============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 3 1.040 -3.387 -7.000 49.322 -99.200 -91.000 TRP6 3 1.020 -1.668 -6.234 47.911 -99.200 -91.000 TYR 6 0.840 2.504 -9.104 47.782 -99.200 -91.000 TYR 23 0.840 -0.973 6.068 46.947 -99.200 -91.000 TYR 28 0.840 -9.870 0.327 53.539 -99.200 -91.000 TRP 30 1.040 -5.581 -1.984 51.140 -99.200 -91.000 TRP6 30 1.020 -4.950 -2.223 48.890 -99.200 -91.000 PHE 38 1.000 4.559 0.312 60.280 -99.200 -91.000 PHE 57 1.000 6.342 15.148 54.989 -99.200 -91.000 PHE 58 1.000 11.673 16.710 55.681 -99.200 -91.000 TYR 77 0.840 3.763 12.020 45.811 -99.200 -91.000 TYR 97 0.840 11.721 0.549 68.291 -99.200 -91.000 PHE 110 1.000 3.116 3.231 55.949 -99.200 -91.000 HIS 118 0.900 22.624 2.044 61.389 -99.200 -91.000 TYR 127 0.840 13.858 1.052 44.564 -99.200 -91.000 TYR 132 0.840 6.735 -8.721 42.779 -99.200 -91.000 PHE 138 1.000 -2.402 -4.964 42.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v8fB1 ALA 1 HA 0.03 -0.01 0.18 -0.75 4.34 3.79 2v8fB1 ALA 1 HB3 0.00 -0.02 -0.02 -0.04 1.41 1.33 2v8fB1 GLY 2 H -0.03 0.19 0.09 -0.55 8.43 8.13 2v8fB1 GLY 2 HA2 -0.13 0.07 0.36 -0.51 4.01 3.79 2v8fB1 GLY 2 HA3 0.00 0.05 0.37 -0.51 4.01 3.92 2v8fB1 TRP 3 H 0.27 0.22 0.22 -0.55 7.97 8.14 2v8fB1 TRP 3 HA 0.20 0.10 0.38 -0.75 4.62 4.54 2v8fB1 TRP 3 HB2 0.17 0.13 0.04 -0.04 3.23 3.52 2v8fB1 TRP 3 HB3 0.18 -0.06 0.05 -0.04 3.23 3.36 2v8fB1 TRP 3 HD1 0.01 0.06 0.04 -0.04 7.22 7.29 2v8fB1 TRP 3 HE1 -0.10 0.04 -0.01 -0.04 10.20 10.09 2v8fB1 TRP 3 HE3 -0.22 -0.08 0.02 -0.04 7.59 7.27 2v8fB1 TRP 3 HZ2 0.11 0.04 -0.04 -0.04 7.44 7.51 2v8fB1 TRP 3 HZ3 -0.72 0.01 -0.05 -0.04 7.13 6.34 2v8fB1 TRP 3 HH2 -0.47 0.03 -0.05 -0.04 7.19 6.66 2v8fB1 GLN 4 H 0.20 0.49 -0.17 -0.55 8.47 8.45 2v8fB1 GLN 4 HA 0.18 -0.04 0.40 -0.75 4.36 4.15 2v8fB1 GLN 4 HB2 0.11 0.04 0.13 -0.04 2.15 2.40 2v8fB1 GLN 4 HB3 0.08 0.08 0.00 -0.04 2.02 2.14 2v8fB1 GLN 4 HG2 0.06 0.05 -0.01 -0.04 2.40 2.45 2v8fB1 GLN 4 HG3 0.06 -0.03 -0.17 -0.04 2.39 2.21 2v8fB1 GLN 4 HE21 0.07 -0.01 -0.07 -0.04 6.97 6.92 2v8fB1 GLN 4 HE22 0.06 -0.00 -0.05 -0.04 7.69 7.66 2v8fB1 SER 5 H 0.10 0.44 -0.52 -0.55 8.46 7.93 2v8fB1 SER 5 HA -0.00 0.05 0.27 -0.75 4.49 4.06 2v8fB1 SER 5 HB2 -0.07 0.00 0.00 -0.04 3.95 3.84 2v8fB1 SER 5 HB3 -0.15 0.00 -0.02 -0.04 3.93 3.72 2v8fB1 TYR 6 H 0.36 0.27 -0.32 -0.55 8.29 8.04 2v8fB1 TYR 6 HA 0.05 0.07 0.48 -0.75 4.56 4.40 2v8fB1 TYR 6 HB2 0.37 0.15 0.14 -0.04 3.06 3.68 2v8fB1 TYR 6 HB3 0.25 -0.01 -0.05 -0.04 2.98 3.13 2v8fB1 TYR 6 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2v8fB1 TYR 6 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 2v8fB1 VAL 7 H 0.26 0.39 -0.11 -0.55 8.24 8.22 2v8fB1 VAL 7 HA 0.14 0.00 0.39 -0.75 4.13 3.91 2v8fB1 VAL 7 HB 0.13 0.14 0.05 -0.04 2.12 2.41 2v8fB1 VAL 7 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.78 2v8fB1 VAL 7 HG23 0.18 -0.01 -0.26 -0.04 0.95 0.82 2v8fB1 ASP 8 H 0.07 0.60 -0.25 -0.55 8.40 8.27 2v8fB1 ASP 8 HA 0.03 -0.00 0.35 -0.75 4.63 4.25 2v8fB1 ASP 8 HB2 -0.00 0.11 0.13 -0.04 2.71 2.90 2v8fB1 ASP 8 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 2v8fB1 ASN 9 H -0.03 0.50 -0.18 -0.55 8.53 8.27 2v8fB1 ASN 9 HA -0.05 0.02 0.46 -0.75 4.76 4.44 2v8fB1 ASN 9 HB2 -0.11 0.09 0.18 -0.04 2.88 3.00 2v8fB1 ASN 9 HB3 -0.09 -0.03 -0.04 -0.04 2.79 2.59 2v8fB1 ASN 9 HD21 -0.23 -0.02 -0.02 -0.04 7.03 6.72 2v8fB1 ASN 9 HD22 -0.24 -0.01 -0.02 -0.04 7.74 7.43 2v8fB1 LEU 10 H 0.05 0.45 -0.28 -0.55 8.37 8.05 2v8fB1 LEU 10 HA 0.03 0.02 0.40 -0.75 4.35 4.05 2v8fB1 LEU 10 HB2 0.09 0.10 0.11 -0.04 1.64 1.89 2v8fB1 LEU 10 HB3 0.07 -0.06 0.01 -0.04 1.64 1.62 2v8fB1 LEU 10 HG 0.09 0.13 0.04 -0.04 1.64 1.86 2v8fB1 LEU 10 HD13 0.11 -0.03 -0.07 -0.04 0.93 0.90 2v8fB1 LEU 10 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.81 2v8fB1 MET 11 H 0.03 0.38 -0.40 -0.55 8.47 7.94 2v8fB1 MET 11 HA 0.03 0.07 0.47 -0.75 4.52 4.33 2v8fB1 MET 11 HB2 0.03 0.11 0.06 -0.04 2.15 2.30 2v8fB1 MET 11 HB3 0.02 -0.04 0.01 -0.04 2.03 1.98 2v8fB1 MET 11 HG2 0.06 0.07 -0.12 -0.04 2.63 2.61 2v8fB1 MET 11 HG3 0.04 -0.08 -0.10 -0.04 2.56 2.38 2v8fB1 MET 11 HE3 0.00 0.04 -0.16 -0.04 2.10 1.94 2v8fB1 CYS 12 H 0.00 0.36 -0.29 -0.55 8.50 8.03 2v8fB1 CYS 12 HA -0.00 0.07 0.04 -0.75 4.58 3.93 2v8fB1 CYS 12 HB2 -0.01 0.00 0.10 -0.04 2.97 3.02 2v8fB1 CYS 12 HB3 -0.01 0.00 0.08 -0.04 2.97 3.00 2v8fB1 ASP 13 H 0.00 0.17 -0.27 -0.55 8.40 7.75 2v8fB1 ASP 13 HA -0.00 0.21 0.75 -0.75 4.63 4.83 2v8fB1 ASP 13 HB2 0.00 -0.01 0.15 -0.04 2.71 2.82 2v8fB1 ASP 13 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 2v8fB1 GLY 14 H 0.01 0.39 -0.40 -0.55 8.43 7.89 2v8fB1 GLY 14 HA2 0.00 0.08 0.27 -0.51 4.01 3.85 2v8fB1 GLY 14 HA3 0.00 0.08 0.25 -0.51 4.01 3.84 2v8fB1 CYS 15 H 0.01 0.06 -0.48 -0.55 8.50 7.54 2v8fB1 CYS 15 HA 0.02 0.20 0.31 -0.75 4.58 4.35 2v8fB1 CYS 15 HB2 0.03 0.00 0.06 -0.04 2.97 3.02 2v8fB1 CYS 15 HB3 0.02 0.00 -0.03 -0.04 2.97 2.91 2v8fB1 GLN 17 HA -0.06 -0.05 0.17 -0.75 4.36 3.67 2v8fB1 GLN 17 HB2 -0.16 -0.06 0.04 -0.04 2.15 1.94 2v8fB1 GLN 17 HB3 -0.14 -0.05 0.01 -0.04 2.02 1.79 2v8fB1 GLN 17 HG2 -0.20 0.20 -0.28 -0.04 2.40 2.08 2v8fB1 GLN 17 HG3 -0.25 -0.10 -0.24 -0.04 2.39 1.76 2v8fB1 GLN 17 HE21 -2.13 -0.08 -0.05 -0.04 6.97 4.68 2v8fB1 GLN 17 HE22 -0.62 0.52 0.07 -0.04 7.69 7.62 2v8fB1 GLU 18 H -0.04 0.51 0.28 -0.55 8.60 8.80 2v8fB1 GLU 18 HA -0.00 0.08 0.43 -0.75 4.29 4.04 2v8fB1 GLU 18 HB2 -0.07 -0.13 0.13 -0.04 2.09 1.99 2v8fB1 GLU 18 HB3 -0.11 0.16 0.22 -0.04 1.99 2.22 2v8fB1 GLU 18 HG2 -0.31 0.11 -0.32 -0.04 2.34 1.78 2v8fB1 GLU 18 HG3 -0.67 -0.01 -0.11 -0.04 2.34 1.51 2v8fB1 ALA 19 H 0.16 0.16 0.30 -0.55 8.40 8.47 2v8fB1 ALA 19 HA 0.37 0.28 0.79 -0.75 4.34 5.03 2v8fB1 ALA 19 HB3 0.13 0.04 0.02 -0.04 1.41 1.56 2v8fB1 ALA 20 H 0.10 0.68 0.42 -0.55 8.40 9.05 2v8fB1 ALA 20 HA 0.10 0.16 0.86 -0.75 4.34 4.70 2v8fB1 ALA 20 HB3 -0.07 -0.00 -0.08 -0.04 1.41 1.22 2v8fB1 ILE 21 H 0.03 0.63 0.38 -0.55 8.25 8.73 2v8fB1 ILE 21 HA -0.15 0.33 1.03 -0.75 4.18 4.63 2v8fB1 ILE 21 HB -0.02 -0.10 0.20 -0.04 1.89 1.92 2v8fB1 ILE 21 HG12 0.17 -0.08 -0.23 -0.04 1.49 1.30 2v8fB1 ILE 21 HG13 0.37 -0.01 -0.02 -0.04 1.21 1.50 2v8fB1 ILE 21 HG23 -0.82 0.01 -0.08 -0.04 0.93 -0.01 2v8fB1 ILE 21 HD13 0.07 0.05 -0.05 -0.04 0.88 0.90 2v8fB1 VAL 22 H -0.38 0.68 0.33 -0.55 8.24 8.32 2v8fB1 VAL 22 HA -0.48 0.05 1.02 -0.75 4.13 3.97 2v8fB1 VAL 22 HB 0.01 -0.01 0.01 -0.04 2.12 2.09 2v8fB1 VAL 22 HG13 -0.14 0.04 -0.33 -0.04 0.97 0.50 2v8fB1 VAL 22 HG23 -0.27 -0.02 -0.33 -0.04 0.95 0.29 2v8fB1 GLY 23 H -1.23 0.47 0.35 -0.55 8.43 7.47 2v8fB1 GLY 23 HA2 -0.90 0.10 0.80 -0.51 4.01 3.50 2v8fB1 GLY 23 HA3 -0.64 0.18 0.47 -0.51 4.01 3.50 2v8fB1 TYR 24 H -0.27 0.40 0.21 -0.55 8.29 8.09 2v8fB1 TYR 24 HA -0.08 0.17 0.79 -0.75 4.56 4.69 2v8fB1 TYR 24 HB2 -0.04 0.01 0.04 -0.04 3.06 3.02 2v8fB1 TYR 24 HB3 -0.12 -0.01 -0.28 -0.04 2.98 2.53 2v8fB1 TYR 24 HD2 -0.10 -0.07 -0.28 -0.04 7.15 6.66 2v8fB1 TYR 24 HE2 -0.04 -0.01 -0.34 -0.04 6.85 6.42 2v8fB1 CYS 25 H -0.18 -0.02 -0.09 -0.55 8.50 7.66 2v8fB1 CYS 25 HA -0.12 0.24 0.75 -0.75 4.58 4.70 2v8fB1 CYS 25 HB2 -0.17 -0.08 0.23 -0.04 2.97 2.91 2v8fB1 CYS 25 HB3 -0.13 0.01 0.16 -0.04 2.97 2.97 2v8fB1 ASP 26 H -0.02 0.13 0.11 -0.55 8.40 8.08 2v8fB1 ASP 26 HA 0.01 0.14 0.35 -0.75 4.63 4.38 2v8fB1 ASP 26 HB2 0.02 -0.05 0.14 -0.04 2.71 2.77 2v8fB1 ASP 26 HB3 0.02 0.04 -0.09 -0.04 2.70 2.63 2v8fB1 ALA 27 H 0.07 0.04 -0.16 -0.55 8.40 7.80 2v8fB1 ALA 27 HA -0.00 0.19 0.64 -0.75 4.34 4.41 2v8fB1 ALA 27 HB3 -0.13 0.01 0.09 -0.04 1.41 1.33 2v8fB1 LYS 28 H 0.07 0.34 -0.36 -0.55 8.42 7.92 2v8fB1 LYS 28 HA -0.05 0.19 0.17 -0.75 4.32 3.88 2v8fB1 LYS 28 HB2 0.04 0.00 -0.28 -0.04 1.87 1.59 2v8fB1 LYS 28 HB3 0.10 0.00 0.07 -0.04 1.79 1.92 2v8fB1 LYS 28 HG2 0.07 0.00 -0.04 -0.04 1.46 1.46 2v8fB1 LYS 28 HG3 0.06 0.00 -0.06 -0.04 1.46 1.42 2v8fB1 LYS 28 HD2 0.08 0.00 -0.06 -0.04 1.69 1.67 2v8fB1 LYS 28 HD3 0.07 0.19 -0.10 -0.04 1.68 1.80 2v8fB1 LYS 28 HE2 0.06 0.06 -0.02 -0.04 2.99 3.05 2v8fB1 LYS 28 HE3 0.07 -0.09 0.01 -0.04 2.99 2.94 2v8fB1 TYR 29 H -0.17 0.50 0.21 -0.55 8.29 8.28 2v8fB1 TYR 29 HA 0.03 0.04 0.38 -0.75 4.56 4.26 2v8fB1 TYR 29 HB2 0.08 0.00 0.07 -0.04 3.06 3.17 2v8fB1 TYR 29 HB3 0.07 0.14 -0.05 -0.04 2.98 3.10 2v8fB1 TYR 29 HD2 0.15 0.19 -0.40 -0.04 7.15 7.05 2v8fB1 TYR 29 HE2 0.03 0.02 -0.07 -0.04 6.85 6.80 2v8fB1 VAL 30 H 0.20 0.21 0.11 -0.55 8.24 8.21 2v8fB1 VAL 30 HA -0.04 -0.01 0.61 -0.75 4.13 3.93 2v8fB1 VAL 30 HB 0.11 0.05 0.12 -0.04 2.12 2.37 2v8fB1 VAL 30 HG13 0.06 -0.02 -0.25 -0.04 0.97 0.71 2v8fB1 VAL 30 HG23 -0.03 0.03 0.00 -0.04 0.95 0.91 2v8fB1 TRP 31 H 0.04 0.54 0.55 -0.55 7.97 8.55 2v8fB1 TRP 31 HA 0.03 0.16 0.84 -0.75 4.62 4.90 2v8fB1 TRP 31 HB2 -0.40 0.03 0.10 -0.04 3.23 2.92 2v8fB1 TRP 31 HB3 -0.31 -0.08 0.05 -0.04 3.23 2.85 2v8fB1 TRP 31 HD1 -0.24 0.06 -0.50 -0.04 7.22 6.50 2v8fB1 TRP 31 HE1 -0.65 0.35 0.17 -0.04 10.20 10.03 2v8fB1 TRP 31 HE3 -2.25 -0.04 -0.05 -0.04 7.59 5.22 2v8fB1 TRP 31 HZ2 -0.24 -0.10 0.08 -0.04 7.44 7.14 2v8fB1 TRP 31 HZ3 -0.44 0.01 -0.06 -0.04 7.13 6.60 2v8fB1 TRP 31 HH2 -0.06 -0.00 -0.03 -0.04 7.19 7.05 2v8fB1 ALA 32 H 0.14 0.45 0.34 -0.55 8.40 8.78 2v8fB1 ALA 32 HA 0.17 0.16 0.48 -0.75 4.34 4.40 2v8fB1 ALA 32 HB3 0.27 -0.01 -0.09 -0.04 1.41 1.53 2v8fB1 ALA 33 H 0.11 0.34 0.16 -0.55 8.40 8.46 2v8fB1 ALA 33 HA 0.12 0.22 0.77 -0.75 4.34 4.70 2v8fB1 ALA 33 HB3 0.09 0.00 -0.15 -0.04 1.41 1.31 2v8fB1 THR 34 H 0.11 0.42 0.30 -0.55 8.28 8.56 2v8fB1 THR 34 HA 0.05 0.04 0.51 -0.75 4.39 4.23 2v8fB1 THR 34 HB 0.01 -0.14 0.21 -0.04 4.32 4.37 2v8fB1 THR 34 HG23 -0.01 0.12 0.02 -0.04 1.22 1.31 2v8fB1 ALA 35 H 0.03 0.11 0.24 -0.55 8.40 8.23 2v8fB1 ALA 35 HA 0.02 0.04 0.42 -0.75 4.34 4.06 2v8fB1 ALA 35 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 2v8fB1 GLY 36 H 0.01 0.14 0.19 -0.55 8.43 8.22 2v8fB1 GLY 36 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 2v8fB1 GLY 36 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2v8fB1 GLY 37 H -0.02 0.20 -0.40 -0.55 8.43 7.66 2v8fB1 GLY 37 HA2 -0.08 0.25 0.73 -0.51 4.01 4.40 2v8fB1 GLY 37 HA3 -0.10 -0.03 0.25 -0.51 4.01 3.62 2v8fB1 VAL 38 H -0.20 0.17 0.08 -0.55 8.24 7.74 2v8fB1 VAL 38 HA -0.05 0.19 