============================================================================= 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 1.864 -7.311 -4.595 -99.200 -91.000 HIS 24 0.900 -9.594 -7.827 4.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y29A4 LYS 1 HA 0.00 -0.09 0.18 -0.75 4.32 3.67 1y29A4 LYS 1 HB2 0.00 -0.01 -0.00 -0.04 1.87 1.81 1y29A4 LYS 1 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 1y29A4 LYS 1 HG2 0.00 -0.01 0.05 -0.04 1.46 1.45 1y29A4 LYS 1 HG3 0.00 0.03 -0.22 -0.04 1.46 1.24 1y29A4 LYS 1 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.60 1y29A4 LYS 1 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 1y29A4 LYS 1 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1y29A4 LYS 1 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 1y29A4 CYS 2 H 0.00 0.15 0.11 -0.55 8.50 8.21 1y29A4 CYS 2 HA 0.00 0.25 0.50 -0.75 4.58 4.58 1y29A4 CYS 2 HB2 0.00 -0.33 -0.21 -0.04 2.97 2.39 1y29A4 CYS 2 HB3 0.00 0.26 -0.44 -0.04 2.97 2.75 1y29A4 LEU 3 H 0.00 0.18 0.18 -0.55 8.37 8.18 1y29A4 LEU 3 HA 0.00 0.10 0.53 -0.75 4.35 4.23 1y29A4 LEU 3 HB2 -0.00 -0.10 0.06 -0.04 1.64 1.55 1y29A4 LEU 3 HB3 -0.00 0.05 0.08 -0.04 1.64 1.72 1y29A4 LEU 3 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 1y29A4 LEU 3 HD13 0.01 0.02 -0.21 -0.04 0.93 0.70 1y29A4 LEU 3 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1y29A4 PRO 4 HA -0.00 0.10 0.41 -0.51 4.44 4.44 1y29A4 PRO 4 HB2 -0.01 0.13 0.05 -0.04 2.28 2.41 1y29A4 PRO 4 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 1y29A4 PRO 4 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 1y29A4 PRO 4 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1y29A4 PRO 4 HD2 -0.00 0.05 0.21 -0.04 3.68 3.90 1y29A4 PRO 4 HD3 -0.00 0.17 0.21 -0.04 3.65 4.00 1y29A4 PRO 5 HA -0.01 0.12 0.54 -0.51 4.44 4.59 1y29A4 PRO 5 HB2 -0.01 0.05 0.06 -0.04 2.28 2.35 1y29A4 PRO 5 HB3 -0.00 -0.05 0.16 -0.04 2.02 2.08 1y29A4 PRO 5 HG2 -0.01 0.04 0.15 -0.04 2.03 2.17 1y29A4 PRO 5 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 1y29A4 PRO 5 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 1y29A4 PRO 5 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 1y29A4 GLY 6 H -0.01 0.79 0.38 -0.55 8.43 9.04 1y29A4 GLY 6 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1y29A4 GLY 6 HA3 -0.02 0.17 0.77 -0.51 4.01 4.42 1y29A4 LYS 7 H -0.02 0.28 -0.26 -0.55 8.42 7.87 1y29A4 LYS 7 HA -0.03 0.09 0.39 -0.75 4.32 4.02 1y29A4 LYS 7 HB2 -0.02 0.13 0.12 -0.04 1.87 2.07 1y29A4 LYS 7 HB3 -0.03 -0.02 -0.10 -0.04 1.79 1.61 1y29A4 LYS 7 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1y29A4 LYS 7 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1y29A4 LYS 7 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1y29A4 LYS 7 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 1y29A4 LYS 7 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1y29A4 LYS 7 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1y29A4 PRO 8 HA -0.10 0.25 0.68 -0.51 4.44 4.76 1y29A4 