============================================================================= 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 -0.408 -0.090 -0.732 -99.200 -91.000 HIS 12 0.900 -1.553 -2.606 7.593 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A9 GLY 1 HA2 -0.00 0.11 0.13 -0.51 4.01 3.74 2ak0A9 GLY 1 HA3 -0.00 0.05 0.23 -0.51 4.01 3.78 2ak0A9 CYS 2 H -0.02 0.18 0.09 -0.55 8.50 8.20 2ak0A9 CYS 2 HA -0.05 0.09 0.46 -0.75 4.58 4.33 2ak0A9 CYS 2 HB2 -0.05 0.02 0.11 -0.04 2.97 3.01 2ak0A9 CYS 2 HB3 -0.14 0.06 -0.03 -0.04 2.97 2.82 2ak0A9 CYS 3 H -0.03 0.23 -0.23 -0.55 8.50 7.93 2ak0A9 CYS 3 HA -0.05 0.08 0.23 -0.75 4.58 4.09 2ak0A9 CYS 3 HB2 0.01 0.17 -0.18 -0.04 2.97 2.93 2ak0A9 CYS 3 HB3 0.02 0.08 -0.22 -0.04 2.97 2.81 2ak0A9 SER 4 H 0.01 0.32 -0.72 -0.55 8.46 7.52 2ak0A9 SER 4 HA 0.03 -0.04 0.37 -0.75 4.49 4.10 2ak0A9 SER 4 HB2 0.00 0.13 -0.01 -0.04 3.95 4.03 2ak0A9 SER 4 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2ak0A9 ASN 5 H -0.00 0.45 -0.40 -0.55 8.53 8.02 2ak0A9 ASN 5 HA -0.00 0.17 0.71 -0.75 4.76 4.88 2ak0A9 ASN 5 HB2 -0.04 0.22 0.23 -0.04 2.88 3.26 2ak0A9 ASN 5 HB3 -0.02 -0.23 0.06 -0.04 2.79 2.56 2ak0A9 ASN 5 HD21 -0.03 0.01 0.09 -0.04 7.03 7.05 2ak0A9 ASN 5 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2ak0A9 PRO 6 HA 0.01 0.16 0.36 -0.51 4.44 4.45 2ak0A9 PRO 6 HB2 -0.01 0.03 -0.01 -0.04 2.28 2.25 2ak0A9 PRO 6 HB3 -0.02 0.09 0.12 -0.04 2.02 2.16 2ak0A9 PRO 6 HG2 -0.00 -0.06 0.14 -0.04 2.03 2.07 2ak0A9 PRO 6 HG3 -0.01 0.10 0.12 -0.04 2.03 2.19 2ak0A9 PRO 6 HD2 -0.00 0.05 0.30 -0.04 3.68 3.98 2ak0A9 PRO 6 HD3 -0.01 0.32 0.27 -0.04 3.65 4.20 2ak0A9 VAL 7 H 0.00 0.15 -0.12 -0.55 8.24 7.72 2ak0A9 VAL 7 HA 0.01 0.11 0.41 -0.75 4.13 3.91 2ak0A9 VAL 7 HB -0.01 -0.03 0.05 -0.04 2.12 2.10 2ak0A9 VAL 7 HG13 0.01 0.01 -0.06 -0.04 0.97 0.88 2ak0A9 VAL 7 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2ak0A9 CYS 8 H -0.03 0.08 -0.27 -0.55 8.50 7.73 2ak0A9 CYS 8 HA -0.15 0.03 0.41 -0.75 4.58 4.12 2ak0A9 CYS 8 HB2 -0.13 -0.08 0.10 -0.04 2.97 2.82 2ak0A9 CYS 8 HB3 -0.14 0.40 0.01 -0.04 2.97 3.20 2ak0A9 HIS 9 H 0.06 0.65 -0.18 -0.55 8.41 8.39 2ak0A9 HIS 9 HA -0.01 0.01 0.25 -0.75 4.63 4.13 2ak0A9 HIS 9 HB2 -0.02 0.24 0.04 -0.04 3.26 3.48 2ak0A9 HIS 9 HB3 -0.01 0.00 0.04 -0.04 3.20 3.18 2ak0A9 HIS 9 HD2 -0.01 0.08 0.06 -0.04 6.97 7.06 2ak0A9 HIS 9 HE1 0.01 -0.04 0.05 -0.04 7.75 7.72 2ak0A9 LEU 10 H 0.11 0.49 -0.30 -0.55 8.37 8.13 2ak0A9 LEU 10 HA 0.12 0.03 0.37 -0.75 4.35 4.12 2ak0A9 LEU 10 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 2ak0A9 LEU 10 HB3 0.05 0.08 0.16 -0.04 1.64 1.89 2ak0A9 LEU 10 HG 0.04 -0.00 -0.19 -0.04 1.64 1.45 2ak0A9 LEU 10 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2ak0A9 LEU 10 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2ak0A9 GLU 11 H 0.08 0.39 -0.18 -0.55 8.60 8.35 2ak0A9 GLU 11 HA 0.07 