============================================================================= 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 -7.269 -4.808 1.857 -99.200 -91.000 HIS 14 0.900 6.486 5.016 -2.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A12 GLY 1 HA2 0.03 -0.07 0.19 -0.51 4.01 3.64 1ul2A12 GLY 1 HA3 0.05 0.04 0.20 -0.51 4.01 3.78 1ul2A12 CYS 2 H -0.00 0.16 0.11 -0.55 8.50 8.23 1ul2A12 CYS 2 HA -0.18 0.18 0.62 -0.75 4.58 4.44 1ul2A12 CYS 2 HB2 -0.07 0.07 0.09 -0.04 2.97 3.02 1ul2A12 CYS 2 HB3 -0.04 -0.02 0.12 -0.04 2.97 3.00 1ul2A12 CYS 3 H 0.01 0.11 0.03 -0.55 8.50 8.10 1ul2A12 CYS 3 HA 0.03 0.04 0.22 -0.75 4.58 4.11 1ul2A12 CYS 3 HB2 0.00 -0.04 0.08 -0.04 2.97 2.97 1ul2A12 CYS 3 HB3 0.02 0.07 -0.12 -0.04 2.97 2.90 1ul2A12 SER 4 H 0.12 0.02 -0.89 -0.55 8.46 7.15 1ul2A12 SER 4 HA 0.04 0.06 0.28 -0.75 4.49 4.11 1ul2A12 SER 4 HB2 0.15 0.18 -0.06 -0.04 3.95 4.17 1ul2A12 SER 4 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1ul2A12 HIS 5 H 0.29 0.47 -0.51 -0.55 8.41 8.11 1ul2A12 HIS 5 HA -0.00 0.23 0.83 -0.75 4.63 4.93 1ul2A12 HIS 5 HB2 -0.00 -0.08 0.14 -0.04 3.26 3.28 1ul2A12 HIS 5 HB3 0.00 -0.07 0.13 -0.04 3.20 3.22 1ul2A12 HIS 5 HD2 0.00 -0.04 0.03 -0.04 6.97 6.91 1ul2A12 HIS 5 HE1 -0.00 0.09 0.02 -0.04 7.75 7.81 1ul2A12 PRO 6 HA 0.03 0.14 0.38 -0.51 4.44 4.49 1ul2A12 PRO 6 HB2 0.03 0.02 0.01 -0.04 2.28 2.29 1ul2A12 PRO 6 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 1ul2A12 PRO 6 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 1ul2A12 PRO 6 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 1ul2A12 PRO 6 HD2 0.06 0.04 0.23 -0.04 3.68 3.98 1ul2A12 PRO 6 HD3 -0.01 0.27 0.30 -0.04 3.65 4.16 1ul2A12 ALA 7 H 0.08 0.15 -0.19 -0.55 8.40 7.90 1ul2A12 ALA 7 HA 0.03 0.13 0.44 -0.75 4.34 4.18 1ul2A12 ALA 7 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1ul2A12 CYS 8 H 0.06 0.15 -0.29 -0.55 8.50 7.87 1ul2A12 CYS 8 HA 0.00 0.09 0.47 -0.75 4.58 4.38 1ul2A12 CYS 8 HB2 -0.03 0.01 0.03 -0.04 2.97 2.94 1ul2A12 CYS 8 HB3 0.02 0.11 -0.23 -0.04 2.97 2.83 1ul2A12 ALA 9 H 0.04 0.45 -0.17 -0.55 8.40 8.17 1ul2A12 ALA 9 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1ul2A12 ALA 9 HB3 0.02 0.05 0.03 -0.04 1.41 1.46 1ul2A12 GLY 10 H 0.03 0.37 -0.30 -0.55 8.43 7.99 1ul2A12 GLY 10 HA2 0.02 0.04 0.40 -0.51 4.01 3.97 1ul2A12 GLY 10 HA3 0.02 0.07 0.31 -0.51 4.01 3.90 1ul2A12 ASN 11 H 0.03 0.16 -0.54 -0.55 8.53 7.63 1ul2A12 ASN 11 HA 0.04 0.17 0.80 -0.75 4.76 5.01 1ul2A12 ASN 11 HB2 0.02 0.02 0.03 -0.04 2.88 2.91 1ul2A12 ASN 11 HB3 0.02 0.06 0.06 -0.04 2.79 2.88 1ul2A12 ASN 11 HD21 0.02 0.02 -0.07 -0.04 7.03 6.96 1ul2A12 ASN 11 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 1ul2A12 ASN 12 H 0.03 0.30 -0.19 -0.55 8.53 8.12 1ul2A12 ASN 12 HA 0.10 0.15 0.85 -0.75 4.76 5.11 1ul2A12 ASN 12 HB2 -0.01 0.32 0.21 -0.04 2.88 3.36 1ul2A12 ASN 12 HB3 -0.07 -0.14 0.23 -0.04 2.79 2.77 1ul2A12 ASN 12 HD21 0.03 -0.06 -0.19 -0.04 7.03 6.77 1ul2A12 ASN 12 HD22 0.02 -0.01 -0.08 -0.04 7.74 7.63 1ul2A12 GLN 13 H 0.11 0.23 -0.56 -0.55 8.47 7.70 1ul2A12 GLN 13 HA 0.03 0.14 0.42 -0.75 4.36 4.19 1ul2A12 GLN 13 HB2 0.09 -0.10 0.05 -0.04 2.15 2.15 1ul2A12 GLN 13 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.00 1ul2A12 GLN 13 HG2 0.03 -0.03 0.03 -0.04 2.40 2.39 1ul2A12 GLN 13 HG3 0.05 0.02 -0.14 -0.04 2.39 2.27 1ul2A12 GLN 13 HE21 0.06 -0.09 -0.01 -0.04 6.97 6.89 1ul2A12 GLN 13 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 1ul2A12 HIS 14 H 0.32 0.12 -0.10 -0.55 8.41 8.20 1ul2A12 HIS 14 HA 0.00 0.09 0.31 -0.75 4.63 4.27 1ul2A12 HIS 14 HB2 0.00 0.03 0.02 -0.04 3.26 3.28 1ul2A12 HIS 14 HB3 0.00 -0.00 0.07 -0.04 3.20 3.23 1ul2A12 HIS 14 HD2 0.00 -0.04 0.01 -0.04 6.97 6.89 1ul2A12 HIS 14 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.67 1ul2A12 ILE 15 H -0.50 -0.03 -0.64 -0.55 8.25 6.53 1ul2A12 ILE 15 HA -0.30 0.04 0.38 -0.75 4.18 3.54 1ul2A12 ILE 15 HB -0.17 0.13 0.16 -0.04 1.89 1.97 1ul2A12 ILE 15 HG12 -1.31 -0.11 -0.02 -0.04 1.49 0.01 1ul2A12 ILE 15 HG13 -0.24 -0.02 0.07 -0.04 1.21 0.98 1ul2A12 ILE 15 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.70 1ul2A12 ILE 15 HD13 -0.17 0.00 -0.00 -0.04 0.88 0.68 1ul2A12 CYS 16 H -0.09 0.52 -0.02 -0.55 8.50 8.36 1ul2A12 CYS 16 HA -0.03 0.03 0.28 -0.75 4.58 4.10 1ul2A12 CYS 16 HB2 -0.02 0.14 0.13 -0.04 2.97 3.17 1ul2A12 CYS 16 HB3 -0.01 -0.00 0.06 -0.04 2.97 2.98