============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 1 0.840 43.503 14.685 -0.976 -99.200 -91.000 TYR 22 0.840 42.920 30.054 2.407 -99.200 -91.000 PHE 29 1.000 42.934 24.171 12.085 -99.200 -91.000 HIS 37 0.900 46.695 29.312 -1.813 -99.200 -91.000 TYR 63 0.840 11.284 29.793 -4.566 -99.200 -91.000 PHE 68 1.000 11.872 15.673 -0.233 -99.200 -91.000 TYR 79 0.840 16.843 7.132 -13.744 -99.200 -91.000 TYR 96 0.840 17.979 12.772 -3.809 -99.200 -91.000 TYR 97 0.840 17.533 3.873 -10.080 -99.200 -91.000 HIS 101 0.900 6.116 1.311 -2.143 -99.200 -91.000 TYR 102 0.840 7.200 7.248 -4.434 -99.200 -91.000 PHE 105 1.000 11.358 11.107 -2.595 -99.200 -91.000 HIS 118 0.900 1.524 26.432 -15.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cg4A1 TYR 4 HA -0.01 -0.14 0.24 -0.75 4.56 3.89 2cg4A1 TYR 4 HB2 -0.01 0.02 0.07 -0.04 3.06 3.10 2cg4A1 TYR 4 HB3 -0.01 -0.00 0.06 -0.04 2.98 2.98 2cg4A1 TYR 4 HD2 -0.01 -0.03 -0.08 -0.04 7.15 6.99 2cg4A1 TYR 4 HE2 -0.02 -0.07 -0.02 -0.04 6.85 6.70 2cg4A1 LEU 5 H -0.37 0.03 0.09 -0.55 8.37 7.57 2cg4A1 LEU 5 HA -0.11 0.21 0.70 -0.75 4.35 4.39 2cg4A1 ILE 6 H -0.11 0.20 0.09 -0.55 8.25 7.88 2cg4A1 ILE 6 HA -0.11 0.09 0.83 -0.75 4.18 4.23 2cg4A1 ILE 6 HB -0.03 0.02 0.05 -0.04 1.89 1.88 2cg4A1 ILE 6 HG12 0.07 0.06 -0.25 -0.04 1.49 1.33 2cg4A1 ILE 6 HG13 0.05 0.16 -0.27 -0.04 1.21 1.12 2cg4A1 ILE 6 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 2cg4A1 ILE 6 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.76 2cg4A1 ASP 7 H -0.08 0.11 0.19 -0.55 8.40 8.07 2cg4A1 ASP 7 HA -0.06 0.19 0.54 -0.75 4.63 4.54 2cg4A1 ASP 7 HB2 -0.07 -0.32 0.15 -0.04 2.71 2.43 2cg4A1 ASP 7 HB3 -0.06 0.04 0.23 -0.04 2.70 2.87 2cg4A1 ASN 8 H -0.05 0.21 0.19 -0.55 8.53 8.33 2cg4A1 ASN 8 HA -0.06 0.19 0.83 -0.75 4.76 4.96 2cg4A1 ASN 8 HB2 -0.04 0.00 0.12 -0.04 2.88 2.92 2cg4A1 ASN 8 HB3 -0.05 0.06 0.10 -0.04 2.79 2.86 2cg4A1 ASN 8 HD21 -0.02 0.06 0.02 -0.04 7.03 7.05 2cg4A1 ASN 8 HD22 -0.03 -0.03 0.06 -0.04 7.74 7.70 2cg4A1 LEU 9 H -0.10 0.04 -0.06 -0.55 8.37 7.70 2cg4A1 LEU 9 HA -0.39 0.21 0.65 -0.75 4.35 4.06 2cg4A1 LEU 9 HB2 -0.12 0.09 0.08 -0.04 1.64 1.65 2cg4A1 LEU 9 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.49 2cg4A1 LEU 9 HG -0.18 -0.01 -0.31 -0.04 1.64 1.10 2cg4A1 LEU 9 HD13 -0.23 0.02 -0.03 -0.04 0.93 0.65 2cg4A1 LEU 9 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 2cg4A1 ASP 10 H -0.09 0.01 -0.20 -0.55 8.40 7.56 2cg4A1 ASP 10 HA -0.07 0.07 0.38 -0.75 4.63 4.26 2cg4A1 ASP 10 HB2 -0.04 0.11 0.07 -0.04 2.71 2.81 2cg4A1 ASP 10 HB3 0.01 0.12 -0.07 -0.04 2.70 2.72 2cg4A1 ARG 11 H -0.08 0.28 -0.33 -0.55 8.46 7.78 2cg4A1 ARG 11 HA -0.03 0.08 0.40 -0.75 4.34 4.04 2cg4A1 ARG 11 HB2 -0.05 -0.03 0.10 -0.04 1.90 1.87 2cg4A1 ARG 11 HB3 -0.02 0.10 -0.04 -0.04 1.80 1.80 2cg4A1 ARG 11 HG2 -0.01 0.01 0.01 -0.04 1.67 1.63 2cg4A1 ARG 11 HG3 -0.03 0.04 0.01 -0.04 1.67 1.65 2cg4A1 ARG 11 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.10 2cg4A1 ARG 11 HD3 -0.01 0.10 0.00 -0.04 3.22 3.27 2cg4A1 GLY 12 H -0.21 0.33 -0.39 -0.55 8.43 7.61 2cg4A1 GLY 12 HA2 0.02 0.04 0.37 -0.51 4.01 3.93 2cg4A1 GLY 12 HA3 -0.48 0.08 0.28 -0.51 4.01 3.38 2cg4A1 ILE 13 H -0.23 0.47 -0.26 -0.55 8.25 7.68 2cg4A1 ILE 13 HA 0.12 0.01 0.43 -0.75 4.18 3.98 2cg4A1 ILE 13 HB -0.08 0.12 0.10 -0.04 1.89 1.99 2cg4A1 ILE 13 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.39 2cg4A1 ILE 13 HG13 -0.23 0.07 -0.00 -0.04 1.21 1.01 2cg4A1 ILE 13 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2cg4A1 ILE 13 HD13 -0.10 -0.04 -0.09 -0.04 0.88 0.61 2cg4A1 LEU 14 H -0.02 0.44 -0.23 -0.55 8.37 8.02 2cg4A1 LEU 14 HA 0.02 0.01 0.29 -0.75 4.35 3.92 2cg4A1 LEU 14 HB2 0.00 0.07 0.16 -0.04 1.64 1.83 2cg4A1 LEU 14 HB3 0.01 0.01 -0.06 -0.04 1.64 1.57 2cg4A1 LEU 14 HG -0.00 0.12 -0.01 -0.04 1.64 1.70 2cg4A1 LEU 14 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2cg4A1 LEU 14 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2cg4A1 GLU 15 H 0.03 0.65 -0.04 -0.55 8.60 8.69 2cg4A1 GLU 15 HA 0.04 0.04 0.45 -0.75 4.29 4.06 2cg4A1 GLU 15 HB2 0.04 0.11 0.10 -0.04 2.09 2.31 2cg4A1 GLU 15 HB3 0.08 0.02 0.06 -0.04 1.99 2.11 2cg4A1 GLU 15 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.27 2cg4A1 GLU 15 HG3 0.04 0.00 -0.00 -0.04 2.34 2.34 2cg4A1 ALA 16 H 0.11 0.48 -0.20 -0.55 8.40 8.24 2cg4A1 ALA 16 HA 0.07 -0.02 0.46 -0.75 4.34 4.11 2cg4A1 ALA 16 HB3 0.15 0.03 0.09 -0.04 1.41 1.63 2cg4A1 LEU 17 H 0.07 0.60 -0.10 -0.55 8.37 8.40 2cg4A1 LEU 17 HA 0.06 0.26 0.29 -0.75 4.35 4.21 2cg4A1 LEU 17 HB2 0.06 0.05 0.01 -0.04 1.64 1.71 2cg4A1 LEU 17 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 2cg4A1 LEU 17 HG 0.12 0.05 0.02 -0.04 1.64 1.79 2cg4A1 LEU 17 HD13 0.12 -0.04 -0.05 -0.04 0.93 0.92 2cg4A1 LEU 17 HD23 0.17 0.01 -0.03 -0.04 0.89 1.00 2cg4A1 MET 18 H 0.04 0.39 -0.42 -0.55 8.47 7.93 2cg4A1 MET 18 HA 0.03 0.07 0.69 -0.75 4.52 4.55 2cg4A1 MET 18 HB2 0.03 0.22 0.18 -0.04 2.15 2.54 2cg4A1 MET 18 HB3 0.02 -0.07 -0.00 -0.04 2.03 1.94 2cg4A1 MET 18 HG2 0.02 -0.05 0.05 -0.04 2.63 2.61 2cg4A1 MET 18 HG3 0.02 -0.03 -0.03 -0.04 2.56 2.48 2cg4A1 MET 18 HE3 0.02 -0.00 -0.07 -0.04 2.10 2.01 2cg4A1 GLY 19 H 0.04 0.35 -0.15 -0.55 8.43 8.12 2cg4A1 GLY 19 HA2 0.02 0.07 0.65 -0.51 4.01 4.25 2cg4A1 GLY 19 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 2cg4A1 ASN 20 H 0.03 0.39 -0.11 -0.55 8.53 8.30 2cg4A1 ASN 20 HA 0.02 0.07 0.44 -0.75 4.76 4.53 2cg4A1 ASN 20 HB2 0.02 0.16 -0.13 -0.04 2.88 2.88 2cg4A1 ASN 20 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 2cg4A1 ASN 20 HD21 0.00 -0.00 -0.05 -0.04 7.03 6.94 2cg4A1 ASN 20 HD22 0.01 0.05 -0.03 -0.04 7.74 7.73 2cg4A1 ALA 21 H 0.01 0.19 0.07 -0.55 8.40 8.13 2cg4A1 ALA 21 HA 0.03 0.19 0.48 -0.75 4.34 4.29 2cg4A1 ALA 21 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 2cg4A1 ARG 22 H 0.00 -0.01 -0.54 -0.55 8.46 7.36 2cg4A1 ARG 22 HA -0.04 0.19 0.48 -0.75 4.34 4.22 2cg4A1 ARG 22 HB2 -0.01 -0.00 -0.03 -0.04 1.90 1.82 2cg4A1 ARG 22 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 2cg4A1 ARG 22 HG2 -0.03 0.04 -0.10 -0.04 1.67 1.54 2cg4A1 ARG 22 HG3 -0.01 -0.05 -0.17 -0.04 1.67 1.40 2cg4A1 ARG 22 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.14 2cg4A1 ARG 22 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2cg4A1 THR 23 H 0.02 0.30 -0.26 -0.55 8.28 7.79 2cg4A1 THR 23 HA 0.01 -0.02 0.56 -0.75 4.39 4.19 2cg4A1 THR 23 HB 0.05 -0.05 -0.11 -0.04 4.32 4.18 2cg4A1 THR 23 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2cg4A1 ALA 24 H 0.01 0.08 0.18 -0.55 8.40 8.13 2cg4A1 ALA 24 HA -0.08 0.15 0.17 -0.75 4.34 3.83 2cg4A1 ALA 24 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 2cg4A1 TYR 25 H -0.07 0.25 0.18 -0.55 8.29 8.09 2cg4A1 TYR 25 HA 0.05 0.13 0.35 -0.75 4.56 4.33 2cg4A1 TYR 25 HB2 0.06 -0.01 0.13 -0.04 3.06 3.20 2cg4A1 TYR 25 HB3 0.07 0.00 0.07 -0.04 2.98 3.09 2cg4A1 TYR 25 HD2 0.10 0.00 0.00 -0.04 7.15 7.21 2cg4A1 TYR 25 HE2 -0.08 0.06 0.00 -0.04 6.85 6.79 2cg4A1 ALA 26 H 0.11 0.10 -0.36 -0.55 8.40 7.71 2cg4A1 ALA 26 HA 0.08 0.06 0.51 -0.75 4.34 4.24 2cg4A1 ALA 26 HB3 0.05 0.03 0.06 -0.04 1.41 1.51 2cg4A1 GLU 27 H 0.06 0.48 -0.23 -0.55 8.60 8.36 2cg4A1 GLU 27 HA -0.00 0.13 0.74 -0.75 4.29 4.40 2cg4A1 GLU 27 HB2 0.01 -0.07 0.09 -0.04 2.09 2.08 2cg4A1 GLU 27 HB3 0.02 0.14 0.03 -0.04 1.99 2.13 2cg4A1 GLU 27 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.32 2cg4A1 GLU 27 HG3 -0.01 0.00 0.03 -0.04 2.34 2.32 2cg4A1 LEU 28 H 0.08 0.28 -0.15 -0.55 8.37 8.03 2cg4A1 LEU 28 HA -0.16 0.13 0.51 -0.75 4.35 4.08 2cg4A1 LEU 28 HB2 0.17 0.05 0.05 -0.04 1.64 1.86 2cg4A1 LEU 28 HB3 0.34 -0.01 -0.03 -0.04 1.64 1.90 2cg4A1 LEU 28 HG 0.11 0.03 -0.15 -0.04 1.64 1.59 2cg4A1 LEU 28 HD13 0.22 0.01 -0.10 -0.04 0.93 1.01 2cg4A1 LEU 28 HD23 0.12 0.02 -0.09 -0.04 0.89 0.89 2cg4A1 ALA 29 H 0.08 0.43 -0.12 -0.55 8.40 8.25 2cg4A1 ALA 29 HA 0.10 -0.05 0.33 -0.75 4.34 3.97 2cg4A1 ALA 29 HB3 0.06 0.08 -0.05 -0.04 1.41 1.45 2cg4A1 LYS 30 H 0.01 0.28 -0.28 -0.55 8.42 7.88 2cg4A1 LYS 30 HA -0.00 0.04 0.45 -0.75 4.32 4.05 2cg4A1 LYS 30 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 2cg4A1 LYS 30 HB3 -0.04 0.15 0.07 -0.04 1.79 1.93 2cg4A1 LYS 30 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2cg4A1 LYS 30 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 2cg4A1 LYS 30 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 2cg4A1 LYS 30 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 2cg4A1 LYS 30 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2cg4A1 LYS 30 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2cg4A1 GLN 31 H -0.14 0.12 -0.65 -0.55 8.47 7.26 2cg4A1 GLN 31 HA -0.17 0.07 0.31 -0.75 4.36 3.81 2cg4A1 GLN 31 HB2 -0.29 0.20 0.16 -0.04 2.15 2.18 2cg4A1 GLN 31 HB3 -0.91 0.01 0.06 -0.04 2.02 1.13 2cg4A1 GLN 31 HG2 -0.27 -0.00 0.06 -0.04 2.40 2.15 2cg4A1 GLN 31 HG3 -0.20 -0.02 0.01 -0.04 2.39 2.13 2cg4A1 GLN 31 HE21 -0.19 -0.01 -0.05 -0.04 6.97 6.68 2cg4A1 GLN 31 HE22 -0.38 0.01 -0.08 -0.04 7.69 7.20 2cg4A1 PHE 32 H -0.09 0.53 -0.03 -0.55 8.34 8.19 2cg4A1 PHE 32 HA 0.01 0.18 0.77 -0.75 4.62 4.82 2cg4A1 PHE 32 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.07 2cg4A1 PHE 32 HB3 0.00 -0.07 0.07 -0.04 3.06 3.02 2cg4A1 PHE 32 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2cg4A1 PHE 32 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 2cg4A1 PHE 32 HZ 0.01 0.17 -0.14 -0.04 7.32 7.32 2cg4A1 GLY 33 H 0.04 0.28 -0.37 -0.55 8.43 7.84 2cg4A1 GLY 33 HA2 0.04 0.05 0.31 -0.51 4.01 3.90 2cg4A1 GLY 33 HA3 0.05 0.01 0.43 -0.51 4.01 3.99 2cg4A1 VAL 34 H 0.08 0.36 0.06 -0.55 8.24 8.19 2cg4A1 VAL 34 HA 0.04 0.16 0.50 -0.75 4.13 4.08 2cg4A1 SER 35 H 0.03 0.09 0.16 -0.55 8.46 8.20 2cg4A1 SER 35 HA 0.03 0.30 0.67 -0.75 4.49 4.74 2cg4A1 SER 35 HB2 0.02 0.14 0.14 -0.04 3.95 4.21 2cg4A1 SER 35 HB3 0.02 0.12 0.14 -0.04 3.93 4.16 2cg4A1 PRO 36 HA 0.09 0.13 0.45 -0.51 4.44 4.59 2cg4A1 PRO 36 HB2 0.06 0.05 -0.03 -0.04 2.28 2.33 2cg4A1 PRO 36 HB3 0.10 -0.00 0.03 -0.04 2.02 2.11 2cg4A1 PRO 36 HG2 0.04 0.09 0.09 -0.04 2.03 2.21 2cg4A1 PRO 36 HG3 0.06 0.05 0.13 -0.04 2.03 2.22 2cg4A1 PRO 36 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 2cg4A1 PRO 36 HD3 0.04 0.27 0.23 -0.04 3.65 4.14 2cg4A1 GLU 37 H 0.04 -0.04 -0.69 -0.55 8.60 7.36 2cg4A1 GLU 37 HA 0.05 0.18 0.36 -0.75 4.29 4.13 2cg4A1 GLU 37 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2cg4A1 GLU 37 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 2cg4A1 GLU 37 HG2 -0.01 0.07 -0.02 -0.04 2.34 2.33 2cg4A1 GLU 37 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.25 2cg4A1 THR 38 H 0.02 0.13 0.02 -0.55 8.28 7.90 2cg4A1 THR 38 HA 0.01 0.14 0.61 -0.75 4.39 4.41 2cg4A1 THR 38 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2cg4A1 THR 38 HG23 0.01 0.02 0.06 -0.04 1.22 1.27 2cg4A1 ILE 39 H -0.00 0.33 -0.10 -0.55 8.25 7.94 2cg4A1 ILE 39 HA -0.10 0.03 0.43 -0.75 4.18 3.79 2cg4A1 ILE 39 HB -0.03 0.06 0.02 -0.04 1.89 1.90 2cg4A1 ILE 39 HG12 0.04 0.03 -0.06 -0.04 1.49 1.45 2cg4A1 ILE 39 HG13 0.04 -0.06 -0.06 -0.04 1.21 1.08 2cg4A1 ILE 39 HG23 -0.40 0.02 -0.16 -0.04 0.93 0.35 2cg4A1 ILE 39 HD13 0.14 0.04 -0.28 -0.04 0.88 0.73 2cg4A1 HIS 40 H 0.00 0.29 -0.36 -0.55 8.41 7.79 2cg4A1 HIS 40 HA -0.38 0.05 0.45 -0.75 4.63 4.00 2cg4A1 HIS 40 HB2 0.06 0.05 0.15 -0.04 3.26 3.49 2cg4A1 HIS 40 HB3 -0.01 0.15 0.12 -0.04 3.20 3.42 2cg4A1 HIS 40 HD2 0.01 -0.00 -0.25 -0.04 6.97 6.69 2cg4A1 HIS 40 HE1 0.10 0.01 0.00 -0.04 7.75 7.82 2cg4A1 VAL 41 H 0.03 0.23 -0.47 -0.55 8.24 7.48 2cg4A1 VAL 41 HA 0.07 0.08 0.36 -0.75 4.13 3.89 2cg4A1 VAL 41 HB 0.03 0.03 0.26 -0.04 2.12 2.40 2cg4A1 VAL 41 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 2cg4A1 VAL 41 HG23 0.07 0.01 0.01 -0.04 0.95 0.99 2cg4A1 ARG 42 H -0.03 0.89 0.17 -0.55 