============================================================================= 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. PHE 20 1.000 18.679 61.575 35.157 -99.200 -91.000 TYR 25 0.840 24.129 73.233 35.581 -99.200 -91.000 TYR 26 0.840 23.455 68.876 28.702 -99.200 -91.000 PHE 49 1.000 23.028 63.087 30.492 -99.200 -91.000 TYR 55 0.840 23.840 50.639 30.919 -99.200 -91.000 PHE 56 1.000 30.865 51.100 39.103 -99.200 -91.000 HIS 58 0.900 33.646 43.663 38.660 -99.200 -91.000 HIS 59 0.900 39.232 48.146 41.036 -99.200 -91.000 TYR 90 0.840 32.791 67.467 28.122 -99.200 -91.000 PHE 92 1.000 30.212 73.549 28.797 -99.200 -91.000 TRP 100 1.040 30.494 80.705 29.854 -99.200 -91.000 TRP6 100 1.020 31.098 80.873 27.579 -99.200 -91.000 TYR 108 0.840 31.951 58.062 23.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gxfA1 GLU 2 HA -0.14 -0.00 0.14 -0.75 4.29 3.53 2gxfA1 GLU 2 HB2 -0.07 0.03 0.05 -0.04 2.09 2.06 2gxfA1 GLU 2 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.86 2gxfA1 GLU 2 HG2 -0.07 -0.03 -0.02 -0.04 2.34 2.18 2gxfA1 GLU 2 HG3 -0.06 0.02 0.01 -0.04 2.34 2.26 2gxfA1 GLN 3 H -0.07 0.22 0.11 -0.55 8.47 8.19 2gxfA1 GLN 3 HA -0.07 0.21 0.75 -0.75 4.36 4.49 2gxfA1 GLN 3 HB2 -0.04 0.03 0.17 -0.04 2.15 2.26 2gxfA1 GLN 3 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.94 2gxfA1 GLN 3 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.31 2gxfA1 GLN 3 HG3 -0.03 0.03 0.00 -0.04 2.39 2.35 2gxfA1 GLN 3 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2gxfA1 GLN 3 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2gxfA1 GLN 4 H -0.06 0.19 0.10 -0.55 8.47 8.15 2gxfA1 GLN 4 HA -0.05 0.09 0.34 -0.75 4.36 3.99 2gxfA1 GLN 4 HB2 0.02 0.06 0.05 -0.04 2.15 2.24 2gxfA1 GLN 4 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2gxfA1 GLN 4 HG2 -0.07 -0.07 0.06 -0.04 2.40 2.28 2gxfA1 GLN 4 HG3 -0.08 0.03 -0.13 -0.04 2.39 2.17 2gxfA1 GLN 4 HE21 0.31 0.11 0.02 -0.04 6.97 7.37 2gxfA1 GLN 4 HE22 0.41 -0.05 -0.02 -0.04 7.69 7.99 2gxfA1 LEU 5 H -0.21 0.11 -0.54 -0.55 8.37 7.19 2gxfA1 LEU 5 HA -0.39 0.11 0.42 -0.75 4.35 3.73 2gxfA1 LEU 5 HB2 -0.31 0.06 -0.09 -0.04 1.64 1.25 2gxfA1 LEU 5 HB3 -0.48 0.04 -0.12 -0.04 1.64 1.04 2gxfA1 LEU 5 HG -0.62 -0.04 -0.09 -0.04 1.64 0.85 2gxfA1 LEU 5 HD13 -0.59 0.02 -0.12 -0.04 0.93 0.19 2gxfA1 LEU 5 HD23 -0.91 0.01 -0.10 -0.04 0.89 -0.16 2gxfA1 LYS 6 H -0.15 0.27 -0.26 -0.55 8.42 7.72 2gxfA1 LYS 6 HA -0.11 0.02 0.42 -0.75 4.32 3.89 2gxfA1 LYS 6 HB2 -0.08 0.20 0.22 -0.04 1.87 2.16 2gxfA1 LYS 6 HB3 -0.08 0.04 0.18 -0.04 1.79 1.89 2gxfA1 LYS 6 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.33 2gxfA1 LYS 6 HG3 -0.05 -0.07 0.13 -0.04 1.46 1.43 2gxfA1 LYS 6 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 2gxfA1 LYS 6 HD3 -0.03 0.02 0.02 -0.04 1.68 1.64 2gxfA1 LYS 6 HE2 -0.05 0.10 0.01 -0.04 2.99 3.01 2gxfA1 LYS 6 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.85 2gxfA1 ASP 7 H -0.12 0.44 -0.48 -0.55 8.40 7.70 2gxfA1 ASP 7 HA -0.08 0.06 0.55 -0.75 4.63 4.40 2gxfA1 ASP 7 HB2 -0.07 0.05 0.09 -0.04 2.71 2.74 2gxfA1 ASP 7 HB3 -0.05 -0.02 -0.02 -0.04 2.70 2.57 2gxfA1 ILE 8 H -0.18 0.37 -0.17 -0.55 8.25 7.71 2gxfA1 ILE 8 HA -0.32 0.06 0.53 -0.75 4.18 3.69 2gxfA1 ILE 8 HB -0.32 0.09 0.19 -0.04 1.89 1.81 2gxfA1 ILE 8 HG12 0.00 -0.03 0.04 -0.04 1.49 1.45 2gxfA1 ILE 8 HG13 -0.09 0.31 0.13 -0.04 1.21 1.52 2gxfA1 ILE 8 HG23 -0.28 0.01 -0.08 -0.04 0.93 0.53 2gxfA1 ILE 8 HD13 0.02 -0.00 0.00 -0.04 0.88 0.86 2gxfA1 ILE 9 H -0.20 0.46 -0.17 -0.55 8.25 7.79 2gxfA1 ILE 9 HA -0.18 0.05 0.35 -0.75 4.18 3.65 2gxfA1 ILE 9 HB -0.09 0.10 0.12 -0.04 1.89 1.97 2gxfA1 ILE 9 HG12 -0.18 0.44 0.09 -0.04 1.49 1.80 2gxfA1 ILE 9 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.05 2gxfA1 ILE 9 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.71 2gxfA1 ILE 9 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.65 2gxfA1 SER 10 H -0.12 0.41 -0.20 -0.55 8.46 8.01 2gxfA1 SER 10 HA -0.07 0.02 0.34 -0.75 4.49 4.03 2gxfA1 SER 10 HB2 -0.06 -0.03 0.01 -0.04 3.95 3.84 2gxfA1 SER 10 HB3 -0.06 0.07 0.13 -0.04 3.93 4.02 2gxfA1 ALA 11 H -0.18 0.48 -0.35 -0.55 8.40 7.80 2gxfA1 ALA 11 HA -0.09 -0.02 0.38 -0.75 4.34 3.86 2gxfA1 ALA 11 HB3 -0.25 0.05 0.12 -0.04 1.41 1.29 2gxfA1 CYS 12 H -0.33 0.58 -0.31 -0.55 8.50 7.89 2gxfA1 CYS 12 HA -0.13 0.01 0.44 -0.75 4.58 4.14 2gxfA1 CYS 12 HB2 -0.20 0.14 0.17 -0.04 2.97 3.04 2gxfA1 CYS 12 HB3 -0.14 -0.07 -0.02 -0.04 2.97 2.70 2gxfA1 ASP 13 H -0.12 0.69 0.02 -0.55 8.40 8.44 2gxfA1 ASP 13 HA -0.03 0.02 0.36 -0.75 4.63 4.22 2gxfA1 ASP 13 HB2 -0.05 0.08 0.05 -0.04 2.71 2.75 