============================================================================= 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 70.126 11.566 3.731 -99.200 -91.000 PHE 19 1.000 71.822 0.249 -6.259 -99.200 -91.000 PHE 23 1.000 60.565 -1.822 -3.416 -99.200 -91.000 PHE 26 1.000 65.682 -9.814 -2.781 -99.200 -91.000 PHE 73 1.000 62.010 4.328 -6.282 -99.200 -91.000 PHE 76 1.000 67.336 -0.927 -2.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ctnA16 ALA 2 HA -0.02 -0.02 0.20 -0.75 4.34 3.74 2ctnA16 ALA 2 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 2ctnA16 ASP 3 H -0.04 0.26 0.16 -0.55 8.40 8.24 2ctnA16 ASP 3 HA -0.03 0.09 0.62 -0.75 4.63 4.56 2ctnA16 ASP 3 HB2 -0.03 0.06 -0.10 -0.04 2.71 2.60 2ctnA16 ASP 3 HB3 -0.03 -0.25 0.04 -0.04 2.70 2.42 2ctnA16 ILE 4 H -0.08 -0.05 0.13 -0.55 8.25 7.70 2ctnA16 ILE 4 HA -0.19 0.26 0.80 -0.75 4.18 4.30 2ctnA16 ILE 4 HB -0.68 -0.13 0.13 -0.04 1.89 1.17 2ctnA16 ILE 4 HG12 -0.21 0.05 -0.07 -0.04 1.49 1.21 2ctnA16 ILE 4 HG13 -0.16 0.34 -0.19 -0.04 1.21 1.16 2ctnA16 ILE 4 HG23 -0.66 0.02 -0.07 -0.04 0.93 0.18 2ctnA16 ILE 4 HD13 -0.09 -0.02 -0.25 -0.04 0.88 0.48 2ctnA16 TYR 5 H -0.44 0.17 0.18 -0.55 8.29 7.65 2ctnA16 TYR 5 HA -0.03 0.19 0.46 -0.75 4.56 4.42 2ctnA16 TYR 5 HB2 -0.04 -0.05 0.09 -0.04 3.06 3.01 2ctnA16 TYR 5 HB3 -0.05 0.07 0.09 -0.04 2.98 3.06 2ctnA16 TYR 5 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.10 2ctnA16 TYR 5 HE2 -0.02 0.07 0.00 -0.04 6.85 6.86 2ctnA16 LYS 6 H 0.06 -0.01 -0.12 -0.55 8.42 7.79 2ctnA16 LYS 6 HA -0.00 0.06 0.30 -0.75 4.32 3.93 2ctnA16 LYS 6 HB2 -0.01 -0.12 0.05 -0.04 1.87 1.75 2ctnA16 LYS 6 HB3 -0.02 0.13 -0.10 -0.04 1.79 1.76 2ctnA16 LYS 6 HG2 -0.03 0.09 0.01 -0.04 1.46 1.49 2ctnA16 LYS 6 HG3 -0.06 0.04 0.01 -0.04 1.46 1.41 2ctnA16 LYS 6 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 2ctnA16 LYS 6 HD3 0.05 -0.15 0.08 -0.04 1.68 1.62 2ctnA16 LYS 6 HE2 -0.02 0.10 0.02 -0.04 2.99 3.05 2ctnA16 LYS 6 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.81 2ctnA16 ALA 7 H -0.03 0.12 -0.42 -0.55 8.40 7.53 2ctnA16 ALA 7 HA -0.01 0.03 0.29 -0.75 4.34 3.90 2ctnA16 ALA 7 HB3 -0.03 0.07 0.00 -0.04 1.41 1.41 2ctnA16 ALA 8 H 0.01 0.39 -0.59 -0.55 8.40 7.66 2ctnA16 ALA 8 HA 0.01 0.09 0.56 -0.75 4.34 4.25 2ctnA16 ALA 8 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 2ctnA16 VAL 9 H 0.02 0.38 0.05 -0.55 8.24 8.14 2ctnA16 VAL 9 HA 0.03 0.06 0.40 -0.75 4.13 3.87 2ctnA16 VAL 9 HB -0.01 0.05 0.11 -0.04 2.12 2.23 2ctnA16 VAL 9 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2ctnA16 VAL 9 HG23 -0.02 -0.07 -0.16 -0.04 0.95 0.67 2ctnA16 GLU 10 H 0.01 0.42 -0.38 -0.55 8.60 8.10 2ctnA16 GLU 10 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 2ctnA16 GLU 10 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 2ctnA16 GLU 10 HB3 0.00 0.01 0.03 -0.04 1.99 1.99 2ctnA16 GLU 10 HG2 0.01 0.20 -0.03 -0.04 2.34 2.48 2ctnA16 GLU 10 HG3 0.01 -0.03 -0.28 -0.04 2.34 1.99 2ctnA16 GLN 11 H 0.02 0.30 -0.49 -0.55 8.47 7.75 2ctnA16 GLN 11 HA 0.02 0.07 0.59 -0.75 4.36 4.28 2ctnA16 GLN 11 HB2 0.01 0.15 0.17 -0.04 2.15 2.44 2ctnA16 GLN 11 HB3 0.01 -0.05 0.13 -0.04 2.02 2.08 2ctnA16 GLN 11 HG2 0.01 -0.05 0.07 -0.04 2.40 2.38 2ctnA16 GLN 11 HG3 0.01 -0.00 0.03 -0.04 2.39 2.38 2ctnA16 GLN 11 HE21 0.00 -0.07 0.06 -0.04 6.97 6.92 2ctnA16 GLN 11 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 2ctnA16 LEU 12 H 0.04 0.26 -0.66 -0.55 8.37 7.46 2ctnA16 LEU 12 HA 0.05 0.05 0.34 -0.75 