============================================================================= 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. HIS 2 0.900 37.726 -0.722 20.463 -99.200 -91.000 HIS 7 0.900 19.484 0.607 25.757 -99.200 -91.000 PHE 9 1.000 15.715 -0.809 22.791 -99.200 -91.000 TYR 17 0.840 21.828 -0.041 17.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kz5B1 SER 272 HA 0.03 -0.00 0.14 -0.75 4.49 3.90 3kz5B1 SER 272 HB2 0.05 0.03 0.01 -0.04 3.95 3.99 3kz5B1 SER 272 HB3 0.04 0.00 0.04 -0.04 3.93 3.97 3kz5B1 HIS 273 H 0.52 0.23 0.11 -0.55 8.41 8.73 3kz5B1 HIS 273 HA 0.01 0.12 0.56 -0.75 4.63 4.56 3kz5B1 HIS 273 HB2 0.00 -0.00 0.15 -0.04 3.26 3.38 3kz5B1 HIS 273 HB3 0.00 -0.01 0.13 -0.04 3.20 3.28 3kz5B1 HIS 273 HD2 0.00 -0.01 -0.05 -0.04 6.97 6.87 3kz5B1 HIS 273 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 3kz5B1 MET 274 H -0.27 0.09 -0.46 -0.55 8.47 7.29 3kz5B1 MET 274 HA -0.17 0.21 0.80 -0.75 4.52 4.60 3kz5B1 MET 274 HB2 -0.18 0.02 0.06 -0.04 2.15 2.01 3kz5B1 MET 274 HB3 -0.14 -0.04 0.20 -0.04 2.03 2.01 3kz5B1 MET 274 HG2 -0.58 0.03 -0.12 -0.04 2.63 1.93 3kz5B1 MET 274 HG3 -0.78 -0.00 -0.02 -0.04 2.56 1.72 3kz5B1 MET 274 HE3 -0.07 0.00 0.01 -0.04 2.10 2.01 3kz5B1 SER 275 H -0.02 0.41 -0.36 -0.55 8.46 7.94 3kz5B1 SER 275 HA 0.02 0.10 0.57 -0.75 4.49 4.43 3kz5B1 SER 275 HB2 0.03 0.12 0.19 -0.04 3.95 4.25 3kz5B1 SER 275 HB3 -0.00 0.04 -0.15 -0.04 3.93 3.78 3kz5B1 SER 276 H 0.11 0.52 0.39 -0.55 8.46 8.93 3kz5B1 SER 276 HA 0.06 0.18 0.89 -0.75 4.49 4.86 3kz5B1 SER 276 HB2 0.18 -0.06 0.07 -0.04 3.95 4.10 3kz5B1 SER 276 HB3 0.10 0.00 -0.02 -0.04 3.93 3.97 3kz5B1 ARG 277 H 0.06 0.26 0.19 -0.55 8.46 8.42 3kz5B1 ARG 277 HA 0.04 0.34 1.13 -0.75 4.34 5.10 3kz5B1 ARG 277 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 3kz5B1 ARG 277 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.75 3kz5B1 ARG 277 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 3kz5B1 ARG 277 HG3 0.02 -0.02 -0.27 -0.04 1.67 1.36 3kz5B1 ARG 277 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.12 3kz5B1 ARG 277 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 3kz5B1 HIS 278 H 0.03 0.64 0.36 -0.55 8.41 8.90 3kz5B1 HIS 278 HA -0.12 0.16 1.01 -0.75 4.63 4.92 3kz5B1 HIS 278 HB2 -0.08 0.02 -0.29 -0.04 3.26 2.87 3kz5B1 HIS 278 HB3 -0.23 -0.04 -0.02 -0.04 3.20 2.86 3kz5B1 HIS 278 HD2 -1.89 -0.08 -0.35 -0.04 6.97 4.60 3kz5B1 HIS 278 HE1 -0.09 -0.01 -0.00 -0.04 7.75 7.60 3kz5B1 GLN 279 H -0.69 0.23 0.17 -0.55 8.47 7.63 3kz5B1 GLN 279 HA -0.21 0.18 1.12 -0.75 4.36 4.69 3kz5B1 GLN 279 HB2 -0.15 -0.03 0.01 -0.04 2.15 1.94 3kz5B1 GLN 279 HB3 -0.25 0.01 0.14 -0.04 2.02 1.88 3kz5B1 GLN 279 HG2 -0.09 -0.01 -0.44 -0.04 2.40 1.82 3kz5B1 