============================================================================= 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 15 0.840 -25.889 8.192 -17.425 -99.200 -91.000 PHE 17 1.000 -23.028 11.362 -12.243 -99.200 -91.000 HIS 18 0.900 -15.891 8.870 -12.304 -99.200 -91.000 PHE 29 1.000 -19.943 13.116 -1.605 -99.200 -91.000 TYR 63 0.840 -20.186 4.379 -4.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vspA1 MET 374 HA -0.01 -0.02 0.14 -0.75 4.52 3.88 2vspA1 MET 374 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 2vspA1 MET 374 HB3 -0.01 -0.00 0.04 -0.04 2.03 2.02 2vspA1 MET 374 HG2 -0.01 0.01 0.00 -0.04 2.63 2.59 2vspA1 MET 374 HG3 -0.01 0.01 -0.26 -0.04 2.56 2.26 2vspA1 MET 374 HE3 -0.01 -0.00 -0.04 -0.04 2.10 2.01 2vspA1 LYS 375 H -0.01 0.02 0.13 -0.55 8.42 8.01 2vspA1 LYS 375 HA -0.01 0.27 0.99 -0.75 4.32 4.82 2vspA1 PRO 376 HA -0.01 0.28 1.00 -0.51 4.44 5.20 2vspA1 PRO 376 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2vspA1 PRO 376 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2vspA1 PRO 376 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2vspA1 PRO 376 HG3 -0.01 0.05 0.02 -0.04 2.03 2.05 2vspA1 PRO 376 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 2vspA1 PRO 376 HD3 -0.01 0.25 0.26 -0.04 3.65 4.11 2vspA1 LYS 377 H -0.02 0.59 0.32 -0.55 8.42 8.75 2vspA1 LYS 377 HA -0.02 0.16 0.87 -0.75 4.32 4.58 2vspA1 LYS 377 HB2 -0.03 -0.10 -0.03 -0.04 1.87 1.66 2vspA1 LYS 377 HB3 -0.03 0.09 -0.01 -0.04 1.79 1.81 2vspA1 LYS 377 HG2 -0.02 0.10 -0.28 -0.04 1.46 1.22 2vspA1 LYS 377 HG3 -0.02 -0.07 -0.32 -0.04 1.46 1.01 2vspA1 LYS 377 HD2 -0.03 0.09 -0.13 -0.04 1.69 1.58 2vspA1 LYS 377 HD3 -0.02 0.02 -0.10 -0.04 1.68 1.55 2vspA1 LYS 377 HE2 -0.02 -0.09 -0.14 -0.04 2.99 2.69 2vspA1 LYS 377 HE3 -0.04 -0.09 -0.15 -0.04 2.99 2.68 2vspA1 LEU 378 H -0.02 0.25 0.17 -0.55 8.37 8.23 2vspA1 LEU 378 HA -0.03 0.23 1.14 -0.75 4.35 4.93 2vspA1 LEU 378 HB2 -0.02 -0.02 0.01 -0.04 1.64 1.58 2vspA1 LEU 378 HB3 -0.02 0.01 0.17 -0.04 1.64 1.76 2vspA1 LEU 378 HG -0.02 0.00 -0.22 -0.04 1.64 1.36 2vspA1 LEU 378 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 2vspA1 LEU 378 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2vspA1 CYS 379 H -0.04 0.69 0.36 -0.55 8.50 8.96 2vspA1 CYS 379 HA -0.03 0.17 0.79 -0.75 4.58 4.76 2vspA1 CYS 379 HB2 -0.04 -0.02 0.11 -0.04 2.97 2.98 2vspA1 CYS 379 HB3 -0.04 0.15 -0.21 -0.04 2.97 2.83 2vspA1 ARG 380 H -0.03 0.29 0.16 -0.55 8.46 8.34 2vspA1 ARG 380 HA -0.05 0.24 1.15 -0.75 4.34 4.93 2vspA1 ARG 380 HB2 -0.02 -0.03 -0.13 -0.04 1.90 1.68 2vspA1 ARG 380 HB3 -0.01 0.02 0.11 -0.04 1.80 1.88 2vspA1 ARG 380 HG2 0.00 0.03 -0.32 -0.04 1.67 1.35 2vspA1 ARG 380 HG3 -0.01 -0.02 -0.17 -0.04 1.67 1.43 2vspA1 ARG 380 HD2 -0.00 -0.02 -0.09 -0.04 3.22 3.07 2vspA1 ARG 380 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 2vspA1 LEU 381 H -0.08 0.59 0.32 -0.55 8.37 8.66 2vspA1 LEU 381 HA 0.03 0.14 0.78 -0.75 4.35 4.55 2vspA1 LEU 381 HB2 -0.26 -0.00 0.10 -0.04 1.64 1.44 2vspA1 LEU 381 HB3 0.15 0.03 -0.12 -0.04 1.64 1.66 2vspA1 LEU 381 HG -0.10 -0.02 -0.17 -0.04 1.64 1.31 2vspA1 LEU 381 