============================================================================= 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 0.981 0.054 -0.838 -99.200 -91.000 HIS 12 0.900 -2.593 -2.834 7.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA8 GLY 1 HA2 0.01 0.13 0.13 -0.51 4.01 3.77 2ajwA8 GLY 1 HA3 -0.00 0.17 0.11 -0.51 4.01 3.78 2ajwA8 CYS 2 H -0.02 0.23 0.10 -0.55 8.50 8.26 2ajwA8 CYS 2 HA 0.00 0.04 0.38 -0.75 4.58 4.24 2ajwA8 CYS 2 HB2 -0.07 0.02 0.12 -0.04 2.97 2.99 2ajwA8 CYS 2 HB3 -0.05 0.04 0.09 -0.04 2.97 3.01 2ajwA8 CYS 3 H -0.00 0.16 -0.15 -0.55 8.50 7.95 2ajwA8 CYS 3 HA 0.07 0.10 0.30 -0.75 4.58 4.29 2ajwA8 CYS 3 HB2 0.05 -0.03 -0.08 -0.04 2.97 2.86 2ajwA8 CYS 3 HB3 0.16 0.08 -0.05 -0.04 2.97 3.11 2ajwA8 SER 4 H 0.04 0.10 -0.60 -0.55 8.46 7.45 2ajwA8 SER 4 HA 0.05 0.04 0.34 -0.75 4.49 4.17 2ajwA8 SER 4 HB2 0.02 0.15 0.02 -0.04 3.95 4.11 2ajwA8 SER 4 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 2ajwA8 ASN 5 H 0.05 0.30 -0.39 -0.55 8.53 7.95 2ajwA8 ASN 5 HA 0.03 0.17 0.73 -0.75 4.76 4.93 2ajwA8 ASN 5 HB2 0.05 0.09 0.21 -0.04 2.88 3.19 2ajwA8 ASN 5 HB3 0.04 -0.21 0.07 -0.04 2.79 2.65 2ajwA8 ASN 5 HD21 0.02 0.02 -0.02 -0.04 7.03 7.00 2ajwA8 ASN 5 HD22 0.03 -0.07 0.01 -0.04 7.74 7.66 2ajwA8 PRO 6 HA 0.02 0.15 0.34 -0.51 4.44 4.44 2ajwA8 PRO 6 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2ajwA8 PRO 6 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2ajwA8 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA8 PRO 6 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2ajwA8 PRO 6 HD2 0.02 0.00 0.25 -0.04 3.68 3.91 2ajwA8 PRO 6 HD3 0.02 0.41 0.37 -0.04 3.65 4.41 2ajwA8 VAL 7 H 0.04 0.14 -0.14 -0.55 8.24 7.73 2ajwA8 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2ajwA8 VAL 7 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 2ajwA8 VAL 7 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2ajwA8 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA8 CYS 8 H 0.08 0.07 -0.17 -0.55 8.50 7.93 2ajwA8 CYS 8 HA 0.29 0.00 0.35 -0.75 4.58 4.48 2ajwA8 CYS 8 HB2 0.08 -0.08 0.14 -0.04 2.97 3.07 2ajwA8 CYS 8 HB3 0.09 0.57 0.19 -0.04 2.97 3.77 2ajwA8 HIS 9 H 0.17 0.69 -0.22 -0.55 8.41 8.51 2ajwA8 HIS 9 HA 0.06 -0.03 0.20 -0.75 4.63 4.09 2ajwA8 HIS 9 HB2 0.02 0.22 0.06 -0.04 3.26 3.53 2ajwA8 HIS 9 HB3 0.02 -0.01 0.03 -0.04 3.20 3.19 2ajwA8 HIS 9 HD2 0.01 0.05 0.04 -0.04 6.97 7.03 2ajwA8 HIS 9 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2ajwA8 LEU 10 H 0.13 0.48 -0.22 -0.55 8.37 8.22 2ajwA8 LEU 10 HA 0.12 0.05 0.44 -0.75 4.35 4.21 2ajwA8 LEU 10 HB2 0.03 0.04 0.13 -0.04 1.64 1.81 2ajwA8 LEU 10 HB3 0.03 0.00 0.20 -0.04 1.64 1.83 2ajwA8 LEU 10 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 2ajwA8 LEU 10 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2ajwA8 LEU 10 