============================================================================= 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 21 0.840 -4.112 -5.429 7.184 -99.200 -91.000 TRP 33 1.040 0.879 -13.697 2.873 -99.200 -91.000 TRP6 33 1.020 3.190 -13.870 3.311 -99.200 -91.000 PHE 49 1.000 6.987 -8.553 5.680 -99.200 -91.000 TYR 63 0.840 4.918 -0.128 0.326 -99.200 -91.000 TYR 82 0.840 -5.427 -9.194 -4.635 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbfA16 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2dbfA16 GLY 1 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62 2dbfA16 SER 2 H -0.00 0.15 0.10 -0.55 8.46 8.16 2dbfA16 SER 2 HA -0.00 0.21 0.98 -0.75 4.49 4.92 2dbfA16 SER 2 HB2 -0.00 -0.00 -0.03 -0.04 3.95 3.87 2dbfA16 SER 2 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dbfA16 SER 3 H -0.00 0.27 0.12 -0.55 8.46 8.30 2dbfA16 SER 3 HA -0.00 0.10 0.56 -0.75 4.49 4.39 2dbfA16 SER 3 HB2 -0.00 -0.02 0.16 -0.04 3.95 4.05 2dbfA16 SER 3 HB3 -0.00 0.06 -0.26 -0.04 3.93 3.68 2dbfA16 GLY 4 H -0.00 0.04 0.12 -0.55 8.43 8.04 2dbfA16 GLY 4 HA2 -0.01 -0.00 0.35 -0.51 4.01 3.84 2dbfA16 GLY 4 HA3 -0.01 0.23 0.85 -0.51 4.01 4.58 2dbfA16 SER 5 H -0.01 0.13 0.23 -0.55 8.46 8.26 2dbfA16 SER 5 HA -0.01 0.23 0.93 -0.75 4.49 4.89 2dbfA16 SER 5 HB2 -0.02 -0.02 0.17 -0.04 3.95 4.05 2dbfA16 SER 5 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 2dbfA16 SER 6 H -0.02 0.22 0.12 -0.55 8.46 8.23 2dbfA16 SER 6 HA -0.02 0.16 0.73 -0.75 4.49 4.61 2dbfA16 SER 6 HB2 -0.03 0.13 0.25 -0.04 3.95 4.26 2dbfA16 SER 6 HB3 -0.02 -0.02 0.20 -0.04 3.93 4.05 2dbfA16 GLY 7 H -0.03 0.29 -0.52 -0.55 8.43 7.63 2dbfA16 GLY 7 HA2 -0.05 -0.06 0.21 -0.51 4.01 3.60 2dbfA16 GLY 7 HA3 -0.08 0.37 0.14 -0.51 4.01 3.93 2dbfA16 ASP 8 H -0.05 0.59 0.41 -0.55 8.40 8.80 2dbfA16 ASP 8 HA -0.02 0.19 0.83 -0.75 4.63 4.87 2dbfA16 ASP 8 HB2 -0.01 -0.25 0.18 -0.04 2.71 2.59 2dbfA16 ASP 8 HB3 -0.01 0.04 0.22 -0.04 2.70 2.91 2dbfA16 MET 9 H -0.05 0.39 0.16 -0.55 8.47 8.42 2dbfA16 MET 9 HA -0.01 0.11 0.74 -0.75 4.52 4.61 2dbfA16 MET 9 HB2 -0.08 0.23 0.19 -0.04 2.15 2.45 2dbfA16 MET 9 HB3 -0.02 0.07 -0.09 -0.04 2.03 1.95 2dbfA16 MET 9 HG2 0.01 -0.09 -0.34 -0.04 2.63 2.17 2dbfA16 MET 9 HG3 -0.01 -0.05 -0.15 -0.04 2.56 2.30 2dbfA16 MET 9 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.02 2dbfA16 LYS 10 H -0.02 0.10 0.04 -0.55 8.42 7.98 2dbfA16 LYS 10 HA -0.01 0.12 0.37 -0.75 4.32 4.04 2dbfA16 LYS 10 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.81 2dbfA16 LYS 10 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 2dbfA16 LYS 10 HG2 -0.01 0.00 0.00 -0.04 1.46 1.40 2dbfA16 LYS 10 HG3 -0.02 0.03 0.04 -0.04 1.46 1.46 2dbfA16 LYS 10 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 2dbfA16 LYS 10 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dbfA16 LYS 10 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 2dbfA16 LYS 10 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2dbfA16 GLN 11 H -0.01 -0.05 -0.52 -0.55 8.47 7.35 2dbfA16 GLN 11 HA -0.01 0.10 0.41 -0.75 4.36 4.12 2dbfA16 GLN 11 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 2dbfA16 GLN 11 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2dbfA16 GLN 11 HG2 -0.01 -0.10 -0.04 -0.04 2.40 2.21 2dbfA16 GLN 11 HG3 -0.01 -0.03 -0.12 -0.04 2.39 2.19 2dbfA16 GLN 11 HE21 -0.01 -0.00 -0.12 -0.04 6.97 6.80 2dbfA16 GLN 11 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 2dbfA16 LEU 12 H -0.01 0.06 -0.44 -0.55 8.37 7.43 2dbfA16 LEU 12 HA -0.01 -0.02 0.37 -0.75 4.35 3.94 2dbfA16 LEU 12 HB2 -0.01 0.27 0.14 -0.04 1.64 2.00 2dbfA16 LEU 12 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2dbfA16 LEU 12 HG -0.01 0.01 0.06 -0.04 1.64 1.67 2dbfA16 LEU 12 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 2dbfA16 LEU 12 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 2dbfA16 ALA 13 H -0.02 0.07 0.18 -0.55 8.40 8.09 2dbfA16 ALA 13 HA -0.01 0.26 0.69 -0.75 4.34 4.53 2dbfA16 ALA 13 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 2dbfA16 GLU 14 H -0.00 0.27 0.18 -0.55 8.60 8.50 2dbfA16 GLU 14 HA 0.00 0.11 0.38 -0.75 4.29 4.03 2dbfA16 GLU 14 HB2 0.03 0.03 0.06 -0.04 2.09 2.16 2dbfA16 GLU 14 HB3 0.02 0.10 0.13 -0.04 1.99 2.20 2dbfA16 GLU 14 HG2 0.00 -0.22 0.12 -0.04 2.34 2.19 2dbfA16 GLU 14 HG3 0.01 0.04 -0.09 -0.04 2.34 2.26 2dbfA16 ASP 15 H -0.01 0.11 -0.23 -0.55 8.40 7.72 2dbfA16 ASP 15 HA -0.02 0.09 0.38 -0.75 4.63 4.33 2dbfA16 ASP 15 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 2dbfA16 ASP 15 HB3 -0.02 0.09 -0.06 -0.04 2.70 2.67 2dbfA16 VAL 16 H -0.04 0.23 -0.45 -0.55 8.24 7.43 2dbfA16 VAL 16 HA -0.06 0.14 0.45 -0.75 4.13 3.90 2dbfA16 VAL 16 HB -0.05 0.11 0.09 -0.04 2.12 2.23 2dbfA16 VAL 16 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.69 2dbfA16 VAL 16 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 2dbfA16 LYS 17 H -0.10 0.35 -0.09 -0.55 8.42 8.03 2dbfA16 LYS 17 HA -0.29 0.07 0.53 -0.75 4.32 3.89 2dbfA16 LYS 17 HB2 -0.11 0.07 0.04 -0.04 1.87 1.83 2dbfA16 LYS 17 HB3 -0.26 -0.02 0.01 -0.04 1.79 1.48 2dbfA16 LYS 17 HG2 -0.03 0.00 -0.05 -0.04 1.46 1.34 2dbfA16 LYS 17 HG3 -0.08 -0.06 -0.10 -0.04 1.46 1.18 2dbfA16 LYS 17 HD2 -0.03 0.11 -0.19 -0.04 1.69 1.54 2dbfA16 LYS 17 HD3 -0.01 -0.05 -0.17 -0.04 1.68 1.41 2dbfA16 LYS 17 HE2 0.01 -0.08 -0.11 -0.04 2.99 2.78 2dbfA16 LYS 17 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.86 2dbfA16 LEU 18 H -0.15 0.61 -0.15 -0.55 8.37 8.13 2dbfA16 LEU 18 HA -0.04 0.02 0.37 -0.75 4.35 3.93 2dbfA16 LEU 18 HB2 -0.04 0.04 0.16 -0.04 1.64 1.76 2dbfA16 LEU 18 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.55 2dbfA16 LEU 18 HG 0.08 0.04 0.02 -0.04 1.64 1.74 2dbfA16 LEU 18 HD13 0.02 -0.05 -0.25 -0.04 0.93 0.61 2dbfA16 LEU 18 HD23 0.14 -0.01 0.00 -0.04 0.89 0.98 2dbfA16 GLN 19 H -0.16 0.32 -0.45 -0.55 8.47 7.64 2dbfA16 GLN 19 HA -0.06 0.08 0.50 -0.75 4.36 4.13 2dbfA16 GLN 19 HB2 -0.10 0.12 0.06 -0.04 2.15 2.19 2dbfA16 GLN 19 HB3 -0.06 -0.04 0.05 -0.04 2.02 1.93 2dbfA16 GLN 19 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 2dbfA16 GLN 19 HG3 -0.06 0.16 0.10 -0.04 2.39 2.55 2dbfA16 GLN 19 HE21 -0.04 0.51 0.04 -0.04 6.97 7.44 2dbfA16 GLN 19 HE22 -0.03 -0.06 -0.05 -0.04 7.69 7.51 2dbfA16 LEU 20 H -0.30 0.26 -0.35 -0.55 8.37 7.43 2dbfA16 LEU 20 HA -0.20 -0.00 0.41 -0.75 4.35 3.80 2dbfA16 LEU 20 HB2 -0.43 0.21 0.19 -0.04 1.64 1.58 2dbfA16 LEU 20 HB3 -0.21 -0.05 -0.01 -0.04 1.64 1.33 2dbfA16 LEU 20 HG -0.18 0.11 0.09 -0.04 1.64 1.62 2dbfA16 LEU 20 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2dbfA16 LEU 20 HD23 -0.20 -0.01 0.00 -0.04 0.89 0.64 2dbfA16 TYR 21 H -0.44 0.39 -0.45 -0.55 8.29 7.24 2dbfA16 TYR 21 HA -0.04 -0.01 0.32 -0.75 4.56 4.08 2dbfA16 TYR 21 HB2 -0.03 0.19 0.04 -0.04 3.06 3.22 2dbfA16 TYR 21 HB3 -0.05 -0.08 -0.02 -0.04 2.98 2.78 2dbfA16 TYR 21 HD2 -0.05 0.00 -0.13 -0.04 7.15 6.93 2dbfA16 TYR 21 HE2 -0.05 -0.01 -0.07 -0.04 6.85 6.68 2dbfA16 LYS 22 H 0.03 0.28 -0.32 -0.55 8.42 7.86 2dbfA16 LYS 22 HA 0.06 0.08 0.48 -0.75 4.32 4.19 2dbfA16 LYS 22 HB2 0.02 0.04 0.15 -0.04 1.87 2.05 2dbfA16 LYS 22 HB3 0.02 0.03 -0.01 -0.04 1.79 1.79 2dbfA16 LYS 22 HG2 0.03 -0.00 0.01 -0.04 1.46 1.46 2dbfA16 LYS 22 HG3 0.04 -0.01 0.05 -0.04 1.46 1.51 2dbfA16 LYS 22 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2dbfA16 LYS 22 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2dbfA16 LYS 22 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2dbfA16 LYS 22 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 2dbfA16 LEU 23 H -0.03 0.33 -0.20 -0.55 8.37 7.93 2dbfA16 LEU 23 HA 0.06 0.08 0.48 -0.75 4.35 4.22 2dbfA16 LEU 23 HB2 -0.21 0.05 0.17 -0.04 1.64 1.61 2dbfA16 LEU 23 HB3 -0.23 -0.03 -0.01 -0.04 1.64 1.33 2dbfA16 LEU 23 HG -0.03 0.06 -0.02 -0.04 1.64 1.61 2dbfA16 LEU 23 HD13 -0.15 0.00 -0.22 -0.04 0.93 0.53 2dbfA16 LEU 23 HD23 