============================================================================= 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 38 1.000 -7.688 3.390 5.798 -99.200 -91.000 PHE 46 1.000 -0.233 -9.389 -6.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ikdA9 GLN 11 H 0.00 0.03 0.09 -0.55 8.47 8.04 2ikdA9 GLN 11 HA -0.01 -0.08 0.25 -0.75 4.36 3.76 2ikdA9 GLN 11 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.16 2ikdA9 GLN 11 HB3 0.00 0.01 -0.02 -0.04 2.02 1.97 2ikdA9 GLN 11 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 2ikdA9 GLN 11 HG3 -0.04 -0.02 0.04 -0.04 2.39 2.33 2ikdA9 GLN 11 HE21 -0.03 0.07 -0.01 -0.04 6.97 6.96 2ikdA9 GLN 11 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.54 2ikdA9 ALA 12 H -0.01 0.14 0.14 -0.55 8.40 8.14 2ikdA9 ALA 12 HA 0.01 0.16 1.10 -0.75 4.34 4.86 2ikdA9 ALA 12 HB3 0.00 0.01 0.16 -0.04 1.41 1.55 2ikdA9 CYS 13 H 0.02 0.22 -0.06 -0.55 8.50 8.13 2ikdA9 CYS 13 HA 0.03 0.24 0.87 -0.75 4.58 4.97 2ikdA9 CYS 13 HB2 0.05 0.10 -0.12 -0.04 2.97 2.95 2ikdA9 CYS 13 HB3 0.03 -0.06 -0.19 -0.04 2.97 2.71 2ikdA9 THR 14 H 0.03 0.26 0.05 -0.55 8.28 8.08 2ikdA9 THR 14 HA 0.02 -0.03 0.88 -0.75 4.39 4.51 2ikdA9 THR 14 HB 0.02 0.01 0.01 -0.04 4.32 4.32 2ikdA9 THR 14 HG23 0.02 0.04 0.07 -0.04 1.22 1.30 2ikdA9 LEU 15 H 0.02 0.06 -0.03 -0.55 8.37 7.87 2ikdA9 LEU 15 HA 0.01 0.20 0.30 -0.75 4.35 4.11 2ikdA9 LEU 15 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 2ikdA9 LEU 15 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 2ikdA9 LEU 15 HG 0.01 -0.30 -0.03 -0.04 1.64 1.28 2ikdA9 LEU 15 HD13 0.01 0.04 -0.13 -0.04 0.93 0.81 2ikdA9 LEU 15 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 2ikdA9 PRO 16 HA -0.03 0.13 0.37 -0.51 4.44 4.41 2ikdA9 PRO 16 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 2ikdA9 PRO 16 HB3 -0.06 0.10 0.14 -0.04 2.02 2.16 2ikdA9 PRO 16 HG2 -0.08 -0.03 0.04 -0.04 2.03 1.91 2ikdA9 PRO 16 HG3 -0.13 0.08 0.00 -0.04 2.03 1.94 2ikdA9 PRO 16 HD2 -0.02 0.01 0.19 -0.04 3.68 3.82 2ikdA9 PRO 16 HD3 -0.04 0.36 0.17 -0.04 3.65 4.11 2ikdA9 ASN 17 H -0.01 -0.03 -0.60 -0.55 8.53 7.35 2ikdA9 ASN 17 HA -0.01 0.15 0.53 -0.75 4.76 4.68 2ikdA9 ASN 17 HB2 -0.01 -0.06 -0.03 -0.04 2.88 2.75 2ikdA9 ASN 17 HB3 0.00 0.00 -0.20 -0.04 2.79 2.55 2ikdA9 ASN 17 HD21 0.00 0.00 -0.09 -0.04 7.03 6.91 2ikdA9 ASN 17 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2ikdA9 ASN 18 H -0.00 0.47 -0.39 -0.55 8.53 8.06 2ikdA9 ASN 18 HA 0.00 -0.10 0.28 -0.75 4.76 4.19 2ikdA9 ASN 18 HB2 -0.00 0.20 -0.36 -0.04 2.88 2.68 2ikdA9 ASN 18 HB3 0.00 -0.05 0.15 -0.04 2.79 2.85 2ikdA9 