============================================================================= 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 1.252 -0.071 -1.147 -99.200 -91.000 HIS 12 0.900 -2.411 -2.804 7.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA15 GLY 1 HA2 -0.00 0.17 0.23 -0.51 4.01 3.89 2ajwA15 GLY 1 HA3 -0.01 0.07 0.19 -0.51 4.01 3.74 2ajwA15 CYS 2 H -0.03 0.12 0.12 -0.55 8.50 8.17 2ajwA15 CYS 2 HA -0.00 0.12 0.50 -0.75 4.58 4.44 2ajwA15 CYS 2 HB2 -0.05 0.03 0.12 -0.04 2.97 3.02 2ajwA15 CYS 2 HB3 -0.06 -0.00 0.04 -0.04 2.97 2.91 2ajwA15 CYS 3 H -0.02 -0.01 -0.21 -0.55 8.50 7.71 2ajwA15 CYS 3 HA 0.01 0.01 0.14 -0.75 4.58 3.99 2ajwA15 CYS 3 HB2 -0.05 0.13 -0.31 -0.04 2.97 2.71 2ajwA15 CYS 3 HB3 -0.23 0.08 -0.06 -0.04 2.97 2.72 2ajwA15 SER 4 H 0.03 0.25 -0.94 -0.55 8.46 7.26 2ajwA15 SER 4 HA 0.07 0.04 0.31 -0.75 4.49 4.16 2ajwA15 SER 4 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 2ajwA15 SER 4 HB3 0.02 0.03 0.03 -0.04 3.93 3.97 2ajwA15 ASN 5 H 0.05 0.47 -0.36 -0.55 8.53 8.14 2ajwA15 ASN 5 HA 0.04 0.17 0.68 -0.75 4.76 4.89 2ajwA15 ASN 5 HB2 0.05 0.07 0.21 -0.04 2.88 3.17 2ajwA15 ASN 5 HB3 0.04 -0.15 0.08 -0.04 2.79 2.72 2ajwA15 ASN 5 HD21 0.02 0.08 0.17 -0.04 7.03 7.26 2ajwA15 ASN 5 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2ajwA15 PRO 6 HA 0.03 0.16 0.33 -0.51 4.44 4.45 2ajwA15 PRO 6 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2ajwA15 PRO 6 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2ajwA15 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA15 PRO 6 HG3 0.00 0.12 0.11 -0.04 2.03 2.23 2ajwA15 PRO 6 HD2 0.02 0.01 0.24 -0.04 3.68 3.92 2ajwA15 PRO 6 HD3 0.02 0.37 0.34 -0.04 3.65 4.35 2ajwA15 VAL 7 H 0.04 0.14 -0.19 -0.55 8.24 7.68 2ajwA15 VAL 7 HA 0.03 0.10 0.42 -0.75 4.13 3.92 2ajwA15 VAL 7 HB 0.05 -0.03 0.05 -0.04 2.12 2.15 2ajwA15 VAL 7 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2ajwA15 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA15 CYS 8 H 0.08 0.10 -0.18 -0.55 8.50 7.96 2ajwA15 CYS 8 HA 0.29 -0.00 0.34 -0.75 4.58 4.45 2ajwA15 CYS 8 HB2 0.10 -0.06 0.08 -0.04 2.97 3.04 2ajwA15 CYS 8 HB3 0.09 0.39 -0.04 -0.04 2.97 3.36 2ajwA15 HIS 9 H 0.16 0.66 -0.27 -0.55 8.41 8.42 2ajwA15 HIS 9 HA 0.05 -0.03 0.29 -0.75 4.63 4.17 2ajwA15 HIS 9 HB2 0.02 0.34 0.03 -0.04 3.26 3.62 2ajwA15 HIS 9 HB3 0.02 -0.01 0.02 -0.04 3.20 3.19 2ajwA15 HIS 9 HD2 0.01 0.18 -0.04 -0.04 6.97 7.08 2ajwA15 HIS 9 HE1 0.01 0.01 0.04 -0.04 7.75 7.77 2ajwA15 LEU 10 H 0.12 0.46 -0.22 -0.55 8.37 8.19 2ajwA15 LEU 10 HA 0.11 0.09 0.54 -0.75 4.35 4.33 2ajwA15 LEU 10 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 2ajwA15 LEU 10 HB3 0.01 -0.05 0.02 -0.04 1.64 1.58 2ajwA15 LEU 10 HG 0.02 0.20 0.10 -0.04 1.64 1.93 2ajwA15 LEU 10 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2ajwA15 