============================================================================= 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 3 1.000 18.743 -6.153 10.831 -99.200 -91.000 TYR 4 0.840 9.752 -9.699 15.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1obyP1 ASN 2 HA -0.12 -0.01 0.14 -0.75 4.76 4.02 1obyP1 ASN 2 HB2 0.05 -0.03 0.07 -0.04 2.88 2.94 1obyP1 ASN 2 HB3 0.07 -0.01 0.12 -0.04 2.79 2.93 1obyP1 ASN 2 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1obyP1 ASN 2 HD22 0.03 -0.01 0.02 -0.04 7.74 7.75 1obyP1 GLU 3 H -0.05 0.11 0.10 -0.55 8.60 8.21 1obyP1 GLU 3 HA 0.15 0.11 0.70 -0.75 4.29 4.50 1obyP1 GLU 3 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1obyP1 GLU 3 HB3 0.07 0.00 0.06 -0.04 1.99 2.07 1obyP1 GLU 3 HG2 0.03 -0.02 0.01 -0.04 2.34 2.33 1obyP1 GLU 3 HG3 0.05 0.03 -0.04 -0.04 2.34 2.35 1obyP1 PHE 4 H 0.28 0.20 0.17 -0.55 8.34 8.43 1obyP1 PHE 4 HA 0.06 0.17 0.89 -0.75 4.62 4.98 1obyP1 PHE 4 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 1obyP1 PHE 4 HB3 0.02 0.02 -0.07 -0.04 3.06 3.00 1obyP1 PHE 4 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.13 1obyP1 PHE 4 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1obyP1 PHE 4 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.21 1obyP1 TYR 5 H 0.22 0.19 0.12 -0.55 8.29 8.28 1obyP1 TYR 5 HA 0.05 0.12 0.83 -0.75 4.56 4.81 1obyP1 TYR 5 HB2 0.01 0.01 -0.01 -0.04 3.06 3.04 1obyP1 TYR 5 HB3 0.02 -0.01 0.13 -0.04 2.98 3.08 1obyP1 TYR 5 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 1obyP1 TYR 5 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1obyP1 ALA 6 H -0.00 0.21 0.04 -0.55 8.40 8.11 1obyP1 ALA 6 HA -0.23 0.28 0.81 -0.75 4.34 4.44 1obyP1 ALA 6 HB3 -0.04 0.02 -0.05 -0.04 1.41 1.30