GLN 279 HG3 -0.05 0.13 -0.07 -0.04 2.39 2.36 3kz5B1 GLN 279 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 3kz5B1 GLN 279 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.53 3kz5B1 PHE 280 H 0.04 0.57 0.37 -0.55 8.34 8.76 3kz5B1 PHE 280 HA 0.04 0.10 0.70 -0.75 4.62 4.71 3kz5B1 PHE 280 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 3kz5B1 PHE 280 HB3 0.05 -0.03 0.02 -0.04 3.06 3.07 3kz5B1 PHE 280 HD2 0.10 0.04 -0.09 -0.04 7.28 7.29 3kz5B1 PHE 280 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 3kz5B1 PHE 280 HZ 0.13 -0.00 -0.10 -0.04 7.32 7.31 3kz5B1 ALA 281 H 0.11 0.44 0.23 -0.55 8.40 8.62 3kz5B1 ALA 281 HA 0.03 0.11 0.39 -0.75 4.34 4.13 3kz5B1 ALA 281 HB3 0.06 0.04 -0.01 -0.04 1.41 1.45 3kz5B1 PRO 282 HA 0.00 0.00 0.47 -0.51 4.44 4.40 3kz5B1 PRO 282 HB2 0.01 0.06 0.07 -0.04 2.28 2.37 3kz5B1 PRO 282 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3kz5B1 PRO 282 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 3kz5B1 PRO 282 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 3kz5B1 PRO 282 HD2 0.02 0.15 0.19 -0.04 3.68 3.99 3kz5B1 PRO 282 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 3kz5B1 GLY 283 H 0.01 0.12 0.17 -0.55 8.43 8.18 3kz5B1 GLY 283 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 3kz5B1 GLY 283 HA3 0.01 0.11 0.53 -0.51 4.01 4.16 3kz5B1 ALA 284 H 0.05 0.58 -0.23 -0.55 8.40 8.26 3kz5B1 ALA 284 HA 0.07 0.36 0.98 -0.75 4.34 5.00 3kz5B1 ALA 284 HB3 0.11 -0.03 0.01 -0.04 1.41 1.47 3kz5B1 THR 285 H 0.07 0.58 0.29 -0.55 8.28 8.67 3kz5B1 THR 285 HA 0.05 0.23 1.20 -0.75 4.39 5.12 3kz5B1 THR 285 HB -0.02 0.07 0.02 -0.04 4.32 4.35 3kz5B1 THR 285 HG23 -0.02 -0.05 -0.16 -0.04 1.22 0.95 3kz5B1 VAL 286 H 0.01 0.65 0.43 -0.55 8.24 8.79 3kz5B1 VAL 286 HA -0.04 0.35 1.10 -0.75 4.13 4.79 3kz5B1 VAL 286 HB 0.21 -0.03 -0.12 -0.04 2.12 2.14 3kz5B1 VAL 286 HG13 0.14 0.02 -0.06 -0.04 0.97 1.02 3kz5B1 VAL 286 HG23 -0.52 0.01 -0.20 -0.04 0.95 0.20 3kz5B1 LEU 287 H -0.16 0.58 0.37 -0.55 8.37 8.61 3kz5B1 LEU 287 HA -0.02 0.31 1.07 -0.75 4.35 4.95 3kz5B1 LEU 287 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.62 3kz5B1 LEU 287 HB3 -0.05 -0.04 0.18 -0.04 1.64 1.68 3kz5B1 LEU 287 HG -0.01 0.01 -0.44 -0.04 1.64 1.16 3kz5B1 LEU 287 HD13 0.02 0.05 -0.04 -0.04 0.93 0.92 3kz5B1 LEU 287 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 3kz5B1 TYR 288 H 0.14 0.67 0.36 -0.55 8.29 8.91 3kz5B1 TYR 288 HA 0.02 0.34 1.08 -0.75 4.56 5.24 3kz5B1 TYR 288 HB2 0.01 -0.10 0.16 -0.04 3.06 3.09 3kz5B1 TYR 288 HB3 0.01 0.07 -0.03 -0.04 2.98 2.99 3kz5B1 TYR 288 HD2 0.02 0.06 -0.12 -0.04 7.15 7.06 3kz5B1 TYR 288 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 3kz5B1 LYS 289 H 0.09 0.70 