============================================================================= 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 -7.347 -4.613 2.059 -99.200 -91.000 HIS 14 0.900 7.808 4.542 -0.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A13 GLY 1 HA2 0.02 0.01 0.16 -0.51 4.01 3.70 1ul2A13 GLY 1 HA3 0.04 -0.05 0.16 -0.51 4.01 3.64 1ul2A13 CYS 2 H -0.02 0.13 0.11 -0.55 8.50 8.18 1ul2A13 CYS 2 HA -0.36 0.18 0.60 -0.75 4.58 4.25 1ul2A13 CYS 2 HB2 -0.11 0.05 0.09 -0.04 2.97 2.97 1ul2A13 CYS 2 HB3 -0.06 -0.01 0.10 -0.04 2.97 2.96 1ul2A13 CYS 3 H 0.01 0.09 0.02 -0.55 8.50 8.07 1ul2A13 CYS 3 HA 0.02 0.03 0.27 -0.75 4.58 4.14 1ul2A13 CYS 3 HB2 0.02 -0.03 0.04 -0.04 2.97 2.96 1ul2A13 CYS 3 HB3 0.01 0.10 -0.05 -0.04 2.97 3.00 1ul2A13 SER 4 H 0.13 0.04 -0.86 -0.55 8.46 7.23 1ul2A13 SER 4 HA 0.04 0.07 0.36 -0.75 4.49 4.21 1ul2A13 SER 4 HB2 0.05 -0.05 -0.01 -0.04 3.95 3.90 1ul2A13 SER 4 HB3 0.13 0.25 -0.04 -0.04 3.93 4.22 1ul2A13 HIS 5 H 0.28 0.54 -0.44 -0.55 8.41 8.25 1ul2A13 HIS 5 HA -0.00 0.23 0.83 -0.75 4.63 4.93 1ul2A13 HIS 5 HB2 -0.00 -0.06 0.15 -0.04 3.26 3.31 1ul2A13 HIS 5 HB3 -0.00 -0.08 0.15 -0.04 3.20 3.23 1ul2A13 HIS 5 HD2 -0.00 -0.05 0.04 -0.04 6.97 6.91 1ul2A13 HIS 5 HE1 -0.00 0.12 0.02 -0.04 7.75 7.85 1ul2A13 PRO 6 HA 0.03 0.15 0.42 -0.51 4.44 4.53 1ul2A13 PRO 6 HB2 0.02 0.04 -0.01 -0.04 2.28 2.30 1ul2A13 PRO 6 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1ul2A13 PRO 6 HG2 0.04 -0.01 0.09 -0.04 2.03 2.12 1ul2A13 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.19 1ul2A13 PRO 6 HD2 0.08 0.07 0.26 -0.04 3.68 4.06 1ul2A13 PRO 6 HD3 -0.01 0.26 0.23 -0.04 3.65 4.09 1ul2A13 ALA 7 H 0.08 0.16 -0.13 -0.55 8.40 7.95 1ul2A13 ALA 7 HA 0.02 0.14 0.47 -0.75 4.34 4.21 1ul2A13 ALA 7 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1ul2A13 CYS 8 H 0.05 0.12 -0.36 -0.55 8.50 7.76 1ul2A13 CYS 8 HA -0.01 0.13 0.57 -0.75 4.58 4.52 1ul2A13 CYS 8 HB2 -0.01 0.12 -0.01 -0.04 2.97 3.02 1ul2A13 CYS 8 HB3 0.00 0.03 -0.32 -0.04 2.97 2.64 1ul2A13 ALA 9 H 0.03 0.58 0.01 -0.55 8.40 8.48 1ul2A13 ALA 9 HA -0.00 0.03 0.35 -0.75 4.34 3.96 1ul2A13 ALA 9 HB3 0.02 0.11 0.02 -0.04 1.41 