============================================================================= 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 49.401 84.258 4.671 -99.200 -91.000 TYR 25 0.840 37.041 80.916 3.296 -99.200 -91.000 TYR 26 0.840 40.774 81.345 10.587 -99.200 -91.000 PHE 49 1.000 46.670 80.613 9.400 -99.200 -91.000 TYR 55 0.840 59.631 79.382 12.392 -99.200 -91.000 PHE 56 1.000 53.670 74.174 11.227 -99.200 -91.000 HIS 58 0.900 51.543 75.818 4.605 -99.200 -91.000 HIS 59 0.900 54.722 74.053 -0.984 -99.200 -91.000 TYR 90 0.840 39.854 71.911 11.977 -99.200 -91.000 PHE 92 1.000 34.510 75.583 10.528 -99.200 -91.000 TRP 100 1.040 27.532 76.575 8.841 -99.200 -91.000 TRP6 100 1.020 27.077 76.266 11.135 -99.200 -91.000 TYR 108 0.840 48.864 71.363 17.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gxfB1 GLU 2 HA -0.13 -0.00 0.14 -0.75 4.29 3.54 2gxfB1 GLU 2 HB2 -0.06 0.02 0.04 -0.04 2.09 2.05 2gxfB1 GLU 2 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.85 2gxfB1 GLU 2 HG2 -0.06 -0.03 -0.02 -0.04 2.34 2.19 2gxfB1 GLU 2 HG3 -0.06 0.03 -0.01 -0.04 2.34 2.27 2gxfB1 GLN 3 H -0.07 0.22 0.11 -0.55 8.47 8.18 2gxfB1 GLN 3 HA -0.06 0.21 0.75 -0.75 4.36 4.50 2gxfB1 GLN 3 HB2 -0.04 0.02 0.16 -0.04 2.15 2.26 2gxfB1 GLN 3 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.93 2gxfB1 GLN 3 HG2 -0.03 0.03 -0.04 -0.04 2.40 2.31 2gxfB1 GLN 3 HG3 -0.03 0.02 0.00 -0.04 2.39 2.35 2gxfB1 GLN 3 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 2gxfB1 GLN 3 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.61 2gxfB1 GLN 4 H -0.06 0.18 0.10 -0.55 8.47 8.14 2gxfB1 GLN 4 HA -0.05 0.09 0.32 -0.75 4.36 3.97 2gxfB1 GLN 4 HB2 -0.00 0.06 0.04 -0.04 2.15 2.21 2gxfB1 GLN 4 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2gxfB1 GLN 4 HG2 -0.08 -0.07 0.07 -0.04 2.40 2.28 2gxfB1 GLN 4 HG3 -0.10 0.03 -0.13 -0.04 2.39 2.16 2gxfB1 GLN 4 HE21 0.26 0.09 0.02 -0.04 6.97 7.30 2gxfB1 GLN 4 HE22 0.25 -0.04 -0.02 -0.04 7.69 7.84 2gxfB1 LEU 5 H -0.19 0.10 -0.54 -0.55 8.37 7.20 2gxfB1 LEU 5 HA -0.37 0.11 0.41 -0.75 4.35 3.76 2gxfB1 LEU 5 HB2 -0.27 0.06 -0.09 -0.04 1.64 1.29 2gxfB1 LEU 5 HB3 -0.42 0.04 -0.13 -0.04 1.64 1.09 2gxfB1 LEU 5 HG -0.51 -0.04 -0.09 -0.04 1.64 0.97 2gxfB1 LEU 5 HD13 -0.50 0.01 -0.12 -0.04 0.93 0.28 2gxfB1 LEU 5 HD23 -0.96 0.01 -0.11 -0.04 0.89 -0.21 2gxfB1 LYS 6 H -0.13 0.27 -0.26 -0.55 8.42 7.74 2gxfB1 LYS 6 HA -0.09 0.02 0.41 -0.75 4.32 3.91 2gxfB1 LYS 6 HB2 -0.07 0.19 0.21 -0.04 1.87 2.17 2gxfB1 LYS 6 HB3 -0.07 0.04 0.18 -0.04 1.79 1.91 2gxfB1 LYS 6 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.34 2gxfB1 LYS 6 HG3 -0.04 -0.06 0.13 -0.04 1.46 1.44 2gxfB1 LYS 6 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 2gxfB1 LYS 6 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 2gxfB1 LYS 6 HE2 -0.04 0.10 0.01 -0.04 2.99 3.02 2gxfB1 LYS 6 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.85 2gxfB1 ASP 7 H -0.11 0.43 -0.50 -0.55 8.40 7.68 2gxfB1 ASP 7 HA -0.08 0.05 0.51 -0.75 4.63 4.37 2gxfB1 ASP 7 HB2 -0.06 0.05 0.08 -0.04 2.71 2.73 2gxfB1 ASP 7 HB3 -0.05 -0.02 -0.03 -0.04 2.70 2.56 2gxfB1 ILE 8 H -0.17 0.37 -0.19 -0.55 8.25 7.71 2gxfB1 ILE 8 HA -0.31 0.05 0.52 -0.75 4.18 3.68 2gxfB1 ILE 8 HB -0.27 0.10 0.20 -0.04 1.89 1.88 2gxfB1 ILE 8 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.44 2gxfB1 ILE 8 HG13 -0.10 0.37 0.14 -0.04 1.21 1.57 2gxfB1 ILE 8 HG23 -0.27 0.00 -0.08 -0.04 0.93 0.54 2gxfB1 ILE 8 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 2gxfB1 ILE 9 H -0.18 0.48 -0.16 -0.55 8.25 7.84 2gxfB1 ILE 9 HA -0.18 0.04 0.36 -0.75 4.18 3.64 2gxfB1 ILE 9 HB -0.09 0.12 0.12 -0.04 1.89 2.00 2gxfB1 ILE 9 HG12 -0.15 0.43 0.07 -0.04 1.49 1.80 2gxfB1 ILE 9 HG13 -0.04 -0.02 -0.05 -0.04 1.21 1.05 2gxfB1 ILE 9 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2gxfB1 ILE 9 HD13 -0.12 -0.03 -0.09 -0.04 0.88 0.61 2gxfB1 SER 10 H -0.11 0.42 -0.19 -0.55 8.46 8.03 2gxfB1 SER 10 HA -0.07 0.03 0.34 -0.75 4.49 4.03 2gxfB1 SER 10 HB2 -0.05 -0.03 0.01 -0.04 3.95 3.84 2gxfB1 SER 10 HB3 -0.06 0.07 0.13 -0.04 3.93 4.03 2gxfB1 ALA 11 H -0.18 0.49 -0.34 -0.55 8.40 7.83 2gxfB1 ALA 11 HA -0.09 -0.02 0.37 -0.75 4.34 3.85 2gxfB1 ALA 11 HB3 -0.27 0.05 0.12 -0.04 1.41 1.28 2gxfB1 CYS 12 H -0.35 0.59 -0.29 -0.55 8.50 7.90 2gxfB1 CYS 12 HA -0.16 0.00 0.43 -0.75 4.58 4.10 2gxfB1 CYS 12 HB2 -0.23 0.16 0.18 -0.04 2.97 3.04 2gxfB1 CYS 12 HB3 -0.17 -0.07 -0.02 -0.04 2.97 2.67 2gxfB1 ASP 13 H -0.13 0.73 0.02 -0.55 8.40 8.47 2gxfB1 ASP 13 HA -0.05 0.01 0.34 -0.75 4.63 4.18 2gxfB1 ASP 13 HB2 -0.05 0.10 0.05 -0.04 