4.35 4.03 2ctnA16 LEU 12 HB2 0.07 0.34 0.12 -0.04 1.64 2.12 2ctnA16 LEU 12 HB3 0.07 -0.27 0.15 -0.04 1.64 1.55 2ctnA16 LEU 12 HG 0.07 0.06 0.10 -0.04 1.64 1.83 2ctnA16 LEU 12 HD13 0.22 -0.02 0.02 -0.04 0.93 1.10 2ctnA16 LEU 12 HD23 0.12 -0.02 0.04 -0.04 0.89 0.99 2ctnA16 THR 13 H 0.01 0.08 0.20 -0.55 8.28 8.02 2ctnA16 THR 13 HA 0.00 0.31 0.94 -0.75 4.39 4.89 2ctnA16 THR 13 HB -0.01 0.00 0.12 -0.04 4.32 4.39 2ctnA16 THR 13 HG23 0.01 0.10 -0.13 -0.04 1.22 1.15 2ctnA16 GLU 14 H -0.01 0.31 0.15 -0.55 8.60 8.51 2ctnA16 GLU 14 HA -0.01 0.04 0.36 -0.75 4.29 3.93 2ctnA16 GLU 14 HB2 -0.01 0.03 0.19 -0.04 2.09 2.27 2ctnA16 GLU 14 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.97 2ctnA16 GLU 14 HG2 0.00 -0.04 0.11 -0.04 2.34 2.37 2ctnA16 GLU 14 HG3 0.00 0.06 0.07 -0.04 2.34 2.43 2ctnA16 GLU 15 H -0.04 0.01 -0.68 -0.55 8.60 7.34 2ctnA16 GLU 15 HA -0.07 0.11 0.48 -0.75 4.29 4.06 2ctnA16 GLU 15 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 2ctnA16 GLU 15 HB3 -0.07 0.07 -0.05 -0.04 1.99 1.90 2ctnA16 GLU 15 HG2 -0.04 -0.01 0.03 -0.04 2.34 2.29 2ctnA16 GLU 15 HG3 -0.03 0.02 0.01 -0.04 2.34 2.31 2ctnA16 GLN 16 H -0.13 0.42 0.03 -0.55 8.47 8.25 2ctnA16 GLN 16 HA -0.64 0.17 0.56 -0.75 4.36 3.70 2ctnA16 GLN 16 HB2 -0.09 -0.12 0.30 -0.04 2.15 2.20 2ctnA16 GLN 16 HB3 -0.11 0.04 0.05 -0.04 2.02 1.95 2ctnA16 GLN 16 HG2 -0.12 0.08 0.01 -0.04 2.40 2.34 2ctnA16 GLN 16 HG3 -0.05 -0.05 0.07 -0.04 2.39 2.32 2ctnA16 GLN 16 HE21 0.04 -0.05 0.05 -0.04 6.97 6.96 2ctnA16 GLN 16 HE22 0.07 0.09 0.02 -0.04 7.69 7.84 2ctnA16 LYS 17 H -0.14 0.42 -0.03 -0.55 8.42 8.12 2ctnA16 LYS 17 HA 0.15 0.03 0.46 -0.75 4.32 4.21 2ctnA16 LYS 17 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 2ctnA16 LYS 17 HB3 0.12 -0.01 0.02 -0.04 1.79 1.89 2ctnA16 LYS 17 HG2 0.12 -0.02 -0.02 -0.04 1.46 1.50 2ctnA16 LYS 17 HG3 0.02 0.07 -0.18 -0.04 1.46 1.33 2ctnA16 LYS 17 HD2 0.06 0.07 -0.14 -0.04 1.69 1.65 2ctnA16 LYS 17 HD3 0.10 -0.02 -0.05 -0.04 1.68 1.66 2ctnA16 LYS 17 HE2 0.18 -0.10 -0.01 -0.04 2.99 3.02 2ctnA16 LYS 17 HE3 0.11 0.16 0.01 -0.04 2.99 3.23 2ctnA16 ASN 18 H -0.07 0.45 -0.12 -0.55 8.53 8.24 2ctnA16 ASN 18 HA 0.01 -0.03 0.34 -0.75 4.76 4.32 2ctnA16 ASN 18 HB2 -0.06 0.25 0.23 -0.04 2.88 3.26 2ctnA16 ASN 18 HB3 -0.03 0.02 -0.03 -0.04 2.79 2.71 2ctnA16 ASN 18 HD21 -0.02 0.32 0.09 -0.04 7.03 7.37 2ctnA16 ASN 18 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.66 2ctnA16 GLU 19 H -0.20 0.24 -0.58 -0.55 8.60 7.52 2ctnA16 GLU 19 HA 0.05 0.05 0.48 -0.75 4.29 4.12 2ctnA16 GLU 19 HB2 -0.19 0.16 0.14 -0.04 2.09 2.17 2ctnA16 GLU 19 HB3 -0.15 0.03 -0.02 -0.04 1.99 1.82 2ctnA16 GLU 19 HG2 0.10 -0.00 0.05 -0.04 2.34 2.44 2ctnA16 GLU 19 HG3 0.02 -0.05 0.03 -0.04 2.34 2.29 2ctnA16 PHE 20 H -0.06 0.26 -0.30 -0.55 8.34 7.68 2ctnA16 PHE 20 HA 0.48 0.07 0.51 -0.75 4.62 4.93 2ctnA16 PHE 20 HB2 0.21 -0.08 0.32 -0.04 3.15 3.56 2ctnA16 PHE 20 HB3 0.41 -0.10 0.00 -0.04 3.06 3.33 2ctnA16 PHE 20 HD2 0.10 -0.06 -0.23 -0.04 7.28 7.05 2ctnA16 PHE 20 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 2ctnA16 PHE 20 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2ctnA16 LYS 21 H 0.37 0.39 0.15 -0.55 8.42 8.79 2ctnA16 LYS 21 HA 0.15 -0.04 0.32 -0.75 4.32 4.00 2ctnA16 LYS 21 HB2 0.15 0.07 0.12 -0.04 1.87 2.16 2ctnA16 LYS 21 HB3 0.04 0.03 0.00 -0.04 1.79 1.82 2ctnA16 LYS 21 HG2 -0.13 -0.03 0.05 -0.04 1.46 1.31 2ctnA16 LYS 21 HG3 -0.16 0.02 -0.01 -0.04 1.46 1.26 2ctnA16 LYS 21 HD2 -0.43 0.01 -0.04 -0.04 