0.05 -0.03 -0.03 -0.04 0.89 0.83 2dbfA16 LEU 24 H -0.01 0.56 -0.02 -0.55 8.37 8.35 2dbfA16 LEU 24 HA 0.21 0.14 0.25 -0.75 4.35 4.19 2dbfA16 LEU 24 HB2 0.17 0.04 0.02 -0.04 1.64 1.83 2dbfA16 LEU 24 HB3 0.29 -0.20 -0.01 -0.04 1.64 1.69 2dbfA16 LEU 24 HG -0.10 0.15 0.10 -0.04 1.64 1.75 2dbfA16 LEU 24 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 2dbfA16 LEU 24 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.68 2dbfA16 GLU 25 H 0.12 0.18 -0.74 -0.55 8.60 7.62 2dbfA16 GLU 25 HA 0.21 -0.10 0.34 -0.75 4.29 3.99 2dbfA16 GLU 25 HB2 0.09 0.12 0.17 -0.04 2.09 2.43 2dbfA16 GLU 25 HB3 0.09 -0.01 -0.03 -0.04 1.99 1.99 2dbfA16 GLU 25 HG2 0.05 -0.07 0.08 -0.04 2.34 2.36 2dbfA16 GLU 25 HG3 0.05 -0.05 0.03 -0.04 2.34 2.33 2dbfA16 ILE 26 H 0.14 0.35 -0.52 -0.55 8.25 7.67 2dbfA16 ILE 26 HA 0.08 0.03 0.47 -0.75 4.18 4.00 2dbfA16 ILE 26 HB 0.12 0.15 0.23 -0.04 1.89 2.35 2dbfA16 ILE 26 HG12 0.07 -0.08 0.06 -0.04 1.49 1.50 2dbfA16 ILE 26 HG13 0.10 0.09 0.14 -0.04 1.21 1.49 2dbfA16 ILE 26 HG23 0.04 -0.05 -0.13 -0.04 0.93 0.76 2dbfA16 ILE 26 HD13 0.11 -0.01 0.11 -0.04 0.88 1.05 2dbfA16 PRO 27 HA 0.01 0.02 0.42 -0.51 4.44 4.39 2dbfA16 PRO 27 HB2 0.02 -0.03 0.24 -0.04 2.28 2.47 2dbfA16 PRO 27 HB3 0.06 0.03 0.17 -0.04 2.02 2.23 2dbfA16 PRO 27 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 2dbfA16 PRO 27 HG3 0.05 0.02 0.14 -0.04 2.03 2.20 2dbfA16 PRO 27 HD2 0.05 0.01 0.19 -0.04 3.68 3.90 2dbfA16 PRO 27 HD3 0.08 0.33 0.35 -0.04 3.65 4.38 2dbfA16 ASP 28 H 0.00 0.81 -0.14 -0.55 8.40 8.53 2dbfA16 ASP 28 HA -0.03 0.23 0.82 -0.75 4.63 4.90 2dbfA16 ASP 28 HB2 -0.01 0.17 -0.11 -0.04 2.71 2.72 2dbfA16 ASP 28 HB3 -0.06 -0.13 -0.18 -0.04 2.70 2.29 2dbfA16 PRO 29 HA -0.07 0.06 0.37 -0.51 4.44 4.29 2dbfA16 PRO 29 HB2 -0.06 0.02 0.09 -0.04 2.28 2.30 2dbfA16 PRO 29 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2dbfA16 PRO 29 HG2 -0.04 0.06 0.09 -0.04 2.03 2.10 2dbfA16 PRO 29 HG3 -0.04 0.06 0.10 -0.04 2.03 2.11 2dbfA16 PRO 29 HD2 -0.05 0.09 0.17 -0.04 3.68 3.86 2dbfA16 PRO 29 HD3 -0.04 0.23 0.23 -0.04 3.65 4.03 2dbfA16 ASP 30 H -0.08 0.14 -0.17 -0.55 8.40 7.74 2dbfA16 ASP 30 HA -0.09 0.17 0.86 -0.75 4.63 4.81 2dbfA16 ASP 30 HB2 -0.10 -0.09 0.12 -0.04 2.71 2.60 2dbfA16 ASP 30 HB3 -0.14 0.35 0.30 -0.04 2.70 3.17 2dbfA16 LYS 31 H -0.09 0.38 -0.59 -0.55 8.42 7.56 2dbfA16 LYS 31 HA -0.30 0.04 0.34 -0.75 4.32 3.65 2dbfA16 LYS 31 HB2 -0.12 -0.13 -0.23 -0.04 1.87 1.35 2dbfA16 LYS 31 HB3 0.02 0.06 0.19 -0.04 1.79 2.02 2dbfA16 LYS 31 HG2 -1.57 -0.06 0.08 -0.04 1.46 -0.13 2dbfA16 LYS 31 HG3 -0.42 0.16 -0.22 -0.04 1.46 0.93 2dbfA16 LYS 31 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.52 2dbfA16 LYS 31 HD3 0.04 -0.05 0.03 -0.04 1.68 1.66 2dbfA16 LYS 31 HE2 -0.37 0.14 0.01 -0.04 2.99 2.73 2dbfA16 LYS 31 HE3 -0.13 0.02 0.01 -0.04 2.99 2.85 2dbfA16 ASN 32 H -0.02 0.07 0.10 -0.55 8.53 8.14 2dbfA16 ASN 32 HA 0.03 0.60 1.09 -0.75 4.76 5.73 2dbfA16 ASN 32 HB2 -0.13 0.26 0.08 -0.04 2.88 3.05 2dbfA16 ASN 32 HB3 -0.21 -0.14 0.13 -0.04 2.79 2.53 2dbfA16 ASN 32 HD21 -0.06 0.39 0.06 -0.04 7.03 7.38 2dbfA16 ASN 32 HD22 -0.43 -0.00 0.04 -0.04 7.74 7.30 2dbfA16 TRP 33 H 0.04 0.48 0.18 -0.55 7.97 8.13 2dbfA16 TRP 33 HA 0.02 0.06 0.38 -0.75 4.62 4.33 2dbfA16 TRP 33 HB2 -0.02 -0.01 -0.09 -0.04 3.23 3.07 2dbfA16 TRP 33 HB3 0.02 0.05 0.02 -0.04 3.23 3.28 2dbfA16 TRP 33 HD1 0.03 0.29 -0.03 -0.04 7.22 7.48 2dbfA16 TRP 33 HE1 0.03 0.12 0.02 -0.04 10.20 10.33 2dbfA16 TRP 33 HE3 0.06 -0.03 -0.50 -0.04 7.59 7.07 2dbfA16 TRP 33 HZ2 0.05 0.10 -0.01 -0.04 7.44 7.54 2dbfA16 TRP 33 HZ3 0.22 0.05 -0.04 -0.04 7.13 7.32 2dbfA16 TRP 33 HH2 0.08 0.05 -0.03 -0.04 7.19 7.25 2dbfA16 ALA 34 H -1.37 0.17 -0.18 -0.55 8.40 6.47 2dbfA16 ALA 34 HA -0.19 0.08 0.35 -0.75 4.34 3.83 2dbfA16 ALA 34 HB3 -0.91 0.05 0.02 -0.04 1.41 0.52 2dbfA16 THR 35 H -0.23 0.14 -0.35 -0.55 8.28 7.30 2dbfA16 THR 35 HA -0.08 0.07 0.42 -0.75 4.39 4.05 2dbfA16 THR 35 