============================================================================= 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 1.018 -0.017 -1.066 -99.200 -91.000 HIS 12 0.900 -2.396 -2.593 7.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA11 GLY 1 HA2 0.00 0.08 0.14 -0.51 4.01 3.72 2ajwA11 GLY 1 HA3 -0.00 0.18 0.11 -0.51 4.01 3.79 2ajwA11 CYS 2 H -0.02 0.57 0.07 -0.55 8.50 8.57 2ajwA11 CYS 2 HA 0.00 0.06 0.40 -0.75 4.58 4.29 2ajwA11 CYS 2 HB2 -0.05 0.10 0.13 -0.04 2.97 3.12 2ajwA11 CYS 2 HB3 -0.05 0.01 0.05 -0.04 2.97 2.93 2ajwA11 CYS 3 H -0.01 0.11 -0.24 -0.55 8.50 7.81 2ajwA11 CYS 3 HA 0.01 0.07 0.21 -0.75 4.58 4.12 2ajwA11 CYS 3 HB2 0.01 -0.04 -0.08 -0.04 2.97 2.82 2ajwA11 CYS 3 HB3 -0.03 0.09 -0.01 -0.04 2.97 2.98 2ajwA11 SER 4 H 0.04 0.28 -0.75 -0.55 8.46 7.49 2ajwA11 SER 4 HA 0.06 0.05 0.35 -0.75 4.49 4.20 2ajwA11 SER 4 HB2 0.02 0.14 0.03 -0.04 3.95 4.10 2ajwA11 SER 4 HB3 0.03 -0.06 0.07 -0.04 3.93 3.92 2ajwA11 ASN 5 H 0.06 0.47 -0.40 -0.55 8.53 8.10 2ajwA11 ASN 5 HA 0.04 0.17 0.71 -0.75 4.76 4.92 2ajwA11 ASN 5 HB2 0.05 0.14 0.22 -0.04 2.88 3.26 2ajwA11 ASN 5 HB3 0.04 -0.18 0.08 -0.04 2.79 2.69 2ajwA11 ASN 5 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2ajwA11 ASN 5 HD22 0.03 -0.07 0.05 -0.04 7.74 7.70 2ajwA11 PRO 6 HA 0.02 0.15 0.34 -0.51 4.44 4.44 2ajwA11 PRO 6 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 2ajwA11 PRO 6 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2ajwA11 PRO 6 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2ajwA11 PRO 6 HG3 -0.00 0.11 0.11 -0.04 2.03 2.21 2ajwA11 PRO 6 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 2ajwA11 PRO 6 HD3 0.02 0.36 0.34 -0.04 3.65 4.33 2ajwA11 VAL 7 H 0.04 0.13 -0.18 -0.55 8.24 7.69 2ajwA11 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.93 2ajwA11 VAL 7 HB 0.05 -0.02 0.05 -0.04 2.12 2.15 2ajwA11 VAL 7 HG13 0.02 0.01 -0.04 -0.04 0.97 0.92 2ajwA11 VAL 7 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2ajwA11 CYS 8 H 0.08 0.09 -0.17 -0.55 8.50 7.95 2ajwA11 CYS 8 HA 0.30 -0.00 0.35 -0.75 4.58 4.47 2ajwA11 CYS 8 HB2 0.10 -0.07 0.09 -0.04 2.97 3.05 2ajwA11 CYS 8 HB3 0.09 0.42 0.06 -0.04 2.97 3.50 2ajwA11 HIS 9 H 0.16 0.67 -0.23 -0.55 8.41 8.47 2ajwA11 HIS 9 HA 0.05 -0.00 0.28 -0.75 4.63 4.21 2ajwA11 HIS 9 HB2 0.02 0.33 0.06 -0.04 3.26 3.63 2ajwA11 HIS 9 HB3 0.02 -0.03 0.01 -0.04 3.20 3.15 2ajwA11 HIS 9 HD2 0.01 0.13 0.01 -0.04 6.97 7.08 2ajwA11 HIS 9 HE1 0.01 -0.03 0.01 -0.04 7.75 7.70 2ajwA11 LEU 10 H 0.13 0.46 -0.24 -0.55 8.37 8.17 2ajwA11 LEU 10 HA 0.11 0.06 0.46 -0.75 4.35 4.23 2ajwA11 LEU 10 HB2 0.04 0.04 0.13 -0.04 1.64 1.80 2ajwA11 LEU 10 HB3 0.02 -0.00 0.20 -0.04 1.64 1.82 2ajwA11 LEU 10 HG 0.00 -0.01 -0.20 -0.04 1.64 1.40 2ajwA11 LEU 10 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 2ajwA11 LEU 10 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2ajwA11 