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2vspA1 LEU 381 HD23 0.01 -0.02 -0.37 -0.04 0.89 0.47 2vspA1 ALA 382 H 0.09 0.17 0.18 -0.55 8.40 8.29 2vspA1 ALA 382 HA 0.13 0.23 0.97 -0.75 4.34 4.92 2vspA1 ALA 382 HB3 0.05 -0.00 0.09 -0.04 1.41 1.51 2vspA1 LYS 383 H 0.15 0.90 0.32 -0.55 8.42 9.24 2vspA1 LYS 383 HA -0.19 -0.09 0.21 -0.75 4.32 3.49 2vspA1 LYS 383 HB2 -0.18 0.21 0.16 -0.04 1.87 2.02 2vspA1 LYS 383 HB3 -0.12 -0.06 0.07 -0.04 1.79 1.65 2vspA1 LYS 383 HG2 -0.27 0.07 -0.01 -0.04 1.46 1.21 2vspA1 LYS 383 HG3 -0.77 -0.23 -0.09 -0.04 1.46 0.32 2vspA1 LYS 383 HD2 -0.37 0.32 0.03 -0.04 1.69 1.63 2vspA1 LYS 383 HD3 -0.19 -0.04 -0.03 -0.04 1.68 1.37 2vspA1 LYS 383 HE2 -0.25 -0.06 0.01 -0.04 2.99 2.66 2vspA1 LYS 383 HE3 -0.59 -0.18 0.01 -0.04 2.99 2.19 2vspA1 GLY 384 H -0.10 0.58 0.22 -0.55 8.43 8.58 2vspA1 GLY 384 HA2 -0.02 0.21 0.82 -0.51 4.01 4.51 2vspA1 GLY 384 HA3 -0.02 -0.02 0.37 -0.51 4.01 3.83 2vspA1 GLU 385 H -0.02 0.16 0.14 -0.55 8.60 8.34 2vspA1 GLU 385 HA -0.03 0.10 0.44 -0.75 4.29 4.05 2vspA1 ASN 386 H -0.03 0.04 -0.41 -0.55 8.53 7.58 2vspA1 ASN 386 HA -0.05 0.25 0.90 -0.75 4.76 5.10 2vspA1 ASN 386 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.88 2vspA1 ASN 386 HB3 -0.03 -0.02 0.13 -0.04 2.79 2.83 2vspA1 ASN 386 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2vspA1 ASN 386 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.67 2vspA1 GLY 387 H -0.13 0.46 -0.15 -0.55 8.43 8.07 2vspA1 GLY 387 HA2 -0.31 0.16 0.32 -0.51 4.01 3.67 2vspA1 GLY 387 HA3 -0.19 0.02 0.40 -0.51 4.01 3.73 2vspA1 TYR 388 H -0.14 0.18 0.19 -0.55 8.29 7.96 2vspA1 TYR 388 HA 0.05 0.23 0.64 -0.75 4.56 4.72 2vspA1 TYR 388 HB2 -0.00 -0.01 0.02 -0.04 3.06 3.02 2vspA1 TYR 388 HB3 0.30 -0.04 0.01 -0.04 2.98 3.21 2vspA1 TYR 388 HD2 -0.01 -0.04 -0.21 -0.04 7.15 6.86 2vspA1 TYR 388 HE2 0.00 0.18 -0.17 -0.04 6.85 6.82 2vspA1 GLY 389 H -0.01 0.16 -0.06 -0.55 8.43 7.97 2vspA1 GLY 389 HA2 0.03 0.14 0.33 -0.51 4.01 4.00 2vspA1 GLY 389 HA3 0.11 0.03 0.50 -0.51 4.01 4.14 2vspA1 PHE 390 H -0.16 0.28 0.05 -0.55 8.34 7.95 2vspA1 PHE 390 HA 0.02 0.20 0.10 -0.75 4.62 4.18 2vspA1 PHE 390 HB2 0.03 -0.23 -0.06 -0.04 3.15 2.85 2vspA1 PHE 390 HB3 0.02 0.17 -0.21 -0.04 3.06 3.00 2vspA1 PHE 390 HD2 0.04 0.01 -0.43 -0.04 7.28 6.85 2vspA1 PHE 390 HE2 -0.04 0.05 -0.24 -0.04 7.38 7.11 2vspA1 PHE 390 HZ -0.07 0.07 -0.17 -0.04 7.32 7.11 2vspA1 HIS 391 H 0.26 -0.29 0.08 -0.55 8.41 7.92 2vspA1 HIS 391 HA -0.21 0.31 0.91 -0.75 4.63 4.88 2vspA1 HIS 391 HB2 0.02 -0.22 0.05 -0.04 3.26 3.08 2vspA1 HIS 391 HB3 -0.01 0.19 0.01 -0.04 3.20 3.35 2vspA1 HIS 391 HD2 -0.05 0.04 0.06 -0.04 6.97 6.98 2vspA1 HIS 391 HE1 -0.02 0.04 -0.05 -0.04 7.75 7.68 2vspA1 LEU 392 H 0.07 0.23 0.12 -0.55 8.37 8.24 2vspA1 LEU 392 HA 0.14 0.23 0.88 -0.75 4.35 4.84 2vspA1 LEU 392 HB2 0.05 -0.03 0.09 -0.04 1.64 1.71 2vspA1 LEU 392 HB3 0.23 0.06 -0.08 -0.04 1.64 1.82 2vspA1 LEU 392 HG 0.19 -0.03 -0.17 -0.04 1.64 1.59 2vspA1 LEU 392 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 2vspA1 LEU 392 HD23 0.18 0.00 -0.25 -0.04 0.89 0.79 2vspA1 ASN 393 H -0.30 0.72 0.33 -0.55 8.53 8.74 2vspA1 ASN 393 HA -0.22 0.18 0.88 -0.75 4.76 4.85 