============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 10.801 9.991 6.514 -99.200 -91.000 HIS 15 0.900 -12.956 -1.856 14.577 -99.200 -91.000 PHE 22 1.000 -3.078 6.405 10.248 -99.200 -91.000 PHE 29 1.000 1.207 14.857 12.460 -99.200 -91.000 PHE 48 1.000 -15.863 6.750 0.135 -99.200 -91.000 HIS 76 0.900 4.941 12.642 15.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6tB1 MET 301 HA 0.06 0.03 0.41 -0.75 4.52 4.27 1j6tB1 MET 301 HB2 0.03 -0.04 0.04 -0.04 2.15 2.14 1j6tB1 MET 301 HB3 0.03 -0.03 0.02 -0.04 2.03 2.01 1j6tB1 MET 301 HG2 0.03 -0.04 -0.52 -0.04 2.63 2.05 1j6tB1 MET 301 HG3 0.02 -0.02 -0.04 -0.04 2.56 2.49 1j6tB1 MET 301 HE3 0.01 0.01 -0.14 -0.04 2.10 1.94 1j6tB1 PHE 302 H 0.12 0.45 0.33 -0.55 8.34 8.68 1j6tB1 PHE 302 HA -0.01 0.18 0.85 -0.75 4.62 4.89 1j6tB1 PHE 302 HB2 -0.01 0.03 -0.18 -0.04 3.15 2.94 1j6tB1 PHE 302 HB3 -0.02 -0.02 -0.08 -0.04 3.06 2.90 1j6tB1 PHE 302 HD2 -0.02 0.05 0.05 -0.04 7.28 7.32 1j6tB1 PHE 302 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.31 1j6tB1 PHE 302 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1j6tB1 GLN 303 H -0.82 0.28 0.24 -0.55 8.47 7.62 1j6tB1 GLN 303 HA -0.34 0.34 0.98 -0.75 4.36 4.59 1j6tB1 GLN 303 HB2 -0.15 0.00 -0.06 -0.04 2.15 1.90 1j6tB1 GLN 303 HB3 -0.13 -0.05 -0.12 -0.04 2.02 1.69 1j6tB1 GLN 303 HG2 -0.18 -0.06 -0.03 -0.04 2.40 2.09 1j6tB1 GLN 303 HG3 -0.17 0.00 -0.18 -0.04 2.39 2.01 1j6tB1 GLN 303 HE21 -0.05 -0.02 -0.23 -0.04 6.97 6.63 1j6tB1 GLN 303 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 1j6tB1 GLN 304 H -0.22 0.60 0.39 -0.55 8.47 8.70 1j6tB1 GLN 304 HA -0.18 0.09 0.71 -0.75 4.36 4.22 1j6tB1 GLN 304 HB2 -0.12 -0.03 -0.01 -0.04 2.15 1.94 1j6tB1 GLN 304 HB3 -0.07 0.08 0.04 -0.04 2.02 2.03 1j6tB1 GLN 304 HG2 -0.79 0.08 -0.71 -0.04 2.40 0.94 1j6tB1 GLN 304 HG3 -0.04 -0.04 -0.13 -0.04 2.39 2.14 1j6tB1 GLN 304 HE21 -0.27 0.37 0.30 -0.04 6.97 7.33 1j6tB1 GLN 304 HE22 -0.02 -0.06 0.11 -0.04 7.69 7.68 1j6tB1 GLU 305 H -0.07 0.13 0.20 -0.55 8.60 8.32 1j6tB1 GLU 305 HA -0.05 0.33 1.01 -0.75 4.29 4.83 1j6tB1 GLU 305 HB2 -0.04 -0.05 0.12 -0.04 2.09 2.08 1j6tB1 GLU 305 HB3 -0.03 0.00 -0.08 -0.04 1.99 1.84 1j6tB1 GLU 305 HG2 -0.03 0.04 -0.19 -0.04 2.34 2.12 1j6tB1 GLU 305 HG3 -0.05 -0.05 -0.13 -0.04 2.34 2.07 1j6tB1 VAL 306 H -0.03 0.52 0.36 -0.55 8.24 8.55 1j6tB1 VAL 306 HA -0.01 0.11 0.74 -0.75 4.13 4.21 1j6tB1 VAL 306 HB -0.00 0.03 -0.17 -0.04 2.12 1.94 1j6tB1 VAL 306 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1j6tB1 VAL 306 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 1j6tB1 THR 307 H -0.01 0.17 0.14 -0.55 8.28 8.02 1j6tB1 THR 307 HA -0.03 0.23 0.79 -0.75 4.39 4.63 1j6tB1 THR 307 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1j6tB1 THR 307 HG23 -0.02 0.04 -0.28 -0.04 1.22 0.92 1j6tB1 ILE 308 H -0.03 0.69 0.22 -0.55 8.25 8.58 1j6tB1 ILE 308 HA -0.03 0.13 0.63 -0.75 4.18 4.15 1j6tB1 ILE 308 HB -0.04 0.04 0.24 -0.04 1.89 2.09 1j6tB1 ILE 308 HG12 -0.09 0.02 -0.05 -0.04 1.49 1.33 1j6tB1 ILE 308 HG13 -0.07 0.07 -0.01 -0.04 1.21 1.17 1j6tB1 ILE 308 HG23 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1j6tB1 ILE 308 HD13 -0.09 0.01 -0.06 -0.04 0.88 0.71 1j6tB1 THR 309 H -0.02 0.32 0.24 -0.55 8.28 8.27 1j6tB1 THR 309 HA -0.01 0.10 0.73 -0.75 4.39 4.46 1j6tB1 THR 309 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1j6tB1 THR 