8.46 8.94 2cg4A1 ARG 42 HA 0.01 0.01 0.53 -0.75 4.34 4.14 2cg4A1 ARG 42 HB2 -0.08 0.06 0.11 -0.04 1.90 1.95 2cg4A1 ARG 42 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.65 2cg4A1 ARG 42 HG2 -0.03 0.20 -0.17 -0.04 1.67 1.63 2cg4A1 ARG 42 HG3 -0.04 -0.08 -0.12 -0.04 1.67 1.39 2cg4A1 ARG 42 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 2cg4A1 ARG 42 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2cg4A1 VAL 43 H -0.15 0.51 -0.18 -0.55 8.24 7.87 2cg4A1 VAL 43 HA -0.08 0.00 0.38 -0.75 4.13 3.69 2cg4A1 VAL 43 HB -0.28 0.16 0.10 -0.04 2.12 2.06 2cg4A1 VAL 43 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2cg4A1 VAL 43 HG23 -0.18 -0.01 0.01 -0.04 0.95 0.74 2cg4A1 GLU 44 H -0.10 0.28 -0.40 -0.55 8.60 7.84 2cg4A1 GLU 44 HA -0.07 0.05 0.40 -0.75 4.29 3.91 2cg4A1 GLU 44 HB2 -0.04 0.22 0.22 -0.04 2.09 2.45 2cg4A1 GLU 44 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 2cg4A1 GLU 44 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.29 2cg4A1 GLU 44 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 2cg4A1 LYS 45 H -0.07 0.60 0.00 -0.55 8.42 8.40 2cg4A1 LYS 45 HA -0.15 0.04 0.64 -0.75 4.32 4.09 2cg4A1 LYS 45 HB2 -0.04 0.10 0.25 -0.04 1.87 2.14 2cg4A1 LYS 45 HB3 -0.35 -0.02 0.03 -0.04 1.79 1.41 2cg4A1 LYS 45 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 2cg4A1 LYS 45 HG3 -0.01 0.02 0.05 -0.04 1.46 1.47 2cg4A1 LYS 45 HD2 0.08 -0.02 -0.03 -0.04 1.69 1.67 2cg4A1 LYS 45 HD3 0.19 -0.01 0.01 -0.04 1.68 1.83 2cg4A1 LYS 45 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 2cg4A1 LYS 45 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2cg4A1 MET 46 H -0.14 0.57 -0.04 -0.55 8.47 8.31 2cg4A1 MET 46 HA -0.27 0.03 0.46 -0.75 4.52 3.99 2cg4A1 MET 46 HB2 -0.06 0.15 0.11 -0.04 2.15 2.31 2cg4A1 MET 46 HB3 -0.04 -0.11 0.04 -0.04 2.03 1.88 2cg4A1 MET 46 HG2 0.07 -0.00 0.01 -0.04 2.63 2.66 2cg4A1 MET 46 HG3 0.01 0.18 0.06 -0.04 2.56 2.76 2cg4A1 MET 46 HE3 -0.03 0.00 -0.16 -0.04 2.10 1.87 2cg4A1 LYS 47 H -0.10 0.35 -0.32 -0.55 8.42 7.80 2cg4A1 LYS 47 HA -0.05 0.25 0.67 -0.75 4.32 4.44 2cg4A1 LYS 47 HB2 -0.06 0.07 0.18 -0.04 1.87 2.03 2cg4A1 LYS 47 HB3 -0.04 -0.01 -0.00 -0.04 1.79 1.69 2cg4A1 LYS 47 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.38 2cg4A1 LYS 47 HG3 -0.04 0.19 0.03 -0.04 1.46 1.59 2cg4A1 LYS 47 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 2cg4A1 LYS 47 HD3 -0.02 -0.02 -0.07 -0.04 1.68 1.53 2cg4A1 LYS 47 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 2cg4A1 LYS 47 HE3 -0.04 -0.01 -0.18 -0.04 2.99 2.71 2cg4A1 GLN 48 H -0.10 0.42 -0.01 -0.55 8.47 8.23 2cg4A1 GLN 48 HA -0.06 0.07 0.55 -0.75 4.36 4.18 2cg4A1 ALA 49 H -0.23 0.68 -0.01 -0.55 8.40 8.29 2cg4A1 ALA 49 HA -0.10 0.04 0.57 -0.75 4.34 4.09 2cg4A1 ALA 49 HB3 -0.32 -0.02 0.08 -0.04 1.41 1.12 2cg4A1 GLY 50 H -0.07 0.27 -0.62 -0.55 8.43 7.46 2cg4A1 GLY 50 HA2 -0.03 0.11 0.23 -0.51 4.01 3.81 2cg4A1 GLY 50 HA3 -0.02 0.08 0.60 -0.51 4.01 4.16 2cg4A1 ILE 51 H -0.05 0.19 -0.12 -0.55 8.25 7.72 2cg4A1 ILE 51 HA 0.01 0.07 0.42 -0.75 4.18 3.92 2cg4A1 ILE 51 HB -0.02 -0.01 0.17 -0.04 1.89 1.99 2cg4A1 ILE 51 HG12 0.05 -0.03 -0.03 -0.04 1.49 1.44 2cg4A1 ILE 51 HG13 0.03 0.08 -0.11 -0.04 1.21 1.16 2cg4A1 ILE 51 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.67 2cg4A1 ILE 51 HD13 0.13 0.00 -0.04 -0.04 0.88 0.93 2cg4A1 ILE 52 H -0.03 0.26 -0.13 -0.55 8.25 7.80 2cg4A1 ILE 52 HA -0.00 0.09 0.73 -0.75 4.18 4.24 2cg4A1 ILE 52 HB -0.03 -0.00 -0.10 -0.04 1.89 1.72 2cg4A1 ILE 52 HG12 0.00 0.06 -0.07 -0.04 1.49 1.43 2cg4A1 ILE 52 HG13 -0.02 -0.08 -0.10 -0.04 1.21 0.97 2cg4A1 ILE 52 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.71 2cg4A1 ILE 52 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 2cg4A1 THR 53 H -0.00 0.15 0.12 -0.55 8.28 8.00 2cg4A1 THR 53 HA -0.01 0.21 0.52 -0.75 4.39 4.36 2cg4A1 THR 53 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 2cg4A1 THR 53 HG23 -0.00 0.05 -0.08 -0.04 1.22 1.15 2cg4A1 GLY 54 H -0.00 0.12 -0.03 -0.55 8.43 7.97 2cg4A1 GLY 54 HA2 -0.00 0.01 0.32 -0.51 4.01 3.84 2cg4A1 GLY 54 HA3 -0.00 0.14 0.35 -0.51 4.01 3.99 2cg4A1 ALA 55 H 0.00 0.18 0.13 -0.55 8.40 8.17 2cg4A1 ALA 55 HA 0.01 0.20 0.78 -0.75 4.34 4.57 2cg4A1 ALA 55 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2cg4A1 ARG 56 H 0.00 0.32 0.10 -0.55 8.46 8.33 2cg4A1 ARG 56 HA -0.00 0.10 0.76 -0.75 4.34 4.44 2cg4A1 ARG 56 HB2 -0.00 0.03 -0.16 -0.04 1.90 1.73 2cg4A1 ARG 56 HB3 -0.00 0.04 0.03 -0.04 1.80 1.82 2cg4A1 ARG 56 HG2 -0.00 0.15 -0.38 -0.04 1.67 1.39 2cg4A1 ARG 56 HG3 -0.00 -0.12 -0.68 -0.04 1.67 0.83 2cg4A1 ARG 56 HD2 -0.00 0.01 -0.15 -0.04 3.22 3.03 2cg4A1 ARG 56 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.10 2cg4A1 ILE 57 H -0.00 0.11 0.11 -0.55 8.25 7.92 2cg4A1 ILE 57 HA 0.00 0.08 0.78 -0.75 4.18 4.29 2cg4A1 ILE 57 HB 0.00 0.10 0.02 -0.04 1.89 1.97 2cg4A1 ILE 57 HG12 -0.00 -0.02 0.05 -0.04 1.49 1.48 2cg4A1 ILE 57 HG13 -0.00 -0.01 -0.01 -0.04 1.21 1.14 2cg4A1 ILE 57 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 2cg4A1 ILE 57 HD13 -0.00 0.01 -0.12 -0.04 0.88 0.73 2cg4A1 ASP 58 H 0.00 0.14 0.16 -0.55 8.40 8.15 2cg4A1 ASP 58 HA -0.00 0.13 0.84 -0.75 4.63 4.84 2cg4A1 ASP 58 HB2 0.00 -0.03 0.13 -0.04 2.71 2.77 2cg4A1 ASP 58 HB3 0.00 0.06 0.00 -0.04 2.70 2.72 2cg4A1 VAL 59 H -0.01 0.20 0.14 -0.55 8.24 8.02 2cg4A1 VAL 59 HA 0.00 0.15 0.72 -0.75 4.13 4.25 2cg4A1 VAL 59 HB -0.02 0.04 -0.00 -0.04 2.12 2.10 2cg4A1 VAL 59 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 2cg4A1 VAL 59 HG23 0.00 0.01 -0.12 -0.04 0.95 0.79 2cg4A1 SER 60 H 0.01 0.19 0.06 -0.55 8.46 8.17 2cg4A1 SER 60 HA -0.00 0.32 1.02 -0.75 4.49 5.08 2cg4A1 SER 60 HB2 0.01 0.13 0.01 -0.04 3.95 4.05 2cg4A1 SER 60 HB3 0.01 0.02 0.13 -0.04 3.93 4.06 2cg4A1 PRO 61 HA 0.02 0.11 0.18 -0.51 4.44 4.23 2cg4A1 PRO 61 HB2 -0.05 0.08 -0.03 -0.04 2.28 2.24 2cg4A1 PRO 61 HB3 -0.36 0.07 