============================================================================= 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 25.539 18.716 27.866 -99.200 -91.000 TYR 24 0.840 21.266 13.828 27.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2yA16 ASN 1 HA 0.02 -0.06 0.22 -0.75 4.76 4.18 2k2yA16 ASN 1 HB2 0.02 0.05 0.06 -0.04 2.88 2.96 2k2yA16 ASN 1 HB3 0.02 -0.18 -0.07 -0.04 2.79 2.53 2k2yA16 ASN 1 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 2k2yA16 ASN 1 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2k2yA16 GLU 2 H 0.02 0.26 0.11 -0.55 8.60 8.44 2k2yA16 GLU 2 HA 0.01 0.15 0.41 -0.75 4.29 4.11 2k2yA16 GLU 2 HB2 0.01 0.05 0.15 -0.04 2.09 2.26 2k2yA16 GLU 2 HB3 0.01 0.03 0.20 -0.04 1.99 2.19 2k2yA16 GLU 2 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.23 2k2yA16 GLU 2 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 2k2yA16 CYS 3 H 0.03 0.17 -0.20 -0.55 8.50 7.95 2k2yA16 CYS 3 HA 0.08 0.17 0.31 -0.75 4.58 4.39 2k2yA16 CYS 3 HB2 0.05 -0.21 -0.23 -0.04 2.97 2.54 2k2yA16 CYS 3 HB3 0.06 0.12 -0.11 -0.04 2.97 3.00 2k2yA16 VAL 4 H 0.05 0.06 -0.51 -0.55 8.24 7.28 2k2yA16 VAL 4 HA 0.09 0.04 0.41 -0.75 4.13 3.92 2k2yA16 VAL 4 HB 0.03 0.18 -0.06 -0.04 2.12 2.23 2k2yA16 VAL 4 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 2k2yA16 VAL 4 HG23 0.04 -0.05 -0.19 -0.04 0.95 0.71 2k2yA16 SER 5 H 0.04 0.28 -0.34 -0.55 8.46 7.88 2k2yA16 SER 5 HA 0.01 0.07 0.38 -0.75 4.49 4.19 2k2yA16 SER 5 HB2 0.01 0.15 0.13 -0.04 3.95 4.20 2k2yA16 SER 5 HB3 0.00 -0.04 0.10 -0.04 3.93 3.94 2k2yA16 LYS 6 H 0.08 0.13 -0.67 -0.55 8.42 7.41 2k2yA16 LYS 6 HA 0.02 0.09 0.52 -0.75 4.32 4.20 2k2yA16 LYS 6 HB2 0.33 0.13 0.05 -0.04 1.87 2.34 2k2yA16 LYS 6 HB3 0.29 -0.05 0.09 -0.04 1.79 2.08 2k2yA16 LYS 6 HG2 0.02 0.16 0.04 -0.04 1.46 1.63 2k2yA16 LYS 6 HG3 0.03 -0.05 -0.00 -0.04 1.46 1.39 2k2yA16 LYS 6 HD2 -0.10 0.03 0.00 -0.04 1.69 1.58 2k2yA16 LYS 6 HD3 -0.17 0.01 -0.04 -0.04 1.68 1.44 2k2yA16 LYS 6 HE2 -1.12 -0.03 -0.03 -0.04 2.99 1.77 2k2yA16 LYS 6 HE3 -0.41 -0.01 0.02 -0.04 2.99 2.55 2k2yA16 GLY 7 H 0.04 0.37 -0.54 -0.55 8.43 7.75 2k2yA16 GLY 7 HA2 -0.07 0.06 0.23 -0.51 4.01 3.72 2k2yA16 GLY 7 HA3 -0.19 0.10 0.58 -0.51 4.01 4.00 2k2yA16 PHE 8 H 0.21 0.09 -0.23 -0.55 