HB -0.03 0.06 0.09 -0.04 4.32 4.40 2dbfA16 THR 35 HG23 -0.04 0.04 0.04 -0.04 1.22 1.22 2dbfA16 LEU 36 H 0.02 0.42 -0.21 -0.55 8.37 8.05 2dbfA16 LEU 36 HA 0.02 0.07 0.36 -0.75 4.35 4.04 2dbfA16 LEU 36 HB2 0.08 0.04 0.02 -0.04 1.64 1.74 2dbfA16 LEU 36 HB3 0.07 0.13 0.07 -0.04 1.64 1.88 2dbfA16 LEU 36 HG -0.06 -0.05 -0.18 -0.04 1.64 1.30 2dbfA16 LEU 36 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 2dbfA16 LEU 36 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 2dbfA16 ALA 37 H 0.06 0.41 -0.45 -0.55 8.40 7.87 2dbfA16 ALA 37 HA 0.02 0.01 0.34 -0.75 4.34 3.96 2dbfA16 ALA 37 HB3 0.22 0.07 -0.02 -0.04 1.41 1.65 2dbfA16 GLN 38 H 0.02 0.45 -0.22 -0.55 8.47 8.17 2dbfA16 GLN 38 HA 0.03 -0.09 0.42 -0.75 4.36 3.96 2dbfA16 GLN 38 HB2 -0.01 0.19 0.11 -0.04 2.15 2.40 2dbfA16 GLN 38 HB3 0.00 0.01 0.04 -0.04 2.02 2.03 2dbfA16 GLN 38 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 2dbfA16 GLN 38 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 2dbfA16 GLN 38 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2dbfA16 GLN 38 HE22 -0.05 -0.00 -0.04 -0.04 7.69 7.56 2dbfA16 LYS 39 H -0.01 0.27 -0.38 -0.55 8.42 7.75 2dbfA16 LYS 39 HA -0.00 0.10 0.49 -0.75 4.32 4.15 2dbfA16 LYS 39 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 2dbfA16 LYS 39 HB3 -0.01 -0.06 -0.00 -0.04 1.79 1.68 2dbfA16 LYS 39 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 2dbfA16 LYS 39 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 2dbfA16 LYS 39 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.65 2dbfA16 LYS 39 HD3 -0.00 -0.03 -0.12 -0.04 1.68 1.49 2dbfA16 LYS 39 HE2 -0.01 0.00 -0.07 -0.04 2.99 2.87 2dbfA16 LYS 39 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.84 2dbfA16 LEU 40 H -0.07 0.51 -0.09 -0.55 8.37 8.17 2dbfA16 LEU 40 HA -0.13 0.06 0.51 -0.75 4.35 4.03 2dbfA16 LEU 40 HB2 -0.31 -0.01 0.10 -0.04 1.64 1.38 2dbfA16 LEU 40 HB3 -1.10 -0.07 -0.01 -0.04 1.64 0.42 2dbfA16 LEU 40 HG -0.19 0.15 0.01 -0.04 1.64 1.57 2dbfA16 LEU 40 HD13 -0.40 -0.03 -0.12 -0.04 0.93 0.34 2dbfA16 LEU 40 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.42 2dbfA16 GLY 41 H -0.02 0.40 -0.13 -0.55 8.43 8.13 2dbfA16 GLY 41 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 2dbfA16 GLY 41 HA3 0.08 0.22 0.90 -0.51 4.01 4.70 2dbfA16 LEU 42 H 0.05 0.79 0.20 -0.55 8.37 8.87 2dbfA16 LEU 42 HA 0.15 0.22 0.84 -0.75 4.35 4.80 2dbfA16 LEU 42 HB2 0.18 0.01 0.08 -0.04 1.64 1.86 2dbfA16 LEU 42 HB3 0.46 -0.03 0.09 -0.04 1.64 2.12 2dbfA16 LEU 42 HG 0.14 0.02 -0.34 -0.04 1.64 1.42 2dbfA16 LEU 42 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 2dbfA16 LEU 42 HD23 0.27 0.01 -0.12 -0.04 0.89 1.00 2dbfA16 GLY 43 H 0.07 0.24 -0.32 -0.55 8.43 7.87 2dbfA16 GLY 43 HA2 0.08 0.09 0.34 -0.51 4.01 4.01 2dbfA16 GLY 43 HA3 0.04 0.12 0.23 -0.51 4.01 3.89 2dbfA16 ILE 44 H 0.05 0.15 -0.27 -0.55 8.25 7.63 2dbfA16 ILE 44 HA 0.00 0.13 0.45 -0.75 4.18 4.01 2dbfA16 ILE 44 HB 0.02 0.03 0.06 -0.04 1.89 1.95 2dbfA16 ILE 44 HG12 -0.01 0.00 -0.12 -0.04 1.49 1.32 2dbfA16 ILE 44 HG13 -0.00 0.00 0.09 -0.04 1.21 1.26 2dbfA16 ILE 44 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.83 2dbfA16 ILE 44 HD13 0.01 0.01 -0.01 -0.04 0.88 0.86 2dbfA16 LEU 45 H 0.01 0.16 -0.48 -0.55 8.37 7.51 2dbfA16 LEU 45 HA -0.20 0.19 0.83 -0.75 4.35 4.41 2dbfA16 LEU 45 HB2 -0.08 0.06 0.05 -0.04 1.64 1.62 2dbfA16 LEU 45 HB3 -0.35 -0.02 0.14 -0.04 1.64 1.36 2dbfA16 LEU 45 HG -0.01 -0.11 -0.26 -0.04 1.64 1.22 2dbfA16 LEU 45 HD13 0.09 0.02 -0.04 -0.04 0.93 0.96 2dbfA16 LEU 45 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2dbfA16 ASN 46 H -0.05 0.35 -0.52 -0.55 8.53 7.76 2dbfA16 ASN 46 HA 0.25 0.10 0.53 -0.75 4.76 4.88 2dbfA16 ASN 46 HB2 0.10 0.12 0.17 -0.04 2.88 3.23 2dbfA16 ASN 46 HB3 0.09 0.03 -0.02 -0.04 2.79 2.85 2dbfA16 ASN 46 HD21 0.06 0.02 0.03 -0.04 7.03 7.09 2dbfA16 ASN 46 HD22 0.03 0.12 0.11 -0.04 7.74 7.96 2dbfA16 ASN 47 H -0.07 0.20 -0.14 -0.55 8.53 7.97 2dbfA16 ASN 47 HA 0.06 0.12 0.43 -0.75 4.76 4.61 2dbfA16 ASN 47 HB2 -0.05 0.03 0.00 -0.04 2.88 2.83 2dbfA16 ASN 47 HB3 -0.00 0.05 0.03 -0.04 2.79 2.82 2dbfA16 ASN 47 HD21 -0.04 0.03 0.04 -0.04 7.03 7.02 2dbfA16 ASN 47 HD22 -0.01 0.06 0.03 -0.04 7.74 7.79 2dbfA16 ALA 48 H -0.27 0.08 -0.46 -0.55 8.40 7.21 2dbfA16 ALA 48 HA -0.09 0.11 0.39 -0.75 4.34 4.00 2dbfA16 ALA 48 HB3 -0.28 0.03 0.02 -0.04 1.41 1.14 2dbfA16 PHE 49 H -0.48 0.24 -0.35 -0.55 8.34 7.19 2dbfA16 PHE 49 HA -0.12 0.03 0.40 -0.75 4.62 4.18 2dbfA16 PHE 49 HB2 0.01 0.11 0.06 -0.04 3.15 3.29 2dbfA16 PHE 49 HB3 -0.33 -0.06 0.09 -0.04 3.06 2.73 2dbfA16 PHE 49 HD2 0.10 -0.06 -0.05 -0.04 7.28 7.22 2dbfA16 PHE 49 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.26 2dbfA16 PHE 49 HZ 0.06 -0.08 -0.04 -0.04 7.32 7.23 2dbfA16 ARG 50 H 0.15 0.27 -0.29 -0.55 8.46 8.05 2dbfA16 ARG 50 HA 0.09 0.02 0.35 -0.75 4.34 4.04 2dbfA16 ARG 50 HB2 0.29 0.02 0.14 -0.04 1.90 2.31 2dbfA16 ARG 50 HB3 0.13 0.07 -0.03 -0.04 1.80 1.93 2dbfA16 ARG 50 HG2 0.34 0.02 0.09 -0.04 1.67 2.08 2dbfA16 ARG 50 HG3 0.38 -0.06 0.03 -0.04 1.67 1.97 2dbfA16 ARG 50 HD2 0.12 -0.04 -0.01 -0.04 3.22 3.25 2dbfA16 ARG 50 HD3 0.11 0.05 -0.08 -0.04 3.22 3.26 2dbfA16 LEU 51 H 0.02 0.15 -0.58 -0.55 8.37 7.40 2dbfA16 LEU 51 HA 0.01 0.05 0.47 -0.75 4.35 4.13 2dbfA16 LEU 51 HB2 -0.01 0.13 0.09 -0.04 1.64 1.80 2dbfA16 LEU 51 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 2dbfA16 LEU 51 HG 0.01 0.08 0.02 -0.04 1.64 1.71 2dbfA16 LEU 51 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 2dbfA16 LEU 51 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2dbfA16 SER 52 H -0.02 0.17 -0.24 -0.55 8.46 7.82 2dbfA16 SER 52 HA -0.03 0.04 0.41 -0.75 4.49 4.15 2dbfA16 SER 52 HB2 -0.05 0.04 -0.04 -0.04 3.95 3.85 2dbfA16 SER 52 HB3 -0.06 -0.11 0.00 -0.04 3.93 3.72 2dbfA16 PRO 53 HA -0.06 0.12 0.38 -0.51 4.44 4.36 2dbfA16 PRO 53 HB2 -0.09 -0.09 0.10 -0.04 2.28 2.17 2dbfA16 PRO 53 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2dbfA16 PRO 53 HG2 -0.05 0.00 0.09 -0.04 2.03 2.03 2dbfA16 PRO 53 HG3 -0.04 0.08 0.11 -0.04 2.03 2.14 2dbfA16 PRO 53 HD2 -0.06 0.02 0.16 -0.04 3.68 3.75 2dbfA16 PRO 53 HD3 -0.04 0.18 0.21 -0.04 3.65 3.95 2dbfA16 ALA 54 H -0.15 0.08 -0.15 -0.55 8.40 7.64 2dbfA16 ALA 54 HA -0.23 0.32 0.94 -0.75 4.34 4.62 2dbfA16 ALA 54 HB3 -0.21 -0.03 0.09 -0.04 1.41 1.21 2dbfA16 PRO 55 HA -0.42 0.10 0.30 -0.51 4.44 3.91 2dbfA16 PRO 55 HB2 -3.25 -0.09 -0.08 -0.04 2.28 -1.19 2dbfA16 PRO 55 HB3 -1.69 -0.07 -0.29 -0.04 2.02 -0.07 2dbfA16 PRO 55 HG2 -0.75 -0.01 0.01 -0.04 2.03 1.23 2dbfA16 PRO 55 HG3 -0.46 0.43 -0.07 -0.04 2.03 1.90 2dbfA16 PRO 55 HD2 -0.50 0.01 0.18 -0.04 3.68 3.33 2dbfA16 PRO 55 HD3 -0.29 0.58 -0.29 -0.04 3.65 3.61 2dbfA16 SER 56 H -0.71 0.23 -0.26 -0.55 8.46 7.17 2dbfA16 SER 56 HA -0.09 0.05 0.34 -0.75 4.49 4.04 2dbfA16 SER 56 HB2 0.02 0.04 -0.06 -0.04 3.95 3.91 2dbfA16 SER 56 HB3 0.13 0.00 0.01 -0.04 3.93 4.04 2dbfA16 LYS 57 H -0.34 0.19 -0.38 -0.55 8.42 7.34 2dbfA16 LYS 57 HA -0.77 0.07 0.44 -0.75 4.32 3.31 2dbfA16 LYS 57 HB2 -0.53 -0.02 0.10 -0.04 1.87 1.38 2dbfA16 LYS 57 HB3 -0.34 0.08 0.10 -0.04 1.79 1.58 2dbfA16 LYS 57 HG2 -0.36 0.02 -0.07 -0.04 1.46 1.01 2dbfA16 LYS 57 HG3 -0.89 -0.04 0.02 -0.04 1.46 0.51 2dbfA16 LYS 57 HD2 -0.44 0.01 -0.02 -0.04 1.69 1.19 2dbfA16 LYS 57 HD3 -1.09 -0.01 -0.01 -0.04 1.68 0.53 2dbfA16 LYS 57 HE2 -0.28 -0.01 0.01 -0.04 2.99 2.68 2dbfA16 LYS 57 HE3 -0.19 0.02 -0.01 -0.04 2.99 2.76 2dbfA16 THR 58 H -0.28 0.57 -0.02 -0.55 8.28 8.00 2dbfA16 THR 58 HA -0.11 0.03 0.36 -0.75 4.39 3.91 2dbfA16 THR 58 HB -0.09 0.09 0.03 -0.04 4.32 4.32 2dbfA16 THR 58 HG23 0.21 -0.00 -0.06 -0.04 1.22 1.33 2dbfA16 LEU 59 H -0.46 0.39 -0.56 -0.55 8.37 7.19 2dbfA16 LEU 59 HA -1.06 0.03 0.36 -0.75 4.35 2.92 2dbfA16 LEU 59 HB2 -0.47 0.15 0.09 -0.04 1.64 1.37 2dbfA16 LEU 59 HB3 -0.17 0.15 0.06 -0.04 1.64 1.63 2dbfA16 LEU 59 HG -0.19 -0.08 -0.07 -0.04 1.64 1.26 2dbfA16 LEU 59 HD13 -0.20 0.01 -0.04 -0.04 0.93 0.66 2dbfA16 LEU 59 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 2dbfA16 MET 60 H -0.06 0.43 -0.22 -0.55 8.47 8.08 2dbfA16 MET 60 HA 0.11 0.01 0.41 -0.75 4.52 4.29 2dbfA16 MET 60 HB2 0.20 0.19 0.11 -0.04 2.15 2.60 2dbfA16 MET 60 HB3 0.13 -0.03 -0.03 -0.04 2.03 2.06 2dbfA16 MET 60 HG2 0.14 0.07 0.02 -0.04 2.63 2.83 2dbfA16 MET 60 HG3 0.17 -0.00 -0.00 -0.04 2.56 2.68 2dbfA16 MET 60 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.98 2dbfA16 ASP 61 H -0.04 0.33 -0.35 -0.55 8.40 7.79 2dbfA16 ASP 61 HA 0.03 0.06 0.42 -0.75 4.63 4.38 2dbfA16 ASP 61 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 2dbfA16 ASP 61 HB3 0.02 0.05 -0.04 -0.04 2.70 2.68 2dbfA16 ASN 62 H 0.03 0.47 -0.23 -0.55 8.53 8.24 2dbfA16 ASN 62 HA 0.11 0.11 0.61 -0.75 4.76 4.83 2dbfA16 ASN 62 HB2 0.21 0.12 0.15 -0.04 2.88 3.32 2dbfA16 ASN 62 HB3 0.29 -0.04 -0.04 -0.04 2.79 2.95 2dbfA16 ASN 62 HD21 0.17 0.18 -0.01 -0.04 7.03 7.33 2dbfA16 ASN 62 HD22 0.21 -0.03 -0.06 -0.04 7.74 7.82 2dbfA16 TYR 63 H 0.16 0.66 -0.00 -0.55 8.29 8.56 2dbfA16 TYR 63 HA 0.05 0.05 0.35 -0.75 4.56 4.25 2dbfA16 TYR 63 HB2 0.01 0.13 0.09 -0.04 3.06 3.25 2dbfA16 TYR 63 HB3 0.01 0.03 0.03 -0.04 2.98 3.01 2dbfA16 TYR 63 HD2 0.03 0.04 -0.04 -0.04 7.15 7.13 2dbfA16 TYR 63 HE2 0.02 0.12 0.01 -0.04 6.85 6.96 2dbfA16 GLU 64 H 0.07 0.33 -0.60 -0.55 8.60 7.87 2dbfA16 GLU 64 HA -0.11 0.01 0.20 -0.75 4.29 3.63 2dbfA16 GLU 64 HB2 0.02 0.10 0.02 -0.04 2.09 2.19 2dbfA16 GLU 64 HB3 0.01 0.12 -0.03 -0.04 1.99 2.05 2dbfA16 GLU 64 HG2 -0.02 0.04 -0.19 -0.04 2.34 2.13 2dbfA16 GLU 64 HG3 -0.03 -0.12 -0.07 -0.04 2.34 2.08 2dbfA16 VAL 65 H 0.03 0.23 -0.38 -0.55 8.24 7.57 2dbfA16 VAL 65 HA 0.00 0.03 0.34 -0.75 4.13 3.75 2dbfA16 VAL 65 HB 0.05 0.10 0.11 -0.04 2.12 2.33 2dbfA16 VAL 65 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.92 2dbfA16 VAL 65 HG23 0.04 -0.02 0.13 -0.04 0.95 1.05 2dbfA16 SER 66 H 0.00 0.26 -0.35 -0.55 8.46 7.83 2dbfA16 SER 66 HA 0.00 0.09 0.51 -0.75 4.49 4.33 2dbfA16 SER 66 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 2dbfA16 SER 66 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2dbfA16 GLY 67 H -0.14 0.20 -0.43 -0.55 8.43 7.51 2dbfA16 GLY 67 HA2 -0.08 -0.04 0.17 -0.51 4.01 3.55 2dbfA16 GLY 67 HA3 -0.12 0.22 0.46 -0.51 4.01 4.06 2dbfA16 GLY 68 H -0.54 0.19 0.07 -0.55 8.43 7.60 2dbfA16 GLY 68 HA2 -1.17 0.00 0.33 -0.51 4.01 2.67 2dbfA16 GLY 68 HA3 -0.32 0.04 0.37 -0.51 4.01 3.60 2dbfA16 THR 69 H -0.20 0.24 0.12 -0.55 8.28 7.89 2dbfA16 THR 69 HA -0.03 0.02 0.97 -0.75 4.39 4.59 2dbfA16 THR 69 HB 0.05 -0.15 0.06 -0.04 4.32 4.24 2dbfA16 THR 69 HG23 0.00 0.01 0.00 -0.04 1.22 1.19 2dbfA16 VAL 70 H 0.01 0.24 0.09 -0.55 8.24 8.03 2dbfA16 VAL 70 HA 0.04 0.11 0.39 -0.75 4.13 3.92 2dbfA16 VAL 70 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 2dbfA16 VAL 70 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 2dbfA16 VAL 70 HG23 0.00 -0.02 0.03 -0.04 0.95 0.92 2dbfA16 ARG 71 H 0.02 0.11 -0.10 -0.55 8.46 7.94 2dbfA16 ARG 71 HA 0.02 0.12 0.37 -0.75 4.34 4.10 2dbfA16 ARG 71 HB2 0.02 -0.05 0.06 -0.04 1.90 1.90 2dbfA16 ARG 71 HB3 0.03 0.09 -0.09 -0.04 1.80 1.79 2dbfA16 ARG 71 HG2 0.01 0.02 0.02 -0.04 1.67 1.68 2dbfA16 ARG 71 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2dbfA16 ARG 71 HD2 0.01 0.03 -0.02 -0.04 3.22 3.20 2dbfA16 ARG 71 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2dbfA16 GLU 72 H 0.07 0.05 -0.51 -0.55 8.60 7.66 2dbfA16 GLU 72 HA 0.06 0.14 0.48 -0.75 4.29 4.21 2dbfA16 GLU 72 HB2 0.18 -0.01 0.15 -0.04 2.09 2.37 2dbfA16 GLU 72 HB3 0.18 0.07 0.01 -0.04 1.99 2.21 2dbfA16 GLU 72 HG2 0.07 -0.04 -0.02 -0.04 2.34 2.31 2dbfA16 GLU 72 HG3 0.12 -0.01 0.04 -0.04 2.34 2.45 2dbfA16 LEU 73 H 0.10 0.33 -0.15 -0.55 8.37 8.10 2dbfA16 LEU 73 HA 0.02 0.07 0.45 -0.75 4.35 4.13 2dbfA16 LEU 73 HB2 0.11 0.02 0.09 -0.04 1.64 1.82 