0.02 -0.04 2.02 1.70 2cg4A1 PRO 61 HG2 -0.09 0.08 0.04 -0.04 2.03 2.03 2cg4A1 PRO 61 HG3 -0.13 0.09 0.00 -0.04 2.03 1.95 2cg4A1 PRO 61 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 2cg4A1 PRO 61 HD3 -0.03 0.36 0.19 -0.04 3.65 4.13 2cg4A1 LYS 62 H 0.04 0.16 -0.20 -0.55 8.42 7.86 2cg4A1 LYS 62 HA 0.09 0.19 0.37 -0.75 4.32 4.22 2cg4A1 LYS 62 HB2 0.04 0.09 0.06 -0.04 1.87 2.02 2cg4A1 LYS 62 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 2cg4A1 LYS 62 HG2 0.03 -0.00 -0.36 -0.04 1.46 1.09 2cg4A1 LYS 62 HG3 0.03 0.05 -0.04 -0.04 1.46 1.45 2cg4A1 LYS 62 HD2 0.02 0.02 -0.03 -0.04 1.69 1.67 2cg4A1 LYS 62 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2cg4A1 LYS 62 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2cg4A1 LYS 62 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2cg4A1 GLN 63 H 0.04 0.15 -0.19 -0.55 8.47 7.93 2cg4A1 GLN 63 HA 0.02 0.11 0.52 -0.75 4.36 4.27 2cg4A1 GLN 63 HB2 0.02 -0.04 0.11 -0.04 2.15 2.20 2cg4A1 GLN 63 HB3 0.02 0.04 0.03 -0.04 2.02 2.07 2cg4A1 GLN 63 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 2cg4A1 GLN 63 HG3 0.01 0.02 0.09 -0.04 2.39 2.48 2cg4A1 GLN 63 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 2cg4A1 GLN 63 HE22 0.02 0.04 -0.08 -0.04 7.69 7.62 2cg4A1 LEU 64 H 0.10 0.16 -0.66 -0.55 8.37 7.42 2cg4A1 LEU 64 HA 0.05 0.15 0.79 -0.75 4.35 4.58 2cg4A1 LEU 64 HB2 0.25 0.05 0.05 -0.04 1.64 1.95 2cg4A1 LEU 64 HB3 0.21 -0.03 0.10 -0.04 1.64 1.88 2cg4A1 LEU 64 HG 0.06 -0.01 -0.15 -0.04 1.64 1.51 2cg4A1 LEU 64 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 2cg4A1 LEU 64 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2cg4A1 GLY 65 H 0.05 0.40 -0.38 -0.55 8.43 7.96 2cg4A1 GLY 65 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2cg4A1 GLY 65 HA3 -0.09 0.05 0.45 -0.51 4.01 3.91 2cg4A1 TYR 66 H 0.22 0.52 -0.02 -0.55 8.29 8.46 2cg4A1 TYR 66 HA -0.02 0.12 0.79 -0.75 4.56 4.70 2cg4A1 TYR 66 HB2 -0.02 -0.10 -0.20 -0.04 3.06 2.70 2cg4A1 TYR 66 HB3 -0.03 -0.04 -0.15 -0.04 2.98 2.73 2cg4A1 TYR 66 HD2 -0.02 0.10 -0.36 -0.04 7.15 6.83 2cg4A1 TYR 66 HE2 -0.02 0.03 -0.11 -0.04 6.85 6.71 2cg4A1 ASP 67 H -0.01 0.43 0.10 -0.55 8.40 8.37 2cg4A1 ASP 67 HA 0.03 0.07 0.43 -0.75 4.63 4.41 2cg4A1 ASP 67 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 2cg4A1 ASP 67 HB3 0.00 -0.05 0.06 -0.04 2.70 2.68 2cg4A1 VAL 68 H 0.03 0.35 -0.22 -0.55 8.24 7.86 2cg4A1 VAL 68 HA 0.01 0.32 0.97 -0.75 4.13 4.67 2cg4A1 VAL 68 HB 0.01 -0.12 -0.20 -0.04 2.12 1.77 2cg4A1 VAL 68 HG13 0.00 0.00 -0.21 -0.04 0.97 0.73 2cg4A1 VAL 68 HG23 0.00 -0.01 -0.28 -0.04 0.95 0.63 2cg4A1 GLY 69 H 0.00 0.25 -0.05 -0.55 8.43 8.09 2cg4A1 GLY 69 HA2 -0.05 0.18 1.03 -0.51 4.01 4.66 2cg4A1 GLY 69 HA3 -0.07 0.02 0.34 -0.51 4.01 3.79 2cg4A1 CYS 70 H -0.18 0.66 0.35 -0.55 8.50 8.79 2cg4A1 CYS 70 HA -0.07 0.14 0.61 -0.75 4.58 4.51 2cg4A1 CYS 70 HB2 -0.02 0.04 -0.15 -0.04 2.97 2.80 2cg4A1 CYS 70 HB3 -0.02 0.02 -0.27 -0.04 2.97 2.66 2cg4A1 PHE 71 H 0.13 0.45 0.29 -0.55 8.34 8.66 2cg4A1 PHE 71 HA -0.30 0.35 1.03 -0.75 4.62 4.96 2cg4A1 PHE 71 HB2 -0.03 -0.04 0.16 -0.04 3.15 3.20 2cg4A1 PHE 71 HB3 -0.91 0.02 0.02 -0.04 3.06 2.15 2cg4A1 PHE 71 HD2 -0.31 0.04 -0.11 -0.04 7.28 6.86 2cg4A1 PHE 71 HE2 0.04 0.00 -0.09 -0.04 7.38 7.29 2cg4A1 PHE 71 HZ 0.04 0.02 -0.06 -0.04 7.32 7.27 2cg4A1 ILE 72 H -0.26 0.74 0.30 -0.55 8.25 8.48 2cg4A1 ILE 72 HA -0.07 0.23 0.94 -0.75 4.18 4.52 2cg4A1 ILE 72 HB -0.09 -0.01 -0.03 -0.04 1.89 1.72 2cg4A1 ILE 72 HG12 -0.05 0.02 -0.33 -0.04 1.49 1.09 2cg4A1 ILE 72 HG13 -0.10 -0.03 -0.42 -0.04 1.21 0.62 2cg4A1 ILE 72 HG23 -0.04 0.00 -0.25 -0.04 0.93 0.60 2cg4A1 ILE 72 HD13 -0.04 0.00 -0.18 -0.04 0.88 0.62 2cg4A1 GLY 73 H -0.26 0.69 0.30 -0.55 8.43 8.62 2cg4A1 GLY 73 HA2 -0.22 0.24 1.06 -0.51 4.01 4.57 2cg4A1 GLY 73 HA3 -1.82 -0.01 0.39 -0.51 4.01 2.06 2cg4A1 ILE 74 H 0.05 0.90 0.35 -0.55 8.25 8.99 2cg4A1 ILE 74 HA 0.05 0.22 1.00 -0.75 4.18 4.69 2cg4A1 ILE 74 HB 0.09 -0.05 0.15 -0.04 1.89 2.05 2cg4A1 ILE 74 HG12 0.03 0.05 -0.10 -0.04 1.49 1.42 2cg4A1 ILE 74 HG13 0.01 0.00 -0.18 -0.04 1.21 1.00 2cg4A1 ILE 74 HG23 0.08 -0.01 -0.23 -0.04 0.93 0.73 2cg4A1 ILE 74 HD13 0.02 0.01 -0.19 -0.04 0.88 0.67 2cg4A1 ILE 75 H 0.10 0.76 0.31 -0.55 8.25 8.87 2cg4A1 ILE 75 HA 0.13 0.04 1.02 -0.75 4.18 4.62 2cg4A1 ILE 75 HB 0.10 -0.04 0.15 -0.04 1.89 2.05 2cg4A1 ILE 75 HG12 0.11 0.07 -0.06 -0.04 1.49 1.57 2cg4A1 ILE 75 HG13 0.24 -0.02 -0.17 -0.04 1.21 1.22 2cg4A1 ILE 75 HG23 0.07 0.03 -0.07 -0.04 0.93 0.91 2cg4A1 ILE 75 HD13 0.25 0.01 -0.24 -0.04 0.88 0.85 2cg4A1 LEU 76 H 0.08 0.14 0.13 -0.55 8.37 8.17 2cg4A1 LEU 76 HA 0.06 0.21 0.77 -0.75 4.35 4.65 2cg4A1 LEU 76 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.60 2cg4A1 LEU 76 HB3 0.08 0.02 0.11 -0.04 1.64 1.81 2cg4A1 LEU 76 HG 0.12 -0.06 -0.13 -0.04 1.64 1.53 2cg4A1 LEU 76 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.87 2cg4A1 LEU 76 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 2cg4A1 LYS 77 H 0.05 0.51 0.28 -0.55 8.42 8.70 2cg4A1 LYS 77 HA 0.03 0.08 0.33 -0.75 4.32 4.01 2cg4A1 LYS 77 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 2cg4A1 LYS 77 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 2cg4A1 LYS 77 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.41 2cg4A1 LYS 77 HG3 0.03 -0.01 -0.21 -0.04 1.46 1.23 2cg4A1 LYS 77 HD2 0.02 0.01 -0.04 -0.04 1.69 1.65 2cg4A1 LYS 77 HD3 0.02 -0.09 -0.02 -0.04 1.68 1.55 2cg4A1 LYS 77 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 2cg4A1 LYS 77 HE3 0.02 0.20 -0.26 -0.04 2.99 2.91 2cg4A1 SER 78 H 0.05 0.18 -0.02 -0.55 8.46 8.12 2cg4A1 SER 78 HA 0.04 0.18 0.46 -0.75 4.49 4.42 2cg4A1 SER 78 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 2cg4A1 SER 78 HB3 0.03 0.11 -0.23 -0.04 3.93 3.80 2cg4A1 ALA 79 H 0.05 0.22 0.15 -0.55 8.40 8.26 2cg4A1 ALA 79 HA 0.09 0.11 0.16 -0.75 4.34 3.94 2cg4A1 ALA 79 HB3 0.06 0.05 0.10 -0.04 1.41 1.57 2cg4A1 LYS 80 H 0.06 0.08 -0.08 -0.55 8.42 7.93 2cg4A1 LYS 80 HA 0.08 0.12 0.46 -0.75 4.32 4.22 2cg4A1 LYS 80 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 2cg4A1 LYS 80 HB3 0.04 0.02 0.11 -0.04 1.79 1.92 2cg4A1 LYS 80 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 2cg4A1 LYS 80 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 2cg4A1 LYS 80 HD2 0.03 0.02 -0.05 -0.04 1.69 1.64 2cg4A1 LYS 80 HD3 0.03 0.02 -0.01 -0.04 1.68 1.67 2cg4A1 LYS 80 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2cg4A1 LYS 80 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2cg4A1 ASP 81 H 0.09 0.27 -0.80 -0.55 8.40 7.41 2cg4A1 ASP 81 HA 0.05 0.07 0.34 -0.75 4.63 4.34 2cg4A1 ASP 81 HB2 0.08 0.34 0.16 -0.04 2.71 3.25 2cg4A1 ASP 81 HB3 0.06 -0.10 0.12 -0.04 2.70 2.74 2cg4A1 TYR 82 H 0.23 0.40 -0.28 -0.55 8.29 8.08 2cg4A1 TYR 82 HA 0.08 -0.02 0.31 -0.75 4.56 4.17 2cg4A1 TYR 82 HB2 0.16 0.05 0.12 -0.04 3.06 3.35 2cg4A1 TYR 82 HB3 0.08 0.06 0.12 -0.04 2.98 3.20 2cg4A1 TYR 82 HD2 0.05 -0.03 -0.05 -0.04 7.15 7.09 2cg4A1 TYR 82 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.75 2cg4A1 PRO 83 HA -0.42 0.08 0.42 -0.51 4.44 4.00 2cg4A1 PRO 83 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 2cg4A1 PRO 83 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 2cg4A1 PRO 83 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 2cg4A1 PRO 83 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2cg4A1 PRO 83 HD2 0.06 0.29 -0.07 -0.04 3.68 3.91 2cg4A1 PRO 83 HD3 0.22 0.08 0.07 -0.04 3.65 3.98 2cg4A1 SER 84 H -0.04 0.22 -0.28 -0.55 8.46 7.81 2cg4A1 SER 84 HA -0.05 0.12 0.58 -0.75 4.49 4.39 2cg4A1 SER 84 HB2 -0.01 -0.00 -0.01 -0.04 3.95 3.89 2cg4A1 SER 84 HB3 -0.02 0.02 0.03 -0.04 3.93 3.92 2cg4A1 ALA 85 H -0.00 0.51 0.08 -0.55 8.40 8.44 2cg4A1 ALA 85 HA 0.00 -0.01 0.53 -0.75 4.34 4.11 2cg4A1 ALA 85 HB3 0.06 0.02 0.01 -0.04 1.41 1.45 2cg4A1 LEU 86 H -0.15 0.71 -0.14 -0.55 8.37 8.24 2cg4A1 LEU 86 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2cg4A1 LEU 86 HB2 -0.42 0.02 0.05 -0.04 1.64 1.25 2cg4A1 LEU 86 HB3 -0.34 0.11 0.09 -0.04 1.64 1.46 2cg4A1 LEU 86 HG -0.10 -0.01 -0.19 -0.04 1.64 1.30 2cg4A1 LEU 86 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 2cg4A1 LEU 86 HD23 -0.22 0.00 -0.06 -0.04 0.89 0.57 2cg4A1 ALA 87 H -0.10 0.38 -0.21 -0.55 8.40 7.92 2cg4A1 ALA 87 HA -0.06 0.02 0.43 -0.75 4.34 3.98 2cg4A1 ALA 87 HB3 -0.05 0.03 0.14 -0.04 1.41 1.48 2cg4A1 LYS 88 H -0.03 0.49 -0.13 -0.55 8.42 8.19 2cg4A1 LYS 88 HA -0.02 0.04 0.61 -0.75 4.32 4.20 2cg4A1 LYS 88 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 2cg4A1 LYS 88 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 2cg4A1 LYS 88 HG2 -0.02 0.08 0.11 -0.04 1.46 1.59 2cg4A1 LYS 88 HG3 -0.01 -0.10 0.03 -0.04 1.46 1.34 2cg4A1 LYS 88 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 2cg4A1 LYS 88 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2cg4A1 LYS 88 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 2cg4A1 LYS 88 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 2cg4A1 LEU 89 H -0.02 0.47 -0.12 -0.55 8.37 8.16 2cg4A1 LEU 89 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2cg4A1 LEU 89 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2cg4A1 LEU 89 HB3 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2cg4A1 LEU 89 HG 0.01 0.08 -0.02 -0.04 1.64 1.67 2cg4A1 LEU 89 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.74 2cg4A1 LEU 89 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2cg4A1 GLU 90 H -0.03 0.44 -0.22 -0.55 8.60 8.25 2cg4A1 GLU 90 HA -0.03 0.07 0.19 -0.75 4.29 3.78 2cg4A1 GLU 90 HB2 -0.03 -0.05 0.05 -0.04 2.09 2.02 2cg4A1 GLU 90 HB3 -0.04 0.17 0.12 -0.04 1.99 2.20 2cg4A1 GLU 90 HG2 -0.03 -0.06 -0.03 -0.04 2.34 2.18 2cg4A1 GLU 90 HG3 -0.03 0.07 -0.25 -0.04 2.34 2.09 2cg4A1 SER 91 H -0.02 0.24 -0.44 -0.55 8.46 7.70 2cg4A1 SER 91 HA -0.01 0.03 0.49 -0.75 4.49 4.23 2cg4A1 SER 91 HB2 -0.01 0.09 0.01 -0.04 3.95 4.00 2cg4A1 SER 91 HB3 -0.01 -0.10 0.13 -0.04 3.93 3.91 2cg4A1 LEU 92 H -0.02 0.56 -0.47 -0.55 8.37 7.90 2cg4A1 LEU 92 HA -0.00 0.05 0.76 -0.75 4.35 4.41 2cg4A1 LEU 92 HB2 -0.02 0.14 0.16 -0.04 1.64 1.89 2cg4A1 LEU 92 HB3 -0.01 -0.24 0.03 -0.04 1.64 1.39 2cg4A1 LEU 92 HG -0.01 0.18 -0.03 -0.04 1.64 1.74 2cg4A1 LEU 92 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2cg4A1 LEU 92 HD23 -0.01 -0.00 -0.07 -0.04 0.89 0.77 2cg4A1 ASP 93 H 0.00 0.11 0.19 -0.55 8.40 8.15 2cg4A1 ASP 93 HA -0.01 0.24 0.35 -0.75 4.63 4.45 2cg4A1 ASP 93 HB2 0.01 -0.07 0.09 -0.04 2.71 2.70 2cg4A1 ASP 93 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 2cg4A1 GLU 94 H 0.00 -0.00 -0.17 -0.55 8.60 7.88 2cg4A1 GLU 94 HA 0.01 0.17 0.55 -0.75 4.29 4.26 2cg4A1 GLU 94 HB2 0.00 -0.06 -0.05 -0.04 2.09 1.94 2cg4A1 GLU 94 HB3 0.04 0.05 0.07 -0.04 1.99 2.11 2cg4A1 GLU 94 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.29 2cg4A1 GLU 94 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 2cg4A1 VAL 95 H -0.02 0.16 -0.36 -0.55 8.24 7.47 2cg4A1 VAL 95 HA -0.06 0.16 0.87 -0.75 4.13 4.35 2cg4A1 VAL 95 HB -0.03 0.28 0.16 -0.04 2.12 2.48 2cg4A1 VAL 95 HG13 -0.04 -0.03 -0.16 -0.04 0.97 0.70 2cg4A1 VAL 95 HG23 -0.03 -0.06 -0.03 -0.04 0.95 0.79 2cg4A1 THR 96 H -0.08 0.33 0.26 -0.55 8.28 8.24 2cg4A1 THR 96 HA -0.06 0.23 0.71 -0.75 4.39 4.51 2cg4A1 THR 96 HB -0.07 -0.03 0.07 -0.04 4.32 4.25 2cg4A1 THR 96 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.03 2cg4A1 GLU 97 H -0.07 0.32 0.20 -0.55 8.60 8.50 2cg4A1 GLU 97 HA -0.13 0.21 0.78 -0.75 4.29 4.40 2cg4A1 GLU 97 HB2 0.06 -0.17 -0.00 -0.04 2.09 1.93 2cg4A1 GLU 97 HB3 -0.11 0.03 0.05 -0.04 1.99 1.92 2cg4A1 GLU 97 HG2 -0.02 0.23 -0.10 -0.04 2.34 2.41 2cg4A1 GLU 97 HG3 -0.03 -0.13 -0.45 -0.04 2.34 1.69 2cg4A1 ALA 98 H -0.39 0.36 0.23 -0.55 8.40 8.05 2cg4A1 ALA 98 HA 0.02 0.17 0.75 -0.75 4.34 4.52 2cg4A1 ALA 98 