============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 8 0.840 3.164 13.608 -4.767 -99.200 -91.000 TYR 27 0.840 5.773 -4.961 17.426 -99.200 -91.000 HIS 30 0.900 0.796 -5.514 21.453 -99.200 -91.000 PHE 32 1.000 6.445 0.679 29.116 -99.200 -91.000 HIS 33 0.900 -0.158 -1.746 27.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h7xC1 THR 304 HA 0.00 -0.12 0.24 -0.75 4.39 3.76 3h7xC1 THR 304 HB -0.00 0.10 0.08 -0.04 4.32 4.46 3h7xC1 THR 304 HG23 -0.01 0.01 0.10 -0.04 1.22 1.28 3h7xC1 LEU 305 H 0.00 0.30 0.14 -0.55 8.37 8.27 3h7xC1 LEU 305 HA 0.01 0.11 0.63 -0.75 4.35 4.34 3h7xC1 LEU 305 HB2 0.01 -0.02 0.18 -0.04 1.64 1.76 3h7xC1 LEU 305 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 3h7xC1 LEU 305 HG 0.00 0.03 0.09 -0.04 1.64 1.72 3h7xC1 LEU 305 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 3h7xC1 LEU 305 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 3h7xC1 LYS 306 H 0.01 0.17 0.01 -0.55 8.42 8.06 3h7xC1 LYS 306 HA 0.01 0.07 0.38 -0.75 4.32 4.03 3h7xC1 LYS 306 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 3h7xC1 LYS 306 HB3 0.01 0.08 -0.09 -0.04 1.79 1.75 3h7xC1 LYS 306 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 3h7xC1 LYS 306 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 3h7xC1 LYS 306 HD2 0.01 0.02 0.00 -0.04 1.69 1.67 3h7xC1 LYS 306 HD3 0.01 0.02 -0.00 -0.04 1.68 1.66 3h7xC1 LYS 306 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 3h7xC1 LYS 306 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3h7xC1 THR 307 H 0.01 0.13 -0.32 -0.55 8.28 7.55 3h7xC1 THR 307 HA 0.03 0.11 0.61 -0.75 4.39 4.38 3h7xC1 THR 307 HB 0.00 0.13 0.07 -0.04 4.32 4.49 3h7xC1 THR 307 HG23 -0.00 0.01 -0.06 -0.04 1.22 1.13 3h7xC1 ALA 308 H 0.02 0.31 -0.24 -0.55 8.40 7.94 3h7xC1 ALA 308 HA 0.04 0.09 0.60 -0.75 4.34 4.32 3h7xC1 ALA 308 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 3h7xC1 ASN 309 H 0.03 1.00 0.14 -0.55 8.53 9.15 3h7xC1 ASN 309 HA 0.04 0.01 0.43 -0.75 4.76 4.48 3h7xC1 ASN 309 HB2 0.02 0.06 0.05 -0.04 2.88 2.97 3h7xC1 ASN 309 HB3 0.02 -0.01 -0.01 -0.04 2.79 2.75 3h7xC1 ASN 309 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3h7xC1 ASN 309 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.66 3h7xC1 SER 310 H 0.05 0.41 -0.39 -0.55 8.46 7.98 3h7xC1 SER 310 HA 0.02 0.02 0.48 -0.75 4.49 4.26 3h7xC1 SER 310 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 3h7xC1 SER 310 HB3 0.04 0.39 0.22 -0.04 3.93 4.54 3h7xC1 TYR 311 H 0.16 0.37 -0.30 -0.55 8.29 7.97 3h7xC1 TYR 311 HA -0.00 0.06 0.70 -0.75 4.56 4.57 3h7xC1 TYR 311 HB2 -0.00 0.07 0.17 -0.04 3.06 3.26 3h7xC1 TYR 311 HB3 -0.00 0.19 0.22 -0.04 2.98 3.34 3h7xC1 TYR 311 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.09 3h7xC1 TYR 311 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 3h7xC1 THR 312 H 0.12 0.54 -0.03 -0.55 8.28 8.36 3h7xC1 