0.44 -0.75 4.13 3.96 2v8fB1 VAL 38 HB -0.33 -0.06 0.04 -0.04 2.12 1.73 2v8fB1 VAL 38 HG13 -0.01 0.01 -0.27 -0.04 0.97 0.66 2v8fB1 VAL 38 HG23 -0.10 0.03 -0.00 -0.04 0.95 0.84 2v8fB1 PHE 39 H -0.22 0.10 -0.12 -0.55 8.34 7.55 2v8fB1 PHE 39 HA -0.18 0.07 0.13 -0.75 4.62 3.89 2v8fB1 PHE 39 HB2 -0.07 0.01 -0.11 -0.04 3.15 2.94 2v8fB1 PHE 39 HB3 -0.20 0.03 -0.14 -0.04 3.06 2.71 2v8fB1 PHE 39 HD2 -0.09 -0.04 -0.33 -0.04 7.28 6.78 2v8fB1 PHE 39 HE2 0.06 0.06 -0.36 -0.04 7.38 7.09 2v8fB1 PHE 39 HZ 0.10 0.14 -0.49 -0.04 7.32 7.04 2v8fB1 GLN 40 H 0.05 0.10 -0.49 -0.55 8.47 7.59 2v8fB1 GLN 40 HA 0.04 0.03 0.29 -0.75 4.36 3.98 2v8fB1 GLN 40 HB2 0.04 0.00 -0.04 -0.04 2.15 2.11 2v8fB1 GLN 40 HB3 0.02 0.00 -0.09 -0.04 2.02 1.90 2v8fB1 GLN 40 HG2 0.02 0.00 -0.15 -0.04 2.40 2.24 2v8fB1 GLN 40 HG3 0.04 -0.00 -0.01 -0.04 2.39 2.38 2v8fB1 GLN 40 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 2v8fB1 GLN 40 HE22 0.04 0.05 -0.01 -0.04 7.69 7.72 2v8fB1 SER 41 H 0.01 0.33 -0.60 -0.55 8.46 7.66 2v8fB1 SER 41 HA 0.01 0.15 0.62 -0.75 4.49 4.51 2v8fB1 SER 41 HB2 -0.00 0.16 0.14 -0.04 3.95 4.21 2v8fB1 SER 41 HB3 -0.00 -0.10 0.13 -0.04 3.93 3.92 2v8fB1 ILE 42 H -0.03 0.50 -0.27 -0.55 8.25 7.90 2v8fB1 ILE 42 HA -0.04 -0.33 0.49 -0.75 4.18 3.54 2v8fB1 ILE 42 HB -0.17 0.13 0.06 -0.04 1.89 1.87 2v8fB1 ILE 42 HG12 -0.18 -0.11 0.00 -0.04 1.49 1.16 2v8fB1 ILE 42 HG13 -0.08 0.02 0.00 -0.04 1.21 1.11 2v8fB1 ILE 42 HG23 -0.16 -0.02 -0.23 -0.04 0.93 0.47 2v8fB1 ILE 42 HD13 -0.89 0.02 -0.09 -0.04 0.88 -0.12 2v8fB1 THR 43 H -0.01 -0.05 0.24 -0.55 8.28 7.91 2v8fB1 THR 43 HA 0.02 0.34 0.82 -0.75 4.39 4.82 2v8fB1 THR 43 HB 0.02 0.08 0.15 -0.04 4.32 4.53 2v8fB1 THR 43 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2v8fB1 PRO 44 HA 0.06 0.14 0.50 -0.51 4.44 4.63 2v8fB1 PRO 44 HB2 0.05 -0.04 0.08 -0.04 2.28 2.33 2v8fB1 PRO 44 HB3 0.08 0.15 0.13 -0.04 2.02 2.34 2v8fB1 PRO 44 HG2 0.07 0.03 0.13 -0.04 2.03 2.22 2v8fB1 PRO 44 HG3 0.13 0.29 0.21 -0.04 2.03 2.62 2v8fB1 PRO 44 HD2 0.04 0.07 0.25 -0.04 3.68 4.00 2v8fB1 PRO 44 HD3 0.05 0.22 0.26 -0.04 3.65 4.15 2v8fB1 VAL 45 H 0.03 0.13 -0.16 -0.55 8.24 7.69 2v8fB1 VAL 45 HA 0.04 0.13 0.56 -0.75 4.13 4.10 2v8fB1 VAL 45 HB 0.02 -0.04 0.05 -0.04 2.12 2.11 2v8fB1 VAL 45 HG13 0.03 0.02 -0.13 -0.04 0.97 0.84 2v8fB1 VAL 45 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 2v8fB1 GLU 46 H 0.02 0.05 -0.21 -0.55 8.60 7.92 2v8fB1 GLU 46 HA 0.03 0.08 0.55 -0.75 4.29 4.20 2v8fB1 GLU 46 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 2v8fB1 GLU 46 HB3 0.01 0.14 0.10 -0.04 1.99 2.19 2v8fB1 GLU 46 HG2 0.02 0.13 0.00 -0.04 2.34 2.45 2v8fB1 GLU 46 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 2v8fB1 ILE 47 H 0.02 0.52 -0.16 -0.55 8.25 8.09 2v8fB1 ILE 47 HA 0.05 0.01 0.41 -0.75 4.18 3.90 2v8fB1 ILE 47 HB 0.05 0.12 0.06 -0.04 1.89 2.08 2v8fB1 ILE 47 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.25 2v8fB1 ILE 47 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 2v8fB1 ILE 47 HG23 0.06 0.03 -0.17 -0.04 0.93 0.80 2v8fB1 ILE 47 HD13 0.01 0.04 -0.32 -0.04 0.88 0.57 2v8fB1 ASP 48 H 0.05 0.47 -0.24 -0.55 8.40 8.13 2v8fB1 ASP 48 HA 0.06 0.04 0.36 -0.75 4.63 4.35 2v8fB1 ASP 48 HB2 0.04 0.00 0.15 -0.04 2.71 2.86 2v8fB1 ASP 48 HB3 0.05 0.00 0.01 -0.04 2.70 2.72 2v8fB1 MET 49 H 0.06 0.34 -0.34 -0.55 8.47 7.98 2v8fB1 MET 49 HA 0.09 -0.01 0.48 -0.75 4.52 4.33 2v8fB1 MET 49 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 2v8fB1 MET 49 HB3 0.07 0.13 0.16 -0.04 2.03 2.35 2v8fB1 MET 49 HG2 0.12 -0.05 -0.01 -0.04 2.63 2.65 2v8fB1 MET 49 HG3 0.23 0.03 -0.25 -0.04 2.56 2.53 2v8fB1 MET 49 HE3 0.05 -0.01 -0.01 -0.04 2.10 2.08 2v8fB1 ILE 50 H 0.06 0.44 -0.15 -0.55 8.25 8.05 2v8fB1 ILE 50 HA 0.01 -0.02 0.36 -0.75 4.18 3.77 2v8fB1 ILE 50 HB 0.02 0.13 0.13 -0.04 1.89 2.13 2v8fB1 ILE 50 HG12 0.04 0.12 0.01 -0.04 1.49 1.62 2v8fB1 ILE 50 HG13 0.17 -0.08 -0.09 -0.04 1.21 1.18 2v8fB1 ILE 50 HG23 -0.17 -0.02 -0.21 -0.04 0.93 0.48 2v8fB1 ILE 50 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.61 2v8fB1 VAL 51 H 0.05 0.44 -0.28 -0.55 8.24 7.90 2v8fB1 VAL 51 HA 0.05 0.14 0.60 -0.75 4.13 4.17 2v8fB1 VAL 51 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 2v8fB1 VAL 51 HG13 -0.34 -0.01 -0.17 -0.04 0.97 0.40 2v8fB1 VAL 51 HG23 0.11 0.05 -0.13 -0.04 0.95 0.93 2v8fB1 GLY 52 H 0.12 0.26 -0.37 -0.55 8.43 7.89 2v8fB1 GLY 52 HA2 0.05 0.00 0.25 -0.51 4.01 3.80 2v8fB1 GLY 52 HA3 0.05 -0.02 0.33 -0.51 4.01 3.86 2v8fB1 LYS 53 H -0.02 0.08 0.15 -0.55 8.42 8.07 2v8fB1 LYS 53 HA -0.11 0.15 0.37 -0.75 4.32 3.98 2v8fB1 LYS 53 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 2v8fB1 LYS 53 HB3 -0.06 -0.02 0.05 -0.04 1.79 1.72 2v8fB1 LYS 53 HG2 -0.10 0.06 0.03 -0.04 1.46 1.41 2v8fB1 LYS 53 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 2v8fB1 LYS 53 HD2 -0.04 -0.03 0.02 -0.04 1.69 1.60 2v8fB1 LYS 53 HD3 -0.05 0.00 0.02 -0.04 1.68 1.61 2v8fB1 LYS 53 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 2v8fB1 LYS 53 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2v8fB1 ASP 54 H -0.05 0.05 -0.18 -0.55 