============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 6 0.900 -3.746 -18.892 4.724 -99.200 -91.000 HIS 7 0.900 -2.638 -15.242 3.634 -99.200 -91.000 PHE 10 1.000 -0.824 -3.691 3.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bn5B1 ARG 405 HA -0.01 -0.04 0.17 -0.75 4.34 3.71 2bn5B1 ARG 405 HB2 -0.00 -0.05 -0.03 -0.04 1.90 1.77 2bn5B1 ARG 405 HB3 -0.01 0.06 -0.10 -0.04 1.80 1.72 2bn5B1 ARG 405 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2bn5B1 ARG 405 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.60 2bn5B1 ARG 405 HD2 -0.00 0.05 0.01 -0.04 3.22 3.23 2bn5B1 ARG 405 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.19 2bn5B1 PRO 406 HA -0.03 0.09 0.43 -0.51 4.44 4.42 2bn5B1 PRO 406 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.23 2bn5B1 PRO 406 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 2bn5B1 PRO 406 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2bn5B1 PRO 406 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 2bn5B1 PRO 406 HD2 -0.01 0.07 0.14 -0.04 3.68 3.84 2bn5B1 PRO 406 HD3 -0.01 0.10 0.12 -0.04 3.65 3.82 2bn5B1 PRO 407 HA -0.01 0.06 0.30 -0.51 4.44 4.27 2bn5B1 PRO 407 HB2 -0.11 -0.03 0.12 -0.04 2.28 2.21 2bn5B1 PRO 407 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.93 2bn5B1 PRO 407 HG2 -0.14 -0.03 0.10 -0.04 2.03 1.91 2bn5B1 PRO 407 HG3 -0.06 0.08 0.11 -0.04 2.03 2.12 2bn5B1 PRO 407 HD2 -0.06 0.01 0.20 -0.04 3.68 3.78 2bn5B1 PRO 407 HD3 -0.04 0.45 0.39 -0.04 3.65 4.41 2bn5B1 PRO 408 HA -0.00 0.08 0.44 -0.51 4.44 4.45 2bn5B1 PRO 408 HB2 0.01 0.00 -0.00 -0.04 2.28 2.24 2bn5B1 PRO 408 HB3 0.00 0.04 0.12 -0.04 2.02 2.13 2bn5B1 PRO 408 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 2bn5B1 PRO 408 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2bn5B1 PRO 408 HD2 0.00 0.02 0.15 -0.04 3.68 3.82 2bn5B1 PRO 408 HD3 -0.00 0.37 0.20 -0.04 3.65 4.18 2bn5B1 ALA 409 H 0.02 0.15 -0.11 -0.55 8.40 7.92 2bn5B1 ALA 409 HA 0.04 0.13 0.74 -0.75 4.34 4.49 2bn5B1 ALA 409 HB3 0.02 -0.00 0.01 -0.04 1.41 1.40 2bn5B1 HIS 410 H 0.11 0.14 -0.05 -0.55 8.41 8.07 2bn5B1 HIS 410 HA -0.12 0.05 0.36 -0.75 4.63 4.16 2bn5B1 HIS 410 HB2 -0.05 0.03 0.10 -0.04 3.26 3.31 2bn5B1 HIS 410 HB3 -0.00 0.14 0.07 -0.04 3.20 3.37 2bn5B1 HIS 410 HD2 0.03 0.04 0.05 -0.04 6.97 7.05 2bn5B1 HIS 410 HE1 -0.21 0.02 0.03 -0.04 7.75 7.55 2bn5B1 HIS 411 H -0.96 0.06 0.15 -0.55 8.41 7.12 2bn5B1 HIS 411 HA -0.06 0.23 0.67 -0.75 4.63 4.72 2bn5B1 HIS 411 HB2 -0.10 -0.11 0.12 -0.04 3.26 3.13 2bn5B1 HIS 411 HB3 -0.15 0.09 0.09 -0.04 3.20 3.19 2bn5B1 HIS 411 HD2 -0.17 0.05 0.04 -0.04 6.97 6.84 2bn5B1 HIS 411 HE1 -0.05 0.03 0.02 -0.04 7.75 7.71 2bn5B1 ASN 412 H 0.05 0.15 0.03 -0.55 8.53 8.22 2bn5B1 ASN 412 HA 0.07 0.26 0.77 -0.75 4.76 5.10 2bn5B1 ASN 412 HB2 0.03 -0.01 -0.00 -0.04 2.88 2.85 2bn5B1 ASN 412 HB3 0.04 0.02 0.13 -0.04 2.79 2.94 2bn5B1 ASN 412 HD21 0.04 -0.02 0.00 -0.04 7.03 7.02 2bn5B1 ASN 412 HD22 0.04 0.02 -0.06 -0.04 7.74 7.70 2bn5B1 MET 413 H -0.25 0.09 -0.45 -0.55 8.47 7.31 2bn5B1 MET 413 HA -0.34 0.04 0.35 -0.75 4.52 3.80 2bn5B1 MET 413 HB2 -0.00 0.15 -0.35 -0.04 2.15 1.90 2bn5B1 MET 413 HB3 0.01 0.04 0.10 -0.04 2.03 2.15 2bn5B1 MET 413 HG2 -0.01 0.02 -0.02 -0.04 2.63 2.57 2bn5B1 MET 413 HG3 -0.11 -0.01 0.02 -0.04 2.56 2.43 2bn5B1 MET 413 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.14 2bn5B1 PHE 414 H 0.12 0.55 0.37 -0.55 8.34 8.83 2bn5B1 PHE 414 HA -0.06 0.12 0.65 -0.75 4.62 4.58 2bn5B1 PHE 414 HB2 -0.04 -0.06 0.16 -0.04 3.15 3.17 2bn5B1 PHE 414 HB3 -0.03 0.01 0.25 -0.04 3.06 3.25 2bn5B1 PHE 414 HD2 -0.03 -0.02 0.07 -0.04 7.28 7.25 2bn5B1 PHE 414 HE2 -0.02 -0.03 0.02 -0.04 7.38 7.31 2bn5B1 PHE 414 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 2bn5B1 SER 415 H -0.10 0.25 -0.71 -0.55 8.46 7.35 2bn5B1 SER 415 HA -0.05 0.06 0.25 -0.75 4.49 3.99 2bn5B1 SER 415 HB2 -0.08 0.08 0.01 -0.04 3.95 3.92 2bn5B1 SER 415 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.94 2bn5B1 VAL 416 H -0.07 0.05 0.01 -0.55 8.24 7.68 2bn5B1 VAL 416 HA -0.16 0.28 0.87 -0.75 4.13 4.36 2bn5B1 VAL 416 HB -0.05 -0.05 0.17 -0.04 2.12 2.15 2bn5B1 VAL 416 HG13 -0.06 0.01 0.02 -0.04 0.97 0.90 2bn5B1 VAL 416 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.75 2bn5B1 PRO 417 HA -0.05 0.03 0.38 -0.51 4.44 4.29 2bn5B1 PRO 417 HB2 -0.07 0.15 -0.06 -0.04 2.28 2.26 2bn5B1 PRO 417 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.90 2bn5B1 PRO 417 HG2 -0.15 0.05 -0.07 -0.04 2.03 1.82 2bn5B1 PRO 417 HG3 -0.14 -0.00 -0.05 -0.04 2.03 1.80 2bn5B1 PRO 417 HD2 -0.26 0.38 -0.34 -0.04 3.68 3.42 2bn5B1 PRO 417 HD3 -0.15 -0.12 -0.46 -0.04 3.65 2.88 2bn5B1 PRO 418 HA -0.03 0.08 0.39 -0.51 4.44 4.37 2bn5B1 PRO 418 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.28 2bn5B1 PRO 418 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2bn5B1 PRO 418 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2bn5B1 PRO 418 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 