2.71 2.77 2gxfB1 ASP 13 HB3 -0.05 0.05 0.07 -0.04 2.70 2.73 2gxfB1 LEU 14 H -0.09 0.60 -0.40 -0.55 8.37 7.93 2gxfB1 LEU 14 HA -0.07 0.02 0.57 -0.75 4.35 4.12 2gxfB1 LEU 14 HB2 -0.05 0.05 0.07 -0.04 1.64 1.66 2gxfB1 LEU 14 HB3 -0.06 0.15 0.12 -0.04 1.64 1.81 2gxfB1 LEU 14 HG -0.05 -0.05 -0.12 -0.04 1.64 1.37 2gxfB1 LEU 14 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 2gxfB1 LEU 14 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 2gxfB1 ALA 15 H -0.09 0.60 -0.00 -0.55 8.40 8.35 2gxfB1 ALA 15 HA -0.10 -0.04 0.31 -0.75 4.34 3.75 2gxfB1 ALA 15 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 2gxfB1 ILE 16 H -0.16 0.36 -0.77 -0.55 8.25 7.13 2gxfB1 ILE 16 HA -0.28 0.01 0.53 -0.75 4.18 3.69 2gxfB1 ILE 16 HB -0.20 0.17 0.06 -0.04 1.89 1.88 2gxfB1 ILE 16 HG12 -0.32 -0.08 -0.09 -0.04 1.49 0.95 2gxfB1 ILE 16 HG13 -0.20 0.30 -0.06 -0.04 1.21 1.20 2gxfB1 ILE 16 HG23 -0.21 -0.01 -0.10 -0.04 0.93 0.58 2gxfB1 ILE 16 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.63 2gxfB1 GLN 17 H -0.19 0.33 -0.01 -0.55 8.47 8.05 2gxfB1 GLN 17 HA -0.28 0.08 0.55 -0.75 4.36 3.96 2gxfB1 GLN 17 HB2 -0.09 0.06 0.21 -0.04 2.15 2.29 2gxfB1 GLN 17 HB3 -0.07 -0.05 0.09 -0.04 2.02 1.95 2gxfB1 GLN 17 HG2 -0.18 -0.12 0.11 -0.04 2.40 2.17 2gxfB1 GLN 17 HG3 -0.13 0.38 0.24 -0.04 2.39 2.84 2gxfB1 GLN 17 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 2gxfB1 GLN 17 HE22 -0.03 0.10 -0.14 -0.04 7.69 7.58 2gxfB1 ASN 18 H -0.15 0.58 -0.12 -0.55 8.53 8.29 2gxfB1 ASN 18 HA -0.08 0.09 0.48 -0.75 4.76 4.50 2gxfB1 ASN 18 HB2 -0.12 0.01 0.00 -0.04 2.88 2.73 2gxfB1 ASN 18 HB3 -0.09 -0.04 0.11 -0.04 2.79 2.72 2gxfB1 ASN 18 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 2gxfB1 ASN 18 HD22 -0.05 -0.03 -0.02 -0.04 7.74 7.60 2gxfB1 GLU 19 H -0.29 0.28 -1.17 -0.55 8.60 6.88 2gxfB1 GLU 19 HA -0.93 0.10 0.27 -0.75 4.29 2.98 2gxfB1 GLU 19 HB2 -0.13 0.05 -0.14 -0.04 2.09 1.83 2gxfB1 GLU 19 HB3 -0.13 -0.10 0.22 -0.04 1.99 1.94 2gxfB1 GLU 19 HG2 0.03 0.09 0.08 -0.04 2.34 2.50 2gxfB1 GLU 19 HG3 -0.06 0.15 -0.08 -0.04 2.34 2.32 2gxfB1 ASP 20 H -0.44 0.46 -0.39 -0.55 8.40 7.49 2gxfB1 ASP 20 HA -0.22 0.16 0.92 -0.75 4.63 4.74 2gxfB1 ASP 20 HB2 -0.09 -0.12 0.16 -0.04 2.71 2.62 2gxfB1 ASP 20 HB3 -0.13 0.16 0.00 -0.04 2.70 2.69 2gxfB1 PHE 21 H -0.72 0.34 -0.28 -0.55 8.34 7.13 2gxfB1 PHE 21 HA -0.05 0.06 0.31 -0.75 4.62 4.19 2gxfB1 PHE 21 HB2 0.03 0.01 -0.06 -0.04 3.15 3.09 2gxfB1 PHE 21 HB3 0.02 0.01 0.08 -0.04 3.06 3.13 2gxfB1 PHE 21 HD2 -0.06 -0.03 -0.04 -0.04 7.28 7.10 2gxfB1 PHE 21 HE2 0.02 0.05 -0.01 -0.04 7.38 7.40 2gxfB1 PHE 21 HZ 0.05 0.09 0.02 -0.04 7.32 7.43 2gxfB1 ASP 22 H 0.04 0.05 -0.64 -0.55 8.40 7.30 2gxfB1 ASP 22 HA 0.08 0.09 0.43 -0.75 4.63 4.47 2gxfB1 ASP 22 HB2 0.02 0.03 -0.02 -0.04 2.71 2.70 2gxfB1 ASP 22 HB3 0.05 -0.00 0.05 -0.04 2.70 2.75 2gxfB1 THR 23 H -0.01 0.42 -0.09 -0.55 8.28 8.06 2gxfB1 THR 23 HA -0.03 0.13 0.62 -0.75 4.39 4.35 2gxfB1 THR 23 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 2gxfB1 THR 23 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.16 2gxfB1 LEU 24 H 0.04 0.09 -0.30 -0.55 8.37 7.65 2gxfB1 LEU 24 HA 0.22 0.06 0.25 -0.75 4.35 4.12 2gxfB1 LEU 24 HB2 -0.02 0.00 -0.10 -0.04 1.64 1.49 2gxfB1 LEU 24 HB3 0.10 0.04 0.10 -0.04 1.64 1.84 2gxfB1 LEU 24 HG 0.18 -0.02 0.02 -0.04 1.64 1.78 2gxfB1 LEU 24 HD13 -0.04 0.02 0.00 -0.04 0.93 0.87 2gxfB1 LEU 24 HD23 -0.52 0.00 -0.09 -0.04 0.89 0.25 2gxfB1 ASN 26 HA -0.05 -0.08 0.28 -0.75 4.76 4.16 2gxfB1 ASN 26 HB2 -0.39 0.22 -0.04 -0.04 2.88 2.64 2gxfB1 ASN 26 HB3 -0.26 -0.09 0.04 -0.04 2.79 2.44 2gxfB1 ASN 26 HD21 -0.06 -0.03 0.07 -0.04 7.03 6.96 2gxfB1 ASN 26 HD22 -0.14 -0.01 0.07 -0.04 7.74 7.62 2gxfB1 TYR 27 H 0.06 0.54 0.78 -0.55 8.29 9.12 2gxfB1 TYR 27 HA 0.01 0.11 0.77 -0.75 4.56 4.69 2gxfB1 TYR 27 HB2 -0.18 0.19 0.15 -0.04 3.06 3.18 2gxfB1 TYR 27 HB3 -0.13 -0.13 0.13 -0.04 2.98 2.82 2gxfB1 TYR 27 HD2 -0.03 0.04 -0.01 -0.04 7.15 7.11 2gxfB1 TYR 27 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.63 2gxfB1 TYR 28 H 0.21 0.22 0.00 -0.55 8.29 8.17 2gxfB1 TYR 28 HA 0.10 0.05 0.90 -0.75 4.56 4.86 2gxfB1 TYR 28 HB2 0.09 0.03 -0.03 -0.04 3.06 3.12 2gxfB1 TYR 28 HB3 0.07 0.04 -0.01 -0.04 2.98 3.04 2gxfB1 TYR 28 HD2 0.09 0.06 -0.09 -0.04 7.15 7.16 2gxfB1 TYR 28 HE2 0.07 -0.02 -0.10 -0.04 6.85 6.75 2gxfB1 SER 29 H 0.21 0.49 0.28 -0.55 8.46 8.89 2gxfB1 SER 29 HA 0.09 0.14 0.54 -0.75 4.49 4.51 2gxfB1 SER 29 HB2 0.07 -0.03 0.11 -0.04 3.95 4.05 2gxfB1 SER 29 HB3 0.10 0.20 0.04 -0.04 3.93 4.22 2gxfB1 GLU 30 H 0.05 0.13 0.17 -0.55 8.60 8.40 