============================================================================= 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 0.611 0.340 -0.740 -99.200 -91.000 HIS 12 0.900 -2.179 -2.816 8.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A20 GLY 1 HA2 -0.03 0.08 0.03 -0.51 4.01 3.59 2ak0A20 GLY 1 HA3 -0.04 0.03 0.18 -0.51 4.01 3.67 2ak0A20 CYS 2 H -0.05 0.18 0.05 -0.55 8.50 8.13 2ak0A20 CYS 2 HA -0.02 -0.02 0.33 -0.75 4.58 4.11 2ak0A20 CYS 2 HB2 -0.09 -0.01 0.10 -0.04 2.97 2.93 2ak0A20 CYS 2 HB3 -0.10 0.05 0.08 -0.04 2.97 2.96 2ak0A20 CYS 3 H -0.09 0.36 -0.26 -0.55 8.50 7.97 2ak0A20 CYS 3 HA -0.25 0.07 0.26 -0.75 4.58 3.91 2ak0A20 CYS 3 HB2 -0.14 -0.00 -0.19 -0.04 2.97 2.60 2ak0A20 CYS 3 HB3 -0.28 0.18 -0.21 -0.04 2.97 2.62 2ak0A20 SER 4 H -0.09 0.31 -0.58 -0.55 8.46 7.55 2ak0A20 SER 4 HA -0.08 0.16 0.60 -0.75 4.49 4.41 2ak0A20 SER 4 HB2 -0.04 0.21 -0.06 -0.04 3.95 4.02 2ak0A20 SER 4 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 2ak0A20 ASN 5 H -0.03 0.39 -0.49 -0.55 8.53 7.85 2ak0A20 ASN 5 HA 0.02 0.16 0.74 -0.75 4.76 4.93 2ak0A20 ASN 5 HB2 0.02 0.13 0.21 -0.04 2.88 3.20 2ak0A20 ASN 5 HB3 0.03 -0.19 0.05 -0.04 2.79 2.63 2ak0A20 ASN 5 HD21 -0.00 0.01 -0.13 -0.04 7.03 6.86 2ak0A20 ASN 5 HD22 0.01 -0.08 -0.05 -0.04 7.74 7.58 2ak0A20 PRO 6 HA 0.10 0.16 0.32 -0.51 4.44 4.50 2ak0A20 PRO 6 HB2 0.03 -0.05 0.10 -0.04 2.28 2.31 2ak0A20 PRO 6 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2ak0A20 PRO 6 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 2ak0A20 PRO 6 HG3 0.04 0.11 0.10 -0.04 2.03 2.23 2ak0A20 PRO 6 HD2 0.03 0.02 0.24 -0.04 3.68 3.92 2ak0A20 PRO 6 HD3 0.03 0.39 0.33 -0.04 3.65 4.35 2ak0A20 VAL 7 H 0.04 0.14 -0.09 -0.55 8.24 7.79 2ak0A20 VAL 7 HA 0.03 0.11 0.44 -0.75 4.13 3.96 2ak0A20 VAL 7 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 2ak0A20 VAL 7 HG13 0.02 0.01 -0.10 -0.04 0.97 0.86 2ak0A20 VAL 7 HG23 0.02 0.01 0.03 -0.04 0.95 0.98 2ak0A20 CYS 8 H 0.07 0.06 -0.21 -0.55 8.50 7.87 2ak0A20 CYS 8 HA 0.18 -0.00 0.40 -0.75 4.58 4.40 2ak0A20 CYS 8 HB2 0.07 -0.10 0.12 -0.04 2.97 3.02 2ak0A20 CYS 8 HB3 0.07 0.56 0.11 -0.04 2.97 3.66 2ak0A20 HIS 9 H 0.16 0.64 -0.25 -0.55 8.41 8.41 2ak0A20 HIS 9 HA 0.06 0.01 0.26 -0.75 4.63 4.19 2ak0A20 HIS 9 HB2 0.02 0.23 -0.05 -0.04 3.26 3.42 2ak0A20 HIS 9 HB3 0.02 -0.04 -0.02 -0.04 3.20 3.11 2ak0A20 HIS 9 HD2 0.03 -0.15 0.05 -0.04 6.97 6.86 2ak0A20 HIS 9 HE1 0.01 -0.11 -0.03 -0.04 7.75 7.57 2ak0A20 LEU 10 H 0.09 0.41 -0.27 -0.55 8.37 8.06 2ak0A20 LEU 10 HA -0.04 0.05 0.43 -0.75 4.35 4.03 2ak0A20 LEU 10 HB2 -0.01 0.06 0.14 -0.04 1.64 1.79 2ak0A20 LEU 10 HB3 0.01 0.05 0.19 -0.04 1.64 1.84 2ak0A20 LEU 10 HG -0.02 -0.01 -0.17 -0.04 1.64 1.40 2ak0A20 LEU 10 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.88 2ak0A20 LEU 10 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 2ak0A20 