============================================================================= 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 -7.429 -4.822 1.559 -99.200 -91.000 HIS 14 0.900 8.954 4.541 1.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul2A19 GLY 1 HA2 0.06 0.05 0.15 -0.51 4.01 3.76 1ul2A19 GLY 1 HA3 0.02 -0.09 0.23 -0.51 4.01 3.66 1ul2A19 CYS 2 H -0.02 0.13 0.12 -0.55 8.50 8.18 1ul2A19 CYS 2 HA -0.41 0.18 0.66 -0.75 4.58 4.25 1ul2A19 CYS 2 HB2 -0.12 0.04 0.08 -0.04 2.97 2.93 1ul2A19 CYS 2 HB3 -0.05 -0.01 0.12 -0.04 2.97 2.99 1ul2A19 CYS 3 H 0.02 0.10 0.05 -0.55 8.50 8.12 1ul2A19 CYS 3 HA 0.03 0.05 0.26 -0.75 4.58 4.17 1ul2A19 CYS 3 HB2 0.02 -0.04 0.09 -0.04 2.97 3.00 1ul2A19 CYS 3 HB3 0.03 0.08 -0.12 -0.04 2.97 2.93 1ul2A19 SER 4 H 0.14 0.07 -0.88 -0.55 8.46 7.24 1ul2A19 SER 4 HA 0.04 0.07 0.35 -0.75 4.49 4.20 1ul2A19 SER 4 HB2 0.14 0.20 -0.08 -0.04 3.95 4.17 1ul2A19 SER 4 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 1ul2A19 HIS 5 H 0.28 0.62 -0.44 -0.55 8.41 8.33 1ul2A19 HIS 5 HA -0.00 0.22 0.85 -0.75 4.63 4.94 1ul2A19 HIS 5 HB2 0.00 -0.05 0.18 -0.04 3.26 3.35 1ul2A19 HIS 5 HB3 0.00 -0.09 0.12 -0.04 3.20 3.19 1ul2A19 HIS 5 HD2 0.00 -0.15 -0.07 -0.04 6.97 6.70 1ul2A19 HIS 5 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.67 1ul2A19 PRO 6 HA 0.03 0.13 0.36 -0.51 4.44 4.44 1ul2A19 PRO 6 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1ul2A19 PRO 6 HB3 0.01 0.06 0.09 -0.04 2.02 2.15 1ul2A19 PRO 6 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 1ul2A19 PRO 6 HG3 -0.00 0.10 0.10 -0.04 2.03 2.18 1ul2A19 PRO 6 HD2 0.04 0.05 0.23 -0.04 3.68 3.95 1ul2A19 PRO 6 HD3 -0.02 0.30 0.30 -0.04 3.65 4.18 1ul2A19 ALA 7 H 0.08 0.13 -0.28 -0.55 8.40 7.78 1ul2A19 ALA 7 HA 0.02 0.12 0.47 -0.75 4.34 4.20 1ul2A19 ALA 7 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1ul2A19 CYS 8 H 0.06 0.21 -0.27 -0.55 8.50 7.96 1ul2A19 CYS 8 HA 0.00 0.05 0.42 -0.75 4.58 4.30 1ul2A19 CYS 8 HB2 -0.00 0.08 0.04 -0.04 2.97 3.06 1ul2A19 CYS 8 HB3 0.03 0.08 -0.19 -0.04 2.97 2.85 1ul2A19 ALA 9 H 0.03 0.38 -0.31 -0.55 8.40 7.96 1ul2A19 ALA 9 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1ul2A19 ALA 9 HB3 0.01 0.06 -0.01 -0.04 1.41 1.43 1ul2A19 GLY 10 H 0.02 0.25 -0.54 -0.55 8.43 7.61 1ul2A19 GLY 10 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1ul2A19 GLY 10 HA3 0.01 0.08 0.29 -0.51 4.01 3.88 1ul2A19 ASN 11 H 0.02 0.24 -0.28 -0.55 8.53 7.96 1ul2A19 ASN 11 HA 0.04 0.18 0.82 -0.75 4.76 5.04 1ul2A19 ASN 11 HB2 0.02 0.05 0.06 -0.04 2.88 2.96 1ul2A19 ASN 11 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 1ul2A19 ASN 11 HD21 0.01 0.07 0.01 -0.04 7.03 7.08 1ul2A19 ASN 11 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1ul2A19 ASN 12 H 0.03 0.23 -0.29 -0.55 8.53 7.95 1ul2A19 ASN 12 HA 0.05 0.09 0.82 -0.75 4.76 4.97 1ul2A19 ASN 12 HB2 0.02 0.17 0.10 -0.04 2.88 3.13 1ul2A19 ASN 12 HB3 0.02 -0.20 0.19 -0.04 2.79 2.77 1ul2A19 ASN 12 HD21 0.02 0.19 0.07 -0.04 7.03 7.27 1ul2A19 ASN 12 HD22 0.01 -0.07 -0.04 -0.04 7.74 7.59 1ul2A19 GLN 13 H 0.06 0.20 -0.63 -0.55 8.47 7.55 1ul2A19 GLN 13 HA -0.06 0.10 0.37 -0.75 4.36 4.00 1ul2A19 GLN 13 HB2 -0.21 -0.06 0.00 -0.04 2.15 1.84 1ul2A19 GLN 13 HB3 -0.22 -0.02 0.05 -0.04 2.02 1.79 1ul2A19 GLN 13 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 1ul2A19 GLN 13 HG3 0.01 0.20 -0.03 -0.04 2.39 2.53 1ul2A19 GLN 13 HE21 0.04 -0.06 0.04 -0.04 6.97 6.96 1ul2A19 GLN 13 HE22 0.10 -0.06 0.06 -0.04 7.69 7.74 1ul2A19 HIS 14 H 0.23 -0.00 -0.25 -0.55 8.41 7.84 1ul2A19 HIS 14 HA 0.00 0.26 0.79 -0.75 4.63 4.92 1ul2A19 HIS 14 HB2 0.00 -0.01 -0.06 -0.04 3.26 3.16 1ul2A19 HIS 14 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1ul2A19 HIS 14 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 1ul2A19 HIS 14 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1ul2A19 ILE 15 H 0.11 -0.17 -0.21 -0.55 8.25 7.43 1ul2A19 ILE 15 HA 0.05 0.06 0.44 -0.75 4.18 3.98 1ul2A19 ILE 15 HB 0.03 -0.06 0.13 -0.04 1.89 1.95 1ul2A19 ILE 15 HG12 0.04 -0.00 0.05 -0.04 1.49 1.55 1ul2A19 ILE 15 HG13 0.07 -0.06 0.27 -0.04 1.21 1.45 1ul2A19 ILE 15 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1ul2A19 ILE 15 HD13 0.02 0.04 -0.01 -0.04 0.88 0.88 1ul2A19 CYS 16 H 0.03 0.37 -0.06 -0.55 8.50 8.29 1ul2A19 CYS 16 HA 0.01 0.04 0.24 -0.75 4.58 4.12 1ul2A19 CYS 16 HB2 0.01 0.03 0.09 -0.04 2.97 3.06 1ul2A19 CYS 16 HB3 0.00 0.06 0.02 -0.04 2.97 3.01