============================================================================= 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 36.308 92.809 46.475 -99.200 -91.000 PHE 27 1.000 34.549 97.146 33.504 -99.200 -91.000 PHE 28 1.000 28.902 103.665 39.927 -99.200 -91.000 TRP 31 1.040 32.626 110.388 35.083 -99.200 -91.000 TRP6 31 1.020 31.556 109.547 33.152 -99.200 -91.000 PHE 49 1.000 18.772 86.342 41.163 -99.200 -91.000 TYR 70 0.840 37.503 92.970 31.573 -99.200 -91.000 PHE 78 1.000 25.319 96.897 34.474 -99.200 -91.000 PHE 80 1.000 25.693 90.471 32.566 -99.200 -91.000 PHE 90 1.000 23.275 95.166 29.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xwbB1 MET 1 HA 0.02 -0.03 0.08 -0.75 4.52 3.83 1xwbB1 MET 1 HB2 0.02 -0.08 -0.26 -0.04 2.15 1.78 1xwbB1 MET 1 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 1xwbB1 MET 1 HG2 0.01 0.07 0.04 -0.04 2.63 2.71 1xwbB1 MET 1 HG3 0.01 -0.06 0.02 -0.04 2.56 2.49 1xwbB1 MET 1 HE3 -0.00 -0.02 -0.02 -0.04 2.10 2.01 1xwbB1 VAL 2 H -0.01 0.17 0.08 -0.55 8.24 7.93 1xwbB1 VAL 2 HA 0.01 0.21 0.51 -0.75 4.13 4.10 1xwbB1 VAL 2 HB -0.06 -0.05 0.09 -0.04 2.12 2.06 1xwbB1 VAL 2 HG13 -0.08 -0.03 -0.23 -0.04 0.97 0.59 1xwbB1 VAL 2 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1xwbB1 TYR 3 H 0.09 0.61 0.41 -0.55 8.29 8.85 1xwbB1 TYR 3 HA -0.06 0.12 0.84 -0.75 4.56 4.71 1xwbB1 TYR 3 HB2 -0.04 0.11 0.02 -0.04 3.06 3.11 1xwbB1 TYR 3 HB3 -0.06 -0.00 0.15 -0.04 2.98 3.04 1xwbB1 TYR 3 HD2 -0.05 -0.04 -0.22 -0.04 7.15 6.80 1xwbB1 TYR 3 HE2 -0.03 -0.12 -0.11 -0.04 6.85 6.55 1xwbB1 GLN 4 H -0.43 0.20 0.11 -0.55 8.47 7.80 1xwbB1 GLN 4 HA -0.18 0.21 0.92 -0.75 4.36 4.56 1xwbB1 GLN 4 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.93 1xwbB1 GLN 4 HB3 -0.27 -0.02 0.12 -0.04 2.02 1.81 1xwbB1 GLN 4 HG2 -0.15 0.10 -0.14 -0.04 2.40 2.16 1xwbB1 GLN 4 HG3 -0.16 0.19 0.08 -0.04 2.39 2.46 1xwbB1 GLN 4 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.78 1xwbB1 GLN 4 HE22 -0.09 0.07 -0.01 -0.04 7.69 7.62 1xwbB1 VAL 5 H -0.08 0.37 0.21 -0.55 8.24 8.19 1xwbB1 VAL 5 HA 0.16 0.07 0.50 -0.75 4.13 4.10 1xwbB1 VAL 5 HB 0.07 -0.13 0.01 -0.04 2.12 2.03 1xwbB1 VAL 5 HG13 0.10 0.04 -0.08 -0.04 0.97 0.99 1xwbB1 VAL 5 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.78 