============================================================================= 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 1.187 -0.102 -1.011 -99.200 -91.000 HIS 12 0.900 -2.419 -2.841 7.596 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA12 GLY 1 HA2 0.01 0.05 0.11 -0.51 4.01 3.67 2ajwA12 GLY 1 HA3 -0.00 0.18 0.09 -0.51 4.01 3.76 2ajwA12 CYS 2 H -0.01 0.72 0.10 -0.55 8.50 8.76 2ajwA12 CYS 2 HA 0.02 -0.00 0.40 -0.75 4.58 4.25 2ajwA12 CYS 2 HB2 -0.04 0.06 0.13 -0.04 2.97 3.07 2ajwA12 CYS 2 HB3 -0.04 0.01 0.11 -0.04 2.97 3.01 2ajwA12 CYS 3 H -0.02 0.42 -0.03 -0.55 8.50 8.32 2ajwA12 CYS 3 HA -0.06 0.09 0.33 -0.75 4.58 4.20 2ajwA12 CYS 3 HB2 0.00 0.00 -0.01 -0.04 2.97 2.93 2ajwA12 CYS 3 HB3 0.02 0.04 -0.00 -0.04 2.97 2.98 2ajwA12 SER 4 H 0.03 0.07 -0.68 -0.55 8.46 7.34 2ajwA12 SER 4 HA 0.06 0.06 0.33 -0.75 4.49 4.18 2ajwA12 SER 4 HB2 0.03 0.17 -0.01 -0.04 3.95 4.09 2ajwA12 SER 4 HB3 0.03 -0.03 0.01 -0.04 3.93 3.89 2ajwA12 ASN 5 H 0.05 0.31 -0.38 -0.55 8.53 7.97 2ajwA12 ASN 5 HA 0.04 0.15 0.69 -0.75 4.76 4.89 2ajwA12 ASN 5 HB2 0.05 0.12 0.21 -0.04 2.88 3.23 2ajwA12 ASN 5 HB3 0.05 -0.24 0.05 -0.04 2.79 2.60 2ajwA12 ASN 5 HD21 0.03 0.15 -0.06 -0.04 7.03 7.11 2ajwA12 ASN 5 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.62 2ajwA12 PRO 6 HA 0.02 0.15 0.34 -0.51 4.44 4.45 2ajwA12 PRO 6 HB2 0.01 -0.03 0.07 -0.04 2.28 2.29 2ajwA12 PRO 6 HB3 -0.01 0.06 0.09 -0.04 2.02 2.13 2ajwA12 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA12 PRO 6 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2ajwA12 PRO 6 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 2ajwA12 PRO 6 HD3 0.02 0.38 0.35 -0.04 3.65 4.37 2ajwA12 VAL 7 H 0.03 0.15 -0.11 -0.55 8.24 7.76 2ajwA12 VAL 7 HA 0.01 0.09 0.42 -0.75 4.13 3.90 2ajwA12 VAL 7 HB 0.04 -0.01 0.03 -0.04 2.12 2.13 2ajwA12 VAL 7 HG13 0.00 0.01 -0.01 -0.04 0.97 0.93 2ajwA12 VAL 7 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 2ajwA12 CYS 8 H 0.07 0.07 -0.21 -0.55 8.50 7.88 2ajwA12 CYS 8 HA 0.22 -0.01 0.39 -0.75 4.58 4.43 2ajwA12 CYS 8 HB2 0.09 -0.09 0.14 -0.04 2.97 3.07 2ajwA12 CYS 8 HB3 0.09 0.60 0.19 -0.04 2.97 3.81 2ajwA12 HIS 9 H 0.15 0.67 -0.20 -0.55 8.41 8.50 2ajwA12 HIS 9 HA 0.05 -0.03 0.22 -0.75 4.63 4.11 2ajwA12 HIS 9 HB2 0.02 0.24 0.05 -0.04 3.26 3.53 2ajwA12 HIS 9 HB3 0.01 -0.02 0.03 -0.04 3.20 3.18 2ajwA12 HIS 9 HD2 0.01 0.22 0.06 -0.04 6.97 7.22 2ajwA12 HIS 9 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 2ajwA12 LEU 10 H 0.11 0.54 -0.17 -0.55 8.37 8.30 2ajwA12 LEU 10 HA 0.09 0.05 0.43 -0.75 4.35 4.17 2ajwA12 LEU 10 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 2ajwA12 LEU 10 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2ajwA12 LEU 10 HG 0.00 0.21 0.12 -0.04 1.64 1.93 2ajwA12 LEU 10 HD13 -0.01 -0.04 -0.02 -0.04 0.93 0.81 