============================================================================= 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 25.739 19.260 28.075 -99.200 -91.000 TYR 24 0.840 21.426 14.335 27.604 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2yA15 ASN 1 HA 0.01 0.01 0.28 -0.75 4.76 4.30 2k2yA15 ASN 1 HB2 0.02 -0.10 0.07 -0.04 2.88 2.83 2k2yA15 ASN 1 HB3 0.02 0.06 0.06 -0.04 2.79 2.89 2k2yA15 ASN 1 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2k2yA15 ASN 1 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 2k2yA15 GLU 2 H -0.00 0.23 0.16 -0.55 8.60 8.44 2k2yA15 GLU 2 HA -0.03 0.12 0.40 -0.75 4.29 4.03 2k2yA15 GLU 2 HB2 -0.05 0.08 0.12 -0.04 2.09 2.19 2k2yA15 GLU 2 HB3 -0.04 -0.10 0.13 -0.04 1.99 1.93 2k2yA15 GLU 2 HG2 -0.20 -0.03 -0.21 -0.04 2.34 1.85 2k2yA15 GLU 2 HG3 -0.12 0.04 0.02 -0.04 2.34 2.24 2k2yA15 CYS 3 H 0.04 0.20 -0.13 -0.55 8.50 8.06 2k2yA15 CYS 3 HA 0.22 0.04 0.25 -0.75 4.58 4.34 2k2yA15 CYS 3 HB2 0.09 -0.29 -0.10 -0.04 2.97 2.63 2k2yA15 CYS 3 HB3 0.08 0.09 -0.19 -0.04 2.97 2.91 2k2yA15 VAL 4 H 0.06 0.09 -0.35 -0.55 8.24 7.48 2k2yA15 VAL 4 HA 0.05 0.29 0.35 -0.75 4.13 4.07 2k2yA15 VAL 4 HB 0.02 0.12 0.03 -0.04 2.12 2.25 2k2yA15 VAL 4 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 2k2yA15 VAL 4 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.87 2k2yA15 SER 5 H 0.02 0.46 -0.15 -0.55 8.46 8.24 2k2yA15 SER 5 HA -0.01 0.04 0.40 -0.75 4.49 4.16 2k2yA15 SER 5 HB2 -0.01 0.09 0.10 -0.04 3.95 4.09 2k2yA15 SER 5 HB3 -0.01 0.01 0.13 -0.04 3.93 4.01 2k2yA15 LYS 6 H 0.02 0.47 -0.18 -0.55 8.42 8.17 2k2yA15 LYS 6 HA -0.06 0.05 0.52 -0.75 4.32 4.08 2k2yA15 LYS 6 HB2 0.24 0.09 0.09 -0.04 1.87 2.25 2k2yA15 LYS 6 HB3 0.05 -0.07 0.08 -0.04 1.79 1.81 2k2yA15 LYS 6 HG2 -0.01 0.10 0.03 -0.04 1.46 1.54 2k2yA15 LYS 6 HG3 0.05 -0.12 -0.04 -0.04 1.46 1.31 2k2yA15 LYS 6 HD2 0.10 -0.03 0.03 -0.04 1.69 1.76 2k2yA15 LYS 6 HD3 -0.01 0.05 0.01 -0.04 1.68 1.68 2k2yA15 LYS 6 HE2 -0.19 -0.05 -0.03 -0.04 2.99 2.67 2k2yA15 LYS 6 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.91 2k2yA15 GLY 7 H -0.07 0.31 -0.62 -0.55 8.43 7.51 2k2yA15 GLY 7 HA2 -0.09 0.10 0.30 -0.51 4.01 3.81 2k2yA15 GLY 7 HA3 -0.22 0.05 0.58 -0.51 4.01 3.91 2k2yA15 PHE 8 H -0.06 0.23 -0.08 -0.55 