============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 14 0.840 29.055 18.754 36.915 -99.200 -91.000 TYR 32 0.840 31.171 18.727 42.739 -99.200 -91.000 PHE 35 1.000 30.474 19.793 49.772 -99.200 -91.000 TYR 50 0.840 21.498 7.777 48.264 -99.200 -91.000 TYR 55 0.840 25.152 12.529 45.587 -99.200 -91.000 PHE 56 1.000 22.930 10.072 37.853 -99.200 -91.000 PHE 99 1.000 27.603 19.072 54.676 -99.200 -91.000 TYR 106 0.840 28.159 23.924 45.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gxgA1 GLU 6 HA 0.00 -0.05 0.19 -0.75 4.29 3.68 2gxgA1 GLU 6 HB2 0.00 -0.10 0.13 -0.04 2.09 2.08 2gxgA1 GLU 6 HB3 0.00 0.06 0.08 -0.04 1.99 2.09 2gxgA1 GLU 6 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2gxgA1 GLU 6 HG3 0.00 -0.03 0.05 -0.04 2.34 2.32 2gxgA1 ASN 7 H 0.00 0.20 0.12 -0.55 8.53 8.31 2gxgA1 ASN 7 HA 0.00 0.11 0.30 -0.75 4.76 4.42 2gxgA1 ASN 7 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 2gxgA1 ASN 7 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 2gxgA1 ASN 7 HD21 0.00 0.04 0.02 -0.04 7.03 7.05 2gxgA1 ASN 7 HD22 0.00 -0.01 0.03 -0.04 7.74 7.73 2gxgA1 ARG 8 H 0.00 0.11 -0.12 -0.55 8.46 7.89 2gxgA1 ARG 8 HA 0.00 0.13 0.47 -0.75 4.34 4.18 2gxgA1 ARG 8 HB2 0.00 -0.01 0.10 -0.04 1.90 1.95 2gxgA1 ARG 8 HB3 -0.00 0.06 0.04 -0.04 1.80 1.86 2gxgA1 ARG 8 HG2 0.00 0.05 0.02 -0.04 1.67 1.70 2gxgA1 ARG 8 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 2gxgA1 ARG 8 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 2gxgA1 ARG 8 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 2gxgA1 ILE 9 H 0.00 0.12 -0.14 -0.55 8.25 7.68 2gxgA1 ILE 9 HA -0.00 0.08 0.50 -0.75 4.18 4.01 2gxgA1 ILE 9 HB -0.00 -0.00 0.08 -0.04 1.89 1.92 2gxgA1 ILE 9 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.37 2gxgA1 ILE 9 HG13 -0.00 -0.01 0.08 -0.04 1.21 1.23 2gxgA1 ILE 9 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 2gxgA1 ILE 9 HD13 0.00 0.02 -0.00 -0.04 0.88 0.85 2gxgA1 GLN 10 H 0.00 0.35 -0.28 -0.55 8.47 8.00 2gxgA1 GLN 10 HA 0.00 0.03 0.48 -0.75 4.36 4.11 2gxgA1 GLN 10 HB2 0.00 0.18 0.09 -0.04 2.15 2.38 2gxgA1 GLN 10 HB3 0.00 0.05 0.03 -0.04 2.02 2.07 2gxgA1 GLN 10 HG2 0.01 -0.05 0.04 -0.04 2.40 2.35 2gxgA1 GLN 10 HG3 0.00 -0.01 0.04 -0.04 2.39 2.38 2gxgA1 GLN 10 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2gxgA1 GLN 10 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2gxgA1 ILE 11 H 0.00 0.49 -0.15 -0.55 8.25 8.04 2gxgA1 ILE 11 HA 0.01 0.03 0.46 -0.75 4.18 3.93 2gxgA1 ILE 11 HB 0.00 0.16 0.20 -0.04 1.89 2.21 2gxgA1 ILE 11 HG12 0.01 -0.04 0.06 -0.04 1.49 1.48 2gxgA1 ILE 11 HG13 0.00 0.17 0.12 -0.04 1.21 1.47 2gxgA1 ILE 11 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 2gxgA1 ILE 11 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 2gxgA1 MET 12 H 0.00 0.37 -0.14 -0.55 8.47 8.15 2gxgA1 MET 12 HA -0.00 0.03 0.42 -0.75 4.52 4.22 2gxgA1 MET 12 HB2 -0.00 0.08 0.17 -0.04 2.15 2.35 2gxgA1 MET 12 HB3 -0.01 -0.02 0.08 -0.04 2.03 2.04 2gxgA1 MET 12 HG2 -0.00 0.25 0.14 -0.04 2.63 2.98 2gxgA1 MET 12 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 2gxgA1 MET 12 HE3 -0.02 0.00 0.01 -0.04 2.10 2.05 2gxgA1 SER 13 H 0.00 0.61 -0.05 -0.55 8.46 8.47 2gxgA1 SER 13 HA 0.01 0.03 0.48 -0.75 4.49 4.26 2gxgA1 SER 13 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 2gxgA1 SER 13 HB3 0.01 -0.01 0.08 -0.04 3.93 3.97 2gxgA1 THR 14 H 0.01 0.57 -0.19 -0.55 8.28 8.12 2gxgA1 THR 14 HA 0.02 0.02 0.66 -0.75 4.39 4.34 2gxgA1 THR 14 HB 0.01 0.10 0.20 -0.04 4.32 4.59 2gxgA1 THR 14 HG23 0.01 -0.02 -0.02 -0.04 1.22 1.15 2gxgA1 ILE 15 H 0.02 0.62 -0.05 -0.55 8.25 8.29 2gxgA1 ILE 15 HA 0.04 -0.01 0.45 -0.75 4.18 3.91 2gxgA1 ILE 15 HB 0.01 0.14 0.23 -0.04 1.89 2.23 2gxgA1 ILE 15 HG12 0.03 -0.05 0.06 -0.04 1.49 1.48 2gxgA1 ILE 15 HG13 0.02 0.11 0.11 -0.04 1.21 1.41 2gxgA1 ILE 15 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 2gxgA1 ILE 15 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 2gxgA1 ALA 16 H 0.03 0.47 -0.19 -0.55 8.40 8.16 2gxgA1 ALA 16 HA 0.08 0.01 0.41 -0.75 4.34 4.09 2gxgA1 ALA 16 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 2gxgA1 LYS 17 H 0.04 0.54 -0.14 -0.55 8.42 8.31 2gxgA1 LYS 17 HA 0.04 -0.01 0.48 -0.75 4.32 4.08 2gxgA1 LYS 17 HB2 0.02 0.10 0.20 -0.04 1.87 2.15 2gxgA1 LYS 17 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2gxgA1 LYS 17 HG2 0.02 -0.06 0.06 -0.04 1.46 1.43 2gxgA1 LYS 17 HG3 0.02 0.11 0.12 -0.04 1.46 1.67 2gxgA1 LYS 17 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2gxgA1 LYS 17 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2gxgA1 LYS 17 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 2gxgA1 LYS 17 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2gxgA1 ILE 18 H 0.05 0.67 -0.11 -0.55 8.25 8.31 2gxgA1 ILE 18 HA 0.02 -0.01 0.50 -0.75 4.18 3.94 2gxgA1 ILE 18 HB 0.06 0.14 0.20 -0.04 1.89 2.26 2gxgA1 ILE 18 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 2gxgA1 ILE 18 HG13 0.03 0.10 0.07 -0.04 1.21 1.37 2gxgA1 ILE 18 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 2gxgA1 ILE 18 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2gxgA1 TYR 19 H 0.17 0.60 -0.11 -0.55 8.29 8.40 2gxgA1 TYR 19 HA 0.04 -0.02 0.25 -0.75 4.56 4.08 2gxgA1 TYR 19 HB2 0.04 0.01 0.10 -0.04 3.06 3.18 2gxgA1 TYR 19 HB3 0.03 0.13 0.19 -0.04 2.98 3.29 2gxgA1 TYR 19 HD2 0.09 0.03 -0.08 -0.04 7.15 7.15 2gxgA1 TYR 19 HE2 0.18 -0.01 -0.04 -0.04 6.85 6.95 2gxgA1 ARG 20 H 0.10 0.57 -0.13 -0.55 8.46 8.44 2gxgA1 ARG 20 HA -0.13 -0.01 0.42 -0.75 4.34 3.86 2gxgA1 ARG 20 HB2 0.03 0.10 0.18 -0.04 1.90 2.17 2gxgA1 ARG 20 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2gxgA1 ARG 20 HG2 0.18 -0.06 0.05 -0.04 1.67 1.79 2gxgA1 ARG 20 HG3 0.15 0.28 0.10 -0.04 1.67 2.16 2gxgA1 ARG 20 HD2 0.05 -0.03 0.01 -0.04 3.22 3.21 2gxgA1 ARG 20 HD3 0.08 -0.02 0.00 -0.04 3.22 3.24 2gxgA1 ALA 21 H -0.04 0.55 -0.10 -0.55 8.40 8.27 2gxgA1 ALA 21 HA -0.07 0.01 0.54 -0.75 4.34 4.07 2gxgA1 