============================================================================= 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. PHE 2 1.000 2.003 21.864 2.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3drkB1 SER 1 HA -0.50 -0.07 0.15 -0.75 4.49 3.32 3drkB1 SER 1 HB2 -0.18 0.03 0.09 -0.04 3.95 3.85 3drkB1 SER 1 HB3 -0.22 -0.04 0.08 -0.04 3.93 3.72 3drkB1 PHE 2 H -0.51 0.04 0.10 -0.55 8.34 7.41 3drkB1 PHE 2 HA 0.00 0.26 0.97 -0.75 4.62 5.10 3drkB1 PHE 2 HB2 0.00 -0.03 -0.07 -0.04 3.15 3.01 3drkB1 PHE 2 HB3 0.00 -0.01 0.09 -0.04 3.06 3.10 3drkB1 PHE 2 HD2 0.00 0.07 -0.13 -0.04 7.28 7.17 3drkB1 PHE 2 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 3drkB1 PHE 2 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 3drkB1 ALA 3 H 0.16 0.23 0.15 -0.55 8.40 8.40 3drkB1 ALA 3 HA 0.06 0.13 0.95 -0.75 4.34 4.73 3drkB1 ALA 3 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 3drkB1 ASN 4 H 0.04 0.12 0.11 -0.55 8.53 8.26 3drkB1 ASN 4 HA 0.02 -0.02 0.54 -0.75 4.76 4.55 3drkB1 ASN 4 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 3drkB1 ASN 4 HB3 0.01 0.02 0.00 -0.04 2.79 2.78 3drkB1 ASN 4 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 3drkB1 ASN 4 HD22 0.02 0.01 0.08 -0.04 7.74 7.81 3drkB1 GLY 5 H 0.01 0.06 0.11 -0.55 8.43 8.07 3drkB1 GLY 5 HA2 0.01 0.02 0.09 -0.51 4.01 3.62 3drkB1 GLY 5 HA3 0.01 0.27 0.73 -0.51 4.01 4.51