8.34 7.87 2k2yA15 PHE 8 HA 0.03 -0.06 0.61 -0.75 4.62 4.44 2k2yA15 PHE 8 HB2 0.06 0.12 0.03 -0.04 3.15 3.33 2k2yA15 PHE 8 HB3 0.04 -0.01 0.10 -0.04 3.06 3.16 2k2yA15 PHE 8 HD2 0.09 -0.14 0.07 -0.04 7.28 7.25 2k2yA15 PHE 8 HE2 0.13 -0.02 0.01 -0.04 7.38 7.45 2k2yA15 PHE 8 HZ 0.07 0.02 0.00 -0.04 7.32 7.37 2k2yA15 GLY 9 H 0.22 0.08 0.19 -0.55 8.43 8.37 2k2yA15 GLY 9 HA2 0.07 0.15 0.51 -0.51 4.01 4.23 2k2yA15 GLY 9 HA3 0.08 -0.00 0.29 -0.51 4.01 3.86 2k2yA15 CYS 10 H 0.04 0.16 0.00 -0.55 8.50 8.15 2k2yA15 CYS 10 HA 0.04 0.15 0.75 -0.75 4.58 4.77 2k2yA15 CYS 10 HB2 0.04 0.01 -0.20 -0.04 2.97 2.79 2k2yA15 CYS 10 HB3 0.03 0.00 0.15 -0.04 2.97 3.11 2k2yA15 LEU 11 H 0.03 0.08 -0.08 -0.55 8.37 7.85 2k2yA15 LEU 11 HA 0.02 0.05 0.36 -0.75 4.35 4.02 2k2yA15 LEU 11 HB2 0.01 -0.02 -0.12 -0.04 1.64 1.47 2k2yA15 LEU 11 HB3 0.01 0.02 -0.16 -0.04 1.64 1.47 2k2yA15 LEU 11 HG 0.02 -0.12 -0.01 -0.04 1.64 1.49 2k2yA15 LEU 11 HD13 0.01 0.04 -0.05 -0.04 0.93 0.90 2k2yA15 LEU 11 HD23 0.01 -0.00 0.01 -0.04 0.89 0.88 2k2yA15 PRO 12 HA 0.01 0.17 0.50 -0.51 4.44 4.60 2k2yA15 PRO 12 HB2 0.01 0.12 0.13 -0.04 2.28 2.50 2k2yA15 PRO 12 HB3 0.00 -0.09 0.08 -0.04 2.02 1.98 2k2yA15 PRO 12 HG2 0.01 -0.10 -0.00 -0.04 2.03 1.89 2k2yA15 PRO 12 HG3 0.01 0.12 0.06 -0.04 2.03 2.17 2k2yA15 PRO 12 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2k2yA15 PRO 12 HD3 0.01 0.20 0.19 -0.04 3.65 4.00 2k2yA15 GLN 13 H 0.00 0.18 0.14 -0.55 8.47 8.25 2k2yA15 GLN 13 HA 0.00 0.18 0.31 -0.75 4.36 4.10 2k2yA15 GLN 13 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 2k2yA15 GLN 13 HB3 -0.00 0.06 0.06 -0.04 2.02 2.10 2k2yA15 GLN 13 HG2 0.00 0.07 -0.00 -0.04 2.40 2.42 2k2yA15 GLN 13 HG3 0.00 -0.06 0.07 -0.04 2.39 2.37 2k2yA15 GLN 13 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2k2yA15 GLN 13 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2k2yA15 SER 14 H 0.00 0.00 -0.39 -0.55 8.46 7.53 2k2yA15 SER 14 HA -0.00 0.15 0.46 -0.75 4.49 4.34 2k2yA15 SER 14 HB2 0.00 0.05 0.05 -0.04 3.95 4.01 2k2yA15 SER 14 HB3 0.00 -0.00 0.02 -0.04 3.93 3.90 2k2yA15 ASP 15 H 0.00 0.30 -0.35 -0.55 8.40 7.80 2k2yA15 ASP 15 HA 0.00 0.17 0.72 -0.75 4.63 4.78 2k2yA15 ASP 15 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.58 2k2yA15 ASP 15 