============================================================================= 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 0.178 -0.372 -1.192 -99.200 -91.000 HIS 12 0.900 -1.489 -2.005 7.547 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak0A8 GLY 1 HA2 -0.01 0.18 0.11 -0.51 4.01 3.78 2ak0A8 GLY 1 HA3 -0.01 0.04 0.14 -0.51 4.01 3.67 2ak0A8 CYS 2 H -0.03 0.20 0.08 -0.55 8.50 8.20 2ak0A8 CYS 2 HA -0.05 0.09 0.45 -0.75 4.58 4.31 2ak0A8 CYS 2 HB2 -0.05 0.04 0.13 -0.04 2.97 3.04 2ak0A8 CYS 2 HB3 -0.14 0.03 0.07 -0.04 2.97 2.89 2ak0A8 CYS 3 H -0.07 0.22 -0.09 -0.55 8.50 8.00 2ak0A8 CYS 3 HA -0.11 0.02 0.16 -0.75 4.58 3.90 2ak0A8 CYS 3 HB2 -0.09 0.18 0.05 -0.04 2.97 3.06 2ak0A8 CYS 3 HB3 -0.25 0.02 -0.03 -0.04 2.97 2.67 2ak0A8 SER 4 H -0.02 0.24 -0.92 -0.55 8.46 7.22 2ak0A8 SER 4 HA 0.05 0.04 0.40 -0.75 4.49 4.23 2ak0A8 SER 4 HB2 0.00 0.21 0.08 -0.04 3.95 4.20 2ak0A8 SER 4 HB3 0.01 -0.06 0.08 -0.04 3.93 3.92 2ak0A8 ASN 5 H -0.01 0.44 -0.30 -0.55 8.53 8.12 2ak0A8 ASN 5 HA 0.01 0.17 0.69 -0.75 4.76 4.87 2ak0A8 ASN 5 HB2 -0.03 0.26 0.26 -0.04 2.88 3.32 2ak0A8 ASN 5 HB3 -0.01 -0.23 0.06 -0.04 2.79 2.56 2ak0A8 ASN 5 HD21 -0.02 0.04 0.08 -0.04 7.03 7.08 2ak0A8 ASN 5 HD22 -0.01 0.00 0.01 -0.04 7.74 7.69 2ak0A8 PRO 6 HA -0.00 0.14 0.33 -0.51 4.44 4.39 2ak0A8 PRO 6 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 2ak0A8 PRO 6 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 2ak0A8 PRO 6 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2ak0A8 PRO 6 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 2ak0A8 PRO 6 HD2 -0.00 0.04 0.24 -0.04 3.68 3.92 2ak0A8 PRO 6 HD3 0.00 0.35 0.33 -0.04 3.65 4.29 2ak0A8 VAL 7 H 0.00 0.13 -0.19 -0.55 8.24 7.63 2ak0A8 VAL 7 HA 0.01 0.10 0.42 -0.75 4.13 3.91 2ak0A8 VAL 7 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2ak0A8 VAL 7 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 2ak0A8 VAL 7 HG23 -0.00 0.01 0.04 -0.04 0.95 0.95 2ak0A8 CYS 8 H -0.03 0.13 -0.17 -0.55 8.50 7.88 2ak0A8 CYS 8 HA -0.14 0.03 0.41 -0.75 4.58 4.13 2ak0A8 CYS 8 HB2 -0.13 -0.05 0.08 -0.04 2.97 2.82 2ak0A8 CYS 8 HB3 -0.15 0.38 -0.18 -0.04 2.97 2.98 2ak0A8 HIS 9 H 0.06 0.67 -0.20 -0.55 8.41 8.40 2ak0A8 HIS 9 HA -0.02 -0.02 0.28 -0.75 4.63 4.13 2ak0A8 HIS 9 HB2 -0.02 0.32 -0.06 -0.04 3.26 3.45 2ak0A8 HIS 9 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.17 2ak0A8 HIS 9 HD2 -0.01 0.15 -0.03 -0.04 6.97 7.04 2ak0A8 HIS 9 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 2ak0A8 LEU 10 H 0.11 0.49 -0.27 -0.55 8.37 8.15 2ak0A8 LEU 10 HA 0.12 0.03 0.39 -0.75 4.35 4.14 2ak0A8 LEU 10 HB2 0.03 0.05 0.13 -0.04 1.64 1.82 2ak0A8 LEU 10 HB3 0.05 0.08 0.16 -0.04 1.64 1.88 2ak0A8 LEU 10 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 2ak0A8 LEU 10 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2ak0A8 LEU 10 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2ak0A8 