0.11 -0.55 8.42 8.77 3kz5B1 LYS 289 HA 0.04 0.18 0.80 -0.75 4.32 4.58 3kz5B1 LYS 289 HB2 0.02 0.02 -0.21 -0.04 1.87 1.66 3kz5B1 LYS 289 HB3 0.02 -0.07 0.02 -0.04 1.79 1.71 3kz5B1 LYS 289 HG2 -0.00 -0.09 -0.13 -0.04 1.46 1.20 3kz5B1 LYS 289 HG3 -0.01 0.24 0.12 -0.04 1.46 1.77 3kz5B1 LYS 289 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 3kz5B1 LYS 289 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 3kz5B1 LYS 289 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3kz5B1 LYS 289 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3kz5B1 GLY 290 H 0.01 0.22 0.14 -0.55 8.43 8.26 3kz5B1 GLY 290 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 3kz5B1 GLY 290 HA3 0.01 0.01 0.57 -0.51 4.01 4.09 3kz5B1 ASP 291 H 0.02 0.12 0.23 -0.55 8.40 8.21 3kz5B1 ASP 291 HA 0.04 0.19 0.65 -0.75 4.63 4.75 3kz5B1 ASP 291 HB2 0.02 -0.01 0.10 -0.04 2.71 2.77 3kz5B1 ASP 291 HB3 0.02 0.02 0.12 -0.04 2.70 2.82 3kz5B1 LYS 292 H 0.04 0.35 -0.12 -0.55 8.42 8.13 3kz5B1 LYS 292 HA 0.03 0.09 0.59 -0.75 4.32 4.28 3kz5B1 LYS 292 HB2 0.02 0.18 0.18 -0.04 1.87 2.20 3kz5B1 LYS 292 HB3 0.00 -0.00 -0.09 -0.04 1.79 1.66 3kz5B1 LYS 292 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 3kz5B1 LYS 292 HG3 0.01 0.03 0.00 -0.04 1.46 1.46 3kz5B1 LYS 292 HD2 0.02 -0.16 -0.15 -0.04 1.69 1.35 3kz5B1 LYS 292 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3kz5B1 LYS 292 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 3kz5B1 LYS 292 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 3kz5B1 MET 293 H 0.01 0.23 0.21 -0.55 8.47 8.38 3kz5B1 MET 293 HA -0.18 0.24 0.95 -0.75 4.52 4.78 3kz5B1 MET 293 HB2 0.14 0.04 -0.00 -0.04 2.15 2.29 3kz5B1 MET 293 HB3 0.02 -0.01 0.17 -0.04 2.03 2.17 3kz5B1 MET 293 HG2 -0.11 -0.06 -0.32 -0.04 2.63 2.11 3kz5B1 MET 293 HG3 -0.45 0.00 -0.11 -0.04 2.56 1.96 3kz5B1 MET 293 HE3 0.04 -0.01 -0.09 -0.04 2.10 2.00 3kz5B1 VAL 294 H -0.18 0.75 0.31 -0.55 8.24 8.56 3kz5B1 VAL 294 HA -0.05 0.15 0.93 -0.75 4.13 4.41 3kz5B1 VAL 294 HB -0.06 -0.05 0.19 -0.04 2.12 2.17 3kz5B1 VAL 294 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 3kz5B1 VAL 294 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 3kz5B1 LEU 295 H -0.04 0.23 0.16 -0.55 8.37 8.17 3kz5B1 LEU 295 HA -0.01 0.24 1.01 -0.75 4.35 4.84 3kz5B1 LEU 295 HB2 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3kz5B1 LEU 295 HB3 -0.02 -0.01 0.11 -0.04 1.64 1.68 3kz5B1 LEU 295 HG 0.00 -0.02 -0.35 -0.04 1.64 1.24 3kz5B1 LEU 295 HD13 0.06 0.05 -0.14 -0.04 0.93 0.86 3kz5B1 LEU 295 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 3kz5B1 ASN 296 H 0.02 0.82 0.38 -0.55 8.53 9.20 3kz5B1 ASN 296 HA 0.00 0.14 0.86 -0.75 4.76 5.01 3kz5B1 ASN 296 HB2 0.01 -0.01 