2gxfA1 ASP 13 HB3 -0.05 0.05 0.06 -0.04 2.70 2.73 2gxfA1 LEU 14 H -0.07 0.59 -0.38 -0.55 8.37 7.96 2gxfA1 LEU 14 HA -0.05 0.05 0.59 -0.75 4.35 4.18 2gxfA1 LEU 14 HB2 -0.05 0.04 0.07 -0.04 1.64 1.67 2gxfA1 LEU 14 HB3 -0.05 0.14 0.12 -0.04 1.64 1.82 2gxfA1 LEU 14 HG -0.04 -0.05 -0.13 -0.04 1.64 1.38 2gxfA1 LEU 14 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2gxfA1 LEU 14 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2gxfA1 ALA 15 H -0.06 0.59 -0.00 -0.55 8.40 8.39 2gxfA1 ALA 15 HA -0.07 -0.04 0.31 -0.75 4.34 3.78 2gxfA1 ALA 15 HB3 -0.01 0.04 0.02 -0.04 1.41 1.43 2gxfA1 ILE 16 H -0.08 0.32 -0.81 -0.55 8.25 7.12 2gxfA1 ILE 16 HA -0.16 0.01 0.50 -0.75 4.18 3.77 2gxfA1 ILE 16 HB -0.02 0.18 0.06 -0.04 1.89 2.07 2gxfA1 ILE 16 HG12 -0.26 -0.09 -0.09 -0.04 1.49 1.01 2gxfA1 ILE 16 HG13 -0.15 0.30 -0.06 -0.04 1.21 1.27 2gxfA1 ILE 16 HG23 0.16 -0.01 -0.09 -0.04 0.93 0.96 2gxfA1 ILE 16 HD13 -0.09 -0.03 -0.09 -0.04 0.88 0.63 2gxfA1 GLN 17 H -0.06 0.30 -0.02 -0.55 8.47 8.14 2gxfA1 GLN 17 HA -0.02 0.11 0.53 -0.75 4.36 4.22 2gxfA1 GLN 17 HB2 -0.05 0.03 0.21 -0.04 2.15 2.30 2gxfA1 GLN 17 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.96 2gxfA1 GLN 17 HG2 -0.02 -0.01 0.10 -0.04 2.40 2.43 2gxfA1 GLN 17 HG3 -0.03 0.34 0.24 -0.04 2.39 2.91 2gxfA1 GLN 17 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.81 2gxfA1 GLN 17 HE22 -0.03 0.08 -0.14 -0.04 7.69 7.56 2gxfA1 ASN 18 H -0.10 0.57 -0.12 -0.55 8.53 8.33 2gxfA1 ASN 18 HA -0.08 0.09 0.49 -0.75 4.76 4.51 2gxfA1 ASN 18 HB2 -0.10 0.01 -0.01 -0.04 2.88 2.74 2gxfA1 ASN 18 HB3 -0.08 -0.05 0.10 -0.04 2.79 2.72 2gxfA1 ASN 18 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 2gxfA1 ASN 18 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.60 2gxfA1 GLU 19 H -0.22 0.31 -1.14 -0.55 8.60 7.01 2gxfA1 GLU 19 HA -0.87 0.11 0.27 -0.75 4.29 3.05 2gxfA1 GLU 19 HB2 -0.12 0.04 -0.17 -0.04 2.09 1.80 2gxfA1 GLU 19 HB3 -0.13 -0.10 0.21 -0.04 1.99 1.93 2gxfA1 GLU 19 HG2 0.05 0.10 0.06 -0.04 2.34 2.51 2gxfA1 GLU 19 HG3 -0.04 0.15 -0.10 -0.04 2.34 2.31 2gxfA1 ASP 20 H -0.39 0.43 -0.42 -0.55 8.40 7.48 2gxfA1 ASP 20 HA -0.20 0.16 0.91 -0.75 4.63 4.75 2gxfA1 ASP 20 HB2 -0.07 -0.12 0.15 -0.04 2.71 2.63 2gxfA1 ASP 20 HB3 -0.11 0.16 0.01 -0.04 2.70 2.71 2gxfA1 PHE 21 H -0.62 0.34 -0.25 -0.55 8.34 7.25 2gxfA1 PHE 21 HA -0.02 0.07 0.31 -0.75 4.62 4.22 2gxfA1 PHE 21 HB2 0.05 0.01 -0.05 -0.04 3.15 3.11 2gxfA1 PHE 21 HB3 0.04 0.01 0.08 -0.04 3.06 3.15 2gxfA1 PHE 21 HD2 -0.04 -0.03 -0.05 -0.04 7.28 7.12 2gxfA1 PHE 21 HE2 0.06 0.06 -0.02 -0.04 7.38 7.43 2gxfA1 PHE 21 HZ 0.08 0.09 -0.00 -0.04 7.32 7.44 2gxfA1 ASP 22 H 0.06 0.05 -0.63 -0.55 8.40 7.34 2gxfA1 ASP 22 HA 0.09 0.08 0.43 -0.75 4.63 4.47 2gxfA1 ASP 22 HB2 0.03 0.03 -0.03 -0.04 2.71 2.70 2gxfA1 ASP 22 HB3 0.06 -0.00 0.05 -0.04 2.70 2.76 2gxfA1 THR 23 H 0.01 0.42 -0.11 -0.55 8.28 8.05 2gxfA1 THR 23 HA -0.02 0.13 0.64 -0.75 4.39 4.39 2gxfA1 THR 23 HB -0.01 -0.03 0.07 -0.04 4.32 4.31 2gxfA1 THR 23 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 2gxfA1 LEU 24 H 0.07 0.08 -0.30 -0.55 8.37 7.67 2gxfA1 LEU 24 HA 0.24 0.06 0.27 -0.75 4.35 4.17 2gxfA1 LEU 24 HB2 0.02 0.01 -0.10 -0.04 1.64 1.53 2gxfA1 LEU 24 HB3 0.13 0.05 0.10 -0.04 1.64 1.88 2gxfA1 LEU 24 HG 0.22 -0.03 0.03 -0.04 1.64 1.81 2gxfA1 LEU 24 HD13 -0.00 0.02 0.00 -0.04 0.93 0.91 2gxfA1 LEU 24 HD23 -0.47 0.00 -0.09 -0.04 0.89 0.29 2gxfA1 ASN 26 HA -0.04 -0.07 0.27 -0.75 4.76 4.16 2gxfA1 ASN 26 HB2 -0.37 0.21 -0.05 -0.04 2.88 2.63 2gxfA1 ASN 26 HB3 -0.24 -0.09 0.05 -0.04 2.79 2.46 2gxfA1 ASN 26 HD21 -0.05 -0.03 0.07 -0.04 7.03 6.98 2gxfA1 ASN 26 HD22 -0.13 -0.01 0.06 -0.04 7.74 7.62 2gxfA1 TYR 27 H 0.08 0.52 0.85 -0.55 8.29 9.19 2gxfA1 TYR 27 HA 0.02 0.11 0.76 -0.75 4.56 4.69 2gxfA1 TYR 27 HB2 -0.16 0.20 0.14 -0.04 3.06 3.20 2gxfA1 TYR 27 HB3 -0.10 -0.12 0.13 -0.04 2.98 2.84 2gxfA1 TYR 27 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.13 2gxfA1 TYR 27 HE2 -0.02 -0.03 -0.11 -0.04 6.85 6.64 2gxfA1 TYR 28 H 0.22 0.21 0.03 -0.55 8.29 8.21 2gxfA1 TYR 28 HA 0.11 0.03 0.94 -0.75 4.56 4.89 2gxfA1 TYR 28 HB2 0.10 0.03 -0.02 -0.04 3.06 3.13 2gxfA1 TYR 28 HB3 0.08 0.05 -0.01 -0.04 2.98 3.06 2gxfA1 TYR 28 HD2 0.10 0.08 -0.09 -0.04 7.15 7.20 2gxfA1 TYR 28 HE2 0.08 -0.02 -0.11 -0.04 6.85 6.76 2gxfA1 SER 29 H 0.21 0.50 0.26 -0.55 8.46 8.89 2gxfA1 SER 29 HA 0.09 0.14 0.52 -0.75 4.49 4.48 2gxfA1 SER 29 HB2 0.07 -0.03 0.11 -0.04 3.95 4.06 2gxfA1 SER 29 HB3 0.10 0.16 0.03 -0.04 3.93 4.18 2gxfA1 GLU 30 H 0.05 0.13 0.17 -0.55 8.60 8.40 2gxfA1 GLU 30 HA 0.05 0.16 0.57 -0.75 4.29 4.30 2gxfA1 GLU 30 