============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 1 0.900 -3.924 2.935 -3.099 -99.200 -91.000 TRP 25 1.040 0.028 23.121 -20.211 -99.200 -91.000 TRP6 25 1.020 0.074 20.744 -20.263 -99.200 -91.000 TRP 29 1.040 6.976 11.848 -7.421 -99.200 -91.000 TRP6 29 1.020 8.657 10.973 -8.847 -99.200 -91.000 PHE 39 1.000 -2.117 14.179 -10.822 -99.200 -91.000 TYR 40 0.840 3.126 12.823 -3.708 -99.200 -91.000 TRP 52 1.040 3.568 5.222 -2.044 -99.200 -91.000 TRP6 52 1.020 1.558 6.183 -2.857 -99.200 -91.000 HIS 72 0.900 -2.704 12.747 -29.413 -99.200 -91.000 HIS 75 0.900 -9.378 16.925 -31.127 -99.200 -91.000 HIS 84 0.900 -9.276 14.771 -21.821 -99.200 -91.000 HIS 91 0.900 -12.704 15.919 -10.096 -99.200 -91.000 PHE 93 1.000 -5.811 13.920 -14.719 -99.200 -91.000 HIS 99 0.900 12.423 13.889 -22.338 -99.200 -91.000 TRP 106 1.040 4.123 8.468 -16.893 -99.200 -91.000 TRP6 106 1.020 3.104 8.118 -14.770 -99.200 -91.000 HIS 107 0.900 -2.430 6.314 -24.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p0hA1 HIS 321 HA 0.10 -0.08 0.18 -0.75 4.63 4.07 2p0hA1 HIS 321 HB2 0.06 0.01 0.06 -0.04 3.26 3.35 2p0hA1 HIS 321 HB3 0.09 0.01 0.12 -0.04 3.20 3.38 2p0hA1 HIS 321 HD2 0.06 0.03 -0.01 -0.04 6.97 7.01 2p0hA1 HIS 321 HE1 0.25 -0.02 -0.08 -0.04 7.75 7.86 2p0hA1 GLU 322 H 0.11 0.10 0.09 -0.55 8.60 8.36 2p0hA1 GLU 322 HA 0.47 0.31 1.13 -0.75 4.29 5.45 2p0hA1 GLU 322 HB2 0.20 -0.00 0.02 -0.04 2.09 2.26 2p0hA1 GLU 322 HB3 0.27 -0.18 0.22 -0.04 1.99 2.27 2p0hA1 GLU 322 HG2 0.56 -0.05 0.00 -0.04 2.34 2.81 2p0hA1 GLU 322 HG3 0.79 0.19 0.06 -0.04 2.34 3.34 2p0hA1 VAL 323 H 0.04 0.14 0.14 -0.55 8.24 8.00 2p0hA1 VAL 323 HA -0.19 0.14 0.02 -0.75 4.13 3.35 2p0hA1 VAL 323 HB -0.17 0.01 0.08 -0.04 2.12 2.00 2p0hA1 VAL 323 HG13 -0.33 -0.01 -0.25 -0.04 0.97 0.35 2p0hA1 VAL 323 HG23 -0.72 0.00 0.04 -0.04 0.95 0.23 2p0hA1 GLU 324 H -0.14 0.63 0.40 -0.55 8.60 8.95 2p0hA1 GLU 324 HA -0.11 0.09 0.73 -0.75 4.29 4.24 2p0hA1 GLU 324 HB2 -0.12 0.06 -0.06 -0.04 2.09 1.94 2p0hA1 GLU 324 HB3 -0.13 -0.05 -0.06 -0.04 1.99 1.70 2p0hA1 GLU 324 HG2 -0.07 0.00 -0.16 -0.04 2.34 2.08 2p0hA1 GLU 324 HG3 -0.06 0.03 -0.17 -0.04 2.34 2.10 2p0hA1 LYS 325 H -0.24 0.41 0.24 -0.55 8.42 8.28 2p0hA1 LYS 325 HA -0.35 0.14 0.69 -0.75 4.32 4.05 2p0hA1 LYS 325 HB2 -0.51 0.04 -0.33 -0.04 1.87 1.02 2p0hA1 LYS 325 HB3 -0.91 -0.07 -0.10 -0.04 1.79 0.67 2p0hA1 LYS 325 HG2 -1.25 0.04 -0.12 -0.04 1.46 0.08 2p0hA1 LYS 325 HG3 -0.62 0.04 0.08 -0.04 1.46 0.92 2p0hA1 LYS 325 HD2 -0.71 0.04 -0.12 -0.04 1.69 0.85 2p0hA1 LYS 325 HD3 -1.86 -0.05 -0.15 -0.04 1.68 -0.42 2p0hA1 LYS 325 HE2 -1.11 -0.10 -0.35 -0.04 2.99 1.39 2p0hA1 LYS 325 HE3 -2.05 0.01 -0.14 -0.04 2.99 0.77 2p0hA1 SER 326 H -0.30 0.28 0.21 -0.55 8.46 8.11 2p0hA1 SER 326 HA -0.21 0.31 0.74 -0.75 4.49 4.58 2p0hA1 SER 326 HB2 -0.57 0.14 0.24 -0.04 3.95 3.71 2p0hA1 SER 326 HB3 -0.26 -0.05 -0.08 -0.04 3.93 3.50 2p0hA1 GLY 327 H -0.96 0.65 0.38 -0.55 8.43 7.95 2p0hA1 GLY 327 HA2 -0.06 -0.01 0.41 -0.51 4.01 3.84 2p0hA1 GLY 327 HA3 0.21 0.05 0.43 -0.51 4.01 4.20 2p0hA1 LEU 328 H 0.27 0.11 0.21 -0.55 8.37 8.42 2p0hA1 LEU 328 HA 0.22 0.31 0.96 -0.75 4.35 5.09 2p0hA1 LEU 328 HB2 0.40 -0.02 0.11 -0.04 1.64 2.09 2p0hA1 LEU 328 HB3 0.21 -0.07 0.11 -0.04 1.64 1.85 2p0hA1 LEU 328 HG 0.18 0.16 0.02 -0.04 1.64 1.97 2p0hA1 LEU 328 HD13 0.27 0.01 -0.19 -0.04 0.93 0.98 2p0hA1 LEU 328 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.88 2p0hA1 LEU 329 H 0.02 0.76 0.47 -0.55 8.37 9.08 2p0hA1 LEU 329 HA -0.01 0.06 0.86 -0.75 4.35 4.51 2p0hA1 LEU 329 HB2 -0.23 0.03 -0.03 -0.04 1.64 1.37 2p0hA1 LEU 329 HB3 -0.14 0.03 0.11 -0.04 1.64 1.60 2p0hA1 LEU 329 HG -0.52 -0.01 -0.52 -0.04 1.64 0.54 2p0hA1 LEU 329 HD13 -1.46 -0.01 -0.15 -0.04 0.93 -0.73 2p0hA1 LEU 329 HD23 -0.24 -0.02 -0.12 -0.04 0.89 0.47 2p0hA1 ASN 330 H 0.04 0.55 0.38 -0.55 8.53 8.96 2p0hA1 ASN 330 HA 0.15 0.25 0.94 -0.75 4.76 5.35 2p0hA1 ASN 330 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2p0hA1 ASN 330 HB3 0.22 -0.01 -0.07 -0.04 2.79 2.89 2p0hA1 ASN 330 HD21 -0.06 -0.00 -0.07 -0.04 7.03 6.85 2p0hA1 ASN 330 HD22 -0.17 -0.05 -0.11 -0.04 7.74 7.37 2p0hA1 MET 331 H 0.26 0.67 0.38 -0.55 8.47 9.24 2p0hA1 MET 331 HA 0.12 0.34 1.02 -0.75 4.52 5.24 2p0hA1 MET 331 HB2 0.03 -0.05 -0.28 -0.04 2.15 1.82 2p0hA1 MET 331 HB3 -0.07 0.04 -0.02 -0.04 2.03 1.95 2p0hA1 MET 331 HG2 -0.13 0.18 0.01 -0.04 2.63 2.65 2p0hA1 MET 331 HG3 -0.48 -0.06 -0.15 -0.04 2.56 1.82 2p0hA1 MET 331 HE3 -1.00 -0.01 -0.18 -0.04 2.10 0.87 2p0hA1 THR 332 H -0.45 0.44 0.29 -0.55 8.28 8.01 2p0hA1 THR 332 HA -0.35 0.28 0.33 -0.75 4.39 3.90 2p0hA1 THR 332 HB -1.29 -0.02 -0.07 -0.04 4.32 2.89 2p0hA1 