============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 13 0.840 2.917 -0.924 -14.249 -99.200 -91.000 PHE 22 1.000 1.029 -0.880 -5.367 -99.200 -91.000 HIS 27 0.900 1.244 -7.794 -7.441 -99.200 -91.000 HIS 31 0.900 -2.615 1.947 -2.776 -99.200 -91.000 HIS 36 0.900 -5.430 6.093 -3.038 -99.200 -91.000 HIS 42 0.900 -19.489 16.052 -7.407 -99.200 -91.000 TRP 47 1.040 -10.050 21.344 -19.415 -99.200 -91.000 TRP6 47 1.020 -8.064 21.140 -18.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epsA12 GLY 401 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.62 2epsA12 GLY 401 HA3 -0.01 0.01 0.18 -0.51 4.01 3.68 2epsA12 SER 402 H -0.01 0.12 0.03 -0.55 8.46 8.04 2epsA12 SER 402 HA -0.02 0.16 0.56 -0.75 4.49 4.45 2epsA12 SER 402 HB2 -0.02 -0.02 0.15 -0.04 3.95 4.02 2epsA12 SER 402 HB3 -0.02 -0.02 0.23 -0.04 3.93 4.08 2epsA12 SER 403 H -0.02 0.52 -0.71 -0.55 8.46 7.71 2epsA12 SER 403 HA -0.03 0.12 0.78 -0.75 4.49 4.61 2epsA12 SER 403 HB2 -0.02 -0.02 -0.15 -0.04 3.95 3.72 2epsA12 SER 403 HB3 -0.02 0.03 -0.17 -0.04 3.93 3.72 2epsA12 GLY 404 H -0.03 0.11 -0.05 -0.55 8.43 7.91 2epsA12 GLY 404 HA2 -0.02 0.27 0.90 -0.51 4.01 4.65 2epsA12 GLY 404 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 2epsA12 SER 405 H -0.03 0.12 0.08 -0.55 8.46 8.09 2epsA12 SER 405 HA -0.02 0.08 0.41 -0.75 4.49 4.21 2epsA12 SER 405 HB2 -0.02 0.07 0.05 -0.04 3.95 4.01 2epsA12 SER 405 HB3 -0.03 0.04 0.10 -0.04 3.93 4.00 2epsA12 SER 406 H -0.02 0.32 0.22 -0.55 8.46 8.43 2epsA12 SER 406 HA -0.02 0.20 0.83 -0.75 4.49 4.75 2epsA12 SER 406 HB2 -0.02 -0.02 -0.21 -0.04 3.95 3.66 2epsA12 SER 406 HB3 -0.01 0.01 0.10 -0.04 3.93 3.99 2epsA12 GLY 407 H -0.01 0.17 -0.31 -0.55 8.43 7.74 2epsA12 GLY 407 HA2 -0.00 0.08 0.29 -0.51 4.01 3.86 2epsA12 GLY 407 HA3 -0.00 0.04 0.51 -0.51 4.01 4.05 2epsA12 SER 408 H -0.00 0.13 0.06 -0.55 8.46 8.10 2epsA12 SER 408 HA -0.00 0.03 0.37 -0.75 4.49 4.13 2epsA12 SER 408 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2epsA12 SER 408 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2epsA12 VAL 409 H -0.00 0.10 0.17 -0.55 8.24 7.95 2epsA12 VAL 409 HA -0.01 0.03 0.36 -0.75 4.13 3.76 2epsA12 VAL 409 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 2epsA12 VAL 409 HG13 -0.01 0.05 -0.20 -0.04 0.97 0.76 2epsA12 VAL 409 HG23 -0.01 -0.00 0.11 -0.04 0.95 1.00 2epsA12 GLY 410 H -0.01 0.10 -0.51 -0.55 8.43 7.47 2epsA12 GLY 410 HA2 -0.02 0.02 0.39 -0.51 