============================================================================= 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 -0.006 -0.036 -0.654 -99.200 -91.000 HIS 12 0.900 -2.284 -3.337 7.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A3 GLY 1 HA2 -0.00 0.14 0.13 -0.51 4.01 3.77 2ak0A3 GLY 1 HA3 -0.00 0.10 0.22 -0.51 4.01 3.83 2ak0A3 CYS 2 H -0.00 0.18 0.09 -0.55 8.50 8.22 2ak0A3 CYS 2 HA 0.02 0.09 0.41 -0.75 4.58 4.35 2ak0A3 CYS 2 HB2 -0.04 0.03 0.08 -0.04 2.97 3.00 2ak0A3 CYS 2 HB3 0.01 -0.01 0.09 -0.04 2.97 3.01 2ak0A3 CYS 3 H 0.05 0.07 -0.11 -0.55 8.50 7.96 2ak0A3 CYS 3 HA 0.20 0.10 0.27 -0.75 4.58 4.40 2ak0A3 CYS 3 HB2 -0.01 -0.02 -0.09 -0.04 2.97 2.81 2ak0A3 CYS 3 HB3 -0.01 0.09 0.02 -0.04 2.97 3.02 2ak0A3 SER 4 H -0.00 0.09 -0.67 -0.55 8.46 7.33 2ak0A3 SER 4 HA -0.05 0.04 0.28 -0.75 4.49 4.00 2ak0A3 SER 4 HB2 -0.01 0.18 0.01 -0.04 3.95 4.09 2ak0A3 SER 4 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 2ak0A3 ASN 5 H 0.02 0.38 -0.50 -0.55 8.53 7.88 2ak0A3 ASN 5 HA 0.02 0.19 0.78 -0.75 4.76 4.99 2ak0A3 ASN 5 HB2 0.05 0.15 0.22 -0.04 2.88 3.25 2ak0A3 ASN 5 HB3 0.04 -0.22 0.06 -0.04 2.79 2.63 2ak0A3 ASN 5 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 2ak0A3 ASN 5 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2ak0A3 PRO 6 HA 0.08 0.15 0.34 -0.51 4.44 4.50 2ak0A3 PRO 6 HB2 0.03 0.02 -0.01 -0.04 2.28 2.29 2ak0A3 PRO 6 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 2ak0A3 PRO 6 HG2 0.02 -0.07 0.14 -0.04 2.03 2.08 2ak0A3 PRO 6 HG3 0.01 0.09 0.11 -0.04 2.03 2.21 2ak0A3 PRO 6 HD2 0.02 0.05 0.31 -0.04 3.68 4.02 2ak0A3 PRO 6 HD3 0.01 0.32 0.23 -0.04 3.65 4.17 2ak0A3 VAL 7 H 0.04 0.15 -0.12 -0.55 8.24 7.76 2ak0A3 VAL 7 HA 0.02 0.10 0.41 -0.75 4.13 3.92 2ak0A3 VAL 7 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2ak0A3 VAL 7 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2ak0A3 VAL 7 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2ak0A3 CYS 8 H 0.07 0.07 -0.22 -0.55 8.50 7.88 2ak0A3 CYS 8 HA 0.15 0.02 0.37 -0.75 4.58 4.36 2ak0A3 CYS 8 HB2 0.09 -0.07 0.12 -0.04 2.97 3.06 2ak0A3 CYS 8 HB3 0.11 0.53 0.13 -0.04 2.97 3.69 2ak0A3 HIS 9 H 0.16 0.69 -0.24 -0.55 8.41 8.48 2ak0A3 HIS 9 HA 0.06 -0.04 0.18 -0.75 4.63 4.07 2ak0A3 HIS 9 HB2 0.02 0.27 0.04 -0.04 3.26 3.56 2ak0A3 HIS 9 HB3 0.02 0.04 0.08 -0.04 3.20 3.29 2ak0A3 HIS 9 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.81 2ak0A3 HIS 9 HE1 0.01 0.06 0.02 -0.04 7.75 7.79 2ak0A3 LEU 10 H 0.06 0.53 -0.21 -0.55 8.37 8.20 2ak0A3 LEU 10 HA -0.13 0.02 0.39 -0.75 4.35 3.88 2ak0A3 LEU 10 HB2 -0.02 0.07 0.17 -0.04 1.64 1.82 2ak0A3 LEU 10 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.52 2ak0A3 LEU 10 HG 0.05 0.32 0.12 -0.04 1.64 2.09 2ak0A3 LEU 10 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2ak0A3 LEU 10 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2ak0A3 