8.34 7.87 2k2yA16 PHE 8 HA 0.03 0.07 0.74 -0.75 4.62 4.70 2k2yA16 PHE 8 HB2 0.06 0.11 0.18 -0.04 3.15 3.45 2k2yA16 PHE 8 HB3 0.03 -0.14 0.15 -0.04 3.06 3.06 2k2yA16 PHE 8 HD2 0.07 -0.19 0.01 -0.04 7.28 7.13 2k2yA16 PHE 8 HE2 0.12 0.02 0.00 -0.04 7.38 7.48 2k2yA16 PHE 8 HZ 0.09 0.03 -0.00 -0.04 7.32 7.39 2k2yA16 GLY 9 H 0.26 0.25 0.13 -0.55 8.43 8.52 2k2yA16 GLY 9 HA2 0.08 0.07 0.38 -0.51 4.01 4.03 2k2yA16 GLY 9 HA3 0.09 0.09 0.31 -0.51 4.01 3.99 2k2yA16 CYS 10 H 0.05 0.34 0.16 -0.55 8.50 8.50 2k2yA16 CYS 10 HA 0.03 0.02 0.64 -0.75 4.58 4.51 2k2yA16 CYS 10 HB2 0.03 -0.04 -0.19 -0.04 2.97 2.74 2k2yA16 CYS 10 HB3 0.02 0.04 0.01 -0.04 2.97 3.01 2k2yA16 LEU 11 H 0.01 0.18 0.24 -0.55 8.37 8.25 2k2yA16 LEU 11 HA 0.01 0.20 0.80 -0.75 4.35 4.60 2k2yA16 LEU 11 HB2 0.00 -0.13 -0.05 -0.04 1.64 1.42 2k2yA16 LEU 11 HB3 0.00 0.06 -0.19 -0.04 1.64 1.47 2k2yA16 LEU 11 HG 0.01 0.02 -0.03 -0.04 1.64 1.59 2k2yA16 LEU 11 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 2k2yA16 LEU 11 HD23 0.00 0.03 -0.11 -0.04 0.89 0.78 2k2yA16 PRO 12 HA 0.00 0.14 0.50 -0.51 4.44 4.58 2k2yA16 PRO 12 HB2 0.00 0.12 0.09 -0.04 2.28 2.45 2k2yA16 PRO 12 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 2k2yA16 PRO 12 HG2 0.00 -0.14 -0.03 -0.04 2.03 1.82 2k2yA16 PRO 12 HG3 0.00 0.14 0.03 -0.04 2.03 2.16 2k2yA16 PRO 12 HD2 0.00 0.14 0.15 -0.04 3.68 3.93 2k2yA16 PRO 12 HD3 0.01 0.22 0.17 -0.04 3.65 4.00 2k2yA16 GLN 13 H 0.00 0.19 0.14 -0.55 8.47 8.26 2k2yA16 GLN 13 HA -0.00 0.13 0.33 -0.75 4.36 4.06 2k2yA16 GLN 13 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2k2yA16 GLN 13 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 2k2yA16 GLN 13 HG2 -0.00 0.04 0.02 -0.04 2.40 2.43 2k2yA16 GLN 13 HG3 0.00 -0.08 0.07 -0.04 2.39 2.34 2k2yA16 GLN 13 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 2k2yA16 GLN 13 HE22 0.00 -0.05 0.02 -0.04 7.69 7.63 2k2yA16 SER 14 H -0.00 -0.02 -0.62 -0.55 8.46 7.27 2k2yA16 SER 14 HA -0.00 0.21 0.70 -0.75 4.49 4.64 2k2yA16 SER 14 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 2k2yA16 SER 14 HB3 -0.00 0.05 0.10 -0.04 3.93 4.03 2k2yA16 ASP 15 H -0.00 0.21 -0.11 -0.55 8.40 7.95 2k2yA16 ASP 15 HA -0.00 0.19 0.64 -0.75 4.63 4.70 2k2yA16 ASP 15 HB2 0.00 -0.02 -0.16 -0.04 