ALA 21 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 2gxgA1 MET 22 H -0.11 0.75 -0.03 -0.55 8.47 8.54 2gxgA1 MET 22 HA -0.13 0.01 0.48 -0.75 4.52 4.12 2gxgA1 MET 22 HB2 -0.14 0.14 0.14 -0.04 2.15 2.25 2gxgA1 MET 22 HB3 -0.18 -0.07 -0.04 -0.04 2.03 1.70 2gxgA1 MET 22 HG2 -0.03 0.07 0.06 -0.04 2.63 2.70 2gxgA1 MET 22 HG3 0.02 -0.03 -0.04 -0.04 2.56 2.47 2gxgA1 MET 22 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 2gxgA1 SER 23 H -0.37 0.68 -0.18 -0.55 8.46 8.05 2gxgA1 SER 23 HA -0.50 -0.05 0.43 -0.75 4.49 3.62 2gxgA1 SER 23 HB2 -0.32 0.19 0.22 -0.04 3.95 4.00 2gxgA1 SER 23 HB3 -0.09 -0.11 0.02 -0.04 3.93 3.70 2gxgA1 ARG 24 H -0.15 0.54 -0.08 -0.55 8.46 8.21 2gxgA1 ARG 24 HA -0.07 -0.01 0.48 -0.75 4.34 3.98 2gxgA1 ARG 24 HB2 -0.06 0.02 0.16 -0.04 1.90 1.98 2gxgA1 ARG 24 HB3 -0.08 0.14 0.20 -0.04 1.80 2.03 2gxgA1 ARG 24 HG2 -0.05 -0.00 -0.17 -0.04 1.67 1.40 2gxgA1 ARG 24 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.59 2gxgA1 ARG 24 HD2 -0.04 0.02 0.02 -0.04 3.22 3.19 2gxgA1 ARG 24 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2gxgA1 GLU 25 H -0.14 0.52 -0.17 -0.55 8.60 8.26 2gxgA1 GLU 25 HA -0.09 0.03 0.39 -0.75 4.29 3.86 2gxgA1 GLU 25 HB2 -0.08 0.03 0.12 -0.04 2.09 2.11 2gxgA1 GLU 25 HB3 -0.13 0.07 0.15 -0.04 1.99 2.05 2gxgA1 GLU 25 HG2 -0.07 0.01 0.01 -0.04 2.34 2.25 2gxgA1 GLU 25 HG3 -0.10 -0.03 -0.09 -0.04 2.34 2.07 2gxgA1 LEU 26 H -0.28 0.78 -0.02 -0.55 8.37 8.30 2gxgA1 LEU 26 HA -0.29 0.01 0.47 -0.75 4.35 3.79 2gxgA1 LEU 26 HB2 -0.59 0.19 0.13 -0.04 1.64 1.32 2gxgA1 LEU 26 HB3 -0.71 -0.03 0.07 -0.04 1.64 0.93 2gxgA1 LEU 26 HG -0.59 -0.06 -0.03 -0.04 1.64 0.93 2gxgA1 LEU 26 HD13 -0.55 -0.00 -0.01 -0.04 0.93 0.32 2gxgA1 LEU 26 HD23 -1.30 -0.00 -0.03 -0.04 0.89 -0.49 2gxgA1 ASN 27 H -0.18 0.69 -0.11 -0.55 8.53 8.38 2gxgA1 ASN 27 HA -0.05 -0.10 0.42 -0.75 4.76 4.27 2gxgA1 ASN 27 HB2 -0.06 0.24 0.24 -0.04 2.88 3.27 2gxgA1 ASN 27 HB3 -0.02 -0.01 0.02 -0.04 2.79 2.73 2gxgA1 ASN 27 HD21 0.12 -0.14 0.05 -0.04 7.03 7.03 2gxgA1 ASN 27 HD22 -0.00 0.27 -0.03 -0.04 7.74 7.94 2gxgA1 ARG 28 H -0.09 0.42 -0.25 -0.55 8.46 7.99 2gxgA1 ARG 28 HA -0.04 0.02 0.47 -0.75 4.34 4.03 2gxgA1 ARG 28 HB2 -0.05 -0.00 0.14 -0.04 1.90 1.94 2gxgA1 ARG 28 HB3 -0.07 0.15 0.24 -0.04 1.80 2.08 2gxgA1 ARG 28 HG2 -0.05 0.01 -0.23 -0.04 1.67 1.36 2gxgA1 ARG 28 HG3 -0.04 -0.04 0.03 -0.04 1.67 1.58 2gxgA1 ARG 28 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 2gxgA1 ARG 28 HD3 -0.05 0.02 0.02 -0.04 3.22 3.17 2gxgA1 ARG 29 H -0.11 0.56 -0.03 -0.55 8.46 8.33 2gxgA1 ARG 29 HA -0.06 0.04 0.30 -0.75 4.34 3.86 2gxgA1 ARG 29 HB2 -0.14 0.03 0.13 -0.04 1.90 1.89 2gxgA1 ARG 29 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.68 2gxgA1 ARG 29 HG2 -0.06 -0.04 0.02 -0.04 1.67 1.54 2gxgA1 ARG 29 HG3 -0.09 0.17 0.10 -0.04 1.67 1.81 2gxgA1 ARG 29 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.06 2gxgA1 ARG 29 HD3 -0.06 -0.02 0.01 -0.04 3.22 3.11 2gxgA1 LEU 30 H -0.13 0.74 -0.05 -0.55 8.37 8.39 2gxgA1 LEU 30 HA -0.09 0.02 0.52 -0.75 4.35 4.05 2gxgA1 LEU 30 HB2 -0.07 0.07 -0.07 -0.04 1.64 1.52 2gxgA1 LEU 30 HB3 -0.04 -0.08 -0.13 -0.04 1.64 1.35 2gxgA1 LEU 30 HG -0.29 0.05 0.02 -0.04 1.64 1.38 2gxgA1 LEU 30 HD13 -0.22 -0.04 -0.21 -0.04 0.93 0.42 2gxgA1 LEU 30 HD23 -0.36 0.00 -0.01 -0.04 0.89 0.48 2gxgA1 GLY 31 H -0.05 0.40 -0.43 -0.55 8.43 7.81 2gxgA1 GLY 31 HA2 -0.01 0.02 0.42 -0.51 4.01 3.93 2gxgA1 GLY 31 HA3 -0.02 0.09 0.34 -0.51 4.01 3.91 2gxgA1 GLU 32 H -0.03 0.36 -0.37 -0.55 8.60 8.01 2gxgA1 GLU 32 HA -0.01 0.06 0.55 -0.75 4.29 4.13 2gxgA1 GLU 32 HB2 -0.03 0.15 0.06 -0.04 2.09 2.23 2gxgA1 GLU 32 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.96 2gxgA1 GLU 32 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2gxgA1 GLU 32 HG3 -0.03 0.12 0.10 -0.04 2.34 2.48 2gxgA1 LEU 33 H -0.01 0.45 -0.31 -0.55 8.37 7.96 2gxgA1 LEU 33 HA 0.01 0.14 0.79 -0.75 4.35 4.53 2gxgA1 LEU 33 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 2gxgA1 LEU 33 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 2gxgA1 LEU 33 HG -0.02 0.02 -0.05 -0.04 1.64 1.55 2gxgA1 LEU 33 HD13 0.00 0.00 -0.13 -0.04 0.93 0.76 2gxgA1 LEU 33 HD23 0.00 0.01 -0.02 -0.04 0.89 0.84 2gxgA1 ASN 34 H 0.00 0.45 -0.41 -0.55 8.53 8.03 2gxgA1 ASN 34 HA 0.01 0.07 0.29 -0.75 4.76 4.38 2gxgA1 ASN 34 HB2 0.02 0.20 0.08 -0.04 2.88 3.15 2gxgA1 ASN 34 HB3 0.02 -0.09 0.18 -0.04 2.79 2.86 2gxgA1 ASN 34 HD21 0.01 -0.01 -0.12 -0.04 7.03 6.88 2gxgA1 ASN 34 HD22 0.02 0.06 -0.31 -0.04 7.74 7.46 2gxgA1 LEU 35 H 0.02 0.41 -0.20 -0.55 8.37 8.05 2gxgA1 LEU 35 HA 0.05 0.12 0.84 -0.75 4.35 4.61 2gxgA1 LEU 35 HB2 0.06 0.03 -0.14 -0.04 1.64 1.55 2gxgA1 LEU 35 HB3 0.12 -0.03 -0.13 -0.04 1.64 1.56 2gxgA1 LEU 35 HG 0.07 0.27 -0.34 -0.04 1.64 1.60 2gxgA1 LEU 35 HD13 0.20 -0.03 -0.13 -0.04 0.93 0.93 2gxgA1 LEU 35 HD23 0.08 0.00 -0.19 -0.04 0.89 0.74 2gxgA1 SER 36 H 0.05 0.07 0.11 -0.55 8.46 8.15 2gxgA1 SER 36 HA 0.05 0.30 0.79 -0.75 4.49 4.87 2gxgA1 SER 36 HB2 0.06 -0.03 0.16 -0.04 3.95 4.10 2gxgA1 SER 36 HB3 0.04 0.15 0.10 -0.04 3.93 4.18 2gxgA1 TYR 37 H 0.16 0.22 0.10 -0.55 8.29 8.22 2gxgA1 TYR 37 HA 0.04 0.13 0.37 -0.75 4.56 4.35 2gxgA1 TYR 37 HB2 -0.06 0.07 0.07 -0.04 3.06 3.10 2gxgA1 TYR 37 HB3 0.00 -0.03 0.12 -0.04 2.98 3.03 2gxgA1 TYR 37 HD2 0.02 -0.02 0.03 -0.04 7.15 7.14 2gxgA1 TYR 37 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 2gxgA1 LEU 38 H 0.05 0.10 -0.11 -0.55 8.37 7.87 2gxgA1 LEU 38 HA -0.14 0.14 0.42 -0.75 4.35 4.01 2gxgA1 LEU 38 HB2 -0.03 0.06 0.06 -0.04 1.64 1.69 2gxgA1 LEU 38 HB3 0.01 -0.04 0.04 -0.04 1.64 1.60 2gxgA1 LEU 38 HG -0.03 -0.02 -0.28 -0.04 1.64 1.28 2gxgA1 LEU 38 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2gxgA1 LEU 38 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 2gxgA1 ASP 39 H 0.06 0.02 -0.32 -0.55 8.40 7.61 2gxgA1 ASP 39 HA 0.01 0.03 0.31 -0.75 4.63 4.23 2gxgA1 ASP 39 HB2 0.09 0.11 0.09 -0.04 2.71 2.97 2gxgA1 ASP 39 HB3 0.06 0.08 -0.02 -0.04 2.70 2.78 2gxgA1 PHE 40 H 0.24 0.54 -0.24 -0.55 8.34 8.33 2gxgA1 PHE 40 HA 0.09 0.03 0.45 -0.75 4.62 4.44 2gxgA1 PHE 40 HB2 0.08 0.03 0.02 -0.04 3.15 3.24 2gxgA1 PHE 40 HB3 0.14 0.13 0.11 -0.04 3.06 3.40 2gxgA1 PHE 40 HD2 0.19 0.02 -0.07 -0.04 7.28 7.38 2gxgA1 PHE 40 HE2 0.21 0.05 -0.07 -0.04 7.38 7.53 2gxgA1 PHE 40 HZ 0.20 -0.00 -0.14 -0.04 7.32 7.34 2gxgA1 LEU 41 H 0.01 0.51 -0.17 -0.55 8.37 8.18 2gxgA1 LEU 41 HA -0.34 0.02 0.44 -0.75 4.35 3.72 2gxgA1 LEU 41 HB2 -0.31 0.09 0.16 -0.04 1.64 1.54 2gxgA1 LEU 41 HB3 -0.84 -0.01 0.01 -0.04 1.64 0.75 2gxgA1 LEU 41 HG -0.18 0.12 -0.00 -0.04 1.64 1.54 2gxgA1 LEU 41 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.44 2gxgA1 LEU 41 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 2gxgA1 VAL 42 H -0.15 0.50 -0.18 -0.55 8.24 7.85 2gxgA1 VAL 42 HA -0.15 0.02 0.41 -0.75 4.13 3.65 2gxgA1 VAL 42 HB -0.06 0.13 0.09 -0.04 2.12 2.24 2gxgA1 VAL 42 HG13 -0.04 -0.02 -0.17 -0.04 0.97 0.70 2gxgA1 VAL 42 HG23 -0.06 0.02 -0.04 -0.04 0.95 0.83 2gxgA1 LEU 43 H -0.13 0.50 -0.16 -0.55 8.37 8.03 2gxgA1 LEU 43 HA -0.16 -0.00 0.44 -0.75 4.35 3.88 2gxgA1 LEU 43 HB2 -0.06 0.11 0.14 -0.04 1.64 1.79 2gxgA1 LEU 43 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2gxgA1 LEU 43 HG 0.01 0.09 -0.01 -0.04 1.64 1.70 2gxgA1 LEU 43 HD13 0.16 -0.00 -0.06 -0.04 0.93 0.98 2gxgA1 LEU 43 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 2gxgA1 ARG 44 H -0.45 0.66 -0.09 -0.55 8.46 8.02 2gxgA1 ARG 44 HA -0.95 -0.00 0.37 -0.75 4.34 3.01 2gxgA1 ARG 44 HB2 -0.31 -0.02 0.07 -0.04 1.90 1.60 2gxgA1 ARG 44 HB3 -0.30 0.06 0.17 -0.04 1.80 1.69 2gxgA1 ARG 44 HG2 0.09 -0.04 -0.05 -0.04 1.67 1.64 2gxgA1 ARG 44 HG3 0.00 0.03 -0.27 -0.04 1.67 1.39 2gxgA1 ARG 44 HD2 -0.07 -0.01 0.08 -0.04 3.22 3.19 2gxgA1 ARG 44 HD3 0.34 -0.03 -0.01 -0.04 3.22 3.48 2gxgA1 ALA 45 H -0.23 0.57 -0.24 -0.55 8.40 7.95 2gxgA1 ALA 45 HA 0.06 0.02 0.25 -0.75 4.34 3.91 2gxgA1 ALA 45 HB3 0.16 -0.01 0.05 -0.04 1.41 1.57 2gxgA1 THR 46 H -0.15 0.50 -0.13 -0.55 8.28 7.95 2gxgA1 THR 46 HA -0.08 0.34 0.72 -0.75 4.39 4.62 2gxgA1 THR 46 HB -0.07 -0.17 0.10 -0.04 4.32 4.15 2gxgA1 THR 46 HG23 -0.04 -0.01 0.01 -0.04 1.22 1.14 2gxgA1 SER 47 H -0.33 0.43 -0.41 -0.55 8.46 7.60 2gxgA1 SER 47 HA -0.21 -0.05 0.24 -0.75 4.49 3.71 2gxgA1 SER 47 HB2 -0.37 -0.11 0.04 -0.04 3.95 3.47 2gxgA1 SER 47 HB3 -1.10 0.08 0.07 -0.04 3.93 2.95 2gxgA1 ASP 48 H -0.12 0.27 -0.39 -0.55 8.40 7.61 2gxgA1 ASP 48 HA -0.04 0.12 0.80 -0.75 4.63 4.76 2gxgA1 ASP 48 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.74 2gxgA1 ASP 48 HB3 -0.03 -0.03 -0.01 -0.04 2.70 2.59 2gxgA1 GLY 49 H -0.08 0.40 -0.24 -0.55 8.43 7.96 2gxgA1 GLY 49 HA2 -0.05 -0.03 0.29 -0.51 4.01 3.71 2gxgA1 GLY 49 HA3 -0.06 0.11 0.68 -0.51 4.01 4.23 2gxgA1 PRO 50 HA -0.05 0.27 0.63 -0.51 4.44 4.78 2gxgA1 PRO 50 HB2 -0.04 -0.05 -0.09 -0.04 2.28 2.05 2gxgA1 PRO 50 HB3 -0.03 -0.01 -0.21 -0.04 2.02 1.72 2gxgA1 PRO 50 HG2 -0.03 0.00 0.03 -0.04 2.03 1.99 2gxgA1 PRO 50 HG3 -0.03 0.02 0.06 -0.04 2.03 2.04 2gxgA1 PRO 50 HD2 -0.05 0.09 0.19 -0.04 3.68 3.87 2gxgA1 PRO 50 HD3 -0.04 0.12 0.20 -0.04 3.65 3.89 2gxgA1 LYS 51 H -0.03 0.48 0.38 -0.55 8.42 8.70 2gxgA1 LYS 51 HA -0.11 0.22 1.10 -0.75 4.32 4.77 2gxgA1 LYS 51 HB2 0.04 -0.05 -0.00 -0.04 1.87 1.82 2gxgA1 LYS 51 HB3 0.03 -0.07 0.01 -0.04 1.79 1.71 2gxgA1 LYS 51 HG2 -0.08 0.23 -0.24 -0.04 1.46 1.33 2gxgA1 LYS 51 HG3 0.03 -0.07 -0.25 -0.04 1.46 1.14 2gxgA1 LYS 51 HD2 -0.87 -0.15 -0.05 -0.04 1.69 0.58 2gxgA1 LYS 51 HD3 -0.30 0.10 -0.15 -0.04 1.68 1.29 2gxgA1 LYS 51 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 2gxgA1 LYS 51 HE3 -0.37 -0.10 -0.06 -0.04 2.99 2.41 2gxgA1 THR 52 H -0.01 0.16 0.20 -0.55 8.28 8.08 2gxgA1 THR 52 HA 0.01 0.26 0.67 -0.75 4.39 4.58 2gxgA1 THR 52 HB 0.03 -0.05 0.21 -0.04 4.32 4.46 2gxgA1 THR 52 HG23 -0.00 0.08 0.10 -0.04 1.22 1.35 2gxgA1 MET 53 H 0.02 0.25 0.21 -0.55 8.47 8.41 2gxgA1 MET 53 HA 0.04 0.13 0.44 -0.75 4.52 4.37 2gxgA1 MET 53 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 2gxgA1 MET 53 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 2gxgA1 MET 53 HG2 0.01 0.01 0.08 -0.04 2.63 2.70 2gxgA1 MET 53 HG3 0.01 0.05 0.02 -0.04 2.56 2.60 2gxgA1 MET 53 HE3 0.01 0.00 -0.08 -0.04 2.10 1.99 2gxgA1 ALA 54 H 0.03 0.10 -0.09 -0.55 8.40 7.89 2gxgA1 ALA 54 HA -0.01 0.07 0.44 -0.75 4.34 4.09 2gxgA1 ALA 54 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2gxgA1 TYR 55 H 0.14 0.04 -0.28 -0.55 8.29 7.64 2gxgA1 TYR 55 HA -0.05 0.08 0.43 -0.75 4.56 4.26 2gxgA1 TYR 55 HB2 -0.03 -0.02 0.11 -0.04 3.06 3.08 2gxgA1 TYR 55 HB3 -0.01 0.09 0.13 -0.04 2.98 3.15 2gxgA1 TYR 55 HD2 -0.00 -0.00 -0.12 -0.04 7.15 6.99 2gxgA1 TYR 55 HE2 0.04 0.04 -0.06 -0.04 6.85 6.82 2gxgA1 LEU 56 H 0.15 0.39 -0.23 -0.55 8.37 8.14 2gxgA1 LEU 56 HA 0.12 0.07 0.31 -0.75 4.35 4.09 2gxgA1 LEU 56 HB2 0.06 0.07 0.11 -0.04 1.64 1.84 2gxgA1 LEU 56 HB3 0.08 -0.04 -0.03 -0.04 1.64 1.61 2gxgA1 LEU 56 HG 0.20 0.13 -0.02 -0.04 1.64 1.91 2gxgA1 LEU 56 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.83 2gxgA1 LEU 56 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 2gxgA1 ALA 57 H -0.02 0.42 -0.21 -0.55 8.40 8.04 2gxgA1 ALA 57 HA -0.01 -0.01 0.27 -0.75 4.34 3.83 2gxgA1 ALA 57 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.36 2gxgA1 ASN 58 H -0.17 0.49 -0.12 -0.55 8.53 8.18 2gxgA1 ASN 58 HA -0.34 0.03 0.43 -0.75 4.76 4.13 2gxgA1 ASN 58 HB2 -0.26 0.06 0.19 -0.04 2.88 2.84 2gxgA1 ASN 58 HB3 -0.31 0.02 -0.01 -0.04 2.79 2.45 2gxgA1 ASN 58 HD21 -0.07 -0.09 -0.01 -0.04 7.03 6.81 2gxgA1 ASN 58 HD22 -0.08 0.01 -0.13 -0.04 7.74 7.50 2gxgA1 ARG 59 H -0.51 0.73 -0.02 -0.55 8.46 8.10 2gxgA1 ARG 59 HA -0.51 0.04 0.29 -0.75 4.34 3.41 2gxgA1 ARG 59 HB2 -1.30 -0.02 0.09 -0.04 1.90 0.63 2gxgA1 ARG 59 HB3 -0.91 0.01 0.04 -0.04 1.80 0.90 2gxgA1 ARG 59 HG2 -0.71 -0.02 -0.06 -0.04 1.67 0.84 2gxgA1 ARG 59 HG3 -1.18 0.00 -0.12 -0.04 1.67 0.33 2gxgA1 ARG 59 HD2 -0.32 0.03 0.06 -0.04 