1.69 1.19 2ctnA16 LYS 21 HD3 -0.11 0.04 -0.20 -0.04 1.68 1.37 2ctnA16 LYS 21 HE2 -0.23 -0.05 0.09 -0.04 2.99 2.76 2ctnA16 LYS 21 HE3 -0.53 -0.01 0.04 -0.04 2.99 2.45 2ctnA16 ALA 22 H 0.12 0.31 -0.26 -0.55 8.40 8.02 2ctnA16 ALA 22 HA 0.06 -0.04 0.30 -0.75 4.34 3.91 2ctnA16 ALA 22 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2ctnA16 ALA 23 H 0.21 0.33 -0.38 -0.55 8.40 8.01 2ctnA16 ALA 23 HA 0.22 -0.01 0.31 -0.75 4.34 4.11 2ctnA16 ALA 23 HB3 0.33 0.11 0.14 -0.04 1.41 1.95 2ctnA16 PHE 24 H 0.16 0.57 -0.17 -0.55 8.34 8.36 2ctnA16 PHE 24 HA -0.16 -0.05 0.27 -0.75 4.62 3.93 2ctnA16 PHE 24 HB2 -0.48 -0.05 0.02 -0.04 3.15 2.59 2ctnA16 PHE 24 HB3 -0.09 0.28 0.15 -0.04 3.06 3.36 2ctnA16 PHE 24 HD2 -0.15 0.07 -0.35 -0.04 7.28 6.81 2ctnA16 PHE 24 HE2 -0.01 -0.06 -0.12 -0.04 7.38 7.15 2ctnA16 PHE 24 HZ 0.01 0.30 -0.09 -0.04 7.32 7.50 2ctnA16 ASP 25 H 0.26 0.60 -0.19 -0.55 8.40 8.52 2ctnA16 ASP 25 HA 0.13 -0.05 0.41 -0.75 4.63 4.37 2ctnA16 ASP 25 HB2 0.09 0.20 0.18 -0.04 2.71 3.14 2ctnA16 ASP 25 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 2ctnA16 ILE 26 H 0.00 0.68 -0.13 -0.55 8.25 8.26 2ctnA16 ILE 26 HA -0.17 0.02 0.55 -0.75 4.18 3.83 2ctnA16 ILE 26 HB -0.29 0.09 0.08 -0.04 1.89 1.73 2ctnA16 ILE 26 HG12 -0.08 -0.06 -0.04 -0.04 1.49 1.26 2ctnA16 ILE 26 HG13 -0.03 0.16 -0.01 -0.04 1.21 1.28 2ctnA16 ILE 26 HG23 -0.38 -0.02 0.06 -0.04 0.93 0.55 2ctnA16 ILE 26 HD13 -0.01 -0.05 -0.22 -0.04 0.88 0.56 2ctnA16 PHE 27 H -0.06 0.37 -0.44 -0.55 8.34 7.66 2ctnA16 PHE 27 HA -0.09 0.17 0.88 -0.75 4.62 4.82 2ctnA16 PHE 27 HB2 -0.20 0.09 -0.01 -0.04 3.15 3.00 2ctnA16 PHE 27 HB3 -0.16 -0.02 0.07 -0.04 3.06 2.91 2ctnA16 PHE 27 HD2 -0.05 0.02 -0.06 -0.04 7.28 7.15 2ctnA16 PHE 27 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 2ctnA16 PHE 27 HZ 0.01 0.05 -0.14 -0.04 7.32 7.20 2ctnA16 VAL 28 H -0.18 0.32 -0.04 -0.55 8.24 7.80 2ctnA16 VAL 28 HA -0.19 0.11 0.85 -0.75 4.13 4.14 2ctnA16 VAL 28 HB -0.58 0.35 0.11 -0.04 2.12 1.95 2ctnA16 VAL 28 HG13 -0.13 -0.04 -0.07 -0.04 0.97 0.69 2ctnA16 VAL 28 HG23 -0.91 -0.01 -0.28 -0.04 0.95 -0.29 2ctnA16 LEU 29 H -0.10 0.20 -0.21 -0.55 8.37 7.72 2ctnA16 LEU 29 HA -0.04 0.05 0.37 -0.75 4.35 3.97 2ctnA16 LEU 29 HB2 -0.09 0.03 0.03 -0.04 1.64 1.57 2ctnA16 LEU 29 HB3 -0.06 0.01 -0.08 -0.04 1.64 1.48 2ctnA16 LEU 29 HG -0.04 -0.04 0.07 -0.04 1.64 1.59 2ctnA16 LEU 29 HD13 -0.04 -0.03 0.09 -0.04 0.93 0.90 2ctnA16 LEU 29 HD23 -0.07 0.00 0.03 -0.04 0.89 0.82 2ctnA16 GLY 30 H -0.05 0.05 -0.57 -0.55 8.43 7.31 2ctnA16 GLY 30 HA2 -0.03 0.23 0.85 -0.51 4.01 4.55 2ctnA16 GLY 30 HA3 -0.03 -0.04 0.24 -0.51 4.01 3.68 2ctnA16 ALA 31 H -0.06 0.21 -0.41 -0.55 8.40 7.59 2ctnA16 ALA 31 HA -0.04 0.02 0.38 -0.75 4.34 3.94 2ctnA16 ALA 31 HB3 -0.09 0.00 0.26 -0.04 1.41 1.54 2ctnA16 GLU 32 H -0.02 -0.07 0.24 -0.55 8.60 8.20 2ctnA16 GLU 32 HA -0.01 0.33 0.90 -0.75 4.29 4.75 2ctnA16 GLU 32 HB2 -0.00 0.05 0.07 -0.04 2.09 2.16 2ctnA16 GLU 32 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 2ctnA16 GLU 32 HG2 -0.01 -0.11 0.14 -0.04 2.34 2.32 2ctnA16 GLU 32 HG3 0.00 0.06 -0.12 -0.04 2.34 2.24 2ctnA16 ASP 33 H -0.00 -0.12 0.13 -0.55 8.40 7.86 2ctnA16 ASP 33 HA 0.02 0.29 0.75 -0.75 4.63 4.94 2ctnA16 ASP 33 HB2 0.02 -0.09 -0.08 -0.04 2.71 2.51 2ctnA16 ASP 33 HB3 0.03 -0.02 0.09 -0.04 2.70 2.76 2ctnA16 GLY 34 H 0.01 0.15 -0.12 -0.55 8.43 7.93 2ctnA16 GLY 34 HA2 0.03 0.11 0.29 -0.51 4.01 3.94 2ctnA16 GLY 34 HA3 0.11 0.10 0.40 -0.51 4.01 4.11 2ctnA16 SER 