============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 4 0.840 70.618 10.621 4.002 -99.200 -91.000 PHE 19 1.000 71.338 0.410 -7.253 -99.200 -91.000 PHE 23 1.000 60.158 -1.597 -3.662 -99.200 -91.000 PHE 26 1.000 66.303 -7.302 -4.662 -99.200 -91.000 PHE 73 1.000 61.261 4.413 -6.580 -99.200 -91.000 PHE 76 1.000 66.903 -1.235 -2.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctnA11 ALA 2 HA -0.01 -0.12 0.08 -0.75 4.34 3.53 2ctnA11 ALA 2 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.30 2ctnA11 ASP 3 H -0.02 -0.07 -0.11 -0.55 8.40 7.66 2ctnA11 ASP 3 HA -0.02 0.26 0.72 -0.75 4.63 4.84 2ctnA11 ASP 3 HB2 -0.00 -0.12 -0.03 -0.04 2.71 2.52 2ctnA11 ASP 3 HB3 -0.00 -0.08 0.15 -0.04 2.70 2.72 2ctnA11 ILE 4 H -0.03 -0.04 0.11 -0.55 8.25 7.74 2ctnA11 ILE 4 HA -0.18 0.34 0.93 -0.75 4.18 4.51 2ctnA11 ILE 4 HB -0.24 -0.18 0.24 -0.04 1.89 1.67 2ctnA11 ILE 4 HG12 -0.15 0.11 -0.04 -0.04 1.49 1.36 2ctnA11 ILE 4 HG13 -0.09 -0.09 -0.61 -0.04 1.21 0.38 2ctnA11 ILE 4 HG23 -0.89 0.05 -0.03 -0.04 0.93 0.02 2ctnA11 ILE 4 HD13 -0.03 0.01 0.00 -0.04 0.88 0.83 2ctnA11 TYR 5 H -0.16 0.18 0.21 -0.55 8.29 7.96 2ctnA11 TYR 5 HA -0.01 0.21 0.51 -0.75 4.56 4.51 2ctnA11 TYR 5 HB2 -0.01 -0.04 0.13 -0.04 3.06 3.09 2ctnA11 TYR 5 HB3 -0.01 0.05 0.13 -0.04 2.98 3.10 2ctnA11 TYR 5 HD2 -0.01 -0.03 0.07 -0.04 7.15 7.14 2ctnA11 TYR 5 HE2 -0.00 0.06 0.03 -0.04 6.85 6.90 2ctnA11 LYS 6 H 0.09 0.02 -0.07 -0.55 8.42 7.90 2ctnA11 LYS 6 HA 0.04 0.06 0.31 -0.75 4.32 3.98 2ctnA11 LYS 6 HB2 0.02 -0.11 0.10 -0.04 1.87 1.84 2ctnA11 LYS 6 HB3 0.00 0.07 -0.09 -0.04 1.79 1.73 2ctnA11 LYS 6 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2ctnA11 LYS 6 HG3 -0.02 0.10 -0.02 -0.04 1.46 1.48 2ctnA11 LYS 6 HD2 -0.00 0.10 -0.06 -0.04 1.69 1.69 2ctnA11 LYS 6 HD3 0.01 -0.14 0.11 -0.04 1.68 1.62 2ctnA11 LYS 6 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.95 2ctnA11 LYS 6 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 2ctnA11 ALA 7 H -0.00 0.12 -0.69 -0.55 8.40 7.28 2ctnA11 ALA 7 HA 0.00 0.06 0.28 -0.75 4.34 3.93 2ctnA11 ALA 7 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 2ctnA11 ALA 8 H 0.03 0.47 -0.25 -0.55 8.40 8.11 2ctnA11 ALA 8 HA 0.03 0.13 0.54 -0.75 4.34 4.28 2ctnA11 ALA 8 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2ctnA11 VAL 9 H 0.05 0.31 -0.01 -0.55 8.24 8.04 2ctnA11 VAL 9 HA 0.07 0.05 0.46 -0.75 4.13 3.96 2ctnA11 VAL 9 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 2ctnA11 VAL 9 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 2ctnA11 VAL 9 HG23 0.03 -0.08 -0.13 -0.04 0.95 0.74 2ctnA11 GLU 10 H 0.03 0.89 -0.06 -0.55 8.60 8.92 2ctnA11 GLU 10 HA 0.03 -0.02 0.38 -0.75 4.29 3.93 2ctnA11 GLU 10 HB2 0.01 -0.04 0.07 -0.04 2.09 2.10 2ctnA11 GLU 10 HB3 0.01 -0.03 0.05 -0.04 1.99 1.99 2ctnA11 GLU 10 HG2 0.02 0.10 0.06 -0.04 2.34 2.47 2ctnA11 GLU 10 HG3 0.01 0.05 -0.42 -0.04 2.34 1.94 2ctnA11 GLN 11 H 0.03 0.17 -1.01 -0.55 8.47 7.12 2ctnA11 GLN 11 HA 0.02 0.13 0.78 -0.75 4.36 4.53 2ctnA11 GLN 11 HB2 0.02 0.17 0.11 -0.04 2.15 2.41 2ctnA11 GLN 11 HB3 0.02 -0.07 0.10 -0.04 2.02 2.03 2ctnA11 GLN 11 HG2 0.01 -0.07 0.06 -0.04 2.40 2.36 2ctnA11 GLN 11 HG3 0.01 0.01 -0.09 -0.04 2.39 2.28 2ctnA11 GLN 11 HE21 0.01 -0.04 0.04 -0.04 6.97 6.95 2ctnA11 GLN 11 HE22 0.01 -0.11 -0.04 -0.04 7.69 7.51 2ctnA11 LEU 12 H 0.05 0.36 -0.26 -0.55 8.37 7.97 2ctnA11 LEU 12 HA 0.04 0.05 0.42 -0.75 4.35 4.11 2ctnA11 LEU 12 HB2 0.08 0.21 0.14 -0.04 1.64 2.02 2ctnA11 LEU 