2gxfB1 GLU 30 HA 0.04 0.15 0.54 -0.75 4.29 4.27 2gxfB1 GLU 30 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 2gxfB1 GLU 30 HB3 0.02 0.01 0.09 -0.04 1.99 2.07 2gxfB1 GLU 30 HG2 0.01 0.03 0.04 -0.04 2.34 2.39 2gxfB1 GLU 30 HG3 0.02 -0.06 0.09 -0.04 2.34 2.34 2gxfB1 ASP 31 H 0.03 0.07 -0.02 -0.55 8.40 7.93 2gxfB1 ASP 31 HA 0.01 0.16 0.83 -0.75 4.63 4.88 2gxfB1 ASP 31 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 2gxfB1 ASP 31 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2gxfB1 ALA 32 H 0.05 0.11 -0.61 -0.55 8.40 7.41 2gxfB1 ALA 32 HA 0.05 0.21 0.47 -0.75 4.34 4.32 2gxfB1 ALA 32 HB3 0.11 -0.02 -0.00 -0.04 1.41 1.46 2gxfB1 VAL 33 H 0.03 0.51 0.31 -0.55 8.24 8.54 2gxfB1 VAL 33 HA -0.03 0.35 1.04 -0.75 4.13 4.73 2gxfB1 VAL 33 HB -0.02 -0.00 -0.03 -0.04 2.12 2.03 2gxfB1 VAL 33 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 2gxfB1 VAL 33 HG23 0.01 -0.00 0.15 -0.04 0.95 1.07 2gxfB1 LEU 34 H -0.07 0.64 0.31 -0.55 8.37 8.70 2gxfB1 LEU 34 HA 0.01 0.20 1.04 -0.75 4.35 4.84 2gxfB1 LEU 34 HB2 -0.16 -0.02 -0.14 -0.04 1.64 1.29 2gxfB1 LEU 34 HB3 -0.19 -0.03 0.09 -0.04 1.64 1.46 2gxfB1 LEU 34 HG -0.26 0.00 -0.09 -0.04 1.64 1.25 2gxfB1 LEU 34 HD13 -0.40 -0.02 -0.29 -0.04 0.93 0.18 2gxfB1 LEU 34 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2gxfB1 VAL 35 H 0.03 0.66 0.31 -0.55 8.24 8.69 2gxfB1 VAL 35 HA -0.07 0.12 0.79 -0.75 4.13 4.21 2gxfB1 VAL 35 HB 0.06 -0.12 0.27 -0.04 2.12 2.29 2gxfB1 VAL 35 HG13 -0.24 0.02 -0.20 -0.04 0.97 0.50 2gxfB1 VAL 35 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.87 2gxfB1 VAL 36 H -0.10 0.23 0.10 -0.55 8.24 7.92 2gxfB1 VAL 36 HA -0.14 0.08 0.46 -0.75 4.13 3.77 2gxfB1 VAL 36 HB -0.08 0.05 0.01 -0.04 2.12 2.05 2gxfB1 VAL 36 HG13 -0.12 0.00 -0.09 -0.04 0.97 0.72 2gxfB1 VAL 36 HG23 -0.17 0.00 -0.04 -0.04 0.95 0.71 2gxfB1 LYS 37 H -0.11 0.29 0.00 -0.55 8.42 8.05 2gxfB1 LYS 37 HA -0.05 0.10 0.37 -0.75 4.32 3.99 2gxfB1 LYS 37 HB2 0.03 0.05 0.02 -0.04 1.87 1.93 2gxfB1 LYS 37 HB3 0.15 0.09 -0.10 -0.04 1.79 1.90 2gxfB1 LYS 37 HG2 0.00 -0.02 -0.18 -0.04 1.46 1.22 2gxfB1 LYS 37 HG3 -0.05 -0.13 -0.16 -0.04 1.46 1.08 2gxfB1 LYS 37 HD2 -0.05 0.01 -0.14 -0.04 1.69 1.47 2gxfB1 LYS 37 HD3 -0.06 0.26 -0.26 -0.04 1.68 1.59 2gxfB1 LYS 37 HE2 -0.05 0.00 -0.04 -0.04 2.99 2.86 2gxfB1 LYS 37 HE3 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2gxfB1 PRO 38 HA -0.26 -0.06 0.40 -0.51 4.44 4.00 2gxfB1 PRO 38 HB2 -0.09 0.02 0.05 -0.04 2.28 2.23 2gxfB1 PRO 38 HB3 -0.12 0.11 0.06 -0.04 2.02 2.04 2gxfB1 PRO 38 HG2 -0.03 0.07 0.03 -0.04 2.03 2.06 2gxfB1 PRO 38 HG3 -0.35 0.02 0.02 -0.04 2.03 1.68 2gxfB1 PRO 38 HD2 -0.04 0.13 0.13 -0.04 3.68 3.85 2gxfB1 PRO 38 HD3 -0.41 0.12 0.12 -0.04 3.65 3.43 2gxfB1 GLY 39 H -0.12 0.07 0.15 -0.55 8.43 7.99 2gxfB1 GLY 39 HA2 -0.07 0.00 0.27 -0.51 4.01 3.71 2gxfB1 GLY 39 HA3 -0.06 0.07 0.29 -0.51 4.01 3.80 2gxfB1 ILE 41 HA -0.08 -0.03 0.44 -0.75 4.18 3.76 2gxfB1 ILE 41 HB -0.05 -0.02 -0.05 -0.04 1.89 1.73 2gxfB1 ILE 41 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.36 2gxfB1 ILE 41 HG13 -0.05 -0.00 -0.39 -0.04 1.21 0.73 2gxfB1 ILE 41 HG23 -0.06 -0.02 0.05 -0.04 0.93 0.85 2gxfB1 ILE 41 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2gxfB1 ALA 42 H -0.09 0.57 0.33 -0.55 8.40 8.66 2gxfB1 ALA 42 HA -0.07 0.16 0.89 -0.75 4.34 4.57 2gxfB1 ALA 42 HB3 -0.13 -0.02 -0.13 -0.04 1.41 1.08 2gxfB1 ARG 43 H -0.05 0.19 0.16 -0.55 8.46 8.21 2gxfB1 ARG 43 HA -0.04 0.33 1.06 -0.75 4.34 4.93 2gxfB1 ARG 43 HB2 -0.02 -0.05 0.06 -0.04 1.90 1.85 2gxfB1 ARG 43 HB3 -0.02 0.07 0.05 -0.04 1.80 1.86 2gxfB1 ARG 43 HG2 -0.03 -0.00 -0.42 -0.04 1.67 1.17 2gxfB1 ARG 43 HG3 -0.03 0.03 -0.06 -0.04 1.67 1.57 2gxfB1 ARG 43 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.08 2gxfB1 ARG 43 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2gxfB1 GLY 44 H -0.02 0.65 0.04 -0.55 8.43 8.55 2gxfB1 GLY 44 HA2 -0.01 0.29 0.55 -0.51 4.01 4.33 2gxfB1 GLY 44 HA3 -0.02 0.05 0.75 -0.51 4.01 4.28 2gxfB1 LYS 45 H 0.01 0.37 0.26 -0.55 8.42 8.50 2gxfB1 LYS 45 HA -0.02 0.10 0.31 -0.75 4.32 3.95 2gxfB1 LYS 45 HB2 0.02 -0.07 0.17 -0.04 1.87 1.95 2gxfB1 LYS 45 HB3 0.03 0.04 -0.06 -0.04 1.79 1.76 2gxfB1 LYS 45 HG2 0.08 0.04 -0.07 -0.04 1.46 1.47 2gxfB1 LYS 45 HG3 0.05 -0.01 0.06 -0.04 1.46 1.52 2gxfB1 LYS 45 HD2 0.04 -0.08 -0.03 -0.04 1.69 1.58 2gxfB1 LYS 45 HD3 0.06 0.03 -0.06 -0.04 1.68 1.67 2gxfB1 LYS 45 HE2 0.12 0.11 -0.18 -0.04 2.99 2.99 2gxfB1 LYS 45 HE3 0.07 -0.15 -0.32 -0.04 2.99 2.54 2gxfB1 GLU 46 H -0.00 0.08 -0.16 -0.55 8.60 7.97 2gxfB1 GLU 46 HA 0.00 0.11 0.43 -0.75 4.29 4.07 2gxfB1 GLU 46 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 2gxfB1 GLU 46 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2gxfB1 GLU 46 HG2 -0.01 0.02 -0.20 -0.04 2.34 2.11 2gxfB1 GLU 46 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 2gxfB1 GLU 47 H -0.03 0.19 -0.10 -0.55 8.60 8.12 2gxfB1 GLU 47 HA -0.04 0.03 0.39 -0.75 4.29 3.91 2gxfB1 GLU 47 HB2 -0.05 0.33 0.03 -0.04 2.09 2.36 2gxfB1 GLU 47 HB3 -0.06 -0.06 0.01 -0.04 1.99 1.84 2gxfB1 GLU 47 HG2 -0.03 -0.03 0.09 -0.04 2.34 2.33 2gxfB1 GLU 47 HG3 -0.03 -0.03 0.14 -0.04 2.34 2.38 2gxfB1 ILE 48 H -0.07 0.53 -0.48 -0.55 8.25 7.68 2gxfB1 ILE 48 HA -0.18 0.00 0.32 -0.75 4.18 3.58 2gxfB1 ILE 48 HB -0.14 0.12 -0.07 -0.04 1.89 1.75 2gxfB1 ILE 48 HG12 -0.19 -0.06 -0.20 -0.04 1.49 1.00 2gxfB1 ILE 48 HG13 -0.12 0.22 -0.36 -0.04 1.21 0.90 2gxfB1 ILE 48 HG23 -0.33 -0.02 -0.21 -0.04 0.93 0.34 2gxfB1 ILE 48 HD13 -0.26 -0.02 -0.44 -0.04 0.88 0.12 2gxfB1 LYS 49 H -0.02 0.47 -0.23 -0.55 8.42 8.08 2gxfB1 LYS 49 HA 0.11 0.03 0.40 -0.75 4.32 4.10 2gxfB1 LYS 49 HB2 0.04 0.13 0.13 -0.04 1.87 2.14 2gxfB1 LYS 49 HB3 0.01 0.06 0.17 -0.04 1.79 1.98 2gxfB1 LYS 49 HG2 0.02 -0.04 -0.16 -0.04 1.46 1.23 2gxfB1 LYS 49 HG3 0.11 -0.02 -0.02 -0.04 1.46 1.49 2gxfB1 LYS 49 HD2 0.07 0.06 -0.06 -0.04 1.69 1.72 2gxfB1 LYS 49 HD3 0.05 -0.04 -0.05 -0.04 1.68 1.60 2gxfB1 LYS 49 HE2 0.10 -0.02 -0.10 -0.04 2.99 2.93 2gxfB1 LYS 49 HE3 0.16 -0.06 -0.32 -0.04 2.99 2.74 2gxfB1 LYS 50 H -0.04 0.52 -0.11 -0.55 8.42 8.24 2gxfB1 LYS 50 HA -0.08 -0.00 0.36 -0.75 4.32 3.85 2gxfB1 LYS 50 HB2 -0.05 0.15 0.15 -0.04 1.87 2.08 2gxfB1 LYS 50 HB3 -0.04 -0.03 -0.01 -0.04 1.79 1.66 2gxfB1 LYS 50 HG2 -0.03 -0.03 0.02 -0.04 1.46 1.38 2gxfB1 LYS 50 HG3 -0.03 0.07 0.04 -0.04 1.46 1.50 2gxfB1 LYS 50 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 2gxfB1 LYS 50 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 2gxfB1 LYS 50 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2gxfB1 LYS 50 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gxfB1 ALA 51 H -0.11 0.50 -0.22 -0.55 8.40 8.02 2gxfB1 ALA 51 HA -0.11 -0.01 0.37 -0.75 4.34 3.83 2gxfB1 ALA 51 HB3 -0.26 0.04 0.07 -0.04 1.41 1.22 2gxfB1 PHE 52 H -0.13 0.50 -0.22 -0.55 8.34 7.94 2gxfB1 PHE 52 HA -0.09 0.03 0.31 -0.75 4.62 4.12 2gxfB1 PHE 52 HB2 -0.30 0.12 0.14 -0.04 3.15 3.07 2gxfB1 PHE 52 HB3 -0.27 -0.03 -0.07 -0.04 3.06 2.65 2gxfB1 PHE 52 HD2 0.02 0.07 -0.05 -0.04 7.28 7.28 2gxfB1 PHE 52 HE2 -0.03 -0.02 -0.09 -0.04 7.38 7.20 2gxfB1 PHE 52 HZ 0.18 -0.05 -0.08 -0.04 7.32 7.33 2gxfB1 ILE 53 H -0.35 0.48 -0.14 -0.55 8.25 7.69 2gxfB1 ILE 53 HA -0.61 0.02 0.42 -0.75 4.18 3.26 2gxfB1 ILE 53 HB -0.17 0.09 0.17 -0.04 1.89 1.93 2gxfB1 ILE 53 HG12 -0.51 -0.05 0.03 -0.04 1.49 0.92 2gxfB1 ILE 53 HG13 -0.58 0.25 0.07 -0.04 1.21 0.91 2gxfB1 ILE 53 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 2gxfB1 ILE 53 HD13 -0.03 -0.04 -0.08 -0.04 0.88 0.70 2gxfB1 THR 54 H -0.08 0.67 -0.14 -0.55 8.28 8.18 2gxfB1 THR 54 HA -0.00 -0.00 0.45 -0.75 4.39 4.08 2gxfB1 THR 54 HB 0.02 0.10 0.20 -0.04 4.32 4.60 2gxfB1 THR 54 HG23 0.12 -0.03 -0.06 -0.04 1.22 1.21 2gxfB1 ILE 55 H 0.05 0.69 0.05 -0.55 8.25 8.49 2gxfB1 ILE 55 HA 0.35 -0.07 0.50 -0.75 4.18 4.21 2gxfB1 ILE 55 HB 0.29 -0.07 0.16 -0.04 1.89 2.22 2gxfB1 ILE 55 HG12 -0.05 0.35 0.04 -0.04 1.49 1.79 2gxfB1 ILE 55 HG13 0.14 0.10 -0.21 -0.04 1.21 1.19 2gxfB1 ILE 55 HG23 0.12 0.01 0.03 -0.04 0.93 1.05 2gxfB1 ILE 55 HD13 -0.32 -0.03 -0.06 -0.04 0.88 0.43 2gxfB1 ALA 56 H 0.11 0.32 -1.15 -0.55 8.40 7.15 2gxfB1 ALA 56 HA 0.34 0.05 0.43 -0.75 4.34 4.41 2gxfB1 ALA 56 HB3 0.22 -0.02 0.17 -0.04 1.41 1.74 2gxfB1 ASN 57 H 0.11 0.16 -0.06 -0.55 8.53 8.20 2gxfB1 ASN 57 HA 0.15 0.20 0.68 -0.75 4.76 5.03 2gxfB1 ASN 57 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 2gxfB1 ASN 57 HB3 0.05 -0.01 0.03 -0.04 2.79 2.82 2gxfB1 ASN 57 HD21 -0.15 -0.01 0.11 -0.04 7.03 6.95 2gxfB1 ASN 57 HD22 -0.01 -0.01 0.11 -0.04 7.74 7.79 2gxfB1 TYR 58 H 0.18 0.06 -0.05 -0.55 8.29 7.93 2gxfB1 TYR 58 HA 0.05 0.01 0.37 -0.75 4.56 4.24 2gxfB1 TYR 58 HB2 0.20 -0.05 0.13 -0.04 3.06 3.30 2gxfB1 TYR 58 HB3 0.16 0.02 -0.08 -0.04 2.98 3.04 2gxfB1 TYR 58 HD2 0.05 0.01 -0.02 -0.04 7.15 7.14 2gxfB1 TYR 58 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.78 2gxfB1 PHE 59 H 0.45 0.32 -0.28 -0.55 8.34 8.27 2gxfB1 PHE 59 HA 0.01 0.06 0.69 -0.75 4.62 4.62 2gxfB1 PHE 59 HB2 -0.04 0.19 0.09 -0.04 3.15 3.35 2gxfB1 PHE 59 HB3 -0.29 -0.03 -0.12 -0.04 3.06 2.57 2gxfB1 PHE 59 HD2 -0.00 -0.05 -0.07 -0.04 7.28 7.11 2gxfB1 PHE 59 