8.40 7.68 2v8fB1 ASP 54 HA -0.09 0.04 0.49 -0.75 4.63 4.31 2v8fB1 ASP 54 HB2 -0.07 0.03 0.10 -0.04 2.71 2.74 2v8fB1 ASP 54 HB3 -0.11 0.07 0.17 -0.04 2.70 2.79 2v8fB1 ARG 55 H -0.10 0.20 0.20 -0.55 8.46 8.21 2v8fB1 ARG 55 HA -0.45 0.28 0.78 -0.75 4.34 4.19 2v8fB1 ARG 55 HB2 0.05 -0.03 0.08 -0.04 1.90 1.96 2v8fB1 ARG 55 HB3 0.19 -0.04 0.14 -0.04 1.80 2.05 2v8fB1 ARG 55 HG2 0.01 0.18 -0.01 -0.04 1.67 1.82 2v8fB1 ARG 55 HG3 0.13 -0.08 -0.03 -0.04 1.67 1.66 2v8fB1 ARG 55 HD2 0.07 0.08 -0.68 -0.04 3.22 2.65 2v8fB1 ARG 55 HD3 0.17 0.07 -0.15 -0.04 3.22 3.26 2v8fB1 GLU 56 H -0.28 -0.06 -0.18 -0.55 8.60 7.53 2v8fB1 GLU 56 HA 0.21 0.30 1.06 -0.75 4.29 5.11 2v8fB1 GLU 56 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 2v8fB1 GLU 56 HB3 0.02 0.03 0.01 -0.04 1.99 2.02 2v8fB1 GLU 56 HG2 0.00 -0.09 -0.41 -0.04 2.34 1.80 2v8fB1 GLU 56 HG3 -0.01 0.03 -0.05 -0.04 2.34 2.27 2v8fB1 GLY 57 H -0.22 0.04 0.05 -0.55 8.43 7.75 2v8fB1 GLY 57 HA2 -0.01 0.08 0.31 -0.51 4.01 3.88 2v8fB1 GLY 57 HA3 -0.08 0.10 0.32 -0.51 4.01 3.85 2v8fB1 PHE 58 H -0.48 0.11 -0.36 -0.55 8.34 7.05 2v8fB1 PHE 58 HA -0.04 0.29 0.36 -0.75 4.62 4.47 2v8fB1 PHE 58 HB2 -0.13 -0.03 -0.17 -0.04 3.15 2.77 2v8fB1 PHE 58 HB3 -0.06 0.05 -0.07 -0.04 3.06 2.94 2v8fB1 PHE 58 HD2 -0.31 0.03 -0.25 -0.04 7.28 6.71 2v8fB1 PHE 58 HE2 -0.13 0.16 -0.07 -0.04 7.38 7.30 2v8fB1 PHE 58 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 2v8fB1 PHE 59 H 0.32 0.29 -0.38 -0.55 8.34 8.02 2v8fB1 PHE 59 HA 0.14 0.10 0.71 -0.75 4.62 4.82 2v8fB1 PHE 59 HB2 0.08 0.10 0.15 -0.04 3.15 3.43 2v8fB1 PHE 59 HB3 0.07 0.01 -0.02 -0.04 3.06 3.07 2v8fB1 PHE 59 HD2 0.10 0.06 0.08 -0.04 7.28 7.48 2v8fB1 PHE 59 HE2 0.15 0.13 -0.21 -0.04 7.38 7.42 2v8fB1 PHE 59 HZ 0.10 -0.23 -0.07 -0.04 7.32 7.09 2v8fB1 THR 60 H 0.19 0.23 -0.01 -0.55 8.28 8.13 2v8fB1 THR 60 HA 0.10 0.10 0.59 -0.75 4.39 4.43 2v8fB1 THR 60 HB 0.06 0.04 0.11 -0.04 4.32 4.50 2v8fB1 THR 60 HG23 0.04 -0.01 -0.02 -0.04 1.22 1.20 2v8fB1 ASN 61 H 0.09 0.51 0.04 -0.55 8.53 8.62 2v8fB1 ASN 61 HA 0.04 0.09 0.55 -0.75 4.76 4.70 2v8fB1 ASN 61 HB2 0.06 0.07 -0.07 -0.04 2.88 2.91 2v8fB1 ASN 61 HB3 0.04 -0.05 -0.03 -0.04 2.79 2.71 2v8fB1 ASN 61 HD21 0.01 -0.08 -0.01 -0.04 7.03 6.91 2v8fB1 ASN 61 HD22 0.03 -0.02 -0.10 -0.04 7.74 7.60 2v8fB1 GLY 62 H 0.07 0.17 -0.23 -0.55 8.43 7.90 2v8fB1 GLY 62 HA2 0.01 -0.03 0.49 -0.51 4.01 3.97 2v8fB1 GLY 62 HA3 0.02 0.14 0.70 -0.51 4.01 4.37 2v8fB1 LEU 63 H 0.00 0.62 0.33 -0.55 8.37 8.77 2v8fB1 LEU 63 HA 0.04 0.09 0.46 -0.75 4.35 4.19 2v8fB1 LEU 63 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 2v8fB1 LEU 63 HB3 0.06 0.10 -0.17 -0.04 1.64 1.59 2v8fB1 LEU 63 HG -0.09 -0.05 -0.32 -0.04 1.64 1.14 2v8fB1 LEU 63 HD13 -0.02 0.00 -0.43 -0.04 0.93 0.45 2v8fB1 LEU 63 HD23 -0.22 -0.00 -0.23 -0.04 0.89 0.40 2v8fB1 THR 64 H 0.03 0.16 0.10 -0.55 8.28 8.02 2v8fB1 THR 64 HA 0.02 0.45 0.89 -0.75 4.39 5.00 2v8fB1 THR 64 HB 0.02 -0.14 -0.42 -0.04 4.32 3.74 2v8fB1 THR 64 HG23 0.02 0.02 -0.36 -0.04 1.22 0.86 2v8fB1 LEU 65 H 0.03 0.70 0.09 -0.55 8.37 8.63 2v8fB1 LEU 65 HA 0.00 0.06 0.67 -0.75 4.35 4.32 2v8fB1 LEU 65 HB2 0.10 0.04 -0.04 -0.04 1.64 1.70 2v8fB1 LEU 65 HB3 0.07 -0.01 -0.12 -0.04 1.64 1.54 2v8fB1 LEU 65 HG 0.06 -0.02 -0.54 -0.04 1.64 1.11 2v8fB1 LEU 65 HD13 0.22 0.00 -0.21 -0.04 0.93 0.90 2v8fB1 LEU 65 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 2v8fB1 GLY 66 H -0.01 0.09 -0.03 -0.55 8.43 7.93 2v8fB1 GLY 66 HA2 -0.00 0.27 0.02 -0.51 4.01 3.79 2v8fB1 GLY 66 HA3 0.00 0.18 0.33 -0.51 4.01 4.02 2v8fB1 ALA 67 H 0.01 -0.01 -0.45 -0.55 8.40 7.41 2v8fB1 ALA 67 HA 0.01 -0.03 0.12 -0.75 4.34 3.69 2v8fB1 ALA 67 HB3 0.01 0.06 0.05 -0.04 1.41 1.48 2v8fB1 LYS 68 H 0.01 0.45 -0.59 -0.55 8.42 7.74 2v8fB1 LYS 68 HA 0.01 0.08 0.46 -0.75 4.32 4.12 2v8fB1 LYS 68 HB2 0.00 0.00 0.01 -0.04 1.87 1.84 2v8fB1 LYS 68 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 2v8fB1 LYS 68 HG2 0.03 0.00 -0.17 -0.04 1.46 1.28 2v8fB1 LYS 68 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 2v8fB1 LYS 68 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2v8fB1 LYS 68 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.56 2v8fB1 LYS 68 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 2v8fB1 LYS 68 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 2v8fB1 LYS 69 H 0.01 0.14 0.22 -0.55 8.42 8.24 2v8fB1 LYS 69 HA 0.02 0.14 0.45 -0.75 4.32 4.17 2v8fB1 LYS 69 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 2v8fB1 LYS 69 HB3 0.01 0.08 0.00 -0.04 1.79 1.84 2v8fB1 LYS 69 HG2 0.01 0.03 -0.02 -0.04 1.46 1.45 2v8fB1 LYS 69 HG3 0.01 -0.00 0.09 -0.04 1.46 1.51 2v8fB1 LYS 69 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2v8fB1 LYS 69 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 2v8fB1 LYS 69 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2v8fB1 LYS 69 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2v8fB1 CYS 70 H 0.01 0.75 0.50 -0.55 8.50 9.21 2v8fB1 CYS 70 HA 0.01 0.09 0.99 -0.75 4.58 4.92 2v8fB1 CYS 70 HB2 0.00 -0.04 -0.14 -0.04 2.97 2.75 2v8fB1 CYS 70 HB3 0.00 0.02 -0.07 -0.04 2.97 