GLU 11 H -0.07 0.50 -0.13 -0.55 8.60 8.36 2ak0A3 GLU 11 HA -0.17 0.02 0.43 -0.75 4.29 3.82 2ak0A3 GLU 11 HB2 -0.15 0.01 0.11 -0.04 2.09 2.03 2ak0A3 GLU 11 HB3 -0.37 0.05 0.11 -0.04 1.99 1.74 2ak0A3 GLU 11 HG2 -0.55 -0.01 -0.10 -0.04 2.34 1.64 2ak0A3 GLU 11 HG3 -0.21 -0.03 0.04 -0.04 2.34 2.11 2ak0A3 HIS 12 H -0.08 0.68 -0.25 -0.55 8.41 8.21 2ak0A3 HIS 12 HA -0.03 0.11 0.84 -0.75 4.63 4.81 2ak0A3 HIS 12 HB2 0.01 0.10 0.08 -0.04 3.26 3.41 2ak0A3 HIS 12 HB3 -0.00 -0.13 0.14 -0.04 3.20 3.17 2ak0A3 HIS 12 HD2 0.01 0.04 0.06 -0.04 6.97 7.04 2ak0A3 HIS 12 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 2ak0A3 SER 13 H -0.10 0.35 -0.50 -0.55 8.46 7.66 2ak0A3 SER 13 HA -0.29 0.16 0.43 -0.75 4.49 4.04 2ak0A3 SER 13 HB2 -0.09 -0.08 0.10 -0.04 3.95 3.84 2ak0A3 SER 13 HB3 -0.14 -0.05 -0.01 -0.04 3.93 3.69 2ak0A3 ASN 14 H -0.03 0.15 -0.11 -0.55 8.53 7.99 2ak0A3 ASN 14 HA -0.01 0.10 0.34 -0.75 4.76 4.44 2ak0A3 ASN 14 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 2ak0A3 ASN 14 HB3 0.00 0.03 0.01 -0.04 2.79 2.79 2ak0A3 ASN 14 HD21 -0.00 0.01 0.01 -0.04 7.03 7.01 2ak0A3 ASN 14 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 2ak0A3 LEU 15 H 0.04 0.06 -0.50 -0.55 8.37 7.42 2ak0A3 LEU 15 HA 0.03 0.07 0.45 -0.75 4.35 4.14 2ak0A3 LEU 15 HB2 0.09 0.18 0.10 -0.04 1.64 1.97 2ak0A3 LEU 15 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2ak0A3 LEU 15 HG 0.10 -0.05 0.01 -0.04 1.64 1.66 2ak0A3 LEU 15 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 2ak0A3 LEU 15 HD23 0.02 0.01 -0.01 -0.04 0.89 0.88 2ak0A3 CYS 16 H 0.04 0.45 -0.24 -0.55 8.50 8.21 2ak0A3 CYS 16 HA 0.06 0.05 0.48 -0.75 4.58 4.42 2ak0A3 CYS 16 HB2 0.12 0.20 0.17 -0.04 2.97 3.41 2ak0A3 CYS 16 HB3 0.21 -0.09 0.18 -0.04 2.97 3.23 2ak0A3 GLY 17 H 0.03 0.43 -1.03 -0.55 8.43 7.31 2ak0A3 GLY 17 HA2 0.03 0.10 0.53 -0.51 4.01 4.16 2ak0A3 GLY 17 HA3 0.02 0.05 0.30 -0.51 4.01 3.87 2ak0A3 ALA 18 H 0.04 0.13 -0.98 -0.55 8.40 7.04 2ak0A3 ALA 18 HA 0.02 0.01 0.44 -0.75 4.34 4.06 2ak0A3 ALA 18 HB3 0.01 0.02 -0.10 -0.04 1.41 1.31 2ak0A3 GLY 19 H 0.01 0.14 0.08 -0.55 8.43 8.12 2ak0A3 GLY 19 HA2 0.01 -0.03 0.50 -0.51 4.01 3.98 2ak0A3 GLY 19 HA3 0.01 0.05 0.35 -0.51 4.01 3.90 2ak0A3 GLY 20 H 0.01 0.04 0.17 -0.55 8.43 8.10 2ak0A3 GLY 20 HA2 0.00 0.21 0.56 -0.51 4.01 4.27 2ak0A3 GLY 20 HA3 0.00 -0.01 0.42 -0.51 4.01 3.92 2ak0A3 ALA 21 H -0.00 0.19 0.09 -0.55 8.40 8.14 2ak0A3 ALA 21 HA -0.00 0.16 0.48 -0.75 4.34 4.22 2ak0A3 ALA 21 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 2ak0A3 ALA 22 H -0.00 0.45 -0.90 -0.55 8.40 7.40 2ak0A3 ALA 22 HA -0.01 -0.02 0.17 -0.75 4.34 3.73 2ak0A3 ALA 22 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2ak0A3 GLY 23 H -0.01 -0.03 -0.47 -0.55 8.43 7.38 2ak0A3 GLY 23 HA2 -0.01 0.05 0.20 -0.51 4.01 3.74 2ak0A3 GLY 23 HA3 -0.01 0.08 0.13 -0.51 4.01 3.69