THR 312 HA -0.05 0.02 0.53 -0.75 4.39 4.13 3h7xC1 THR 312 HB 0.03 0.20 0.24 -0.04 4.32 4.76 3h7xC1 THR 312 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 3h7xC1 ASP 313 H -0.01 0.50 -0.10 -0.55 8.40 8.24 3h7xC1 ASP 313 HA -0.03 0.00 0.21 -0.75 4.63 4.06 3h7xC1 ASP 313 HB2 -0.01 0.10 0.10 -0.04 2.71 2.86 3h7xC1 ASP 313 HB3 -0.02 -0.02 0.01 -0.04 2.70 2.63 3h7xC1 VAL 314 H -0.10 0.26 -0.53 -0.55 8.24 7.32 3h7xC1 VAL 314 HA -0.06 0.03 0.41 -0.75 4.13 3.75 3h7xC1 VAL 314 HB -0.09 0.20 0.24 -0.04 2.12 2.43 3h7xC1 VAL 314 HG13 -0.15 -0.00 -0.03 -0.04 0.97 0.75 3h7xC1 VAL 314 HG23 -0.02 -0.02 0.05 -0.04 0.95 0.93 3h7xC1 THR 315 H -0.28 0.50 -0.08 -0.55 8.28 7.87 3h7xC1 THR 315 HA -0.18 0.02 0.41 -0.75 4.39 3.89 3h7xC1 THR 315 HB -0.25 0.03 0.18 -0.04 4.32 4.24 3h7xC1 THR 315 HG23 -0.15 -0.02 -0.01 -0.04 1.22 1.00 3h7xC1 VAL 316 H -0.10 0.81 0.01 -0.55 8.24 8.41 3h7xC1 VAL 316 HA -0.05 0.02 0.48 -0.75 4.13 3.83 3h7xC1 VAL 316 HB -0.04 0.08 0.09 -0.04 2.12 2.21 3h7xC1 VAL 316 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.78 3h7xC1 VAL 316 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 3h7xC1 SER 317 H -0.05 0.53 -0.14 -0.55 8.46 8.25 3h7xC1 SER 317 HA -0.03 -0.01 0.49 -0.75 4.49 4.19 3h7xC1 SER 317 HB2 -0.04 0.21 0.24 -0.04 3.95 4.32 3h7xC1 SER 317 HB3 -0.03 -0.05 0.07 -0.04 3.93 3.88 3h7xC1 ASN 318 H -0.06 0.51 -0.26 -0.55 8.53 8.17 3h7xC1 ASN 318 HA -0.03 -0.00 0.55 -0.75 4.76 4.53 3h7xC1 ASN 318 HB2 -0.06 0.16 0.18 -0.04 2.88 3.12 3h7xC1 ASN 318 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.68 3h7xC1 ASN 318 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.93 3h7xC1 ASN 318 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 3h7xC1 SER 319 H -0.04 0.46 -0.21 -0.55 8.46 8.11 3h7xC1 SER 319 HA -0.02 0.03 0.59 -0.75 4.49 4.34 3h7xC1 SER 319 HB2 -0.03 -0.01 0.12 -0.04 3.95 3.99 3h7xC1 SER 319 HB3 -0.03 0.13 0.26 -0.04 3.93 4.25 3h7xC1 THR 320 H -0.02 0.71 -0.02 -0.55 8.28 8.40 3h7xC1 THR 320 HA -0.01 0.03 0.42 -0.75 4.39 4.08 3h7xC1 THR 320 HB -0.02 0.12 0.17 -0.04 4.32 4.56 3h7xC1 THR 320 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 3h7xC1 LYS 321 H -0.02 0.40 -0.20 -0.55 8.42 8.05 3h7xC1 LYS 321 HA -0.01 0.03 0.42 -0.75 4.32 4.00 3h7xC1 LYS 321 HB2 -0.01 0.00 0.14 -0.04 1.87 1.96 3h7xC1 LYS 321 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 3h7xC1 LYS 321 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 3h7xC1 LYS 321 HG3 -0.01 0.10 0.10 -0.04 1.46 1.61 3h7xC1 LYS 321 HD2 -0.01 0.06 0.01 -0.04 1.69 1.70 3h7xC1 LYS 321 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3h7xC1 LYS 321 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3h7xC1 LYS 321 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3h7xC1 LYS 322 H -0.01 0.50 -0.16 -0.55 8.42 8.20 3h7xC1 LYS 322 HA -0.01 0.01 0.53 -0.75 4.32 4.10 