARG 303 HD3 0.00 0.04 -0.10 -0.04 3.22 3.12 2ke1A9 ASP 304 H 0.11 -0.15 -0.37 -0.55 8.40 7.44 2ke1A9 ASP 304 HA 0.06 0.20 0.64 -0.75 4.63 4.78 2ke1A9 ASP 304 HB2 0.12 -0.14 -0.01 -0.04 2.71 2.63 2ke1A9 ASP 304 HB3 0.15 0.14 -0.03 -0.04 2.70 2.92 2ke1A9 GLY 305 H 0.08 0.14 0.16 -0.55 8.43 8.26 2ke1A9 GLY 305 HA2 0.04 0.22 0.84 -0.51 4.01 4.60 2ke1A9 GLY 305 HA3 0.04 0.09 0.38 -0.51 4.01 4.02 2ke1A9 GLY 306 H 0.04 0.26 0.12 -0.55 8.43 8.31 2ke1A9 GLY 306 HA2 0.05 0.05 0.30 -0.51 4.01 3.89 2ke1A9 GLY 306 HA3 0.13 0.17 0.96 -0.51 4.01 4.76 2ke1A9 GLU 307 H 0.10 0.14 0.08 -0.55 8.60 8.38 2ke1A9 GLU 307 HA 0.01 0.11 0.58 -0.75 4.29 4.23 2ke1A9 GLU 307 HB2 0.08 -0.08 0.22 -0.04 2.09 2.27 2ke1A9 GLU 307 HB3 0.01 0.07 0.07 -0.04 1.99 2.10 2ke1A9 GLU 307 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2ke1A9 GLU 307 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 2ke1A9 LEU 308 H -0.04 0.28 0.27 -0.55 8.37 8.33 2ke1A9 LEU 308 HA -0.22 0.28 0.64 -0.75 4.35 4.29 2ke1A9 LEU 308 HB2 -0.09 0.03 0.02 -0.04 1.64 1.56 2ke1A9 LEU 308 HB3 -0.16 -0.06 -0.14 -0.04 1.64 1.24 2ke1A9 LEU 308 HG -0.13 -0.01 -0.43 -0.04 1.64 1.03 2ke1A9 LEU 308 HD13 -0.09 0.10 -0.19 -0.04 0.93 0.70 2ke1A9 LEU 308 HD23 -0.48 0.01 -0.50 -0.04 0.89 -0.12 2ke1A9 ILE 309 H -0.17 0.56 0.27 -0.55 8.25 8.35 2ke1A9 ILE 309 HA -0.17 0.18 0.86 -0.75 4.18 4.30 2ke1A9 ILE 309 HB -0.29 0.04 -0.07 -0.04 1.89 1.53 2ke1A9 ILE 309 HG12 -1.05 -0.01 -0.32 -0.04 1.49 0.07 2ke1A9 ILE 309 HG13 -0.40 0.08 0.01 -0.04 1.21 0.86 2ke1A9 ILE 309 HG23 -0.42 0.01 -0.06 -0.04 0.93 0.42 2ke1A9 ILE 309 HD13 -1.04 -0.01 -0.02 -0.04 0.88 -0.23 2ke1A9 CYS 310 H -0.05 0.19 0.08 -0.55 8.50 8.17 2ke1A9 CYS 310 HA 0.13 0.23 0.97 -0.75 4.58 5.16 2ke1A9 CYS 310 HB2 -0.01 -0.08 -0.03 -0.04 2.97 2.81 2ke1A9 CYS 310 HB3 0.03 -0.02 0.03 -0.04 2.97 2.97 2ke1A9 CYS 311 H 0.38 0.48 0.23 -0.55 8.50 9.05 2ke1A9 CYS 311 HA 0.74 0.08 0.40 -0.75 4.58 5.04 2ke1A9 CYS 311 HB2 0.46 -0.07 0.10 -0.04 2.97 3.42 2ke1A9 CYS 311 HB3 0.25 0.27 0.22 -0.04 2.97 3.68 2ke1A9 ASP 312 H 0.16 0.72 0.36 -0.55 8.40 9.08 2ke1A9 ASP 312 HA 0.09 0.13 0.57 -0.75 4.63 4.66 2ke1A9 ASP 312 HB2 0.07 -0.05 0.18 -0.04 2.71 2.87 2ke1A9 ASP 312 HB3 0.03 -0.09 0.20 -0.04 2.70 2.79 2ke1A9 GLY 313 H 0.02 0.07 0.07 -0.55 8.43 8.04 2ke1A9 GLY 313 HA2 0.02 0.17 0.37 -0.51 4.01 4.07 2ke1A9 GLY 313 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 2ke1A9 CYS 314 H 0.07 0.06 -0.57 -0.55 8.50 7.51 2ke1A9 CYS 314 HA 0.04 0.29 0.97 -0.75 4.58 5.13 2ke1A9 CYS 314 HB2 0.11 -0.12 0.10 -0.04 2.97 3.01 2ke1A9 CYS 314 HB3 0.08 -0.02 0.07 -0.04 2.97 3.06 2ke1A9 PRO 315 HA 0.03 0.43 0.46 -0.51 4.44 4.85 2ke1A9 PRO 315 HB2 -0.01 -0.08 -0.04 -0.04 2.28 2.11 2ke1A9 PRO 315 HB3 0.00 0.16 0.06 -0.04 2.02 2.20 2ke1A9 PRO 315 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 2ke1A9 PRO 315 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2ke1A9 PRO 315 HD2 0.02 0.02 0.20 -0.04 3.68 3.89 2ke1A9 PRO 315 HD3 0.03 0.23 0.28 -0.04 3.65 4.15 2ke1A9 ARG 316 H 0.04 -0.00 -0.40 -0.55 8.46 7.55 2ke1A9 ARG 316 HA -0.16 0.03 0.47 -0.75 4.34 3.92 2ke1A9 ARG 316 HB2 0.09 -0.08 0.09 -0.04 1.90 1.95 2ke1A9 ARG 316 HB3 -0.66 0.03 -0.01 -0.04 1.80 1.11 2ke1A9 ARG 316 HG2 -0.11 0.06 0.07 -0.04 1.67 1.65 2ke1A9 ARG 316 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 2ke1A9 ARG 316 HD2 0.17 -0.09 0.03 -0.04 3.22 3.30 2ke1A9 ARG 316 HD3 -0.08 0.00 0.05 -0.04 3.22 3.15 2ke1A9 ALA 317 H -0.28 0.20 0.32 -0.55 8.40 8.09 2ke1A9 ALA 317 HA -0.08 0.27 0.83 -0.75 4.34 4.60 2ke1A9 ALA 317 HB3 -0.15 0.01 -0.06 -0.04 1.41 1.17 2ke1A9 PHE 318 H -0.04 0.52 0.19 -0.55 8.34 8.46 2ke1A9 PHE 318 HA -0.12 -0.03 0.93 -0.75 4.62 4.65 2ke1A9 PHE 318 HB2 -0.17 0.12 -0.02 -0.04 3.15 3.03 2ke1A9 PHE 318 HB3 -0.01 -0.02 0.10 -0.04 3.06 3.10 2ke1A9 PHE 318 HD2 0.07 0.14 -0.04 -0.04 7.28 7.41 2ke1A9 PHE 318 HE2 0.25 0.05 -0.05 -0.04 7.38 7.59 2ke1A9 PHE 318 HZ 0.13 -0.07 0.00 -0.04 7.32 7.34 2ke1A9 HIS 319 H 0.14 0.06 0.14 -0.55 8.41 8.21 2ke1A9 HIS 319 HA -0.02 0.43 0.98 -0.75 4.63 5.28 2ke1A9 HIS 319 HB2 0.03 -0.07 0.09 -0.04 3.26 3.28 2ke1A9 HIS 319 HB3 0.00 -0.02 0.04 -0.04 3.20 3.18 2ke1A9 HIS 319 HD2 -0.02 0.19 -0.12 -0.04 6.97 6.98 2ke1A9 HIS 319 HE1 -0.01 -0.10 -0.52 -0.04 7.75 7.08 2ke1A9 LEU 320 H 0.07 0.28 0.13 -0.55 8.37 8.31 2ke1A9 LEU 320 HA -0.05 0.05 0.30 -0.75 4.35 3.88 2ke1A9 LEU 320 HB2 0.00 -0.12 0.16 -0.04 1.64 1.64 2ke1A9 LEU 320 HB3 -0.02 0.65 0.10 -0.04 1.64 2.33 2ke1A9 LEU 320 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 2ke1A9 LEU 320 HD13 -0.03 0.00 -0.21 -0.04 0.93 0.65 2ke1A9 LEU 320 HD23 -0.14 -0.01 -0.15 -0.04 0.89 0.55 2ke1A9 ALA 321 H 0.04 0.06 -0.05 -0.55 8.40 7.90 2ke1A9 ALA 321 HA 0.02 0.14 0.31 -0.75 4.34 4.06 2ke1A9 ALA 321 HB3 0.01 0.01 0.05 -0.04 1.41 1.43 2ke1A9 CYS 322 H 0.09 -0.03 -0.56 -0.55 8.50 7.45 2ke1A9 CYS 322 HA 0.06 0.14 0.49 -0.75 4.58 4.51 2ke1A9 CYS 322 HB2 0.19 -0.07 0.10 -0.04 2.97 3.15 2ke1A9 CYS 322 HB3 0.14 -0.04 0.06 -0.04 2.97 3.09 2ke1A9 LEU 323 H 0.07 0.29 -0.21 -0.55 8.37 7.97 2ke1A9 LEU 323 HA 0.04 -0.05 0.39 -0.75 4.35 3.97 2ke1A9 LEU 323 HB2 0.03 0.10 0.13 -0.04 1.64 1.86 2ke1A9 LEU 323 HB3 