============================================================================= 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. HIS 5 0.900 -7.304 -4.852 1.461 -99.200 -91.000 HIS 14 0.900 8.981 4.336 1.837 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A17 GLY 1 HA2 0.04 -0.05 0.15 -0.51 4.01 3.64 1ul2A17 GLY 1 HA3 0.07 0.05 0.20 -0.51 4.01 3.82 1ul2A17 CYS 2 H -0.00 0.20 0.12 -0.55 8.50 8.27 1ul2A17 CYS 2 HA -0.26 0.17 0.63 -0.75 4.58 4.36 1ul2A17 CYS 2 HB2 -0.08 0.07 0.09 -0.04 2.97 3.01 1ul2A17 CYS 2 HB3 -0.03 -0.01 0.11 -0.04 2.97 2.99 1ul2A17 CYS 3 H 0.02 0.12 0.04 -0.55 8.50 8.13 1ul2A17 CYS 3 HA 0.03 0.06 0.28 -0.75 4.58 4.20 1ul2A17 CYS 3 HB2 0.02 -0.03 0.09 -0.04 2.97 3.01 1ul2A17 CYS 3 HB3 0.03 0.05 -0.08 -0.04 2.97 2.93 1ul2A17 SER 4 H 0.13 0.01 -0.85 -0.55 8.46 7.20 1ul2A17 SER 4 HA 0.04 0.07 0.32 -0.75 4.49 4.17 1ul2A17 SER 4 HB2 0.16 0.22 -0.07 -0.04 3.95 4.22 1ul2A17 SER 4 HB3 -0.02 -0.01 0.03 -0.04 3.93 3.89 1ul2A17 HIS 5 H 0.29 0.46 -0.50 -0.55 8.41 8.12 1ul2A17 HIS 5 HA -0.00 0.22 0.83 -0.75 4.63 4.92 1ul2A17 HIS 5 HB2 0.00 -0.06 0.14 -0.04 3.26 3.31 1ul2A17 HIS 5 HB3 0.00 -0.08 0.14 -0.04 3.20 3.22 1ul2A17 HIS 5 HD2 0.00 -0.05 0.03 -0.04 6.97 6.91 1ul2A17 HIS 5 HE1 0.00 0.08 0.04 -0.04 7.75 7.83 1ul2A17 PRO 6 HA 0.03 0.16 0.44 -0.51 4.44 4.56 1ul2A17 PRO 6 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 1ul2A17 PRO 6 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 1ul2A17 PRO 6 HG2 0.04 -0.01 0.10 -0.04 2.03 2.11 1ul2A17 PRO 6 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1ul2A17 PRO 6 HD2 0.08 0.07 0.27 -0.04 3.68 4.05 1ul2A17 PRO 6 HD3 -0.01 0.26 0.24 -0.04 3.65 4.10 1ul2A17 ALA 7 H 0.08 0.16 -0.11 -0.55 8.40 7.98 1ul2A17 ALA 7 HA 0.02 0.14 0.50 -0.75 4.34 4.25 1ul2A17 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 1ul2A17 CYS 8 H 0.06 0.13 -0.32 -0.55 8.50 7.82 1ul2A17 CYS 8 HA -0.00 0.09 0.44 -0.75 4.58 4.35 1ul2A17 CYS 8 HB2 -0.03 0.02 0.04 -0.04 2.97 2.97 1ul2A17 CYS 8 HB3 0.03 0.14 -0.17 -0.04 2.97 2.92 1ul2A17 ALA 9 H 0.03 0.33 -0.25 -0.55 8.40 7.97 1ul2A17 ALA 9 HA 0.01 0.06 0.39 -0.75 4.34 4.05 1ul2A17 ALA 9 HB3 0.01 0.09 0.03 -0.04 1.41 1.50 1ul2A17 GLY 10 H 0.02 0.23 -0.45 -0.55 8.43 7.69 1ul2A17 GLY 10 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 1ul2A17 GLY 10 HA3 0.02 0.07 0.29 -0.51 4.01 3.88 1ul2A17 ASN 11 H 0.02 0.22 -0.39 -0.55 8.53 7.84 1ul2A17 ASN 11 HA 0.04 0.18 0.81 -0.75 4.76 5.04 1ul2A17 ASN 11 HB2 0.02 0.05 0.02 -0.04 2.88 2.92 1ul2A17 ASN 11 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 1ul2A17 ASN 11 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 1ul2A17 ASN 11 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1ul2A17 ASN 12 H 0.03 0.22 -0.27 -0.55 8.53 7.96 1ul2A17 ASN 12 HA 0.05 0.09 0.82 -0.75 4.76 4.97 1ul2A17 ASN 12 HB2 0.02 0.22 0.15 -0.04 2.88 3.23 1ul2A17 ASN 12 HB3 0.02 -0.21 0.20 -0.04 2.79 2.76 1ul2A17 ASN 12 HD21 0.01 0.18 0.08 -0.04 7.03 7.26 1ul2A17 ASN 12 HD22 0.01 -0.06 -0.04 -0.04 7.74 7.61 1ul2A17 GLN 13 H 0.06 0.19 -0.66 -0.55 8.47 7.52 1ul2A17 GLN 13 HA -0.06 0.11 0.37 -0.75 4.36 4.02 1ul2A17 GLN 13 HB2 -0.05 -0.08 0.02 -0.04 2.15 2.00 1ul2A17 GLN 13 HB3 -0.25 -0.02 0.02 -0.04 2.02 1.73 1ul2A17 GLN 13 HG2 -0.03 -0.07 0.03 -0.04 2.40 2.29 1ul2A17 GLN 13 HG3 0.02 0.14 -0.05 -0.04 2.39 2.46 1ul2A17 GLN 13 HE21 0.05 -0.06 0.05 -0.04 6.97 6.97 1ul2A17 GLN 13 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 1ul2A17 HIS 14 H 0.24 0.02 -0.26 -0.55 8.41 7.86 1ul2A17 HIS 14 HA 0.00 0.26 0.79 -0.75 4.63 4.93 1ul2A17 HIS 14 HB2 0.00 -0.00 -0.06 -0.04 3.26 3.16 1ul2A17 HIS 14 HB3 0.00 0.02 0.06 -0.04 3.20 3.23 1ul2A17 HIS 14 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 1ul2A17 HIS 14 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1ul2A17 ILE 15 H 0.10 -0.14 -0.27 -0.55 8.25 7.40 1ul2A17 ILE 15 HA 0.05 0.09 0.49 -0.75 4.18 4.06 1ul2A17 ILE 15 HB 0.03 -0.04 0.13 -0.04 1.89 1.97 1ul2A17 ILE 15 HG12 0.04 -0.00 0.04 -0.04 1.49 1.52 1ul2A17 ILE 15 HG13 0.07 -0.07 0.26 -0.04 1.21 1.43 1ul2A17 ILE 15 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.88 1ul2A17 ILE 15 HD13 0.02 0.05 -0.01 -0.04 0.88 0.91 1ul2A17 CYS 16 H 0.03 0.49 -0.02 -0.55 8.50 8.45 1ul2A17 CYS 16 HA 0.01 0.07 0.31 -0.75 4.58 4.22 1ul2A17 CYS 16 HB2 0.01 0.11 0.11 -0.04 2.97 3.16 1ul2A17 CYS 16 HB3 0.00 0.03 0.03 -0.04 2.97 2.99