3h7xC1 LYS 322 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 3h7xC1 LYS 322 HB3 -0.01 0.10 0.24 -0.04 1.79 2.08 3h7xC1 LYS 322 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.21 3h7xC1 LYS 322 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 3h7xC1 LYS 322 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.65 3h7xC1 LYS 322 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 3h7xC1 LYS 322 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 3h7xC1 LYS 322 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 3h7xC1 ALA 323 H -0.01 0.60 -0.17 -0.55 8.40 8.28 3h7xC1 ALA 323 HA -0.01 0.01 0.32 -0.75 4.34 3.91 3h7xC1 ALA 323 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 3h7xC1 ILE 324 H -0.00 0.52 -0.08 -0.55 8.25 8.14 3h7xC1 ILE 324 HA 0.01 0.02 0.53 -0.75 4.18 3.98 3h7xC1 ILE 324 HB -0.00 0.06 0.23 -0.04 1.89 2.13 3h7xC1 ILE 324 HG12 0.00 -0.04 0.06 -0.04 1.49 1.46 3h7xC1 ILE 324 HG13 -0.00 0.08 0.11 -0.04 1.21 1.35 3h7xC1 ILE 324 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3h7xC1 ILE 324 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.77 3h7xC1 ARG 325 H -0.00 0.65 -0.08 -0.55 8.46 8.47 3h7xC1 ARG 325 HA 0.00 0.00 0.32 -0.75 4.34 3.91 3h7xC1 ARG 325 HB2 -0.00 0.00 0.17 -0.04 1.90 2.03 3h7xC1 ARG 325 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 3h7xC1 ARG 325 HG2 -0.00 -0.06 0.03 -0.04 1.67 1.60 3h7xC1 ARG 325 HG3 -0.00 0.20 0.08 -0.04 1.67 1.91 3h7xC1 ARG 325 HD2 -0.00 0.00 0.01 -0.04 3.22 3.18 3h7xC1 ARG 325 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3h7xC1 GLU 326 H 0.01 0.58 -0.07 -0.55 8.60 8.57 3h7xC1 GLU 326 HA 0.02 0.05 0.63 -0.75 4.29 4.23 3h7xC1 GLU 326 HB2 -0.00 0.08 0.16 -0.04 2.09 2.29 3h7xC1 GLU 326 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.94 3h7xC1 GLU 326 HG2 0.00 -0.05 0.03 -0.04 2.34 2.27 3h7xC1 GLU 326 HG3 -0.00 0.23 0.08 -0.04 2.34 2.60 3h7xC1 SER 327 H 0.02 0.70 0.06 -0.55 8.46 8.69 3h7xC1 SER 327 HA 0.06 0.01 0.53 -0.75 4.49 4.34 3h7xC1 SER 327 HB2 0.03 0.02 0.03 -0.04 3.95 3.99 3h7xC1 SER 327 HB3 0.04 -0.05 0.08 -0.04 3.93 3.96 3h7xC1 ASN 328 H 0.03 0.69 -0.13 -0.55 8.53 8.58 3h7xC1 ASN 328 HA 0.03 0.01 0.39 -0.75 4.76 4.44 3h7xC1 ASN 328 HB2 0.01 0.19 0.21 -0.04 2.88 3.26 3h7xC1 ASN 328 HB3 0.00 -0.04 0.05 -0.04 2.79 2.76 3h7xC1 ASN 328 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3h7xC1 ASN 328 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 3h7xC1 GLN 329 H 0.05 0.43 -0.24 -0.55 8.47 8.16 3h7xC1 GLN 329 HA 0.04 0.00 0.47 -0.75 4.36 4.11 3h7xC1 GLN 329 HB2 0.02 0.10 0.19 -0.04 2.15 2.42 3h7xC1 GLN 329 HB3 0.05 0.11 0.20 -0.04 2.02 2.34 3h7xC1 GLN 329 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 3h7xC1 GLN 329 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 3h7xC1 GLN 329 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 