============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 3 1.040 29.898 -9.935 20.995 -99.200 -91.000 TRP6 3 1.020 29.879 -11.925 19.711 -99.200 -91.000 TRP 4 1.040 32.609 -0.673 18.481 -99.200 -91.000 TRP6 4 1.020 30.965 0.249 17.035 -99.200 -91.000 PHE 7 1.000 28.113 -2.999 12.896 -99.200 -91.000 TYR 31 0.840 10.859 -4.748 25.992 -99.200 -91.000 PHE 42 1.000 24.384 -1.308 9.977 -99.200 -91.000 HIS 53 0.900 7.011 5.017 13.671 -99.200 -91.000 HIS 55 0.900 3.809 12.294 3.358 -99.200 -91.000 HIS 60 0.900 17.640 3.870 -5.679 -99.200 -91.000 PHE 64 1.000 16.393 -5.079 -0.159 -99.200 -91.000 TYR 71 0.840 22.160 -6.618 7.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q7lD1 ASN 321 HA 0.14 -0.03 0.22 -0.75 4.76 4.33 1q7lD1 ASN 321 HB2 0.01 0.01 -0.06 -0.04 2.88 2.80 1q7lD1 ASN 321 HB3 0.05 -0.01 0.04 -0.04 2.79 2.84 1q7lD1 ASN 321 HD21 0.03 0.03 0.06 -0.04 7.03 7.10 1q7lD1 ASN 321 HD22 0.06 -0.05 0.10 -0.04 7.74 7.81 1q7lD1 PRO 322 HA -0.13 0.05 0.15 -0.51 4.44 4.00 1q7lD1 PRO 322 HB2 -0.66 0.08 -0.05 -0.04 2.28 1.61 1q7lD1 PRO 322 HB3 -0.30 0.05 0.09 -0.04 2.02 1.82 1q7lD1 PRO 322 HG2 -1.15 -0.00 0.06 -0.04 2.03 0.90 1q7lD1 PRO 322 HG3 -0.41 0.08 0.07 -0.04 2.03 1.73 1q7lD1 PRO 322 HD2 -0.06 0.21 0.17 -0.04 3.68 3.96 1q7lD1 PRO 322 HD3 -0.10 0.09 0.19 -0.04 3.65 3.79 1q7lD1 TRP 323 H -0.08 0.20 -0.17 -0.55 7.97 7.37 1q7lD1 TRP 323 HA 0.08 0.15 0.58 -0.75 4.62 4.67 1q7lD1 TRP 323 HB2 0.10 -0.04 0.02 -0.04 3.23 3.27 1q7lD1 TRP 323 HB3 0.09 0.01 -0.03 -0.04 3.23 3.26 1q7lD1 TRP 323 HD1 0.05 0.02 0.02 -0.04 7.22 7.26 1q7lD1 TRP 323 HE1 0.03 0.04 0.02 -0.04 10.20 10.25 1q7lD1 TRP 323 HE3 0.06 -0.07 0.05 -0.04 7.59 7.59 1q7lD1 TRP 323 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.42 1q7lD1 TRP 323 HZ3 0.04 0.26 0.10 -0.04 7.13 7.49 1q7lD1 TRP 323 HH2 0.03 0.05 -0.00 -0.04 7.19 7.22 1q7lD1 TRP 324 H 0.46 0.17 -0.12 -0.55 7.97 7.93 1q7lD1 TRP 324 HA 0.11 0.02 0.49 -0.75 4.62 4.49 1q7lD1 TRP 324 HB2 0.05 0.00 0.07 -0.04 3.23 3.31 1q7lD1 TRP 324 HB3 0.05 0.14 0.08 -0.04 3.23 3.46 1q7lD1 TRP 324 HD1 0.02 0.04 -0.09 -0.04 7.22 7.15 1q7lD1 TRP 324 HE1 0.02 0.01 -0.05 -0.04 10.20 10.15 1q7lD1 TRP 324 HE3 -0.14 -0.01 -0.00 -0.04 7.59 7.40 1q7lD1 TRP 324 HZ2 0.03 0.02 -0.03 -0.04 7.44 7.43 1q7lD1 TRP 324 HZ3 -0.22 0.00 -0.05 -0.04 7.13 6.82 1q7lD1 TRP 324 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.12 1q7lD1 ALA 325 H 0.13 0.58 -0.21 -0.55 8.40 8.35 1q7lD1 ALA 325 HA -0.18 0.01 0.37 -0.75 4.34 3.79 1q7lD1 ALA 325 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1q7lD1 ALA 326 H 0.01 0.47 -0.22 -0.55 8.40 8.11 1q7lD1 ALA 326 HA -0.06 0.02 0.38 -0.75 4.34 3.93 1q7lD1 ALA 326 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 1q7lD1 PHE 327 H 0.16 0.66 -0.08 -0.55 8.34 8.54 1q7lD1 PHE 327 HA -0.13 0.00 0.39 -0.75 4.62 4.14 1q7lD1 PHE 327 HB2 0.03 0.05 0.07 -0.04 3.15 3.26 1q7lD1 PHE 327 HB3 -0.15 0.04 0.13 -0.04 3.06 3.04 1q7lD1 PHE 327 HD2 -0.28 0.03 -0.15 -0.04 7.28 6.83 1q7lD1 PHE 327 HE2 -0.35 -0.01 -0.11 -0.04 7.38 6.87 1q7lD1 PHE 327 HZ -1.96 -0.03 -0.12 -0.04 7.32 5.16 1q7lD1 SER 328 H -0.39 0.74 -0.16 -0.55 8.46 8.11 1q7lD1 SER 328 HA -0.46 -0.03 0.36 -0.75 4.49 3.60 1q7lD1 SER 328 HB2 -0.56 0.12 0.12 -0.04 3.95 3.59 1q7lD1 SER 328 HB3 -0.46 -0.07 0.00 -0.04 3.93 3.36 1q7lD1 ARG 329 H -0.22 0.59 -0.17 -0.55 8.46 8.12 1q7lD1 ARG 329 HA -0.14 -0.02 0.43 -0.75 4.34 3.85 1q7lD1 ARG 329 