0.04 0.12 -0.10 -0.04 1.64 1.66 2ke1A9 LEU 323 HG 0.04 -0.02 0.00 -0.04 1.64 1.62 2ke1A9 LEU 323 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.74 2ke1A9 LEU 323 HD23 -0.38 -0.01 -0.01 -0.04 0.89 0.45 2ke1A9 SER 324 H 0.01 0.11 0.00 -0.55 8.46 8.03 2ke1A9 SER 324 HA 0.02 0.10 0.56 -0.75 4.49 4.42 2ke1A9 SER 324 HB2 0.02 0.11 -0.12 -0.04 3.95 3.93 2ke1A9 SER 324 HB3 0.01 -0.06 0.13 -0.04 3.93 3.97 2ke1A9 PRO 325 HA 0.02 0.12 0.32 -0.51 4.44 4.39 2ke1A9 PRO 325 HB2 0.03 0.05 -0.09 -0.04 2.28 2.22 2ke1A9 PRO 325 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2ke1A9 PRO 325 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2ke1A9 PRO 325 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 2ke1A9 PRO 325 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 2ke1A9 PRO 325 HD3 -0.00 0.14 0.39 -0.04 3.65 4.13 2ke1A9 PRO 326 HA 0.03 0.07 0.34 -0.51 4.44 4.37 2ke1A9 PRO 326 HB2 0.02 -0.10 -0.11 -0.04 2.28 2.04 2ke1A9 PRO 326 HB3 0.02 0.04 0.14 -0.04 2.02 2.19 2ke1A9 PRO 326 HG2 0.02 -0.07 0.08 -0.04 2.03 2.02 2ke1A9 PRO 326 HG3 0.02 0.31 0.13 -0.04 2.03 2.44 2ke1A9 PRO 326 HD2 0.02 0.03 0.15 -0.04 3.68 3.84 2ke1A9 PRO 326 HD3 0.02 0.04 0.23 -0.04 3.65 3.90 2ke1A9 LEU 327 H 0.01 0.30 0.23 -0.55 8.37 8.37 2ke1A9 LEU 327 HA 0.03 0.09 0.73 -0.75 4.35 4.44 2ke1A9 LEU 327 HB2 -0.07 -0.06 0.17 -0.04 1.64 1.64 2ke1A9 LEU 327 HB3 -0.04 0.16 0.04 -0.04 1.64 1.76 2ke1A9 LEU 327 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 2ke1A9 LEU 327 HD13 0.12 0.01 0.02 -0.04 0.93 1.04 2ke1A9 LEU 327 HD23 0.22 0.01 -0.08 -0.04 0.89 1.00 2ke1A9 ARG 328 H 0.01 0.19 0.15 -0.55 8.46 8.26 2ke1A9 ARG 328 HA -0.00 0.12 0.55 -0.75 4.34 4.25 2ke1A9 ARG 328 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 2ke1A9 ARG 328 HB3 0.01 0.05 0.04 -0.04 1.80 1.86 2ke1A9 ARG 328 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 2ke1A9 ARG 328 HG3 0.00 0.02 -0.29 -0.04 1.67 1.36 2ke1A9 ARG 328 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 2ke1A9 ARG 328 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2ke1A9 GLU 329 H -0.01 0.09 -0.12 -0.55 8.60 8.02 2ke1A9 GLU 329 HA -0.02 0.18 0.78 -0.75 4.29 4.48 2ke1A9 GLU 329 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.07 2ke1A9 GLU 329 HB3 0.00 0.04 -0.24 -0.04 1.99 1.75 2ke1A9 GLU 329 HG2 0.01 -0.12 -0.03 -0.04 2.34 2.16 2ke1A9 GLU 329 HG3 0.01 0.03 -0.39 -0.04 2.34 1.94 2ke1A9 ILE 330 H -0.02 0.14 0.07 -0.55 8.25 7.89 2ke1A9 ILE 330 HA -0.09 0.16 0.75 -0.75 4.18 4.24 2ke1A9 ILE 330 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 2ke1A9 ILE 330 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 2ke1A9 ILE 330 HG13 -0.05 0.02 -0.00 -0.04 1.21 1.14 2ke1A9 ILE 330 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.73 2ke1A9 ILE 330 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 2ke1A9 PRO 331 HA 0.04 0.01 0.33 -0.51 4.44 4.31 2ke1A9 PRO 331 HB2 0.16 0.03 -0.14 -0.04 2.28 2.29 2ke1A9 PRO 331 HB3 0.14 0.03 -0.01 -0.04 2.02 2.14 2ke1A9 PRO 331 HG2 0.10 0.01 0.06 -0.04 2.03 2.15 2ke1A9 PRO 331 HG3 0.18 0.04 0.05 -0.04 2.03 2.27 2ke1A9 PRO 331 HD2 -0.15 0.06 0.22 -0.04 3.68 3.77 2ke1A9 PRO 331 HD3 -0.09 0.42 0.34 -0.04 3.65 4.28 2ke1A9 SER 332 H 0.04 0.12 0.06 -0.55 8.46 8.14 2ke1A9 SER 332 HA 0.03 0.17 0.55 -0.75 4.49 4.49 2ke1A9 SER 332 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 2ke1A9 SER 332 HB3 0.02 -0.02 0.21 -0.04 3.93 4.09 2ke1A9 GLY 333 H 0.07 0.60 -0.34 -0.55 8.43 8.21 2ke1A9 GLY 333 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 2ke1A9 GLY 333 HA3 0.05 0.05 0.37 -0.51 4.01 3.98 2ke1A9 THR 334 H 0.05 0.13 0.09 -0.55 8.28 8.00 2ke1A9 THR 334 HA 0.10 0.07 0.52 -0.75 4.39 4.32 2ke1A9 THR 334 HB 0.03 -0.00 0.00 -0.04 4.32 4.30 2ke1A9 THR 334 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 2ke1A9 TRP 335 H 0.26 0.19 0.29 -0.55 7.97 8.16 2ke1A9 TRP 335 HA -0.00 0.18 0.80 -0.75 4.62 4.84 2ke1A9 TRP 335 HB2 0.01 0.10 0.04 -0.04 3.23 3.34 2ke1A9 TRP 335 HB3 0.02 0.08 0.06 -0.04 3.23 3.35 2ke1A9 TRP 335 HD1 -0.01 0.01 0.01 -0.04 7.22 7.18 2ke1A9 TRP 335 HE1 -0.05 0.02 -0.02 -0.04 10.20 10.12 2ke1A9 TRP 335 HE3 0.07 -0.00 -0.58 -0.04 7.59 7.04 2ke1A9 TRP 335 HZ2 -0.23 0.01 -0.05 -0.04 7.44 7.12 2ke1A9 TRP 335 HZ3 0.30 -0.01 -0.16 -0.04 7.13 7.22 2ke1A9 TRP 335 HH2 -0.92 -0.11 -0.07 -0.04 7.19 6.04 2ke1A9 ARG 336 H -1.21 0.28 0.16 -0.55 8.46 7.14 2ke1A9 ARG 336 HA -0.42 -0.01 1.01 -0.75 4.34 4.17 2ke1A9 ARG 336 HB2 -0.43 0.07 0.06 -0.04 1.90 1.56 2ke1A9 ARG 336 HB3 -0.34 -0.02 -0.03 -0.04 1.80 1.37 2ke1A9 ARG 336 HG2 -0.15 -0.07 -0.06 -0.04 1.67 1.34 2ke1A9 ARG 336 HG3 -0.17 0.04 -0.40 -0.04 1.67 1.09 2ke1A9 ARG 336 HD2 -0.14 0.05 -0.09 -0.04 3.22 3.00 2ke1A9 ARG 336 HD3 -0.14 0.00 -0.17 -0.04 3.22 2.88 2ke1A9 CYS 337 H -0.42 0.04 0.17 -0.55 8.50 7.75 2ke1A9 CYS 337 HA -0.92 0.25 0.59 -0.75 4.58 3.74 2ke1A9 CYS 337 HB2 0.07 -0.03 0.17 -0.04 2.97 3.13 2ke1A9 CYS 337 HB3 0.30 0.14 0.11 -0.04 2.97 3.48 2ke1A9 SER 338 H -0.21 0.19 0.15 -0.55 8.46 8.04 2ke1A9 SER 338 HA -0.15 0.16 0.32 -0.75 4.49 4.07 2ke1A9 SER 338 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 2ke1A9 SER 338 HB3 -0.05 0.09 0.06 -0.04 3.93 4.00 2ke1A9 