============================================================================= 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 2.769 -0.930 -14.174 -99.200 -91.000 PHE 22 1.000 1.137 -0.906 -5.360 -99.200 -91.000 HIS 27 0.900 1.451 -7.671 -7.601 -99.200 -91.000 HIS 31 0.900 -2.628 2.027 -2.659 -99.200 -91.000 HIS 36 0.900 -5.450 6.084 -3.059 -99.200 -91.000 HIS 42 0.900 -14.497 17.913 -3.944 -99.200 -91.000 TRP 47 1.040 -12.508 18.748 -23.342 -99.200 -91.000 TRP6 47 1.020 -10.856 17.072 -23.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epsA16 GLY 401 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 2epsA16 GLY 401 HA3 0.00 -0.01 0.09 -0.51 4.01 3.59 2epsA16 SER 402 H 0.00 0.06 0.06 -0.55 8.46 8.04 2epsA16 SER 402 HA 0.00 0.01 0.44 -0.75 4.49 4.19 2epsA16 SER 402 HB2 0.00 -0.04 0.16 -0.04 3.95 4.04 2epsA16 SER 402 HB3 0.00 0.05 0.01 -0.04 3.93 3.96 2epsA16 SER 403 H 0.00 0.11 0.29 -0.55 8.46 8.32 2epsA16 SER 403 HA 0.00 0.13 0.73 -0.75 4.49 4.61 2epsA16 SER 403 HB2 0.00 -0.07 0.07 -0.04 3.95 3.91 2epsA16 SER 403 HB3 0.00 0.12 0.06 -0.04 3.93 4.07 2epsA16 GLY 404 H 0.00 0.10 -0.02 -0.55 8.43 7.97 2epsA16 GLY 404 HA2 0.00 0.19 0.77 -0.51 4.01 4.46 2epsA16 GLY 404 HA3 0.00 -0.01 0.34 -0.51 4.01 3.83 2epsA16 SER 405 H 0.01 0.21 0.13 -0.55 8.46 8.25 2epsA16 SER 405 HA 0.01 0.15 0.99 -0.75 4.49 4.88 2epsA16 SER 405 HB2 0.00 0.01 0.10 -0.04 3.95 4.03 2epsA16 SER 405 HB3 0.00 0.07 0.01 -0.04 3.93 3.97 2epsA16 SER 406 H 0.01 0.13 0.12 -0.55 8.46 8.17 2epsA16 SER 406 HA 0.01 0.13 0.52 -0.75 4.49 4.39 2epsA16 SER 406 HB2 0.02 0.05 -0.00 -0.04 3.95 3.97 2epsA16 SER 406 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2epsA16 GLY 407 H 0.01 0.03 -0.06 -0.55 8.43 7.87 2epsA16 GLY 407 HA2 0.01 0.13 0.32 -0.51 4.01 3.95 2epsA16 GLY 407 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 2epsA16 SER 408 H 0.01 0.30 0.12 -0.55 8.46 8.34 2epsA16 SER 408 HA 0.00 0.09 0.81 -0.75 4.49 4.64 2epsA16 SER 408 HB2 -0.00 -0.01 -0.19 -0.04 3.95 3.72 2epsA16 SER 408 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 2epsA16 VAL 409 H 0.00 0.09 0.11 -0.55 8.24 7.89 2epsA16 VAL 409 HA 0.00 0.08 0.34 -0.75 4.13 3.80 2epsA16 VAL 409 HB -0.00 -0.02 0.09 -0.04 2.12 2.15 2epsA16 VAL 409 HG13 0.00 0.00 0.03 -0.04 0.97 0.96 2epsA16 VAL 409 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 2epsA16 GLY 410 H -0.00 0.14 0.01 -0.55 8.43 8.04 2epsA16 