HB2 -0.11 0.03 0.12 -0.04 1.90 1.89 1q7lD1 ARG 329 HB3 -0.12 0.14 0.18 -0.04 1.80 1.96 1q7lD1 ARG 329 HG2 -0.09 -0.00 -0.21 -0.04 1.67 1.33 1q7lD1 ARG 329 HG3 -0.08 -0.06 0.02 -0.04 1.67 1.50 1q7lD1 ARG 329 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1q7lD1 ARG 329 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 1q7lD1 VAL 330 H -0.20 0.58 -0.11 -0.55 8.24 7.96 1q7lD1 VAL 330 HA -0.14 0.02 0.43 -0.75 4.13 3.68 1q7lD1 VAL 330 HB -0.32 0.12 0.15 -0.04 2.12 2.03 1q7lD1 VAL 330 HG13 -0.20 -0.03 -0.24 -0.04 0.97 0.46 1q7lD1 VAL 330 HG23 -0.11 0.04 0.04 -0.04 0.95 0.88 1q7lD1 CYS 331 H -0.37 0.51 -0.18 -0.55 8.50 7.92 1q7lD1 CYS 331 HA -0.24 0.00 0.22 -0.75 4.58 3.81 1q7lD1 CYS 331 HB2 -0.31 0.09 0.09 -0.04 2.97 2.80 1q7lD1 CYS 331 HB3 -0.19 -0.04 -0.08 -0.04 2.97 2.62 1q7lD1 LYS 332 H -0.18 0.62 -0.12 -0.55 8.42 8.19 1q7lD1 LYS 332 HA -0.08 0.04 0.53 -0.75 4.32 4.05 1q7lD1 LYS 332 HB2 -0.11 0.01 0.13 -0.04 1.87 1.87 1q7lD1 LYS 332 HB3 -0.11 0.08 0.17 -0.04 1.79 1.90 1q7lD1 LYS 332 HG2 -0.06 0.00 -0.16 -0.04 1.46 1.21 1q7lD1 LYS 332 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1q7lD1 LYS 332 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.57 1q7lD1 LYS 332 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.57 1q7lD1 LYS 332 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1q7lD1 LYS 332 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1q7lD1 ASP 333 H -0.11 0.60 -0.15 -0.55 8.40 8.19 1q7lD1 ASP 333 HA -0.06 -0.02 0.37 -0.75 4.63 4.17 1q7lD1 ASP 333 HB2 -0.09 0.12 0.18 -0.04 2.71 2.88 1q7lD1 ASP 333 HB3 -0.06 -0.08 0.05 -0.04 2.70 2.57 1q7lD1 MET 334 H -0.10 0.44 -0.32 -0.55 8.47 7.95 1q7lD1 MET 334 HA -0.05 0.08 0.64 -0.75 4.52 4.44 1q7lD1 MET 334 HB2 -0.11 0.05 0.08 -0.04 2.15 2.14 1q7lD1 MET 334 HB3 -0.07 -0.09 0.11 -0.04 2.03 1.94 1q7lD1 MET 334 HG2 -0.06 -0.03 -0.03 -0.04 2.63 2.47 1q7lD1 MET 334 HG3 -0.10 0.11 -0.03 -0.04 2.56 2.51 1q7lD1 MET 334 HE3 -0.05 -0.02 -0.10 -0.04 2.10 1.89 1q7lD1 ASN 335 H -0.06 0.51 -0.50 -0.55 8.53 7.94 1q7lD1 ASN 335 HA -0.04 0.04 0.28 -0.75 4.76 4.29 1q7lD1 ASN 335 HB2 -0.03 0.13 -0.07 -0.04 2.88 2.88 1q7lD1 ASN 335 HB3 -0.02 -0.11 0.19 -0.04 2.79 2.80 1q7lD1 ASN 335 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.90 1q7lD1 ASN 335 HD22 -0.02 -0.02 -0.12 -0.04 7.74 7.54 1q7lD1 LEU 336 H -0.06 0.61 -0.09 -0.55 8.37 8.28 1q7lD1 LEU 336 HA -0.01 0.09 0.65 -0.75 4.35 4.33 1q7lD1 LEU 336 HB2 -0.07 -0.06 -0.08 -0.04 1.64 1.39 1q7lD1 LEU 336 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 1q7lD1 LEU 336 HG -0.08 0.07 -0.14 -0.04 1.64 1.45 1q7lD1 LEU 336 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.71 1q7lD1 LEU 336 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1q7lD1 THR 337 H 0.02 0.13 0.13 -0.55 8.28 8.01 1q7lD1 THR 337 HA 0.02 0.15 0.80 -0.75 4.39 4.61 1q7lD1 THR 337 HB 0.03 -0.05 0.13 -0.04 4.32 4.38 1q7lD1 THR 337 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.07 1q7lD1 LEU 338 H 0.06 0.21 0.11 -0.55 8.37 8.20 1q7lD1 LEU 338 HA 0.14 0.15 0.85 -0.75 4.35 4.74 1q7lD1 LEU 338 HB2 0.15 0.01 0.03 -0.04 1.64 1.79 1q7lD1 LEU 338 HB3 0.26 -0.00 -0.13 -0.04 1.64 1.73 1q7lD1 LEU 338 HG 0.02 0.05 -0.23 -0.04 1.64 1.43 1q7lD1 LEU 338 HD13 0.07 0.00 -0.09 -0.04 0.93 0.87 1q7lD1 LEU 338 HD23 0.15 0.02 -0.17 -0.04 0.89 0.85 1q7lD1 GLU 339 H 0.14 0.18 0.04 -0.55 8.60 8.42 1q7lD1 GLU 339 HA 0.09 0.23 0.85 -0.75 4.29 4.71 