3h7xC1 GLN 329 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3h7xC1 TYR 330 H 0.18 0.55 -0.10 -0.55 8.29 8.37 3h7xC1 TYR 330 HA 0.06 0.00 0.47 -0.75 4.56 4.34 3h7xC1 TYR 330 HB2 0.02 0.03 0.17 -0.04 3.06 3.24 3h7xC1 TYR 330 HB3 0.03 0.12 0.24 -0.04 2.98 3.32 3h7xC1 TYR 330 HD2 0.03 0.02 0.01 -0.04 7.15 7.17 3h7xC1 TYR 330 HE2 0.06 0.00 0.01 -0.04 6.85 6.88 3h7xC1 THR 331 H 0.11 0.41 -0.43 -0.55 8.28 7.82 3h7xC1 THR 331 HA 0.01 -0.00 0.12 -0.75 4.39 3.76 3h7xC1 THR 331 HB 0.04 0.18 0.23 -0.04 4.32 4.72 3h7xC1 THR 331 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 3h7xC1 ASP 332 H 0.03 0.61 0.10 -0.55 8.40 8.59 3h7xC1 ASP 332 HA 0.07 -0.01 0.62 -0.75 4.63 4.56 3h7xC1 ASP 332 HB2 0.05 0.12 0.22 -0.04 2.71 3.05 3h7xC1 ASP 332 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.69 3h7xC1 HIS 333 H 0.09 0.59 -0.30 -0.55 8.41 8.25 3h7xC1 HIS 333 HA -0.09 -0.00 0.50 -0.75 4.63 4.28 3h7xC1 HIS 333 HB2 -0.07 0.01 0.13 -0.04 3.26 3.29 3h7xC1 HIS 333 HB3 -0.17 0.17 0.23 -0.04 3.20 3.39 3h7xC1 HIS 333 HD2 -0.27 0.02 -0.01 -0.04 6.97 6.66 3h7xC1 HIS 333 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 3h7xC1 LYS 334 H -0.15 0.59 -0.03 -0.55 8.42 8.27 3h7xC1 LYS 334 HA -0.27 -0.00 0.35 -0.75 4.32 3.65 3h7xC1 LYS 334 HB2 -0.09 0.15 0.20 -0.04 1.87 2.09 3h7xC1 LYS 334 HB3 -0.07 -0.06 -0.01 -0.04 1.79 1.60 3h7xC1 LYS 334 HG2 -0.47 0.07 0.03 -0.04 1.46 1.04 3h7xC1 LYS 334 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 3h7xC1 LYS 334 HD2 -0.37 -0.01 0.02 -0.04 1.69 1.29 3h7xC1 LYS 334 HD3 -0.21 -0.01 0.02 -0.04 1.68 1.43 3h7xC1 LYS 334 HE2 -0.05 -0.00 0.02 -0.04 2.99 2.92 3h7xC1 LYS 334 HE3 -0.13 -0.04 0.05 -0.04 2.99 2.83 3h7xC1 PHE 335 H 0.15 0.72 -0.01 -0.55 8.34 8.65 3h7xC1 PHE 335 HA -0.04 -0.02 0.37 -0.75 4.62 4.18 3h7xC1 PHE 335 HB2 -0.00 0.07 0.15 -0.04 3.15 3.32 3h7xC1 PHE 335 HB3 0.04 0.20 0.22 -0.04 3.06 3.48 3h7xC1 PHE 335 HD2 -0.03 0.02 -0.02 -0.04 7.28 7.22 3h7xC1 PHE 335 HE2 -0.04 0.00 -0.01 -0.04 7.38 7.28 3h7xC1 PHE 335 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 3h7xC1 HIS 336 H 0.27 0.55 -0.34 -0.55 8.41 8.34 3h7xC1 HIS 336 HA -0.04 -0.03 0.32 -0.75 4.63 4.12 3h7xC1 HIS 336 HB2 -0.01 0.35 0.23 -0.04 3.26 3.79 3h7xC1 HIS 336 HB3 -0.07 -0.01 -0.12 -0.04 3.20 2.96 3h7xC1 HIS 336 HD2 0.15 0.08 0.02 -0.04 6.97 7.17 3h7xC1 HIS 336 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.72 3h7xC1 GLN 337 H -0.06 0.46 -0.01 -0.55 8.47 8.32 3h7xC1 GLN 337 HA -0.05 0.01 0.60 -0.75 4.36 4.16 3h7xC1 GLN 337 HB2 -0.12 0.14 0.19 -0.04 2.15 2.32 3h7xC1 GLN 337 HB3 -0.10 -0.06 0.06 -0.04 2.02 1.89 3h7xC1 GLN 337 HG2 -0.26 -0.05 0.09 -0.04 2.40 2.15 3h7xC1 GLN 337 HG3 -0.40 0.26 0.15 -0.04 2.39 2.36 3h7xC1 GLN 337 HE21 -0.05 -0.02 0.01 -0.04 6.97 6.87 3h7xC1 GLN 337 HE22 -0.09 -0.01 0.02 -0.04 7.69 7.57 3h7xC1 LEU 338 H -0.11 0.59 -0.11 -0.55 