============================================================================= 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 -0.264 0.080 -0.725 -99.200 -91.000 HIS 12 0.900 -1.537 -2.712 7.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A17 GLY 1 HA2 -0.01 0.08 0.15 -0.51 4.01 3.72 2ak0A17 GLY 1 HA3 -0.01 0.18 0.20 -0.51 4.01 3.87 2ak0A17 CYS 2 H -0.03 0.21 0.08 -0.55 8.50 8.21 2ak0A17 CYS 2 HA -0.05 0.08 0.45 -0.75 4.58 4.30 2ak0A17 CYS 2 HB2 -0.06 0.03 0.12 -0.04 2.97 3.02 2ak0A17 CYS 2 HB3 -0.13 0.05 0.03 -0.04 2.97 2.87 2ak0A17 CYS 3 H -0.05 0.13 -0.15 -0.55 8.50 7.88 2ak0A17 CYS 3 HA -0.09 0.03 0.27 -0.75 4.58 4.03 2ak0A17 CYS 3 HB2 -0.03 0.46 0.11 -0.04 2.97 3.46 2ak0A17 CYS 3 HB3 -0.10 0.03 0.06 -0.04 2.97 2.93 2ak0A17 SER 4 H -0.00 0.20 -0.67 -0.55 8.46 7.44 2ak0A17 SER 4 HA 0.05 0.04 0.34 -0.75 4.49 4.16 2ak0A17 SER 4 HB2 0.00 0.16 0.06 -0.04 3.95 4.13 2ak0A17 SER 4 HB3 0.01 -0.09 0.07 -0.04 3.93 3.88 2ak0A17 ASN 5 H -0.00 0.41 -0.44 -0.55 8.53 7.95 2ak0A17 ASN 5 HA 0.00 0.16 0.71 -0.75 4.76 4.88 2ak0A17 ASN 5 HB2 -0.03 0.19 0.25 -0.04 2.88 3.25 2ak0A17 ASN 5 HB3 -0.01 -0.20 0.08 -0.04 2.79 2.62 2ak0A17 ASN 5 HD21 -0.03 0.00 0.12 -0.04 7.03 7.08 2ak0A17 ASN 5 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2ak0A17 PRO 6 HA 0.00 0.16 0.33 -0.51 4.44 4.43 2ak0A17 PRO 6 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2ak0A17 PRO 6 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 2ak0A17 PRO 6 HG2 -0.00 -0.06 0.13 -0.04 2.03 2.06 2ak0A17 PRO 6 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 2ak0A17 PRO 6 HD2 -0.00 0.05 0.30 -0.04 3.68 3.99 2ak0A17 PRO 6 HD3 -0.00 0.30 0.26 -0.04 3.65 4.17 2ak0A17 VAL 7 H 0.00 0.14 -0.16 -0.55 8.24 7.67 2ak0A17 VAL 7 HA 0.02 0.11 0.42 -0.75 4.13 3.92 2ak0A17 VAL 7 HB -0.00 -0.03 0.07 -0.04 2.12 2.11 2ak0A17 VAL 7 HG13 0.01 0.01 -0.07 -0.04 0.97 0.89 2ak0A17 VAL 7 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 2ak0A17 CYS 8 H -0.02 0.11 -0.19 -0.55 8.50 7.84 2ak0A17 CYS 8 HA -0.14 0.01 0.40 -0.75 4.58 4.09 2ak0A17 CYS 8 HB2 -0.13 -0.08 0.11 -0.04 2.97 2.83 2ak0A17 CYS 8 HB3 -0.13 0.48 0.04 -0.04 2.97 3.33 2ak0A17 HIS 9 H 0.06 0.68 -0.17 -0.55 8.41 8.44 2ak0A17 HIS 9 HA -0.02 0.00 0.26 -0.75 4.63 4.13 2ak0A17 HIS 9 HB2 -0.02 0.31 0.03 -0.04 3.26 3.53 2ak0A17 HIS 9 HB3 -0.01 -0.02 -0.01 -0.04 3.20 3.12 2ak0A17 HIS 9 HD2 -0.01 0.20 0.04 -0.04 6.97 7.15 2ak0A17 HIS 9 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2ak0A17 LEU 10 H 0.10 0.39 -0.42 -0.55 8.37 7.90 2ak0A17 LEU 10 HA 0.12 0.04 0.41 -0.75 4.35 4.16 2ak0A17 LEU 10 HB2 0.04 0.07 0.13 -0.04 1.64 1.84 2ak0A17 LEU 10 HB3 0.05 0.08 0.19 -0.04 1.64 1.92 2ak0A17 LEU 10 HG 0.04 -0.01 -0.18 -0.04 1.64 1.45 2ak0A17 LEU 10 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 2ak0A17 LEU 10 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 2ak0A17 GLU 11 H 0.09 0.47 -0.07 -0.55 8.60 8.54 2ak0A17 GLU 11 HA 0.08 0.04 0.47 -0.75 4.29 4.12 2ak0A17 GLU 11 HB2 0.10 -0.00 0.12 -0.04 2.09 2.27 2ak0A17 GLU 11 HB3 0.29 0.03 0.17 -0.04 1.99 2.45 2ak0A17 GLU 11 HG2 0.06 -0.01 -0.17 -0.04 2.34 2.18 2ak0A17 GLU 11 HG3 0.06 -0.02 0.03 -0.04 2.34 2.37 2ak0A17 HIS 12 H 0.25 0.82 -0.08 -0.55 8.41 8.85 2ak0A17 HIS 12 HA -0.02 0.06 0.66 -0.75 4.63 4.58 2ak0A17 HIS 12 HB2 -0.07 0.10 0.07 -0.04 3.26 3.33 2ak0A17 HIS 12 HB3 -0.05 -0.13 0.14 -0.04 3.20 3.11 2ak0A17 HIS 12 HD2 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2ak0A17 HIS 12 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2ak0A17 SER 13 H 0.07 0.40 -0.91 -0.55 8.46 7.47 2ak0A17 SER 13 HA 0.05 0.28 0.35 -0.75 4.49 4.42 2ak0A17 SER 13 HB2 0.06 -0.08 -0.06 -0.04 3.95 3.83 2ak0A17 SER 13 HB3 0.10 0.10 0.13 -0.04 3.93 4.21 2ak0A17 ASN 14 H 0.01 0.13 -0.13 -0.55 8.53 8.00 2ak0A17 ASN 14 HA 0.01 0.12 0.33 -0.75 4.76 4.46 2ak0A17 ASN 14 HB2 -0.01 -0.04 0.03 -0.04 2.88 2.82 2ak0A17 ASN 14 HB3 -0.01 0.02 -0.03 -0.04 2.79 2.74 2ak0A17 ASN 14 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 2ak0A17 ASN 14 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2ak0A17 LEU 15 H -0.00 0.03 -0.39 -0.55 8.37 7.46 2ak0A17 LEU 15 HA -0.01 0.09 0.45 -0.75 4.35 4.12 2ak0A17 LEU 15 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 2ak0A17 LEU 15 HB3 0.01 -0.01 -0.01 -0.04 1.64 1.60 2ak0A17 LEU 15 HG -0.03 -0.06 -0.00 -0.04 1.64 1.50 2ak0A17 LEU 15 HD13 -0.06 -0.00 -0.00 -0.04 0.93 0.83 2ak0A17 LEU 15 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2ak0A17 CYS 16 H -0.07 0.80 -0.05 -0.55 8.50 8.62 2ak0A17 CYS 16 HA -0.13 0.01 0.52 -0.75 4.58 4.23 2ak0A17 CYS 16 HB2 -0.67 0.20 0.14 -0.04 2.97 2.60 2ak0A17 CYS 16 HB3 -0.68 -0.04 0.21 -0.04 2.97 2.42 2ak0A17 GLY 17 H -0.04 0.30 -1.10 -0.55 8.43 7.04 2ak0A17 GLY 17 HA2 0.03 0.08 0.65 -0.51 4.01 4.25 2ak0A17 GLY 17 HA3 0.02 0.11 0.29 -0.51 4.01 3.91 2ak0A17 ALA 18 H -0.01 0.21 0.02 -0.55 8.40 8.07 2ak0A17 ALA 18 HA 0.00 0.09 0.59 -0.75 4.34 4.27 2ak0A17 ALA 18 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2ak0A17 GLY 19 H 0.00 0.20 -0.02 -0.55 8.43 8.06 2ak0A17 GLY 19 HA2 0.00 0.05 0.54 -0.51 4.01 4.10 2ak0A17 GLY 19 HA3 -0.00 0.09 0.28 -0.51 4.01 3.86 2ak0A17 GLY 20 H 0.00 0.16 0.09 -0.55 8.43 8.13 2ak0A17 GLY 20 HA2 0.01 0.07 0.60 -0.51 4.01 4.19 2ak0A17 GLY 20 HA3 0.01 0.05 0.30 -0.51 4.01 3.85 2ak0A17 ALA 21 H 0.01 0.14 0.15 -0.55 8.40 8.16 2ak0A17 ALA 21 HA 0.01 0.03 0.28 -0.75 4.34 3.91 2ak0A17 ALA 21 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2ak0A17 ALA 22 H 0.01 0.13 -0.22 -0.55 8.40 7.78 2ak0A17 ALA 22 HA -0.00 0.14 0.33 -0.75 4.34 4.06 2ak0A17 ALA 22 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 2ak0A17 GLY 23 H 0.00 0.64 -0.18 -0.55 8.43 8.35 2ak0A17 GLY 23 HA2 0.01 0.03 0.19 -0.51 4.01 3.73 2ak0A17 GLY 23 HA3 0.00 -0.04 0.13 -0.51 4.01 3.60