============================================================================= 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 1.079 -0.013 -0.954 -99.200 -91.000 HIS 12 0.900 -2.373 -2.839 7.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA20 GLY 1 HA2 0.00 0.07 0.20 -0.51 4.01 3.78 2ajwA20 GLY 1 HA3 -0.01 0.22 0.16 -0.51 4.01 3.86 2ajwA20 CYS 2 H -0.03 0.73 0.12 -0.55 8.50 8.77 2ajwA20 CYS 2 HA -0.01 0.02 0.38 -0.75 4.58 4.22 2ajwA20 CYS 2 HB2 -0.09 0.07 0.12 -0.04 2.97 3.04 2ajwA20 CYS 2 HB3 -0.06 -0.01 0.09 -0.04 2.97 2.95 2ajwA20 CYS 3 H -0.02 0.03 -0.16 -0.55 8.50 7.80 2ajwA20 CYS 3 HA -0.01 0.13 0.29 -0.75 4.58 4.24 2ajwA20 CYS 3 HB2 0.02 -0.05 -0.05 -0.04 2.97 2.85 2ajwA20 CYS 3 HB3 0.04 0.09 -0.00 -0.04 2.97 3.06 2ajwA20 SER 4 H 0.03 0.21 -0.57 -0.55 8.46 7.59 2ajwA20 SER 4 HA 0.05 0.05 0.40 -0.75 4.49 4.23 2ajwA20 SER 4 HB2 0.02 -0.08 0.05 -0.04 3.95 3.90 2ajwA20 SER 4 HB3 0.02 0.17 0.07 -0.04 3.93 4.15 2ajwA20 ASN 5 H 0.05 0.34 -0.28 -0.55 8.53 8.10 2ajwA20 ASN 5 HA 0.04 0.17 0.74 -0.75 4.76 4.95 2ajwA20 ASN 5 HB2 0.05 0.10 0.21 -0.04 2.88 3.20 2ajwA20 ASN 5 HB3 0.05 -0.19 0.07 -0.04 2.79 2.67 2ajwA20 ASN 5 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2ajwA20 ASN 5 HD22 0.03 -0.06 0.02 -0.04 7.74 7.69 2ajwA20 PRO 6 HA 0.03 0.16 0.35 -0.51 4.44 4.46 2ajwA20 PRO 6 HB2 0.01 0.02 -0.00 -0.04 2.28 2.27 2ajwA20 PRO 6 HB3 -0.00 0.09 0.12 -0.04 2.02 2.18 2ajwA20 PRO 6 HG2 0.02 -0.07 0.15 -0.04 2.03 2.08 2ajwA20 PRO 6 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 2ajwA20 PRO 6 HD2 0.03 0.04 0.30 -0.04 3.68 4.01 2ajwA20 PRO 6 HD3 0.02 0.31 0.26 -0.04 3.65 4.20 2ajwA20 VAL 7 H 0.04 0.14 -0.10 -0.55 8.24 7.77 2ajwA20 VAL 7 HA 0.03 0.10 0.42 -0.75 4.13 3.93 2ajwA20 VAL 7 HB 0.05 -0.02 0.05 -0.04 2.12 2.15 2ajwA20 VAL 7 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 2ajwA20 VAL 7 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2ajwA20 CYS 8 H 0.08 0.06 -0.20 -0.55 8.50 7.89 2ajwA20 CYS 8 HA 0.31 0.00 0.35 -0.75 4.58 4.48 2ajwA20 CYS 8 HB2 0.09 -0.09 0.14 -0.04 2.97 3.06 2ajwA20 CYS 8 HB3 0.09 0.57 0.16 -0.04 2.97 3.74 2ajwA20 HIS 9 H 0.17 0.63 -0.27 -0.55 8.41 8.39 2ajwA20 HIS 9 HA 0.05 -0.02 0.22 -0.75 4.63 4.13 2ajwA20 HIS 9 HB2 0.02 0.22 0.04 -0.04 3.26 3.50 2ajwA20 HIS 9 HB3 0.02 -0.00 0.04 -0.04 3.20 3.22 2ajwA20 HIS 9 HD2 0.01 0.16 0.07 -0.04 6.97 7.16 2ajwA20 HIS 9 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 2ajwA20 LEU 10 H 0.13 0.47 -0.19 -0.55 8.37 8.23 2ajwA20 LEU 10 HA 0.12 0.08 0.50 -0.75 4.35 4.29 2ajwA20 LEU 10 HB2 0.03 0.10 0.21 -0.04 1.64 1.94 2ajwA20 LEU 10 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.54 2ajwA20 LEU 10 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 2ajwA20 LEU 10 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2ajwA20 LEU 10 HD23 -0.01 0.09 