1xwbB1 LYS 6 H 0.06 0.02 0.18 -0.55 8.42 8.12 1xwbB1 LYS 6 HA -0.03 0.19 0.53 -0.75 4.32 4.25 1xwbB1 LYS 6 HB2 0.03 -0.12 0.11 -0.04 1.87 1.85 1xwbB1 LYS 6 HB3 -0.00 0.03 0.04 -0.04 1.79 1.81 1xwbB1 LYS 6 HG2 -0.07 0.07 -0.04 -0.04 1.46 1.38 1xwbB1 LYS 6 HG3 -0.03 0.04 0.06 -0.04 1.46 1.49 1xwbB1 LYS 6 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 1xwbB1 LYS 6 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 1xwbB1 LYS 6 HE2 0.04 0.05 0.00 -0.04 2.99 3.04 1xwbB1 LYS 6 HE3 0.07 -0.05 0.03 -0.04 2.99 3.00 1xwbB1 ASP 7 H 0.04 -0.00 0.11 -0.55 8.40 8.00 1xwbB1 ASP 7 HA 0.03 0.20 0.39 -0.75 4.63 4.50 1xwbB1 ASP 7 HB2 0.03 -0.08 0.24 -0.04 2.71 2.87 1xwbB1 ASP 7 HB3 0.02 0.28 -0.07 -0.04 2.70 2.89 1xwbB1 LYS 8 H 0.04 0.22 0.15 -0.55 8.42 8.28 1xwbB1 LYS 8 HA 0.07 0.14 0.51 -0.75 4.32 4.28 1xwbB1 LYS 8 HB2 0.06 0.01 0.06 -0.04 1.87 1.96 1xwbB1 LYS 8 HB3 0.04 -0.02 0.15 -0.04 1.79 1.92 1xwbB1 LYS 8 HG2 0.04 0.07 -0.04 -0.04 1.46 1.49 1xwbB1 LYS 8 HG3 0.04 0.01 -0.28 -0.04 1.46 1.20 1xwbB1 LYS 8 HD2 0.09 -0.07 0.03 -0.04 1.69 1.70 1xwbB1 LYS 8 HD3 0.09 0.00 -0.04 -0.04 1.68 1.69 1xwbB1 LYS 8 HE2 0.04 0.06 -0.04 -0.04 2.99 3.01 1xwbB1 LYS 8 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1xwbB1 ALA 9 H 0.03 0.11 0.01 -0.55 8.40 8.00 1xwbB1 ALA 9 HA 0.03 0.14 0.39 -0.75 4.34 4.14 1xwbB1 ALA 9 HB3 0.02 0.04 0.05 -0.04 1.41 1.48 1xwbB1 ASP 10 H 0.04 -0.03 -0.35 -0.55 8.40 7.51 1xwbB1 ASP 10 HA 0.03 0.15 0.44 -0.75 4.63 4.51 1xwbB1 ASP 10 HB2 0.06 0.01 0.11 -0.04 2.71 2.86 1xwbB1 ASP 10 HB3 0.07 -0.07 0.14 -0.04 2.70 2.81 1xwbB1 LEU 11 H 0.05 0.37 -0.14 -0.55 8.37 8.10 1xwbB1 LEU 11 HA 0.01 0.06 0.36 -0.75 4.35 4.03 1xwbB1 LEU 11 HB2 0.02 -0.03 0.07 -0.04 1.64 1.66 1xwbB1 LEU 11 HB3 0.06 0.08 0.16 -0.04 1.64 1.89 1xwbB1 LEU 11 HG 0.05 0.04 -0.29 -0.04 1.64 1.40 1xwbB1 LEU 11 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.78 1xwbB1 LEU 11 HD23 0.06 -0.00 -0.07 -0.04 0.89 0.83 1xwbB1 ASP 12 H 0.04 0.55 -0.16 -0.55 8.40 8.28 1xwbB1 ASP 12 HA 0.04 0.04 0.37 -0.75 4.63 4.33 1xwbB1 ASP 12 HB2 0.03 0.04 0.18 -0.04 2.71 2.91 1xwbB1 ASP 12 HB3 0.02 0.01 -0.03 -0.04 2.70 2.66 1xwbB1 GLY 13 H 0.00 0.43 -0.19 -0.55 8.43 8.12 1xwbB1 GLY 13 HA2 -0.01 0.05 0.46 -0.51 