============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 7.214 5.568 26.166 -99.200 -91.000 PHE 27 1.000 5.265 -4.507 16.982 -99.200 -91.000 PHE 28 1.000 12.088 -5.336 23.335 -99.200 -91.000 TRP 31 1.040 11.566 -14.357 24.870 -99.200 -91.000 TRP6 31 1.020 11.227 -15.191 22.685 -99.200 -91.000 PHE 49 1.000 18.808 9.682 10.559 -99.200 -91.000 TYR 70 0.840 0.706 -2.440 15.393 -99.200 -91.000 PHE 78 1.000 13.896 -3.266 13.819 -99.200 -91.000 PHE 80 1.000 11.317 0.916 9.538 -99.200 -91.000 PHE 90 1.000 13.873 -4.190 8.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xw9A1 MET 1 HA 0.03 -0.02 0.17 -0.75 4.52 3.95 1xw9A1 MET 1 HB2 0.01 -0.02 0.02 -0.04 2.15 2.12 1xw9A1 MET 1 HB3 0.02 -0.02 -0.14 -0.04 2.03 1.85 1xw9A1 MET 1 HG2 0.02 0.06 -0.19 -0.04 2.63 2.47 1xw9A1 MET 1 HG3 0.03 0.01 0.00 -0.04 2.56 2.56 1xw9A1 MET 1 HE3 0.02 -0.01 0.07 -0.04 2.10 2.14 1xw9A1 VAL 2 H 0.01 0.18 0.06 -0.55 8.24 7.94 1xw9A1 VAL 2 HA 0.03 0.25 0.78 -0.75 4.13 4.43 1xw9A1 VAL 2 HB -0.03 -0.03 0.12 -0.04 2.12 2.14 1xw9A1 VAL 2 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.59 1xw9A1 VAL 2 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 1xw9A1 TYR 3 H 0.13 0.60 0.32 -0.55 8.29 8.80 1xw9A1 TYR 3 HA -0.02 0.14 0.84 -0.75 4.56 4.76 1xw9A1 TYR 3 HB2 -0.02 0.08 -0.05 -0.04 3.06 3.03 1xw9A1 TYR 3 HB3 -0.02 0.03 0.12 -0.04 2.98 3.07 1xw9A1 TYR 3 HD2 -0.02 -0.01 -0.18 -0.04 7.15 6.89 1xw9A1 TYR 3 HE2 -0.02 -0.10 -0.12 -0.04 6.85 6.57 1xw9A1 GLN 4 H -0.58 0.22 0.13 -0.55 8.47 7.70 1xw9A1 GLN 4 HA -0.16 0.26 0.97 -0.75 4.36 4.68 1xw9A1 GLN 4 HB2 -0.13 0.00 0.00 -0.04 2.15 1.99 1xw9A1 GLN 4 HB3 -0.23 0.00 0.15 -0.04 2.02 1.90 1xw9A1 GLN 4 HG2 -0.10 0.13 -0.16 -0.04 2.40 2.23 1xw9A1 GLN 4 HG3 0.03 -0.06 -0.20 -0.04 2.39 2.12 1xw9A1 GLN 4 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 1xw9A1 GLN 4 HE22 -0.04 0.06 -0.04 -0.04 7.69 7.63 1xw9A1 VAL 5 H -0.09 0.43 0.21 -0.55 8.24 8.24 1xw9A1 VAL 5 HA 0.16 0.03 0.28 -0.75 4.13 3.85 1xw9A1 VAL 5 HB 0.05 -0.12 -0.00 -0.04 2.12 2.00 1xw9A1 VAL 5 HG13 0.11 0.04 -0.05 -0.04 0.97 1.03 1xw9A1 VAL 5 HG23 -0.10 0.05 -0.05 -0.04 0.95 0.81 1xw9A1 LYS 6 H 0.08 0.06 0.18 -0.55 8.42 8.19 1xw9A1 LYS 6 HA -0.03 0.18 0.62 -0.75 4.32 4.33 1xw9A1 LYS 6 HB2 0.07 -0.03 0.17 -0.04 1.87 2.03 1xw9A1 LYS 6 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 1xw9A1 LYS 6 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1xw9A1 LYS 6 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 1xw9A1 LYS 6 HD2 -0.05 0.09 -0.02 -0.04 1.69 1.68 1xw9A1 LYS 6 HD3 0.08 -0.02 0.03 -0.04 1.68 1.73 1xw9A1 LYS 6 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 1xw9A1 LYS 6 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1xw9A1 ASP 7 H 0.03 0.12 0.11 -0.55 8.40 8.11 1xw9A1 ASP 7 HA -0.00 0.16 0.35 -0.75 4.63 4.38 1xw9A1 ASP 7 HB2 0.02 -0.12 0.18 -0.04 2.71 2.74 1xw9A1 ASP 7 HB3 0.01 0.33 0.11 -0.04 2.70 3.10 1xw9A1 LYS 8 H 0.03 0.22 0.12 -0.55 8.42 8.23 1xw9A1 LYS 8 HA 0.05 0.09 0.35 -0.75 4.32 4.06 1xw9A1 LYS 8 HB2 0.06 -0.00 0.09 -0.04 1.87 1.98 1xw9A1 LYS 8 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 1xw9A1 LYS 8 HG2 0.06 0.07 -0.04 -0.04 1.46 1.51 1xw9A1 LYS 8 HG3 0.05 0.04 -0.22 -0.04 1.46 1.29 1xw9A1 LYS 8 HD2 0.11 -0.09 0.08 -0.04 1.69 1.74 1xw9A1 LYS 8 HD3 0.15 0.01 -0.01 -0.04 1.68 1.79 1xw9A1 LYS 8 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 1xw9A1 LYS 8 HE3 0.20 0.05 -0.04 -0.04 2.99 3.15 1xw9A1 ALA 9 H 0.03 0.09 -0.15 -0.55 8.40 7.82 1xw9A1 ALA 9 HA 0.03 0.16 0.39 -0.75 4.34 4.16 1xw9A1 ALA 9 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 1xw9A1 ASP 10 H 0.03 -0.02 -0.32 -0.55 8.40 7.55 1xw9A1 ASP 10 HA 0.03 0.13 0.28 -0.75 4.63 4.32 1xw9A1 ASP 10 HB2 0.06 0.01 0.12 -0.04 2.71 2.87 1xw9A1 ASP 10 HB3 0.07 -0.06 0.20 -0.04 2.70 2.87 1xw9A1 LEU 11 H 0.04 0.46 -0.14 -0.55 8.37 8.18 1xw9A1 LEU 11 HA 0.03 0.00 0.42 -0.75 4.35 4.05 1xw9A1 LEU 11 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.56 1xw9A1 LEU 11 HB3 0.04 0.14 0.16 -0.04 1.64 1.94 1xw9A1 LEU 11 HG 0.07 0.02 -0.19 -0.04 1.64 1.50 1xw9A1 LEU 11 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.82 1xw9A1 LEU 11 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 