============================================================================= 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 5 1.000 26.557 60.748 15.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p13D1 CYS 1 HA 0.00 -0.05 0.15 -0.75 4.58 3.93 1p13D1 CYS 1 HB2 0.00 0.01 0.08 -0.04 2.97 3.02 1p13D1 CYS 1 HB3 0.00 -0.38 0.20 -0.04 2.97 2.75 1p13D1 ASP 2 H 0.01 0.01 0.03 -0.55 8.40 7.90 1p13D1 ASP 2 HA 0.01 0.38 1.07 -0.75 4.63 5.34 1p13D1 ASP 2 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1p13D1 ASP 2 HB3 0.01 -0.03 -0.14 -0.04 2.70 2.50 1p13D1 ALA 4 HA 0.04 -0.09 0.26 -0.75 4.34 3.80 1p13D1 ALA 4 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 1p13D1 ASN 5 H 0.07 0.24 0.21 -0.55 8.53 8.50 1p13D1 ASN 5 HA 0.03 0.16 0.58 -0.75 4.76 4.78 1p13D1 ASN 5 HB2 0.01 -0.06 -0.03 -0.04 2.88 2.76 1p13D1 ASN 5 HB3 -0.04 -0.01 0.06 -0.04 2.79 2.76 1p13D1 ASN 5 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 1p13D1 ASN 5 HD22 0.00 -0.09 -0.19 -0.04 7.74 7.42 1p13D1 PHE 6 H -0.27 0.34 0.20 -0.55 8.34 8.06 1p13D1 PHE 6 HA 0.00 0.11 0.49 -0.75 4.62 4.47 1p13D1 PHE 6 HB2 0.00 -0.07 0.11 -0.04 3.15 3.15 1p13D1 PHE 6 HB3 0.00 0.12 -0.03 -0.04 3.06 3.12 1p13D1 PHE 6 HD2 0.00 -0.05 -0.22 -0.04 7.28 6.98 1p13D1 PHE 6 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1p13D1 PHE 6 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 1p13D1 LYS 7 H 0.15 0.15 0.04 -0.55 8.42 8.21 1p13D1 LYS 7 HA -0.04 0.18 0.47 -0.75 4.32 4.18 1p13D1 LYS 7 HB2 0.07 0.00 0.10 -0.04 1.87 2.01 1p13D1 LYS 7 HB3 0.03 0.03 0.08 -0.04 1.79 1.89 1p13D1 LYS 7 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1p13D1 LYS 7 HG3 0.03 -0.03 -0.03 -0.04 1.46 1.40 1p13D1 LYS 7 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1p13D1 LYS 7 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1p13D1 LYS 7 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1p13D1 LYS 7 HE3 0.04 -0.00 0.03 -0.04 2.99 3.01