============================================================================= 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. TYR 10 0.840 2.146 -6.909 -4.733 -99.200 -91.000 HIS 24 0.900 -7.476 -10.038 4.693 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y29A12 LYS 1 HA 0.00 -0.12 0.21 -0.75 4.32 3.66 1y29A12 LYS 1 HB2 0.00 -0.05 0.05 -0.04 1.87 1.83 1y29A12 LYS 1 HB3 0.00 -0.02 0.07 -0.04 1.79 1.81 1y29A12 LYS 1 HG2 0.01 0.14 -0.17 -0.04 1.46 1.39 1y29A12 LYS 1 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 1y29A12 LYS 1 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1y29A12 LYS 1 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1y29A12 LYS 1 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1y29A12 LYS 1 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1y29A12 CYS 2 H 0.01 0.00 0.06 -0.55 8.50 8.02 1y29A12 CYS 2 HA 0.01 0.23 0.52 -0.75 4.58 4.59 1y29A12 CYS 2 HB2 0.01 -0.03 -0.01 -0.04 2.97 2.90 1y29A12 CYS 2 HB3 0.01 0.01 0.04 -0.04 2.97 2.98 1y29A12 LEU 3 H 0.01 0.21 0.20 -0.55 8.37 8.25 1y29A12 LEU 3 HA 0.01 0.15 0.48 -0.75 4.35 4.24 1y29A12 LEU 3 HB2 0.02 -0.26 0.08 -0.04 1.64 1.45 1y29A12 LEU 3 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 1y29A12 LEU 3 HG 0.02 0.10 -0.16 -0.04 1.64 1.55 1y29A12 LEU 3 HD13 0.03 -0.01 -0.35 -0.04 0.93 0.57 1y29A12 LEU 3 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1y29A12 PRO 4 HA 0.01 0.12 0.43 -0.51 4.44 4.49 1y29A12 PRO 4 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1y29A12 PRO 4 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1y29A12 PRO 4 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 1y29A12 PRO 4 HG3 0.01 0.06 0.05 -0.04 2.03 2.11 1y29A12 PRO 4 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 1y29A12 PRO 4 HD3 0.01 0.23 0.19 -0.04 3.65 4.04 1y29A12 PRO 5 HA 0.01 0.31 0.63 -0.51 4.44 4.88 1y29A12 PRO 5 HB2 0.00 0.03 0.12 -0.04 2.28 2.39 1y29A12 PRO 5 HB3 0.01 -0.04 0.16 -0.04 2.02 2.10 1y29A12 PRO 5 HG2 0.00 0.03 0.19 -0.04 2.03 2.21 1y29A12 PRO 5 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 1y29A12 PRO 5 HD2 0.01 0.10 0.22 -0.04 3.68 3.96 1y29A12 PRO 5 HD3 0.01 0.15 0.22 -0.04 3.65 3.99 1y29A12 GLY 6 H 0.01 0.37 0.36 -0.55 8.43 8.63 1y29A12 GLY 6 HA2 0.00 -0.05 0.34 -0.51 4.01 3.80 1y29A12 GLY 6 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 1y29A12 LYS 7 H 0.01 0.24 -0.20 -0.55 8.42 7.92 1y29A12 LYS 7 HA 0.01 0.07 0.36 -0.75 4.32 4.00 1y29A12 LYS 7 HB2 0.02 0.15 0.09 -0.04 1.87 2.08 1y29A12 LYS 7 HB3 0.03 0.01 -0.16 -0.04 1.79 1.63 1y29A12 LYS 7 HG2 0.02 0.01 0.05 -0.04 1.46 1.49 1y29A12 LYS 7 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1y29A12 LYS 7 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 1y29A12 LYS 7 HD3 0.04 0.08 -0.00 -0.04 1.68 1.75 1y29A12 LYS 7 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1y29A12 LYS 7 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1y29A12 PRO 8 HA -0.04 0.38 0.58 -0.51 4.44 4.86 1y29A12 PRO 8 HB2 -0.08 -0.00 0.05 -0.04 2.28 2.22 1y29A12 PRO 8 HB3 -0.04 0.04 0.16 -0.04 2.02 2.13 1y29A12 PRO 8 HG2 0.06 -0.01 0.14 -0.04 2.03 2.19 1y29A12 PRO 8 HG3 0.02 0.02 0.11 -0.04 2.03 2.14 1y29A12 PRO 8 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 1y29A12 PRO 8 HD3 0.01 0.14 0.21 -0.04 3.65 3.97 1y29A12 CYS 9 H -0.03 0.22 -0.43 -0.55 8.50 7.71 1y29A12 CYS 9 HA 0.07 0.09 0.47 -0.75 4.58 4.45 1y29A12 CYS 9 HB2 0.02 -0.02 -0.39 -0.04 2.97 2.54 1y29A12 CYS 9 HB3 -0.01 -0.08 -0.24 -0.04 2.97 2.61 1y29A12 TYR 10 H 0.21 0.12 0.09 -0.55 8.29 8.15 1y29A12 TYR 10 HA -0.01 0.16 0.69 -0.75 4.56 4.64 1y29A12 TYR 10 HB2 -0.00 -0.06 0.04 -0.04 3.06 3.00 1y29A12 TYR 10 HB3 -0.01 0.04 -0.20 -0.04 2.98 2.77 1y29A12 TYR 10 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1y29A12 TYR 10 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 1y29A12 GLY 11 H 0.08 0.22 0.10 -0.55 8.43 8.29 1y29A12 GLY 11 HA2 0.04 0.15 0.90 -0.51 4.01 4.58 1y29A12 GLY 11 HA3 0.02 0.06 0.28 -0.51 4.01 3.86 1y29A12 ALA 12 H 0.03 0.18 0.12 -0.55 8.40 8.19 1y29A12 ALA 12 HA 0.02 0.02 0.31 -0.75 4.34 3.94 1y29A12 ALA 12 HB3 0.02 0.06 0.00 -0.04 1.41 1.46 1y29A12 THR 13 H 0.06 0.02 -0.58 -0.55 8.28 7.23 1y29A12 THR 13 HA -0.00 0.06 0.32 -0.75 4.39 4.01 1y29A12 THR 13 HB 0.03 0.27 -0.21 -0.04 4.32 4.37 1y29A12 THR 13 HG23 0.15 -0.03 -0.14 -0.04 1.22 1.16 1y29A12 GLN 14 H 0.01 0.20 -0.03 -0.55 8.47 8.10 1y29A12 GLN 14 HA -0.06 0.16 0.74 -0.75 4.36 4.45 1y29A12 GLN 14 HB2 0.05 0.08 0.04 -0.04 2.15 2.28 1y29A12 GLN 14 HB3 0.13 0.04 -0.18 -0.04 2.02 1.96 1y29A12 GLN 14 HG2 0.07 0.01 -0.19 -0.04 2.40 2.25 1y29A12 GLN 14 HG3 0.03 -0.04 0.14 -0.04 2.39 2.48 1y29A12 GLN 14 HE21 0.07 0.34 0.11 -0.04 6.97 7.44 1y29A12 GLN 14 HE22 0.04 -0.09 0.05 -0.04 7.69 7.65 1y29A12 LYS 15 H -0.04 0.20 0.05 -0.55 8.42 8.08 1y29A12 LYS 15 HA -0.01 0.14 0.58 -0.75 4.32 4.27 1y29A12 LYS 15 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.88 1y29A12 LYS 15 HB3 -0.01 0.04 0.17 -0.04 1.79 1.95 1y29A12 LYS 15 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1y29A12 LYS 15 HG3 -0.03 -0.06 -0.12 -0.04 1.46 1.21 1y29A12 LYS 15 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1y29A12 LYS 15 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1y29A12 LYS 15 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1y29A12 LYS 15 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1y29A12 ILE 16 H 0.01 0.04 -0.67 -0.55 8.25 7.08 1y29A12 ILE 16 HA 0.01 0.26 0.80 -0.75 4.18 4.49 1y29A12 ILE 16 HB 0.00 0.00 -0.23 -0.04 1.89 1.62 1y29A12 ILE 16 HG12 0.01 -0.06 -0.11 -0.04 1.49 1.30 1y29A12 ILE 16 HG13 0.02 0.07 -0.28 -0.04 1.21 0.97 1y29A12 ILE 16 HG23 0.02 -0.04 -0.01 -0.04 0.93 0.86 1y29A12 ILE 16 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 1y29A12 PRO 17 HA 0.02 0.02 0.47 -0.51 4.44 4.44 1y29A12 PRO 17 HB2 0.01 0.13 -0.09 -0.04 2.28 2.30 1y29A12 PRO 17 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 1y29A12 PRO 17 HG2 0.01 0.05 0.02 -0.04 2.03 2.07 1y29A12 PRO 17 