============================================================================= 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. PHE 8 1.000 24.902 18.085 28.274 -99.200 -91.000 TYR 24 0.840 22.302 12.868 27.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2yA12 ASN 1 HA 0.00 -0.05 0.19 -0.75 4.76 4.14 2k2yA12 ASN 1 HB2 0.00 0.05 -0.07 -0.04 2.88 2.82 2k2yA12 ASN 1 HB3 0.01 -0.26 0.02 -0.04 2.79 2.51 2k2yA12 ASN 1 HD21 0.00 0.05 0.00 -0.04 7.03 7.05 2k2yA12 ASN 1 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 2k2yA12 GLU 2 H 0.01 -0.03 0.08 -0.55 8.60 8.11 2k2yA12 GLU 2 HA 0.01 0.29 0.82 -0.75 4.29 4.65 2k2yA12 GLU 2 HB2 0.01 0.12 -0.08 -0.04 2.09 2.10 2k2yA12 GLU 2 HB3 0.00 -0.04 0.09 -0.04 1.99 2.01 2k2yA12 GLU 2 HG2 0.02 -0.08 -0.15 -0.04 2.34 2.08 2k2yA12 GLU 2 HG3 0.01 0.06 0.03 -0.04 2.34 2.41 2k2yA12 CYS 3 H 0.01 0.12 0.06 -0.55 8.50 8.14 2k2yA12 CYS 3 HA 0.06 0.17 0.52 -0.75 4.58 4.58 2k2yA12 CYS 3 HB2 -0.02 -0.25 0.20 -0.04 2.97 2.86 2k2yA12 CYS 3 HB3 0.03 0.11 0.04 -0.04 2.97 3.11 2k2yA12 VAL 4 H 0.02 0.02 -0.30 -0.55 8.24 7.43 2k2yA12 VAL 4 HA 0.02 0.30 0.40 -0.75 4.13 4.10 2k2yA12 VAL 4 HB 0.01 0.01 -0.12 -0.04 2.12 1.97 2k2yA12 VAL 4 HG13 -0.00 0.06 -0.07 -0.04 0.97 0.92 2k2yA12 VAL 4 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 2k2yA12 SER 5 H 0.00 0.06 -0.55 -0.55 8.46 7.43 2k2yA12 SER 5 HA -0.02 0.12 0.42 -0.75 4.49 4.25 2k2yA12 SER 5 HB2 0.00 0.14 0.10 -0.04 3.95 4.15 2k2yA12 SER 5 HB3 -0.01 -0.00 0.05 -0.04 3.93 3.92 2k2yA12 LYS 6 H -0.02 0.13 -0.30 -0.55 8.42 7.68 2k2yA12 LYS 6 HA -0.08 0.11 0.53 -0.75 4.32 4.12 2k2yA12 LYS 6 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 2k2yA12 LYS 6 HB3 -0.21 -0.04 0.01 -0.04 1.79 1.52 2k2yA12 LYS 6 HG2 0.04 0.03 -0.00 -0.04 1.46 1.49 2k2yA12 LYS 6 HG3 0.13 -0.08 0.01 -0.04 1.46 1.48 2k2yA12 LYS 6 HD2 0.17 -0.03 0.02 -0.04 1.69 1.81 2k2yA12 LYS 6 HD3 0.02 0.06 0.06 -0.04 1.68 1.79 2k2yA12 LYS 6 HE2 0.22 -0.04 -0.02 -0.04 2.99 3.11 2k2yA12 LYS 6 HE3 0.14 0.01 -0.00 -0.04 2.99 3.09 2k2yA12 GLY 7 H -0.15 0.13 -0.63 -0.55 8.43 7.24 2k2yA12 GLY 7 HA2 -0.14 0.14 0.24 -0.51 4.01 3.75 2k2yA12 GLY 7 HA3 -0.29 0.10 0.68 -0.51 4.01 3.99 2k2yA12 PHE 8 H -0.24 0.20 0.05 -0.55 8.34 7.81 2k2yA12 PHE 8 HA -0.02 0.02 0.51 -0.75 