3.22 2.95 2gxgA1 ARG 59 HD3 -0.24 -0.03 -0.00 -0.04 3.22 2.91 2gxgA1 TYR 60 H -0.12 0.34 -0.37 -0.55 8.29 7.59 2gxgA1 TYR 60 HA 0.16 0.19 0.77 -0.75 4.56 4.93 2gxgA1 TYR 60 HB2 -0.04 0.07 0.01 -0.04 3.06 3.06 2gxgA1 TYR 60 HB3 -0.01 -0.08 0.06 -0.04 2.98 2.90 2gxgA1 TYR 60 HD2 -0.03 0.06 -0.03 -0.04 7.15 7.10 2gxgA1 TYR 60 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.78 2gxgA1 PHE 61 H -0.20 0.29 -0.38 -0.55 8.34 7.50 2gxgA1 PHE 61 HA -0.05 0.03 0.35 -0.75 4.62 4.20 2gxgA1 PHE 61 HB2 -0.04 0.06 -0.21 -0.04 3.15 2.92 2gxgA1 PHE 61 HB3 -0.04 -0.09 0.11 -0.04 3.06 3.00 2gxgA1 PHE 61 HD2 -0.08 -0.07 -0.17 -0.04 7.28 6.92 2gxgA1 PHE 61 HE2 -0.10 0.00 0.02 -0.04 7.38 7.26 2gxgA1 PHE 61 HZ -0.08 -0.02 0.00 -0.04 7.32 7.18 2gxgA1 VAL 62 H 0.01 0.47 0.06 -0.55 8.24 8.23 2gxgA1 VAL 62 HA 0.05 0.15 0.67 -0.75 4.13 4.25 2gxgA1 VAL 62 HB 0.03 -0.19 0.10 -0.04 2.12 2.02 2gxgA1 VAL 62 HG13 0.06 0.07 -0.13 -0.04 0.97 0.92 2gxgA1 VAL 62 HG23 0.03 0.00 -0.21 -0.04 0.95 0.74 2gxgA1 THR 63 H 0.02 0.10 0.13 -0.55 8.28 7.98 2gxgA1 THR 63 HA -0.00 0.21 0.54 -0.75 4.39 4.39 2gxgA1 THR 63 HB 0.00 -0.08 0.15 -0.04 4.32 4.36 2gxgA1 THR 63 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 2gxgA1 GLN 64 H -0.01 0.23 0.18 -0.55 8.47 8.33 2gxgA1 GLN 64 HA -0.01 0.12 0.48 -0.75 4.36 4.20 2gxgA1 GLN 64 HB2 -0.01 0.08 0.16 -0.04 2.15 2.34 2gxgA1 GLN 64 HB3 -0.00 -0.02 0.13 -0.04 2.02 2.08 2gxgA1 GLN 64 HG2 -0.00 -0.03 -0.13 -0.04 2.40 2.20 2gxgA1 GLN 64 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 2gxgA1 GLN 64 HE21 -0.00 0.05 -0.00 -0.04 6.97 6.97 2gxgA1 GLN 64 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 2gxgA1 SER 65 H 0.00 0.11 -0.11 -0.55 8.46 7.92 2gxgA1 SER 65 HA 0.00 0.11 0.39 -0.75 4.49 4.23 2gxgA1 SER 65 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2gxgA1 SER 65 HB3 0.01 0.07 -0.00 -0.04 3.93 3.97 2gxgA1 ALA 66 H 0.01 0.06 -0.34 -0.55 8.40 7.58 2gxgA1 ALA 66 HA 0.01 0.08 0.42 -0.75 4.34 4.09 2gxgA1 ALA 66 HB3 0.01 0.04 0.04 -0.04 1.41 1.47 2gxgA1 ILE 67 H 0.01 0.49 -0.18 -0.55 8.25 8.01 2gxgA1 ILE 67 HA 0.00 0.05 0.55 -0.75 4.18 4.03 2gxgA1 ILE 67 HB 0.01 0.08 0.11 -0.04 1.89 2.04 2gxgA1 ILE 67 HG12 0.01 0.10 -0.15 -0.04 1.49 1.40 2gxgA1 ILE 67 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.00 2gxgA1 ILE 67 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 2gxgA1 ILE 67 HD13 0.02 0.02 -0.20 -0.04 0.88 0.68 2gxgA1 THR 68 H 0.00 0.61 -0.11 -0.55 8.28 8.24 2gxgA1 THR 68 HA 0.00 0.00 0.38 -0.75 4.39 4.03 2gxgA1 THR 68 HB 0.00 0.10 0.18 -0.04 4.32 4.56 2gxgA1 THR 68 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.10 2gxgA1 ALA 69 H 0.01 0.51 -0.23 -0.55 8.40 8.14 2gxgA1 ALA 69 HA 0.01 0.03 0.34 -0.75 4.34 3.97 2gxgA1 ALA 69 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2gxgA1 SER 70 H 0.01 0.49 -0.21 -0.55 8.46 8.21 2gxgA1 SER 70 HA 0.01 0.02 0.46 -0.75 4.49 4.23 2gxgA1 SER 70 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 2gxgA1 SER 70 HB3 -0.00 0.10 0.14 -0.04 3.93 4.13 2gxgA1 VAL 71 H 0.00 0.76 -0.04 -0.55 8.24 8.42 2gxgA1 VAL 71 HA 0.00 0.01 0.37 -0.75 4.13 3.76 2gxgA1 VAL 71 HB 0.00 0.08 0.09 -0.04 2.12 2.25 2gxgA1 VAL 71 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.74 2gxgA1 VAL 71 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 2gxgA1 ASP 72 H 0.01 0.61 -0.20 -0.55 8.40 8.27 2gxgA1 ASP 72 HA 0.00 -0.00 0.36 -0.75 4.63 4.23 2gxgA1 ASP 72 HB2 0.01 0.10 0.15 -0.04 2.71 2.93 2gxgA1 ASP 72 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 2gxgA1 LYS 73 H 0.01 0.46 -0.24 -0.55 8.42 8.09 2gxgA1 LYS 73 HA 0.01 0.03 0.52 -0.75 4.32 4.12 2gxgA1 LYS 73 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2gxgA1 LYS 73 HB3 0.01 0.08 0.25 -0.04 1.79 2.09 2gxgA1 LYS 73 HG2 0.02 0.02 -0.23 -0.04 1.46 1.23 2gxgA1 LYS 73 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 2gxgA1 LYS 73 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 2gxgA1 LYS 73 HD3 0.02 -0.09 0.04 -0.04 1.68 1.61 2gxgA1 LYS 73 HE2 0.03 0.16 0.07 -0.04 2.99 3.20 2gxgA1 LYS 73 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 2gxgA1 LEU 74 H 0.01 0.68 0.01 -0.55 8.37 8.53 2gxgA1 LEU 74 HA 0.02 0.05 0.41 -0.75 4.35 4.08 2gxgA1 LEU 74 HB2 0.00 0.07 0.08 -0.04 1.64 1.75 2gxgA1 LEU 74 HB3 0.01 -0.11 -0.09 -0.04 1.64 1.41 2gxgA1 LEU 74 HG 0.02 0.09 0.07 -0.04 1.64 1.78 2gxgA1 LEU 74 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 2gxgA1 LEU 74 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2gxgA1 GLU 75 H 0.01 0.65 -0.24 -0.55 8.60 8.46 2gxgA1 GLU 75 HA 0.00 0.20 0.64 -0.75 4.29 4.38 2gxgA1 GLU 75 HB2 0.00 0.01 0.07 -0.04 2.09 2.12 2gxgA1 GLU 75 HB3 0.00 0.11 0.17 -0.04 1.99 2.24 2gxgA1 GLU 75 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 2gxgA1 GLU 75 HG3 0.00 -0.02 0.08 -0.04 2.34 2.36 2gxgA1 GLU 76 H 0.01 0.57 -0.03 -0.55 8.60 8.59 2gxgA1 GLU 76 HA 0.01 0.01 0.49 -0.75 4.29 4.04 2gxgA1 GLU 76 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 2gxgA1 GLU 76 HB3 0.01 0.11 0.20 -0.04 1.99 2.27 2gxgA1 GLU 76 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 2gxgA1 GLU 76 HG3 0.01 0.02 -0.12 -0.04 2.34 2.21 2gxgA1 MET 77 H 0.01 0.40 -0.25 -0.55 8.47 8.08 2gxgA1 MET 77 HA 0.01 0.08 0.54 -0.75 4.52 4.40 2gxgA1 MET 77 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 2gxgA1 MET 77 HB3 0.02 -0.03 0.08 -0.04 2.03 2.06 2gxgA1 MET 77 HG2 0.02 -0.02 0.02 -0.04 2.63 2.60 2gxgA1 MET 77 HG3 0.02 0.14 0.04 -0.04 2.56 2.71 2gxgA1 MET 77 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 2gxgA1 GLY 78 H 0.01 0.40 -0.45 -0.55 8.43 7.84 2gxgA1 GLY 78 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 2gxgA1 GLY 78 HA3 0.01 0.06 0.47 -0.51 4.01 4.03 2gxgA1 LEU 79 H 0.01 0.63 0.05 -0.55 8.37 8.52 2gxgA1 LEU 79 HA 0.02 -0.07 0.68 -0.75 4.35 4.23 2gxgA1 LEU 79 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 2gxgA1 LEU 79 HB3 0.03 -0.08 0.05 -0.04 1.64 1.61 2gxgA1 LEU 79 