1xw9A1 ASP 12 H 0.04 0.69 -0.17 -0.55 8.40 8.41 1xw9A1 ASP 12 HA 0.04 -0.02 0.54 -0.75 4.63 4.44 1xw9A1 ASP 12 HB2 0.03 0.01 0.25 -0.04 2.71 2.96 1xw9A1 ASP 12 HB3 0.03 -0.01 0.15 -0.04 2.70 2.82 1xw9A1 GLY 13 H 0.01 0.04 0.10 -0.55 8.43 8.03 1xw9A1 GLY 13 HA2 -0.01 0.02 0.41 -0.51 4.01 3.92 1xw9A1 GLY 13 HA3 -0.01 0.19 0.39 -0.51 4.01 4.07 1xw9A1 GLN 14 H -0.02 0.51 0.10 -0.55 8.47 8.52 1xw9A1 GLN 14 HA -0.09 0.10 0.49 -0.75 4.36 4.10 1xw9A1 GLN 14 HB2 -0.04 0.17 0.21 -0.04 2.15 2.45 1xw9A1 GLN 14 HB3 -0.02 0.03 0.02 -0.04 2.02 2.00 1xw9A1 GLN 14 HG2 -0.10 -0.03 -0.04 -0.04 2.40 2.18 1xw9A1 GLN 14 HG3 -0.13 0.04 0.01 -0.04 2.39 2.26 1xw9A1 GLN 14 HE21 -0.37 -0.00 -0.03 -0.04 6.97 6.52 1xw9A1 GLN 14 HE22 -0.25 0.04 -0.00 -0.04 7.69 7.44 1xw9A1 LEU 15 H 0.00 0.26 0.16 -0.55 8.37 8.25 1xw9A1 LEU 15 HA 0.01 0.13 0.42 -0.75 4.35 4.16 1xw9A1 LEU 15 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 1xw9A1 LEU 15 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 1xw9A1 LEU 15 HG 0.03 0.12 0.13 -0.04 1.64 1.88 1xw9A1 LEU 15 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 1xw9A1 LEU 15 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 1xw9A1 THR 16 H 0.00 -0.11 -0.37 -0.55 8.28 7.26 1xw9A1 THR 16 HA 0.01 0.09 0.38 -0.75 4.39 4.12 1xw9A1 THR 16 HB -0.00 0.07 0.14 -0.04 4.32 4.48 1xw9A1 THR 16 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 1xw9A1 LYS 17 H -0.02 0.66 -0.03 -0.55 8.42 8.47 1xw9A1 LYS 17 HA -0.01 -0.00 0.31 -0.75 4.32 3.87 1xw9A1 LYS 17 HB2 -0.04 0.05 0.14 -0.04 1.87 1.97 1xw9A1 LYS 17 HB3 -0.03 -0.02 0.00 -0.04 1.79 1.70 1xw9A1 LYS 17 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 1xw9A1 LYS 17 HG3 -0.04 0.17 0.13 -0.04 1.46 1.68 1xw9A1 LYS 17 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.53 1xw9A1 LYS 17 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 1xw9A1 LYS 17 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1xw9A1 LYS 17 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1xw9A1 ALA 18 H -0.01 0.31 -0.51 -0.55 8.40 7.64 1xw9A1 ALA 18 HA -0.00 -0.03 0.28 -0.75 4.34 3.83 1xw9A1 ALA 18 HB3 0.01 0.07 0.04 -0.04 1.41 1.48 1xw9A1 SER 19 H 0.01 0.40 -0.37 -0.55 8.46 7.95 1xw9A1 SER 19 HA 0.01 0.02 0.34 -0.75 4.49 4.10 1xw9A1 SER 19 HB2 0.00 0.11 -0.07 -0.04 3.95 3.94 1xw9A1 SER 19 HB3 0.01 0.19 0.19 -0.04 3.93 4.28 1xw9A1 GLY 20 H 0.01 0.15 0.21 -0.55 8.43 8.25 1xw9A1 GLY 20 HA2 0.02 0.06 0.66 -0.51 4.01 4.24 1xw9A1 GLY 20 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1xw9A1 LYS 21 H 0.02 0.31 -0.42 -0.55 8.42 7.77 1xw9A1 LYS 21 HA 0.02 0.17 0.78 -0.75 4.32 4.54 1xw9A1 LYS 21 HB2 0.02 0.07 -0.06 -0.04 1.87 1.86 1xw9A1 LYS 21 HB3 0.03 0.00 -0.28 -0.04 1.79 1.50 1xw9A1 LYS 21 HG2 0.02 0.03 -0.00 -0.04 1.46 1.46 1xw9A1 LYS 21 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 1xw9A1 LYS 21 HD2 0.03 -0.17 -0.40 -0.04 1.69 1.11 1xw9A1 LYS 21 HD3 0.02 0.18 -0.07 -0.04 1.68 1.76 1xw9A1 LYS 21 HE2 0.01 0.10 0.01 -0.04 2.99 3.07 1xw9A1 LYS 21 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 1xw9A1 LEU 22 H 0.02 0.31 0.20 -0.55 8.37 8.35 1xw9A1 LEU 22 HA 0.05 0.14 0.63 -0.75 4.35 4.42 1xw9A1 LEU 22 HB2 0.01 0.23 0.23 -0.04 1.64 2.07 1xw9A1 LEU 22 HB3 0.01 0.01 0.29 -0.04 1.64 1.91 1xw9A1 LEU 22 HG 0.14 -0.14 -0.35 -0.04 1.64 1.25 1xw9A1 LEU 22 HD13 0.12 0.06 -0.01 -0.04 0.93 1.06 1xw9A1 LEU 22 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.64 1xw9A1 VAL 23 H 0.08 0.73 0.45 -0.55 8.24 8.95 1xw9A1 VAL 23 HA 0.04 0.24 1.04 -0.75 4.13 4.69 1xw9A1 VAL 23 HB 0.05 -0.12 0.15 -0.04 2.12 2.17 1xw9A1 VAL 23 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 1xw9A1 VAL 23 HG23 0.03 0.06 -0.08 -0.04 0.95 0.92 1xw9A1 VAL 24 H 0.01 0.58 0.30 -0.55 8.24 8.59 1xw9A1 VAL 24 HA -0.20 0.24 1.03 -0.75 4.13 4.46 1xw9A1 VAL 24 HB -0.01 -0.07 0.08 -0.04 2.12 2.09 1xw9A1 VAL 24 HG13 -0.26 -0.02 -0.24 -0.04 0.97 0.42 1xw9A1 VAL 24 HG23 0.19 0.02 -0.23 -0.04 0.95 0.89 1xw9A1 LEU 25 H -0.16 0.68 0.32 -0.55 8.37 8.66 1xw9A1 LEU 25 HA -0.15 0.31 1.01 -0.75 4.35 4.76 1xw9A1 LEU 25 HB2 0.03 -0.07 0.28 -0.04 1.64 1.84 1xw9A1 LEU 25 HB3 -0.39 -0.06 0.01 -0.04 1.64 1.17 1xw9A1 LEU 25 HG -0.02 0.10 -0.06 -0.04 1.64 1.62 