============================================================================= 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 1.275 -5.390 -5.660 -99.200 -91.000 HIS 24 0.900 -9.221 -7.075 5.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y29A6 LYS 1 HA 0.01 -0.10 0.19 -0.75 4.32 3.66 1y29A6 LYS 1 HB2 0.01 -0.03 0.02 -0.04 1.87 1.83 1y29A6 LYS 1 HB3 0.01 0.03 -0.05 -0.04 1.79 1.73 1y29A6 LYS 1 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 1y29A6 LYS 1 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1y29A6 LYS 1 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1y29A6 LYS 1 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1y29A6 LYS 1 HE2 0.00 0.00 0.03 -0.04 2.99 2.99 1y29A6 LYS 1 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1y29A6 CYS 2 H 0.01 0.07 0.06 -0.55 8.50 8.09 1y29A6 CYS 2 HA 0.01 0.29 0.81 -0.75 4.58 4.94 1y29A6 CYS 2 HB2 0.01 -0.18 -0.32 -0.04 2.97 2.44 1y29A6 CYS 2 HB3 0.01 0.08 -0.30 -0.04 2.97 2.72 1y29A6 LEU 3 H 0.01 0.34 0.21 -0.55 8.37 8.39 1y29A6 LEU 3 HA 0.02 0.11 0.43 -0.75 4.35 4.15 1y29A6 LEU 3 HB2 0.01 -0.21 0.14 -0.04 1.64 1.54 1y29A6 LEU 3 HB3 0.01 0.09 -0.01 -0.04 1.64 1.69 1y29A6 LEU 3 HG 0.03 0.03 -0.05 -0.04 1.64 1.61 1y29A6 LEU 3 HD13 0.03 0.00 -0.31 -0.04 0.93 0.61 1y29A6 LEU 3 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 1y29A6 PRO 4 HA 0.00 0.08 0.40 -0.51 4.44 4.41 1y29A6 PRO 4 HB2 0.00 0.12 0.02 -0.04 2.28 2.38 1y29A6 PRO 4 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1y29A6 PRO 4 HG2 0.01 0.02 -0.04 -0.04 2.03 1.97 1y29A6 PRO 4 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1y29A6 PRO 4 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1y29A6 PRO 4 HD3 0.01 0.23 0.23 -0.04 3.65 4.07 1y29A6 PRO 5 HA 0.00 0.02 0.50 -0.51 4.44 4.44 1y29A6 PRO 5 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1y29A6 PRO 5 HB3 0.00 0.20 0.15 -0.04 2.02 2.33 1y29A6 PRO 5 HG2 0.00 0.03 0.16 -0.04 2.03 2.17 1y29A6 PRO 5 HG3 0.00 0.05 0.11 -0.04 2.03 2.15 1y29A6 PRO 5 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1y29A6 PRO 5 HD3 0.00 0.12 0.19 -0.04 3.65 3.93 1y29A6 GLY 6 H -0.00 0.81 0.48 -0.55 8.43 9.17 1y29A6 GLY 6 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.79 1y29A6 GLY 6 HA3 -0.00 0.16 0.82 -0.51 4.01 4.47 1y29A6 LYS 7 H -0.01 0.21 0.12 -0.55 8.42 8.19 1y29A6 LYS 7 HA -0.01 0.15 0.63 -0.75 4.32 4.33 1y29A6 LYS 7 HB2 -0.00 0.06 0.10 -0.04 1.87 1.98 1y29A6 LYS 7 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.74 1y29A6 LYS 7 HG2 0.00 0.00 -0.16 -0.04 1.46 1.27 1y29A6 LYS 7 HG3 0.01 0.04 -0.04 -0.04 1.46 1.43 1y29A6 LYS 7 HD2 0.03 -0.05 0.01 -0.04 1.69 1.63 1y29A6 LYS 7 HD3 0.02 0.04 0.03 -0.04 1.68 1.73 1y29A6 LYS 7 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1y29A6 LYS 7 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1y29A6 PRO 8 HA -0.13 0.26 0.64 -0.51 4.44 4.71 1y29A6 PRO 8 HB2 -0.36 0.01 -0.03 -0.04 2.28 1.86 1y29A6 PRO 8 HB3 -0.12 0.05 0.16 -0.04 2.02 2.07 1y29A6 PRO 8 HG2 -0.08 -0.02 0.10 -0.04 2.03 2.00 1y29A6 PRO 8 HG3 -0.03 0.03 0.11 -0.04 2.03 2.09 1y29A6 PRO 8 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1y29A6 PRO 8 HD3 -0.03 0.22 0.27 -0.04 3.65 4.06 1y29A6 CYS 9 H -0.18 0.32 -0.45 -0.55 8.50 7.64 1y29A6 CYS 9 HA -0.16 0.14 0.60 -0.75 4.58 4.42 1y29A6 CYS 9 HB2 -0.06 0.05 -0.30 -0.04 2.97 2.62 1y29A6 CYS 9 HB3 -0.08 -0.14 -0.13 -0.04 2.97 2.57 1y29A6 TYR 10 H 0.06 0.17 -0.02 -0.55 8.29 7.95 1y29A6 TYR 10 HA 0.01 0.16 0.74 -0.75 4.56 4.71 1y29A6 TYR 10 HB2 0.00 -0.03 0.13 -0.04 3.06 3.12 1y29A6 TYR 10 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1y29A6 TYR 10 HD2 0.00 -0.02 -0.03 -0.04 7.15 7.06 1y29A6 TYR 10 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1y29A6 GLY 11 H 0.02 0.22 -0.08 -0.55 8.43 8.05 1y29A6 GLY 11 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1y29A6 GLY 11 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 1y29A6 ALA 12 H 0.02 0.15 0.08 -0.55 8.40 8.11 1y29A6 ALA 12 HA 0.02 0.19 0.80 -0.75 4.34 4.59 1y29A6 ALA 12 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 1y29A6 THR 13 H 0.04 0.31 -0.28 -0.55 8.28 7.80 1y29A6 THR 13 HA 0.02 0.15 0.62 -0.75 4.39 4.43 1y29A6 THR 13 HB 0.02 0.06 -0.21 -0.04 4.32 4.14 1y29A6 THR 13 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1y29A6 GLN 14 H 0.03 0.16 0.02 -0.55 8.47 8.14 1y29A6 GLN 14 HA 0.03 0.20 0.89 -0.75 4.36 4.72 1y29A6 GLN 14 HB2 0.06 0.10 0.04 -0.04 2.15 2.31 1y29A6 GLN 14 HB3 0.09 -0.00 0.11 -0.04 2.02 2.17 1y29A6 GLN 14 HG2 0.23 -0.08 0.01 -0.04 2.40 2.52 1y29A6 GLN 14 HG3 0.10 0.07 -0.40 -0.04 2.39 2.13 1y29A6 GLN 14 HE21 0.08 0.09 -0.01 -0.04 6.97 7.09 1y29A6 GLN 14 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 1y29A6 LYS 15 H 0.01 0.16 0.11 -0.55 8.42 8.14 1y29A6 LYS 15 HA 0.01 0.16 0.57 -0.75 4.32 4.30 1y29A6 LYS 15 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.92 1y29A6 LYS 15 HB3 -0.00 0.03 0.16 -0.04 1.79 1.94 1y29A6 LYS 15 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 1y29A6 LYS 15 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1y29A6 LYS 15 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1y29A6 LYS 15 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1y29A6 LYS 15 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 1y29A6 LYS 15 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1y29A6 ILE 16 H 0.03 0.03 -0.66 -0.55 8.25 7.10 1y29A6 ILE 16 HA 0.02 0.24 0.76 -0.75 4.18 4.44 1y29A6 ILE 16 HB 0.02 0.01 -0.26 -0.04 1.89 1.62 1y29A6 ILE 16 HG12 0.03 -0.07 -0.10 -0.04 1.49 1.31 1y29A6 ILE 16 HG13 0.03 0.15 -0.19 -0.04 1.21 1.15 1y29A6 ILE 16 HG23 0.06 -0.05 -0.03 -0.04 0.93 0.87 1y29A6 ILE 16 HD13 0.02 0.02 0.01 -0.04 0.88 0.88 1y29A6 PRO 17 HA 0.02 0.02 0.48 -0.51 4.44 4.44 1y29A6 PRO 17 HB2 0.01 0.12 -0.07 -0.04 2.28 2.30 1y29A6 PRO 17 HB3 0.01 -0.00 0.05 -0.04 2.02 2.03 1y29A6 PRO 17 HG2 0.01 0.11 0.08 -0.04 2.03 2.19 1y29A6 PRO 17 