============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 14 0.840 -5.856 -14.272 -2.140 -99.200 -91.000 TYR 17 0.840 0.906 -8.923 2.718 -99.200 -91.000 PHE 72 1.000 10.629 -4.499 2.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmcA17 ALA 1 HA 0.00 -0.01 0.19 -0.75 4.34 3.77 2fmcA17 ALA 1 HB3 0.00 -0.03 -0.06 -0.04 1.41 1.28 2fmcA17 THR 2 H 0.00 0.57 0.18 -0.55 8.28 8.48 2fmcA17 THR 2 HA 0.00 0.17 0.94 -0.75 4.39 4.75 2fmcA17 THR 2 HB 0.01 -0.12 0.14 -0.04 4.32 4.31 2fmcA17 THR 2 HG23 0.01 -0.02 0.01 -0.04 1.22 1.17 2fmcA17 THR 3 H 0.00 0.27 0.03 -0.55 8.28 8.04 2fmcA17 THR 3 HA 0.00 0.12 0.74 -0.75 4.39 4.50 2fmcA17 THR 3 HB 0.00 -0.04 -0.01 -0.04 4.32 4.23 2fmcA17 THR 3 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.97 2fmcA17 ILE 4 H -0.00 0.95 0.34 -0.55 8.25 8.99 2fmcA17 ILE 4 HA 0.00 0.07 0.66 -0.75 4.18 4.16 2fmcA17 ILE 4 HB -0.01 0.03 -0.01 -0.04 1.89 1.85 2fmcA17 ILE 4 HG12 0.01 -0.00 -0.22 -0.04 1.49 1.23 2fmcA17 ILE 4 HG13 0.00 0.13 -0.08 -0.04 1.21 1.22 2fmcA17 ILE 4 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.74 2fmcA17 ILE 4 HD13 -0.00 -0.04 -0.21 -0.04 0.88 0.59 2fmcA17 GLY 5 H 0.00 0.22 0.23 -0.55 8.43 8.34 2fmcA17 GLY 5 HA2 -0.00 0.14 0.54 -0.51 4.01 4.18 2fmcA17 GLY 5 HA3 0.00 0.04 0.38 -0.51 4.01 3.92 2fmcA17 PRO 6 HA 0.01 0.21 0.38 -0.51 4.44 4.54 2fmcA17 PRO 6 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 2fmcA17 PRO 6 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2fmcA17 PRO 6 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2fmcA17 PRO 6 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2fmcA17 PRO 6 HD2 0.00 0.10 0.23 -0.04 3.68 3.98 2fmcA17 PRO 6 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2fmcA17 ASN 7 H 0.01 0.07 -0.26 -0.55 8.53 7.80 2fmcA17 ASN 7 HA 0.01 0.17 0.51 -0.75 4.76 4.70 2fmcA17 ASN 7 HB2 0.00 -0.05 0.02 -0.04 2.88 2.81 2fmcA17 ASN 7 HB3 0.01 0.06 -0.01 -0.04 2.79 2.80 2fmcA17 ASN 7 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.97 2fmcA17 ASN 7 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 2fmcA17 THR 8 H 0.01 0.05 -0.53 -0.55 8.28 7.26 2fmcA17 THR 8 HA 0.01 0.13 0.60 -0.75 4.39 4.38 2fmcA17 THR 8 HB 0.01 0.08 0.19 -0.04 4.32 4.56 2fmcA17 THR 8 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 2fmcA17 CYS 9 H 0.02 0.32 -0.08 -0.55 8.50 8.21 2fmcA17 CYS 9 HA 0.02 0.09 0.60 -0.75 4.58 4.53 2fmcA17 CYS 9 HB2 0.02 -0.05 -0.37 -0.04 2.97 2.53 2fmcA17 CYS 9 HB3 0.04 -0.03 -0.06 -0.04 2.97 2.89 2fmcA17 SER 10 H 0.04 0.17 -0.14 -0.55 8.46 7.98 2fmcA17 SER 10 HA 0.08 0.35 0.57 -0.75 4.49 4.73 2fmcA17 SER 10 HB2 0.03 0.09 0.18 -0.04 3.95 4.21 2fmcA17 SER 10 HB3 0.04 -0.05 0.21 -0.04 3.93 4.08 2fmcA17 ILE 11 H 0.15 0.17 -0.07 -0.55 8.25 7.95 2fmcA17 ILE 11 HA 0.09 0.22 0.74 -0.75 4.18 4.48 2fmcA17 ILE 11 HB 0.45 0.01 0.04 -0.04 1.89 2.35 2fmcA17 ILE 11 HG12 