============================================================================= 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 1.185 0.031 -0.938 -99.200 -91.000 HIS 12 0.900 -2.461 -2.817 7.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA9 GLY 1 HA2 0.01 0.09 0.19 -0.51 4.01 3.79 2ajwA9 GLY 1 HA3 -0.00 0.25 0.15 -0.51 4.01 3.89 2ajwA9 CYS 2 H -0.02 0.46 0.12 -0.55 8.50 8.51 2ajwA9 CYS 2 HA 0.00 0.06 0.41 -0.75 4.58 4.30 2ajwA9 CYS 2 HB2 -0.07 0.09 0.11 -0.04 2.97 3.06 2ajwA9 CYS 2 HB3 -0.05 -0.09 0.09 -0.04 2.97 2.88 2ajwA9 CYS 3 H -0.00 -0.03 -0.11 -0.55 8.50 7.81 2ajwA9 CYS 3 HA 0.04 0.16 0.32 -0.75 4.58 4.34 2ajwA9 CYS 3 HB2 0.04 -0.05 -0.08 -0.04 2.97 2.83 2ajwA9 CYS 3 HB3 0.10 0.18 0.01 -0.04 2.97 3.21 2ajwA9 SER 4 H 0.04 0.02 -0.65 -0.55 8.46 7.33 2ajwA9 SER 4 HA 0.05 0.07 0.35 -0.75 4.49 4.20 2ajwA9 SER 4 HB2 0.02 0.17 0.03 -0.04 3.95 4.14 2ajwA9 SER 4 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2ajwA9 ASN 5 H 0.06 0.30 -0.36 -0.55 8.53 7.98 2ajwA9 ASN 5 HA 0.03 0.16 0.71 -0.75 4.76 4.92 2ajwA9 ASN 5 HB2 0.05 0.11 0.23 -0.04 2.88 3.23 2ajwA9 ASN 5 HB3 0.05 -0.22 0.07 -0.04 2.79 2.65 2ajwA9 ASN 5 HD21 0.02 0.07 -0.02 -0.04 7.03 7.06 2ajwA9 ASN 5 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 2ajwA9 PRO 6 HA 0.01 0.16 0.35 -0.51 4.44 4.45 2ajwA9 PRO 6 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2ajwA9 PRO 6 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2ajwA9 PRO 6 HG2 0.01 -0.07 0.14 -0.04 2.03 2.08 2ajwA9 PRO 6 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 2ajwA9 PRO 6 HD2 0.02 0.04 0.31 -0.04 3.68 4.01 2ajwA9 PRO 6 HD3 0.01 0.32 0.27 -0.04 3.65 4.21 2ajwA9 VAL 7 H 0.04 0.14 -0.14 -0.55 8.24 7.73 2ajwA9 VAL 7 HA 0.03 0.11 0.44 -0.75 4.13 3.95 2ajwA9 VAL 7 HB 0.05 -0.03 0.06 -0.04 2.12 2.16 2ajwA9 VAL 7 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2ajwA9 VAL 7 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 2ajwA9 CYS 8 H 0.08 0.07 -0.16 -0.55 8.50 7.95 2ajwA9 CYS 8 HA 0.30 -0.01 0.38 -0.75 4.58 4.50 2ajwA9 CYS 8 HB2 0.09 -0.08 0.15 -0.04 2.97 3.09 2ajwA9 CYS 8 HB3 0.09 0.60 0.20 -0.04 2.97 3.82 2ajwA9 HIS 9 H 0.17 0.67 -0.21 -0.55 8.41 8.49 2ajwA9 HIS 9 HA 0.05 -0.04 0.24 -0.75 4.63 4.13 2ajwA9 HIS 9 HB2 0.02 0.21 0.07 -0.04 3.26 3.53 2ajwA9 HIS 9 HB3 0.02 -0.01 0.05 -0.04 3.20 3.21 2ajwA9 HIS 9 HD2 0.01 0.09 0.13 -0.04 6.97 7.16 2ajwA9 HIS 9 HE1 0.01 -0.08 0.09 -0.04 7.75 7.73 2ajwA9 LEU 10 H 0.13 0.46 -0.23 -0.55 8.37 8.18 2ajwA9 LEU 10 HA 0.12 0.06 0.47 -0.75 4.35 4.25 2ajwA9 LEU 10 HB2 0.04 0.04 0.14 -0.04 1.64 1.82 2ajwA9 LEU 10 HB3 0.03 -0.01 0.20 -0.04 1.64 1.82 2ajwA9 LEU 10 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 2ajwA9 LEU 10 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 2ajwA9 