8.37 8.20 3h7xC1 LEU 338 HA -0.10 -0.00 0.48 -0.75 4.35 3.97 3h7xC1 LEU 338 HB2 -0.17 0.14 0.18 -0.04 1.64 1.75 3h7xC1 LEU 338 HB3 -0.14 -0.06 0.03 -0.04 1.64 1.43 3h7xC1 LEU 338 HG -0.07 0.01 0.04 -0.04 1.64 1.58 3h7xC1 LEU 338 HD13 -0.04 -0.01 -0.02 -0.04 0.93 0.82 3h7xC1 LEU 338 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 3h7xC1 ASP 339 H -0.32 0.84 0.14 -0.55 8.40 8.51 3h7xC1 ASP 339 HA -0.26 -0.01 0.61 -0.75 4.63 4.21 3h7xC1 ASP 339 HB2 -0.44 0.14 0.16 -0.04 2.71 2.54 3h7xC1 ASP 339 HB3 -0.26 0.04 -0.10 -0.04 2.70 2.34 3h7xC1 ASN 340 H -0.12 0.66 -0.08 -0.55 8.53 8.44 3h7xC1 ASN 340 HA -0.07 -0.01 0.63 -0.75 4.76 4.56 3h7xC1 ASN 340 HB2 -0.04 0.21 0.25 -0.04 2.88 3.26 3h7xC1 ASN 340 HB3 -0.03 -0.05 0.00 -0.04 2.79 2.67 3h7xC1 ASN 340 HD21 0.03 -0.03 0.02 -0.04 7.03 7.02 3h7xC1 ASN 340 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 3h7xC1 ARG 341 H -0.08 0.52 -0.08 -0.55 8.46 8.27 3h7xC1 ARG 341 HA -0.04 0.02 0.70 -0.75 4.34 4.26 3h7xC1 ARG 341 HB2 -0.06 0.11 0.20 -0.04 1.90 2.11 3h7xC1 ARG 341 HB3 -0.05 -0.03 0.04 -0.04 1.80 1.72 3h7xC1 ARG 341 HG2 -0.03 -0.04 0.08 -0.04 1.67 1.63 3h7xC1 ARG 341 HG3 -0.04 0.06 0.04 -0.04 1.67 1.69 3h7xC1 ARG 341 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 3h7xC1 ARG 341 HD3 -0.03 0.01 0.00 -0.04 3.22 3.16 3h7xC1 LEU 342 H -0.09 0.64 0.01 -0.55 8.37 8.38 3h7xC1 LEU 342 HA -0.06 0.02 0.54 -0.75 4.35 4.11 3h7xC1 LEU 342 HB2 -0.12 0.14 0.28 -0.04 1.64 1.90 3h7xC1 LEU 342 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.51 3h7xC1 LEU 342 HG -0.09 0.04 0.06 -0.04 1.64 1.62 3h7xC1 LEU 342 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 3h7xC1 LEU 342 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.83 3h7xC1 ASP 343 H -0.07 0.58 -0.13 -0.55 8.40 8.23 3h7xC1 ASP 343 HA -0.04 0.03 0.34 -0.75 4.63 4.20 3h7xC1 ASP 343 HB2 -0.05 0.12 0.16 -0.04 2.71 2.90 3h7xC1 ASP 343 HB3 -0.04 -0.04 0.01 -0.04 2.70 2.59 3h7xC1 LYS 344 H -0.04 0.36 -0.30 -0.55 8.42 7.88 3h7xC1 LYS 344 HA -0.02 0.00 0.53 -0.75 4.32 4.08 3h7xC1 LYS 344 HB2 -0.03 0.16 0.21 -0.04 1.87 2.17 3h7xC1 LYS 344 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 3h7xC1 LYS 344 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 3h7xC1 LYS 344 HG3 -0.02 0.00 0.06 -0.04 1.46 1.46 3h7xC1 LYS 344 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 3h7xC1 LYS 344 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 3h7xC1 LYS 344 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 3h7xC1 LYS 344 HE3 -0.02 0.07 0.02 -0.04 2.99 3.02 3h7xC1 LEU 345 H -0.03 0.46 -0.21 -0.55 8.37 8.04 3h7xC1 LEU 345 HA -0.02 0.07 0.74 -0.75 4.35 4.39 3h7xC1 LEU 345 HB2 -0.03 0.10 0.14 -0.04 1.64 1.81 3h7xC1 LEU 345 HB3 -0.03 0.08 0.16 -0.04 1.64 1.81 3h7xC1 LEU 345 HG -0.02 -0.02 0.04 -0.04 1.64 1.61 3h7xC1 LEU 345 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 