0.04 0.03 -0.11 -0.04 1.49 1.41 2fmcA17 ILE 11 HG13 0.09 -0.00 -0.07 -0.04 1.21 1.18 2fmcA17 ILE 11 HG23 0.10 0.04 0.05 -0.04 0.93 1.07 2fmcA17 ILE 11 HD13 -0.15 0.03 -0.08 -0.04 0.88 0.63 2fmcA17 ASP 12 H 0.20 0.14 0.05 -0.55 8.40 8.24 2fmcA17 ASP 12 HA 0.00 0.06 0.38 -0.75 4.63 4.32 2fmcA17 ASP 12 HB2 0.05 -0.01 0.12 -0.04 2.71 2.83 2fmcA17 ASP 12 HB3 -0.06 0.02 0.14 -0.04 2.70 2.77 2fmcA17 ASP 13 H -0.03 0.27 0.29 -0.55 8.40 8.38 2fmcA17 ASP 13 HA -0.04 0.03 0.27 -0.75 4.63 4.14 2fmcA17 ASP 13 HB2 -0.11 -0.06 -0.22 -0.04 2.71 2.28 2fmcA17 ASP 13 HB3 -0.20 0.06 0.18 -0.04 2.70 2.70 2fmcA17 TYR 14 H 0.08 0.29 -0.56 -0.55 8.29 7.54 2fmcA17 TYR 14 HA 0.04 0.26 0.60 -0.75 4.56 4.70 2fmcA17 TYR 14 HB2 0.02 -0.26 -0.30 -0.04 3.06 2.48 2fmcA17 TYR 14 HB3 0.03 0.01 -0.32 -0.04 2.98 2.66 2fmcA17 TYR 14 HD2 0.01 -0.14 -0.46 -0.04 7.15 6.53 2fmcA17 TYR 14 HE2 -0.01 0.03 -0.30 -0.04 6.85 6.54 2fmcA17 LYS 15 H 0.25 0.50 0.17 -0.55 8.42 8.78 2fmcA17 LYS 15 HA 0.10 0.27 0.91 -0.75 4.32 4.84 2fmcA17 LYS 15 HB2 0.05 0.04 0.00 -0.04 1.87 1.92 2fmcA17 LYS 15 HB3 0.06 -0.02 0.04 -0.04 1.79 1.83 2fmcA17 LYS 15 HG2 0.27 0.36 0.26 -0.04 1.46 2.32 2fmcA17 LYS 15 HG3 0.22 -0.10 0.00 -0.04 1.46 1.55 2fmcA17 LYS 15 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 2fmcA17 LYS 15 HD3 0.08 -0.02 -0.19 -0.04 1.68 1.50 2fmcA17 LYS 15 HE2 0.03 0.07 0.09 -0.04 2.99 3.14 2fmcA17 LYS 15 HE3 0.12 0.06 0.16 -0.04 2.99 3.29 2fmcA17 PRO 16 HA 0.11 0.30 0.62 -0.51 4.44 4.96 2fmcA17 PRO 16 HB2 0.00 -0.05 0.02 -0.04 2.28 2.21 2fmcA17 PRO 16 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 2fmcA17 PRO 16 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2fmcA17 PRO 16 HG3 0.03 0.35 0.22 -0.04 2.03 2.59 2fmcA17 PRO 16 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 2fmcA17 PRO 16 HD3 0.04 0.21 0.36 -0.04 3.65 4.23 2fmcA17 TYR 17 H 0.19 0.71 0.44 -0.55 8.29 9.08 2fmcA17 TYR 17 HA 0.02 0.07 0.98 -0.75 4.56 4.88 2fmcA17 TYR 17 HB2 0.01 -0.02 -0.06 -0.04 3.06 2.95 2fmcA17 TYR 17 HB3 0.02 0.01 -0.24 -0.04 2.98 2.73 2fmcA17 TYR 17 HD2 0.02 0.09 -0.51 -0.04 7.15 6.71 2fmcA17 TYR 17 HE2 0.01 0.07 -0.23 -0.04 6.85 6.66 2fmcA17 CYS 18 H 0.05 0.62 0.13 -0.55 8.50 8.75 2fmcA17 CYS 18 HA 0.05 0.27 0.90 -0.75 4.58 5.05 2fmcA17 CYS 18 HB2 0.02 0.00 -0.06 -0.04 2.97 2.89 2fmcA17 CYS 18 HB3 0.03 -0.01 0.12 -0.04 2.97 3.07 2fmcA17 CYS 19 H 0.06 0.76 0.21 -0.55 8.50 8.98 2fmcA17 CYS 19 HA 0.06 0.07 0.60 -0.75 4.58 4.55 2fmcA17 CYS 19 HB2 0.10 -0.03 -0.50 -0.04 2.97 2.49 2fmcA17 CYS 19 HB3 0.04 -0.01 -0.21 -0.04 2.97 2.76 2fmcA17 GLN 20 H 0.03 0.23 0.10 -0.55 8.47 8.29 2fmcA17 GLN 20 HA 0.02 0.11 1.04 -0.75 4.36 4.78 2fmcA17 GLN 20 HB2 0.01 0.07 0.01 -0.04 2.15 2.20 2fmcA17 GLN 20 HB3 0.01 -0.05 0.03 -0.04 2.02 1.98 2fmcA17 GLN 20 HG2 0.01 0.00 0.19 -0.04 2.40 2.57 2fmcA17 GLN 20 