============================================================================= 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 1.928 -0.299 -1.375 -99.200 -91.000 HIS 12 0.900 -2.415 -3.069 7.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA18 GLY 1 HA2 -0.02 0.09 0.19 -0.51 4.01 3.77 2ajwA18 GLY 1 HA3 -0.01 0.18 0.14 -0.51 4.01 3.81 2ajwA18 CYS 2 H -0.01 0.74 0.10 -0.55 8.50 8.79 2ajwA18 CYS 2 HA 0.01 0.06 0.44 -0.75 4.58 4.33 2ajwA18 CYS 2 HB2 -0.00 0.08 0.12 -0.04 2.97 3.13 2ajwA18 CYS 2 HB3 0.01 -0.00 0.06 -0.04 2.97 2.99 2ajwA18 CYS 3 H -0.00 0.05 -0.13 -0.55 8.50 7.87 2ajwA18 CYS 3 HA 0.06 0.08 0.17 -0.75 4.58 4.13 2ajwA18 CYS 3 HB2 -0.07 0.06 -0.10 -0.04 2.97 2.82 2ajwA18 CYS 3 HB3 0.03 0.32 0.03 -0.04 2.97 3.31 2ajwA18 SER 4 H -0.05 0.12 -0.75 -0.55 8.46 7.24 2ajwA18 SER 4 HA -0.15 0.05 0.46 -0.75 4.49 4.10 2ajwA18 SER 4 HB2 -0.03 0.14 0.06 -0.04 3.95 4.07 2ajwA18 SER 4 HB3 -0.05 -0.10 0.09 -0.04 3.93 3.82 2ajwA18 ASN 5 H -0.01 0.49 -0.34 -0.55 8.53 8.12 2ajwA18 ASN 5 HA 0.01 0.15 0.70 -0.75 4.76 4.86 2ajwA18 ASN 5 HB2 0.03 0.13 0.23 -0.04 2.88 3.23 2ajwA18 ASN 5 HB3 0.03 -0.16 0.09 -0.04 2.79 2.70 2ajwA18 ASN 5 HD21 0.02 0.04 0.18 -0.04 7.03 7.23 2ajwA18 ASN 5 HD22 0.01 -0.01 0.00 -0.04 7.74 7.69 2ajwA18 PRO 6 HA 0.09 0.14 0.34 -0.51 4.44 4.50 2ajwA18 PRO 6 HB2 0.03 -0.03 0.07 -0.04 2.28 2.30 2ajwA18 PRO 6 HB3 0.04 0.06 0.10 -0.04 2.02 2.17 2ajwA18 PRO 6 HG2 0.02 0.02 0.12 -0.04 2.03 2.15 2ajwA18 PRO 6 HG3 0.03 0.10 0.12 -0.04 2.03 2.24 2ajwA18 PRO 6 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 2ajwA18 PRO 6 HD3 0.01 0.34 0.33 -0.04 3.65 4.29 2ajwA18 VAL 7 H 0.03 0.12 -0.19 -0.55 8.24 7.65 2ajwA18 VAL 7 HA 0.00 0.09 0.44 -0.75 4.13 3.91 2ajwA18 VAL 7 HB 0.03 -0.03 0.06 -0.04 2.12 2.15 2ajwA18 VAL 7 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2ajwA18 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2ajwA18 CYS 8 H 0.07 0.08 -0.13 -0.55 8.50 7.96 2ajwA18 CYS 8 HA 0.24 0.00 0.29 -0.75 4.58 4.36 2ajwA18 CYS 8 HB2 0.11 -0.09 0.08 -0.04 2.97 3.02 2ajwA18 CYS 8 HB3 0.09 0.46 -0.01 -0.04 2.97 3.47 2ajwA18 HIS 9 H 0.15 0.64 -0.29 -0.55 8.41 8.37 2ajwA18 HIS 9 HA 0.04 0.10 0.33 -0.75 4.63 4.34 2ajwA18 HIS 9 HB2 0.02 0.27 -0.04 -0.04 3.26 3.47 2ajwA18 HIS 9 HB3 0.01 -0.09 0.01 -0.04 3.20 3.08 2ajwA18 HIS 9 HD2 0.02 0.35 0.08 -0.04 6.97 7.37 2ajwA18 HIS 9 HE1 0.00 -0.13 -0.01 -0.04 7.75 7.57 2ajwA18 LEU 10 H 0.04 0.45 -0.15 -0.55 8.37 8.17 2ajwA18 LEU 10 HA -0.12 0.09 0.57 -0.75 4.35 4.14 2ajwA18 LEU 10 HB2 -0.03 0.12 0.21 -0.04 1.64 1.90 2ajwA18 LEU 10 HB3 -0.06 -0.05 -0.01 -0.04 1.64 1.48 2ajwA18 LEU 10 HG -0.09 -0.02 0.03 -0.04 1.64 1.52 2ajwA18 LEU 10 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 2ajwA18 LEU 10 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 