1xw9A1 LEU 25 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 1xw9A1 LEU 25 HD23 -0.11 -0.00 -0.12 -0.04 0.89 0.62 1xw9A1 ASP 26 H -0.15 0.70 0.32 -0.55 8.40 8.73 1xw9A1 ASP 26 HA -0.23 0.25 0.91 -0.75 4.63 4.80 1xw9A1 ASP 26 HB2 0.12 0.04 -0.10 -0.04 2.71 2.74 1xw9A1 ASP 26 HB3 -0.06 -0.07 0.13 -0.04 2.70 2.67 1xw9A1 PHE 27 H 0.07 0.69 0.25 -0.55 8.34 8.79 1xw9A1 PHE 27 HA -0.13 0.22 0.76 -0.75 4.62 4.71 1xw9A1 PHE 27 HB2 -0.22 -0.02 0.30 -0.04 3.15 3.17 1xw9A1 PHE 27 HB3 -0.18 -0.04 0.06 -0.04 3.06 2.86 1xw9A1 PHE 27 HD2 -0.19 0.11 -0.02 -0.04 7.28 7.14 1xw9A1 PHE 27 HE2 -0.28 0.02 -0.14 -0.04 7.38 6.95 1xw9A1 PHE 27 HZ -1.35 0.01 -0.07 -0.04 7.32 5.88 1xw9A1 PHE 28 H -0.25 0.52 0.40 -0.55 8.34 8.46 1xw9A1 PHE 28 HA -0.24 0.08 0.75 -0.75 4.62 4.45 1xw9A1 PHE 28 HB2 -0.21 -0.06 0.08 -0.04 3.15 2.92 1xw9A1 PHE 28 HB3 -0.21 0.10 -0.38 -0.04 3.06 2.53 1xw9A1 PHE 28 HD2 -0.19 0.20 -0.19 -0.04 7.28 7.05 1xw9A1 PHE 28 HE2 -0.14 -0.02 -0.28 -0.04 7.38 6.90 1xw9A1 PHE 28 HZ -0.11 0.04 -0.14 -0.04 7.32 7.07 1xw9A1 ALA 29 H -0.20 0.31 0.21 -0.55 8.40 8.18 1xw9A1 ALA 29 HA -0.68 0.06 0.80 -0.75 4.34 3.76 1xw9A1 ALA 29 HB3 -1.45 0.04 -0.00 -0.04 1.41 -0.04 1xw9A1 THR 30 H -0.24 0.17 0.15 -0.55 8.28 7.80 1xw9A1 THR 30 HA 0.07 0.17 0.45 -0.75 4.39 4.33 1xw9A1 THR 30 HB 0.08 0.09 0.10 -0.04 4.32 4.56 1xw9A1 THR 30 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 1xw9A1 TRP 31 H -0.67 -0.06 -0.38 -0.55 7.97 6.32 1xw9A1 TRP 31 HA 0.02 0.28 0.80 -0.75 4.62 4.96 1xw9A1 TRP 31 HB2 0.00 0.05 0.09 -0.04 3.23 3.33 1xw9A1 TRP 31 HB3 0.00 0.05 0.01 -0.04 3.23 3.25 1xw9A1 TRP 31 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.14 1xw9A1 TRP 31 HE1 -0.05 0.00 -0.01 -0.04 10.20 10.10 1xw9A1 TRP 31 HE3 0.00 0.02 -0.27 -0.04 7.59 7.30 1xw9A1 TRP 31 HZ2 -0.04 0.03 -0.08 -0.04 7.44 7.31 1xw9A1 TRP 31 HZ3 -0.00 0.03 -0.06 -0.04 7.13 7.06 1xw9A1 TRP 31 HH2 -0.02 0.06 -0.07 -0.04 7.19 7.12 1xw9A1 CYS 32 H -0.36 0.24 -0.32 -0.55 8.50 7.52 1xw9A1 CYS 32 HA 0.00 0.13 0.68 -0.75 4.58 4.64 1xw9A1 CYS 32 HB2 -0.63 0.03 0.03 -0.04 2.97 2.36 1xw9A1 CYS 32 HB3 -0.40 0.10 0.21 -0.04 2.97 2.84 1xw9A1 GLY 33 H 0.06 0.23 0.21 -0.55 8.43 8.38 1xw9A1 GLY 33 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1xw9A1 GLY 33 HA3 0.04 0.10 0.35 -0.51 4.01 4.00 1xw9A1 PRO 34 HA 0.03 0.10 0.50 -0.51 4.44 4.57 1xw9A1 PRO 34 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 1xw9A1 PRO 34 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1xw9A1 PRO 34 HG2 -0.02 0.04 0.02 -0.04 2.03 2.04 1xw9A1 PRO 34 HG3 0.02 0.12 0.12 -0.04 2.03 2.25 1xw9A1 PRO 34 HD2 0.02 -0.06 0.15 -0.04 3.68 3.74 1xw9A1 PRO 34 HD3 0.04 0.18 0.16 -0.04 3.65 3.98 1xw9A1 CYS 35 H -0.03 0.13 -0.52 -0.55 8.50 7.53 1xw9A1 CYS 35 HA -0.02 0.08 0.35 -0.75 4.58 4.24 1xw9A1 CYS 35 HB2 -0.03 0.27 0.10 -0.04 2.97 3.27 1xw9A1 CYS 35 HB3 -0.00 -0.01 0.00 -0.04 2.97 2.91 1xw9A1 LYS 36 H -0.02 0.38 -0.12 -0.55 8.42 8.11 1xw9A1 LYS 36 HA -0.07 0.04 0.46 -0.75 4.32 4.00 1xw9A1 LYS 36 HB2 -0.00 0.11 0.14 -0.04 1.87 2.08 1xw9A1 LYS 36 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 1xw9A1 LYS 36 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1xw9A1 LYS 36 HG3 -0.00 0.17 0.05 -0.04 1.46 1.63 1xw9A1 LYS 36 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1xw9A1 LYS 36 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1xw9A1 LYS 36 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 1xw9A1 LYS 36 HE3 0.04 -0.02 0.02 -0.04 2.99 2.98 1xw9A1 MET 37 H 0.00 0.41 -0.12 -0.55 8.47 8.23 1xw9A1 MET 37 HA 0.01 0.03 0.38 -0.75 4.52 4.19 1xw9A1 MET 37 HB2 0.02 0.06 0.13 -0.04 2.15 2.32 1xw9A1 MET 37 HB3 0.03 0.10 0.15 -0.04 2.03 2.27 1xw9A1 MET 37 HG2 0.03 -0.00 -0.05 -0.04 2.63 2.57 1xw9A1 MET 37 HG3 0.02 -0.01 0.10 -0.04 2.56 2.62 1xw9A1 MET 37 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 1xw9A1 ILE 38 H 0.02 0.29 -0.47 -0.55 8.25 7.54 1xw9A1 ILE 38 HA 0.03 0.15 0.93 -0.75 4.18 4.53 1xw9A1 ILE 38 HB 0.10 0.01 0.01 -0.04 1.89 1.97 1xw9A1 ILE 38 HG12 0.06 -0.03 -0.04 -0.04 1.49 1.44 1xw9A1 ILE 38 HG13 0.04 -0.05 0.09 -0.04 1.21 1.25 1xw9A1 ILE 38 HG23 0.18 0.03 -0.11 -0.04 0.93 1.00 1xw9A1 ILE 38 HD13 0.10 0.02 -0.23 -0.04 0.88 0.73 