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2fmcA17 GLN 20 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 2fmcA17 GLN 20 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 2fmcA17 SER 21 H 0.01 0.19 0.01 -0.55 8.46 8.12 2fmcA17 SER 21 HA 0.01 0.13 0.61 -0.75 4.49 4.49 2fmcA17 SER 21 HB2 0.00 0.03 0.19 -0.04 3.95 4.14 2fmcA17 SER 21 HB3 0.00 0.04 0.02 -0.04 3.93 3.95 2fmcA17 MET 22 H 0.01 0.32 -0.01 -0.55 8.47 8.23 2fmcA17 MET 22 HA 0.00 0.18 0.72 -0.75 4.52 4.67 2fmcA17 MET 22 HB2 0.00 0.03 0.21 -0.04 2.15 2.36 2fmcA17 MET 22 HB3 0.00 0.01 0.12 -0.04 2.03 2.11 2fmcA17 MET 22 HG2 0.01 -0.11 -0.42 -0.04 2.63 2.06 2fmcA17 MET 22 HG3 0.00 0.05 -0.00 -0.04 2.56 2.57 2fmcA17 MET 22 HE3 0.00 -0.01 -0.18 -0.04 2.10 1.88 2fmcA17 SER 23 H -0.00 0.07 0.12 -0.55 8.46 8.11 2fmcA17 SER 23 HA -0.00 0.12 0.54 -0.75 4.49 4.39 2fmcA17 SER 23 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 2fmcA17 SER 23 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2fmcA17 GLY 24 H 0.00 0.16 0.01 -0.55 8.43 8.05 2fmcA17 GLY 24 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2fmcA17 GLY 24 HA3 0.00 0.14 0.39 -0.51 4.01 4.03 2fmcA17 PRO 25 HA 0.00 0.01 0.45 -0.51 4.44 4.40 2fmcA17 PRO 25 HB2 0.00 0.04 0.24 -0.04 2.28 2.52 2fmcA17 PRO 25 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2fmcA17 PRO 25 HG2 0.01 0.10 0.12 -0.04 2.03 2.21 2fmcA17 PRO 25 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 2fmcA17 PRO 25 HD2 0.00 0.15 0.07 -0.04 3.68 3.87 2fmcA17 PRO 25 HD3 0.00 0.13 0.17 -0.04 3.65 3.90 2fmcA17 ALA 26 H 0.00 0.35 0.14 -0.55 8.40 8.34 2fmcA17 ALA 26 HA 0.00 0.11 0.64 -0.75 4.34 4.34 2fmcA17 ALA 26 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.39 2fmcA17 GLY 27 H 0.00 0.15 0.02 -0.55 8.43 8.05 2fmcA17 GLY 27 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2fmcA17 GLY 27 HA3 0.00 0.11 0.45 -0.51 4.01 4.05 2fmcA17 SER 28 H 0.00 -0.03 -0.11 -0.55 8.46 7.77 2fmcA17 SER 28 HA -0.00 0.22 0.37 -0.75 4.49 4.32 2fmcA17 SER 28 HB2 0.00 -0.04 -0.12 -0.04 3.95 3.74 2fmcA17 SER 28 HB3 0.00 0.12 -0.00 -0.04 3.93 4.01 2fmcA17 PRO 29 HA 0.00 0.06 0.43 -0.51 4.44 4.43 2fmcA17 PRO 29 HB2 -0.00 0.02 0.26 -0.04 2.28 2.52 2fmcA17 PRO 29 HB3 -0.00 0.03 0.16 -0.04 2.02 2.17 2fmcA17 PRO 29 HG2 -0.00 0.03 0.11 -0.04 2.03 2.13 2fmcA17 PRO 29 HG3 -0.00 0.10 0.13 -0.04 2.03 2.22 2fmcA17 PRO 29 HD2 -0.00 0.08 0.11 -0.04 3.68 3.83 2fmcA17 PRO 29 HD3 -0.00 0.23 0.28 -0.04 3.65 4.11 2fmcA17 GLY 30 H 0.00 0.71 -0.04 -0.55 8.43 8.55 2fmcA17 GLY 30 HA2 0.00 0.07 0.42 -0.51 4.01 3.99 2fmcA17 GLY 30 HA3 0.00 0.10 0.30 -0.51 4.01 3.90 2fmcA17 LEU 31 H 0.00 0.18 0.20 -0.55 8.37 8.20 2fmcA17 LEU 31 HA 0.00 0.17 0.56 -0.75 4.35 4.33 2fmcA17 LEU 31 HB2 0.00 0.07 0.04 -0.04 1.64 1.71 2fmcA17 LEU 31 HB3 0.00 -0.00 0.09 -0.04 1.64 1.69 2fmcA17 LEU 31 HG 0.00 -0.15 0.21 -0.04 1.64 1.65 2fmcA17 LEU 31 