PRO 8 HB2 -0.21 -0.04 0.09 -0.04 2.28 2.08 1y29A4 PRO 8 HB3 -0.09 0.09 0.23 -0.04 2.02 2.21 1y29A4 PRO 8 HG2 -0.10 -0.04 0.18 -0.04 2.03 2.03 1y29A4 PRO 8 HG3 -0.06 0.01 0.15 -0.04 2.03 2.09 1y29A4 PRO 8 HD2 -0.04 0.00 0.23 -0.04 3.68 3.83 1y29A4 PRO 8 HD3 -0.04 0.27 0.32 -0.04 3.65 4.15 1y29A4 CYS 9 H -0.12 0.07 -0.13 -0.55 8.50 7.77 1y29A4 CYS 9 HA -0.19 0.14 0.67 -0.75 4.58 4.44 1y29A4 CYS 9 HB2 -0.03 0.03 0.01 -0.04 2.97 2.94 1y29A4 CYS 9 HB3 -0.05 0.03 -0.14 -0.04 2.97 2.76 1y29A4 TYR 10 H 0.05 0.11 0.07 -0.55 8.29 7.97 1y29A4 TYR 10 HA 0.01 0.18 0.66 -0.75 4.56 4.65 1y29A4 TYR 10 HB2 0.00 0.10 -0.21 -0.04 3.06 2.91 1y29A4 TYR 10 HB3 0.00 -0.18 -0.02 -0.04 2.98 2.74 1y29A4 TYR 10 HD2 0.00 -0.03 0.01 -0.04 7.15 7.10 1y29A4 TYR 10 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.78 1y29A4 GLY 11 H 0.17 0.07 0.11 -0.55 8.43 8.24 1y29A4 GLY 11 HA2 0.05 0.26 0.86 -0.51 4.01 4.67 1y29A4 GLY 11 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 1y29A4 ALA 12 H 0.07 0.04 0.09 -0.55 8.40 8.05 1y29A4 ALA 12 HA 0.02 0.25 0.76 -0.75 4.34 4.61 1y29A4 ALA 12 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1y29A4 THR 13 H 0.06 0.08 -0.61 -0.55 8.28 7.27 1y29A4 THR 13 HA -0.01 0.12 0.35 -0.75 4.39 4.10 1y29A4 THR 13 HB -0.07 0.21 -0.26 -0.04 4.32 4.15 1y29A4 THR 13 HG23 -0.25 -0.03 -0.04 -0.04 1.22 0.85 1y29A4 GLN 14 H 0.04 0.25 -0.16 -0.55 8.47 8.06 1y29A4 GLN 14 HA 0.10 0.16 0.77 -0.75 4.36 4.64 1y29A4 GLN 14 HB2 0.17 -0.14 -0.30 -0.04 2.15 1.84 1y29A4 GLN 14 HB3 0.07 0.12 0.12 -0.04 2.02 2.28 1y29A4 GLN 14 HG2 0.08 -0.04 0.05 -0.04 2.40 2.45 1y29A4 GLN 14 HG3 0.11 -0.21 0.11 -0.04 2.39 2.35 1y29A4 GLN 14 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1y29A4 GLN 14 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 1y29A4 LYS 15 H 0.04 0.18 -0.02 -0.55 8.42 8.07 1y29A4 LYS 15 HA 0.02 0.16 0.57 -0.75 4.32 4.32 1y29A4 LYS 15 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1y29A4 LYS 15 HB3 0.02 0.03 0.06 -0.04 1.79 1.86 1y29A4 LYS 15 HG2 0.01 0.05 0.12 -0.04 1.46 1.60 1y29A4 LYS 15 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1y29A4 LYS 15 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 1y29A4 LYS 15 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 1y29A4 LYS 15 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1y29A4 LYS 15 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1y29A4 ILE 16 H 0.03 0.06 -0.64 -0.55 8.25 7.16 1y29A4 ILE 16 HA 0.02 0.26 0.88 -0.75 4.18 4.58 1y29A4 ILE 16 HB 0.03 -0.03 -0.14 -0.04 1.89 1.71 1y29A4 ILE 16 HG12 0.02 -0.07 -0.12 -0.04 1.49 1.27 1y29A4 ILE 16 HG13 0.01 0.17 -0.31 -0.04 1.21 1.04 1y29A4 ILE 16 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1y29A4 ILE 16 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1y29A4 PRO 17 HA 0.01 0.02 0.49 -0.51 4.44 4.45 1y29A4 PRO 17 HB2 0.01 0.17 0.02 -0.04 2.28 2.44 1y29A4 PRO 17 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1y29A4 PRO 17 HG2 0.01 0.19 0.17 -0.04 2.03 