============================================================================= 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 -0.202 -0.062 -0.858 -99.200 -91.000 HIS 12 0.900 -1.620 -2.446 7.795 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A4 GLY 1 HA2 -0.01 0.09 0.14 -0.51 4.01 3.72 2ak0A4 GLY 1 HA3 -0.01 0.05 0.19 -0.51 4.01 3.73 2ak0A4 CYS 2 H -0.03 0.16 0.08 -0.55 8.50 8.16 2ak0A4 CYS 2 HA -0.05 0.07 0.46 -0.75 4.58 4.30 2ak0A4 CYS 2 HB2 -0.06 0.00 0.11 -0.04 2.97 2.98 2ak0A4 CYS 2 HB3 -0.14 0.07 -0.01 -0.04 2.97 2.85 2ak0A4 CYS 3 H -0.05 0.27 -0.20 -0.55 8.50 7.97 2ak0A4 CYS 3 HA -0.08 0.01 0.23 -0.75 4.58 3.98 2ak0A4 CYS 3 HB2 -0.03 0.27 -0.00 -0.04 2.97 3.16 2ak0A4 CYS 3 HB3 -0.11 0.00 0.00 -0.04 2.97 2.82 2ak0A4 SER 4 H -0.00 0.27 -0.67 -0.55 8.46 7.52 2ak0A4 SER 4 HA 0.04 0.05 0.33 -0.75 4.49 4.15 2ak0A4 SER 4 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 2ak0A4 SER 4 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2ak0A4 ASN 5 H -0.00 0.42 -0.45 -0.55 8.53 7.96 2ak0A4 ASN 5 HA 0.00 0.17 0.72 -0.75 4.76 4.90 2ak0A4 ASN 5 HB2 -0.03 0.21 0.23 -0.04 2.88 3.25 2ak0A4 ASN 5 HB3 -0.01 -0.20 0.07 -0.04 2.79 2.60 2ak0A4 ASN 5 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 2ak0A4 ASN 5 HD22 -0.02 -0.06 0.04 -0.04 7.74 7.66 2ak0A4 PRO 6 HA 0.00 0.16 0.33 -0.51 4.44 4.42 2ak0A4 PRO 6 HB2 -0.00 -0.04 0.06 -0.04 2.28 2.26 2ak0A4 PRO 6 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2ak0A4 PRO 6 HG2 -0.01 0.02 0.11 -0.04 2.03 2.11 2ak0A4 PRO 6 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 2ak0A4 PRO 6 HD2 -0.00 0.01 0.25 -0.04 3.68 3.90 2ak0A4 PRO 6 HD3 0.00 0.39 0.36 -0.04 3.65 4.36 2ak0A4 VAL 7 H 0.00 0.14 -0.15 -0.55 8.24 7.69 2ak0A4 VAL 7 HA 0.02 0.10 0.41 -0.75 4.13 3.91 2ak0A4 VAL 7 HB -0.00 -0.03 0.06 -0.04 2.12 2.11 2ak0A4 VAL 7 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 2ak0A4 VAL 7 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 2ak0A4 CYS 8 H -0.02 0.10 -0.21 -0.55 8.50 7.82 2ak0A4 CYS 8 HA -0.13 0.01 0.39 -0.75 4.58 4.09 2ak0A4 CYS 8 HB2 -0.12 -0.08 0.11 -0.04 2.97 2.83 2ak0A4 CYS 8 HB3 -0.13 0.45 -0.01 -0.04 2.97 3.23 2ak0A4 HIS 9 H 0.07 0.69 -0.19 -0.55 8.41 8.43 2ak0A4 HIS 9 HA -0.01 -0.01 0.26 -0.75 4.63 4.12 2ak0A4 HIS 9 HB2 -0.02 0.33 0.01 -0.04 3.26 3.54 2ak0A4 HIS 9 HB3 -0.01 -0.01 0.03 -0.04 3.20 3.16 2ak0A4 HIS 9 HD2 -0.01 0.16 -0.06 -0.04 6.97 7.02 2ak0A4 HIS 9 HE1 0.01 0.09 0.00 -0.04 7.75 7.80 2ak0A4 LEU 10 H 0.11 0.54 -0.25 -0.55 8.37 8.22 2ak0A4 LEU 10 HA 0.13 0.03 0.40 -0.75 4.35 4.16 2ak0A4 LEU 10 HB2 0.04 0.05 0.13 -0.04 1.64 1.82 2ak0A4 LEU 10 HB3 0.05 0.06 0.18 -0.04 1.64 1.89 2ak0A4 LEU 10 HG 0.04 -0.01 -0.17 -0.04 1.64 1.47 2ak0A4 LEU 10 HD13 0.03 -0.01 0.03 -0.04 0.93 0.95 2ak0A4 LEU 10 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2ak0A4 GLU 11 