3h7xC1 LEU 345 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.76 3h7xC1 ASP 346 H -0.03 0.83 0.12 -0.55 8.40 8.78 3h7xC1 ASP 346 HA -0.02 0.01 0.41 -0.75 4.63 4.28 3h7xC1 ASP 346 HB2 -0.03 0.06 0.19 -0.04 2.71 2.88 3h7xC1 ASP 346 HB3 -0.02 -0.01 -0.12 -0.04 2.70 2.51 3h7xC1 THR 347 H -0.02 0.31 -0.37 -0.55 8.28 7.64 3h7xC1 THR 347 HA -0.01 0.06 0.44 -0.75 4.39 4.12 3h7xC1 THR 347 HB -0.02 0.12 0.14 -0.04 4.32 4.52 3h7xC1 THR 347 HG23 -0.01 0.00 0.10 -0.04 1.22 1.27 3h7xC1 ARG 348 H -0.01 0.32 -0.10 -0.55 8.46 8.11 3h7xC1 ARG 348 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 3h7xC1 ARG 348 HB2 -0.01 0.18 0.26 -0.04 1.90 2.28 3h7xC1 ARG 348 HB3 -0.01 0.00 -0.04 -0.04 1.80 1.71 3h7xC1 ARG 348 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.64 3h7xC1 ARG 348 HG3 -0.01 0.02 0.14 -0.04 1.67 1.77 3h7xC1 ARG 348 HD2 -0.01 0.03 0.10 -0.04 3.22 3.30 3h7xC1 ARG 348 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3h7xC1 VAL 349 H -0.01 0.54 -0.16 -0.55 8.24 8.06 3h7xC1 VAL 349 HA -0.01 0.01 0.43 -0.75 4.13 3.81 3h7xC1 VAL 349 HB -0.01 0.09 0.10 -0.04 2.12 2.26 3h7xC1 VAL 349 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 3h7xC1 VAL 349 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.90 3h7xC1 ASP 350 H -0.01 0.43 -0.25 -0.55 8.40 8.02 3h7xC1 ASP 350 HA -0.01 0.04 0.24 -0.75 4.63 4.14 3h7xC1 ASP 350 HB2 -0.01 0.06 0.21 -0.04 2.71 2.93 3h7xC1 ASP 350 HB3 -0.01 -0.06 0.07 -0.04 2.70 2.66 3h7xC1 LYS 351 H -0.01 0.45 -0.12 -0.55 8.42 8.19 3h7xC1 LYS 351 HA -0.01 0.12 0.74 -0.75 4.32 4.42 3h7xC1 LYS 351 HB2 -0.01 0.05 0.16 -0.04 1.87 2.04 3h7xC1 LYS 351 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.70 3h7xC1 LYS 351 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 3h7xC1 LYS 351 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 3h7xC1 LYS 351 HD2 -0.01 0.02 -0.19 -0.04 1.69 1.46 3h7xC1 LYS 351 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3h7xC1 LYS 351 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3h7xC1 LYS 351 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3h7xC1 GLY 352 H -0.01 0.89 0.20 -0.55 8.43 8.96 3h7xC1 GLY 352 HA2 -0.01 -0.03 0.48 -0.51 4.01 3.94 3h7xC1 GLY 352 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 3h7xC1 LEU 353 H -0.01 0.01 -1.52 -0.55 8.37 6.31 3h7xC1 LEU 353 HA -0.01 0.05 0.69 -0.75 4.35 4.33 3h7xC1 LEU 353 HB2 -0.01 0.27 0.06 -0.04 1.64 1.92 3h7xC1 LEU 353 HB3 -0.01 0.16 0.04 -0.04 1.64 1.79 3h7xC1 LEU 353 HG -0.00 -0.03 0.21 -0.04 1.64 1.78 3h7xC1 LEU 353 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 3h7xC1 LEU 353 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 3h7xC1 ALA 354 H -0.00 0.79 -0.10 -0.55 8.40 8.53 3h7xC1 ALA 354 HA -0.00 0.01 0.25 -0.75 4.34 3.84 3h7xC1 ALA 354 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38