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2ajwA8 GLU 11 H -0.00 0.74 0.03 -0.55 8.60 8.82 2ajwA8 GLU 11 HA -0.12 0.01 0.42 -0.75 4.29 3.85 2ajwA8 GLU 11 HB2 -0.11 -0.03 0.11 -0.04 2.09 2.02 2ajwA8 GLU 11 HB3 -0.24 0.03 0.09 -0.04 1.99 1.82 2ajwA8 GLU 11 HG2 -0.74 -0.01 -0.17 -0.04 2.34 1.38 2ajwA8 GLU 11 HG3 -0.21 -0.02 0.05 -0.04 2.34 2.12 2ajwA8 HIS 12 H -0.02 0.58 -0.37 -0.55 8.41 8.06 2ajwA8 HIS 12 HA -0.01 0.12 0.88 -0.75 4.63 4.86 2ajwA8 HIS 12 HB2 -0.04 0.18 0.15 -0.04 3.26 3.52 2ajwA8 HIS 12 HB3 -0.03 -0.16 0.18 -0.04 3.20 3.14 2ajwA8 HIS 12 HD2 0.00 -0.00 0.13 -0.04 6.97 7.05 2ajwA8 HIS 12 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 2ajwA8 SER 13 H -0.00 0.39 -0.51 -0.55 8.46 7.79 2ajwA8 SER 13 HA -0.03 0.23 0.34 -0.75 4.49 4.28 2ajwA8 SER 13 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 2ajwA8 SER 13 HB3 0.05 -0.05 0.00 -0.04 3.93 3.89 2ajwA8 ASN 14 H 0.01 0.10 -0.35 -0.55 8.53 7.74 2ajwA8 ASN 14 HA 0.00 0.10 0.35 -0.75 4.76 4.46 2ajwA8 ASN 14 HB2 0.01 0.02 -0.05 -0.04 2.88 2.82 2ajwA8 ASN 14 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 2ajwA8 ASN 14 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 2ajwA8 ASN 14 HD22 0.01 0.07 0.07 -0.04 7.74 7.85 2ajwA8 LEU 15 H 0.03 0.14 -0.32 -0.55 8.37 7.67 2ajwA8 LEU 15 HA -0.01 0.11 0.58 -0.75 4.35 4.26 2ajwA8 LEU 15 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 2ajwA8 LEU 15 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2ajwA8 LEU 15 HG 0.06 -0.05 0.02 -0.04 1.64 1.62 2ajwA8 LEU 15 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.87 2ajwA8 LEU 15 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2ajwA8 CYS 16 H -0.08 0.77 -0.00 -0.55 8.50 8.64 2ajwA8 CYS 16 HA -0.13 -0.07 0.50 -0.75 4.58 4.12 2ajwA8 CYS 16 HB2 -0.37 0.26 0.05 -0.04 2.97 2.86 2ajwA8 CYS 16 HB3 -0.92 0.01 0.15 -0.04 2.97 2.17 2ajwA8 GLY 17 H -0.05 0.30 -0.96 -0.55 8.43 7.17 2ajwA8 GLY 17 HA2 -0.01 0.15 0.43 -0.51 4.01 4.08 2ajwA8 GLY 17 HA3 -0.01 0.02 0.23 -0.51 4.01 3.74 2ajwA8 GLY 18 H -0.02 -0.01 -0.06 -0.55 8.43 7.79 2ajwA8 GLY 18 HA2 0.01 0.06 0.21 -0.51 4.01 3.79 2ajwA8 GLY 18 HA3 0.01 0.12 0.44 -0.51 4.01 4.07 2ajwA8 ALA 19 H -0.02 0.06 0.06 -0.55 8.40 7.95 2ajwA8 ALA 19 HA -0.00 0.10 0.46 -0.75 4.34 4.15 2ajwA8 ALA 19 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 2ajwA8 ALA 20 H -0.02 0.10 0.04 -0.55 8.40 7.98 2ajwA8 ALA 20 HA -0.02 0.18 0.52 -0.75 4.34 4.26 2ajwA8 ALA 20 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 2ajwA8 GLY 21 H -0.01 0.17 -0.01 -0.55 8.43 8.04 2ajwA8 GLY 21 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 2ajwA8 GLY 21 HA3 0.01 0.08 0.35 -0.51 4.01 3.93 2ajwA8 GLY 22 H -0.02 0.44 -0.66 -0.55 8.43 7.65 2ajwA8 GLY 22 HA2 -0.01 0.08 0.34 -0.51 4.01 3.91 2ajwA8 GLY 22 HA3 -0.01 -0.05 0.13 -0.51 4.01 3.57