HG 0.03 0.08 -0.27 -0.04 1.64 1.44 2gxgA1 LEU 79 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 2gxgA1 LEU 79 HD23 0.04 0.01 -0.41 -0.04 0.89 0.48 2gxgA1 VAL 80 H 0.01 0.35 -0.03 -0.55 8.24 8.01 2gxgA1 VAL 80 HA -0.01 0.16 0.65 -0.75 4.13 4.18 2gxgA1 VAL 80 HB -0.01 0.06 -0.06 -0.04 2.12 2.06 2gxgA1 VAL 80 HG13 -0.02 -0.02 -0.29 -0.04 0.97 0.60 2gxgA1 VAL 80 HG23 -0.00 -0.05 -0.26 -0.04 0.95 0.59 2gxgA1 VAL 81 H -0.01 0.76 0.26 -0.55 8.24 8.70 2gxgA1 VAL 81 HA -0.00 0.14 0.50 -0.75 4.13 4.02 2gxgA1 VAL 81 HB -0.00 0.06 0.01 -0.04 2.12 2.15 2gxgA1 VAL 81 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 2gxgA1 VAL 81 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.81 2gxgA1 ARG 82 H -0.00 0.17 0.09 -0.55 8.46 8.16 2gxgA1 ARG 82 HA -0.00 0.22 0.91 -0.75 4.34 4.71 2gxgA1 ARG 82 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 2gxgA1 ARG 82 HB3 -0.00 0.04 -0.04 -0.04 1.80 1.76 2gxgA1 ARG 82 HG2 -0.00 -0.00 -0.07 -0.04 1.67 1.56 2gxgA1 ARG 82 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2gxgA1 ARG 82 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2gxgA1 ARG 82 HD3 0.00 0.03 -0.05 -0.04 3.22 3.16 2gxgA1 VAL 83 H -0.01 0.76 0.33 -0.55 8.24 8.77 2gxgA1 VAL 83 HA -0.01 0.14 0.87 -0.75 4.13 4.39 2gxgA1 VAL 83 HB -0.01 0.02 0.01 -0.04 2.12 2.10 2gxgA1 VAL 83 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2gxgA1 VAL 83 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2gxgA1 ARG 84 H -0.01 0.19 0.16 -0.55 8.46 8.25 2gxgA1 ARG 84 HA -0.01 0.37 0.92 -0.75 4.34 4.87 2gxgA1 ARG 84 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 2gxgA1 ARG 84 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 2gxgA1 ARG 84 HG2 -0.00 0.20 -0.11 -0.04 1.67 1.72 2gxgA1 ARG 84 HG3 -0.00 -0.12 -0.41 -0.04 1.67 1.10 2gxgA1 ARG 84 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2gxgA1 ARG 84 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2gxgA1 ASP 85 H -0.01 0.50 0.23 -0.55 8.40 8.57 2gxgA1 ASP 85 HA -0.01 0.04 0.45 -0.75 4.63 4.36 2gxgA1 ASP 85 HB2 -0.01 0.07 0.14 -0.04 2.71 2.87 2gxgA1 ASP 85 HB3 -0.01 0.20 0.15 -0.04 2.70 3.00 2gxgA1 ARG 86 H -0.01 0.12 0.16 -0.55 8.46 8.18 2gxgA1 ARG 86 HA -0.00 0.16 0.20 -0.75 4.34 3.93 2gxgA1 ARG 86 HB2 -0.00 0.02 -0.04 -0.04 1.90 1.84 2gxgA1 ARG 86 HB3 -0.00 0.05 0.10 -0.04 1.80 1.90 2gxgA1 ARG 86 HG2 -0.00 0.05 0.05 -0.04 1.67 1.72 2gxgA1 ARG 86 HG3 -0.01 -0.03 0.16 -0.04 1.67 1.75 2gxgA1 ARG 86 HD2 -0.01 -0.03 0.06 -0.04 3.22 3.21 2gxgA1 ARG 86 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2gxgA1 GLU 87 H -0.00 -0.04 -0.21 -0.55 8.60 7.81 2gxgA1 GLU 87 HA -0.00 0.24 0.88 -0.75 4.29 4.65 2gxgA1 GLU 87 HB2 -0.00 -0.06 0.05 -0.04 2.09 2.03 2gxgA1 GLU 87 HB3 -0.00 0.03 -0.04 -0.04 1.99 1.93 2gxgA1 GLU 87 HG2 -0.00 0.04 0.01 -0.04 2.34 2.35 2gxgA1 GLU 87 HG3 -0.00 -0.02 -0.13 -0.04 2.34 2.14 2gxgA1 ASP 88 H -0.00 0.05 -0.26 -0.55 8.40 7.64 2gxgA1 ASP 88 HA -0.00 0.18 0.84 -0.75 4.63 4.89 2gxgA1 ASP 88 HB2 -0.00 0.08 -0.11 -0.04 2.71 2.64 2gxgA1 ASP 88 HB3 -0.00 -0.03 0.15 -0.04 2.70 2.77 2gxgA1 ARG 89 H -0.00 0.22 -0.02 -0.55 8.46 8.11 2gxgA1 ARG 89 HA -0.00 0.19 0.26 -0.75 4.34 4.03 2gxgA1 ARG 89 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 2gxgA1 ARG 89 HB3 -0.00 0.06 0.02 -0.04 1.80 1.83 2gxgA1 ARG 89 HG2 -0.00 -0.07 -0.04 -0.04 1.67 1.52 2gxgA1 ARG 89 HG3 -0.00 0.02 -0.35 -0.04 1.67 1.29 2gxgA1 ARG 89 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 2gxgA1 ARG 89 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.11 2gxgA1 ARG 90 H -0.00 0.00 -0.41 -0.55 8.46 7.50 2gxgA1 ARG 90 HA -0.00 0.10 0.50 -0.75 4.34 4.19 2gxgA1 ARG 90 HB2 -0.00 -0.01 -0.06 -0.04 1.90 1.79 2gxgA1 ARG 90 HB3 -0.00 0.00 0.03 -0.04 1.80 1.79 2gxgA1 ARG 90 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 2gxgA1 ARG 90 HG3 -0.00 -0.06 -0.00 -0.04 1.67 1.56 2gxgA1 ARG 90 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 2gxgA1 ARG 90 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 2gxgA1 LYS 91 H -0.00 0.39 -0.17 -0.55 8.42 8.09 2gxgA1 LYS 91 HA -0.00 0.03 0.65 -0.75 4.32 4.23 2gxgA1 LYS 91 HB2 -0.01 0.07 0.26 -0.04 1.87 2.15 2gxgA1 LYS 91 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2gxgA1 LYS 91 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2gxgA1 LYS 91 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.36 2gxgA1 LYS 91 HD2 -0.01 -0.03 0.08 -0.04 1.69 1.69 2gxgA1 LYS 91 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2gxgA1 LYS 91 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 2gxgA1 LYS 91 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.93 2gxgA1 ILE 92 H -0.00 0.15 0.24 -0.55 8.25 8.09 2gxgA1 ILE 92 HA -0.00 0.40 0.86 -0.75 4.18 4.68 2gxgA1 ILE 92 HB 0.00 -0.11 0.12 -0.04 1.89 1.85 2gxgA1 ILE 92 HG12 -0.00 0.03 -0.18 -0.04 1.49 1.30 2gxgA1 ILE 92 HG13 -0.00 0.03 -0.54 -0.04 1.21 0.66 2gxgA1 ILE 92 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.65 2gxgA1 ILE 92 HD13 -0.00 -0.02 -0.02 -0.04 0.88 0.80 2gxgA1 LEU 93 H -0.01 0.71 0.35 -0.55 8.37 8.88 2gxgA1 LEU 93 HA -0.01 0.12 0.64 -0.75 4.35 4.35 2gxgA1 LEU 93 HB2 -0.02 0.00 -0.03 -0.04 1.64 1.56 2gxgA1 LEU 93 HB3 -0.02 0.01 -0.20 -0.04 1.64 1.38 2gxgA1 LEU 93 HG -0.02 -0.04 -0.41 -0.04 1.64 1.13 2gxgA1 LEU 93 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.74 2gxgA1 LEU 93 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.61 2gxgA1 ILE 94 H -0.01 0.68 0.24 -0.55 8.25 8.62 2gxgA1 ILE 94 HA -0.01 0.24 0.86 -0.75 4.18 4.52 2gxgA1 ILE 94 HB -0.00 0.02 0.19 -0.04 1.89 2.06 2gxgA1 ILE 94 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 2gxgA1 ILE 94 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.06 2gxgA1 ILE 94 HG23 -0.01 -0.00 -0.17 -0.04 0.93 0.71 2gxgA1 ILE 94 HD13 0.00 0.00 -0.21 -0.04 0.88 0.64 2gxgA1 GLU 95 H -0.01 0.72 0.36 -0.55 8.60 9.11 2gxgA1 GLU 95 HA -0.03 0.15 0.94 -0.75 4.29 4.59 2gxgA1 GLU 95 HB2 -0.02 -0.05 -0.04 -0.04 2.09 1.94 2gxgA1 GLU 95 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 2gxgA1 GLU 95 HG2 -0.02 0.29 -0.17 -0.04 2.34 2.40 2gxgA1 GLU 95 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 2gxgA1 ILE 96 H -0.04 0.25 0.11 -0.55 8.25 8.01 2gxgA1 ILE 96 HA -0.03 0.12 0.71 -0.75 4.18 4.23 2gxgA1 ILE 96 HB -0.08 0.01 -0.08 -0.04 1.89 1.69 2gxgA1 ILE 96 HG12 -0.01 0.03 -0.02 -0.04 1.49 1.44 2gxgA1 ILE 96 HG13 -0.03 0.09 0.09 -0.04 1.21 1.32 2gxgA1 ILE 96 HG23 -0.05 0.00 -0.10 -0.04 0.93 0.74 2gxgA1 ILE 96 HD13 -0.11 0.04 -0.20 -0.04 0.88 0.57 2gxgA1 THR 97 H -0.00 0.49 0.13 -0.55 8.28 8.34 2gxgA1 THR 97 HA 0.00 0.21 0.79 -0.75 4.39 4.64 2gxgA1 THR 97 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 2gxgA1 THR 97 HG23 0.00 0.03 -0.32 -0.04 1.22 0.89 2gxgA1 GLU 98 H 0.01 0.19 0.14 -0.55 8.60 8.40 2gxgA1 GLU 98 HA 0.02 0.12 0.47 -0.75 4.29 4.15 2gxgA1 GLU 98 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2gxgA1 GLU 98 HB3 0.01 -0.01 0.16 -0.04 1.99 2.12 2gxgA1 GLU 98 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.17 2gxgA1 GLU 98 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 2gxgA1 LYS 99 H 0.02 0.14 -0.06 -0.55 8.42 7.97 2gxgA1 LYS 99 HA 0.03 0.07 0.50 -0.75 4.32 4.17 2gxgA1 LYS 99 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 2gxgA1 LYS 99 HB3 0.02 0.20 0.07 -0.04 1.79 2.05 2gxgA1 LYS 99 HG2 0.02 0.11 -0.01 -0.04 1.46 1.54 2gxgA1 LYS 99 HG3 0.03 -0.01 -0.14 -0.04 1.46 1.30 2gxgA1 LYS 99 HD2 0.03 -0.08 0.09 -0.04 1.69 1.68 2gxgA1 LYS 99 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 2gxgA1 LYS 99 HE2 0.02 0.06 0.01 -0.04 2.99 3.03 2gxgA1 LYS 99 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2gxgA1 GLY 100 H 0.03 0.05 -0.23 -0.55 8.43 7.73 2gxgA1 GLY 100 HA2 0.06 0.01 0.47 -0.51 4.01 4.03 2gxgA1 GLY 100 HA3 0.03 0.26 0.47 -0.51 4.01 4.26 2gxgA1 LEU 101 H 0.05 0.51 -0.20 -0.55 8.37 8.19 2gxgA1 LEU 101 HA 0.18 0.04 0.43 -0.75 4.35 4.24 2gxgA1 LEU 101 HB2 0.06 0.10 0.17 -0.04 1.64 1.92 2gxgA1 LEU 101 HB3 0.10 -0.04 0.00 -0.04 1.64 1.66 2gxgA1 LEU 101 HG 0.02 0.01 -0.05 -0.04 1.64 1.58 2gxgA1 LEU 101 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2gxgA1 LEU 101 HD23 0.06 0.02 0.04 -0.04 0.89 0.98 2gxgA1 GLU 102 H 0.07 0.46 -0.10 -0.55 8.60 8.48 2gxgA1 GLU 102 HA 0.06 0.00 0.45 -0.75 4.29 4.05 2gxgA1 GLU 102 HB2 0.04 0.01 0.15 -0.04 2.09 2.25 2gxgA1 GLU 102 HB3 0.04 0.13 0.19 -0.04 1.99 2.32 2gxgA1 GLU 102 HG2 0.03 -0.02 -0.12 -0.04 2.34 2.20 2gxgA1 GLU 102 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 2gxgA1 THR 103 H 0.09 0.56 -0.16 -0.55 8.28 8.22 2gxgA1 THR 103 HA 0.06 0.03 0.42 -0.75 4.39 4.14 2gxgA1 THR 103 HB 0.10 0.08 0.17 -0.04 4.32 4.63 2gxgA1 THR 103 HG23 0.09 -0.01 -0.04 -0.04 1.22 1.22 2gxgA1 PHE 104 H 0.24 0.67 -0.07 -0.55 8.34 8.63 2gxgA1 PHE 104 HA 0.18 -0.04 0.36 -0.75 4.62 4.37 2gxgA1 PHE 104 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.15 2gxgA1 PHE 104 HB3 0.03 0.11 0.20 -0.04 3.06 3.36 2gxgA1 PHE 104 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 2gxgA1 PHE 104 HE2 -0.13 -0.01 -0.05 -0.04 7.38 7.14 2gxgA1 PHE 104 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.26 2gxgA1 ASN 105 H 0.07 0.65 -0.15 -0.55 8.53 8.55 2gxgA1 ASN 105 HA -0.37 -0.02 0.41 -0.75 4.76 4.02 2gxgA1 ASN 105 HB2 0.01 0.15 0.17 -0.04 2.88 3.16 2gxgA1 ASN 105 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.67 2gxgA1 ASN 105 HD21 0.10 -0.05 -0.03 -0.04 7.03 7.00 2gxgA1 ASN 105 HD22 0.06 -0.03 -0.04 -0.04 7.74 7.69 2gxgA1 LYS 106 H 0.00 0.53 -0.17 -0.55 8.42 8.23 2gxgA1 LYS 106 HA -0.03 -0.01 0.58 -0.75 4.32 4.11 2gxgA1 LYS 106 HB2 0.02 0.17 0.18 -0.04 1.87 2.19 2gxgA1 LYS 106 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 2gxgA1 LYS 106 HG2 -0.00 -0.07 0.05 -0.04 1.46 1.40 2gxgA1 LYS 106 HG3 0.01 0.19 0.10 -0.04 1.46 1.72 2gxgA1 LYS 106 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 2gxgA1 LYS 106 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2gxgA1 LYS 106 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 2gxgA1 LYS 106 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2gxgA1 GLY 107 H 0.04 0.59 -0.14 -0.55 8.43 8.38 2gxgA1 GLY 107 HA2 -0.13 -0.01 0.48 -0.51 4.01 3.84 2gxgA1 GLY 107 HA3 0.08 0.06 0.32 -0.51 4.01 3.96 2gxgA1 ILE 108 H -0.13 0.65 -0.03 -0.55 8.25 8.19 2gxgA1 ILE 108 HA 0.11 -0.02 0.49 -0.75 4.18 4.01 2gxgA1 ILE 108 HB -0.25 0.16 0.17 -0.04 1.89 1.93 2gxgA1 ILE 108 HG12 -0.71 0.11 0.02 -0.04 1.49 0.87 2gxgA1 ILE 108 HG13 -0.63 -0.00 -0.03 -0.04 1.21 0.51 2gxgA1 ILE 108 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2gxgA1 ILE 108 HD13 0.25 -0.02 -0.00 -0.04 0.88 1.06 2gxgA1 GLU 109 H -0.06 0.50 -0.20 -0.55 8.60 8.29 2gxgA1 GLU 109 HA -0.03 -0.00 0.51 -0.75 4.29 4.02 2gxgA1 GLU 109 HB2 -0.04 0.15 0.18 -0.04 2.09 2.34 2gxgA1 GLU 109 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 2gxgA1 GLU 109 HG2 -0.04 0.21 0.08 -0.04 2.34 2.55 2gxgA1 GLU 109 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 2gxgA1 ILE 110 H -0.07 0.49 -0.17 -0.55 8.25 7.95 2gxgA1 ILE 110 HA -0.05 0.01 0.47 -0.75 4.18 3.86 2gxgA1 ILE 110 HB -0.15 0.17 0.19 -0.04 1.89 2.05 2gxgA1 ILE 110 HG12 -0.06 -0.05 0.02 -0.04 1.49 1.35 2gxgA1 ILE 110 HG13 -0.06 0.09 0.06 -0.04 1.21 1.26 2gxgA1 ILE 110 HG23 -0.14 -0.03 -0.19 -0.04 0.93 0.54 2gxgA1 ILE 110 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.68 2gxgA1 TYR 111 H -0.03 0.62 -0.11 -0.55 8.29 8.22 2gxgA1 TYR 111 HA -0.15 -0.02 0.39 -0.75 4.56 4.03 2gxgA1 TYR 111 HB2 -0.28 0.12 0.14 -0.04 3.06 3.00 2gxgA1 TYR 111 HB3 -0.05 0.09 0.14 -0.04 2.98 3.12 2gxgA1 TYR 111 HD2 0.07 -0.03 0.04 -0.04 7.15 7.19 2gxgA1 TYR 111 HE2 0.15 -0.01 -0.04 -0.04 6.85 6.91 2gxgA1 LYS 112 H 0.02 0.69 -0.12 -0.55 8.42 8.46 2gxgA1 LYS 112 HA -0.04 -0.03 0.33 -0.75 4.32 3.82 2gxgA1 LYS 112 HB2 -0.02 0.13 0.19 -0.04 1.87 2.13 2gxgA1 LYS 112 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 2gxgA1 