1xw9A1 SER 39 H -0.02 0.34 -0.18 -0.55 8.46 8.04 1xw9A1 SER 39 HA -0.05 -0.03 0.34 -0.75 4.49 3.99 1xw9A1 SER 39 HB2 -0.13 0.07 0.19 -0.04 3.95 4.04 1xw9A1 SER 39 HB3 -0.07 0.13 0.14 -0.04 3.93 4.09 1xw9A1 PRO 40 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1xw9A1 PRO 40 HB2 -0.00 0.02 0.03 -0.04 2.28 2.28 1xw9A1 PRO 40 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 1xw9A1 PRO 40 HG2 -0.01 0.07 0.03 -0.04 2.03 2.07 1xw9A1 PRO 40 HG3 -0.02 0.01 0.02 -0.04 2.03 2.00 1xw9A1 PRO 40 HD2 -0.01 0.17 -0.29 -0.04 3.68 3.52 1xw9A1 PRO 40 HD3 -0.03 0.24 0.11 -0.04 3.65 3.93 1xw9A1 LYS 41 H 0.00 0.23 -0.22 -0.55 8.42 7.88 1xw9A1 LYS 41 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1xw9A1 LYS 41 HB2 0.01 0.01 0.13 -0.04 1.87 1.99 1xw9A1 LYS 41 HB3 0.01 0.09 0.07 -0.04 1.79 1.92 1xw9A1 LYS 41 HG2 0.01 -0.06 -0.01 -0.04 1.46 1.37 1xw9A1 LYS 41 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 1xw9A1 LYS 41 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1xw9A1 LYS 41 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1xw9A1 LYS 41 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1xw9A1 LYS 41 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 1xw9A1 LEU 42 H -0.00 0.56 -0.15 -0.55 8.37 8.23 1xw9A1 LEU 42 HA -0.01 -0.00 0.30 -0.75 4.35 3.88 1xw9A1 LEU 42 HB2 0.02 -0.01 -0.00 -0.04 1.64 1.61 1xw9A1 LEU 42 HB3 -0.01 0.17 0.08 -0.04 1.64 1.83 1xw9A1 LEU 42 HG 0.00 0.00 -0.24 -0.04 1.64 1.36 1xw9A1 LEU 42 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1xw9A1 LEU 42 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1xw9A1 VAL 43 H -0.01 0.51 -0.24 -0.55 8.24 7.95 1xw9A1 VAL 43 HA -0.00 -0.01 0.40 -0.75 4.13 3.76 1xw9A1 VAL 43 HB -0.02 0.20 0.23 -0.04 2.12 2.50 1xw9A1 VAL 43 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1xw9A1 VAL 43 HG23 -0.03 0.02 0.02 -0.04 0.95 0.92 1xw9A1 GLU 44 H -0.00 0.59 -0.02 -0.55 8.60 8.62 1xw9A1 GLU 44 HA -0.01 -0.01 0.35 -0.75 4.29 3.88 1xw9A1 GLU 44 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1xw9A1 GLU 44 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 1xw9A1 GLU 44 HG2 -0.02 0.00 -0.17 -0.04 2.34 2.11 1xw9A1 GLU 44 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1xw9A1 LEU 45 H 0.03 0.66 -0.08 -0.55 8.37 8.43 1xw9A1 LEU 45 HA 0.10 0.00 0.33 -0.75 4.35 4.04 1xw9A1 LEU 45 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 1xw9A1 LEU 45 HB3 0.19 0.01 -0.15 -0.04 1.64 1.65 1xw9A1 LEU 45 HG 0.13 -0.00 -0.10 -0.04 1.64 1.63 1xw9A1 LEU 45 HD13 0.18 -0.01 -0.05 -0.04 0.93 1.01 1xw9A1 LEU 45 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 1xw9A1 SER 46 H 0.05 0.61 -0.29 -0.55 8.46 8.29 1xw9A1 SER 46 HA 0.09 -0.03 0.25 -0.75 4.49 4.04 1xw9A1 SER 46 HB2 0.03 0.04 0.07 -0.04 3.95 4.05 1xw9A1 SER 46 HB3 0.02 0.22 0.23 -0.04 3.93 4.36 1xw9A1 THR 47 H 0.01 0.54 -0.07 -0.55 8.28 8.21 1xw9A1 THR 47 HA 0.01 0.04 0.54 -0.75 4.39 4.22 1xw9A1 THR 47 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1xw9A1 THR 47 HG23 -0.00 0.02 0.04 -0.04 1.22 1.23 1xw9A1 GLN 48 H -0.04 0.51 -0.16 -0.55 8.47 8.23 1xw9A1 GLN 48 HA -0.18 -0.01 0.45 -0.75 4.36 3.87 1xw9A1 GLN 48 HB2 -0.15 0.03 0.08 -0.04 2.15 2.07 1xw9A1 GLN 48 HB3 -0.27 0.03 0.07 -0.04 2.02 1.80 1xw9A1 GLN 48 HG2 -0.71 0.03 0.08 -0.04 2.40 1.76 1xw9A1 GLN 48 HG3 -0.26 -0.06 0.07 -0.04 2.39 2.10 1xw9A1 GLN 48 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.76 1xw9A1 GLN 48 HE22 -0.59 0.03 -0.02 -0.04 7.69 7.07 1xw9A1 PHE 49 H 0.06 0.39 -0.53 -0.55 8.34 7.70 1xw9A1 PHE 49 HA 0.00 0.19 0.85 -0.75 4.62 4.91 1xw9A1 PHE 49 HB2 0.01 0.08 -0.03 -0.04 3.15 3.17 1xw9A1 PHE 49 HB3 0.01 -0.09 0.06 -0.04 3.06 3.00 1xw9A1 PHE 49 HD2 0.01 0.02 -0.05 -0.04 7.28 7.21 1xw9A1 PHE 49 HE2 -0.00 -0.06 -0.04 -0.04 7.38 7.24 1xw9A1 PHE 49 HZ -0.01 -0.06 -0.04 -0.04 7.32 7.18 1xw9A1 ALA 50 H 0.03 0.27 -0.18 -0.55 8.40 7.97 1xw9A1 ALA 50 HA 0.06 0.11 0.59 -0.75 4.34 4.34 1xw9A1 ALA 50 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 1xw9A1 ASP 51 H 0.04 0.18 0.22 -0.55 8.40 8.28 1xw9A1 ASP 51 HA 0.03 -0.02 0.40 -0.75 4.63 4.28 1xw9A1 ASP 51 HB2 0.04 0.52 0.59 -0.04 2.71 3.82 1xw9A1 ASP 51 HB3 0.03 -0.06 0.10 -0.04 2.70 2.72 1xw9A1 ASN 52 H 0.09 0.46 -0.41 -0.55 8.53 8.12 1xw9A1 ASN 52 HA 0.04 0.14 0.87 -0.75 4.76 5.05 1xw9A1 ASN 52 HB2 0.06 -0.06 0.17 -0.04 2.88 3.01 1xw9A1 ASN 52 HB3 0.05 -0.01 0.06 -0.04 2.79 2.86 1xw9A1 ASN 52 HD21 0.09 0.04 -0.07 -0.04 7.03 7.04 1xw9A1 ASN 52 HD22 0.06 -0.03 -0.14 -0.04 7.74 7.59 1xw9A1 VAL 53 H 0.07 0.16 0.21 -0.55 8.24 8.13 1xw9A1 VAL 53 HA 0.04 0.27 0.76 -0.75 4.13 4.45 1xw9A1 VAL 53 HB 0.13 0.13 -0.04 -0.04 2.12 2.31 1xw9A1 VAL 53 HG13 0.06 -0.04 -0.18 -0.04 0.97 0.77 1xw9A1 VAL 53 HG23 -0.03 -0.03 -0.19 -0.04 0.95 0.66 1xw9A1 VAL 54 H 0.04 0.61 0.24 -0.55 8.24 8.58 1xw9A1 VAL 54 HA 0.03 0.15 0.85 -0.75 4.13 4.42 1xw9A1 VAL 54 HB 0.01 0.06 -0.06 -0.04 2.12 2.09 1xw9A1 VAL 54 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1xw9A1 VAL 54 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.75 1xw9A1 VAL 55 H 0.03 0.28 0.12 -0.55 8.24 8.13 1xw9A1 VAL 55 HA 0.01 0.18 0.97 -0.75 4.13 4.53 1xw9A1 VAL 55 HB 0.03 0.02 0.10 -0.04 2.12 2.23 1xw9A1 VAL 55 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 1xw9A1 VAL 55 HG23 0.04 0.02 -0.10 -0.04 0.95 0.86 1xw9A1 LEU 56 H -0.02 0.83 0.43 -0.55 8.37 9.06 1xw9A1 LEU 56 HA 0.06 0.29 1.09 -0.75 4.35 5.03 1xw9A1 LEU 56 HB2 -0.04 0.03 0.11 -0.04 1.64 1.69 1xw9A1 LEU 56 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.46 1xw9A1 LEU 56 HG 0.12 -0.05 -0.03 -0.04 1.64 1.63 1xw9A1 LEU 56 HD13 0.04 0.06 -0.33 -0.04 0.93 0.65 1xw9A1 LEU 56 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.72 1xw9A1 LYS 57 H -0.03 0.95 0.33 -0.55 8.42 9.11 1xw9A1 LYS 57 HA -0.07 0.12 0.86 -0.75 4.32 4.48 1xw9A1 LYS 57 HB2 -0.07 0.06 -0.17 -0.04 1.87 1.64 1xw9A1 LYS 57 HB3 0.09 -0.09 -0.14 -0.04 1.79 1.61 1xw9A1 LYS 57 HG2 -0.28 0.03 -0.04 -0.04 1.46 1.13 1xw9A1 LYS 57 HG3 -0.14 0.01 -0.14 -0.04 1.46 1.15 1xw9A1 LYS 57 HD2 -0.18 0.06 -0.17 -0.04 1.69 1.35 1xw9A1 LYS 57 HD3 -0.40 -0.06 -0.13 -0.04 1.68 1.05 1xw9A1 LYS 57 HE2 -0.30 0.02 -0.10 -0.04 2.99 2.56 1xw9A1 LYS 57 HE3 -0.28 0.03 -0.08 -0.04 2.99 2.62 1xw9A1 VAL 58 H -0.10 0.68 0.16 -0.55 8.24 8.43 1xw9A1 VAL 58 HA -0.19 0.13 0.85 -0.75 4.13 4.17 1xw9A1 VAL 58 HB -0.49 0.04 -0.19 -0.04 2.12 1.43 1xw9A1 VAL 58 HG13 -1.46 -0.01 -0.13 -0.04 0.97 -0.67 1xw9A1 VAL 58 HG23 -0.31 -0.01 -0.24 -0.04 0.95 0.34 1xw9A1 ASP 59 H -0.18 0.26 0.04 -0.55 8.40 7.96 1xw9A1 ASP 59 HA -1.04 0.17 0.63 -0.75 4.63 3.64 1xw9A1 ASP 59 HB2 -0.23 0.12 0.06 -0.04 2.71 2.62 1xw9A1 ASP 59 HB3 -0.19 -0.01 0.16 -0.04 2.70 2.62 1xw9A1 VAL 60 H -0.43 0.69 0.37 -0.55 8.24 8.32 1xw9A1 VAL 60 HA -0.07 0.12 0.22 -0.75 4.13 3.64 1xw9A1 VAL 60 HB 0.00 0.04 -0.02 -0.04 2.12 2.10 1xw9A1 VAL 60 HG13 -0.03 0.05 -0.03 -0.04 0.97 0.91 1xw9A1 VAL 60 HG23 -0.12 0.05 -0.08 -0.04 0.95 0.75 1xw9A1 ASP 61 H -0.13 0.03 -0.14 -0.55 8.40 7.61 1xw9A1 ASP 61 HA 0.04 0.18 0.58 -0.75 4.63 4.68 1xw9A1 ASP 61 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1xw9A1 ASP 61 HB3 0.06 0.09 0.03 -0.04 2.70 2.84 1xw9A1 GLU 62 H -0.09 0.02 -0.27 -0.55 8.60 7.71 1xw9A1 GLU 62 HA -0.02 0.19 0.67 -0.75 4.29 4.37 1xw9A1 GLU 62 HB2 -0.08 0.03 0.06 -0.04 2.09 2.06 1xw9A1 GLU 62 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 1xw9A1 GLU 62 HG2 -0.03 0.02 -0.08 -0.04 2.34 2.21 1xw9A1 GLU 62 HG3 -0.08 -0.13 0.01 -0.04 2.34 2.09 1xw9A1 CYS 63 H -0.07 0.49 -0.13 -0.55 8.50 8.24 1xw9A1 CYS 63 HA -0.01 0.18 0.86 -0.75 4.58 4.85 1xw9A1 CYS 63 HB2 -0.07 0.09 0.03 -0.04 2.97 2.98 1xw9A1 CYS 63 HB3 -0.02 -0.18 0.08 -0.04 2.97 2.81 1xw9A1 GLU 64 H 0.00 0.30 -0.27 -0.55 8.60 8.10 1xw9A1 GLU 64 HA 0.03 0.17 0.45 -0.75 4.29 4.18 1xw9A1 GLU 64 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 1xw9A1 GLU 64 HB3 0.02 0.00 0.02 -0.04 1.99 2.00 1xw9A1 GLU 64 HG2 0.03 0.01 0.10 -0.04 2.34 2.44 1xw9A1 GLU 64 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 1xw9A1 ASP 65 H 0.03 0.12 -0.20 -0.55 8.40 7.80 1xw9A1 ASP 65 HA 0.04 0.15 0.49 -0.75 4.63 4.55 1xw9A1 ASP 65 HB2 0.03 -0.06 0.06 -0.04 2.71 2.70 1xw9A1 ASP 65 HB3 0.04 0.05 0.01 -0.04 2.70 2.76 1xw9A1 ILE 66 H 0.06 0.22 -0.30 -0.55 8.25 7.68 1xw9A1 ILE 66 HA 0.19 0.11 0.51 -0.75 4.18 4.23 1xw9A1 ILE 66 HB 0.05 0.18 0.01 -0.04 1.89 2.09 1xw9A1 ILE 66 HG12 0.09 0.03 -0.02 -0.04 1.49 1.54 1xw9A1 ILE 66 HG13 0.04 -0.10 -0.01 -0.04 1.21 1.10 1xw9A1 ILE 66 HG23 0.11 0.01 -0.09 -0.04 0.93 0.92 1xw9A1 ILE 66 HD13 -0.01 -0.02 -0.29 -0.04 0.88 0.53 1xw9A1 ALA 67 H 0.10 0.24 -0.32 -0.55 8.40 7.86 1xw9A1 ALA 67 HA 0.15 0.04 0.38 -0.75 4.34 4.17 1xw9A1 ALA 67 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 1xw9A1 MET 68 H 0.06 0.33 -0.16 -0.55 8.47 8.16 1xw9A1 MET 68 HA 0.02 0.12 0.50 -0.75 4.52 4.40 1xw9A1 MET 68 HB2 0.03 0.04 0.12 -0.04 2.15 2.29 1xw9A1 MET 68 HB3 0.03 0.02 0.13 -0.04 2.03 2.18 1xw9A1 MET 68 HG2 0.01 0.03 -0.12 -0.04 2.63 2.50 1xw9A1 MET 68 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1xw9A1 MET 68 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1xw9A1 GLU 69 H 0.09 0.36 -0.18 -0.55 8.60 8.33 1xw9A1 GLU 69 HA 0.00 0.05 0.36 -0.75 4.29 3.94 1xw9A1 GLU 69 HB2 0.07 0.07 0.17 -0.04 2.09 2.37 1xw9A1 GLU 69 HB3 0.21 0.02 0.14 -0.04 1.99 2.32 1xw9A1 GLU 69 HG2 -0.16 0.04 -0.15 -0.04 2.34 2.03 1xw9A1 GLU 69 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 1xw9A1 TYR 70 H 0.26 0.34 -0.37 -0.55 8.29 7.97 1xw9A1 TYR 70 HA -0.05 0.13 0.55 -0.75 4.56 4.44 1xw9A1 TYR 70 HB2 -0.21 0.07 0.06 -0.04 3.06 2.94 1xw9A1 TYR 70 HB3 -0.36 -0.04 0.07 -0.04 2.98 2.61 1xw9A1 TYR 70 HD2 0.07 0.09 0.02 -0.04 7.15 7.28 1xw9A1 TYR 70 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.82 1xw9A1 ASN 71 H 0.00 0.33 -0.75 -0.55 8.53 7.57 1xw9A1 ASN 71 HA -0.03 0.07 0.31 -0.75 4.76 4.35 1xw9A1 ASN 71 HB2 -0.04 0.04 -0.16 -0.04 2.88 2.68 1xw9A1 ASN 71 HB3 -0.04 0.09 -0.06 -0.04 2.79 2.73 1xw9A1 ASN 71 HD21 -0.02 -0.05 0.01 -0.04 7.03 6.93 1xw9A1 ASN 71 HD22 -0.02 0.00 0.01 -0.04 7.74 7.70 1xw9A1 ILE 72 H -0.11 0.41 -0.07 -0.55 8.25 7.94 1xw9A1 ILE 72 HA -0.16 0.09 0.59 -0.75 4.18 3.95 1xw9A1 ILE 72 HB -0.20 0.00 0.06 -0.04 1.89 1.71 1xw9A1 ILE 72 HG12 -1.16 -0.08 -0.01 -0.04 1.49 0.20 1xw9A1 ILE 72 HG13 -0.49 0.01 -0.01 -0.04 1.21 0.67 1xw9A1 ILE 72 HG23 -0.12 -0.04 -0.18 -0.04 0.93 0.55 1xw9A1 ILE 72 HD13 -0.70 0.06 -0.27 -0.04 0.88 -0.07 1xw9A1 SER 73 H -0.07 -0.07 0.22 -0.55 8.46 8.00 1xw9A1 SER 73 HA -0.00 0.15 0.66 -0.75 4.49 4.55 1xw9A1 SER 73 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 1xw9A1 SER 73 HB3 -0.01 0.11 -0.20 -0.04 3.93 3.79 1xw9A1 SER 74 H -0.05 0.03 0.17 -0.55 8.46 8.05 1xw9A1 SER 74 HA 0.01 0.18 0.84 -0.75 4.49 4.76 1xw9A1 SER 74 HB2 0.00 0.06 -0.14 -0.04 3.95 3.83 1xw9A1 SER 74 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.86 1xw9A1 MET 75 H -0.04 0.23 0.10 -0.55 8.47 8.21 1xw9A1 MET 75 HA -0.13 0.17 0.95 -0.75 4.52 4.76 1xw9A1 MET 75 HB2 -0.21 -0.06 -0.04 -0.04 2.15 1.79 1xw9A1 MET 75 HB3 -0.18 0.06 -0.06 -0.04 2.03 1.81 1xw9A1 MET 75 HG2 -0.09 0.01 0.02 -0.04 2.63 2.52 1xw9A1 MET 75 HG3 -0.45 -0.06 -0.06 -0.04 2.56 1.95 1xw9A1 MET 75 HE3 -0.16 -0.02 -0.31 -0.04 2.10 1.57 1xw9A1 PRO 76 HA -0.20 0.20 0.58 -0.51 4.44 4.51 1xw9A1 PRO 76 HB2 -0.67 0.13 -0.09 -0.04 2.28 1.61 1xw9A1 PRO 76 HB3 -0.17 -0.08 0.06 -0.04 2.02 1.79 1xw9A1 PRO 76 HG2 -0.10 0.16 -0.10 -0.04 2.03 1.95 1xw9A1 PRO 76 HG3 0.00 0.08 -0.16 -0.04 2.03 1.91 1xw9A1 PRO 76 HD2 -0.01 0.02 0.23 -0.04 3.68 3.87 1xw9A1 PRO 76 HD3 -0.05 -0.05 -0.15 -0.04 3.65 3.35 1xw9A1 THR 77 H -0.24 0.39 0.36 -0.55 8.28 8.23 1xw9A1 THR 77 HA -0.27 0.16 1.13 -0.75 4.39 4.65 1xw9A1 THR 77 HB -0.22 -0.09 0.21 -0.04 4.32 4.17 1xw9A1 THR 77 HG23 -0.17 0.01 -0.22 -0.04 1.22 0.80 1xw9A1 PHE 78 H -0.32 0.81 0.39 -0.55 8.34 8.66 1xw9A1 PHE 78 HA -0.25 0.39 1.14 -0.75 4.62 5.14 1xw9A1 PHE 78 HB2 -0.76 -0.01 0.18 -0.04 3.15 2.52 1xw9A1 PHE 78 HB3 -0.83 0.01 -0.06 -0.04 3.06 2.14 1xw9A1 PHE 78 HD2 -0.51 0.07 -0.13 -0.04 7.28 6.67 1xw9A1 PHE 78 HE2 -0.08 0.07 -0.10 -0.04 7.38 7.23 1xw9A1 PHE 78 HZ -0.06 -0.04 -0.14 -0.04 7.32 7.04 1xw9A1 VAL 79 H -0.07 0.47 0.34 -0.55 8.24 8.43 1xw9A1 VAL 79 HA 0.07 0.19 1.09 -0.75 4.13 4.73 1xw9A1 VAL 79 HB 0.15 -0.08 0.17 -0.04 2.12 2.33 1xw9A1 VAL 79 HG13 0.18 0.02 -0.05 -0.04 0.97 1.07 1xw9A1 VAL 79 HG23 0.00 0.01 -0.11 -0.04 0.95 0.82 1xw9A1 PHE 80 H 0.34 0.67 0.33 -0.55 8.34 9.12 1xw9A1 PHE 80 HA 0.08 0.37 1.13 -0.75 4.62 5.44 1xw9A1 PHE 80 HB2 0.08 -0.07 0.09 -0.04 3.15 3.20 1xw9A1 PHE 80 HB3 0.05 0.11 -0.02 -0.04 3.06 3.16 1xw9A1 PHE 80 HD2 0.09 0.07 -0.25 -0.04 7.28 7.15 1xw9A1 