0.13 -0.04 2.88 2.97 3kz5B1 ASN 296 HB3 0.00 -0.02 -0.03 -0.04 2.79 2.70 3kz5B1 ASN 296 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 3kz5B1 ASN 296 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 3kz5B1 LEU 297 H 0.00 0.22 0.17 -0.55 8.37 8.22 3kz5B1 LEU 297 HA 0.02 0.40 1.09 -0.75 4.35 5.10 3kz5B1 LEU 297 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 3kz5B1 LEU 297 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.54 3kz5B1 LEU 297 HG 0.00 -0.03 -0.43 -0.04 1.64 1.14 3kz5B1 LEU 297 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.81 3kz5B1 LEU 297 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 3kz5B1 ASP 298 H 0.01 0.72 0.29 -0.55 8.40 8.88 3kz5B1 ASP 298 HA 0.00 0.13 0.86 -0.75 4.63 4.87 3kz5B1 ASP 298 HB2 0.01 0.05 0.10 -0.04 2.71 2.82 3kz5B1 ASP 298 HB3 0.01 0.01 0.29 -0.04 2.70 2.97 3kz5B1 ARG 300 H 0.00 0.27 0.11 -0.55 8.46 8.29 3kz5B1 ARG 300 HA 0.00 0.14 0.42 -0.75 4.34 4.14 3kz5B1 ARG 300 HB2 -0.00 0.01 0.10 -0.04 1.90 1.96 3kz5B1 ARG 300 HB3 -0.00 0.04 0.11 -0.04 1.80 1.90 3kz5B1 ARG 300 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 3kz5B1 ARG 300 HG3 -0.00 0.03 -0.05 -0.04 1.67 1.61 3kz5B1 ARG 300 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 3kz5B1 ARG 300 HD3 -0.00 0.02 0.00 -0.04 3.22 3.20 3kz5B1 SER 301 H 0.00 0.01 -0.40 -0.55 8.46 7.53 3kz5B1 SER 301 HA 0.00 0.17 0.61 -0.75 4.49 4.52 3kz5B1 SER 301 HB2 0.00 0.04 0.10 -0.04 3.95 4.04 3kz5B1 SER 301 HB3 0.00 -0.04 0.04 -0.04 3.93 3.89 3kz5B1 ARG 302 H 0.00 0.29 -0.24 -0.55 8.46 7.96 3kz5B1 ARG 302 HA 0.00 0.19 0.88 -0.75 4.34 4.67 3kz5B1 ARG 302 HB2 0.01 -0.03 0.02 -0.04 1.90 1.85 3kz5B1 ARG 302 HB3 0.01 0.08 -0.05 -0.04 1.80 1.80 3kz5B1 ARG 302 HG2 0.00 0.08 -0.10 -0.04 1.67 1.62 3kz5B1 ARG 302 HG3 0.00 -0.11 -0.30 -0.04 1.67 1.22 3kz5B1 ARG 302 HD2 0.00 0.01 -0.08 -0.04 3.22 3.12 3kz5B1 ARG 302 HD3 0.00 -0.01 -0.08 -0.04 3.22 3.10 3kz5B1 VAL 303 H 0.01 0.27 0.14 -0.55 8.24 8.10 3kz5B1 VAL 303 HA 0.01 0.18 0.67 -0.75 4.13 4.23 3kz5B1 VAL 303 HB 0.00 -0.07 -0.02 -0.04 2.12 1.99 3kz5B1 VAL 303 HG13 -0.00 0.02 -0.13 -0.04 0.97 0.82 3kz5B1 VAL 303 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 3kz5B1 PRO 304 HA 0.00 0.07 0.38 -0.51 4.44 4.39 3kz5B1 PRO 304 HB2 -0.00 -0.16 0.08 -0.04 2.28 2.16 3kz5B1 PRO 304 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 3kz5B1 PRO 304 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 3kz5B1 PRO 304 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 3kz5B1 PRO 304 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 3kz5B1 PRO 304 HD3 0.01 0.31 0.27 -0.04 3.65 4.20 3kz5B1 THR 305 H -0.00 0.18 0.18 -0.55 8.28 8.09 3kz5B1 THR 305 HA -0.00 0.15 