ASN 18 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.92 2ikdA9 ASN 18 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2ikdA9 ASP 19 H 0.01 -0.08 0.07 -0.55 8.40 7.85 2ikdA9 ASP 19 HA 0.01 0.18 0.58 -0.75 4.63 4.64 2ikdA9 ASP 19 HB2 0.01 -0.11 -0.13 -0.04 2.71 2.44 2ikdA9 ASP 19 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 2ikdA9 LYS 20 H 0.01 -0.06 0.09 -0.55 8.42 7.90 2ikdA9 LYS 20 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 2ikdA9 LYS 20 HB2 0.01 0.22 0.14 -0.04 1.87 2.20 2ikdA9 LYS 20 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 2ikdA9 LYS 20 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2ikdA9 LYS 20 HG3 0.01 -0.13 -0.31 -0.04 1.46 0.98 2ikdA9 LYS 20 HD2 0.01 0.02 -0.07 -0.04 1.69 1.60 2ikdA9 LYS 20 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 2ikdA9 LYS 20 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.77 2ikdA9 LYS 20 HE3 0.01 0.17 -0.16 -0.04 2.99 2.96 2ikdA9 GLY 21 H 0.01 0.28 0.23 -0.55 8.43 8.41 2ikdA9 GLY 21 HA2 0.01 0.11 0.60 -0.51 4.01 4.22 2ikdA9 GLY 21 HA3 0.02 -0.05 0.26 -0.51 4.01 3.73 2ikdA9 THR 22 H 0.02 0.73 0.34 -0.55 8.28 8.82 2ikdA9 THR 22 HA 0.01 0.16 1.22 -0.75 4.39 5.03 2ikdA9 THR 22 HB 0.01 -0.03 0.17 -0.04 4.32 4.44 2ikdA9 THR 22 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 2ikdA9 CYS 23 H 0.02 0.87 0.40 -0.55 8.50 9.24 2ikdA9 CYS 23 HA 0.03 0.11 1.33 -0.75 4.58 5.30 2ikdA9 CYS 23 HB2 0.04 0.06 -0.20 -0.04 2.97 2.83 2ikdA9 CYS 23 HB3 0.04 -0.13 -0.16 -0.04 2.97 2.67 2ikdA9 LYS 24 H 0.02 0.45 0.40 -0.55 8.42 8.74 2ikdA9 LYS 24 HA 0.02 0.16 0.78 -0.75 4.32 4.52 2ikdA9 LYS 24 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2ikdA9 LYS 24 HB3 0.01 0.09 0.06 -0.04 1.79 1.91 2ikdA9 LYS 24 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 2ikdA9 LYS 24 HG3 0.01 -0.02 -0.27 -0.04 1.46 1.14 2ikdA9 LYS 24 HD2 0.01 0.32 -0.05 -0.04 1.69 1.92 2ikdA9 LYS 24 HD3 0.01 -0.26 0.05 -0.04 1.68 1.43 2ikdA9 LYS 24 HE2 0.01 -0.12 0.05 -0.04 2.99 2.90 2ikdA9 LYS 24 HE3 0.02 0.08 0.09 -0.04 2.99 3.13 2ikdA9 SER 25 H 0.01 0.13 0.17 -0.55 8.46 8.22 2ikdA9 SER 25 HA 0.02 0.19 0.46 -0.75 4.49 4.41 2ikdA9 SER 25 HB2 0.01 0.05 0.16 -0.04 3.95 4.14 2ikdA9 SER 25 HB3 0.01 -0.06 -0.01 -0.04 3.93 3.83 2ikdA9 LEU 26 H 0.01 0.26 0.08 -0.55 8.37 8.17 2ikdA9 LEU 26 HA 0.01 0.12 0.61 -0.75 4.35 4.33 2ikdA9 LEU 26 HB2 0.00 0.03 0.16 -0.04 1.64 1.79 2ikdA9 LEU 26 HB3 0.01 0.02 0.02 -0.04 1.64 1.65 2ikdA9 LEU 26 HG 0.01 -0.03 -0.00 -0.04 1.64 1.58 2ikdA9 LEU 26 HD13 0.00 0.01 0.04 -0.04 0.93 0.95 2ikdA9 LEU 26 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2ikdA9 