2.71 2.48 2k2yA16 ASP 15 HB3 0.00 -0.01 0.02 -0.04 2.70 2.67 2k2yA16 CYS 16 H -0.01 0.08 -0.15 -0.55 8.50 7.88 2k2yA16 CYS 16 HA -0.01 0.20 0.75 -0.75 4.58 4.76 2k2yA16 CYS 16 HB2 -0.01 -0.05 -0.22 -0.04 2.97 2.65 2k2yA16 CYS 16 HB3 -0.01 0.03 -0.03 -0.04 2.97 2.92 2k2yA16 PRO 17 HA -0.01 0.14 0.48 -0.51 4.44 4.54 2k2yA16 PRO 17 HB2 -0.01 0.10 0.02 -0.04 2.28 2.35 2k2yA16 PRO 17 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2k2yA16 PRO 17 HG2 -0.02 -0.16 -0.00 -0.04 2.03 1.80 2k2yA16 PRO 17 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.08 2k2yA16 PRO 17 HD2 -0.01 0.17 0.06 -0.04 3.68 3.85 2k2yA16 PRO 17 HD3 -0.01 0.15 -0.39 -0.04 3.65 3.35 2k2yA16 GLN 18 H -0.02 0.17 0.13 -0.55 8.47 8.21 2k2yA16 GLN 18 HA -0.03 0.12 0.26 -0.75 4.36 3.96 2k2yA16 GLN 18 HB2 -0.02 -0.03 0.10 -0.04 2.15 2.16 2k2yA16 GLN 18 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 2k2yA16 GLN 18 HG2 -0.02 0.05 0.05 -0.04 2.40 2.44 2k2yA16 GLN 18 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.39 2k2yA16 GLN 18 HE21 -0.01 0.02 0.02 -0.04 6.97 6.95 2k2yA16 GLN 18 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 2k2yA16 GLU 19 H -0.02 -0.01 -0.30 -0.55 8.60 7.72 2k2yA16 GLU 19 HA -0.03 0.12 0.45 -0.75 4.29 4.08 2k2yA16 GLU 19 HB2 -0.02 -0.06 0.02 -0.04 2.09 1.99 2k2yA16 GLU 19 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.95 2k2yA16 GLU 19 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 2k2yA16 GLU 19 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 2k2yA16 ALA 20 H -0.03 0.12 -0.21 -0.55 8.40 7.73 2k2yA16 ALA 20 HA -0.04 0.07 0.43 -0.75 4.34 4.04 2k2yA16 ALA 20 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2k2yA16 ARG 21 H -0.06 0.16 -0.46 -0.55 8.46 7.54 2k2yA16 ARG 21 HA -0.09 0.08 0.60 -0.75 4.34 4.17 2k2yA16 ARG 21 HB2 -0.07 0.12 0.05 -0.04 1.90 1.96 2k2yA16 ARG 21 HB3 -0.08 0.05 0.06 -0.04 1.80 1.79 2k2yA16 ARG 21 HG2 -0.05 -0.03 -0.09 -0.04 1.67 1.46 2k2yA16 ARG 21 HG3 -0.04 0.05 -0.17 -0.04 1.67 1.47 2k2yA16 ARG 21 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 2k2yA16 ARG 21 HD3 -0.03 -0.04 -0.10 -0.04 3.22 3.02 2k2yA16 LEU 22 H -0.19 0.20 0.24 -0.55 8.37 8.07 2k2yA16 LEU 22 HA -0.35 0.10 0.60 -0.75 4.35 3.95 2k2yA16 LEU 22 HB2 -0.32 0.17 0.14 -0.04 1.64 1.59 2k2yA16 LEU 22 HB3 -0.92 -0.12 0.15 -0.04 1.64 0.71 2k2yA16 LEU 22 HG -0.45 -0.04 0.00 -0.04 1.64 1.12 2k2yA16 LEU 22 HD13 -0.67 -0.02 -0.12 -0.04 0.93 0.08 2k2yA16 LEU 22 HD23 -0.82 0.01 0.05 -0.04 0.89 0.09 2k2yA16 SER 23 H -0.65 0.10 0.17 -0.55 8.46 7.53 2k2yA16 SER 23 HA -0.18 0.13 0.46 -0.75 4.49 4.15 2k2yA16 SER 23 HB2 -0.22 0.01 0.14 -0.04 3.95 3.84 2k2yA16 SER 23 HB3 -0.40 -0.02 0.07 -0.04 3.93 3.54 2k2yA16 TYR 24 H -0.68 0.04 -0.41 -0.55 8.29 6.69 2k2yA16 TYR 24 HA -0.02 0.13 0.65 -0.75 4.56 4.57 2k2yA16 TYR 24 HB2 -0.01 0.08 0.04 -0.04 3.06 3.12 2k2yA16 TYR 24 HB3 -0.01 0.08 -0.08 -0.04 2.98 2.93 2k2yA16 TYR 24 HD2 -0.03 0.05 -0.20 -0.04 7.15 6.93 2k2yA16 TYR 24 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 2k2yA16 GLY 25 H 0.13 0.16 0.10 -0.55 8.43 8.27 2k2yA16 GLY 25 HA2 0.06 0.12 0.75 -0.51 4.01 4.42 2k2yA16 GLY 25 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 2k2yA16 GLY 26 H 0.03 0.04 0.13 -0.55 8.43 8.09 2k2yA16 GLY 26 HA2 0.02 0.13 0.26 -0.51 4.01 3.91 2k2yA16 GLY 26 HA3 0.03 0.09 0.56 -0.51 4.01 4.19 2k2yA16 CYS 27 H 0.03 -0.06 0.05 -0.55 8.50 7.97 2k2yA16 CYS 27 HA 0.02 0.09 0.49 -0.75 4.58 4.42 2k2yA16 CYS 27 HB2 0.01 -0.06 -0.28 -0.04 2.97 2.60 2k2yA16 CYS 27 HB3 0.01 -0.13 0.13 -0.04 2.97 2.93 2k2yA16 SER 28 H 0.01 0.12 0.16 -0.55 8.46 8.21 2k2yA16 SER 28 HA 0.01 0.15 0.49 -0.75 4.49 4.39 2k2yA16 SER 28 HB2 0.01 0.02 0.15 -0.04 3.95 4.09 2k2yA16 SER 28 HB3 0.01 -0.04 0.12 -0.04 3.93 3.97 2k2yA16 THR 29 H 0.01 -0.14 -0.12 -0.55 8.28 7.48 2k2yA16 THR 29 HA 0.00 0.17 0.30 -0.75 4.39 4.12 2k2yA16 THR 29 HB 0.00 0.17 0.06 -0.04 4.32 4.51 2k2yA16 THR 29 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.11 2k2yA16 VAL 30 H 0.00 0.07 0.16 -0.55 8.24 7.92 2k2yA16 VAL 30 HA -0.01 0.18 0.83 -0.75 4.13 4.38 2k2yA16 VAL 30 HB -0.01 0.09 -0.05 -0.04 2.12 2.11 2k2yA16 VAL 30 HG13 -0.01 0.03 -0.20 -0.04 0.97 0.75 2k2yA16 VAL 30 HG23 -0.00 -0.00 -0.20 -0.04 0.95 0.70 2k2yA16 CYS 31 H -0.02 0.31 0.18 -0.55 8.50 8.43 2k2yA16 CYS 31 HA -0.00 0.04 0.94 -0.75 4.58 4.80 2k2yA16 CYS 31 HB2 0.01 -0.25 -0.02 -0.04 2.97 2.67 2k2yA16 CYS 31 HB3 -0.01 0.13 0.15 -0.04 2.97 3.20 2k2yA16 CYS 32 H -0.02 0.17 0.13 -0.55 8.50 8.23 