2.89 2v8fB1 SER 71 H -0.01 0.75 0.33 -0.55 8.46 8.99 2v8fB1 SER 71 HA -0.02 0.16 0.94 -0.75 4.49 4.82 2v8fB1 SER 71 HB2 -0.01 -0.08 -0.02 -0.04 3.95 3.80 2v8fB1 SER 71 HB3 0.01 0.11 0.01 -0.04 3.93 4.01 2v8fB1 VAL 72 H -0.12 0.31 0.15 -0.55 8.24 8.03 2v8fB1 VAL 72 HA -0.24 0.09 0.89 -0.75 4.13 4.13 2v8fB1 VAL 72 HB -0.76 0.03 -0.12 -0.04 2.12 1.23 2v8fB1 VAL 72 HG13 -0.73 0.00 -0.26 -0.04 0.97 -0.05 2v8fB1 VAL 72 HG23 -0.73 -0.00 -0.22 -0.04 0.95 -0.04 2v8fB1 ILE 73 H -0.07 0.64 0.37 -0.55 8.25 8.63 2v8fB1 ILE 73 HA 0.11 0.12 0.64 -0.75 4.18 4.29 2v8fB1 ILE 73 HB 0.00 -0.01 -0.06 -0.04 1.89 1.79 2v8fB1 ILE 73 HG12 -0.02 -0.01 -0.27 -0.04 1.49 1.16 2v8fB1 ILE 73 HG13 -0.00 -0.04 -0.18 -0.04 1.21 0.94 2v8fB1 ILE 73 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.82 2v8fB1 ILE 73 HD13 0.02 0.02 -0.25 -0.04 0.88 0.62 2v8fB1 ARG 74 H 0.01 0.46 0.30 -0.55 8.46 8.67 2v8fB1 ARG 74 HA 0.25 0.15 0.68 -0.75 4.34 4.67 2v8fB1 ARG 74 HB2 0.06 0.09 -0.19 -0.04 1.90 1.82 2v8fB1 ARG 74 HB3 0.03 -0.11 0.01 -0.04 1.80 1.69 2v8fB1 ARG 74 HG2 0.05 -0.03 -0.26 -0.04 1.67 1.39 2v8fB1 ARG 74 HG3 0.08 0.05 0.04 -0.04 1.67 1.80 2v8fB1 ARG 74 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2v8fB1 ARG 74 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.05 2v8fB1 ASP 75 H 0.31 0.27 0.14 -0.55 8.40 8.57 2v8fB1 ASP 75 HA 0.00 0.16 1.24 -0.75 4.63 5.28 2v8fB1 ASP 75 HB2 0.16 0.04 0.01 -0.04 2.71 2.87 2v8fB1 ASP 75 HB3 0.41 0.05 0.19 -0.04 2.70 3.30 2v8fB1 SER 76 H -0.01 0.59 0.36 -0.55 8.46 8.86 2v8fB1 SER 76 HA 0.05 0.16 0.79 -0.75 4.49 4.75 2v8fB1 SER 76 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 2v8fB1 SER 76 HB3 0.02 -0.06 0.26 -0.04 3.93 4.10 2v8fB1 LEU 77 H -0.01 0.13 0.01 -0.55 8.37 7.96 2v8fB1 LEU 77 HA -0.20 0.01 0.01 -0.75 4.35 3.42 2v8fB1 LEU 77 HB2 -0.16 -0.04 -0.02 -0.04 1.64 1.37 2v8fB1 LEU 77 HB3 -0.33 0.10 -0.09 -0.04 1.64 1.28 2v8fB1 LEU 77 HG -0.51 0.02 -0.06 -0.04 1.64 1.06 2v8fB1 LEU 77 HD13 -0.29 -0.02 -0.34 -0.04 0.93 0.23 2v8fB1 LEU 77 HD23 -0.38 0.04 -0.15 -0.04 0.89 0.36 2v8fB1 TYR 78 H 0.08 0.04 -0.32 -0.55 8.29 7.54 2v8fB1 TYR 78 HA 0.00 0.25 0.76 -0.75 4.56 4.82 2v8fB1 TYR 78 HB2 0.02 -0.02 0.01 -0.04 3.06 3.02 2v8fB1 TYR 78 HB3 0.01 -0.02 0.15 -0.04 2.98 3.08 2v8fB1 TYR 78 HD2 0.02 -0.05 -0.06 -0.04 7.15 7.01 2v8fB1 TYR 78 HE2 0.01 0.07 -0.11 -0.04 6.85 6.78 2v8fB1 VAL 79 H 0.03 0.35 -0.37 -0.55 8.24 7.71 2v8fB1 VAL 79 HA 0.06 0.12 0.82 -0.75 4.13 4.37 2v8fB1 VAL 79 HB 0.03 0.02 0.27 -0.04 2.12 2.40 2v8fB1 VAL 79 HG13 0.03 0.02 -0.07 -0.04 0.97 0.91 2v8fB1 VAL 79 HG23 0.06 -0.02 0.03 -0.04 0.95 0.97 2v8fB1 ASP 80 H 0.05 0.18 0.09 -0.55 8.40 8.17 2v8fB1 ASP 80 HA 0.04 0.06 0.26 -0.75 4.63 4.24 2v8fB1 ASP 80 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 2v8fB1 ASP 80 HB3 0.04 0.01 0.04 -0.04 2.70 2.75 2v8fB1 GLY 81 H 0.05 0.15 0.12 -0.55 8.43 8.20 2v8fB1 GLY 81 HA2 0.10 -0.00 0.32 -0.51 4.01 3.92 2v8fB1 GLY 81 HA3 0.07 0.11 0.64 -0.51 4.01 4.32 2v8fB1 ASP 82 H 0.07 0.35 -0.21 -0.55 8.40 8.06 2v8fB1 ASP 82 HA 0.19 0.14 0.84 -0.75 4.63 5.04 2v8fB1 ASP 82 HB2 0.03 0.02 -0.18 -0.04 2.71 2.54 2v8fB1 ASP 82 HB3 0.03 0.05 0.17 -0.04 2.70 2.92 2v8fB1 CYS 83 H 0.01 0.40 0.26 -0.55 8.50 8.63 2v8fB1 CYS 83 HA -0.10 0.16 0.42 -0.75 4.58 4.31 2v8fB1 CYS 83 HB2 -0.05 0.10 0.07 -0.04 2.97 3.05 2v8fB1 CYS 83 HB3 -0.12 0.06 0.36 -0.04 2.97 3.22 2v8fB1 THR 84 H -0.02 0.11 -0.19 -0.55 8.28 7.62 2v8fB1 THR 84 HA -0.12 0.40 1.12 -0.75 4.39 5.04 2v8fB1 THR 84 HB -0.04 0.03 0.11 -0.04 4.32 4.38 2v8fB1 THR 84 HG23 0.08 0.05 -0.18 -0.04 1.22 1.13 2v8fB1 MET 85 H -0.15 0.58 0.39 -0.55 8.47 8.74 2v8fB1 MET 85 HA -0.08 0.09 0.79 -0.75 4.52 4.56 2v8fB1 MET 85 HB2 -0.23 -0.04 0.04 -0.04 2.15 1.88 2v8fB1 MET 85 HB3 -0.22 0.09 0.05 -0.04 2.03 1.91 2v8fB1 MET 85 HG2 -0.15 -0.11 0.18 -0.04 2.63 2.51 2v8fB1 MET 85 HG3 -0.18 -0.04 -0.30 -0.04 2.56 1.99 2v8fB1 MET 85 HE3 -0.72 -0.01 -0.08 -0.04 2.10 1.25 2v8fB1 ASP 86 H -0.07 0.66 0.39 -0.55 8.40 8.83 2v8fB1 ASP 86 HA -0.04 0.27 1.10 -0.75 4.63 5.20 2v8fB1 ASP 86 HB2 -0.01 -0.10 0.18 -0.04 2.71 2.74 2v8fB1 ASP 86 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 2v8fB1 ILE 87 H -0.02 0.81 0.49 -0.55 8.25 8.97 2v8fB1 ILE 87 HA -0.08 0.21 0.96 -0.75 4.18 4.52 2v8fB1 ILE 87 HB -0.01 0.01 -0.02 -0.04 1.89 1.83 2v8fB1 ILE 87 HG12 -0.21 0.04 -0.16 -0.04 1.49 1.11 2v8fB1 ILE 87 HG13 -0.16 -0.13 -0.64 -0.04 1.21 0.24 2v8fB1 ILE 87 HG23 0.00 0.02 -0.17 -0.04 0.93 0.74 2v8fB1 ILE 87 HD13 -0.13 0.00 -0.22 -0.04 0.88 0.49 2v8fB1 ARG 88 H -0.02 0.65 0.36 -0.55 8.46 8.90 2v8fB1 ARG 88 HA 0.03 0.19 0.89 -0.75 4.34 4.70 2v8fB1 ARG 88 HB2 -0.00 -0.05 -0.13 -0.04 1.90 1.67 2v8fB1 ARG 88 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.76 2v8fB1 ARG 88 HG2 -0.02 0.33 -0.08 -0.04 1.67 1.87 2v8fB1 ARG 88 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.44 2v8fB1 ARG 88 HD2 -0.02 0.01 -0.06 -0.04 3.22 3.11 2v8fB1 ARG 88 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.03 2v8fB1 THR 89 H 0.05 0.49 0.30 -0.55 8.28 8.57 2v8fB1 THR 89 HA 0.03 0.12 0.68 -0.75 