============================================================================= 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 30.961 14.081 -9.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sleM1 CYS 1 H 0.02 0.00 0.02 -0.55 8.50 7.99 1sleM1 CYS 1 HA 0.03 -0.13 0.23 -0.75 4.58 3.96 1sleM1 CYS 1 HB2 0.01 -0.04 0.07 -0.04 2.97 2.97 1sleM1 CYS 1 HB3 0.00 0.02 0.09 -0.04 2.97 3.04 1sleM1 HIS 2 H 0.11 0.07 0.12 -0.55 8.41 8.16 1sleM1 HIS 2 HA 0.00 0.16 0.49 -0.75 4.63 4.53 1sleM1 HIS 2 HB2 0.00 0.01 0.13 -0.04 3.26 3.37 1sleM1 HIS 2 HB3 0.00 -0.05 0.15 -0.04 3.20 3.26 1sleM1 HIS 2 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 1sleM1 HIS 2 HE1 0.00 0.05 -0.02 -0.04 7.75 7.74 1sleM1 PRO 3 HA -0.01 0.19 0.49 -0.51 4.44 4.60 1sleM1 PRO 3 HB2 -0.05 0.03 0.06 -0.04 2.28 2.28 1sleM1 PRO 3 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 1sleM1 PRO 3 HG2 -0.35 -0.01 0.05 -0.04 2.03 1.68 1sleM1 PRO 3 HG3 -0.20 0.04 0.08 -0.04 2.03 1.90 1sleM1 PRO 3 HD2 -0.81 0.02 0.27 -0.04 3.68 3.12 1sleM1 PRO 3 HD3 -0.21 0.25 0.21 -0.04 3.65 3.85 1sleM1 GLN 4 H 0.63 -0.02 -0.37 -0.55 8.47 8.17 1sleM1 GLN 4 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1sleM1 GLN 4 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 1sleM1 GLN 4 HA 0.08 0.18 0.89 -0.75 4.36 4.76 1sleM1 GLN 4 HB2 0.17 -0.04 0.03 -0.04 2.15 2.27 1sleM1 GLN 4 HB3 0.06 -0.04 0.01 -0.04 2.02 2.01 1sleM1 GLN 4 HG2 0.02 0.01 -0.02 -0.04 2.40 2.37 1sleM1 GLN 4 HG3 0.04 0.02 0.08 -0.04 2.39 2.49 1sleM1 GLY 5 H 0.13 0.25 -0.17 -0.55 8.43 8.09 1sleM1 GLY 5 HA2 0.03 0.07 0.51 -0.51 4.01 4.11 1sleM1 GLY 5 HA3 0.04 -0.06 0.32 -0.51 4.01 3.80 1sleM1 PRO 6 HA 0.01 0.11 0.42 -0.51 4.44 4.48 1sleM1 PRO 6 HB2 0.01 0.10 0.02 -0.04 2.28 2.37 1sleM1 PRO 6 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1sleM1 PRO 6 HG2 0.01 0.02 -0.15 -0.04 2.03 1.87 1sleM1 PRO 6 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 1sleM1 PRO 6 HD2 0.02 0.01 0.15 -0.04 3.68 3.82 1sleM1 PRO 6 HD3 0.01 0.13 0.14 -0.04 3.65 3.89 1sleM1 PRO 7 HA 0.01 0.02 0.52 -0.51 4.44 4.48 1sleM1 PRO 7 HB2 0.00 -0.01 0.15 -0.04 2.28 2.38 1sleM1 PRO 7 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1sleM1 PRO 7 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1sleM1 PRO 7 HG3 0.00 0.07 0.05 -0.04 2.03 2.11 1sleM1 PRO 7 HD2 0.01 0.07 0.18 -0.04 3.68 3.89 1sleM1 PRO 7 HD3 0.01 0.13 0.16 -0.04 3.65 3.90 1sleM1 CYS 8 H 0.01 0.16 0.10 -0.55 8.50 8.22 1sleM1 CYS 8 HA 0.01 0.20 0.60 -0.75 4.58 4.63 1sleM1 CYS 8 HB2 0.01 -0.05 0.02 -0.04 2.97 2.91 1sleM1 CYS 8 HB3 0.01 0.07 -0.29 -0.04 2.97 2.72