1q7lD1 GLU 339 HB2 0.08 -0.04 0.15 -0.04 2.09 2.23 1q7lD1 GLU 339 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 1q7lD1 GLU 339 HG2 0.05 0.06 -0.03 -0.04 2.34 2.39 1q7lD1 GLU 339 HG3 0.06 -0.04 -0.34 -0.04 2.34 1.98 1q7lD1 PRO 340 HA 0.05 0.04 0.53 -0.51 4.44 4.55 1q7lD1 PRO 340 HB2 -0.03 -0.00 -0.02 -0.04 2.28 2.19 1q7lD1 PRO 340 HB3 -0.14 0.03 0.05 -0.04 2.02 1.92 1q7lD1 PRO 340 HG2 0.17 0.04 0.02 -0.04 2.03 2.21 1q7lD1 PRO 340 HG3 0.34 0.02 -0.04 -0.04 2.03 2.31 1q7lD1 PRO 340 HD2 0.09 0.09 0.15 -0.04 3.68 3.97 1q7lD1 PRO 340 HD3 0.16 0.29 -0.23 -0.04 3.65 3.83 1q7lD1 GLU 341 H -0.01 0.24 0.25 -0.55 8.60 8.53 1q7lD1 GLU 341 HA -0.01 0.12 0.75 -0.75 4.29 4.39 1q7lD1 GLU 341 HB2 0.00 0.02 0.03 -0.04 2.09 2.10 1q7lD1 GLU 341 HB3 -0.01 -0.05 0.10 -0.04 1.99 1.99 1q7lD1 GLU 341 HG2 0.03 0.16 -0.43 -0.04 2.34 2.06 1q7lD1 GLU 341 HG3 0.02 -0.04 -0.04 -0.04 2.34 2.23 1q7lD1 ILE 342 H -0.03 0.08 0.11 -0.55 8.25 7.86 1q7lD1 ILE 342 HA -0.06 0.07 0.41 -0.75 4.18 3.85 1q7lD1 ILE 342 HB -0.04 0.05 0.05 -0.04 1.89 1.91 1q7lD1 ILE 342 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.41 1q7lD1 ILE 342 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.11 1q7lD1 ILE 342 HG23 -0.04 0.00 0.03 -0.04 0.93 0.89 1q7lD1 ILE 342 HD13 -0.03 0.00 -0.47 -0.04 0.88 0.34 1q7lD1 MET 343 H -0.06 0.10 0.16 -0.55 8.47 8.13 1q7lD1 MET 343 HA -0.04 0.15 0.66 -0.75 4.52 4.54 1q7lD1 MET 343 HB2 -0.07 0.00 0.11 -0.04 2.15 2.15 1q7lD1 MET 343 HB3 -0.06 -0.03 0.13 -0.04 2.03 2.04 1q7lD1 MET 343 HG2 -0.05 0.19 -0.19 -0.04 2.63 2.54 1q7lD1 MET 343 HG3 -0.04 -0.05 0.03 -0.04 2.56 2.46 1q7lD1 MET 343 HE3 -0.06 0.00 -0.15 -0.04 2.10 1.85 1q7lD1 PRO 344 HA -0.03 0.05 0.45 -0.51 4.44 4.40 1q7lD1 PRO 344 HB2 -0.03 -0.02 -0.07 -0.04 2.28 2.11 1q7lD1 PRO 344 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1q7lD1 PRO 344 HG2 -0.03 0.02 0.03 -0.04 2.03 2.00 1q7lD1 PRO 344 HG3 -0.02 0.02 0.02 -0.04 2.03 2.01 1q7lD1 PRO 344 HD2 -0.03 0.04 0.23 -0.04 3.68 3.88 1q7lD1 PRO 344 HD3 -0.02 0.24 0.20 -0.04 3.65 4.03 1q7lD1 ALA 345 H -0.04 0.13 0.08 -0.55 8.40 8.03 1q7lD1 ALA 345 HA -0.09 0.17 0.62 -0.75 4.34 4.28 1q7lD1 ALA 345 HB3 -0.05 0.01 0.15 -0.04 1.41 1.48 1q7lD1 ALA 346 H -0.09 0.66 -0.24 -0.55 8.40 8.18 1q7lD1 ALA 346 HA -0.10 0.12 0.64 -0.75 4.34 4.24 1q7lD1 ALA 346 HB3 -0.02 0.01 -0.16 -0.04 1.41 1.20 1q7lD1 GLY 347 H -0.02 0.15 0.11 -0.55 8.43 8.12 1q7lD1 GLY 347 HA2 0.03 0.07 0.36 -0.51 4.01 3.96 1q7lD1 GLY 347 HA3 -0.01 0.14 0.45 -0.51 4.01 4.08 1q7lD1 ASP 348 H 0.04 0.19 0.17 -0.55 8.40 8.25 1q7lD1 ASP 348 HA 0.18 0.10 0.43 -0.75 4.63 4.58 1q7lD1 ASP 348 HB2 0.04 -0.01 0.11 -0.04 2.71 2.81 1q7lD1 ASP 348 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 1q7lD1 ASN 349 H -0.01 0.12 -0.17 -0.55 8.53 7.92 1q7lD1 ASN 349 HA -0.01 0.04 0.42 -0.75 4.76 4.46 1q7lD1 ASN 349 HB2 -0.03 0.04 0.03 -0.04 2.88 2.88 1q7lD1 ASN 349 HB3 -0.04 0.07 -0.04 -0.04 2.79 2.73 1q7lD1 ASN 349 HD21 0.00 0.27 -0.18 -0.04 7.03 7.08 1q7lD1 ASN 349 HD22 -0.01 -0.03 -0.23 -0.04 7.74 7.42 1q7lD1 ARG 350 H -0.17 0.40 -0.59 -0.55 8.46 7.54 1q7lD1 ARG 350 HA -0.17 0.08 0.29 -0.75 4.34 3.78 1q7lD1 ARG 350 HB2 -0.30 -0.06 -0.26 -0.04 1.90 1.24 1q7lD1 ARG 350 HB3 -0.87 0.06 -0.10 -0.04 1.80 0.85 1q7lD1 ARG 350 HG2 -0.38 -0.00 -0.23 -0.04 1.67 1.01 1q7lD1 ARG 350 HG3 -0.22 -0.03 -0.12 -0.04 1.67 1.26 1q7lD1 ARG 350 HD2 -0.23 0.17 -0.22 -0.04 3.22 2.90 1q7lD1 ARG 