============================================================================= 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 -0.087 0.068 -0.578 -99.200 -91.000 HIS 12 0.900 -1.614 -2.535 7.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A6 GLY 1 HA2 -0.01 0.07 0.17 -0.51 4.01 3.73 2ak0A6 GLY 1 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 2ak0A6 CYS 2 H -0.04 0.22 0.08 -0.55 8.50 8.21 2ak0A6 CYS 2 HA -0.10 -0.01 0.40 -0.75 4.58 4.13 2ak0A6 CYS 2 HB2 -0.11 -0.03 0.09 -0.04 2.97 2.88 2ak0A6 CYS 2 HB3 -0.08 0.09 0.09 -0.04 2.97 3.03 2ak0A6 CYS 3 H -0.06 0.36 -0.16 -0.55 8.50 8.09 2ak0A6 CYS 3 HA -0.13 0.01 0.29 -0.75 4.58 4.00 2ak0A6 CYS 3 HB2 -0.02 0.20 -0.10 -0.04 2.97 3.00 2ak0A6 CYS 3 HB3 -0.09 0.05 -0.03 -0.04 2.97 2.85 2ak0A6 SER 4 H 0.00 0.09 -0.58 -0.55 8.46 7.42 2ak0A6 SER 4 HA 0.05 0.08 0.37 -0.75 4.49 4.23 2ak0A6 SER 4 HB2 0.00 0.18 0.05 -0.04 3.95 4.14 2ak0A6 SER 4 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 2ak0A6 ASN 5 H 0.00 0.32 -0.54 -0.55 8.53 7.77 2ak0A6 ASN 5 HA 0.00 0.14 0.73 -0.75 4.76 4.88 2ak0A6 ASN 5 HB2 -0.04 0.19 0.24 -0.04 2.88 3.24 2ak0A6 ASN 5 HB3 -0.02 -0.28 0.06 -0.04 2.79 2.51 2ak0A6 ASN 5 HD21 -0.03 0.14 -0.02 -0.04 7.03 7.08 2ak0A6 ASN 5 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2ak0A6 PRO 6 HA 0.00 0.17 0.34 -0.51 4.44 4.44 2ak0A6 PRO 6 HB2 -0.00 -0.05 0.07 -0.04 2.28 2.26 2ak0A6 PRO 6 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2ak0A6 PRO 6 HG2 -0.01 0.01 0.12 -0.04 2.03 2.11 2ak0A6 PRO 6 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 2ak0A6 PRO 6 HD2 -0.00 -0.01 0.25 -0.04 3.68 3.88 2ak0A6 PRO 6 HD3 0.00 0.41 0.37 -0.04 3.65 4.40 2ak0A6 VAL 7 H 0.00 0.14 -0.11 -0.55 8.24 7.72 2ak0A6 VAL 7 HA 0.02 0.10 0.42 -0.75 4.13 3.91 2ak0A6 VAL 7 HB -0.01 -0.03 0.07 -0.04 2.12 2.12 2ak0A6 VAL 7 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2ak0A6 VAL 7 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2ak0A6 CYS 8 H -0.03 0.08 -0.19 -0.55 8.50 7.81 2ak0A6 CYS 8 HA -0.14 -0.00 0.39 -0.75 4.58 4.07 2ak0A6 CYS 8 HB2 -0.12 -0.09 0.14 -0.04 2.97 2.86 2ak0A6 CYS 8 HB3 -0.14 0.62 0.13 -0.04 2.97 3.54 2ak0A6 HIS 9 H 0.06 0.65 -0.23 -0.55 8.41 8.34 2ak0A6 HIS 9 HA -0.02 0.00 0.21 -0.75 4.63 4.08 2ak0A6 HIS 9 HB2 -0.02 0.32 0.04 -0.04 3.26 3.55 2ak0A6 HIS 9 HB3 -0.01 -0.02 0.02 -0.04 3.20 3.15 2ak0A6 HIS 9 HD2 -0.01 0.40 0.06 -0.04 6.97 7.38 2ak0A6 HIS 9 HE1 0.01 -0.06 0.02 -0.04 7.75 7.67 2ak0A6 LEU 10 H 0.11 0.46 -0.28 -0.55 8.37 8.12 2ak0A6 LEU 10 HA 0.12 0.03 0.39 -0.75 4.35 4.13 2ak0A6 LEU 10 HB2 0.05 0.09 0.18 -0.04 1.64 1.92 2ak0A6 LEU 10 HB3 0.04 -0.07 0.01 -0.04 1.64 1.59 2ak0A6 LEU 10 HG 0.03 0.38 0.12 -0.04 1.64 2.12 2ak0A6 LEU 10 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 2ak0A6 LEU 10 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 2ak0A6 GLU 