0.47 -0.75 4.39 4.25 3kz5B1 THR 305 HB -0.00 -0.05 0.15 -0.04 4.32 4.38 3kz5B1 THR 305 HG23 -0.00 0.01 -0.10 -0.04 1.22 1.08 3kz5B1 GLU 306 H -0.00 0.10 -0.11 -0.55 8.60 8.04 3kz5B1 GLU 306 HA -0.01 0.08 0.33 -0.75 4.29 3.94 3kz5B1 GLU 306 HB2 -0.01 0.01 0.00 -0.04 2.09 2.06 3kz5B1 GLU 306 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 3kz5B1 GLU 306 HG2 -0.00 0.08 0.03 -0.04 2.34 2.40 3kz5B1 GLU 306 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 3kz5B1 CYS 307 H -0.01 0.10 -0.34 -0.55 8.50 7.71 3kz5B1 CYS 307 HA -0.02 0.05 0.39 -0.75 4.58 4.24 3kz5B1 CYS 307 HB2 -0.02 -0.03 0.06 -0.04 2.97 2.94 3kz5B1 CYS 307 HB3 -0.01 0.21 0.03 -0.04 2.97 3.16 3kz5B1 ILE 308 H -0.01 0.45 -0.16 -0.55 8.25 7.98 3kz5B1 ILE 308 HA -0.02 0.02 0.40 -0.75 4.18 3.83 3kz5B1 ILE 308 HB -0.01 0.10 0.12 -0.04 1.89 2.07 3kz5B1 ILE 308 HG12 -0.01 0.25 -0.05 -0.04 1.49 1.63 3kz5B1 ILE 308 HG13 -0.00 0.01 -0.04 -0.04 1.21 1.14 3kz5B1 ILE 308 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3kz5B1 ILE 308 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 3kz5B1 GLU 309 H -0.01 0.62 -0.14 -0.55 8.60 8.52 3kz5B1 GLU 309 HA -0.01 0.01 0.45 -0.75 4.29 3.99 3kz5B1 GLU 309 HB2 -0.01 0.15 0.11 -0.04 2.09 2.31 3kz5B1 GLU 309 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 3kz5B1 GLU 309 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.27 3kz5B1 GLU 309 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 3kz5B1 LYS 310 H -0.01 0.54 -0.11 -0.55 8.42 8.28 3kz5B1 LYS 310 HA -0.01 0.03 0.47 -0.75 4.32 4.05 3kz5B1 LYS 310 HB2 -0.02 0.10 0.16 -0.04 1.87 2.07 3kz5B1 LYS 310 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.73 3kz5B1 LYS 310 HG2 -0.01 -0.03 0.03 -0.04 1.46 1.40 3kz5B1 LYS 310 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 3kz5B1 LYS 310 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 3kz5B1 LYS 310 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.60 3kz5B1 LYS 310 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3kz5B1 LYS 310 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.85 3kz5B1 ILE 311 H -0.02 0.45 -0.18 -0.55 8.25 7.95 3kz5B1 ILE 311 HA -0.02 0.04 0.48 -0.75 4.18 3.92 3kz5B1 ILE 311 HB -0.02 0.11 0.15 -0.04 1.89 2.09 3kz5B1 ILE 311 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.38 3kz5B1 ILE 311 HG13 -0.04 0.13 0.07 -0.04 1.21 1.34 3kz5B1 ILE 311 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3kz5B1 ILE 311 HD13 -0.05 -0.02 -0.06 -0.04 0.88 0.70 3kz5B1 GLU 312 H -0.01 0.57 -0.08 -0.55 8.60 8.54 3kz5B1 GLU 312 HA -0.01 0.00 0.43 -0.75 4.29 3.96 3kz5B1 GLU 312 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 3kz5B1 GLU 312 HB3 -0.01 0.09 0.19 -0.04 1.99 