4.01 4.00 1xwbB1 GLY 13 HA3 -0.02 0.06 0.30 -0.51 4.01 3.84 1xwbB1 GLN 14 H -0.04 0.42 -0.18 -0.55 8.47 8.12 1xwbB1 GLN 14 HA -0.13 0.07 0.57 -0.75 4.36 4.12 1xwbB1 GLN 14 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 1xwbB1 GLN 14 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 1xwbB1 GLN 14 HG2 -0.25 -0.05 -0.08 -0.04 2.40 1.98 1xwbB1 GLN 14 HG3 -0.19 0.03 -0.05 -0.04 2.39 2.14 1xwbB1 GLN 14 HE21 -0.59 0.01 -0.04 -0.04 6.97 6.31 1xwbB1 GLN 14 HE22 -0.38 0.04 -0.04 -0.04 7.69 7.27 1xwbB1 LEU 15 H -0.02 0.45 -0.23 -0.55 8.37 8.02 1xwbB1 LEU 15 HA -0.02 0.07 0.45 -0.75 4.35 4.10 1xwbB1 LEU 15 HB2 0.02 0.18 0.17 -0.04 1.64 1.96 1xwbB1 LEU 15 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1xwbB1 LEU 15 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 1xwbB1 LEU 15 HD13 0.09 -0.03 -0.09 -0.04 0.93 0.86 1xwbB1 LEU 15 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1xwbB1 THR 16 H -0.01 0.33 -0.05 -0.55 8.28 8.00 1xwbB1 THR 16 HA -0.00 0.06 0.47 -0.75 4.39 4.17 1xwbB1 THR 16 HB -0.01 -0.00 0.05 -0.04 4.32 4.32 1xwbB1 THR 16 HG23 0.00 0.05 0.07 -0.04 1.22 1.29 1xwbB1 LYS 17 H -0.03 0.36 -0.33 -0.55 8.42 7.86 1xwbB1 LYS 17 HA -0.03 0.01 0.43 -0.75 4.32 3.98 1xwbB1 LYS 17 HB2 -0.05 0.05 0.15 -0.04 1.87 1.98 1xwbB1 LYS 17 HB3 -0.08 0.07 0.09 -0.04 1.79 1.84 1xwbB1 LYS 17 HG2 -0.04 0.01 0.05 -0.04 1.46 1.44 1xwbB1 LYS 17 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.32 1xwbB1 LYS 17 HD2 -0.11 0.07 -0.09 -0.04 1.69 1.52 1xwbB1 LYS 17 HD3 -0.07 0.00 -0.06 -0.04 1.68 1.51 1xwbB1 LYS 17 HE2 -0.08 -0.04 -0.02 -0.04 2.99 2.81 1xwbB1 LYS 17 HE3 -0.16 -0.03 -0.02 -0.04 2.99 2.74 1xwbB1 ALA 18 H -0.03 0.20 -0.54 -0.55 8.40 7.48 1xwbB1 ALA 18 HA -0.03 0.03 0.41 -0.75 4.34 4.00 1xwbB1 ALA 18 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 1xwbB1 SER 19 H -0.01 0.28 -0.27 -0.55 8.46 7.92 1xwbB1 SER 19 HA -0.00 0.03 0.35 -0.75 4.49 4.12 1xwbB1 SER 19 HB2 -0.01 0.11 -0.17 -0.04 3.95 3.85 1xwbB1 SER 19 HB3 -0.00 0.11 -0.23 -0.04 3.93 3.76 1xwbB1 GLY 20 H 0.00 0.21 0.27 -0.55 8.43 8.37 1xwbB1 GLY 20 HA2 0.01 0.08 0.74 -0.51 4.01 4.33 1xwbB1 GLY 20 HA3 0.01 -0.04 0.38 -0.51 4.01 3.85 1xwbB1 LYS 21 H 0.01 0.34 -0.15 -0.55 8.42 8.07 1xwbB1 LYS 21 HA 0.01 0.13 