LEU 27 H 0.01 0.22 -0.85 -0.55 8.37 7.20 2ikdA9 LEU 27 HA 0.00 0.21 0.56 -0.75 4.35 4.36 2ikdA9 LEU 27 HB2 0.00 -0.06 -0.08 -0.04 1.64 1.47 2ikdA9 LEU 27 HB3 0.00 0.04 0.14 -0.04 1.64 1.79 2ikdA9 LEU 27 HG 0.00 0.11 -0.65 -0.04 1.64 1.06 2ikdA9 LEU 27 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 2ikdA9 LEU 27 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2ikdA9 GLN 28 H 0.00 0.06 -0.03 -0.55 8.47 7.96 2ikdA9 GLN 28 HA 0.00 0.25 0.85 -0.75 4.36 4.71 2ikdA9 GLN 28 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 2ikdA9 GLN 28 HB3 0.00 0.02 -0.05 -0.04 2.02 1.95 2ikdA9 GLN 28 HG2 0.00 0.13 -0.01 -0.04 2.40 2.48 2ikdA9 GLN 28 HG3 0.00 -0.09 -0.27 -0.04 2.39 1.99 2ikdA9 GLN 28 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 2ikdA9 GLN 28 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2ikdA9 CYS 29 H 0.00 0.12 0.11 -0.55 8.50 8.18 2ikdA9 CYS 29 HA 0.00 0.09 0.43 -0.75 4.58 4.34 2ikdA9 CYS 29 HB2 0.01 0.13 0.15 -0.04 2.97 3.22 2ikdA9 CYS 29 HB3 -0.00 -0.20 0.03 -0.04 2.97 2.75 2ikdA9 ASP 30 H -0.00 0.19 0.22 -0.55 8.40 8.26 2ikdA9 ASP 30 HA -0.01 0.18 0.43 -0.75 4.63 4.48 2ikdA9 ASP 30 HB2 -0.00 0.06 0.05 -0.04 2.71 2.77 2ikdA9 ASP 30 HB3 -0.00 0.09 0.16 -0.04 2.70 2.90 2ikdA9 VAL 31 H -0.01 0.10 -0.02 -0.55 8.24 7.76 2ikdA9 VAL 31 HA -0.02 0.12 0.38 -0.75 4.13 3.86 2ikdA9 VAL 31 HB -0.01 0.04 0.10 -0.04 2.12 2.21 2ikdA9 VAL 31 HG13 -0.01 -0.03 -0.04 -0.04 0.97 0.84 2ikdA9 VAL 31 HG23 -0.04 0.02 -0.03 -0.04 0.95 0.87 2ikdA9 ALA 32 H -0.01 0.02 -0.50 -0.55 8.40 7.36 2ikdA9 ALA 32 HA -0.04 0.08 0.36 -0.75 4.34 3.99 2ikdA9 ALA 32 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 2ikdA9 SER 33 H -0.01 0.31 -0.41 -0.55 8.46 7.81 2ikdA9 SER 33 HA -0.01 0.07 0.37 -0.75 4.49 4.17 2ikdA9 SER 33 HB2 -0.01 0.16 0.14 -0.04 3.95 4.20 2ikdA9 SER 33 HB3 -0.01 -0.01 -0.02 -0.04 3.93 3.85 2ikdA9 LYS 34 H -0.02 0.44 -0.15 -0.55 8.42 8.14 2ikdA9 LYS 34 HA -0.01 0.06 0.38 -0.75 4.32 3.99 2ikdA9 LYS 34 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 2ikdA9 LYS 34 HB3 -0.02 0.02 0.10 -0.04 1.79 1.85 2ikdA9 LYS 34 HG2 -0.02 -0.10 0.18 -0.04 1.46 1.48 2ikdA9 LYS 34 HG3 -0.03 0.06 0.01 -0.04 1.46 1.45 2ikdA9 LYS 34 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 2ikdA9 LYS 34 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2ikdA9 LYS 34 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.90 2ikdA9 LYS 34 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.93 2ikdA9 ILE 35 H -0.03 0.35 -0.43 -0.55 8.25 7.59 2ikdA9 ILE 35 HA -0.04 0.03 0.40 -0.75 4.18 