GLY 410 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 2epsA16 GLY 410 HA3 -0.01 0.20 0.89 -0.51 4.01 4.57 2epsA16 LYS 411 H -0.01 0.24 -0.08 -0.55 8.42 8.02 2epsA16 LYS 411 HA -0.03 0.17 0.79 -0.75 4.32 4.50 2epsA16 LYS 411 HB2 -0.02 -0.00 -0.03 -0.04 1.87 1.78 2epsA16 LYS 411 HB3 0.03 0.15 -0.16 -0.04 1.79 1.77 2epsA16 LYS 411 HG2 -0.04 -0.10 -0.40 -0.04 1.46 0.87 2epsA16 LYS 411 HG3 -0.02 0.02 -0.36 -0.04 1.46 1.06 2epsA16 LYS 411 HD2 -0.03 -0.12 -0.29 -0.04 1.69 1.21 2epsA16 LYS 411 HD3 -0.05 0.05 -0.10 -0.04 1.68 1.53 2epsA16 LYS 411 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.79 2epsA16 LYS 411 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 2epsA16 PRO 412 HA 0.07 0.09 0.38 -0.51 4.44 4.47 2epsA16 PRO 412 HB2 0.18 0.01 -0.01 -0.04 2.28 2.42 2epsA16 PRO 412 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 2epsA16 PRO 412 HG2 -0.25 -0.06 0.18 -0.04 2.03 1.85 2epsA16 PRO 412 HG3 -0.08 0.05 0.13 -0.04 2.03 2.08 2epsA16 PRO 412 HD2 -0.11 0.13 0.38 -0.04 3.68 4.04 2epsA16 PRO 412 HD3 -0.04 0.29 0.27 -0.04 3.65 4.13 2epsA16 TYR 413 H 0.13 0.19 0.00 -0.55 8.29 8.06 2epsA16 TYR 413 HA 0.06 0.04 0.34 -0.75 4.56 4.25 2epsA16 TYR 413 HB2 0.14 0.09 -0.01 -0.04 3.06 3.24 2epsA16 TYR 413 HB3 0.09 -0.05 -0.09 -0.04 2.98 2.88 2epsA16 TYR 413 HD2 0.04 -0.03 -0.41 -0.04 7.15 6.70 2epsA16 TYR 413 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.72 2epsA16 ILE 414 H 0.14 0.24 0.33 -0.55 8.25 8.41 2epsA16 ILE 414 HA 0.17 0.24 1.04 -0.75 4.18 4.87 2epsA16 ILE 414 HB 0.08 -0.09 0.14 -0.04 1.89 1.98 2epsA16 ILE 414 HG12 0.09 0.24 0.01 -0.04 1.49 1.79 2epsA16 ILE 414 HG13 0.05 -0.07 0.01 -0.04 1.21 1.17 2epsA16 ILE 414 HG23 0.07 0.01 -0.11 -0.04 0.93 0.86 2epsA16 ILE 414 HD13 0.07 0.02 -0.19 -0.04 0.88 0.74 2epsA16 CYS 415 H 0.20 0.45 -0.04 -0.55 8.50 8.56 2epsA16 CYS 415 HA 0.11 0.01 0.32 -0.75 4.58 4.27 2epsA16 CYS 415 HB2 0.28 0.09 0.07 -0.04 2.97 3.37 2epsA16 CYS 415 HB3 0.21 -0.39 0.22 -0.04 2.97 2.97 2epsA16 GLN 416 H 0.02 0.13 0.16 -0.55 8.47 8.23 2epsA16 GLN 416 HA 0.02 0.24 0.58 -0.75 4.36 4.43 2epsA16 GLN 416 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 2epsA16 GLN 416 HB3 -0.01 0.05 0.19 -0.04 2.02 2.21 2epsA16 GLN 416 HG2 0.01 0.04 0.08 -0.04 2.40 2.48 2epsA16 GLN 416 HG3 -0.01 -0.03 0.05 -0.04 2.39 2.35 2epsA16 GLN 416 HE21 0.03 0.36 -0.13 -0.04 6.97 7.19 2epsA16 GLN 416 HE22 0.03 -0.04 -0.03 -0.04 7.69 