GLU 11 H -0.01 0.71 0.05 -0.55 8.60 8.80 2ajwA11 GLU 11 HA -0.11 0.02 0.43 -0.75 4.29 3.88 2ajwA11 GLU 11 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.01 2ajwA11 GLU 11 HB3 -0.28 0.02 0.13 -0.04 1.99 1.82 2ajwA11 GLU 11 HG2 -0.53 -0.00 -0.21 -0.04 2.34 1.55 2ajwA11 GLU 11 HG3 -0.20 -0.03 0.02 -0.04 2.34 2.09 2ajwA11 HIS 12 H -0.05 0.57 -0.18 -0.55 8.41 8.20 2ajwA11 HIS 12 HA -0.01 0.10 0.75 -0.75 4.63 4.71 2ajwA11 HIS 12 HB2 -0.04 0.19 0.15 -0.04 3.26 3.52 2ajwA11 HIS 12 HB3 -0.03 -0.13 0.18 -0.04 3.20 3.17 2ajwA11 HIS 12 HD2 0.00 -0.04 0.12 -0.04 6.97 7.01 2ajwA11 HIS 12 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 2ajwA11 SER 13 H 0.00 0.42 -0.81 -0.55 8.46 7.52 2ajwA11 SER 13 HA -0.02 0.26 0.36 -0.75 4.49 4.34 2ajwA11 SER 13 HB2 0.05 0.28 0.18 -0.04 3.95 4.43 2ajwA11 SER 13 HB3 0.02 -0.10 0.03 -0.04 3.93 3.84 2ajwA11 ASN 14 H 0.01 0.13 -0.28 -0.55 8.53 7.84 2ajwA11 ASN 14 HA 0.00 0.10 0.37 -0.75 4.76 4.48 2ajwA11 ASN 14 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2ajwA11 ASN 14 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 2ajwA11 ASN 14 HD21 0.01 0.01 0.05 -0.04 7.03 7.05 2ajwA11 ASN 14 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2ajwA11 LEU 15 H 0.03 0.15 -0.41 -0.55 8.37 7.60 2ajwA11 LEU 15 HA -0.01 0.10 0.59 -0.75 4.35 4.27 2ajwA11 LEU 15 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 2ajwA11 LEU 15 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.56 2ajwA11 LEU 15 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 2ajwA11 LEU 15 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2ajwA11 LEU 15 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 2ajwA11 CYS 16 H -0.07 0.74 0.01 -0.55 8.50 8.64 2ajwA11 CYS 16 HA -0.12 0.01 0.46 -0.75 4.58 4.17 2ajwA11 CYS 16 HB2 -0.47 0.20 0.10 -0.04 2.97 2.76 2ajwA11 CYS 16 HB3 -0.62 -0.05 0.16 -0.04 2.97 2.43 2ajwA11 GLY 17 H -0.05 0.29 -1.12 -0.55 8.43 7.00 2ajwA11 GLY 17 HA2 -0.01 0.15 0.65 -0.51 4.01 4.29 2ajwA11 GLY 17 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2ajwA11 GLY 18 H -0.03 0.31 -0.65 -0.55 8.43 7.51 2ajwA11 GLY 18 HA2 0.01 0.09 0.27 -0.51 4.01 3.87 2ajwA11 GLY 18 HA3 -0.00 0.05 0.48 -0.51 4.01 4.02 2ajwA11 ALA 19 H -0.00 0.22 0.07 -0.55 8.40 8.14 2ajwA11 ALA 19 HA 0.01 0.20 0.68 -0.75 4.34 4.47 2ajwA11 ALA 19 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 2ajwA11 ALA 20 H -0.02 0.16 -0.83 -0.55 8.40 7.16 2ajwA11 ALA 20 HA -0.02 0.18 0.57 -0.75 4.34 4.32 2ajwA11 ALA 20 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2ajwA11 GLY 21 H -0.01 0.16 -0.96 -0.55 8.43 7.07 2ajwA11 GLY 21 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 2ajwA11 GLY 21 HA3 0.00 0.06 0.26 -0.51 4.01 3.82 2ajwA11 GLY 22 H -0.03 0.56 0.18 -0.55 8.43 8.60 2ajwA11 GLY 22 HA2 -0.01 0.10 0.31 -0.51 4.01 3.90 2ajwA11 GLY 22 HA3 -0.02 -0.04 0.18 -0.51 4.01 3.62