============================================================================= 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. TYR 2 0.840 11.481 -1.547 -8.187 -99.200 -91.000 PHE 4 1.000 12.947 3.833 -8.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zswP1 ARG 1 HA 0.01 -0.01 0.04 -0.75 4.34 3.62 2zswP1 ARG 1 HB2 0.01 -0.02 0.01 -0.04 1.90 1.85 2zswP1 ARG 1 HB3 0.00 0.02 -0.02 -0.04 1.80 1.76 2zswP1 ARG 1 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 2zswP1 ARG 1 HG3 0.00 -0.02 0.00 -0.04 1.67 1.62 2zswP1 ARG 1 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 2zswP1 ARG 1 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 2zswP1 TYR 3 HA -0.20 -0.06 0.12 -0.75 4.56 3.66 2zswP1 TYR 3 HB2 -0.30 0.02 0.11 -0.04 3.06 2.86 2zswP1 TYR 3 HB3 -1.01 -0.05 -0.02 -0.04 2.98 1.87 2zswP1 TYR 3 HD2 -0.52 -0.03 -0.09 -0.04 7.15 6.47 2zswP1 TYR 3 HE2 -0.07 -0.06 -0.03 -0.04 6.85 6.66 2zswP1 ILE 4 H -0.63 0.11 0.02 -0.55 8.25 7.20 2zswP1 ILE 4 HA -0.24 0.12 0.82 -0.75 4.18 4.13 2zswP1 ILE 4 HB -0.37 -0.04 0.18 -0.04 1.89 1.62 2zswP1 ILE 4 HG12 -0.12 0.05 -0.02 -0.04 1.49 1.36 2zswP1 ILE 4 HG13 -0.17 -0.02 -0.00 -0.04 1.21 0.98 2zswP1 ILE 4 HG23 -0.14 0.01 -0.05 -0.04 0.93 0.71 2zswP1 ILE 4 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.76 2zswP1 PHE 5 H -0.00 0.18 0.01 -0.55 8.34 7.97 2zswP1 PHE 5 HA -0.08 0.01 0.22 -0.75 4.62 4.01 2zswP1 PHE 5 HB2 -0.00 -0.04 0.01 -0.04 3.15 3.08 2zswP1 PHE 5 HB3 0.05 0.07 0.01 -0.04 3.06 3.16 2zswP1 PHE 5 HD2 0.10 -0.03 0.04 -0.04 7.28 7.35 2zswP1 PHE 5 HE2 0.08 -0.01 0.02 -0.04 7.38 7.43 2zswP1 PHE 5 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.35 2zswP1 ALA 6 H 0.23 0.08 0.14 -0.55 8.40 8.30 2zswP1 ALA 6 HA 0.03 0.10 0.69 -0.75 4.34 4.41 2zswP1 ALA 6 HB3 0.09 0.01 0.08 -0.04 1.41 1.54 2zswP1 ASN 7 H 0.03 0.09 0.14 -0.55 8.53 8.25 2zswP1 ASN 7 HA 0.03 0.02 0.56 -0.75 4.76 4.62 2zswP1 ASN 7 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 2zswP1 ASN 7 HB3 0.02 0.12 0.01 -0.04 2.79 2.89 2zswP1 ASN 7 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 2zswP1 ASN 7 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 2zswP1 ILE 8 H 0.02 0.07 0.06 -0.55 8.25 7.85 2zswP1 ILE 8 HA 0.03 0.23 0.62 -0.75 4.18 4.30 2zswP1 ILE 8 HB 0.02 0.02 0.06 -0.04 1.89 1.95 2zswP1 ILE 8 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 2zswP1 ILE 8 HG13 0.00 0.01 0.03 -0.04 1.21 1.22 2zswP1 ILE 8 HG23 0.02 0.02 -0.01 -0.04 0.93 0.92 2zswP1 ILE 8 HD13 0.00 -0.01 0.05 -0.04 0.88 0.88