============================================================================= 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 2.940 -0.924 -14.253 -99.200 -91.000 PHE 22 1.000 1.190 -0.894 -5.335 -99.200 -91.000 HIS 27 0.900 1.298 -7.714 -7.583 -99.200 -91.000 HIS 31 0.900 -2.568 1.988 -2.727 -99.200 -91.000 HIS 36 0.900 -5.452 6.111 -3.029 -99.200 -91.000 HIS 42 0.900 -24.589 9.391 -10.681 -99.200 -91.000 TRP 47 1.040 -24.121 19.715 -21.059 -99.200 -91.000 TRP6 47 1.020 -22.047 20.152 -20.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2epsA1 GLY 401 HA2 0.00 -0.04 0.09 -0.51 4.01 3.55 2epsA1 GLY 401 HA3 0.00 0.00 0.18 -0.51 4.01 3.68 2epsA1 SER 402 H 0.00 0.10 0.06 -0.55 8.46 8.08 2epsA1 SER 402 HA 0.00 0.18 0.63 -0.75 4.49 4.55 2epsA1 SER 402 HB2 0.00 0.05 0.05 -0.04 3.95 4.02 2epsA1 SER 402 HB3 0.00 -0.11 0.16 -0.04 3.93 3.95 2epsA1 SER 403 H 0.00 0.06 0.08 -0.55 8.46 8.06 2epsA1 SER 403 HA 0.00 0.00 0.31 -0.75 4.49 4.05 2epsA1 SER 403 HB2 0.00 0.11 -0.40 -0.04 3.95 3.62 2epsA1 SER 403 HB3 0.00 0.01 0.19 -0.04 3.93 4.10 2epsA1 GLY 404 H 0.00 0.05 -0.37 -0.55 8.43 7.57 2epsA1 GLY 404 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 2epsA1 GLY 404 HA3 0.01 0.09 0.36 -0.51 4.01 3.95 2epsA1 SER 405 H 0.01 0.19 0.12 -0.55 8.46 8.23 2epsA1 SER 405 HA 0.01 0.04 0.34 -0.75 4.49 4.11 2epsA1 SER 405 HB2 0.01 -0.03 -0.12 -0.04 3.95 3.76 2epsA1 SER 405 HB3 0.00 0.17 0.17 -0.04 3.93 4.23 2epsA1 SER 406 H 0.01 0.15 -0.02 -0.55 8.46 8.05 2epsA1 SER 406 HA 0.01 0.13 0.69 -0.75 4.49 4.56 2epsA1 SER 406 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 2epsA1 SER 406 HB3 0.00 0.11 -0.20 -0.04 3.93 3.80 2epsA1 GLY 407 H 0.01 0.09 0.03 -0.55 8.43 8.01 2epsA1 GLY 407 HA2 0.01 0.26 0.89 -0.51 4.01 4.67 2epsA1 GLY 407 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2epsA1 SER 408 H 0.01 0.23 0.11 -0.55 8.46 8.27 2epsA1 SER 408 HA 0.00 0.18 0.90 -0.75 4.49 4.81 2epsA1 SER 408 HB2 -0.01 -0.04 -0.09 -0.04 3.95 3.77 2epsA1 SER 408 HB3 0.00 0.08 -0.11 -0.04 3.93 3.86 2epsA1 VAL 409 H -0.00 0.21 0.04 -0.55 8.24 7.94 2epsA1 VAL 409 HA -0.00 0.12 0.64 -0.75 4.13 4.13 2epsA1 VAL 409 HB -0.01 0.01 0.20 -0.04 2.12 2.28 2epsA1 VAL 409 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 2epsA1 VAL 409 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.88 2epsA1 GLY 410 H -0.01 0.31 -0.07 -0.55 8.43 8.11 2epsA1 GLY 410 