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1y29A6 PRO 17 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 1y29A6 PRO 17 HD3 0.01 0.15 0.07 -0.04 3.65 3.84 1y29A6 CYS 18 H 0.01 0.10 0.10 -0.55 8.50 8.17 1y29A6 CYS 18 HA 0.01 -0.04 0.63 -0.75 4.58 4.43 1y29A6 CYS 18 HB2 0.01 -0.01 -0.07 -0.04 2.97 2.86 1y29A6 CYS 18 HB3 0.00 -0.12 -0.24 -0.04 2.97 2.57 1y29A6 CYS 19 H 0.01 0.48 0.10 -0.55 8.50 8.53 1y29A6 CYS 19 HA 0.00 0.07 0.34 -0.75 4.58 4.24 1y29A6 CYS 19 HB2 0.00 -0.03 0.07 -0.04 2.97 2.97 1y29A6 CYS 19 HB3 0.00 -0.02 -0.03 -0.04 2.97 2.88 1y29A6 GLY 20 H 0.00 -0.02 -0.24 -0.55 8.43 7.62 1y29A6 GLY 20 HA2 0.00 0.24 0.68 -0.51 4.01 4.42 1y29A6 GLY 20 HA3 0.00 -0.21 0.36 -0.51 4.01 3.65 1y29A6 VAL 21 H -0.00 -0.04 0.19 -0.55 8.24 7.84 1y29A6 VAL 21 HA -0.00 0.26 0.77 -0.75 4.13 4.40 1y29A6 VAL 21 HB -0.01 -0.01 -0.10 -0.04 2.12 1.95 1y29A6 VAL 21 HG13 -0.01 0.04 0.06 -0.04 0.97 1.02 1y29A6 VAL 21 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.69 1y29A6 CYS 22 H -0.01 0.18 0.11 -0.55 8.50 8.24 1y29A6 CYS 22 HA -0.02 0.29 0.81 -0.75 4.58 4.90 1y29A6 CYS 22 HB2 -0.00 -0.01 0.05 -0.04 2.97 2.96 1y29A6 CYS 22 HB3 -0.01 -0.02 0.22 -0.04 2.97 3.12 1y29A6 SER 23 H -0.02 0.77 0.32 -0.55 8.46 8.99 1y29A6 SER 23 HA -0.08 0.10 0.78 -0.75 4.49 4.54 1y29A6 SER 23 HB2 -0.06 0.02 -0.30 -0.04 3.95 3.57 1y29A6 SER 23 HB3 -0.03 0.02 -0.06 -0.04 3.93 3.81 1y29A6 HIS 24 H -0.16 0.16 0.13 -0.55 8.41 8.00 1y29A6 HIS 24 HA -0.02 0.03 0.32 -0.75 4.63 4.21 1y29A6 HIS 24 HB2 -0.02 0.12 -0.51 -0.04 3.26 2.81 1y29A6 HIS 24 HB3 -0.02 0.04 0.18 -0.04 3.20 3.36 1y29A6 HIS 24 HD2 -0.01 0.01 0.05 -0.04 6.97 6.97 1y29A6 HIS 24 HE1 -0.01 0.01 -0.02 -0.04 7.75 7.68 1y29A6 ASN 25 H 0.01 0.01 -0.24 -0.55 8.53 7.77 1y29A6 ASN 25 HA -0.04 0.02 0.29 -0.75 4.76 4.27 1y29A6 ASN 25 HB2 0.01 0.06 -0.57 -0.04 2.88 2.35 1y29A6 ASN 25 HB3 -0.04 0.02 0.27 -0.04 2.79 3.00 1y29A6 ASN 25 HD21 -0.07 0.13 0.13 -0.04 7.03 7.19 1y29A6 ASN 25 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.69 1y29A6 LYS 26 H -0.01 0.20 -0.30 -0.55 8.42 7.76 1y29A6 LYS 26 HA -0.07 -0.00 0.75 -0.75 4.32 4.24 1y29A6 LYS 26 HB2 -0.02 -0.05 -0.09 -0.04 1.87 1.67 1y29A6 LYS 26 HB3 -0.03 0.13 -0.28 -0.04 1.79 1.58 1y29A6 LYS 26 HG2 0.05 0.21 -0.21 -0.04 1.46 1.47 1y29A6 LYS 26 HG3 0.03 0.02 -0.21 -0.04 1.46 1.26 1y29A6 LYS 26 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.55 1y29A6 LYS 26 HD3 0.03 -0.04 -0.09 -0.04 1.68 1.53 1y29A6 LYS 26 HE2 0.04 -0.07 -0.25 -0.04 2.99 2.67 1y29A6 LYS 26 HE3 0.01 0.03 -0.36 -0.04 2.99 2.64 1y29A6 CYS 27 H -0.02 0.61 0.27 -0.55 8.50 8.81 1y29A6 CYS 27 HA -0.01 0.45 1.09 -0.75 4.58 5.36 1y29A6 CYS 27 HB2 -0.01 0.08 0.13 -0.04 2.97 3.13 1y29A6 CYS 27 HB3 -0.00 -0.13 -0.06 -0.04 2.97 2.73 1y29A6 THR 28 H -0.00 0.25 0.19 -0.55 8.28 8.17 1y29A6 THR 28 HA 0.01 0.16 0.53 -0.75 4.39 4.33 1y29A6 THR 28 HB 0.01 0.06 0.08 -0.04 4.32 4.43 1y29A6 THR 28 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14