12 HB3 0.06 -0.19 0.09 -0.04 1.64 1.56 2ctnA11 LEU 12 HG 0.09 0.13 0.19 -0.04 1.64 2.01 2ctnA11 LEU 12 HD13 0.25 -0.04 0.01 -0.04 0.93 1.11 2ctnA11 LEU 12 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 2ctnA11 THR 13 H -0.00 0.07 0.21 -0.55 8.28 8.02 2ctnA11 THR 13 HA -0.01 0.29 0.82 -0.75 4.39 4.74 2ctnA11 THR 13 HB -0.03 -0.18 0.08 -0.04 4.32 4.15 2ctnA11 THR 13 HG23 -0.01 0.07 0.05 -0.04 1.22 1.29 2ctnA11 GLU 14 H -0.02 0.29 0.16 -0.55 8.60 8.49 2ctnA11 GLU 14 HA -0.04 0.05 0.32 -0.75 4.29 3.87 2ctnA11 GLU 14 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 2ctnA11 GLU 14 HB3 -0.03 0.04 0.08 -0.04 1.99 2.04 2ctnA11 GLU 14 HG2 -0.01 0.02 0.11 -0.04 2.34 2.42 2ctnA11 GLU 14 HG3 -0.01 0.04 0.11 -0.04 2.34 2.44 2ctnA11 GLU 15 H -0.06 0.00 -0.69 -0.55 8.60 7.30 2ctnA11 GLU 15 HA -0.09 0.10 0.42 -0.75 4.29 3.96 2ctnA11 GLU 15 HB2 -0.05 -0.04 0.07 -0.04 2.09 2.03 2ctnA11 GLU 15 HB3 -0.08 0.04 -0.00 -0.04 1.99 1.91 2ctnA11 GLU 15 HG2 -0.06 0.00 0.07 -0.04 2.34 2.31 2ctnA11 GLU 15 HG3 -0.04 0.02 0.02 -0.04 2.34 2.30 2ctnA11 GLN 16 H -0.17 0.34 0.02 -0.55 8.47 8.12 2ctnA11 GLN 16 HA -0.79 0.15 0.56 -0.75 4.36 3.53 2ctnA11 GLN 16 HB2 -0.13 -0.04 0.20 -0.04 2.15 2.14 2ctnA11 GLN 16 HB3 -0.16 0.05 0.08 -0.04 2.02 1.94 2ctnA11 GLN 16 HG2 -0.12 0.04 -0.02 -0.04 2.40 2.27 2ctnA11 GLN 16 HG3 -0.06 -0.11 0.18 -0.04 2.39 2.36 2ctnA11 GLN 16 HE21 0.13 0.07 0.01 -0.04 6.97 7.14 2ctnA11 GLN 16 HE22 0.15 0.02 0.02 -0.04 7.69 7.84 2ctnA11 LYS 17 H -0.19 0.47 -0.06 -0.55 8.42 8.09 2ctnA11 LYS 17 HA 0.05 0.00 0.39 -0.75 4.32 4.02 2ctnA11 LYS 17 HB2 0.01 0.06 -0.06 -0.04 1.87 1.84 2ctnA11 LYS 17 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2ctnA11 LYS 17 HG2 0.06 0.06 -0.07 -0.04 1.46 1.47 2ctnA11 LYS 17 HG3 0.07 -0.08 -0.06 -0.04 1.46 1.35 2ctnA11 LYS 17 HD2 0.21 -0.01 -0.03 -0.04 1.69 1.82 2ctnA11 LYS 17 HD3 0.21 -0.08 0.01 -0.04 1.68 1.79 2ctnA11 LYS 17 HE2 0.12 0.02 -0.02 -0.04 2.99 3.07 2ctnA11 LYS 17 HE3 0.07 0.03 -0.08 -0.04 2.99 2.97 2ctnA11 ASN 18 H -0.14 0.50 -0.22 -0.55 8.53 8.12 2ctnA11 ASN 18 HA -0.06 -0.01 0.35 -0.75 4.76 4.28 2ctnA11 ASN 18 HB2 -0.11 0.16 0.22 -0.04 2.88 3.10 2ctnA11 ASN 18 HB3 -0.07 -0.04 -0.01 -0.04 2.79 2.64 2ctnA11 ASN 18 HD21 -0.05 -0.04 -0.16 -0.04 7.03 6.73 2ctnA11 ASN 18 HD22 -0.04 -0.11 -0.01 -0.04 7.74 7.54 2ctnA11 GLU 19 H -0.26 0.32 -0.37 -0.55 8.60 7.74 2ctnA11 GLU 19 HA -0.02 0.04 0.45 -0.75 4.29 4.01 2ctnA11 GLU 19 HB2 -0.16 0.14 0.17 -0.04 2.09 2.20 2ctnA11 GLU 19 HB3 -0.28 0.06 0.09 -0.04 1.99 1.81 2ctnA11 GLU 19 HG2 0.16 -0.05 0.01 -0.04 2.34 2.41 2ctnA11 GLU 19 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 2ctnA11 PHE 20 H -0.28 0.51 -0.19 -0.55 8.34 7.82 2ctnA11 PHE 20 HA 0.26 0.03 0.45 -0.75 4.62 4.61 2ctnA11 PHE 20 HB2 0.07 -0.03 0.23 -0.04 3.15 3.37 2ctnA11 PHE 20 HB3 0.09 -0.12 -0.02 -0.04 3.06 2.97 2ctnA11 PHE 20 HD2 0.04 -0.08 -0.22 -0.04 7.28 6.97 2ctnA11 PHE 20 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 2ctnA11 PHE 20 HZ -0.02 0.04 0.01 -0.04 7.32 7.31 2ctnA11 LYS 21 H 0.16 0.73 0.13 -0.55 8.42 8.88 2ctnA11 LYS 21 HA -0.15 -0.07 0.32 -0.75 4.32 3.67 2ctnA11 LYS 21 HB2 -0.06 -0.06 0.09 -0.04 1.87 1.79 2ctnA11 LYS 21 HB3 -0.04 0.16 0.11 -0.04 1.79 1.97 2ctnA11 LYS 21 HG2 -0.15 -0.01 -0.05 -0.04 1.46 1.21 2ctnA11 LYS 21 HG3 -0.14 0.04 -0.31 -0.04 1.46 1.01 2ctnA11 LYS 21 HD2 -0.41 0.01 -0.02 -0.04 1.69 1.22 2ctnA11 LYS 21 HD3 -0.49 -0.04 0.16 -0.04 1.68 1.27 2ctnA11 LYS 