11 H 0.09 0.45 -0.15 -0.55 8.60 8.44 2ak0A6 GLU 11 HA 0.08 0.03 0.47 -0.75 4.29 4.11 2ak0A6 GLU 11 HB2 0.10 0.00 0.11 -0.04 2.09 2.26 2ak0A6 GLU 11 HB3 0.28 0.07 0.14 -0.04 1.99 2.43 2ak0A6 GLU 11 HG2 0.10 -0.02 -0.11 -0.04 2.34 2.27 2ak0A6 GLU 11 HG3 0.08 -0.03 0.04 -0.04 2.34 2.39 2ak0A6 HIS 12 H 0.21 0.78 -0.16 -0.55 8.41 8.70 2ak0A6 HIS 12 HA -0.02 0.07 0.74 -0.75 4.63 4.66 2ak0A6 HIS 12 HB2 -0.07 0.13 0.06 -0.04 3.26 3.35 2ak0A6 HIS 12 HB3 -0.05 -0.14 0.15 -0.04 3.20 3.12 2ak0A6 HIS 12 HD2 -0.00 -0.14 -0.15 -0.04 6.97 6.63 2ak0A6 HIS 12 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 2ak0A6 SER 13 H 0.08 0.36 -0.72 -0.55 8.46 7.63 2ak0A6 SER 13 HA 0.06 0.20 0.34 -0.75 4.49 4.34 2ak0A6 SER 13 HB2 0.05 -0.06 0.06 -0.04 3.95 3.97 2ak0A6 SER 13 HB3 0.08 -0.09 -0.02 -0.04 3.93 3.85 2ak0A6 ASN 14 H 0.02 0.14 -0.20 -0.55 8.53 7.94 2ak0A6 ASN 14 HA 0.01 0.07 0.35 -0.75 4.76 4.43 2ak0A6 ASN 14 HB2 -0.02 -0.02 0.02 -0.04 2.88 2.83 2ak0A6 ASN 14 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.75 2ak0A6 ASN 14 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 2ak0A6 ASN 14 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2ak0A6 LEU 15 H -0.00 0.06 -0.42 -0.55 8.37 7.46 2ak0A6 LEU 15 HA -0.01 0.06 0.50 -0.75 4.35 4.15 2ak0A6 LEU 15 HB2 0.04 0.13 0.12 -0.04 1.64 1.90 2ak0A6 LEU 15 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 2ak0A6 LEU 15 HG -0.05 -0.07 0.01 -0.04 1.64 1.49 2ak0A6 LEU 15 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2ak0A6 LEU 15 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2ak0A6 CYS 16 H -0.07 0.68 -0.08 -0.55 8.50 8.48 2ak0A6 CYS 16 HA -0.10 0.12 0.29 -0.75 4.58 4.13 2ak0A6 CYS 16 HB2 -0.66 0.04 0.09 -0.04 2.97 2.40 2ak0A6 CYS 16 HB3 -0.54 0.08 0.03 -0.04 2.97 2.51 2ak0A6 GLY 17 H -0.02 0.45 -1.02 -0.55 8.43 7.29 2ak0A6 GLY 17 HA2 0.02 0.07 0.36 -0.51 4.01 3.96 2ak0A6 GLY 17 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 2ak0A6 ALA 18 H 0.04 0.17 0.19 -0.55 8.40 8.25 2ak0A6 ALA 18 HA 0.04 0.01 0.34 -0.75 4.34 3.97 2ak0A6 ALA 18 HB3 0.02 -0.00 0.01 -0.04 1.41 1.39 2ak0A6 GLY 19 H 0.11 0.31 -0.30 -0.55 8.43 8.01 2ak0A6 GLY 19 HA2 0.41 0.09 0.27 -0.51 4.01 4.26 2ak0A6 GLY 19 HA3 0.13 -0.02 0.41 -0.51 4.01 4.01 2ak0A6 GLY 20 H 0.03 0.39 -0.73 -0.55 8.43 7.58 2ak0A6 GLY 20 HA2 0.02 0.14 0.63 -0.51 4.01 4.29 2ak0A6 GLY 20 HA3 0.01 -0.08 0.30 -0.51 4.01 3.72 2ak0A6 ALA 21 H -0.00 0.07 0.12 -0.55 8.40 8.04 2ak0A6 ALA 21 HA -0.01 -0.04 0.31 -0.75 4.34 3.84 2ak0A6 ALA 21 HB3 -0.04 0.09 0.03 -0.04 1.41 1.45 2ak0A6 ALA 22 H -0.00 -0.05 -0.13 -0.55 8.40 7.67 2ak0A6 ALA 22 HA 0.00 -0.02 0.21 -0.75 4.34 3.79 2ak0A6 ALA 22 HB3 -0.00 -0.04 -0.05 -0.04 1.41 1.28 2ak0A6 GLY 23 H -0.00 -0.00 0.06 -0.55 8.43 7.94 2ak0A6 GLY 23 HA2 0.01 0.19 0.58 -0.51 4.01 4.28 2ak0A6 GLY 23 HA3 0.00 -0.01 0.16 -0.51 4.01 3.66