============================================================================= 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 1.245 -0.081 -1.164 -99.200 -91.000 HIS 12 0.900 -2.513 -2.897 7.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA3 GLY 1 HA2 -0.00 0.09 0.17 -0.51 4.01 3.76 2ajwA3 GLY 1 HA3 -0.01 0.17 0.09 -0.51 4.01 3.75 2ajwA3 CYS 2 H -0.03 0.19 -0.09 -0.55 8.50 8.02 2ajwA3 CYS 2 HA -0.01 0.06 0.40 -0.75 4.58 4.27 2ajwA3 CYS 2 HB2 -0.08 0.04 0.06 -0.04 2.97 2.95 2ajwA3 CYS 2 HB3 -0.05 -0.05 0.02 -0.04 2.97 2.85 2ajwA3 CYS 3 H -0.03 0.23 -0.14 -0.55 8.50 8.01 2ajwA3 CYS 3 HA 0.04 0.06 0.31 -0.75 4.58 4.23 2ajwA3 CYS 3 HB2 0.01 0.11 0.04 -0.04 2.97 3.09 2ajwA3 CYS 3 HB3 0.13 0.01 0.03 -0.04 2.97 3.10 2ajwA3 SER 4 H 0.03 0.16 -0.70 -0.55 8.46 7.40 2ajwA3 SER 4 HA 0.04 0.04 0.34 -0.75 4.49 4.15 2ajwA3 SER 4 HB2 0.02 0.13 0.04 -0.04 3.95 4.10 2ajwA3 SER 4 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 2ajwA3 ASN 5 H 0.05 0.32 -0.32 -0.55 8.53 8.03 2ajwA3 ASN 5 HA 0.04 0.17 0.72 -0.75 4.76 4.94 2ajwA3 ASN 5 HB2 0.05 0.10 0.22 -0.04 2.88 3.21 2ajwA3 ASN 5 HB3 0.05 -0.20 0.07 -0.04 2.79 2.67 2ajwA3 ASN 5 HD21 0.02 0.03 0.06 -0.04 7.03 7.10 2ajwA3 ASN 5 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2ajwA3 PRO 6 HA 0.03 0.16 0.35 -0.51 4.44 4.47 2ajwA3 PRO 6 HB2 0.01 -0.03 0.07 -0.04 2.28 2.28 2ajwA3 PRO 6 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2ajwA3 PRO 6 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 2ajwA3 PRO 6 HG3 0.01 0.12 0.12 -0.04 2.03 2.23 2ajwA3 PRO 6 HD2 0.02 0.00 0.25 -0.04 3.68 3.92 2ajwA3 PRO 6 HD3 0.02 0.40 0.37 -0.04 3.65 4.40 2ajwA3 VAL 7 H 0.04 0.14 -0.12 -0.55 8.24 7.75 2ajwA3 VAL 7 HA 0.03 0.10 0.43 -0.75 4.13 3.93 2ajwA3 VAL 7 HB 0.04 -0.02 0.04 -0.04 2.12 2.15 2ajwA3 VAL 7 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2ajwA3 VAL 7 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 2ajwA3 CYS 8 H 0.08 0.07 -0.23 -0.55 8.50 7.88 2ajwA3 CYS 8 HA 0.30 -0.02 0.36 -0.75 4.58 4.46 2ajwA3 CYS 8 HB2 0.09 -0.09 0.15 -0.04 2.97 3.08 2ajwA3 CYS 8 HB3 0.09 0.64 0.17 -0.04 2.97 3.84 2ajwA3 HIS 9 H 0.17 0.67 -0.22 -0.55 8.41 8.48 2ajwA3 HIS 9 HA 0.05 -0.06 0.21 -0.75 4.63 4.08 2ajwA3 HIS 9 HB2 0.02 0.19 0.07 -0.04 3.26 3.50 2ajwA3 HIS 9 HB3 0.02 0.04 0.04 -0.04 3.20 3.25 2ajwA3 HIS 9 HD2 0.01 0.09 0.05 -0.04 6.97 7.08 2ajwA3 HIS 9 HE1 0.01 0.03 0.04 -0.04 7.75 7.79 2ajwA3 LEU 10 H 0.13 0.41 -0.28 -0.55 8.37 8.08 2ajwA3 LEU 10 HA 0.11 0.07 0.46 -0.75 4.35 4.23 2ajwA3 LEU 10 HB2 0.02 0.04 0.11 -0.04 1.64 1.76 2ajwA3 LEU 10 HB3 0.02 -0.01 0.18 -0.04 1.64 1.79 2ajwA3 LEU 10 HG 0.00 -0.01 -0.22 -0.04 1.64 1.38 2ajwA3 LEU 10 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2ajwA3 