3.82 2ikdA9 ILE 35 HB -0.05 0.16 0.08 -0.04 1.89 2.05 2ikdA9 ILE 35 HG12 -0.09 -0.04 -0.01 -0.04 1.49 1.31 2ikdA9 ILE 35 HG13 -0.06 0.17 0.09 -0.04 1.21 1.37 2ikdA9 ILE 35 HG23 -0.07 -0.02 -0.09 -0.04 0.93 0.71 2ikdA9 ILE 35 HD13 -0.10 -0.03 -0.15 -0.04 0.88 0.56 2ikdA9 ILE 36 H -0.02 0.37 -0.27 -0.55 8.25 7.79 2ikdA9 ILE 36 HA -0.02 -0.02 0.47 -0.75 4.18 3.86 2ikdA9 ILE 36 HB -0.01 0.14 0.13 -0.04 1.89 2.10 2ikdA9 ILE 36 HG12 -0.02 0.27 0.10 -0.04 1.49 1.80 2ikdA9 ILE 36 HG13 -0.01 0.00 0.01 -0.04 1.21 1.18 2ikdA9 ILE 36 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.88 2ikdA9 ILE 36 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 2ikdA9 SER 37 H -0.02 0.24 -0.41 -0.55 8.46 7.73 2ikdA9 SER 37 HA -0.01 0.10 0.62 -0.75 4.49 4.45 2ikdA9 SER 37 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.90 2ikdA9 SER 37 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2ikdA9 LYS 38 H -0.02 0.43 -0.06 -0.55 8.42 8.22 2ikdA9 LYS 38 HA -0.01 0.02 0.49 -0.75 4.32 4.06 2ikdA9 LYS 38 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.77 2ikdA9 LYS 38 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 2ikdA9 LYS 38 HG2 -0.03 -0.03 -0.10 -0.04 1.46 1.26 2ikdA9 LYS 38 HG3 -0.02 0.09 0.29 -0.04 1.46 1.77 2ikdA9 LYS 38 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 2ikdA9 LYS 38 HD3 -0.03 0.07 -0.03 -0.04 1.68 1.65 2ikdA9 LYS 38 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 2ikdA9 LYS 38 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 2ikdA9 LYS 39 H -0.02 0.31 -0.09 -0.55 8.42 8.06 2ikdA9 LYS 39 HA -0.01 0.11 0.33 -0.75 4.32 3.99 2ikdA9 LYS 39 HB2 -0.01 -0.13 -0.33 -0.04 1.87 1.36 2ikdA9 LYS 39 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 2ikdA9 LYS 39 HG2 -0.01 0.16 0.30 -0.04 1.46 1.87 2ikdA9 LYS 39 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 2ikdA9 LYS 39 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.61 2ikdA9 LYS 39 HD3 -0.01 0.04 0.05 -0.04 1.68 1.72 2ikdA9 LYS 39 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2ikdA9 LYS 39 HE3 -0.00 0.02 0.05 -0.04 2.99 3.02 2ikdA9 PRO 40 HA -0.02 0.02 0.43 -0.51 4.44 4.35 2ikdA9 PRO 40 HB2 -0.01 -0.15 0.13 -0.04 2.28 2.21 2ikdA9 PRO 40 HB3 -0.02 0.01 -0.02 -0.04 2.02 1.95 2ikdA9 PRO 40 HG2 -0.01 -0.02 -0.02 -0.04 2.03 1.94 2ikdA9 PRO 40 HG3 -0.01 0.14 0.20 -0.04 2.03 2.31 2ikdA9 PRO 40 HD2 -0.01 0.08 0.05 -0.04 3.68 3.76 2ikdA9 PRO 40 HD3 -0.01 0.19 -0.11 -0.04 3.65 3.67 2ikdA9 ARG 41 H -0.01 0.06 0.08 -0.55 8.46 8.04 2ikdA9 ARG 41 HA 0.00 -0.07 0.39 -0.75 4.34 3.91 2ikdA9 ARG 41 HB2 -0.00 -0.01 -0.19 -0.04 