============================================================================= 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 -7.073 -4.277 0.551 -99.200 -91.000 HIS 14 0.900 6.680 4.247 -2.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A5 GLY 1 HA2 0.03 0.04 0.13 -0.51 4.01 3.70 1ul2A5 GLY 1 HA3 0.02 -0.07 0.19 -0.51 4.01 3.65 1ul2A5 CYS 2 H -0.03 0.15 0.10 -0.55 8.50 8.17 1ul2A5 CYS 2 HA -0.39 0.16 0.50 -0.75 4.58 4.10 1ul2A5 CYS 2 HB2 -0.12 0.05 0.10 -0.04 2.97 2.96 1ul2A5 CYS 2 HB3 -0.07 -0.01 0.09 -0.04 2.97 2.93 1ul2A5 CYS 3 H -0.00 0.10 -0.03 -0.55 8.50 8.03 1ul2A5 CYS 3 HA 0.01 -0.00 0.35 -0.75 4.58 4.18 1ul2A5 CYS 3 HB2 -0.00 -0.03 0.09 -0.04 2.97 2.99 1ul2A5 CYS 3 HB3 0.02 0.09 -0.08 -0.04 2.97 2.95 1ul2A5 SER 4 H 0.13 0.11 -0.89 -0.55 8.46 7.26 1ul2A5 SER 4 HA 0.04 0.05 0.38 -0.75 4.49 4.21 1ul2A5 SER 4 HB2 0.14 0.35 0.02 -0.04 3.95 4.42 1ul2A5 SER 4 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.88 1ul2A5 HIS 5 H 0.27 0.53 -0.43 -0.55 8.41 8.24 1ul2A5 HIS 5 HA -0.00 0.21 0.84 -0.75 4.63 4.93 1ul2A5 HIS 5 HB2 -0.00 -0.01 0.09 -0.04 3.26 3.30 1ul2A5 HIS 5 HB3 -0.00 -0.10 0.08 -0.04 3.20 3.13 1ul2A5 HIS 5 HD2 -0.00 -0.04 0.00 -0.04 6.97 6.88 1ul2A5 HIS 5 HE1 -0.00 0.06 -0.05 -0.04 7.75 7.71 1ul2A5 PRO 6 HA 0.03 0.14 0.47 -0.51 4.44 4.58 1ul2A5 PRO 6 HB2 0.02 0.04 0.01 -0.04 2.28 2.30 1ul2A5 PRO 6 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1ul2A5 PRO 6 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 1ul2A5 PRO 6 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1ul2A5 PRO 6 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 1ul2A5 PRO 6 HD3 -0.01 0.27 0.24 -0.04 3.65 4.10 1ul2A5 ALA 7 H 0.08 0.18 -0.15 -0.55 8.40 7.96 1ul2A5 ALA 7 HA 0.03 0.19 0.65 -0.75 4.34 4.45 1ul2A5 ALA 7 HB3 0.03 0.02 0.09 -0.04 1.41 1.52 1ul2A5 CYS 8 H 0.05 0.22 -0.72 -0.55 8.50 7.49 1ul2A5 CYS 8 HA -0.01 0.22 0.89 -0.75 4.58 4.93 1ul2A5 CYS 8 HB2 -0.06 -0.01 -0.07 -0.04 2.97 2.79 1ul2A5 CYS 8 HB3 0.02 0.21 0.09 -0.04 2.97 3.25 1ul2A5 ALA 9 H 0.02 0.48 0.11 -0.55 8.40 8.46 1ul2A5 ALA 9 HA -0.01 0.06 0.20 -0.75 4.34 3.84 1ul2A5 