============================================================================= 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 0.339 0.418 -0.482 -99.200 -91.000 HIS 12 0.900 -1.647 -2.758 7.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A15 GLY 1 HA2 -0.02 0.07 0.13 -0.51 4.01 3.67 2ak0A15 GLY 1 HA3 -0.03 0.16 0.21 -0.51 4.01 3.84 2ak0A15 CYS 2 H -0.05 0.20 0.07 -0.55 8.50 8.17 2ak0A15 CYS 2 HA -0.11 0.02 0.40 -0.75 4.58 4.14 2ak0A15 CYS 2 HB2 -0.12 0.01 0.10 -0.04 2.97 2.92 2ak0A15 CYS 2 HB3 -0.09 0.02 0.11 -0.04 2.97 2.96 2ak0A15 CYS 3 H -0.11 0.18 -0.08 -0.55 8.50 7.94 2ak0A15 CYS 3 HA -0.35 0.05 0.34 -0.75 4.58 3.86 2ak0A15 CYS 3 HB2 -0.14 0.28 0.09 -0.04 2.97 3.16 2ak0A15 CYS 3 HB3 -0.39 0.27 0.11 -0.04 2.97 2.92 2ak0A15 SER 4 H -0.05 0.11 -0.53 -0.55 8.46 7.44 2ak0A15 SER 4 HA 0.03 0.08 0.41 -0.75 4.49 4.25 2ak0A15 SER 4 HB2 -0.01 0.21 0.06 -0.04 3.95 4.16 2ak0A15 SER 4 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2ak0A15 ASN 5 H -0.02 0.32 -0.47 -0.55 8.53 7.81 2ak0A15 ASN 5 HA 0.01 0.15 0.75 -0.75 4.76 4.91 2ak0A15 ASN 5 HB2 -0.04 0.17 0.25 -0.04 2.88 3.22 2ak0A15 ASN 5 HB3 -0.02 -0.29 0.07 -0.04 2.79 2.51 2ak0A15 ASN 5 HD21 -0.04 0.15 -0.04 -0.04 7.03 7.06 2ak0A15 ASN 5 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.60 2ak0A15 PRO 6 HA 0.04 0.16 0.34 -0.51 4.44 4.47 2ak0A15 PRO 6 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 2ak0A15 PRO 6 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2ak0A15 PRO 6 HG2 0.00 0.02 0.12 -0.04 2.03 2.13 2ak0A15 PRO 6 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 2ak0A15 PRO 6 HD2 0.01 0.00 0.26 -0.04 3.68 3.90 2ak0A15 PRO 6 HD3 0.02 0.42 0.38 -0.04 3.65 4.43 2ak0A15 VAL 7 H 0.01 0.14 -0.13 -0.55 8.24 7.71 2ak0A15 VAL 7 HA 0.01 0.11 0.43 -0.75 4.13 3.92 2ak0A15 VAL 7 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2ak0A15 VAL 7 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 2ak0A15 VAL 7 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 2ak0A15 CYS 8 H -0.03 0.09 -0.19 -0.55 8.50 7.83 2ak0A15 CYS 8 HA -0.13 0.01 0.42 -0.75 4.58 4.12 2ak0A15 CYS 8 HB2 -0.12 -0.08 0.14 -0.04 2.97 2.87 2ak0A15 CYS 8 HB3 -0.15 0.54 0.13 -0.04 2.97 3.46 2ak0A15 HIS 9 H 0.06 0.69 -0.19 -0.55 8.41 8.43 2ak0A15 HIS 9 HA -0.01 -0.00 0.22 -0.75 4.63 4.08 2ak0A15 HIS 9 HB2 -0.02 0.30 0.02 -0.04 3.26 3.52 2ak0A15 HIS 9 HB3 -0.01 -0.04 0.01 -0.04 3.20 3.12 2ak0A15 HIS 9 HD2 0.02 -0.10 -0.08 -0.04 6.97 6.76 2ak0A15 HIS 9 HE1 0.00 -0.09 0.03 -0.04 7.75 7.64 2ak0A15 LEU 10 H 0.08 0.48 -0.30 -0.55 8.37 8.09 2ak0A15 LEU 10 HA 0.04 0.02 0.37 -0.75 4.35 4.02 2ak0A15 LEU 10 HB2 0.01 0.07 0.14 -0.04 1.64 1.82 2ak0A15 LEU 10 HB3 0.03 0.06 0.18 -0.04 1.64 1.87 2ak0A15 LEU 10 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 2ak0A15 LEU 10 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2ak0A15 LEU 10 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2ak0A15 