4.39 4.46 2v8fB1 THR 89 HB 0.05 0.13 0.14 -0.04 4.32 4.60 2v8fB1 THR 89 HG23 0.11 0.03 0.01 -0.04 1.22 1.34 2v8fB1 LYS 90 H 0.01 0.61 0.33 -0.55 8.42 8.81 2v8fB1 LYS 90 HA -0.01 0.15 0.95 -0.75 4.32 4.65 2v8fB1 LYS 90 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 2v8fB1 LYS 90 HB3 0.00 0.06 -0.09 -0.04 1.79 1.72 2v8fB1 LYS 90 HG2 0.00 0.01 -0.12 -0.04 1.46 1.32 2v8fB1 LYS 90 HG3 0.01 -0.10 -0.31 -0.04 1.46 1.00 2v8fB1 LYS 90 HD2 0.01 -0.05 -0.19 -0.04 1.69 1.42 2v8fB1 LYS 90 HD3 0.01 0.02 -0.11 -0.04 1.68 1.56 2v8fB1 LYS 90 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.83 2v8fB1 LYS 90 HE3 0.01 0.01 -0.41 -0.04 2.99 2.56 2v8fB1 SER 91 H -0.02 0.15 0.09 -0.55 8.46 8.13 2v8fB1 SER 91 HA -0.03 0.13 0.70 -0.75 4.49 4.55 2v8fB1 SER 91 HB2 -0.06 0.13 -0.03 -0.04 3.95 3.95 2v8fB1 SER 91 HB3 -0.03 0.00 0.07 -0.04 3.93 3.93 2v8fB1 GLN 92 H -0.01 0.12 0.18 -0.55 8.47 8.22 2v8fB1 GLN 92 HA -0.00 0.24 0.77 -0.75 4.36 4.62 2v8fB1 GLN 92 HB2 0.00 -0.03 0.10 -0.04 2.15 2.18 2v8fB1 GLN 92 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2v8fB1 GLN 92 HG2 0.00 0.03 0.03 -0.04 2.40 2.42 2v8fB1 GLN 92 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2v8fB1 GLN 92 HE21 0.01 -0.02 -0.18 -0.04 6.97 6.74 2v8fB1 GLN 92 HE22 0.00 0.15 -0.48 -0.04 7.69 7.32 2v8fB1 GLY 93 H -0.01 -0.11 0.08 -0.55 8.43 7.85 2v8fB1 GLY 93 HA2 -0.01 0.26 0.74 -0.51 4.01 4.50 2v8fB1 GLY 93 HA3 -0.00 0.04 0.28 -0.51 4.01 3.82 2v8fB1 GLY 94 H -0.02 0.03 -0.01 -0.55 8.43 7.88 2v8fB1 GLY 94 HA2 -0.02 0.04 0.26 -0.51 4.01 3.77 2v8fB1 GLY 94 HA3 -0.02 0.20 0.75 -0.51 4.01 4.44 2v8fB1 GLU 95 H -0.02 -0.15 -0.09 -0.55 8.60 7.79 2v8fB1 GLU 95 HA -0.02 0.14 0.54 -0.75 4.29 4.19 2v8fB1 GLU 95 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 2v8fB1 GLU 95 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2v8fB1 GLU 95 HG2 -0.04 0.23 -0.28 -0.04 2.34 2.22 2v8fB1 GLU 95 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 2v8fB1 PRO 96 HA -0.16 0.02 0.35 -0.51 4.44 4.14 2v8fB1 PRO 96 HB2 -0.39 0.02 -0.03 -0.04 2.28 1.84 2v8fB1 PRO 96 HB3 -0.19 0.01 0.13 -0.04 2.02 1.93 2v8fB1 PRO 96 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2v8fB1 PRO 96 HG3 -0.04 0.06 0.12 -0.04 2.03 2.12 2v8fB1 PRO 96 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2v8fB1 PRO 96 HD3 -0.03 0.13 0.24 -0.04 3.65 3.96 2v8fB1 THR 97 H -0.24 0.09 0.18 -0.55 8.28 7.75 2v8fB1 THR 97 HA -0.33 0.22 0.86 -0.75 4.39 4.38 2v8fB1 THR 97 HB -0.09 0.08 0.07 -0.04 4.32 4.33 2v8fB1 THR 97 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.92 2v8fB1 TYR 98 H -0.05 0.14 0.20 -0.55 8.29 8.03 2v8fB1 TYR 98 HA 0.01 0.19 0.93 -0.75 4.56 4.93 2v8fB1 TYR 98 HB2 -0.02 -0.11 -0.02 -0.04 3.06 2.88 2v8fB1 TYR 98 HB3 -0.01 0.31 0.03 -0.04 2.98 3.27 2v8fB1 TYR 98 HD2 -0.02 0.02 -0.21 -0.04 7.15 6.90 2v8fB1 TYR 98 HE2 -0.02 -0.07 -0.07 -0.04 6.85 6.66 2v8fB1 ASN 99 H 0.13 0.25 0.20 -0.55 8.53 8.56 2v8fB1 ASN 99 HA 0.06 0.18 0.84 -0.75 4.76 5.08 2v8fB1 ASN 99 HB2 0.08 0.13 0.12 -0.04 2.88 3.17 2v8fB1 ASN 99 HB3 0.05 -0.02 0.03 -0.04 2.79 2.81 2v8fB1 ASN 99 HD21 -0.04 -0.07 -0.01 -0.04 7.03 6.88 2v8fB1 ASN 99 HD22 0.06 0.65 0.17 -0.04 7.74 8.57 2v8fB1 VAL 100 H 0.06 0.79 0.41 -0.55 8.24 8.95 2v8fB1 VAL 100 HA 0.17 0.37 1.09 -0.75 4.13 5.00 2v8fB1 VAL 100 HB 0.11 -0.11 -0.04 -0.04 2.12 2.04 2v8fB1 VAL 100 HG13 0.25 -0.01 -0.21 -0.04 0.97 0.96 2v8fB1 VAL 100 HG23 0.24 0.00 -0.23 -0.04 0.95 0.91 2v8fB1 ALA 101 H 0.08 0.54 0.35 -0.55 8.40 8.82 2v8fB1 ALA 101 HA -0.05 0.30 1.12 -0.75 4.34 4.95 2v8fB1 ALA 101 HB3 -0.01 -0.01 -0.08 -0.04 1.41 1.27 2v8fB1 VAL 102 H -0.17 0.59 0.39 -0.55 8.24 8.50 2v8fB1 VAL 102 HA -0.50 0.44 1.20 -0.75 4.13 4.52 2v8fB1 VAL 102 HB -0.37 -0.12 0.09 -0.04 2.12 1.68 2v8fB1 VAL 102 HG13 -0.84 0.02 -0.12 -0.04 0.97 -0.02 2v8fB1 VAL 102 HG23 -0.53 -0.00 -0.21 -0.04 0.95 0.17 2v8fB1 GLY 103 H -0.31 0.54 0.42 -0.55 8.43 8.53 2v8fB1 GLY 103 HA2 -0.16 0.36 1.02 -0.51 4.01 4.73 2v8fB1 GLY 103 HA3 -0.13 0.07 0.32 -0.51 4.01 3.75 2v8fB1 ARG 104 H -0.17 0.72 0.34 -0.55 8.46 8.79 2v8fB1 ARG 104 HA -0.23 0.11 1.03 -0.75 4.34 4.50 2v8fB1 ARG 104 HB2 -0.39 -0.11 -0.06 -0.04 1.90 1.30 2v8fB1 ARG 104 HB3 -0.28 0.06 0.23 -0.04 1.80 1.78 2v8fB1 ARG 104 HG2 -0.14 0.24 -0.19 -0.04 1.67 1.55 2v8fB1 ARG 104 HG3 -0.62 -0.07 -0.09 -0.04 1.67 0.85 2v8fB1 ARG 104 HD2 -0.47 -0.02 -0.09 -0.04 3.22 2.60 2v8fB1 ARG 104 HD3 -0.69 -0.07 -0.10 -0.04 3.22 2.32 2v8fB1 ALA 105 H -0.04 0.57 0.34 -0.55 8.40 8.71 2v8fB1 ALA 105 HA -0.00 0.17 0.80 -0.75 4.34 4.55 2v8fB1 ALA 105 HB3 0.03 -0.05 0.16 -0.04 1.41 1.51 2v8fB1 GLY 106 H 0.05 -0.07 0.12 -0.55 8.43 7.98 2v8fB1 GLY 106 HA2 0.07 0.16 0.44 -0.51 4.01 4.17 2v8fB1 GLY 106 HA3 0.00 -0.01 0.29 -0.51 4.01 3.78 2v8fB1 ARG 107 H 0.01 0.40 -0.03 -0.55 8.46 8.29 2v8fB1 ARG 107 HA -0.39 0.19 0.93 -0.75 4.34 4.32 2v8fB1 ARG 107 HB2 0.07 0.12 0.03 -0.04 1.90 2.07 2v8fB1 ARG 107 HB3 0.01 -0.13 0.08 -0.04 1.80 1.73 2v8fB1 ARG 107 HG2 -0.11 -0.00 -0.04 -0.04 1.67 1.48 2v8fB1 ARG 107 HG3 -0.10 -0.07 -0.17 -0.04 1.67 1.28 2v8fB1 ARG 107 HD2 -0.27 0.10 0.05 -0.04 3.22 3.06 2v8fB1 ARG 107 HD3 -0.31 0.01 0.06 -0.04 3.22 2.94 2v8fB1 VAL 108 H -0.01 0.13 0.01 -0.55 8.24 7.82 2v8fB1 VAL 108 HA -0.38 0.21 1.21 -0.75 4.13 4.42 2v8fB1 VAL 108 HB -0.63 0.00 -0.04 -0.04 2.12 1.41 2v8fB1 VAL 108 HG13 -1.18 -0.02 -0.25 -0.04 0.97 -0.53 2v8fB1 VAL 108 HG23 -0.15 0.02 -0.10 -0.04 0.95 0.68 2v8fB1 LEU 109 H -0.28 0.80 0.37 -0.55 8.37 8.72 2v8fB1 LEU 109 HA -0.24 0.32 1.03 -0.75 4.35 4.70 2v8fB1 LEU 109 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.56 2v8fB1 LEU 109 HB3 -0.45 0.01 -0.06 -0.04 1.64 1.10 2v8fB1 LEU 109 HG -0.15 -0.03 -0.22 -0.04 1.64 1.19 2v8fB1 LEU 109 HD13 -0.08 -0.00 -0.17 -0.04 0.93 0.64 2v8fB1 LEU 109 HD23 -0.53 0.02 -0.15 -0.04 0.89 0.19 2v8fB1 VAL 110 H -0.25 0.75 0.41 -0.55 8.24 8.59 2v8fB1 VAL 110 HA -0.08 0.21 1.02 -0.75 4.13 4.53 2v8fB1 VAL 110 HB -0.12 -0.05 0.26 -0.04 2.12 2.18 2v8fB1 VAL 110 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 2v8fB1 VAL 110 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 2v8fB1 PHE 111 H 0.03 0.68 0.39 -0.55 8.34 8.89 2v8fB1 PHE 111 HA -0.26 0.36 1.17 -0.75 4.62 5.13 2v8fB1 PHE 111 HB2 -0.75 -0.09 0.04 -0.04 3.15 2.32 2v8fB1 PHE 111 HB3 -1.54 -0.01 -0.13 -0.04 3.06 1.34 2v8fB1 PHE 111 HD2 -0.42 0.02 -0.23 -0.04 7.28 6.61 2v8fB1 PHE 111 HE2 -0.22 0.01 -0.17 -0.04 7.38 6.96 2v8fB1 PHE 111 HZ -0.18 0.02 -0.15 -0.04 7.32 6.97 2v8fB1 VAL 112 H 0.06 0.61 0.37 -0.55 8.24 8.73 2v8fB1 VAL 112 HA 0.31 0.20 1.00 -0.75 4.13 4.90 2v8fB1 VAL 112 HB 0.11 0.09 0.03 -0.04 2.12 2.31 2v8fB1 VAL 112 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.80 2v8fB1 VAL 112 HG23 0.06 -0.01 -0.00 -0.04 0.95 0.96 2v8fB1 MET 113 H 0.23 0.71 0.30 -0.55 8.47 9.17 2v8fB1 MET 113 HA 0.17 0.25 1.06 -0.75 4.52 5.25 2v8fB1 MET 113 HB2 -0.21 -0.13 -0.08 -0.04 2.15 1.69 2v8fB1 MET 113 HB3 -0.20 -0.09 0.09 -0.04 2.03 1.78 2v8fB1 MET 113 HG2 -0.09 0.33 -0.21 -0.04 2.63 2.62 2v8fB1 MET 113 HG3 0.02 -0.00 -0.12 -0.04 2.56 2.42 2v8fB1 MET 113 HE3 -0.46 -0.04 -0.11 -0.04 2.10 1.45 2v8fB1 GLY 114 H 0.10 0.53 0.24 -0.55 8.43 8.74 2v8fB1 GLY 114 HA2 0.05 0.10 0.38 -0.51 4.01 4.04 2v8fB1 GLY 114 HA3 0.09 -0.03 0.39 -0.51 4.01 3.94 2v8fB1 LYS 115 H 0.03 0.60 0.65 -0.55 8.42 9.14 2v8fB1 LYS 115 HA -0.02 0.05 0.66 -0.75 4.32 4.25 2v8fB1 LYS 115 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 2v8fB1 LYS 115 HB3 0.04 -0.08 0.14 -0.04 1.79 1.85 2v8fB1 LYS 115 HG2 -0.02 -0.06 -0.03 -0.04 1.46 1.31 2v8fB1 LYS 115 HG3 -0.00 0.10 -0.57 -0.04 1.46 0.94 2v8fB1 LYS 115 HD2 0.01 0.14 0.13 -0.04 1.69 1.93 2v8fB1 LYS 115 HD3 0.01 -0.09 0.05 -0.04 1.68 1.61 2v8fB1 LYS 115 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.95 2v8fB1 LYS 115 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 2v8fB1 GLU 116 H 0.17 0.11 0.15 -0.55 8.60 8.48 2v8fB1 GLU 116 HA 0.19 0.08 0.54 -0.75 4.29 4.35 2v8fB1 GLU 116 HB2 0.26 0.02 0.15 -0.04 2.09 2.48 2v8fB1 GLU 116 HB3 0.11 -0.01 0.16 -0.04 1.99 2.21 2v8fB1 GLU 116 HG2 0.04 0.01 -0.14 -0.04 2.34 2.21 2v8fB1 GLU 116 HG3 -0.00 0.00 0.10 -0.04 2.34 2.40 2v8fB1 GLY 117 H 0.07 0.19 0.22 -0.55 8.43 8.36 2v8fB1 GLY 117 HA2 0.09 -0.03 0.32 -0.51 4.01 3.88 2v8fB1 GLY 117 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 2v8fB1 VAL 118 H 0.11 0.51 -0.43 -0.55 8.24 7.88 2v8fB1 VAL 118 HA 0.07 0.04 0.64 -0.75 4.13 4.13 2v8fB1 VAL 118 HB 0.09 0.05 0.18 -0.04 2.12 2.40 2v8fB1 VAL 118 HG13 0.06 0.00 -0.06 -0.04 0.97 0.93 2v8fB1 VAL 118 HG23 0.05 0.08 -0.05 -0.04 0.95 0.98 2v8fB1 HIS 119 H 0.15 0.14 0.23 -0.55 8.41 8.39 2v8fB1 HIS 119 HA 0.02 0.12 0.31 -0.75 4.63 4.32 2v8fB1 HIS 119 HB2 0.01 -0.01 0.15 -0.04 3.26 3.38 2v8fB1 HIS 119 HB3 0.01 -0.16 0.07 -0.04 3.20 3.08 2v8fB1 HIS 119 HD2 0.01 0.11 -0.16 -0.04 6.97 6.89 2v8fB1 HIS 119 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2v8fB1 GLY 120 H 0.01 0.19 0.18 -0.55 8.43 8.26 2v8fB1 GLY 120 HA2 0.05 0.12 0.28 -0.51 4.01 3.95 2v8fB1 GLY 120 HA3 0.02 0.10 0.32 -0.51 4.01 3.94 2v8fB1 GLY 121 H 0.08 0.10 -0.16 -0.55 8.43 7.90 2v8fB1 GLY 121 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2v8fB1 GLY 121 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 2v8fB1 GLY 122 H 0.06 0.18 -0.17 -0.55 8.43 7.95 2v8fB1 GLY 122 HA2 0.03 0.09 0.37 -0.51 4.01 3.99 2v8fB1 GLY 122 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 2v8fB1 LEU 123 H 0.05 0.23 -0.30 -0.55 8.37 7.81 2v8fB1 LEU 123 HA 0.04 0.07 0.45 -0.75 4.35 4.16 2v8fB1 LEU 123 HB2 0.05 0.08 -0.01 -0.04 1.64 1.72 2v8fB1 LEU 123 HB3 0.05 -0.04 -0.11 -0.04 1.64 1.50 2v8fB1 LEU 123 HG 0.06 0.06 -0.06 -0.04 1.64 1.66 2v8fB1 LEU 123 HD13 0.08 -0.00 -0.19 -0.04 0.93 0.78 2v8fB1 LEU 123 HD23 0.06 0.00 -0.18 -0.04 0.89 0.74 2v8fB1 ASN 124 H 0.03 0.66 -0.11 -0.55 8.53 8.57 2v8fB1 ASN 124 HA 0.01 0.01 0.53 -0.75 4.76 4.56 2v8fB1 ASN 124 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2v8fB1 ASN 124 HB3 0.01 0.13 0.14 -0.04 2.79 3.02 2v8fB1 ASN 124 HD21 -0.01 -0.02 -0.14 -0.04 7.03 6.82 2v8fB1 ASN 124 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 2v8fB1 LYS 125 H 0.03 0.45 -0.16 -0.55 