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 2gxfA1 GLU 30 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2gxfA1 GLU 30 HG2 0.02 0.03 0.05 -0.04 2.34 2.39 2gxfA1 GLU 30 HG3 0.02 -0.06 0.10 -0.04 2.34 2.35 2gxfA1 ASP 31 H 0.04 0.07 -0.03 -0.55 8.40 7.93 2gxfA1 ASP 31 HA 0.01 0.18 0.87 -0.75 4.63 4.94 2gxfA1 ASP 31 HB2 0.01 0.06 0.18 -0.04 2.71 2.93 2gxfA1 ASP 31 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2gxfA1 ALA 32 H 0.05 0.11 -0.62 -0.55 8.40 7.40 2gxfA1 ALA 32 HA 0.05 0.17 0.48 -0.75 4.34 4.29 2gxfA1 ALA 32 HB3 0.12 -0.02 0.00 -0.04 1.41 1.48 2gxfA1 VAL 33 H 0.04 0.60 0.32 -0.55 8.24 8.66 2gxfA1 VAL 33 HA -0.03 0.36 1.05 -0.75 4.13 4.76 2gxfA1 VAL 33 HB -0.01 -0.01 -0.02 -0.04 2.12 2.04 2gxfA1 VAL 33 HG13 -0.00 0.01 -0.11 -0.04 0.97 0.83 2gxfA1 VAL 33 HG23 0.02 -0.01 0.13 -0.04 0.95 1.05 2gxfA1 LEU 34 H -0.06 0.61 0.29 -0.55 8.37 8.66 2gxfA1 LEU 34 HA 0.03 0.15 1.02 -0.75 4.35 4.79 2gxfA1 LEU 34 HB2 -0.14 -0.02 -0.16 -0.04 1.64 1.28 2gxfA1 LEU 34 HB3 -0.18 -0.03 0.08 -0.04 1.64 1.47 2gxfA1 LEU 34 HG -0.27 0.00 -0.10 -0.04 1.64 1.24 2gxfA1 LEU 34 HD13 -0.37 -0.02 -0.31 -0.04 0.93 0.20 2gxfA1 LEU 34 HD23 0.06 0.01 -0.05 -0.04 0.89 0.87 2gxfA1 VAL 35 H 0.05 0.90 0.37 -0.55 8.24 9.01 2gxfA1 VAL 35 HA -0.06 0.10 0.73 -0.75 4.13 4.14 2gxfA1 VAL 35 HB 0.09 -0.14 0.30 -0.04 2.12 2.33 2gxfA1 VAL 35 HG13 -0.20 0.02 -0.21 -0.04 0.97 0.53 2gxfA1 VAL 35 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2gxfA1 VAL 36 H -0.09 0.22 0.14 -0.55 8.24 7.97 2gxfA1 VAL 36 HA -0.07 0.08 0.44 -0.75 4.13 3.83 2gxfA1 VAL 36 HB -0.10 0.03 0.01 -0.04 2.12 2.03 2gxfA1 VAL 36 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.70 2gxfA1 VAL 36 HG23 -0.16 0.00 -0.03 -0.04 0.95 0.72 2gxfA1 LYS 37 H -0.12 0.28 0.02 -0.55 8.42 8.04 2gxfA1 LYS 37 HA -0.12 0.11 0.38 -0.75 4.32 3.93 2gxfA1 LYS 37 HB2 -0.02 0.05 0.01 -0.04 1.87 1.86 2gxfA1 LYS 37 HB3 0.04 0.09 -0.10 -0.04 1.79 1.77 2gxfA1 LYS 37 HG2 -0.07 -0.01 -0.18 -0.04 1.46 1.17 2gxfA1 LYS 37 HG3 -0.08 -0.13 -0.15 -0.04 1.46 1.06 2gxfA1 LYS 37 HD2 -0.07 0.01 -0.15 -0.04 1.69 1.45 2gxfA1 LYS 37 HD3 -0.08 0.24 -0.28 -0.04 1.68 1.52 2gxfA1 LYS 37 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2gxfA1 LYS 37 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.83 2gxfA1 PRO 38 HA -0.30 -0.07 0.38 -0.51 4.44 3.93 2gxfA1 PRO 38 HB2 -0.11 0.02 0.05 -0.04 2.28 2.20 2gxfA1 PRO 38 HB3 -0.14 0.12 0.06 -0.04 2.02 2.01 2gxfA1 PRO 38 HG2 -0.06 0.07 0.02 -0.04 2.03 2.02 2gxfA1 PRO 38 HG3 -0.46 0.01 0.01 -0.04 2.03 1.55 2gxfA1 PRO 38 HD2 -0.09 0.13 0.12 -0.04 3.68 3.79 2gxfA1 PRO 38 HD3 -0.73 0.11 0.11 -0.04 3.65 3.10 2gxfA1 GLY 39 H -0.14 0.07 0.14 -0.55 8.43 7.96 2gxfA1 GLY 39 HA2 -0.07 0.00 0.27 -0.51 4.01 3.70 2gxfA1 GLY 39 HA3 -0.07 0.07 0.28 -0.51 4.01 3.78 2gxfA1 ILE 41 HA -0.08 -0.03 0.42 -0.75 4.18 3.74 2gxfA1 ILE 41 HB -0.05 -0.02 -0.06 -0.04 1.89 1.71 2gxfA1 ILE 41 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.36 2gxfA1 ILE 41 HG13 -0.05 -0.00 -0.42 -0.04 1.21 0.70 2gxfA1 ILE 41 HG23 -0.06 -0.02 0.05 -0.04 0.93 0.85 2gxfA1 ILE 41 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2gxfA1 ALA 42 H -0.09 0.54 0.32 -0.55 8.40 8.62 2gxfA1 ALA 42 HA -0.07 0.16 0.89 -0.75 4.34 4.57 2gxfA1 ALA 42 HB3 -0.13 -0.02 -0.13 -0.04 1.41 1.08 2gxfA1 ARG 43 H -0.05 0.19 0.16 -0.55 8.46 8.20 2gxfA1 ARG 43 HA -0.04 0.35 1.11 -0.75 4.34 5.00 2gxfA1 ARG 43 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.84 2gxfA1 ARG 43 HB3 -0.02 0.07 0.05 -0.04 1.80 1.85 2gxfA1 ARG 43 HG2 -0.03 0.01 -0.33 -0.04 1.67 1.28 2gxfA1 ARG 43 HG3 -0.03 0.03 -0.07 -0.04 1.67 1.56 2gxfA1 ARG 43 HD2 -0.02 0.01 -0.04 -0.04 3.22 3.13 2gxfA1 ARG 43 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2gxfA1 GLY 44 H -0.02 0.63 0.04 -0.55 8.43 8.53 2gxfA1 GLY 44 HA2 -0.00 0.31 0.55 -0.51 4.01 4.35 2gxfA1 GLY 44 HA3 -0.01 0.05 0.76 -0.51 4.01 4.30 2gxfA1 LYS 45 H 0.01 0.36 0.25 -0.55 8.42 8.49 2gxfA1 LYS 45 HA -0.01 0.09 0.30 -0.75 4.32 3.94 2gxfA1 LYS 45 HB2 0.03 -0.07 0.17 -0.04 1.87 1.96 2gxfA1 LYS 45 HB3 0.04 0.04 -0.05 -0.04 1.79 1.77 2gxfA1 LYS 45 HG2 0.09 0.04 -0.07 -0.04 1.46 1.48 2gxfA1 LYS 45 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 2gxfA1 LYS 45 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.58 2gxfA1 LYS 45 HD3 0.07 0.03 -0.06 -0.04 1.68 1.67 2gxfA1 LYS 45 HE2 0.13 0.11 -0.17 -0.04 2.99 3.01 2gxfA1 LYS 45 HE3 0.07 -0.16 -0.33 -0.04 2.99 2.54 2gxfA1 GLU 46 H -0.00 0.08 -0.17 -0.55 8.60 7.96 2gxfA1 GLU 46 HA 0.00 0.11 0.42 -0.75 4.29 4.06 2gxfA1 GLU 46 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 