2vspA1 ASN 393 HB2 -0.21 -0.17 -0.07 -0.04 2.88 2.39 2vspA1 ASN 393 HB3 -0.97 0.02 -0.04 -0.04 2.79 1.76 2vspA1 ASN 393 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2vspA1 ASN 393 HD22 0.07 -0.09 -0.02 -0.04 7.74 7.66 2vspA1 ALA 394 H -0.42 0.23 0.21 -0.55 8.40 7.87 2vspA1 ALA 394 HA -0.11 0.24 0.71 -0.75 4.34 4.42 2vspA1 ALA 394 HB3 -0.22 0.02 0.08 -0.04 1.41 1.26 2vspA1 ILE 395 H 0.12 0.38 0.15 -0.55 8.25 8.36 2vspA1 ILE 395 HA 0.03 0.19 0.80 -0.75 4.18 4.45 2vspA1 ILE 395 HB 0.12 0.07 0.06 -0.04 1.89 2.10 2vspA1 ILE 395 HG12 0.14 0.03 0.05 -0.04 1.49 1.66 2vspA1 ILE 395 HG13 0.40 -0.05 -0.33 -0.04 1.21 1.18 2vspA1 ILE 395 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 2vspA1 ILE 395 HD13 0.04 0.01 -0.04 -0.04 0.88 0.85 2vspA1 ARG 396 H 0.01 0.17 0.09 -0.55 8.46 8.18 2vspA1 ARG 396 HA -0.03 0.03 -0.18 -0.75 4.34 3.41 2vspA1 GLY 397 H 0.02 0.65 0.57 -0.55 8.43 9.11 2vspA1 GLY 397 HA2 0.02 -0.04 0.32 -0.51 4.01 3.80 2vspA1 GLY 397 HA3 0.01 0.12 0.77 -0.51 4.01 4.40 2vspA1 LEU 398 H 0.03 -0.02 -0.34 -0.55 8.37 7.49 2vspA1 LEU 398 HA 0.03 0.11 0.59 -0.75 4.35 4.33 2vspA1 LEU 398 HB2 0.06 -0.08 0.03 -0.04 1.64 1.60 2vspA1 LEU 398 HB3 0.05 0.15 0.01 -0.04 1.64 1.81 2vspA1 LEU 398 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 2vspA1 LEU 398 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 2vspA1 LEU 398 HD23 0.01 0.02 0.04 -0.04 0.89 0.93 2vspA1 PRO 399 HA 0.06 0.05 0.59 -0.51 4.44 4.63 2vspA1 PRO 399 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 2vspA1 PRO 399 HB3 0.04 0.06 0.12 -0.04 2.02 2.19 2vspA1 PRO 399 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2vspA1 PRO 399 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 2vspA1 PRO 399 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 2vspA1 PRO 399 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 2vspA1 GLY 400 H 0.07 0.17 0.19 -0.55 8.43 8.32 2vspA1 GLY 400 HA2 0.08 0.06 0.45 -0.51 4.01 4.09 2vspA1 GLY 400 HA3 0.11 0.14 0.61 -0.51 4.01 4.36 2vspA1 SER 401 H 0.12 0.28 0.27 -0.55 8.46 8.59 2vspA1 SER 401 HA 0.11 0.24 0.99 -0.75 4.49 5.07 2vspA1 SER 401 HB2 0.08 -0.02 0.09 -0.04 3.95 4.06 2vspA1 SER 401 HB3 0.10 -0.02 0.02 -0.04 3.93 3.99 2vspA1 PHE 402 H -0.34 0.58 0.34 -0.55 8.34 8.37 2vspA1 PHE 402 HA 0.05 0.31 1.14 -0.75 4.62 5.37 2vspA1 PHE 402 HB2 0.03 -0.05 -0.16 -0.04 3.15 2.94 2vspA1 PHE 402 HB3 0.03 0.04 -0.24 -0.04 3.06 2.85 2vspA1 PHE 402 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2vspA1 PHE 402 HE2 0.02 -0.05 -0.20 -0.04 7.38 7.10 2vspA1 PHE 402 HZ 0.00 0.02 -0.20 -0.04 7.32 7.10 2vspA1 ILE 403 H 0.20 0.58 0.25 -0.55 8.25 8.73 2vspA1 ILE 403 HA 0.21 0.22 0.58 -0.75 4.18 4.44 2vspA1 ILE 403 HB 0.05 0.09 0.13 -0.04 1.89 2.11 2vspA1 ILE 403 HG12 -0.37 -0.01 -0.14 -0.04 1.49 0.93 2vspA1 ILE 403 HG13 -0.01 0.06 -0.11 -0.04 1.21 1.11 2vspA1 ILE 403 HG23 0.08 -0.06 -0.23 -0.04 0.93 0.67 2vspA1 ILE 403 HD13 -0.23 0.01 -0.12 -0.04 0.88 0.50 2vspA1 LYS 404 H 0.24 0.39 0.22 -0.55 8.42 8.72 2vspA1 LYS 404 HA 0.18 0.20 0.73 -0.75 4.32 4.67 2vspA1 LYS 404 HB2 0.00 0.03 -0.26 -0.04 1.87 1.60 2vspA1 LYS 404 HB3 0.12 -0.07 -0.10 -0.04 1.79 