============================================================================= 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 1.301 -0.413 -1.402 -99.200 -91.000 HIS 12 0.900 -2.540 -2.892 7.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA16 GLY 1 HA2 0.00 0.15 0.22 -0.51 4.01 3.88 2ajwA16 GLY 1 HA3 -0.01 0.09 0.17 -0.51 4.01 3.75 2ajwA16 CYS 2 H -0.02 0.19 0.10 -0.55 8.50 8.22 2ajwA16 CYS 2 HA 0.00 0.12 0.54 -0.75 4.58 4.49 2ajwA16 CYS 2 HB2 -0.04 0.02 0.09 -0.04 2.97 3.01 2ajwA16 CYS 2 HB3 -0.03 0.05 0.02 -0.04 2.97 2.97 2ajwA16 CYS 3 H -0.01 0.03 -0.09 -0.55 8.50 7.88 2ajwA16 CYS 3 HA 0.02 0.02 0.20 -0.75 4.58 4.07 2ajwA16 CYS 3 HB2 -0.03 0.13 0.00 -0.04 2.97 3.04 2ajwA16 CYS 3 HB3 -0.18 0.04 0.07 -0.04 2.97 2.87 2ajwA16 SER 4 H 0.03 0.23 -0.89 -0.55 8.46 7.28 2ajwA16 SER 4 HA 0.06 0.03 0.31 -0.75 4.49 4.14 2ajwA16 SER 4 HB2 0.02 0.05 0.02 -0.04 3.95 4.00 2ajwA16 SER 4 HB3 0.03 -0.09 0.05 -0.04 3.93 3.88 2ajwA16 ASN 5 H 0.05 0.49 -0.37 -0.55 8.53 8.16 2ajwA16 ASN 5 HA 0.04 0.16 0.68 -0.75 4.76 4.88 2ajwA16 ASN 5 HB2 0.05 0.08 0.21 -0.04 2.88 3.19 2ajwA16 ASN 5 HB3 0.04 -0.15 0.08 -0.04 2.79 2.72 2ajwA16 ASN 5 HD21 0.03 0.08 0.18 -0.04 7.03 7.28 2ajwA16 ASN 5 HD22 0.02 -0.00 0.05 -0.04 7.74 7.76 2ajwA16 PRO 6 HA 0.02 0.15 0.35 -0.51 4.44 4.45 2ajwA16 PRO 6 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 2ajwA16 PRO 6 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2ajwA16 PRO 6 HG2 0.01 -0.05 0.13 -0.04 2.03 2.08 2ajwA16 PRO 6 HG3 0.01 0.09 0.11 -0.04 2.03 2.19 2ajwA16 PRO 6 HD2 0.02 0.05 0.30 -0.04 3.68 4.01 2ajwA16 PRO 6 HD3 0.02 0.30 0.26 -0.04 3.65 4.19 2ajwA16 VAL 7 H 0.04 0.13 -0.20 -0.55 8.24 7.65 2ajwA16 VAL 7 HA 0.02 0.10 0.43 -0.75 4.13 3.92 2ajwA16 VAL 7 HB 0.04 -0.03 0.05 -0.04 2.12 2.15 2ajwA16 VAL 7 HG13 0.01 0.01 -0.04 -0.04 0.97 0.92 2ajwA16 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2ajwA16 CYS 8 H 0.08 0.09 -0.17 -0.55 8.50 7.95 2ajwA16 CYS 8 HA 0.29 0.01 0.31 -0.75 4.58 4.43 2ajwA16 CYS 8 HB2 0.10 -0.07 0.08 -0.04 2.97 3.04 2ajwA16 CYS 8 HB3 0.09 0.33 -0.12 -0.04 2.97 3.23 2ajwA16 HIS 9 H 0.16 0.64 -0.25 -0.55 8.41 8.41 2ajwA16 HIS 9 HA 0.04 -0.00 0.30 -0.75 4.63 4.22 2ajwA16 HIS 9 HB2 0.02 0.35 0.06 -0.04 3.26 3.65 2ajwA16 HIS 9 HB3 0.01 -0.01 0.05 -0.04 3.20 3.21 2ajwA16 HIS 9 HD2 0.01 0.14 -0.01 -0.04 6.97 7.07 2ajwA16 HIS 9 HE1 0.01 -0.02 0.00 -0.04 7.75 7.69 2ajwA16 LEU 10 H 0.12 0.44 -0.20 -0.55 8.37 8.18 2ajwA16 LEU 10 HA 0.11 0.09 0.58 -0.75 4.35 4.37 2ajwA16 LEU 10 HB2 0.02 0.11 0.20 -0.04 1.64 1.93 2ajwA16 LEU 10 HB3 0.00 -0.04 -0.01 -0.04 1.64 1.55 2ajwA16 LEU 10 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 2ajwA16 LEU 10 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 2ajwA16 LEU 10 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2ajwA16 