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 2epsA1 GLY 410 HA3 -0.02 0.11 0.52 -0.51 4.01 4.12 2epsA1 LYS 411 H -0.02 0.15 -0.19 -0.55 8.42 7.81 2epsA1 LYS 411 HA -0.03 0.22 0.79 -0.75 4.32 4.54 2epsA1 LYS 411 HB2 -0.03 -0.01 -0.04 -0.04 1.87 1.75 2epsA1 LYS 411 HB3 0.02 0.04 -0.26 -0.04 1.79 1.55 2epsA1 LYS 411 HG2 -0.08 0.02 -0.33 -0.04 1.46 1.03 2epsA1 LYS 411 HG3 -0.02 0.00 -0.43 -0.04 1.46 0.97 2epsA1 LYS 411 HD2 -0.03 -0.17 -0.28 -0.04 1.69 1.17 2epsA1 LYS 411 HD3 -0.06 0.04 -0.13 -0.04 1.68 1.49 2epsA1 LYS 411 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.75 2epsA1 LYS 411 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.85 2epsA1 PRO 412 HA 0.07 0.08 0.44 -0.51 4.44 4.52 2epsA1 PRO 412 HB2 0.17 0.01 -0.00 -0.04 2.28 2.42 2epsA1 PRO 412 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2epsA1 PRO 412 HG2 -0.28 -0.06 0.17 -0.04 2.03 1.82 2epsA1 PRO 412 HG3 -0.09 0.05 0.12 -0.04 2.03 2.07 2epsA1 PRO 412 HD2 -0.13 0.15 0.43 -0.04 3.68 4.10 2epsA1 PRO 412 HD3 -0.05 0.28 0.07 -0.04 3.65 3.92 2epsA1 TYR 413 H 0.11 0.21 -0.00 -0.55 8.29 8.06 2epsA1 TYR 413 HA 0.05 0.04 0.35 -0.75 4.56 4.25 2epsA1 TYR 413 HB2 0.13 0.03 -0.05 -0.04 3.06 3.13 2epsA1 TYR 413 HB3 0.07 -0.04 -0.09 -0.04 2.98 2.88 2epsA1 TYR 413 HD2 0.03 -0.03 -0.41 -0.04 7.15 6.70 2epsA1 TYR 413 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 2epsA1 ILE 414 H 0.14 0.23 0.35 -0.55 8.25 8.42 2epsA1 ILE 414 HA 0.16 0.20 0.97 -0.75 4.18 4.76 2epsA1 ILE 414 HB 0.07 -0.10 0.16 -0.04 1.89 1.99 2epsA1 ILE 414 HG12 0.08 0.24 0.09 -0.04 1.49 1.87 2epsA1 ILE 414 HG13 0.05 -0.07 0.06 -0.04 1.21 1.20 2epsA1 ILE 414 HG23 0.07 0.00 -0.07 -0.04 0.93 0.89 2epsA1 ILE 414 HD13 0.07 0.03 -0.15 -0.04 0.88 0.79 2epsA1 CYS 415 H 0.19 0.36 -0.13 -0.55 8.50 8.37 2epsA1 CYS 415 HA 0.10 0.03 0.31 -0.75 4.58 4.27 2epsA1 CYS 415 HB2 0.25 0.10 0.04 -0.04 2.97 3.32 2epsA1 CYS 415 HB3 0.21 -0.37 0.18 -0.04 2.97 2.94 2epsA1 GLN 416 H 0.02 0.14 0.14 -0.55 8.47 8.22 2epsA1 GLN 416 HA 0.01 0.24 0.60 -0.75 4.36 4.46 2epsA1 GLN 416 HB2 -0.02 -0.03 0.09 -0.04 2.15 2.14 2epsA1 GLN 416 HB3 -0.01 0.04 0.18 -0.04 2.02 2.18 2epsA1 GLN 416 HG2 -0.00 0.02 0.05 -0.04 2.40 2.43 2epsA1 GLN 416 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.34 2epsA1 GLN 416 HE21 0.03 0.48 -0.10 -0.04 6.97 7.33 2epsA1 GLN 416 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.58 