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 2fmcA17 LEU 31 HD23 0.00 0.08 -0.01 -0.04 0.89 0.92 2fmcA17 LEU 32 H 0.00 -0.04 -0.06 -0.55 8.37 7.73 2fmcA17 LEU 32 HA 0.00 0.28 0.80 -0.75 4.35 4.68 2fmcA17 LEU 32 HB2 0.00 0.05 0.08 -0.04 1.64 1.74 2fmcA17 LEU 32 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2fmcA17 LEU 32 HG 0.00 -0.10 -0.08 -0.04 1.64 1.42 2fmcA17 LEU 32 HD13 0.00 0.02 -0.18 -0.04 0.93 0.73 2fmcA17 LEU 32 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 2fmcA17 ASN 33 H 0.00 -0.09 -0.41 -0.55 8.53 7.48 2fmcA17 ASN 33 HA 0.00 0.10 0.42 -0.75 4.76 4.53 2fmcA17 ASN 33 HB2 0.00 0.02 0.07 -0.04 2.88 2.92 2fmcA17 ASN 33 HB3 0.00 0.02 0.00 -0.04 2.79 2.77 2fmcA17 ASN 33 HD21 0.00 0.03 0.04 -0.04 7.03 7.06 2fmcA17 ASN 33 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2fmcA17 LEU 34 H 0.00 0.09 -0.36 -0.55 8.37 7.55 2fmcA17 LEU 34 HA 0.00 0.19 0.77 -0.75 4.35 4.56 2fmcA17 LEU 34 HB2 0.00 0.06 -0.03 -0.04 1.64 1.64 2fmcA17 LEU 34 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.53 2fmcA17 LEU 34 HG 0.00 0.09 -0.02 -0.04 1.64 1.68 2fmcA17 LEU 34 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 2fmcA17 LEU 34 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 2fmcA17 ILE 35 H 0.00 0.12 0.02 -0.55 8.25 7.85 2fmcA17 ILE 35 HA 0.00 0.32 0.96 -0.75 4.18 4.71 2fmcA17 ILE 35 HB 0.00 -0.06 0.14 -0.04 1.89 1.93 2fmcA17 ILE 35 HG12 0.00 -0.07 -0.21 -0.04 1.49 1.17 2fmcA17 ILE 35 HG13 0.00 -0.03 -0.05 -0.04 1.21 1.10 2fmcA17 ILE 35 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 2fmcA17 ILE 35 HD13 0.00 0.04 -0.13 -0.04 0.88 0.75 2fmcA17 PRO 36 HA 0.00 0.01 0.46 -0.51 4.44 4.40 2fmcA17 PRO 36 HB2 0.00 0.00 -0.09 -0.04 2.28 2.16 2fmcA17 PRO 36 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 2fmcA17 PRO 36 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 2fmcA17 PRO 36 HG3 0.00 -0.00 0.01 -0.04 2.03 1.99 2fmcA17 PRO 36 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2fmcA17 PRO 36 HD3 0.00 0.51 0.06 -0.04 3.65 4.18 2fmcA17 VAL 37 H 0.00 0.15 0.20 -0.55 8.24 8.04 2fmcA17 VAL 37 HA 0.00 0.13 0.63 -0.75 4.13 4.14 2fmcA17 VAL 37 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 2fmcA17 VAL 37 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.92 2fmcA17 VAL 37 HG23 0.00 0.02 0.08 -0.04 0.95 1.02 2fmcA17 ASP 38 H 0.00 0.24 0.10 -0.55 8.40 8.19 2fmcA17 ASP 38 HA 0.00 0.13 0.29 -0.75 4.63 4.30 2fmcA17 ASP 38 HB2 0.00 0.19 -0.16 -0.04 2.71 2.71 2fmcA17 ASP 38 HB3 0.00 0.02 -0.24 -0.04 2.70 2.43 2fmcA17 LEU 39 H 0.00 0.17 0.08 -0.55 8.37 8.07 2fmcA17 LEU 39 HA 0.00 0.15 0.62 -0.75 4.35 4.37 2fmcA17 LEU 39 HB2 0.00 -0.01 0.15 -0.04 1.64 1.73 2fmcA17 LEU 39 HB3 0.00 0.07 -0.02 -0.04 1.64 1.64 2fmcA17 LEU 39 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2fmcA17 LEU 39 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2fmcA17 