1.71 2vspA1 LYS 404 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 2vspA1 LYS 404 HG3 0.06 -0.01 0.01 -0.04 1.46 1.49 2vspA1 LYS 404 HD2 0.17 -0.01 0.05 -0.04 1.69 1.86 2vspA1 LYS 404 HD3 0.14 0.01 -0.06 -0.04 1.68 1.73 2vspA1 LYS 404 HE2 0.08 -0.02 0.01 -0.04 2.99 3.02 2vspA1 LYS 404 HE3 0.12 0.02 -0.00 -0.04 2.99 3.09 2vspA1 GLU 405 H 0.23 -0.16 0.13 -0.55 8.60 8.25 2vspA1 GLU 405 HA 0.11 0.14 0.15 -0.75 4.29 3.94 2vspA1 GLU 405 HB2 0.26 0.02 0.07 -0.04 2.09 2.40 2vspA1 GLU 405 HB3 0.14 0.20 0.01 -0.04 1.99 2.30 2vspA1 GLU 405 HG2 0.06 0.16 0.01 -0.04 2.34 2.52 2vspA1 GLU 405 HG3 0.08 -0.30 0.04 -0.04 2.34 2.12 2vspA1 VAL 406 H 0.11 0.04 0.01 -0.55 8.24 7.86 2vspA1 VAL 406 HA 0.16 0.17 0.39 -0.75 4.13 4.10 2vspA1 VAL 406 HB 0.06 0.00 0.06 -0.04 2.12 2.20 2vspA1 VAL 406 HG13 0.04 0.09 -0.28 -0.04 0.97 0.78 2vspA1 VAL 406 HG23 0.05 -0.04 -0.23 -0.04 0.95 0.69 2vspA1 GLN 407 H 0.11 0.60 0.26 -0.55 8.47 8.90 2vspA1 GLN 407 HA 0.06 0.02 0.43 -0.75 4.36 4.13 2vspA1 GLN 407 HB2 0.07 -0.01 0.08 -0.04 2.15 2.24 2vspA1 GLN 407 HB3 0.06 -0.08 0.21 -0.04 2.02 2.17 2vspA1 GLN 407 HG2 0.04 0.17 -0.21 -0.04 2.40 2.35 2vspA1 GLN 407 HG3 0.04 -0.00 0.01 -0.04 2.39 2.40 2vspA1 GLN 407 HE21 0.02 -0.00 -0.01 -0.04 6.97 6.93 2vspA1 GLN 407 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 2vspA1 LYS 408 H 0.04 0.13 0.21 -0.55 8.42 8.25 2vspA1 LYS 408 HA 0.03 0.02 0.45 -0.75 4.32 4.07 2vspA1 LYS 408 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 2vspA1 LYS 408 HB3 0.03 -0.01 0.15 -0.04 1.79 1.92 2vspA1 LYS 408 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2vspA1 LYS 408 HG3 0.02 0.04 -0.20 -0.04 1.46 1.28 2vspA1 LYS 408 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 2vspA1 LYS 408 HD3 0.02 -0.00 0.04 -0.04 1.68 1.69 2vspA1 LYS 408 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2vspA1 LYS 408 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 2vspA1 GLY 409 H 0.02 0.13 0.19 -0.55 8.43 8.23 2vspA1 GLY 409 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 2vspA1 GLY 409 HA3 0.02 0.10 0.51 -0.51 4.01 4.13 2vspA1 GLY 410 H 0.04 0.49 -0.31 -0.55 8.43 8.11 2vspA1 GLY 410 HA2 0.04 0.14 0.49 -0.51 4.01 4.17 2vspA1 GLY 410 HA3 0.06 -0.01 0.29 -0.51 4.01 3.84 2vspA1 PRO 411 HA 0.06 0.09 0.42 -0.51 4.44 4.49 2vspA1 PRO 411 HB2 0.19 0.03 0.15 -0.04 2.28 2.61 2vspA1 PRO 411 HB3 0.13 0.07 0.15 -0.04 2.02 2.32 2vspA1 PRO 411 HG2 0.10 0.10 0.17 -0.04 2.03 2.36 2vspA1 PRO 411 HG3 0.06 0.09 0.11 -0.04 2.03 2.25 2vspA1 PRO 411 HD2 0.09 0.05 -0.20 -0.04 3.68 3.57 2vspA1 PRO 411 HD3 0.05 0.10 0.15 -0.04 3.65 3.90 2vspA1 ALA 412 H 0.15 0.60 0.05 -0.55 8.40 8.64 2vspA1 ALA 412 HA -0.03 0.03 0.31 -0.75 4.34 3.89 2vspA1 ALA 412 HB3 0.02 0.01 -0.11 -0.04 1.41 1.28 2vspA1 ASP 413 H 0.05 0.11 -0.39 -0.55 8.40 7.63 2vspA1 ASP 413 HA 0.01 0.11 0.29 -0.75 4.63 4.29 2vspA1 ASP 413 HB2 0.04 0.07 -0.05 -0.04 2.71 2.72 2vspA1 ASP 413 HB3 0.03 0.12 0.11 -0.04 2.70 2.93 2vspA1 LEU 414 H 0.02 0.60 -0.16 -0.55 8.37 8.29 2vspA1 LEU 414 HA 0.01 0.02 0.40 -0.75 4.35 4.03 2vspA1 LEU 414 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 2vspA1 LEU 414 