LEU 10 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 2ajwA3 GLU 11 H -0.00 0.70 0.06 -0.55 8.60 8.80 2ajwA3 GLU 11 HA -0.10 0.02 0.42 -0.75 4.29 3.88 2ajwA3 GLU 11 HB2 -0.11 -0.03 0.11 -0.04 2.09 2.01 2ajwA3 GLU 11 HB3 -0.24 0.03 0.11 -0.04 1.99 1.85 2ajwA3 GLU 11 HG2 -0.49 -0.02 -0.23 -0.04 2.34 1.55 2ajwA3 GLU 11 HG3 -0.19 -0.02 0.01 -0.04 2.34 2.10 2ajwA3 HIS 12 H -0.04 0.58 -0.15 -0.55 8.41 8.25 2ajwA3 HIS 12 HA -0.00 0.08 0.70 -0.75 4.63 4.65 2ajwA3 HIS 12 HB2 -0.02 0.25 0.17 -0.04 3.26 3.62 2ajwA3 HIS 12 HB3 -0.02 -0.20 0.15 -0.04 3.20 3.09 2ajwA3 HIS 12 HD2 0.01 -0.04 0.11 -0.04 6.97 7.00 2ajwA3 HIS 12 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2ajwA3 SER 13 H 0.00 0.50 -0.45 -0.55 8.46 7.96 2ajwA3 SER 13 HA 0.03 0.28 0.27 -0.75 4.49 4.32 2ajwA3 SER 13 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.81 2ajwA3 SER 13 HB3 0.03 0.00 0.03 -0.04 3.93 3.95 2ajwA3 ASN 14 H 0.03 0.10 -0.32 -0.55 8.53 7.79 2ajwA3 ASN 14 HA 0.01 0.12 0.32 -0.75 4.76 4.45 2ajwA3 ASN 14 HB2 0.01 0.05 -0.03 -0.04 2.88 2.87 2ajwA3 ASN 14 HB3 0.02 0.04 0.03 -0.04 2.79 2.84 2ajwA3 ASN 14 HD21 0.02 0.04 -0.12 -0.04 7.03 6.93 2ajwA3 ASN 14 HD22 0.04 -0.00 -0.07 -0.04 7.74 7.67 2ajwA3 LEU 15 H 0.04 0.16 -0.29 -0.55 8.37 7.73 2ajwA3 LEU 15 HA -0.02 -0.04 0.44 -0.75 4.35 3.97 2ajwA3 LEU 15 HB2 0.00 0.20 0.09 -0.04 1.64 1.90 2ajwA3 LEU 15 HB3 -0.05 -0.06 -0.09 -0.04 1.64 1.40 2ajwA3 LEU 15 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 2ajwA3 LEU 15 HD13 -0.20 0.01 -0.00 -0.04 0.93 0.69 2ajwA3 LEU 15 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 2ajwA3 CYS 16 H -0.06 0.72 -0.14 -0.55 8.50 8.48 2ajwA3 CYS 16 HA -0.17 -0.01 0.70 -0.75 4.58 4.34 2ajwA3 CYS 16 HB2 -0.33 0.29 0.12 -0.04 2.97 3.01 2ajwA3 CYS 16 HB3 -1.11 0.02 0.21 -0.04 2.97 2.05 2ajwA3 GLY 17 H -0.05 0.03 -0.76 -0.55 8.43 7.10 2ajwA3 GLY 17 HA2 -0.01 0.08 0.61 -0.51 4.01 4.17 2ajwA3 GLY 17 HA3 -0.01 0.18 0.27 -0.51 4.01 3.94 2ajwA3 GLY 18 H -0.02 0.42 0.04 -0.55 8.43 8.32 2ajwA3 GLY 18 HA2 -0.01 0.07 0.47 -0.51 4.01 4.02 2ajwA3 GLY 18 HA3 -0.01 0.03 0.41 -0.51 4.01 3.94 2ajwA3 ALA 19 H -0.02 0.08 0.10 -0.55 8.40 8.01 2ajwA3 ALA 19 HA -0.01 0.18 0.78 -0.75 4.34 4.54 2ajwA3 ALA 19 HB3 -0.01 0.05 0.02 -0.04 1.41 1.43 2ajwA3 ALA 20 H -0.03 0.22 0.21 -0.55 8.40 8.26 2ajwA3 ALA 20 HA -0.02 0.11 0.45 -0.75 4.34 4.12 2ajwA3 ALA 20 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2ajwA3 GLY 21 H -0.04 0.25 0.12 -0.55 8.43 8.21 2ajwA3 GLY 21 HA2 -0.05 0.02 0.46 -0.51 4.01 3.93 2ajwA3 GLY 21 HA3 -0.08 0.06 0.30 -0.51 4.01 3.79 2ajwA3 GLY 22 H -0.03 0.46 -0.71 -0.55 8.43 7.60 2ajwA3 GLY 22 HA2 -0.01 0.07 0.33 -0.51 4.01 3.88 2ajwA3 GLY 22 HA3 -0.01 -0.03 0.12 -0.51 4.01 3.58