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 2gxfB1 PHE 59 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 2gxfB1 ASN 60 H -0.01 0.13 0.07 -0.55 8.53 8.18 2gxfB1 ASN 60 HA 0.14 0.13 0.67 -0.75 4.76 4.94 2gxfB1 ASN 60 HB2 0.07 0.01 0.09 -0.04 2.88 3.02 2gxfB1 ASN 60 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2gxfB1 ASN 60 HD21 0.27 -0.07 -0.05 -0.04 7.03 7.13 2gxfB1 ASN 60 HD22 0.26 0.01 0.01 -0.04 7.74 7.98 2gxfB1 HIS 61 H 0.13 0.31 0.06 -0.55 8.41 8.37 2gxfB1 HIS 61 HA 0.02 0.09 0.33 -0.75 4.63 4.32 2gxfB1 HIS 61 HB2 -0.41 0.06 0.13 -0.04 3.26 3.01 2gxfB1 HIS 61 HB3 -0.17 -0.19 0.18 -0.04 3.20 2.98 2gxfB1 HIS 61 HD2 0.03 -0.04 -0.03 -0.04 6.97 6.88 2gxfB1 HIS 61 HE1 0.18 0.12 0.06 -0.04 7.75 8.06 2gxfB1 HIS 62 H -0.08 0.17 0.07 -0.55 8.41 8.01 2gxfB1 HIS 62 HA 0.07 -0.00 0.38 -0.75 4.63 4.32 2gxfB1 HIS 62 HB2 0.06 0.27 0.17 -0.04 3.26 3.73 2gxfB1 HIS 62 HB3 0.05 -0.06 0.09 -0.04 3.20 3.24 2gxfB1 HIS 62 HD2 0.04 -0.03 0.03 -0.04 6.97 6.96 2gxfB1 HIS 62 HE1 0.08 0.04 -0.02 -0.04 7.75 7.81 2gxfB1 ILE 63 H 0.11 0.30 -1.63 -0.55 8.25 6.48 2gxfB1 ILE 63 HA 0.07 0.07 0.39 -0.75 4.18 3.96 2gxfB1 ILE 63 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 2gxfB1 ILE 63 HG12 0.07 -0.11 0.01 -0.04 1.49 1.42 2gxfB1 ILE 63 HG13 0.10 0.45 0.10 -0.04 1.21 1.82 2gxfB1 ILE 63 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 2gxfB1 ILE 63 HD13 0.03 -0.04 0.10 -0.04 0.88 0.93 2gxfB1 VAL 64 H 0.07 0.60 -0.55 -0.55 8.24 7.81 2gxfB1 VAL 64 HA 0.05 -0.01 0.26 -0.75 4.13 3.68 2gxfB1 VAL 64 HB 0.04 -0.07 0.06 -0.04 2.12 2.12 2gxfB1 VAL 64 HG13 0.04 0.03 0.11 -0.04 0.97 1.11 2gxfB1 VAL 64 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 2gxfB1 PRO 65 HA 0.02 0.12 0.50 -0.51 4.44 4.58 2gxfB1 PRO 65 HB2 0.03 -0.02 -0.07 -0.04 2.28 2.17 2gxfB1 PRO 65 HB3 0.03 0.04 0.09 -0.04 2.02 2.13 2gxfB1 PRO 65 HG2 0.04 -0.07 -0.04 -0.04 2.03 1.92 2gxfB1 PRO 65 HG3 0.05 -0.01 0.00 -0.04 2.03 2.03 2gxfB1 PRO 65 HD2 0.05 -0.08 0.15 -0.04 3.68 3.76 2gxfB1 PRO 65 HD3 0.05 0.27 0.16 -0.04 3.65 4.09 2gxfB1 THR 66 H 0.02 0.65 0.26 -0.55 8.28 8.66 2gxfB1 THR 66 HA 0.01 0.13 0.71 -0.75 4.39 4.48 2gxfB1 THR 66 HB 0.01 -0.16 0.09 -0.04 4.32 4.22 2gxfB1 THR 66 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 2gxfB1 GLN 67 H 0.01 0.12 0.19 -0.55 8.47 8.25 2gxfB1 GLN 67 HA 0.02 0.05 0.46 -0.75 4.36 4.13 2gxfB1 GLN 67 HB2 0.01 -0.00 0.14 -0.04 2.15 2.25 2gxfB1 GLN 67 HB3 0.00 -0.06 0.15 -0.04 2.02 2.07 2gxfB1 GLN 67 HG2 -0.01 -0.08 0.01 -0.04 2.40 2.28 2gxfB1 GLN 67 HG3 0.00 0.18 -0.13 -0.04 2.39 2.40 2gxfB1 GLN 67 HE21 0.04 -0.11 -0.01 -0.04 6.97 6.85 2gxfB1 GLN 67 HE22 0.01 0.35 0.16 -0.04 7.69 8.18 2gxfB1 GLY 68 H 0.01 0.50 0.36 -0.55 8.43 8.75 2gxfB1 GLY 68 HA2 0.00 0.13 0.85 -0.51 4.01 4.48 2gxfB1 GLY 68 HA3 0.00 -0.08 0.32 -0.51 4.01 3.74 2gxfB1 LYS 69 H -0.00 0.06 0.08 -0.55 8.42 8.00 2gxfB1 LYS 69 HA -0.01 0.09 0.27 -0.75 4.32 3.92 2gxfB1 LYS 69 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.92 2gxfB1 LYS 69 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 2gxfB1 LYS 69 HG2 -0.01 0.05 0.08 -0.04 1.46 1.55 2gxfB1 LYS 69 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.46 2gxfB1 LYS 69 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 2gxfB1 LYS 69 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2gxfB1 LYS 69 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2gxfB1 LYS 69 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2gxfB1 ILE 71 HA -0.02 -0.09 0.32 -0.75 4.18 3.64 2gxfB1 ILE 71 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 2gxfB1 ILE 71 HG12 -0.01 -0.02 0.08 -0.04 1.49 1.49 2gxfB1 ILE 71 HG13 -0.01 0.01 0.02 -0.04 1.21 1.19 2gxfB1 ILE 71 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 2gxfB1 ILE 71 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2gxfB1 LEU 72 H -0.03 0.15 0.16 -0.55 8.37 8.11 2gxfB1 LEU 72 HA -0.03 0.29 1.12 -0.75 4.35 4.97 2gxfB1 LEU 72 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 2gxfB1 LEU 72 HB3 -0.09 -0.05 -0.09 -0.04 1.64 1.36 2gxfB1 LEU 72 HG -0.11 0.01 -0.09 -0.04 1.64 1.41 2gxfB1 LEU 72 HD13 -0.06 0.04 -0.27 -0.04 0.93 0.60 2gxfB1 LEU 72 HD23 -0.20 -0.02 -0.06 -0.04 0.89 0.57 2gxfB1 LEU 73 H -0.02 0.79 0.23 -0.55 8.37 8.83 2gxfB1 LEU 73 HA -0.01 0.16 0.96 -0.75 4.35 4.70 2gxfB1 LEU 73 HB2 0.00 -0.03 0.28 -0.04 1.64 1.86 2gxfB1 LEU 73 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 2gxfB1 LEU 73 HG -0.01 0.01 -0.23 -0.04 1.64 1.37 2gxfB1 LEU 73 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2gxfB1 