309 HG23 -0.01 0.04 -0.13 -0.04 1.22 1.08 1j6tB1 ALA 310 H -0.01 0.08 0.01 -0.55 8.40 7.93 1j6tB1 ALA 310 HA 0.00 0.13 0.55 -0.75 4.34 4.26 1j6tB1 ALA 310 HB3 0.01 -0.10 0.04 -0.04 1.41 1.31 1j6tB1 PRO 311 HA -0.01 0.15 0.38 -0.51 4.44 4.45 1j6tB1 PRO 311 HB2 -0.02 -0.06 0.10 -0.04 2.28 2.26 1j6tB1 PRO 311 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 1j6tB1 PRO 311 HG2 -0.01 0.00 0.13 -0.04 2.03 2.11 1j6tB1 PRO 311 HG3 -0.01 0.13 0.15 -0.04 2.03 2.26 1j6tB1 PRO 311 HD2 -0.00 -0.15 0.26 -0.04 3.68 3.74 1j6tB1 PRO 311 HD3 -0.00 0.32 0.31 -0.04 3.65 4.23 1j6tB1 ASN 312 H -0.01 0.01 -0.20 -0.55 8.53 7.79 1j6tB1 ASN 312 HA -0.01 0.28 0.94 -0.75 4.76 5.21 1j6tB1 ASN 312 HB2 -0.06 -0.01 0.02 -0.04 2.88 2.78 1j6tB1 ASN 312 HB3 -0.02 -0.08 0.04 -0.04 2.79 2.69 1j6tB1 ASN 312 HD21 -0.15 -0.08 0.04 -0.04 7.03 6.80 1j6tB1 ASN 312 HD22 -0.00 0.04 0.03 -0.04 7.74 7.77 1j6tB1 GLY 313 H -0.00 0.53 -0.58 -0.55 8.43 7.83 1j6tB1 GLY 313 HA2 -0.01 0.03 0.07 -0.51 4.01 3.58 1j6tB1 GLY 313 HA3 -0.01 0.15 0.41 -0.51 4.01 4.05 1j6tB1 LEU 314 H -0.02 0.68 0.21 -0.55 8.37 8.69 1j6tB1 LEU 314 HA -0.01 -0.04 0.64 -0.75 4.35 4.20 1j6tB1 LEU 314 HB2 -0.10 0.01 0.07 -0.04 1.64 1.57 1j6tB1 LEU 314 HB3 -0.07 0.05 0.23 -0.04 1.64 1.80 1j6tB1 LEU 314 HG -0.07 -0.01 -0.12 -0.04 1.64 1.40 1j6tB1 LEU 314 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1j6tB1 LEU 314 HD23 -0.20 0.01 -0.03 -0.04 0.89 0.63 1j6tB1 HIS 315 H 0.16 0.11 -0.13 -0.55 8.41 8.00 1j6tB1 HIS 315 HA -0.01 0.24 0.53 -0.75 4.63 4.63 1j6tB1 HIS 315 HB2 -0.01 0.05 0.14 -0.04 3.26 3.41 1j6tB1 HIS 315 HB3 -0.01 0.11 0.06 -0.04 3.20 3.32 1j6tB1 HIS 315 HD2 0.00 -0.01 -0.04 -0.04 6.97 6.88 1j6tB1 HIS 315 HE1 0.01 0.10 0.07 -0.04 7.75 7.89 1j6tB1 THR 316 H -0.40 0.14 0.12 -0.55 8.28 7.59 1j6tB1 THR 316 HA -0.20 0.14 0.41 -0.75 4.39 3.98 1j6tB1 THR 316 HB -0.10 0.03 -0.03 -0.04 4.32 4.17 1j6tB1 THR 316 HG23 -0.01 0.03 0.03 -0.04 1.22 1.23 1j6tB1 ARG 317 H -0.80 0.10 0.01 -0.55 8.46 7.21 1j6tB1 ARG 317 HA -0.07 0.09 0.38 -0.75 4.34 4.00 1j6tB1 ARG 317 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 1j6tB1 ARG 317 HB3 0.13 -0.03 0.10 -0.04 1.80 1.96 1j6tB1 ARG 317 HG2 0.03 -0.02 -0.28 -0.04 1.67 1.36 1j6tB1 ARG 317 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1j6tB1 ARG 317 HD2 0.06 0.02 0.01 -0.04 3.22 3.26 1j6tB1 ARG 317 HD3 0.07 -0.03 -0.02 -0.04 3.22 3.19 1j6tB1 PRO 318 HA 0.04 0.08 0.37 -0.51 4.44 4.42 1j6tB1 PRO 318 HB2 0.02 0.13 -0.11 -0.04 2.28 2.28 1j6tB1 PRO 318 HB3 0.05 -0.06 0.04 -0.04 2.02 2.00 1j6tB1 PRO 318 HG2 -0.01 0.17 -0.11 -0.04 2.03 2.05 1j6tB1 PRO 318 HG3 0.14 -0.08 -0.02 -0.04 2.03 2.03 1j6tB1 PRO 318 HD2 -0.50 0.01 -0.39 -0.04 3.68 2.76 1j6tB1 PRO 318 HD3 0.08 0.10 0.04 -0.04 3.65 3.83 1j6tB1 ALA 319 H -0.10 0.31 -0.43 -0.55 8.40 7.64 1j6tB1 ALA 319 HA 0.03 0.04 0.40 -0.75 4.34 4.06 1j6tB1 ALA 319 HB3 -0.05 0.11 0.03 -0.04 1.41 1.46 1j6tB1 ALA 320 H -0.02 0.48 -0.21 -0.55 8.40 8.10 1j6tB1 ALA 320 HA 0.04 0.02 0.45 -0.75 4.34 4.10 1j6tB1 ALA 320 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 1j6tB1 GLN 321 H 0.04 0.36 -0.17 -0.55 8.47 8.16 1j6tB1 GLN 321 HA 0.04 0.04 0.41 -0.75 4.36 4.09 1j6tB1 GLN 321 HB2 0.04 0.02 0.09 -0.04 2.15 2.26 1j6tB1 GLN 321 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 1j6tB1 GLN 321 HG2 0.05 -0.02 -0.04 -0.04 2.40 2.36 