35 H -0.02 -0.03 -0.02 -0.55 8.46 7.84 2ctnA16 SER 35 HA 0.18 0.17 0.74 -0.75 4.49 4.83 2ctnA16 SER 35 HB2 0.03 -0.10 -0.22 -0.04 3.95 3.62 2ctnA16 SER 35 HB3 0.10 -0.05 -0.23 -0.04 3.93 3.71 2ctnA16 ILE 36 H 0.04 0.92 0.23 -0.55 8.25 8.88 2ctnA16 ILE 36 HA -0.10 0.17 0.95 -0.75 4.18 4.44 2ctnA16 ILE 36 HB -0.12 -0.07 -0.15 -0.04 1.89 1.51 2ctnA16 ILE 36 HG12 -0.17 -0.10 -0.05 -0.04 1.49 1.13 2ctnA16 ILE 36 HG13 0.03 0.03 0.13 -0.04 1.21 1.37 2ctnA16 ILE 36 HG23 -0.29 0.11 -0.26 -0.04 0.93 0.45 2ctnA16 ILE 36 HD13 -0.38 0.01 -0.10 -0.04 0.88 0.37 2ctnA16 SER 37 H -0.03 0.22 0.13 -0.55 8.46 8.23 2ctnA16 SER 37 HA 0.00 0.08 0.85 -0.75 4.49 4.67 2ctnA16 SER 37 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.90 2ctnA16 SER 37 HB3 -0.01 -0.03 0.17 -0.04 3.93 4.01 2ctnA16 THR 38 H -0.01 0.56 0.31 -0.55 8.28 8.59 2ctnA16 THR 38 HA -0.02 0.04 0.29 -0.75 4.39 3.94 2ctnA16 THR 38 HB -0.01 0.05 -0.07 -0.04 4.32 4.24 2ctnA16 THR 38 HG23 -0.01 -0.01 0.14 -0.04 1.22 1.29 2ctnA16 LYS 39 H -0.02 -0.03 -0.72 -0.55 8.42 7.10 2ctnA16 LYS 39 HA -0.03 0.14 0.56 -0.75 4.32 4.24 2ctnA16 LYS 39 HB2 -0.02 -0.09 0.05 -0.04 1.87 1.78 2ctnA16 LYS 39 HB3 -0.02 0.07 -0.05 -0.04 1.79 1.76 2ctnA16 LYS 39 HG2 -0.01 0.03 0.01 -0.04 1.46 1.45 2ctnA16 LYS 39 HG3 -0.01 0.06 0.05 -0.04 1.46 1.52 2ctnA16 LYS 39 HD2 -0.01 0.06 -0.06 -0.04 1.69 1.63 2ctnA16 LYS 39 HD3 -0.02 -0.21 -0.24 -0.04 1.68 1.17 2ctnA16 LYS 39 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2ctnA16 LYS 39 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2ctnA16 GLU 40 H -0.04 0.39 0.02 -0.55 8.60 8.42 2ctnA16 GLU 40 HA -0.05 0.25 0.83 -0.75 4.29 4.57 2ctnA16 GLU 40 HB2 -0.05 -0.31 0.24 -0.04 2.09 1.93 2ctnA16 GLU 40 HB3 -0.10 0.05 0.08 -0.04 1.99 1.99 2ctnA16 GLU 40 HG2 -0.03 -0.03 -0.06 -0.04 2.34 2.18 2ctnA16 GLU 40 HG3 -0.05 -0.00 0.13 -0.04 2.34 2.37 2ctnA16 LEU 41 H -0.06 0.75 -0.13 -0.55 8.37 8.38 2ctnA16 LEU 41 HA -0.16 0.10 0.42 -0.75 4.35 3.96 2ctnA16 LEU 41 HB2 -0.01 0.28 -0.13 -0.04 1.64 1.74 2ctnA16 LEU 41 HB3 -0.01 -0.05 -0.17 -0.04 1.64 1.37 2ctnA16 LEU 41 HG 0.16 -0.02 -0.09 -0.04 1.64 1.65 2ctnA16 LEU 41 HD13 0.12 -0.01 -0.19 -0.04 0.93 0.81 2ctnA16 LEU 41 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 2ctnA16 GLY 42 H -0.08 0.23 -0.30 -0.55 8.43 7.74 2ctnA16 GLY 42 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.69 2ctnA16 GLY 42 HA3 -0.07 0.14 0.22 -0.51 4.01 3.79 2ctnA16 LYS 43 H -0.18 0.17 -0.38 -0.55 8.42 7.48 2ctnA16 LYS 43 HA -0.14 0.03 0.27 -0.75 4.32 3.73 2ctnA16 LYS 43 HB2 -0.47 0.10 0.01 -0.04 1.87 1.47 2ctnA16 LYS 43 HB3 -0.17 0.04 -0.03 -0.04 1.79 1.58 2ctnA16 LYS 43 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.33 2ctnA16 LYS 43 HG3 -0.04 0.08 0.04 -0.04 1.46 1.50 2ctnA16 LYS 43 HD2 0.27 0.03 0.01 -0.04 1.69 1.96 2ctnA16 LYS 43 HD3 0.08 -0.01 0.01 -0.04 1.68 1.71 2ctnA16 LYS 43 HE2 0.04 0.04 0.05 -0.04 2.99 3.07 2ctnA16 LYS 43 HE3 0.11 0.01 0.03 -0.04 2.99 3.09 2ctnA16 VAL 44 H -0.69 0.18 -0.50 -0.55 8.24 6.67 2ctnA16 VAL 44 HA -0.68 0.04 0.35 -0.75 4.13 3.08 2ctnA16 VAL 44 HB -0.17 0.13 0.20 -0.04 2.12 2.23 2ctnA16 VAL 44 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.85 2ctnA16 VAL 44 HG23 -0.72 -0.02 -0.07 -0.04 0.95 0.10 2ctnA16 MET 45 H -0.08 0.59 -0.01 -0.55 8.47 8.44 2ctnA16 MET 45 HA 0.04 -0.02 0.32 -0.75 4.52 4.11 2ctnA16 MET 45 HB2 -0.04 0.18 0.13 -0.04 2.15 2.38 2ctnA16 MET 45 HB3 -0.02 -0.04 -0.07 -0.04 2.03 1.86 2ctnA16 MET 45 