350 HD3 -0.66 -0.04 -0.13 -0.04 3.22 2.35 1q7lD1 TYR 351 H -0.18 0.31 -0.29 -0.55 8.29 7.58 1q7lD1 TYR 351 HA -0.01 0.09 0.42 -0.75 4.56 4.31 1q7lD1 TYR 351 HB2 -0.01 0.08 0.10 -0.04 3.06 3.19 1q7lD1 TYR 351 HB3 -0.01 0.00 0.01 -0.04 2.98 2.94 1q7lD1 TYR 351 HD2 -0.00 0.02 -0.02 -0.04 7.15 7.10 1q7lD1 TYR 351 HE2 -0.00 -0.03 -0.07 -0.04 6.85 6.71 1q7lD1 ILE 352 H 0.07 0.37 0.04 -0.55 8.25 8.18 1q7lD1 ILE 352 HA 0.03 0.05 0.41 -0.75 4.18 3.92 1q7lD1 ILE 352 HB 0.00 -0.06 0.08 -0.04 1.89 1.88 1q7lD1 ILE 352 HG12 0.06 0.00 0.02 -0.04 1.49 1.53 1q7lD1 ILE 352 HG13 0.02 -0.05 -0.08 -0.04 1.21 1.06 1q7lD1 ILE 352 HG23 -0.03 0.04 -0.19 -0.04 0.93 0.71 1q7lD1 ILE 352 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 1q7lD1 ARG 353 H -0.02 0.56 -0.18 -0.55 8.46 8.27 1q7lD1 ARG 353 HA -0.02 0.27 0.50 -0.75 4.34 4.34 1q7lD1 ARG 353 HB2 -0.05 0.12 0.09 -0.04 1.90 2.02 1q7lD1 ARG 353 HB3 -0.04 -0.06 -0.00 -0.04 1.80 1.66 1q7lD1 ARG 353 HG2 -0.04 -0.08 0.01 -0.04 1.67 1.53 1q7lD1 ARG 353 HG3 -0.05 -0.06 -0.03 -0.04 1.67 1.49 1q7lD1 ARG 353 HD2 -0.04 0.38 0.03 -0.04 3.22 3.56 1q7lD1 ARG 353 HD3 -0.05 -0.08 0.01 -0.04 3.22 3.07 1q7lD1 ALA 354 H -0.01 0.30 -0.34 -0.55 8.40 7.81 1q7lD1 ALA 354 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1q7lD1 ALA 354 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1q7lD1 VAL 355 H 0.03 0.37 -0.33 -0.55 8.24 7.76 1q7lD1 VAL 355 HA 0.02 0.16 0.86 -0.75 4.13 4.41 1q7lD1 VAL 355 HB 0.01 -0.05 0.19 -0.04 2.12 2.23 1q7lD1 VAL 355 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 1q7lD1 VAL 355 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1q7lD1 GLY 356 H 0.00 0.45 -0.49 -0.55 8.43 7.84 1q7lD1 GLY 356 HA2 0.00 0.03 0.21 -0.51 4.01 3.75 1q7lD1 GLY 356 HA3 0.01 0.04 0.31 -0.51 4.01 3.85 1q7lD1 VAL 357 H -0.01 0.33 -0.08 -0.55 8.24 7.93 1q7lD1 VAL 357 HA -0.03 0.13 0.69 -0.75 4.13 4.16 1q7lD1 VAL 357 HB -0.04 -0.02 -0.01 -0.04 2.12 2.01 1q7lD1 VAL 357 HG13 -0.11 0.05 -0.09 -0.04 0.97 0.78 1q7lD1 VAL 357 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1q7lD1 PRO 358 HA -0.03 0.04 0.50 -0.51 4.44 4.45 1q7lD1 PRO 358 HB2 -0.20 -0.04 -0.01 -0.04 2.28 1.99 1q7lD1 PRO 358 HB3 0.09 0.00 0.09 -0.04 2.02 2.16 1q7lD1 PRO 358 HG2 0.08 -0.00 0.10 -0.04 2.03 2.17 1q7lD1 PRO 358 HG3 0.11 0.07 0.10 -0.04 2.03 2.26 1q7lD1 PRO 358 HD2 -0.10 0.04 0.24 -0.04 3.68 3.82 1q7lD1 PRO 358 HD3 0.01 0.38 0.33 -0.04 3.65 4.33 1q7lD1 ALA 359 H -0.05 0.25 0.21 -0.55 8.40 8.26 1q7lD1 ALA 359 HA -0.10 0.10 0.55 -0.75 4.34 4.14 1q7lD1 ALA 359 HB3 -0.05 0.03 -0.14 -0.04 1.41 1.21 1q7lD1 LEU 360 H -0.05 0.27 0.16 -0.55 8.37 8.21 1q7lD1 LEU 360 HA -0.08 0.16 0.71 -0.75 4.35 4.40 1q7lD1 LEU 360 HB2 -0.16 -0.02 -0.06 -0.04 1.64 1.37 1q7lD1 LEU 360 HB3 -0.20 0.07 -0.09 -0.04 1.64 1.38 1q7lD1 LEU 360 HG -0.05 -0.06 -0.36 -0.04 1.64 1.13 1q7lD1 LEU 360 HD13 -0.48 0.00 -0.11 -0.04 0.93 0.30 1q7lD1 LEU 360 HD23 -0.12 0.03 0.03 -0.04 0.89 0.79 1q7lD1 GLY 361 H -0.02 0.23 0.12 -0.55 8.43 8.22 1q7lD1 GLY 361 HA2 0.07 0.14 0.90 -0.51 4.01 4.61 1q7lD1 GLY 361 HA3 0.04 0.02 0.33 -0.51 4.01 3.88 1q7lD1 PHE 362 H 0.19 0.28 0.07 -0.55 8.34 8.33 1q7lD1 PHE 362 HA 0.08 0.14 0.72 -0.75 4.62 4.81 1q7lD1 PHE 362 HB2 0.06 0.06 -0.36 -0.04 3.15 2.86 1q7lD1 PHE 362 HB3 0.18 -0.01 -0.09 -0.04 3.06 3.10 1q7lD1 PHE 362 HD2 0.17 0.02 -0.10 -0.04 7.28 7.33 1q7lD1 PHE 362 HE2 -0.15 0.01 -0.12 -0.04 7.38 7.08 1q7lD1 PHE 362 HZ -0.10 0.01 -0.12 -0.04 7.32 7.07 1q7lD1 SER 363 H -0.29 0.27 0.12 -0.55 8.46 8.01 1q7lD1 SER 363 HA -0.20 0.22 0.60 -0.75 4.49 4.36 1q7lD1 SER 363 HB2 -0.12 -0.02 0.13 -0.04 3.95 3.91 1q7lD1 SER 363 HB3 -0.07 0.03 0.02 -0.04 3.93 3.86 1q7lD1 PRO 364 HA -0.43 0.12 0.39 -0.51 4.44 4.01 1q7lD1 PRO 364 HB2 -0.11 0.03 0.17 -0.04 2.28 2.33 1q7lD1 PRO 364 HB3 -0.18 0.05 0.06 -0.04 2.02 1.90 1q7lD1 PRO 364 HG2 -0.07 0.00 0.09 -0.04 2.03 2.02 1q7lD1 PRO 364 HG3 -0.18 0.13 0.11 -0.04 2.03 2.04 1q7lD1 PRO 364 HD2 -0.02 0.09 0.11 -0.04 3.68 3.82 1q7lD1 PRO 364 HD3 -0.40 0.16 0.01 -0.04 3.65 3.38 1q7lD1 MET 365 H -0.17 0.64 0.01 -0.55 8.47 8.40 1q7lD1 MET 365 HA -0.02 0.14 0.91 -0.75 4.52 4.79 1q7lD1 MET 365 HB2 -0.04 0.01 0.11 -0.04 2.15 2.19 1q7lD1 MET 365 HB3 -0.00 0.02 -0.00 -0.04 2.03 2.00 1q7lD1 MET 365 HG2 0.02 0.02 -0.16 -0.04 2.63 2.48 1q7lD1 MET 365 HG3 -0.03 -0.08 -0.37 -0.04 2.56 2.04 1q7lD1 MET 365 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 1q7lD1 ASN 366 H -0.00 0.18 0.07 -0.55 8.53 8.23 1q7lD1 ASN 366 HA 0.01 0.20 0.74 -0.75 4.76 4.95 1q7lD1 ASN 366 HB2 0.01 -0.04 0.17 -0.04 2.88 2.99 1q7lD1 ASN 366 HB3 0.02 0.06 0.02 -0.04 2.79 2.85 1q7lD1 ASN 366 HD21 0.00 0.02 -0.02 -0.04 7.03 6.99 1q7lD1 ASN 366 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1q7lD1 ARG 367 H 0.00 0.16 0.12 -0.55 8.46 8.19 1q7lD1 ARG 367 HA -0.00 0.03 0.31 -0.75 4.34 3.92 1q7lD1 ARG 367 HB2 -0.01 0.08 -0.03 -0.04 1.90 1.89 1q7lD1 ARG 367 HB3 -0.02 -0.01 0.19 -0.04 1.80 1.93 1q7lD1 ARG 367 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.47 1q7lD1 ARG 367 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.61 1q7lD1 ARG 367 HD2 -0.00 -0.01 0.08 -0.04 3.22 3.24 1q7lD1 ARG 367 HD3 -0.01 0.03 0.02 -0.04 3.22 3.23 1q7lD1 THR 368 H 0.00 0.14 -0.35 -0.55 8.28 7.52 1q7lD1 THR 368 HA 0.01 0.16 0.84 -0.75 4.39 4.65 1q7lD1 THR 368 HB 0.01 -0.03 -0.16 -0.04 4.32 4.10 1q7lD1 THR 368 HG23 0.01 0.04 -0.03 -0.04 1.22 1.21 1q7lD1 PRO 369 HA -0.00 0.04 0.49 -0.51 4.44 4.45 1q7lD1 PRO 369 HB2 -0.02 0.07 -0.14 -0.04 2.28 2.15 1q7lD1 PRO 369 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 1q7lD1 PRO 369 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1q7lD1 PRO 369 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 1q7lD1 PRO 369 HD2 0.01 0.09 0.25 -0.04 3.68 3.98 1q7lD1 PRO 369 HD3 0.00 0.14 0.11 -0.04 3.65 3.86 1q7lD1 VAL 370 H -0.01 0.13 0.12 -0.55 8.24 7.93 1q7lD1 VAL 370 HA -0.02 0.08 0.45 -0.75 4.13 3.88 1q7lD1 VAL 370 HB -0.02 0.01 0.22 -0.04 2.12 2.29 1q7lD1 VAL 370 HG13 -0.03 0.00 -0.01 -0.04 0.97 0.88 1q7lD1 VAL 370 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1q7lD1 LEU 371 H -0.02 0.17 0.22 -0.55 8.37 8.19 1q7lD1 LEU 371 HA -0.03 0.26 0.84 -0.75 4.35 4.67 1q7lD1 LEU 371 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1q7lD1 LEU 371 HB3 -0.06 0.01 0.03 -0.04 1.64 1.58 1q7lD1 LEU 371 HG -0.03 -0.05 -0.63 -0.04 1.64 0.89 1q7lD1 LEU 371 HD13 -0.05 0.04 -0.07 -0.04 0.93 0.81 1q7lD1 LEU 371 HD23 -0.07 0.06 -0.18 -0.04 0.89 0.66 1q7lD1 LEU 372 H -0.04 0.05 0.00 -0.55 8.37 7.83 1q7lD1 LEU 372 HA 0.03 0.01 0.48 -0.75 4.35 4.11 1q7lD1 LEU 372 HB2 -0.07 0.01 0.08 -0.04 1.64 1.61 1q7lD1 LEU 372 HB3 -0.05 -0.00 0.12 -0.04 1.64 1.66 1q7lD1 LEU 372 HG -0.43 0.05 -0.15 -0.04 1.64 1.07 1q7lD1 LEU 372 HD13 -0.18 0.00 -0.02 -0.04 0.93 0.69 1q7lD1 LEU 372 HD23 -0.10 -0.00 -0.03 -0.04 0.89 0.72 1q7lD1 HIS 373 H 0.21 