1j6tB1 GLN 321 HG3 0.07 0.01 -0.18 -0.04 2.39 2.24 1j6tB1 GLN 321 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 1j6tB1 GLN 321 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 1j6tB1 PHE 322 H 0.19 0.53 -0.29 -0.55 8.34 8.22 1j6tB1 PHE 322 HA 0.04 -0.00 0.38 -0.75 4.62 4.29 1j6tB1 PHE 322 HB2 0.02 0.04 0.09 -0.04 3.15 3.25 1j6tB1 PHE 322 HB3 0.01 0.12 0.14 -0.04 3.06 3.29 1j6tB1 PHE 322 HD2 0.03 0.02 -0.10 -0.04 7.28 7.18 1j6tB1 PHE 322 HE2 0.02 0.04 -0.02 -0.04 7.38 7.38 1j6tB1 PHE 322 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.18 1j6tB1 VAL 323 H 0.17 0.48 -0.20 -0.55 8.24 8.15 1j6tB1 VAL 323 HA 0.00 0.22 0.45 -0.75 4.13 4.06 1j6tB1 VAL 323 HB 0.06 0.09 0.18 -0.04 2.12 2.41 1j6tB1 VAL 323 HG13 0.04 -0.06 -0.19 -0.04 0.97 0.71 1j6tB1 VAL 323 HG23 0.14 -0.05 -0.07 -0.04 0.95 0.93 1j6tB1 LYS 324 H 0.01 0.51 -0.23 -0.55 8.42 8.16 1j6tB1 LYS 324 HA -0.02 0.01 0.40 -0.75 4.32 3.96 1j6tB1 LYS 324 HB2 0.00 0.08 0.13 -0.04 1.87 2.05 1j6tB1 LYS 324 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 1j6tB1 LYS 324 HG2 -0.03 0.00 -0.06 -0.04 1.46 1.33 1j6tB1 LYS 324 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.43 1j6tB1 LYS 324 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1j6tB1 LYS 324 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1j6tB1 LYS 324 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1j6tB1 LYS 324 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1j6tB1 GLU 325 H -0.05 0.47 -0.27 -0.55 8.60 8.20 1j6tB1 GLU 325 HA -0.07 0.01 0.40 -0.75 4.29 3.88 1j6tB1 GLU 325 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1j6tB1 GLU 325 HB3 -0.11 0.12 0.13 -0.04 1.99 2.09 1j6tB1 GLU 325 HG2 0.26 -0.00 -0.23 -0.04 2.34 2.32 1j6tB1 GLU 325 HG3 0.08 -0.04 0.01 -0.04 2.34 2.36 1j6tB1 ALA 326 H -0.19 0.56 -0.17 -0.55 8.40 8.05 1j6tB1 ALA 326 HA 0.10 -0.04 0.34 -0.75 4.34 3.99 1j6tB1 ALA 326 HB3 -0.18 0.01 -0.01 -0.04 1.41 1.20 1j6tB1 LYS 327 H -0.04 0.52 -0.24 -0.55 8.42 8.11 1j6tB1 LYS 327 HA -0.00 0.01 0.36 -0.75 4.32 3.93 1j6tB1 LYS 327 HB2 -0.04 0.16 0.12 -0.04 1.87 2.08 1j6tB1 LYS 327 HB3 -0.03 -0.07 0.08 -0.04 1.79 1.73 1j6tB1 LYS 327 HG2 -0.00 -0.06 0.10 -0.04 1.46 1.45 1j6tB1 LYS 327 HG3 -0.01 0.18 0.13 -0.04 1.46 1.72 1j6tB1 LYS 327 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 1j6tB1 LYS 327 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 1j6tB1 LYS 327 HE2 0.01 0.03 0.10 -0.04 2.99 3.10 1j6tB1 LYS 327 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.94 1j6tB1 GLY 328 H -0.15 0.40 -0.66 -0.55 8.43 7.47 1j6tB1 GLY 328 HA2 -0.20 0.02 0.47 -0.51 4.01 3.78 1j6tB1 GLY 328 HA3 -0.42 -0.03 0.30 -0.51 4.01 3.34 1j6tB1 PHE 329 H -0.03 0.54 -0.34 -0.55 8.34 7.96 1j6tB1 PHE 329 HA -0.06 0.07 0.88 -0.75 4.62 4.75 1j6tB1 PHE 329 HB2 -0.06 0.18 0.06 -0.04 3.15 3.28 1j6tB1 PHE 329 HB3 -0.06 -0.24 -0.00 -0.04 3.06 2.71 1j6tB1 PHE 329 HD2 -0.12 0.03 0.02 -0.04 7.28 7.18 1j6tB1 PHE 329 HE2 -0.27 -0.03 -0.16 -0.04 7.38 6.87 1j6tB1 PHE 329 HZ -0.22 -0.03 -0.08 -0.04 7.32 6.94 1j6tB1 THR 330 H 0.10 0.04 0.12 -0.55 8.28 7.99 1j6tB1 THR 330 HA 0.03 0.20 0.47 -0.75 4.39 4.34 1j6tB1 THR 330 HB 0.02 0.00 0.06 -0.04 4.32 4.36 1j6tB1 THR 330 HG23 0.00 0.03 0.02 -0.04 1.22 1.24 1j6tB1 SER 331 H 0.08 -0.09 -0.20 -0.55 8.46 7.71 1j6tB1 SER 331 HA 0.03 0.04 0.37 -0.75 4.49 4.17 1j6tB1 SER 331 HB2 