============================================================================= 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 -0.263 -0.038 -0.659 -99.200 -91.000 HIS 12 0.900 -2.376 -3.403 7.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A10 GLY 1 HA2 -0.00 0.06 0.15 -0.51 4.01 3.72 2ak0A10 GLY 1 HA3 -0.01 0.17 0.20 -0.51 4.01 3.87 2ak0A10 CYS 2 H -0.02 0.18 0.07 -0.55 8.50 8.18 2ak0A10 CYS 2 HA 0.01 0.07 0.49 -0.75 4.58 4.40 2ak0A10 CYS 2 HB2 -0.07 0.01 0.08 -0.04 2.97 2.95 2ak0A10 CYS 2 HB3 -0.06 -0.02 0.10 -0.04 2.97 2.95 2ak0A10 CYS 3 H -0.02 0.10 -0.04 -0.55 8.50 8.00 2ak0A10 CYS 3 HA -0.04 0.08 0.31 -0.75 4.58 4.17 2ak0A10 CYS 3 HB2 -0.00 0.29 0.01 -0.04 2.97 3.22 2ak0A10 CYS 3 HB3 -0.02 0.02 0.04 -0.04 2.97 2.97 2ak0A10 SER 4 H 0.04 0.23 -0.47 -0.55 8.46 7.70 2ak0A10 SER 4 HA 0.07 0.07 0.27 -0.75 4.49 4.14 2ak0A10 SER 4 HB2 0.03 -0.07 -0.01 -0.04 3.95 3.85 2ak0A10 SER 4 HB3 0.03 0.01 -0.19 -0.04 3.93 3.74 2ak0A10 ASN 5 H 0.06 0.26 -0.70 -0.55 8.53 7.60 2ak0A10 ASN 5 HA 0.04 0.15 0.72 -0.75 4.76 4.92 2ak0A10 ASN 5 HB2 0.05 0.21 0.24 -0.04 2.88 3.34 2ak0A10 ASN 5 HB3 0.05 -0.32 0.06 -0.04 2.79 2.54 2ak0A10 ASN 5 HD21 0.02 0.38 0.11 -0.04 7.03 7.51 2ak0A10 ASN 5 HD22 0.02 -0.07 0.00 -0.04 7.74 7.65 2ak0A10 PRO 6 HA 0.02 0.16 0.34 -0.51 4.44 4.46 2ak0A10 PRO 6 HB2 0.00 0.02 -0.01 -0.04 2.28 2.25 2ak0A10 PRO 6 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 2ak0A10 PRO 6 HG2 0.01 -0.08 0.14 -0.04 2.03 2.07 2ak0A10 PRO 6 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 2ak0A10 PRO 6 HD2 0.02 0.05 0.30 -0.04 3.68 4.01 2ak0A10 PRO 6 HD3 0.02 0.32 0.25 -0.04 3.65 4.19 2ak0A10 VAL 7 H 0.03 0.15 -0.11 -0.55 8.24 7.77 2ak0A10 VAL 7 HA 0.02 0.11 0.44 -0.75 4.13 3.95 2ak0A10 VAL 7 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 2ak0A10 VAL 7 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 2ak0A10 VAL 7 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2ak0A10 CYS 8 H 0.07 0.09 -0.18 -0.55 8.50 7.93 2ak0A10 CYS 8 HA 0.14 0.00 0.39 -0.75 4.58 4.37 2ak0A10 CYS 8 HB2 0.08 -0.08 0.15 -0.04 2.97 3.08 2ak0A10 CYS 8 HB3 0.09 0.63 0.14 -0.04 2.97 3.79 2ak0A10 HIS 9 H 0.16 0.63 -0.25 -0.55 8.41 8.41 2ak0A10 HIS 9 HA 0.06 -0.04 0.22 -0.75 4.63 4.11 2ak0A10 HIS 9 HB2 0.02 0.34 0.06 -0.04 3.26 3.64 2ak0A10 HIS 9 HB3 0.02 -0.01 0.03 -0.04 3.20 3.20 2ak0A10 HIS 9 HD2 0.01 0.23 0.13 -0.04 6.97 7.30 2ak0A10 HIS 9 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.65 2ak0A10 LEU 10 H 0.12 0.44 -0.31 -0.55 8.37 8.08 2ak0A10 LEU 10 HA 0.10 0.03 0.40 -0.75 4.35 4.13 2ak0A10 LEU 10 HB2 0.03 0.16 0.17 -0.04 1.64 1.96 2ak0A10 LEU 10 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 2ak0A10 LEU 10 HG 0.00 -0.04 0.01 -0.04 1.64 1.57 2ak0A10 LEU 10 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 2ak0A10 LEU 10 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 2ak0A10 GLU 11 H -0.01 