21 HE2 -2.47 -0.03 0.03 -0.04 2.99 0.48 2ctnA11 LYS 21 HE3 -0.78 -0.03 0.03 -0.04 2.99 2.17 2ctnA11 ALA 22 H -0.01 0.38 -0.51 -0.55 8.40 7.71 2ctnA11 ALA 22 HA -0.08 0.02 0.49 -0.75 4.34 4.02 2ctnA11 ALA 22 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 2ctnA11 ALA 23 H -0.04 0.60 -0.09 -0.55 8.40 8.33 2ctnA11 ALA 23 HA -0.95 -0.02 0.38 -0.75 4.34 2.99 2ctnA11 ALA 23 HB3 0.02 0.01 0.20 -0.04 1.41 1.60 2ctnA11 PHE 24 H -0.06 0.61 -0.33 -0.55 8.34 8.01 2ctnA11 PHE 24 HA -0.43 -0.04 0.31 -0.75 4.62 3.70 2ctnA11 PHE 24 HB2 -0.40 -0.07 0.00 -0.04 3.15 2.64 2ctnA11 PHE 24 HB3 -0.22 0.25 0.04 -0.04 3.06 3.08 2ctnA11 PHE 24 HD2 -0.22 0.07 -0.32 -0.04 7.28 6.76 2ctnA11 PHE 24 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.25 2ctnA11 PHE 24 HZ 0.00 0.38 0.13 -0.04 7.32 7.79 2ctnA11 ASP 25 H -0.05 0.41 -0.31 -0.55 8.40 7.90 2ctnA11 ASP 25 HA 0.02 0.00 0.43 -0.75 4.63 4.32 2ctnA11 ASP 25 HB2 -0.00 0.04 0.19 -0.04 2.71 2.90 2ctnA11 ASP 25 HB3 -0.07 0.10 0.14 -0.04 2.70 2.82 2ctnA11 ILE 26 H -0.32 0.50 -0.17 -0.55 8.25 7.71 2ctnA11 ILE 26 HA -0.04 0.10 0.63 -0.75 4.18 4.13 2ctnA11 ILE 26 HB -0.23 0.07 0.07 -0.04 1.89 1.76 2ctnA11 ILE 26 HG12 -0.05 -0.02 -0.07 -0.04 1.49 1.31 2ctnA11 ILE 26 HG13 -0.16 0.15 -0.04 -0.04 1.21 1.12 2ctnA11 ILE 26 HG23 0.09 -0.02 0.03 -0.04 0.93 1.00 2ctnA11 ILE 26 HD13 -0.06 -0.02 -0.10 -0.04 0.88 0.66 2ctnA11 PHE 27 H -0.34 0.66 -0.01 -0.55 8.34 8.10 2ctnA11 PHE 27 HA -0.11 0.08 0.53 -0.75 4.62 4.37 2ctnA11 PHE 27 HB2 -0.33 0.00 0.03 -0.04 3.15 2.81 2ctnA11 PHE 27 HB3 -0.19 -0.08 0.03 -0.04 3.06 2.78 2ctnA11 PHE 27 HD2 -0.12 -0.07 -0.34 -0.04 7.28 6.71 2ctnA11 PHE 27 HE2 0.15 0.00 -0.05 -0.04 7.38 7.44 2ctnA11 PHE 27 HZ 0.11 0.03 -0.00 -0.04 7.32 7.41 2ctnA11 VAL 28 H -0.23 0.37 -0.45 -0.55 8.24 7.38 2ctnA11 VAL 28 HA -0.23 0.02 0.55 -0.75 4.13 3.72 2ctnA11 VAL 28 HB -0.44 0.31 0.10 -0.04 2.12 2.04 2ctnA11 VAL 28 HG13 -0.13 -0.02 -0.14 -0.04 0.97 0.64 2ctnA11 VAL 28 HG23 -1.07 0.01 -0.26 -0.04 0.95 -0.40 2ctnA11 LEU 29 H -0.05 0.25 -0.68 -0.55 8.37 7.34 2ctnA11 LEU 29 HA -0.04 0.04 0.32 -0.75 4.35 3.92 2ctnA11 LEU 29 HB2 0.00 0.17 0.08 -0.04 1.64 1.85 2ctnA11 LEU 29 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2ctnA11 LEU 29 HG -0.01 -0.05 0.08 -0.04 1.64 1.62 2ctnA11 LEU 29 HD13 -0.03 -0.07 0.06 -0.04 0.93 0.85 2ctnA11 LEU 29 HD23 0.01 -0.03 0.09 -0.04 0.89 0.93 2ctnA11 GLY 30 H -0.04 0.10 -0.52 -0.55 8.43 7.42 2ctnA11 GLY 30 HA2 -0.03 0.21 0.87 -0.51 4.01 4.55 2ctnA11 GLY 30 HA3 -0.03 -0.07 0.26 -0.51 4.01 3.66 2ctnA11 ALA 31 H -0.08 0.04 -0.31 -0.55 8.40 7.51 2ctnA11 ALA 31 HA -0.06 -0.09 0.40 -0.75 4.34 3.84 2ctnA11 ALA 31 HB3 -0.12 0.03 0.23 -0.04 1.41 1.52 2ctnA11 GLU 32 H -0.03 -0.13 0.23 -0.55 8.60 8.12 2ctnA11 GLU 32 HA -0.01 0.35 0.93 -0.75 4.29 4.80 2ctnA11 GLU 32 HB2 -0.01 -0.16 0.15 -0.04 2.09 2.02 2ctnA11 GLU 32 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2ctnA11 GLU 32 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.28 2ctnA11 GLU 32 HG3 -0.02 0.34 -0.21 -0.04 2.34 2.41 2ctnA11 ASP 33 H -0.00 -0.05 0.16 -0.55 8.40 7.96 2ctnA11 ASP 33 HA 0.01 0.29 0.72 -0.75 4.63 4.90 2ctnA11 ASP 33 HB2 0.01 -0.04 0.07 -0.04 2.71 2.71 2ctnA11 ASP 33 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 2ctnA11 GLY 34 H -0.00 0.14 -0.52 -0.55 8.43 7.50 2ctnA11 GLY 34 HA2 0.02 0.11 0.22 -0.51 4.01 3.85 2ctnA11 GLY 34 HA3 0.07 0.13 0.45 -0.51 4.01 4.14 2ctnA11 SER 35 H -0.01 -0.09 -0.15 -0.55 