LYS 112 HG2 -0.05 -0.07 0.02 -0.04 1.46 1.32 2gxgA1 LYS 112 HG3 -0.04 0.14 0.06 -0.04 1.46 1.58 2gxgA1 LYS 112 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.58 2gxgA1 LYS 112 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 2gxgA1 LYS 112 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2gxgA1 LYS 112 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 2gxgA1 LYS 113 H -0.00 0.55 -0.20 -0.55 8.42 8.21 2gxgA1 LYS 113 HA -0.01 -0.00 0.38 -0.75 4.32 3.94 2gxgA1 LYS 113 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 2gxgA1 LYS 113 HB3 -0.02 0.17 0.20 -0.04 1.79 2.10 2gxgA1 LYS 113 HG2 -0.02 0.01 -0.21 -0.04 1.46 1.19 2gxgA1 LYS 113 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 2gxgA1 LYS 113 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.62 2gxgA1 LYS 113 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2gxgA1 LYS 113 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2gxgA1 LYS 113 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2gxgA1 LEU 114 H 0.01 0.57 -0.12 -0.55 8.37 8.29 2gxgA1 LEU 114 HA -0.01 0.01 0.51 -0.75 4.35 4.10 2gxgA1 LEU 114 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 2gxgA1 LEU 114 HB3 0.04 0.12 0.16 -0.04 1.64 1.92 2gxgA1 LEU 114 HG -0.00 -0.02 -0.20 -0.04 1.64 1.38 2gxgA1 LEU 114 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 2gxgA1 LEU 114 HD23 -0.13 -0.00 -0.06 -0.04 0.89 0.65 2gxgA1 ALA 115 H 0.06 0.71 -0.04 -0.55 8.40 8.58 2gxgA1 ALA 115 HA 0.04 -0.03 0.41 -0.75 4.34 4.00 2gxgA1 ALA 115 HB3 -0.02 0.02 0.07 -0.04 1.41 1.43 2gxgA1 ASN 116 H -0.00 0.63 -0.21 -0.55 8.53 8.40 2gxgA1 ASN 116 HA -0.01 0.00 0.44 -0.75 4.76 4.45 2gxgA1 ASN 116 HB2 -0.01 0.12 0.16 -0.04 2.88 3.11 2gxgA1 ASN 116 HB3 -0.01 -0.06 -0.00 -0.04 2.79 2.68 2gxgA1 ASN 116 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 2gxgA1 ASN 116 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 2gxgA1 GLU 117 H -0.00 0.50 -0.13 -0.55 8.60 8.42 2gxgA1 GLU 117 HA -0.01 -0.00 0.50 -0.75 4.29 4.02 2gxgA1 GLU 117 HB2 -0.01 0.15 0.24 -0.04 2.09 2.43 2gxgA1 GLU 117 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 2gxgA1 GLU 117 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 2gxgA1 GLU 117 HG3 -0.01 0.20 0.13 -0.04 2.34 2.62 2gxgA1 VAL 118 H 0.00 0.52 -0.09 -0.55 8.24 8.12 2gxgA1 VAL 118 HA -0.00 0.03 0.12 -0.75 4.13 3.53 2gxgA1 VAL 118 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 2gxgA1 VAL 118 HG13 -0.01 0.04 0.03 -0.04 0.97 0.98 2gxgA1 VAL 118 HG23 0.02 0.02 -0.01 -0.04 0.95 0.93 2gxgA1 THR 119 H 0.00 0.55 -0.17 -0.55 8.28 8.11 2gxgA1 THR 119 HA 0.00 0.09 0.83 -0.75 4.39 4.56 2gxgA1 THR 119 HB 0.00 -0.12 0.18 -0.04 4.32 4.35 2gxgA1 THR 119 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2gxgA1 GLY 120 H -0.00 0.43 -0.38 -0.55 8.43 7.93 2gxgA1 GLY 120 HA2 -0.00 0.07 0.13 -0.51 4.01 3.69 2gxgA1 GLY 120 HA3 -0.00 0.07 0.31 -0.51 4.01 3.89 2gxgA1 ASP 121 H -0.00 0.11 -0.26 -0.55 8.40 7.71 2gxgA1 ASP 121 HA -0.00 0.10 0.65 -0.75 4.63 4.63 2gxgA1 ASP 121 HB2 0.00 0.01 -0.03 -0.04 2.71 2.65 2gxgA1 ASP 121 HB3 0.00 -0.04 0.10 -0.04 2.70 2.71 2gxgA1 LEU 122 H 0.00 0.58 -0.22 -0.55 8.37 8.18 2gxgA1 LEU 122 HA 0.00 0.04 0.81 -0.75 4.35 4.45 2gxgA1 LEU 122 HB2 0.00 0.14 0.09 -0.04 1.64 1.83 2gxgA1 LEU 122 HB3 0.00 -0.14 -0.01 -0.04 1.64 1.44 2gxgA1 LEU 122 HG 0.00 0.00 -0.06 -0.04 1.64 1.55 2gxgA1 LEU 122 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.84 2gxgA1 LEU 122 HD23 0.00 0.00 -0.16 -0.04 0.89 0.69 2gxgA1 SER 123 H 0.00 0.07 0.18 -0.55 8.46 8.16 2gxgA1 SER 123 HA -0.00 0.22 0.60 -0.75 4.49 4.55 2gxgA1 SER 123 HB2 -0.00 0.03 0.18 -0.04 3.95 4.12 2gxgA1 SER 123 HB3 0.00 0.15 0.17 -0.04 3.93 4.21 2gxgA1 GLU 124 H -0.00 0.21 0.18 -0.55 8.60 8.44 2gxgA1 GLU 124 HA -0.00 0.15 0.41 -0.75 4.29 4.10 2gxgA1 GLU 124 HB2 -0.00 -0.03 0.13 -0.04 2.09 2.15 2gxgA1 GLU 124 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2gxgA1 GLU 124 HG2 -0.00 0.01 0.10 -0.04 2.34 2.41 2gxgA1 GLU 124 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2gxgA1 ASP 125 H 0.00 0.06 -0.21 -0.55 8.40 7.70 2gxgA1 ASP 125 HA 0.00 0.13 0.37 -0.75 4.63 4.38 2gxgA1 ASP 125 HB2 0.00 -0.03 0.07 -0.04 2.71 2.70 2gxgA1 ASP 125 HB3 0.00 0.06 -0.02 -0.04 2.70 2.69 2gxgA1 GLU 126 H 0.00 0.07 -0.21 -0.55 8.60 7.92 2gxgA1 GLU 126 HA 0.00 0.05 0.47 -0.75 4.29 4.07 2gxgA1 GLU 126 HB2 0.00 0.07 0.15 -0.04 2.09 2.27 2gxgA1 GLU 126 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 2gxgA1 GLU 126 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 2gxgA1 GLU 126 HG3 0.00 -0.09 0.07 -0.04 2.34 2.29 2gxgA1 VAL 127 H 0.00 0.58 -0.21 -0.55 8.24 8.06 2gxgA1 VAL 127 HA 0.00 0.02 0.41 -0.75 4.13 3.81 2gxgA1 VAL 127 HB -0.00 0.10 0.14 -0.04 2.12 2.32 2gxgA1 VAL 127 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.77 2gxgA1 VAL 127 HG23 -0.00 0.02 -0.04 -0.04 0.95 0.89 2gxgA1 ILE 128 H 0.00 0.41 -0.29 -0.55 8.25 7.82 2gxgA1 ILE 128 HA 0.00 0.03 0.42 -0.75 4.18 3.87 2gxgA1 ILE 128 HB 0.00 0.11 0.18 -0.04 1.89 2.14 2gxgA1 ILE 128 HG12 0.00 -0.02 0.02 -0.04 1.49 1.45 2gxgA1 ILE 128 HG13 0.00 0.05 0.03 -0.04 1.21 1.25 2gxgA1 ILE 128 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 2gxgA1 ILE 128 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 2gxgA1 LEU 129 H 0.00 0.42 -0.10 -0.55 8.37 8.14 2gxgA1 LEU 129 HA 0.00 0.02 0.43 -0.75 4.35 4.05 2gxgA1 LEU 129 HB2 0.00 0.09 0.23 -0.04 1.64 1.92 2gxgA1 LEU 129 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2gxgA1 LEU 129 HG 0.00 0.08 0.07 -0.04 1.64 1.76 2gxgA1 LEU 129 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2gxgA1 LEU 129 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2gxgA1 VAL 130 H 0.01 0.58 -0.14 -0.55 8.24 8.13 2gxgA1 VAL 130 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 2gxgA1 VAL 130 HB 0.01 0.14 0.18 -0.04 2.12 2.40 2gxgA1 VAL 130 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2gxgA1 VAL 130 