============================================================================= 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 1.196 0.064 -0.880 -99.200 -91.000 HIS 12 0.900 -2.485 -2.796 7.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA5 GLY 1 HA2 0.00 0.05 0.11 -0.51 4.01 3.66 2ajwA5 GLY 1 HA3 -0.01 0.18 0.09 -0.51 4.01 3.76 2ajwA5 CYS 2 H -0.03 0.70 0.10 -0.55 8.50 8.73 2ajwA5 CYS 2 HA -0.00 0.00 0.41 -0.75 4.58 4.23 2ajwA5 CYS 2 HB2 -0.08 0.06 0.12 -0.04 2.97 3.03 2ajwA5 CYS 2 HB3 -0.06 0.01 0.10 -0.04 2.97 2.98 2ajwA5 CYS 3 H -0.03 0.41 -0.03 -0.55 8.50 8.31 2ajwA5 CYS 3 HA -0.05 0.10 0.34 -0.75 4.58 4.22 2ajwA5 CYS 3 HB2 0.00 0.02 0.01 -0.04 2.97 2.96 2ajwA5 CYS 3 HB3 0.03 0.04 0.00 -0.04 2.97 3.00 2ajwA5 SER 4 H 0.03 0.07 -0.68 -0.55 8.46 7.34 2ajwA5 SER 4 HA 0.05 0.06 0.31 -0.75 4.49 4.16 2ajwA5 SER 4 HB2 0.02 0.17 -0.02 -0.04 3.95 4.09 2ajwA5 SER 4 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 2ajwA5 ASN 5 H 0.05 0.30 -0.41 -0.55 8.53 7.92 2ajwA5 ASN 5 HA 0.04 0.15 0.69 -0.75 4.76 4.89 2ajwA5 ASN 5 HB2 0.05 0.12 0.22 -0.04 2.88 3.23 2ajwA5 ASN 5 HB3 0.05 -0.25 0.06 -0.04 2.79 2.61 2ajwA5 ASN 5 HD21 0.02 0.18 -0.03 -0.04 7.03 7.16 2ajwA5 ASN 5 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2ajwA5 PRO 6 HA 0.02 0.16 0.33 -0.51 4.44 4.44 2ajwA5 PRO 6 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2ajwA5 PRO 6 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2ajwA5 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA5 PRO 6 HG3 0.00 0.12 0.10 -0.04 2.03 2.22 2ajwA5 PRO 6 HD2 0.02 0.00 0.24 -0.04 3.68 3.91 2ajwA5 PRO 6 HD3 0.03 0.40 0.36 -0.04 3.65 4.39 2ajwA5 VAL 7 H 0.04 0.14 -0.14 -0.55 8.24 7.73 2ajwA5 VAL 7 HA 0.03 0.10 0.44 -0.75 4.13 3.95 2ajwA5 VAL 7 HB 0.05 -0.02 0.05 -0.04 2.12 2.16 2ajwA5 VAL 7 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 2ajwA5 VAL 7 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 2ajwA5 CYS 8 H 0.08 0.07 -0.16 -0.55 8.50 7.94 2ajwA5 CYS 8 HA 0.31 -0.01 0.38 -0.75 4.58 4.49 2ajwA5 CYS 8 HB2 0.09 -0.08 0.14 -0.04 2.97 3.08 2ajwA5 CYS 8 HB3 0.08 0.58 0.21 -0.04 2.97 3.80 2ajwA5 HIS 9 H 0.17 0.66 -0.23 -0.55 8.41 8.47 2ajwA5 HIS 9 HA 0.05 -0.03 0.21 -0.75 4.63 4.10 2ajwA5 HIS 9 HB2 0.02 0.24 0.04 -0.04 3.26 3.53 2ajwA5 HIS 9 HB3 0.02 -0.00 0.01 -0.04 3.20 3.19 2ajwA5 HIS 9 HD2 0.01 0.22 0.07 -0.04 6.97 7.23 2ajwA5 HIS 9 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 2ajwA5 LEU 10 H 0.13 0.44 -0.26 -0.55 8.37 8.13 2ajwA5 LEU 10 HA 0.10 0.06 0.46 -0.75 4.35 4.22 2ajwA5 LEU 10 HB2 0.03 0.15 0.17 -0.04 1.64 1.94 2ajwA5 LEU 10 HB3 0.02 -0.04 0.16 -0.04 1.64 1.74 2ajwA5 LEU 10 HG -0.00 -0.04 0.00 -0.04 1.64 1.56 2ajwA5 LEU 10 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.69 2ajwA5 