8.46 7.67 2ctnA11 SER 35 HA 0.19 0.22 0.64 -0.75 4.49 4.79 2ctnA11 SER 35 HB2 0.07 -0.14 -0.24 -0.04 3.95 3.60 2ctnA11 SER 35 HB3 0.19 -0.07 -0.20 -0.04 3.93 3.81 2ctnA11 ILE 36 H 0.07 0.48 0.02 -0.55 8.25 8.27 2ctnA11 ILE 36 HA -0.09 0.18 0.93 -0.75 4.18 4.44 2ctnA11 ILE 36 HB -0.06 -0.03 0.15 -0.04 1.89 1.91 2ctnA11 ILE 36 HG12 -0.58 0.07 -0.55 -0.04 1.49 0.39 2ctnA11 ILE 36 HG13 -0.12 0.09 0.01 -0.04 1.21 1.16 2ctnA11 ILE 36 HG23 -0.11 -0.00 -0.28 -0.04 0.93 0.50 2ctnA11 ILE 36 HD13 -0.43 0.00 -0.10 -0.04 0.88 0.31 2ctnA11 SER 37 H -0.02 0.19 0.08 -0.55 8.46 8.16 2ctnA11 SER 37 HA 0.02 0.02 0.60 -0.75 4.49 4.38 2ctnA11 SER 37 HB2 -0.00 -0.14 0.12 -0.04 3.95 3.89 2ctnA11 SER 37 HB3 0.01 0.49 0.35 -0.04 3.93 4.74 2ctnA11 THR 38 H 0.01 0.39 0.10 -0.55 8.28 8.24 2ctnA11 THR 38 HA 0.01 0.06 0.27 -0.75 4.39 3.98 2ctnA11 THR 38 HB 0.00 0.01 0.03 -0.04 4.32 4.33 2ctnA11 THR 38 HG23 0.00 -0.03 0.09 -0.04 1.22 1.24 2ctnA11 LYS 39 H -0.01 -0.02 -0.74 -0.55 8.42 7.09 2ctnA11 LYS 39 HA -0.02 0.12 0.49 -0.75 4.32 4.16 2ctnA11 LYS 39 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.78 2ctnA11 LYS 39 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.78 2ctnA11 LYS 39 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 2ctnA11 LYS 39 HG3 -0.01 0.05 0.03 -0.04 1.46 1.50 2ctnA11 LYS 39 HD2 -0.01 0.02 -0.29 -0.04 1.69 1.36 2ctnA11 LYS 39 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.51 2ctnA11 LYS 39 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.98 2ctnA11 LYS 39 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2ctnA11 GLU 40 H -0.02 0.37 -0.01 -0.55 8.60 8.39 2ctnA11 GLU 40 HA -0.05 0.18 0.66 -0.75 4.29 4.32 2ctnA11 GLU 40 HB2 -0.05 -0.20 0.13 -0.04 2.09 1.93 2ctnA11 GLU 40 HB3 -0.08 0.16 0.09 -0.04 1.99 2.12 2ctnA11 GLU 40 HG2 -0.03 -0.13 0.01 -0.04 2.34 2.14 2ctnA11 GLU 40 HG3 -0.05 -0.02 0.11 -0.04 2.34 2.33 2ctnA11 LEU 41 H -0.02 0.60 -0.22 -0.55 8.37 8.18 2ctnA11 LEU 41 HA -0.00 0.05 0.29 -0.75 4.35 3.93 2ctnA11 LEU 41 HB2 0.03 0.02 -0.25 -0.04 1.64 1.39 2ctnA11 LEU 41 HB3 0.03 0.04 -0.17 -0.04 1.64 1.50 2ctnA11 LEU 41 HG 0.13 -0.03 -0.10 -0.04 1.64 1.60 2ctnA11 LEU 41 HD13 0.24 -0.01 -0.02 -0.04 0.93 1.10 2ctnA11 LEU 41 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.83 2ctnA11 GLY 42 H -0.03 0.21 -0.65 -0.55 8.43 7.41 2ctnA11 GLY 42 HA2 -0.03 0.03 0.26 -0.51 4.01 3.77 2ctnA11 GLY 42 HA3 -0.04 0.09 0.23 -0.51 4.01 3.79 2ctnA11 LYS 43 H -0.09 0.20 -0.12 -0.55 8.42 7.86 2ctnA11 LYS 43 HA -0.10 0.04 0.34 -0.75 4.32 3.84 2ctnA11 LYS 43 HB2 -0.13 0.05 0.13 -0.04 1.87 1.88 2ctnA11 LYS 43 HB3 -0.21 0.04 -0.05 -0.04 1.79 1.52 2ctnA11 LYS 43 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.37 2ctnA11 LYS 43 HG3 -0.07 0.02 0.05 -0.04 1.46 1.41 2ctnA11 LYS 43 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.55 2ctnA11 LYS 43 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.57 2ctnA11 LYS 43 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 2ctnA11 LYS 43 HE3 -0.04 0.01 0.00 -0.04 2.99 2.92 2ctnA11 VAL 44 H -0.23 0.20 -0.51 -0.55 8.24 7.16 2ctnA11 VAL 44 HA -0.90 0.01 0.36 -0.75 4.13 2.85 2ctnA11 VAL 44 HB -0.05 0.12 0.16 -0.04 2.12 2.31 2ctnA11 VAL 44 HG13 0.40 -0.03 -0.11 -0.04 0.97 1.19 2ctnA11 VAL 44 HG23 -0.48 0.07 -0.01 -0.04 0.95 0.48 2ctnA11 MET 45 H -0.06 0.82 -0.04 -0.55 8.47 8.64 2ctnA11 MET 45 HA 0.01 -0.05 0.35 -0.75 4.52 4.08 2ctnA11 MET 45 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 