============================================================================= 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 1.326 0.235 -1.010 -99.200 -91.000 HIS 12 0.900 -2.341 -2.360 7.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA7 GLY 1 HA2 -0.01 0.07 0.13 -0.51 4.01 3.69 2ajwA7 GLY 1 HA3 -0.01 0.14 0.12 -0.51 4.01 3.74 2ajwA7 CYS 2 H -0.04 0.69 0.10 -0.55 8.50 8.70 2ajwA7 CYS 2 HA -0.01 0.05 0.42 -0.75 4.58 4.29 2ajwA7 CYS 2 HB2 -0.06 0.09 0.13 -0.04 2.97 3.08 2ajwA7 CYS 2 HB3 -0.09 -0.01 0.06 -0.04 2.97 2.89 2ajwA7 CYS 3 H -0.04 0.10 -0.26 -0.55 8.50 7.75 2ajwA7 CYS 3 HA -0.01 -0.01 0.15 -0.75 4.58 3.96 2ajwA7 CYS 3 HB2 -0.07 0.48 -0.44 -0.04 2.97 2.90 2ajwA7 CYS 3 HB3 -0.36 0.12 -0.16 -0.04 2.97 2.53 2ajwA7 SER 4 H 0.03 0.37 -0.73 -0.55 8.46 7.58 2ajwA7 SER 4 HA 0.08 0.05 0.34 -0.75 4.49 4.21 2ajwA7 SER 4 HB2 0.02 0.08 0.06 -0.04 3.95 4.07 2ajwA7 SER 4 HB3 0.03 -0.09 0.07 -0.04 3.93 3.90 2ajwA7 ASN 5 H 0.05 0.52 -0.37 -0.55 8.53 8.18 2ajwA7 ASN 5 HA 0.04 0.16 0.70 -0.75 4.76 4.90 2ajwA7 ASN 5 HB2 0.05 0.10 0.21 -0.04 2.88 3.20 2ajwA7 ASN 5 HB3 0.04 -0.16 0.08 -0.04 2.79 2.71 2ajwA7 ASN 5 HD21 0.01 0.01 0.02 -0.04 7.03 7.04 2ajwA7 ASN 5 HD22 0.02 -0.07 0.05 -0.04 7.74 7.71 2ajwA7 PRO 6 HA 0.03 0.16 0.34 -0.51 4.44 4.46 2ajwA7 PRO 6 HB2 0.01 0.02 -0.02 -0.04 2.28 2.26 2ajwA7 PRO 6 HB3 0.00 0.08 0.12 -0.04 2.02 2.18 2ajwA7 PRO 6 HG2 0.02 -0.06 0.13 -0.04 2.03 2.08 2ajwA7 PRO 6 HG3 0.01 0.08 0.11 -0.04 2.03 2.20 2ajwA7 PRO 6 HD2 0.03 0.05 0.30 -0.04 3.68 4.01 2ajwA7 PRO 6 HD3 0.02 0.29 0.25 -0.04 3.65 4.17 2ajwA7 VAL 7 H 0.04 0.13 -0.17 -0.55 8.24 7.68 2ajwA7 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.94 2ajwA7 VAL 7 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 2ajwA7 VAL 7 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2ajwA7 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2ajwA7 CYS 8 H 0.08 0.09 -0.19 -0.55 8.50 7.93 2ajwA7 CYS 8 HA 0.31 -0.01 0.35 -0.75 4.58 4.48 2ajwA7 CYS 8 HB2 0.08 -0.07 0.08 -0.04 2.97 3.02 2ajwA7 CYS 8 HB3 0.07 0.36 -0.07 -0.04 2.97 3.29 2ajwA7 HIS 9 H 0.16 0.71 -0.17 -0.55 8.41 8.56 2ajwA7 HIS 9 HA 0.05 -0.02 0.29 -0.75 4.63 4.19 2ajwA7 HIS 9 HB2 0.02 0.42 0.09 -0.04 3.26 3.75 2ajwA7 HIS 9 HB3 0.02 -0.05 -0.02 -0.04 3.20 3.11 2ajwA7 HIS 9 HD2 0.01 0.17 -0.04 -0.04 6.97 7.07 2ajwA7 HIS 9 HE1 0.01 0.01 0.09 -0.04 7.75 7.82 2ajwA7 LEU 10 H 0.13 0.40 -0.30 -0.55 8.37 8.06 2ajwA7 LEU 10 HA 0.09 0.07 0.48 -0.75 4.35 4.24 2ajwA7 LEU 10 HB2 0.03 0.04 0.13 -0.04 1.64 1.80 2ajwA7 LEU 10 HB3 0.03 -0.00 0.20 -0.04 1.64 1.82 2ajwA7 LEU 10 HG 0.01 -0.01 -0.20 -0.04 1.64 1.39 2ajwA7 LEU 10 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2ajwA7 