0.73 -0.75 4.32 4.44 1xwbB1 LYS 21 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1xwbB1 LYS 21 HB3 0.01 0.12 -0.14 -0.04 1.79 1.74 1xwbB1 LYS 21 HG2 0.01 -0.12 -0.06 -0.04 1.46 1.25 1xwbB1 LYS 21 HG3 0.00 0.14 0.10 -0.04 1.46 1.66 1xwbB1 LYS 21 HD2 0.02 -0.09 -0.26 -0.04 1.69 1.32 1xwbB1 LYS 21 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 1xwbB1 LYS 21 HE2 -0.00 -0.04 -0.10 -0.04 2.99 2.81 1xwbB1 LYS 21 HE3 0.01 0.12 -0.18 -0.04 2.99 2.90 1xwbB1 LEU 22 H 0.02 0.52 0.38 -0.55 8.37 8.75 1xwbB1 LEU 22 HA 0.04 0.13 0.87 -0.75 4.35 4.63 1xwbB1 LEU 22 HB2 0.02 0.18 0.14 -0.04 1.64 1.93 1xwbB1 LEU 22 HB3 0.02 -0.00 0.20 -0.04 1.64 1.81 1xwbB1 LEU 22 HG 0.13 -0.09 -0.36 -0.04 1.64 1.27 1xwbB1 LEU 22 HD13 0.14 0.04 -0.04 -0.04 0.93 1.03 1xwbB1 LEU 22 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.71 1xwbB1 VAL 23 H 0.05 0.94 0.50 -0.55 8.24 9.18 1xwbB1 VAL 23 HA -0.00 0.30 1.02 -0.75 4.13 4.69 1xwbB1 VAL 23 HB 0.02 -0.06 0.20 -0.04 2.12 2.23 1xwbB1 VAL 23 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.70 1xwbB1 VAL 23 HG23 -0.00 0.04 -0.08 -0.04 0.95 0.86 1xwbB1 VAL 24 H -0.04 0.68 0.30 -0.55 8.24 8.63 1xwbB1 VAL 24 HA -0.36 0.23 0.96 -0.75 4.13 4.21 1xwbB1 VAL 24 HB -0.06 -0.06 0.09 -0.04 2.12 2.05 1xwbB1 VAL 24 HG13 -0.34 -0.02 -0.18 -0.04 0.97 0.39 1xwbB1 VAL 24 HG23 0.13 0.02 -0.22 -0.04 0.95 0.83 1xwbB1 LEU 25 H -0.27 0.76 0.31 -0.55 8.37 8.63 1xwbB1 LEU 25 HA -0.30 0.19 0.92 -0.75 4.35 4.41 1xwbB1 LEU 25 HB2 -0.28 -0.07 0.20 -0.04 1.64 1.45 1xwbB1 LEU 25 HB3 -0.78 -0.06 0.02 -0.04 1.64 0.78 1xwbB1 LEU 25 HG -0.18 0.08 -0.06 -0.04 1.64 1.45 1xwbB1 LEU 25 HD13 -0.44 -0.01 -0.07 -0.04 0.93 0.36 1xwbB1 LEU 25 HD23 -0.25 -0.01 -0.06 -0.04 0.89 0.53 1xwbB1 ASP 26 H -0.35 0.67 0.26 -0.55 8.40 8.43 1xwbB1 ASP 26 HA -0.36 0.23 0.88 -0.75 4.63 4.63 1xwbB1 ASP 26 HB2 0.11 0.06 -0.17 -0.04 2.71 2.67 1xwbB1 ASP 26 HB3 -0.09 0.03 -0.05 -0.04 2.70 2.55 1xwbB1 PHE 27 H -0.21 0.62 0.20 -0.55 8.34 8.39 1xwbB1 PHE 27 HA -0.12 0.14 0.77 -0.75 4.62 4.65 1xwbB1 PHE 27 HB2 -0.23 0.06 0.28 -0.04 3.15 3.22 1xwbB1 PHE 27 HB3 -0.14 -0.05 0.05 -0.04 3.06 2.88 1xwbB1 PHE 27 HD2 -0.16 0.05 -0.05 -0.04 7.28 7.08 1xwbB1 PHE 27 HE2 -0.27 -0.03 -0.18 -0.04 7.38 6.86 1xwbB1 PHE 27 