2epsA1 SER 417 H -0.00 -0.19 -0.62 -0.55 8.46 7.10 2epsA1 SER 417 HA -0.14 0.30 0.91 -0.75 4.49 4.80 2epsA1 SER 417 HB2 -0.59 -0.17 0.05 -0.04 3.95 3.21 2epsA1 SER 417 HB3 -1.28 0.08 -0.06 -0.04 3.93 2.63 2epsA1 CYS 418 H 0.14 -0.22 0.05 -0.55 8.50 7.92 2epsA1 CYS 418 HA 0.11 0.31 0.93 -0.75 4.58 5.18 2epsA1 CYS 418 HB2 0.17 0.07 0.01 -0.04 2.97 3.18 2epsA1 CYS 418 HB3 0.38 0.08 -0.03 -0.04 2.97 3.36 2epsA1 GLY 419 H 0.14 -0.22 0.17 -0.55 8.43 7.97 2epsA1 GLY 419 HA2 0.06 0.21 0.32 -0.51 4.01 4.09 2epsA1 GLY 419 HA3 0.06 0.23 0.89 -0.51 4.01 4.68 2epsA1 LYS 420 H 0.13 -0.18 0.13 -0.55 8.42 7.94 2epsA1 LYS 420 HA -0.02 0.13 0.34 -0.75 4.32 4.02 2epsA1 LYS 420 HB2 0.05 -0.13 0.13 -0.04 1.87 1.88 2epsA1 LYS 420 HB3 -0.03 0.04 0.13 -0.04 1.79 1.88 2epsA1 LYS 420 HG2 -0.07 0.07 0.07 -0.04 1.46 1.49 2epsA1 LYS 420 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2epsA1 LYS 420 HD2 -0.69 -0.04 0.02 -0.04 1.69 0.94 2epsA1 LYS 420 HD3 -0.28 0.04 0.05 -0.04 1.68 1.45 2epsA1 LYS 420 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 2epsA1 LYS 420 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 2epsA1 GLY 421 H -0.22 0.18 0.21 -0.55 8.43 8.06 2epsA1 GLY 421 HA2 0.18 0.29 0.85 -0.51 4.01 4.82 2epsA1 GLY 421 HA3 -0.01 0.09 0.27 -0.51 4.01 3.84 2epsA1 PHE 422 H 0.31 0.76 0.17 -0.55 8.34 9.02 2epsA1 PHE 422 HA 0.02 0.16 0.81 -0.75 4.62 4.86 2epsA1 PHE 422 HB2 0.14 0.09 0.00 -0.04 3.15 3.34 2epsA1 PHE 422 HB3 0.13 -0.21 0.14 -0.04 3.06 3.07 2epsA1 PHE 422 HD2 0.05 -0.02 -0.27 -0.04 7.28 6.99 2epsA1 PHE 422 HE2 -0.13 -0.03 -0.10 -0.04 7.38 7.07 2epsA1 PHE 422 HZ -0.31 0.00 -0.01 -0.04 7.32 6.96 2epsA1 SER 423 H 0.22 0.07 0.20 -0.55 8.46 8.40 2epsA1 SER 423 HA -0.10 0.23 0.91 -0.75 4.49 4.78 2epsA1 SER 423 HB2 0.09 -0.06 0.14 -0.04 3.95 4.07 2epsA1 SER 423 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 2epsA1 ARG 424 H 0.21 -0.05 0.16 -0.55 8.46 8.23 2epsA1 ARG 424 HA -0.10 0.35 0.95 -0.75 4.34 4.79 2epsA1 ARG 424 HB2 -0.53 -0.09 0.12 -0.04 1.90 1.36 2epsA1 ARG 424 HB3 -0.28 -0.06 0.12 -0.04 1.80 1.53 2epsA1 ARG 424 HG2 -0.10 0.15 -0.05 -0.04 1.67 1.62 2epsA1 ARG 424 HG3 -0.06 -0.01 -0.04 -0.04 1.67 1.52 2epsA1 ARG 424 HD2 -0.10 0.06 0.01 -0.04 3.22 3.15 2epsA1 ARG 424 HD3 -0.53 -0.06 0.03 -0.04 3.22 2.63 2epsA1 PRO 425 HA 0.25 0.14 0.41 -0.51 4.44 4.74 2epsA1 PRO 425 HB2 0.03 0.08 -0.01 -0.04 2.28 2.33 2epsA1 PRO 