0.02 0.08 -0.33 -0.04 3.95 3.68 1j6tB1 SER 331 HB3 0.02 0.01 -0.42 -0.04 3.93 3.49 1j6tB1 GLU 332 H 0.02 0.37 0.26 -0.55 8.60 8.70 1j6tB1 GLU 332 HA 0.03 0.11 0.59 -0.75 4.29 4.26 1j6tB1 GLU 332 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 1j6tB1 GLU 332 HB3 0.02 0.06 0.25 -0.04 1.99 2.27 1j6tB1 GLU 332 HG2 0.02 0.02 -0.06 -0.04 2.34 2.27 1j6tB1 GLU 332 HG3 0.02 -0.03 0.13 -0.04 2.34 2.42 1j6tB1 ILE 333 H 0.03 0.18 0.23 -0.55 8.25 8.14 1j6tB1 ILE 333 HA 0.01 0.33 1.11 -0.75 4.18 4.87 1j6tB1 ILE 333 HB 0.02 -0.09 0.07 -0.04 1.89 1.85 1j6tB1 ILE 333 HG12 -0.03 -0.05 -0.24 -0.04 1.49 1.13 1j6tB1 ILE 333 HG13 0.02 0.05 -0.80 -0.04 1.21 0.43 1j6tB1 ILE 333 HG23 0.01 0.01 -0.10 -0.04 0.93 0.82 1j6tB1 ILE 333 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.74 1j6tB1 THR 334 H 0.02 0.69 0.38 -0.55 8.28 8.82 1j6tB1 THR 334 HA 0.04 0.18 1.10 -0.75 4.39 4.95 1j6tB1 THR 334 HB 0.01 -0.01 0.00 -0.04 4.32 4.28 1j6tB1 THR 334 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 1j6tB1 VAL 335 H 0.04 0.73 0.37 -0.55 8.24 8.83 1j6tB1 VAL 335 HA 0.03 0.27 0.88 -0.75 4.13 4.56 1j6tB1 VAL 335 HB 0.04 0.02 0.09 -0.04 2.12 2.22 1j6tB1 VAL 335 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1j6tB1 VAL 335 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.90 1j6tB1 THR 336 H -0.01 0.46 0.32 -0.55 8.28 8.50 1j6tB1 THR 336 HA -0.01 0.39 1.13 -0.75 4.39 5.14 1j6tB1 THR 336 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 1j6tB1 THR 336 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 1j6tB1 SER 337 H -0.02 0.81 0.30 -0.55 8.46 9.00 1j6tB1 SER 337 HA -0.03 0.21 1.09 -0.75 4.49 5.01 1j6tB1 SER 337 HB2 -0.04 0.00 -0.08 -0.04 3.95 3.79 1j6tB1 SER 337 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.93 1j6tB1 ASN 338 H -0.02 0.24 0.19 -0.55 8.53 8.39 1j6tB1 ASN 338 HA -0.02 0.03 0.35 -0.75 4.76 4.37 1j6tB1 ASN 338 HB2 -0.02 -0.02 0.00 -0.04 2.88 2.81 1j6tB1 ASN 338 HB3 -0.02 0.15 0.05 -0.04 2.79 2.94 1j6tB1 ASN 338 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1j6tB1 ASN 338 HD22 -0.01 0.01 0.07 -0.04 7.74 7.76 1j6tB1 GLY 339 H -0.02 0.04 -0.33 -0.55 8.43 7.58 1j6tB1 GLY 339 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 1j6tB1 GLY 339 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 1j6tB1 LYS 340 H -0.02 0.29 -0.32 -0.55 8.42 7.81 1j6tB1 LYS 340 HA -0.01 0.16 0.95 -0.75 4.32 4.66 1j6tB1 LYS 340 HB2 -0.02 0.09 0.14 -0.04 1.87 2.03 1j6tB1 LYS 340 HB3 -0.02 0.02 0.03 -0.04 1.79 1.78 1j6tB1 LYS 340 HG2 -0.01 -0.02 -0.00 -0.04 1.46 1.38 1j6tB1 LYS 340 HG3 -0.01 0.03 -0.44 -0.04 1.46 0.99 1j6tB1 LYS 340 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 1j6tB1 LYS 340 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1j6tB1 LYS 340 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 1j6tB1 LYS 340 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1j6tB1 SER 341 H -0.01 0.20 0.17 -0.55 8.46 8.28 1j6tB1 SER 341 HA -0.00 0.40 1.21 -0.75 4.49 5.34 1j6tB1 SER 341 HB2 0.00 -0.01 -0.02 -0.04 3.95 3.88 1j6tB1 SER 341 HB3 0.01 -0.03 -0.04 -0.04 3.93 3.83 1j6tB1 ALA 342 H 0.01 0.59 0.35 -0.55 8.40 8.81 1j6tB1 ALA 342 HA 0.02 0.08 0.66 -0.75 4.34 4.35 1j6tB1 ALA 342 HB3 0.01 0.04 -0.24 -0.04 1.41 1.17 1j6tB1 SER 343 H 0.04 0.12 0.17 -0.55 8.46 8.25 1j6tB1 SER 343 HA 0.04 0.27 0.72 -0.75 4.49 4.77 1j6tB1 SER 343 HB2 