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 2cg4A1 TYR 99 H 0.27 0.45 0.35 -0.55 8.29 8.81 2cg4A1 TYR 99 HA 0.16 0.17 0.98 -0.75 4.56 5.11 2cg4A1 TYR 99 HB2 0.26 -0.02 0.03 -0.04 3.06 3.28 2cg4A1 TYR 99 HB3 0.15 0.03 -0.10 -0.04 2.98 3.02 2cg4A1 TYR 99 HD2 0.15 0.09 -0.10 -0.04 7.15 7.24 2cg4A1 TYR 99 HE2 0.14 -0.01 -0.09 -0.04 6.85 6.84 2cg4A1 TYR 100 H 0.32 0.21 0.15 -0.55 8.29 8.42 2cg4A1 TYR 100 HA -0.01 0.25 0.96 -0.75 4.56 5.01 2cg4A1 TYR 100 HB2 -0.12 -0.03 0.10 -0.04 3.06 2.97 2cg4A1 TYR 100 HB3 -0.00 -0.03 0.24 -0.04 2.98 3.14 2cg4A1 TYR 100 HD2 -0.66 -0.03 0.01 -0.04 7.15 6.43 2cg4A1 TYR 100 HE2 -0.24 -0.05 -0.00 -0.04 6.85 6.51 2cg4A1 THR 101 H -0.20 0.27 -0.02 -0.55 8.28 7.78 2cg4A1 THR 101 HA -0.04 0.18 0.82 -0.75 4.39 4.60 2cg4A1 THR 101 HB -0.11 -0.02 0.08 -0.04 4.32 4.23 2cg4A1 THR 101 HG23 0.05 -0.02 -0.24 -0.04 1.22 0.97 2cg4A1 THR 102 H -0.11 -0.02 0.15 -0.55 8.28 7.75 2cg4A1 THR 102 HA -0.15 0.04 0.58 -0.75 4.39 4.10 2cg4A1 THR 102 HB -0.11 0.00 0.13 -0.04 4.32 4.30 2cg4A1 THR 102 HG23 -0.06 -0.03 0.02 -0.04 1.22 1.12 2cg4A1 GLY 103 HA2 -0.30 0.02 0.31 -0.51 4.01 3.54 2cg4A1 GLY 103 HA3 -0.22 0.18 0.81 -0.51 4.01 4.27 2cg4A1 HIS 104 H -0.29 0.07 0.12 -0.55 8.41 7.77 2cg4A1 HIS 104 HA -0.19 0.09 0.21 -0.75 4.63 3.99 2cg4A1 HIS 104 HB2 -0.80 -0.03 0.05 -0.04 3.26 2.45 2cg4A1 HIS 104 HB3 -0.35 -0.01 -0.03 -0.04 3.20 2.77 2cg4A1 HIS 104 HD2 -0.12 0.01 -0.01 -0.04 6.97 6.80 2cg4A1 HIS 104 HE1 -0.12 -0.00 -0.00 -0.04 7.75 7.58 2cg4A1 TYR 105 H -0.14 0.08 -0.21 -0.55 8.29 7.47 2cg4A1 TYR 105 HA 0.05 0.06 0.27 -0.75 4.56 4.18 2cg4A1 TYR 105 HB2 0.03 0.02 -0.14 -0.04 3.06 2.93 2cg4A1 TYR 105 HB3 0.11 0.09 -0.01 -0.04 2.98 3.12 2cg4A1 TYR 105 HD2 -0.03 0.06 -0.19 -0.04 7.15 6.95 2cg4A1 TYR 105 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.76 2cg4A1 SER 106 H 0.16 0.33 0.37 -0.55 8.46 8.77 2cg4A1 SER 106 HA -0.05 0.15 0.74 -0.75 4.49 4.57 2cg4A1 SER 106 HB2 0.13 -0.03 0.08 -0.04 3.95 4.10 2cg4A1 SER 106 HB3 0.10 -0.03 0.10 -0.04 3.93 4.06 2cg4A1 ILE 107 H 0.15 0.29 0.24 -0.55 8.25 8.38 2cg4A1 ILE 107 HA 0.17 0.34 0.93 -0.75 4.18 4.87 2cg4A1 ILE 107 HB 0.15 -0.08 0.01 -0.04 1.89 1.93 2cg4A1 ILE 107 HG12 0.45 0.13 -0.23 -0.04 1.49 1.81 2cg4A1 ILE 107 HG13 0.22 -0.12 -0.19 -0.04 1.21 1.08 2cg4A1 ILE 107 HG23 0.24 0.01 -0.04 -0.04 0.93 1.10 2cg4A1 ILE 107 HD13 0.22 -0.00 -0.12 -0.04 0.88 0.93 2cg4A1 PHE 108 H 0.32 0.65 0.31 -0.55 8.34 9.06 2cg4A1 PHE 108 HA 0.01 0.25 1.03 -0.75 4.62 5.15 2cg4A1 PHE 108 HB2 0.09 0.00 -0.08 -0.04 3.15 3.13 2cg4A1 PHE 108 HB3 0.15 -0.03 0.09 -0.04 3.06 3.23 2cg4A1 PHE 108 HD2 -0.16 -0.02 -0.08 -0.04 7.28 6.99 2cg4A1 PHE 108 HE2 -0.34 -0.01 -0.14 -0.04 7.38 6.85 2cg4A1 PHE 108 HZ -0.34 -0.01 -0.07 -0.04 7.32 6.86 2cg4A1 ILE 109 H -0.26 0.63 0.34 -0.55 8.25 8.41 2cg4A1 ILE 109 HA 0.03 0.20 1.01 -0.75 4.18 4.67 2cg4A1 ILE 109 HB -0.04 0.22 0.13 -0.04 1.89 2.15 2cg4A1 ILE 109 HG12 -0.09 0.06 0.06 -0.04 1.49 1.48 2cg4A1 ILE 109 HG13 -0.11 -0.07 -0.40 -0.04 1.21 0.59 2cg4A1 ILE 109 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.72 2cg4A1 ILE 109 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.66 2cg4A1 LYS 110 H -0.06 0.35 0.20 -0.55 8.42 8.36 2cg4A1 LYS 110 HA -0.42 0.31 1.12 -0.75 4.32 4.57 2cg4A1 LYS 110 HB2 -0.14 -0.03 0.08 -0.04 1.87 1.73 2cg4A1 LYS 110 HB3 -0.18 -0.09 0.08 -0.04 1.79 1.56 2cg4A1 LYS 110 HG2 -0.55 0.14 0.06 -0.04 1.46 1.06 2cg4A1 LYS 110 HG3 -1.48 -0.03 -0.01 -0.04 1.46 -0.10 2cg4A1 LYS 110 HD2 -0.16 -0.00 -0.06 -0.04 1.69 1.44 2cg4A1 LYS 110 HD3 -0.21 -0.02 -0.09 -0.04 1.68 1.32 2cg4A1 LYS 110 HE2 -0.31 -0.04 -0.08 -0.04 2.99 2.53 2cg4A1 LYS 110 HE3 -0.48 -0.00 -0.08 -0.04 2.99 2.39 2cg4A1 VAL 111 H -0.21 0.44 0.20 -0.55 8.24 8.12 2cg4A1 VAL 111 HA -0.10 0.42 0.89 -0.75 4.13 4.59 2cg4A1 VAL 111 HB -0.05 0.02 -0.20 -0.04 2.12 1.85 2cg4A1 VAL 111 HG13 -0.08 0.00 -0.29 -0.04 0.97 0.56 2cg4A1 VAL 111 HG23 -0.04 -0.03 -0.27 -0.04 0.95 0.58 2cg4A1 MET 112 H -0.06 0.70 0.28 -0.55 8.47 8.84 2cg4A1 MET 112 HA -0.03 0.07 0.93 -0.75 4.52 4.73 2cg4A1 MET 112 HB2 -0.15 0.08 0.17 -0.04 2.15 2.22 2cg4A1 MET 112 HB3 -0.20 -0.01 -0.03 -0.04 2.03 1.75 2cg4A1 MET 112 HG2 -0.15 -0.05 -0.17 -0.04 2.63 2.22 2cg4A1 MET 112 HG3 -0.19 0.03 -0.03 -0.04 2.56 2.32 2cg4A1 MET 112 HE3 -0.11 0.01 -0.07 -0.04 2.10 1.90 2cg4A1 CYS 113 H 0.09 0.58 0.17 -0.55 8.50 8.80 2cg4A1 CYS 113 HA 0.14 0.18 0.92 -0.75 4.58 5.07 2cg4A1 CYS 113 HB2 0.03 0.23 0.00 -0.04 2.97 3.18 2cg4A1 CYS 113 HB3 0.02 -0.19 0.02 -0.04 2.97 2.77 2cg4A1 ARG 114 H -0.06 0.10 0.19 -0.55 8.46 8.13 2cg4A1 ARG 114 HA -0.20 0.23 0.89 -0.75 4.34 4.51 2cg4A1 ARG 114 HB2 -0.15 -0.12 0.21 -0.04 1.90 1.80 2cg4A1 ARG 114 HB3 -0.15 0.01 0.10 -0.04 1.80 1.72 2cg4A1 ARG 114 HG2 -0.48 0.33 -0.00 -0.04 1.67 1.47 2cg4A1 ARG 114 HG3 -0.74 -0.07 -0.06 -0.04 1.67 0.76 2cg4A1 ARG 114 HD2 -0.17 -0.10 0.04 -0.04 3.22 2.95 2cg4A1 ARG 114 HD3 -0.21 0.04 0.04 -0.04 3.22 3.04 2cg4A1 SER 115 H -0.03 0.07 0.16 -0.55 8.46 8.11 2cg4A1 SER 115 HA -0.02 0.29 0.76 -0.75 4.49 4.76 2cg4A1 SER 115 HB2 -0.02 -0.00 0.17 -0.04 3.95 4.06 2cg4A1 SER 115 HB3 -0.04 0.22 -0.12 -0.04 3.93 3.95 2cg4A1 ILE 116 H -0.00 0.27 0.14 -0.55 8.25 8.11 2cg4A1 ILE 116 HA 0.01 0.12 0.53 -0.75 4.18 4.08 2cg4A1 ILE 116 HB 0.01 0.06 0.10 -0.04 1.89 2.01 2cg4A1 ILE 116 HG12 0.00 0.02 0.00 -0.04 1.49 1.47 2cg4A1 ILE 116 HG13 0.00 0.01 -0.45 -0.04 1.21 0.73 2cg4A1 ILE 116 HG23 0.00 0.03 0.04 -0.04 0.93 0.97 2cg4A1 ILE 116 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 2cg4A1 ASP 117 H -0.00 0.07 -0.18 -0.55 8.40 7.74 2cg4A1 ASP 117 HA 0.01 0.17 0.58 -0.75 4.63 4.63 2cg4A1 ASP 117 HB2 -0.01 0.03 0.08 -0.04 2.71 2.78 2cg4A1 ASP 117 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.64 2cg4A1 ALA 118 H -0.01 0.02 -0.12 -0.55 8.40 7.75 2cg4A1 ALA 118 HA 0.03 0.11 0.58 -0.75 4.34 4.30 2cg4A1 