0.04 0.48 -0.75 4.29 4.13 2ak0A9 GLU 11 HB2 0.09 -0.01 0.11 -0.04 2.09 2.24 2ak0A9 GLU 11 HB3 0.21 0.06 0.17 -0.04 1.99 2.40 2ak0A9 GLU 11 HG2 0.17 -0.03 -0.01 -0.04 2.34 2.42 2ak0A9 GLU 11 HG3 0.17 -0.01 -0.24 -0.04 2.34 2.23 2ak0A9 HIS 12 H 0.19 0.82 -0.10 -0.55 8.41 8.79 2ak0A9 HIS 12 HA -0.03 0.06 0.68 -0.75 4.63 4.58 2ak0A9 HIS 12 HB2 -0.08 0.11 0.06 -0.04 3.26 3.31 2ak0A9 HIS 12 HB3 -0.07 -0.16 0.16 -0.04 3.20 3.09 2ak0A9 HIS 12 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.83 2ak0A9 HIS 12 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2ak0A9 SER 13 H 0.05 0.38 -0.80 -0.55 8.46 7.54 2ak0A9 SER 13 HA -0.02 0.20 0.32 -0.75 4.49 4.23 2ak0A9 SER 13 HB2 0.04 -0.06 0.07 -0.04 3.95 3.96 2ak0A9 SER 13 HB3 0.06 -0.07 -0.02 -0.04 3.93 3.86 2ak0A9 ASN 14 H -0.00 0.11 -0.22 -0.55 8.53 7.86 2ak0A9 ASN 14 HA -0.01 0.11 0.41 -0.75 4.76 4.52 2ak0A9 ASN 14 HB2 -0.01 0.02 0.07 -0.04 2.88 2.91 2ak0A9 ASN 14 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.74 2ak0A9 ASN 14 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 2ak0A9 ASN 14 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.67 2ak0A9 LEU 15 H -0.02 0.02 -0.21 -0.55 8.37 7.61 2ak0A9 LEU 15 HA -0.02 0.09 0.47 -0.75 4.35 4.14 2ak0A9 LEU 15 HB2 0.04 0.06 0.11 -0.04 1.64 1.80 2ak0A9 LEU 15 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2ak0A9 LEU 15 HG -0.07 -0.06 0.05 -0.04 1.64 1.52 2ak0A9 LEU 15 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 2ak0A9 LEU 15 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 2ak0A9 CYS 16 H -0.09 0.71 -0.09 -0.55 8.50 8.47 2ak0A9 CYS 16 HA -0.10 -0.07 0.70 -0.75 4.58 4.35 2ak0A9 CYS 16 HB2 -0.81 0.15 0.12 -0.04 2.97 2.39 2ak0A9 CYS 16 HB3 -0.56 0.09 0.16 -0.04 2.97 2.62 2ak0A9 GLY 17 H -0.04 0.33 -0.95 -0.55 8.43 7.23 2ak0A9 GLY 17 HA2 0.04 0.10 0.99 -0.51 4.01 4.63 2ak0A9 GLY 17 HA3 0.01 0.14 0.28 -0.51 4.01 3.93 2ak0A9 ALA 18 H 0.04 0.18 0.10 -0.55 8.40 8.17 2ak0A9 ALA 18 HA 0.02 0.00 0.28 -0.75 4.34 3.89 2ak0A9 ALA 18 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 2ak0A9 GLY 19 H 0.02 0.08 -0.54 -0.55 8.43 7.45 2ak0A9 GLY 19 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 2ak0A9 GLY 19 HA3 0.01 0.13 0.31 -0.51 4.01 3.94 2ak0A9 GLY 20 H -0.01 0.26 -0.13 -0.55 8.43 8.01 2ak0A9 GLY 20 HA2 0.00 0.05 0.50 -0.51 4.01 4.05 2ak0A9 GLY 20 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 2ak0A9 ALA 21 H 0.02 0.29 0.13 -0.55 8.40 8.30 2ak0A9 ALA 21 HA 0.12 0.07 0.42 -0.75 4.34 4.19 2ak0A9 ALA 21 HB3 0.07 0.05 -0.15 -0.04 1.41 1.33 2ak0A9 ALA 22 H 0.06 0.21 -0.06 -0.55 8.40 8.07 2ak0A9 ALA 22 HA 0.02 0.02 0.26 -0.75 4.34 3.89 2ak0A9 ALA 22 HB3 0.01 0.00 -0.02 -0.04 1.41 1.37 2ak0A9 GLY 23 H 0.02 0.00 -0.43 -0.55 8.43 7.48 2ak0A9 GLY 23 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 2ak0A9 GLY 23 HA3 0.01 0.03 0.06 -0.51 4.01 3.60