============================================================================= 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 2 0.900 22.392 3.369 16.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1strP1 CYS 1 H 0.02 0.00 -0.01 -0.55 8.50 7.97 1strP1 CYS 1 HA 0.02 -0.05 0.23 -0.75 4.58 4.03 1strP1 CYS 1 HB2 -0.02 0.00 -0.10 -0.04 2.97 2.81 1strP1 CYS 1 HB3 -0.00 -0.03 0.03 -0.04 2.97 2.93 1strP1 HIS 2 H 0.05 0.51 0.18 -0.55 8.41 8.60 1strP1 HIS 2 HA 0.00 0.16 0.47 -0.75 4.63 4.51 1strP1 HIS 2 HB2 0.00 0.07 0.08 -0.04 3.26 3.37 1strP1 HIS 2 HB3 0.00 -0.02 0.10 -0.04 3.20 3.24 1strP1 HIS 2 HD2 0.00 0.04 0.08 -0.04 6.97 7.04 1strP1 HIS 2 HE1 0.00 0.03 0.03 -0.04 7.75 7.77 1strP1 PRO 3 HA -0.06 0.17 0.46 -0.51 4.44 4.51 1strP1 PRO 3 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.15 1strP1 PRO 3 HB3 -0.07 0.04 0.07 -0.04 2.02 2.02 1strP1 PRO 3 HG2 -0.19 0.04 0.05 -0.04 2.03 1.88 1strP1 PRO 3 HG3 -0.16 0.05 0.02 -0.04 2.03 1.90 1strP1 PRO 3 HD2 -1.30 0.07 0.17 -0.04 3.68 2.59 1strP1 PRO 3 HD3 -0.57 0.14 0.12 -0.04 3.65 3.30 1strP1 GLN 4 H 0.41 0.01 -0.33 -0.55 8.47 8.02 1strP1 GLN 4 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1strP1 GLN 4 HE22 -0.01 0.00 -0.05 -0.04 7.69 7.60 1strP1 GLN 4 HA 0.09 0.04 0.28 -0.75 4.36 4.01 1strP1 GLN 4 HB2 0.21 -0.04 0.07 -0.04 2.15 2.35 1strP1 GLN 4 HB3 0.14 0.01 -0.01 -0.04 2.02 2.12 1strP1 GLN 4 HG2 0.03 0.01 -0.18 -0.04 2.40 2.22 1strP1 GLN 4 HG3 0.05 -0.00 0.05 -0.04 2.39 2.45 1strP1 ASN 5 H 0.09 0.37 -0.20 -0.55 8.53 8.25 1strP1 ASN 5 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.92 1strP1 ASN 5 HD22 0.01 -0.07 -0.17 -0.04 7.74 7.47 1strP1 ASN 5 HA 0.03 0.14 0.81 -0.75 4.76 4.98 1strP1 ASN 5 HB2 0.03 -0.06 -0.00 -0.04 2.88 2.81 1strP1 ASN 5 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.73 1strP1 THR 6 H 0.02 0.12 0.03 -0.55 8.28 7.90 1strP1 THR 6 HA 0.01 0.07 0.15 -0.75 4.39 3.86 1strP1 THR 6 HB 0.01 -0.01 -0.03 -0.04 4.32 4.25 1strP1 THR 6 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03