2bn5B1 PRO 418 HD2 -0.03 0.02 0.21 -0.04 3.68 3.84 2bn5B1 PRO 418 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 2bn5B1 PRO 419 HA -0.03 0.07 0.43 -0.51 4.44 4.39 2bn5B1 PRO 419 HB2 -0.02 0.12 -0.07 -0.04 2.28 2.28 2bn5B1 PRO 419 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 2bn5B1 PRO 419 HG2 -0.02 0.04 0.10 -0.04 2.03 2.11 2bn5B1 PRO 419 HG3 -0.02 -0.00 0.07 -0.04 2.03 2.04 2bn5B1 PRO 419 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 2bn5B1 PRO 419 HD3 -0.03 0.17 0.18 -0.04 3.65 3.93 2bn5B1 PRO 420 HA -0.01 0.11 0.49 -0.51 4.44 4.52 2bn5B1 PRO 420 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.26 2bn5B1 PRO 420 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2bn5B1 PRO 420 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 2bn5B1 PRO 420 HG3 -0.02 0.11 0.09 -0.04 2.03 2.17 2bn5B1 PRO 420 HD2 -0.01 -0.02 0.19 -0.04 3.68 3.80 2bn5B1 PRO 420 HD3 -0.03 0.22 0.25 -0.04 3.65 4.05 2bn5B1 ILE 421 H -0.01 0.04 0.07 -0.55 8.25 7.80 2bn5B1 ILE 421 HA -0.00 0.23 0.67 -0.75 4.18 4.33 2bn5B1 ILE 421 HB -0.00 -0.04 0.17 -0.04 1.89 1.99 2bn5B1 ILE 421 HG12 -0.00 0.13 -0.20 -0.04 1.49 1.38 2bn5B1 ILE 421 HG13 0.00 -0.31 0.12 -0.04 1.21 0.98 2bn5B1 ILE 421 HG23 -0.00 0.02 0.01 -0.04 0.93 0.93 2bn5B1 ILE 421 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 2bn5B1 LEU 422 H -0.00 -0.01 0.12 -0.55 8.37 7.93 2bn5B1 LEU 422 HA -0.00 0.07 0.29 -0.75 4.35 3.96 2bn5B1 LEU 422 HB2 -0.00 -0.00 0.17 -0.04 1.64 1.76 2bn5B1 LEU 422 HB3 -0.00 0.31 -0.02 -0.04 1.64 1.88 2bn5B1 LEU 422 HG -0.00 -0.02 -0.14 -0.04 1.64 1.44 2bn5B1 LEU 422 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.86 2bn5B1 LEU 422 HD23 -0.00 0.04 -0.28 -0.04 0.89 0.61 2bn5B1 GLY 423 H 0.00 -0.05 0.15 -0.55 8.43 7.98 2bn5B1 GLY 423 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 2bn5B1 GLY 423 HA3 0.00 0.24 0.74 -0.51 4.01 4.48 2bn5B1 ARG 424 H 0.00 -0.08 0.03 -0.55 8.46 7.87 2bn5B1 ARG 424 HA 0.00 -0.05 0.36 -0.75 4.34 3.90 2bn5B1 ARG 424 HB2 0.00 0.24 0.13 -0.04 1.90 2.23 2bn5B1 ARG 424 HB3 0.00 0.00 0.01 -0.04 1.80 1.77 2bn5B1 ARG 424 HG2 0.00 0.00 -0.10 -0.04 1.67 1.53 2bn5B1 ARG 424 HG3 0.00 -0.17 -0.61 -0.04 1.67 0.84 2bn5B1 ARG 424 HD2 0.00 0.00 -0.08 -0.04 3.22 3.10 2bn5B1 ARG 424 HD3 0.00 -0.00 -0.10 -0.04 3.22 3.08 2bn5B1 GLY 425 H 0.00 0.10 0.01 -0.55 8.43 8.00 2bn5B1 GLY 425 HA2 0.00 0.14 0.18 -0.51 4.01 3.82 2bn5B1 GLY 425 HA3 0.00 0.13 0.19 -0.51 4.01 3.83