2ctnA11 MET 45 HB3 -0.02 0.09 -0.09 -0.04 2.03 1.98 2ctnA11 MET 45 HG2 -0.01 -0.06 -0.08 -0.04 2.63 2.44 2ctnA11 MET 45 HG3 0.00 -0.03 -0.01 -0.04 2.56 2.48 2ctnA11 MET 45 HE3 -0.00 -0.01 -0.06 -0.04 2.10 1.98 2ctnA11 ARG 46 H -0.06 0.39 -0.11 -0.55 8.46 8.13 2ctnA11 ARG 46 HA -0.02 0.20 0.53 -0.75 4.34 4.30 2ctnA11 ARG 46 HB2 -0.05 0.01 0.16 -0.04 1.90 1.98 2ctnA11 ARG 46 HB3 -0.05 0.00 0.00 -0.04 1.80 1.72 2ctnA11 ARG 46 HG2 -0.02 0.02 0.12 -0.04 1.67 1.75 2ctnA11 ARG 46 HG3 -0.02 -0.04 0.07 -0.04 1.67 1.64 2ctnA11 ARG 46 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 2ctnA11 ARG 46 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2ctnA11 MET 47 H -0.08 0.32 -0.54 -0.55 8.47 7.62 2ctnA11 MET 47 HA 0.01 0.05 0.55 -0.75 4.52 4.37 2ctnA11 MET 47 HB2 -0.08 0.08 0.21 -0.04 2.15 2.32 2ctnA11 MET 47 HB3 0.06 -0.07 0.05 -0.04 2.03 2.03 2ctnA11 MET 47 HG2 -0.14 -0.00 0.04 -0.04 2.63 2.48 2ctnA11 MET 47 HG3 -0.48 -0.09 -0.07 -0.04 2.56 1.88 2ctnA11 MET 47 HE3 0.09 -0.01 -0.04 -0.04 2.10 2.10 2ctnA11 LEU 48 H 0.06 0.54 0.08 -0.55 8.37 8.50 2ctnA11 LEU 48 HA 0.16 0.01 0.42 -0.75 4.35 4.19 2ctnA11 LEU 48 HB2 0.05 0.05 0.01 -0.04 1.64 1.71 2ctnA11 LEU 48 HB3 0.09 -0.06 0.04 -0.04 1.64 1.67 2ctnA11 LEU 48 HG 0.23 0.20 0.10 -0.04 1.64 2.14 2ctnA11 LEU 48 HD13 0.13 -0.05 -0.10 -0.04 0.93 0.87 2ctnA11 LEU 48 HD23 0.41 -0.01 -0.07 -0.04 0.89 1.17 2ctnA11 GLY 49 H 0.03 0.17 -0.61 -0.55 8.43 7.47 2ctnA11 GLY 49 HA2 0.02 0.03 0.19 -0.51 4.01 3.73 2ctnA11 GLY 49 HA3 0.03 0.14 0.87 -0.51 4.01 4.54 2ctnA11 GLN 50 H 0.00 0.43 0.21 -0.55 8.47 8.57 2ctnA11 GLN 50 HA -0.00 0.11 0.75 -0.75 4.36 4.47 2ctnA11 GLN 50 HB2 -0.01 0.01 0.02 -0.04 2.15 2.13 2ctnA11 GLN 50 HB3 -0.01 -0.09 -0.06 -0.04 2.02 1.82 2ctnA11 GLN 50 HG2 -0.01 0.22 -0.18 -0.04 2.40 2.40 2ctnA11 GLN 50 HG3 -0.01 -0.02 -0.48 -0.04 2.39 1.84 2ctnA11 GLN 50 HE21 -0.06 0.03 -0.13 -0.04 6.97 6.76 2ctnA11 GLN 50 HE22 -0.07 0.00 -0.06 -0.04 7.69 7.52 2ctnA11 ASN 51 H -0.01 0.12 -0.05 -0.55 8.53 8.06 2ctnA11 ASN 51 HA -0.01 0.19 0.78 -0.75 4.76 4.96 2ctnA11 ASN 51 HB2 -0.00 -0.03 -0.14 -0.04 2.88 2.67 2ctnA11 ASN 51 HB3 -0.01 -0.04 0.19 -0.04 2.79 2.90 2ctnA11 ASN 51 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.99 2ctnA11 ASN 51 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2ctnA11 PRO 52 HA -0.01 0.07 0.41 -0.51 4.44 4.41 2ctnA11 PRO 52 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 2ctnA11 PRO 52 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 2ctnA11 PRO 52 HG2 -0.01 0.04 -0.11 -0.04 2.03 1.91 2ctnA11 PRO 52 HG3 -0.01 0.04 -0.07 -0.04 2.03 1.95 2ctnA11 PRO 52 HD2 -0.01 0.22 -0.21 -0.04 3.68 3.64 2ctnA11 PRO 52 HD3 -0.01 0.01 -0.25 -0.04 3.65 3.36 2ctnA11 THR 53 H -0.01 0.01 0.14 -0.55 8.28 7.87 2ctnA11 THR 53 HA -0.01 0.31 0.76 -0.75 4.39 4.70 2ctnA11 THR 53 HB -0.01 -0.24 0.13 -0.04 4.32 4.16 2ctnA11 THR 53 HG23 -0.01 0.06 0.04 -0.04 1.22 1.27 2ctnA11 PRO 54 HA -0.01 0.15 0.44 -0.51 4.44 4.51 2ctnA11 PRO 54 HB2 -0.01 0.05 0.01 -0.04 2.28 2.30 2ctnA11 PRO 54 HB3 -0.01 0.10 0.11 -0.04 2.02 2.18 2ctnA11 PRO 54 HG2 -0.01 -0.01 0.13 -0.04 2.03 2.10 2ctnA11 PRO 54 HG3 -0.01 0.13 0.10 -0.04 2.03 2.21 2ctnA11 PRO 54 HD2 -0.01 0.08 0.26 -0.04 3.68 3.98 2ctnA11 PRO 54 HD3 -0.01 0.26 0.21 -0.04 3.65 4.07 2ctnA11 GLU 55 H -0.01 0.17 -0.05 -0.55 8.60 8.16 2ctnA11 GLU 55 HA -0.00 0.14 0.51 -0.75 4.29 4.18 2ctnA11 GLU 55 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 2ctnA11 