============================================================================= 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 7 0.840 6.350 0.828 9.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yjpA1 GLY 1 HA2 -0.00 -0.06 0.13 -0.51 4.01 3.57 1yjpA1 GLY 1 HA3 -0.00 -0.04 0.18 -0.51 4.01 3.64 1yjpA1 ASN 2 H -0.00 0.03 0.08 -0.55 8.53 8.09 1yjpA1 ASN 2 HA 0.00 0.04 0.57 -0.75 4.76 4.62 1yjpA1 ASN 2 HB2 -0.00 -0.02 0.04 -0.04 2.88 2.86 1yjpA1 ASN 2 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.74 1yjpA1 ASN 2 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 1yjpA1 ASN 2 HD22 -0.00 0.00 0.05 -0.04 7.74 7.74 1yjpA1 ASN 3 H 0.00 0.15 0.17 -0.55 8.53 8.30 1yjpA1 ASN 3 HA -0.01 0.17 0.89 -0.75 4.76 5.06 1yjpA1 ASN 3 HB2 0.00 0.15 -0.06 -0.04 2.88 2.92 1yjpA1 ASN 3 HB3 0.01 -0.04 0.12 -0.04 2.79 2.84 1yjpA1 ASN 3 HD21 0.03 -0.04 -0.13 -0.04 7.03 6.85 1yjpA1 ASN 3 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.63 1yjpA1 GLN 4 H -0.02 0.26 0.08 -0.55 8.47 8.24 1yjpA1 GLN 4 HA -0.02 0.13 0.63 -0.75 4.36 4.35 1yjpA1 GLN 4 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.07 1yjpA1 GLN 4 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.04 1yjpA1 GLN 4 HG2 -0.03 0.01 -0.22 -0.04 2.40 2.11 1yjpA1 GLN 4 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1yjpA1 GLN 4 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1yjpA1 GLN 4 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 1yjpA1 GLN 5 H -0.04 0.22 0.04 -0.55 8.47 8.14 1yjpA1 GLN 5 HA -0.21 0.19 0.90 -0.75 4.36 4.49 1yjpA1 GLN 5 HB2 -0.14 -0.01 0.07 -0.04 2.15 2.03 1yjpA1 GLN 5 HB3 -0.74 0.00 -0.04 -0.04 2.02 1.20 1yjpA1 GLN 5 HG2 -0.13 0.05 -0.03 -0.04 2.40 2.25 1yjpA1 GLN 5 HG3 -0.07 -0.07 -0.41 -0.04 2.39 1.80 1yjpA1 GLN 5 HE21 0.08 0.00 -0.04 -0.04 6.97 6.98 1yjpA1 GLN 5 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1yjpA1 ASN 6 H -0.26 0.25 -0.00 -0.55 8.53 7.97 1yjpA1 ASN 6 HA -0.07 0.14 0.82 -0.75 4.76 4.89 1yjpA1 ASN 6 HB2 -0.08 -0.00 0.17 -0.04 2.88 2.93 1yjpA1 ASN 6 HB3 -0.04 0.05 0.03 -0.04 2.79 2.80 1yjpA1 ASN 6 HD21 -0.04 0.01 -0.13 -0.04 7.03 6.83 1yjpA1 ASN 6 HD22 -0.06 0.02 -0.04 -0.04 7.74 7.62 1yjpA1 TYR 7 H 0.10 0.17 -0.04 -0.55 8.29 7.96 1yjpA1 TYR 7 HA 0.00 0.15 0.21 -0.75 4.56 4.16 1yjpA1 TYR 7 HB2 0.00 0.02 0.06 -0.04 3.06 3.10 1yjpA1 TYR 7 HB3 0.00 0.03 0.04 -0.04 2.98 3.01 1yjpA1 TYR 7 HD2 0.00 0.03 -0.04 -0.04 7.15 7.10 1yjpA1 TYR 7 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80