============================================================================= 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 1.202 0.047 -1.070 -99.200 -91.000 HIS 12 0.900 -2.390 -2.658 7.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ajwA10 GLY 1 HA2 -0.00 0.09 0.20 -0.51 4.01 3.79 2ajwA10 GLY 1 HA3 -0.01 0.17 0.16 -0.51 4.01 3.83 2ajwA10 CYS 2 H -0.03 0.66 0.14 -0.55 8.50 8.73 2ajwA10 CYS 2 HA -0.00 0.07 0.45 -0.75 4.58 4.35 2ajwA10 CYS 2 HB2 -0.05 0.08 0.14 -0.04 2.97 3.10 2ajwA10 CYS 2 HB3 -0.06 -0.01 0.07 -0.04 2.97 2.94 2ajwA10 CYS 3 H -0.03 0.06 -0.19 -0.55 8.50 7.79 2ajwA10 CYS 3 HA 0.01 0.03 0.17 -0.75 4.58 4.03 2ajwA10 CYS 3 HB2 -0.06 0.33 -0.02 -0.04 2.97 3.18 2ajwA10 CYS 3 HB3 -0.29 0.08 -0.07 -0.04 2.97 2.65 2ajwA10 SER 4 H 0.03 0.34 -0.81 -0.55 8.46 7.48 2ajwA10 SER 4 HA 0.07 0.07 0.36 -0.75 4.49 4.24 2ajwA10 SER 4 HB2 0.02 0.07 0.06 -0.04 3.95 4.06 2ajwA10 SER 4 HB3 0.03 -0.07 0.07 -0.04 3.93 3.92 2ajwA10 ASN 5 H 0.05 0.47 -0.32 -0.55 8.53 8.19 2ajwA10 ASN 5 HA 0.04 0.16 0.67 -0.75 4.76 4.88 2ajwA10 ASN 5 HB2 0.05 0.08 0.22 -0.04 2.88 3.19 2ajwA10 ASN 5 HB3 0.04 -0.14 0.08 -0.04 2.79 2.73 2ajwA10 ASN 5 HD21 0.02 0.10 0.19 -0.04 7.03 7.30 2ajwA10 ASN 5 HD22 0.02 -0.01 0.04 -0.04 7.74 7.74 2ajwA10 PRO 6 HA 0.03 0.16 0.33 -0.51 4.44 4.45 2ajwA10 PRO 6 HB2 0.01 -0.03 0.06 -0.04 2.28 2.28 2ajwA10 PRO 6 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2ajwA10 PRO 6 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2ajwA10 PRO 6 HG3 0.00 0.12 0.12 -0.04 2.03 2.23 2ajwA10 PRO 6 HD2 0.02 0.02 0.24 -0.04 3.68 3.93 2ajwA10 PRO 6 HD3 0.03 0.36 0.34 -0.04 3.65 4.33 2ajwA10 VAL 7 H 0.04 0.13 -0.18 -0.55 8.24 7.68 2ajwA10 VAL 7 HA 0.02 0.10 0.42 -0.75 4.13 3.91 2ajwA10 VAL 7 HB 0.05 -0.02 0.05 -0.04 2.12 2.15 2ajwA10 VAL 7 HG13 0.01 0.01 -0.05 -0.04 0.97 0.91 2ajwA10 VAL 7 HG23 0.02 0.01 0.04 -0.04 0.95 0.98 2ajwA10 CYS 8 H 0.08 0.09 -0.18 -0.55 8.50 7.94 2ajwA10 CYS 8 HA 0.30 -0.00 0.34 -0.75 4.58 4.46 2ajwA10 CYS 8 HB2 0.09 -0.07 0.08 -0.04 2.97 3.04 2ajwA10 CYS 8 HB3 0.09 0.35 -0.05 -0.04 2.97 3.31 2ajwA10 HIS 9 H 0.16 0.67 -0.23 -0.55 8.41 8.46 2ajwA10 HIS 9 HA 0.05 -0.01 0.29 -0.75 4.63 4.21 2ajwA10 HIS 9 HB2 0.02 0.36 0.04 -0.04 3.26 3.65 2ajwA10 HIS 9 HB3 0.02 -0.04 -0.00 -0.04 3.20 3.13 2ajwA10 HIS 9 HD2 0.01 0.17 -0.05 -0.04 6.97 7.06 2ajwA10 HIS 9 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 2ajwA10 LEU 10 H 0.12 0.49 -0.20 -0.55 8.37 8.24 2ajwA10 LEU 10 HA 0.10 0.07 0.51 -0.75 4.35 4.28 2ajwA10 LEU 10 HB2 0.03 0.14 0.21 -0.04 1.64 1.98 2ajwA10 LEU 10 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 2ajwA10 LEU 10 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 2ajwA10 LEU 10 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2ajwA10 LEU 10 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 