============================================================================= 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 1.059 0.003 -0.971 -99.200 -91.000 HIS 12 0.900 -2.615 -2.877 7.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA4 GLY 1 HA2 0.01 0.18 0.17 -0.51 4.01 3.85 2ajwA4 GLY 1 HA3 -0.00 0.08 0.12 -0.51 4.01 3.70 2ajwA4 CYS 2 H -0.01 0.16 -0.01 -0.55 8.50 8.09 2ajwA4 CYS 2 HA 0.02 0.05 0.36 -0.75 4.58 4.25 2ajwA4 CYS 2 HB2 -0.06 0.01 0.07 -0.04 2.97 2.95 2ajwA4 CYS 2 HB3 -0.03 -0.02 -0.00 -0.04 2.97 2.88 2ajwA4 CYS 3 H 0.02 0.06 -0.23 -0.55 8.50 7.80 2ajwA4 CYS 3 HA 0.14 0.12 0.34 -0.75 4.58 4.43 2ajwA4 CYS 3 HB2 0.06 0.31 0.05 -0.04 2.97 3.34 2ajwA4 CYS 3 HB3 0.18 0.10 0.03 -0.04 2.97 3.25 2ajwA4 SER 4 H 0.05 0.08 -0.56 -0.55 8.46 7.48 2ajwA4 SER 4 HA 0.04 0.05 0.37 -0.75 4.49 4.19 2ajwA4 SER 4 HB2 0.02 0.14 0.05 -0.04 3.95 4.13 2ajwA4 SER 4 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 2ajwA4 ASN 5 H 0.05 0.29 -0.37 -0.55 8.53 7.96 2ajwA4 ASN 5 HA 0.03 0.16 0.72 -0.75 4.76 4.92 2ajwA4 ASN 5 HB2 0.05 0.06 0.20 -0.04 2.88 3.15 2ajwA4 ASN 5 HB3 0.04 -0.19 0.07 -0.04 2.79 2.66 2ajwA4 ASN 5 HD21 0.03 -0.08 0.03 -0.04 7.03 6.96 2ajwA4 ASN 5 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2ajwA4 PRO 6 HA 0.01 0.17 0.34 -0.51 4.44 4.46 2ajwA4 PRO 6 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2ajwA4 PRO 6 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2ajwA4 PRO 6 HG2 0.01 -0.07 0.14 -0.04 2.03 2.07 2ajwA4 PRO 6 HG3 0.00 0.08 0.12 -0.04 2.03 2.19 2ajwA4 PRO 6 HD2 0.02 0.03 0.31 -0.04 3.68 4.00 2ajwA4 PRO 6 HD3 0.01 0.33 0.27 -0.04 3.65 4.22 2ajwA4 VAL 7 H 0.04 0.13 -0.17 -0.55 8.24 7.69 2ajwA4 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2ajwA4 VAL 7 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 2ajwA4 VAL 7 HG13 0.02 0.01 -0.02 -0.04 0.97 0.93 2ajwA4 VAL 7 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2ajwA4 CYS 8 H 0.08 0.07 -0.17 -0.55 8.50 7.94 2ajwA4 CYS 8 HA 0.29 -0.01 0.38 -0.75 4.58 4.48 2ajwA4 CYS 8 HB2 0.09 -0.09 0.14 -0.04 2.97 3.07 2ajwA4 CYS 8 HB3 0.09 0.60 0.22 -0.04 2.97 3.84 2ajwA4 HIS 9 H 0.17 0.68 -0.19 -0.55 8.41 8.52 2ajwA4 HIS 9 HA 0.05 -0.04 0.22 -0.75 4.63 4.11 2ajwA4 HIS 9 HB2 0.02 0.19 0.07 -0.04 3.26 3.51 2ajwA4 HIS 9 HB3 0.02 -0.04 0.05 -0.04 3.20 3.18 2ajwA4 HIS 9 HD2 0.01 -0.06 0.11 -0.04 6.97 6.98 2ajwA4 HIS 9 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 2ajwA4 LEU 10 H 0.14 0.50 -0.20 -0.55 8.37 8.26 2ajwA4 LEU 10 HA 0.13 0.06 0.43 -0.75 4.35 4.22 2ajwA4 LEU 10 HB2 0.05 0.04 0.13 -0.04 1.64 1.81 2ajwA4 LEU 10 HB3 0.03 -0.01 0.20 -0.04 1.64 1.82 2ajwA4 LEU 10 HG 0.01 -0.01 -0.21 -0.04 1.64 1.38 2ajwA4 LEU 10 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 2ajwA4 LEU 10 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2ajwA4 