2.22 3kz5B1 GLU 312 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 3kz5B1 GLU 312 HG3 -0.01 -0.05 -0.13 -0.04 2.34 2.11 3kz5B1 ALA 313 H -0.01 0.49 -0.30 -0.55 8.40 8.03 3kz5B1 ALA 313 HA -0.01 -0.01 0.39 -0.75 4.34 3.97 3kz5B1 ALA 313 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3kz5B1 ILE 314 H -0.01 0.41 -0.23 -0.55 8.25 7.88 3kz5B1 ILE 314 HA -0.01 0.02 0.46 -0.75 4.18 3.89 3kz5B1 ILE 314 HB -0.01 0.15 0.21 -0.04 1.89 2.19 3kz5B1 ILE 314 HG12 -0.01 -0.05 0.03 -0.04 1.49 1.43 3kz5B1 ILE 314 HG13 -0.01 0.04 0.07 -0.04 1.21 1.27 3kz5B1 ILE 314 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 3kz5B1 ILE 314 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 3kz5B1 LEU 315 H -0.01 0.47 -0.10 -0.55 8.37 8.19 3kz5B1 LEU 315 HA -0.00 0.04 0.44 -0.75 4.35 4.06 3kz5B1 LEU 315 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 3kz5B1 LEU 315 HB3 -0.00 -0.04 0.03 -0.04 1.64 1.58 3kz5B1 LEU 315 HG -0.01 0.16 0.08 -0.04 1.64 1.82 3kz5B1 LEU 315 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 3kz5B1 LEU 315 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 3kz5B1 LYS 316 H -0.00 0.56 -0.14 -0.55 8.42 8.28 3kz5B1 LYS 316 HA -0.00 0.01 0.47 -0.75 4.32 4.04 3kz5B1 LYS 316 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.80 3kz5B1 LYS 316 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 3kz5B1 LYS 316 HG2 -0.01 0.36 0.35 -0.04 1.46 2.12 3kz5B1 LYS 316 HG3 -0.00 0.11 0.16 -0.04 1.46 1.68 3kz5B1 LYS 316 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.59 3kz5B1 LYS 316 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 3kz5B1 LYS 316 HE2 -0.00 0.04 -0.22 -0.04 2.99 2.77 3kz5B1 LYS 316 HE3 -0.00 -0.05 -0.07 -0.04 2.99 2.82 3kz5B1 GLU 317 H -0.00 0.48 -0.14 -0.55 8.60 8.39 3kz5B1 GLU 317 HA -0.00 0.01 0.39 -0.75 4.29 3.93 3kz5B1 GLU 317 HB2 -0.00 -0.06 0.10 -0.04 2.09 2.09 3kz5B1 GLU 317 HB3 -0.00 0.03 0.14 -0.04 1.99 2.11 3kz5B1 GLU 317 HG2 -0.00 0.29 0.18 -0.04 2.34 2.76 3kz5B1 GLU 317 HG3 -0.00 -0.01 -0.22 -0.04 2.34 2.07 3kz5B1 LEU 318 H -0.00 0.25 -0.58 -0.55 8.37 7.49 3kz5B1 LEU 318 HA -0.00 0.00 0.46 -0.75 4.35 4.06 3kz5B1 LEU 318 HB2 -0.00 0.15 0.20 -0.04 1.64 1.95 3kz5B1 LEU 318 HB3 -0.00 -0.03 -0.06 -0.04 1.64 1.51 3kz5B1 LEU 318 HG -0.00 0.00 0.02 -0.04 1.64 1.62 3kz5B1 LEU 318 HD13 0.00 -0.03 0.01 -0.04 0.93 0.87 3kz5B1 LEU 318 HD23 0.00 -0.02 0.05 -0.04 0.89 0.89 3kz5B1 GLU 319 H -0.00 0.30 -0.27 -0.55 8.60 8.09 3kz5B1 GLU 319 HA -0.00 0.01 0.26 -0.75 4.29 3.81 3kz5B1 GLU 319 HB2 -0.00 0.29 0.18 -0.04 2.09 2.52 3kz5B1 GLU 319 HB3 -0.00 -0.08 0.09 -0.04 1.99 1.95 3kz5B1 GLU 319 HG2 -0.00 -0.04 0.02 -0.04 2.34 2.28 3kz5B1 GLU 319 HG3 -0.00 0.11 0.06 -0.04 2.34 2.47