============================================================================= 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 -7.313 -4.615 1.468 -99.200 -91.000 HIS 14 0.900 8.770 4.263 2.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A10 GLY 1 HA2 0.03 -0.02 0.15 -0.51 4.01 3.66 1ul2A10 GLY 1 HA3 0.07 0.04 0.20 -0.51 4.01 3.81 1ul2A10 CYS 2 H -0.02 0.25 0.10 -0.55 8.50 8.28 1ul2A10 CYS 2 HA -0.33 0.10 0.43 -0.75 4.58 4.03 1ul2A10 CYS 2 HB2 -0.10 0.07 0.12 -0.04 2.97 3.01 1ul2A10 CYS 2 HB3 -0.05 -0.01 0.09 -0.04 2.97 2.97 1ul2A10 CYS 3 H 0.02 0.14 -0.12 -0.55 8.50 7.98 1ul2A10 CYS 3 HA 0.03 0.01 0.25 -0.75 4.58 4.12 1ul2A10 CYS 3 HB2 0.02 0.00 0.05 -0.04 2.97 3.00 1ul2A10 CYS 3 HB3 0.03 0.05 -0.10 -0.04 2.97 2.91 1ul2A10 SER 4 H 0.13 0.19 -0.85 -0.55 8.46 7.39 1ul2A10 SER 4 HA 0.04 0.05 0.36 -0.75 4.49 4.18 1ul2A10 SER 4 HB2 0.13 0.19 0.03 -0.04 3.95 4.25 1ul2A10 SER 4 HB3 -0.00 -0.05 0.10 -0.04 3.93 3.94 1ul2A10 HIS 5 H 0.29 0.60 -0.39 -0.55 8.41 8.36 1ul2A10 HIS 5 HA -0.00 0.23 0.87 -0.75 4.63 4.97 1ul2A10 HIS 5 HB2 0.00 -0.05 0.19 -0.04 3.26 3.37 1ul2A10 HIS 5 HB3 -0.00 -0.07 0.11 -0.04 3.20 3.19 1ul2A10 HIS 5 HD2 0.00 -0.04 0.02 -0.04 6.97 6.90 1ul2A10 HIS 5 HE1 -0.00 0.03 -0.10 -0.04 7.75 7.64 1ul2A10 PRO 6 HA 0.02 0.11 0.34 -0.51 4.44 4.40 1ul2A10 PRO 6 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 1ul2A10 PRO 6 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 1ul2A10 PRO 6 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1ul2A10 PRO 6 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 1ul2A10 PRO 6 HD2 0.03 0.06 0.23 -0.04 3.68 3.96 1ul2A10 PRO 6 HD3 -0.02 0.31 0.31 -0.04 3.65 4.21 1ul2A10 ALA 7 H 0.08 0.10 -0.40 -0.55 8.40 7.64 1ul2A10 ALA 7 HA 0.03 0.12 0.46 -0.75 4.34 4.19 1ul2A10 ALA 7 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1ul2A10 CYS 8 H 0.06 0.24 -0.23 -0.55 8.50 8.02 1ul2A10 CYS 8 HA 0.00 0.10 0.48 -0.75 4.58 4.40 1ul2A10 CYS 8 HB2 -0.01 0.06 0.05 -0.04 2.97 3.03 1ul2A10 CYS 8 HB3 0.02 0.02 -0.17 -0.04 2.97 2.80 1ul2A10 ALA 9 H 0.04 0.63 0.04 -0.55 8.40 8.56 1ul2A10 ALA 9 HA 0.01 0.02 0.22 -0.75 4.34 3.84 1ul2A10 ALA 9 HB3 0.01 0.08 0.02 -0.04 1.41 1.48 1ul2A10 GLY 10 H 0.02 0.27 -0.62 -0.55 8.43 7.55 1ul2A10 GLY 10 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1ul2A10 GLY 10 HA3 0.02 0.12 0.27 -0.51 4.01 3.91 1ul2A10 ASN 11 H 0.02 0.37 -0.29 -0.55 8.53 8.08 1ul2A10 ASN 11 HA 0.04 0.14 0.78 -0.75 4.76 4.96 1ul2A10 ASN 11 HB2 0.01 0.10 0.11 -0.04 2.88 3.06 1ul2A10 ASN 11 HB3 0.02 -0.04 0.19 -0.04 2.79 2.91 1ul2A10 ASN 11 HD21 0.01 0.25 0.07 -0.04 7.03 7.33 1ul2A10 ASN 11 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.65 1ul2A10 ASN 12 H 0.02 0.31 -0.62 -0.55 8.53 7.70 1ul2A10 ASN 12 HA 0.04 0.10 0.78 -0.75 4.76 4.93 1ul2A10 ASN 12 HB2 0.01 0.11 -0.13 -0.04 2.88 2.83 1ul2A10 ASN 12 HB3 0.02 -0.15 0.09 -0.04 2.79 2.71 1ul2A10 ASN 12 HD21 0.01 0.35 -0.28 -0.04 7.03 7.07 1ul2A10 ASN 12 HD22 0.01 -0.05 -0.16 -0.04 7.74 7.49 1ul2A10 GLN 13 H 0.04 0.23 -0.08 -0.55 8.47 8.12 1ul2A10 GLN 13 HA -0.07 0.09 0.44 -0.75 4.36 4.06 1ul2A10 GLN 13 HB2 -0.15 -0.09 0.12 -0.04 2.15 1.99 1ul2A10 GLN 13 HB3 -0.30 -0.01 0.04 -0.04 2.02 1.71 1ul2A10 GLN 13 HG2 -0.05 -0.04 0.05 -0.04 2.40 2.32 1ul2A10 GLN 13 HG3 0.00 0.19 0.21 -0.04 2.39 2.75 1ul2A10 GLN 13 HE21 0.08 0.08 0.13 -0.04 6.97 7.23 1ul2A10 GLN 13 HE22 0.06 -0.07 0.06 -0.04 7.69 7.70 1ul2A10 HIS 14 H 0.19 0.06 -0.16 -0.55 8.41 7.95 1ul2A10 HIS 14 HA 0.00 0.21 0.70 -0.75 4.63 4.79 1ul2A10 HIS 14 HB2 0.00 0.02 -0.07 -0.04 3.26 3.17 1ul2A10 HIS 14 HB3 0.00 0.03 0.06 -0.04 3.20 3.25 1ul2A10 HIS 14 HD2 0.00 0.02 -0.03 -0.04 6.97 6.92 1ul2A10 HIS 14 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 1ul2A10 ILE 15 H 0.10 -0.13 -0.39 -0.55 8.25 7.28 1ul2A10 ILE 15 HA 0.05 0.11 0.48 -0.75 4.18 4.06 1ul2A10 ILE 15 HB 0.03 -0.01 0.10 -0.04 1.89 1.96 1ul2A10 ILE 15 HG12 0.05 -0.02 -0.01 -0.04 1.49 1.47 1ul2A10 ILE 15 HG13 0.07 -0.19 0.06 -0.04 1.21 1.11 1ul2A10 ILE 15 HG23 0.02 0.01 0.00 -0.04 0.93 0.91 1ul2A10 ILE 15 HD13 0.02 0.02 0.13 -0.04 0.88 1.01 1ul2A10 CYS 16 H 0.02 0.67 -0.10 -0.55 8.50 8.54 1ul2A10 CYS 16 HA 0.01 0.02 0.21 -0.75 4.58 4.06 1ul2A10 CYS 16 HB2 0.01 0.04 0.07 -0.04 2.97 3.04 1ul2A10 CYS 16 HB3 -0.00 0.07 0.04 -0.04 2.97 3.04