HG2 0.06 -0.02 -0.03 -0.04 2.63 2.60 2ctnA16 MET 45 HG3 -0.01 -0.07 -0.08 -0.04 2.56 2.35 2ctnA16 MET 45 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 2ctnA16 ARG 46 H -0.06 0.54 -0.34 -0.55 8.46 8.04 2ctnA16 ARG 46 HA 0.01 0.10 0.40 -0.75 4.34 4.10 2ctnA16 ARG 46 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.82 2ctnA16 ARG 46 HB3 -0.01 0.15 0.04 -0.04 1.80 1.94 2ctnA16 ARG 46 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2ctnA16 ARG 46 HG3 0.01 0.09 0.11 -0.04 1.67 1.84 2ctnA16 ARG 46 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2ctnA16 ARG 46 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2ctnA16 MET 47 H 0.03 0.54 -0.38 -0.55 8.47 8.11 2ctnA16 MET 47 HA 0.12 0.04 0.57 -0.75 4.52 4.49 2ctnA16 MET 47 HB2 0.26 -0.09 0.11 -0.04 2.15 2.39 2ctnA16 MET 47 HB3 0.23 0.11 0.19 -0.04 2.03 2.52 2ctnA16 MET 47 HG2 0.34 -0.18 0.10 -0.04 2.63 2.85 2ctnA16 MET 47 HG3 0.20 0.07 0.05 -0.04 2.56 2.84 2ctnA16 MET 47 HE3 0.28 -0.03 0.02 -0.04 2.10 2.33 2ctnA16 LEU 48 H 0.12 0.37 -0.13 -0.55 8.37 8.18 2ctnA16 LEU 48 HA 0.16 0.04 0.45 -0.75 4.35 4.25 2ctnA16 LEU 48 HB2 0.12 0.14 0.13 -0.04 1.64 1.99 2ctnA16 LEU 48 HB3 0.20 -0.04 -0.01 -0.04 1.64 1.74 2ctnA16 LEU 48 HG 0.37 -0.09 -0.06 -0.04 1.64 1.82 2ctnA16 LEU 48 HD13 0.39 0.00 -0.14 -0.04 0.93 1.14 2ctnA16 LEU 48 HD23 0.29 0.04 -0.08 -0.04 0.89 1.09 2ctnA16 GLY 49 H 0.07 0.13 -0.44 -0.55 8.43 7.64 2ctnA16 GLY 49 HA2 0.04 0.05 0.23 -0.51 4.01 3.82 2ctnA16 GLY 49 HA3 0.05 0.15 0.89 -0.51 4.01 4.58 2ctnA16 GLN 50 H 0.04 0.11 0.14 -0.55 8.47 8.21 2ctnA16 GLN 50 HA 0.02 0.19 0.80 -0.75 4.36 4.61 2ctnA16 GLN 50 HB2 0.01 0.08 -0.10 -0.04 2.15 2.09 2ctnA16 GLN 50 HB3 -0.00 -0.12 0.04 -0.04 2.02 1.90 2ctnA16 GLN 50 HG2 0.03 0.02 -0.62 -0.04 2.40 1.80 2ctnA16 GLN 50 HG3 0.02 0.02 -0.10 -0.04 2.39 2.30 2ctnA16 GLN 50 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 2ctnA16 GLN 50 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 2ctnA16 ASN 51 H 0.00 0.09 -0.01 -0.55 8.53 8.06 2ctnA16 ASN 51 HA 0.00 0.20 0.73 -0.75 4.76 4.94 2ctnA16 ASN 51 HB2 0.01 -0.01 -0.19 -0.04 2.88 2.65 2ctnA16 ASN 51 HB3 0.00 -0.06 0.18 -0.04 2.79 2.88 2ctnA16 ASN 51 HD21 0.01 0.01 -0.13 -0.04 7.03 6.89 2ctnA16 ASN 51 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.65 2ctnA16 PRO 52 HA -0.01 0.06 0.45 -0.51 4.44 4.43 2ctnA16 PRO 52 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.20 2ctnA16 PRO 52 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 2ctnA16 PRO 52 HG2 -0.02 0.04 -0.08 -0.04 2.03 1.93 2ctnA16 PRO 52 HG3 -0.02 0.03 -0.08 -0.04 2.03 1.91 2ctnA16 PRO 52 HD2 -0.01 0.23 -0.22 -0.04 3.68 3.64 2ctnA16 PRO 52 HD3 -0.01 0.00 -0.18 -0.04 3.65 3.42 2ctnA16 THR 53 H -0.01 0.04 0.19 -0.55 8.28 7.95 2ctnA16 THR 53 HA -0.01 0.32 0.77 -0.75 4.39 4.71 2ctnA16 THR 53 HB -0.01 0.05 0.17 -0.04 4.32 4.49 2ctnA16 THR 53 HG23 -0.01 0.07 -0.01 -0.04 1.22 1.24 2ctnA16 PRO 54 HA -0.02 0.11 0.45 -0.51 4.44 4.48 2ctnA16 PRO 54 HB2 -0.01 0.05 0.04 -0.04 2.28 2.31 2ctnA16 PRO 54 HB3 -0.01 0.09 0.11 -0.04 2.02 2.17 2ctnA16 PRO 54 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2ctnA16 PRO 54 HG3 -0.01 0.12 0.08 -0.04 2.03 2.18 2ctnA16 PRO 54 HD2 -0.01 0.09 0.25 -0.04 3.68 3.97 2ctnA16 PRO 54 HD3 -0.01 0.27 0.22 -0.04 3.65 4.09 2ctnA16 GLU 55 H -0.01 0.10 -0.26 -0.55 8.60 7.88 2ctnA16 GLU 55 HA -0.01 0.17 0.56 -0.75 4.29 4.26 2ctnA16 GLU 55 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 2ctnA16 