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2vspA1 LEU 414 HG 0.02 0.15 -0.17 -0.04 1.64 1.60 2vspA1 LEU 414 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 2vspA1 LEU 414 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 2vspA1 ALA 415 H 0.00 0.49 -0.22 -0.55 8.40 8.12 2vspA1 ALA 415 HA -0.01 0.09 0.52 -0.75 4.34 4.18 2vspA1 ALA 415 HB3 -0.02 -0.04 0.04 -0.04 1.41 1.35 2vspA1 GLY 416 H -0.01 0.38 -0.61 -0.55 8.43 7.64 2vspA1 GLY 416 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 2vspA1 GLY 416 HA3 -0.02 0.09 0.54 -0.51 4.01 4.11 2vspA1 LEU 417 H -0.05 0.28 -0.18 -0.55 8.37 7.87 2vspA1 LEU 417 HA -0.06 0.05 0.34 -0.75 4.35 3.93 2vspA1 LEU 417 HB2 -0.14 0.01 -0.13 -0.04 1.64 1.34 2vspA1 LEU 417 HB3 -0.17 -0.12 -0.08 -0.04 1.64 1.22 2vspA1 LEU 417 HG -0.11 0.10 -0.18 -0.04 1.64 1.40 2vspA1 LEU 417 HD13 -0.33 -0.03 -0.13 -0.04 0.93 0.40 2vspA1 LEU 417 HD23 -0.13 0.01 -0.16 -0.04 0.89 0.57 2vspA1 GLU 418 H -0.04 0.18 0.13 -0.55 8.60 8.32 2vspA1 GLU 418 HA 0.01 0.08 0.67 -0.75 4.29 4.30 2vspA1 GLU 418 HB2 -0.00 0.04 -0.03 -0.04 2.09 2.06 2vspA1 GLU 418 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 2vspA1 GLU 418 HG2 0.00 0.03 -0.08 -0.04 2.34 2.24 2vspA1 GLU 418 HG3 -0.01 0.17 -0.61 -0.04 2.34 1.86 2vspA1 ASP 419 H 0.04 0.15 0.11 -0.55 8.40 8.15 2vspA1 ASP 419 HA 0.10 0.00 0.25 -0.75 4.63 4.22 2vspA1 ASP 419 HB2 0.05 0.00 0.12 -0.04 2.71 2.84 2vspA1 ASP 419 HB3 0.09 0.00 0.04 -0.04 2.70 2.79 2vspA1 GLU 420 H 0.23 0.83 0.37 -0.55 8.60 9.47 2vspA1 GLU 420 HA 0.21 0.01 0.33 -0.75 4.29 4.08 2vspA1 GLU 420 HB2 -0.01 0.27 -0.00 -0.04 2.09 2.31 2vspA1 GLU 420 HB3 -0.13 0.03 0.16 -0.04 1.99 2.01 2vspA1 GLU 420 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 2vspA1 GLU 420 HG3 0.07 -0.20 -0.24 -0.04 2.34 1.93 2vspA1 ASP 421 H 0.07 0.26 -0.25 -0.55 8.40 7.94 2vspA1 ASP 421 HA 0.02 0.25 0.64 -0.75 4.63 4.79 2vspA1 ASP 421 HB2 -0.01 -0.08 0.15 -0.04 2.71 2.73 2vspA1 ASP 421 HB3 -0.01 -0.03 -0.12 -0.04 2.70 2.50 2vspA1 VAL 422 H 0.03 0.70 0.39 -0.55 8.24 8.81 2vspA1 VAL 422 HA 0.15 0.18 0.97 -0.75 4.13 4.68 2vspA1 VAL 422 HB 0.03 -0.03 0.19 -0.04 2.12 2.27 2vspA1 VAL 422 HG13 0.07 0.01 -0.09 -0.04 0.97 0.92 2vspA1 VAL 422 HG23 0.03 0.03 0.01 -0.04 0.95 0.98 2vspA1 ILE 423 H 0.09 0.72 0.38 -0.55 8.25 8.90 2vspA1 ILE 423 HA 0.01 0.08 0.71 -0.75 4.18 4.22 2vspA1 ILE 423 HB 0.05 -0.01 0.10 -0.04 1.89 2.00 2vspA1 ILE 423 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.27 2vspA1 ILE 423 HG13 0.06 0.05 -0.13 -0.04 1.21 1.16 2vspA1 ILE 423 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 2vspA1 ILE 423 HD13 0.08 -0.02 -0.16 -0.04 0.88 0.74 2vspA1 ILE 424 H 0.00 0.63 0.45 -0.55 8.25 8.79 2vspA1 ILE 424 HA 0.02 0.12 0.90 -0.75 4.18 4.47 2vspA1 ILE 424 HB -0.00 0.06 0.03 -0.04 1.89 1.93 2vspA1 ILE 424 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.32 2vspA1 ILE 424 HG13 0.01 0.03 -0.40 -0.04 1.21 0.82 2vspA1 ILE 424 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 2vspA1 ILE 424 HD13 0.00 0.00 -0.23 -0.04 0.88 0.61 2vspA1 GLU 425 H -0.01 0.41 0.35 -0.55 8.60 8.81 2vspA1 GLU 425 HA -0.00 0.39 0.85 -0.75 4.29 4.78 