============================================================================= 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 -7.430 -4.343 1.441 -99.200 -91.000 HIS 14 0.900 7.722 4.199 -1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A18 GLY 1 HA2 0.04 0.05 0.13 -0.51 4.01 3.72 1ul2A18 GLY 1 HA3 0.02 -0.09 0.22 -0.51 4.01 3.66 1ul2A18 CYS 2 H -0.02 0.14 0.11 -0.55 8.50 8.18 1ul2A18 CYS 2 HA -0.34 0.18 0.58 -0.75 4.58 4.26 1ul2A18 CYS 2 HB2 -0.11 0.05 0.08 -0.04 2.97 2.95 1ul2A18 CYS 2 HB3 -0.06 -0.02 0.10 -0.04 2.97 2.96 1ul2A18 CYS 3 H 0.01 0.12 0.03 -0.55 8.50 8.11 1ul2A18 CYS 3 HA 0.02 -0.05 0.32 -0.75 4.58 4.11 1ul2A18 CYS 3 HB2 0.02 0.05 0.01 -0.04 2.97 3.01 1ul2A18 CYS 3 HB3 0.01 0.06 0.03 -0.04 2.97 3.03 1ul2A18 SER 4 H 0.13 0.08 -0.88 -0.55 8.46 7.25 1ul2A18 SER 4 HA 0.04 0.06 0.37 -0.75 4.49 4.20 1ul2A18 SER 4 HB2 0.13 0.27 -0.05 -0.04 3.95 4.26 1ul2A18 SER 4 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.86 1ul2A18 HIS 5 H 0.28 0.51 -0.45 -0.55 8.41 8.21 1ul2A18 HIS 5 HA -0.00 0.22 0.82 -0.75 4.63 4.92 1ul2A18 HIS 5 HB2 -0.00 0.00 0.07 -0.04 3.26 3.29 1ul2A18 HIS 5 HB3 -0.00 -0.08 0.11 -0.04 3.20 3.18 1ul2A18 HIS 5 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.89 1ul2A18 HIS 5 HE1 -0.00 0.09 0.01 -0.04 7.75 7.80 1ul2A18 PRO 6 HA 0.03 0.13 0.45 -0.51 4.44 4.53 1ul2A18 PRO 6 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 1ul2A18 PRO 6 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 1ul2A18 PRO 6 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1ul2A18 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.17 1ul2A18 PRO 6 HD2 0.08 0.09 0.24 -0.04 3.68 4.05 1ul2A18 PRO 6 HD3 -0.01 0.24 0.23 -0.04 3.65 4.07 1ul2A18 ALA 7 H 0.08 0.16 -0.24 -0.55 8.40 7.86 1ul2A18 ALA 7 HA 0.02 0.19 0.65 -0.75 4.34 4.44 1ul2A18 ALA 7 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1ul2A18 CYS 8 H 0.04 0.21 -0.68 -0.55 8.50 7.52 1ul2A18 CYS 8 HA -0.01 0.22 0.85 -0.75 4.58 4.88 1ul2A18 CYS 8 HB2 -0.02 0.01 -0.18 -0.04 2.97 2.75 1ul2A18 CYS 8 HB3 0.02 0.04 -0.08 -0.04 2.97 2.91 1ul2A18 ALA 9 H 0.03 0.57 0.17 -0.55 8.40 8.62 1ul2A18 ALA 9 HA -0.01 