7.61 2epsA16 SER 417 H -0.01 -0.20 -0.67 -0.55 8.46 7.03 2epsA16 SER 417 HA -0.14 0.30 0.91 -0.75 4.49 4.81 2epsA16 SER 417 HB2 -0.67 -0.17 0.05 -0.04 3.95 3.12 2epsA16 SER 417 HB3 -1.26 0.08 -0.06 -0.04 3.93 2.65 2epsA16 CYS 418 H 0.12 -0.22 0.03 -0.55 8.50 7.89 2epsA16 CYS 418 HA 0.11 0.31 0.94 -0.75 4.58 5.19 2epsA16 CYS 418 HB2 0.17 0.07 0.00 -0.04 2.97 3.17 2epsA16 CYS 418 HB3 0.37 0.08 -0.04 -0.04 2.97 3.34 2epsA16 GLY 419 H 0.15 -0.24 0.22 -0.55 8.43 8.01 2epsA16 GLY 419 HA2 0.06 0.21 0.32 -0.51 4.01 4.09 2epsA16 GLY 419 HA3 0.05 0.21 0.84 -0.51 4.01 4.61 2epsA16 LYS 420 H 0.12 -0.22 0.19 -0.55 8.42 7.95 2epsA16 LYS 420 HA -0.03 0.13 0.38 -0.75 4.32 4.05 2epsA16 LYS 420 HB2 0.02 -0.13 0.15 -0.04 1.87 1.86 2epsA16 LYS 420 HB3 -0.07 0.06 0.10 -0.04 1.79 1.84 2epsA16 LYS 420 HG2 -0.10 0.07 0.08 -0.04 1.46 1.47 2epsA16 LYS 420 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 2epsA16 LYS 420 HD2 -0.72 -0.04 0.02 -0.04 1.69 0.92 2epsA16 LYS 420 HD3 -0.31 0.04 0.05 -0.04 1.68 1.41 2epsA16 LYS 420 HE2 -0.06 0.03 0.02 -0.04 2.99 2.93 2epsA16 LYS 420 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 2epsA16 GLY 421 H -0.26 0.17 0.23 -0.55 8.43 8.03 2epsA16 GLY 421 HA2 0.17 0.34 0.96 -0.51 4.01 4.96 2epsA16 GLY 421 HA3 -0.03 0.08 0.29 -0.51 4.01 3.84 2epsA16 PHE 422 H 0.30 0.77 0.22 -0.55 8.34 9.07 2epsA16 PHE 422 HA 0.04 0.16 0.80 -0.75 4.62 4.86 2epsA16 PHE 422 HB2 0.16 0.07 -0.01 -0.04 3.15 3.33 2epsA16 PHE 422 HB3 0.15 -0.21 0.13 -0.04 3.06 3.10 2epsA16 PHE 422 HD2 0.07 -0.01 -0.28 -0.04 7.28 7.02 2epsA16 PHE 422 HE2 -0.10 -0.03 -0.11 -0.04 7.38 7.10 2epsA16 PHE 422 HZ -0.28 0.00 -0.01 -0.04 7.32 6.99 2epsA16 SER 423 H 0.24 0.07 0.20 -0.55 8.46 8.42 2epsA16 SER 423 HA -0.09 0.21 0.87 -0.75 4.49 4.73 2epsA16 SER 423 HB2 0.11 -0.05 0.13 -0.04 3.95 4.10 2epsA16 SER 423 HB3 -0.02 0.05 0.07 -0.04 3.93 4.00 2epsA16 ARG 424 H 0.22 -0.04 0.17 -0.55 8.46 8.25 2epsA16 ARG 424 HA -0.09 0.35 0.95 -0.75 4.34 4.80 2epsA16 ARG 424 HB2 -0.76 -0.09 0.13 -0.04 1.90 1.14 2epsA16 ARG 424 HB3 -0.30 -0.05 0.13 -0.04 1.80 1.54 2epsA16 ARG 424 HG2 -0.11 0.15 -0.05 -0.04 1.67 1.63 2epsA16 ARG 424 HG3 -0.07 -0.02 -0.04 -0.04 1.67 1.50 2epsA16 ARG 424 HD2 -0.08 0.06 0.01 -0.04 3.22 3.17 2epsA16 ARG 424 HD3 -0.52 -0.05 0.03 -0.04 3.22 2.63 2epsA16 PRO 425 HA 0.21 0.14 0.41 -0.51 4.44 4.69 2epsA16 PRO 425 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 