4.62 4.37 2k2yA12 PHE 8 HB2 -0.07 0.01 -0.03 -0.04 3.15 3.01 2k2yA12 PHE 8 HB3 -0.05 -0.05 0.09 -0.04 3.06 3.00 2k2yA12 PHE 8 HD2 -0.09 -0.06 0.05 -0.04 7.28 7.15 2k2yA12 PHE 8 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 2k2yA12 PHE 8 HZ 0.13 0.04 -0.04 -0.04 7.32 7.41 2k2yA12 GLY 9 H 0.16 0.36 0.34 -0.55 8.43 8.75 2k2yA12 GLY 9 HA2 0.04 0.22 0.54 -0.51 4.01 4.30 2k2yA12 GLY 9 HA3 0.05 0.03 0.33 -0.51 4.01 3.91 2k2yA12 CYS 10 H 0.05 0.02 0.08 -0.55 8.50 8.10 2k2yA12 CYS 10 HA -0.01 -0.13 0.48 -0.75 4.58 4.16 2k2yA12 CYS 10 HB2 0.02 -0.17 -0.09 -0.04 2.97 2.69 2k2yA12 CYS 10 HB3 0.01 0.23 0.08 -0.04 2.97 3.26 2k2yA12 LEU 11 H -0.00 -0.12 -0.09 -0.55 8.37 7.61 2k2yA12 LEU 11 HA 0.00 0.15 0.34 -0.75 4.35 4.09 2k2yA12 LEU 11 HB2 -0.01 -0.11 -0.05 -0.04 1.64 1.43 2k2yA12 LEU 11 HB3 -0.00 0.05 -0.10 -0.04 1.64 1.54 2k2yA12 LEU 11 HG 0.00 0.07 -0.05 -0.04 1.64 1.62 2k2yA12 LEU 11 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 2k2yA12 LEU 11 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 2k2yA12 PRO 12 HA -0.01 0.15 0.43 -0.51 4.44 4.50 2k2yA12 PRO 12 HB2 -0.00 0.13 0.12 -0.04 2.28 2.49 2k2yA12 PRO 12 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 2k2yA12 PRO 12 HG2 -0.00 -0.16 0.01 -0.04 2.03 1.83 2k2yA12 PRO 12 HG3 -0.00 0.14 0.04 -0.04 2.03 2.17 2k2yA12 PRO 12 HD2 -0.00 0.07 0.17 -0.04 3.68 3.88 2k2yA12 PRO 12 HD3 -0.00 0.24 0.20 -0.04 3.65 4.05 2k2yA12 GLN 13 H -0.01 0.18 0.12 -0.55 8.47 8.22 2k2yA12 GLN 13 HA -0.01 0.16 0.42 -0.75 4.36 4.18 2k2yA12 GLN 13 HB2 -0.01 0.07 0.14 -0.04 2.15 2.32 2k2yA12 GLN 13 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 2k2yA12 GLN 13 HG2 -0.01 -0.07 0.06 -0.04 2.40 2.34 2k2yA12 GLN 13 HG3 -0.00 0.04 -0.17 -0.04 2.39 2.21 2k2yA12 GLN 13 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2k2yA12 GLN 13 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.61 2k2yA12 SER 14 H -0.01 -0.06 -0.77 -0.55 8.46 7.09 2k2yA12 SER 14 HA -0.00 0.22 0.71 -0.75 4.49 4.66 2k2yA12 SER 14 HB2 -0.00 0.05 0.07 -0.04 3.95 4.02 2k2yA12 SER 14 HB3 -0.00 0.01 -0.10 -0.04 3.93 3.80 2k2yA12 ASP 15 H -0.00 0.12 -0.05 -0.55 8.40 7.92 2k2yA12 ASP 15 HA -0.00 0.19 0.72 -0.75 4.63 4.79 2k2yA12 ASP 15 HB2 -0.00 -0.04 -0.01 -0.04 2.71 2.62 2k2yA12 ASP 15 