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 2k2yA15 CYS 16 H -0.00 0.17 -0.30 -0.55 8.50 7.82 2k2yA15 CYS 16 HA -0.01 0.14 0.72 -0.75 4.58 4.67 2k2yA15 CYS 16 HB2 0.00 -0.07 -0.27 -0.04 2.97 2.59 2k2yA15 CYS 16 HB3 -0.00 0.03 -0.10 -0.04 2.97 2.86 2k2yA15 PRO 17 HA -0.01 0.18 0.49 -0.51 4.44 4.58 2k2yA15 PRO 17 HB2 -0.01 0.12 0.04 -0.04 2.28 2.39 2k2yA15 PRO 17 HB3 -0.01 -0.12 0.06 -0.04 2.02 1.91 2k2yA15 PRO 17 HG2 -0.01 -0.21 0.00 -0.04 2.03 1.76 2k2yA15 PRO 17 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.08 2k2yA15 PRO 17 HD2 -0.01 0.16 0.10 -0.04 3.68 3.89 2k2yA15 PRO 17 HD3 -0.01 0.17 -0.42 -0.04 3.65 3.35 2k2yA15 GLN 18 H -0.01 0.17 0.14 -0.55 8.47 8.22 2k2yA15 GLN 18 HA -0.02 0.13 0.36 -0.75 4.36 4.08 2k2yA15 GLN 18 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 2k2yA15 GLN 18 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2k2yA15 GLN 18 HG2 -0.01 0.03 0.05 -0.04 2.40 2.43 2k2yA15 GLN 18 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 2k2yA15 GLN 18 HE21 -0.01 0.01 0.03 -0.04 6.97 6.97 2k2yA15 GLN 18 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 2k2yA15 GLU 19 H -0.02 -0.00 -0.28 -0.55 8.60 7.75 2k2yA15 GLU 19 HA -0.03 0.13 0.46 -0.75 4.29 4.10 2k2yA15 GLU 19 HB2 -0.02 -0.04 0.02 -0.04 2.09 2.01 2k2yA15 GLU 19 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 2k2yA15 GLU 19 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.33 2k2yA15 GLU 19 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.21 2k2yA15 ALA 20 H -0.03 0.10 -0.25 -0.55 8.40 7.68 2k2yA15 ALA 20 HA -0.04 0.07 0.37 -0.75 4.34 3.98 2k2yA15 ALA 20 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 2k2yA15 ARG 21 H -0.05 0.15 -0.53 -0.55 8.46 7.47 2k2yA15 ARG 21 HA -0.08 0.08 0.54 -0.75 4.34 4.13 2k2yA15 ARG 21 HB2 -0.06 0.08 0.03 -0.04 1.90 1.91 2k2yA15 ARG 21 HB3 -0.06 0.04 0.05 -0.04 1.80 1.79 2k2yA15 ARG 21 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.48 2k2yA15 ARG 21 HG3 -0.03 0.04 0.01 -0.04 1.67 1.64 2k2yA15 ARG 21 HD2 -0.03 0.03 0.04 -0.04 3.22 3.22 2k2yA15 ARG 21 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2k2yA15 LEU 22 H -0.15 0.30 0.30 -0.55 8.37 8.27 2k2yA15 LEU 22 HA -0.31 0.11 0.62 -0.75 4.35 4.01 2k2yA15 LEU 22 HB2 -0.24 0.16 