2ajwA18 GLU 11 H -0.10 0.65 0.09 -0.55 8.60 8.70 2ajwA18 GLU 11 HA -0.19 -0.00 0.38 -0.75 4.29 3.73 2ajwA18 GLU 11 HB2 -0.19 -0.04 0.12 -0.04 2.09 1.94 2ajwA18 GLU 11 HB3 -0.50 0.04 0.00 -0.04 1.99 1.49 2ajwA18 GLU 11 HG2 -0.32 -0.05 -0.05 -0.04 2.34 1.89 2ajwA18 GLU 11 HG3 -0.77 -0.00 -0.04 -0.04 2.34 1.48 2ajwA18 HIS 12 H -0.09 0.37 -0.75 -0.55 8.41 7.39 2ajwA18 HIS 12 HA 0.01 0.13 0.85 -0.75 4.63 4.87 2ajwA18 HIS 12 HB2 0.03 0.18 0.13 -0.04 3.26 3.56 2ajwA18 HIS 12 HB3 0.02 -0.14 0.15 -0.04 3.20 3.19 2ajwA18 HIS 12 HD2 0.01 0.01 -0.02 -0.04 6.97 6.93 2ajwA18 HIS 12 HE1 0.01 -0.04 -0.08 -0.04 7.75 7.59 2ajwA18 SER 13 H -0.02 0.41 -0.21 -0.55 8.46 8.09 2ajwA18 SER 13 HA 0.01 0.29 0.24 -0.75 4.49 4.27 2ajwA18 SER 13 HB2 -0.04 -0.08 0.05 -0.04 3.95 3.84 2ajwA18 SER 13 HB3 -0.07 -0.06 0.05 -0.04 3.93 3.81 2ajwA18 ASN 14 H 0.03 0.07 -0.42 -0.55 8.53 7.67 2ajwA18 ASN 14 HA 0.02 0.08 0.35 -0.75 4.76 4.45 2ajwA18 ASN 14 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 2ajwA18 ASN 14 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2ajwA18 ASN 14 HD21 0.03 0.00 -0.10 -0.04 7.03 6.92 2ajwA18 ASN 14 HD22 0.05 -0.00 -0.06 -0.04 7.74 7.68 2ajwA18 LEU 15 H 0.07 0.22 -0.34 -0.55 8.37 7.78 2ajwA18 LEU 15 HA 0.03 0.19 0.91 -0.75 4.35 4.73 2ajwA18 LEU 15 HB2 0.04 0.03 0.08 -0.04 1.64 1.76 2ajwA18 LEU 15 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 2ajwA18 LEU 15 HG 0.04 -0.08 -0.15 -0.04 1.64 1.41 2ajwA18 LEU 15 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 2ajwA18 LEU 15 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 2ajwA18 CYS 16 H 0.10 0.70 0.13 -0.55 8.50 8.87 2ajwA18 CYS 16 HA 0.07 0.05 0.65 -0.75 4.58 4.59 2ajwA18 CYS 16 HB2 0.15 0.22 0.05 -0.04 2.97 3.36 2ajwA18 CYS 16 HB3 0.18 0.02 0.12 -0.04 2.97 3.25 2ajwA18 GLY 17 H 0.06 0.25 -0.64 -0.55 8.43 7.55 2ajwA18 GLY 17 HA2 0.06 0.10 0.41 -0.51 4.01 4.07 2ajwA18 GLY 17 HA3 0.05 -0.02 0.27 -0.51 4.01 3.80 2ajwA18 GLY 18 H 0.07 0.08 -0.11 -0.55 8.43 7.92 2ajwA18 GLY 18 HA2 0.08 0.08 0.48 -0.51 4.01 4.13 2ajwA18 GLY 18 HA3 0.03 -0.00 0.21 -0.51 4.01 3.74 2ajwA18 ALA 19 H 0.00 0.14 0.12 -0.55 8.40 8.11 2ajwA18 ALA 19 HA -0.48 0.29 0.24 -0.75 4.34 3.64 2ajwA18 ALA 19 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 2ajwA18 ALA 20 H -0.04 0.07 -0.28 -0.55 8.40 7.60 2ajwA18 ALA 20 HA -0.04 0.20 0.66 -0.75 4.34 4.40 2ajwA18 ALA 20 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2ajwA18 GLY 21 H -0.03 0.41 -0.88 -0.55 8.43 7.38 2ajwA18 GLY 21 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 2ajwA18 GLY 21 HA3 0.01 0.08 0.21 -0.51 4.01 3.80 2ajwA18 GLY 22 H -0.01 -0.00 -0.25 -0.55 8.43 7.62 2ajwA18 GLY 22 HA2 -0.01 0.12 0.22 -0.51 4.01 3.84 2ajwA18 GLY 22 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64