LEU 10 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2ajwA15 GLU 11 H -0.01 0.72 0.07 -0.55 8.60 8.83 2ajwA15 GLU 11 HA -0.12 0.02 0.43 -0.75 4.29 3.87 2ajwA15 GLU 11 HB2 -0.12 -0.02 0.11 -0.04 2.09 2.03 2ajwA15 GLU 11 HB3 -0.25 0.01 0.10 -0.04 1.99 1.80 2ajwA15 GLU 11 HG2 -0.80 -0.01 -0.21 -0.04 2.34 1.28 2ajwA15 GLU 11 HG3 -0.22 -0.01 0.04 -0.04 2.34 2.11 2ajwA15 HIS 12 H -0.03 0.61 -0.27 -0.55 8.41 8.17 2ajwA15 HIS 12 HA -0.01 0.13 0.86 -0.75 4.63 4.87 2ajwA15 HIS 12 HB2 -0.03 0.17 0.15 -0.04 3.26 3.52 2ajwA15 HIS 12 HB3 -0.02 -0.16 0.18 -0.04 3.20 3.15 2ajwA15 HIS 12 HD2 0.00 -0.03 0.08 -0.04 6.97 6.98 2ajwA15 HIS 12 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 2ajwA15 SER 13 H 0.00 0.43 -0.64 -0.55 8.46 7.70 2ajwA15 SER 13 HA 0.02 0.30 0.38 -0.75 4.49 4.44 2ajwA15 SER 13 HB2 0.03 -0.06 -0.04 -0.04 3.95 3.84 2ajwA15 SER 13 HB3 0.06 0.12 0.17 -0.04 3.93 4.24 2ajwA15 ASN 14 H 0.02 0.13 -0.35 -0.55 8.53 7.79 2ajwA15 ASN 14 HA 0.01 0.10 0.35 -0.75 4.76 4.46 2ajwA15 ASN 14 HB2 0.01 0.05 0.07 -0.04 2.88 2.98 2ajwA15 ASN 14 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 2ajwA15 ASN 14 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2ajwA15 ASN 14 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 2ajwA15 LEU 15 H 0.03 0.26 -0.25 -0.55 8.37 7.87 2ajwA15 LEU 15 HA -0.01 0.03 0.66 -0.75 4.35 4.27 2ajwA15 LEU 15 HB2 0.01 0.18 0.15 -0.04 1.64 1.94 2ajwA15 LEU 15 HB3 -0.03 -0.08 0.05 -0.04 1.64 1.54 2ajwA15 LEU 15 HG -0.03 0.01 0.03 -0.04 1.64 1.61 2ajwA15 LEU 15 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.88 2ajwA15 LEU 15 HD23 0.06 0.02 0.01 -0.04 0.89 0.94 2ajwA15 CYS 16 H -0.05 0.70 -0.01 -0.55 8.50 8.59 2ajwA15 CYS 16 HA -0.16 0.03 0.50 -0.75 4.58 4.20 2ajwA15 CYS 16 HB2 -0.29 0.18 0.15 -0.04 2.97 2.96 2ajwA15 CYS 16 HB3 -0.95 0.02 0.18 -0.04 2.97 2.18 2ajwA15 GLY 17 H -0.04 0.12 -0.88 -0.55 8.43 7.08 2ajwA15 GLY 17 HA2 -0.01 0.04 0.31 -0.51 4.01 3.84 2ajwA15 GLY 17 HA3 -0.00 0.13 0.34 -0.51 4.01 3.97 2ajwA15 GLY 18 H -0.01 0.33 -0.00 -0.55 8.43 8.21 2ajwA15 GLY 18 HA2 0.00 0.07 0.56 -0.51 4.01 4.13 2ajwA15 GLY 18 HA3 -0.00 0.04 0.42 -0.51 4.01 3.95 2ajwA15 ALA 19 H -0.01 0.08 0.12 -0.55 8.40 8.04 2ajwA15 ALA 19 HA -0.01 0.21 0.88 -0.75 4.34 4.66 2ajwA15 ALA 19 HB3 -0.01 -0.07 0.15 -0.04 1.41 1.44 2ajwA15 ALA 20 H -0.02 0.08 0.20 -0.55 8.40 8.11 2ajwA15 ALA 20 HA -0.02 0.13 0.27 -0.75 4.34 3.97 2ajwA15 ALA 20 HB3 -0.01 0.06 0.04 -0.04 1.41 1.46 2ajwA15 GLY 21 H -0.04 0.50 0.30 -0.55 8.43 8.64 2ajwA15 GLY 21 HA2 -0.04 -0.00 0.49 -0.51 4.01 3.95 2ajwA15 GLY 21 HA3 -0.06 -0.03 0.13 -0.51 4.01 3.53 2ajwA15 GLY 22 H -0.03 0.03 0.11 -0.55 8.43 7.99 2ajwA15 GLY 22 HA2 -0.02 0.17 0.52 -0.51 4.01 4.17 2ajwA15 GLY 22 HA3 -0.01 0.06 0.11 -0.51 4.01 3.66