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 2ajwA9 GLU 11 H -0.00 0.72 0.05 -0.55 8.60 8.82 2ajwA9 GLU 11 HA -0.10 0.02 0.44 -0.75 4.29 3.89 2ajwA9 GLU 11 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.03 2ajwA9 GLU 11 HB3 -0.26 0.01 0.13 -0.04 1.99 1.83 2ajwA9 GLU 11 HG2 -0.53 -0.01 -0.20 -0.04 2.34 1.56 2ajwA9 GLU 11 HG3 -0.20 -0.02 0.02 -0.04 2.34 2.10 2ajwA9 HIS 12 H -0.04 0.56 -0.18 -0.55 8.41 8.21 2ajwA9 HIS 12 HA -0.01 0.10 0.73 -0.75 4.63 4.70 2ajwA9 HIS 12 HB2 -0.03 0.18 0.16 -0.04 3.26 3.53 2ajwA9 HIS 12 HB3 -0.03 -0.13 0.17 -0.04 3.20 3.17 2ajwA9 HIS 12 HD2 0.00 -0.03 0.15 -0.04 6.97 7.05 2ajwA9 HIS 12 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2ajwA9 SER 13 H -0.00 0.43 -0.80 -0.55 8.46 7.54 2ajwA9 SER 13 HA -0.02 0.31 0.33 -0.75 4.49 4.36 2ajwA9 SER 13 HB2 0.02 -0.08 -0.06 -0.04 3.95 3.79 2ajwA9 SER 13 HB3 0.06 0.10 0.14 -0.04 3.93 4.19 2ajwA9 ASN 14 H 0.01 0.12 -0.28 -0.55 8.53 7.84 2ajwA9 ASN 14 HA 0.00 0.09 0.34 -0.75 4.76 4.44 2ajwA9 ASN 14 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2ajwA9 ASN 14 HB3 0.02 -0.03 0.00 -0.04 2.79 2.74 2ajwA9 ASN 14 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.86 2ajwA9 ASN 14 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2ajwA9 LEU 15 H 0.02 0.16 -0.43 -0.55 8.37 7.58 2ajwA9 LEU 15 HA -0.01 0.12 0.62 -0.75 4.35 4.32 2ajwA9 LEU 15 HB2 0.02 0.12 0.12 -0.04 1.64 1.86 2ajwA9 LEU 15 HB3 -0.03 -0.05 -0.01 -0.04 1.64 1.51 2ajwA9 LEU 15 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 2ajwA9 LEU 15 HD13 -0.00 0.01 -0.06 -0.04 0.93 0.84 2ajwA9 LEU 15 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 2ajwA9 CYS 16 H -0.07 0.72 -0.01 -0.55 8.50 8.58 2ajwA9 CYS 16 HA -0.14 0.04 0.65 -0.75 4.58 4.38 2ajwA9 CYS 16 HB2 -0.33 0.25 0.09 -0.04 2.97 2.94 2ajwA9 CYS 16 HB3 -0.82 0.02 0.20 -0.04 2.97 2.33 2ajwA9 GLY 17 H -0.06 0.29 -0.75 -0.55 8.43 7.36 2ajwA9 GLY 17 HA2 -0.01 0.14 0.45 -0.51 4.01 4.08 2ajwA9 GLY 17 HA3 -0.01 0.00 0.31 -0.51 4.01 3.80 2ajwA9 GLY 18 H -0.06 0.78 -0.53 -0.55 8.43 8.08 2ajwA9 GLY 18 HA2 0.06 0.06 0.26 -0.51 4.01 3.88 2ajwA9 GLY 18 HA3 0.02 -0.01 0.44 -0.51 4.01 3.95 2ajwA9 ALA 19 H 0.03 0.17 -0.02 -0.55 8.40 8.04 2ajwA9 ALA 19 HA 0.09 0.15 0.61 -0.75 4.34 4.44 2ajwA9 ALA 19 HB3 0.06 0.02 0.03 -0.04 1.41 1.48 2ajwA9 ALA 20 H 0.00 0.15 -0.14 -0.55 8.40 7.86 2ajwA9 ALA 20 HA 0.01 0.20 0.67 -0.75 4.34 4.46 2ajwA9 ALA 20 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2ajwA9 GLY 21 H 0.00 0.05 -0.16 -0.55 8.43 7.77 2ajwA9 GLY 21 HA2 -0.02 0.27 0.70 -0.51 4.01 4.45 2ajwA9 GLY 21 HA3 -0.03 -0.13 0.34 -0.51 4.01 3.68 2ajwA9 GLY 22 H -0.02 -0.08 0.05 -0.55 8.43 7.84 2ajwA9 GLY 22 HA2 -0.01 0.16 0.37 -0.51 4.01 4.02 2ajwA9 GLY 22 HA3 -0.01 0.04 0.16 -0.51 4.01 3.69