2vspA1 GLU 425 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.98 2vspA1 GLU 425 HB3 -0.01 -0.11 -0.33 -0.04 1.99 1.50 2vspA1 GLU 425 HG2 -0.00 0.03 -0.54 -0.04 2.34 1.79 2vspA1 GLU 425 HG3 -0.00 -0.05 -0.47 -0.04 2.34 1.77 2vspA1 VAL 426 H -0.01 0.65 0.16 -0.55 8.24 8.49 2vspA1 VAL 426 HA -0.02 0.24 0.99 -0.75 4.13 4.59 2vspA1 VAL 426 HB -0.01 0.03 0.11 -0.04 2.12 2.22 2vspA1 VAL 426 HG13 -0.02 0.00 -0.16 -0.04 0.97 0.76 2vspA1 VAL 426 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.78 2vspA1 ASN 427 H -0.03 0.80 0.27 -0.55 8.53 9.02 2vspA1 ASN 427 HA -0.02 -0.01 0.37 -0.75 4.76 4.35 2vspA1 ASN 427 HB2 -0.01 0.15 -0.11 -0.04 2.88 2.87 2vspA1 ASN 427 HB3 -0.01 0.02 0.22 -0.04 2.79 2.99 2vspA1 ASN 427 HD21 -0.00 0.06 0.10 -0.04 7.03 7.14 2vspA1 ASN 427 HD22 -0.00 0.08 -0.03 -0.04 7.74 7.75 2vspA1 GLY 428 H -0.01 0.05 -0.37 -0.55 8.43 7.55 2vspA1 GLY 428 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 2vspA1 GLY 428 HA3 -0.01 0.13 0.32 -0.51 4.01 3.94 2vspA1 VAL 429 H -0.01 0.50 -0.60 -0.55 8.24 7.58 2vspA1 VAL 429 HA -0.00 0.13 0.88 -0.75 4.13 4.39 2vspA1 VAL 429 HB -0.00 0.03 0.10 -0.04 2.12 2.21 2vspA1 VAL 429 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.85 2vspA1 VAL 429 HG23 -0.00 0.04 -0.04 -0.04 0.95 0.91 2vspA1 ASN 430 H 0.00 0.17 0.15 -0.55 8.53 8.30 2vspA1 ASN 430 HA 0.00 0.29 0.70 -0.75 4.76 5.00 2vspA1 ASN 430 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 2vspA1 ASN 430 HB3 0.00 -0.01 0.16 -0.04 2.79 2.91 2vspA1 ASN 430 HD21 0.01 -0.01 0.05 -0.04 7.03 7.03 2vspA1 ASN 430 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 2vspA1 VAL 431 H 0.01 0.59 0.26 -0.55 8.24 8.55 2vspA1 VAL 431 HA 0.01 0.21 0.86 -0.75 4.13 4.45 2vspA1 VAL 431 HB 0.01 -0.05 0.09 -0.04 2.12 2.13 2vspA1 VAL 431 HG13 -0.00 0.06 -0.18 -0.04 0.97 0.81 2vspA1 VAL 431 HG23 0.02 0.02 -0.29 -0.04 0.95 0.66 2vspA1 LEU 432 H 0.02 0.12 -0.00 -0.55 8.37 7.96 2vspA1 LEU 432 HA 0.03 0.13 0.60 -0.75 4.35 4.35 2vspA1 LEU 432 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 2vspA1 LEU 432 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 2vspA1 LEU 432 HG 0.02 -0.02 0.17 -0.04 1.64 1.77 2vspA1 LEU 432 HD13 0.01 0.00 0.02 -0.04 0.93 0.93 2vspA1 LEU 432 HD23 0.03 0.02 0.07 -0.04 0.89 0.97 2vspA1 ASP 433 H 0.02 0.08 -0.17 -0.55 8.40 7.78 2vspA1 ASP 433 HA 0.02 0.17 0.62 -0.75 4.63 4.69 2vspA1 ASP 433 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 2vspA1 ASP 433 HB3 0.01 -0.00 0.04 -0.04 2.70 2.71 2vspA1 GLU 434 H 0.03 0.35 -0.82 -0.55 8.60 7.62 2vspA1 GLU 434 HA 0.02 0.22 0.94 -0.75 4.29 4.71 2vspA1 GLU 434 HB2 0.01 0.11 -0.00 -0.04 2.09 2.17 2vspA1 GLU 434 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2vspA1 GLU 434 HG2 0.01 0.08 -0.16 -0.04 2.34 2.23 2vspA1 GLU 434 HG3 0.01 -0.11 -0.24 -0.04 2.34 1.96 2vspA1 PRO 435 HA 0.06 0.13 0.47 -0.51 4.44 4.59 2vspA1 PRO 435 HB2 0.03 -0.21 0.02 -0.04 2.28 2.08 2vspA1 PRO 435 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 2vspA1 PRO 435 HG2 0.02 0.05 0.09 -0.04 2.03 2.15 2vspA1 PRO 435 HG3 0.03 0.13 0.08 -0.04 2.03 2.22 2vspA1 PRO 435 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2vspA1 