============================================================================= 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 1.007 0.020 -0.945 -99.200 -91.000 HIS 12 0.900 -2.606 -2.813 7.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA13 GLY 1 HA2 0.00 0.01 0.12 -0.51 4.01 3.63 2ajwA13 GLY 1 HA3 -0.01 0.18 0.10 -0.51 4.01 3.77 2ajwA13 CYS 2 H -0.03 0.56 0.18 -0.55 8.50 8.67 2ajwA13 CYS 2 HA -0.01 -0.04 0.40 -0.75 4.58 4.18 2ajwA13 CYS 2 HB2 -0.08 0.02 0.14 -0.04 2.97 3.02 2ajwA13 CYS 2 HB3 -0.05 0.17 0.15 -0.04 2.97 3.20 2ajwA13 CYS 3 H -0.01 0.57 -0.03 -0.55 8.50 8.48 2ajwA13 CYS 3 HA 0.07 0.08 0.32 -0.75 4.58 4.30 2ajwA13 CYS 3 HB2 0.04 -0.13 0.00 -0.04 2.97 2.84 2ajwA13 CYS 3 HB3 0.16 0.02 -0.01 -0.04 2.97 3.09 2ajwA13 SER 4 H 0.04 0.17 -0.66 -0.55 8.46 7.46 2ajwA13 SER 4 HA 0.05 0.02 0.35 -0.75 4.49 4.16 2ajwA13 SER 4 HB2 0.02 0.22 0.06 -0.04 3.95 4.21 2ajwA13 SER 4 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 2ajwA13 ASN 5 H 0.05 0.35 -0.30 -0.55 8.53 8.09 2ajwA13 ASN 5 HA 0.03 0.15 0.72 -0.75 4.76 4.91 2ajwA13 ASN 5 HB2 0.05 0.09 0.22 -0.04 2.88 3.20 2ajwA13 ASN 5 HB3 0.04 -0.17 0.08 -0.04 2.79 2.70 2ajwA13 ASN 5 HD21 0.02 -0.07 0.03 -0.04 7.03 6.98 2ajwA13 ASN 5 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 2ajwA13 PRO 6 HA 0.02 0.15 0.34 -0.51 4.44 4.44 2ajwA13 PRO 6 HB2 0.01 0.02 -0.01 -0.04 2.28 2.25 2ajwA13 PRO 6 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2ajwA13 PRO 6 HG2 0.02 -0.06 0.13 -0.04 2.03 2.08 2ajwA13 PRO 6 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 2ajwA13 PRO 6 HD2 0.02 0.04 0.31 -0.04 3.68 4.01 2ajwA13 PRO 6 HD3 0.02 0.32 0.26 -0.04 3.65 4.21 2ajwA13 VAL 7 H 0.04 0.13 -0.18 -0.55 8.24 7.68 2ajwA13 VAL 7 HA 0.03 0.09 0.43 -0.75 4.13 3.93 2ajwA13 VAL 7 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 2ajwA13 VAL 7 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2ajwA13 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA13 CYS 8 H 0.08 0.07 -0.16 -0.55 8.50 7.94 2ajwA13 CYS 8 HA 0.29 -0.01 0.35 -0.75 4.58 4.46 2ajwA13 CYS 8 HB2 0.08 -0.11 0.15 -0.04 2.97 3.05 2ajwA13 CYS 8 HB3 0.08 0.63 0.20 -0.04 2.97 3.83 2ajwA13 HIS 9 H 0.16 0.66 -0.23 -0.55 8.41 8.46 2ajwA13 HIS 9 HA 0.05 -0.00 0.21 -0.75 4.63 4.13 2ajwA13 HIS 9 HB2 0.02 0.19 0.05 -0.04 3.26 3.49 2ajwA13 HIS 9 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 2ajwA13 HIS 9 HD2 0.01 0.05 0.04 -0.04 6.97 7.03 2ajwA13 HIS 9 HE1 0.01 0.01 0.01 -0.04 7.75 7.73 2ajwA13 LEU 10 H 0.14 0.46 -0.20 -0.55 8.37 8.23 2ajwA13 LEU 10 HA 0.13 0.07 0.48 -0.75 4.35 4.27 2ajwA13 LEU 10 HB2 0.03 0.02 0.19 -0.04 1.64 1.84 2ajwA13 LEU 10 HB3 0.02 -0.06 0.02 -0.04 1.64 1.59 2ajwA13 LEU 10 HG 0.03 0.21 0.12 -0.04 1.64 1.96 2ajwA13 LEU 10 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 2ajwA13 LEU 10 