============================================================================= 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 -7.232 -4.539 1.299 -99.200 -91.000 HIS 14 0.900 7.754 4.672 -1.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A8 GLY 1 HA2 0.02 -0.07 0.21 -0.51 4.01 3.66 1ul2A8 GLY 1 HA3 0.06 0.03 0.18 -0.51 4.01 3.77 1ul2A8 CYS 2 H -0.02 0.17 0.11 -0.55 8.50 8.21 1ul2A8 CYS 2 HA -0.34 0.16 0.54 -0.75 4.58 4.18 1ul2A8 CYS 2 HB2 -0.10 0.07 0.11 -0.04 2.97 3.01 1ul2A8 CYS 2 HB3 -0.06 -0.01 0.08 -0.04 2.97 2.94 1ul2A8 CYS 3 H 0.01 0.12 -0.01 -0.55 8.50 8.07 1ul2A8 CYS 3 HA 0.02 0.00 0.33 -0.75 4.58 4.18 1ul2A8 CYS 3 HB2 0.02 0.02 -0.01 -0.04 2.97 2.96 1ul2A8 CYS 3 HB3 0.01 0.08 0.03 -0.04 2.97 3.05 1ul2A8 SER 4 H 0.13 0.06 -0.88 -0.55 8.46 7.23 1ul2A8 SER 4 HA 0.04 0.07 0.37 -0.75 4.49 4.21 1ul2A8 SER 4 HB2 0.14 0.29 0.01 -0.04 3.95 4.35 1ul2A8 SER 4 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.90 1ul2A8 HIS 5 H 0.28 0.50 -0.44 -0.55 8.41 8.20 1ul2A8 HIS 5 HA -0.00 0.23 0.84 -0.75 4.63 4.94 1ul2A8 HIS 5 HB2 -0.00 -0.06 0.17 -0.04 3.26 3.32 1ul2A8 HIS 5 HB3 -0.00 -0.09 0.14 -0.04 3.20 3.21 1ul2A8 HIS 5 HD2 -0.00 -0.05 0.03 -0.04 6.97 6.91 1ul2A8 HIS 5 HE1 -0.00 0.08 -0.02 -0.04 7.75 7.76 1ul2A8 PRO 6 HA 0.03 0.15 0.41 -0.51 4.44 4.52 1ul2A8 PRO 6 HB2 0.02 0.04 -0.01 -0.04 2.28 2.29 1ul2A8 PRO 6 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 1ul2A8 PRO 6 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 1ul2A8 PRO 6 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1ul2A8 PRO 6 HD2 0.06 0.06 0.27 -0.04 3.68 4.03 1ul2A8 PRO 6 HD3 -0.01 0.26 0.24 -0.04 3.65 4.10 1ul2A8 ALA 7 H 0.08 0.14 -0.13 -0.55 8.40 7.94 1ul2A8 ALA 7 HA 0.02 0.16 0.50 -0.75 4.34 4.27 1ul2A8 ALA 7 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1ul2A8 CYS 8 H 0.06 0.08 -0.35 -0.55 8.50 7.74 1ul2A8 CYS 8 HA -0.02 0.12 0.50 -0.75 4.58 4.43 1ul2A8 CYS 8 HB2 -0.05 -0.00 0.07 -0.04 2.97 2.95 1ul2A8 CYS 8 HB3 0.01 0.12 -0.04 -0.04 2.97 3.01 1ul2A8 ALA 9 H 0.03 0.56 0.04 -0.55 8.40 8.49 1ul2A8 ALA 9 HA -0.00 -0.04 0.25 -0.75 4.34 