GLU 11 H -0.01 0.72 0.02 -0.55 8.60 8.79 2ajwA4 GLU 11 HA -0.11 0.01 0.44 -0.75 4.29 3.88 2ajwA4 GLU 11 HB2 -0.12 -0.03 0.11 -0.04 2.09 2.01 2ajwA4 GLU 11 HB3 -0.27 0.02 0.12 -0.04 1.99 1.82 2ajwA4 GLU 11 HG2 -0.55 -0.01 -0.19 -0.04 2.34 1.55 2ajwA4 GLU 11 HG3 -0.20 -0.03 0.02 -0.04 2.34 2.10 2ajwA4 HIS 12 H -0.04 0.58 -0.22 -0.55 8.41 8.18 2ajwA4 HIS 12 HA -0.02 0.09 0.76 -0.75 4.63 4.72 2ajwA4 HIS 12 HB2 -0.03 0.23 0.17 -0.04 3.26 3.59 2ajwA4 HIS 12 HB3 -0.03 -0.16 0.17 -0.04 3.20 3.14 2ajwA4 HIS 12 HD2 0.00 -0.02 0.13 -0.04 6.97 7.03 2ajwA4 HIS 12 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 2ajwA4 SER 13 H -0.02 0.41 -0.65 -0.55 8.46 7.66 2ajwA4 SER 13 HA -0.09 0.29 0.26 -0.75 4.49 4.19 2ajwA4 SER 13 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 2ajwA4 SER 13 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 2ajwA4 ASN 14 H 0.01 0.09 -0.42 -0.55 8.53 7.65 2ajwA4 ASN 14 HA -0.01 0.10 0.37 -0.75 4.76 4.47 2ajwA4 ASN 14 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 2ajwA4 ASN 14 HB3 0.01 0.02 0.05 -0.04 2.79 2.83 2ajwA4 ASN 14 HD21 0.02 0.01 -0.11 -0.04 7.03 6.90 2ajwA4 ASN 14 HD22 0.04 -0.02 -0.07 -0.04 7.74 7.66 2ajwA4 LEU 15 H 0.01 0.25 -0.36 -0.55 8.37 7.72 2ajwA4 LEU 15 HA -0.02 0.13 0.70 -0.75 4.35 4.40 2ajwA4 LEU 15 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 2ajwA4 LEU 15 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 2ajwA4 LEU 15 HG 0.03 -0.06 -0.04 -0.04 1.64 1.53 2ajwA4 LEU 15 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 2ajwA4 LEU 15 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.79 2ajwA4 CYS 16 H -0.08 0.71 0.03 -0.55 8.50 8.60 2ajwA4 CYS 16 HA -0.13 -0.01 0.60 -0.75 4.58 4.28 2ajwA4 CYS 16 HB2 -0.30 0.19 0.01 -0.04 2.97 2.83 2ajwA4 CYS 16 HB3 -0.71 0.10 0.11 -0.04 2.97 2.43 2ajwA4 GLY 17 H -0.08 0.24 -0.72 -0.55 8.43 7.32 2ajwA4 GLY 17 HA2 -0.04 0.15 0.41 -0.51 4.01 4.02 2ajwA4 GLY 17 HA3 -0.02 -0.05 0.26 -0.51 4.01 3.69 2ajwA4 GLY 18 H -0.03 -0.02 -0.28 -0.55 8.43 7.55 2ajwA4 GLY 18 HA2 0.06 0.25 0.77 -0.51 4.01 4.58 2ajwA4 GLY 18 HA3 0.03 -0.12 0.32 -0.51 4.01 3.72 2ajwA4 ALA 19 H 0.03 0.11 0.01 -0.55 8.40 8.00 2ajwA4 ALA 19 HA 0.09 0.19 0.59 -0.75 4.34 4.45 2ajwA4 ALA 19 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 2ajwA4 ALA 20 H 0.01 0.15 -0.05 -0.55 8.40 7.97 2ajwA4 ALA 20 HA 0.01 0.25 0.81 -0.75 4.34 4.65 2ajwA4 ALA 20 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2ajwA4 GLY 21 H 0.02 0.20 -0.48 -0.55 8.43 7.62 2ajwA4 GLY 21 HA2 -0.00 0.19 0.92 -0.51 4.01 4.60 2ajwA4 GLY 21 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 2ajwA4 GLY 22 H 0.00 0.14 0.01 -0.55 8.43 8.04 2ajwA4 GLY 22 HA2 0.01 0.12 0.41 -0.51 4.01 4.04 2ajwA4 GLY 22 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65