============================================================================= 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 1.059 -0.218 -1.361 -99.200 -91.000 HIS 12 0.900 -2.535 -2.965 7.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA1 GLY 1 HA2 -0.01 0.03 0.14 -0.51 4.01 3.67 2ajwA1 GLY 1 HA3 -0.02 0.22 0.10 -0.51 4.01 3.81 2ajwA1 CYS 2 H -0.04 0.48 -0.08 -0.55 8.50 8.31 2ajwA1 CYS 2 HA -0.02 0.00 0.35 -0.75 4.58 4.16 2ajwA1 CYS 2 HB2 -0.08 0.07 0.14 -0.04 2.97 3.06 2ajwA1 CYS 2 HB3 -0.05 0.12 0.10 -0.04 2.97 3.10 2ajwA1 CYS 3 H -0.03 0.12 -0.36 -0.55 8.50 7.67 2ajwA1 CYS 3 HA 0.03 0.06 0.24 -0.75 4.58 4.14 2ajwA1 CYS 3 HB2 0.01 0.02 -0.10 -0.04 2.97 2.85 2ajwA1 CYS 3 HB3 0.10 0.04 -0.03 -0.04 2.97 3.04 2ajwA1 SER 4 H 0.02 0.41 -0.66 -0.55 8.46 7.68 2ajwA1 SER 4 HA 0.04 0.02 0.34 -0.75 4.49 4.13 2ajwA1 SER 4 HB2 0.02 0.02 0.03 -0.04 3.95 3.98 2ajwA1 SER 4 HB3 0.02 -0.07 0.05 -0.04 3.93 3.88 2ajwA1 ASN 5 H 0.04 0.41 -0.19 -0.55 8.53 8.24 2ajwA1 ASN 5 HA 0.03 0.18 0.74 -0.75 4.76 4.96 2ajwA1 ASN 5 HB2 0.05 0.03 0.20 -0.04 2.88 3.12 2ajwA1 ASN 5 HB3 0.04 -0.13 0.08 -0.04 2.79 2.74 2ajwA1 ASN 5 HD21 0.02 -0.05 0.03 -0.04 7.03 6.99 2ajwA1 ASN 5 HD22 0.02 0.03 -0.01 -0.04 7.74 7.73 2ajwA1 PRO 6 HA 0.04 0.15 0.34 -0.51 4.44 4.46 2ajwA1 PRO 6 HB2 0.01 -0.03 0.06 -0.04 2.28 2.29 2ajwA1 PRO 6 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2ajwA1 PRO 6 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2ajwA1 PRO 6 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 2ajwA1 PRO 6 HD2 0.02 0.00 0.25 -0.04 3.68 3.92 2ajwA1 PRO 6 HD3 0.03 0.41 0.37 -0.04 3.65 4.42 2ajwA1 VAL 7 H 0.04 0.14 -0.15 -0.55 8.24 7.72 2ajwA1 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.93 2ajwA1 VAL 7 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 2ajwA1 VAL 7 HG13 0.02 0.01 -0.03 -0.04 0.97 0.92 2ajwA1 VAL 7 HG23 0.02 0.02 0.05 -0.04 0.95 0.99 2ajwA1 CYS 8 H 0.08 0.06 -0.23 -0.55 8.50 7.86 2ajwA1 CYS 8 HA 0.27 -0.01 0.32 -0.75 4.58 4.40 2ajwA1 CYS 8 HB2 0.09 -0.11 0.14 -0.04 2.97 3.05 2ajwA1 CYS 8 HB3 0.08 0.55 0.11 -0.04 2.97 3.67 2ajwA1 HIS 9 H 0.16 0.59 -0.33 -0.55 8.41 8.29 2ajwA1 HIS 9 HA 0.04 -0.04 0.20 -0.75 4.63 4.07 2ajwA1 HIS 9 HB2 0.02 0.16 0.04 -0.04 3.26 3.44 2ajwA1 HIS 9 HB3 0.02 0.08 0.05 -0.04 3.20 3.30 2ajwA1 HIS 9 HD2 0.01 0.07 0.02 -0.04 6.97 7.02 2ajwA1 HIS 9 HE1 0.01 0.03 0.03 -0.04 7.75 7.77 2ajwA1 LEU 10 H 0.13 0.35 -0.25 -0.55 8.37 8.05 2ajwA1 LEU 10 HA 0.11 0.09 0.54 -0.75 4.35 4.34 2ajwA1 LEU 10 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 2ajwA1 LEU 10 HB3 0.02 0.02 0.17 -0.04 1.64 1.81 2ajwA1 LEU 10 HG 0.00 -0.00 -0.19 -0.04 1.64 1.40 2ajwA1 LEU 10 HD13 0.02 -0.00 0.03 -0.04 0.93 0.93 2ajwA1 LEU 10 