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2k2yA12 CYS 16 H -0.01 0.22 0.06 -0.55 8.50 8.22 2k2yA12 CYS 16 HA -0.01 0.10 0.61 -0.75 4.58 4.53 2k2yA12 CYS 16 HB2 -0.01 -0.08 -0.13 -0.04 2.97 2.71 2k2yA12 CYS 16 HB3 -0.02 0.04 -0.02 -0.04 2.97 2.94 2k2yA12 PRO 17 HA -0.01 0.17 0.48 -0.51 4.44 4.58 2k2yA12 PRO 17 HB2 -0.00 0.13 0.07 -0.04 2.28 2.44 2k2yA12 PRO 17 HB3 -0.00 -0.08 0.08 -0.04 2.02 1.97 2k2yA12 PRO 17 HG2 -0.00 -0.20 0.10 -0.04 2.03 1.89 2k2yA12 PRO 17 HG3 -0.00 0.13 0.08 -0.04 2.03 2.19 2k2yA12 PRO 17 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 2k2yA12 PRO 17 HD3 -0.00 0.41 0.21 -0.04 3.65 4.22 2k2yA12 GLN 18 H -0.01 0.19 0.13 -0.55 8.47 8.24 2k2yA12 GLN 18 HA -0.01 0.14 0.27 -0.75 4.36 4.00 2k2yA12 GLN 18 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.18 2k2yA12 GLN 18 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 2k2yA12 GLN 18 HG2 -0.01 0.05 0.02 -0.04 2.40 2.42 2k2yA12 GLN 18 HG3 -0.01 -0.02 0.06 -0.04 2.39 2.37 2k2yA12 GLN 18 HE21 -0.00 0.01 0.01 -0.04 6.97 6.94 2k2yA12 GLN 18 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2k2yA12 GLU 19 H -0.01 -0.06 -0.42 -0.55 8.60 7.57 2k2yA12 GLU 19 HA -0.00 0.22 0.76 -0.75 4.29 4.51 2k2yA12 GLU 19 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 2k2yA12 GLU 19 HB3 -0.00 0.05 0.02 -0.04 1.99 2.01 2k2yA12 GLU 19 HG2 -0.00 0.07 -0.05 -0.04 2.34 2.32 2k2yA12 GLU 19 HG3 -0.00 -0.10 -0.10 -0.04 2.34 2.09 2k2yA12 ALA 20 H -0.01 0.01 -0.08 -0.55 8.40 7.78 2k2yA12 ALA 20 HA -0.01 0.09 0.53 -0.75 4.34 4.20 2k2yA12 ALA 20 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2k2yA12 ARG 21 H -0.02 0.19 -0.19 -0.55 8.46 7.88 2k2yA12 ARG 21 HA -0.07 0.02 0.64 -0.75 4.34 4.17 2k2yA12 ARG 21 HB2 -0.04 0.04 0.11 -0.04 1.90 1.96 2k2yA12 ARG 21 HB3 -0.03 0.01 0.00 -0.04 1.80 1.74 2k2yA12 ARG 21 HG2 -0.02 -0.06 -0.20 -0.04 1.67 1.35 2k2yA12 ARG 21 HG3 -0.02 0.03 -0.28 -0.04 1.67 1.35 2k2yA12 ARG 21 HD2 -0.02 0.02 -0.05 -0.04 3.22 3.13 2k2yA12 ARG 21 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.05 2k2yA12 LEU 22 H -0.11 0.27 0.26 -0.55 8.37 8.24 2k2yA12 LEU 22 HA -0.03 0.18 0.73 -0.75 4.35 4.48 2k2yA12 LEU 22 HB2 -0.26 0.13 0.14 -0.04 1.64 1.60 2k2yA12 LEU 22 HB3 -0.05 -0.13 0.13 -0.04 1.64 1.55 2k2yA12 LEU 