1.52 1ul2A13 GLY 10 H 0.02 0.22 -0.52 -0.55 8.43 7.60 1ul2A13 GLY 10 HA2 0.02 0.02 0.36 -0.51 4.01 3.89 1ul2A13 GLY 10 HA3 0.02 0.11 0.29 -0.51 4.01 3.92 1ul2A13 ASN 11 H 0.00 0.22 -0.35 -0.55 8.53 7.86 1ul2A13 ASN 11 HA 0.03 0.18 0.81 -0.75 4.76 5.03 1ul2A13 ASN 11 HB2 -0.01 0.05 0.02 -0.04 2.88 2.90 1ul2A13 ASN 11 HB3 0.02 -0.02 0.11 -0.04 2.79 2.85 1ul2A13 ASN 11 HD21 -0.00 0.07 0.06 -0.04 7.03 7.11 1ul2A13 ASN 11 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 1ul2A13 ASN 12 H -0.02 0.22 -0.30 -0.55 8.53 7.88 1ul2A13 ASN 12 HA -0.19 0.07 0.83 -0.75 4.76 4.71 1ul2A13 ASN 12 HB2 -0.04 0.20 0.10 -0.04 2.88 3.10 1ul2A13 ASN 12 HB3 -0.08 -0.20 0.18 -0.04 2.79 2.64 1ul2A13 ASN 12 HD21 -0.03 0.16 0.08 -0.04 7.03 7.19 1ul2A13 ASN 12 HD22 -0.04 -0.06 -0.03 -0.04 7.74 7.58 1ul2A13 GLN 13 H 0.01 0.19 -0.61 -0.55 8.47 7.51 1ul2A13 GLN 13 HA 0.02 0.08 0.35 -0.75 4.36 4.05 1ul2A13 GLN 13 HB2 0.06 -0.03 0.03 -0.04 2.15 2.16 1ul2A13 GLN 13 HB3 0.04 0.14 0.08 -0.04 2.02 2.25 1ul2A13 GLN 13 HG2 0.25 -0.26 -0.03 -0.04 2.40 2.32 1ul2A13 GLN 13 HG3 0.12 -0.02 -0.08 -0.04 2.39 2.36 1ul2A13 GLN 13 HE21 0.22 -0.07 0.02 -0.04 6.97 7.11 1ul2A13 GLN 13 HE22 0.08 -0.00 0.08 -0.04 7.69 7.81 1ul2A13 HIS 14 H -0.04 -0.06 -0.40 -0.55 8.41 7.36 1ul2A13 HIS 14 HA 0.00 0.26 0.82 -0.75 4.63 4.95 1ul2A13 HIS 14 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 1ul2A13 HIS 14 HB3 0.00 -0.01 -0.06 -0.04 3.20 3.09 1ul2A13 HIS 14 HD2 0.00 0.01 -0.17 -0.04 6.97 6.76 1ul2A13 HIS 14 HE1 0.00 0.03 0.06 -0.04 7.75 7.80 1ul2A13 ILE 15 H -0.64 -0.14 -0.11 -0.55 8.25 6.80 1ul2A13 ILE 15 HA -0.22 0.05 0.41 -0.75 4.18 3.66 1ul2A13 ILE 15 HB -0.18 -0.05 0.13 -0.04 1.89 1.75 1ul2A13 ILE 15 HG12 -0.72 -0.01 0.08 -0.04 1.49 0.80 1ul2A13 ILE 15 HG13 -0.60 -0.01 0.30 -0.04 1.21 0.86 1ul2A13 ILE 15 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1ul2A13 ILE 15 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.69 1ul2A13 CYS 16 H -0.11 0.44 -0.06 -0.55 8.50 8.22 1ul2A13 CYS 16 HA -0.04 0.09 0.39 -0.75 4.58 4.27 1ul2A13 CYS 16 HB2 -0.04 -0.10 0.02 -0.04 2.97 2.81 1ul2A13 CYS 16 HB3 -0.02 0.15 0.03 -0.04 2.97 3.08