============================================================================= 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 6 1.000 3.633 -1.368 -15.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fvaA1 ASN 1 HA -0.00 -0.09 0.21 -0.75 4.76 4.13 3fvaA1 ASN 1 HB2 -0.00 -0.02 0.09 -0.04 2.88 2.91 3fvaA1 ASN 1 HB3 -0.01 -0.01 -0.08 -0.04 2.79 2.65 3fvaA1 ASN 1 HD21 -0.00 -0.00 0.00 -0.04 7.03 6.98 3fvaA1 ASN 1 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.69 3fvaA1 ASN 2 H -0.01 0.18 0.10 -0.55 8.53 8.26 3fvaA1 ASN 2 HA -0.01 0.15 0.89 -0.75 4.76 5.03 3fvaA1 ASN 2 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.88 3fvaA1 ASN 2 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.70 3fvaA1 ASN 2 HD21 -0.00 0.03 -0.09 -0.04 7.03 6.93 3fvaA1 ASN 2 HD22 -0.00 -0.04 -0.04 -0.04 7.74 7.62 3fvaA1 GLN 3 H -0.02 0.27 0.13 -0.55 8.47 8.30 3fvaA1 GLN 3 HA -0.02 0.15 0.90 -0.75 4.36 4.64 3fvaA1 GLN 3 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.15 3fvaA1 GLN 3 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.92 3fvaA1 GLN 3 HG2 -0.01 0.05 -0.10 -0.04 2.40 2.30 3fvaA1 GLN 3 HG3 -0.01 -0.06 -0.52 -0.04 2.39 1.76 3fvaA1 GLN 3 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 3fvaA1 GLN 3 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3fvaA1 ASN 4 H -0.03 0.25 0.14 -0.55 8.53 8.34 3fvaA1 ASN 4 HA -0.11 0.19 0.81 -0.75 4.76 4.89 3fvaA1 ASN 4 HB2 -0.09 0.02 -0.06 -0.04 2.88 2.71 3fvaA1 ASN 4 HB3 -0.08 -0.02 0.04 -0.04 2.79 2.69 3fvaA1 ASN 4 HD21 -1.32 -0.01 -0.22 -0.04 7.03 5.43 3fvaA1 ASN 4 HD22 -0.23 -0.03 -0.23 -0.04 7.74 7.21 3fvaA1 THR 5 H -0.16 0.27 0.12 -0.55 8.28 7.97 3fvaA1 THR 5 HA -0.04 0.12 0.64 -0.75 4.39 4.36 3fvaA1 THR 5 HB -0.02 0.02 -0.02 -0.04 4.32 4.26 3fvaA1 THR 5 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 3fvaA1 PHE 6 H 0.19 0.11 0.01 -0.55 8.34 8.10 3fvaA1 PHE 6 HA 0.00 0.21 0.59 -0.75 4.62 4.66 3fvaA1 PHE 6 HB2 0.00 0.01 0.09 -0.04 3.15 3.20 3fvaA1 PHE 6 HB3 0.00 0.04 0.07 -0.04 3.06 3.12 3fvaA1 PHE 6 HD2 0.00 0.01 -0.01 -0.04 7.28 7.23 3fvaA1 PHE 6 HE2 0.00 0.01 -0.05 -0.04 7.38 7.31 3fvaA1 PHE 6 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24