LEU 39 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 2fmcA17 SER 40 H -0.00 0.05 -0.06 -0.55 8.46 7.91 2fmcA17 SER 40 HA -0.00 0.17 0.54 -0.75 4.49 4.45 2fmcA17 SER 40 HB2 -0.00 0.04 0.23 -0.04 3.95 4.18 2fmcA17 SER 40 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 2fmcA17 ALA 41 H 0.00 0.49 -0.56 -0.55 8.40 7.79 2fmcA17 ALA 41 HA -0.00 0.10 0.46 -0.75 4.34 4.15 2fmcA17 ALA 41 HB3 -0.00 -0.02 -0.08 -0.04 1.41 1.28 2fmcA17 SER 42 H -0.00 0.16 -0.12 -0.55 8.46 7.95 2fmcA17 SER 42 HA 0.01 0.15 0.65 -0.75 4.49 4.55 2fmcA17 SER 42 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 2fmcA17 SER 42 HB3 0.02 -0.01 0.07 -0.04 3.93 3.98 2fmcA17 LEU 43 H 0.00 0.31 -0.06 -0.55 8.37 8.07 2fmcA17 LEU 43 HA 0.02 0.17 0.75 -0.75 4.35 4.54 2fmcA17 LEU 43 HB2 -0.04 -0.04 -0.11 -0.04 1.64 1.41 2fmcA17 LEU 43 HB3 -0.07 -0.05 -0.00 -0.04 1.64 1.47 2fmcA17 LEU 43 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 2fmcA17 LEU 43 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.72 2fmcA17 LEU 43 HD23 -0.02 0.07 -0.20 -0.04 0.89 0.71 2fmcA17 GLY 44 H 0.09 0.24 -0.06 -0.55 8.43 8.16 2fmcA17 GLY 44 HA2 0.05 0.08 1.08 -0.51 4.01 4.70 2fmcA17 GLY 44 HA3 0.34 0.03 0.37 -0.51 4.01 4.24 2fmcA17 CYS 45 H 0.10 0.23 0.04 -0.55 8.50 8.32 2fmcA17 CYS 45 HA 0.29 0.13 0.67 -0.75 4.58 4.91 2fmcA17 CYS 45 HB2 0.13 -0.12 -0.31 -0.04 2.97 2.63 2fmcA17 CYS 45 HB3 0.22 0.09 -0.02 -0.04 2.97 3.22 2fmcA17 VAL 46 H 0.17 0.34 0.21 -0.55 8.24 8.41 2fmcA17 VAL 46 HA 0.07 0.14 0.84 -0.75 4.13 4.43 2fmcA17 VAL 46 HB 0.00 0.11 0.07 -0.04 2.12 2.26 2fmcA17 VAL 46 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.00 2fmcA17 VAL 46 HG23 0.07 0.03 0.10 -0.04 0.95 1.11 2fmcA17 VAL 47 H -0.18 0.09 0.17 -0.55 8.24 7.76 2fmcA17 VAL 47 HA -1.02 0.16 0.54 -0.75 4.13 3.06 2fmcA17 VAL 47 HB -0.26 0.07 -0.10 -0.04 2.12 1.80 2fmcA17 VAL 47 HG13 -0.49 0.02 -0.01 -0.04 0.97 0.45 2fmcA17 VAL 47 HG23 -0.13 -0.03 0.08 -0.04 0.95 0.83 2fmcA17 GLY 48 H -0.26 0.93 0.27 -0.55 8.43 8.82 2fmcA17 GLY 48 HA2 -0.06 0.08 0.64 -0.51 4.01 4.16 2fmcA17 GLY 48 HA3 -0.05 -0.00 0.14 -0.51 4.01 3.59 2fmcA17 VAL 49 H -0.05 0.24 0.06 -0.55 8.24 7.94 2fmcA17 VAL 49 HA -0.04 0.01 0.43 -0.75 4.13 3.77 2fmcA17 VAL 49 HB -0.02 0.08 -0.07 -0.04 2.12 2.06 2fmcA17 VAL 49 HG13 -0.03 0.00 0.00 -0.04 0.97 0.90 2fmcA17 VAL 49 HG23 -0.02 0.01 0.08 -0.04 0.95 0.97 2fmcA17 ILE 50 H -0.02 0.06 0.18 -0.55 8.25 7.93 2fmcA17 ILE 50 HA -0.01 0.29 0.37 -0.75 4.18 4.08 2fmcA17 ILE 50 HB -0.01 -0.04 0.21 -0.04 1.89 2.01 2fmcA17 ILE 50 HG12 -0.00 -0.06 0.08 -0.04 1.49 1.46 2fmcA17 ILE 50 HG13 -0.01 0.07 -0.02 -0.04 1.21 1.21 2fmcA17 ILE 50 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2fmcA17 ILE 50 HD13 -0.01 0.00 0.07 -0.04 0.88 0.90 2fmcA17 GLY 51 H -0.01 0.74 0.43 -0.55 8.43 9.04 2fmcA17 GLY 51 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 