425 HB3 0.14 0.10 0.09 -0.04 2.02 2.32 2epsA1 PRO 425 HG2 0.03 -0.05 0.16 -0.04 2.03 2.13 2epsA1 PRO 425 HG3 0.12 0.14 0.11 -0.04 2.03 2.36 2epsA1 PRO 425 HD2 -0.01 0.08 0.27 -0.04 3.68 3.98 2epsA1 PRO 425 HD3 0.20 0.27 0.23 -0.04 3.65 4.31 2epsA1 ASP 426 H -0.02 0.19 0.01 -0.55 8.40 8.02 2epsA1 ASP 426 HA -0.01 0.13 0.42 -0.75 4.63 4.42 2epsA1 ASP 426 HB2 -0.09 -0.03 0.10 -0.04 2.71 2.65 2epsA1 ASP 426 HB3 0.00 0.07 -0.04 -0.04 2.70 2.69 2epsA1 HIS 427 H -0.06 0.02 -0.34 -0.55 8.41 7.47 2epsA1 HIS 427 HA 0.03 0.11 0.33 -0.75 4.63 4.35 2epsA1 HIS 427 HB2 0.14 -0.01 0.11 -0.04 3.26 3.47 2epsA1 HIS 427 HB3 0.31 0.07 -0.01 -0.04 3.20 3.53 2epsA1 HIS 427 HD2 0.05 0.03 -0.05 -0.04 6.97 6.96 2epsA1 HIS 427 HE1 0.04 0.06 0.02 -0.04 7.75 7.82 2epsA1 LEU 428 H -0.07 0.34 -0.25 -0.55 8.37 7.85 2epsA1 LEU 428 HA -2.05 0.04 0.33 -0.75 4.35 1.91 2epsA1 LEU 428 HB2 -0.35 0.02 -0.02 -0.04 1.64 1.25 2epsA1 LEU 428 HB3 -0.09 0.12 0.08 -0.04 1.64 1.71 2epsA1 LEU 428 HG -0.12 0.03 -0.42 -0.04 1.64 1.09 2epsA1 LEU 428 HD13 -0.06 -0.05 -0.09 -0.04 0.93 0.69 2epsA1 LEU 428 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 2epsA1 ASN 429 H -0.10 0.43 -0.26 -0.55 8.53 8.05 2epsA1 ASN 429 HA -0.05 0.00 0.33 -0.75 4.76 4.29 2epsA1 ASN 429 HB2 -0.02 0.12 0.18 -0.04 2.88 3.11 2epsA1 ASN 429 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.72 2epsA1 ASN 429 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.85 2epsA1 ASN 429 HD22 -0.06 -0.02 -0.02 -0.04 7.74 7.60 2epsA1 GLY 430 H -0.02 0.58 -0.13 -0.55 8.43 8.31 2epsA1 GLY 430 HA2 0.00 0.03 0.31 -0.51 4.01 3.84 2epsA1 GLY 430 HA3 0.02 0.09 0.28 -0.51 4.01 3.90 2epsA1 HIS 431 H -0.02 0.38 -0.39 -0.55 8.41 7.84 2epsA1 HIS 431 HA 0.01 0.06 0.48 -0.75 4.63 4.42 2epsA1 HIS 431 HB2 0.18 0.00 0.10 -0.04 3.26 3.50 2epsA1 HIS 431 HB3 -0.28 0.22 0.21 -0.04 3.20 3.30 2epsA1 HIS 431 HD2 0.13 0.01 -0.09 -0.04 6.97 6.98 2epsA1 HIS 431 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.71 2epsA1 ILE 432 H 0.01 0.58 -0.01 -0.55 8.25 8.28 2epsA1 ILE 432 HA 0.04 -0.02 0.56 -0.75 4.18 4.00 2epsA1 ILE 432 HB 0.01 0.13 0.07 -0.04 1.89 2.05 2epsA1 ILE 432 HG12 0.29 -0.13 0.01 -0.04 1.49 1.61 2epsA1 ILE 432 HG13 0.08 0.34 0.04 -0.04 1.21 1.64 2epsA1 ILE 432 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 2epsA1 ILE 432 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2epsA1 LYS 433 H -0.03 0.41 -0.40 -0.55 8.42 7.84 2epsA1 LYS 433 HA -0.01 0.14 0.86 -0.75 4.32 4.56 2epsA1 LYS 433 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 2epsA1 LYS 433 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2epsA1 LYS 433 HG2 -0.01 0.03 0.01 -0.04 1.46 1.46 2epsA1 LYS 433 HG3 -0.01 -0.00 0.15 -0.04 1.46 1.56 2epsA1 LYS 433 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2epsA1 LYS 433 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 2epsA1 LYS 433 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2epsA1 LYS 433 HE3 -0.00 0.02 0.02 -0.04 2.99 2.98 2epsA1 GLN 434 H -0.08 -0.00 -0.22 -0.55 8.47 7.63 2epsA1 GLN 434 HA -0.03 0.19 0.95 -0.75 4.36 4.72 2epsA1 GLN 434 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 2epsA1 GLN 434 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.05 2epsA1 GLN 434 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 2epsA1 GLN 434 HG3 -0.01 0.00 -0.08 -0.04 2.39 2.26 2epsA1 GLN 434 HE21 0.01 -0.04 0.01 -0.04 6.97 6.90 2epsA1 GLN 434 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2epsA1 VAL 435 H -0.21 0.29 0.23 -0.55 8.24 8.00 2epsA1 VAL 435 HA -0.13 0.22 0.95 -0.75 4.13 4.43 2epsA1 VAL 435 HB -0.78 0.02 0.15 -0.04 2.12 1.47 2epsA1 VAL 435 HG13 -0.21 -0.01 0.00 -0.04 0.97 0.71 2epsA1 VAL 435 HG23 -0.01 -0.05 -0.03 -0.04 0.95 0.83 2epsA1 HIS 436 H -0.26 0.09 0.19 -0.55 8.41 7.88 2epsA1 HIS 436 HA -0.06 0.15 0.64 -0.75 4.63 4.61 2epsA1 HIS 436 HB2 -0.12 0.09 0.25 -0.04 3.26 3.45 2epsA1 HIS 436 HB3 -0.05 0.01 0.07 -0.04 3.20 3.18 2epsA1 HIS 436 HD2 -0.16 -0.06 -0.03 -0.04 6.97 6.68 2epsA1 HIS 436 HE1 0.06 0.07 -0.17 -0.04 7.75 7.67 2epsA1 THR 437 H -0.03 -0.20 -0.40 -0.55 8.28 7.11 2epsA1 THR 437 HA 0.01 -0.02 0.36 -0.75 4.39 3.99 2epsA1 THR 437 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 2epsA1 THR 437 HG23 -0.03 -0.01 -0.44 -0.04 1.22 0.71 2epsA1 SER 438 H 0.01 0.18 0.24 -0.55 8.46 8.35 2epsA1 SER 438 HA 0.01 0.06 0.46 -0.75 4.49 4.27 2epsA1 SER 438 HB2 0.02 0.02 -0.09 -0.04 3.95 3.86 2epsA1 SER 438 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2epsA1 GLU 439 H 0.01 0.18 0.17 -0.55 8.60 8.41 2epsA1 GLU 439 HA 0.02 0.17 0.97 -0.75 4.29 4.69 2epsA1 GLU 439 HB2 0.02 0.02 0.02 -0.04 2.09 2.10 2epsA1 GLU 439 HB3 0.01 0.00 -0.01 -0.04 1.99 1.95 2epsA1 GLU 439 HG2 0.01 -0.03 0.15 -0.04 2.34 2.43 2epsA1 GLU 439 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 