============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 2 1.000 31.749 -24.567 88.549 -99.200 -91.000 HIS 3 0.900 23.394 -24.214 84.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mchP1 GLN 1 HA -0.35 -0.13 0.21 -0.75 4.36 3.33 1mchP1 GLN 1 HB2 -0.13 -0.02 0.05 -0.04 2.15 2.01 1mchP1 GLN 1 HB3 -0.09 0.01 0.03 -0.04 2.02 1.93 1mchP1 GLN 1 HG2 -0.21 -0.01 -0.00 -0.04 2.40 2.13 1mchP1 GLN 1 HG3 -0.13 0.01 -0.07 -0.04 2.39 2.15 1mchP1 GLN 1 HE21 -1.66 -0.01 0.02 -0.04 6.97 5.27 1mchP1 GLN 1 HE22 -0.74 0.01 0.03 -0.04 7.69 6.96 1mchP1 PHE 2 H -0.07 0.07 0.06 -0.55 8.34 7.84 1mchP1 PHE 2 HA 0.00 -0.01 0.05 -0.75 4.62 3.90 1mchP1 PHE 2 HB2 0.05 0.04 -0.06 -0.04 3.15 3.14 1mchP1 PHE 2 HB3 0.03 0.02 0.05 -0.04 3.06 3.12 1mchP1 PHE 2 HD2 0.01 -0.04 0.03 -0.04 7.28 7.25 1mchP1 PHE 2 HE2 0.01 0.00 0.01 -0.04 7.38 7.36 1mchP1 PHE 2 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 1mchP1 HIS 3 H 0.45 0.17 -0.00 -0.55 8.41 8.49 1mchP1 HIS 3 HA 0.09 0.11 0.31 -0.75 4.63 4.39 1mchP1 HIS 3 HB2 0.05 0.11 0.03 -0.04 3.26 3.41 1mchP1 HIS 3 HB3 0.02 -0.06 0.04 -0.04 3.20 3.15 1mchP1 HIS 3 HD2 0.03 0.07 0.10 -0.04 6.97 7.14 1mchP1 HIS 3 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1mchP1 PRO 4 HA 0.09 0.19 0.05 -0.51 4.44 4.26 1mchP1 PRO 4 HB2 0.03 0.04 0.02 -0.04 2.28 2.33 1mchP1 PRO 4 HB3 -0.02 0.04 0.07 -0.04 2.02 2.06 1mchP1 PRO 4 HG2 -0.47 0.04 0.03 -0.04 2.03 1.59 1mchP1 PRO 4 HG3 -0.18 0.05 0.04 -0.04 2.03 1.91 1mchP1 PRO 4 HD2 -0.52 0.13 0.11 -0.04 3.68 3.36 1mchP1 PRO 4 HD3 -0.14 0.11 0.05 -0.04 3.65 3.63