GLU 55 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 2ctnA11 GLU 55 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2ctnA11 GLU 55 HG3 -0.00 0.05 0.02 -0.04 2.34 2.36 2ctnA11 GLU 56 H -0.01 0.03 -0.26 -0.55 8.60 7.82 2ctnA11 GLU 56 HA -0.00 0.10 0.36 -0.75 4.29 3.99 2ctnA11 GLU 56 HB2 -0.01 -0.17 0.14 -0.04 2.09 2.02 2ctnA11 GLU 56 HB3 -0.01 0.08 -0.02 -0.04 1.99 2.01 2ctnA11 GLU 56 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.30 2ctnA11 GLU 56 HG3 -0.00 0.04 0.05 -0.04 2.34 2.38 2ctnA11 LEU 57 H -0.01 0.22 -0.63 -0.55 8.37 7.41 2ctnA11 LEU 57 HA -0.00 0.05 0.35 -0.75 4.35 3.98 2ctnA11 LEU 57 HB2 -0.01 0.23 0.15 -0.04 1.64 1.97 2ctnA11 LEU 57 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.57 2ctnA11 LEU 57 HG -0.01 0.01 -0.03 -0.04 1.64 1.57 2ctnA11 LEU 57 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2ctnA11 LEU 57 HD23 -0.00 0.01 0.01 -0.04 0.89 0.88 2ctnA11 GLN 58 H -0.00 0.32 -0.04 -0.55 8.47 8.20 2ctnA11 GLN 58 HA -0.00 -0.05 0.36 -0.75 4.36 3.91 2ctnA11 GLN 58 HB2 -0.00 0.05 0.17 -0.04 2.15 2.33 2ctnA11 GLN 58 HB3 -0.00 0.09 0.04 -0.04 2.02 2.10 2ctnA11 GLN 58 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.41 2ctnA11 GLN 58 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 2ctnA11 GLN 58 HE21 0.00 -0.07 0.02 -0.04 6.97 6.87 2ctnA11 GLN 58 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2ctnA11 GLU 59 H -0.00 0.35 -0.38 -0.55 8.60 8.02 2ctnA11 GLU 59 HA -0.00 0.02 0.34 -0.75 4.29 3.90 2ctnA11 GLU 59 HB2 -0.00 0.11 0.11 -0.04 2.09 2.26 2ctnA11 GLU 59 HB3 -0.00 0.08 0.06 -0.04 1.99 2.08 2ctnA11 GLU 59 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2ctnA11 GLU 59 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.34 2ctnA11 MET 60 H -0.01 0.57 -0.22 -0.55 8.47 8.27 2ctnA11 MET 60 HA -0.02 0.04 0.44 -0.75 4.52 4.23 2ctnA11 MET 60 HB2 -0.01 0.20 0.33 -0.04 2.15 2.63 2ctnA11 MET 60 HB3 -0.02 -0.09 0.04 -0.04 2.03 1.92 2ctnA11 MET 60 HG2 -0.02 -0.03 0.03 -0.04 2.63 2.58 2ctnA11 MET 60 HG3 -0.01 0.12 0.06 -0.04 2.56 2.69 2ctnA11 MET 60 HE3 -0.03 0.02 -0.03 -0.04 2.10 2.02 2ctnA11 ILE 61 H -0.01 0.60 0.08 -0.55 8.25 8.37 2ctnA11 ILE 61 HA -0.02 -0.05 0.44 -0.75 4.18 3.80 2ctnA11 ILE 61 HB -0.00 0.15 0.13 -0.04 1.89 2.13 2ctnA11 ILE 61 HG12 0.01 -0.09 -0.06 -0.04 1.49 1.31 2ctnA11 ILE 61 HG13 -0.00 0.03 -0.01 -0.04 1.21 1.19 2ctnA11 ILE 61 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 2ctnA11 ILE 61 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 2ctnA11 ASP 62 H -0.01 0.73 -0.31 -0.55 8.40 8.26 2ctnA11 ASP 62 HA -0.00 -0.08 0.33 -0.75 4.63 4.12 2ctnA11 ASP 62 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 2ctnA11 ASP 62 HB3 -0.00 0.28 0.14 -0.04 2.70 3.08 2ctnA11 GLU 63 H -0.02 0.36 -0.47 -0.55 8.60 7.93 2ctnA11 GLU 63 HA 0.01 0.14 0.68 -0.75 4.29 4.36 2ctnA11 GLU 63 HB2 -0.01 0.13 0.13 -0.04 2.09 2.29 2ctnA11 GLU 63 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2ctnA11 GLU 63 HG2 0.00 -0.03 -0.17 -0.04 2.34 2.10 2ctnA11 GLU 63 HG3 0.01 -0.01 -0.00 -0.04 2.34 2.30 2ctnA11 VAL 64 H -0.05 0.28 0.01 -0.55 8.24 7.93 2ctnA11 VAL 64 HA -0.21 0.08 0.60 -0.75 4.13 3.84 2ctnA11 VAL 64 HB -0.08 0.19 0.13 -0.04 2.12 2.32 2ctnA11 VAL 64 HG13 -0.06 -0.05 -0.11 -0.04 0.97 0.70 2ctnA11 VAL 64 HG23 -0.24 -0.02 -0.06 -0.04 0.95 0.59 2ctnA11 ASP 65 H -0.03 0.84 0.16 -0.55 8.40 8.83 2ctnA11 ASP 65 HA -0.01 -0.02 0.47 -0.75 4.63 4.32 2ctnA11 ASP 65 HB2 -0.01 0.35 0.18 -0.04 