22 HG -0.33 -0.07 -0.08 -0.04 1.64 1.12 2k2yA12 LEU 22 HD13 -1.31 -0.03 -0.07 -0.04 0.93 -0.53 2k2yA12 LEU 22 HD23 -0.11 0.04 -0.03 -0.04 0.89 0.75 2k2yA12 SER 23 H 0.11 0.13 0.16 -0.55 8.46 8.31 2k2yA12 SER 23 HA 0.03 0.17 0.63 -0.75 4.49 4.57 2k2yA12 SER 23 HB2 0.02 0.03 0.10 -0.04 3.95 4.06 2k2yA12 SER 23 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 2k2yA12 TYR 24 H 0.19 0.04 -0.21 -0.55 8.29 7.76 2k2yA12 TYR 24 HA -0.03 0.21 0.61 -0.75 4.56 4.60 2k2yA12 TYR 24 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 2k2yA12 TYR 24 HB3 -0.02 0.07 -0.24 -0.04 2.98 2.75 2k2yA12 TYR 24 HD2 -0.03 -0.08 -0.01 -0.04 7.15 6.99 2k2yA12 TYR 24 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 2k2yA12 GLY 25 H 0.01 0.34 0.17 -0.55 8.43 8.40 2k2yA12 GLY 25 HA2 -0.32 0.05 0.27 -0.51 4.01 3.50 2k2yA12 GLY 25 HA3 -0.21 0.01 0.67 -0.51 4.01 3.97 2k2yA12 GLY 26 H -0.06 -0.04 0.17 -0.55 8.43 7.96 2k2yA12 GLY 26 HA2 -0.00 0.31 0.71 -0.51 4.01 4.51 2k2yA12 GLY 26 HA3 -0.00 -0.04 0.25 -0.51 4.01 3.71 2k2yA12 CYS 27 H -0.04 -0.04 0.04 -0.55 8.50 7.91 2k2yA12 CYS 27 HA -0.01 0.10 0.52 -0.75 4.58 4.43 2k2yA12 CYS 27 HB2 -0.03 -0.02 -0.27 -0.04 2.97 2.60 2k2yA12 CYS 27 HB3 -0.02 -0.01 0.12 -0.04 2.97 3.02 2k2yA12 SER 28 H -0.01 0.12 0.15 -0.55 8.46 8.18 2k2yA12 SER 28 HA -0.01 0.23 0.60 -0.75 4.49 4.56 2k2yA12 SER 28 HB2 -0.00 0.02 0.07 -0.04 3.95 3.99 2k2yA12 SER 28 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 2k2yA12 THR 29 H -0.01 -0.13 -0.14 -0.55 8.28 7.45 2k2yA12 THR 29 HA -0.01 0.20 0.64 -0.75 4.39 4.46 2k2yA12 THR 29 HB -0.01 0.12 -0.09 -0.04 4.32 4.30 2k2yA12 THR 29 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 2k2yA12 VAL 30 H -0.02 0.18 0.14 -0.55 8.24 7.99 2k2yA12 VAL 30 HA -0.03 0.13 0.51 -0.75 4.13 3.98 2k2yA12 VAL 30 HB -0.02 0.17 -0.06 -0.04 2.12 2.16 2k2yA12 VAL 30 HG13 -0.02 0.03 -0.27 -0.04 0.97 0.67 2k2yA12 VAL 30 HG23 -0.03 0.02 -0.23 -0.04 0.95 0.67 2k2yA12 CYS 31 H -0.08 0.32 0.17 -0.55 8.50 8.36 2k2yA12 CYS 31 HA -0.06 0.10 0.88 -0.75 4.58 4.74 2k2yA12 CYS 31 HB2 -0.11 -0.17 0.10 -0.04 2.97 2.75 2k2yA12 CYS 31 HB3 -0.23 0.23 0.15 -0.04 2.97 3.09 2k2yA12 CYS 32 H -0.06 -0.01 0.23 -0.55 8.50 8.11 2k2yA12 CYS 32 HA -0.09 0.26 0.83 -0.75 4.58 4.82 2k2yA12 CYS 32 HB2 -0.03 