2gxfA1 GLU 46 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2gxfA1 GLU 46 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 2gxfA1 GLU 46 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 2gxfA1 GLU 47 H -0.03 0.20 -0.11 -0.55 8.60 8.11 2gxfA1 GLU 47 HA -0.04 0.03 0.37 -0.75 4.29 3.89 2gxfA1 GLU 47 HB2 -0.05 0.33 0.03 -0.04 2.09 2.36 2gxfA1 GLU 47 HB3 -0.06 -0.06 0.02 -0.04 1.99 1.84 2gxfA1 GLU 47 HG2 -0.03 -0.02 0.09 -0.04 2.34 2.33 2gxfA1 GLU 47 HG3 -0.03 -0.03 0.13 -0.04 2.34 2.37 2gxfA1 ILE 48 H -0.07 0.50 -0.48 -0.55 8.25 7.65 2gxfA1 ILE 48 HA -0.18 0.01 0.34 -0.75 4.18 3.60 2gxfA1 ILE 48 HB -0.14 0.11 -0.08 -0.04 1.89 1.74 2gxfA1 ILE 48 HG12 -0.18 -0.05 -0.20 -0.04 1.49 1.02 2gxfA1 ILE 48 HG13 -0.12 0.16 -0.38 -0.04 1.21 0.83 2gxfA1 ILE 48 HG23 -0.32 -0.01 -0.22 -0.04 0.93 0.34 2gxfA1 ILE 48 HD13 -0.24 -0.01 -0.45 -0.04 0.88 0.13 2gxfA1 LYS 49 H -0.02 0.48 -0.21 -0.55 8.42 8.12 2gxfA1 LYS 49 HA 0.11 0.02 0.39 -0.75 4.32 4.09 2gxfA1 LYS 49 HB2 0.05 0.13 0.13 -0.04 1.87 2.14 2gxfA1 LYS 49 HB3 0.01 0.07 0.16 -0.04 1.79 1.98 2gxfA1 LYS 49 HG2 0.02 -0.04 -0.17 -0.04 1.46 1.23 2gxfA1 LYS 49 HG3 0.11 -0.02 -0.02 -0.04 1.46 1.49 2gxfA1 LYS 49 HD2 0.08 0.05 -0.07 -0.04 1.69 1.72 2gxfA1 LYS 49 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 2gxfA1 LYS 49 HE2 0.11 -0.02 -0.10 -0.04 2.99 2.93 2gxfA1 LYS 49 HE3 0.17 -0.05 -0.32 -0.04 2.99 2.75 2gxfA1 LYS 50 H -0.05 0.50 -0.14 -0.55 8.42 8.19 2gxfA1 LYS 50 HA -0.08 0.00 0.38 -0.75 4.32 3.86 2gxfA1 LYS 50 HB2 -0.06 0.14 0.14 -0.04 1.87 2.05 2gxfA1 LYS 50 HB3 -0.05 -0.03 -0.01 -0.04 1.79 1.66 2gxfA1 LYS 50 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2gxfA1 LYS 50 HG3 -0.03 0.06 0.03 -0.04 1.46 1.48 2gxfA1 LYS 50 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.56 2gxfA1 LYS 50 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.52 2gxfA1 LYS 50 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.94 2gxfA1 LYS 50 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2gxfA1 ALA 51 H -0.12 0.49 -0.22 -0.55 8.40 7.99 2gxfA1 ALA 51 HA -0.13 -0.01 0.36 -0.75 4.34 3.80 2gxfA1 ALA 51 HB3 -0.27 0.04 0.07 -0.04 1.41 1.21 2gxfA1 PHE 52 H -0.14 0.48 -0.22 -0.55 8.34 7.90 2gxfA1 PHE 52 HA -0.08 0.05 0.36 -0.75 4.62 4.20 2gxfA1 PHE 52 HB2 -0.30 0.11 0.13 -0.04 3.15 3.04 2gxfA1 PHE 52 HB3 -0.25 -0.02 -0.08 -0.04 3.06 2.66 2gxfA1 PHE 52 HD2 0.03 0.07 -0.06 -0.04 7.28 7.28 2gxfA1 PHE 52 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.21 2gxfA1 PHE 52 HZ 0.19 -0.06 -0.08 -0.04 7.32 7.33 2gxfA1 ILE 53 H -0.37 0.47 -0.12 -0.55 8.25 7.68 2gxfA1 ILE 53 HA -0.58 0.02 0.41 -0.75 4.18 3.28 2gxfA1 ILE 53 HB -0.16 0.08 0.16 -0.04 1.89 1.93 2gxfA1 ILE 53 HG12 -0.49 -0.05 0.03 -0.04 1.49 0.93 2gxfA1 ILE 53 HG13 -0.60 0.26 0.09 -0.04 1.21 0.91 2gxfA1 ILE 53 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2gxfA1 ILE 53 HD13 -0.02 -0.05 -0.07 -0.04 0.88 0.70 2gxfA1 THR 54 H -0.09 0.63 -0.18 -0.55 8.28 8.09 2gxfA1 THR 54 HA 0.03 -0.02 0.41 -0.75 4.39 4.05 2gxfA1 THR 54 HB -0.04 0.09 0.16 -0.04 4.32 4.49 2gxfA1 THR 54 HG23 0.03 -0.03 -0.09 -0.04 1.22 1.09 2gxfA1 ILE 55 H -0.02 0.63 0.01 -0.55 8.25 8.32 2gxfA1 ILE 55 HA 0.14 0.03 0.38 -0.75 4.18 3.97 2gxfA1 ILE 55 HB -0.09 -0.05 0.12 -0.04 1.89 1.83 2gxfA1 ILE 55 HG12 -0.08 0.40 0.09 -0.04 1.49 1.86 2gxfA1 ILE 55 HG13 0.11 0.09 -0.20 -0.04 1.21 1.18 2gxfA1 ILE 55 HG23 -0.15 -0.00 0.00 -0.04 0.93 0.74 2gxfA1 ILE 55 HD13 -0.08 -0.05 -0.06 -0.04 0.88 0.66 2gxfA1 ALA 56 H 0.14 0.27 -1.20 -0.55 8.40 7.07 2gxfA1 ALA 56 HA 0.27 0.04 0.43 -0.75 4.34 4.32 2gxfA1 ALA 56 HB3 0.23 -0.02 0.14 -0.04 1.41 1.73 2gxfA1 ASN 57 H 0.17 0.21 -0.06 -0.55 8.53 8.31 2gxfA1 ASN 57 HA 0.09 0.15 0.70 -0.75 4.76 4.95 2gxfA1 ASN 57 HB2 -0.04 -0.05 0.22 -0.04 2.88 2.96 2gxfA1 ASN 57 HB3 0.04 -0.02 0.09 -0.04 2.79 2.86 2gxfA1 ASN 57 HD21 0.07 0.04 0.10 -0.04 7.03 7.19 2gxfA1 ASN 57 HD22 0.06 -0.03 0.05 -0.04 7.74 7.78 2gxfA1 TYR 58 H 0.25 0.54 -0.07 -0.55 8.29 8.46 2gxfA1 TYR 58 HA 0.11 0.09 0.78 -0.75 4.56 4.78 2gxfA1 TYR 58 HB2 0.10 0.17 -0.07 -0.04 3.06 3.22 2gxfA1 TYR 58 HB3 0.10 -0.05 -0.08 -0.04 2.98 2.91 2gxfA1 TYR 58 HD2 0.06 -0.04 -0.24 -0.04 7.15 6.89 2gxfA1 TYR 58 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.78 2gxfA1 PHE 59 H 0.24 0.23 0.15 -0.55 8.34 8.41 2gxfA1 PHE 59 HA 0.10 0.16 0.65 -0.75 4.62 4.78 2gxfA1 PHE 59 HB2 0.06 0.11 -0.19 -0.04 3.15 3.08 2gxfA1 PHE 59 HB3 0.06 -0.06 -0.10 -0.04 3.06 2.92 2gxfA1 PHE 59 HD2 0.05 -0.02 0.05 -0.04 7.28 7.32 2gxfA1 PHE 59 HE2 0.00 -0.03 0.08 -0.04 7.38 7.39 