2epsA16 PRO 425 HB3 0.13 0.10 0.09 -0.04 2.02 2.30 2epsA16 PRO 425 HG2 0.03 -0.02 0.13 -0.04 2.03 2.13 2epsA16 PRO 425 HG3 0.11 0.14 0.10 -0.04 2.03 2.34 2epsA16 PRO 425 HD2 -0.01 0.08 0.27 -0.04 3.68 3.98 2epsA16 PRO 425 HD3 0.21 0.27 0.23 -0.04 3.65 4.32 2epsA16 ASP 426 H -0.04 0.17 -0.04 -0.55 8.40 7.94 2epsA16 ASP 426 HA -0.02 0.15 0.46 -0.75 4.63 4.47 2epsA16 ASP 426 HB2 -0.09 -0.01 0.02 -0.04 2.71 2.59 2epsA16 ASP 426 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 2epsA16 HIS 427 H -0.08 0.00 -0.35 -0.55 8.41 7.44 2epsA16 HIS 427 HA 0.03 0.13 0.37 -0.75 4.63 4.40 2epsA16 HIS 427 HB2 0.17 -0.00 0.14 -0.04 3.26 3.53 2epsA16 HIS 427 HB3 0.34 0.08 0.01 -0.04 3.20 3.59 2epsA16 HIS 427 HD2 0.06 0.04 -0.07 -0.04 6.97 6.95 2epsA16 HIS 427 HE1 0.04 0.06 0.02 -0.04 7.75 7.83 2epsA16 LEU 428 H -0.08 0.34 -0.20 -0.55 8.37 7.89 2epsA16 LEU 428 HA -2.33 0.06 0.33 -0.75 4.35 1.65 2epsA16 LEU 428 HB2 -0.32 0.03 -0.04 -0.04 1.64 1.28 2epsA16 LEU 428 HB3 -0.10 0.09 0.06 -0.04 1.64 1.65 2epsA16 LEU 428 HG -0.12 0.03 -0.43 -0.04 1.64 1.08 2epsA16 LEU 428 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 2epsA16 LEU 428 HD23 0.03 0.03 -0.29 -0.04 0.89 0.61 2epsA16 ASN 429 H -0.12 0.40 -0.26 -0.55 8.53 8.00 2epsA16 ASN 429 HA -0.06 0.01 0.32 -0.75 4.76 4.27 2epsA16 ASN 429 HB2 -0.04 0.06 0.19 -0.04 2.88 3.05 2epsA16 ASN 429 HB3 -0.03 0.01 -0.05 -0.04 2.79 2.68 2epsA16 ASN 429 HD21 -0.04 -0.00 -0.03 -0.04 7.03 6.91 2epsA16 ASN 429 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.64 2epsA16 GLY 430 H -0.04 0.53 -0.22 -0.55 8.43 8.16 2epsA16 GLY 430 HA2 -0.00 0.03 0.30 -0.51 4.01 3.83 2epsA16 GLY 430 HA3 0.02 0.10 0.27 -0.51 4.01 3.89 2epsA16 HIS 431 H -0.04 0.38 -0.40 -0.55 8.41 7.81 2epsA16 HIS 431 HA 0.01 0.07 0.48 -0.75 4.63 4.44 2epsA16 HIS 431 HB2 0.19 0.01 0.10 -0.04 3.26 3.52 2epsA16 HIS 431 HB3 -0.26 0.21 0.21 -0.04 3.20 3.32 2epsA16 HIS 431 HD2 0.17 0.00 -0.09 -0.04 6.97 7.01 2epsA16 HIS 431 HE1 -0.05 0.06 -0.02 -0.04 7.75 7.70 2epsA16 ILE 432 H 0.01 0.57 -0.00 -0.55 8.25 8.27 2epsA16 ILE 432 HA 0.03 -0.01 0.54 -0.75 4.18 3.99 2epsA16 ILE 432 HB 0.00 0.12 0.05 -0.04 1.89 2.02 2epsA16 ILE 432 HG12 0.28 -0.12 0.01 -0.04 1.49 1.62 2epsA16 ILE 432 HG13 0.09 0.32 0.03 -0.04 1.21 1.60 2epsA16 ILE 432 HG23 0.01 -0.01 0.03 -0.04 0.93 0.91 2epsA16 ILE 432 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2epsA16 LYS 433 H -0.04 0.45 -0.40 -0.55 8.42 7.87 2epsA16 LYS 433 HA -0.02 0.11 0.85 -0.75 4.32 4.51 2epsA16 LYS 433 HB2 -0.02 -0.04 -0.03 -0.04 1.87 1.74 2epsA16 LYS 433 HB3 -0.02 0.06 -0.02 -0.04 1.79 1.76 2epsA16 LYS 433 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2epsA16 LYS 433 HG3 -0.01 -0.02 0.15 -0.04 1.46 1.54 2epsA16 LYS 433 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2epsA16 LYS 433 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 2epsA16 LYS 433 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 2epsA16 LYS 433 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2epsA16 GLN 434 H -0.09 0.00 -0.26 -0.55 8.47 7.58 2epsA16 GLN 434 HA -0.03 0.19 0.94 -0.75 4.36 4.70 2epsA16 GLN 434 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.11 2epsA16 GLN 434 HB3 -0.01 -0.04 0.13 -0.04 2.02 2.06 2epsA16 GLN 434 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 2epsA16 GLN 434 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 2epsA16 GLN 434 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2epsA16 GLN 434 HE22 0.00 -0.01 0.03 -0.04 7.69 7.66 2epsA16 VAL 435 H -0.21 0.24 0.21 -0.55 8.24 7.92 2epsA16 VAL 435 HA -0.13 0.23 0.95 -0.75 4.13 4.43 2epsA16 VAL 435 HB -0.77 0.01 0.14 -0.04 2.12 1.46 2epsA16 VAL 435 HG13 -0.21 -0.01 -0.00 -0.04 0.97 0.71 2epsA16 VAL 435 HG23 -0.01 -0.06 -0.07 -0.04 0.95 0.77 2epsA16 HIS 436 H -0.27 0.07 0.19 -0.55 8.41 7.86 2epsA16 HIS 436 HA -0.06 0.17 0.64 -0.75 4.63 4.62 2epsA16 HIS 436 HB2 -0.12 0.06 0.26 -0.04 3.26 3.42 2epsA16 HIS 436 HB3 -0.05 -0.01 0.05 -0.04 3.20 3.15 2epsA16 HIS 436 HD2 -0.17 -0.07 -0.04 -0.04 6.97 6.65 2epsA16 HIS 436 HE1 0.07 0.08 -0.18 -0.04 7.75 7.68 2epsA16 THR 437 H -0.03 -0.19 -0.36 -0.55 8.28 7.15 2epsA16 THR 437 HA 0.00 -0.06 0.33 -0.75 4.39 3.91 2epsA16 THR 437 HB -0.02 -0.06 -0.09 -0.04 4.32 4.10 2epsA16 THR 437 HG23 -0.03 -0.03 -0.48 -0.04 1.22 0.64 2epsA16 SER 438 H -0.01 0.01 0.15 -0.55 8.46 8.06 2epsA16 SER 438 HA -0.01 -0.04 0.37 -0.75 4.49 4.06 2epsA16 SER 438 HB2 -0.00 0.30 0.15 -0.04 3.95 4.35 2epsA16 SER 438 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.01 2epsA16 GLU 439 H -0.00 -0.11 0.03 -0.55 8.60 7.97 2epsA16 GLU 439 HA 0.02 0.19 0.50 -0.75 4.29 4.25 2epsA16 GLU 439 HB2 -0.01 -0.10 0.05 -0.04 2.09 1.98 2epsA16 GLU 439 HB3 -0.00 0.02 0.10 -0.04 1.99 2.06 2epsA16 GLU 439 HG2 0.03 0.32 -0.06 -0.04 2.34 2.59 2epsA16 GLU 439 HG3 -0.02 -0.08 0.00 -0.04 2.34 2.20 2epsA16 ARG 440 H 0.01 0.14 0.15 -0.55 8.46 8.22 2epsA16 ARG 440 HA -0.05 0.24 0.91 -0.75 4.34 4.69 2epsA16 ARG 440 HB2 0.06 -0.05 0.02 -0.04 1.90 1.89 2epsA16 ARG 440 HB3 -0.05 0.03 -0.02 -0.04 1.80 1.73 2epsA16 ARG 440 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 2epsA16 ARG 440 HG3 -0.00 0.11 -0.16 -0.04 1.67 1.57 2epsA16 ARG 440 HD2 0.02 -0.05 -0.13 -0.04 3.22 3.03 2epsA16 ARG 440 HD3 0.05 -0.04 0.00 -0.04 3.22 3.19 2epsA16 PRO 441 HA -0.10 0.06 0.43 -0.51 4.44 4.33 2epsA16 PRO 441 HB2 -0.17 0.02 0.14 -0.04 2.28 2.23 2epsA16 PRO 441 HB3 -0.10 0.01 0.11 -0.04 2.02 1.99 2epsA16 PRO 441 HG2 -0.30 0.02 0.16 -0.04 2.03 1.86 2epsA16 PRO 441 HG3 -0.12 0.03 0.11 -0.04 2.03 2.01 2epsA16 PRO 441 HD2 -0.16 0.09 0.19 -0.04 3.68 3.76 2epsA16 PRO 441 HD3 -0.09 0.18 0.18 -0.04 3.65 3.87 2epsA16 HIS 442 H -0.00 0.42 0.34 -0.55 8.41 8.62 2epsA16 HIS 442 HA -0.00 0.08 0.52 -0.75 4.63 4.47 2epsA16 HIS 442 HB2 0.00 0.05 -0.21 -0.04 3.26 3.07 2epsA16 HIS 442 HB3 0.00 -0.11 0.10 -0.04 3.20 3.16 2epsA16 HIS 442 HD2 0.00 -0.03 -0.18 -0.04 6.97 6.72 2epsA16 HIS 442 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 2epsA16 LYS 443 H 0.12 0.14 0.13 -0.55 8.42 8.26 2epsA16 LYS 443 HA 0.04 0.02 0.32 -0.75 4.32 3.94 2epsA16 LYS 443 HB2 0.02 0.01 0.20 -0.04 1.87 2.07 2epsA16 LYS 443 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 2epsA16 LYS 443 HG2 0.07 -0.04 -0.82 -0.04 1.46 0.63 2epsA16 LYS 443 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2epsA16 LYS 443 HD2 0.02 0.03 0.00 -0.04 1.69 1.70 2epsA16 LYS 443 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 2epsA16 LYS 443 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2epsA16 LYS 443 HE3 0.04 -0.06 -0.07 -0.04 2.99 2.86 2epsA16 CYS 444 H 0.05 0.01 -0.46 -0.55 8.50 7.55 2epsA16 CYS 444 HA 0.02 0.17 0.90 -0.75 4.58 4.92 2epsA16 CYS 444 HB2 0.01 -0.06 0.00 -0.04 2.97 2.89 2epsA16 CYS 444 HB3 -0.00 -0.02 -0.08 -0.04 2.97 2.83 2epsA16 GLN 445 H 0.03 0.23 0.06 -0.55 8.47 8.25 2epsA16 GLN 445 HA 0.06 0.18 0.87 -0.75 4.36 4.72 2epsA16 GLN 445 HB2 0.04 0.02 -0.04 -0.04 2.15 2.14 2epsA16 GLN 445 HB3 0.05 0.01 0.19 -0.04 2.02 2.24 2epsA16 GLN 445 HG2 0.06 -0.00 0.01 -0.04 2.40 2.43 2epsA16 GLN 445 HG3 0.11 -0.03 -0.15 -0.04 2.39 2.29 2epsA16 GLN 445 HE21 0.11 -0.05 -0.15 -0.04 6.97 6.84 2epsA16 GLN 445 HE22 0.06 0.01 -0.07 -0.04 7.69 7.65 2epsA16 VAL 446 H 0.06 0.36 -0.03 -0.55 8.24 8.08 2epsA16 VAL 446 HA 0.14 0.08 0.80 -0.75 4.13 4.39 2epsA16 VAL 446 HB -0.06 0.04 -0.07 -0.04 2.12 1.99 2epsA16 VAL 446 HG13 -0.32 -0.03 -0.15 -0.04 0.97 0.43 2epsA16 VAL 446 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.68 2epsA16 TRP 447 H 0.40 0.07 0.13 -0.55 7.97 8.02 2epsA16 TRP 447 HA -0.00 0.18 0.72 -0.75 4.62 4.76 2epsA16 TRP 447 HB2 -0.00 0.02 0.06 -0.04 3.23 3.27 2epsA16 TRP 447 HB3 -0.00 -0.01 0.07 -0.04 3.23 3.25 2epsA16 TRP 447 HD1 -0.00 0.02 -0.18 -0.04 7.22 7.01 2epsA16 TRP 447 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 2epsA16 TRP 447 HE3 -0.00 0.00 0.10 -0.04 7.59 7.66 2epsA16 TRP 447 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.41 2epsA16 TRP 447 HZ3 -0.00 0.05 0.05 -0.04 7.13 7.19 2epsA16 TRP 447 HH2 -0.00 0.02 0.02 -0.04 7.19 7.18 2epsA16 VAL 448 H -1.70 -0.07 0.06 -0.55 8.24 5.97 2epsA16 VAL 448 HA -0.46 0.08 0.33 -0.75 4.13 3.32 2epsA16 VAL 448 HB -0.44 -0.05 0.08 -0.04 2.12 1.67 2epsA16 VAL 448 HG13 -1.41 0.01 0.04 -0.04 0.97 -0.43 2epsA16 VAL 448 HG23 -0.67 -0.00 -0.16 -0.04 0.95 0.08 2epsA16 SER 449 H -0.21 0.13 0.04 -0.55 8.46 7.88 2epsA16 SER 449 HA -0.12 0.19 0.84 -0.75 4.49 4.65 2epsA16 SER 449 HB2 -0.06 0.00 0.02 -0.04 3.95 3.88 2epsA16 SER 449 HB3 -0.06 0.07 -0.09 -0.04 3.93 3.81 2epsA16 GLY 450 H -0.12 0.25 -0.05 -0.55 8.43 7.96 2epsA16 GLY 450 HA2 -0.07 0.06 0.40 -0.51 4.01 3.89 2epsA16 GLY 450 HA3 -0.10 0.06 0.30 -0.51 4.01 3.77 2epsA16 PRO 451 HA -0.05 0.07 0.40 -0.51 4.44 4.35 2epsA16 PRO 451 HB2 -0.04 0.04 -0.07 -0.04 2.28 2.16 2epsA16 PRO 451 HB3 -0.04 0.04 0.06 -0.04 2.02 2.05 2epsA16 PRO 451 HG2 -0.04 0.01 -0.12 -0.04 2.03 1.83 2epsA16 PRO 451 HG3 -0.04 0.05 -0.02 -0.04 2.03 1.98 2epsA16 PRO 451 HD2 -0.05 0.12 0.15 -0.04 3.68 3.86 2epsA16 PRO 451 HD3 -0.05 0.13 0.09 -0.04 3.65 3.78 2epsA16 SER 452 H -0.04 0.12 0.14 -0.55 8.46 8.13 2epsA16 SER 452 HA -0.05 0.11 0.42 -0.75 4.49 4.22 2epsA16 SER 452 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.01 2epsA16 SER 452 HB3 -0.03 0.00 -0.00 -0.04 3.93 3.86 2epsA16 SER 453 H -0.03 0.17 -0.03 -0.55 8.46 8.02 2epsA16 SER 453 HA -0.03 0.09 0.43 -0.75 4.49 4.23 2epsA16 SER 453 HB2 -0.03 0.14 -0.11 -0.04 3.95 3.91 2epsA16 SER 453 HB3 -0.02 -0.01 -0.11 -0.04 3.93 3.74 2epsA16 GLY 454 H -0.02 0.11 0.00 -0.55 8.43 7.98 2epsA16 GLY 454 HA2 -0.02 0.11 0.20 -0.51 4.01 3.79 2epsA16 GLY 454 HA3 -0.02 0.06 0.18 -0.51 4.01 3.72