ALA 118 HB3 -0.01 0.01 0.16 -0.04 1.41 1.53 2cg4A1 LEU 119 H 0.01 0.61 -0.03 -0.55 8.37 8.41 2cg4A1 LEU 119 HA 0.02 0.02 0.36 -0.75 4.35 3.99 2cg4A1 LEU 119 HB2 0.01 0.05 0.01 -0.04 1.64 1.67 2cg4A1 LEU 119 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 2cg4A1 LEU 119 HG 0.00 -0.02 -0.29 -0.04 1.64 1.29 2cg4A1 LEU 119 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 2cg4A1 LEU 119 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 2cg4A1 GLN 120 H 0.03 0.43 -0.35 -0.55 8.47 8.03 2cg4A1 GLN 120 HA 0.01 0.01 0.45 -0.75 4.36 4.08 2cg4A1 GLN 120 HB2 0.02 0.02 0.13 -0.04 2.15 2.27 2cg4A1 GLN 120 HB3 0.03 0.14 0.20 -0.04 2.02 2.35 2cg4A1 GLN 120 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.32 2cg4A1 GLN 120 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 2cg4A1 GLN 120 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.92 2cg4A1 GLN 120 HE22 0.03 -0.02 0.06 -0.04 7.69 7.72 2cg4A1 HIS 121 H 0.12 0.37 -0.20 -0.55 8.41 8.16 2cg4A1 HIS 121 HA -0.00 0.04 0.46 -0.75 4.63 4.38 2cg4A1 HIS 121 HB2 -0.01 0.02 0.11 -0.04 3.26 3.34 2cg4A1 HIS 121 HB3 -0.01 0.08 0.20 -0.04 3.20 3.42 2cg4A1 HIS 121 HD2 -0.00 -0.01 -0.16 -0.04 6.97 6.75 2cg4A1 HIS 121 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.71 2cg4A1 VAL 122 H 0.07 0.53 -0.06 -0.55 8.24 8.24 2cg4A1 VAL 122 HA -0.07 0.04 0.50 -0.75 4.13 3.84 2cg4A1 VAL 122 HB 0.01 0.07 0.10 -0.04 2.12 2.25 2cg4A1 VAL 122 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2cg4A1 VAL 122 HG23 0.07 0.05 0.00 -0.04 0.95 1.03 2cg4A1 LEU 123 H -0.01 0.64 -0.02 -0.55 8.37 8.43 2cg4A1 LEU 123 HA -0.02 -0.03 0.39 -0.75 4.35 3.93 2cg4A1 LEU 123 HB2 -0.01 0.15 0.16 -0.04 1.64 1.90 2cg4A1 LEU 123 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.55 2cg4A1 LEU 123 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 2cg4A1 LEU 123 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2cg4A1 LEU 123 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2cg4A1 ILE 124 H -0.05 0.49 -0.25 -0.55 8.25 7.88 2cg4A1 ILE 124 HA -0.03 0.05 0.26 -0.75 4.18 3.70 2cg4A1 ILE 124 HB -0.06 0.07 0.14 -0.04 1.89 1.99 2cg4A1 ILE 124 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.39 2cg4A1 ILE 124 HG13 -0.01 0.11 0.12 -0.04 1.21 1.39 2cg4A1 ILE 124 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.78 2cg4A1 ILE 124 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2cg4A1 ASN 125 H -0.19 0.49 -0.07 -0.55 8.53 8.21 2cg4A1 ASN 125 HA -0.10 0.15 0.45 -0.75 4.76 4.50 2cg4A1 ASN 125 HB2 -0.66 0.20 0.13 -0.04 2.88 2.51 2cg4A1 ASN 125 HB3 -0.24 -0.04 0.04 -0.04 2.79 2.51 2cg4A1 ASN 125 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 2cg4A1 ASN 125 HD22 -0.66 0.03 0.11 -0.04 7.74 7.17 2cg4A1 LYS 126 H -0.11 0.47 0.08 -0.55 8.42 8.30 2cg4A1 LYS 126 HA -0.05 0.23 0.99 -0.75 4.32 4.74 2cg4A1 LYS 126 HB2 -0.04 -0.01 0.14 -0.04 1.87 1.92 2cg4A1 LYS 126 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 2cg4A1 LYS 126 HG2 -0.02 0.06 -0.05 -0.04 1.46 1.41 2cg4A1 LYS 126 HG3 -0.10 -0.04 -0.21 -0.04 1.46 1.06 2cg4A1 LYS 126 HD2 0.02 -0.08 -0.01 -0.04 1.69 1.58 2cg4A1 LYS 126 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2cg4A1 LYS 126 HE2 0.07 0.05 -0.04 -0.04 2.99 3.02 2cg4A1 LYS 126 HE3 0.18 -0.03 -0.07 -0.04 2.99 3.02 2cg4A1 ILE 127 H -0.04 0.50 0.14 -0.55 8.25 8.29 2cg4A1 ILE 127 HA -0.02 0.14 0.55 -0.75 4.18 4.10 2cg4A1 ILE 127 HB -0.02 0.04 0.11 -0.04 1.89 1.98 2cg4A1 ILE 127 HG12 -0.02 0.04 -0.10 -0.04 1.49 1.37 2cg4A1 ILE 127 HG13 -0.02 -0.05 -0.18 -0.04 1.21 0.92 2cg4A1 ILE 127 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 2cg4A1 ILE 127 HD13 -0.02 -0.03 -0.18 -0.04 0.88 0.61 2cg4A1 GLN 128 H -0.03 0.63 0.10 -0.55 8.47 8.63 2cg4A1 GLN 128 HA -0.00 0.04 0.26 -0.75 4.36 3.90 2cg4A1 GLN 128 HB2 -0.02 0.38 0.15 -0.04 2.15 2.62 2cg4A1 GLN 128 HB3 -0.02 0.11 -0.02 -0.04 2.02 2.05 2cg4A1 GLN 128 HG2 -0.00 0.02 -0.02 -0.04 2.40 2.36 2cg4A1 GLN 128 HG3 0.00 -0.02 -0.03 -0.04 2.39 2.30 2cg4A1 GLN 128 HE21 -0.00 -0.08 -0.10 -0.04 6.97 6.75 2cg4A1 GLN 128 HE22 -0.01 0.05 -0.08 -0.04 7.69 7.61 2cg4A1 THR 129 H -0.03 0.01 -0.65 -0.55 8.28 7.07 2cg4A1 THR 129 HA -0.01 0.11 0.54 -0.75 4.39 4.27 2cg4A1 THR 129 HB -0.02 -0.08 -0.00 -0.04 4.32 4.18 2cg4A1 THR 129 HG23 -0.03 0.06 0.04 -0.04 1.22 1.25 2cg4A1 ILE 130 H -0.01 0.26 -0.54 -0.55 8.25 7.41 2cg4A1 ILE 130 HA -0.00 -0.03 0.47 -0.75 4.18 3.86 2cg4A1 ILE 130 HB 0.00 0.30 0.16 -0.04 1.89 2.31 2cg4A1 ILE 130 HG12 -0.01 -0.09 0.02 -0.04 1.49 1.38 2cg4A1 ILE 130 HG13 -0.01 0.17 0.05 -0.04 1.21 1.38 2cg4A1 ILE 130 HG23 0.01 -0.07 -0.13 -0.04 0.93 0.69 2cg4A1 ILE 130 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 2cg4A1 ASP 131 H 0.00 0.07 0.19 -0.55 8.40 8.11 2cg4A1 ASP 131 HA 0.01 0.22 -0.02 -0.75 4.63 4.08 2cg4A1 ASP 131 HB2 0.00 0.09 0.11 -0.04 2.71 2.88 2cg4A1 ASP 131 HB3 0.00 -0.08 0.15 -0.04 2.70 2.74 2cg4A1 GLU 132 H 0.01 0.02 -0.13 -0.55 8.60 7.96 2cg4A1 GLU 132 HA 0.03 0.08 0.56 -0.75 4.29 4.20 2cg4A1 GLU 132 HB2 0.03 0.03 -0.02 -0.04 2.09 2.09 2cg4A1 GLU 132 HB3 0.04 -0.09 0.12 -0.04 1.99 2.03 2cg4A1 GLU 132 HG2 0.03 -0.01 0.08 -0.04 2.34 2.39 2cg4A1 GLU 132 HG3 0.02 0.03 0.02 -0.04 2.34 2.38 2cg4A1 ILE 133 H 0.02 0.53 -0.43 -0.55 8.25 7.83 2cg4A1 ILE 133 HA 0.04 -0.03 0.52 -0.75 4.18 3.95 2cg4A1 ILE 133 HB 0.02 0.40 0.07 -0.04 1.89 2.34 2cg4A1 ILE 133 HG12 0.05 -0.07 -0.15 -0.04 1.49 1.28 2cg4A1 ILE 133 HG13 0.04 -0.18 -0.25 -0.04 1.21 0.78 2cg4A1 ILE 133 HG23 0.03 0.00 -0.33 -0.04 0.93 0.59 2cg4A1 ILE 133 HD13 0.02 -0.00 -0.06 -0.04 0.88 0.79 2cg4A1 GLN 134 H 0.05 0.49 0.42 -0.55 8.47 8.88 2cg4A1 GLN 134 HA 0.03 0.17 0.80 -0.75 4.36 4.61 2cg4A1 GLN 134 HB2 0.03 -0.03 -0.00 -0.04 2.15 2.11 2cg4A1 GLN 134 HB3 0.04 -0.04 -0.21 -0.04 2.02 1.76 2cg4A1 GLN 134 HG2 0.05 -0.05 -0.14 -0.04 2.40 2.21 2cg4A1 GLN 134 HG3 0.03 0.00 -0.48 -0.04 2.39 1.90 2cg4A1 