1.90 1.66 2ikdA9 ARG 41 HB3 -0.00 0.15 0.20 -0.04 1.80 2.10 2ikdA9 ARG 41 HG2 0.00 -0.02 -0.05 -0.04 1.67 1.56 2ikdA9 ARG 41 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 2ikdA9 ARG 41 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2ikdA9 ARG 41 HD3 0.00 0.02 -0.01 -0.04 3.22 3.18 2ikdA9 THR 42 H 0.01 0.14 0.13 -0.55 8.28 8.01 2ikdA9 THR 42 HA 0.01 0.20 0.55 -0.75 4.39 4.39 2ikdA9 THR 42 HB 0.01 -0.28 -0.04 -0.04 4.32 3.96 2ikdA9 THR 42 HG23 0.01 -0.01 0.11 -0.04 1.22 1.28 2ikdA9 ALA 43 H 0.01 0.29 0.17 -0.55 8.40 8.32 2ikdA9 ALA 43 HA 0.02 0.11 0.43 -0.75 4.34 4.14 2ikdA9 ALA 43 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 2ikdA9 GLN 44 H 0.02 0.11 -0.21 -0.55 8.47 7.84 2ikdA9 GLN 44 HA 0.05 0.15 0.51 -0.75 4.36 4.31 2ikdA9 GLN 44 HB2 0.03 0.01 0.08 -0.04 2.15 2.23 2ikdA9 GLN 44 HB3 0.03 0.06 -0.04 -0.04 2.02 2.03 2ikdA9 GLN 44 HG2 0.08 -0.01 0.08 -0.04 2.40 2.51 2ikdA9 GLN 44 HG3 0.04 0.04 0.01 -0.04 2.39 2.44 2ikdA9 GLN 44 HE21 0.15 -0.08 -0.25 -0.04 6.97 6.75 2ikdA9 GLN 44 HE22 0.09 0.04 -0.10 -0.04 7.69 7.68 2ikdA9 ASP 45 H 0.03 0.07 -0.30 -0.55 8.40 7.64 2ikdA9 ASP 45 HA 0.04 0.12 0.45 -0.75 4.63 4.48 2ikdA9 ASP 45 HB2 0.01 -0.04 0.13 -0.04 2.71 2.76 2ikdA9 ASP 45 HB3 0.01 0.01 -0.02 -0.04 2.70 2.65 2ikdA9 GLU 46 H 0.04 0.47 -0.16 -0.55 8.60 8.40 2ikdA9 GLU 46 HA 0.04 0.06 0.45 -0.75 4.29 4.08 2ikdA9 GLU 46 HB2 0.02 0.09 0.16 -0.04 2.09 2.33 2ikdA9 GLU 46 HB3 0.02 0.02 -0.01 -0.04 1.99 1.99 2ikdA9 GLU 46 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 2ikdA9 GLU 46 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2ikdA9 LYS 47 H 0.05 0.35 -0.21 -0.55 8.42 8.05 2ikdA9 LYS 47 HA 0.02 0.08 0.46 -0.75 4.32 4.12 2ikdA9 LYS 47 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 2ikdA9 LYS 47 HB3 0.02 0.02 0.13 -0.04 1.79 1.92 2ikdA9 LYS 47 HG2 0.06 0.04 0.32 -0.04 1.46 1.84 2ikdA9 LYS 47 HG3 0.10 0.10 0.09 -0.04 1.46 1.71 2ikdA9 LYS 47 HD2 0.05 -0.06 0.06 -0.04 1.69 1.71 2ikdA9 LYS 47 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 2ikdA9 LYS 47 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2ikdA9 LYS 47 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2ikdA9 PHE 48 H 0.18 0.36 -0.28 -0.55 8.34 8.05 2ikdA9 PHE 48 HA 0.00 0.06 0.46 -0.75 4.62 4.38 2ikdA9 PHE 48 HB2 0.00 0.14 0.15 -0.04 3.15 3.40 2ikdA9 PHE 48 HB3 0.00 0.05 0.08 -0.04 3.06 3.15 2ikdA9 PHE 48 HD2 0.00 0.01 -0.11 -0.04 7.28 7.14 2ikdA9 PHE 48 HE2 0.00 0.01 0.00 -0.04 7.38 7.35 2ikdA9 PHE 48 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.27 2ikdA9 LEU 49 H 0.16 0.46 -0.22 -0.55 8.37 