GLU 11 H 0.02 0.50 -0.09 -0.55 8.60 8.48 2ak0A20 GLU 11 HA -0.08 0.04 0.49 -0.75 4.29 3.99 2ak0A20 GLU 11 HB2 -0.06 0.06 0.14 -0.04 2.09 2.19 2ak0A20 GLU 11 HB3 -0.20 0.00 0.14 -0.04 1.99 1.89 2ak0A20 GLU 11 HG2 -0.14 -0.01 0.07 -0.04 2.34 2.22 2ak0A20 GLU 11 HG3 -0.12 -0.03 0.01 -0.04 2.34 2.17 2ak0A20 HIS 12 H 0.06 0.67 -0.06 -0.55 8.41 8.54 2ak0A20 HIS 12 HA 0.03 0.06 0.63 -0.75 4.63 4.59 2ak0A20 HIS 12 HB2 0.04 0.24 0.10 -0.04 3.26 3.60 2ak0A20 HIS 12 HB3 0.03 -0.13 0.18 -0.04 3.20 3.23 2ak0A20 HIS 12 HD2 0.02 0.04 0.10 -0.04 6.97 7.08 2ak0A20 HIS 12 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2ak0A20 SER 13 H 0.04 0.38 -0.98 -0.55 8.46 7.35 2ak0A20 SER 13 HA 0.14 0.21 0.50 -0.75 4.49 4.59 2ak0A20 SER 13 HB2 -0.01 0.26 0.20 -0.04 3.95 4.36 2ak0A20 SER 13 HB3 0.00 -0.11 0.11 -0.04 3.93 3.89 2ak0A20 ASN 14 H 0.03 0.19 -0.06 -0.55 8.53 8.15 2ak0A20 ASN 14 HA 0.03 0.08 0.39 -0.75 4.76 4.51 2ak0A20 ASN 14 HB2 0.01 0.01 0.11 -0.04 2.88 2.98 2ak0A20 ASN 14 HB3 0.03 -0.02 0.03 -0.04 2.79 2.79 2ak0A20 ASN 14 HD21 0.03 -0.01 -0.12 -0.04 7.03 6.88 2ak0A20 ASN 14 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.66 2ak0A20 LEU 15 H 0.09 0.03 -0.49 -0.55 8.37 7.45 2ak0A20 LEU 15 HA 0.04 0.11 0.57 -0.75 4.35 4.32 2ak0A20 LEU 15 HB2 0.12 0.06 0.10 -0.04 1.64 1.88 2ak0A20 LEU 15 HB3 0.04 -0.00 -0.01 -0.04 1.64 1.63 2ak0A20 LEU 15 HG 0.10 -0.07 -0.02 -0.04 1.64 1.61 2ak0A20 LEU 15 HD13 0.17 -0.00 -0.00 -0.04 0.93 1.05 2ak0A20 LEU 15 HD23 0.04 0.01 -0.05 -0.04 0.89 0.86 2ak0A20 CYS 16 H 0.11 0.66 0.08 -0.55 8.50 8.79 2ak0A20 CYS 16 HA 0.01 0.02 0.53 -0.75 4.58 4.39 2ak0A20 CYS 16 HB2 0.16 0.21 0.14 -0.04 2.97 3.44 2ak0A20 CYS 16 HB3 -0.08 0.02 -0.03 -0.04 2.97 2.84 2ak0A20 GLY 17 H 0.11 0.52 -0.00 -0.55 8.43 8.52 2ak0A20 GLY 17 HA2 0.07 0.09 0.35 -0.51 4.01 4.01 2ak0A20 GLY 17 HA3 0.06 -0.04 0.39 -0.51 4.01 3.91 2ak0A20 ALA 18 H 0.06 0.13 0.18 -0.55 8.40 8.22 2ak0A20 ALA 18 HA 0.13 0.18 0.62 -0.75 4.34 4.52 2ak0A20 ALA 18 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2ak0A20 GLY 19 H 0.06 0.36 -0.76 -0.55 8.43 7.55 2ak0A20 GLY 19 HA2 -0.01 -0.05 0.43 -0.51 4.01 3.87 2ak0A20 GLY 19 HA3 -0.05 0.07 0.26 -0.51 4.01 3.79 2ak0A20 GLY 20 H -0.04 0.15 0.05 -0.55 8.43 8.05 2ak0A20 GLY 20 HA2 -0.10 0.10 0.26 -0.51 4.01 3.76 2ak0A20 GLY 20 HA3 -0.03 0.03 0.29 -0.51 4.01 3.79 2ak0A20 ALA 21 H -0.01 0.19 0.10 -0.55 8.40 8.13 2ak0A20 ALA 21 HA -0.01 0.04 0.33 -0.75 4.34 3.94 2ak0A20 ALA 21 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.36 2ak0A20 ALA 22 H -0.02 0.04 -0.12 -0.55 8.40 7.76 2ak0A20 ALA 22 HA -0.02 0.01 0.23 -0.75 4.34 3.80 2ak0A20 ALA 22 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2ak0A20 GLY 23 H -0.04 -0.07 -0.64 -0.55 8.43 7.13 2ak0A20 GLY 23 HA2 -0.03 0.10 0.30 -0.51 4.01 3.87 2ak0A20 GLY 23 HA3 -0.05 -0.01 0.03 -0.51 4.01 3.47