4.01 3.89 2epsA12 GLY 410 HA3 -0.01 0.05 0.17 -0.51 4.01 3.72 2epsA12 LYS 411 H -0.01 0.13 0.04 -0.55 8.42 8.02 2epsA12 LYS 411 HA -0.03 0.14 0.59 -0.75 4.32 4.27 2epsA12 LYS 411 HB2 -0.01 -0.02 -0.01 -0.04 1.87 1.79 2epsA12 LYS 411 HB3 0.04 0.18 -0.18 -0.04 1.79 1.79 2epsA12 LYS 411 HG2 -0.03 -0.18 -0.45 -0.04 1.46 0.76 2epsA12 LYS 411 HG3 -0.03 0.03 -0.27 -0.04 1.46 1.16 2epsA12 LYS 411 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 2epsA12 LYS 411 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.54 2epsA12 LYS 411 HE2 -0.03 0.06 -0.08 -0.04 2.99 2.90 2epsA12 LYS 411 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2epsA12 PRO 412 HA 0.07 0.09 0.37 -0.51 4.44 4.45 2epsA12 PRO 412 HB2 0.18 -0.01 -0.02 -0.04 2.28 2.39 2epsA12 PRO 412 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 2epsA12 PRO 412 HG2 -0.31 -0.07 0.16 -0.04 2.03 1.77 2epsA12 PRO 412 HG3 -0.10 0.04 0.11 -0.04 2.03 2.04 2epsA12 PRO 412 HD2 -0.12 0.11 0.32 -0.04 3.68 3.94 2epsA12 PRO 412 HD3 -0.05 0.35 0.28 -0.04 3.65 4.19 2epsA12 TYR 413 H 0.11 0.20 -0.01 -0.55 8.29 8.03 2epsA12 TYR 413 HA 0.05 0.03 0.37 -0.75 4.56 4.26 2epsA12 TYR 413 HB2 0.13 0.14 0.02 -0.04 3.06 3.31 2epsA12 TYR 413 HB3 0.07 -0.06 -0.09 -0.04 2.98 2.87 2epsA12 TYR 413 HD2 0.04 -0.04 -0.42 -0.04 7.15 6.68 2epsA12 TYR 413 HE2 0.01 -0.04 -0.04 -0.04 6.85 6.73 2epsA12 ILE 414 H 0.14 0.23 0.30 -0.55 8.25 8.37 2epsA12 ILE 414 HA 0.17 0.22 1.02 -0.75 4.18 4.84 2epsA12 ILE 414 HB 0.07 -0.09 0.09 -0.04 1.89 1.93 2epsA12 ILE 414 HG12 0.09 0.27 -0.04 -0.04 1.49 1.76 2epsA12 ILE 414 HG13 0.06 -0.06 -0.02 -0.04 1.21 1.15 2epsA12 ILE 414 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 2epsA12 ILE 414 HD13 0.08 0.03 -0.20 -0.04 0.88 0.75 2epsA12 CYS 415 H 0.19 0.43 -0.08 -0.55 8.50 8.49 2epsA12 CYS 415 HA 0.10 0.04 0.34 -0.75 4.58 4.31 2epsA12 CYS 415 HB2 0.28 0.11 0.07 -0.04 2.97 3.39 2epsA12 CYS 415 HB3 0.21 -0.45 0.27 -0.04 2.97 2.95 2epsA12 GLN 416 H 0.01 0.15 0.16 -0.55 8.47 8.25 2epsA12 GLN 416 HA 0.01 0.22 0.52 -0.75 4.36 4.35 2epsA12 GLN 416 HB2 -0.04 -0.03 0.08 -0.04 2.15 2.12 2epsA12 GLN 416 HB3 -0.02 0.04 0.17 -0.04 2.02 2.16 2epsA12 GLN 416 HG2 -0.00 0.10 0.09 -0.04 2.40 2.55 2epsA12 GLN 416 HG3 -0.03 -0.04 0.04 -0.04 2.39 2.33 2epsA12 GLN 416 HE21 0.03 0.26 -0.12 -0.04 6.97 7.09 2epsA12 GLN 416 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.60 2epsA12 SER 417 H -0.02 -0.20 -0.78 -0.55 8.46 6.92 2epsA12 SER 417 HA -0.14 0.29 0.89 -0.75 4.49 4.78 2epsA12 SER 417 HB2 -0.62 -0.16 0.02 -0.04 3.95 3.15 2epsA12 SER 417 HB3 -1.09 0.08 -0.08 -0.04 3.93 2.80 2epsA12 CYS 418 H 0.10 -0.22 0.03 -0.55 8.50 7.86 2epsA12 CYS 418 HA 0.10 0.31 0.93 -0.75 4.58 5.17 2epsA12 CYS 418 HB2 0.18 0.08 -0.00 -0.04 2.97 3.18 2epsA12 CYS 418 HB3 0.40 0.07 -0.04 -0.04 2.97 3.35 2epsA12 GLY 419 H 0.14 -0.26 0.22 -0.55 8.43 7.99 2epsA12 GLY 419 HA2 0.06 0.19 0.31 -0.51 4.01 4.06 2epsA12 GLY 419 HA3 0.06 0.22 0.90 -0.51 4.01 4.68 2epsA12 LYS 420 H 0.14 -0.25 0.20 -0.55 8.42 7.95 2epsA12 LYS 420 HA -0.01 0.17 0.43 -0.75 4.32 4.16 2epsA12 LYS 420 HB2 0.07 -0.13 0.15 -0.04 1.87 1.92 2epsA12 LYS 420 HB3 -0.03 0.04 0.14 -0.04 1.79 1.89 2epsA12 LYS 420 HG2 -0.08 0.08 0.07 -0.04 1.46 1.49 2epsA12 LYS 420 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 2epsA12 LYS 420 HD2 -0.77 -0.04 0.02 -0.04 1.69 0.85 2epsA12 LYS 420 HD3 -0.31 0.04 0.05 -0.04 1.68 1.41 2epsA12 LYS 420 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 2epsA12 LYS 420 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2epsA12 GLY 421 H -0.21 0.19 0.22 -0.55 8.43 8.09 2epsA12 GLY 421 HA2 0.18 0.31 0.92 -0.51 4.01 4.90 2epsA12 GLY 421 HA3 -0.01 0.08 0.29 -0.51 4.01 3.86 2epsA12 PHE 422 H 0.31 0.86 0.25 -0.55 8.34 9.21 2epsA12 PHE 422 HA 0.03 0.16 0.85 -0.75 4.62 4.90 2epsA12 PHE 422 HB2 0.16 0.06 -0.01 -0.04 3.15 3.32 2epsA12 PHE 422 HB3 0.14 -0.18 0.11 -0.04 3.06 3.08 2epsA12 PHE 422 HD2 0.06 -0.04 -0.31 -0.04 7.28 6.95 2epsA12 PHE 422 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.08 2epsA12 PHE 422 HZ -0.35 0.00 -0.01 -0.04 7.32 6.92 2epsA12 SER 423 H 0.20 0.09 0.20 -0.55 8.46 8.40 2epsA12 SER 423 HA -0.08 0.20 0.79 -0.75 4.49 4.65 2epsA12 SER 423 HB2 0.09 -0.05 0.16 -0.04 3.95 4.10 2epsA12 SER 423 HB3 0.00 0.03 0.03 -0.04 3.93 3.96 2epsA12 ARG 424 H 0.24 -0.03 0.13 -0.55 8.46 8.25 2epsA12 ARG 424 HA -0.05 0.35 0.95 -0.75 4.34 4.84 2epsA12 ARG 424 HB2 -0.40 -0.09 0.12 -0.04 1.90 1.48 2epsA12 ARG 424 HB3 -0.23 -0.06 0.12 -0.04 1.80 1.59 2epsA12 ARG 424 HG2 -0.06 0.16 -0.08 -0.04 1.67 1.65 2epsA12 ARG 424 HG3 0.02 -0.01 -0.04 -0.04 1.67 1.59 2epsA12 ARG 424 HD2 -0.13 0.03 0.04 -0.04 3.22 3.12 2epsA12 ARG 424 HD3 -0.06 0.06 0.01 -0.04 3.22 3.18 2epsA12 PRO 425 HA 0.21 0.14 0.41 -0.51 4.44 4.70 2epsA12 PRO 425 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 2epsA12 PRO 