8.42 8.19 2v8fB1 LYS 125 HA 0.07 0.03 0.36 -0.75 4.32 4.03 2v8fB1 LYS 125 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 2v8fB1 LYS 125 HB3 0.03 0.11 0.17 -0.04 1.79 2.06 2v8fB1 LYS 125 HG2 0.06 0.02 -0.27 -0.04 1.46 1.23 2v8fB1 LYS 125 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 2v8fB1 LYS 125 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2v8fB1 LYS 125 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2v8fB1 LYS 125 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2v8fB1 LYS 125 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 2v8fB1 LYS 126 H 0.05 0.41 -0.29 -0.55 8.42 8.03 2v8fB1 LYS 126 HA 0.05 0.01 0.37 -0.75 4.32 4.00 2v8fB1 LYS 126 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 2v8fB1 LYS 126 HB3 0.04 0.11 0.17 -0.04 1.79 2.08 2v8fB1 LYS 126 HG2 0.04 -0.04 -0.22 -0.04 1.46 1.20 2v8fB1 LYS 126 HG3 0.03 -0.03 0.02 -0.04 1.46 1.44 2v8fB1 LYS 126 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 2v8fB1 LYS 126 HD3 0.05 0.11 0.07 -0.04 1.68 1.86 2v8fB1 LYS 126 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2v8fB1 LYS 126 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 2v8fB1 ALA 127 H 0.04 0.61 -0.12 -0.55 8.40 8.38 2v8fB1 ALA 127 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 2v8fB1 ALA 127 HB3 -0.05 0.01 -0.16 -0.04 1.41 1.18 2v8fB1 TYR 128 H 0.13 0.77 -0.08 -0.55 8.29 8.56 2v8fB1 TYR 128 HA -0.03 0.08 0.45 -0.75 4.56 4.31 2v8fB1 TYR 128 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.03 2v8fB1 TYR 128 HB3 -0.00 0.05 0.12 -0.04 2.98 3.10 2v8fB1 TYR 128 HD2 -0.00 0.10 -0.05 -0.04 7.15 7.17 2v8fB1 TYR 128 HE2 0.01 0.06 -0.07 -0.04 6.85 6.81 2v8fB1 SER 129 H 0.13 0.58 -0.23 -0.55 8.46 8.40 2v8fB1 SER 129 HA -0.04 -0.01 0.40 -0.75 4.49 4.09 2v8fB1 SER 129 HB2 0.07 0.00 0.19 -0.04 3.95 4.17 2v8fB1 SER 129 HB3 0.05 0.00 -0.01 -0.04 3.93 3.93 2v8fB1 MET 130 H 0.02 0.63 -0.05 -0.55 8.47 8.53 2v8fB1 MET 130 HA 0.10 0.02 0.57 -0.75 4.52 4.46 2v8fB1 MET 130 HB2 0.06 0.00 0.08 -0.04 2.15 2.24 2v8fB1 MET 130 HB3 0.05 0.00 0.08 -0.04 2.03 2.12 2v8fB1 MET 130 HG2 0.16 0.00 -0.22 -0.04 2.63 2.53 2v8fB1 MET 130 HG3 0.24 0.00 0.04 -0.04 2.56 2.79 2v8fB1 MET 130 HE3 0.08 0.04 -0.02 -0.04 2.10 2.16 2v8fB1 ALA 131 H -0.05 0.68 -0.15 -0.55 8.40 8.34 2v8fB1 ALA 131 HA -0.01 -0.06 0.44 -0.75 4.34 3.96 2v8fB1 ALA 131 HB3 -0.11 0.04 -0.14 -0.04 1.41 1.17 2v8fB1 LYS 132 H -0.23 0.67 -0.19 -0.55 8.42 8.12 2v8fB1 LYS 132 HA -0.13 -0.01 0.44 -0.75 4.32 3.87 2v8fB1 LYS 132 HB2 -0.56 0.05 0.09 -0.04 1.87 1.40 2v8fB1 LYS 132 HB3 -0.26 0.13 0.21 -0.04 1.79 1.83 2v8fB1 LYS 132 HG2 -0.01 -0.00 -0.32 -0.04 1.46 1.08 2v8fB1 LYS 132 HG3 -0.07 -0.07 -0.02 -0.04 1.46 1.26 2v8fB1 LYS 132 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2v8fB1 LYS 132 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2v8fB1 LYS 132 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 2v8fB1 LYS 132 HE3 0.06 -0.00 -0.05 -0.04 2.99 2.96 2v8fB1 TYR 133 H 0.12 0.64 -0.06 -0.55 8.29 8.43 2v8fB1 TYR 133 HA 0.02 0.01 0.44 -0.75 4.56 4.28 2v8fB1 TYR 133 HB2 0.03 0.06 0.14 -0.04 3.06 3.24 2v8fB1 TYR 133 HB3 0.07 0.09 0.16 -0.04 2.98 3.26 2v8fB1 TYR 133 HD2 0.12 0.01 -0.11 -0.04 7.15 7.13 2v8fB1 TYR 133 HE2 0.10 -0.02 -0.05 -0.04 6.85 6.84 2v8fB1 LEU 134 H 0.18 0.66 -0.18 -0.55 8.37 8.49 2v8fB1 LEU 134 HA 0.11 0.04 0.46 -0.75 4.35 4.20 2v8fB1 LEU 134 HB2 0.10 0.14 0.16 -0.04 1.64 2.00 2v8fB1 LEU 134 HB3 0.19 -0.12 0.02 -0.04 1.64 1.68 2v8fB1 LEU 134 HG 0.30 0.13 0.03 -0.04 1.64 2.06 2v8fB1 LEU 134 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.86 2v8fB1 LEU 134 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2v8fB1 ARG 135 H 0.03 0.81 -0.05 -0.55 8.46 8.70 2v8fB1 ARG 135 HA 0.05 -0.26 0.52 -0.75 4.34 3.90 2v8fB1 ARG 135 HB2 -0.01 0.00 0.19 -0.04 1.90 2.04 2v8fB1 ARG 135 HB3 -0.02 0.00 0.18 -0.04 1.80 1.92 2v8fB1 ARG 135 HG2 0.00 0.00 -0.15 -0.04 1.67 1.48 2v8fB1 ARG 135 HG3 0.01 -0.14 0.07 -0.04 1.67 1.58 2v8fB1 ARG 135 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2v8fB1 ARG 135 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2v8fB1 ASP 136 H -0.03 0.77 -0.10 -0.55 8.40 8.49 2v8fB1 ASP 136 HA -0.02 0.01 0.47 -0.75 4.63 4.33 2v8fB1 ASP 136 HB2 -0.11 0.12 0.12 -0.04 2.71 2.81 2v8fB1 ASP 136 HB3 -0.06 -0.06 0.06 -0.04 2.70 2.60 2v8fB1 SER 137 H -0.05 0.29 -0.54 -0.55 8.46 7.61 2v8fB1 SER 137 HA -0.03 0.11 0.76 -0.75 4.49 4.58 2v8fB1 SER 137 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 2v8fB1 SER 137 HB3 0.03 -0.08 0.16 -0.04 3.93 4.00 2v8fB1 GLY 138 H 0.05 0.48 -0.31 -0.55 8.43 8.10 2v8fB1 GLY 138 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 2v8fB1 GLY 138 HA3 0.01 0.12 0.52 -0.51 4.01 4.15 2v8fB1 PHE 139 H 0.26 0.67 -0.03 -0.55 8.34 8.68 2v8fB1 PHE 139 HA 0.07 0.23 0.66 -0.75 4.62 4.83 2v8fB1 PHE 139 HB2 0.12 0.12 -0.01 -0.04 3.15 3.34 2v8fB1 PHE 139 HB3 0.17 -0.11 -0.01 -0.04 3.06 3.07 2v8fB1 PHE 139 HD2 0.25 0.04 -0.22 -0.04 7.28 7.30 2v8fB1 PHE 139 HE2 0.23 0.01 -0.03 -0.04 7.38 7.55 2v8fB1 PHE 139 HZ 0.10 -0.02 -0.03 -0.04 7.32 7.33