2epsA1 ARG 440 H 0.03 0.21 0.17 -0.55 8.46 8.32 2epsA1 ARG 440 HA 0.01 0.19 0.87 -0.75 4.34 4.66 2epsA1 ARG 440 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 2epsA1 ARG 440 HB3 0.02 0.07 0.05 -0.04 1.80 1.90 2epsA1 ARG 440 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 2epsA1 ARG 440 HG3 0.01 0.17 -0.28 -0.04 1.67 1.53 2epsA1 ARG 440 HD2 0.01 0.04 -0.38 -0.04 3.22 2.85 2epsA1 ARG 440 HD3 0.02 -0.14 -0.35 -0.04 3.22 2.71 2epsA1 PRO 441 HA -0.07 0.03 0.47 -0.51 4.44 4.37 2epsA1 PRO 441 HB2 -0.07 0.07 -0.02 -0.04 2.28 2.22 2epsA1 PRO 441 HB3 -0.06 0.01 0.10 -0.04 2.02 2.03 2epsA1 PRO 441 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2epsA1 PRO 441 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2epsA1 PRO 441 HD2 0.00 0.10 0.24 -0.04 3.68 3.99 2epsA1 PRO 441 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 2epsA1 HIS 442 H -0.42 0.16 0.23 -0.55 8.41 7.83 2epsA1 HIS 442 HA 0.00 0.18 0.91 -0.75 4.63 4.97 2epsA1 HIS 442 HB2 0.01 -0.10 0.14 -0.04 3.26 3.28 2epsA1 HIS 442 HB3 0.01 0.07 -0.02 -0.04 3.20 3.21 2epsA1 HIS 442 HD2 0.00 0.08 0.05 -0.04 6.97 7.06 2epsA1 HIS 442 HE1 0.00 -0.03 0.00 -0.04 7.75 7.69 2epsA1 LYS 443 H 0.14 0.09 0.14 -0.55 8.42 8.23 2epsA1 LYS 443 HA -0.00 0.11 0.37 -0.75 4.32 4.04 2epsA1 LYS 443 HB2 0.09 -0.05 0.10 -0.04 1.87 1.97 2epsA1 LYS 443 HB3 0.04 0.07 0.11 -0.04 1.79 1.97 2epsA1 LYS 443 HG2 0.03 -0.03 0.07 -0.04 1.46 1.49 2epsA1 LYS 443 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 2epsA1 LYS 443 HD2 -0.11 0.27 0.12 -0.04 1.69 1.93 2epsA1 LYS 443 HD3 -0.06 -0.08 0.10 -0.04 1.68 1.59 2epsA1 LYS 443 HE2 -0.14 -0.04 0.05 -0.04 2.99 2.81 2epsA1 LYS 443 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2epsA1 CYS 444 H -0.01 0.20 0.09 -0.55 8.50 8.24 2epsA1 CYS 444 HA 0.02 0.18 0.52 -0.75 4.58 4.55 2epsA1 CYS 444 HB2 -0.02 -0.02 0.09 -0.04 2.97 2.98 2epsA1 CYS 444 HB3 -0.00 0.04 0.17 -0.04 2.97 3.14 2epsA1 GLN 445 H 0.14 0.38 -0.91 -0.55 8.47 7.54 2epsA1 GLN 445 HA 0.07 -0.01 0.19 -0.75 4.36 3.86 2epsA1 GLN 445 HB2 0.04 0.22 0.07 -0.04 2.15 2.44 2epsA1 GLN 445 HB3 0.04 -0.04 0.16 -0.04 2.02 2.14 2epsA1 GLN 445 HG2 0.05 -0.01 -0.05 -0.04 2.40 2.35 2epsA1 GLN 445 HG3 0.11 0.02 -0.04 -0.04 2.39 2.43 2epsA1 GLN 445 HE21 0.26 0.16 0.02 -0.04 6.97 7.36 2epsA1 GLN 445 HE22 0.06 -0.00 -0.04 -0.04 7.69 7.67 2epsA1 VAL 446 H 0.07 0.06 -0.36 -0.55 8.24 7.46 