HZ -0.86 0.04 -0.11 -0.04 7.32 6.35 1xwbB1 PHE 28 H 0.09 0.59 0.47 -0.55 8.34 8.93 1xwbB1 PHE 28 HA -0.22 0.09 0.71 -0.75 4.62 4.44 1xwbB1 PHE 28 HB2 -0.17 0.17 -0.26 -0.04 3.15 2.85 1xwbB1 PHE 28 HB3 -0.15 -0.09 -0.14 -0.04 3.06 2.64 1xwbB1 PHE 28 HD2 -0.15 -0.07 -0.31 -0.04 7.28 6.71 1xwbB1 PHE 28 HE2 -0.09 0.10 -0.27 -0.04 7.38 7.07 1xwbB1 PHE 28 HZ -0.08 0.02 -0.17 -0.04 7.32 7.05 1xwbB1 ALA 29 H -1.01 0.30 0.21 -0.55 8.40 7.35 1xwbB1 ALA 29 HA -0.21 0.06 0.71 -0.75 4.34 4.15 1xwbB1 ALA 29 HB3 -1.31 0.02 0.03 -0.04 1.41 0.12 1xwbB1 THR 30 H -0.12 0.15 0.14 -0.55 8.28 7.90 1xwbB1 THR 30 HA 0.07 0.17 0.50 -0.75 4.39 4.38 1xwbB1 THR 30 HB 0.07 0.09 0.09 -0.04 4.32 4.52 1xwbB1 THR 30 HG23 0.07 0.00 0.02 -0.04 1.22 1.28 1xwbB1 TRP 31 H -0.58 -0.03 -0.20 -0.55 7.97 6.62 1xwbB1 TRP 31 HA -0.01 0.22 0.63 -0.75 4.62 4.71 1xwbB1 TRP 31 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 1xwbB1 TRP 31 HB3 -0.01 0.03 0.04 -0.04 3.23 3.24 1xwbB1 TRP 31 HD1 -0.00 0.01 0.02 -0.04 7.22 7.20 1xwbB1 TRP 31 HE1 -0.01 0.02 -0.02 -0.04 10.20 10.14 1xwbB1 TRP 31 HE3 -0.05 0.01 -0.45 -0.04 7.59 7.07 1xwbB1 TRP 31 HZ2 -0.03 0.04 -0.09 -0.04 7.44 7.31 1xwbB1 TRP 31 HZ3 -0.05 0.01 -0.05 -0.04 7.13 7.00 1xwbB1 TRP 31 HH2 -0.04 0.06 -0.07 -0.04 7.19 7.10 1xwbB1 CYS 32 H -0.76 0.16 -0.39 -0.55 8.50 6.96 1xwbB1 CYS 32 HA -0.04 0.12 0.61 -0.75 4.58 4.52 1xwbB1 CYS 32 HB2 -1.00 0.04 0.01 -0.04 2.97 1.97 1xwbB1 CYS 32 HB3 -0.93 0.03 0.16 -0.04 2.97 2.18 1xwbB1 GLY 33 H 0.01 0.19 0.21 -0.55 8.43 8.29 1xwbB1 GLY 33 HA2 -0.02 0.13 0.33 -0.51 4.01 3.94 1xwbB1 GLY 33 HA3 0.01 0.10 0.34 -0.51 4.01 3.94 1xwbB1 PRO 34 HA 0.01 0.10 0.60 -0.51 4.44 4.64 1xwbB1 PRO 34 HB2 -0.01 0.04 0.03 -0.04 2.28 2.30 1xwbB1 PRO 34 HB3 0.03 0.05 0.15 -0.04 2.02 2.20 1xwbB1 PRO 34 HG2 0.02 0.10 0.12 -0.04 2.03 2.22 1xwbB1 PRO 34 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1xwbB1 PRO 34 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 1xwbB1 PRO 34 HD3 0.01 0.14 0.22 -0.04 3.65 3.98 1xwbB1 CYS 35 H -0.20 0.11 -0.49 -0.55 8.50 7.37 1xwbB1 CYS 35 HA -0.10 0.07 0.40 -0.75 4.58 4.20 1xwbB1 CYS 35 HB2 -0.89 0.26 0.05 -0.04 2.97 2.35 1xwbB1 CYS 35 HB3 -1.22 0.00 -0.02 -0.04 2.97 1.69 1xwbB1 LYS 36 H -0.11 0.35 -0.13 -0.55 