H 0.09 0.51 -0.12 -0.55 8.60 8.53 2ak0A4 GLU 11 HA 0.08 0.03 0.47 -0.75 4.29 4.11 2ak0A4 GLU 11 HB2 0.11 0.01 0.12 -0.04 2.09 2.29 2ak0A4 GLU 11 HB3 0.28 0.04 0.16 -0.04 1.99 2.43 2ak0A4 GLU 11 HG2 0.11 -0.01 -0.15 -0.04 2.34 2.25 2ak0A4 GLU 11 HG3 0.08 -0.02 0.05 -0.04 2.34 2.40 2ak0A4 HIS 12 H 0.22 0.84 -0.12 -0.55 8.41 8.81 2ak0A4 HIS 12 HA -0.02 0.08 0.76 -0.75 4.63 4.69 2ak0A4 HIS 12 HB2 -0.06 0.11 0.09 -0.04 3.26 3.36 2ak0A4 HIS 12 HB3 -0.05 -0.14 0.17 -0.04 3.20 3.14 2ak0A4 HIS 12 HD2 -0.00 -0.12 -0.12 -0.04 6.97 6.68 2ak0A4 HIS 12 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 2ak0A4 SER 13 H 0.08 0.36 -0.71 -0.55 8.46 7.64 2ak0A4 SER 13 HA 0.01 0.19 0.45 -0.75 4.49 4.39 2ak0A4 SER 13 HB2 0.05 -0.06 0.11 -0.04 3.95 4.02 2ak0A4 SER 13 HB3 0.07 -0.07 0.03 -0.04 3.93 3.93 2ak0A4 ASN 14 H 0.01 0.14 -0.16 -0.55 8.53 7.98 2ak0A4 ASN 14 HA 0.00 0.10 0.42 -0.75 4.76 4.53 2ak0A4 ASN 14 HB2 -0.00 0.02 0.09 -0.04 2.88 2.94 2ak0A4 ASN 14 HB3 -0.02 -0.03 0.07 -0.04 2.79 2.77 2ak0A4 ASN 14 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2ak0A4 ASN 14 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 2ak0A4 LEU 15 H -0.01 0.03 -0.28 -0.55 8.37 7.57 2ak0A4 LEU 15 HA -0.01 0.09 0.48 -0.75 4.35 4.15 2ak0A4 LEU 15 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 2ak0A4 LEU 15 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.59 2ak0A4 LEU 15 HG -0.05 -0.07 0.02 -0.04 1.64 1.50 2ak0A4 LEU 15 HD13 -0.07 -0.00 0.00 -0.04 0.93 0.82 2ak0A4 LEU 15 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.79 2ak0A4 CYS 16 H -0.05 0.69 0.04 -0.55 8.50 8.63 2ak0A4 CYS 16 HA -0.09 -0.01 0.45 -0.75 4.58 4.18 2ak0A4 CYS 16 HB2 -0.46 0.17 0.09 -0.04 2.97 2.73 2ak0A4 CYS 16 HB3 -0.46 -0.04 -0.03 -0.04 2.97 2.40 2ak0A4 GLY 17 H -0.06 0.41 -0.20 -0.55 8.43 8.03 2ak0A4 GLY 17 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 2ak0A4 GLY 17 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.84 2ak0A4 ALA 18 H 0.02 0.15 0.20 -0.55 8.40 8.23 2ak0A4 ALA 18 HA 0.11 0.14 0.69 -0.75 4.34 4.52 2ak0A4 ALA 18 HB3 0.03 -0.02 0.14 -0.04 1.41 1.53 2ak0A4 GLY 19 H 0.02 0.40 -0.34 -0.55 8.43 7.96 2ak0A4 GLY 19 HA2 0.01 0.05 0.32 -0.51 4.01 3.87 2ak0A4 GLY 19 HA3 0.05 0.11 0.60 -0.51 4.01 4.26 2ak0A4 GLY 20 H 0.01 0.21 0.13 -0.55 8.43 8.23 2ak0A4 GLY 20 HA2 0.01 0.17 0.56 -0.51 4.01 4.24 2ak0A4 GLY 20 HA3 0.00 0.00 0.36 -0.51 4.01 3.86 2ak0A4 ALA 21 H 0.00 0.17 0.09 -0.55 8.40 8.12 2ak0A4 ALA 21 HA 0.00 0.14 0.53 -0.75 4.34 4.26 2ak0A4 ALA 21 HB3 0.00 0.01 0.18 -0.04 1.41 1.56 2ak0A4 ALA 22 H 0.00 0.36 -0.89 -0.55 8.40 7.32 2ak0A4 ALA 22 HA 0.00 0.01 0.42 -0.75 4.34 4.01 2ak0A4 ALA 22 HB3 -0.00 0.01 -0.15 -0.04 1.41 1.23 2ak0A4 GLY 23 H 0.00 0.11 0.03 -0.55 8.43 8.02 2ak0A4 GLY 23 HA2 0.01 0.11 0.50 -0.51 4.01 4.12 2ak0A4 GLY 23 HA3 0.01 0.02 0.17 -0.51 4.01 3.69