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2ajwA7 GLU 11 H 0.02 0.68 0.05 -0.55 8.60 8.80 2ajwA7 GLU 11 HA -0.07 0.03 0.47 -0.75 4.29 3.97 2ajwA7 GLU 11 HB2 -0.08 -0.02 0.13 -0.04 2.09 2.09 2ajwA7 GLU 11 HB3 -0.20 0.01 0.13 -0.04 1.99 1.89 2ajwA7 GLU 11 HG2 -0.22 -0.02 0.03 -0.04 2.34 2.09 2ajwA7 GLU 11 HG3 -0.15 -0.03 0.02 -0.04 2.34 2.14 2ajwA7 HIS 12 H 0.02 0.55 -0.13 -0.55 8.41 8.30 2ajwA7 HIS 12 HA -0.01 0.08 0.68 -0.75 4.63 4.63 2ajwA7 HIS 12 HB2 -0.03 0.21 0.13 -0.04 3.26 3.53 2ajwA7 HIS 12 HB3 -0.02 -0.14 0.16 -0.04 3.20 3.15 2ajwA7 HIS 12 HD2 0.00 -0.02 0.11 -0.04 6.97 7.02 2ajwA7 HIS 12 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2ajwA7 SER 13 H 0.02 0.44 -0.92 -0.55 8.46 7.45 2ajwA7 SER 13 HA 0.06 0.31 0.39 -0.75 4.49 4.49 2ajwA7 SER 13 HB2 0.04 -0.08 -0.03 -0.04 3.95 3.84 2ajwA7 SER 13 HB3 0.07 0.11 0.17 -0.04 3.93 4.24 2ajwA7 ASN 14 H 0.02 0.13 -0.24 -0.55 8.53 7.90 2ajwA7 ASN 14 HA 0.01 0.11 0.36 -0.75 4.76 4.48 2ajwA7 ASN 14 HB2 0.02 -0.03 0.02 -0.04 2.88 2.86 2ajwA7 ASN 14 HB3 0.01 0.01 0.01 -0.04 2.79 2.78 2ajwA7 ASN 14 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 2ajwA7 ASN 14 HD22 0.00 0.01 0.02 -0.04 7.74 7.74 2ajwA7 LEU 15 H 0.04 0.15 -0.42 -0.55 8.37 7.60 2ajwA7 LEU 15 HA -0.00 0.11 0.62 -0.75 4.35 4.33 2ajwA7 LEU 15 HB2 0.04 0.12 0.10 -0.04 1.64 1.87 2ajwA7 LEU 15 HB3 -0.03 -0.05 0.02 -0.04 1.64 1.54 2ajwA7 LEU 15 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 2ajwA7 LEU 15 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 2ajwA7 LEU 15 HD23 0.12 -0.03 -0.02 -0.04 0.89 0.91 2ajwA7 CYS 16 H -0.03 0.61 -0.13 -0.55 8.50 8.40 2ajwA7 CYS 16 HA -0.15 -0.06 0.50 -0.75 4.58 4.11 2ajwA7 CYS 16 HB2 -0.24 0.21 0.14 -0.04 2.97 3.04 2ajwA7 CYS 16 HB3 -0.83 -0.00 0.13 -0.04 2.97 2.23 2ajwA7 GLY 17 H -0.04 0.35 -0.85 -0.55 8.43 7.34 2ajwA7 GLY 17 HA2 0.00 0.14 0.43 -0.51 4.01 4.07 2ajwA7 GLY 17 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2ajwA7 GLY 18 H -0.02 0.90 -0.19 -0.55 8.43 8.57 2ajwA7 GLY 18 HA2 0.02 0.07 0.34 -0.51 4.01 3.93 2ajwA7 GLY 18 HA3 0.00 -0.08 0.29 -0.51 4.01 3.71 2ajwA7 ALA 19 H 0.03 0.06 0.09 -0.55 8.40 8.02 2ajwA7 ALA 19 HA 0.12 0.26 0.72 -0.75 4.34 4.68 2ajwA7 ALA 19 HB3 0.04 -0.03 0.12 -0.04 1.41 1.50 2ajwA7 ALA 20 H 0.03 0.08 0.11 -0.55 8.40 8.07 2ajwA7 ALA 20 HA 0.05 0.18 0.40 -0.75 4.34 4.23 2ajwA7 ALA 20 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 2ajwA7 GLY 21 H -0.01 -0.14 -0.32 -0.55 8.43 7.42 2ajwA7 GLY 21 HA2 -0.05 0.04 0.10 -0.51 4.01 3.60 2ajwA7 GLY 21 HA3 -0.09 0.02 0.19 -0.51 4.01 3.62 2ajwA7 GLY 22 H -0.07 0.05 0.04 -0.55 8.43 7.91 2ajwA7 GLY 22 HA2 -0.03 0.16 0.56 -0.51 4.01 4.18 2ajwA7 GLY 22 HA3 -0.05 -0.05 0.20 -0.51 4.01 3.60