GLU 55 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.95 2ctnA16 GLU 55 HG2 -0.01 0.04 0.01 -0.04 2.34 2.35 2ctnA16 GLU 55 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 2ctnA16 GLU 56 H -0.01 0.07 -0.14 -0.55 8.60 7.97 2ctnA16 GLU 56 HA -0.01 0.15 0.55 -0.75 4.29 4.23 2ctnA16 GLU 56 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.13 2ctnA16 GLU 56 HB3 -0.02 0.05 0.03 -0.04 1.99 2.01 2ctnA16 GLU 56 HG2 -0.01 0.06 0.01 -0.04 2.34 2.35 2ctnA16 GLU 56 HG3 -0.01 -0.06 -0.03 -0.04 2.34 2.19 2ctnA16 LEU 57 H -0.02 0.30 -0.22 -0.55 8.37 7.88 2ctnA16 LEU 57 HA -0.02 0.05 0.34 -0.75 4.35 3.96 2ctnA16 LEU 57 HB2 -0.02 0.04 0.14 -0.04 1.64 1.77 2ctnA16 LEU 57 HB3 -0.02 -0.03 0.04 -0.04 1.64 1.59 2ctnA16 LEU 57 HG -0.02 0.03 -0.00 -0.04 1.64 1.61 2ctnA16 LEU 57 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.62 2ctnA16 LEU 57 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2ctnA16 GLN 58 H -0.01 0.30 -0.17 -0.55 8.47 8.04 2ctnA16 GLN 58 HA -0.01 -0.08 0.38 -0.75 4.36 3.90 2ctnA16 GLN 58 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 2ctnA16 GLN 58 HB3 -0.01 0.12 0.06 -0.04 2.02 2.14 2ctnA16 GLN 58 HG2 -0.01 0.06 -0.04 -0.04 2.40 2.37 2ctnA16 GLN 58 HG3 -0.01 0.02 -0.37 -0.04 2.39 2.00 2ctnA16 GLN 58 HE21 -0.01 -0.06 0.06 -0.04 6.97 6.92 2ctnA16 GLN 58 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.60 2ctnA16 GLU 59 H -0.01 0.17 -0.54 -0.55 8.60 7.67 2ctnA16 GLU 59 HA -0.01 0.02 0.40 -0.75 4.29 3.95 2ctnA16 GLU 59 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2ctnA16 GLU 59 HB3 -0.02 0.03 -0.02 -0.04 1.99 1.94 2ctnA16 GLU 59 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.29 2ctnA16 GLU 59 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2ctnA16 MET 60 H -0.02 0.89 0.05 -0.55 8.47 8.83 2ctnA16 MET 60 HA -0.04 0.01 0.35 -0.75 4.52 4.08 2ctnA16 MET 60 HB2 -0.03 0.07 0.13 -0.04 2.15 2.27 2ctnA16 MET 60 HB3 -0.03 0.02 0.16 -0.04 2.03 2.14 2ctnA16 MET 60 HG2 -0.06 -0.06 -0.10 -0.04 2.63 2.38 2ctnA16 MET 60 HG3 -0.06 0.00 0.07 -0.04 2.56 2.53 2ctnA16 MET 60 HE3 -0.08 0.03 0.01 -0.04 2.10 2.02 2ctnA16 ILE 61 H -0.02 0.39 -0.33 -0.55 8.25 7.74 2ctnA16 ILE 61 HA -0.03 0.03 0.48 -0.75 4.18 3.90 2ctnA16 ILE 61 HB -0.01 0.18 0.17 -0.04 1.89 2.19 2ctnA16 ILE 61 HG12 0.01 -0.08 -0.22 -0.04 1.49 1.16 2ctnA16 ILE 61 HG13 -0.01 0.04 -0.10 -0.04 1.21 1.11 2ctnA16 ILE 61 HG23 -0.00 -0.06 -0.16 -0.04 0.93 0.67 2ctnA16 ILE 61 HD13 -0.01 0.02 -0.04 -0.04 0.88 0.81 2ctnA16 ASP 62 H -0.02 0.45 0.08 -0.55 8.40 8.37 2ctnA16 ASP 62 HA -0.01 -0.18 0.35 -0.75 4.63 4.03 2ctnA16 ASP 62 HB2 -0.01 -0.01 0.15 -0.04 2.71 2.80 2ctnA16 ASP 62 HB3 -0.01 0.11 0.14 -0.04 2.70 2.90 2ctnA16 GLU 63 H -0.03 0.29 -0.94 -0.55 8.60 7.37 2ctnA16 GLU 63 HA -0.02 0.07 0.62 -0.75 4.29 4.21 2ctnA16 GLU 63 HB2 -0.03 0.16 0.05 -0.04 2.09 2.23 2ctnA16 GLU 63 HB3 -0.05 -0.02 0.03 -0.04 1.99 1.90 2ctnA16 GLU 63 HG2 -0.02 0.01 0.00 -0.04 2.34 2.30 2ctnA16 GLU 63 HG3 -0.02 -0.05 -0.05 -0.04 2.34 2.18 2ctnA16 VAL 64 H -0.07 0.39 0.24 -0.55 8.24 8.24 2ctnA16 VAL 64 HA -0.19 0.06 0.54 -0.75 4.13 3.79 2ctnA16 VAL 64 HB -0.26 -0.10 0.03 -0.04 2.12 1.75 2ctnA16 VAL 64 HG13 -0.14 0.08 0.08 -0.04 0.97 0.95 2ctnA16 VAL 64 HG23 -0.09 0.00 0.03 -0.04 0.95 0.85 2ctnA16 ASP 65 H -0.05 0.98 0.11 -0.55 8.40 8.89 2ctnA16 ASP 65 HA -0.02 -0.11 0.40 -0.75 4.63 4.14 2ctnA16 ASP 65 HB2 -0.02 0.02 -0.11 -0.04 2.71 2.57 2ctnA16 ASP 65 HB3 -0.01 0.11 -0.05 -0.04 2.70 2.70 2ctnA16 