GLN 134 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 2cg4A1 GLN 134 HE22 0.04 0.13 -0.14 -0.04 7.69 7.67 2cg4A1 SER 135 H 0.05 0.41 0.29 -0.55 8.46 8.67 2cg4A1 SER 135 HA 0.03 0.16 0.60 -0.75 4.49 4.53 2cg4A1 SER 135 HB2 0.05 0.08 0.08 -0.04 3.95 4.11 2cg4A1 SER 135 HB3 0.04 0.09 -0.05 -0.04 3.93 3.96 2cg4A1 THR 136 H 0.03 0.20 0.16 -0.55 8.28 8.12 2cg4A1 THR 136 HA 0.03 0.29 0.86 -0.75 4.39 4.82 2cg4A1 THR 136 HB -0.00 -0.05 -0.05 -0.04 4.32 4.18 2cg4A1 THR 136 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 2cg4A1 GLU 137 H -0.03 0.53 0.20 -0.55 8.60 8.76 2cg4A1 GLU 137 HA 0.04 0.13 0.62 -0.75 4.29 4.33 2cg4A1 GLU 137 HB2 0.15 -0.03 0.14 -0.04 2.09 2.31 2cg4A1 GLU 137 HB3 0.13 0.00 0.00 -0.04 1.99 2.08 2cg4A1 GLU 137 HG2 0.08 0.01 0.07 -0.04 2.34 2.46 2cg4A1 GLU 137 HG3 0.11 0.10 -0.19 -0.04 2.34 2.32 2cg4A1 THR 138 H 0.02 0.19 0.08 -0.55 8.28 8.03 2cg4A1 THR 138 HA 0.00 0.28 1.21 -0.75 4.39 5.13 2cg4A1 THR 138 HB -0.02 0.05 -0.05 -0.04 4.32 4.26 2cg4A1 THR 138 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 2cg4A1 LEU 139 H 0.08 0.92 0.37 -0.55 8.37 9.20 2cg4A1 LEU 139 HA 0.08 0.11 0.85 -0.75 4.35 4.64 2cg4A1 LEU 139 HB2 0.23 -0.06 0.24 -0.04 1.64 2.01 2cg4A1 LEU 139 HB3 0.15 0.04 0.02 -0.04 1.64 1.81 2cg4A1 LEU 139 HG 0.11 0.02 -0.05 -0.04 1.64 1.69 2cg4A1 LEU 139 HD13 0.17 -0.03 -0.24 -0.04 0.93 0.79 2cg4A1 LEU 139 HD23 0.17 -0.00 -0.03 -0.04 0.89 0.98 2cg4A1 ILE 140 H 0.05 0.17 0.10 -0.55 8.25 8.02 2cg4A1 ILE 140 HA 0.03 0.09 0.42 -0.75 4.18 3.96 2cg4A1 ILE 140 HB 0.03 -0.03 0.10 -0.04 1.89 1.95 2cg4A1 ILE 140 HG12 0.02 -0.02 -0.15 -0.04 1.49 1.30 2cg4A1 ILE 140 HG13 0.02 0.03 -0.03 -0.04 1.21 1.19 2cg4A1 ILE 140 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2cg4A1 ILE 140 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.79 2cg4A1 VAL 141 H 0.03 0.58 0.35 -0.55 8.24 8.65 2cg4A1 VAL 141 HA 0.08 0.04 0.68 -0.75 4.13 4.17 2cg4A1 VAL 141 HB 0.02 -0.00 0.07 -0.04 2.12 2.16 2cg4A1 VAL 141 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.77 2cg4A1 VAL 141 HG23 0.07 0.01 -0.11 -0.04 0.95 0.88 2cg4A1 LEU 142 H 0.05 0.10 0.25 -0.55 8.37 8.22 2cg4A1 LEU 142 HA 0.02 0.19 0.79 -0.75 4.35 4.61 2cg4A1 LEU 142 HB2 0.03 -0.01 0.12 -0.04 1.64 1.74 2cg4A1 LEU 142 HB3 0.02 -0.02 0.08 -0.04 1.64 1.68 2cg4A1 LEU 142 HG 0.03 0.12 -0.19 -0.04 1.64 1.56 2cg4A1 LEU 142 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2cg4A1 LEU 142 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 2cg4A1 GLN 143 H 0.04 0.12 0.17 -0.55 8.47 8.26 2cg4A1 GLN 143 HA 0.03 0.12 0.62 -0.75 4.36 4.37 2cg4A1 GLN 143 HB2 0.02 0.02 -0.26 -0.04 2.15 1.90 2cg4A1 GLN 143 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2cg4A1 GLN 143 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.33 2cg4A1 GLN 143 HG3 0.02 0.06 0.07 -0.04 2.39 2.50 2cg4A1 GLN 143 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2cg4A1 GLN 143 HE22 0.02 0.04 -0.02 -0.04 7.69 7.68 2cg4A1 ASN 144 H 0.03 0.18 -0.02 -0.55 8.53 8.17 2cg4A1 ASN 144 HA 0.05 0.20 0.79 -0.75 4.76 5.04 2cg4A1 ASN 144 HB2 0.05 0.01 -0.08 -0.04 2.88 2.81 2cg4A1 ASN 144 HB3 0.03 -0.01 0.08 -0.04 2.79 2.84 2cg4A1 ASN 144 HD21 0.06 0.13 -0.09 -0.04 7.03 7.09 2cg4A1 ASN 144 HD22 0.06 -0.02 -0.07 -0.04 7.74 7.68 2cg4A1 PRO 145 HA 0.02 0.06 0.20 -0.51 4.44 4.22 2cg4A1 PRO 145 HB2 0.02 0.05 -0.07 -0.04 2.28 2.24 2cg4A1 PRO 145 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2cg4A1 PRO 145 HG2 0.02 0.01 0.04 -0.04 2.03 2.07 2cg4A1 PRO 145 HG3 0.02 0.05 0.00 -0.04 2.03 2.06 2cg4A1 PRO 145 HD2 0.04 0.19 0.00 -0.04 3.68 3.87 2cg4A1 PRO 145 HD3 0.03 0.04 -0.27 -0.04 3.65 3.41 2cg4A1 ILE 146 H 0.03 0.13 -0.09 -0.55 8.25 7.76 2cg4A1 ILE 146 HA 0.02 0.18 0.90 -0.75 4.18 4.53 2cg4A1 ILE 146 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 2cg4A1 ILE 146 HG12 0.02 0.06 -0.06 -0.04 1.49 1.47 2cg4A1 ILE 146 HG13 0.02 -0.09 -0.21 -0.04 1.21 0.89 2cg4A1 ILE 146 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 2cg4A1 ILE 146 HD13 0.01 0.00 -0.04 -0.04 0.88 0.82 2cg4A1 MET 147 H 0.02 0.29 0.02 -0.55 8.47 8.25 2cg4A1 MET 147 HA 0.04 0.08 0.27 -0.75 4.52 4.15 2cg4A1 MET 147 HB2 0.02 -0.01 0.06 -0.04 2.15 2.19 2cg4A1 MET 147 HB3 0.03 0.02 0.03 -0.04 2.03 2.06 2cg4A1 MET 147 HG2 0.05 0.25 0.26 -0.04 2.63 3.14 2cg4A1 MET 147 HG3 0.03 -0.03 -0.04 -0.04 2.56 2.49 2cg4A1 MET 147 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 2cg4A1 ARG 148 H 0.03 0.20 -0.02 -0.55 8.46 8.12 2cg4A1 ARG 148 HA 0.02 0.16 0.55 -0.75 4.34 4.32 2cg4A1 ARG 148 HB2 0.02 -0.03 0.21 -0.04 1.90 2.05 2cg4A1 ARG 148 HB3 0.02 0.08 -0.10 -0.04 1.80 1.77 2cg4A1 ARG 148 HG2 0.02 -0.09 -0.19 -0.04 1.67 1.37 2cg4A1 ARG 148 HG3 0.02 0.12 -0.12 -0.04 1.67 1.65 2cg4A1 ARG 148 HD2 0.02 0.04 -0.03 -0.04 3.22 3.21 2cg4A1 ARG 148 HD3 0.02 -0.01 -0.09 -0.04 3.22 3.09 2cg4A1 THR 149 H 0.02 0.26 0.15 -0.55 8.28 8.16 2cg4A1 THR 149 HA 0.03 0.12 0.56 -0.75 4.39 4.35 2cg4A1 THR 149 HB 0.02 -0.07 -0.04 -0.04 4.32 4.19 2cg4A1 THR 149 HG23 0.02 0.13 -0.15 -0.04 1.22 1.18 2cg4A1 ILE 150 H 0.03 0.12 0.13 -0.55 8.25 7.98 2cg4A1 ILE 150 HA 0.02 0.04 0.67 -0.75 4.18 4.16 2cg4A1 ILE 150 HB 0.02 -0.01 -0.05 -0.04 1.89 1.81 2cg4A1 ILE 150 HG12 0.03 -0.00 0.10 -0.04 1.49 1.57 2cg4A1 ILE 150 HG13 0.02 0.01 -0.08 -0.04 1.21 1.12 2cg4A1 ILE 150 HG23 0.03 0.01 0.05 -0.04 0.93 0.98 2cg4A1 ILE 150 HD13 0.02 0.01 -0.05 -0.04 0.88 0.83 2cg4A1 LYS 151 H 0.02 0.12 0.06 -0.55 8.42 8.06 2cg4A1 LYS 151 HA 0.02 0.25 0.84 -0.75 4.32 4.67 2cg4A1 PRO 152 HA 0.01 0.07 -0.17 -0.51 4.44 3.84 2cg4A1 PRO 152 HB2 0.01 -0.01 0.01 -0.04 2.28 2.25 2cg4A1 PRO 152 HB3 0.01 0.06 -0.04 -0.04 2.02 2.02 2cg4A1 PRO 152 HG2 0.01 -0.00 -0.03 -0.04 2.03 1.97 2cg4A1 PRO 152 HG3 0.02 0.06 -0.05 -0.04 2.03 2.01 2cg4A1 PRO 152 HD2 0.02 0.09 0.07 -0.04 3.68 3.81 2cg4A1 PRO 152 HD3 0.02 0.30 -0.07 -0.04 3.65 3.86