2ajwA10 GLU 11 H -0.01 0.68 0.03 -0.55 8.60 8.76 2ajwA10 GLU 11 HA -0.11 0.02 0.44 -0.75 4.29 3.89 2ajwA10 GLU 11 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.02 2ajwA10 GLU 11 HB3 -0.29 0.02 0.13 -0.04 1.99 1.81 2ajwA10 GLU 11 HG2 -0.54 -0.01 -0.21 -0.04 2.34 1.54 2ajwA10 GLU 11 HG3 -0.20 -0.03 0.02 -0.04 2.34 2.09 2ajwA10 HIS 12 H -0.05 0.54 -0.17 -0.55 8.41 8.18 2ajwA10 HIS 12 HA -0.00 0.10 0.74 -0.75 4.63 4.72 2ajwA10 HIS 12 HB2 -0.03 0.18 0.14 -0.04 3.26 3.51 2ajwA10 HIS 12 HB3 -0.02 -0.12 0.15 -0.04 3.20 3.17 2ajwA10 HIS 12 HD2 0.00 -0.03 0.11 -0.04 6.97 7.01 2ajwA10 HIS 12 HE1 -0.00 0.00 -0.04 -0.04 7.75 7.67 2ajwA10 SER 13 H 0.01 0.41 -0.84 -0.55 8.46 7.50 2ajwA10 SER 13 HA 0.04 0.30 0.40 -0.75 4.49 4.48 2ajwA10 SER 13 HB2 0.05 -0.08 -0.04 -0.04 3.95 3.84 2ajwA10 SER 13 HB3 0.08 0.10 0.17 -0.04 3.93 4.24 2ajwA10 ASN 14 H 0.02 0.13 -0.25 -0.55 8.53 7.88 2ajwA10 ASN 14 HA 0.01 0.09 0.35 -0.75 4.76 4.46 2ajwA10 ASN 14 HB2 0.02 -0.02 0.02 -0.04 2.88 2.86 2ajwA10 ASN 14 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 2ajwA10 ASN 14 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2ajwA10 ASN 14 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2ajwA10 LEU 15 H 0.04 0.18 -0.39 -0.55 8.37 7.65 2ajwA10 LEU 15 HA -0.01 0.10 0.64 -0.75 4.35 4.33 2ajwA10 LEU 15 HB2 0.02 0.13 0.08 -0.04 1.64 1.83 2ajwA10 LEU 15 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 2ajwA10 LEU 15 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 2ajwA10 LEU 15 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 2ajwA10 LEU 15 HD23 0.00 0.01 -0.04 -0.04 0.89 0.81 2ajwA10 CYS 16 H -0.04 0.53 -0.13 -0.55 8.50 8.32 2ajwA10 CYS 16 HA -0.14 -0.11 0.50 -0.75 4.58 4.08 2ajwA10 CYS 16 HB2 -0.24 0.17 0.14 -0.04 2.97 2.99 2ajwA10 CYS 16 HB3 -0.81 -0.03 0.14 -0.04 2.97 2.22 2ajwA10 GLY 17 H -0.04 0.32 -0.93 -0.55 8.43 7.23 2ajwA10 GLY 17 HA2 -0.01 0.21 0.54 -0.51 4.01 4.25 2ajwA10 GLY 17 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2ajwA10 GLY 18 H -0.00 0.11 0.10 -0.55 8.43 8.09 2ajwA10 GLY 18 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 2ajwA10 GLY 18 HA3 -0.01 -0.01 0.45 -0.51 4.01 3.94 2ajwA10 ALA 19 H -0.00 0.09 0.21 -0.55 8.40 8.15 2ajwA10 ALA 19 HA 0.01 0.12 0.60 -0.75 4.34 4.33 2ajwA10 ALA 19 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 2ajwA10 ALA 20 H -0.00 0.03 0.04 -0.55 8.40 7.92 2ajwA10 ALA 20 HA 0.03 0.19 0.29 -0.75 4.34 4.10 2ajwA10 ALA 20 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.33 2ajwA10 GLY 21 H -0.04 0.61 -0.01 -0.55 8.43 8.44 2ajwA10 GLY 21 HA2 -0.07 0.16 0.33 -0.51 4.01 3.93 2ajwA10 GLY 21 HA3 -0.10 -0.07 0.44 -0.51 4.01 3.77 2ajwA10 GLY 22 H -0.05 -0.05 0.11 -0.55 8.43 7.90 2ajwA10 GLY 22 HA2 -0.02 0.17 0.56 -0.51 4.01 4.21 2ajwA10 GLY 22 HA3 -0.03 -0.04 0.17 -0.51 4.01 3.59