0.09 0.20 -0.55 8.41 8.38 1q7lD1 HIS 373 HA 0.01 -0.02 0.33 -0.75 4.63 4.19 1q7lD1 HIS 373 HB2 0.01 0.23 -0.01 -0.04 3.26 3.45 1q7lD1 HIS 373 HB3 0.01 -0.03 0.18 -0.04 3.20 3.32 1q7lD1 HIS 373 HD2 0.01 -0.04 0.02 -0.04 6.97 6.90 1q7lD1 HIS 373 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 1q7lD1 ASP 374 H 0.05 0.45 -0.30 -0.55 8.40 8.06 1q7lD1 ASP 374 HA 0.09 0.14 0.79 -0.75 4.63 4.90 1q7lD1 ASP 374 HB2 -0.04 0.11 -0.04 -0.04 2.71 2.70 1q7lD1 ASP 374 HB3 -0.04 -0.00 0.00 -0.04 2.70 2.62 1q7lD1 HIS 375 H 0.24 0.10 0.14 -0.55 8.41 8.34 1q7lD1 HIS 375 HA 0.01 0.03 0.47 -0.75 4.63 4.39 1q7lD1 HIS 375 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 1q7lD1 HIS 375 HB3 0.01 0.01 0.14 -0.04 3.20 3.32 1q7lD1 HIS 375 HD2 0.01 -0.01 0.08 -0.04 6.97 7.01 1q7lD1 HIS 375 HE1 0.01 0.00 -0.05 -0.04 7.75 7.66 1q7lD1 ASP 376 H 0.04 0.11 0.18 -0.55 8.40 8.18 1q7lD1 ASP 376 HA -0.01 0.02 0.28 -0.75 4.63 4.16 1q7lD1 ASP 376 HB2 -0.27 0.12 -0.34 -0.04 2.71 2.18 1q7lD1 ASP 376 HB3 -0.07 -0.01 0.13 -0.04 2.70 2.71 1q7lD1 GLU 377 H -0.04 0.18 -0.39 -0.55 8.60 7.81 1q7lD1 GLU 377 HA -0.04 0.02 0.46 -0.75 4.29 3.98 1q7lD1 GLU 377 HB2 0.00 0.23 0.11 -0.04 2.09 2.39 1q7lD1 GLU 377 HB3 0.00 -0.09 0.07 -0.04 1.99 1.93 1q7lD1 GLU 377 HG2 0.00 0.00 -0.24 -0.04 2.34 2.06 1q7lD1 GLU 377 HG3 0.00 -0.03 -0.16 -0.04 2.34 2.12 1q7lD1 ARG 378 H -0.01 0.25 0.23 -0.55 8.46 8.38 1q7lD1 ARG 378 HA -0.01 0.09 0.75 -0.75 4.34 4.41 1q7lD1 ARG 378 HB2 -0.00 -0.09 -0.01 -0.04 1.90 1.75 1q7lD1 ARG 378 HB3 -0.01 0.14 -0.33 -0.04 1.80 1.55 1q7lD1 ARG 378 HG2 -0.02 0.09 0.04 -0.04 1.67 1.74 1q7lD1 ARG 378 HG3 0.01 -0.08 -0.21 -0.04 1.67 1.34 1q7lD1 ARG 378 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 1q7lD1 ARG 378 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.18 1q7lD1 LEU 379 H -0.01 0.28 0.16 -0.55 8.37 8.27 1q7lD1 LEU 379 HA 0.05 0.17 0.86 -0.75 4.35 4.68 1q7lD1 LEU 379 HB2 0.04 0.05 -0.21 -0.04 1.64 1.48 1q7lD1 LEU 379 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.58 1q7lD1 LEU 379 HG 0.12 0.06 -0.21 -0.04 1.64 1.57 1q7lD1 LEU 379 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1q7lD1 LEU 379 HD23 0.18 0.00 -0.10 -0.04 0.89 0.93 1q7lD1 HIS 380 H 0.15 0.21 0.16 -0.55 8.41 8.39 1q7lD1 HIS 380 HA 0.02 0.13 0.57 -0.75 4.63 4.60 1q7lD1 HIS 380 HB2 0.02 0.15 0.16 -0.04 3.26 3.55 1q7lD1 HIS 380 HB3 0.03 -0.10 0.13 -0.04 3.20 3.22 1q7lD1 HIS 380 HD2 0.01 0.08 0.06 -0.04 6.97 7.08 1q7lD1 HIS 380 HE1 0.02 0.08 0.05 -0.04 7.75 7.86 1q7lD1 GLU 381 H -0.61 0.20 0.24 -0.55 8.60 7.87 1q7lD1 GLU 381 HA 0.04 0.12 0.18 -0.75 4.29 3.88 1q7lD1 GLU 381 HB2 -0.01 0.04 0.10 -0.04 2.09 2.19 1q7lD1 GLU 381 HB3 -0.14 0.07 0.16 -0.04 1.99 2.04 1q7lD1 GLU 381 HG2 -0.40 -0.06 0.15 -0.04 2.34 1.99 1q7lD1 GLU 381 HG3 -0.06 0.02 -0.10 -0.04 2.34 2.16 1q7lD1 ALA 382 H 0.32 0.08 -0.14 -0.55 8.40 8.12 1q7lD1 ALA 382 HA 0.13 0.12 0.58 -0.75 4.34 4.42 1q7lD1 ALA 382 HB3 0.21 0.03 0.07 -0.04 1.41 1.68 1q7lD1 VAL 383 H 0.27 0.11 -0.17 -0.55 8.24 7.89 1q7lD1 VAL 383 HA 0.06 0.10 0.49 -0.75 4.13 4.02 1q7lD1 VAL 383 HB 0.13 0.02 0.17 -0.04 2.12 2.41 1q7lD1 VAL 383 HG13 0.04 0.02 0.05 -0.04 0.97 1.04 1q7lD1 VAL 383 HG23 0.06 0.01 0.06 -0.04 0.95 1.04 1q7lD1 PHE 384 H 0.23 0.44 -0.14 -0.55 8.34 8.32 1q7lD1 PHE 384 HA 0.03 0.05 0.35 -0.75 4.62 4.29 1q7lD1 PHE 384 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 1q7lD1 PHE 384 HB3 0.01 0.08 0.11 -0.04 3.06 3.21 1q7lD1 PHE 384 HD2 0.01 0.03 -0.06 -0.04 7.28 7.22 1q7lD1 PHE 384 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 1q7lD1 PHE 384 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1q7lD1 LEU 385 H 0.14 0.48 -0.14 -0.55 8.37 8.30 1q7lD1 LEU 385 HA -0.20 0.02 0.47 -0.75 4.35 3.88 1q7lD1 LEU 385 HB2 0.07 0.03 0.21 -0.04 1.64 1.91 1q7lD1 LEU 385 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 1q7lD1 LEU 385 HG 0.28 0.06 0.09 -0.04 1.64 2.03 1q7lD1 LEU 385 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 1q7lD1 LEU 385 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1q7lD1 ARG 386 H -0.00 0.59 -0.07 -0.55 8.46 8.42 1q7lD1 ARG 386 HA -0.03 0.01 0.49 -0.75 4.34 4.06 1q7lD1 ARG 386 HB2 -0.00 0.10 0.21 -0.04 1.90 2.16 1q7lD1 ARG 386 HB3 -0.02 -0.02 0.05 -0.04 1.80 1.77 1q7lD1 ARG 386 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.66 1q7lD1 ARG 386 HG3 0.01 0.04 0.09 -0.04 1.67 1.77 1q7lD1 ARG 386 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1q7lD1 ARG 386 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 1q7lD1 GLY 387 H -0.11 0.48 -0.32 -0.55 8.43 7.94 1q7lD1 GLY 387 HA2 -0.09 -0.02 0.48 -0.51 4.01 3.87 1q7lD1 GLY 387 HA3 -0.10 0.09 0.35 -0.51 4.01 3.84 1q7lD1 VAL 388 H -0.27 0.44 -0.07 -0.55 8.24 7.78 1q7lD1 VAL 388 HA 0.04 -0.00 0.50 -0.75 4.13 3.91 1q7lD1 VAL 388 HB -0.06 -0.05 0.08 -0.04 2.12 2.05 1q7lD1 VAL 388 HG13 -0.41 0.04 0.08 -0.04 0.97 0.63 1q7lD1 VAL 388 HG23 -0.07 0.19 0.07 -0.04 0.95 1.09 1q7lD1 ASP 389 H -0.06 0.46 -0.13 -0.55 8.40 8.12 1q7lD1 ASP 389 HA -0.01 -0.01 0.36 -0.75 4.63 4.21 1q7lD1 ASP 389 HB2 -0.03 0.20 0.19 -0.04 2.71 3.02 1q7lD1 ASP 389 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.61 1q7lD1 ILE 390 H -0.06 0.56 -0.12 -0.55 8.25 8.08 1q7lD1 ILE 390 HA -0.09 0.04 0.50 -0.75 4.18 3.88 1q7lD1 ILE 390 HB -0.13 0.10 0.20 -0.04 1.89 2.02 1q7lD1 ILE 390 HG12 -0.07 -0.02 0.00 -0.04 1.49 1.37 1q7lD1 ILE 390 HG13 -0.05 0.07 0.05 -0.04 1.21 1.23 1q7lD1 ILE 390 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.60 1q7lD1 ILE 390 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 1q7lD1 TYR 391 H 0.01 0.58 -0.02 -0.55 8.29 8.31 1q7lD1 TYR 391 HA 0.04 -0.02 0.54 -0.75 4.56 4.37 1q7lD1 TYR 391 HB2 0.00 0.13 0.18 -0.04 3.06 3.33 1q7lD1 TYR 391 HB3 0.03 -0.06 0.07 -0.04 2.98 2.99 1q7lD1 TYR 391 HD2 0.05 0.05 0.02 -0.04 7.15 7.23 1q7lD1 TYR 391 HE2 0.14 -0.02 -0.01 -0.04 6.85 6.91 1q7lD1 THR 392 H 0.07 0.51 -0.28 -0.55 8.28 8.02 1q7lD1 THR 392 HA 0.05 -0.02 0.37 -0.75 4.39 4.04 1q7lD1 THR 392 HB 0.01 0.14 0.15 -0.04 4.32 4.59 1q7lD1 THR 392 HG23 0.01 -0.03 0.03 -0.04 1.22 1.19 1q7lD1 ARG 393 H -0.01 0.37 -0.32 -0.55 8.46 7.95 1q7lD1 ARG 393 HA -0.02 0.09 0.74 -0.75 4.34 4.39 1q7lD1 ARG 393 HB2 -0.07 0.11 0.15 -0.04 1.90 2.04 1q7lD1 ARG 393 HB3 -0.07 -0.06 0.02 -0.04 1.80 1.65 1q7lD1 ARG 393 HG2 -0.03 -0.03 -0.11 -0.04 1.67 1.46 1q7lD1 ARG 393 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 1q7lD1 ARG 393 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 1q7lD1 ARG 393 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.10 1q7lD1 LEU 394 H -0.02 0.46 0.04 -0.55 8.37 8.30 1q7lD1 LEU 394 HA -0.08 0.04 0.44 -0.75 4.35 3.99 1q7lD1 LEU 394 HB2 0.07 0.02 0.17 -0.04 1.64 1.85 1q7lD1 LEU 394 HB3 0.06 -0.07 -0.04 -0.04 1.64 1.54 1q7lD1 LEU 394 HG -0.28 0.13 -0.01 -0.04 1.64 1.44 1q7lD1 LEU 394 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.47 