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2ajwA1 GLU 11 H 0.00 0.76 0.10 -0.55 8.60 8.92 2ajwA1 GLU 11 HA -0.12 0.01 0.39 -0.75 4.29 3.82 2ajwA1 GLU 11 HB2 -0.09 -0.02 0.08 -0.04 2.09 2.02 2ajwA1 GLU 11 HB3 -0.16 -0.00 0.03 -0.04 1.99 1.81 2ajwA1 GLU 11 HG2 -0.72 -0.00 -0.15 -0.04 2.34 1.43 2ajwA1 GLU 11 HG3 -0.19 -0.02 0.04 -0.04 2.34 2.13 2ajwA1 HIS 12 H 0.01 0.63 -0.37 -0.55 8.41 8.14 2ajwA1 HIS 12 HA -0.00 0.14 0.90 -0.75 4.63 4.91 2ajwA1 HIS 12 HB2 -0.02 0.21 0.16 -0.04 3.26 3.57 2ajwA1 HIS 12 HB3 -0.02 -0.15 0.18 -0.04 3.20 3.16 2ajwA1 HIS 12 HD2 0.00 -0.05 0.04 -0.04 6.97 6.92 2ajwA1 HIS 12 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2ajwA1 SER 13 H 0.00 0.40 -0.41 -0.55 8.46 7.91 2ajwA1 SER 13 HA 0.01 0.27 0.34 -0.75 4.49 4.35 2ajwA1 SER 13 HB2 0.02 -0.06 0.04 -0.04 3.95 3.90 2ajwA1 SER 13 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 2ajwA1 ASN 14 H 0.03 0.09 -0.43 -0.55 8.53 7.67 2ajwA1 ASN 14 HA 0.01 0.14 0.27 -0.75 4.76 4.43 2ajwA1 ASN 14 HB2 0.01 0.02 -0.01 -0.04 2.88 2.86 2ajwA1 ASN 14 HB3 0.02 0.03 0.03 -0.04 2.79 2.83 2ajwA1 ASN 14 HD21 0.02 0.01 -0.12 -0.04 7.03 6.90 2ajwA1 ASN 14 HD22 0.05 0.01 -0.06 -0.04 7.74 7.69 2ajwA1 LEU 15 H 0.03 0.28 -0.35 -0.55 8.37 7.79 2ajwA1 LEU 15 HA -0.02 0.03 0.58 -0.75 4.35 4.19 2ajwA1 LEU 15 HB2 -0.00 0.16 0.17 -0.04 1.64 1.93 2ajwA1 LEU 15 HB3 -0.04 0.10 0.02 -0.04 1.64 1.69 2ajwA1 LEU 15 HG 0.04 -0.07 0.02 -0.04 1.64 1.58 2ajwA1 LEU 15 HD13 -0.14 0.02 0.04 -0.04 0.93 0.81 2ajwA1 LEU 15 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 2ajwA1 CYS 16 H -0.06 0.70 0.02 -0.55 8.50 8.62 2ajwA1 CYS 16 HA -0.16 -0.07 0.49 -0.75 4.58 4.08 2ajwA1 CYS 16 HB2 -0.35 0.27 0.12 -0.04 2.97 2.97 2ajwA1 CYS 16 HB3 -1.09 0.01 0.21 -0.04 2.97 2.05 2ajwA1 GLY 17 H -0.05 0.11 -1.05 -0.55 8.43 6.89 2ajwA1 GLY 17 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 2ajwA1 GLY 17 HA3 -0.01 0.17 0.35 -0.51 4.01 4.01 2ajwA1 GLY 18 H -0.03 -0.01 0.09 -0.55 8.43 7.94 2ajwA1 GLY 18 HA2 -0.01 0.05 0.44 -0.51 4.01 3.99 2ajwA1 GLY 18 HA3 -0.01 0.19 0.50 -0.51 4.01 4.19 2ajwA1 ALA 19 H -0.02 0.37 0.31 -0.55 8.40 8.52 2ajwA1 ALA 19 HA -0.01 0.18 0.69 -0.75 4.34 4.45 2ajwA1 ALA 19 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 2ajwA1 ALA 20 H -0.02 0.04 -0.63 -0.55 8.40 7.24 2ajwA1 ALA 20 HA -0.02 0.03 0.24 -0.75 4.34 3.83 2ajwA1 ALA 20 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 2ajwA1 GLY 21 H -0.05 0.44 -0.40 -0.55 8.43 7.87 2ajwA1 GLY 21 HA2 -0.08 -0.06 -0.10 -0.51 4.01 3.26 2ajwA1 GLY 21 HA3 -0.06 0.05 0.34 -0.51 4.01 3.83 2ajwA1 GLY 22 H -0.03 0.63 -0.36 -0.55 8.43 8.12 2ajwA1 GLY 22 HA2 -0.02 0.01 0.18 -0.51 4.01 3.67 2ajwA1 GLY 22 HA3 -0.03 0.01 0.21 -0.51 4.01 3.69