GLU 11 H -0.03 0.69 0.09 -0.55 8.60 8.80 2ajwA16 GLU 11 HA -0.14 0.01 0.41 -0.75 4.29 3.81 2ajwA16 GLU 11 HB2 -0.13 -0.03 0.11 -0.04 2.09 2.00 2ajwA16 GLU 11 HB3 -0.33 0.02 0.04 -0.04 1.99 1.68 2ajwA16 GLU 11 HG2 -0.80 -0.00 -0.13 -0.04 2.34 1.37 2ajwA16 GLU 11 HG3 -0.21 -0.02 0.06 -0.04 2.34 2.12 2ajwA16 HIS 12 H -0.05 0.53 -0.46 -0.55 8.41 7.89 2ajwA16 HIS 12 HA -0.00 0.14 0.91 -0.75 4.63 4.93 2ajwA16 HIS 12 HB2 -0.02 0.17 0.12 -0.04 3.26 3.50 2ajwA16 HIS 12 HB3 -0.02 -0.13 0.15 -0.04 3.20 3.16 2ajwA16 HIS 12 HD2 0.00 -0.05 0.04 -0.04 6.97 6.91 2ajwA16 HIS 12 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2ajwA16 SER 13 H 0.01 0.39 -0.38 -0.55 8.46 7.94 2ajwA16 SER 13 HA -0.01 0.25 0.44 -0.75 4.49 4.42 2ajwA16 SER 13 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 2ajwA16 SER 13 HB3 0.04 -0.04 0.03 -0.04 3.93 3.92 2ajwA16 ASN 14 H 0.02 0.10 -0.29 -0.55 8.53 7.82 2ajwA16 ASN 14 HA 0.01 0.09 0.33 -0.75 4.76 4.44 2ajwA16 ASN 14 HB2 0.03 -0.02 0.00 -0.04 2.88 2.85 2ajwA16 ASN 14 HB3 0.01 0.02 -0.00 -0.04 2.79 2.78 2ajwA16 ASN 14 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2ajwA16 ASN 14 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 2ajwA16 LEU 15 H 0.04 0.14 -0.37 -0.55 8.37 7.63 2ajwA16 LEU 15 HA -0.01 0.09 0.55 -0.75 4.35 4.23 2ajwA16 LEU 15 HB2 0.03 0.14 0.10 -0.04 1.64 1.86 2ajwA16 LEU 15 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.56 2ajwA16 LEU 15 HG 0.06 -0.07 0.00 -0.04 1.64 1.60 2ajwA16 LEU 15 HD13 -0.07 -0.01 -0.00 -0.04 0.93 0.81 2ajwA16 LEU 15 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 2ajwA16 CYS 16 H -0.03 0.56 -0.10 -0.55 8.50 8.38 2ajwA16 CYS 16 HA -0.09 0.11 0.54 -0.75 4.58 4.38 2ajwA16 CYS 16 HB2 -0.24 0.15 0.18 -0.04 2.97 3.02 2ajwA16 CYS 16 HB3 -0.44 -0.07 0.25 -0.04 2.97 2.66 2ajwA16 GLY 17 H -0.04 0.39 -1.04 -0.55 8.43 7.21 2ajwA16 GLY 17 HA2 -0.02 0.12 0.55 -0.51 4.01 4.15 2ajwA16 GLY 17 HA3 -0.01 0.03 0.28 -0.51 4.01 3.80 2ajwA16 GLY 18 H -0.05 0.36 -0.71 -0.55 8.43 7.49 2ajwA16 GLY 18 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 2ajwA16 GLY 18 HA3 -0.01 0.01 0.57 -0.51 4.01 4.08 2ajwA16 ALA 19 H -0.01 0.21 0.24 -0.55 8.40 8.30 2ajwA16 ALA 19 HA -0.01 0.01 0.32 -0.75 4.34 3.91 2ajwA16 ALA 19 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.28 2ajwA16 ALA 20 H -0.01 -0.01 -0.41 -0.55 8.40 7.42 2ajwA16 ALA 20 HA -0.00 -0.02 0.20 -0.75 4.34 3.76 2ajwA16 ALA 20 HB3 -0.00 -0.00 -0.04 -0.04 1.41 1.33 2ajwA16 GLY 21 H -0.01 0.39 -0.31 -0.55 8.43 7.95 2ajwA16 GLY 21 HA2 -0.01 0.02 0.60 -0.51 4.01 4.12 2ajwA16 GLY 21 HA3 -0.01 0.06 0.20 -0.51 4.01 3.74 2ajwA16 GLY 22 H -0.01 0.13 0.03 -0.55 8.43 8.04 2ajwA16 GLY 22 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 2ajwA16 GLY 22 HA3 -0.02 0.04 0.13 -0.51 4.01 3.65