2fmcA17 GLY 51 HA3 -0.00 0.16 0.89 -0.51 4.01 4.54 2fmcA17 SER 52 H -0.01 0.43 0.16 -0.55 8.46 8.50 2fmcA17 SER 52 HA -0.00 0.13 0.84 -0.75 4.49 4.71 2fmcA17 SER 52 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2fmcA17 SER 52 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2fmcA17 GLN 53 H -0.00 0.17 0.20 -0.55 8.47 8.29 2fmcA17 GLN 53 HA 0.00 0.30 1.05 -0.75 4.36 4.95 2fmcA17 GLN 53 HB2 0.00 0.01 -0.19 -0.04 2.15 1.93 2fmcA17 GLN 53 HB3 0.00 0.00 -0.15 -0.04 2.02 1.83 2fmcA17 GLN 53 HG2 0.00 -0.03 -0.18 -0.04 2.40 2.15 2fmcA17 GLN 53 HG3 0.00 0.02 -0.11 -0.04 2.39 2.26 2fmcA17 GLN 53 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 2fmcA17 GLN 53 HE22 -0.00 0.05 0.01 -0.04 7.69 7.71 2fmcA17 CYS 54 H 0.00 0.68 0.24 -0.55 8.50 8.87 2fmcA17 CYS 54 HA 0.01 0.13 0.90 -0.75 4.58 4.86 2fmcA17 CYS 54 HB2 0.01 0.14 -0.03 -0.04 2.97 3.06 2fmcA17 CYS 54 HB3 0.01 -0.18 -0.05 -0.04 2.97 2.71 2fmcA17 GLY 55 H 0.01 0.15 0.14 -0.55 8.43 8.18 2fmcA17 GLY 55 HA2 0.00 0.18 0.78 -0.51 4.01 4.46 2fmcA17 GLY 55 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 2fmcA17 ALA 56 H 0.01 -0.10 -0.17 -0.55 8.40 7.59 2fmcA17 ALA 56 HA 0.01 0.15 0.64 -0.75 4.34 4.39 2fmcA17 ALA 56 HB3 0.02 -0.01 -0.19 -0.04 1.41 1.18 2fmcA17 SER 57 H 0.02 0.19 0.15 -0.55 8.46 8.27 2fmcA17 SER 57 HA 0.01 0.17 0.66 -0.75 4.49 4.58 2fmcA17 SER 57 HB2 0.01 0.05 0.04 -0.04 3.95 4.00 2fmcA17 SER 57 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 2fmcA17 VAL 58 H 0.01 0.15 0.17 -0.55 8.24 8.02 2fmcA17 VAL 58 HA 0.04 0.36 1.06 -0.75 4.13 4.84 2fmcA17 VAL 58 HB 0.02 0.02 -0.06 -0.04 2.12 2.06 2fmcA17 VAL 58 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.77 2fmcA17 VAL 58 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 2fmcA17 LYS 59 H 0.08 0.64 0.36 -0.55 8.42 8.94 2fmcA17 LYS 59 HA -0.01 0.23 0.97 -0.75 4.32 4.76 2fmcA17 LYS 59 HB2 0.05 -0.07 -0.09 -0.04 1.87 1.71 2fmcA17 LYS 59 HB3 -0.03 0.02 -0.07 -0.04 1.79 1.67 2fmcA17 LYS 59 HG2 0.02 0.00 -0.50 -0.04 1.46 0.94 2fmcA17 LYS 59 HG3 0.04 -0.03 -0.22 -0.04 1.46 1.21 2fmcA17 LYS 59 HD2 -0.00 -0.04 -0.21 -0.04 1.69 1.40 2fmcA17 LYS 59 HD3 -0.03 0.01 -0.19 -0.04 1.68 1.42 2fmcA17 LYS 59 HE2 -0.02 0.02 -0.16 -0.04 2.99 2.79 2fmcA17 LYS 59 HE3 0.00 0.00 -0.19 -0.04 2.99 2.76 2fmcA17 CYS 60 H -0.09 0.79 0.28 -0.55 8.50 8.94 2fmcA17 CYS 60 HA 0.08 0.37 0.87 -0.75 4.58 5.15 2fmcA17 CYS 60 HB2 -0.19 0.10 0.00 -0.04 2.97 2.84 2fmcA17 CYS 60 HB3 -0.50 -0.10 -0.07 -0.04 2.97 2.26 2fmcA17 CYS 61 H 0.21 0.65 0.17 -0.55 8.50 8.98 2fmcA17 CYS 61 HA 0.09 0.31 1.15 -0.75 4.58 5.37 2fmcA17 CYS 61 HB2 -0.48 -0.06 -0.16 -0.04 2.97 2.22 2fmcA17 CYS 61 HB3 -0.45 -0.04 -0.17 -0.04 2.97 2.26 2fmcA17 LYS 62 H 0.15 1.07 0.41 -0.55 8.42 9.50 2fmcA17 LYS 62 HA 0.06 0.03 0.76 -0.75 4.32 4.41 2fmcA17 LYS 62 HB2 -0.24 0.12 -0.07 -0.04 1.87 1.65 