PRO 435 HD3 0.02 0.30 0.23 -0.04 3.65 4.16 2vspA1 TYR 436 H 0.18 0.22 0.17 -0.55 8.29 8.31 2vspA1 TYR 436 HA 0.00 0.12 0.35 -0.75 4.56 4.28 2vspA1 TYR 436 HB2 -0.01 0.14 0.12 -0.04 3.06 3.27 2vspA1 TYR 436 HB3 -0.00 -0.03 0.13 -0.04 2.98 3.04 2vspA1 TYR 436 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.95 2vspA1 TYR 436 HE2 -0.04 -0.00 -0.28 -0.04 6.85 6.48 2vspA1 GLU 437 H 0.09 0.08 -0.29 -0.55 8.60 7.94 2vspA1 GLU 437 HA -0.22 0.07 0.33 -0.75 4.29 3.71 2vspA1 GLU 437 HB2 0.02 -0.01 0.01 -0.04 2.09 2.08 2vspA1 GLU 437 HB3 -0.01 0.07 -0.04 -0.04 1.99 1.97 2vspA1 GLU 437 HG2 0.06 0.07 -0.01 -0.04 2.34 2.42 2vspA1 GLU 437 HG3 0.11 0.01 -0.01 -0.04 2.34 2.41 2vspA1 LYS 438 H -0.03 0.20 -0.23 -0.55 8.42 7.81 2vspA1 LYS 438 HA -0.04 0.08 0.53 -0.75 4.32 4.13 2vspA1 LYS 438 HB2 -0.01 0.10 0.08 -0.04 1.87 2.00 2vspA1 LYS 438 HB3 -0.02 0.03 -0.08 -0.04 1.79 1.68 2vspA1 LYS 438 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2vspA1 LYS 438 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2vspA1 LYS 438 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 2vspA1 LYS 438 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2vspA1 LYS 438 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2vspA1 LYS 438 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2vspA1 VAL 439 H -0.08 0.42 -0.26 -0.55 8.24 7.77 2vspA1 VAL 439 HA -0.04 0.05 0.37 -0.75 4.13 3.75 2vspA1 VAL 439 HB -0.11 0.08 0.06 -0.04 2.12 2.11 2vspA1 VAL 439 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 2vspA1 VAL 439 HG23 0.00 0.07 -0.10 -0.04 0.95 0.88 2vspA1 VAL 440 H -0.30 0.53 -0.10 -0.55 8.24 7.83 2vspA1 VAL 440 HA -0.15 -0.02 0.42 -0.75 4.13 3.62 2vspA1 VAL 440 HB -0.28 0.10 0.12 -0.04 2.12 2.02 2vspA1 VAL 440 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.69 2vspA1 VAL 440 HG23 -0.69 0.04 0.01 -0.04 0.95 0.26 2vspA1 ASP 441 H -0.10 0.49 -0.21 -0.55 8.40 8.03 2vspA1 ASP 441 HA -0.04 0.02 0.36 -0.75 4.63 4.21 2vspA1 ASP 441 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2vspA1 ASP 441 HB3 -0.04 0.08 0.17 -0.04 2.70 2.87 2vspA1 ARG 442 H -0.04 0.63 -0.12 -0.55 8.46 8.38 2vspA1 ARG 442 HA -0.01 0.02 0.37 -0.75 4.34 3.96 2vspA1 ARG 442 HB2 -0.02 0.10 0.13 -0.04 1.90 2.07 2vspA1 ARG 442 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 2vspA1 ARG 442 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 2vspA1 ARG 442 HG3 -0.02 0.14 0.05 -0.04 1.67 1.80 2vspA1 ARG 442 HD2 -0.01 -0.04 -0.09 -0.04 3.22 3.03 2vspA1 ARG 442 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.15 2vspA1 ILE 443 H -0.02 0.43 -0.26 -0.55 8.25 7.86 2vspA1 ILE 443 HA 0.01 0.01 0.49 -0.75 4.18 3.93 2vspA1 ILE 443 HB -0.00 0.10 0.13 -0.04 1.89 2.08 2vspA1 ILE 443 HG12 0.01 -0.07 -0.03 -0.04 1.49 1.36 2vspA1 ILE 443 HG13 0.00 0.07 0.01 -0.04 1.21 1.26 2vspA1 ILE 443 HG23 0.05 -0.03 -0.14 -0.04 0.93 0.77 2vspA1 ILE 443 HD13 0.10 -0.03 -0.12 -0.04 0.88 0.78 2vspA1 GLN 444 H 0.00 0.51 -0.06 -0.55 8.47 8.38 2vspA1 GLN 444 HA 0.07 0.10 0.55 -0.75 4.36 4.33 2vspA1 GLN 444 HB2 -0.02 0.04 0.06 -0.04 2.15 2.19 2vspA1 GLN 444 HB3 -0.02 -0.05 0.15 -0.04 2.02 2.06 2vspA1 