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1y29A12 PRO 17 HD2 0.01 0.17 0.18 -0.04 3.68 3.99 1y29A12 PRO 17 HD3 0.01 0.16 0.05 -0.04 3.65 3.82 1y29A12 CYS 18 H 0.02 0.08 0.07 -0.55 8.50 8.13 1y29A12 CYS 18 HA 0.02 0.02 0.47 -0.75 4.58 4.33 1y29A12 CYS 18 HB2 0.02 0.05 -0.07 -0.04 2.97 2.94 1y29A12 CYS 18 HB3 0.02 -0.02 -0.14 -0.04 2.97 2.79 1y29A12 CYS 19 H 0.01 0.31 0.11 -0.55 8.50 8.38 1y29A12 CYS 19 HA 0.01 0.05 0.33 -0.75 4.58 4.22 1y29A12 CYS 19 HB2 0.01 0.35 0.14 -0.04 2.97 3.43 1y29A12 CYS 19 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.87 1y29A12 GLY 20 H 0.01 -0.09 -0.31 -0.55 8.43 7.49 1y29A12 GLY 20 HA2 0.01 0.19 0.65 -0.51 4.01 4.35 1y29A12 GLY 20 HA3 0.01 0.07 0.32 -0.51 4.01 3.89 1y29A12 VAL 21 H 0.01 -0.03 0.14 -0.55 8.24 7.82 1y29A12 VAL 21 HA 0.01 0.25 0.69 -0.75 4.13 4.33 1y29A12 VAL 21 HB 0.01 -0.02 -0.10 -0.04 2.12 1.96 1y29A12 VAL 21 HG13 0.01 0.04 0.09 -0.04 0.97 1.07 1y29A12 VAL 21 HG23 0.01 0.07 -0.32 -0.04 0.95 0.67 1y29A12 CYS 22 H 0.02 0.19 0.15 -0.55 8.50 8.31 1y29A12 CYS 22 HA 0.02 0.34 0.92 -0.75 4.58 5.09 1y29A12 CYS 22 HB2 0.02 -0.04 0.11 -0.04 2.97 3.02 1y29A12 CYS 22 HB3 0.02 -0.01 0.22 -0.04 2.97 3.16 1y29A12 SER 23 H 0.02 0.50 0.15 -0.55 8.46 8.59 1y29A12 SER 23 HA 0.05 0.18 0.62 -0.75 4.49 4.59 1y29A12 SER 23 HB2 0.02 0.00 -0.05 -0.04 3.95 3.88 1y29A12 SER 23 HB3 0.04 0.02 0.02 -0.04 3.93 3.97 1y29A12 HIS 24 H 0.14 0.14 0.05 -0.55 8.41 8.19 1y29A12 HIS 24 HA -0.02 0.09 0.44 -0.75 4.63 4.38 1y29A12 HIS 24 HB2 -0.02 -0.04 0.17 -0.04 3.26 3.34 1y29A12 HIS 24 HB3 -0.02 0.06 0.19 -0.04 3.20 3.39 1y29A12 HIS 24 HD2 -0.02 0.01 0.02 -0.04 6.97 6.94 1y29A12 HIS 24 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 1y29A12 ASN 25 H -0.04 0.55 0.25 -0.55 8.53 8.74 1y29A12 ASN 25 HA -0.10 0.24 0.33 -0.75 4.76 4.47 1y29A12 ASN 25 HB2 -0.12 -0.12 -0.47 -0.04 2.88 2.13 1y29A12 ASN 25 HB3 -0.09 0.04 0.24 -0.04 2.79 2.95 1y29A12 ASN 25 HD21 -0.17 -0.06 0.01 -0.04 7.03 6.77 1y29A12 ASN 25 HD22 -0.26 -0.04 0.04 -0.04 7.74 7.44 1y29A12 LYS 26 H 0.00 0.06 -0.46 -0.55 8.42 7.47 1y29A12 LYS 26 HA -0.01 0.42 0.81 -0.75 4.32 4.79 1y29A12 LYS 26 HB2 0.02 -0.21 -0.20 -0.04 1.87 1.44 1y29A12 LYS 26 HB3 0.01 0.02 -0.06 -0.04 1.79 1.72 1y29A12 LYS 26 HG2 0.00 0.18 -1.11 -0.04 1.46 0.49 1y29A12 LYS 26 HG3 0.04 -0.08 -0.25 -0.04 1.46 1.13 1y29A12 LYS 26 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 1y29A12 LYS 26 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 1y29A12 LYS 26 HE2 -0.00 0.16 -0.06 -0.04 2.99 3.05 1y29A12 LYS 26 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1y29A12 CYS 27 H 0.01 0.31 0.06 -0.55 8.50 8.33 1y29A12 CYS 27 HA 0.01 0.30 0.95 -0.75 4.58 5.10 1y29A12 CYS 27 HB2 0.02 0.03 -0.10 -0.04 2.97 2.88 1y29A12 CYS 27 HB3 0.01 0.06 0.22 -0.04 2.97 3.22 1y29A12 THR 28 H 0.01 0.71 0.19 -0.55 8.28 8.64 1y29A12 THR 28 HA 0.01 0.19 0.50 -0.75 4.39 4.33 1y29A12 THR 28 HB 0.00 0.06 0.05 -0.04 4.32 4.40 1y29A12 THR 28 HG23 0.01 0.01 -0.14 -0.04 1.22 1.06