============================================================================= 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 9 0.900 0.613 0.292 -0.913 -99.200 -91.000 HIS 12 0.900 -1.530 -2.497 7.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A16 GLY 1 HA2 -0.03 0.04 0.20 -0.51 4.01 3.71 2ak0A16 GLY 1 HA3 -0.04 0.13 0.09 -0.51 4.01 3.68 2ak0A16 CYS 2 H -0.05 0.17 0.09 -0.55 8.50 8.17 2ak0A16 CYS 2 HA -0.07 0.10 0.45 -0.75 4.58 4.30 2ak0A16 CYS 2 HB2 -0.06 0.03 0.13 -0.04 2.97 3.02 2ak0A16 CYS 2 HB3 -0.12 0.04 0.03 -0.04 2.97 2.87 2ak0A16 CYS 3 H -0.10 0.07 -0.16 -0.55 8.50 7.77 2ak0A16 CYS 3 HA -0.19 0.06 0.21 -0.75 4.58 3.91 2ak0A16 CYS 3 HB2 -0.17 -0.08 -0.12 -0.04 2.97 2.55 2ak0A16 CYS 3 HB3 -0.39 0.37 0.01 -0.04 2.97 2.92 2ak0A16 SER 4 H -0.10 0.13 -0.71 -0.55 8.46 7.22 2ak0A16 SER 4 HA -0.08 0.02 0.29 -0.75 4.49 3.96 2ak0A16 SER 4 HB2 -0.04 0.19 0.01 -0.04 3.95 4.07 2ak0A16 SER 4 HB3 -0.03 -0.10 -0.00 -0.04 3.93 3.75 2ak0A16 ASN 5 H -0.06 0.39 -0.48 -0.55 8.53 7.83 2ak0A16 ASN 5 HA -0.00 0.16 0.68 -0.75 4.76 4.84 2ak0A16 ASN 5 HB2 -0.05 0.17 0.23 -0.04 2.88 3.19 2ak0A16 ASN 5 HB3 -0.02 -0.19 0.07 -0.04 2.79 2.60 2ak0A16 ASN 5 HD21 -0.05 -0.01 0.12 -0.04 7.03 7.04 2ak0A16 ASN 5 HD22 -0.03 -0.01 -0.02 -0.04 7.74 7.64 2ak0A16 PRO 6 HA 0.07 0.16 0.32 -0.51 4.44 4.49 2ak0A16 PRO 6 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 2ak0A16 PRO 6 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2ak0A16 PRO 6 HG2 0.01 -0.07 0.13 -0.04 2.03 2.06 2ak0A16 PRO 6 HG3 0.01 0.08 0.10 -0.04 2.03 2.19 2ak0A16 PRO 6 HD2 0.01 0.05 0.29 -0.04 3.68 3.98 2ak0A16 PRO 6 HD3 0.02 0.30 0.24 -0.04 3.65 4.16 2ak0A16 VAL 7 H 0.01 0.13 -0.15 -0.55 8.24 7.68 2ak0A16 VAL 7 HA 0.01 0.10 0.42 -0.75 4.13 3.91 2ak0A16 VAL 7 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2ak0A16 VAL 7 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2ak0A16 VAL 7 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 2ak0A16 CYS 8 H -0.03 0.10 -0.18 -0.55 8.50 7.85 2ak0A16 CYS 8 HA -0.15 0.01 0.38 -0.75 4.58 4.06 2ak0A16 CYS 8 HB2 -0.14 -0.08 0.10 -0.04 2.97 2.80 2ak0A16 CYS 8 HB3 -0.15 0.51 0.02 -0.04 2.97 3.31 2ak0A16 HIS 9 H 0.06 0.70 -0.20 -0.55 8.41 8.42 2ak0A16 HIS 9 HA -0.03 -0.01 0.29 -0.75 4.63 4.13 2ak0A16 HIS 9 HB2 -0.03 0.32 -0.03 -0.04 3.26 3.49 2ak0A16 HIS 9 HB3 -0.01 -0.05 0.00 -0.04 3.20 3.10 2ak0A16 HIS 9 HD2 0.01 -0.17 0.00 -0.04 6.97 6.77 2ak0A16 HIS 9 HE1 -0.00 -0.08 -0.22 -0.04 7.75 7.40 2ak0A16 LEU 10 H 0.07 0.49 -0.26 -0.55 8.37 8.12 2ak0A16 LEU 10 HA -0.02 0.05 0.46 -0.75 4.35 4.09 2ak0A16 LEU 10 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 2ak0A16 LEU 10 HB3 0.01 -0.07 0.03 -0.04 1.64 1.56 2ak0A16 LEU 10 HG -0.01 0.28 0.11 -0.04 1.64 1.98 2ak0A16 LEU 10 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 2ak0A16 LEU 10 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 2ak0A16 GLU 11 H 0.08 0.54 -0.08 -0.55 8.60 8.60 2ak0A16 GLU 11 HA 0.08 0.02 0.46 -0.75 4.29 4.10 2ak0A16 GLU 11 HB2 0.10 0.02 0.13 -0.04 2.09 2.30 2ak0A16 GLU 11 HB3 0.28 0.02 0.14 -0.04 1.99 2.40 2ak0A16 GLU 11 HG2 0.15 -0.01 -0.12 -0.04 2.34 2.32 2ak0A16 GLU 11 HG3 0.08 -0.02 0.06 -0.04 2.34 2.42 2ak0A16 HIS 12 H 0.24 0.81 -0.20 -0.55 8.41 8.71 2ak0A16 HIS 12 HA 0.03 0.11 0.85 -0.75 4.63 4.86 2ak0A16 HIS 12 HB2 0.04 0.11 0.09 -0.04 3.26 3.46 2ak0A16 HIS 12 HB3 0.02 -0.15 0.18 -0.04 3.20 3.21 2ak0A16 HIS 12 HD2 0.02 -0.15 -0.22 -0.04 6.97 6.58 2ak0A16 HIS 12 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2ak0A16 SER 13 H 0.11 0.36 -0.58 -0.55 8.46 7.80 2ak0A16 SER 13 HA 0.15 0.20 0.48 -0.75 4.49 4.57 2ak0A16 SER 13 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 2ak0A16 SER 13 HB3 0.02 -0.07 0.05 -0.04 3.93 3.88 2ak0A16 ASN 14 H 0.05 0.13 -0.22 -0.55 8.53 7.94 2ak0A16 ASN 14 HA 0.03 0.09 0.41 -0.75 4.76 4.53 2ak0A16 ASN 14 HB2 0.01 0.02 0.09 -0.04 2.88 2.96 2ak0A16 ASN 14 HB3 0.01 -0.04 0.06 -0.04 2.79 2.79 2ak0A16 ASN 14 HD21 0.01 -0.00 0.02 -0.04 7.03 7.01 2ak0A16 ASN 14 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2ak0A16 LEU 15 H 0.06 0.06 -0.24 -0.55 8.37 7.70 2ak0A16 LEU 15 HA 0.03 0.12 0.59 -0.75 4.35 4.33 2ak0A16 LEU 15 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 2ak0A16 LEU 15 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 2ak0A16 LEU 15 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2ak0A16 LEU 15 HD13 0.01 0.02 -0.04 -0.04 0.93 0.87 2ak0A16 LEU 15 HD23 -0.03 -0.04 -0.00 -0.04 0.89 0.78 2ak0A16 CYS 16 H 0.10 0.66 0.10 -0.55 8.50 8.82 2ak0A16 CYS 16 HA 0.01 -0.03 0.46 -0.75 4.58 4.27 2ak0A16 CYS 16 HB2 0.17 0.16 0.08 -0.04 2.97 3.35 2ak0A16 CYS 16 HB3 -0.12 0.14 0.00 -0.04 2.97 2.96 2ak0A16 GLY 17 H 0.10 0.36 -0.15 -0.55 8.43 8.20 2ak0A16 GLY 17 HA2 0.07 0.13 0.35 -0.51 4.01 4.04 2ak0A16 GLY 17 HA3 0.06 -0.05 0.39 -0.51 4.01 3.89 2ak0A16 ALA 18 H 0.06 0.11 0.19 -0.55 8.40 8.22 2ak0A16 ALA 18 HA 0.14 0.18 0.64 -0.75 4.34 4.55 2ak0A16 ALA 18 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2ak0A16 GLY 19 H 0.06 0.45 -0.36 -0.55 8.43 8.04 2ak0A16 GLY 19 HA2 -0.01 -0.01 0.57 -0.51 4.01 4.05 2ak0A16 GLY 19 HA3 -0.03 0.04 0.28 -0.51 4.01 3.79 2ak0A16 GLY 20 H -0.04 0.12 0.00 -0.55 8.43 7.96 2ak0A16 GLY 20 HA2 -0.14 -0.12 0.16 -0.51 4.01 3.40 2ak0A16 GLY 20 HA3 -0.16 0.19 0.20 -0.51 4.01 3.73 2ak0A16 ALA 21 H -0.06 0.22 0.03 -0.55 8.40 8.05 2ak0A16 ALA 21 HA -0.02 0.04 0.44 -0.75 4.34 4.05 2ak0A16 ALA 21 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.25 2ak0A16 ALA 22 H -0.01 0.09 0.13 -0.55 8.40 8.06 2ak0A16 ALA 22 HA -0.01 0.01 0.32 -0.75 4.34 3.90 2ak0A16 ALA 22 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 2ak0A16 GLY 23 H -0.01 0.03 0.10 -0.55 8.43 8.00 2ak0A16 GLY 23 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 2ak0A16 GLY 23 HA3 -0.01 -0.09 0.22 -0.51 4.01 3.61