2fmcA17 LYS 62 HB3 -0.14 -0.05 0.08 -0.04 1.79 1.64 2fmcA17 LYS 62 HG2 -0.06 -0.23 0.07 -0.04 1.46 1.20 2fmcA17 LYS 62 HG3 -0.15 0.28 0.16 -0.04 1.46 1.71 2fmcA17 LYS 62 HD2 -0.28 0.05 -0.04 -0.04 1.69 1.39 2fmcA17 LYS 62 HD3 -0.11 -0.04 -0.12 -0.04 1.68 1.37 2fmcA17 LYS 62 HE2 -0.08 -0.03 -0.04 -0.04 2.99 2.80 2fmcA17 LYS 62 HE3 -0.07 -0.05 -0.00 -0.04 2.99 2.83 2fmcA17 ASP 63 H 0.00 0.10 0.11 -0.55 8.40 8.07 2fmcA17 ASP 63 HA -0.01 -0.04 0.35 -0.75 4.63 4.18 2fmcA17 ASP 63 HB2 -0.02 0.14 0.14 -0.04 2.71 2.93 2fmcA17 ASP 63 HB3 -0.01 0.05 0.28 -0.04 2.70 2.97 2fmcA17 ASP 64 H 0.02 0.08 0.01 -0.55 8.40 7.96 2fmcA17 ASP 64 HA -0.02 -0.02 0.74 -0.75 4.63 4.57 2fmcA17 ASP 64 HB2 0.07 -0.24 0.25 -0.04 2.71 2.75 2fmcA17 ASP 64 HB3 0.17 0.04 -0.01 -0.04 2.70 2.85 2fmcA17 VAL 65 H 0.02 0.10 0.15 -0.55 8.24 7.96 2fmcA17 VAL 65 HA -0.02 0.18 0.87 -0.75 4.13 4.40 2fmcA17 VAL 65 HB -0.02 -0.01 -0.24 -0.04 2.12 1.81 2fmcA17 VAL 65 HG13 -0.06 -0.02 0.06 -0.04 0.97 0.90 2fmcA17 VAL 65 HG23 -0.01 -0.09 0.07 -0.04 0.95 0.87 2fmcA17 THR 66 H -0.02 0.17 0.13 -0.55 8.28 8.02 2fmcA17 THR 66 HA -0.01 0.14 0.68 -0.75 4.39 4.45 2fmcA17 THR 66 HB -0.01 0.02 0.00 -0.04 4.32 4.30 2fmcA17 THR 66 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2fmcA17 ASN 67 H -0.01 0.10 0.14 -0.55 8.53 8.21 2fmcA17 ASN 67 HA -0.01 0.23 0.90 -0.75 4.76 5.13 2fmcA17 ASN 67 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.85 2fmcA17 ASN 67 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 2fmcA17 ASN 67 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 2fmcA17 ASN 67 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 2fmcA17 THR 68 H -0.01 0.21 0.04 -0.55 8.28 7.98 2fmcA17 THR 68 HA -0.02 0.13 0.51 -0.75 4.39 4.25 2fmcA17 THR 68 HB -0.00 0.03 0.24 -0.04 4.32 4.55 2fmcA17 THR 68 HG23 -0.01 0.02 0.01 -0.04 1.22 1.20 2fmcA17 GLY 69 H -0.01 0.47 -0.63 -0.55 8.43 7.71 2fmcA17 GLY 69 HA2 0.00 0.16 0.61 -0.51 4.01 4.27 2fmcA17 GLY 69 HA3 0.00 -0.02 0.30 -0.51 4.01 3.79 2fmcA17 ASN 70 H -0.00 0.39 -0.75 -0.55 8.53 7.63 2fmcA17 ASN 70 HA 0.04 0.11 0.65 -0.75 4.76 4.80 2fmcA17 ASN 70 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.85 2fmcA17 ASN 70 HB3 -0.00 0.05 -0.04 -0.04 2.79 2.75 2fmcA17 ASN 70 HD21 -0.06 -0.08 -0.08 -0.04 7.03 6.77 2fmcA17 ASN 70 HD22 -0.03 0.09 -0.28 -0.04 7.74 7.47 2fmcA17 SER 71 H 0.13 0.09 0.11 -0.55 8.46 8.24 2fmcA17 SER 71 HA 0.07 0.13 0.59 -0.75 4.49 4.52 2fmcA17 SER 71 HB2 0.13 0.02 -0.00 -0.04 3.95 4.06 2fmcA17 SER 71 HB3 0.07 0.03 0.08 -0.04 3.93 4.08 2fmcA17 PHE 72 H 0.49 0.02 0.03 -0.55 8.34 8.33 2fmcA17 PHE 72 HA 0.01 0.21 0.77 -0.75 4.62 4.86 2fmcA17 PHE 72 HB2 0.02 -0.02 0.06 -0.04 3.15 3.16 2fmcA17 PHE 72 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.99 2fmcA17 PHE 72 HD2 0.02 -0.12 -0.07 -0.04 7.28 7.07 2fmcA17 PHE 72 HE2 0.02 0.01 -0.30 -0.04 7.38 