============================================================================= 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 -7.306 -4.802 1.424 -99.200 -91.000 HIS 14 0.900 6.736 4.571 -2.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A3 GLY 1 HA2 0.07 0.04 0.20 -0.51 4.01 3.80 1ul2A3 GLY 1 HA3 0.03 0.03 0.14 -0.51 4.01 3.70 1ul2A3 CYS 2 H -0.02 0.22 0.11 -0.55 8.50 8.27 1ul2A3 CYS 2 HA -0.30 0.13 0.56 -0.75 4.58 4.22 1ul2A3 CYS 2 HB2 -0.10 0.04 0.11 -0.04 2.97 2.98 1ul2A3 CYS 2 HB3 -0.05 0.01 0.11 -0.04 2.97 3.00 1ul2A3 CYS 3 H 0.01 0.17 0.00 -0.55 8.50 8.13 1ul2A3 CYS 3 HA 0.02 0.03 0.30 -0.75 4.58 4.17 1ul2A3 CYS 3 HB2 -0.00 -0.02 0.08 -0.04 2.97 2.98 1ul2A3 CYS 3 HB3 0.02 0.06 -0.05 -0.04 2.97 2.95 1ul2A3 SER 4 H 0.13 0.08 -0.86 -0.55 8.46 7.25 1ul2A3 SER 4 HA 0.03 0.07 0.34 -0.75 4.49 4.18 1ul2A3 SER 4 HB2 0.08 -0.02 -0.02 -0.04 3.95 3.95 1ul2A3 SER 4 HB3 0.05 0.06 -0.06 -0.04 3.93 3.93 1ul2A3 HIS 5 H 0.28 0.48 -0.48 -0.55 8.41 8.15 1ul2A3 HIS 5 HA -0.00 0.22 0.83 -0.75 4.63 4.92 1ul2A3 HIS 5 HB2 -0.01 -0.05 0.15 -0.04 3.26 3.31 1ul2A3 HIS 5 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.20 1ul2A3 HIS 5 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.91 1ul2A3 HIS 5 HE1 -0.00 0.04 0.00 -0.04 7.75 7.74 1ul2A3 PRO 6 HA 0.03 0.17 0.39 -0.51 4.44 4.52 1ul2A3 PRO 6 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1ul2A3 PRO 6 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 1ul2A3 PRO 6 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1ul2A3 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1ul2A3 PRO 6 HD2 0.07 0.06 0.26 -0.04 3.68 4.03 1ul2A3 PRO 6 HD3 -0.01 0.26 0.23 -0.04 3.65 4.09 1ul2A3 ALA 7 H 0.08 0.15 -0.13 -0.55 8.40 7.94 1ul2A3 ALA 7 HA 0.02 0.14 0.49 -0.75 4.34 4.24 1ul2A3 ALA 7 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 1ul2A3 CYS 8 H 0.05 0.14 -0.34 -0.55 8.50 7.80 1ul2A3 CYS 8 HA -0.02 0.08 0.49 -0.75 4.58 4.38 1ul2A3 CYS 8 HB2 -0.03 0.03 0.05 -0.04 2.97 2.98 1ul2A3 CYS 8 HB3 0.01 0.14 -0.14 -0.04 2.97 2.94 1ul2A3 ALA 9 H 0.02 0.43 -0.15 -0.55 8.40 8.16 1ul2A3 ALA 9 HA -0.01 0.08 0.39 -0.75 4.34 4.04 1ul2A3 ALA 9 HB3 0.01 0.07 0.06 -0.04 1.41 1.51 1ul2A3 GLY 10 H 0.01 0.06 -0.94 -0.55 8.43 7.01 1ul2A3 GLY 10 HA2 0.01 0.12 0.53 -0.51 4.01 4.16 1ul2A3 GLY 10 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 1ul2A3 ASN 11 H 0.01 0.21 -0.07 -0.55 8.53 8.14 1ul2A3 ASN 11 HA 0.04 0.21 0.82 -0.75 4.76 5.07 1ul2A3 ASN 11 HB2 0.02 0.04 0.08 -0.04 2.88 2.97 1ul2A3 ASN 11 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 1ul2A3 ASN 11 HD21 0.01 0.14 0.09 -0.04 7.03 7.23 1ul2A3 ASN 11 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1ul2A3 ASN 12 H -0.01 0.24 -0.12 -0.55 8.53 8.10 1ul2A3 ASN 12 HA -0.11 0.15 0.79 -0.75 4.76 4.83 1ul2A3 ASN 12 HB2 -0.06 0.37 0.22 -0.04 2.88 3.37 1ul2A3 ASN 12 HB3 -0.16 -0.14 0.22 -0.04 2.79 2.67 1ul2A3 ASN 12 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.97 1ul2A3 ASN 12 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 1ul2A3 GLN 13 H 0.05 0.29 -0.76 -0.55 8.47 7.50 1ul2A3 GLN 13 HA -0.01 0.14 0.35 -0.75 4.36 4.09 1ul2A3 GLN 13 HB2 0.03 -0.00 0.00 -0.04 2.15 2.14 1ul2A3 GLN 13 HB3 0.03 0.20 -0.00 -0.04 2.02 2.21 1ul2A3 GLN 13 HG2 0.14 -0.17 -0.05 -0.04 2.40 2.27 1ul2A3 GLN 13 HG3 0.06 -0.00 -0.07 -0.04 2.39 2.34 1ul2A3 GLN 13 HE21 0.22 -0.15 0.03 -0.04 6.97 7.03 1ul2A3 GLN 13 HE22 0.08 0.02 0.10 -0.04 7.69 7.86 1ul2A3 HIS 14 H 0.12 0.07 -0.27 -0.55 8.41 7.79 1ul2A3 HIS 14 HA 0.00 0.15 0.46 -0.75 4.63 4.49 1ul2A3 HIS 14 HB2 0.00 0.03 0.00 -0.04 3.26 3.26 1ul2A3 HIS 14 HB3 0.00 0.00 0.03 -0.04 3.20 3.20 1ul2A3 HIS 14 HD2 0.00 0.03 -0.17 -0.04 6.97 6.78 1ul2A3 HIS 14 HE1 -0.00 0.05 0.05 -0.04 7.75 7.80 1ul2A3 ILE 15 H -0.71 -0.04 -0.35 -0.55 8.25 6.60 1ul2A3 ILE 15 HA -0.18 0.06 0.38 -0.75 4.18 3.69 1ul2A3 ILE 15 HB -0.21 0.05 0.16 -0.04 1.89 1.84 1ul2A3 ILE 15 HG12 -1.32 -0.10 0.04 -0.04 1.49 0.07 1ul2A3 ILE 15 HG13 -0.35 -0.02 0.08 -0.04 1.21 0.88 1ul2A3 ILE 15 HG23 -0.09 -0.00 -0.07 -0.04 0.93 0.72 1ul2A3 ILE 15 HD13 -0.07 0.01 0.00 -0.04 0.88 0.78 1ul2A3 CYS 16 H -0.12 0.42 -0.09 -0.55 8.50 8.17 1ul2A3 CYS 16 HA -0.04 0.07 0.28 -0.75 4.58 4.14 1ul2A3 CYS 16 HB2 -0.04 0.12 0.07 -0.04 2.97 3.08 1ul2A3 CYS 16 HB3 -0.02 0.02 0.04 -0.04 2.97 2.97