2.71 3.20 2ctnA11 ASP 65 HB3 0.00 -0.08 0.33 -0.04 2.70 2.91 2ctnA11 GLU 66 H -0.00 0.65 0.45 -0.55 8.60 9.15 2ctnA11 GLU 66 HA 0.03 0.14 0.26 -0.75 4.29 3.96 2ctnA11 GLU 66 HB2 0.03 -0.12 0.11 -0.04 2.09 2.07 2ctnA11 GLU 66 HB3 0.04 0.02 0.08 -0.04 1.99 2.10 2ctnA11 GLU 66 HG2 0.09 0.12 0.11 -0.04 2.34 2.61 2ctnA11 GLU 66 HG3 0.03 0.11 0.24 -0.04 2.34 2.69 2ctnA11 ASP 67 H 0.01 -0.15 -0.72 -0.55 8.40 6.99 2ctnA11 ASP 67 HA 0.01 0.21 0.67 -0.75 4.63 4.76 2ctnA11 ASP 67 HB2 0.01 0.06 -0.01 -0.04 2.71 2.73 2ctnA11 ASP 67 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 2ctnA11 GLY 68 H 0.01 0.57 -0.06 -0.55 8.43 8.40 2ctnA11 GLY 68 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 2ctnA11 GLY 68 HA3 0.01 0.13 0.42 -0.51 4.01 4.05 2ctnA11 SER 69 H 0.01 -0.11 0.07 -0.55 8.46 7.89 2ctnA11 SER 69 HA 0.01 0.33 0.84 -0.75 4.49 4.92 2ctnA11 SER 69 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 2ctnA11 SER 69 HB3 0.01 0.10 -0.23 -0.04 3.93 3.77 2ctnA11 GLY 70 H 0.01 -0.02 0.12 -0.55 8.43 7.99 2ctnA11 GLY 70 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 2ctnA11 GLY 70 HA3 0.01 0.17 0.49 -0.51 4.01 4.17 2ctnA11 THR 71 H 0.02 0.04 -0.11 -0.55 8.28 7.68 2ctnA11 THR 71 HA 0.03 0.05 0.82 -0.75 4.39 4.53 2ctnA11 THR 71 HB 0.04 -0.05 -0.11 -0.04 4.32 4.16 2ctnA11 THR 71 HG23 0.02 0.11 -0.36 -0.04 1.22 0.95 2ctnA11 VAL 72 H 0.06 0.13 -0.28 -0.55 8.24 7.60 2ctnA11 VAL 72 HA 0.09 0.06 0.79 -0.75 4.13 4.32 2ctnA11 VAL 72 HB 0.11 0.43 0.15 -0.04 2.12 2.77 2ctnA11 VAL 72 HG13 0.24 -0.00 -0.20 -0.04 0.97 0.97 2ctnA11 VAL 72 HG23 0.07 -0.02 -0.35 -0.04 0.95 0.61 2ctnA11 ASP 73 H 0.11 0.12 0.02 -0.55 8.40 8.10 2ctnA11 ASP 73 HA 0.41 0.17 0.61 -0.75 4.63 5.07 2ctnA11 ASP 73 HB2 0.10 0.06 0.17 -0.04 2.71 3.00 2ctnA11 ASP 73 HB3 0.12 0.06 0.03 -0.04 2.70 2.87 2ctnA11 PHE 74 H -0.05 0.26 0.10 -0.55 8.34 8.10 2ctnA11 PHE 74 HA -0.39 0.09 0.39 -0.75 4.62 3.95 2ctnA11 PHE 74 HB2 -0.84 0.08 0.14 -0.04 3.15 2.50 2ctnA11 PHE 74 HB3 -0.28 0.01 0.20 -0.04 3.06 2.95 2ctnA11 PHE 74 HD2 -0.12 -0.02 -0.02 -0.04 7.28 7.08 2ctnA11 PHE 74 HE2 -0.02 0.00 -0.02 -0.04 7.38 7.31 2ctnA11 PHE 74 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 2ctnA11 ASP 75 H 0.15 0.73 -0.07 -0.55 8.40 8.66 2ctnA11 ASP 75 HA -0.13 0.17 0.51 -0.75 4.63 4.42 2ctnA11 ASP 75 HB2 -0.11 -0.00 -0.60 -0.04 2.71 1.96 2ctnA11 ASP 75 HB3 -0.03 -0.09 -0.00 -0.04 2.70 2.54 2ctnA11 GLU 76 H 0.06 0.15 0.06 -0.55 8.60 8.32 2ctnA11 GLU 76 HA -0.00 0.10 0.37 -0.75 4.29 4.01 2ctnA11 GLU 76 HB2 0.10 -0.06 0.14 -0.04 2.09 2.22 2ctnA11 GLU 76 HB3 0.02 0.08 0.09 -0.04 1.99 2.14 2ctnA11 GLU 76 HG2 0.01 0.06 0.08 -0.04 2.34 2.44 2ctnA11 GLU 76 HG3 0.04 -0.13 0.13 -0.04 2.34 2.34 2ctnA11 PHE 77 H 0.27 0.08 -0.47 -0.55 8.34 7.67 2ctnA11 PHE 77 HA 0.04 0.11 0.34 -0.75 4.62 4.35 2ctnA11 PHE 77 HB2 0.21 0.15 0.03 -0.04 3.15 3.50 2ctnA11 PHE 77 HB3 0.15 -0.10 0.04 -0.04 3.06 3.10 2ctnA11 PHE 77 HD2 0.12 -0.03 -0.09 -0.04 7.28 7.25 2ctnA11 PHE 77 HE2 0.13 0.05 -0.05 -0.04 7.38 7.47 2ctnA11 PHE 77 HZ 0.31 0.07 -0.10 -0.04 7.32 7.56 2ctnA11 LEU 78 H 0.17 0.16 -0.13 -0.55 8.37 8.01 2ctnA11 LEU 78 HA -0.29 0.08 0.31 -0.75 4.35 3.70 2ctnA11 LEU 78 HB2 0.05 0.08 -0.01 -0.04 1.64 1.71 2ctnA11 LEU 78 HB3 0.06 0.02 0.06 -0.04 1.64 1.74 2ctnA11 LEU 78 HG 0.28 -0.06 -0.03 -0.04 1.64 1.78 2ctnA11 LEU 78 HD13 0.31 0.02 -0.05 -0.04 0.93 1.17 2ctnA11 LEU 78 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 2ctnA11 VAL 79 H -0.03 0.18 -1.03 -0.55 8.24 6.81 2ctnA11 VAL 79 HA -0.05 0.03 0.56 -0.75 4.13 3.91 2ctnA11 VAL 79 HB -0.09 0.20 0.18 -0.04 2.12 2.37 2ctnA11 VAL 79 HG13 -0.42 -0.02 0.04 -0.04 0.97 0.53 2ctnA11 VAL 79 HG23 0.00 0.00 -0.14 -0.04 0.95 0.78 2ctnA11 MET 80 H -0.12 0.57 -0.03 -0.55 8.47 8.34 2ctnA11 MET 80 HA -0.11 0.03 0.43 -0.75 4.52 4.12 2ctnA11 MET 80 HB2 -0.02 0.04 0.17 -0.04 2.15 2.30 2ctnA11 MET 80 HB3 -0.15 0.09 0.06 -0.04 2.03 1.99 2ctnA11 MET 80 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2ctnA11 MET 80 HG3 -0.06 -0.00 0.13 -0.04 2.56 2.59 2ctnA11 MET 80 HE3 0.07 -0.01 -0.08 -0.04 2.10 2.04 2ctnA11 MET 81 H -0.19 0.16 -0.73 -0.55 8.47 7.17 2ctnA11 MET 81 HA -0.13 0.19 0.83 -0.75 4.52 4.65 2ctnA11 MET 81 HB2 -0.17 0.04 -0.07 -0.04 2.15 1.91 2ctnA11 MET 81 HB3 -0.29 0.07 0.01 -0.04 2.03 1.78 2ctnA11 MET 81 HG2 -0.31 0.12 -0.03 -0.04 2.63 2.36 2ctnA11 MET 81 HG3 -0.71 -0.02 -0.04 -0.04 2.56 1.75 2ctnA11 MET 81 HE3 -0.61 0.01 -0.12 -0.04 2.10 1.35 2ctnA11 VAL 82 H -0.07 0.19 -0.08 -0.55 8.24 7.73 2ctnA11 VAL 82 HA 0.02 0.10 0.40 -0.75 4.13 3.89 2ctnA11 VAL 82 HB 0.04 0.07 0.21 -0.04 2.12 2.40 2ctnA11 VAL 82 HG13 0.16 -0.00 0.01 -0.04 0.97 1.09 2ctnA11 VAL 82 HG23 0.04 0.07 0.06 -0.04 0.95 1.08 2ctnA11 ARG 83 H -0.04 0.16 -0.42 -0.55 8.46 7.61 2ctnA11 ARG 83 HA 0.04 0.16 0.62 -0.75 4.34 4.41 2ctnA11 ARG 83 HB2 -0.08 0.06 0.05 -0.04 1.90 1.89 2ctnA11 ARG 83 HB3 -0.03 0.03 -0.08 -0.04 1.80 1.68 2ctnA11 ARG 83 HG2 0.07 0.03 0.03 -0.04 1.67 1.76 2ctnA11 ARG 83 HG3 0.04 -0.05 -0.05 -0.04 1.67 1.57 2ctnA11 ARG 83 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 2ctnA11 ARG 83 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 2ctnA11 SER 84 H -0.04 -0.02 -0.41 -0.55 8.46 7.45 2ctnA11 SER 84 HA -0.01 0.14 0.71 -0.75 4.49 4.57 2ctnA11 SER 84 HB2 -0.05 0.18 0.15 -0.04 3.95 4.19 2ctnA11 SER 84 HB3 -0.04 0.04 0.06 -0.04 3.93 3.94 2ctnA11 MET 85 H -0.03 0.61 0.15 -0.55 8.47 8.66 2ctnA11 MET 85 HA 0.00 0.06 0.34 -0.75 4.52 4.17 2ctnA11 MET 85 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 2ctnA11 MET 85 HB3 0.02 -0.02 -0.03 -0.04 2.03 1.96 2ctnA11 MET 85 HG2 -0.03 -0.06 0.10 -0.04 2.63 2.61 2ctnA11 MET 85 HG3 -0.04 -0.13 -0.03 -0.04 2.56 2.32 2ctnA11 MET 85 HE3 0.12 -0.03 -0.06 -0.04 2.10 2.09 2ctnA11 LYS 86 H 0.01 0.12 -0.56 -0.55 8.42 7.43 2ctnA11 LYS 86 HA 0.01 -0.03 0.21 -0.75 4.32 3.77 2ctnA11 LYS 86 HB2 0.02 0.10 0.01 -0.04 1.87 1.96 2ctnA11 LYS 86 HB3 0.01 0.07 -0.17 -0.04 1.79 1.66 2ctnA11 LYS 86 HG2 0.01 -0.08 0.03 -0.04 1.46 1.38 2ctnA11 LYS 86 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 2ctnA11 LYS 86 HD2 0.01 0.02 -0.09 -0.04 1.69 1.60 2ctnA11 LYS 86 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 2ctnA11 LYS 86 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2ctnA11 LYS 86 HE3 0.03 0.09 0.02 -0.04 2.99 3.09 2ctnA11 ASP 87 H 0.00 0.47 -0.84 -0.55 8.40 7.48 2ctnA11 ASP 87 HA 0.01 -0.14 0.34 -0.75 4.63 4.09 2ctnA11 ASP 87 HB2 0.00 -0.12 0.04 -0.04 2.71 2.59 2ctnA11 ASP 87 HB3 0.00 0.05 0.14 -0.04 2.70 2.85 2ctnA11 ASP 88 H 0.01 0.03 0.19 -0.55 8.40 8.07 2ctnA11 ASP 88 HA 0.01 -0.07 0.35 -0.75 4.63 4.17 2ctnA11 ASP 88 HB2 0.01 -0.07 -0.48 -0.04 2.71 2.12 2ctnA11 ASP 88 HB3 0.01 0.08 0.24 -0.04 2.70 2.99 2ctnA11 SER 89 H 0.01 0.08 -0.17 -0.55 8.46 7.83 2ctnA11 SER 89 HA 0.01 0.09 0.42 -0.75 4.49 4.25 2ctnA11 SER 89 HB2 0.01 0.14 -0.25 -0.04 3.95 3.81 2ctnA11 SER 89 HB3 0.01 -0.15 -0.03 -0.04 3.93 3.72