GLU 66 H 0.00 0.01 0.22 -0.55 8.60 8.29 2ctnA16 GLU 66 HA 0.02 0.29 0.66 -0.75 4.29 4.50 2ctnA16 GLU 66 HB2 0.03 0.06 0.13 -0.04 2.09 2.26 2ctnA16 GLU 66 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 2ctnA16 GLU 66 HG2 0.02 -0.07 0.09 -0.04 2.34 2.34 2ctnA16 GLU 66 HG3 0.01 -0.10 0.00 -0.04 2.34 2.21 2ctnA16 ASP 67 H 0.01 -0.19 -0.06 -0.55 8.40 7.61 2ctnA16 ASP 67 HA 0.01 0.30 0.83 -0.75 4.63 5.01 2ctnA16 ASP 67 HB2 0.01 0.09 0.04 -0.04 2.71 2.80 2ctnA16 ASP 67 HB3 0.01 -0.01 -0.12 -0.04 2.70 2.54 2ctnA16 GLY 68 H 0.00 -0.13 -0.18 -0.55 8.43 7.57 2ctnA16 GLY 68 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.75 2ctnA16 GLY 68 HA3 0.00 0.20 0.38 -0.51 4.01 4.09 2ctnA16 SER 69 H 0.00 -0.15 0.06 -0.55 8.46 7.83 2ctnA16 SER 69 HA 0.00 0.35 0.87 -0.75 4.49 4.96 2ctnA16 SER 69 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 2ctnA16 SER 69 HB3 0.01 0.16 -0.16 -0.04 3.93 3.90 2ctnA16 GLY 70 H 0.00 -0.06 0.12 -0.55 8.43 7.94 2ctnA16 GLY 70 HA2 -0.00 0.03 0.36 -0.51 4.01 3.89 2ctnA16 GLY 70 HA3 -0.00 0.25 0.72 -0.51 4.01 4.46 2ctnA16 THR 71 H 0.01 0.02 -0.19 -0.55 8.28 7.57 2ctnA16 THR 71 HA 0.01 0.04 0.76 -0.75 4.39 4.45 2ctnA16 THR 71 HB 0.03 0.02 -0.16 -0.04 4.32 4.17 2ctnA16 THR 71 HG23 0.01 0.04 -0.23 -0.04 1.22 1.00 2ctnA16 VAL 72 H 0.04 0.29 -0.35 -0.55 8.24 7.67 2ctnA16 VAL 72 HA 0.07 0.07 0.88 -0.75 4.13 4.40 2ctnA16 VAL 72 HB 0.09 0.41 0.18 -0.04 2.12 2.75 2ctnA16 VAL 72 HG13 0.25 -0.02 -0.34 -0.04 0.97 0.81 2ctnA16 VAL 72 HG23 0.05 0.01 -0.27 -0.04 0.95 0.69 2ctnA16 ASP 73 H 0.11 0.02 0.10 -0.55 8.40 8.09 2ctnA16 ASP 73 HA 0.37 0.28 0.82 -0.75 4.63 5.34 2ctnA16 ASP 73 HB2 0.10 -0.17 0.17 -0.04 2.71 2.77 2ctnA16 ASP 73 HB3 0.16 0.11 0.25 -0.04 2.70 3.17 2ctnA16 PHE 74 H 0.13 0.28 0.17 -0.55 8.34 8.37 2ctnA16 PHE 74 HA -0.33 0.13 0.39 -0.75 4.62 4.06 2ctnA16 PHE 74 HB2 -0.52 0.10 0.13 -0.04 3.15 2.81 2ctnA16 PHE 74 HB3 -0.15 -0.02 0.12 -0.04 3.06 2.98 2ctnA16 PHE 74 HD2 -0.10 -0.00 0.08 -0.04 7.28 7.21 2ctnA16 PHE 74 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 2ctnA16 PHE 74 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 2ctnA16 ASP 75 H 0.01 -0.01 -0.31 -0.55 8.40 7.54 2ctnA16 ASP 75 HA -0.32 0.22 0.62 -0.75 4.63 4.39 2ctnA16 ASP 75 HB2 -0.04 -0.06 0.14 -0.04 2.71 2.70 2ctnA16 ASP 75 HB3 -0.06 0.06 -0.00 -0.04 2.70 2.66 2ctnA16 GLU 76 H 0.02 0.04 0.02 -0.55 8.60 8.13 2ctnA16 GLU 76 HA -0.03 0.11 0.28 -0.75 4.29 3.90 2ctnA16 GLU 76 HB2 0.09 -0.15 0.13 -0.04 2.09 2.12 2ctnA16 GLU 76 HB3 0.02 0.10 0.07 -0.04 1.99 2.14 2ctnA16 GLU 76 HG2 0.01 0.09 0.10 -0.04 2.34 2.50 2ctnA16 GLU 76 HG3 0.04 -0.14 0.17 -0.04 2.34 2.38 2ctnA16 PHE 77 H 0.20 0.18 -0.90 -0.55 8.34 7.27 2ctnA16 PHE 77 HA -0.03 0.06 0.37 -0.75 4.62 4.27 2ctnA16 PHE 77 HB2 0.15 0.18 -0.03 -0.04 3.15 3.40 2ctnA16 PHE 77 HB3 0.08 -0.01 0.02 -0.04 3.06 3.11 2ctnA16 PHE 77 HD2 0.09 -0.03 -0.11 -0.04 7.28 7.18 2ctnA16 PHE 77 HE2 0.10 -0.06 -0.09 -0.04 7.38 7.29 2ctnA16 PHE 77 HZ 0.06 0.08 -0.09 -0.04 7.32 7.33 2ctnA16 LEU 78 H 0.08 0.31 -0.06 -0.55 8.37 8.15 2ctnA16 LEU 78 HA -0.25 0.05 0.32 -0.75 4.35 3.72 2ctnA16 LEU 78 HB2 -0.13 0.03 0.11 -0.04 1.64 1.60 2ctnA16 LEU 78 HB3 -0.04 -0.01 0.08 -0.04 1.64 1.63 2ctnA16 LEU 78 HG 0.00 0.34 0.24 -0.04 1.64 2.18 2ctnA16 LEU 78 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.79 2ctnA16 LEU 78 HD23 0.29 -0.03 -0.02 -0.04 0.89 1.08 2ctnA16 VAL 79 H -0.11 0.36 -0.83 -0.55 8.24 7.10 2ctnA16 VAL 79 HA -0.09 