============================================================================= 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 30.619 13.842 -9.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stsM1 CYS 2 HA 0.04 -0.06 0.20 -0.75 4.58 4.01 1stsM1 CYS 2 HB2 0.01 0.03 0.01 -0.04 2.97 2.99 1stsM1 CYS 2 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 1stsM1 HIS 3 H 0.09 0.26 0.22 -0.55 8.41 8.43 1stsM1 HIS 3 HA 0.00 0.20 0.77 -0.75 4.63 4.85 1stsM1 HIS 3 HB2 0.00 0.06 -0.11 -0.04 3.26 3.17 1stsM1 HIS 3 HB3 0.00 -0.06 0.09 -0.04 3.20 3.19 1stsM1 HIS 3 HD2 0.00 0.06 0.05 -0.04 6.97 7.04 1stsM1 HIS 3 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 1stsM1 PRO 4 HA -0.03 0.20 0.66 -0.51 4.44 4.77 1stsM1 PRO 4 HB2 -0.06 0.03 0.05 -0.04 2.28 2.26 1stsM1 PRO 4 HB3 -0.09 0.03 0.04 -0.04 2.02 1.96 1stsM1 PRO 4 HG2 -0.24 0.02 -0.04 -0.04 2.03 1.73 1stsM1 PRO 4 HG3 -0.20 0.04 0.02 -0.04 2.03 1.85 1stsM1 PRO 4 HD2 -1.33 0.10 0.22 -0.04 3.68 2.63 1stsM1 PRO 4 HD3 -0.31 0.18 0.02 -0.04 3.65 3.50 1stsM1 GLN 5 H 0.46 0.07 -0.15 -0.55 8.47 8.31 1stsM1 GLN 5 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1stsM1 GLN 5 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 1stsM1 GLN 5 HA 0.09 0.08 0.53 -0.75 4.36 4.31 1stsM1 GLN 5 HB2 0.19 -0.01 0.11 -0.04 2.15 2.39 1stsM1 GLN 5 HB3 0.12 -0.01 0.08 -0.04 2.02 2.17 1stsM1 GLN 5 HG2 0.04 0.02 -0.23 -0.04 2.40 2.19 1stsM1 GLN 5 HG3 0.05 0.00 0.06 -0.04 2.39 2.47 1stsM1 ASN 6 H 0.10 0.23 -0.14 -0.55 8.53 8.17 1stsM1 ASN 6 HD21 0.01 0.01 -0.08 -0.04 7.03 6.92 1stsM1 ASN 6 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.59 1stsM1 ASN 6 HA 0.03 0.16 0.72 -0.75 4.76 4.92 1stsM1 ASN 6 HB2 0.03 -0.03 -0.03 -0.04 2.88 2.81 1stsM1 ASN 6 HB3 0.02 0.05 0.02 -0.04 2.79 2.84 1stsM1 THR 7 H 0.02 0.12 0.02 -0.55 8.28 7.89 1stsM1 THR 7 HA 0.02 0.21 0.42 -0.75 4.39 4.29 1stsM1 THR 7 HB 0.01 0.03 0.04 -0.04 4.32 4.35 1stsM1 THR 7 HG23 0.01 0.00 0.05 -0.04 1.22 1.24