ALA 9 HB3 0.01 0.08 0.08 -0.04 1.41 1.55 1ul2A5 GLY 10 H 0.02 0.10 -0.45 -0.55 8.43 7.55 1ul2A5 GLY 10 HA2 0.02 0.08 0.34 -0.51 4.01 3.93 1ul2A5 GLY 10 HA3 0.02 0.10 0.22 -0.51 4.01 3.84 1ul2A5 ASN 11 H 0.01 0.19 -0.45 -0.55 8.53 7.75 1ul2A5 ASN 11 HA 0.04 0.18 0.80 -0.75 4.76 5.03 1ul2A5 ASN 11 HB2 0.02 0.06 0.03 -0.04 2.88 2.95 1ul2A5 ASN 11 HB3 0.03 -0.01 -0.04 -0.04 2.79 2.73 1ul2A5 ASN 11 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 1ul2A5 ASN 11 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 1ul2A5 ASN 12 H -0.00 0.64 0.00 -0.55 8.53 8.62 1ul2A5 ASN 12 HA -0.12 0.14 0.78 -0.75 4.76 4.80 1ul2A5 ASN 12 HB2 -0.06 0.02 -0.03 -0.04 2.88 2.77 1ul2A5 ASN 12 HB3 -0.15 -0.10 0.16 -0.04 2.79 2.66 1ul2A5 ASN 12 HD21 -0.02 0.64 0.16 -0.04 7.03 7.77 1ul2A5 ASN 12 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 1ul2A5 GLN 13 H 0.05 0.23 -0.72 -0.55 8.47 7.48 1ul2A5 GLN 13 HA -0.00 0.06 0.41 -0.75 4.36 4.07 1ul2A5 GLN 13 HB2 0.03 -0.03 0.00 -0.04 2.15 2.12 1ul2A5 GLN 13 HB3 0.04 0.18 0.06 -0.04 2.02 2.25 1ul2A5 GLN 13 HG2 0.14 -0.07 -0.01 -0.04 2.40 2.43 1ul2A5 GLN 13 HG3 0.10 0.01 -0.15 -0.04 2.39 2.31 1ul2A5 GLN 13 HE21 0.06 -0.02 0.03 -0.04 6.97 7.00 1ul2A5 GLN 13 HE22 0.03 -0.03 0.03 -0.04 7.69 7.67 1ul2A5 HIS 14 H 0.18 0.07 -0.20 -0.55 8.41 7.92 1ul2A5 HIS 14 HA 0.00 0.13 0.41 -0.75 4.63 4.42 1ul2A5 HIS 14 HB2 -0.00 0.02 0.01 -0.04 3.26 3.25 1ul2A5 HIS 14 HB3 0.00 -0.02 0.05 -0.04 3.20 3.19 1ul2A5 HIS 14 HD2 -0.00 0.02 -0.15 -0.04 6.97 6.79 1ul2A5 HIS 14 HE1 -0.00 0.05 0.06 -0.04 7.75 7.81 1ul2A5 ILE 15 H -0.71 -0.08 -0.41 -0.55 8.25 6.50 1ul2A5 ILE 15 HA -0.20 0.02 0.38 -0.75 4.18 3.63 1ul2A5 ILE 15 HB -0.22 0.03 0.15 -0.04 1.89 1.81 1ul2A5 ILE 15 HG12 -1.34 -0.08 0.03 -0.04 1.49 0.06 1ul2A5 ILE 15 HG13 -0.36 -0.04 0.07 -0.04 1.21 0.85 1ul2A5 ILE 15 HG23 -0.10 -0.02 -0.08 -0.04 0.93 0.69 1ul2A5 ILE 15 HD13 -0.09 0.00 -0.00 -0.04 0.88 0.75 1ul2A5 CYS 16 H -0.12 0.42 -0.07 -0.55 8.50 8.18 1ul2A5 CYS 16 HA -0.04 0.02 0.20 -0.75 4.58 4.00 1ul2A5 CYS 16 HB2 -0.05 0.01 0.08 -0.04 2.97 2.98 1ul2A5 CYS 16 HB3 -0.02 0.08 0.06 -0.04 2.97 3.04