============================================================================= 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 -7.572 -4.528 1.719 -99.200 -91.000 HIS 14 0.900 7.886 5.170 -1.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A2 GLY 1 HA2 0.06 0.05 0.16 -0.51 4.01 3.77 1ul2A2 GLY 1 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67 1ul2A2 CYS 2 H -0.02 0.14 0.11 -0.55 8.50 8.18 1ul2A2 CYS 2 HA -0.38 0.17 0.59 -0.75 4.58 4.20 1ul2A2 CYS 2 HB2 -0.12 0.04 0.08 -0.04 2.97 2.93 1ul2A2 CYS 2 HB3 -0.05 -0.01 0.12 -0.04 2.97 2.98 1ul2A2 CYS 3 H 0.01 0.12 0.02 -0.55 8.50 8.11 1ul2A2 CYS 3 HA 0.03 -0.01 0.24 -0.75 4.58 4.09 1ul2A2 CYS 3 HB2 0.02 0.01 0.05 -0.04 2.97 3.01 1ul2A2 CYS 3 HB3 0.03 0.07 -0.08 -0.04 2.97 2.95 1ul2A2 SER 4 H 0.14 0.10 -0.89 -0.55 8.46 7.25 1ul2A2 SER 4 HA 0.04 0.06 0.34 -0.75 4.49 4.18 1ul2A2 SER 4 HB2 0.06 0.02 -0.03 -0.04 3.95 3.97 1ul2A2 SER 4 HB3 0.12 0.16 -0.07 -0.04 3.93 4.09 1ul2A2 HIS 5 H 0.29 0.63 -0.45 -0.55 8.41 8.33 1ul2A2 HIS 5 HA 0.00 0.22 0.84 -0.75 4.63 4.94 1ul2A2 HIS 5 HB2 0.00 0.02 0.09 -0.04 3.26 3.34 1ul2A2 HIS 5 HB3 0.00 -0.09 0.07 -0.04 3.20 3.14 1ul2A2 HIS 5 HD2 0.00 -0.05 0.01 -0.04 6.97 6.89 1ul2A2 HIS 5 HE1 0.00 0.07 0.02 -0.04 7.75 7.80 1ul2A2 PRO 6 HA 0.03 0.10 0.39 -0.51 4.44 4.45 1ul2A2 PRO 6 HB2 0.03 0.02 -0.00 -0.04 2.28 2.29 1ul2A2 PRO 6 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1ul2A2 PRO 6 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 1ul2A2 PRO 6 HG3 0.00 0.09 0.10 -0.04 2.03 2.19 1ul2A2 PRO 6 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 1ul2A2 PRO 6 HD3 -0.02 0.30 0.30 -0.04 3.65 4.19 1ul2A2 ALA 7 H 0.09 0.14 -0.48 -0.55 8.40 7.60 1ul2A2 ALA 7 HA 0.03 0.16 0.65 -0.75 4.34 4.42 1ul2A2 ALA 7 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1ul2A2 CYS 8 H 0.05 0.35 -0.44 -0.55 8.50 7.91 1ul2A2 CYS 8 HA 0.01 0.19 0.90 -0.75 4.58 4.92 1ul2A2 CYS 8 HB2 0.00 0.03 -0.14 -0.04 2.97 2.82 1ul2A2 CYS 8 HB3 0.03 0.08 -0.14 -0.04 2.97 2.91 1ul2A2 ALA 9 H 0.04 0.40 0.12 -0.55 8.40 8.42 1ul2A2 ALA 9 HA 0.03 0.06 0.37 -0.75 4.34 4.04 1ul2A2 ALA 9 HB3 0.03 0.09 0.03 -0.04 1.41 1.53 1ul2A2 GLY 10 H 0.03 0.14 -0.32 -0.55 8.43 7.73 1ul2A2 GLY 10 HA2 0.02 0.09 0.35 -0.51 4.01 3.96 1ul2A2 GLY 10 HA3 0.02 0.09 0.24 -0.51 4.01 3.85 1ul2A2 ASN 11 H 0.03 0.15 -0.38 -0.55 8.53 7.78 1ul2A2 ASN 11 HA 0.04 0.21 0.80 -0.75 4.76 5.06 1ul2A2 ASN 11 HB2 0.03 0.06 -0.01 -0.04 2.88 2.91 1ul2A2 ASN 11 HB3 0.04 0.01 0.07 -0.04 2.79 2.86 1ul2A2 ASN 11 HD21 0.02 0.04 -0.08 -0.04 7.03 6.96 1ul2A2 ASN 11 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 1ul2A2 ASN 12 H 0.04 0.20 -0.21 -0.55 8.53 8.02 1ul2A2 ASN 12 HA 0.04 0.11 0.82 -0.75 4.76 4.97 1ul2A2 ASN 12 HB2 0.01 0.16 0.10 -0.04 2.88 3.10 1ul2A2 ASN 12 HB3 -0.01 -0.15 0.17 -0.04 2.79 2.76 1ul2A2 ASN 12 HD21 0.02 0.30 0.14 -0.04 7.03 7.45 1ul2A2 ASN 12 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 1ul2A2 GLN 13 H 0.09 0.20 -0.60 -0.55 8.47 7.61 1ul2A2 GLN 13 HA 0.05 0.04 0.37 -0.75 4.36 4.07 1ul2A2 GLN 13 HB2 0.05 -0.03 0.01 -0.04 2.15 2.13 1ul2A2 GLN 13 HB3 0.04 0.16 0.09 -0.04 2.02 2.28 1ul2A2 GLN 13 HG2 0.10 -0.05 -0.07 -0.04 2.40 2.35 1ul2A2 GLN 13 HG3 0.08 -0.02 -0.11 -0.04 2.39 2.30 1ul2A2 GLN 13 HE21 -0.05 -0.04 0.02 -0.04 6.97 6.86 1ul2A2 GLN 13 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.63 1ul2A2 HIS 14 H 0.32 0.04 -0.31 -0.55 8.41 7.91 1ul2A2 HIS 14 HA 0.00 0.22 0.74 -0.75 4.63 4.84 1ul2A2 HIS 14 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 1ul2A2 HIS 14 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.12 1ul2A2 HIS 14 HD2 0.00 -0.02 0.06 -0.04 6.97 6.96 1ul2A2 HIS 14 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 1ul2A2 ILE 15 H -0.14 -0.11 -0.19 -0.55 8.25 7.26 1ul2A2 ILE 15 HA -0.39 0.08 0.42 -0.75 4.18 3.54 1ul2A2 ILE 15 HB -0.08 -0.08 0.15 -0.04 1.89 1.84 1ul2A2 ILE 15 HG12 -0.58 -0.01 0.06 -0.04 1.49 0.93 1ul2A2 ILE 15 HG13 -0.01 0.01 0.30 -0.04 1.21 1.46 1ul2A2 ILE 15 HG23 -0.11 0.01 -0.01 -0.04 0.93 0.77 1ul2A2 ILE 15 HD13 0.02 0.03 -0.01 -0.04 0.88 0.88 1ul2A2 CYS 16 H -0.04 0.52 -0.02 -0.55 8.50 8.41 1ul2A2 CYS 16 HA -0.03 0.00 0.19 -0.75 4.58 3.99 1ul2A2 CYS 16 HB2 -0.00 -0.05 0.07 -0.04 2.97 2.95 1ul2A2 CYS 16 HB3 0.00 0.09 0.01 -0.04 2.97 3.03