0.03 -0.23 -0.04 2.97 2.70 2k2yA12 CYS 32 HB3 -0.01 -0.07 -0.02 -0.04 2.97 2.83 2k2yA12 ASP 33 H -0.08 0.61 0.24 -0.55 8.40 8.61 2k2yA12 ASP 33 HA 0.22 -0.02 0.86 -0.75 4.63 4.94 2k2yA12 ASP 33 HB2 -0.23 0.01 0.07 -0.04 2.71 2.53 2k2yA12 ASP 33 HB3 -0.04 0.23 0.17 -0.04 2.70 3.02 2k2yA12 LEU 34 H 0.16 0.18 0.23 -0.55 8.37 8.40 2k2yA12 LEU 34 HA 0.04 0.19 0.76 -0.75 4.35 4.59 2k2yA12 LEU 34 HB2 0.05 0.10 0.06 -0.04 1.64 1.81 2k2yA12 LEU 34 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 2k2yA12 LEU 34 HG 0.06 -0.10 -0.05 -0.04 1.64 1.52 2k2yA12 LEU 34 HD13 0.03 0.04 -0.01 -0.04 0.93 0.95 2k2yA12 LEU 34 HD23 0.02 0.04 -0.19 -0.04 0.89 0.72 2k2yA12 SER 35 H 0.11 0.07 0.02 -0.55 8.46 8.11 2k2yA12 SER 35 HA 0.04 0.14 0.40 -0.75 4.49 4.32 2k2yA12 SER 35 HB2 0.10 -0.01 0.02 -0.04 3.95 4.02 2k2yA12 SER 35 HB3 0.05 0.09 0.01 -0.04 3.93 4.05 2k2yA12 LYS 36 H 0.05 0.07 -0.32 -0.55 8.42 7.67 2k2yA12 LYS 36 HA 0.03 0.11 0.37 -0.75 4.32 4.07 2k2yA12 LYS 36 HB2 0.03 0.03 0.01 -0.04 1.87 1.89 2k2yA12 LYS 36 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 2k2yA12 LYS 36 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 2k2yA12 LYS 36 HG3 0.05 -0.11 -0.02 -0.04 1.46 1.33 2k2yA12 LYS 36 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2k2yA12 LYS 36 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2k2yA12 LYS 36 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 2k2yA12 LYS 36 HE3 0.01 0.13 0.02 -0.04 2.99 3.11 2k2yA12 LEU 37 H 0.03 0.14 -0.33 -0.55 8.37 7.66 2k2yA12 LEU 37 HA 0.01 0.09 0.45 -0.75 4.35 4.15 2k2yA12 LEU 37 HB2 0.02 0.12 0.16 -0.04 1.64 1.90 2k2yA12 LEU 37 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 2k2yA12 LEU 37 HG 0.02 -0.08 0.09 -0.04 1.64 1.63 2k2yA12 LEU 37 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 2k2yA12 LEU 37 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 2k2yA12 THR 38 H 0.02 0.26 -0.07 -0.55 8.28 7.94 2k2yA12 THR 38 HA 0.01 0.09 0.51 -0.75 4.39 4.25 2k2yA12 THR 38 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 2k2yA12 THR 38 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 2k2yA12 GLY 39 H 0.02 0.04 -0.88 -0.55 8.43 7.06 2k2yA12 GLY 39 HA2 0.01 0.06 0.35 -0.51 4.01 3.93 2k2yA12 GLY 39 HA3 0.02 0.02 0.13 -0.51 4.01 3.67