THR 332 HG23 -1.47 -0.01 -0.09 -0.04 1.22 -0.40 2p0hA1 LYS 333 H -0.24 0.19 0.08 -0.55 8.42 7.89 2p0hA1 LYS 333 HA -0.06 0.13 0.83 -0.75 4.32 4.46 2p0hA1 LYS 333 HB2 -0.15 0.02 0.05 -0.04 1.87 1.76 2p0hA1 LYS 333 HB3 -0.10 0.04 -0.02 -0.04 1.79 1.66 2p0hA1 LYS 333 HG2 -0.23 0.02 0.01 -0.04 1.46 1.22 2p0hA1 LYS 333 HG3 -0.27 -0.06 -0.03 -0.04 1.46 1.06 2p0hA1 LYS 333 HD2 -0.21 0.01 -0.05 -0.04 1.69 1.40 2p0hA1 LYS 333 HD3 -0.15 0.02 -0.02 -0.04 1.68 1.49 2p0hA1 LYS 333 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.78 2p0hA1 LYS 333 HE3 -0.12 0.01 -0.07 -0.04 2.99 2.76 2p0hA1 ILE 334 H 0.00 0.58 0.35 -0.55 8.25 8.63 2p0hA1 ILE 334 HA -0.08 0.21 0.74 -0.75 4.18 4.30 2p0hA1 ILE 334 HB 0.06 -0.06 -0.21 -0.04 1.89 1.64 2p0hA1 ILE 334 HG12 -0.07 -0.06 -0.38 -0.04 1.49 0.94 2p0hA1 ILE 334 HG13 0.05 -0.02 -0.23 -0.04 1.21 0.97 2p0hA1 ILE 334 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.77 2p0hA1 ILE 334 HD13 -0.11 0.03 -0.06 -0.04 0.88 0.70 2p0hA1 ALA 335 H 0.03 0.27 0.37 -0.55 8.40 8.52 2p0hA1 ALA 335 HA 0.01 0.28 0.55 -0.75 4.34 4.43 2p0hA1 ALA 335 HB3 0.04 -0.01 -0.17 -0.04 1.41 1.23 2p0hA1 GLN 336 H 0.04 0.76 0.20 -0.55 8.47 8.91 2p0hA1 GLN 336 HA 0.18 0.06 0.88 -0.75 4.36 4.72 2p0hA1 GLN 336 HB2 -0.05 0.01 -0.09 -0.04 2.15 1.98 2p0hA1 GLN 336 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 2p0hA1 GLN 336 HG2 -0.03 0.01 -0.06 -0.04 2.40 2.28 2p0hA1 GLN 336 HG3 0.00 -0.02 -0.07 -0.04 2.39 2.27 2p0hA1 GLN 336 HE21 -0.15 0.01 -0.02 -0.04 6.97 6.78 2p0hA1 GLN 336 HE22 -0.09 0.01 -0.03 -0.04 7.69 7.54 2p0hA1 GLY 337 H 0.60 0.09 -0.16 -0.55 8.43 8.41 2p0hA1 GLY 337 HA2 0.00 0.42 0.36 -0.51 4.01 4.27 2p0hA1 GLY 337 HA3 0.09 0.01 0.42 -0.51 4.01 4.02 2p0hA1 GLY 338 H 0.06 0.39 -0.35 -0.55 8.43 7.98 2p0hA1 GLY 338 HA2 0.02 0.01 0.25 -0.51 4.01 3.78 2p0hA1 GLY 338 HA3 0.01 0.06 0.32 -0.51 4.01 3.88 2p0hA1 ARG 339 H 0.04 0.57 -0.51 -0.55 8.46 8.01 2p0hA1 ARG 339 HA 0.01 0.08 0.94 -0.75 4.34 4.61 2p0hA1 ARG 339 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 2p0hA1 ARG 339 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2p0hA1 ARG 339 HG2 0.01 -0.01 0.01 -0.04 1.67 1.63 2p0hA1 ARG 339 HG3 0.02 0.17 -0.04 -0.04 1.67 1.78 2p0hA1 ARG 339 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2p0hA1 ARG 339 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 2p0hA1 LYS 340 H 0.00 0.10 0.12 -0.55 8.42 8.09 2p0hA1 LYS 340 HA -0.00 0.14 0.49 -0.75 4.32 4.20 2p0hA1 LEU 341 H -0.02 0.70 0.28 -0.55 8.37 8.78 2p0hA1 LEU 341 HA -0.02 0.11 0.80 -0.75 4.35 4.48 2p0hA1 LEU 341 HB2 -0.05 -0.02 -0.48 -0.04 1.64 1.05 2p0hA1 LEU 341 HB3 -0.05 0.03 -0.13 -0.04 1.64 1.45 2p0hA1 LEU 341 HG -0.02 0.07 -0.46 -0.04 1.64 1.20 2p0hA1 LEU 341 HD13 -0.05 -0.04 -0.33 -0.04 0.93 0.47 2p0hA1 LEU 341 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.77 2p0hA1 ARG 342 H -0.03 0.12 0.08 -0.55 8.46 8.08 2p0hA1 ARG 342 HA -0.03 -0.00 0.48 -0.75 4.34 4.04 2p0hA1 ARG 342 HB2 -0.02 -0.04 0.13 -0.04 1.90 1.93 2p0hA1 ARG 342 HB3 -0.03 0.03 0.10 -0.04 1.80 1.86 2p0hA1 ARG 342 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.62 2p0hA1 ARG 342 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 2p0hA1 ARG 342 HD2 -0.01 0.34 -0.07 -0.04 3.22 3.45 2p0hA1 ARG 342 HD3 -0.01 -0.11 0.10 -0.04 3.22 3.16 2p0hA1 LYS 343 H -0.05 0.06 0.21 -0.55 8.42 8.09 2p0hA1 LYS 343 HA -0.21 0.20 0.45 -0.75 4.32 4.01 2p0hA1 LYS 343 HB2 -0.04 -0.04 0.12 -0.04 1.87 1.87 2p0hA1 LYS 343 HB3 -0.35 -0.09 0.04 -0.04 1.79 1.34 2p0hA1 LYS 343 HG2 -0.24 0.10 0.06 -0.04 1.46 1.34 2p0hA1 LYS 343 HG3 -0.07 0.02 0.14 -0.04 1.46 1.51 2p0hA1 LYS 343 HD2 -0.09 -0.11 0.00 -0.04 1.69 1.45 2p0hA1 LYS 343 HD3 -0.05 0.08 0.02 -0.04 1.68 1.70 2p0hA1 LYS 343 HE2 0.05 0.04 0.08 -0.04 2.99 3.13 2p0hA1 LYS 343 HE3 0.13 -0.08 0.05 -0.04 2.99 3.04 2p0hA1 ASN 344 H -0.28 0.14 -0.01 -0.55 8.53 7.83 2p0hA1 ASN 344 HA 0.01 0.08 0.60 -0.75 4.76 4.70 2p0hA1 ASN 344 HB2 -0.05 0.13 -0.10 -0.04 2.88 2.82 2p0hA1 ASN 344 HB3 -0.08 -0.06 0.18 -0.04 2.79 2.79 2p0hA1 ASN 344 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2p0hA1 ASN 344 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 2p0hA1 TRP 345 H 0.24 0.08 0.05 -0.55 7.97 7.79 2p0hA1 TRP 345 HA -0.02 0.22 0.55 -0.75 4.62 4.61 2p0hA1 TRP 345 HB2 -0.01 -0.02 0.08 -0.04 3.23 3.24 2p0hA1 TRP 345 HB3 -0.01 0.00 -0.12 -0.04 3.23 3.07 2p0hA1 TRP 345 HD1 -0.00 0.02 -0.03 -0.04 7.22 7.17 2p0hA1 TRP 345 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 2p0hA1 TRP 345 HE3 -0.01 0.05 -0.31 -0.04 7.59 7.27 2p0hA1 TRP 345 HZ2 0.00 -0.01 -0.14 -0.04 7.44 7.26 2p0hA1 TRP 345 HZ3 -0.01 0.15 -0.61 -0.04 7.13 