0.16 -0.04 1.64 1.67 2k2yA15 LEU 22 HB3 -0.70 -0.18 0.15 -0.04 1.64 0.87 2k2yA15 LEU 22 HG -0.44 0.01 0.01 -0.04 1.64 1.18 2k2yA15 LEU 22 HD13 -0.75 -0.02 -0.15 -0.04 0.93 -0.03 2k2yA15 LEU 22 HD23 -0.77 0.00 0.06 -0.04 0.89 0.14 2k2yA15 SER 23 H -0.55 0.09 0.16 -0.55 8.46 7.61 2k2yA15 SER 23 HA -0.17 0.14 0.47 -0.75 4.49 4.18 2k2yA15 SER 23 HB2 -0.23 0.02 0.14 -0.04 3.95 3.83 2k2yA15 SER 23 HB3 -0.47 -0.04 0.07 -0.04 3.93 3.45 2k2yA15 TYR 24 H -0.55 0.04 -0.34 -0.55 8.29 6.90 2k2yA15 TYR 24 HA -0.02 0.19 0.63 -0.75 4.56 4.61 2k2yA15 TYR 24 HB2 -0.00 -0.04 -0.07 -0.04 3.06 2.91 2k2yA15 TYR 24 HB3 -0.01 0.12 -0.10 -0.04 2.98 2.96 2k2yA15 TYR 24 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.89 2k2yA15 TYR 24 HE2 0.02 0.03 -0.05 -0.04 6.85 6.80 2k2yA15 GLY 25 H 0.14 0.23 0.01 -0.55 8.43 8.26 2k2yA15 GLY 25 HA2 0.07 0.07 0.78 -0.51 4.01 4.42 2k2yA15 GLY 25 HA3 0.05 0.12 0.29 -0.51 4.01 3.96 2k2yA15 GLY 26 H 0.11 0.20 0.02 -0.55 8.43 8.22 2k2yA15 GLY 26 HA2 0.02 0.23 0.58 -0.51 4.01 4.34 2k2yA15 GLY 26 HA3 0.04 -0.15 0.30 -0.51 4.01 3.70 2k2yA15 CYS 27 H 0.04 0.06 -0.24 -0.55 8.50 7.81 2k2yA15 CYS 27 HA 0.03 0.19 0.74 -0.75 4.58 4.78 2k2yA15 CYS 27 HB2 0.03 -0.04 -0.35 -0.04 2.97 2.57 2k2yA15 CYS 27 HB3 0.02 -0.16 0.10 -0.04 2.97 2.89 2k2yA15 SER 28 H 0.02 0.15 0.10 -0.55 8.46 8.18 2k2yA15 SER 28 HA 0.01 0.19 0.51 -0.75 4.49 4.44 2k2yA15 SER 28 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2k2yA15 SER 28 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 2k2yA15 THR 29 H 0.01 -0.13 -0.29 -0.55 8.28 7.33 2k2yA15 THR 29 HA 0.01 0.20 0.64 -0.75 4.39 4.48 2k2yA15 THR 29 HB 0.01 0.08 -0.05 -0.04 4.32 4.32 2k2yA15 THR 29 HG23 0.01 -0.02 0.01 -0.04 1.22 1.19 2k2yA15 VAL 30 H 0.01 0.11 0.08 -0.55 8.24 7.89 2k2yA15 VAL 30 HA 0.01 0.13 0.70 -0.75 4.13 4.20 2k2yA15 VAL 30 HB -0.00 0.06 -0.16 -0.04 2.12 1.98 2k2yA15 VAL 30 HG13 0.00 0.02 -0.20 -0.04 0.97 0.75 2k2yA15 VAL 30 HG23 0.01 0.00 -0.15 -0.04 0.95 0.77 2k2yA15 CYS 31 H 0.00 0.28 0.12 -0.55 8.50 8.35 2k2yA15 CYS 31 HA 0.03 0.21 0.90 -0.75 4.58 4.96 2k2yA15 CYS 31 HB2 0.05 -0.27 0.05 -0.04 2.97 2.76 2k2yA15 CYS 31 HB3 0.03 0.16 0.32 -0.04 2.97 3.44 2k2yA15 CYS 32 H 0.01 0.31 0.10 -0.55 8.50 8.38 2k2yA15 CYS 32 HA -0.08 0.22 