============================================================================= 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 0.060 0.025 -0.927 -99.200 -91.000 HIS 12 0.900 -2.194 -3.111 7.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A14 GLY 1 HA2 0.00 0.11 0.12 -0.51 4.01 3.73 2ak0A14 GLY 1 HA3 0.00 0.05 0.22 -0.51 4.01 3.77 2ak0A14 CYS 2 H -0.00 0.17 0.07 -0.55 8.50 8.19 2ak0A14 CYS 2 HA 0.03 0.04 0.39 -0.75 4.58 4.28 2ak0A14 CYS 2 HB2 -0.05 0.01 0.09 -0.04 2.97 2.98 2ak0A14 CYS 2 HB3 -0.02 0.01 0.09 -0.04 2.97 3.01 2ak0A14 CYS 3 H 0.04 0.18 -0.17 -0.55 8.50 8.01 2ak0A14 CYS 3 HA 0.22 0.11 0.24 -0.75 4.58 4.39 2ak0A14 CYS 3 HB2 0.05 0.02 -0.28 -0.04 2.97 2.72 2ak0A14 CYS 3 HB3 0.15 0.16 -0.24 -0.04 2.97 2.99 2ak0A14 SER 4 H 0.03 0.33 -0.73 -0.55 8.46 7.54 2ak0A14 SER 4 HA -0.02 -0.05 0.43 -0.75 4.49 4.10 2ak0A14 SER 4 HB2 0.00 -0.14 -0.13 -0.04 3.95 3.65 2ak0A14 SER 4 HB3 0.01 0.23 -0.03 -0.04 3.93 4.09 2ak0A14 ASN 5 H 0.04 0.44 -0.39 -0.55 8.53 8.07 2ak0A14 ASN 5 HA 0.02 0.18 0.77 -0.75 4.76 4.97 2ak0A14 ASN 5 HB2 0.05 0.17 0.21 -0.04 2.88 3.28 2ak0A14 ASN 5 HB3 0.04 -0.25 0.05 -0.04 2.79 2.58 2ak0A14 ASN 5 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 2ak0A14 ASN 5 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.65 2ak0A14 PRO 6 HA 0.04 0.16 0.36 -0.51 4.44 4.49 2ak0A14 PRO 6 HB2 0.02 -0.03 0.09 -0.04 2.28 2.31 2ak0A14 PRO 6 HB3 0.01 0.07 0.09 -0.04 2.02 2.16 2ak0A14 PRO 6 HG2 0.00 0.03 0.12 -0.04 2.03 2.15 2ak0A14 PRO 6 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 2ak0A14 PRO 6 HD2 0.02 0.01 0.25 -0.04 3.68 3.92 2ak0A14 PRO 6 HD3 0.00 0.36 0.34 -0.04 3.65 4.31 2ak0A14 VAL 7 H 0.04 0.16 -0.06 -0.55 8.24 7.82 2ak0A14 VAL 7 HA 0.03 0.11 0.42 -0.75 4.13 3.94 2ak0A14 VAL 7 HB 0.03 -0.03 0.07 -0.04 2.12 2.15 2ak0A14 VAL 7 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2ak0A14 VAL 7 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2ak0A14 CYS 8 H 0.07 0.07 -0.25 -0.55 8.50 7.84 2ak0A14 CYS 8 HA 0.13 0.01 0.35 -0.75 4.58 4.33 2ak0A14 CYS 8 HB2 0.09 -0.09 0.12 -0.04 2.97 3.04 2ak0A14 CYS 8 HB3 0.11 0.55 0.07 -0.04 2.97 3.67 2ak0A14 HIS 9 H 0.16 0.53 -0.35 -0.55 8.41 8.21 2ak0A14 HIS 9 HA 0.05 -0.01 0.23 -0.75 4.63 4.15 2ak0A14 HIS 9 HB2 0.02 0.23 0.05 -0.04 3.26 3.52 2ak0A14 HIS 9 HB3 0.02 0.06 0.09 -0.04 3.20 3.32 2ak0A14 HIS 9 HD2 0.01 -0.06 -0.10 -0.04 6.97 6.77 2ak0A14 HIS 9 HE1 0.01 0.21 0.15 -0.04 7.75 8.07 2ak0A14 LEU 10 H 0.08 0.41 -0.25 -0.55 8.37 8.06 2ak0A14 LEU 10 HA -0.05 0.07 0.47 -0.75 4.35 4.08 2ak0A14 LEU 10 HB2 0.02 0.09 0.20 -0.04 1.64 1.90 2ak0A14 LEU 10 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.52 2ak0A14 LEU 10 HG 0.02 -0.05 0.01 -0.04 1.64 1.58 2ak0A14 LEU 10 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2ak0A14 LEU 10 HD23 0.11 -0.02 -0.01 -0.04 0.89 0.93 2ak0A14 GLU 11 H -0.05 0.60 -0.04 -0.55 