============================================================================= 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 -6.972 -4.565 0.799 -99.200 -91.000 HIS 14 0.900 6.672 4.730 -2.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A16 GLY 1 HA2 0.06 0.05 0.18 -0.51 4.01 3.78 1ul2A16 GLY 1 HA3 0.02 -0.05 0.22 -0.51 4.01 3.69 1ul2A16 CYS 2 H -0.02 0.16 0.11 -0.55 8.50 8.20 1ul2A16 CYS 2 HA -0.33 0.13 0.56 -0.75 4.58 4.19 1ul2A16 CYS 2 HB2 -0.10 0.03 0.11 -0.04 2.97 2.97 1ul2A16 CYS 2 HB3 -0.06 0.02 0.08 -0.04 2.97 2.97 1ul2A16 CYS 3 H 0.00 0.12 -0.00 -0.55 8.50 8.07 1ul2A16 CYS 3 HA 0.01 0.06 0.30 -0.75 4.58 4.19 1ul2A16 CYS 3 HB2 0.01 -0.02 0.07 -0.04 2.97 2.99 1ul2A16 CYS 3 HB3 0.01 0.08 -0.07 -0.04 2.97 2.95 1ul2A16 SER 4 H 0.13 0.09 -0.88 -0.55 8.46 7.26 1ul2A16 SER 4 HA 0.04 0.06 0.35 -0.75 4.49 4.18 1ul2A16 SER 4 HB2 0.08 0.08 -0.05 -0.04 3.95 4.02 1ul2A16 SER 4 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 1ul2A16 HIS 5 H 0.28 0.50 -0.48 -0.55 8.41 8.16 1ul2A16 HIS 5 HA -0.00 0.21 0.84 -0.75 4.63 4.93 1ul2A16 HIS 5 HB2 -0.01 -0.05 0.16 -0.04 3.26 3.33 1ul2A16 HIS 5 HB3 -0.00 -0.11 0.14 -0.04 3.20 3.18 1ul2A16 HIS 5 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.90 1ul2A16 HIS 5 HE1 -0.00 0.05 -0.00 -0.04 7.75 7.75 1ul2A16 PRO 6 HA 0.03 0.18 0.45 -0.51 4.44 4.59 1ul2A16 PRO 6 HB2 0.02 0.03 0.00 -0.04 2.28 2.29 1ul2A16 PRO 6 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1ul2A16 PRO 6 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1ul2A16 PRO 6 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 1ul2A16 PRO 6 HD2 0.05 0.05 0.27 -0.04 3.68 4.01 1ul2A16 PRO 6 HD3 -0.01 0.28 0.25 -0.04 3.65 4.12 1ul2A16 ALA 7 H 0.07 0.16 -0.08 -0.55 8.40 8.01 1ul2A16 ALA 7 HA 0.02 0.16 0.55 -0.75 4.34 4.32 1ul2A16 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.48 1ul2A16 CYS 8 H 0.06 0.11 -0.28 -0.55 8.50 7.84 1ul2A16 CYS 8 HA -0.02 0.07 0.42 -0.75 4.58 4.30 1ul2A16 CYS 8 HB2 -0.08 -0.04 0.08 -0.04 2.97 2.89 1ul2A16 CYS 8 HB3 0.01 0.31 -0.04 -0.04 2.97 3.21 1ul2A16 ALA 9 H 0.02 0.30 -0.36 -0.55 8.40 7.81 1ul2A16 ALA 9 HA -0.01 0.10 0.30 -0.75 4.34 3.97 1ul2A16 ALA 9 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 1ul2A16 GLY 10 H 0.01 0.19 -0.48 -0.55 8.43 7.61 1ul2A16 GLY 10 HA2 0.02 0.06 0.36 -0.51 4.01 3.94 1ul2A16 GLY 10 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 1ul2A16 ASN 11 H 0.01 0.20 -0.44 -0.55 8.53 7.75 1ul2A16 ASN 11 HA 0.03 0.17 0.81 -0.75 4.76 5.02 1ul2A16 ASN 11 HB2 0.00 0.04 0.04 -0.04 2.88 2.92 1ul2A16 ASN 11 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1ul2A16 ASN 11 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 1ul2A16 ASN 11 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1ul2A16 ASN 12 H -0.01 0.44 -0.11 -0.55 8.53 8.31 1ul2A16 ASN 12 HA -0.13 0.13 0.82 -0.75 4.76 4.82 1ul2A16 ASN 12 HB2 -0.06 0.13 0.13 -0.04 2.88 3.04 1ul2A16 ASN 12 HB3 -0.13 -0.11 0.16 -0.04 2.79 2.67 1ul2A16 ASN 12 HD21 -0.03 0.62 0.21 -0.04 7.03 7.79 1ul2A16 ASN 12 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.59 1ul2A16 GLN 13 H 0.03 0.23 -0.60 -0.55 8.47 7.58 1ul2A16 GLN 13 HA -0.00 0.13 0.42 -0.75 4.36 4.16 1ul2A16 GLN 13 HB2 0.10 -0.12 0.09 -0.04 2.15 2.19 1ul2A16 GLN 13 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.99 1ul2A16 GLN 13 HG2 0.02 -0.01 0.01 -0.04 2.40 2.38 1ul2A16 GLN 13 HG3 0.03 0.09 -0.08 -0.04 2.39 2.40 1ul2A16 GLN 13 HE21 0.06 -0.02 0.03 -0.04 6.97 7.00 1ul2A16 GLN 13 HE22 0.03 -0.06 0.04 -0.04 7.69 7.66 1ul2A16 HIS 14 H 0.24 0.13 -0.04 -0.55 8.41 8.20 1ul2A16 HIS 14 HA 0.00 0.08 0.29 -0.75 4.63 4.25 1ul2A16 HIS 14 HB2 0.00 0.04 0.01 -0.04 3.26 3.27 1ul2A16 HIS 14 HB3 0.00 -0.00 0.08 -0.04 3.20 3.24 1ul2A16 HIS 14 HD2 -0.00 0.02 -0.15 -0.04 6.97 6.80 1ul2A16 HIS 14 HE1 -0.00 0.09 0.05 -0.04 7.75 7.85 1ul2A16 ILE 15 H -0.64 -0.05 -0.74 -0.55 8.25 6.27 1ul2A16 ILE 15 HA -0.19 0.03 0.36 -0.75 4.18 3.63 1ul2A16 ILE 15 HB -0.19 0.13 0.12 -0.04 1.89 1.91 1ul2A16 ILE 15 HG12 -1.14 -0.10 -0.04 -0.04 1.49 0.17 1ul2A16 ILE 15 HG13 -0.33 -0.03 0.05 -0.04 1.21 0.86 1ul2A16 ILE 15 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.70 1ul2A16 ILE 15 HD13 -0.11 0.00 -0.01 -0.04 0.88 0.72 1ul2A16 CYS 16 H -0.11 0.53 -0.03 -0.55 8.50 8.35 1ul2A16 CYS 16 HA -0.03 -0.00 0.24 -0.75 4.58 4.03 1ul2A16 CYS 16 HB2 -0.04 0.10 0.14 -0.04 2.97 3.13 1ul2A16 CYS 16 HB3 -0.02 0.03 0.10 -0.04 2.97 3.03