6.62 2p0hA1 TRP 345 HH2 -0.00 0.01 -0.32 -0.04 7.19 6.84 2p0hA1 GLY 346 H 0.30 0.40 0.39 -0.55 8.43 8.98 2p0hA1 GLY 346 HA2 0.13 -0.00 0.39 -0.51 4.01 4.02 2p0hA1 GLY 346 HA3 0.10 0.13 0.47 -0.51 4.01 4.20 2p0hA1 PRO 347 HA 0.11 0.13 0.80 -0.51 4.44 4.97 2p0hA1 PRO 347 HB2 0.11 0.06 -0.02 -0.04 2.28 2.39 2p0hA1 PRO 347 HB3 0.09 -0.06 0.09 -0.04 2.02 2.10 2p0hA1 PRO 347 HG2 0.08 0.11 0.17 -0.04 2.03 2.34 2p0hA1 PRO 347 HG3 0.06 0.00 0.10 -0.04 2.03 2.16 2p0hA1 PRO 347 HD2 0.08 0.13 0.29 -0.04 3.68 4.14 2p0hA1 PRO 347 HD3 0.07 0.06 0.13 -0.04 3.65 3.87 2p0hA1 SER 348 H 0.12 0.60 0.42 -0.55 8.46 9.06 2p0hA1 SER 348 HA 0.19 0.31 0.73 -0.75 4.49 4.97 2p0hA1 SER 348 HB2 0.10 0.04 -0.18 -0.04 3.95 3.86 2p0hA1 SER 348 HB3 0.16 -0.09 -0.02 -0.04 3.93 3.93 2p0hA1 TRP 349 H 0.42 0.36 -0.02 -0.55 7.97 8.18 2p0hA1 TRP 349 HA 0.08 0.06 0.80 -0.75 4.62 4.80 2p0hA1 TRP 349 HB2 0.06 -0.08 -0.27 -0.04 3.23 2.90 2p0hA1 TRP 349 HB3 0.16 0.01 -0.12 -0.04 3.23 3.24 2p0hA1 TRP 349 HD1 -0.40 -0.01 -0.19 -0.04 7.22 6.58 2p0hA1 TRP 349 HE1 -0.19 0.78 0.07 -0.04 10.20 10.82 2p0hA1 TRP 349 HE3 0.05 -0.03 -0.17 -0.04 7.59 7.40 2p0hA1 TRP 349 HZ2 -0.06 0.12 0.08 -0.04 7.44 7.54 2p0hA1 TRP 349 HZ3 0.05 -0.11 -0.06 -0.04 7.13 6.98 2p0hA1 TRP 349 HH2 0.01 -0.01 -0.18 -0.04 7.19 6.96 2p0hA1 VAL 350 H -0.61 0.86 0.41 -0.55 8.24 8.34 2p0hA1 VAL 350 HA -0.32 0.26 0.75 -0.75 4.13 4.06 2p0hA1 VAL 350 HB -0.64 -0.01 0.04 -0.04 2.12 1.46 2p0hA1 VAL 350 HG13 -0.64 -0.02 -0.19 -0.04 0.97 0.07 2p0hA1 VAL 350 HG23 -0.18 0.03 -0.17 -0.04 0.95 0.59 2p0hA1 VAL 351 H -0.28 0.61 0.36 -0.55 8.24 8.38 2p0hA1 VAL 351 HA -0.28 0.20 1.07 -0.75 4.13 4.36 2p0hA1 VAL 351 HB -0.08 -0.06 0.11 -0.04 2.12 2.05 2p0hA1 VAL 351 HG13 -0.95 -0.02 -0.21 -0.04 0.97 -0.24 2p0hA1 VAL 351 HG23 -0.15 0.01 -0.27 -0.04 0.95 0.50 2p0hA1 LEU 352 H -0.10 0.86 0.36 -0.55 8.37 8.94 2p0hA1 LEU 352 HA -0.01 0.23 1.14 -0.75 4.35 4.96 2p0hA1 LEU 352 HB2 0.31 -0.05 0.00 -0.04 1.64 1.86 2p0hA1 LEU 352 HB3 -0.12 -0.06 0.20 -0.04 1.64 1.62 2p0hA1 LEU 352 HG -0.04 0.11 -0.20 -0.04 1.64 1.46 2p0hA1 LEU 352 HD13 0.07 0.03 -0.00 -0.04 0.93 0.99 2p0hA1 LEU 352 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.60 2p0hA1 THR 353 H 0.00 0.66 0.29 -0.55 8.28 8.68 2p0hA1 THR 353 HA -0.06 0.25 0.97 -0.75 4.39 4.80 2p0hA1 THR 353 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 2p0hA1 THR 353 HG23 0.39 0.03 -0.24 -0.04 1.22 1.35 2p0hA1 GLY 354 H -0.11 0.25 0.12 -0.55 8.43 8.14 2p0hA1 GLY 354 HA2 -0.05 0.12 0.53 -0.51 4.01 4.10 2p0hA1 GLY 354 HA3 -0.08 0.05 0.34 -0.51 4.01 3.80 2p0hA1 ASN 355 H -0.16 -0.07 -0.26 -0.55 8.53 7.49 2p0hA1 ASN 355 HA -0.01 0.27 0.67 -0.75 4.76 4.94 2p0hA1 ASN 355 HB2 0.02 -0.07 0.17 -0.04 2.88 2.96 2p0hA1 ASN 355 HB3 -0.05 0.12 -0.14 -0.04 2.79 2.68 2p0hA1 ASN 355 HD21 0.94 0.04 -0.12 -0.04 7.03 7.84 2p0hA1 ASN 355 HD22 0.14 0.07 -0.65 -0.04 7.74 7.26 2p0hA1 SER 356 H 0.03 0.12 0.06 -0.55 8.46 8.12 2p0hA1 SER 356 HA 0.09 0.28 1.03 -0.75 4.49 5.13 2p0hA1 SER 356 HB2 0.28 -0.06 -0.10 -0.04 3.95 4.03 2p0hA1 SER 356 HB3 0.14 0.07 -0.05 -0.04 3.93 4.05 2p0hA1 LEU 357 H 0.05 0.47 0.33 -0.55 8.37 8.67 2p0hA1 LEU 357 HA -0.11 0.31 0.89 -0.75 4.35 4.68 2p0hA1 LEU 357 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.59 2p0hA1 LEU 357 HB3 -0.12 -0.08 0.03 -0.04 1.64 1.43 2p0hA1 LEU 357 HG -0.71 0.03 -0.16 -0.04 1.64 0.76 2p0hA1 LEU 357 HD13 0.02 0.04 -0.12 -0.04 0.93 0.82 2p0hA1 LEU 357 HD23 0.23 -0.01 -0.16 -0.04 0.89 0.91 2p0hA1 VAL 358 H -0.26 0.65 0.36 -0.55 8.24 8.44 2p0hA1 VAL 358 HA -0.12 0.18 1.17 -0.75 4.13 4.61 2p0hA1 VAL 358 HB 0.18 -0.01 0.10 -0.04 2.12 2.35 2p0hA1 VAL 358 HG13 -0.05 0.02 -0.05 -0.04 0.97 0.85 2p0hA1 VAL 358 HG23 0.25 -0.01 -0.23 -0.04 0.95 0.92 2p0hA1 PHE 359 H -0.01 0.85 0.44 -0.55 8.34 9.07 2p0hA1 PHE 359 HA -0.01 0.24 0.96 -0.75 4.62 5.06 2p0hA1 PHE 359 HB2 -0.14 -0.07 0.05 -0.04 3.15 2.95 2p0hA1 PHE 359 HB3 -0.09 0.05 -0.10 -0.04 3.06 2.89 2p0hA1 PHE 359 HD2 -0.19 0.05 -0.29 -0.04 7.28 6.81 2p0hA1 PHE 359 HE2 -0.38 -0.02 -0.23 -0.04 7.38 6.70 2p0hA1 PHE 359 HZ -0.74 -0.01 -0.23 -0.04 7.32 6.30 2p0hA1 TYR 360 H 0.39 0.57 0.29 -0.55 8.29 8.99 2p0hA1 TYR 360 HA 0.17 0.03 1.00 -0.75 4.56 5.00 2p0hA1 TYR 360 HB2 0.46 0.00 0.05 -0.04 3.06 3.53 2p0hA1 TYR 360 HB3 0.22 0.07 0.05 -0.04 2.98 3.28 2p0hA1 TYR 360 HD2 0.21 0.11 -0.25 -0.04 7.15 7.18 2p0hA1 TYR 360 HE2 0.24 0.07 -0.28 -0.04 6.85 6.85 2p0hA1 ARG 361 H 0.20 0.22 0.20 -0.55 8.46 8.53 2p0hA1 ARG 361 HA 0.12 0.11 0.49 -0.75 4.34 4.30 2p0hA1 GLU 362 H 0.19 0.18 -0.04 -0.55 8.60 8.38 2p0hA1 GLU 362 HA 0.14 0.10 0.29 -0.75 4.29 4.07 2p0hA1 GLU 362 HB2 -0.00 0.11 0.03 -0.04 2.09 2.19 2p0hA1 GLU 362 HB3 0.05 0.04 0.05 -0.04 1.99 2.09 2p0hA1 GLU 362 HG2 0.08 -0.16 -0.04 -0.04 2.34 2.17 2p0hA1 GLU 362 HG3 0.00 0.13 -0.18 -0.04 2.34 2.24 2p0hA1 PRO 363 HA -1.10 0.10 0.28 -0.51 4.44 3.21 2p0hA1 PRO 363 HB2 -0.66 0.08 0.00 -0.04 2.28 1.66 2p0hA1 PRO 363 HB3 -0.35 -0.07 0.04 -0.04 2.02 1.61 2p0hA1 PRO 363 HG2 -0.15 0.10 -0.01 -0.04 2.03 1.93 2p0hA1 PRO 363 HG3 -0.03 -0.02 0.03 -0.04 2.03 1.96 2p0hA1 PRO 363 HD2 -0.03 0.12 0.13 -0.04 3.68 3.86 2p0hA1 PRO 363 HD3 0.07 0.10 0.13 -0.04 3.65 3.92 2p0hA1 PRO 364 HA -0.26 0.12 0.40 -0.51 4.44 4.18 2p0hA1 PRO 364 HB2 -0.34 -0.08 -0.15 -0.04 2.28 1.66 2p0hA1 PRO 364 HB3 -0.21 0.04 0.08 -0.04 2.02 1.89 2p0hA1 PRO 364 HG2 -0.43 0.00 -0.07 -0.04 2.03 1.50 2p0hA1 PRO 364 HG3 -0.42 0.17 -0.13 -0.04 2.03 1.61 2p0hA1 PRO 364 HD2 -1.70 -0.01 0.12 -0.04 3.68 2.05 2p0hA1 PRO 364 HD3 -2.35 0.17 0.12 -0.04 3.65 1.55 2p0hA1 PRO 365 HA -0.09 0.11 0.55 -0.51 4.44 4.50 2p0hA1 PRO 365 HB2 -0.05 -0.01 -0.01 -0.04 2.28 2.17 2p0hA1 PRO 365 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 2p0hA1 PRO 365 HG2 -0.06 0.01 0.07 -0.04 2.03 2.02 2p0hA1 PRO 365 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 2p0hA1 PRO 365 HD2 -0.11 0.09 0.27 -0.04 3.68 3.89 2p0hA1 PRO 365 HD3 -0.09 0.17 0.15 -0.04 3.65 3.84 2p0hA1 THR 366 H -0.12 0.30 -0.32 -0.55 8.28 7.58 2p0hA1 THR 366 HA -0.08 0.10 0.45 -0.75 4.39 4.11 2p0hA1 THR 366 HB -0.04 0.17 -0.32 -0.04 4.32 4.08 2p0hA1 THR 366 HG23 -0.03 -0.01 -0.31 -0.04 1.22 0.83 2p0hA1 ALA 367 H -0.04 0.14 0.09 -0.55 8.40 8.04 2p0hA1 ALA 367 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2p0hA1 ALA 367 HB3 -0.01 0.04 0.03 -0.04 1.41 1.44 2p0hA1 PRO 368 HA -0.20 0.17 0.37 -0.51 4.44 4.27 2p0hA1 PRO 368 HB2 -0.08 0.03 -0.06 -0.04 2.28 2.13 2p0hA1 PRO 368 HB3 -0.42 0.12 -0.02 -0.04 2.02 1.65 2p0hA1 PRO 368 HG2 -0.00 -0.01 0.02 -0.04 2.03 1.99 2p0hA1 PRO 368 HG3 -0.08 0.09 -0.02 -0.04 2.03 1.98 2p0hA1 PRO 368 HD2 -0.04 0.02 0.12 -0.04 3.68 3.73 2p0hA1 PRO 368 HD3 -0.11 0.13 -0.22 -0.04 3.65 3.40 2p0hA1 SER 369 H 0.04 0.07 -0.26 -0.55 8.46 7.76 2p0hA1 SER 369 HA 0.13 0.11 0.31 -0.75 4.49 4.28 2p0hA1 SER 369 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 2p0hA1 SER 369 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 2p0hA1 SER 370 H 0.05 0.29 -0.58 -0.55 8.46 7.68 2p0hA1 SER 370 HA 0.04 0.11 0.49 -0.75 4.49 4.37 2p0hA1 SER 370 HB2 0.08 -0.02 0.11 -0.04 3.95 4.08 2p0hA1 SER 370 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 2p0hA1 GLY 371 H 0.21 0.48 -0.37 -0.55 8.43 8.22 2p0hA1 GLY 371 HA2 0.12 0.01 0.29 -0.51 4.01 3.92 2p0hA1 GLY 371 HA3 -0.24 0.08 0.28 -0.51 4.01 3.63 2p0hA1 TRP 372 H -0.01 0.43 0.17 -0.55 7.97 8.02 2p0hA1 TRP 372 HA 0.09 0.05 0.25 -0.75 4.62 4.26 2p0hA1 TRP 372 HB2 0.05 0.04 -0.01 -0.04 3.23 3.27 2p0hA1 TRP 372 HB3 0.07 0.06 -0.08 -0.04 3.23 3.24 2p0hA1 TRP 372 HD1 0.06 0.01 0.07 -0.04 7.22 7.32 2p0hA1 TRP 372 HE1 0.08 -0.05 0.07 -0.04 10.20 10.26 2p0hA1 TRP 372 HE3 0.28 0.06 -0.04 -0.04 7.59 7.85 2p0hA1 TRP 372 HZ2 0.19 0.20 0.04 -0.04 7.44 7.84 2p0hA1 TRP 372 HZ3 0.17 -0.03 -0.08 -0.04 7.13 7.15 2p0hA1 TRP 372 HH2 0.15 -0.06 -0.10 -0.04 7.19 7.14 2p0hA1 GLY 373 H 0.16 -0.04 -0.42 -0.55 8.43 7.59 2p0hA1 GLY 373 HA2 0.01 0.01 0.22 -0.51 4.01 3.73 2p0hA1 GLY 373 HA3 -0.05 0.10 0.50 -0.51 4.01 4.06 2p0hA1 PRO 374 HA 0.03 0.02 0.43 -0.51 4.44 4.41 2p0hA1 PRO 374 HB2 0.01 -0.04 0.03 -0.04 2.28 2.24 2p0hA1 PRO 374 HB3 0.01 0.00 0.11 -0.04 2.02 2.09 2p0hA1 PRO 374 HG2 -0.02 0.05 0.08 -0.04 2.03 2.11 2p0hA1 PRO 374 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2p0hA1 PRO 374 HD2 -0.03 0.15 0.21 -0.04 3.68 3.97 2p0hA1 PRO 374 HD3 -0.04 0.07 0.22 -0.04 3.65 3.86 2p0hA1 ALA 375 H 0.01 0.08 0.16 -0.55 8.40 8.10 2p0hA1 ALA 375 HA -0.02 0.22 0.37 -0.75 4.34 4.15 2p0hA1 ALA 375 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 2p0hA1 GLY 376 H 0.01 -0.03 -0.29 -0.55 8.43 7.57 2p0hA1 GLY 376 HA2 0.01 0.11 0.37 -0.51 4.01 3.99 2p0hA1 GLY 376 HA3 0.01 -0.06 0.24 -0.51 4.01 3.69 2p0hA1 SER 377 H 0.06 0.39 -0.53 -0.55 8.46 7.84 2p0hA1 SER 377 HA 0.09 -0.06 0.43 -0.75 4.49 4.20 2p0hA1 SER 377 HB2 0.10 0.37 0.10 -0.04 3.95 4.48 2p0hA1 SER 377 HB3 0.14 -0.00 -0.05 -0.04 3.93 3.97 2p0hA1 ARG 378 H 0.12 0.06 0.20 -0.55 8.46 8.29 2p0hA1 ARG 378 HA 0.11 0.25 0.90 -0.75 4.34 4.86 2p0hA1 PRO 379 HA -0.60 0.03 0.54 -0.51 4.44 3.90 2p0hA1 PRO 379 HB2 -0.20 -0.05 -0.09 -0.04 2.28 1.90 2p0hA1 PRO 379 HB3 -0.69 0.02 0.03 -0.04 2.02 1.34 2p0hA1 PRO 379 HG2 -0.08 -0.02 -0.00 -0.04 2.03 1.88 2p0hA1 PRO 379 HG3 -0.12 0.07 0.02 -0.04 2.03 1.96 2p0hA1 PRO 379 