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 2ajwA13 GLU 11 H 0.02 0.75 0.06 -0.55 8.60 8.87 2ajwA13 GLU 11 HA -0.11 -0.00 0.41 -0.75 4.29 3.83 2ajwA13 GLU 11 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.05 2ajwA13 GLU 11 HB3 -0.14 0.03 0.08 -0.04 1.99 1.91 2ajwA13 GLU 11 HG2 -0.71 -0.00 -0.15 -0.04 2.34 1.44 2ajwA13 GLU 11 HG3 -0.19 -0.03 0.05 -0.04 2.34 2.13 2ajwA13 HIS 12 H 0.02 0.60 -0.38 -0.55 8.41 8.11 2ajwA13 HIS 12 HA -0.01 0.12 0.89 -0.75 4.63 4.88 2ajwA13 HIS 12 HB2 -0.03 0.21 0.15 -0.04 3.26 3.56 2ajwA13 HIS 12 HB3 -0.03 -0.15 0.18 -0.04 3.20 3.16 2ajwA13 HIS 12 HD2 0.00 -0.01 0.10 -0.04 6.97 7.01 2ajwA13 HIS 12 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2ajwA13 SER 13 H -0.00 0.39 -0.47 -0.55 8.46 7.83 2ajwA13 SER 13 HA -0.02 0.25 0.35 -0.75 4.49 4.32 2ajwA13 SER 13 HB2 0.02 -0.07 0.05 -0.04 3.95 3.91 2ajwA13 SER 13 HB3 0.04 -0.05 0.01 -0.04 3.93 3.89 2ajwA13 ASN 14 H 0.01 0.08 -0.39 -0.55 8.53 7.68 2ajwA13 ASN 14 HA 0.00 0.08 0.35 -0.75 4.76 4.44 2ajwA13 ASN 14 HB2 0.02 -0.03 0.02 -0.04 2.88 2.86 2ajwA13 ASN 14 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2ajwA13 ASN 14 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2ajwA13 ASN 14 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2ajwA13 LEU 15 H 0.02 0.21 -0.32 -0.55 8.37 7.74 2ajwA13 LEU 15 HA -0.01 0.09 0.63 -0.75 4.35 4.31 2ajwA13 LEU 15 HB2 -0.00 0.12 0.14 -0.04 1.64 1.86 2ajwA13 LEU 15 HB3 -0.03 -0.00 0.03 -0.04 1.64 1.59 2ajwA13 LEU 15 HG 0.05 -0.08 0.01 -0.04 1.64 1.58 2ajwA13 LEU 15 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 2ajwA13 LEU 15 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 2ajwA13 CYS 16 H -0.08 0.67 0.03 -0.55 8.50 8.57 2ajwA13 CYS 16 HA -0.15 0.07 0.43 -0.75 4.58 4.17 2ajwA13 CYS 16 HB2 -0.39 0.23 0.06 -0.04 2.97 2.83 2ajwA13 CYS 16 HB3 -1.14 -0.05 0.16 -0.04 2.97 1.91 2ajwA13 GLY 17 H -0.06 0.37 -0.98 -0.55 8.43 7.21 2ajwA13 GLY 17 HA2 -0.01 0.11 0.47 -0.51 4.01 4.07 2ajwA13 GLY 17 HA3 -0.01 0.02 0.23 -0.51 4.01 3.74 2ajwA13 GLY 18 H -0.02 0.23 -0.09 -0.55 8.43 8.01 2ajwA13 GLY 18 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2ajwA13 GLY 18 HA3 0.01 0.10 0.32 -0.51 4.01 3.92 2ajwA13 ALA 19 H 0.01 0.15 0.07 -0.55 8.40 8.08 2ajwA13 ALA 19 HA 0.00 -0.02 0.32 -0.75 4.34 3.89 2ajwA13 ALA 19 HB3 0.00 0.07 0.05 -0.04 1.41 1.48 2ajwA13 ALA 20 H -0.01 0.04 -0.31 -0.55 8.40 7.57 2ajwA13 ALA 20 HA -0.02 0.10 0.53 -0.75 4.34 4.20 2ajwA13 ALA 20 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.38 2ajwA13 GLY 21 H -0.01 0.11 -0.05 -0.55 8.43 7.94 2ajwA13 GLY 21 HA2 -0.01 0.06 0.37 -0.51 4.01 3.91 2ajwA13 GLY 21 HA3 0.00 0.04 0.29 -0.51 4.01 3.82 2ajwA13 GLY 22 H -0.01 0.03 -0.10 -0.55 8.43 7.80 2ajwA13 GLY 22 HA2 -0.01 -0.01 0.16 -0.51 4.01 3.64 2ajwA13 GLY 22 HA3 -0.03 0.05 0.09 -0.51 4.01 3.61