8.22 2ikdA9 LEU 49 HA 0.16 0.06 0.42 -0.75 4.35 4.24 2ikdA9 LEU 49 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 2ikdA9 LEU 49 HB3 0.08 0.14 0.15 -0.04 1.64 1.96 2ikdA9 LEU 49 HG 0.05 0.24 0.08 -0.04 1.64 1.97 2ikdA9 LEU 49 HD13 0.03 -0.02 -0.19 -0.04 0.93 0.71 2ikdA9 LEU 49 HD23 0.03 -0.03 0.00 -0.04 0.89 0.85 2ikdA9 ARG 50 H 0.05 0.37 -0.30 -0.55 8.46 8.03 2ikdA9 ARG 50 HA 0.01 0.01 0.43 -0.75 4.34 4.04 2ikdA9 ARG 50 HB2 0.01 0.15 0.22 -0.04 1.90 2.24 2ikdA9 ARG 50 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.73 2ikdA9 ARG 50 HG2 -0.01 -0.02 0.04 -0.04 1.67 1.64 2ikdA9 ARG 50 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 2ikdA9 ARG 50 HD2 0.01 0.02 -0.04 -0.04 3.22 3.16 2ikdA9 ARG 50 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2ikdA9 GLU 51 H -0.03 0.34 -0.29 -0.55 8.60 8.08 2ikdA9 GLU 51 HA -0.05 0.06 0.52 -0.75 4.29 4.06 2ikdA9 GLU 51 HB2 -0.21 0.09 0.18 -0.04 2.09 2.11 2ikdA9 GLU 51 HB3 -0.17 -0.06 0.04 -0.04 1.99 1.76 2ikdA9 GLU 51 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.26 2ikdA9 GLU 51 HG3 -0.08 0.10 0.07 -0.04 2.34 2.39 2ikdA9 SER 52 H 0.01 0.30 -0.39 -0.55 8.46 7.82 2ikdA9 SER 52 HA 0.01 0.18 0.86 -0.75 4.49 4.78 2ikdA9 SER 52 HB2 0.15 -0.00 0.25 -0.04 3.95 4.30 2ikdA9 SER 52 HB3 0.07 -0.07 0.20 -0.04 3.93 4.09 2ikdA9 ALA 53 H 0.01 0.28 -0.37 -0.55 8.40 7.78 2ikdA9 ALA 53 HA 0.04 0.15 0.86 -0.75 4.34 4.64 2ikdA9 ALA 53 HB3 0.02 -0.00 0.11 -0.04 1.41 1.49 2ikdA9 CYS 54 H 0.05 0.13 -0.34 -0.55 8.50 7.79 2ikdA9 CYS 54 HA 0.09 0.27 0.64 -0.75 4.58 4.82 2ikdA9 CYS 54 HB2 0.05 -0.03 -0.29 -0.04 2.97 2.67 2ikdA9 CYS 54 HB3 0.07 -0.02 -0.09 -0.04 2.97 2.89 2ikdA9 GLY 55 H 0.04 0.13 -0.50 -0.55 8.43 7.55 2ikdA9 GLY 55 HA2 0.08 0.04 0.44 -0.51 4.01 4.06 2ikdA9 GLY 55 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 2ikdA9 PHE 56 H 0.14 0.06 0.15 -0.55 8.34 8.14 2ikdA9 PHE 56 HA 0.00 0.24 0.69 -0.75 4.62 4.79 2ikdA9 PHE 56 HB2 0.00 0.05 -0.09 -0.04 3.15 3.07 2ikdA9 PHE 56 HB3 0.00 -0.01 0.16 -0.04 3.06 3.17 2ikdA9 PHE 56 HD2 0.00 0.02 -0.10 -0.04 7.28 7.16 2ikdA9 PHE 56 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2ikdA9 PHE 56 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2ikdA9 ASP 57 H 0.04 -0.12 0.06 -0.55 8.40 7.83 2ikdA9 ASP 57 HA 0.06 0.29 0.87 -0.75 4.63 5.09 2ikdA9 ASP 57 HB2 0.05 -0.13 0.03 -0.04 2.71 2.63 2ikdA9 ASP 57 HB3 0.03 -0.00 -0.06 -0.04 2.70 2.62 2ikdA9 GLY 58 H 0.01 -0.19 0.18 -0.55 8.43 7.88 2ikdA9 GLY 58 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2ikdA9 GLY 58 HA3 -0.01 0.31 0.94 -0.51 4.01 4.75 2ikdA9 GLN 