0.52 -0.08 -0.55 8.60 8.48 2ak0A10 GLU 11 HA -0.12 0.02 0.43 -0.75 4.29 3.87 2ak0A10 GLU 11 HB2 -0.12 0.01 0.12 -0.04 2.09 2.05 2ak0A10 GLU 11 HB3 -0.32 0.03 0.14 -0.04 1.99 1.80 2ak0A10 GLU 11 HG2 -0.52 -0.01 -0.13 -0.04 2.34 1.64 2ak0A10 GLU 11 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 2ak0A10 HIS 12 H -0.05 0.72 -0.18 -0.55 8.41 8.36 2ak0A10 HIS 12 HA -0.02 0.10 0.78 -0.75 4.63 4.74 2ak0A10 HIS 12 HB2 -0.05 0.15 0.11 -0.04 3.26 3.44 2ak0A10 HIS 12 HB3 -0.04 -0.12 0.15 -0.04 3.20 3.14 2ak0A10 HIS 12 HD2 -0.00 0.03 0.07 -0.04 6.97 7.03 2ak0A10 HIS 12 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 2ak0A10 SER 13 H -0.00 0.41 -0.58 -0.55 8.46 7.74 2ak0A10 SER 13 HA -0.00 0.20 0.42 -0.75 4.49 4.35 2ak0A10 SER 13 HB2 0.03 -0.03 0.08 -0.04 3.95 3.98 2ak0A10 SER 13 HB3 0.06 -0.10 0.07 -0.04 3.93 3.93 2ak0A10 ASN 14 H 0.02 0.13 -0.34 -0.55 8.53 7.79 2ak0A10 ASN 14 HA 0.01 0.08 0.43 -0.75 4.76 4.52 2ak0A10 ASN 14 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 2ak0A10 ASN 14 HB3 0.01 0.02 0.07 -0.04 2.79 2.85 2ak0A10 ASN 14 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 2ak0A10 ASN 14 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 2ak0A10 LEU 15 H -0.01 0.39 -0.46 -0.55 8.37 7.74 2ak0A10 LEU 15 HA -0.03 0.10 0.56 -0.75 4.35 4.23 2ak0A10 LEU 15 HB2 -0.04 0.27 0.14 -0.04 1.64 1.96 2ak0A10 LEU 15 HB3 -0.07 -0.05 -0.06 -0.04 1.64 1.42 2ak0A10 LEU 15 HG -0.08 -0.03 0.01 -0.04 1.64 1.49 2ak0A10 LEU 15 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 2ak0A10 LEU 15 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.81 2ak0A10 CYS 16 H -0.17 0.30 -0.09 -0.55 8.50 8.00 2ak0A10 CYS 16 HA -0.05 0.16 0.73 -0.75 4.58 4.67 2ak0A10 CYS 16 HB2 -0.42 0.10 0.07 -0.04 2.97 2.67 2ak0A10 CYS 16 HB3 -0.05 0.05 -0.01 -0.04 2.97 2.92 2ak0A10 GLY 17 H -0.03 0.21 -0.20 -0.55 8.43 7.87 2ak0A10 GLY 17 HA2 0.15 0.10 0.58 -0.51 4.01 4.32 2ak0A10 GLY 17 HA3 0.04 0.09 0.38 -0.51 4.01 4.02 2ak0A10 ALA 18 H 0.02 0.14 -0.12 -0.55 8.40 7.88 2ak0A10 ALA 18 HA 0.03 0.22 0.78 -0.75 4.34 4.61 2ak0A10 ALA 18 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 2ak0A10 GLY 19 H 0.04 0.32 -0.55 -0.55 8.43 7.70 2ak0A10 GLY 19 HA2 0.02 0.11 0.53 -0.51 4.01 4.16 2ak0A10 GLY 19 HA3 0.01 0.01 0.19 -0.51 4.01 3.71 2ak0A10 GLY 20 H 0.06 0.35 0.01 -0.55 8.43 8.30 2ak0A10 GLY 20 HA2 0.07 0.07 0.27 -0.51 4.01 3.91 2ak0A10 GLY 20 HA3 0.05 0.04 0.64 -0.51 4.01 4.22 2ak0A10 ALA 21 H 0.05 0.14 -0.08 -0.55 8.40 7.97 2ak0A10 ALA 21 HA 0.13 0.14 0.54 -0.75 4.34 4.39 2ak0A10 ALA 21 HB3 0.12 0.07 -0.11 -0.04 1.41 1.45 2ak0A10 ALA 22 H 0.01 0.12 -0.08 -0.55 8.40 7.90 2ak0A10 ALA 22 HA 0.01 0.04 0.37 -0.75 4.34 4.01 2ak0A10 ALA 22 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 2ak0A10 GLY 23 H 0.01 0.05 0.08 -0.55 8.43 8.02 2ak0A10 GLY 23 HA2 0.01 0.08 0.18 -0.51 4.01 3.77 2ak0A10 GLY 23 HA3 0.01 -0.04 0.21 -0.51 4.01 3.67