0.05 0.50 -0.75 4.13 3.83 2ctnA16 VAL 79 HB -0.13 0.11 -0.01 -0.04 2.12 2.05 2ctnA16 VAL 79 HG13 -0.38 -0.01 -0.03 -0.04 0.97 0.51 2ctnA16 VAL 79 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2ctnA16 MET 80 H -0.21 0.50 -0.15 -0.55 8.47 8.06 2ctnA16 MET 80 HA -0.18 0.02 0.44 -0.75 4.52 4.05 2ctnA16 MET 80 HB2 -0.23 0.20 0.32 -0.04 2.15 2.40 2ctnA16 MET 80 HB3 -0.25 -0.03 -0.01 -0.04 2.03 1.70 2ctnA16 MET 80 HG2 -0.09 -0.03 0.01 -0.04 2.63 2.47 2ctnA16 MET 80 HG3 -0.10 -0.01 0.02 -0.04 2.56 2.43 2ctnA16 MET 80 HE3 0.00 -0.01 -0.09 -0.04 2.10 1.96 2ctnA16 MET 81 H -0.30 0.27 -0.66 -0.55 8.47 7.24 2ctnA16 MET 81 HA -0.20 0.15 0.71 -0.75 4.52 4.43 2ctnA16 MET 81 HB2 -0.21 0.03 -0.01 -0.04 2.15 1.91 2ctnA16 MET 81 HB3 -0.40 0.03 0.02 -0.04 2.03 1.63 2ctnA16 MET 81 HG2 -0.46 0.13 -0.04 -0.04 2.63 2.23 2ctnA16 MET 81 HG3 -1.04 -0.04 -0.06 -0.04 2.56 1.38 2ctnA16 MET 81 HE3 -0.87 0.01 -0.12 -0.04 2.10 1.09 2ctnA16 VAL 82 H -0.14 0.34 -0.37 -0.55 8.24 7.51 2ctnA16 VAL 82 HA -0.02 0.21 0.67 -0.75 4.13 4.24 2ctnA16 VAL 82 HB -0.04 0.10 0.19 -0.04 2.12 2.33 2ctnA16 VAL 82 HG13 0.13 -0.02 -0.04 -0.04 0.97 1.00 2ctnA16 VAL 82 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2ctnA16 ARG 83 H -0.11 0.21 -0.07 -0.55 8.46 7.94 2ctnA16 ARG 83 HA -0.01 0.18 0.68 -0.75 4.34 4.44 2ctnA16 ARG 83 HB2 -0.18 0.06 0.11 -0.04 1.90 1.85 2ctnA16 ARG 83 HB3 -0.10 0.03 -0.03 -0.04 1.80 1.66 2ctnA16 ARG 83 HG2 -0.01 0.01 0.07 -0.04 1.67 1.69 2ctnA16 ARG 83 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 2ctnA16 ARG 83 HD2 -0.38 -0.02 -0.01 -0.04 3.22 2.78 2ctnA16 ARG 83 HD3 -0.11 0.01 -0.04 -0.04 3.22 3.04 2ctnA16 SER 84 H -0.08 0.03 -0.34 -0.55 8.46 7.53 2ctnA16 SER 84 HA -0.04 0.15 0.75 -0.75 4.49 4.59 2ctnA16 SER 84 HB2 -0.10 0.25 0.14 -0.04 3.95 4.20 2ctnA16 SER 84 HB3 -0.07 0.04 -0.06 -0.04 3.93 3.80 2ctnA16 MET 85 H -0.04 0.04 -0.48 -0.55 8.47 7.45 2ctnA16 MET 85 HA -0.01 0.22 0.59 -0.75 4.52 4.56 2ctnA16 MET 85 HB2 -0.02 0.31 0.11 -0.04 2.15 2.52 2ctnA16 MET 85 HB3 0.01 -0.04 0.16 -0.04 2.03 2.12 2ctnA16 MET 85 HG2 -0.01 0.06 -0.13 -0.04 2.63 2.51 2ctnA16 MET 85 HG3 -0.04 -0.05 -0.04 -0.04 2.56 2.39 2ctnA16 MET 85 HE3 0.07 0.06 0.04 -0.04 2.10 2.23 2ctnA16 LYS 86 H -0.01 0.13 -0.78 -0.55 8.42 7.20 2ctnA16 LYS 86 HA 0.01 0.12 0.56 -0.75 4.32 4.24 2ctnA16 LYS 86 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 2ctnA16 LYS 86 HB3 0.01 -0.02 -0.02 -0.04 1.79 1.71 2ctnA16 LYS 86 HG2 0.01 0.09 -0.18 -0.04 1.46 1.33 2ctnA16 LYS 86 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2ctnA16 LYS 86 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2ctnA16 LYS 86 HD3 0.03 0.05 0.01 -0.04 1.68 1.72 2ctnA16 LYS 86 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2ctnA16 LYS 86 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 2ctnA16 ASP 87 H 0.00 0.22 0.11 -0.55 8.40 8.18 2ctnA16 ASP 87 HA 0.00 0.03 0.35 -0.75 4.63 4.26 2ctnA16 ASP 87 HB2 0.00 -0.01 -0.07 -0.04 2.71 2.59 2ctnA16 ASP 87 HB3 0.00 0.12 -0.21 -0.04 2.70 2.57 2ctnA16 ASP 88 H 0.00 0.16 0.27 -0.55 8.40 8.29 2ctnA16 ASP 88 HA 0.00 0.16 0.55 -0.75 4.63 4.58 2ctnA16 ASP 88 HB2 0.00 0.00 0.15 -0.04 2.71 2.82 2ctnA16 ASP 88 HB3 0.00 0.02 -0.25 -0.04 2.70 2.44 2ctnA16 SER 89 H -0.00 0.39 -0.05 -0.55 8.46 8.25 2ctnA16 SER 89 HA -0.01 0.11 0.43 -0.75 4.49 4.27 2ctnA16 SER 89 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 2ctnA16 SER 89 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95