0.00 0.28 -0.75 4.34 3.86 1ul2A18 ALA 9 HB3 0.02 0.07 0.10 -0.04 1.41 1.56 1ul2A18 GLY 10 H 0.02 0.10 -0.46 -0.55 8.43 7.54 1ul2A18 GLY 10 HA2 0.02 0.07 0.35 -0.51 4.01 3.95 1ul2A18 GLY 10 HA3 0.02 0.13 0.25 -0.51 4.01 3.89 1ul2A18 ASN 11 H 0.00 0.26 -0.33 -0.55 8.53 7.91 1ul2A18 ASN 11 HA 0.03 0.18 0.80 -0.75 4.76 5.03 1ul2A18 ASN 11 HB2 -0.01 0.08 0.01 -0.04 2.88 2.92 1ul2A18 ASN 11 HB3 0.01 -0.02 0.08 -0.04 2.79 2.82 1ul2A18 ASN 11 HD21 0.00 0.08 -0.05 -0.04 7.03 7.02 1ul2A18 ASN 11 HD22 0.01 -0.00 -0.05 -0.04 7.74 7.65 1ul2A18 ASN 12 H -0.03 0.41 -0.13 -0.55 8.53 8.24 1ul2A18 ASN 12 HA -0.21 0.10 0.80 -0.75 4.76 4.70 1ul2A18 ASN 12 HB2 -0.04 0.06 -0.11 -0.04 2.88 2.75 1ul2A18 ASN 12 HB3 -0.08 -0.19 0.14 -0.04 2.79 2.62 1ul2A18 ASN 12 HD21 -0.04 0.47 0.06 -0.04 7.03 7.48 1ul2A18 ASN 12 HD22 -0.04 -0.01 -0.06 -0.04 7.74 7.59 1ul2A18 GLN 13 H 0.00 0.21 -0.62 -0.55 8.47 7.52 1ul2A18 GLN 13 HA 0.01 0.08 0.36 -0.75 4.36 4.06 1ul2A18 GLN 13 HB2 0.06 -0.02 -0.01 -0.04 2.15 2.15 1ul2A18 GLN 13 HB3 0.04 0.12 0.09 -0.04 2.02 2.23 1ul2A18 GLN 13 HG2 0.22 -0.25 -0.03 -0.04 2.40 2.29 1ul2A18 GLN 13 HG3 0.15 -0.02 -0.05 -0.04 2.39 2.44 1ul2A18 GLN 13 HE21 0.04 -0.08 0.04 -0.04 6.97 6.93 1ul2A18 GLN 13 HE22 0.04 -0.00 0.10 -0.04 7.69 7.79 1ul2A18 HIS 14 H -0.05 0.02 -0.33 -0.55 8.41 7.51 1ul2A18 HIS 14 HA 0.00 0.22 0.77 -0.75 4.63 4.87 1ul2A18 HIS 14 HB2 0.00 0.03 0.01 -0.04 3.26 3.26 1ul2A18 HIS 14 HB3 0.00 0.00 -0.04 -0.04 3.20 3.12 1ul2A18 HIS 14 HD2 0.00 0.02 -0.16 -0.04 6.97 6.78 1ul2A18 HIS 14 HE1 0.00 0.05 0.06 -0.04 7.75 7.82 1ul2A18 ILE 15 H -0.64 -0.12 -0.17 -0.55 8.25 6.78 1ul2A18 ILE 15 HA -0.19 0.08 0.41 -0.75 4.18 3.73 1ul2A18 ILE 15 HB -0.18 -0.09 0.14 -0.04 1.89 1.71 1ul2A18 ILE 15 HG12 -0.66 0.00 0.07 -0.04 1.49 0.86 1ul2A18 ILE 15 HG13 -0.65 -0.02 0.28 -0.04 1.21 0.79 1ul2A18 ILE 15 HG23 -0.10 0.01 -0.03 -0.04 0.93 0.77 1ul2A18 ILE 15 HD13 -0.12 0.04 -0.02 -0.04 0.88 0.74 1ul2A18 CYS 16 H -0.11 0.43 -0.04 -0.55 8.50 8.24 1ul2A18 CYS 16 HA -0.04 0.01 0.20 -0.75 4.58 4.00 1ul2A18 CYS 16 HB2 -0.04 -0.08 0.06 -0.04 2.97 2.87 1ul2A18 CYS 16 HB3 -0.02 0.12 0.01 -0.04 2.97 3.04