425 HB3 0.13 0.10 0.09 -0.04 2.02 2.30 2epsA12 PRO 425 HG2 0.03 -0.04 0.14 -0.04 2.03 2.13 2epsA12 PRO 425 HG3 0.12 0.14 0.10 -0.04 2.03 2.35 2epsA12 PRO 425 HD2 0.01 0.08 0.27 -0.04 3.68 4.00 2epsA12 PRO 425 HD3 0.22 0.28 0.22 -0.04 3.65 4.33 2epsA12 ASP 426 H -0.03 0.18 -0.01 -0.55 8.40 8.00 2epsA12 ASP 426 HA -0.02 0.13 0.43 -0.75 4.63 4.42 2epsA12 ASP 426 HB2 -0.12 -0.03 0.06 -0.04 2.71 2.59 2epsA12 ASP 426 HB3 -0.02 0.07 0.00 -0.04 2.70 2.72 2epsA12 HIS 427 H -0.07 0.02 -0.34 -0.55 8.41 7.47 2epsA12 HIS 427 HA 0.05 0.11 0.35 -0.75 4.63 4.39 2epsA12 HIS 427 HB2 0.18 -0.01 0.11 -0.04 3.26 3.51 2epsA12 HIS 427 HB3 0.36 0.07 -0.00 -0.04 3.20 3.59 2epsA12 HIS 427 HD2 0.06 0.03 -0.05 -0.04 6.97 6.97 2epsA12 HIS 427 HE1 0.04 0.06 0.02 -0.04 7.75 7.82 2epsA12 LEU 428 H -0.04 0.33 -0.27 -0.55 8.37 7.84 2epsA12 LEU 428 HA -2.21 0.05 0.33 -0.75 4.35 1.77 2epsA12 LEU 428 HB2 -0.35 0.02 -0.04 -0.04 1.64 1.23 2epsA12 LEU 428 HB3 -0.10 0.11 0.08 -0.04 1.64 1.70 2epsA12 LEU 428 HG -0.15 0.04 -0.43 -0.04 1.64 1.06 2epsA12 LEU 428 HD13 -0.09 -0.04 -0.13 -0.04 0.93 0.63 2epsA12 LEU 428 HD23 -0.00 0.01 -0.24 -0.04 0.89 0.62 2epsA12 ASN 429 H -0.11 0.44 -0.22 -0.55 8.53 8.09 2epsA12 ASN 429 HA -0.07 0.01 0.32 -0.75 4.76 4.27 2epsA12 ASN 429 HB2 -0.03 0.09 0.15 -0.04 2.88 3.05 2epsA12 ASN 429 HB3 -0.04 -0.01 0.00 -0.04 2.79 2.71 2epsA12 ASN 429 HD21 -0.07 -0.09 -0.01 -0.04 7.03 6.82 2epsA12 ASN 429 HD22 -0.08 -0.02 -0.01 -0.04 7.74 7.59 2epsA12 GLY 430 H -0.02 0.55 -0.16 -0.55 8.43 8.25 2epsA12 GLY 430 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 2epsA12 GLY 430 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 2epsA12 HIS 431 H -0.02 0.38 -0.44 -0.55 8.41 7.78 2epsA12 HIS 431 HA 0.02 0.06 0.49 -0.75 4.63 4.45 2epsA12 HIS 431 HB2 0.22 0.01 0.10 -0.04 3.26 3.55 2epsA12 HIS 431 HB3 -0.31 0.22 0.21 -0.04 3.20 3.28 2epsA12 HIS 431 HD2 0.12 0.01 -0.08 -0.04 6.97 6.97 2epsA12 HIS 431 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.71 2epsA12 ILE 432 H -0.02 0.57 -0.00 -0.55 8.25 8.25 2epsA12 ILE 432 HA -0.02 -0.01 0.55 -0.75 4.18 3.94 2epsA12 ILE 432 HB -0.02 0.11 0.05 -0.04 1.89 1.99 2epsA12 ILE 432 HG12 0.21 -0.12 -0.01 -0.04 1.49 1.53 2epsA12 ILE 432 HG13 0.05 0.34 0.04 -0.04 1.21 1.60 2epsA12 ILE 432 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.88 2epsA12 ILE 432 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.68 2epsA12 LYS 433 