59 H 0.01 -0.19 0.14 -0.55 8.47 7.89 2ikdA9 GLN 59 HA 0.01 0.12 0.36 -0.75 4.36 4.09 2ikdA9 GLN 59 HB2 0.01 0.06 -0.55 -0.04 2.15 1.63 2ikdA9 GLN 59 HB3 0.01 -0.02 -0.13 -0.04 2.02 1.84 2ikdA9 GLN 59 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 2ikdA9 GLN 59 HG3 0.00 0.14 0.18 -0.04 2.39 2.67 2ikdA9 GLN 59 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 2ikdA9 GLN 59 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.63 2ikdA9 THR 60 H 0.02 -0.07 0.11 -0.55 8.28 7.79 2ikdA9 THR 60 HA 0.02 0.16 0.40 -0.75 4.39 4.22 2ikdA9 THR 60 HB 0.03 0.05 0.10 -0.04 4.32 4.45 2ikdA9 THR 60 HG23 0.05 -0.06 0.09 -0.04 1.22 1.26 2ikdA9 PRO 61 HA 0.02 0.07 0.47 -0.51 4.44 4.49 2ikdA9 PRO 61 HB2 0.02 -0.03 0.05 -0.04 2.28 2.27 2ikdA9 PRO 61 HB3 0.01 0.07 0.13 -0.04 2.02 2.20 2ikdA9 PRO 61 HG2 0.01 -0.05 0.19 -0.04 2.03 2.14 2ikdA9 PRO 61 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 2ikdA9 PRO 61 HD2 0.02 0.02 0.22 -0.04 3.68 3.90 2ikdA9 PRO 61 HD3 0.01 0.29 0.27 -0.04 3.65 4.18 2ikdA9 LYS 62 H 0.03 0.26 0.24 -0.55 8.42 8.39 2ikdA9 LYS 62 HA 0.03 0.12 0.70 -0.75 4.32 4.41 2ikdA9 LYS 62 HB2 0.04 -0.02 -0.30 -0.04 1.87 1.55 2ikdA9 LYS 62 HB3 0.04 -0.01 -0.22 -0.04 1.79 1.57 2ikdA9 LYS 62 HG2 0.03 0.14 -0.41 -0.04 1.46 1.17 2ikdA9 LYS 62 HG3 0.05 0.02 -0.31 -0.04 1.46 1.18 2ikdA9 LYS 62 HD2 0.04 0.11 -0.23 -0.04 1.69 1.56 2ikdA9 LYS 62 HD3 0.03 -0.06 -0.44 -0.04 1.68 1.16 2ikdA9 LYS 62 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 2ikdA9 LYS 62 HE3 0.03 0.02 -0.08 -0.04 2.99 2.91 2ikdA9 VAL 63 H 0.03 0.45 0.13 -0.55 8.24 8.31 2ikdA9 VAL 63 HA 0.05 0.36 1.00 -0.75 4.13 4.79 2ikdA9 VAL 63 HB 0.03 -0.01 -0.01 -0.04 2.12 2.08 2ikdA9 VAL 63 HG13 0.07 0.05 0.02 -0.04 0.97 1.06 2ikdA9 VAL 63 HG23 0.03 -0.04 -0.30 -0.04 0.95 0.60 2ikdA9 CYS 64 H 0.06 0.75 0.31 -0.55 8.50 9.07 2ikdA9 CYS 64 HA 0.04 0.04 0.86 -0.75 4.58 4.77 2ikdA9 CYS 64 HB2 0.04 0.04 -0.29 -0.04 2.97 2.72 2ikdA9 CYS 64 HB3 0.05 -0.01 -0.04 -0.04 2.97 2.93 2ikdA9 CYS 65 H 0.03 0.95 0.44 -0.55 8.50 9.37 2ikdA9 CYS 65 HA 0.04 0.21 1.00 -0.75 4.58 5.08 2ikdA9 CYS 65 HB2 0.02 0.09 0.23 -0.04 2.97 3.26 2ikdA9 CYS 65 HB3 0.02 -0.07 0.08 -0.04 2.97 2.96 2ikdA9 PRO 66 HA 0.02 0.09 0.39 -0.51 4.44 4.44 2ikdA9 PRO 66 HB2 0.02 0.08 0.09 -0.04 2.28 2.44 2ikdA9 PRO 66 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 2ikdA9 PRO 66 HG2 0.03 0.02 0.08 -0.04 2.03 2.13 2ikdA9 PRO 66 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 2ikdA9 PRO 66 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 2ikdA9 PRO 66 HD3 0.06 0.21 0.09 -0.04 3.65 3.97