8.60 8.56 2ak0A14 GLU 11 HA -0.16 0.02 0.41 -0.75 4.29 3.80 2ak0A14 GLU 11 HB2 -0.13 0.01 0.10 -0.04 2.09 2.03 2ak0A14 GLU 11 HB3 -0.29 0.03 0.11 -0.04 1.99 1.79 2ak0A14 GLU 11 HG2 -0.74 -0.00 -0.14 -0.04 2.34 1.41 2ak0A14 GLU 11 HG3 -0.22 -0.02 0.05 -0.04 2.34 2.11 2ak0A14 HIS 12 H -0.08 0.68 -0.34 -0.55 8.41 8.12 2ak0A14 HIS 12 HA -0.03 0.13 0.86 -0.75 4.63 4.83 2ak0A14 HIS 12 HB2 -0.02 0.14 0.08 -0.04 3.26 3.42 2ak0A14 HIS 12 HB3 -0.02 -0.13 0.15 -0.04 3.20 3.15 2ak0A14 HIS 12 HD2 0.00 0.03 0.04 -0.04 6.97 6.99 2ak0A14 HIS 12 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.66 2ak0A14 SER 13 H -0.09 0.38 -0.57 -0.55 8.46 7.63 2ak0A14 SER 13 HA -0.27 0.28 0.37 -0.75 4.49 4.12 2ak0A14 SER 13 HB2 -0.09 -0.06 -0.05 -0.04 3.95 3.71 2ak0A14 SER 13 HB3 -0.13 0.06 0.16 -0.04 3.93 3.99 2ak0A14 ASN 14 H -0.04 0.12 -0.19 -0.55 8.53 7.88 2ak0A14 ASN 14 HA -0.02 0.09 0.36 -0.75 4.76 4.43 2ak0A14 ASN 14 HB2 -0.01 0.02 0.07 -0.04 2.88 2.91 2ak0A14 ASN 14 HB3 0.00 -0.03 0.02 -0.04 2.79 2.74 2ak0A14 ASN 14 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.86 2ak0A14 ASN 14 HD22 0.00 -0.00 -0.06 -0.04 7.74 7.63 2ak0A14 LEU 15 H 0.02 0.07 -0.44 -0.55 8.37 7.47 2ak0A14 LEU 15 HA 0.01 0.08 0.48 -0.75 4.35 4.16 2ak0A14 LEU 15 HB2 0.06 0.13 0.14 -0.04 1.64 1.93 2ak0A14 LEU 15 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 2ak0A14 LEU 15 HG -0.00 -0.01 0.01 -0.04 1.64 1.61 2ak0A14 LEU 15 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2ak0A14 LEU 15 HD23 0.11 -0.04 0.00 -0.04 0.89 0.92 2ak0A14 CYS 16 H -0.02 0.71 -0.02 -0.55 8.50 8.63 2ak0A14 CYS 16 HA 0.03 0.01 0.48 -0.75 4.58 4.34 2ak0A14 CYS 16 HB2 -0.14 0.15 0.10 -0.04 2.97 3.04 2ak0A14 CYS 16 HB3 0.20 0.09 0.18 -0.04 2.97 3.39 2ak0A14 GLY 17 H -0.01 0.22 -1.12 -0.55 8.43 6.97 2ak0A14 GLY 17 HA2 -0.02 0.11 0.59 -0.51 4.01 4.18 2ak0A14 GLY 17 HA3 -0.01 0.03 0.26 -0.51 4.01 3.78 2ak0A14 ALA 18 H 0.01 0.18 -0.06 -0.55 8.40 7.99 2ak0A14 ALA 18 HA 0.03 0.14 0.50 -0.75 4.34 4.25 2ak0A14 ALA 18 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2ak0A14 GLY 19 H 0.03 0.17 -0.05 -0.55 8.43 8.03 2ak0A14 GLY 19 HA2 0.01 0.10 0.50 -0.51 4.01 4.11 2ak0A14 GLY 19 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 2ak0A14 GLY 20 H 0.04 0.15 -0.05 -0.55 8.43 8.02 2ak0A14 GLY 20 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2ak0A14 GLY 20 HA3 0.04 0.08 0.42 -0.51 4.01 4.04 2ak0A14 ALA 21 H 0.02 0.27 0.03 -0.55 8.40 8.17 2ak0A14 ALA 21 HA 0.02 0.12 0.45 -0.75 4.34 4.17 2ak0A14 ALA 21 HB3 0.01 0.01 -0.14 -0.04 1.41 1.25 2ak0A14 ALA 22 H -0.03 0.26 -0.08 -0.55 8.40 8.00 2ak0A14 ALA 22 HA -0.02 0.05 0.28 -0.75 4.34 3.89 2ak0A14 ALA 22 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.34 2ak0A14 GLY 23 H 0.01 0.01 -0.45 -0.55 8.43 7.45 2ak0A14 GLY 23 HA2 0.00 0.12 0.27 -0.51 4.01 3.90 2ak0A14 GLY 23 HA3 0.00 0.03 0.07 -0.51 4.01 3.60