2gxfA1 PHE 59 HZ -0.04 -0.08 0.15 -0.04 7.32 7.31 2gxfA1 ASN 60 H -0.41 0.19 0.11 -0.55 8.53 7.88 2gxfA1 ASN 60 HA -0.18 0.13 0.79 -0.75 4.76 4.75 2gxfA1 ASN 60 HB2 -0.08 -0.00 0.03 -0.04 2.88 2.79 2gxfA1 ASN 60 HB3 -0.20 0.04 -0.21 -0.04 2.79 2.39 2gxfA1 ASN 60 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 2gxfA1 ASN 60 HD22 0.00 0.00 -0.07 -0.04 7.74 7.63 2gxfA1 HIS 61 H -0.08 0.14 0.08 -0.55 8.41 8.01 2gxfA1 HIS 61 HA -0.24 -0.01 0.38 -0.75 4.63 4.01 2gxfA1 HIS 61 HB2 -0.08 0.00 0.13 -0.04 3.26 3.27 2gxfA1 HIS 61 HB3 -0.06 0.02 0.17 -0.04 3.20 3.28 2gxfA1 HIS 61 HD2 -0.01 0.00 -0.04 -0.04 6.97 6.87 2gxfA1 HIS 61 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2gxfA1 HIS 62 H -0.25 0.12 0.23 -0.55 8.41 7.96 2gxfA1 HIS 62 HA -0.07 -0.02 0.39 -0.75 4.63 4.18 2gxfA1 HIS 62 HB2 -0.25 -0.08 -0.11 -0.04 3.26 2.79 2gxfA1 HIS 62 HB3 -0.10 0.20 0.20 -0.04 3.20 3.46 2gxfA1 HIS 62 HD2 -0.06 -0.03 -0.00 -0.04 6.97 6.83 2gxfA1 HIS 62 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.63 2gxfA1 ILE 63 H -0.00 0.22 0.12 -0.55 8.25 8.04 2gxfA1 ILE 63 HA 0.04 0.11 0.57 -0.75 4.18 4.15 2gxfA1 ILE 63 HB -0.04 -0.04 -0.07 -0.04 1.89 1.70 2gxfA1 ILE 63 HG12 -0.05 0.13 -0.77 -0.04 1.49 0.76 2gxfA1 ILE 63 HG13 -0.03 -0.10 -0.17 -0.04 1.21 0.87 2gxfA1 ILE 63 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 2gxfA1 ILE 63 HD13 0.04 -0.00 0.04 -0.04 0.88 0.92 2gxfA1 VAL 64 H 0.03 0.35 0.10 -0.55 8.24 8.17 2gxfA1 VAL 64 HA 0.03 0.18 1.04 -0.75 4.13 4.62 2gxfA1 VAL 64 HB -0.04 -0.10 -0.05 -0.04 2.12 1.90 2gxfA1 VAL 64 HG13 0.01 -0.01 0.16 -0.04 0.97 1.10 2gxfA1 VAL 64 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.85 2gxfA1 PRO 65 HA 0.03 0.26 0.57 -0.51 4.44 4.79 2gxfA1 PRO 65 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.20 2gxfA1 PRO 65 HB3 0.05 -0.00 0.05 -0.04 2.02 2.08 2gxfA1 PRO 65 HG2 0.03 -0.01 0.07 -0.04 2.03 2.09 2gxfA1 PRO 65 HG3 0.06 0.03 0.05 -0.04 2.03 2.13 2gxfA1 PRO 65 HD2 0.06 0.14 0.21 -0.04 3.68 4.05 2gxfA1 PRO 65 HD3 0.10 0.07 -0.07 -0.04 3.65 3.70 2gxfA1 THR 66 H 0.02 0.37 0.28 -0.55 8.28 8.39 2gxfA1 THR 66 HA 0.01 0.06 0.75 -0.75 4.39 4.45 2gxfA1 THR 66 HB 0.01 -0.15 0.03 -0.04 4.32 4.17 2gxfA1 THR 66 HG23 0.00 0.03 -0.05 -0.04 1.22 1.17 2gxfA1 GLN 67 H 0.00 0.12 0.14 -0.55 8.47 8.19 2gxfA1 GLN 67 HA 0.02 0.05 0.53 -0.75 4.36 4.20 2gxfA1 GLN 67 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 2gxfA1 GLN 67 HB3 -0.00 -0.04 0.15 -0.04 2.02 2.09 2gxfA1 GLN 67 HG2 -0.01 -0.07 0.01 -0.04 2.40 2.30 2gxfA1 GLN 67 HG3 -0.00 0.18 -0.14 -0.04 2.39 2.39 2gxfA1 GLN 67 HE21 0.04 -0.10 0.01 -0.04 6.97 6.87 2gxfA1 GLN 67 HE22 0.01 0.32 0.18 -0.04 7.69 8.16 2gxfA1 GLY 68 H 0.01 0.50 0.39 -0.55 8.43 8.79 2gxfA1 GLY 68 HA2 0.00 0.14 0.87 -0.51 4.01 4.52 2gxfA1 GLY 68 HA3 0.00 -0.08 0.32 -0.51 4.01 3.75 2gxfA1 LYS 69 H -0.00 0.06 0.08 -0.55 8.42 8.01 2gxfA1 LYS 69 HA -0.01 0.09 0.28 -0.75 4.32 3.93 2gxfA1 LYS 69 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.93 2gxfA1 LYS 69 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2gxfA1 LYS 69 HG2 -0.01 0.05 0.09 -0.04 1.46 1.55 2gxfA1 LYS 69 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.47 2gxfA1 LYS 69 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.65 2gxfA1 LYS 69 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2gxfA1 LYS 69 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2gxfA1 LYS 69 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2gxfA1 ILE 71 HA -0.02 -0.09 0.32 -0.75 4.18 3.64 2gxfA1 ILE 71 HB -0.01 -0.01 0.10 -0.04 1.89 1.92 2gxfA1 ILE 71 HG12 -0.01 -0.02 0.08 -0.04 1.49 1.49 2gxfA1 ILE 71 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 2gxfA1 ILE 71 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2gxfA1 ILE 71 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.82 2gxfA1 LEU 72 H -0.03 0.15 0.16 -0.55 8.37 8.10 2gxfA1 LEU 72 HA -0.03 0.28 1.12 -0.75 4.35 4.96 2gxfA1 LEU 72 HB2 -0.07 -0.02 0.12 -0.04 1.64 1.63 2gxfA1 LEU 72 HB3 -0.09 -0.05 -0.10 -0.04 1.64 1.36 2gxfA1 LEU 72 HG -0.11 0.01 -0.09 -0.04 1.64 1.41 2gxfA1 LEU 72 HD13 -0.06 0.05 -0.28 -0.04 0.93 0.60 2gxfA1 LEU 72 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.56 2gxfA1 LEU 73 H -0.02 0.80 0.24 -0.55 8.37 8.84 2gxfA1 LEU 73 HA -0.01 0.16 0.97 -0.75 4.35 4.72 2gxfA1 LEU 73 HB2 0.01 -0.02 0.28 -0.04 1.64 1.86 2gxfA1 LEU 73 HB3 0.01 0.00 0.06 -0.04 1.64 1.66 2gxfA1 LEU 73 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 2gxfA1 LEU 73 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2gxfA1 LEU 73 