GLN 444 HG2 -0.02 -0.07 -0.01 -0.04 2.40 2.25 2vspA1 GLN 444 HG3 -0.04 0.19 0.08 -0.04 2.39 2.59 2vspA1 GLN 444 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2vspA1 GLN 444 HE22 -0.08 -0.06 0.01 -0.04 7.69 7.52 2vspA1 SER 445 H 0.02 0.15 -0.73 -0.55 8.46 7.36 2vspA1 SER 445 HA 0.01 0.13 0.92 -0.75 4.49 4.79 2vspA1 SER 445 HB2 0.00 0.08 0.07 -0.04 3.95 4.06 2vspA1 SER 445 HB3 0.00 -0.10 0.01 -0.04 3.93 3.80 2vspA1 SER 446 H 0.04 0.26 0.00 -0.55 8.46 8.22 2vspA1 SER 446 HA 0.03 0.00 0.82 -0.75 4.49 4.59 2vspA1 SER 446 HB2 0.04 0.14 0.18 -0.04 3.95 4.26 2vspA1 SER 446 HB3 0.02 -0.08 0.17 -0.04 3.93 4.00 2vspA1 GLY 447 H 0.04 0.01 0.12 -0.55 8.43 8.05 2vspA1 GLY 447 HA2 0.03 0.15 -0.01 -0.51 4.01 3.67 2vspA1 GLY 447 HA3 0.03 -0.08 0.36 -0.51 4.01 3.81 2vspA1 LYS 448 H 0.03 0.07 0.16 -0.55 8.42 8.14 2vspA1 LYS 448 HA 0.01 0.10 0.46 -0.75 4.32 4.14 2vspA1 ASN 449 H 0.09 0.02 -0.20 -0.55 8.53 7.90 2vspA1 ASN 449 HA 0.18 0.43 1.11 -0.75 4.76 5.72 2vspA1 ASN 449 HB2 0.04 -0.07 -0.06 -0.04 2.88 2.75 2vspA1 ASN 449 HB3 0.04 0.03 -0.05 -0.04 2.79 2.76 2vspA1 ASN 449 HD21 0.03 0.04 -0.09 -0.04 7.03 6.97 2vspA1 ASN 449 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.64 2vspA1 VAL 450 H -0.04 0.51 0.28 -0.55 8.24 8.45 2vspA1 VAL 450 HA -0.04 0.10 0.56 -0.75 4.13 3.99 2vspA1 VAL 450 HB -0.14 0.26 -0.04 -0.04 2.12 2.15 2vspA1 VAL 450 HG13 -0.73 -0.02 -0.06 -0.04 0.97 0.12 2vspA1 VAL 450 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 2vspA1 THR 451 H -0.05 0.16 0.18 -0.55 8.28 8.03 2vspA1 THR 451 HA -0.05 0.32 1.17 -0.75 4.39 5.07 2vspA1 THR 451 HB -0.02 -0.12 0.16 -0.04 4.32 4.29 2vspA1 THR 451 HG23 -0.02 0.01 -0.17 -0.04 1.22 1.00 2vspA1 LEU 452 H -0.07 0.91 0.41 -0.55 8.37 9.07 2vspA1 LEU 452 HA -0.05 0.29 1.21 -0.75 4.35 5.05 2vspA1 LEU 452 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 2vspA1 LEU 452 HB3 -0.08 0.01 -0.08 -0.04 1.64 1.46 2vspA1 LEU 452 HG -0.12 -0.06 -0.42 -0.04 1.64 1.00 2vspA1 LEU 452 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 2vspA1 LEU 452 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 2vspA1 LEU 453 H -0.03 0.51 0.32 -0.55 8.37 8.62 2vspA1 LEU 453 HA -0.03 0.34 1.13 -0.75 4.35 5.04 2vspA1 LEU 453 HB2 -0.02 0.00 0.08 -0.04 1.64 1.67 2vspA1 LEU 453 HB3 -0.01 -0.18 0.23 -0.04 1.64 1.64 2vspA1 LEU 453 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 2vspA1 LEU 453 HD13 -0.01 0.08 -0.07 -0.04 0.93 0.89 2vspA1 LEU 453 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.76 2vspA1 VAL 454 H -0.03 0.77 0.33 -0.55 8.24 8.76 2vspA1 VAL 454 HA -0.01 0.22 1.22 -0.75 4.13 4.81 2vspA1 VAL 454 HB -0.02 0.01 -0.08 -0.04 2.12 1.99 2vspA1 VAL 454 HG13 -0.07 -0.03 -0.31 -0.04 0.97 0.52 2vspA1 VAL 454 HG23 -0.04 0.00 -0.20 -0.04 0.95 0.66 2vspA1 CYS 455 H 0.00 0.50 0.32 -0.55 8.50 8.78 2vspA1 CYS 455 HA -0.01 0.27 1.02 -0.75 4.58 5.11 2vspA1 CYS 455 HB2 -0.00 -0.01 -0.12 -0.04 2.97 2.80 2vspA1 CYS 455 HB3 0.00 -0.03 0.11 -0.04 2.97 3.01 2vspA1 GLY 456 H -0.01 0.80 0.25 -0.55 8.43 8.92 2vspA1 GLY 456 HA2 -0.01 0.18 0.41 -0.51 4.01 4.08 2vspA1 GLY 456 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.68