SER 339 H -0.03 0.05 -0.21 -0.55 8.46 7.72 2ke1A9 SER 339 HA -0.02 0.13 0.32 -0.75 4.49 4.16 2ke1A9 SER 339 HB2 -0.00 -0.07 0.02 -0.04 3.95 3.86 2ke1A9 SER 339 HB3 -0.00 0.09 0.02 -0.04 3.93 4.00 2ke1A9 CYS 340 H -0.10 0.05 -0.25 -0.55 8.50 7.66 2ke1A9 CYS 340 HA -0.06 0.10 0.40 -0.75 4.58 4.27 2ke1A9 CYS 340 HB2 -0.20 0.04 0.08 -0.04 2.97 2.85 2ke1A9 CYS 340 HB3 -0.11 0.06 0.00 -0.04 2.97 2.88 2ke1A9 LEU 341 H -0.17 0.47 -0.22 -0.55 8.37 7.90 2ke1A9 LEU 341 HA -0.12 0.03 0.29 -0.75 4.35 3.80 2ke1A9 LEU 341 HB2 -0.13 0.07 0.06 -0.04 1.64 1.60 2ke1A9 LEU 341 HB3 -0.11 0.00 0.01 -0.04 1.64 1.50 2ke1A9 LEU 341 HG -0.32 0.13 -0.24 -0.04 1.64 1.17 2ke1A9 LEU 341 HD13 -0.22 -0.00 -0.09 -0.04 0.93 0.58 2ke1A9 LEU 341 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.58 2ke1A9 GLN 342 H -0.07 0.43 -0.36 -0.55 8.47 7.93 2ke1A9 GLN 342 HA -0.04 0.06 0.43 -0.75 4.36 4.05 2ke1A9 GLN 342 HB2 -0.04 -0.01 0.08 -0.04 2.15 2.14 2ke1A9 GLN 342 HB3 -0.03 0.11 0.12 -0.04 2.02 2.18 2ke1A9 GLN 342 HG2 -0.02 -0.00 -0.13 -0.04 2.40 2.20 2ke1A9 GLN 342 HG3 -0.02 -0.01 0.07 -0.04 2.39 2.38 2ke1A9 GLN 342 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2ke1A9 GLN 342 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2ke1A9 ALA 343 H -0.05 0.34 -0.38 -0.55 8.40 7.76 2ke1A9 ALA 343 HA -0.03 0.09 0.38 -0.75 4.34 4.03 2ke1A9 ALA 343 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2ke1A9 THR 344 H -0.04 0.33 -0.77 -0.55 8.28 7.25 2ke1A9 THR 344 HA -0.03 0.02 0.45 -0.75 4.39 4.07 2ke1A9 THR 344 HB -0.03 -0.05 0.20 -0.04 4.32 4.40 2ke1A9 THR 344 HG23 -0.06 0.01 0.01 -0.04 1.22 1.14 2ke1A9 VAL 345 H -0.02 0.44 -0.76 -0.55 8.24 7.34 2ke1A9 VAL 345 HA -0.02 0.17 0.81 -0.75 4.13 4.35 2ke1A9 VAL 345 HB -0.01 0.03 0.00 -0.04 2.12 2.10 2ke1A9 VAL 345 HG13 -0.01 -0.01 0.11 -0.04 0.97 1.01 2ke1A9 VAL 345 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 2ke1A9 GLN 346 H -0.02 0.11 -0.02 -0.55 8.47 8.00 2ke1A9 GLN 346 HA -0.01 -0.01 0.35 -0.75 4.36 3.93 2ke1A9 GLN 346 HB2 -0.01 0.30 0.17 -0.04 2.15 2.57 2ke1A9 GLN 346 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 2ke1A9 GLN 346 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2ke1A9 GLN 346 HG3 -0.01 0.00 -0.30 -0.04 2.39 2.04 2ke1A9 GLN 346 HE21 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2ke1A9 GLN 346 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 2ke1A9 GLU 347 H -0.01 0.14 0.04 -0.55 8.60 8.23 2ke1A9 GLU 347 HA -0.01 0.13 0.64 -0.75 4.29 4.30 2ke1A9 GLU 347 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 2ke1A9 GLU 347 