2dbfA16 LEU 73 HB3 0.04 0.09 0.12 -0.04 1.64 1.85 2dbfA16 LEU 73 HG -0.01 -0.03 -0.09 -0.04 1.64 1.46 2dbfA16 LEU 73 HD13 -0.00 -0.00 -0.03 -0.04 0.93 0.86 2dbfA16 LEU 73 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 2dbfA16 VAL 74 H 0.03 0.56 -0.10 -0.55 8.24 8.18 2dbfA16 VAL 74 HA 0.01 0.02 0.43 -0.75 4.13 3.84 2dbfA16 VAL 74 HB 0.02 0.07 0.06 -0.04 2.12 2.23 2dbfA16 VAL 74 HG13 0.01 -0.00 0.00 -0.04 0.97 0.94 2dbfA16 VAL 74 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 2dbfA16 GLU 75 H 0.03 0.34 -0.31 -0.55 8.60 8.11 2dbfA16 GLU 75 HA 0.02 0.08 0.52 -0.75 4.29 4.16 2dbfA16 GLU 75 HB2 0.03 0.23 0.23 -0.04 2.09 2.54 2dbfA16 GLU 75 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2dbfA16 GLU 75 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2dbfA16 GLU 75 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2dbfA16 ALA 76 H 0.02 0.58 -0.11 -0.55 8.40 8.35 2dbfA16 ALA 76 HA 0.02 0.06 0.40 -0.75 4.34 4.06 2dbfA16 ALA 76 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 2dbfA16 LEU 77 H 0.03 0.48 -0.31 -0.55 8.37 8.03 2dbfA16 LEU 77 HA 0.18 0.01 0.40 -0.75 4.35 4.19 2dbfA16 LEU 77 HB2 0.04 0.17 0.11 -0.04 1.64 1.92 2dbfA16 LEU 77 HB3 0.12 -0.11 0.03 -0.04 1.64 1.64 2dbfA16 LEU 77 HG -0.00 0.13 0.06 -0.04 1.64 1.78 2dbfA16 LEU 77 HD13 -0.05 -0.06 -0.25 -0.04 0.93 0.53 2dbfA16 LEU 77 HD23 -0.14 -0.03 -0.03 -0.04 0.89 0.65 2dbfA16 ARG 78 H 0.04 0.30 -0.44 -0.55 8.46 7.80 2dbfA16 ARG 78 HA 0.04 0.04 0.53 -0.75 4.34 4.19 2dbfA16 ARG 78 HB2 0.02 0.13 0.24 -0.04 1.90 2.26 2dbfA16 ARG 78 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.75 2dbfA16 ARG 78 HG2 0.02 -0.02 0.06 -0.04 1.67 1.69 2dbfA16 ARG 78 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 2dbfA16 ARG 78 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2dbfA16 ARG 78 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2dbfA16 GLN 79 H 0.02 0.43 -0.13 -0.55 8.47 8.24 2dbfA16 GLN 79 HA 0.00 0.03 0.38 -0.75 4.36 4.02 2dbfA16 GLN 79 HB2 0.01 0.12 0.18 -0.04 2.15 2.42 2dbfA16 GLN 79 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 2dbfA16 GLN 79 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 2dbfA16 GLN 79 HG3 0.01 0.14 0.00 -0.04 2.39 2.50 2dbfA16 GLN 79 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.83 2dbfA16 GLN 79 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 2dbfA16 MET 80 H 0.02 0.23 -0.37 -0.55 8.47 7.81 2dbfA16 MET 80 HA -0.04 0.08 0.60 -0.75 4.52 4.40 2dbfA16 MET 80 HB2 0.05 -0.01 0.06 -0.04 2.15 2.20 2dbfA16 MET 80 HB3 -0.11 0.09 -0.14 -0.04 2.03 1.83 2dbfA16 MET 80 HG2 -0.01 -0.05 -0.09 -0.04 2.63 2.43 2dbfA16 MET 80 HG3 0.01 0.01 -0.12 -0.04 2.56 2.42 2dbfA16 MET 80 HE3 0.20 -0.00 -0.16 -0.04 2.10 2.09 2dbfA16 GLY 81 H -0.01 0.22 -0.06 -0.55 8.43 8.04 2dbfA16 GLY 81 HA2 -0.04 0.05 0.27 -0.51 4.01 3.79 2dbfA16 GLY 81 HA3 -0.10 0.18 0.96 -0.51 4.01 4.54 2dbfA16 TYR 82 H 0.07 0.76 0.33 -0.55 8.29 8.91 2dbfA16 TYR 82 HA -0.00 0.10 0.84 -0.75 4.56 4.75 2dbfA16 TYR 82 HB2 -0.01 0.16 0.24 -0.04 3.06 3.41 2dbfA16 TYR 82 HB3 -0.01 -0.28 0.01 -0.04 2.98 2.66 2dbfA16 TYR 82 HD2 -0.00 -0.10 0.05 -0.04 7.15 7.05 2dbfA16 TYR 82 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2dbfA16 THR 83 H 0.14 0.15 0.25 -0.55 8.28 8.27 2dbfA16 THR 83 HA 0.05 0.25 0.91 -0.75 4.39 4.85 2dbfA16 THR 83 HB 0.04 0.00 0.09 -0.04 4.32 4.41 2dbfA16 THR 83 HG23 0.02 0.01 -0.01 -0.04 1.22 1.20 2dbfA16 GLU 84 H 0.12 0.06 0.20 -0.55 8.60 8.43 2dbfA16 GLU 84 HA 0.02 0.20 0.60 -0.75 4.29 4.36 2dbfA16 GLU 84 HB2 0.05 0.04 0.12 -0.04 2.09 2.27 2dbfA16 GLU 84 HB3 0.06 0.02 0.06 -0.04 1.99 2.09 2dbfA16 GLU 84 HG2 0.02 0.05 -0.01 -0.04 2.34 2.36 2dbfA16 GLU 84 HG3 0.00 -0.02 0.02 -0.04 2.34 2.31 2dbfA16 ALA 85 H 0.06 0.02 -0.13 -0.55 8.40 7.80 2dbfA16 ALA 85 HA -0.11 0.16 0.44 -0.75 4.34 4.08 2dbfA16 ALA 85 HB3 -0.31 0.04 0.01 -0.04 1.41 1.10 2dbfA16 ILE 86 H 0.02 0.10 -0.42 -0.55 8.25 