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2p0hA1 PRO 379 HD3 0.08 0.34 0.29 -0.04 3.65 4.32 2p0hA1 GLU 380 H -0.09 0.50 0.45 -0.55 8.60 8.92 2p0hA1 GLU 380 HA -0.03 0.14 0.86 -0.75 4.29 4.50 2p0hA1 GLU 380 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.98 2p0hA1 GLU 380 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.00 2p0hA1 GLU 380 HG2 0.05 -0.11 -0.24 -0.04 2.34 2.00 2p0hA1 GLU 380 HG3 0.02 0.14 0.05 -0.04 2.34 2.51 2p0hA1 SER 381 H -0.03 0.40 0.25 -0.55 8.46 8.54 2p0hA1 SER 381 HA -0.03 0.11 0.49 -0.75 4.49 4.31 2p0hA1 SER 381 HB2 -0.08 -0.00 0.12 -0.04 3.95 3.94 2p0hA1 SER 381 HB3 -0.09 0.15 -0.33 -0.04 3.93 3.61 2p0hA1 SER 382 H 0.02 0.32 0.24 -0.55 8.46 8.50 2p0hA1 SER 382 HA 0.11 0.20 0.66 -0.75 4.49 4.71 2p0hA1 SER 382 HB2 0.06 0.09 0.12 -0.04 3.95 4.18 2p0hA1 SER 382 HB3 0.03 0.00 -0.04 -0.04 3.93 3.88 2p0hA1 VAL 383 H 0.09 0.50 0.35 -0.55 8.24 8.63 2p0hA1 VAL 383 HA 0.14 0.17 0.84 -0.75 4.13 4.53 2p0hA1 VAL 383 HB 0.23 0.04 -0.01 -0.04 2.12 2.35 2p0hA1 VAL 383 HG13 0.18 -0.00 -0.19 -0.04 0.97 0.92 2p0hA1 VAL 383 HG23 0.30 -0.00 -0.13 -0.04 0.95 1.08 2p0hA1 ASP 384 H 0.12 0.14 0.16 -0.55 8.40 8.26 2p0hA1 ASP 384 HA 0.09 0.21 0.80 -0.75 4.63 4.97 2p0hA1 ASP 384 HB2 0.07 0.01 0.14 -0.04 2.71 2.89 2p0hA1 ASP 384 HB3 0.06 -0.04 0.20 -0.04 2.70 2.88 2p0hA1 LEU 385 H 0.06 0.66 0.27 -0.55 8.37 8.81 2p0hA1 LEU 385 HA 0.06 0.10 0.35 -0.75 4.35 4.12 2p0hA1 LEU 385 HB2 0.04 0.07 -0.24 -0.04 1.64 1.46 2p0hA1 LEU 385 HB3 0.04 -0.00 -0.07 -0.04 1.64 1.57 2p0hA1 LEU 385 HG 0.08 -0.03 -0.27 -0.04 1.64 1.38 2p0hA1 LEU 385 HD13 0.06 0.01 -0.28 -0.04 0.93 0.68 2p0hA1 LEU 385 HD23 0.12 0.00 -0.23 -0.04 0.89 0.74 2p0hA1 ARG 386 H 0.04 0.06 -0.09 -0.55 8.46 7.92 2p0hA1 ARG 386 HA 0.02 0.08 0.44 -0.75 4.34 4.12 2p0hA1 ARG 386 HB2 0.02 -0.06 0.10 -0.04 1.90 1.91 2p0hA1 ARG 386 HB3 0.01 0.06 -0.01 -0.04 1.80 1.82 2p0hA1 ARG 386 HG2 0.02 0.12 0.10 -0.04 1.67 1.87 2p0hA1 ARG 386 HG3 0.03 -0.06 0.13 -0.04 1.67 1.73 2p0hA1 ARG 386 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 2p0hA1 ARG 386 HD3 0.02 0.04 0.05 -0.04 3.22 3.29 2p0hA1 GLY 387 H 0.01 0.19 0.23 -0.55 8.43 8.31 2p0hA1 GLY 387 HA2 0.00 0.03 0.35 -0.51 4.01 3.88 2p0hA1 GLY 387 HA3 0.00 -0.00 0.43 -0.51 4.01 3.92 2p0hA1 ALA 388 H 0.01 0.47 -0.39 -0.55 8.40 7.95 2p0hA1 ALA 388 HA -0.02 0.09 0.69 -0.75 4.34 4.35 2p0hA1 ALA 388 HB3 -0.00 -0.02 -0.03 -0.04 1.41 1.31 2p0hA1 ALA 389 H -0.08 0.77 0.38 -0.55 8.40 8.93 2p0hA1 ALA 389 HA -0.02 0.13 0.89 -0.75 4.34 4.59 2p0hA1 ALA 389 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 2p0hA1 LEU 390 H -0.02 0.18 0.20 -0.55 8.37 8.18 2p0hA1 LEU 390 HA -0.14 0.35 1.09 -0.75 4.35 4.90 2p0hA1 LEU 390 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 2p0hA1 LEU 390 HB3 -0.09 -0.04 -0.14 -0.04 1.64 1.33 2p0hA1 LEU 390 HG -0.28 -0.03 -0.02 -0.04 1.64 1.27 2p0hA1 LEU 390 HD13 -0.10 0.03 -0.19 -0.04 0.93 0.62 2p0hA1 LEU 390 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.72 2p0hA1 ALA 391 H -0.06 0.51 0.33 -0.55 8.40 8.64 2p0hA1 ALA 391 HA 0.11 0.06 0.65 -0.75 4.34 4.40 2p0hA1 ALA 391 HB3 0.15 0.03 -0.11 -0.04 1.41 1.43 2p0hA1 HIS 392 H 0.22 0.14 0.20 -0.55 8.41 8.42 2p0hA1 HIS 392 HA 0.08 0.14 0.61 -0.75 4.63 4.71 2p0hA1 HIS 392 HB2 0.07 0.03 0.20 -0.04 3.26 3.52 2p0hA1 HIS 392 HB3 0.01 -0.02 0.17 -0.04 3.20 3.32 2p0hA1 HIS 392 HD2 0.05 -0.00 0.07 -0.04 6.97 7.04 2p0hA1 HIS 392 HE1 -0.01 0.13 0.05 -0.04 7.75 7.89 2p0hA1 GLY 393 H -0.10 0.73 0.22 -0.55 8.43 8.74 2p0hA1 GLY 393 HA2 0.09 0.15 0.42 -0.51 4.01 4.15 2p0hA1 GLY 393 HA3 0.09 0.01 0.09 -0.51 4.01 3.69 2p0hA1 ARG 394 H 0.23 0.17 -0.49 -0.55 8.46 7.81 2p0hA1 ARG 394 HA 0.07 0.21 0.12 -0.75 4.34 3.99 2p0hA1 ARG 394 HB2 -0.21 0.05 0.02 -0.04 1.90 1.72 2p0hA1 ARG 394 HB3 -0.15 0.01 0.06 -0.04 1.80 1.67 2p0hA1 ARG 394 HG2 -0.30 -0.04 -0.01 -0.04 1.67 1.27 2p0hA1 ARG 394 HG3 -0.96 0.01 -0.03 -0.04 1.67 0.65 2p0hA1 ARG 394 HD2 -0.34 0.00 -0.01 -0.04 3.22 2.83 2p0hA1 ARG 394 HD3 -0.36 0.02 -0.04 -0.04 3.22 2.80 2p0hA1 HIS 395 H -0.09 0.11 -0.25 -0.55 8.41 7.63 2p0hA1 HIS 395 HA 0.01 0.15 0.38 -0.75 4.63 4.41 2p0hA1 HIS 395 HB2 -0.04 0.01 -0.09 -0.04 3.26 3.11 2p0hA1 HIS 395 HB3 -0.03 0.03 0.04 -0.04 3.20 3.20 2p0hA1 HIS 395 HD2 -0.01 0.05 -0.02 -0.04 6.97 6.94 2p0hA1 HIS 395 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2p0hA1 LEU 396 H 0.05 0.25 -0.36 -0.55 8.37 7.77 2p0hA1 LEU 396 HA 0.04 0.20 0.84 -0.75 4.35 4.68 2p0hA1 LEU 396 HB2 0.01 0.03 -0.04 -0.04 1.64 1.60 2p0hA1 LEU 396 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 2p0hA1 LEU 396 HG -0.09 -0.12 -0.24 -0.04 1.64 1.15 2p0hA1 LEU 396 HD13 -0.44 -0.00 -0.13 -0.04 0.93 0.32 2p0hA1 LEU 396 HD23 -0.07 0.05 -0.15 -0.04 0.89 0.67 2p0hA1 SER 397 H 0.09 0.39 -0.02 -0.55 8.46 8.37 2p0hA1 SER 397 HA 0.17 0.13 0.72 -0.75 4.49 4.76 2p0hA1 SER 397 HB2 0.40 0.06 -0.26 -0.04 3.95 4.11 2p0hA1 SER 397 HB3 0.23 0.07 -0.11 -0.04 3.93 4.08 2p0hA1 SER 398 H 0.08 0.12 0.07 -0.55 8.46 8.19 2p0hA1 SER 398 HA 0.03 0.27 0.74 -0.75 4.49 4.77 2p0hA1 SER 398 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2p0hA1 SER 398 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 2p0hA1 ARG 399 H 0.02 -0.01 -0.35 -0.55 8.46 7.57 2p0hA1 ARG 399 HA -0.11 0.02 0.26 -0.75 4.34 3.76 2p0hA1 ARG 399 HB2 -0.12 0.02 -0.14 -0.04 1.90 1.63 2p0hA1 ARG 399 HB3 -0.25 -0.02 -0.14 -0.04 1.80 1.35 2p0hA1 ARG 399 HG2 -0.31 0.03 -0.07 -0.04 1.67 1.28 2p0hA1 ARG 399 HG3 -0.25 -0.06 -0.04 -0.04 1.67 1.28 2p0hA1 ARG 399 HD2 -1.81 0.02 -0.14 -0.04 3.22 1.25 2p0hA1 ARG 399 HD3 -0.78 -0.01 -0.12 -0.04 3.22 2.26 2p0hA1 ARG 400 H -0.07 0.08 0.11 -0.55 8.46 8.03 2p0hA1 ARG 400 HA 0.01 0.14 0.31 -0.75 4.34 4.04 2p0hA1 ARG 400 HB2 -0.03 0.02 0.14 -0.04 1.90 1.99 2p0hA1 ARG 400 HB3 -0.04 -0.03 0.09 -0.04 1.80 1.78 2p0hA1 ARG 400 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.48 2p0hA1 ARG 400 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2p0hA1 ARG 400 HD2 -0.02 0.01 0.03 -0.04 3.22 3.21 2p0hA1 ARG 400 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 2p0hA1 ASN 401 H -0.05 0.13 -0.24 -0.55 8.53 7.82 2p0hA1 ASN 401 HA -0.03 0.16 0.74 -0.75 4.76 4.87 2p0hA1 ASN 401 HB2 -0.02 0.15 0.22 -0.04 2.88 3.19 2p0hA1 ASN 401 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 2p0hA1 ASN 401 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.84 2p0hA1 ASN 401 HD22 -0.04 0.25 -0.26 -0.04 7.74 7.65 2p0hA1 VAL 402 H -0.14 0.29 0.13 -0.55 8.24 7.96 2p0hA1 VAL 402 HA 0.06 0.37 1.12 -0.75 4.13 4.92 2p0hA1 VAL 402 HB 0.13 0.01 -0.11 -0.04 2.12 2.11 2p0hA1 VAL 402 HG13 0.18 -0.03 -0.29 -0.04 0.97 0.78 2p0hA1 VAL 402 HG23 0.05 0.02 -0.21 -0.04 0.95 0.76 2p0hA1 LEU 403 H 0.05 0.69 0.40 -0.55 8.37 8.96 2p0hA1 LEU 403 HA -0.07 0.10 0.89 -0.75 4.35 4.52 2p0hA1 LEU 403 HB2 -0.04 -0.05 -0.13 -0.04 1.64 1.38 2p0hA1 LEU 403 HB3 -0.03 -0.02 0.09 -0.04 1.64 1.64 2p0hA1 LEU 403 HG -0.42 -0.01 -0.06 -0.04 1.64 1.11 2p0hA1 LEU 403 HD13 -0.01 0.00 -0.17 -0.04 0.93 0.72 2p0hA1 LEU 403 HD23 -0.16 0.04 -0.32 -0.04 0.89 0.41 2p0hA1 HIS 404 H 0.03 0.99 0.36 -0.55 8.41 9.25 2p0hA1 HIS 404 HA -0.14 0.26 1.03 -0.75 4.63 5.03 2p0hA1 HIS 404 HB2 -0.02 -0.10 -0.13 -0.04 3.26 2.96 2p0hA1 HIS 404 HB3 -0.03 0.08 -0.10 -0.04 3.20 3.11 2p0hA1 HIS 404 HD2 -0.11 0.01 -0.14 -0.04 6.97 6.69 2p0hA1 HIS 404 HE1 -0.05 0.00 -0.19 -0.04 7.75 7.47 2p0hA1 ILE 405 H -0.77 0.69 0.37 -0.55 8.25 7.99 2p0hA1 ILE 405 HA -0.45 0.39 1.02 -0.75 4.18 4.39 2p0hA1 ILE 405 HB -1.78 -0.07 -0.02 -0.04 1.89 -0.02 2p0hA1 ILE 405 HG12 -0.23 0.05 -0.18 -0.04 1.49 1.08 2p0hA1 ILE 405 HG13 -0.36 -0.11 -0.59 -0.04 1.21 0.11 2p0hA1 ILE 405 HG23 -0.22 0.00 -0.23 -0.04 0.93 0.44 2p0hA1 ILE 405 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 2p0hA1 ARG 406 H -0.31 0.61 0.29 -0.55 8.46 8.50 2p0hA1 ARG 406 HA -0.23 0.28 1.08 -0.75 4.34 4.72 2p0hA1 ARG 406 HB2 -0.15 -0.05 -0.08 -0.04 1.90 1.58 2p0hA1 ARG 406 HB3 -0.10 -0.04 0.12 -0.04 1.80 1.73 2p0hA1 ARG 406 HG2 -0.04 0.12 -0.25 -0.04 1.67 1.45 2p0hA1 ARG 406 HG3 -0.03 0.03 -0.09 -0.04 1.67 1.53 2p0hA1 ARG 406 HD2 0.00 0.02 -0.09 -0.04 3.22 3.10 2p0hA1 ARG 406 HD3 0.04 -0.03 -0.11 -0.04 3.22 3.09 2p0hA1 THR 407 H -0.02 0.57 0.25 -0.55 8.28 8.53 2p0hA1 THR 407 HA -0.01 0.20 0.79 -0.75 4.39 4.62 2p0hA1 THR 407 HB 0.06 0.16 0.18 -0.04 4.32 4.67 2p0hA1 THR 407 HG23 0.17 -0.01 -0.18 -0.04 1.22 1.15 2p0hA1 ILE 408 H -0.02 0.26 0.11 -0.55 8.25 8.06 2p0hA1 ILE 408 HA -0.04 0.14 0.17 -0.75 4.18 3.70 2p0hA1 ILE 408 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 2p0hA1 ILE 408 HG12 -0.01 0.13 0.08 -0.04 1.49 1.65 2p0hA1 ILE 408 HG13 -0.03 -0.02 -0.01 -0.04 1.21 1.11 2p0hA1 ILE 408 HG23 -0.01 0.03 -0.01 -0.04 0.93 0.89 2p0hA1 ILE 408 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 2p0hA1 PRO 409 HA -0.12 0.18 0.65 -0.51 4.44 4.64 2p0hA1 PRO 409 HB2 -0.82 -0.07 0.02 -0.04 2.28 1.37 2p0hA1 PRO 409 HB3 -0.17 0.07 0.13 -0.04 2.02 2.01 2p0hA1 PRO 409 HG2 -0.25 0.00 0.06 -0.04 2.03 1.81 2p0hA1 PRO 409 HG3 -0.08 0.07 0.08 -0.04 2.03 2.06 2p0hA1 PRO 409 HD2 -0.12 -0.02 -0.12 -0.04 3.68 3.37 2p0hA1 PRO 409 HD3 -0.05 0.11 0.12 -0.04 3.65 3.79 2p0hA1 GLY 410 H -0.14 0.59 -0.52 -0.55 8.43 7.82 2p0hA1 GLY 410 HA2 -0.04 0.11 0.18 -0.51 4.01 3.75 2p0hA1 GLY 410 HA3 -0.06 0.10 0.40 -0.51 4.01 3.94 2p0hA1 HIS 411 H -0.34 0.04 -0.23 -0.55 8.41 7.33 2p0hA1 HIS 411 HA 0.04 0.22 0.69 -0.75 4.63 4.83 2p0hA1 HIS 411 HB2 0.12 -0.07 0.05 -0.04 3.26 3.33 2p0hA1 HIS 411 HB3 0.10 0.11 0.07 -0.04 3.20 3.43 2p0hA1 HIS 411 HD2 0.05 -0.00 0.06 -0.04 6.97 7.03 2p0hA1 HIS 411 HE1 0.01 0.08 0.01 -0.04 7.75 7.80 2p0hA1 GLU 412 H 0.14 0.52 0.41 -0.55 8.60 9.12 2p0hA1 GLU 412 HA -0.15 0.38 1.12 -0.75 4.29 4.88 2p0hA1 GLU 412 HB2 0.08 -0.13 0.04 -0.04 2.09 2.04 2p0hA1 GLU 412 HB3 0.18 0.03 -0.02 -0.04 1.99 2.13 2p0hA1 GLU 412 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.24 2p0hA1 GLU 412 HG3 0.05 0.04 -0.49 -0.04 2.34 1.90 2p0hA1 PHE 413 H -0.63 0.68 0.42 -0.55 8.34 8.25 2p0hA1 PHE 413 HA -0.13 0.04 0.60 -0.75 4.62 4.38 2p0hA1 PHE 413 HB2 -0.22 0.15 0.04 -0.04 3.15 3.07 2p0hA1 PHE 413 HB3 -0.19 -0.01 0.07 -0.04 3.06 2.89 2p0hA1 PHE 413 HD2 -0.06 0.02 -0.46 -0.04 7.28 6.74 2p0hA1 PHE 413 HE2 0.09 -0.02 -0.24 -0.04 7.38 7.16 2p0hA1 PHE 413 HZ 0.11 -0.01 -0.21 -0.04 7.32 7.18 2p0hA1 LEU 414 H -0.09 0.73 0.36 -0.55 8.37 8.82 2p0hA1 LEU 414 HA 0.01 0.36 1.16 -0.75 4.35 5.14 2p0hA1 LEU 414 HB2 -0.49 -0.10 0.05 -0.04 1.64 1.07 2p0hA1 LEU 414 HB3 0.19 0.01 -0.01 -0.04 1.64 1.79 2p0hA1 LEU 414 HG -0.12 0.01 -0.17 -0.04 1.64 1.32 2p0hA1 LEU 414 HD13 0.08 -0.00 -0.20 -0.04 0.93 0.77 2p0hA1 LEU 414 HD23 0.12 0.01 -0.20 -0.04 0.89 0.78 2p0hA1 LEU 415 H 0.08 0.55 0.41 -0.55 8.37 8.87 2p0hA1 LEU 415 HA 0.15 0.36 0.94 -0.75 4.35 5.04 2p0hA1 LEU 415 HB2 -0.00 -0.08 0.04 -0.04 1.64 1.55 2p0hA1 LEU 415 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.45 2p0hA1 LEU 415 HG 0.21 -0.01 -0.25 -0.04 1.64 1.55 2p0hA1 LEU 415 HD13 -0.16 -0.01 -0.16 -0.04 0.93 0.56 2p0hA1 LEU 415 HD23 0.14 0.04 -0.08 -0.04 0.89 0.95 2p0hA1 GLN 416 H 0.10 0.50 0.30 -0.55 8.47 8.83 2p0hA1 GLN 416 HA 0.04 0.34 1.01 -0.75 4.36 5.00 2p0hA1 GLN 416 HB2 0.22 0.00 -0.34 -0.04 2.15 1.99 2p0hA1 GLN 416 HB3 -0.04 -0.05 -0.13 -0.04 2.02 1.77 2p0hA1 GLN 416 HG2 -0.12 0.24 0.01 -0.04 2.40 2.50 2p0hA1 GLN 416 HG3 -0.32 -0.09 -0.19 -0.04 2.39 1.74 2p0hA1 GLN 416 HE21 -0.22 -0.03 -0.25 -0.04 6.97 6.44 2p0hA1 GLN 416 HE22 -0.17 0.08 -0.34 -0.04 7.69 7.21 2p0hA1 SER 417 H -0.01 0.42 0.26 -0.55 8.46 8.58 2p0hA1 SER 417 HA -0.01 0.15 0.71 -0.75 4.49 4.59 2p0hA1 SER 417 HB2 0.07 0.14 0.05 -0.04 3.95 4.17 2p0hA1 SER 417 HB3 0.08 -0.00 0.06 -0.04 3.93 4.03 2p0hA1 ASP 418 H -0.13 0.22 0.16 -0.55 8.40 8.10 2p0hA1 ASP 418 HA -0.18 0.11 0.51 -0.75 4.63 4.32 2p0hA1 ASP 418 HB2 -0.49 0.01 0.13 -0.04 2.71 2.32 2p0hA1 ASP 418 HB3 -0.37 0.04 0.11 -0.04 2.70 2.43 2p0hA1 HIS 419 H -0.08 0.04 -0.23 -0.55 8.41 7.60 2p0hA1 HIS 419 HA 0.02 0.19 0.78 -0.75 4.63 4.86 2p0hA1 HIS 419 HB2 0.05 -0.06 0.18 -0.04 3.26 3.40 2p0hA1 HIS 419 HB3 0.04 0.02 0.06 -0.04 3.20 3.27 2p0hA1 HIS 419 HD2 0.04 -0.00 0.08 -0.04 6.97 7.05 2p0hA1 HIS 419 HE1 0.02 0.07 -0.03 -0.04 7.75 7.76 2p0hA1 GLU 420 H 0.06 0.27 0.15 -0.55 8.60 8.53 2p0hA1 GLU 420 HA 0.06 0.09 0.23 -0.75 4.29 3.91 2p0hA1 GLU 420 HB2 0.04 0.03 0.06 -0.04 2.09 2.19 2p0hA1 GLU 420 HB3 0.03 0.08 0.05 -0.04 1.99 2.10 2p0hA1 GLU 420 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.32 2p0hA1 GLU 420 HG3 0.03 0.08 0.02 -0.04 2.34 2.42 2p0hA1 THR 421 H 0.09 0.10 -0.16 -0.55 8.28 7.76 2p0hA1 THR 421 HA 0.05 0.13 0.40 -0.75 4.39 4.22 2p0hA1 THR 421 HB 0.03 0.08 0.02 -0.04 4.32 4.41 2p0hA1 THR 421 HG23 0.03 0.02 0.02 -0.04 1.22 1.24 2p0hA1 GLU 422 H 0.14 0.11 -0.29 -0.55 8.60 8.01 2p0hA1 GLU 422 HA 0.11 0.13 0.52 -0.75 4.29 4.30 2p0hA1 GLU 422 HB2 0.22 0.05 0.17 -0.04 2.09 2.48 2p0hA1 GLU 422 HB3 0.27 0.07 -0.01 -0.04 1.99 2.29 2p0hA1 GLU 422 HG2 0.07 -0.09 0.01 -0.04 2.34 2.29 2p0hA1 GLU 422 HG3 0.09 0.01 0.06 -0.04 2.34 2.46 2p0hA1 LEU 423 H 0.15 0.39 -0.06 -0.55 8.37 8.30 2p0hA1 LEU 423 HA 0.29 0.09 0.25 -0.75 4.35 4.22 2p0hA1 LEU 423 HB2 0.09 -0.05 0.02 -0.04 1.64 1.65 2p0hA1 LEU 423 HB3 0.09 0.04 -0.01 -0.04 1.64 1.72 2p0hA1 LEU 423 HG 0.13 -0.03 -0.17 -0.04 1.64 1.53 2p0hA1 LEU 423 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 2p0hA1 LEU 423 HD23 0.02 0.07 -0.41 -0.04 0.89 0.53 2p0hA1 ARG 424 H 0.11 0.62 -0.23 -0.55 8.46 8.40 2p0hA1 ARG 424 HA 0.11 0.00 0.37 -0.75 4.34 4.07 2p0hA1 ARG 424 HB2 0.05 0.03 0.10 -0.04 1.90 2.03 2p0hA1 ARG 424 HB3 0.05 0.05 0.14 -0.04 1.80 2.00 2p0hA1 ARG 424 HG2 0.01 0.00 -0.19 -0.04 1.67 1.45 2p0hA1 ARG 424 HG3 -0.01 -0.02 0.01 -0.04 1.67 1.60 2p0hA1 ARG 424 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.16 2p0hA1 ARG 424 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.15 2p0hA1 ALA 425 H 0.08 0.44 -0.34 -0.55 8.40 8.04 2p0hA1 ALA 425 HA -0.02 0.01 0.37 -0.75 4.34 3.95 2p0hA1 ALA 425 