============================================================================= 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 0.068 0.056 -0.904 -99.200 -91.000 HIS 12 0.900 -1.517 -2.448 7.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A19 GLY 1 HA2 -0.01 0.07 0.15 -0.51 4.01 3.71 2ak0A19 GLY 1 HA3 -0.01 0.09 0.20 -0.51 4.01 3.77 2ak0A19 CYS 2 H -0.03 0.21 0.07 -0.55 8.50 8.20 2ak0A19 CYS 2 HA -0.06 0.06 0.44 -0.75 4.58 4.27 2ak0A19 CYS 2 HB2 -0.06 0.02 0.11 -0.04 2.97 3.01 2ak0A19 CYS 2 HB3 -0.14 0.06 -0.01 -0.04 2.97 2.84 2ak0A19 CYS 3 H -0.07 0.41 -0.26 -0.55 8.50 8.04 2ak0A19 CYS 3 HA -0.14 0.03 0.23 -0.75 4.58 3.95 2ak0A19 CYS 3 HB2 -0.07 0.13 -0.11 -0.04 2.97 2.89 2ak0A19 CYS 3 HB3 -0.23 0.10 0.06 -0.04 2.97 2.85 2ak0A19 SER 4 H -0.01 0.28 -0.69 -0.55 8.46 7.49 2ak0A19 SER 4 HA 0.05 0.05 0.32 -0.75 4.49 4.16 2ak0A19 SER 4 HB2 0.00 0.16 0.04 -0.04 3.95 4.11 2ak0A19 SER 4 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 2ak0A19 ASN 5 H -0.01 0.41 -0.48 -0.55 8.53 7.91 2ak0A19 ASN 5 HA 0.00 0.16 0.70 -0.75 4.76 4.86 2ak0A19 ASN 5 HB2 -0.04 0.24 0.23 -0.04 2.88 3.27 2ak0A19 ASN 5 HB3 -0.02 -0.22 0.06 -0.04 2.79 2.57 2ak0A19 ASN 5 HD21 -0.03 0.02 0.09 -0.04 7.03 7.07 2ak0A19 ASN 5 HD22 -0.02 -0.00 -0.01 -0.04 7.74 7.67 2ak0A19 PRO 6 HA 0.01 0.16 0.34 -0.51 4.44 4.44 2ak0A19 PRO 6 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2ak0A19 PRO 6 HB3 -0.02 0.08 0.12 -0.04 2.02 2.16 2ak0A19 PRO 6 HG2 -0.00 -0.07 0.14 -0.04 2.03 2.06 2ak0A19 PRO 6 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 2ak0A19 PRO 6 HD2 0.00 0.05 0.30 -0.04 3.68 3.99 2ak0A19 PRO 6 HD3 0.00 0.31 0.26 -0.04 3.65 4.18 2ak0A19 VAL 7 H 0.00 0.14 -0.14 -0.55 8.24 7.69 2ak0A19 VAL 7 HA 0.01 0.10 0.41 -0.75 4.13 3.91 2ak0A19 VAL 7 HB -0.01 -0.02 0.07 -0.04 2.12 2.11 2ak0A19 VAL 7 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2ak0A19 VAL 7 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2ak0A19 CYS 8 H -0.03 0.10 -0.21 -0.55 8.50 7.82 2ak0A19 CYS 8 HA -0.16 0.00 0.39 -0.75 4.58 4.05 2ak0A19 CYS 8 HB2 -0.14 -0.08 0.10 -0.04 2.97 2.81 2ak0A19 CYS 8 HB3 -0.15 0.48 -0.00 -0.04 2.97 3.25 2ak0A19 HIS 9 H 0.06 0.65 -0.22 -0.55 8.41 8.35 2ak0A19 HIS 9 HA -0.02 -0.01 0.28 -0.75 4.63 4.12 2ak0A19 HIS 9 HB2 -0.02 0.31 0.02 -0.04 3.26 3.53 2ak0A19 HIS 9 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.17 2ak0A19 HIS 9 HD2 -0.01 0.20 0.04 -0.04 6.97 7.15 2ak0A19 HIS 9 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 2ak0A19 LEU 10 H 0.10 0.43 -0.32 -0.55 8.37 8.03 2ak0A19 LEU 10 HA 0.11 0.05 0.46 -0.75 4.35 4.22 2ak0A19 LEU 10 HB2 0.05 0.07 0.17 -0.04 1.64 1.89 2ak0A19 LEU 10 HB3 0.04 -0.06 0.02 -0.04 1.64 1.60 2ak0A19 LEU 10 HG 0.03 0.32 0.11 -0.04 1.64 2.05 2ak0A19 LEU 10 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 2ak0A19 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2ak0A19 GLU 11 