7.07 2fmcA17 PHE 72 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.21 2fmcA17 LEU 73 H 0.01 0.08 0.05 -0.55 8.37 7.97 2fmcA17 LEU 73 HA -0.18 0.04 0.40 -0.75 4.35 3.86 2fmcA17 LEU 73 HB2 -0.01 -0.08 0.15 -0.04 1.64 1.66 2fmcA17 LEU 73 HB3 0.00 0.38 0.13 -0.04 1.64 2.12 2fmcA17 LEU 73 HG -0.04 0.01 0.04 -0.04 1.64 1.61 2fmcA17 LEU 73 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.90 2fmcA17 LEU 73 HD23 0.12 -0.02 -0.11 -0.04 0.89 0.84 2fmcA17 ILE 74 H -0.22 0.14 0.15 -0.55 8.25 7.77 2fmcA17 ILE 74 HA -0.33 0.11 1.02 -0.75 4.18 4.22 2fmcA17 ILE 74 HB -0.16 -0.05 0.05 -0.04 1.89 1.69 2fmcA17 ILE 74 HG12 -0.65 0.02 -0.15 -0.04 1.49 0.67 2fmcA17 ILE 74 HG13 -0.56 0.11 -0.25 -0.04 1.21 0.47 2fmcA17 ILE 74 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.70 2fmcA17 ILE 74 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.78 2fmcA17 ILE 75 H -0.08 0.45 0.32 -0.55 8.25 8.39 2fmcA17 ILE 75 HA -0.06 0.05 0.86 -0.75 4.18 4.28 2fmcA17 ILE 75 HB -0.14 -0.05 -0.01 -0.04 1.89 1.66 2fmcA17 ILE 75 HG12 -0.09 0.02 -0.28 -0.04 1.49 1.11 2fmcA17 ILE 75 HG13 -0.06 -0.02 -0.04 -0.04 1.21 1.05 2fmcA17 ILE 75 HG23 -0.32 -0.00 -0.11 -0.04 0.93 0.46 2fmcA17 ILE 75 HD13 -0.25 -0.02 -0.29 -0.04 0.88 0.27 2fmcA17 ASN 76 H -0.05 0.43 0.40 -0.55 8.53 8.77 2fmcA17 ASN 76 HA -0.03 0.05 0.51 -0.75 4.76 4.54 2fmcA17 ASN 76 HB2 -0.02 0.23 0.02 -0.04 2.88 3.06 2fmcA17 ASN 76 HB3 -0.02 -0.07 0.05 -0.04 2.79 2.71 2fmcA17 ASN 76 HD21 -0.02 0.63 0.12 -0.04 7.03 7.72 2fmcA17 ASN 76 HD22 -0.02 -0.16 0.01 -0.04 7.74 7.54 2fmcA17 ALA 77 H -0.06 -0.05 -0.60 -0.55 8.40 7.14 2fmcA17 ALA 77 HA -0.05 -0.02 0.12 -0.75 4.34 3.64 2fmcA17 ALA 77 HB3 -0.02 0.05 -0.01 -0.04 1.41 1.38 2fmcA17 ALA 78 H -0.01 0.11 0.12 -0.55 8.40 8.08 2fmcA17 ALA 78 HA 0.00 -0.02 0.43 -0.75 4.34 4.00 2fmcA17 ALA 78 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 2fmcA17 ASN 79 H 0.02 0.92 0.32 -0.55 8.53 9.24 2fmcA17 ASN 79 HA 0.12 0.13 0.98 -0.75 4.76 5.23 2fmcA17 ASN 79 HB2 0.08 -0.05 0.26 -0.04 2.88 3.12 2fmcA17 ASN 79 HB3 0.11 -0.02 0.03 -0.04 2.79 2.87 2fmcA17 ASN 79 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.84 2fmcA17 ASN 79 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 2fmcA17 CYS 80 H 0.06 0.27 -0.01 -0.55 8.50 8.28 2fmcA17 CYS 80 HA -0.04 0.36 0.82 -0.75 4.58 4.97 2fmcA17 CYS 80 HB2 -0.03 -0.07 -0.38 -0.04 2.97 2.45 2fmcA17 CYS 80 HB3 -0.05 -0.03 -0.13 -0.04 2.97 2.72 2fmcA17 VAL 81 H -0.32 0.86 0.32 -0.55 8.24 8.55 2fmcA17 VAL 81 HA -0.12 0.14 0.77 -0.75 4.13 4.17 2fmcA17 VAL 81 HB -0.19 -0.02 0.02 -0.04 2.12 1.90 2fmcA17 VAL 81 HG13 -0.10 0.04 -0.01 -0.04 0.97 0.86 2fmcA17 VAL 81 HG23 -0.80 0.01 -0.06 -0.04 0.95 0.06 2fmcA17 ALA 82 H -0.08 0.13 0.06 -0.55 8.40 7.96 2fmcA17 ALA 82 HA -0.06 0.22 0.66 -0.75 4.34 4.40 2fmcA17 ALA 82 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.35