============================================================================= 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 1.690 0.157 -0.989 -99.200 -91.000 HIS 12 0.900 -2.410 -2.771 7.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA19 GLY 1 HA2 -0.02 0.11 0.12 -0.51 4.01 3.70 2ajwA19 GLY 1 HA3 -0.02 0.24 0.11 -0.51 4.01 3.83 2ajwA19 CYS 2 H -0.02 0.21 0.09 -0.55 8.50 8.24 2ajwA19 CYS 2 HA -0.00 0.07 0.40 -0.75 4.58 4.30 2ajwA19 CYS 2 HB2 -0.03 0.04 0.14 -0.04 2.97 3.07 2ajwA19 CYS 2 HB3 -0.02 0.04 0.04 -0.04 2.97 2.99 2ajwA19 CYS 3 H -0.01 0.15 -0.21 -0.55 8.50 7.87 2ajwA19 CYS 3 HA 0.04 0.07 0.19 -0.75 4.58 4.13 2ajwA19 CYS 3 HB2 -0.09 -0.00 -0.11 -0.04 2.97 2.72 2ajwA19 CYS 3 HB3 -0.13 0.10 0.01 -0.04 2.97 2.91 2ajwA19 SER 4 H -0.05 0.31 -0.75 -0.55 8.46 7.42 2ajwA19 SER 4 HA -0.11 0.05 0.34 -0.75 4.49 4.02 2ajwA19 SER 4 HB2 -0.03 0.05 0.01 -0.04 3.95 3.95 2ajwA19 SER 4 HB3 -0.04 -0.06 0.06 -0.04 3.93 3.85 2ajwA19 ASN 5 H -0.01 0.44 -0.31 -0.55 8.53 8.11 2ajwA19 ASN 5 HA 0.01 0.17 0.69 -0.75 4.76 4.88 2ajwA19 ASN 5 HB2 0.04 0.02 0.21 -0.04 2.88 3.11 2ajwA19 ASN 5 HB3 0.03 -0.11 0.09 -0.04 2.79 2.76 2ajwA19 ASN 5 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 2ajwA19 ASN 5 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2ajwA19 PRO 6 HA 0.10 0.15 0.33 -0.51 4.44 4.51 2ajwA19 PRO 6 HB2 0.03 -0.03 0.05 -0.04 2.28 2.30 2ajwA19 PRO 6 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 2ajwA19 PRO 6 HG2 0.02 0.03 0.11 -0.04 2.03 2.15 2ajwA19 PRO 6 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 2ajwA19 PRO 6 HD2 0.02 0.02 0.25 -0.04 3.68 3.93 2ajwA19 PRO 6 HD3 0.02 0.38 0.35 -0.04 3.65 4.35 2ajwA19 VAL 7 H 0.04 0.12 -0.22 -0.55 8.24 7.63 2ajwA19 VAL 7 HA 0.02 0.10 0.43 -0.75 4.13 3.92 2ajwA19 VAL 7 HB 0.04 -0.04 0.07 -0.04 2.12 2.15 2ajwA19 VAL 7 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 2ajwA19 VAL 7 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2ajwA19 CYS 8 H 0.08 0.09 -0.13 -0.55 8.50 7.99 2ajwA19 CYS 8 HA 0.30 -0.00 0.33 -0.75 4.58 4.45 2ajwA19 CYS 8 HB2 0.11 -0.07 0.09 -0.04 2.97 3.07 2ajwA19 CYS 8 HB3 0.10 0.42 0.04 -0.04 2.97 3.49 2ajwA19 HIS 9 H 0.17 0.66 -0.27 -0.55 8.41 8.43 2ajwA19 HIS 9 HA 0.05 -0.02 0.31 -0.75 4.63 4.21 2ajwA19 HIS 9 HB2 0.02 0.30 -0.02 -0.04 3.26 3.52 2ajwA19 HIS 9 HB3 0.02 -0.04 0.01 -0.04 3.20 3.14 2ajwA19 HIS 9 HD2 0.01 -0.07 -0.05 -0.04 6.97 6.81 2ajwA19 HIS 9 HE1 0.01 0.11 0.02 -0.04 7.75 7.84 2ajwA19 LEU 10 H 0.06 0.46 -0.19 -0.55 8.37 8.15 2ajwA19 LEU 10 HA -0.11 0.10 0.56 -0.75 4.35 4.14 2ajwA19 LEU 10 HB2 -0.01 0.13 0.20 -0.04 1.64 1.91 2ajwA19 LEU 10 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 2ajwA19 LEU 10 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 2ajwA19 LEU 10 HD13 -0.09 -0.00 