0.04 0.07 0.15 -0.04 3.95 4.16 1j6tB1 SER 343 HB3 0.05 -0.04 0.19 -0.04 3.93 4.09 1j6tB1 ALA 344 H 0.06 0.63 0.27 -0.55 8.40 8.82 1j6tB1 ALA 344 HA 0.17 0.11 0.39 -0.75 4.34 4.25 1j6tB1 ALA 344 HB3 0.13 0.01 -0.04 -0.04 1.41 1.48 1j6tB1 LYS 345 H 0.05 0.04 -0.46 -0.55 8.42 7.49 1j6tB1 LYS 345 HA 0.03 0.24 0.71 -0.75 4.32 4.54 1j6tB1 LYS 345 HB2 0.03 -0.05 0.02 -0.04 1.87 1.83 1j6tB1 LYS 345 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 1j6tB1 LYS 345 HG2 0.02 0.05 -0.31 -0.04 1.46 1.17 1j6tB1 LYS 345 HG3 0.03 -0.14 -0.10 -0.04 1.46 1.20 1j6tB1 LYS 345 HD2 0.03 -0.09 0.01 -0.04 1.69 1.59 1j6tB1 LYS 345 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 1j6tB1 LYS 345 HE2 0.06 0.14 -0.11 -0.04 2.99 3.04 1j6tB1 LYS 345 HE3 0.04 -0.22 0.06 -0.04 2.99 2.82 1j6tB1 SER 346 H 0.07 0.35 -0.55 -0.55 8.46 7.78 1j6tB1 SER 346 HA 0.07 0.19 0.92 -0.75 4.49 4.91 1j6tB1 SER 346 HB2 0.07 0.07 -0.11 -0.04 3.95 3.93 1j6tB1 SER 346 HB3 0.08 -0.02 0.18 -0.04 3.93 4.14 1j6tB1 LEU 347 H 0.08 0.25 0.02 -0.55 8.37 8.17 1j6tB1 LEU 347 HA 0.06 0.12 0.32 -0.75 4.35 4.09 1j6tB1 LEU 347 HB2 0.06 0.06 0.05 -0.04 1.64 1.77 1j6tB1 LEU 347 HB3 0.08 -0.02 0.07 -0.04 1.64 1.72 1j6tB1 LEU 347 HG 0.05 0.01 -0.23 -0.04 1.64 1.43 1j6tB1 LEU 347 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 1j6tB1 LEU 347 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1j6tB1 PHE 348 H 0.20 0.06 -0.22 -0.55 8.34 7.83 1j6tB1 PHE 348 HA 0.01 0.10 0.36 -0.75 4.62 4.33 1j6tB1 PHE 348 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 1j6tB1 PHE 348 HB3 0.01 -0.06 0.06 -0.04 3.06 3.02 1j6tB1 PHE 348 HD2 0.01 -0.03 -0.08 -0.04 7.28 7.14 1j6tB1 PHE 348 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 1j6tB1 PHE 348 HZ 0.00 0.02 -0.03 -0.04 7.32 7.27 1j6tB1 LYS 349 H 0.14 0.10 -0.13 -0.55 8.42 7.97 1j6tB1 LYS 349 HA -0.19 0.11 0.47 -0.75 4.32 3.96 1j6tB1 LYS 349 HB2 0.11 -0.04 0.14 -0.04 1.87 2.04 1j6tB1 LYS 349 HB3 0.04 0.03 0.11 -0.04 1.79 1.93 1j6tB1 LYS 349 HG2 0.03 -0.11 0.16 -0.04 1.46 1.50 1j6tB1 LYS 349 HG3 -0.02 0.07 0.09 -0.04 1.46 1.55 1j6tB1 LYS 349 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 1j6tB1 LYS 349 HD3 0.09 -0.04 0.06 -0.04 1.68 1.75 1j6tB1 LYS 349 HE2 0.03 0.00 0.09 -0.04 2.99 3.07 1j6tB1 LYS 349 HE3 0.00 0.06 0.08 -0.04 2.99 3.09 1j6tB1 LEU 350 H -0.00 0.36 -0.28 -0.55 8.37 7.90 1j6tB1 LEU 350 HA -0.03 0.02 0.34 -0.75 4.35 3.93 1j6tB1 LEU 350 HB2 0.01 0.07 0.08 -0.04 1.64 1.77 1j6tB1 LEU 350 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 1j6tB1 LEU 350 HG 0.05 0.09 -0.00 -0.04 1.64 1.74 1j6tB1 LEU 350 HD13 0.14 -0.03 -0.27 -0.04 0.93 0.72 1j6tB1 LEU 350 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1j6tB1 GLN 351 H -0.12 0.39 -0.37 -0.55 8.47 7.82 1j6tB1 GLN 351 HA -0.07 0.04 0.40 -0.75 4.36 3.98 1j6tB1 GLN 351 HB2 -0.08 -0.00 0.10 -0.04 2.15 2.13 1j6tB1 GLN 351 HB3 -0.25 0.14 0.06 -0.04 2.02 1.93 1j6tB1 GLN 351 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 1j6tB1 GLN 351 HG3 -0.10 0.02 0.03 -0.04 2.39 2.30 1j6tB1 GLN 351 HE21 -0.04 0.01 0.09 -0.04 6.97 6.99 1j6tB1 GLN 351 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.62 1j6tB1 THR 352 H -0.16 0.34 -0.76 -0.55 8.28 7.15 1j6tB1 THR 352 HA -0.12 0.09 0.64 -0.75 4.39 4.25 1j6tB1 THR 352 HB -0.10 -0.07 0.11 -0.04 4.32 4.22 1j6tB1 THR 352 HG23 -0.31 -0.04 -0.00 -0.04 1.22 0.84 1j6tB1 LEU 353 H -0.07 0.36 -0.32 -0.55 8.37 7.78 1j6tB1 LEU 353 HA -0.04 0.10 0.63 -0.75 4.35 4.28 1j6tB1 LEU 353 HB2 -0.05 0.11 -0.06 -0.04 1.64 1.60 1j6tB1 LEU 353 HB3 -0.04 -0.06 -0.08 -0.04 1.64 1.42 1j6tB1 LEU 353 HG -0.05 0.07 -0.15 -0.04 1.64 1.46 1j6tB1 LEU 353 HD13 -0.02 -0.04 -0.19 -0.04 0.93 0.63 1j6tB1 LEU 353 HD23 -0.03 0.00 -0.29 -0.04 0.89 0.54 1j6tB1 GLY 354 H -0.03 0.15 0.07 -0.55 8.43 8.06 1j6tB1 GLY 354 HA2 -0.03 0.13 0.61 -0.51 4.01 4.21 1j6tB1 GLY 354 HA3 -0.03 0.00 0.33 -0.51 4.01 3.81 1j6tB1 LEU 355 H -0.03 0.30 0.03 -0.55 8.37 8.12 1j6tB1 LEU 355 HA -0.05 0.23 0.89 -0.75 4.35 4.67 1j6tB1 LEU 355 HB2 -0.05 0.06 0.13 -0.04 1.64 1.74 1j6tB1 LEU 355 HB3 -0.08 -0.07 0.15 -0.04 1.64 1.59 1j6tB1 LEU 355 HG -0.06 -0.04 -0.71 -0.04 1.64 0.80 1j6tB1 LEU 355 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.77 1j6tB1 LEU 355 HD23 -0.09 -0.01 -0.15 -0.04 0.89 0.60 1j6tB1 THR 356 H -0.03 0.11 -0.36 -0.55 8.28 7.46 1j6tB1 THR 356 HA -0.01 0.11 0.44 -0.75 4.39 4.17 1j6tB1 THR 356 HB -0.01 0.00 0.06 -0.04 4.32 4.33 1j6tB1 THR 356 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 1j6tB1 GLN 357 H -0.01 0.11 0.02 -0.55 8.47 8.04 1j6tB1 GLN 357 HA -0.02 0.02 0.31 -0.75 4.36 3.92 1j6tB1 GLN 357 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 1j6tB1 GLN 357 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.95 1j6tB1 GLN 357 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.25 1j6tB1 GLN 357 HG3 -0.01 -0.05 -0.60 -0.04 2.39 1.69 1j6tB1 GLN 357 HE21 -0.01 0.25 -0.02 -0.04 6.97 7.15 1j6tB1 GLN 357 HE22 -0.01 -0.09 -0.03 -0.04 7.69 7.52 1j6tB1 GLY 358 H -0.02 1.01 0.40 -0.55 8.43 9.27 1j6tB1 GLY 358 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1j6tB1 GLY 358 HA3 -0.01 0.10 0.63 -0.51 4.01 4.21 1j6tB1 THR 359 H -0.02 0.31 -0.20 -0.55 8.28 7.81 1j6tB1 THR 359 HA -0.02 0.07 0.62 -0.75 4.39 4.30 1j6tB1 THR 359 HB -0.04 0.01 0.07 -0.04 4.32 4.32 1j6tB1 THR 359 HG23 -0.03 0.01 -0.07 -0.04 1.22 1.09 1j6tB1 VAL 360 H -0.02 0.15 0.22 -0.55 8.24 8.04 1j6tB1 VAL 360 HA -0.03 0.20 0.85 -0.75 4.13 4.40 1j6tB1 VAL 360 HB -0.02 -0.05 0.18 -0.04 2.12 2.20 1j6tB1 VAL 360 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.79 1j6tB1 VAL 360 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 1j6tB1 VAL 361 H -0.04 0.68 0.40 -0.55 8.24 8.74 1j6tB1 VAL 361 HA -0.04 0.27 1.12 -0.75 4.13 4.73 1j6tB1 VAL 361 HB -0.05 -0.06 -0.03 -0.04 2.12 1.94 1j6tB1 VAL 361 HG13 -0.06 -0.02 -0.26 -0.04 0.97 0.59 1j6tB1 VAL 361 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 1j6tB1 THR 362 H -0.03 0.51 0.39 -0.55 8.28 8.59 1j6tB1 THR 362 HA -0.04 0.23 1.06 -0.75 4.39 4.88 1j6tB1 THR 362 HB -0.03 -0.05 0.14 -0.04 4.32 4.33 1j6tB1 THR 362 HG23 -0.06 0.01 -0.22 -0.04 1.22 0.91 1j6tB1 ILE 363 H -0.05 0.65 0.35 -0.55 8.25 8.65 1j6tB1 ILE 363 HA 0.01 0.32 1.06 -0.75 4.18 4.82 1j6tB1 ILE 363 HB -0.01 -0.01 0.20 -0.04 1.89 2.02 1j6tB1 ILE 363 HG12 0.07 0.01 -0.17 -0.04 1.49 1.35 1j6tB1 ILE 363 HG13 0.01 0.03 -0.14 -0.04 1.21 1.06 1j6tB1 ILE 363 HG23 0.06 -0.00 -0.11 -0.04 0.93 0.84 1j6tB1 ILE 363 HD13 0.13 -0.01 -0.21 -0.04 0.88 0.76 1j6tB1 SER 364 H -0.01 0.60 0.39 -0.55 8.46 8.90 1j6tB1 SER 364 HA -0.09 0.33 1.22 -0.75 4.49 5.20 1j6tB1 SER 364 HB2 -0.02 -0.06 -0.04 -0.04 3.95 3.80 1j6tB1 SER 364 HB3 -0.04 0.03 -0.01 -0.04 3.93 