HB3 -0.09 0.04 0.12 -0.04 1.41 1.44 2p0hA1 TRP 426 H 0.29 0.39 -0.29 -0.55 7.97 7.82 2p0hA1 TRP 426 HA -0.01 0.04 0.34 -0.75 4.62 4.23 2p0hA1 TRP 426 HB2 0.03 0.10 0.10 -0.04 3.23 3.42 2p0hA1 TRP 426 HB3 0.01 -0.03 -0.14 -0.04 3.23 3.03 2p0hA1 TRP 426 HD1 0.00 0.07 -0.22 -0.04 7.22 7.04 2p0hA1 TRP 426 HE1 -0.07 -0.02 -0.19 -0.04 10.20 9.88 2p0hA1 TRP 426 HE3 -0.05 -0.04 -0.10 -0.04 7.59 7.36 2p0hA1 TRP 426 HZ2 -0.30 0.00 -0.41 -0.04 7.44 6.70 2p0hA1 TRP 426 HZ3 -0.15 -0.00 -0.20 -0.04 7.13 6.74 2p0hA1 TRP 426 HH2 -0.32 0.07 -0.48 -0.04 7.19 6.43 2p0hA1 HIS 427 H 0.32 0.62 -0.14 -0.55 8.41 8.66 2p0hA1 HIS 427 HA 0.11 -0.02 0.34 -0.75 4.63 4.31 2p0hA1 HIS 427 HB2 0.08 0.03 0.06 -0.04 3.26 3.39 2p0hA1 HIS 427 HB3 0.06 0.14 0.12 -0.04 3.20 3.47 2p0hA1 HIS 427 HD2 0.01 -0.03 -0.07 -0.04 6.97 6.83 2p0hA1 HIS 427 HE1 0.03 0.02 -0.08 -0.04 7.75 7.68 2p0hA1 ARG 428 H 0.13 0.49 -0.24 -0.55 8.46 8.28 2p0hA1 ARG 428 HA 0.09 0.00 0.28 -0.75 4.34 3.96 2p0hA1 ARG 428 HB2 -0.01 0.07 0.10 -0.04 1.90 2.03 2p0hA1 ARG 428 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 2p0hA1 ARG 428 HG2 -0.04 -0.06 -0.01 -0.04 1.67 1.52 2p0hA1 ARG 428 HG3 0.00 0.28 0.05 -0.04 1.67 1.96 2p0hA1 ARG 428 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 2p0hA1 ARG 428 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.13 2p0hA1 ALA 429 H 0.01 0.59 -0.15 -0.55 8.40 8.30 2p0hA1 ALA 429 HA -0.05 0.02 0.33 -0.75 4.34 3.89 2p0hA1 ALA 429 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 2p0hA1 LEU 430 H 0.12 0.69 -0.10 -0.55 8.37 8.53 2p0hA1 LEU 430 HA 0.07 0.02 0.45 -0.75 4.35 4.14 2p0hA1 LEU 430 HB2 0.10 0.14 0.09 -0.04 1.64 1.93 2p0hA1 LEU 430 HB3 0.06 -0.05 -0.15 -0.04 1.64 1.46 2p0hA1 LEU 430 HG 0.33 0.01 -0.03 -0.04 1.64 1.91 2p0hA1 LEU 430 HD13 0.13 -0.02 -0.20 -0.04 0.93 0.81 2p0hA1 LEU 430 HD23 0.14 -0.01 -0.09 -0.04 0.89 0.88 2p0hA1 ARG 431 H 0.10 0.52 -0.21 -0.55 8.46 8.32 2p0hA1 ARG 431 HA 0.05 0.03 0.50 -0.75 4.34 4.16 2p0hA1 ARG 431 HB2 0.16 0.05 0.11 -0.04 1.90 2.18 2p0hA1 ARG 431 HB3 0.08 0.11 0.11 -0.04 1.80 2.05 2p0hA1 ARG 431 HG2 0.04 -0.04 -0.15 -0.04 1.67 1.48 2p0hA1 ARG 431 HG3 0.07 -0.03 0.02 -0.04 1.67 1.70 2p0hA1 ARG 431 HD2 0.04 0.03 -0.06 -0.04 3.22 3.19 2p0hA1 ARG 431 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.14 2p0hA1 THR 432 H 0.03 0.55 -0.11 -0.55 8.28 8.20 2p0hA1 THR 432 HA 0.01 -0.01 0.45 -0.75 4.39 4.08 2p0hA1 THR 432 HB -0.01 0.15 0.15 -0.04 4.32 4.58 2p0hA1 THR 432 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2p0hA1 VAL 433 H 0.01 0.41 -0.28 -0.55 8.24 7.83 2p0hA1 VAL 433 HA -0.01 0.04 0.46 -0.75 4.13 3.87 2p0hA1 VAL 433 HB 0.02 0.05 0.12 -0.04 2.12 2.26 2p0hA1 VAL 433 HG13 -0.00 0.02 -0.18 -0.04 0.97 0.77 2p0hA1 VAL 433 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.87 2p0hA1 ILE 434 H 0.02 0.55 -0.08 -0.55 8.25 8.19 2p0hA1 ILE 434 HA 0.01 -0.00 0.29 -0.75 4.18 3.72 2p0hA1 ILE 434 HB 0.02 0.08 0.21 -0.04 1.89 2.16 2p0hA1 ILE 434 HG12 0.02 0.13 0.07 -0.04 1.49 1.67 2p0hA1 ILE 434 HG13 0.02 -0.08 0.01 -0.04 1.21 1.13 2p0hA1 ILE 434 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 2p0hA1 ILE 434 HD13 0.01 0.01 -0.20 -0.04 0.88 0.66 2p0hA1 GLU 435 H 0.01 0.59 -0.23 -0.55 8.60 8.42 2p0hA1 GLU 435 HA 0.01 -0.03 0.34 -0.75 4.29 3.86 2p0hA1 GLU 435 HB2 0.01 0.12 0.17 -0.04 2.09 2.36 2p0hA1 GLU 435 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2p0hA1 GLU 435 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 2p0hA1 GLU 435 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2p0hA1 ARG 436 H 0.00 0.46 -0.30 -0.55 8.46 8.08 2p0hA1 ARG 436 HA -0.00 0.01 0.42 -0.75 4.34 4.02 2p0hA1 ARG 436 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 2p0hA1 ARG 436 HB3 -0.01 -0.09 0.19 -0.04 1.80 1.86 2p0hA1 ARG 436 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 2p0hA1 ARG 436 HG3 -0.01 0.27 0.10 -0.04 1.67 1.99 2p0hA1 ARG 436 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2p0hA1 ARG 436 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 2p0hA1 LEU 437 H 0.00 0.31 -0.70 -0.55 8.37 7.43 2p0hA1 LEU 437 HA 0.00 0.11 0.74 -0.75 4.35 4.44 2p0hA1 LEU 437 HB2 0.01 0.17 0.12 -0.04 1.64 1.89 2p0hA1 LEU 437 HB3 0.01 -0.18 0.13 -0.04 1.64 1.56 2p0hA1 LEU 437 HG -0.00 0.23 -0.06 -0.04 1.64 1.77 2p0hA1 LEU 437 HD13 0.01 -0.06 -0.21 -0.04 0.93 0.63 2p0hA1 LEU 437 HD23 -0.00 0.03 0.08 -0.04 0.89 0.96 2p0hA1 VAL 438 H 0.01 0.27 -0.07 -0.55 8.24 7.90 2p0hA1 VAL 438 HA 0.01 0.02 0.33 -0.75 4.13 3.74 2p0hA1 VAL 438 HB 0.00 0.12 0.13 -0.04 2.12 2.34 2p0hA1 VAL 438 HG13 0.00 -0.02 0.06 -0.04 0.97 0.97 2p0hA1 VAL 438 HG23 0.01 0.01 0.09 -0.04 0.95 1.02