============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 3 1.000 24.458 11.553 62.753 -99.200 -91.000 TYR 4 0.840 34.572 7.938 64.415 -99.200 -91.000 PHE 5 1.000 29.092 11.756 59.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w9eT1 ASN 2 HA -0.10 -0.02 0.14 -0.75 4.76 4.02 1w9eT1 ASN 2 HB2 0.03 -0.02 0.07 -0.04 2.88 2.92 1w9eT1 ASN 2 HB3 0.06 -0.01 0.13 -0.04 2.79 2.93 1w9eT1 ASN 2 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1w9eT1 ASN 2 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 1w9eT1 GLU 3 H -0.17 0.15 0.11 -0.55 8.60 8.14 1w9eT1 GLU 3 HA 0.08 0.23 1.03 -0.75 4.29 4.87 1w9eT1 GLU 3 HB2 -0.06 0.01 -0.01 -0.04 2.09 1.99 1w9eT1 GLU 3 HB3 -0.01 0.02 0.03 -0.04 1.99 1.98 1w9eT1 GLU 3 HG2 -0.05 0.07 -0.04 -0.04 2.34 2.27 1w9eT1 GLU 3 HG3 -0.09 -0.02 0.01 -0.04 2.34 2.20 1w9eT1 PHE 4 H 0.02 0.24 0.19 -0.55 8.34 8.23 1w9eT1 PHE 4 HA -0.14 0.16 0.88 -0.75 4.62 4.77 1w9eT1 PHE 4 HB2 -0.83 -0.02 0.01 -0.04 3.15 2.27 1w9eT1 PHE 4 HB3 -0.73 0.02 -0.10 -0.04 3.06 2.21 1w9eT1 PHE 4 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.13 1w9eT1 PHE 4 HE2 0.04 0.05 -0.10 -0.04 7.38 7.33 1w9eT1 PHE 4 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.22 1w9eT1 TYR 5 H 0.05 0.22 0.12 -0.55 8.29 8.13 1w9eT1 TYR 5 HA -0.10 0.12 0.79 -0.75 4.56 4.62 1w9eT1 TYR 5 HB2 -0.05 0.02 0.04 -0.04 3.06 3.03 1w9eT1 TYR 5 HB3 -0.01 -0.01 0.18 -0.04 2.98 3.09 1w9eT1 TYR 5 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 1w9eT1 TYR 5 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1w9eT1 PHE 6 H 0.19 0.20 -0.02 -0.55 8.34 8.15 1w9eT1 PHE 6 HA -0.08 0.24 0.64 -0.75 4.62 4.67 1w9eT1 PHE 6 HB2 0.05 0.02 0.05 -0.04 3.15 3.23 1w9eT1 PHE 6 HB3 -0.00 0.03 0.04 -0.04 3.06 3.08 1w9eT1 PHE 6 HD2 0.03 0.07 -0.13 -0.04 7.28 7.20 1w9eT1 PHE 6 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.28 1w9eT1 PHE 6 HZ -0.36 0.02 -0.06 -0.04 7.32 6.88