============================================================================= 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 2 1.000 4.757 4.803 1.109 -99.200 -91.000 PHE 6 1.000 -3.964 3.781 -13.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v46A5 PRO 1 HA -0.27 -0.05 0.11 -0.51 4.44 3.72 1v46A5 PRO 1 HB2 -1.46 -0.20 0.15 -0.04 2.28 0.73 1v46A5 PRO 1 HB3 -0.50 -0.01 0.07 -0.04 2.02 1.54 1v46A5 PRO 1 HG2 -0.31 0.09 -0.09 -0.04 2.03 1.69 1v46A5 PRO 1 HG3 -0.28 -0.03 0.01 -0.04 2.03 1.68 1v46A5 PRO 1 HD2 -0.12 -0.04 -0.01 -0.04 3.68 3.47 1v46A5 PRO 1 HD3 -0.15 -0.02 0.02 -0.04 3.65 3.46 1v46A5 PHE 2 H -1.49 0.04 0.07 -0.55 8.34 6.40 1v46A5 PHE 2 HA -0.01 -0.01 0.33 -0.75 4.62 4.18 1v46A5 PHE 2 HB2 -0.01 0.14 -0.01 -0.04 3.15 3.23 1v46A5 PHE 2 HB3 -0.01 -0.02 0.13 -0.04 3.06 3.12 1v46A5 PHE 2 HD2 -0.00 0.03 0.04 -0.04 7.28 7.30 1v46A5 PHE 2 HE2 -0.00 0.01 0.02 -0.04 7.38 7.37 1v46A5 PHE 2 HZ -0.00 0.01 0.02 -0.04 7.32 7.32 1v46A5 CYS 3 H 0.12 0.04 0.15 -0.55 8.50 8.26 1v46A5 CYS 3 HA 0.02 -0.05 0.39 -0.75 4.58 4.19 1v46A5 CYS 3 HB2 0.03 0.02 0.03 -0.04 2.97 3.00 1v46A5 CYS 3 HB3 -0.01 0.03 0.11 -0.04 2.97 3.05 1v46A5 ASN 4 H -0.00 -0.04 0.20 -0.55 8.53 8.14 1v46A5 ASN 4 HA 0.02 0.32 0.82 -0.75 4.76 5.18 1v46A5 ASN 4 HB2 0.01 0.13 0.10 -0.04 2.88 3.09 1v46A5 ASN 4 HB3 0.03 -0.38 0.18 -0.04 2.79 2.58 1v46A5 ASN 4 HD21 -0.00 -0.01 0.06 -0.04 7.03 7.04 1v46A5 ASN 4 HD22 0.01 0.08 0.05 -0.04 7.74 7.83 1v46A5 ALA 5 H 0.02 0.20 0.17 -0.55 8.40 8.25 1v46A5 ALA 5 HA -0.07 0.12 0.36 -0.75 4.34 4.00 1v46A5 ALA 5 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1v46A5 PHE 6 H 0.07 -0.45 -0.64 -0.55 8.34 6.76 1v46A5 PHE 6 HA 0.01 0.08 0.20 -0.75 4.62 4.16 1v46A5 PHE 6 HB2 0.00 -0.07 -0.58 -0.04 3.15 2.47 1v46A5 PHE 6 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 1v46A5 PHE 6 HD2 0.00 -0.03 0.09 -0.04 7.28 7.30 1v46A5 PHE 6 HE2 0.00 -0.03 0.04 -0.04 7.38 7.35 1v46A5 PHE 6 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 1v46A5 THR 7 H 0.10 -0.36 -0.02 -0.55 8.28 7.46 1v46A5 THR 7 HA 0.07 0.26 0.66 -0.75 4.39 4.63 1v46A5 THR 7 HB 0.04 0.06 0.03 -0.04 4.32 4.41 1v46A5 THR 7 HG23 0.04 -0.09 0.13 -0.04 1.22 1.26 1v46A5 GLY 8 H 0.02 -0.10 0.06 -0.55 8.43 7.86 1v46A5 GLY 8 HA2 -0.02 0.11 0.29 -0.51 4.01 3.88 1v46A5 GLY 8 HA3 -0.01 0.13 0.23 -0.51 4.01 3.84 1v46A5 CYS 9 H 0.01 -0.41 0.01 -0.55 8.50 7.57 1v46A5 CYS 9 HA 0.01 0.20 0.27 -0.75 4.58 4.31 1v46A5 CYS 9 HB2 -0.00 -0.28 0.21 -0.04 2.97 2.86 1v46A5 CYS 9 HB3 -0.01 0.09 0.06 -0.04 2.97 3.07