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2gxfA1 GLU 74 H -0.02 0.23 0.08 -0.55 8.60 8.35 2gxfA1 GLU 74 HA -0.00 0.13 0.86 -0.75 4.29 4.52 2gxfA1 GLU 74 HB2 -0.10 -0.01 -0.01 -0.04 2.09 1.93 2gxfA1 GLU 74 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 2gxfA1 GLU 74 HG2 0.08 -0.18 -0.16 -0.04 2.34 2.04 2gxfA1 GLU 74 HG3 0.10 0.16 -0.05 -0.04 2.34 2.52 2gxfA1 ALA 75 H 0.10 0.71 0.13 -0.55 8.40 8.79 2gxfA1 ALA 75 HA 0.06 0.16 0.81 -0.75 4.34 4.61 2gxfA1 ALA 75 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 2gxfA1 GLY 76 H 0.11 0.16 -0.14 -0.55 8.43 8.00 2gxfA1 GLY 76 HA2 0.12 0.04 0.34 -0.51 4.01 4.00 2gxfA1 GLY 76 HA3 0.09 0.01 0.42 -0.51 4.01 4.01 2gxfA1 ASP 77 H 0.09 0.17 0.35 -0.55 8.40 8.47 2gxfA1 ASP 77 HA 0.02 0.08 0.46 -0.75 4.63 4.43 2gxfA1 ASP 77 HB2 0.04 -0.02 0.19 -0.04 2.71 2.87 2gxfA1 ASP 77 HB3 0.07 -0.01 0.17 -0.04 2.70 2.88 2gxfA1 THR 78 H 0.18 0.20 -0.06 -0.55 8.28 8.06 2gxfA1 THR 78 HA 0.48 0.26 1.07 -0.75 4.39 5.44 2gxfA1 THR 78 HB 0.18 0.04 0.08 -0.04 4.32 4.58 2gxfA1 THR 78 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.23 2gxfA1 VAL 79 H 0.25 0.51 0.30 -0.55 8.24 8.76 2gxfA1 VAL 79 HA 0.03 0.16 0.89 -0.75 4.13 4.45 2gxfA1 VAL 79 HB -0.30 -0.04 0.02 -0.04 2.12 1.76 2gxfA1 VAL 79 HG13 -0.18 -0.02 -0.43 -0.04 0.97 0.30 2gxfA1 VAL 79 HG23 -0.50 -0.01 -0.26 -0.04 0.95 0.14 2gxfA1 LEU 80 H 0.02 0.75 0.29 -0.55 8.37 8.88 2gxfA1 LEU 80 HA 0.07 0.22 1.03 -0.75 4.35 4.93 2gxfA1 LEU 80 HB2 0.04 -0.03 0.08 -0.04 1.64 1.68 2gxfA1 LEU 80 HB3 0.02 -0.00 0.24 -0.04 1.64 1.86 2gxfA1 LEU 80 HG 0.01 -0.01 -0.33 -0.04 1.64 1.27 2gxfA1 LEU 80 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 2gxfA1 LEU 80 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2gxfA1 VAL 81 H 0.12 0.79 0.40 -0.55 8.24 9.01 2gxfA1 VAL 81 HA 0.03 0.26 1.06 -0.75 4.13 4.72 2gxfA1 VAL 81 HB 0.35 -0.13 0.16 -0.04 2.12 2.46 2gxfA1 VAL 81 HG13 0.14 0.01 -0.22 -0.04 0.97 0.86 2gxfA1 VAL 81 HG23 0.13 -0.00 -0.15 -0.04 0.95 0.89 2gxfA1 LEU 82 H -0.00 0.89 0.33 -0.55 8.37 9.05 2gxfA1 LEU 82 HA -0.07 0.32 1.10 -0.75 4.35 4.94 2gxfA1 LEU 82 HB2 -0.02 0.05 0.28 -0.04 1.64 1.91 2gxfA1 LEU 82 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.60 2gxfA1 LEU 82 HG -0.01 0.04 -0.11 -0.04 1.64 1.51 2gxfA1 LEU 82 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.81 2gxfA1 LEU 82 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2gxfA1 SER 83 H -0.10 0.23 0.02 -0.55 8.46 8.06 2gxfA1 SER 83 HA 0.02 0.25 0.84 -0.75 4.49 4.85 2gxfA1 SER 83 HB2 0.17 -0.04 -0.06 -0.04 3.95 3.98 2gxfA1 SER 83 HB3 0.14 -0.08 0.06 -0.04 3.93 4.01 2gxfA1 GLN 84 H 0.00 0.75 0.21 -0.55 8.47 8.90 2gxfA1 GLN 84 HA -0.01 0.14 0.77 -0.75 4.36 4.51 2gxfA1 GLN 84 HB2 -0.01 -0.01 -0.02 -0.04 2.15 2.07 2gxfA1 GLN 84 HB3 -0.00 0.12 0.08 -0.04 2.02 2.18 2gxfA1 GLN 84 HG2 -0.00 0.03 -0.52 -0.04 2.40 1.87 2gxfA1 GLN 84 HG3 -0.01 -0.01 -0.13 -0.04 2.39 2.20 2gxfA1 GLN 84 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2gxfA1 GLN 84 HE22 -0.00 0.04 -0.07 -0.04 7.69 7.62 2gxfA1 THR 85 H -0.00 0.35 0.21 -0.55 8.28 8.29 2gxfA1 THR 85 HA 0.02 0.17 0.97 -0.75 4.39 4.79 2gxfA1 THR 85 HB 0.01 -0.01 0.16 -0.04 4.32 4.44 2gxfA1 THR 85 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 2gxfA1 LEU 86 H 0.01 0.86 0.31 -0.55 8.37 9.01 2gxfA1 LEU 86 HA 0.01 0.06 0.84 -0.75 4.35 4.50 2gxfA1 LEU 86 HB2 0.01 0.13 0.09 -0.04 1.64 1.82 2gxfA1 LEU 86 HB3 0.01 -0.11 -0.16 -0.04 1.64 1.34 2gxfA1 LEU 86 HG 0.00 -0.03 -0.16 -0.04 1.64 1.41 2gxfA1 LEU 86 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2gxfA1 LEU 86 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2gxfA1 LEU 87 H 0.01 0.13 1.63 -0.55 8.37 9.59 2gxfA1 LEU 87 HA 0.02 0.13 0.47 -0.75 4.35 4.21 2gxfA1 LEU 87 HB2 0.01 0.07 -0.10 -0.04 1.64 1.58 2gxfA1 LEU 87 HB3 0.02 -0.04 -0.35 -0.04 1.64 1.22 2gxfA1 LEU 87 HG 0.03 -0.03 -0.30 -0.04 1.64 1.30 2gxfA1 LEU 87 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 2gxfA1 LEU 87 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2gxfA1 ASP 88 H 0.02 -0.02 0.45 -0.55 8.40 8.30 2gxfA1 ASP 88 HA 0.03 0.30 0.83 -0.75 4.63 5.03 2gxfA1 ASP 88 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 2gxfA1 ASP 88 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 2gxfA1 GLU 99 HA -0.00 0.06 0.45 -0.75 4.29 4.04 2gxfA1 GLU 99 HB2 -0.01 -0.06 -0.04 -0.04 2.09 1.95 2gxfA1 GLU 99 HB3 -0.00 -0.08 0.04 -0.04 1.99 1.91 2gxfA1 GLU 99 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 2gxfA1 GLU 99 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2gxfA1 ARG 100 H -0.01 0.39 0.24 -0.55 8.46 