2epsA1 VAL 446 HA 0.10 0.04 0.34 -0.75 4.13 3.85 2epsA1 VAL 446 HB 0.05 0.25 -0.07 -0.04 2.12 2.31 2epsA1 VAL 446 HG13 0.01 0.04 -0.46 -0.04 0.97 0.51 2epsA1 VAL 446 HG23 0.08 -0.04 -0.05 -0.04 0.95 0.90 2epsA1 TRP 447 H 0.26 0.17 0.06 -0.55 7.97 7.91 2epsA1 TRP 447 HA 0.01 0.05 0.38 -0.75 4.62 4.30 2epsA1 TRP 447 HB2 0.00 0.02 0.09 -0.04 3.23 3.30 2epsA1 TRP 447 HB3 0.00 -0.01 0.16 -0.04 3.23 3.35 2epsA1 TRP 447 HD1 0.00 0.02 -0.04 -0.04 7.22 7.15 2epsA1 TRP 447 HE1 0.00 0.07 -0.15 -0.04 10.20 10.08 2epsA1 TRP 447 HE3 0.00 -0.01 0.02 -0.04 7.59 7.57 2epsA1 TRP 447 HZ2 0.00 -0.06 -0.15 -0.04 7.44 7.19 2epsA1 TRP 447 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 2epsA1 TRP 447 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.12 2epsA1 VAL 448 H 0.07 0.14 -0.05 -0.55 8.24 7.86 2epsA1 VAL 448 HA -0.50 0.14 0.87 -0.75 4.13 3.89 2epsA1 VAL 448 HB -0.73 -0.01 -0.18 -0.04 2.12 1.16 2epsA1 VAL 448 HG13 0.14 0.02 -0.04 -0.04 0.97 1.04 2epsA1 VAL 448 HG23 -0.16 -0.00 -0.38 -0.04 0.95 0.37 2epsA1 SER 449 H -0.18 0.02 0.08 -0.55 8.46 7.84 2epsA1 SER 449 HA -0.04 0.24 0.88 -0.75 4.49 4.82 2epsA1 SER 449 HB2 -0.05 0.01 -0.08 -0.04 3.95 3.79 2epsA1 SER 449 HB3 -0.08 -0.07 0.07 -0.04 3.93 3.81 2epsA1 GLY 450 H -0.11 -0.12 0.08 -0.55 8.43 7.74 2epsA1 GLY 450 HA2 -0.04 0.09 0.34 -0.51 4.01 3.89 2epsA1 GLY 450 HA3 -0.06 0.01 0.39 -0.51 4.01 3.84 2epsA1 PRO 451 HA -0.01 0.12 0.45 -0.51 4.44 4.49 2epsA1 PRO 451 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 2epsA1 PRO 451 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2epsA1 PRO 451 HG2 -0.02 0.04 0.13 -0.04 2.03 2.14 2epsA1 PRO 451 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2epsA1 PRO 451 HD2 -0.04 0.09 0.25 -0.04 3.68 3.94 2epsA1 PRO 451 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 2epsA1 SER 452 H -0.03 0.20 -0.03 -0.55 8.46 8.05 2epsA1 SER 452 HA 0.01 0.12 0.31 -0.75 4.49 4.18 2epsA1 SER 452 HB2 0.01 -0.07 -0.23 -0.04 3.95 3.62 2epsA1 SER 452 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 2epsA1 SER 453 H 0.06 0.31 0.14 -0.55 8.46 8.42 2epsA1 SER 453 HA 0.01 0.10 0.40 -0.75 4.49 4.24 2epsA1 SER 453 HB2 -0.16 0.17 -0.06 -0.04 3.95 3.86 2epsA1 SER 453 HB3 -0.22 -0.04 -0.18 -0.04 3.93 3.45 2epsA1 GLY 454 H 0.11 0.19 0.04 -0.55 8.43 8.23 2epsA1 GLY 454 HA2 0.37 0.07 0.15 -0.51 4.01 4.09 2epsA1 GLY 454 HA3 0.19 0.23 0.62 -0.51 4.01 4.55