8.42 7.98 1xwbB1 LYS 36 HA 0.24 0.04 0.47 -0.75 4.32 4.32 1xwbB1 LYS 36 HB2 0.03 0.11 0.12 -0.04 1.87 2.09 1xwbB1 LYS 36 HB3 0.08 -0.02 0.04 -0.04 1.79 1.85 1xwbB1 LYS 36 HG2 0.18 -0.06 0.04 -0.04 1.46 1.58 1xwbB1 LYS 36 HG3 -0.05 0.15 0.12 -0.04 1.46 1.64 1xwbB1 LYS 36 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1xwbB1 LYS 36 HD3 0.05 -0.04 0.01 -0.04 1.68 1.66 1xwbB1 LYS 36 HE2 0.04 -0.02 0.06 -0.04 2.99 3.04 1xwbB1 LYS 36 HE3 -0.04 0.03 -0.22 -0.04 2.99 2.71 1xwbB1 MET 37 H 0.02 0.35 -0.13 -0.55 8.47 8.17 1xwbB1 MET 37 HA 0.04 0.04 0.48 -0.75 4.52 4.33 1xwbB1 MET 37 HB2 0.03 -0.01 0.12 -0.04 2.15 2.24 1xwbB1 MET 37 HB3 0.03 -0.01 0.25 -0.04 2.03 2.26 1xwbB1 MET 37 HG2 0.04 -0.02 -0.14 -0.04 2.63 2.47 1xwbB1 MET 37 HG3 0.03 -0.03 0.03 -0.04 2.56 2.55 1xwbB1 MET 37 HE3 0.04 -0.01 0.07 -0.04 2.10 2.16 1xwbB1 ILE 38 H 0.09 0.37 -0.33 -0.55 8.25 7.82 1xwbB1 ILE 38 HA 0.08 0.09 0.54 -0.75 4.18 4.13 1xwbB1 ILE 38 HB 0.12 0.03 0.05 -0.04 1.89 2.05 1xwbB1 ILE 38 HG23 0.24 0.02 -0.09 -0.04 0.93 1.05 1xwbB1 SER 39 H 0.12 0.33 -0.39 -0.55 8.46 7.98 1xwbB1 SER 39 HA 0.12 -0.00 0.36 -0.75 4.49 4.21 1xwbB1 SER 39 HB2 0.07 0.14 0.12 -0.04 3.95 4.23 1xwbB1 SER 39 HB3 0.01 -0.07 0.00 -0.04 3.93 3.83 1xwbB1 PRO 40 HA 0.01 0.06 0.42 -0.51 4.44 4.43 1xwbB1 PRO 40 HB2 0.02 0.02 -0.00 -0.04 2.28 2.29 1xwbB1 PRO 40 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1xwbB1 PRO 40 HG2 0.03 0.09 0.07 -0.04 2.03 2.18 1xwbB1 PRO 40 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 1xwbB1 PRO 40 HD2 0.05 0.23 -0.19 -0.04 3.68 3.74 1xwbB1 PRO 40 HD3 0.06 0.25 0.09 -0.04 3.65 4.01 1xwbB1 LYS 41 H 0.04 0.23 -0.26 -0.55 8.42 7.88 1xwbB1 LYS 41 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1xwbB1 LYS 41 HB2 0.04 0.00 0.08 -0.04 1.87 1.94 1xwbB1 LYS 41 HB3 0.05 0.14 0.07 -0.04 1.79 2.00 1xwbB1 LYS 41 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.37 1xwbB1 LYS 41 HG3 0.04 0.01 -0.14 -0.04 1.46 1.34 1xwbB1 LYS 41 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 1xwbB1 LYS 41 HD3 0.02 0.00 -0.00 -0.04 1.68 1.67 1xwbB1 LYS 41 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.89 1xwbB1 LYS 41 HE3 0.05 0.02 -0.05 -0.04 2.99 2.97 1xwbB1 LEU 42 H 0.06 0.44 -0.15 -0.55 8.37 