LEU 10 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2ajwA5 GLU 11 H 0.00 0.72 0.06 -0.55 8.60 8.83 2ajwA5 GLU 11 HA -0.10 0.02 0.43 -0.75 4.29 3.88 2ajwA5 GLU 11 HB2 -0.11 -0.02 0.12 -0.04 2.09 2.03 2ajwA5 GLU 11 HB3 -0.25 0.01 0.13 -0.04 1.99 1.84 2ajwA5 GLU 11 HG2 -0.54 -0.01 -0.20 -0.04 2.34 1.55 2ajwA5 GLU 11 HG3 -0.20 -0.02 0.02 -0.04 2.34 2.10 2ajwA5 HIS 12 H -0.03 0.59 -0.18 -0.55 8.41 8.25 2ajwA5 HIS 12 HA -0.00 0.09 0.75 -0.75 4.63 4.72 2ajwA5 HIS 12 HB2 -0.02 0.19 0.17 -0.04 3.26 3.55 2ajwA5 HIS 12 HB3 -0.02 -0.14 0.18 -0.04 3.20 3.17 2ajwA5 HIS 12 HD2 0.00 -0.02 0.15 -0.04 6.97 7.07 2ajwA5 HIS 12 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2ajwA5 SER 13 H 0.01 0.43 -0.76 -0.55 8.46 7.60 2ajwA5 SER 13 HA 0.05 0.29 0.35 -0.75 4.49 4.42 2ajwA5 SER 13 HB2 0.04 -0.08 -0.04 -0.04 3.95 3.84 2ajwA5 SER 13 HB3 0.08 0.11 0.15 -0.04 3.93 4.23 2ajwA5 ASN 14 H 0.02 0.12 -0.26 -0.55 8.53 7.86 2ajwA5 ASN 14 HA 0.01 0.09 0.36 -0.75 4.76 4.47 2ajwA5 ASN 14 HB2 0.01 0.02 0.07 -0.04 2.88 2.95 2ajwA5 ASN 14 HB3 0.03 -0.04 0.04 -0.04 2.79 2.78 2ajwA5 ASN 14 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2ajwA5 ASN 14 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 2ajwA5 LEU 15 H 0.04 0.12 -0.34 -0.55 8.37 7.64 2ajwA5 LEU 15 HA -0.01 0.08 0.52 -0.75 4.35 4.19 2ajwA5 LEU 15 HB2 0.02 0.14 0.14 -0.04 1.64 1.90 2ajwA5 LEU 15 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.57 2ajwA5 LEU 15 HG 0.07 -0.06 0.03 -0.04 1.64 1.64 2ajwA5 LEU 15 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 2ajwA5 LEU 15 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2ajwA5 CYS 16 H -0.05 0.75 -0.03 -0.55 8.50 8.62 2ajwA5 CYS 16 HA -0.14 -0.07 0.63 -0.75 4.58 4.25 2ajwA5 CYS 16 HB2 -0.32 0.28 0.08 -0.04 2.97 2.97 2ajwA5 CYS 16 HB3 -0.88 -0.02 0.21 -0.04 2.97 2.24 2ajwA5 GLY 17 H -0.04 0.32 -0.91 -0.55 8.43 7.25 2ajwA5 GLY 17 HA2 0.01 0.14 0.46 -0.51 4.01 4.11 2ajwA5 GLY 17 HA3 -0.01 0.04 0.27 -0.51 4.01 3.80 2ajwA5 GLY 18 H -0.03 0.11 -0.08 -0.55 8.43 7.88 2ajwA5 GLY 18 HA2 0.01 0.16 0.46 -0.51 4.01 4.13 2ajwA5 GLY 18 HA3 0.00 0.05 0.29 -0.51 4.01 3.84 2ajwA5 ALA 19 H -0.05 0.10 -0.04 -0.55 8.40 7.87 2ajwA5 ALA 19 HA -0.02 0.17 0.55 -0.75 4.34 4.29 2ajwA5 ALA 19 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 2ajwA5 ALA 20 H -0.02 0.07 -0.08 -0.55 8.40 7.82 2ajwA5 ALA 20 HA 0.03 0.05 0.20 -0.75 4.34 3.87 2ajwA5 ALA 20 HB3 0.01 0.06 -0.08 -0.04 1.41 1.37 2ajwA5 GLY 21 H -0.02 0.05 -0.31 -0.55 8.43 7.60 2ajwA5 GLY 21 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 2ajwA5 GLY 21 HA3 -0.00 0.12 0.40 -0.51 4.01 4.02 2ajwA5 GLY 22 H -0.01 0.17 0.01 -0.55 8.43 8.05 2ajwA5 GLY 22 HA2 -0.02 0.03 0.21 -0.51 4.01 3.72 2ajwA5 GLY 22 HA3 -0.03 0.01 0.25 -0.51 4.01 3.73