8.52 2gxfA1 ARG 100 HA -0.03 0.12 0.86 -0.75 4.34 4.54 2gxfA1 ARG 100 HB2 -0.04 0.04 -0.15 -0.04 1.90 1.71 2gxfA1 ARG 100 HB3 -0.02 -0.06 0.19 -0.04 1.80 1.86 2gxfA1 ARG 100 HG2 -0.08 0.03 -0.08 -0.04 1.67 1.50 2gxfA1 ARG 100 HG3 -0.10 0.01 -0.01 -0.04 1.67 1.53 2gxfA1 ARG 100 HD2 -0.10 -0.00 -0.04 -0.04 3.22 3.04 2gxfA1 ARG 100 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.03 2gxfA1 ARG 101 H -0.03 0.17 0.05 -0.55 8.46 8.11 2gxfA1 ARG 101 HA -0.04 0.25 0.78 -0.75 4.34 4.58 2gxfA1 ARG 101 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.92 2gxfA1 ARG 101 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 2gxfA1 ARG 101 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 2gxfA1 ARG 101 HG3 -0.02 -0.03 -0.09 -0.04 1.67 1.49 2gxfA1 ARG 101 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2gxfA1 ARG 101 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 2gxfA1 ALA 102 H -0.11 0.73 0.31 -0.55 8.40 8.79 2gxfA1 ALA 102 HA -0.14 0.06 0.55 -0.75 4.34 4.05 2gxfA1 ALA 102 HB3 -0.35 0.05 0.02 -0.04 1.41 1.09 2gxfA1 THR 103 H -0.29 0.42 0.25 -0.55 8.28 8.11 2gxfA1 THR 103 HA -0.20 0.46 1.12 -0.75 4.39 5.02 2gxfA1 THR 103 HB -0.05 0.02 0.02 -0.04 4.32 4.27 2gxfA1 THR 103 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.98 2gxfA1 TYR 104 H -0.08 0.61 0.37 -0.55 8.29 8.65 2gxfA1 TYR 104 HA -0.03 0.23 1.14 -0.75 4.56 5.15 2gxfA1 TYR 104 HB2 0.20 -0.04 0.07 -0.04 3.06 3.25 2gxfA1 TYR 104 HB3 -0.19 0.01 0.10 -0.04 2.98 2.86 2gxfA1 TYR 104 HD2 0.09 -0.04 -0.04 -0.04 7.15 7.12 2gxfA1 TYR 104 HE2 0.07 -0.00 -0.14 -0.04 6.85 6.73 2gxfA1 VAL 105 H -0.08 0.53 0.40 -0.55 8.24 8.54 2gxfA1 VAL 105 HA 0.09 0.38 1.20 -0.75 4.13 5.05 2gxfA1 VAL 105 HB 0.01 -0.18 0.24 -0.04 2.12 2.16 2gxfA1 VAL 105 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 2gxfA1 VAL 105 HG23 0.04 0.02 -0.15 -0.04 0.95 0.81 2gxfA1 PHE 106 H 0.30 0.55 0.35 -0.55 8.34 8.98 2gxfA1 PHE 106 HA 0.19 0.23 1.20 -0.75 4.62 5.49 2gxfA1 PHE 106 HB2 0.05 -0.06 0.01 -0.04 3.15 3.11 2gxfA1 PHE 106 HB3 0.44 0.03 -0.11 -0.04 3.06 3.37 2gxfA1 PHE 106 HD2 0.07 0.06 -0.48 -0.04 7.28 6.88 2gxfA1 PHE 106 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.20 2gxfA1 PHE 106 HZ -0.23 0.02 -0.12 -0.04 7.32 6.96 2gxfA1 LYS 107 H 0.39 0.61 0.27 -0.55 8.42 9.13 2gxfA1 LYS 107 HA 0.38 0.24 0.97 -0.75 4.32 5.17 2gxfA1 LYS 107 HB2 0.15 -0.04 -0.14 -0.04 1.87 1.80 2gxfA1 LYS 107 HB3 0.11 -0.06 0.03 -0.04 1.79 1.83 2gxfA1 LYS 107 HG2 0.01 -0.06 -0.22 -0.04 1.46 1.15 2gxfA1 LYS 107 HG3 0.01 0.22 -0.09 -0.04 1.46 1.56 2gxfA1 LYS 107 HD2 0.05 -0.00 -0.12 -0.04 1.69 1.57 2gxfA1 LYS 107 HD3 0.08 -0.03 -0.11 -0.04 1.68 1.58 2gxfA1 LYS 107 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 2gxfA1 LYS 107 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2gxfA1 LYS 108 H -0.70 0.57 0.21 -0.55 8.42 7.94 2gxfA1 LYS 108 HA -0.79 0.05 0.41 -0.75 4.32 3.23 2gxfA1 LYS 108 HB2 -3.64 -0.05 -0.04 -0.04 1.87 -1.91 2gxfA1 LYS 108 HB3 -1.19 0.10 0.17 -0.04 1.79 0.84 2gxfA1 LYS 108 HG2 -0.48 0.20 -0.30 -0.04 1.46 0.84 2gxfA1 LYS 108 HG3 -0.77 -0.08 -0.36 -0.04 1.46 0.21 2gxfA1 LYS 108 HD2 -0.33 -0.00 -0.04 -0.04 1.69 1.27 2gxfA1 LYS 108 HD3 -0.24 -0.01 -0.04 -0.04 1.68 1.35 2gxfA1 LYS 108 HE2 -0.24 0.09 -0.05 -0.04 2.99 2.75 2gxfA1 LYS 108 HE3 -0.38 -0.02 -0.06 -0.04 2.99 2.49 2gxfA1 ASN 109 H -0.22 0.40 0.19 -0.55 8.53 8.36 2gxfA1 ASN 109 HA -0.11 0.12 0.46 -0.75 4.76 4.48 2gxfA1 ASN 109 HB2 -0.05 -0.13 0.21 -0.04 2.88 2.86 2gxfA1 ASN 109 HB3 -0.05 0.10 0.14 -0.04 2.79 2.93 2gxfA1 ASN 109 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 2gxfA1 ASN 109 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 2gxfA1 ALA 110 H -0.06 0.13 0.16 -0.55 8.40 8.08 2gxfA1 ALA 110 HA -0.07 0.14 0.41 -0.75 4.34 4.07 2gxfA1 ALA 110 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2gxfA1 GLN 111 H -0.06 0.04 -0.11 -0.55 8.47 7.79 2gxfA1 GLN 111 HA -0.04 0.10 0.33 -0.75 4.36 4.00 2gxfA1 GLN 111 HB2 -0.05 -0.06 0.02 -0.04 2.15 2.02 2gxfA1 GLN 111 HB3 -0.04 0.06 0.05 -0.04 2.02 2.06 2gxfA1 GLN 111 HG2 -0.03 0.05 0.03 -0.04 2.40 2.41 2gxfA1 GLN 111 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 2gxfA1 GLN 111 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.93 2gxfA1 GLN 111 HE22 -0.02 0.07 0.03 -0.04 7.69 7.73 2gxfA1 GLY 112 H -0.14 0.33 -0.84 -0.55 8.43 7.24 2gxfA1 GLY 112 HA2 -0.20 0.08 0.18 -0.51 4.01 3.55 2gxfA1 GLY 112 HA3 -0.09 0.13 0.53 -0.51 4.01 4.07 2gxfA1 GLU 113 H -0.11 -0.03 -0.30 -0.55 8.60 7.62 2gxfA1 GLU 113 HA 0.00 0.16 0.78 -0.75 4.29 4.47 2gxfA1 GLU 113 HB2 0.04 0.12 -0.10 -0.04 2.09 2.12 2gxfA1 GLU 113 HB3 0.01 0.05 -0.08 -0.04 1.99 1.93 2gxfA1 GLU 113 HG2 -0.04 -0.10 -0.10 -0.04 2.34 2.06 2gxfA1 GLU 113 HG3 -0.03 -0.10 0.04 -0.04 2.34 2.21 2gxfA1 TRP 114 H 0.26 0.15 0.07 -0.55 7.97 7.91 2gxfA1 TRP 114 HA 0.08 0.07 0.41 -0.75 4.62 4.44 2gxfA1 TRP 114 HB2 -0.07 -0.02 0.07 -0.04 3.23 3.16 2gxfA1 TRP 114 HB3 0.03 0.01 -0.15 -0.04 3.23 3.07 2gxfA1 TRP 114 HD1 -0.03 0.00 -0.02 -0.04 7.22 7.13 2gxfA1 TRP 114 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 2gxfA1 TRP 114 HE3 0.17 -0.07 -0.57 -0.04 7.59 7.07 2gxfA1 TRP 114 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 2gxfA1 TRP 114 HZ3 0.09 0.07 -0.10 -0.04 7.13 7.16 2gxfA1 TRP 114 HH2 0.04 0.23 -0.32 -0.04 7.19 7.10 2gxfA1 LEU 115 H 0.25 0.49 0.30 -0.55 8.37 8.86 2gxfA1 LEU 115 HA 0.28 0.37 0.88 -0.75 4.35 5.12 2gxfA1 LEU 115 HB2 0.13 -0.09 0.01 -0.04 1.64 1.65 2gxfA1 LEU 115 HB3 0.14 -0.00 -0.26 -0.04 1.64 1.47 2gxfA1 LEU 115 HG 0.07 0.05 -0.10 -0.04 1.64 1.61 2gxfA1 LEU 115 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 2gxfA1 LEU 115 HD23 0.08 0.04 -0.22 -0.04 0.89 0.75 2gxfA1 CYS 116 H 0.07 0.77 0.48 -0.55 8.50 9.28 2gxfA1 CYS 116 HA -0.51 0.12 0.85 -0.75 4.58 4.29 2gxfA1 CYS 116 HB2 -0.34 0.07 0.03 -0.04 2.97 2.70 2gxfA1 CYS 116 HB3 -0.35 -0.02 0.09 -0.04 2.97 2.65 2gxfA1 VAL 117 H -0.12 0.68 0.47 -0.55 8.24 8.72 2gxfA1 VAL 117 HA 0.08 0.05 0.99 -0.75 4.13 4.50 2gxfA1 VAL 117 HB 0.04 0.04 -0.02 -0.04 2.12 2.13 2gxfA1 VAL 117 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 2gxfA1 VAL 117 HG23 0.08 0.05 -0.16 -0.04 0.95 0.89 2gxfA1 ILE 118 H -0.04 0.30 0.34 -0.55 8.25 8.30 2gxfA1 ILE 118 HA 0.04 0.29 1.01 -0.75 4.18 4.77 2gxfA1 ILE 118 HB 0.02 -0.06 0.19 -0.04 1.89 2.00 2gxfA1 ILE 118 HG12 0.03 0.13 -0.10 -0.04 1.49 1.50 2gxfA1 ILE 118 HG13 0.03 -0.16 -0.40 -0.04 1.21 0.64 2gxfA1 ILE 118 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2gxfA1 ILE 118 HD13 0.03 0.00 -0.06 -0.04 0.88 0.81 2gxfA1 ASP 119 H 0.09 0.74 0.28 -0.55 8.40 8.97 2gxfA1 ASP 119 HA 0.30 0.10 0.90 -0.75 4.63 5.18 2gxfA1 ASP 119 HB2 0.31 -0.01 -0.02 -0.04 2.71 2.95 2gxfA1 ASP 119 HB3 0.18 -0.01 0.30 -0.04 2.70 3.13 2gxfA1 ASN 120 H 0.18 0.48 0.08 -0.55 8.53 8.72 2gxfA1 ASN 120 HA 0.14 0.17 0.99 -0.75 4.76 5.31 2gxfA1 ASN 120 HB2 0.05 0.03 0.01 -0.04 2.88 2.93 2gxfA1 ASN 120 HB3 0.03 0.21 0.28 -0.04 2.79 3.27 2gxfA1 ASN 120 HD21 0.03 0.45 0.10 -0.04 7.03 7.56 2gxfA1 ASN 120 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 2gxfA1 SER 121 H 0.26 0.37 -0.02 -0.55 8.46 8.52 2gxfA1 SER 121 HA 0.04 0.01 0.37 -0.75 4.49 4.16 2gxfA1 SER 121 HB2 0.01 0.05 0.10 -0.04 3.95 4.06 2gxfA1 SER 121 HB3 0.25 -0.01 0.05 -0.04 3.93 4.19 2gxfA1 TYR 122 H 0.30 -0.05 -0.79 -0.55 8.29 7.21 2gxfA1 TYR 122 HA -0.01 0.25 0.76 -0.75 4.56 4.80 2gxfA1 TYR 122 HB2 -0.02 -0.02 -0.09 -0.04 3.06 2.90 2gxfA1 TYR 122 HB3 -0.01 -0.03 -0.09 -0.04 2.98 2.80 2gxfA1 TYR 122 HD2 -0.00 -0.09 -0.16 -0.04 7.15 6.87 2gxfA1 TYR 122 HE2 -0.01 0.14 -0.21 -0.04 6.85 6.73 2gxfA1 GLY 123 H 0.04 0.29 0.12 -0.55 8.43 8.33 2gxfA1 GLY 123 HA2 -0.03 0.03 0.38 -0.51 4.01 3.88 2gxfA1 GLY 123 HA3 -0.02 0.30 0.48 -0.51 4.01 4.25 2gxfA1 THR 124 H -0.01 0.23 0.19 -0.55 8.28 8.15 2gxfA1 THR 124 HA 0.00 0.08 0.46 -0.75 4.39 4.19 2gxfA1 THR 124 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2gxfA1 THR 124 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 2gxfA1 ASP 125 H 0.03 0.42 -0.26 -0.55 8.40 8.05 2gxfA1 ASP 125 HA 0.03 -0.03 0.41 -0.75 4.63 4.28 2gxfA1 ASP 125 HB2 0.10 0.29 0.10 -0.04 2.71 3.16 2gxfA1 ASP 125 HB3 0.08 -0.03 0.05 -0.04 2.70 2.75 2gxfA1 LEU 126 H 0.04 0.32 -0.58 -0.55 8.37 7.61 2gxfA1 LEU 126 HA -0.03 0.03 0.25 -0.75 4.35 3.85 2gxfA1 LEU 126 HB2 0.01 0.21 0.03 -0.04 1.64 1.85 2gxfA1 LEU 126 HB3 -0.02 -0.01 -0.09 -0.04 1.64 1.47 2gxfA1 LEU 126 HG -0.10 -0.01 0.00 -0.04 1.64 1.50 2gxfA1 LEU 126 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.54 2gxfA1 LEU 126 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2gxfA1 ILE 127 H 0.00 0.28 -0.44 -0.55 8.25 7.54 2gxfA1 ILE 127 HA -0.01 -0.00 0.37 -0.75 4.18 3.78 2gxfA1 ILE 127 HB 0.00 0.10 0.16 -0.04 1.89 2.11 2gxfA1 ILE 127 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 2gxfA1 ILE 127 HG13 -0.00 -0.04 0.05 -0.04 1.21 1.18 2gxfA1 ILE 127 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2gxfA1 ILE 127 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.84 2gxfA1 GLY 128 H 0.01 0.06 -0.11 -0.55 8.43 7.84 2gxfA1 GLY 128 HA2 0.00 0.07 0.32 -0.51 4.01 3.89 2gxfA1 GLY 128 HA3 0.01 -0.02 0.17 -0.51 4.01 3.66