8.18 1xwbB1 LEU 42 HA 0.05 0.03 0.45 -0.75 4.35 4.12 1xwbB1 LEU 42 HB2 0.08 0.14 0.16 -0.04 1.64 1.98 1xwbB1 LEU 42 HB3 0.06 -0.01 -0.14 -0.04 1.64 1.50 1xwbB1 LEU 42 HG 0.06 -0.03 -0.05 -0.04 1.64 1.57 1xwbB1 LEU 42 HD13 0.35 0.03 -0.15 -0.04 0.93 1.12 1xwbB1 LEU 42 HD23 0.15 -0.01 -0.12 -0.04 0.89 0.87 1xwbB1 VAL 43 H 0.02 0.56 -0.09 -0.55 8.24 8.18 1xwbB1 VAL 43 HA 0.01 0.04 0.46 -0.75 4.13 3.88 1xwbB1 VAL 43 HB 0.00 0.10 0.18 -0.04 2.12 2.36 1xwbB1 VAL 43 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.85 1xwbB1 VAL 43 HG23 -0.02 0.02 0.02 -0.04 0.95 0.93 1xwbB1 GLU 44 H 0.01 0.50 -0.19 -0.55 8.60 8.38 1xwbB1 GLU 44 HA -0.01 0.01 0.41 -0.75 4.29 3.94 1xwbB1 GLU 44 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 1xwbB1 GLU 44 HB3 0.01 0.14 0.21 -0.04 1.99 2.31 1xwbB1 GLU 44 HG2 -0.04 -0.04 -0.03 -0.04 2.34 2.20 1xwbB1 GLU 44 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 1xwbB1 LEU 45 H 0.04 0.53 -0.21 -0.55 8.37 8.19 1xwbB1 LEU 45 HA 0.05 -0.02 0.36 -0.75 4.35 3.99 1xwbB1 LEU 45 HB2 0.10 0.08 0.08 -0.04 1.64 1.86 1xwbB1 LEU 45 HB3 0.26 -0.03 -0.03 -0.04 1.64 1.80 1xwbB1 LEU 45 HG 0.08 0.10 0.04 -0.04 1.64 1.81 1xwbB1 LEU 45 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.75 1xwbB1 LEU 45 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1xwbB1 SER 46 H 0.05 0.51 -0.25 -0.55 8.46 8.22 1xwbB1 SER 46 HA 0.08 0.03 0.30 -0.75 4.49 4.15 1xwbB1 SER 46 HB2 0.03 -0.03 -0.09 -0.04 3.95 3.81 1xwbB1 SER 46 HB3 0.03 -0.02 0.02 -0.04 3.93 3.92 1xwbB1 THR 47 H 0.00 0.37 -0.28 -0.55 8.28 7.82 1xwbB1 THR 47 HA -0.01 0.05 0.43 -0.75 4.39 4.11 1xwbB1 THR 47 HB -0.04 0.07 0.20 -0.04 4.32 4.50 1xwbB1 THR 47 HG23 -0.03 -0.03 -0.04 -0.04 1.22 1.08 1xwbB1 GLN 48 H -0.10 0.53 0.03 -0.55 8.47 8.38 1xwbB1 GLN 48 HA -0.21 -0.03 0.34 -0.75 4.36 3.71 1xwbB1 GLN 48 HB2 -0.26 0.02 0.13 -0.04 2.15 1.99 1xwbB1 GLN 48 HB3 -0.51 0.05 0.14 -0.04 2.02 1.67 1xwbB1 GLN 48 HG2 -1.55 0.02 -0.19 -0.04 2.40 0.65 1xwbB1 GLN 48 HG3 -0.45 -0.04 0.03 -0.04 2.39 1.89 1xwbB1 GLN 48 HE21 -0.10 -0.04 -0.03 -0.04 6.97 6.76 1xwbB1 GLN 48 HE22 -0.26 -0.00 -0.02 -0.04 7.69 7.37 1xwbB1 PHE 49 H -0.01 0.54 -0.34 -0.55 8.34 7.98 1xwbB1 PHE 49 HA 0.01 0.10 0.77 -0.75 4.62 4.74 1xwbB1 PHE 49 HB2 0.01 