PHE 80 HE2 0.09 -0.00 -0.14 -0.04 7.38 7.29 1xw9A1 PHE 80 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 1xw9A1 LEU 81 H 0.14 0.69 0.41 -0.55 8.37 9.06 1xw9A1 LEU 81 HA 0.12 0.15 0.91 -0.75 4.35 4.77 1xw9A1 LEU 81 HB2 0.09 0.03 0.03 -0.04 1.64 1.75 1xw9A1 LEU 81 HB3 0.08 -0.11 -0.09 -0.04 1.64 1.48 1xw9A1 LEU 81 HG 0.12 -0.02 -0.23 -0.04 1.64 1.47 1xw9A1 LEU 81 HD13 0.15 0.09 -0.59 -0.04 0.93 0.54 1xw9A1 LEU 81 HD23 0.17 -0.00 -0.12 -0.04 0.89 0.89 1xw9A1 LYS 82 H 0.07 0.25 0.05 -0.55 8.42 8.24 1xw9A1 LYS 82 HA 0.05 0.22 0.61 -0.75 4.32 4.44 1xw9A1 LYS 82 HB2 0.05 0.02 -0.26 -0.04 1.87 1.64 1xw9A1 LYS 82 HB3 0.04 0.01 0.09 -0.04 1.79 1.88 1xw9A1 LYS 82 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.24 1xw9A1 LYS 82 HG3 0.03 0.05 -0.23 -0.04 1.46 1.27 1xw9A1 LYS 82 HD2 0.02 0.08 0.03 -0.04 1.69 1.77 1xw9A1 LYS 82 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1xw9A1 LYS 82 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1xw9A1 LYS 82 HE3 0.01 -0.06 0.04 -0.04 2.99 2.95 1xw9A1 ASN 83 H 0.03 0.35 0.11 -0.55 8.53 8.47 1xw9A1 ASN 83 HA 0.02 0.16 0.33 -0.75 4.76 4.52 1xw9A1 ASN 83 HB2 0.02 0.23 -0.11 -0.04 2.88 2.98 1xw9A1 ASN 83 HB3 0.02 -0.04 0.24 -0.04 2.79 2.96 1xw9A1 ASN 83 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 1xw9A1 ASN 83 HD22 0.02 0.04 -0.14 -0.04 7.74 7.61 1xw9A1 GLY 84 H 0.04 0.04 -0.20 -0.55 8.43 7.76 1xw9A1 GLY 84 HA2 0.04 -0.05 0.21 -0.51 4.01 3.70 1xw9A1 GLY 84 HA3 0.03 0.12 0.42 -0.51 4.01 4.07 1xw9A1 VAL 85 H 0.04 0.12 -0.39 -0.55 8.24 7.46 1xw9A1 VAL 85 HA 0.03 0.14 0.93 -0.75 4.13 4.48 1xw9A1 VAL 85 HB 0.03 0.06 0.01 -0.04 2.12 2.18 1xw9A1 VAL 85 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1xw9A1 VAL 85 HG23 0.02 0.06 -0.30 -0.04 0.95 0.69 1xw9A1 LYS 86 H 0.05 0.13 0.07 -0.55 8.42 8.11 1xw9A1 LYS 86 HA 0.11 0.08 0.52 -0.75 4.32 4.27 1xw9A1 LYS 86 HB2 0.07 -0.03 0.10 -0.04 1.87 1.97 1xw9A1 LYS 86 HB3 0.05 -0.01 0.15 -0.04 1.79 1.94 1xw9A1 LYS 86 HG2 0.09 -0.00 -0.29 -0.04 1.46 1.22 1xw9A1 LYS 86 HG3 0.12 0.08 -0.01 -0.04 1.46 1.61 1xw9A1 LYS 86 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.67 1xw9A1 LYS 86 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1xw9A1 LYS 86 HE2 0.08 -0.02 -0.15 -0.04 2.99 2.86 1xw9A1 LYS 86 HE3 0.10 0.00 -0.17 -0.04 2.99 2.88 1xw9A1 VAL 87 H 0.13 0.55 0.50 -0.55 8.24 8.86 1xw9A1 VAL 87 HA 0.05 0.12 0.71 -0.75 4.13 4.26 1xw9A1 VAL 87 HB 0.04 0.02 0.07 -0.04 2.12 2.21 1xw9A1 VAL 87 HG13 0.12 0.06 -0.25 -0.04 0.97 0.86 1xw9A1 VAL 87 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 1xw9A1 GLU 88 H 0.19 0.38 0.23 -0.55 8.60 8.85 1xw9A1 GLU 88 HA 0.12 0.07 0.40 -0.75 4.29 4.13 1xw9A1 GLU 88 HB2 0.03 0.32 -0.05 -0.04 2.09 2.34 1xw9A1 GLU 88 HB3 0.06 -0.06 -0.20 -0.04 1.99 1.74 1xw9A1 GLU 88 HG2 0.26 -0.06 -0.06 -0.04 2.34 2.44 1xw9A1 GLU 88 HG3 0.10 0.01 0.12 -0.04 2.34 2.53 1xw9A1 GLU 89 H 0.24 0.24 0.16 -0.55 8.60 8.69 1xw9A1 GLU 89 HA 0.36 0.28 0.76 -0.75 4.29 4.93 1xw9A1 GLU 89 HB2 0.15 0.07 -0.04 -0.04 2.09 2.23 1xw9A1 GLU 89 HB3 0.13 -0.03 -0.01 -0.04 1.99 2.03 1xw9A1 GLU 89 HG2 0.07 0.01 -0.21 -0.04 2.34 2.18 1xw9A1 GLU 89 HG3 0.04 -0.04 -0.07 -0.04 2.34 2.23 1xw9A1 PHE 90 H 0.12 0.58 0.37 -0.55 8.34 8.86 1xw9A1 PHE 90 HA 0.10 0.11 0.64 -0.75 4.62 4.71 1xw9A1 PHE 90 HB2 0.11 0.00 0.16 -0.04 3.15 3.38 1xw9A1 PHE 90 HB3 0.12 0.06 -0.11 -0.04 3.06 3.09 1xw9A1 PHE 90 HD2 0.23 0.09 -0.20 -0.04 7.28 7.36 1xw9A1 PHE 90 HE2 0.21 -0.04 -0.18 -0.04 7.38 7.33 1xw9A1 PHE 90 HZ 0.03 -0.05 -0.20 -0.04 7.32 7.06 1xw9A1 ALA 91 H 0.23 0.17 0.22 -0.55 8.40 8.47 1xw9A1 ALA 91 HA -0.10 0.25 1.17 -0.75 4.34 4.90 1xw9A1 ALA 91 HB3 0.01 -0.02 -0.03 -0.04 1.41 1.33 1xw9A1 GLY 92 H -0.00 0.61 0.16 -0.55 8.43 8.66 1xw9A1 GLY 92 HA2 0.09 -0.00 0.29 -0.51 4.01 3.88 1xw9A1 GLY 92 HA3 0.18 0.16 0.82 -0.51 4.01 4.66 1xw9A1 ALA 93 H 0.13 0.14 0.05 -0.55 8.40 8.18 1xw9A1 ALA 93 HA 0.26 0.27 0.77 -0.75 4.34 4.89 1xw9A1 ALA 93 HB3 0.10 0.01 0.11 -0.04 1.41 1.58 1xw9A1 ASN 94 H 0.32 0.30 -0.45 -0.55 8.53 8.16 1xw9A1 ASN 94 HA 0.09 0.11 0.60 -0.75 4.76 4.81 1xw9A1 ASN 94 HB2 0.13 0.08 0.04 -0.04 2.88 3.08 1xw9A1 ASN 94 HB3 0.15 0.04 0.12 -0.04 2.79 3.06 1xw9A1 ASN 94 HD21 -0.02 0.04 0.00 -0.04 