2.35 1y29A4 PRO 17 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1y29A4 PRO 17 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1y29A4 PRO 17 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 1y29A4 CYS 18 H 0.01 0.11 0.14 -0.55 8.50 8.20 1y29A4 CYS 18 HA 0.00 -0.06 0.61 -0.75 4.58 4.38 1y29A4 CYS 18 HB2 0.00 0.02 -0.05 -0.04 2.97 2.91 1y29A4 CYS 18 HB3 -0.00 -0.13 -0.22 -0.04 2.97 2.58 1y29A4 CYS 19 H -0.00 0.21 0.06 -0.55 8.50 8.21 1y29A4 CYS 19 HA 0.00 0.13 0.37 -0.75 4.58 4.32 1y29A4 CYS 19 HB2 -0.00 -0.14 0.07 -0.04 2.97 2.86 1y29A4 CYS 19 HB3 -0.00 -0.00 -0.03 -0.04 2.97 2.89 1y29A4 GLY 20 H -0.00 -0.10 -0.16 -0.55 8.43 7.62 1y29A4 GLY 20 HA2 0.00 0.21 0.66 -0.51 4.01 4.37 1y29A4 GLY 20 HA3 0.00 -0.01 0.38 -0.51 4.01 3.87 1y29A4 VAL 21 H 0.00 0.01 0.21 -0.55 8.24 7.91 1y29A4 VAL 21 HA 0.00 0.26 0.76 -0.75 4.13 4.39 1y29A4 VAL 21 HB 0.00 -0.02 -0.10 -0.04 2.12 1.96 1y29A4 VAL 21 HG13 -0.00 0.03 0.06 -0.04 0.97 1.01 1y29A4 VAL 21 HG23 0.00 0.06 -0.29 -0.04 0.95 0.69 1y29A4 CYS 22 H -0.00 0.18 0.10 -0.55 8.50 8.23 1y29A4 CYS 22 HA -0.01 0.30 0.70 -0.75 4.58 4.82 1y29A4 CYS 22 HB2 -0.00 -0.02 0.20 -0.04 2.97 3.11 1y29A4 CYS 22 HB3 -0.01 -0.02 0.04 -0.04 2.97 2.94 1y29A4 SER 23 H 0.01 0.73 0.31 -0.55 8.46 8.97 1y29A4 SER 23 HA -0.02 0.12 0.90 -0.75 4.49 4.74 1y29A4 SER 23 HB2 0.01 -0.04 -0.20 -0.04 3.95 3.67 1y29A4 SER 23 HB3 0.04 0.03 -0.03 -0.04 3.93 3.93 1y29A4 HIS 24 H -0.09 0.16 0.12 -0.55 8.41 8.06 1y29A4 HIS 24 HA -0.01 0.02 0.31 -0.75 4.63 4.19 1y29A4 HIS 24 HB2 -0.01 -0.02 -0.61 -0.04 3.26 2.58 1y29A4 HIS 24 HB3 -0.02 0.06 0.19 -0.04 3.20 3.39 1y29A4 HIS 24 HD2 -0.01 -0.00 -0.05 -0.04 6.97 6.86 1y29A4 HIS 24 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 1y29A4 ASN 25 H 0.01 0.01 -0.28 -0.55 8.53 7.72 1y29A4 ASN 25 HA -0.03 0.06 0.22 -0.75 4.76 4.26 1y29A4 ASN 25 HB2 0.03 -0.13 -0.36 -0.04 2.88 2.38 1y29A4 ASN 25 HB3 0.00 0.15 0.18 -0.04 2.79 3.08 1y29A4 ASN 25 HD21 -0.11 0.00 0.15 -0.04 7.03 7.04 1y29A4 ASN 25 HD22 -0.13 -0.04 -0.02 -0.04 7.74 7.51 1y29A4 LYS 26 H 0.00 0.16 -0.34 -0.55 8.42 7.69 1y29A4 LYS 26 HA -0.05 0.06 0.60 -0.75 4.32 4.17 1y29A4 LYS 26 HB2 -0.02 -0.06 -0.16 -0.04 1.87 1.59 1y29A4 LYS 26 HB3 -0.02 0.16 -0.35 -0.04 1.79 1.54 1y29A4 LYS 26 HG2 0.05 0.13 -0.15 -0.04 1.46 1.45 1y29A4 LYS 26 HG3 0.02 -0.04 -0.20 -0.04 1.46 1.20 1y29A4 LYS 26 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 1y29A4 LYS 26 HD3 0.00 -0.05 -0.11 -0.04 1.68 1.48 1y29A4 LYS 26 HE2 0.01 -0.09 -0.35 -0.04 2.99 2.52 1y29A4 LYS 26 HE3 -0.01 0.02 -0.30 -0.04 2.99 2.65 1y29A4 CYS 27 H -0.02 0.40 0.05 -0.55 8.50 8.38 1y29A4 CYS 27 HA -0.01 0.48 1.03 -0.75 4.58 5.33 1y29A4 CYS 27 HB2 -0.02 0.10 0.17 -0.04 2.97 3.18 1y29A4 CYS 27 HB3 -0.01 -0.16 -0.05 -0.04 2.97 2.72 1y29A4 THR 28 H 0.00 0.30 0.21 -0.55 8.28 8.24 1y29A4 THR 28 HA -0.00 0.17 0.53 -0.75 4.39 4.33 1y29A4 THR 28 HB 0.00 0.06 0.09 -0.04 4.32 4.43 1y29A4 THR 28 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12