1q7lD1 LEU 394 HD23 -0.62 -0.01 0.01 -0.04 0.89 0.23 1q7lD1 LEU 395 H 0.09 0.68 -0.03 -0.55 8.37 8.56 1q7lD1 LEU 395 HA 0.10 -0.03 0.29 -0.75 4.35 3.96 1q7lD1 LEU 395 HB2 0.07 0.17 0.11 -0.04 1.64 1.96 1q7lD1 LEU 395 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.57 1q7lD1 LEU 395 HG 0.07 -0.04 0.02 -0.04 1.64 1.65 1q7lD1 LEU 395 HD13 0.18 0.00 0.01 -0.04 0.93 1.09 1q7lD1 LEU 395 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 1q7lD1 PRO 396 HA 0.04 0.03 0.43 -0.51 4.44 4.42 1q7lD1 PRO 396 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 1q7lD1 PRO 396 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 1q7lD1 PRO 396 HG2 0.01 0.11 0.12 -0.04 2.03 2.23 1q7lD1 PRO 396 HG3 0.02 -0.05 0.05 -0.04 2.03 2.01 1q7lD1 PRO 396 HD2 0.02 0.16 -0.53 -0.04 3.68 3.28 1q7lD1 PRO 396 HD3 0.04 0.08 -0.01 -0.04 3.65 3.71 1q7lD1 ALA 397 H 0.02 0.35 -0.41 -0.55 8.40 7.81 1q7lD1 ALA 397 HA 0.01 0.04 0.31 -0.75 4.34 3.95 1q7lD1 ALA 397 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1q7lD1 LEU 398 H 0.11 0.58 0.00 -0.55 8.37 8.51 1q7lD1 LEU 398 HA 0.30 -0.00 0.35 -0.75 4.35 4.25 1q7lD1 LEU 398 HB2 0.15 0.06 0.11 -0.04 1.64 1.92 1q7lD1 LEU 398 HB3 0.23 -0.05 0.02 -0.04 1.64 1.80 1q7lD1 LEU 398 HG 0.17 0.15 0.05 -0.04 1.64 1.96 1q7lD1 LEU 398 HD13 0.20 -0.03 -0.07 -0.04 0.93 0.99 1q7lD1 LEU 398 HD23 0.37 -0.02 -0.00 -0.04 0.89 1.20 1q7lD1 ALA 399 H 0.11 0.64 -0.16 -0.55 8.40 8.44 1q7lD1 ALA 399 HA 0.15 0.04 0.29 -0.75 4.34 4.05 1q7lD1 ALA 399 HB3 0.07 -0.03 0.07 -0.04 1.41 1.48 1q7lD1 SER 400 H 0.08 0.25 -0.77 -0.55 8.46 7.48 1q7lD1 SER 400 HA 0.04 0.11 0.78 -0.75 4.49 4.67 1q7lD1 SER 400 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 1q7lD1 SER 400 HB3 0.01 -0.13 0.11 -0.04 3.93 3.88 1q7lD1 VAL 401 H 0.09 0.30 -0.14 -0.55 8.24 7.94 1q7lD1 VAL 401 HA -0.09 -0.01 0.49 -0.75 4.13 3.77 1q7lD1 VAL 401 HB -0.12 0.04 0.15 -0.04 2.12 2.15 1q7lD1 VAL 401 HG13 -0.62 0.01 -0.10 -0.04 0.97 0.22 1q7lD1 VAL 401 HG23 -0.13 -0.00 0.10 -0.04 0.95 0.87 1q7lD1 PRO 402 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1q7lD1 PRO 402 HB2 -0.05 0.09 -0.06 -0.04 2.28 2.22 1q7lD1 PRO 402 HB3 -0.03 -0.04 0.13 -0.04 2.02 2.03 1q7lD1 PRO 402 HG2 -0.07 -0.03 0.07 -0.04 2.03 1.97 1q7lD1 PRO 402 HG3 -0.04 0.03 0.11 -0.04 2.03 2.08 1q7lD1 PRO 402 HD2 -0.13 0.01 0.21 -0.04 3.68 3.73 1q7lD1 PRO 402 HD3 -0.07 0.23 0.29 -0.04 3.65 4.07 1q7lD1 ALA 403 H -0.01 0.03 0.13 -0.55 8.40 8.00 1q7lD1 ALA 403 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1q7lD1 ALA 403 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1q7lD1 LEU 404 H 0.02 0.07 0.19 -0.55 8.37 8.10 1q7lD1 LEU 404 HA -0.06 0.18 0.72 -0.75 4.35 4.44 1q7lD1 LEU 404 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1q7lD1 LEU 404 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.62 1q7lD1 LEU 404 HG -0.12 0.18 -0.04 -0.04 1.64 1.61 1q7lD1 LEU 404 HD13 -0.26 -0.03 0.00 -0.04 0.93 0.61 1q7lD1 LEU 404 HD23 -0.22 -0.00 -0.05 -0.04 0.89 0.57 1q7lD1 PRO 405 HA 0.00 0.16 0.45 -0.51 4.44 4.54 1q7lD1 PRO 405 HB2 -0.00 0.01 0.07 -0.04 2.28 2.32 1q7lD1 PRO 405 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 1q7lD1 PRO 405 HG2 -0.01 0.02 0.08 -0.04 2.03 2.07 1q7lD1 PRO 405 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 1q7lD1 PRO 405 HD2 -0.03 0.09 0.15 -0.04 3.68 3.85 1q7lD1 PRO 405 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98