============================================================================= 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. TYR 4 0.840 -4.955 17.163 26.194 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3doxP1 SER 1 HA -0.01 -0.02 0.15 -0.75 4.49 3.85 3doxP1 SER 1 HB2 -0.01 -0.18 0.15 -0.04 3.95 3.87 3doxP1 SER 1 HB3 0.00 0.00 0.07 -0.04 3.93 3.97 3doxP1 GLN 2 H -0.03 0.01 0.05 -0.55 8.47 7.96 3doxP1 GLN 2 HA -0.16 -0.03 0.35 -0.75 4.36 3.77 3doxP1 GLN 2 HB2 0.10 0.31 -0.07 -0.04 2.15 2.45 3doxP1 GLN 2 HB3 0.34 -0.11 0.04 -0.04 2.02 2.25 3doxP1 GLN 2 HG2 0.24 -0.03 0.00 -0.04 2.40 2.58 3doxP1 GLN 2 HG3 0.09 -0.00 -0.21 -0.04 2.39 2.23 3doxP1 GLN 2 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.93 3doxP1 GLN 2 HE22 0.09 0.10 -0.11 -0.04 7.69 7.74 3doxP1 ASN 3 H -1.12 0.10 -0.04 -0.55 8.53 6.94 3doxP1 ASN 3 HA -0.14 0.00 0.38 -0.75 4.76 4.24 3doxP1 ASN 3 HB2 -0.19 -0.06 -0.25 -0.04 2.88 2.33 3doxP1 ASN 3 HB3 -0.14 -0.03 -0.01 -0.04 2.79 2.56 3doxP1 ASN 3 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.95 3doxP1 ASN 3 HD22 -0.06 -0.08 -0.03 -0.04 7.74 7.53 3doxP1 TYR 4 H 0.07 0.14 0.04 -0.55 8.29 7.98 3doxP1 TYR 4 HA 0.00 0.27 0.78 -0.75 4.56 4.86 3doxP1 TYR 4 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 3doxP1 TYR 4 HB3 0.00 0.05 0.06 -0.04 2.98 3.04 3doxP1 TYR 4 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 3doxP1 TYR 4 HE2 0.00 0.07 -0.03 -0.04 6.85 6.85