============================================================================= 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 30.498 14.064 -9.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1strM1 CYS 1 H 0.02 0.00 0.04 -0.55 8.50 8.01 1strM1 CYS 1 HA 0.03 -0.12 0.22 -0.75 4.58 3.96 1strM1 CYS 1 HB2 0.00 -0.03 0.06 -0.04 2.97 2.96 1strM1 CYS 1 HB3 -0.01 -0.00 0.06 -0.04 2.97 2.98 1strM1 HIS 2 H 0.09 0.07 0.11 -0.55 8.41 8.14 1strM1 HIS 2 HA 0.00 0.14 0.47 -0.75 4.63 4.48 1strM1 HIS 2 HB2 0.00 0.01 0.14 -0.04 3.26 3.36 1strM1 HIS 2 HB3 0.00 -0.04 0.11 -0.04 3.20 3.23 1strM1 HIS 2 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1strM1 HIS 2 HE1 0.00 0.04 0.00 -0.04 7.75 7.74 1strM1 PRO 3 HA -0.04 0.17 0.34 -0.51 4.44 4.40 1strM1 PRO 3 HB2 -0.07 0.03 0.06 -0.04 2.28 2.26 1strM1 PRO 3 HB3 -0.11 0.05 0.10 -0.04 2.02 2.02 1strM1 PRO 3 HG2 -0.28 0.01 0.01 -0.04 2.03 1.73 1strM1 PRO 3 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1strM1 PRO 3 HD2 -1.35 0.02 0.25 -0.04 3.68 2.56 1strM1 PRO 3 HD3 -0.32 0.25 0.24 -0.04 3.65 3.77 1strM1 GLN 4 H 0.43 0.01 -0.42 -0.55 8.47 7.95 1strM1 GLN 4 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1strM1 GLN 4 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1strM1 GLN 4 HA 0.09 0.08 0.47 -0.75 4.36 4.24 1strM1 GLN 4 HB2 0.21 -0.03 0.08 -0.04 2.15 2.36 1strM1 GLN 4 HB3 0.14 -0.02 0.08 -0.04 2.02 2.17 1strM1 GLN 4 HG2 0.04 0.02 -0.19 -0.04 2.40 2.23 1strM1 GLN 4 HG3 0.05 0.01 0.05 -0.04 2.39 2.46 1strM1 ASN 5 H 0.10 0.27 -0.08 -0.55 8.53 8.28 1strM1 ASN 5 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 1strM1 ASN 5 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.59 1strM1 ASN 5 HA 0.03 0.20 0.80 -0.75 4.76 5.04 1strM1 ASN 5 HB2 0.03 -0.04 -0.01 -0.04 2.88 2.82 1strM1 ASN 5 HB3 0.02 0.05 0.05 -0.04 2.79 2.87 1strM1 THR 6 H 0.02 0.13 0.03 -0.55 8.28 7.90 1strM1 THR 6 HA 0.01 0.24 0.56 -0.75 4.39 4.45 1strM1 THR 6 HB 0.01 0.03 0.01 -0.04 4.32 4.33 1strM1 THR 6 HG23 0.01 -0.00 0.05 -0.04 1.22 1.23