2k2yA16 CYS 32 HA -0.10 0.20 0.77 -0.75 4.58 4.70 2k2yA16 CYS 32 HB2 -0.02 -0.09 -0.07 -0.04 2.97 2.76 2k2yA16 CYS 32 HB3 -0.03 0.14 -0.06 -0.04 2.97 2.98 2k2yA16 ASP 33 H -0.13 0.49 0.19 -0.55 8.40 8.40 2k2yA16 ASP 33 HA -0.12 0.01 0.41 -0.75 4.63 4.17 2k2yA16 ASP 33 HB2 0.02 -0.09 0.12 -0.04 2.71 2.72 2k2yA16 ASP 33 HB3 -0.33 0.10 0.11 -0.04 2.70 2.55 2k2yA16 LEU 34 H 0.40 0.14 0.18 -0.55 8.37 8.53 2k2yA16 LEU 34 HA 0.08 0.20 0.76 -0.75 4.35 4.64 2k2yA16 LEU 34 HB2 0.11 0.11 0.03 -0.04 1.64 1.85 2k2yA16 LEU 34 HB3 0.07 0.02 0.12 -0.04 1.64 1.80 2k2yA16 LEU 34 HG 0.15 -0.12 -0.37 -0.04 1.64 1.26 2k2yA16 LEU 34 HD13 0.05 0.04 -0.02 -0.04 0.93 0.96 2k2yA16 LEU 34 HD23 0.06 0.02 -0.29 -0.04 0.89 0.64 2k2yA16 SER 35 H 0.28 0.05 0.01 -0.55 8.46 8.26 2k2yA16 SER 35 HA 0.06 0.14 0.38 -0.75 4.49 4.32 2k2yA16 SER 35 HB2 0.20 0.03 0.10 -0.04 3.95 4.25 2k2yA16 SER 35 HB3 0.19 0.01 0.03 -0.04 3.93 4.12 2k2yA16 LYS 36 H 0.07 0.08 -0.34 -0.55 8.42 7.68 2k2yA16 LYS 36 HA 0.03 0.08 0.38 -0.75 4.32 4.06 2k2yA16 LYS 36 HB2 0.02 0.05 0.00 -0.04 1.87 1.90 2k2yA16 LYS 36 HB3 0.02 -0.01 0.02 -0.04 1.79 1.79 2k2yA16 LYS 36 HG2 0.04 -0.06 -0.13 -0.04 1.46 1.26 2k2yA16 LYS 36 HG3 0.02 0.05 -0.17 -0.04 1.46 1.32 2k2yA16 LYS 36 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2k2yA16 LYS 36 HD3 0.00 0.08 0.00 -0.04 1.68 1.72 2k2yA16 LYS 36 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2k2yA16 LYS 36 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2k2yA16 LEU 37 H 0.04 0.18 -0.40 -0.55 8.37 7.64 2k2yA16 LEU 37 HA 0.02 0.08 0.40 -0.75 4.35 4.09 2k2yA16 LEU 37 HB2 0.03 0.13 0.13 -0.04 1.64 1.88 2k2yA16 LEU 37 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 2k2yA16 LEU 37 HG 0.03 -0.07 0.05 -0.04 1.64 1.61 2k2yA16 LEU 37 HD13 0.03 0.00 0.04 -0.04 0.93 0.95 2k2yA16 LEU 37 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 2k2yA16 THR 38 H 0.03 0.20 -0.10 -0.55 8.28 7.85 2k2yA16 THR 38 HA 0.01 0.09 0.50 -0.75 4.39 4.23 2k2yA16 THR 38 HB 0.00 0.00 0.07 -0.04 4.32 4.35 2k2yA16 THR 38 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 2k2yA16 GLY 39 H 0.02 0.20 -0.44 -0.55 8.43 7.66 2k2yA16 GLY 39 HA2 0.02 0.03 0.12 -0.51 4.01 3.67 2k2yA16 GLY 39 HA3 0.01 0.07 0.06 -0.51 4.01 3.64