LEU 73 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 2gxfB1 GLU 74 H -0.02 0.23 0.06 -0.55 8.60 8.32 2gxfB1 GLU 74 HA -0.01 0.13 0.89 -0.75 4.29 4.55 2gxfB1 GLU 74 HB2 -0.10 -0.01 -0.01 -0.04 2.09 1.93 2gxfB1 GLU 74 HB3 -0.01 0.00 0.13 -0.04 1.99 2.07 2gxfB1 GLU 74 HG2 0.08 -0.17 -0.17 -0.04 2.34 2.04 2gxfB1 GLU 74 HG3 0.10 0.17 -0.05 -0.04 2.34 2.52 2gxfB1 ALA 75 H 0.10 0.70 0.13 -0.55 8.40 8.78 2gxfB1 ALA 75 HA 0.06 0.18 0.88 -0.75 4.34 4.70 2gxfB1 ALA 75 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 2gxfB1 GLY 76 H 0.11 0.17 -0.15 -0.55 8.43 8.00 2gxfB1 GLY 76 HA2 0.12 0.04 0.33 -0.51 4.01 3.98 2gxfB1 GLY 76 HA3 0.09 0.01 0.45 -0.51 4.01 4.05 2gxfB1 ASP 77 H 0.09 0.17 0.33 -0.55 8.40 8.44 2gxfB1 ASP 77 HA 0.02 0.08 0.46 -0.75 4.63 4.43 2gxfB1 ASP 77 HB2 0.04 -0.02 0.19 -0.04 2.71 2.87 2gxfB1 ASP 77 HB3 0.07 -0.01 0.16 -0.04 2.70 2.88 2gxfB1 THR 78 H 0.18 0.19 -0.07 -0.55 8.28 8.03 2gxfB1 THR 78 HA 0.49 0.26 1.05 -0.75 4.39 5.44 2gxfB1 THR 78 HB 0.19 0.04 0.09 -0.04 4.32 4.60 2gxfB1 THR 78 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.23 2gxfB1 VAL 79 H 0.24 0.47 0.29 -0.55 8.24 8.70 2gxfB1 VAL 79 HA 0.02 0.15 0.88 -0.75 4.13 4.43 2gxfB1 VAL 79 HB -0.30 -0.04 0.02 -0.04 2.12 1.76 2gxfB1 VAL 79 HG13 -0.18 -0.02 -0.41 -0.04 0.97 0.31 2gxfB1 VAL 79 HG23 -0.52 -0.01 -0.26 -0.04 0.95 0.12 2gxfB1 LEU 80 H 0.02 0.74 0.31 -0.55 8.37 8.89 2gxfB1 LEU 80 HA 0.07 0.22 1.05 -0.75 4.35 4.94 2gxfB1 LEU 80 HB2 0.03 -0.04 0.08 -0.04 1.64 1.68 2gxfB1 LEU 80 HB3 0.02 -0.00 0.24 -0.04 1.64 1.86 2gxfB1 LEU 80 HG 0.01 -0.00 -0.31 -0.04 1.64 1.29 2gxfB1 LEU 80 HD13 0.01 0.04 -0.03 -0.04 0.93 0.91 2gxfB1 LEU 80 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2gxfB1 VAL 81 H 0.12 0.83 0.43 -0.55 8.24 9.07 2gxfB1 VAL 81 HA 0.03 0.27 1.10 -0.75 4.13 4.77 2gxfB1 VAL 81 HB 0.35 -0.12 0.15 -0.04 2.12 2.46 2gxfB1 VAL 81 HG13 0.14 0.01 -0.22 -0.04 0.97 0.86 2gxfB1 VAL 81 HG23 0.12 -0.00 -0.16 -0.04 0.95 0.87 2gxfB1 LEU 82 H -0.00 0.89 0.33 -0.55 8.37 9.04 2gxfB1 LEU 82 HA -0.07 0.31 1.12 -0.75 4.35 4.95 2gxfB1 LEU 82 HB2 -0.02 0.06 0.29 -0.04 1.64 1.92 2gxfB1 LEU 82 HB3 -0.03 -0.04 0.07 -0.04 1.64 1.59 2gxfB1 LEU 82 HG -0.01 0.04 -0.12 -0.04 1.64 1.51 2gxfB1 LEU 82 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2gxfB1 LEU 82 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2gxfB1 SER 83 H -0.10 0.20 0.00 -0.55 8.46 8.02 2gxfB1 SER 83 HA 0.02 0.24 0.81 -0.75 4.49 4.80 2gxfB1 SER 83 HB2 0.16 -0.05 -0.06 -0.04 3.95 3.96 2gxfB1 SER 83 HB3 0.13 -0.08 0.05 -0.04 3.93 3.99 2gxfB1 GLN 84 H 0.00 0.77 0.21 -0.55 8.47 8.91 2gxfB1 GLN 84 HA -0.01 0.15 0.80 -0.75 4.36 4.54 2gxfB1 GLN 84 HB2 -0.01 -0.02 -0.02 -0.04 2.15 2.06 2gxfB1 GLN 84 HB3 -0.00 0.11 0.07 -0.04 2.02 2.16 2gxfB1 GLN 84 HG2 -0.00 0.05 -0.50 -0.04 2.40 1.90 2gxfB1 GLN 84 HG3 -0.01 -0.02 -0.14 -0.04 2.39 2.19 2gxfB1 GLN 84 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2gxfB1 GLN 84 HE22 -0.01 0.04 -0.07 -0.04 7.69 7.62 2gxfB1 THR 85 H -0.00 0.37 0.19 -0.55 8.28 8.29 2gxfB1 THR 85 HA 0.02 0.18 0.90 -0.75 4.39 4.74 2gxfB1 THR 85 HB 0.01 -0.02 0.15 -0.04 4.32 4.41 2gxfB1 THR 85 HG23 0.03 0.02 -0.23 -0.04 1.22 1.00 2gxfB1 LEU 86 H 0.01 0.92 0.24 -0.55 8.37 9.00 2gxfB1 LEU 86 HA 0.00 0.07 0.85 -0.75 4.35 4.52 2gxfB1 LEU 86 HB2 0.01 0.10 0.09 -0.04 1.64 1.80 2gxfB1 LEU 86 HB3 0.00 -0.13 -0.16 -0.04 1.64 1.32 2gxfB1 LEU 86 HG 0.00 -0.01 -0.17 -0.04 1.64 1.41 2gxfB1 LEU 86 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2gxfB1 LEU 86 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.71 2gxfB1 LEU 87 H 0.00 0.14 1.45 -0.55 8.37 9.42 2gxfB1 LEU 87 HA 0.01 0.18 0.62 -0.75 4.35 4.41 2gxfB1 LEU 87 HB2 0.00 0.08 -0.06 -0.04 1.64 1.62 2gxfB1 LEU 87 HB3 0.00 -0.06 -0.33 -0.04 1.64 1.21 2gxfB1 LEU 87 HG 0.01 -0.01 -0.27 -0.04 1.64 1.33 2gxfB1 LEU 87 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 2gxfB1 LEU 87 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.78 2gxfB1 ASP 88 H 0.00 0.00 0.45 -0.55 8.40 8.31 2gxfB1 ASP 88 HA 0.01 0.32 0.77 -0.75 4.63 4.98 2gxfB1 ASP 88 HB2 0.00 -0.01 0.14 -0.04 2.71 2.80 2gxfB1 ASP 88 HB3 0.00 0.02 0.07 -0.04 2.70 2.76 2gxfB1 GLU 99 HA -0.00 0.06 0.45 -0.75 4.29 4.04 2gxfB1 GLU 99 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.94 2gxfB1 GLU 99 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 2gxfB1 GLU 99 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.31 2gxfB1 GLU 99 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 2gxfB1 ARG 100 H -0.01 0.39 0.23 -0.55 8.46 