3.80 1ul2A8 ALA 9 HB3 0.02 0.11 0.04 -0.04 1.41 1.54 1ul2A8 GLY 10 H 0.02 0.13 -0.94 -0.55 8.43 7.10 1ul2A8 GLY 10 HA2 0.02 0.03 0.32 -0.51 4.01 3.87 1ul2A8 GLY 10 HA3 0.02 0.11 0.23 -0.51 4.01 3.85 1ul2A8 ASN 11 H 0.01 0.46 -0.24 -0.55 8.53 8.21 1ul2A8 ASN 11 HA 0.03 0.16 0.83 -0.75 4.76 5.03 1ul2A8 ASN 11 HB2 -0.01 0.05 0.05 -0.04 2.88 2.93 1ul2A8 ASN 11 HB3 0.01 -0.04 0.12 -0.04 2.79 2.85 1ul2A8 ASN 11 HD21 -0.00 0.10 0.15 -0.04 7.03 7.25 1ul2A8 ASN 11 HD22 0.01 -0.02 0.06 -0.04 7.74 7.74 1ul2A8 ASN 12 H -0.01 0.32 -0.20 -0.55 8.53 8.10 1ul2A8 ASN 12 HA -0.16 0.10 0.80 -0.75 4.76 4.75 1ul2A8 ASN 12 HB2 -0.03 0.05 -0.04 -0.04 2.88 2.81 1ul2A8 ASN 12 HB3 -0.07 -0.17 0.13 -0.04 2.79 2.63 1ul2A8 ASN 12 HD21 -0.03 0.55 0.04 -0.04 7.03 7.56 1ul2A8 ASN 12 HD22 -0.04 -0.03 -0.08 -0.04 7.74 7.56 1ul2A8 GLN 13 H 0.03 0.23 -0.62 -0.55 8.47 7.56 1ul2A8 GLN 13 HA 0.03 0.09 0.34 -0.75 4.36 4.06 1ul2A8 GLN 13 HB2 0.13 -0.07 0.02 -0.04 2.15 2.20 1ul2A8 GLN 13 HB3 0.06 -0.01 0.02 -0.04 2.02 2.05 1ul2A8 GLN 13 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 1ul2A8 GLN 13 HG3 0.04 0.17 -0.02 -0.04 2.39 2.53 1ul2A8 GLN 13 HE21 0.03 -0.05 0.05 -0.04 6.97 6.95 1ul2A8 GLN 13 HE22 0.03 -0.05 0.03 -0.04 7.69 7.66 1ul2A8 HIS 14 H 0.07 0.02 -0.29 -0.55 8.41 7.67 1ul2A8 HIS 14 HA 0.00 0.23 0.78 -0.75 4.63 4.89 1ul2A8 HIS 14 HB2 0.00 0.03 0.01 -0.04 3.26 3.26 1ul2A8 HIS 14 HB3 0.00 0.00 -0.03 -0.04 3.20 3.13 1ul2A8 HIS 14 HD2 0.00 0.02 -0.14 -0.04 6.97 6.80 1ul2A8 HIS 14 HE1 0.00 0.05 0.06 -0.04 7.75 7.81 1ul2A8 ILE 15 H -0.59 -0.11 -0.16 -0.55 8.25 6.84 1ul2A8 ILE 15 HA -0.26 0.08 0.39 -0.75 4.18 3.64 1ul2A8 ILE 15 HB -0.17 -0.09 0.11 -0.04 1.89 1.70 1ul2A8 ILE 15 HG12 -0.74 -0.00 0.07 -0.04 1.49 0.78 1ul2A8 ILE 15 HG13 -0.52 -0.02 0.28 -0.04 1.21 0.92 1ul2A8 ILE 15 HG23 -0.11 0.00 -0.02 -0.04 0.93 0.76 1ul2A8 ILE 15 HD13 -0.11 0.01 -0.02 -0.04 0.88 0.73 1ul2A8 CYS 16 H -0.10 0.46 -0.10 -0.55 8.50 8.22 1ul2A8 CYS 16 HA -0.04 0.13 0.50 -0.75 4.58 4.42 1ul2A8 CYS 16 HB2 -0.04 -0.12 -0.01 -0.04 2.97 2.77 1ul2A8 CYS 16 HB3 -0.02 0.16 0.04 -0.04 2.97 3.11