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2ke1A9 GLU 347 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.28 2ke1A9 GLU 347 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 2ke1A9 VAL 348 H -0.01 0.36 0.08 -0.55 8.24 8.12 2ke1A9 VAL 348 HA -0.01 0.02 0.28 -0.75 4.13 3.67 2ke1A9 VAL 348 HB -0.01 -0.01 0.06 -0.04 2.12 2.12 2ke1A9 VAL 348 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.78 2ke1A9 VAL 348 HG23 -0.00 -0.00 0.04 -0.04 0.95 0.94 2ke1A9 GLN 349 H -0.01 0.15 -0.28 -0.55 8.47 7.79 2ke1A9 GLN 349 HA -0.01 0.26 0.88 -0.75 4.36 4.74 2ke1A9 GLN 349 HB2 -0.01 0.10 -0.24 -0.04 2.15 1.96 2ke1A9 GLN 349 HB3 -0.01 -0.07 0.02 -0.04 2.02 1.93 2ke1A9 GLN 349 HG2 -0.01 -0.03 -0.25 -0.04 2.40 2.07 2ke1A9 GLN 349 HG3 -0.01 0.06 -0.07 -0.04 2.39 2.33 2ke1A9 GLN 349 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 2ke1A9 GLN 349 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2ke1A9 PRO 350 HA -0.00 0.06 0.50 -0.51 4.44 4.48 2ke1A9 PRO 350 HB2 -0.00 0.01 0.04 -0.04 2.28 2.29 2ke1A9 PRO 350 HB3 -0.00 0.02 0.05 -0.04 2.02 2.04 2ke1A9 PRO 350 HG2 -0.00 0.02 0.13 -0.04 2.03 2.13 2ke1A9 PRO 350 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2ke1A9 PRO 350 HD2 -0.00 0.16 0.12 -0.04 3.68 3.91 2ke1A9 PRO 350 HD3 -0.00 0.11 -0.26 -0.04 3.65 3.45 2ke1A9 ARG 351 H -0.01 0.27 0.23 -0.55 8.46 8.41 2ke1A9 ARG 351 HA -0.00 0.16 0.94 -0.75 4.34 4.68 2ke1A9 ARG 351 HB2 -0.01 0.09 0.07 -0.04 1.90 2.01 2ke1A9 ARG 351 HB3 -0.00 -0.06 -0.07 -0.04 1.80 1.63 2ke1A9 ARG 351 HG2 -0.00 0.05 -0.37 -0.04 1.67 1.30 2ke1A9 ARG 351 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.51 2ke1A9 ARG 351 HD2 -0.00 0.00 0.05 -0.04 3.22 3.22 2ke1A9 ARG 351 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.13 2ke1A9 ALA 352 H -0.00 0.20 0.03 -0.55 8.40 8.08 2ke1A9 ALA 352 HA -0.00 0.16 0.66 -0.75 4.34 4.40 2ke1A9 ALA 352 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2ke1A9 GLU 353 H -0.00 0.49 -0.13 -0.55 8.60 8.41 2ke1A9 GLU 353 HA -0.00 0.10 0.53 -0.75 4.29 4.16 2ke1A9 GLU 353 HB2 -0.00 0.01 -0.02 -0.04 2.09 2.03 2ke1A9 GLU 353 HB3 -0.00 0.04 0.01 -0.04 1.99 1.99 2ke1A9 GLU 353 HG2 -0.00 -0.09 -0.06 -0.04 2.34 2.15 2ke1A9 GLU 353 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 2ke1A9 GLU 354 H -0.00 0.12 0.05 -0.55 8.60 8.22 2ke1A9 GLU 354 HA -0.00 0.20 0.63 -0.75 4.29 4.37 2ke1A9 GLU 354 HB2 -0.00 -0.00 -0.04 -0.04 2.09 2.01 2ke1A9 GLU 354 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 2ke1A9 GLU 354 HG2 -0.00 0.09 -0.24 -0.04 2.34 2.14 2ke1A9 GLU 354 HG3 -0.00 0.13 -0.69 -0.04 2.34 1.73