7.40 2dbfA16 ILE 86 HA -0.01 0.07 0.42 -0.75 4.18 3.91 2dbfA16 ILE 86 HB 0.02 0.09 0.01 -0.04 1.89 1.98 2dbfA16 ILE 86 HG12 0.03 -0.04 0.02 -0.04 1.49 1.45 2dbfA16 ILE 86 HG13 0.06 -0.06 -0.08 -0.04 1.21 1.10 2dbfA16 ILE 86 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.89 2dbfA16 ILE 86 HD13 0.04 -0.00 0.01 -0.04 0.88 0.89 2dbfA16 GLU 87 H 0.00 0.24 -0.39 -0.55 8.60 7.90 2dbfA16 GLU 87 HA -0.00 0.06 0.36 -0.75 4.29 3.95 2dbfA16 GLU 87 HB2 -0.00 0.09 0.09 -0.04 2.09 2.22 2dbfA16 GLU 87 HB3 -0.00 -0.00 0.03 -0.04 1.99 1.98 2dbfA16 GLU 87 HG2 0.01 -0.03 0.11 -0.04 2.34 2.39 2dbfA16 GLU 87 HG3 0.01 0.02 0.10 -0.04 2.34 2.44 2dbfA16 VAL 88 H -0.03 0.22 -0.61 -0.55 8.24 7.27 2dbfA16 VAL 88 HA -0.03 0.07 0.39 -0.75 4.13 3.81 2dbfA16 VAL 88 HB -0.06 0.13 0.11 -0.04 2.12 2.26 2dbfA16 VAL 88 HG13 -0.06 0.03 0.06 -0.04 0.97 0.96 2dbfA16 VAL 88 HG23 -0.05 -0.01 0.08 -0.04 0.95 0.93 2dbfA16 ILE 89 H -0.03 0.28 -0.20 -0.55 8.25 7.75 2dbfA16 ILE 89 HA -0.03 -0.01 0.49 -0.75 4.18 3.88 2dbfA16 ILE 89 HB -0.01 0.11 0.13 -0.04 1.89 2.07 2dbfA16 ILE 89 HG12 -0.03 -0.06 -0.01 -0.04 1.49 1.34 2dbfA16 ILE 89 HG13 -0.04 0.05 0.07 -0.04 1.21 1.25 2dbfA16 ILE 89 HG23 -0.01 -0.02 -0.03 -0.04 0.93 0.83 2dbfA16 ILE 89 HD13 -0.02 -0.01 -0.07 -0.04 0.88 0.73 2dbfA16 GLN 90 H -0.01 0.45 -0.04 -0.55 8.47 8.33 2dbfA16 GLN 90 HA -0.00 0.24 0.52 -0.75 4.36 4.36 2dbfA16 GLN 90 HB2 -0.00 -0.00 0.08 -0.04 2.15 2.19 2dbfA16 GLN 90 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 2dbfA16 GLN 90 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.32 2dbfA16 GLN 90 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 2dbfA16 GLN 90 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.86 2dbfA16 GLN 90 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2dbfA16 ALA 91 H -0.01 0.46 -0.26 -0.55 8.40 8.05 2dbfA16 ALA 91 HA -0.01 -0.01 0.35 -0.75 4.34 3.92 2dbfA16 ALA 91 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 2dbfA16 ALA 92 H -0.01 0.19 -0.55 -0.55 8.40 7.49 2dbfA16 ALA 92 HA -0.01 0.05 0.66 -0.75 4.34 4.29 2dbfA16 ALA 92 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.51 2dbfA16 SER 93 H -0.01 0.40 0.22 -0.55 8.46 8.52 2dbfA16 SER 93 HA -0.01 0.19 0.92 -0.75 4.49 4.84 2dbfA16 SER 93 HB2 -0.01 -0.08 0.08 -0.04 3.95 3.90 2dbfA16 SER 93 HB3 -0.00 -0.04 -0.05 -0.04 3.93 3.79 2dbfA16 SER 94 H -0.00 0.21 0.18 -0.55 8.46 8.30 2dbfA16 SER 94 HA -0.00 0.07 0.66 -0.75 4.49 4.46 2dbfA16 SER 94 HB2 -0.00 -0.00 -0.10 -0.04 3.95 3.80 2dbfA16 SER 94 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 2dbfA16 SER 95 H 0.00 0.27 0.19 -0.55 8.46 8.37 2dbfA16 SER 95 HA 0.00 0.15 0.53 -0.75 4.49 4.42 2dbfA16 SER 95 HB2 0.00 -0.07 -0.18 -0.04 3.95 3.66 2dbfA16 SER 95 HB3 0.00 -0.07 0.07 -0.04 3.93 3.89 2dbfA16 GLY 96 H 0.00 0.21 0.14 -0.55 8.43 8.24 2dbfA16 GLY 96 HA2 0.00 0.10 0.44 -0.51 4.01 4.04 2dbfA16 GLY 96 HA3 0.00 0.10 0.29 -0.51 4.01 3.90 2dbfA16 PRO 97 HA 0.00 0.03 0.51 -0.51 4.44 4.47 2dbfA16 PRO 97 HB2 0.00 0.07 0.19 -0.04 2.28 2.51 2dbfA16 PRO 97 HB3 0.00 0.01 0.12 -0.04 2.02 2.11 2dbfA16 PRO 97 HG2 0.00 0.07 0.16 -0.04 2.03 2.22 2dbfA16 PRO 97 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2dbfA16 PRO 97 HD2 0.00 0.15 0.17 -0.04 3.68 3.96 2dbfA16 PRO 97 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 2dbfA16 SER 98 H 0.00 0.33 0.25 -0.55 8.46 8.50 2dbfA16 SER 98 HA 0.00 0.23 0.87 -0.75 4.49 4.84 2dbfA16 SER 98 HB2 0.00 0.00 0.13 -0.04 3.95 4.05 2dbfA16 SER 98 HB3 0.00 -0.02 -0.16 -0.04 3.93 3.71 2dbfA16 SER 99 H 0.00 0.10 -0.09 -0.55 8.46 7.92 2dbfA16 SER 99 HA 0.00 0.25 0.84 -0.75 4.49 4.83 2dbfA16 SER 99 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2dbfA16 SER 99 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 2dbfA16 GLY 100 H 0.00 0.20 0.05 -0.55 8.43 8.13 2dbfA16 GLY 100 HA2 0.00 0.05 0.17 -0.51 4.01 3.72 2dbfA16 GLY 100 HA3 0.00 0.28 0.75 -0.51 4.01 4.53