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 2gxgA1 LEU 131 H 0.01 0.62 -0.05 -0.55 8.37 8.40 2gxgA1 LEU 131 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 2gxgA1 LEU 131 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 2gxgA1 LEU 131 HB3 0.01 0.08 0.16 -0.04 1.64 1.84 2gxgA1 LEU 131 HG 0.01 -0.01 -0.23 -0.04 1.64 1.36 2gxgA1 LEU 131 HD13 0.01 -0.02 0.02 -0.04 0.93 0.91 2gxgA1 LEU 131 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2gxgA1 ASP 132 H 0.01 0.52 -0.16 -0.55 8.40 8.22 2gxgA1 ASP 132 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2gxgA1 ASP 132 HB2 0.01 0.07 0.11 -0.04 2.71 2.85 2gxgA1 ASP 132 HB3 0.01 -0.04 0.05 -0.04 2.70 2.67 2gxgA1 LYS 133 H 0.01 0.38 -0.20 -0.55 8.42 8.05 2gxgA1 LYS 133 HA 0.01 0.06 0.53 -0.75 4.32 4.15 2gxgA1 LYS 133 HB2 0.01 0.14 0.20 -0.04 1.87 2.17 2gxgA1 LYS 133 HB3 0.01 -0.07 0.03 -0.04 1.79 1.71 2gxgA1 LYS 133 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 2gxgA1 LYS 133 HG3 0.00 0.00 0.05 -0.04 1.46 1.48 2gxgA1 LYS 133 HD2 0.00 0.06 0.01 -0.04 1.69 1.72 2gxgA1 LYS 133 HD3 0.00 -0.06 0.01 -0.04 1.68 1.60 2gxgA1 LYS 133 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2gxgA1 LYS 133 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 2gxgA1 ILE 134 H 0.01 0.64 0.05 -0.55 8.25 8.40 2gxgA1 ILE 134 HA 0.01 -0.01 0.55 -0.75 4.18 3.97 2gxgA1 ILE 134 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 2gxgA1 ILE 134 HG12 0.01 0.21 0.07 -0.04 1.49 1.73 2gxgA1 ILE 134 HG13 0.02 0.04 -0.06 -0.04 1.21 1.17 2gxgA1 ILE 134 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 2gxgA1 ILE 134 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.81 2gxgA1 SER 135 H 0.01 0.46 -0.35 -0.55 8.46 8.03 2gxgA1 SER 135 HA 0.01 0.01 0.51 -0.75 4.49 4.27 2gxgA1 SER 135 HB2 0.01 0.19 0.12 -0.04 3.95 4.22 2gxgA1 SER 135 HB3 0.01 -0.06 0.05 -0.04 3.93 3.90 2gxgA1 LYS 136 H 0.01 0.42 -0.28 -0.55 8.42 8.01 2gxgA1 LYS 136 HA 0.01 0.06 0.58 -0.75 4.32 4.21 2gxgA1 LYS 136 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 2gxgA1 LYS 136 HB3 0.00 -0.06 0.07 -0.04 1.79 1.76 2gxgA1 LYS 136 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 2gxgA1 LYS 136 HG3 0.01 0.22 0.16 -0.04 1.46 1.81 2gxgA1 LYS 136 HD2 0.00 -0.01 0.08 -0.04 1.69 1.73 2gxgA1 LYS 136 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 2gxgA1 LYS 136 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2gxgA1 LYS 136 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 2gxgA1 ILE 137 H 0.00 0.30 -0.09 -0.55 8.25 7.91 2gxgA1 ILE 137 HA -0.00 0.01 0.47 -0.75 4.18 3.91 2gxgA1 ILE 137 HB 0.00 0.16 0.22 -0.04 1.89 2.22 2gxgA1 ILE 137 HG12 -0.00 -0.03 0.05 -0.04 1.49 1.46 2gxgA1 ILE 137 HG13 0.00 0.11 0.09 -0.04 1.21 1.37 2gxgA1 ILE 137 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2gxgA1 ILE 137 HD13 0.00 -0.01 0.01 -0.04 0.88 0.83 2gxgA1 LEU 138 H 0.00 0.62 -0.07 -0.55 8.37 8.37 2gxgA1 LEU 138 HA -0.01 -0.02 0.39 -0.75 4.35 3.95 2gxgA1 LEU 138 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 2gxgA1 LEU 138 HB3 0.01 0.14 0.15 -0.04 1.64 1.90 2gxgA1 LEU 138 HG 0.01 0.01 -0.19 -0.04 1.64 1.43 2gxgA1 LEU 138 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 2gxgA1 LEU 138 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.86 2gxgA1 LYS 139 H 0.01 0.47 -0.23 -0.55 8.42 8.11 2gxgA1 LYS 139 HA 0.01 0.01 0.37 -0.75 4.32 3.95 2gxgA1 LYS 139 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 2gxgA1 LYS 139 HB3 0.01 0.08 0.14 -0.04 1.79 1.97 2gxgA1 LYS 139 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.31 2gxgA1 LYS 139 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 2gxgA1 LYS 139 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2gxgA1 LYS 139 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2gxgA1 LYS 139 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2gxgA1 LYS 139 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2gxgA1 ARG 140 H 0.00 0.45 -0.23 -0.55 8.46 8.13 2gxgA1 ARG 140 HA 0.00 0.03 0.46 -0.75 4.34 4.08 2gxgA1 ARG 140 HB2 -0.00 0.09 0.22 -0.04 1.90 2.17 2gxgA1 ARG 140 HB3 -0.00 -0.06 0.03 -0.04 1.80 1.72 2gxgA1 ARG 140 HG2 0.00 0.20 0.08 -0.04 1.67 1.91 2gxgA1 ARG 140 HG3 0.00 -0.06 0.02 -0.04 1.67 1.59 2gxgA1 ARG 140 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2gxgA1 ARG 140 HD3 0.00 0.00 -0.07 -0.04 3.22 3.11 2gxgA1 ILE 141 H -0.01 0.61 0.05 -0.55 8.25 8.35 2gxgA1 ILE 141 HA -0.00 -0.00 0.44 -0.75 4.18 3.86 2gxgA1 ILE 141 HB -0.02 -0.03 0.11 -0.04 1.89 1.91 2gxgA1 ILE 141 HG12 -0.05 -0.02 0.00 -0.04 1.49 1.38 2gxgA1 ILE 141 HG13 -0.03 0.03 -0.07 -0.04 1.21 1.09 2gxgA1 ILE 141 HG23 -0.03 0.05 0.03 -0.04 0.93 0.94 2gxgA1 ILE 141 HD13 -0.01 -0.02 0.05 -0.04 0.88 0.86 2gxgA1 GLU 142 H 0.00 0.55 -0.24 -0.55 8.60 8.37 2gxgA1 GLU 142 HA 0.05 -0.00 0.38 -0.75 4.29 3.96 2gxgA1 GLU 142 HB2 0.01 0.14 0.12 -0.04 2.09 2.32 2gxgA1 GLU 142 HB3 0.02 -0.03 -0.01 -0.04 1.99 1.93 2gxgA1 GLU 142 HG2 0.06 -0.03 0.02 -0.04 2.34 2.34 2gxgA1 GLU 142 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 2gxgA1 GLU 143 H 0.01 0.36 -0.20 -0.55 8.60 8.23 2gxgA1 GLU 143 HA 0.01 0.02 0.56 -0.75 4.29 4.12 2gxgA1 GLU 143 HB2 0.00 0.14 0.25 -0.04 2.09 2.44 2gxgA1 GLU 143 HB3 0.00 -0.08 0.00 -0.04 1.99 1.88 2gxgA1 GLU 143 HG2 0.00 -0.06 0.05 -0.04 2.34 2.30 2gxgA1 GLU 143 HG3 0.01 0.13 0.10 -0.04 2.34 2.53 2gxgA1 ILE 144 H 0.01 0.47 -0.06 -0.55 8.25 8.12 2gxgA1 ILE 144 HA 0.01 -0.01 0.45 -0.75 4.18 3.87 2gxgA1 ILE 144 HB 0.00 0.06 0.17 -0.04 1.89 2.08 2gxgA1 ILE 144 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 2gxgA1 ILE 144 HG13 0.00 0.06 0.04 -0.04 1.21 1.27 2gxgA1 ILE 144 HG23 0.00 -0.04 -0.11 -0.04 0.93 0.75 2gxgA1 ILE 144 HD13 -0.00 -0.04 -0.08 -0.04 0.88 0.72 2gxgA1 SER 145 H 0.02 0.62 -0.10 -0.55 8.46 8.45 2gxgA1 SER 145 HA 0.04 -0.05 0.14 -0.75 4.49 3.87 2gxgA1 SER 145 HB2 0.07 0.21 0.08 -0.04 3.95 4.27 2gxgA1 SER 145 HB3 0.13 -0.08 0.06 -0.04 3.93 4.00