0.01 -0.04 0.89 0.94 2ajwA20 GLU 11 H 0.00 0.73 0.05 -0.55 8.60 8.83 2ajwA20 GLU 11 HA -0.12 0.02 0.42 -0.75 4.29 3.86 2ajwA20 GLU 11 HB2 -0.11 -0.03 0.10 -0.04 2.09 2.02 2ajwA20 GLU 11 HB3 -0.23 0.02 0.09 -0.04 1.99 1.83 2ajwA20 GLU 11 HG2 -0.76 0.00 -0.20 -0.04 2.34 1.34 2ajwA20 GLU 11 HG3 -0.21 -0.02 0.04 -0.04 2.34 2.11 2ajwA20 HIS 12 H -0.02 0.58 -0.32 -0.55 8.41 8.11 2ajwA20 HIS 12 HA -0.01 0.12 0.84 -0.75 4.63 4.83 2ajwA20 HIS 12 HB2 -0.03 0.17 0.15 -0.04 3.26 3.51 2ajwA20 HIS 12 HB3 -0.03 -0.12 0.16 -0.04 3.20 3.18 2ajwA20 HIS 12 HD2 0.00 -0.02 0.13 -0.04 6.97 7.04 2ajwA20 HIS 12 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 2ajwA20 SER 13 H -0.00 0.39 -0.66 -0.55 8.46 7.64 2ajwA20 SER 13 HA 0.01 0.30 0.34 -0.75 4.49 4.39 2ajwA20 SER 13 HB2 0.04 -0.07 -0.05 -0.04 3.95 3.83 2ajwA20 SER 13 HB3 0.07 0.07 0.16 -0.04 3.93 4.19 2ajwA20 ASN 14 H 0.01 0.11 -0.27 -0.55 8.53 7.83 2ajwA20 ASN 14 HA 0.00 0.08 0.34 -0.75 4.76 4.43 2ajwA20 ASN 14 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 2ajwA20 ASN 14 HB3 0.01 0.02 0.00 -0.04 2.79 2.78 2ajwA20 ASN 14 HD21 0.00 0.01 0.04 -0.04 7.03 7.04 2ajwA20 ASN 14 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 2ajwA20 LEU 15 H 0.02 0.19 -0.49 -0.55 8.37 7.54 2ajwA20 LEU 15 HA -0.01 0.11 0.63 -0.75 4.35 4.32 2ajwA20 LEU 15 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 2ajwA20 LEU 15 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.57 2ajwA20 LEU 15 HG 0.06 -0.07 -0.01 -0.04 1.64 1.58 2ajwA20 LEU 15 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2ajwA20 LEU 15 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 2ajwA20 CYS 16 H -0.08 0.63 0.03 -0.55 8.50 8.53 2ajwA20 CYS 16 HA -0.12 0.09 0.54 -0.75 4.58 4.34 2ajwA20 CYS 16 HB2 -0.42 0.19 0.07 -0.04 2.97 2.77 2ajwA20 CYS 16 HB3 -0.64 -0.04 0.14 -0.04 2.97 2.38 2ajwA20 GLY 17 H -0.05 0.30 -0.90 -0.55 8.43 7.24 2ajwA20 GLY 17 HA2 0.00 0.10 0.46 -0.51 4.01 4.06 2ajwA20 GLY 17 HA3 -0.01 0.01 0.24 -0.51 4.01 3.75 2ajwA20 GLY 18 H -0.02 0.22 -0.11 -0.55 8.43 7.98 2ajwA20 GLY 18 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 2ajwA20 GLY 18 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 2ajwA20 ALA 19 H 0.01 0.15 0.08 -0.55 8.40 8.09 2ajwA20 ALA 19 HA 0.00 -0.01 0.33 -0.75 4.34 3.91 2ajwA20 ALA 19 HB3 0.00 0.06 0.05 -0.04 1.41 1.48 2ajwA20 ALA 20 H -0.01 0.01 -0.28 -0.55 8.40 7.58 2ajwA20 ALA 20 HA -0.01 0.19 0.61 -0.75 4.34 4.37 2ajwA20 ALA 20 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 2ajwA20 GLY 21 H -0.01 0.10 -0.06 -0.55 8.43 7.92 2ajwA20 GLY 21 HA2 -0.02 -0.02 0.46 -0.51 4.01 3.93 2ajwA20 GLY 21 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2ajwA20 GLY 22 H -0.02 -0.05 0.11 -0.55 8.43 7.92 2ajwA20 GLY 22 HA2 -0.01 0.14 0.47 -0.51 4.01 4.09 2ajwA20 GLY 22 HA3 -0.03 0.03 0.14 -0.51 4.01 3.64