============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 7 0.900 89.575 31.404 54.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b7fK1 ALA 402 HA 0.00 -0.05 0.19 -0.75 4.34 3.72 2b7fK1 ALA 402 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 2b7fK1 PRO 403 HA 0.00 0.07 0.80 -0.51 4.44 4.80 2b7fK1 PRO 403 HB2 0.00 0.08 -0.04 -0.04 2.28 2.28 2b7fK1 PRO 403 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 2b7fK1 PRO 403 HG2 0.00 0.02 0.04 -0.04 2.03 2.04 2b7fK1 PRO 403 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2b7fK1 PRO 403 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 2b7fK1 PRO 403 HD3 0.00 0.08 0.09 -0.04 3.65 3.78 2b7fK1 GLN 404 H 0.00 0.08 0.14 -0.55 8.47 8.15 2b7fK1 GLN 404 HA 0.00 0.17 0.75 -0.75 4.36 4.52 2b7fK1 GLN 404 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 2b7fK1 GLN 404 HB3 0.00 -0.03 -0.07 -0.04 2.02 1.88 2b7fK1 GLN 404 HG2 0.00 0.00 0.02 -0.04 2.40 2.38 2b7fK1 GLN 404 HG3 0.00 0.10 -0.05 -0.04 2.39 2.40 2b7fK1 GLN 404 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 2b7fK1 GLN 404 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 2b7fK1 VAL 405 H 0.00 0.24 0.06 -0.55 8.24 8.00 2b7fK1 VAL 405 HA 0.00 0.21 0.55 -0.75 4.13 4.14 2b7fK1 VAL 405 HB 0.00 0.00 0.01 -0.04 2.12 2.10 2b7fK1 VAL 405 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 2b7fK1 VAL 405 HG23 0.00 0.01 -0.24 -0.04 0.95 0.68 2b7fK1 VAL 407 HA 0.02 -0.06 0.34 -0.75 4.13 3.67 2b7fK1 VAL 407 HB 0.02 -0.04 0.06 -0.04 2.12 2.13 2b7fK1 VAL 407 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.79 2b7fK1 VAL 407 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.86 2b7fK1 MET 408 H 0.03 0.15 0.16 -0.55 8.47 8.26 2b7fK1 MET 408 HA 0.05 0.16 1.04 -0.75 4.52 5.03 2b7fK1 MET 408 HB2 0.02 0.07 0.02 -0.04 2.15 2.22 2b7fK1 MET 408 HB3 0.03 -0.04 0.05 -0.04 2.03 2.04 2b7fK1 MET 408 HG2 0.02 -0.00 -0.44 -0.04 2.63 2.17 2b7fK1 MET 408 HG3 0.01 -0.00 -0.02 -0.04 2.56 2.51 2b7fK1 MET 408 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.04 2b7fK1 HIS 409 H 0.14 0.08 0.11 -0.55 8.41 8.20 2b7fK1 HIS 409 HA 0.00 0.12 0.53 -0.75 4.63 4.52 2b7fK1 HIS 409 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 2b7fK1 HIS 409 HB3 0.00 0.03 0.11 -0.04 3.20 3.30 2b7fK1 HIS 409 HD2 0.00 0.02 -0.07 -0.04 6.97 6.87 2b7fK1 HIS 409 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2b7fK1 PRO 410 HA -0.17 0.04 0.03 -0.51 4.44 3.83 2b7fK1 PRO 410 HB2 -0.01 0.08 0.14 -0.04 2.28 2.45 2b7fK1 PRO 410 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2b7fK1 PRO 410 HG2 0.04 0.03 -0.02 -0.04 2.03 2.04 2b7fK1 PRO 410 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2b7fK1 PRO 410 HD2 0.22 0.06 0.03 -0.04 3.68 3.95 2b7fK1 PRO 410 HD3 -0.00 0.09 0.15 -0.04 3.65 3.85