2ajwA12 LEU 10 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 2ajwA12 GLU 11 H -0.03 0.58 0.00 -0.55 8.60 8.60 2ajwA12 GLU 11 HA -0.11 0.02 0.44 -0.75 4.29 3.89 2ajwA12 GLU 11 HB2 -0.16 -0.06 0.11 -0.04 2.09 1.95 2ajwA12 GLU 11 HB3 -0.20 0.29 0.19 -0.04 1.99 2.23 2ajwA12 GLU 11 HG2 -0.42 -0.04 -0.03 -0.04 2.34 1.81 2ajwA12 GLU 11 HG3 -1.61 0.01 -0.19 -0.04 2.34 0.51 2ajwA12 HIS 12 H -0.09 0.56 -0.18 -0.55 8.41 8.16 2ajwA12 HIS 12 HA -0.00 0.09 0.78 -0.75 4.63 4.74 2ajwA12 HIS 12 HB2 -0.02 0.24 0.19 -0.04 3.26 3.63 2ajwA12 HIS 12 HB3 -0.02 -0.17 0.20 -0.04 3.20 3.16 2ajwA12 HIS 12 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.89 2ajwA12 HIS 12 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2ajwA12 SER 13 H 0.02 0.44 -0.66 -0.55 8.46 7.71 2ajwA12 SER 13 HA 0.02 0.19 0.35 -0.75 4.49 4.30 2ajwA12 SER 13 HB2 0.03 -0.06 0.06 -0.04 3.95 3.95 2ajwA12 SER 13 HB3 0.06 -0.06 0.02 -0.04 3.93 3.90 2ajwA12 ASN 14 H 0.03 0.11 -0.32 -0.55 8.53 7.81 2ajwA12 ASN 14 HA 0.01 0.10 0.36 -0.75 4.76 4.48 2ajwA12 ASN 14 HB2 0.02 0.01 -0.04 -0.04 2.88 2.84 2ajwA12 ASN 14 HB3 0.02 0.03 0.07 -0.04 2.79 2.86 2ajwA12 ASN 14 HD21 0.02 0.01 0.06 -0.04 7.03 7.08 2ajwA12 ASN 14 HD22 0.05 0.08 0.10 -0.04 7.74 7.92 2ajwA12 LEU 15 H 0.04 0.14 -0.31 -0.55 8.37 7.70 2ajwA12 LEU 15 HA -0.01 0.11 0.59 -0.75 4.35 4.28 2ajwA12 LEU 15 HB2 0.00 0.12 0.14 -0.04 1.64 1.86 2ajwA12 LEU 15 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.57 2ajwA12 LEU 15 HG 0.04 -0.06 0.02 -0.04 1.64 1.61 2ajwA12 LEU 15 HD13 -0.17 -0.00 0.02 -0.04 0.93 0.75 2ajwA12 LEU 15 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 2ajwA12 CYS 16 H -0.04 0.77 0.01 -0.55 8.50 8.69 2ajwA12 CYS 16 HA -0.11 -0.07 0.59 -0.75 4.58 4.23 2ajwA12 CYS 16 HB2 -0.29 0.28 0.08 -0.04 2.97 3.00 2ajwA12 CYS 16 HB3 -0.67 -0.02 0.21 -0.04 2.97 2.45 2ajwA12 GLY 17 H -0.04 0.32 -0.97 -0.55 8.43 7.20 2ajwA12 GLY 17 HA2 -0.01 0.15 0.46 -0.51 4.01 4.10 2ajwA12 GLY 17 HA3 -0.01 0.04 0.26 -0.51 4.01 3.79 2ajwA12 GLY 18 H -0.03 0.11 -0.09 -0.55 8.43 7.87 2ajwA12 GLY 18 HA2 -0.00 0.15 0.45 -0.51 4.01 4.11 2ajwA12 GLY 18 HA3 -0.00 0.05 0.29 -0.51 4.01 3.84 2ajwA12 ALA 19 H -0.04 0.09 -0.04 -0.55 8.40 7.87 2ajwA12 ALA 19 HA -0.02 0.17 0.55 -0.75 4.34 4.29 2ajwA12 ALA 19 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2ajwA12 ALA 20 H -0.03 0.07 -0.09 -0.55 8.40 7.80 2ajwA12 ALA 20 HA 0.02 0.05 0.20 -0.75 4.34 3.86 2ajwA12 ALA 20 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 2ajwA12 GLY 21 H -0.02 0.04 -0.34 -0.55 8.43 7.57 2ajwA12 GLY 21 HA2 0.01 0.04 0.19 -0.51 4.01 3.74 2ajwA12 GLY 21 HA3 -0.00 0.12 0.44 -0.51 4.01 4.06 2ajwA12 GLY 22 H -0.01 0.17 0.01 -0.55 8.43 8.06 2ajwA12 GLY 22 HA2 -0.01 0.03 0.21 -0.51 4.01 3.72 2ajwA12 GLY 22 HA3 -0.02 0.01 0.25 -0.51 4.01 3.74