============================================================================= 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 1.220 -0.013 -1.121 -99.200 -91.000 HIS 12 0.900 -2.462 -2.733 7.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA2 GLY 1 HA2 0.00 0.08 0.23 -0.51 4.01 3.82 2ajwA2 GLY 1 HA3 -0.01 0.28 0.18 -0.51 4.01 3.96 2ajwA2 CYS 2 H -0.02 0.28 0.10 -0.55 8.50 8.32 2ajwA2 CYS 2 HA 0.00 0.08 0.45 -0.75 4.58 4.35 2ajwA2 CYS 2 HB2 -0.04 0.06 0.12 -0.04 2.97 3.06 2ajwA2 CYS 2 HB3 -0.05 0.04 0.03 -0.04 2.97 2.95 2ajwA2 CYS 3 H -0.02 0.13 -0.24 -0.55 8.50 7.82 2ajwA2 CYS 3 HA 0.01 0.02 0.16 -0.75 4.58 4.01 2ajwA2 CYS 3 HB2 -0.04 0.22 -0.04 -0.04 2.97 3.08 2ajwA2 CYS 3 HB3 -0.20 0.04 0.03 -0.04 2.97 2.79 2ajwA2 SER 4 H 0.03 0.25 -0.82 -0.55 8.46 7.37 2ajwA2 SER 4 HA 0.07 0.07 0.34 -0.75 4.49 4.22 2ajwA2 SER 4 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 2ajwA2 SER 4 HB3 0.03 -0.07 0.07 -0.04 3.93 3.92 2ajwA2 ASN 5 H 0.05 0.47 -0.35 -0.55 8.53 8.15 2ajwA2 ASN 5 HA 0.04 0.16 0.69 -0.75 4.76 4.89 2ajwA2 ASN 5 HB2 0.05 0.04 0.20 -0.04 2.88 3.13 2ajwA2 ASN 5 HB3 0.04 -0.12 0.09 -0.04 2.79 2.76 2ajwA2 ASN 5 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 2ajwA2 ASN 5 HD22 0.02 0.02 0.01 -0.04 7.74 7.74 2ajwA2 PRO 6 HA 0.02 0.15 0.33 -0.51 4.44 4.44 2ajwA2 PRO 6 HB2 0.01 0.02 -0.02 -0.04 2.28 2.24 2ajwA2 PRO 6 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2ajwA2 PRO 6 HG2 0.02 -0.06 0.13 -0.04 2.03 2.07 2ajwA2 PRO 6 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2ajwA2 PRO 6 HD2 0.02 0.05 0.30 -0.04 3.68 4.01 2ajwA2 PRO 6 HD3 0.02 0.30 0.25 -0.04 3.65 4.18 2ajwA2 VAL 7 H 0.04 0.12 -0.20 -0.55 8.24 7.65 2ajwA2 VAL 7 HA 0.02 0.10 0.42 -0.75 4.13 3.91 2ajwA2 VAL 7 HB 0.04 -0.03 0.05 -0.04 2.12 2.15 2ajwA2 VAL 7 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 2ajwA2 VAL 7 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2ajwA2 CYS 8 H 0.08 0.09 -0.17 -0.55 8.50 7.95 2ajwA2 CYS 8 HA 0.28 -0.01 0.33 -0.75 4.58 4.44 2ajwA2 CYS 8 HB2 0.10 -0.08 0.08 -0.04 2.97 3.03 2ajwA2 CYS 8 HB3 0.09 0.40 -0.02 -0.04 2.97 3.40 2ajwA2 HIS 9 H 0.16 0.67 -0.23 -0.55 8.41 8.46 2ajwA2 HIS 9 HA 0.05 -0.00 0.30 -0.75 4.63 4.22 2ajwA2 HIS 9 HB2 0.02 0.39 0.05 -0.04 3.26 3.68 2ajwA2 HIS 9 HB3 0.02 -0.05 0.01 -0.04 3.20 3.13 2ajwA2 HIS 9 HD2 0.01 0.14 -0.04 -0.04 6.97 7.04 2ajwA2 HIS 9 HE1 0.01 -0.04 0.00 -0.04 7.75 7.68 2ajwA2 LEU 10 H 0.12 0.47 -0.19 -0.55 8.37 8.23 2ajwA2 LEU 10 HA 0.11 0.08 0.50 -0.75 4.35 4.28 2ajwA2 LEU 10 HB2 0.02 0.14 0.21 -0.04 1.64 1.97 2ajwA2 LEU 10 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 2ajwA2 LEU 10 HG -0.01 -0.06 0.02 -0.04 1.64 1.55 2ajwA2 LEU 10 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2ajwA2 