0.81 -0.75 4.58 4.78 2k2yA15 CYS 32 HB2 -0.00 -0.12 -0.06 -0.04 2.97 2.75 2k2yA15 CYS 32 HB3 -0.02 0.14 -0.02 -0.04 2.97 3.03 2k2yA15 ASP 33 H -0.12 0.43 0.20 -0.55 8.40 8.37 2k2yA15 ASP 33 HA 0.06 0.04 0.61 -0.75 4.63 4.59 2k2yA15 ASP 33 HB2 0.03 -0.09 0.18 -0.04 2.71 2.79 2k2yA15 ASP 33 HB3 -0.44 0.08 0.12 -0.04 2.70 2.42 2k2yA15 LEU 34 H 0.33 0.18 0.24 -0.55 8.37 8.58 2k2yA15 LEU 34 HA 0.07 0.21 0.82 -0.75 4.35 4.70 2k2yA15 LEU 34 HB2 0.11 0.12 0.11 -0.04 1.64 1.94 2k2yA15 LEU 34 HB3 0.06 0.02 0.19 -0.04 1.64 1.87 2k2yA15 LEU 34 HG 0.12 -0.18 -0.11 -0.04 1.64 1.42 2k2yA15 LEU 34 HD13 0.05 0.04 -0.04 -0.04 0.93 0.94 2k2yA15 LEU 34 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 2k2yA15 SER 35 H 0.16 0.09 0.07 -0.55 8.46 8.23 2k2yA15 SER 35 HA 0.07 0.14 0.40 -0.75 4.49 4.34 2k2yA15 SER 35 HB2 0.20 0.00 0.12 -0.04 3.95 4.24 2k2yA15 SER 35 HB3 0.10 0.04 0.03 -0.04 3.93 4.06 2k2yA15 LYS 36 H 0.04 0.08 -0.44 -0.55 8.42 7.55 2k2yA15 LYS 36 HA 0.02 0.08 0.54 -0.75 4.32 4.20 2k2yA15 LYS 36 HB2 0.02 0.04 -0.03 -0.04 1.87 1.85 2k2yA15 LYS 36 HB3 0.01 0.05 0.02 -0.04 1.79 1.83 2k2yA15 LYS 36 HG2 0.01 0.01 -0.03 -0.04 1.46 1.40 2k2yA15 LYS 36 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 2k2yA15 LYS 36 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2k2yA15 LYS 36 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.62 2k2yA15 LYS 36 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 2k2yA15 LYS 36 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2k2yA15 LEU 37 H 0.03 0.29 -0.22 -0.55 8.37 7.93 2k2yA15 LEU 37 HA 0.01 0.08 0.44 -0.75 4.35 4.13 2k2yA15 LEU 37 HB2 0.02 0.09 0.16 -0.04 1.64 1.87 2k2yA15 LEU 37 HB3 0.02 0.01 0.04 -0.04 1.64 1.66 2k2yA15 LEU 37 HG 0.03 -0.06 0.11 -0.04 1.64 1.67 2k2yA15 LEU 37 HD13 0.02 0.00 0.06 -0.04 0.93 0.98 2k2yA15 LEU 37 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.86 2k2yA15 THR 38 H 0.02 0.09 -0.16 -0.55 8.28 7.69 2k2yA15 THR 38 HA 0.01 0.10 0.54 -0.75 4.39 4.28 2k2yA15 THR 38 HB 0.01 0.03 0.08 -0.04 4.32 4.41 2k2yA15 THR 38 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2k2yA15 GLY 39 H 0.02 0.00 -0.71 -0.55 8.43 7.20 2k2yA15 GLY 39 HA2 0.01 0.09 0.12 -0.51 4.01 3.73 2k2yA15 GLY 39 HA3 0.01 0.11 0.33 -0.51 4.01 3.95