0.01 -0.04 0.93 0.81 2ajwA19 LEU 10 HD23 -0.03 0.09 -0.00 -0.04 0.89 0.90 2ajwA19 GLU 11 H -0.05 0.72 0.08 -0.55 8.60 8.81 2ajwA19 GLU 11 HA -0.14 0.01 0.41 -0.75 4.29 3.82 2ajwA19 GLU 11 HB2 -0.14 -0.02 0.11 -0.04 2.09 2.00 2ajwA19 GLU 11 HB3 -0.32 -0.00 0.08 -0.04 1.99 1.70 2ajwA19 GLU 11 HG2 -0.56 -0.01 -0.15 -0.04 2.34 1.58 2ajwA19 GLU 11 HG3 -0.20 -0.02 0.03 -0.04 2.34 2.10 2ajwA19 HIS 12 H -0.04 0.53 -0.33 -0.55 8.41 8.03 2ajwA19 HIS 12 HA 0.01 0.14 0.85 -0.75 4.63 4.88 2ajwA19 HIS 12 HB2 0.03 0.17 0.15 -0.04 3.26 3.58 2ajwA19 HIS 12 HB3 0.02 -0.12 0.17 -0.04 3.20 3.22 2ajwA19 HIS 12 HD2 0.02 -0.03 0.09 -0.04 6.97 7.01 2ajwA19 HIS 12 HE1 0.01 0.00 -0.04 -0.04 7.75 7.67 2ajwA19 SER 13 H -0.02 0.45 -0.66 -0.55 8.46 7.68 2ajwA19 SER 13 HA -0.02 0.30 0.31 -0.75 4.49 4.31 2ajwA19 SER 13 HB2 -0.08 0.20 0.20 -0.04 3.95 4.23 2ajwA19 SER 13 HB3 -0.04 -0.09 0.02 -0.04 3.93 3.78 2ajwA19 ASN 14 H 0.02 0.11 -0.39 -0.55 8.53 7.72 2ajwA19 ASN 14 HA 0.01 0.08 0.33 -0.75 4.76 4.43 2ajwA19 ASN 14 HB2 0.04 -0.03 0.00 -0.04 2.88 2.85 2ajwA19 ASN 14 HB3 0.02 0.01 0.01 -0.04 2.79 2.79 2ajwA19 ASN 14 HD21 0.01 -0.00 0.01 -0.04 7.03 7.00 2ajwA19 ASN 14 HD22 0.00 0.01 0.01 -0.04 7.74 7.71 2ajwA19 LEU 15 H 0.07 0.23 -0.31 -0.55 8.37 7.81 2ajwA19 LEU 15 HA 0.03 0.14 0.73 -0.75 4.35 4.50 2ajwA19 LEU 15 HB2 0.06 0.08 0.14 -0.04 1.64 1.88 2ajwA19 LEU 15 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2ajwA19 LEU 15 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 2ajwA19 LEU 15 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 2ajwA19 LEU 15 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 2ajwA19 CYS 16 H 0.10 0.77 0.09 -0.55 8.50 8.90 2ajwA19 CYS 16 HA 0.09 -0.04 0.45 -0.75 4.58 4.32 2ajwA19 CYS 16 HB2 0.20 0.26 0.03 -0.04 2.97 3.42 2ajwA19 CYS 16 HB3 0.45 -0.02 0.17 -0.04 2.97 3.52 2ajwA19 GLY 17 H 0.05 0.26 -1.02 -0.55 8.43 7.17 2ajwA19 GLY 17 HA2 0.02 0.13 0.46 -0.51 4.01 4.12 2ajwA19 GLY 17 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 2ajwA19 GLY 18 H 0.04 0.04 -0.02 -0.55 8.43 7.95 2ajwA19 GLY 18 HA2 0.05 0.07 0.24 -0.51 4.01 3.86 2ajwA19 GLY 18 HA3 0.03 0.10 0.40 -0.51 4.01 4.04 2ajwA19 ALA 19 H 0.03 0.11 0.06 -0.55 8.40 8.05 2ajwA19 ALA 19 HA 0.01 0.11 0.49 -0.75 4.34 4.20 2ajwA19 ALA 19 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2ajwA19 ALA 20 H 0.02 0.11 -0.02 -0.55 8.40 7.96 2ajwA19 ALA 20 HA 0.00 0.16 0.51 -0.75 4.34 4.27 2ajwA19 ALA 20 HB3 0.01 0.06 0.06 -0.04 1.41 1.50 2ajwA19 GLY 21 H -0.00 0.18 -0.04 -0.55 8.43 8.02 2ajwA19 GLY 21 HA2 -0.02 0.09 0.40 -0.51 4.01 3.97 2ajwA19 GLY 21 HA3 -0.01 0.06 0.35 -0.51 4.01 3.89 2ajwA19 GLY 22 H -0.01 0.56 -0.46 -0.55 8.43 7.98 2ajwA19 GLY 22 HA2 -0.01 0.04 0.25 -0.51 4.01 3.78 2ajwA19 GLY 22 HA3 -0.01 -0.07 0.15 -0.51 4.01 3.56