H -0.05 0.39 -0.46 -0.55 8.42 7.74 2epsA12 LYS 433 HA -0.02 0.13 0.86 -0.75 4.32 4.53 2epsA12 LYS 433 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.73 2epsA12 LYS 433 HB3 -0.02 0.05 -0.03 -0.04 1.79 1.75 2epsA12 LYS 433 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 2epsA12 LYS 433 HG3 -0.01 -0.03 0.15 -0.04 1.46 1.53 2epsA12 LYS 433 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 2epsA12 LYS 433 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 2epsA12 LYS 433 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2epsA12 LYS 433 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 2epsA12 GLN 434 H -0.08 0.01 -0.20 -0.55 8.47 7.65 2epsA12 GLN 434 HA -0.03 0.19 0.95 -0.75 4.36 4.71 2epsA12 GLN 434 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 2epsA12 GLN 434 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 2epsA12 GLN 434 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.30 2epsA12 GLN 434 HG3 -0.00 0.00 -0.09 -0.04 2.39 2.26 2epsA12 GLN 434 HE21 -0.01 -0.01 0.06 -0.04 6.97 6.98 2epsA12 GLN 434 HE22 -0.00 -0.02 0.06 -0.04 7.69 7.69 2epsA12 VAL 435 H -0.20 0.21 0.20 -0.55 8.24 7.91 2epsA12 VAL 435 HA -0.12 0.24 0.96 -0.75 4.13 4.45 2epsA12 VAL 435 HB -0.68 0.02 0.15 -0.04 2.12 1.57 2epsA12 VAL 435 HG13 -0.21 -0.01 -0.01 -0.04 0.97 0.71 2epsA12 VAL 435 HG23 0.02 -0.05 -0.08 -0.04 0.95 0.80 2epsA12 HIS 436 H -0.27 0.09 0.18 -0.55 8.41 7.87 2epsA12 HIS 436 HA -0.07 0.17 0.62 -0.75 4.63 4.59 2epsA12 HIS 436 HB2 -0.14 0.03 0.22 -0.04 3.26 3.33 2epsA12 HIS 436 HB3 -0.07 0.00 0.05 -0.04 3.20 3.14 2epsA12 HIS 436 HD2 -0.25 -0.06 -0.05 -0.04 6.97 6.57 2epsA12 HIS 436 HE1 0.06 0.07 -0.17 -0.04 7.75 7.66 2epsA12 THR 437 H -0.04 -0.21 -0.47 -0.55 8.28 7.02 2epsA12 THR 437 HA -0.00 -0.02 0.34 -0.75 4.39 3.95 2epsA12 THR 437 HB -0.02 -0.04 -0.05 -0.04 4.32 4.16 2epsA12 THR 437 HG23 -0.03 -0.06 -0.52 -0.04 1.22 0.58 2epsA12 SER 438 H -0.01 0.03 0.16 -0.55 8.46 8.10 2epsA12 SER 438 HA -0.01 -0.05 0.34 -0.75 4.49 4.01 2epsA12 SER 438 HB2 -0.01 0.22 0.33 -0.04 3.95 4.46 2epsA12 SER 438 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.94 2epsA12 GLU 439 H -0.00 0.09 0.12 -0.55 8.60 8.26 2epsA12 GLU 439 HA 0.00 0.10 0.70 -0.75 4.29 4.34 2epsA12 GLU 439 HB2 0.01 -0.07 0.04 -0.04 2.09 2.04 2epsA12 GLU 439 HB3 0.03 0.27 -0.28 -0.04 1.99 1.97 2epsA12 GLU 439 HG2 0.02 0.17 -0.07 -0.04 2.34 2.42 2epsA12 GLU 439 HG3 -0.01 -0.11 -0.27 -0.04 2.34 1.91 2epsA12 ARG 440 H 0.01 0.26 0.17 -0.55 8.46 8.35 2epsA12 ARG 440 HA -0.00 0.23 0.79 -0.75 4.34 4.61 2epsA12 ARG 440 HB2 0.04 -0.02 0.05 -0.04 1.90 1.92 2epsA12 ARG 440 HB3 0.04 -0.00 0.09 -0.04 1.80 1.89 2epsA12 ARG 440 HG2 0.02 0.00 -0.05 -0.04 1.67 1.60 2epsA12 ARG 440 HG3 0.00 0.27 -0.18 -0.04 1.67 1.72 2epsA12 ARG 440 HD2 -0.00 -0.19 -0.56 -0.04 3.22 2.43 2epsA12 ARG 440 HD3 -0.00 0.01 -0.13 -0.04 3.22 3.06 2epsA12 PRO 441 HA -0.01 0.14 0.34 -0.51 4.44 4.39 2epsA12 PRO 441 HB2 -0.06 0.05 0.02 -0.04 2.28 2.25 2epsA12 PRO 441 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 2epsA12 PRO 441 HG2 -0.05 0.07 -0.01 -0.04 2.03 2.00 2epsA12 PRO 441 HG3 -0.06 0.06 0.06 -0.04 2.03 2.05 2epsA12 PRO 441 HD2 -0.01 0.10 0.23 -0.04 3.68 3.95 2epsA12 PRO 441 HD3 -0.03 0.17 0.15 -0.04 3.65 3.90 2epsA12 HIS 442 H 0.09 -0.01 -0.77 -0.55 8.41 7.17 2epsA12 HIS 442 HA -0.03 0.06 0.32 -0.75 4.63 4.23 2epsA12 HIS 442 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.21 2epsA12 HIS 442 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.15 2epsA12 HIS 442 HD2 -0.01 0.02 -0.18 -0.04 6.97 6.76 2epsA12 HIS 442 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 2epsA12 LYS 443 H 0.09 0.13 -0.50 -0.55 8.42 7.59 2epsA12 LYS 443 HA 0.09 0.09 0.54 -0.75 4.32 4.28 2epsA12 LYS 443 HB2 0.03 0.02 0.12 -0.04 1.87 2.01 2epsA12 LYS 443 HB3 0.03 -0.01 0.21 -0.04 1.79 1.98 2epsA12 LYS 443 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2epsA12 LYS 443 HG3 0.05 0.02 -0.01 -0.04 1.46 1.47 2epsA12 LYS 443 HD2 0.05 -0.10 -0.03 -0.04 1.69 1.56 2epsA12 LYS 443 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 2epsA12 LYS 443 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2epsA12 LYS 443 HE3 -0.05 -0.00 -0.02 -0.04 2.99 2.87 2epsA12 CYS 444 H -0.00 0.57 -0.44 -0.55 8.50 8.08 2epsA12 CYS 444 HA -0.00 0.08 0.77 -0.75 4.58 4.68 2epsA12 CYS 444 HB2 -0.02 0.05 -0.15 -0.04 2.97 2.81 2epsA12 CYS 444 HB3 -0.06 -0.05 -0.07 -0.04 2.97 2.76 2epsA12 GLN 445 H -0.00 0.15 0.06 -0.55 8.47 8.13 2epsA12 GLN 445 HA -0.01 0.24 0.92 -0.75 4.36 4.76 2epsA12 GLN 445 HB2 0.04 0.00 0.09 -0.04 2.15 2.24 2epsA12 GLN 445 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 2epsA12 GLN 445 HG2 0.04 -0.01 0.19 -0.04 2.40 2.57 2epsA12 GLN 445 HG3 0.04 -0.01 0.08 -0.04 2.39 2.47 2epsA12 GLN 445 HE21 0.02 -0.01 0.09 -0.04 6.97 7.02 2epsA12 GLN 445 HE22 0.02 0.07 0.06 -0.04 7.69 7.79 2epsA12 VAL 446 H -0.07 0.31 -0.09 -0.55 8.24 7.84 2epsA12 VAL 446 HA -0.12 0.10 0.85 -0.75 4.13 4.22 2epsA12 VAL 446 HB -0.23 -0.03 -0.05 -0.04 2.12 1.77 2epsA12 VAL 446 HG13 -0.20 0.04 -0.14 -0.04 0.97 0.63 2epsA12 VAL 446 HG23 -0.79 0.02 0.05 -0.04 0.95 0.20 2epsA12 TRP 447 H -0.07 0.10 0.14 -0.55 7.97 7.60 2epsA12 TRP 447 HA -0.01 0.13 0.48 -0.75 4.62 4.45 2epsA12 TRP 447 HB2 -0.01 0.01 0.03 -0.04 3.23 3.22 2epsA12 TRP 447 HB3 -0.01 0.03 0.10 -0.04 3.23 3.31 2epsA12 TRP 447 HD1 -0.01 0.01 -0.18 -0.04 7.22 6.99 2epsA12 TRP 447 HE1 -0.01 0.00 -0.00 -0.04 10.20 10.15 2epsA12 TRP 447 HE3 -0.01 0.05 0.12 -0.04 7.59 7.71 2epsA12 TRP 447 HZ2 -0.01 0.00 0.01 -0.04 7.44 7.41 2epsA12 TRP 447 HZ3 -0.01 0.04 0.05 -0.04 7.13 7.17 2epsA12 TRP 447 HH2 -0.01 0.01 0.02 -0.04 7.19 7.18 2epsA12 VAL 448 H -1.51 0.03 0.00 -0.55 8.24 6.20 2epsA12 VAL 448 HA -0.04 0.13 0.73 -0.75 4.13 4.20 2epsA12 VAL 448 HB 0.07 0.01 0.01 -0.04 2.12 2.17 2epsA12 VAL 448 HG13 -0.83 0.01 -0.01 -0.04 0.97 0.09 2epsA12 VAL 448 HG23 -0.05 -0.01 -0.16 -0.04 0.95 0.69 2epsA12 SER 449 H -0.07 0.12 0.10 -0.55 8.46 8.06 2epsA12 SER 449 HA -0.12 0.11 0.33 -0.75 4.49 4.05 2epsA12 SER 449 HB2 -0.05 0.01 0.16 -0.04 3.95 4.03 2epsA12 SER 449 HB3 -0.06 -0.04 0.17 -0.04 3.93 3.96 2epsA12 GLY 450 H -0.08 0.08 -0.03 -0.55 8.43 7.85 2epsA12 GLY 450 HA2 -0.11 0.07 0.26 -0.51 4.01 3.72 2epsA12 GLY 450 HA3 -0.09 0.15 0.61 -0.51 4.01 4.17 2epsA12 PRO 451 HA -0.02 0.11 0.35 -0.51 4.44 4.37 2epsA12 PRO 451 HB2 -0.02 0.02 0.05 -0.04 2.28 2.28 2epsA12 PRO 451 HB3 -0.02 0.03 0.09 -0.04 2.02 2.07 2epsA12 PRO 451 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 2epsA12 PRO 451 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2epsA12 PRO 451 HD2 -0.07 0.15 0.17 -0.04 3.68 3.89 2epsA12 PRO 451 HD3 -0.06 0.12 0.11 -0.04 3.65 3.78 2epsA12 SER 452 H -0.04 -0.02 -0.88 -0.55 8.46 6.97 2epsA12 SER 452 HA -0.03 -0.06 0.26 -0.75 4.49 3.91 2epsA12 SER 452 HB2 -0.04 -0.01 0.01 -0.04 3.95 3.87 2epsA12 SER 452 HB3 -0.03 0.04 0.07 -0.04 3.93 3.97 2epsA12 SER 453 H -0.02 0.05 0.12 -0.55 8.46 8.06 2epsA12 SER 453 HA -0.01 0.20 0.86 -0.75 4.49 4.78 2epsA12 SER 453 HB2 -0.02 -0.07 0.19 -0.04 3.95 4.01 2epsA12 SER 453 HB3 -0.01 -0.05 0.21 -0.04 3.93 4.05 2epsA12 GLY 454 H -0.02 0.31 -0.49 -0.55 8.43 7.69 2epsA12 GLY 454 HA2 -0.01 0.07 0.10 -0.51 4.01 3.67 2epsA12 GLY 454 HA3 -0.01 0.19 0.50 -0.51 4.01 4.18