7.03 7.01 1xw9A1 ASN 94 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 1xw9A1 ALA 95 H 0.06 0.33 0.14 -0.55 8.40 8.39 1xw9A1 ALA 95 HA 0.04 0.10 0.29 -0.75 4.34 4.01 1xw9A1 ALA 95 HB3 0.03 0.04 0.07 -0.04 1.41 1.50 1xw9A1 LYS 96 H 0.02 0.10 -0.13 -0.55 8.42 7.85 1xw9A1 LYS 96 HA 0.00 0.13 0.42 -0.75 4.32 4.12 1xw9A1 LYS 96 HB2 -0.00 0.04 0.07 -0.04 1.87 1.94 1xw9A1 LYS 96 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1xw9A1 LYS 96 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.39 1xw9A1 LYS 96 HG3 -0.03 0.02 -0.29 -0.04 1.46 1.12 1xw9A1 LYS 96 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.66 1xw9A1 LYS 96 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1xw9A1 LYS 96 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 1xw9A1 LYS 96 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.87 1xw9A1 ARG 97 H -0.03 0.05 -0.27 -0.55 8.46 7.66 1xw9A1 ARG 97 HA -0.15 0.07 0.35 -0.75 4.34 3.85 1xw9A1 ARG 97 HB2 -0.13 -0.07 0.08 -0.04 1.90 1.75 1xw9A1 ARG 97 HB3 -0.54 0.08 -0.11 -0.04 1.80 1.20 1xw9A1 ARG 97 HG2 -0.59 0.04 -0.02 -0.04 1.67 1.05 1xw9A1 ARG 97 HG3 -0.34 0.03 0.02 -0.04 1.67 1.33 1xw9A1 ARG 97 HD2 -0.13 0.01 -0.02 -0.04 3.22 3.04 1xw9A1 ARG 97 HD3 -0.11 -0.09 0.01 -0.04 3.22 2.99 1xw9A1 LEU 98 H 0.09 0.41 -0.29 -0.55 8.37 8.03 1xw9A1 LEU 98 HA 0.26 0.03 0.29 -0.75 4.35 4.17 1xw9A1 LEU 98 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.55 1xw9A1 LEU 98 HB3 -0.00 0.14 0.06 -0.04 1.64 1.80 1xw9A1 LEU 98 HG -0.04 0.03 -0.32 -0.04 1.64 1.27 1xw9A1 LEU 98 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.67 1xw9A1 LEU 98 HD23 -0.37 -0.01 -0.14 -0.04 0.89 0.33 1xw9A1 GLU 99 H 0.01 0.41 -0.20 -0.55 8.60 8.27 1xw9A1 GLU 99 HA 0.02 0.05 0.42 -0.75 4.29 4.03 1xw9A1 GLU 99 HB2 0.04 0.00 0.08 -0.04 2.09 2.17 1xw9A1 GLU 99 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1xw9A1 GLU 99 HG2 0.08 -0.00 -0.10 -0.04 2.34 2.28 1xw9A1 GLU 99 HG3 0.16 0.00 0.02 -0.04 2.34 2.49 1xw9A1 ASP 100 H -0.05 0.49 -0.22 -0.55 8.40 8.07 1xw9A1 ASP 100 HA -0.06 0.01 0.39 -0.75 4.63 4.21 1xw9A1 ASP 100 HB2 -0.11 0.16 0.22 -0.04 2.71 2.94 1xw9A1 ASP 100 HB3 -0.11 -0.02 -0.03 -0.04 2.70 2.50 1xw9A1 VAL 101 H -0.15 0.52 -0.15 -0.55 8.24 7.90 1xw9A1 VAL 101 HA -0.25 0.04 0.30 -0.75 4.13 3.46 1xw9A1 VAL 101 HB -0.54 0.07 0.02 -0.04 2.12 1.62 1xw9A1 VAL 101 HG13 -1.22 -0.00 -0.21 -0.04 0.97 -0.50 1xw9A1 VAL 101 HG23 -0.24 0.07 -0.03 -0.04 0.95 0.71 1xw9A1 ILE 102 H -0.16 0.41 -0.18 -0.55 8.25 7.77 1xw9A1 ILE 102 HA -0.15 0.05 0.29 -0.75 4.18 3.61 1xw9A1 ILE 102 HB -0.19 0.02 0.07 -0.04 1.89 1.75 1xw9A1 ILE 102 HG12 0.12 -0.02 -0.10 -0.04 1.49 1.44 1xw9A1 ILE 102 HG13 0.10 0.09 0.01 -0.04 1.21 1.36 1xw9A1 ILE 102 HG23 -0.52 0.01 -0.22 -0.04 0.93 0.16 1xw9A1 ILE 102 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 1xw9A1 LYS 103 H -0.21 0.51 -0.20 -0.55 8.42 7.96 1xw9A1 LYS 103 HA -0.39 0.02 0.39 -0.75 4.32 3.58 1xw9A1 LYS 103 HB2 -0.05 0.06 0.13 -0.04 1.87 1.96 1xw9A1 LYS 103 HB3 -0.07 0.03 0.14 -0.04 1.79 1.85 1xw9A1 LYS 103 HG2 -0.01 -0.01 -0.11 -0.04 1.46 1.29 1xw9A1 LYS 103 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1xw9A1 LYS 103 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 1xw9A1 LYS 103 HD3 0.09 -0.04 -0.02 -0.04 1.68 1.67 1xw9A1 LYS 103 HE2 0.48 0.02 -0.02 -0.04 2.99 3.44 1xw9A1 LYS 103 HE3 0.16 0.07 -0.02 -0.04 2.99 3.16 1xw9A1 ALA 104 H -0.13 0.64 -0.07 -0.55 8.40 8.30 1xw9A1 ALA 104 HA -0.07 0.01 0.42 -0.75 4.34 3.95 1xw9A1 ALA 104 HB3 -0.09 -0.03 0.07 -0.04 1.41 1.32 1xw9A1 ASN 105 H -0.15 0.38 -0.44 -0.55 8.53 7.78 1xw9A1 ASN 105 HA -0.06 0.19 0.95 -0.75 4.76 5.08 1xw9A1 ASN 105 HB2 -0.10 0.05 0.03 -0.04 2.88 2.82 1xw9A1 ASN 105 HB3 -0.04 -0.07 0.15 -0.04 2.79 2.78 1xw9A1 ASN 105 HD21 -0.13 -0.10 -0.10 -0.04 7.03 6.66 1xw9A1 ASN 105 HD22 -0.19 0.40 0.04 -0.04 7.74 7.94 1xw9A1 ILE 106 H -0.12 0.25 -0.31 -0.55 8.25 7.51 1xw9A1 ILE 106 HA -0.08 0.10 0.45 -0.75 4.18 3.90 1xw9A1 ILE 106 HB -0.30 0.19 0.12 -0.04 1.89 1.85 1xw9A1 ILE 106 HG12 -0.00 -0.06 0.11 -0.04 1.49 1.50 1xw9A1 ILE 106 HG13 -0.06 0.15 0.08 -0.04 1.21 1.34 1xw9A1 ILE 106 HG23 -0.05 0.04 0.09 -0.04 0.93 0.97 1xw9A1 ILE 106 HD13 0.08 -0.03 0.00 -0.04 0.88 0.88