3.86 1j6tB1 ALA 365 H 0.01 0.71 0.45 -0.55 8.40 9.03 1j6tB1 ALA 365 HA 0.01 0.34 1.10 -0.75 4.34 5.03 1j6tB1 ALA 365 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.30 1j6tB1 GLU 366 H 0.02 0.59 0.22 -0.55 8.60 8.89 1j6tB1 GLU 366 HA 0.03 0.16 0.95 -0.75 4.29 4.68 1j6tB1 GLU 366 HB2 0.02 -0.01 -0.13 -0.04 2.09 1.94 1j6tB1 GLU 366 HB3 0.02 -0.04 0.15 -0.04 1.99 2.08 1j6tB1 GLU 366 HG2 0.03 0.09 0.10 -0.04 2.34 2.51 1j6tB1 GLU 366 HG3 0.02 -0.01 0.01 -0.04 2.34 2.31 1j6tB1 GLY 367 H 0.02 0.33 0.19 -0.55 8.43 8.42 1j6tB1 GLY 367 HA2 0.02 0.16 0.34 -0.51 4.01 4.01 1j6tB1 GLY 367 HA3 0.02 0.02 0.56 -0.51 4.01 4.10 1j6tB1 GLU 368 H 0.02 0.22 0.12 -0.55 8.60 8.41 1j6tB1 GLU 368 HA 0.01 0.14 0.44 -0.75 4.29 4.12 1j6tB1 GLU 368 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1j6tB1 GLU 368 HB3 0.02 -0.01 0.03 -0.04 1.99 1.98 1j6tB1 GLU 368 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1j6tB1 GLU 368 HG3 0.00 0.03 0.09 -0.04 2.34 2.42 1j6tB1 ASP 369 H 0.03 0.04 -0.24 -0.55 8.40 7.68 1j6tB1 ASP 369 HA -0.00 0.33 1.06 -0.75 4.63 5.27 1j6tB1 ASP 369 HB2 0.06 -0.03 0.19 -0.04 2.71 2.89 1j6tB1 ASP 369 HB3 0.05 0.12 0.01 -0.04 2.70 2.84 1j6tB1 GLU 370 H 0.00 0.46 -0.55 -0.55 8.60 7.97 1j6tB1 GLU 370 HA -0.01 0.02 0.20 -0.75 4.29 3.75 1j6tB1 GLU 370 HB2 0.08 0.12 -0.16 -0.04 2.09 2.08 1j6tB1 GLU 370 HB3 0.03 -0.16 -0.04 -0.04 1.99 1.77 1j6tB1 GLU 370 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.29 1j6tB1 GLU 370 HG3 0.03 0.02 -0.25 -0.04 2.34 2.10 1j6tB1 GLN 371 H -0.07 0.00 -0.27 -0.55 8.47 7.59 1j6tB1 GLN 371 HA -0.15 0.14 0.48 -0.75 4.36 4.08 1j6tB1 GLN 371 HB2 -0.21 0.04 -0.03 -0.04 2.15 1.91 1j6tB1 GLN 371 HB3 -0.61 0.08 0.05 -0.04 2.02 1.49 1j6tB1 GLN 371 HG2 -0.11 0.00 0.07 -0.04 2.40 2.32 1j6tB1 GLN 371 HG3 -0.13 0.06 0.03 -0.04 2.39 2.31 1j6tB1 GLN 371 HE21 -0.19 -0.01 0.00 -0.04 6.97 6.73 1j6tB1 GLN 371 HE22 -0.17 0.06 -0.00 -0.04 7.69 7.53 1j6tB1 LYS 372 H -0.08 0.10 -0.11 -0.55 8.42 7.78 1j6tB1 LYS 372 HA 0.06 0.08 0.38 -0.75 4.32 4.08 1j6tB1 LYS 372 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 1j6tB1 LYS 372 HB3 -0.10 0.07 0.02 -0.04 1.79 1.73 1j6tB1 LYS 372 HG2 -0.44 -0.00 -0.02 -0.04 1.46 0.96 1j6tB1 LYS 372 HG3 0.15 0.01 0.03 -0.04 1.46 1.61 1j6tB1 LYS 372 HD2 0.08 0.02 -0.00 -0.04 1.69 1.74 1j6tB1 LYS 372 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1j6tB1 LYS 372 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1j6tB1 LYS 372 HE3 0.13 -0.00 -0.09 -0.04 2.99 2.98 1j6tB1 ALA 373 H -0.24 0.44 -0.29 -0.55 8.40 7.77 1j6tB1 ALA 373 HA -1.82 0.07 0.31 -0.75 4.34 2.15 1j6tB1 ALA 373 HB3 -0.42 0.06 -0.06 -0.04 1.41 0.95 1j6tB1 VAL 374 H -0.04 0.39 -0.32 -0.55 8.24 7.72 1j6tB1 VAL 374 HA -0.01 0.01 0.32 -0.75 4.13 3.70 1j6tB1 VAL 374 HB 0.43 0.08 0.06 -0.04 2.12 2.65 1j6tB1 VAL 374 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1j6tB1 VAL 374 HG23 0.07 0.03 -0.13 -0.04 0.95 0.87 1j6tB1 GLU 375 H 0.11 0.62 -0.19 -0.55 8.60 8.59 1j6tB1 GLU 375 HA 0.13 0.01 0.36 -0.75 4.29 4.03 1j6tB1 GLU 375 HB2 0.19 0.04 0.19 -0.04 2.09 2.47 1j6tB1 GLU 375 HB3 0.10 -0.03 -0.04 -0.04 1.99 1.97 1j6tB1 GLU 375 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 1j6tB1 GLU 375 HG3 0.12 0.10 0.04 -0.04 2.34 2.56 1j6tB1 HIS 376 H 0.23 0.62 -0.24 -0.55 8.41 8.48 1j6tB1 HIS 376 HA 0.04 0.01 0.45 -0.75 4.63 4.38 1j6tB1 