8.52 2gxfB1 ARG 100 HA -0.03 0.12 0.86 -0.75 4.34 4.54 2gxfB1 ARG 100 HB2 -0.03 0.05 -0.12 -0.04 1.90 1.75 2gxfB1 ARG 100 HB3 -0.02 -0.05 0.16 -0.04 1.80 1.85 2gxfB1 ARG 100 HG2 -0.07 -0.00 -0.07 -0.04 1.67 1.49 2gxfB1 ARG 100 HG3 -0.08 0.01 -0.06 -0.04 1.67 1.50 2gxfB1 ARG 100 HD2 -0.26 0.01 -0.03 -0.04 3.22 2.90 2gxfB1 ARG 100 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.05 2gxfB1 ARG 101 H -0.03 0.17 0.06 -0.55 8.46 8.11 2gxfB1 ARG 101 HA -0.04 0.25 0.80 -0.75 4.34 4.59 2gxfB1 ARG 101 HB2 -0.02 -0.06 0.14 -0.04 1.90 1.92 2gxfB1 ARG 101 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.71 2gxfB1 ARG 101 HG2 -0.02 0.01 -0.11 -0.04 1.67 1.51 2gxfB1 ARG 101 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.50 2gxfB1 ARG 101 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2gxfB1 ARG 101 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.13 2gxfB1 ALA 102 H -0.11 0.73 0.31 -0.55 8.40 8.78 2gxfB1 ALA 102 HA -0.14 0.07 0.57 -0.75 4.34 4.08 2gxfB1 ALA 102 HB3 -0.36 0.05 -0.00 -0.04 1.41 1.06 2gxfB1 THR 103 H -0.29 0.44 0.25 -0.55 8.28 8.13 2gxfB1 THR 103 HA -0.20 0.46 1.13 -0.75 4.39 5.02 2gxfB1 THR 103 HB -0.05 0.02 0.02 -0.04 4.32 4.26 2gxfB1 THR 103 HG23 -0.06 -0.01 -0.15 -0.04 1.22 0.97 2gxfB1 TYR 104 H -0.07 0.59 0.38 -0.55 8.29 8.63 2gxfB1 TYR 104 HA -0.04 0.23 1.12 -0.75 4.56 5.11 2gxfB1 TYR 104 HB2 0.19 -0.03 0.05 -0.04 3.06 3.23 2gxfB1 TYR 104 HB3 -0.20 0.01 0.09 -0.04 2.98 2.83 2gxfB1 TYR 104 HD2 0.08 -0.05 -0.04 -0.04 7.15 7.10 2gxfB1 TYR 104 HE2 0.06 -0.00 -0.15 -0.04 6.85 6.71 2gxfB1 VAL 105 H -0.08 0.51 0.40 -0.55 8.24 8.51 2gxfB1 VAL 105 HA 0.09 0.39 1.20 -0.75 4.13 5.06 2gxfB1 VAL 105 HB 0.01 -0.17 0.23 -0.04 2.12 2.15 2gxfB1 VAL 105 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 2gxfB1 VAL 105 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2gxfB1 PHE 106 H 0.30 0.53 0.34 -0.55 8.34 8.96 2gxfB1 PHE 106 HA 0.19 0.23 1.19 -0.75 4.62 5.47 2gxfB1 PHE 106 HB2 0.04 -0.05 0.01 -0.04 3.15 3.10 2gxfB1 PHE 106 HB3 0.43 0.03 -0.11 -0.04 3.06 3.37 2gxfB1 PHE 106 HD2 0.07 0.05 -0.51 -0.04 7.28 6.85 2gxfB1 PHE 106 HE2 -0.03 0.04 -0.15 -0.04 7.38 7.20 2gxfB1 PHE 106 HZ -0.23 0.02 -0.12 -0.04 7.32 6.95 2gxfB1 LYS 107 H 0.40 0.61 0.26 -0.55 8.42 9.13 2gxfB1 LYS 107 HA 0.39 0.24 0.94 -0.75 4.32 5.15 2gxfB1 LYS 107 HB2 0.15 -0.04 -0.15 -0.04 1.87 1.79 2gxfB1 LYS 107 HB3 0.11 -0.05 0.02 -0.04 1.79 1.83 2gxfB1 LYS 107 HG2 0.01 -0.06 -0.20 -0.04 1.46 1.17 2gxfB1 LYS 107 HG3 0.02 0.21 -0.08 -0.04 1.46 1.56 2gxfB1 LYS 107 HD2 0.05 -0.00 -0.12 -0.04 1.69 1.58 2gxfB1 LYS 107 HD3 0.09 -0.03 -0.11 -0.04 1.68 1.59 2gxfB1 LYS 107 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 2gxfB1 LYS 107 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 2gxfB1 LYS 108 H -0.72 0.55 0.20 -0.55 8.42 7.89 2gxfB1 LYS 108 HA -0.79 0.06 0.42 -0.75 4.32 3.26 2gxfB1 LYS 108 HB2 -3.66 -0.05 -0.04 -0.04 1.87 -1.92 2gxfB1 LYS 108 HB3 -1.22 0.10 0.17 -0.04 1.79 0.81 2gxfB1 LYS 108 HG2 -0.48 0.19 -0.32 -0.04 1.46 0.81 2gxfB1 LYS 108 HG3 -0.76 -0.09 -0.34 -0.04 1.46 0.23 2gxfB1 LYS 108 HD2 -0.34 -0.00 -0.04 -0.04 1.69 1.27 2gxfB1 LYS 108 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.34 2gxfB1 LYS 108 HE2 -0.24 0.09 -0.04 -0.04 2.99 2.76 2gxfB1 LYS 108 HE3 -0.42 -0.02 -0.06 -0.04 2.99 2.46 2gxfB1 ASN 109 H -0.22 0.40 0.17 -0.55 8.53 8.34 2gxfB1 ASN 109 HA -0.11 0.13 0.45 -0.75 4.76 4.47 2gxfB1 ASN 109 HB2 -0.06 -0.13 0.21 -0.04 2.88 2.86 2gxfB1 ASN 109 HB3 -0.05 0.10 0.13 -0.04 2.79 2.92 2gxfB1 ASN 109 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 2gxfB1 ASN 109 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 2gxfB1 ALA 110 H -0.07 0.13 0.16 -0.55 8.40 8.08 2gxfB1 ALA 110 HA -0.08 0.14 0.40 -0.75 4.34 4.06 2gxfB1 ALA 110 HB3 -0.04 0.01 0.11 -0.04 1.41 1.45 2gxfB1 GLN 111 H -0.06 0.04 -0.12 -0.55 8.47 7.78 2gxfB1 GLN 111 HA -0.04 0.10 0.33 -0.75 4.36 3.99 2gxfB1 GLN 111 HB2 -0.05 -0.06 0.02 -0.04 2.15 2.02 2gxfB1 GLN 111 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2gxfB1 GLN 111 HG2 -0.03 0.05 0.03 -0.04 2.40 2.41 2gxfB1 GLN 111 HG3 -0.03 0.04 0.04 -0.04 2.39 2.40 2gxfB1 GLN 111 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 2gxfB1 GLN 111 HE22 -0.03 0.07 0.03 -0.04 7.69 7.73 2gxfB1 GLY 112 H -0.14 0.34 -0.85 -0.55 8.43 7.23 2gxfB1 GLY 112 HA2 -0.20 0.08 0.18 -0.51 4.01 3.56 2gxfB1 GLY 112 HA3 -0.09 0.13 0.53 -0.51 4.01 4.07 2gxfB1 GLU 113 H -0.11 -0.03 -0.31 -0.55 8.60 7.60 2gxfB1 GLU 113 HA -0.00 0.17 0.80 -0.75 4.29 4.50 2gxfB1 GLU 113 HB2 0.04 0.12 -0.11 -0.04 2.09 2.10 2gxfB1 GLU 113 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 2gxfB1 GLU 113 HG2 -0.04 -0.10 -0.09 -0.04 2.34 2.07 2gxfB1 GLU 113 HG3 -0.04 -0.09 0.05 -0.04 2.34 2.22 2gxfB1 TRP 114 H 0.25 0.15 0.08 -0.55 7.97 7.90 2gxfB1 TRP 114 HA 0.08 0.07 0.40 -0.75 4.62 4.41 2gxfB1 TRP 114 HB2 -0.08 -0.02 0.07 -0.04 3.23 3.15 2gxfB1 TRP 114 HB3 0.01 0.01 -0.16 -0.04 3.23 3.05 2gxfB1 TRP 114 HD1 -0.03 -0.00 -0.00 -0.04 7.22 7.14 2gxfB1 TRP 114 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 2gxfB1 TRP 114 HE3 0.16 -0.07 -0.59 -0.04 7.59 7.05 2gxfB1 TRP 114 HZ2 0.02 0.00 -0.07 -0.04 7.44 7.35 2gxfB1 TRP 114 HZ3 0.09 0.07 -0.09 -0.04 7.13 7.16 2gxfB1 TRP 114 HH2 0.04 0.24 -0.32 -0.04 7.19 7.11 2gxfB1 LEU 115 H 0.25 0.52 0.31 -0.55 8.37 8.91 2gxfB1 LEU 115 HA 0.28 0.33 0.84 -0.75 4.35 5.04 2gxfB1 LEU 115 HB2 0.13 -0.09 0.02 -0.04 1.64 1.66 2gxfB1 LEU 115 HB3 0.13 0.03 -0.22 -0.04 1.64 1.54 2gxfB1 LEU 115 HG 0.07 0.06 -0.09 -0.04 1.64 1.63 2gxfB1 LEU 115 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2gxfB1 LEU 115 HD23 0.08 0.04 -0.18 -0.04 0.89 0.79 2gxfB1 CYS 116 H 0.11 0.75 0.41 -0.55 8.50 9.22 2gxfB1 CYS 116 HA -0.54 0.12 0.85 -0.75 4.58 4.26 2gxfB1 CYS 116 HB2 -0.27 0.07 0.05 -0.04 2.97 2.78 2gxfB1 CYS 116 HB3 -0.26 -0.02 0.12 -0.04 2.97 2.76 2gxfB1 VAL 117 H -0.13 0.69 0.45 -0.55 8.24 8.70 2gxfB1 VAL 117 HA 0.07 0.06 0.98 -0.75 4.13 4.48 2gxfB1 VAL 117 HB 0.04 0.04 -0.05 -0.04 2.12 2.11 2gxfB1 VAL 117 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 2gxfB1 VAL 117 HG23 0.08 0.05 -0.18 -0.04 0.95 0.86 2gxfB1 ILE 118 H -0.05 0.31 0.32 -0.55 8.25 8.28 2gxfB1 ILE 118 HA 0.04 0.25 0.98 -0.75 4.18 4.70 2gxfB1 ILE 118 HB 0.02 -0.06 0.19 -0.04 1.89 1.99 2gxfB1 ILE 118 HG12 0.02 0.13 -0.10 -0.04 1.49 1.50 2gxfB1 ILE 118 HG13 0.03 -0.16 -0.42 -0.04 1.21 0.61 2gxfB1 ILE 118 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2gxfB1 ILE 118 HD13 0.02 0.00 -0.06 -0.04 0.88 0.81 2gxfB1 ASP 119 H 0.09 0.75 0.27 -0.55 8.40 8.96 2gxfB1 ASP 119 HA 0.28 0.10 0.91 -0.75 4.63 5.17 2gxfB1 ASP 119 HB2 0.29 -0.02 -0.02 -0.04 2.71 2.92 2gxfB1 ASP 119 HB3 0.19 0.01 0.28 -0.04 2.70 3.14 2gxfB1 ASN 120 H 0.18 0.47 0.10 -0.55 8.53 8.73 2gxfB1 ASN 120 HA 0.14 0.17 1.01 -0.75 4.76 5.32 2gxfB1 ASN 120 HB2 0.04 0.03 -0.01 -0.04 2.88 2.90 2gxfB1 ASN 120 HB3 0.02 0.21 0.28 -0.04 2.79 3.26 2gxfB1 ASN 120 HD21 0.03 0.44 0.11 -0.04 7.03 7.57 2gxfB1 ASN 120 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 2gxfB1 SER 121 H 0.24 0.34 -0.02 -0.55 8.46 8.48 2gxfB1 SER 121 HA 0.02 0.02 0.34 -0.75 4.49 4.12 2gxfB1 SER 121 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2gxfB1 SER 121 HB3 0.23 -0.01 0.04 -0.04 3.93 4.15 2gxfB1 TYR 122 H 0.30 -0.06 -0.79 -0.55 8.29 7.18 2gxfB1 TYR 122 HA -0.00 0.24 0.71 -0.75 4.56 4.75 2gxfB1 TYR 122 HB2 -0.01 -0.02 -0.06 -0.04 3.06 2.93 2gxfB1 TYR 122 HB3 -0.00 -0.03 -0.09 -0.04 2.98 2.81 2gxfB1 TYR 122 HD2 0.01 -0.09 -0.14 -0.04 7.15 6.89 2gxfB1 TYR 122 HE2 0.02 0.12 -0.16 -0.04 6.85 6.78 2gxfB1 GLY 123 H 0.04 0.25 0.12 -0.55 8.43 8.29 2gxfB1 GLY 123 HA2 -0.03 0.02 0.37 -0.51 4.01 3.87 2gxfB1 GLY 123 HA3 -0.02 0.31 0.53 -0.51 4.01 4.33 2gxfB1 THR 124 H -0.01 0.23 0.19 -0.55 8.28 8.15 2gxfB1 THR 124 HA 0.00 0.08 0.47 -0.75 4.39 4.19 2gxfB1 THR 124 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 2gxfB1 THR 124 HG23 -0.01 0.01 0.03 -0.04 1.22 1.21 2gxfB1 ASP 125 H 0.04 0.42 -0.29 -0.55 8.40 8.01 2gxfB1 ASP 125 HA 0.03 -0.03 0.40 -0.75 4.63 4.27 2gxfB1 ASP 125 HB2 0.11 0.24 0.06 -0.04 2.71 3.08 2gxfB1 ASP 125 HB3 0.08 -0.03 0.05 -0.04 2.70 2.76 2gxfB1 LEU 126 H 0.05 0.31 -0.62 -0.55 8.37 7.56 2gxfB1 LEU 126 HA -0.02 0.04 0.25 -0.75 4.35 3.86 2gxfB1 LEU 126 HB2 0.01 0.20 0.03 -0.04 1.64 1.84 2gxfB1 LEU 126 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.46 2gxfB1 LEU 126 HG -0.09 -0.00 0.00 -0.04 1.64 1.51 2gxfB1 LEU 126 HD13 -0.26 -0.01 -0.06 -0.04 0.93 0.56 2gxfB1 LEU 126 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 2gxfB1 ILE 127 H 0.00 0.28 -0.44 -0.55 8.25 7.54 2gxfB1 ILE 127 HA -0.01 0.00 0.42 -0.75 4.18 3.83 2gxfB1 ILE 127 HB 0.00 0.09 0.16 -0.04 1.89 2.11 2gxfB1 ILE 127 HG12 -0.01 -0.02 0.01 -0.04 1.49 1.43 2gxfB1 ILE 127 HG13 -0.00 -0.04 0.04 -0.04 1.21 1.17 2gxfB1 ILE 127 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.70 2gxfB1 ILE 127 HD13 -0.00 -0.02 0.03 -0.04 0.88 0.85 2gxfB1 GLY 128 H 0.01 0.06 -0.10 -0.55 8.43 7.85 2gxfB1 GLY 128 HA2 0.00 0.06 0.28 -0.51 4.01 3.84 2gxfB1 GLY 128 HA3 0.01 -0.01 0.17 -0.51 4.01 3.66