GLU 11 H 0.09 0.45 -0.15 -0.55 8.60 8.43 2ak0A15 GLU 11 HA 0.08 0.03 0.45 -0.75 4.29 4.09 2ak0A15 GLU 11 HB2 0.10 0.00 0.12 -0.04 2.09 2.28 2ak0A15 GLU 11 HB3 0.25 0.06 0.17 -0.04 1.99 2.43 2ak0A15 GLU 11 HG2 0.18 -0.03 -0.01 -0.04 2.34 2.44 2ak0A15 GLU 11 HG3 0.15 -0.01 -0.18 -0.04 2.34 2.25 2ak0A15 HIS 12 H 0.25 0.80 -0.14 -0.55 8.41 8.78 2ak0A15 HIS 12 HA 0.02 0.05 0.67 -0.75 4.63 4.62 2ak0A15 HIS 12 HB2 -0.01 0.13 0.06 -0.04 3.26 3.41 2ak0A15 HIS 12 HB3 -0.01 -0.15 0.15 -0.04 3.20 3.15 2ak0A15 HIS 12 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 2ak0A15 HIS 12 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 2ak0A15 SER 13 H 0.11 0.39 -0.89 -0.55 8.46 7.53 2ak0A15 SER 13 HA 0.21 0.22 0.31 -0.75 4.49 4.48 2ak0A15 SER 13 HB2 0.07 0.34 0.15 -0.04 3.95 4.47 2ak0A15 SER 13 HB3 0.06 -0.11 0.06 -0.04 3.93 3.89 2ak0A15 ASN 14 H 0.05 0.15 -0.16 -0.55 8.53 8.02 2ak0A15 ASN 14 HA 0.03 0.08 0.36 -0.75 4.76 4.47 2ak0A15 ASN 14 HB2 0.01 0.02 0.08 -0.04 2.88 2.95 2ak0A15 ASN 14 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 2ak0A15 ASN 14 HD21 -0.01 -0.02 -0.11 -0.04 7.03 6.85 2ak0A15 ASN 14 HD22 -0.00 -0.00 -0.06 -0.04 7.74 7.63 2ak0A15 LEU 15 H 0.04 0.04 -0.35 -0.55 8.37 7.55 2ak0A15 LEU 15 HA 0.01 0.07 0.46 -0.75 4.35 4.14 2ak0A15 LEU 15 HB2 0.09 0.11 0.11 -0.04 1.64 1.91 2ak0A15 LEU 15 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2ak0A15 LEU 15 HG -0.03 -0.06 0.03 -0.04 1.64 1.53 2ak0A15 LEU 15 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2ak0A15 LEU 15 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.81 2ak0A15 CYS 16 H 0.04 0.72 -0.14 -0.55 8.50 8.56 2ak0A15 CYS 16 HA -0.07 -0.03 0.61 -0.75 4.58 4.33 2ak0A15 CYS 16 HB2 -0.23 0.14 0.07 -0.04 2.97 2.91 2ak0A15 CYS 16 HB3 -0.67 0.17 0.05 -0.04 2.97 2.48 2ak0A15 GLY 17 H 0.03 0.27 -0.95 -0.55 8.43 7.23 2ak0A15 GLY 17 HA2 0.08 0.05 0.42 -0.51 4.01 4.05 2ak0A15 GLY 17 HA3 0.04 0.05 0.25 -0.51 4.01 3.83 2ak0A15 ALA 18 H 0.07 0.15 0.18 -0.55 8.40 8.25 2ak0A15 ALA 18 HA 0.05 0.00 0.33 -0.75 4.34 3.97 2ak0A15 ALA 18 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2ak0A15 GLY 19 H 0.16 0.27 -0.32 -0.55 8.43 7.99 2ak0A15 GLY 19 HA2 0.17 -0.03 0.26 -0.51 4.01 3.90 2ak0A15 GLY 19 HA3 0.05 0.16 0.74 -0.51 4.01 4.46 2ak0A15 GLY 20 H 0.01 0.32 -0.59 -0.55 8.43 7.63 2ak0A15 GLY 20 HA2 -0.02 0.11 0.24 -0.51 4.01 3.83 2ak0A15 GLY 20 HA3 -0.07 -0.05 0.51 -0.51 4.01 3.89 2ak0A15 ALA 21 H -0.06 0.08 0.12 -0.55 8.40 8.00 2ak0A15 ALA 21 HA -0.02 0.05 0.54 -0.75 4.34 4.15 2ak0A15 ALA 21 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.37 2ak0A15 ALA 22 H -0.02 0.10 0.13 -0.55 8.40 8.07 2ak0A15 ALA 22 HA -0.02 0.06 0.43 -0.75 4.34 4.05 2ak0A15 ALA 22 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.43 2ak0A15 GLY 23 H -0.02 0.10 0.06 -0.55 8.43 8.02 2ak0A15 GLY 23 HA2 -0.01 -0.01 0.18 -0.51 4.01 3.66 2ak0A15 GLY 23 HA3 -0.01 0.11 0.55 -0.51 4.01 4.14