HIS 376 HB2 -0.16 0.15 0.08 -0.04 3.26 3.29 1j6tB1 HIS 376 HB3 0.15 -0.06 -0.04 -0.04 3.20 3.21 1j6tB1 HIS 376 HD2 0.22 -0.00 -0.03 -0.04 6.97 7.12 1j6tB1 HIS 376 HE1 0.06 -0.05 -0.01 -0.04 7.75 7.70 1j6tB1 LEU 377 H 0.01 0.57 -0.16 -0.55 8.37 8.25 1j6tB1 LEU 377 HA 0.15 0.03 0.50 -0.75 4.35 4.27 1j6tB1 LEU 377 HB2 0.06 0.06 0.08 -0.04 1.64 1.79 1j6tB1 LEU 377 HB3 0.31 -0.06 -0.02 -0.04 1.64 1.83 1j6tB1 LEU 377 HG -0.18 0.18 0.01 -0.04 1.64 1.61 1j6tB1 LEU 377 HD13 -0.13 -0.03 -0.11 -0.04 0.93 0.62 1j6tB1 LEU 377 HD23 -0.44 -0.02 -0.09 -0.04 0.89 0.30 1j6tB1 VAL 378 H 0.09 0.60 -0.23 -0.55 8.24 8.14 1j6tB1 VAL 378 HA 0.07 0.03 0.41 -0.75 4.13 3.89 1j6tB1 VAL 378 HB 0.06 0.18 0.11 -0.04 2.12 2.43 1j6tB1 VAL 378 HG13 0.03 -0.02 -0.18 -0.04 0.97 0.76 1j6tB1 VAL 378 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.79 1j6tB1 LYS 379 H 0.06 0.35 -0.30 -0.55 8.42 7.98 1j6tB1 LYS 379 HA 0.03 0.04 0.43 -0.75 4.32 4.07 1j6tB1 LYS 379 HB2 -0.00 0.08 0.14 -0.04 1.87 2.05 1j6tB1 LYS 379 HB3 0.01 0.08 0.17 -0.04 1.79 2.00 1j6tB1 LYS 379 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.25 1j6tB1 LYS 379 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 1j6tB1 LYS 379 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1j6tB1 LYS 379 HD3 -0.06 0.04 0.00 -0.04 1.68 1.62 1j6tB1 LYS 379 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1j6tB1 LYS 379 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1j6tB1 LEU 380 H 0.10 0.62 -0.12 -0.55 8.37 8.42 1j6tB1 LEU 380 HA 0.09 -0.02 0.35 -0.75 4.35 4.02 1j6tB1 LEU 380 HB2 0.14 0.07 0.11 -0.04 1.64 1.92 1j6tB1 LEU 380 HB3 0.26 0.06 0.12 -0.04 1.64 2.04 1j6tB1 LEU 380 HG 0.26 -0.03 -0.25 -0.04 1.64 1.57 1j6tB1 LEU 380 HD13 0.10 -0.02 0.01 -0.04 0.93 0.97 1j6tB1 LEU 380 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1j6tB1 MET 381 H 0.17 0.62 -0.31 -0.55 8.47 8.41 1j6tB1 MET 381 HA -0.01 -0.06 0.36 -0.75 4.52 4.06 1j6tB1 MET 381 HB2 0.04 0.16 0.11 -0.04 2.15 2.42 1j6tB1 MET 381 HB3 0.01 0.07 0.01 -0.04 2.03 2.07 1j6tB1 MET 381 HG2 -0.09 -0.01 -0.20 -0.04 2.63 2.29 1j6tB1 MET 381 HG3 -0.21 -0.08 0.01 -0.04 2.56 2.24 1j6tB1 MET 381 HE3 -0.87 -0.01 -0.06 -0.04 2.10 1.11 1j6tB1 ALA 382 H 0.04 0.49 -0.28 -0.55 8.40 8.10 1j6tB1 ALA 382 HA 0.00 0.06 0.53 -0.75 4.34 4.17 1j6tB1 ALA 382 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1j6tB1 GLU 383 H 0.03 0.43 -0.23 -0.55 8.60 8.29 1j6tB1 GLU 383 HA 0.02 0.04 0.47 -0.75 4.29 4.06 1j6tB1 GLU 383 HB2 0.04 0.13 0.14 -0.04 2.09 2.36 1j6tB1 GLU 383 HB3 0.03 -0.11 -0.03 -0.04 1.99 1.83 1j6tB1 GLU 383 HG2 0.02 -0.06 0.00 -0.04 2.34 2.26 1j6tB1 GLU 383 HG3 0.02 0.01 -0.03 -0.04 2.34 2.29 1j6tB1 LEU 384 H 0.04 0.51 -0.18 -0.55 8.37 8.19 1j6tB1 LEU 384 HA 0.04 -0.14 0.35 -0.75 4.35 3.84 1j6tB1 LEU 384 HB2 0.01 0.25 0.14 -0.04 1.64 2.00 1j6tB1 LEU 384 HB3 0.02 -0.17 -0.06 -0.04 1.64 1.39 1j6tB1 LEU 384 HG 0.06 -0.15 0.01 -0.04 1.64 1.52 1j6tB1 LEU 384 HD13 0.07 0.04 -0.00 -0.04 0.93 0.99 1j6tB1 LEU 384 HD23 0.12 0.01 -0.16 -0.04 0.89 0.82 1j6tB1 GLU 385 H 0.03 0.19 0.14 -0.55 8.60 8.41 1j6tB1 GLU 385 HA 0.02 0.20 0.45 -0.75 4.29 4.20 1j6tB1 GLU 385 HB2 0.03 -0.05 0.10 -0.04 2.09 2.12 1j6tB1 GLU 385 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 1j6tB1 GLU 385 HG2 0.03 -0.01 0.05 -0.04 2.34 2.37 1j6tB1 GLU 385 HG3 0.03 0.24 0.12 -0.04 2.34 2.69