GLU 11 H 0.08 0.38 -0.17 -0.55 8.60 8.34 2ak0A8 GLU 11 HA 0.08 0.04 0.46 -0.75 4.29 4.12 2ak0A8 GLU 11 HB2 0.09 0.01 0.12 -0.04 2.09 2.28 2ak0A8 GLU 11 HB3 0.21 0.06 0.17 -0.04 1.99 2.38 2ak0A8 GLU 11 HG2 0.17 -0.03 -0.01 -0.04 2.34 2.43 2ak0A8 GLU 11 HG3 0.21 -0.01 -0.20 -0.04 2.34 2.30 2ak0A8 HIS 12 H 0.20 0.85 -0.09 -0.55 8.41 8.82 2ak0A8 HIS 12 HA -0.01 0.05 0.68 -0.75 4.63 4.60 2ak0A8 HIS 12 HB2 -0.05 0.12 0.05 -0.04 3.26 3.33 2ak0A8 HIS 12 HB3 -0.04 -0.14 0.14 -0.04 3.20 3.12 2ak0A8 HIS 12 HD2 -0.02 -0.02 -0.04 -0.04 6.97 6.84 2ak0A8 HIS 12 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 2ak0A8 SER 13 H 0.09 0.37 -0.80 -0.55 8.46 7.57 2ak0A8 SER 13 HA 0.03 0.13 0.43 -0.75 4.49 4.33 2ak0A8 SER 13 HB2 0.06 -0.05 0.13 -0.04 3.95 4.05 2ak0A8 SER 13 HB3 0.08 -0.07 0.03 -0.04 3.93 3.93 2ak0A8 ASN 14 H 0.02 0.20 -0.07 -0.55 8.53 8.13 2ak0A8 ASN 14 HA 0.01 0.12 0.49 -0.75 4.76 4.62 2ak0A8 ASN 14 HB2 0.01 0.03 0.08 -0.04 2.88 2.95 2ak0A8 ASN 14 HB3 -0.01 -0.00 0.06 -0.04 2.79 2.80 2ak0A8 ASN 14 HD21 -0.02 -0.01 -0.12 -0.04 7.03 6.84 2ak0A8 ASN 14 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 2ak0A8 LEU 15 H -0.01 0.05 -0.25 -0.55 8.37 7.61 2ak0A8 LEU 15 HA -0.03 0.11 0.28 -0.75 4.35 3.95 2ak0A8 LEU 15 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2ak0A8 LEU 15 HB3 -0.06 0.02 -0.06 -0.04 1.64 1.51 2ak0A8 LEU 15 HG -0.10 -0.04 0.05 -0.04 1.64 1.51 2ak0A8 LEU 15 HD13 -0.45 0.00 -0.01 -0.04 0.93 0.43 2ak0A8 LEU 15 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.77 2ak0A8 CYS 16 H -0.00 0.60 -0.20 -0.55 8.50 8.36 2ak0A8 CYS 16 HA -0.02 0.04 0.52 -0.75 4.58 4.37 2ak0A8 CYS 16 HB2 -0.14 0.13 0.11 -0.04 2.97 3.03 2ak0A8 CYS 16 HB3 -0.10 0.06 0.04 -0.04 2.97 2.92 2ak0A8 GLY 17 H -0.02 0.38 -0.21 -0.55 8.43 8.02 2ak0A8 GLY 17 HA2 -0.01 0.00 0.43 -0.51 4.01 3.92 2ak0A8 GLY 17 HA3 0.00 0.10 0.37 -0.51 4.01 3.97 2ak0A8 ALA 18 H -0.01 0.52 -0.34 -0.55 8.40 8.02 2ak0A8 ALA 18 HA -0.00 0.16 0.84 -0.75 4.34 4.58 2ak0A8 ALA 18 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 2ak0A8 GLY 19 H -0.01 0.24 -0.48 -0.55 8.43 7.64 2ak0A8 GLY 19 HA2 -0.01 0.01 0.50 -0.51 4.01 4.00 2ak0A8 GLY 19 HA3 -0.01 0.18 0.32 -0.51 4.01 3.99 2ak0A8 GLY 20 H -0.01 0.47 0.20 -0.55 8.43 8.54 2ak0A8 GLY 20 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2ak0A8 GLY 20 HA3 -0.01 0.11 1.06 -0.51 4.01 4.66 2ak0A8 ALA 21 H -0.00 0.20 0.12 -0.55 8.40 8.17 2ak0A8 ALA 21 HA -0.00 0.06 0.28 -0.75 4.34 3.93 2ak0A8 ALA 21 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 2ak0A8 ALA 22 H -0.01 0.01 -0.16 -0.55 8.40 7.70 2ak0A8 ALA 22 HA -0.02 0.07 0.44 -0.75 4.34 4.08 2ak0A8 ALA 22 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 2ak0A8 GLY 23 H -0.00 0.07 0.02 -0.55 8.43 7.97 2ak0A8 GLY 23 HA2 0.00 -0.04 0.19 -0.51 4.01 3.65 2ak0A8 GLY 23 HA3 -0.00 0.04 0.35 -0.51 4.01 3.89