H 0.08 0.52 -0.06 -0.55 8.60 8.59 2ak0A19 GLU 11 HA 0.09 0.03 0.45 -0.75 4.29 4.09 2ak0A19 GLU 11 HB2 0.10 0.02 0.12 -0.04 2.09 2.29 2ak0A19 GLU 11 HB3 0.25 0.02 0.15 -0.04 1.99 2.38 2ak0A19 GLU 11 HG2 0.16 -0.01 -0.15 -0.04 2.34 2.30 2ak0A19 GLU 11 HG3 0.08 -0.02 0.05 -0.04 2.34 2.41 2ak0A19 HIS 12 H 0.20 0.84 -0.15 -0.55 8.41 8.76 2ak0A19 HIS 12 HA -0.01 0.08 0.74 -0.75 4.63 4.68 2ak0A19 HIS 12 HB2 -0.05 0.12 0.06 -0.04 3.26 3.36 2ak0A19 HIS 12 HB3 -0.04 -0.14 0.14 -0.04 3.20 3.12 2ak0A19 HIS 12 HD2 0.00 -0.14 -0.18 -0.04 6.97 6.60 2ak0A19 HIS 12 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2ak0A19 SER 13 H 0.08 0.38 -0.81 -0.55 8.46 7.57 2ak0A19 SER 13 HA 0.08 0.27 0.37 -0.75 4.49 4.46 2ak0A19 SER 13 HB2 0.06 -0.08 -0.05 -0.04 3.95 3.83 2ak0A19 SER 13 HB3 0.09 0.10 0.15 -0.04 3.93 4.23 2ak0A19 ASN 14 H 0.02 0.14 -0.15 -0.55 8.53 8.00 2ak0A19 ASN 14 HA 0.01 0.08 0.35 -0.75 4.76 4.44 2ak0A19 ASN 14 HB2 -0.01 -0.02 0.03 -0.04 2.88 2.84 2ak0A19 ASN 14 HB3 -0.00 0.02 -0.01 -0.04 2.79 2.75 2ak0A19 ASN 14 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 2ak0A19 ASN 14 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2ak0A19 LEU 15 H 0.01 0.04 -0.43 -0.55 8.37 7.44 2ak0A19 LEU 15 HA -0.01 0.07 0.49 -0.75 4.35 4.15 2ak0A19 LEU 15 HB2 0.06 0.10 0.11 -0.04 1.64 1.88 2ak0A19 LEU 15 HB3 0.03 -0.01 0.01 -0.04 1.64 1.63 2ak0A19 LEU 15 HG -0.04 0.00 0.02 -0.04 1.64 1.58 2ak0A19 LEU 15 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2ak0A19 LEU 15 HD23 -0.08 -0.04 0.00 -0.04 0.89 0.74 2ak0A19 CYS 16 H -0.04 0.72 -0.14 -0.55 8.50 8.50 2ak0A19 CYS 16 HA -0.10 -0.16 0.53 -0.75 4.58 4.09 2ak0A19 CYS 16 HB2 -0.40 0.18 0.11 -0.04 2.97 2.82 2ak0A19 CYS 16 HB3 -0.57 -0.01 0.13 -0.04 2.97 2.49 2ak0A19 GLY 17 H -0.02 0.37 -1.04 -0.55 8.43 7.19 2ak0A19 GLY 17 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 2ak0A19 GLY 17 HA3 0.00 0.06 0.20 -0.51 4.01 3.76 2ak0A19 ALA 18 H 0.02 0.11 0.13 -0.55 8.40 8.12 2ak0A19 ALA 18 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 2ak0A19 ALA 18 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 2ak0A19 GLY 19 H 0.06 0.09 -0.11 -0.55 8.43 7.93 2ak0A19 GLY 19 HA2 0.11 -0.03 0.35 -0.51 4.01 3.93 2ak0A19 GLY 19 HA3 0.05 0.12 0.65 -0.51 4.01 4.32 2ak0A19 GLY 20 H 0.01 0.44 -0.64 -0.55 8.43 7.70 2ak0A19 GLY 20 HA2 -0.14 0.04 0.28 -0.51 4.01 3.68 2ak0A19 GLY 20 HA3 -0.03 0.01 0.28 -0.51 4.01 3.75 2ak0A19 ALA 21 H -0.08 0.13 0.02 -0.55 8.40 7.93 2ak0A19 ALA 21 HA -0.02 0.14 0.51 -0.75 4.34 4.22 2ak0A19 ALA 21 HB3 -0.02 0.05 0.11 -0.04 1.41 1.52 2ak0A19 ALA 22 H -0.01 0.64 0.15 -0.55 8.40 8.63 2ak0A19 ALA 22 HA -0.00 0.02 0.26 -0.75 4.34 3.86 2ak0A19 ALA 22 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 2ak0A19 GLY 23 H -0.01 0.03 -0.54 -0.55 8.43 7.36 2ak0A19 GLY 23 HA2 -0.00 -0.06 -0.04 -0.51 4.01 3.40 2ak0A19 GLY 23 HA3 -0.00 0.10 0.17 -0.51 4.01 3.77