LEU 10 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2ajwA2 GLU 11 H -0.01 0.70 0.04 -0.55 8.60 8.77 2ajwA2 GLU 11 HA -0.11 0.01 0.43 -0.75 4.29 3.87 2ajwA2 GLU 11 HB2 -0.13 -0.03 0.11 -0.04 2.09 2.01 2ajwA2 GLU 11 HB3 -0.30 0.02 0.10 -0.04 1.99 1.77 2ajwA2 GLU 11 HG2 -0.54 -0.01 -0.18 -0.04 2.34 1.57 2ajwA2 GLU 11 HG3 -0.20 -0.03 0.02 -0.04 2.34 2.09 2ajwA2 HIS 12 H -0.04 0.57 -0.26 -0.55 8.41 8.13 2ajwA2 HIS 12 HA -0.00 0.11 0.80 -0.75 4.63 4.79 2ajwA2 HIS 12 HB2 -0.03 0.22 0.15 -0.04 3.26 3.57 2ajwA2 HIS 12 HB3 -0.02 -0.13 0.17 -0.04 3.20 3.17 2ajwA2 HIS 12 HD2 0.00 -0.04 0.09 -0.04 6.97 6.98 2ajwA2 HIS 12 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.66 2ajwA2 SER 13 H 0.01 0.41 -0.63 -0.55 8.46 7.70 2ajwA2 SER 13 HA 0.02 0.26 0.33 -0.75 4.49 4.35 2ajwA2 SER 13 HB2 0.02 -0.05 0.04 -0.04 3.95 3.92 2ajwA2 SER 13 HB3 0.05 -0.07 0.01 -0.04 3.93 3.87 2ajwA2 ASN 14 H 0.03 0.09 -0.42 -0.55 8.53 7.68 2ajwA2 ASN 14 HA 0.01 0.08 0.35 -0.75 4.76 4.45 2ajwA2 ASN 14 HB2 0.02 0.01 0.03 -0.04 2.88 2.89 2ajwA2 ASN 14 HB3 0.02 0.01 0.06 -0.04 2.79 2.83 2ajwA2 ASN 14 HD21 0.02 0.00 -0.10 -0.04 7.03 6.92 2ajwA2 ASN 14 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.67 2ajwA2 LEU 15 H 0.03 0.24 -0.33 -0.55 8.37 7.77 2ajwA2 LEU 15 HA -0.01 0.13 0.75 -0.75 4.35 4.46 2ajwA2 LEU 15 HB2 -0.00 0.09 0.10 -0.04 1.64 1.79 2ajwA2 LEU 15 HB3 -0.04 -0.00 0.02 -0.04 1.64 1.58 2ajwA2 LEU 15 HG 0.03 -0.08 -0.05 -0.04 1.64 1.50 2ajwA2 LEU 15 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.81 2ajwA2 LEU 15 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2ajwA2 CYS 16 H -0.04 0.69 0.05 -0.55 8.50 8.65 2ajwA2 CYS 16 HA -0.16 0.01 0.44 -0.75 4.58 4.12 2ajwA2 CYS 16 HB2 -0.29 0.19 0.08 -0.04 2.97 2.91 2ajwA2 CYS 16 HB3 -0.88 -0.01 0.14 -0.04 2.97 2.17 2ajwA2 GLY 17 H -0.05 0.33 -0.96 -0.55 8.43 7.21 2ajwA2 GLY 17 HA2 0.00 0.10 0.53 -0.51 4.01 4.13 2ajwA2 GLY 17 HA3 -0.01 0.02 0.21 -0.51 4.01 3.73 2ajwA2 GLY 18 H 0.04 0.16 0.14 -0.55 8.43 8.22 2ajwA2 GLY 18 HA2 0.03 0.03 0.34 -0.51 4.01 3.90 2ajwA2 GLY 18 HA3 0.02 -0.03 0.46 -0.51 4.01 3.94 2ajwA2 ALA 19 H 0.01 0.12 0.23 -0.55 8.40 8.22 2ajwA2 ALA 19 HA 0.03 0.06 0.35 -0.75 4.34 4.02 2ajwA2 ALA 19 HB3 0.01 -0.01 0.06 -0.04 1.41 1.44 2ajwA2 ALA 20 H -0.02 0.31 -0.44 -0.55 8.40 7.71 2ajwA2 ALA 20 HA -0.10 0.04 0.07 -0.75 4.34 3.60 2ajwA2 ALA 20 HB3 -0.19 0.06 -0.19 -0.04 1.41 1.05 2ajwA2 GLY 21 H -0.02 0.04 -0.12 -0.55 8.43 7.78 2ajwA2 GLY 21 HA2 -0.01 0.07 0.42 -0.51 4.01 3.98 2ajwA2 GLY 21 HA3 -0.01 -0.01 0.24 -0.51 4.01 3.71 2ajwA2 GLY 22 H -0.01 0.14 0.10 -0.55 8.43 8.11 2ajwA2 GLY 22 HA2 -0.02 -0.01 0.16 -0.51 4.01 3.63 2ajwA2 GLY 22 HA3 -0.03 0.03 0.32 -0.51 4.01 3.81