0.16 0.07 -0.04 3.15 3.35 1xwbB1 PHE 49 HB3 0.01 -0.09 0.14 -0.04 3.06 3.08 1xwbB1 PHE 49 HD2 0.01 0.07 -0.02 -0.04 7.28 7.30 1xwbB1 PHE 49 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.28 1xwbB1 PHE 49 HZ 0.00 -0.04 -0.04 -0.04 7.32 7.20 1xwbB1 ALA 50 H 0.03 0.45 -0.29 -0.55 8.40 8.04 1xwbB1 ALA 50 HA 0.06 0.23 0.47 -0.75 4.34 4.35 1xwbB1 ALA 50 HB3 0.02 -0.01 0.18 -0.04 1.41 1.56 1xwbB1 ASP 51 H 0.05 0.08 -0.19 -0.55 8.40 7.80 1xwbB1 ASP 51 HA 0.03 0.05 0.38 -0.75 4.63 4.34 1xwbB1 ASP 51 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 1xwbB1 ASP 51 HB3 0.03 -0.00 0.05 -0.04 2.70 2.74 1xwbB1 ASN 52 H 0.09 0.33 -0.33 -0.55 8.53 8.07 1xwbB1 ASN 52 HA 0.03 0.21 1.02 -0.75 4.76 5.27 1xwbB1 ASN 52 HB2 0.06 0.03 0.04 -0.04 2.88 2.97 1xwbB1 ASN 52 HB3 0.02 -0.06 0.15 -0.04 2.79 2.85 1xwbB1 ASN 52 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.91 1xwbB1 ASN 52 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 1xwbB1 VAL 53 H 0.07 0.44 0.15 -0.55 8.24 8.35 1xwbB1 VAL 53 HA 0.03 0.33 1.08 -0.75 4.13 4.82 1xwbB1 VAL 53 HB 0.11 0.07 0.01 -0.04 2.12 2.27 1xwbB1 VAL 53 HG13 0.06 -0.04 -0.26 -0.04 0.97 0.69 1xwbB1 VAL 53 HG23 -0.01 -0.04 -0.17 -0.04 0.95 0.69 1xwbB1 VAL 54 H 0.02 0.77 0.33 -0.55 8.24 8.81 1xwbB1 VAL 54 HA 0.01 0.19 0.87 -0.75 4.13 4.45 1xwbB1 VAL 54 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1xwbB1 VAL 54 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.66 1xwbB1 VAL 54 HG23 -0.01 0.02 -0.11 -0.04 0.95 0.80 1xwbB1 VAL 55 H 0.01 0.30 0.07 -0.55 8.24 8.07 1xwbB1 VAL 55 HA -0.04 0.28 1.01 -0.75 4.13 4.63 1xwbB1 VAL 55 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 1xwbB1 VAL 55 HG13 -0.00 -0.02 -0.15 -0.04 0.97 0.75 1xwbB1 VAL 55 HG23 0.04 0.03 -0.19 -0.04 0.95 0.78 1xwbB1 LEU 56 H -0.09 0.50 0.27 -0.55 8.37 8.50 1xwbB1 LEU 56 HA 0.01 0.31 1.08 -0.75 4.35 5.00 1xwbB1 LEU 56 HB2 -0.14 -0.07 0.11 -0.04 1.64 1.50 1xwbB1 LEU 56 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 1xwbB1 LEU 56 HG -0.04 -0.07 -0.10 -0.04 1.64 1.39 1xwbB1 LEU 56 HD13 0.02 0.03 -0.24 -0.04 0.93 0.70 1xwbB1 LEU 56 HD23 -0.06 0.02 -0.20 -0.04 0.89 0.60 1xwbB1 LYS 57 H -0.08 0.62 0.16 -0.55 8.42 8.56 1xwbB1 LYS 57 HA -0.19 0.19 0.68 -0.75 4.32 4.25 1xwbB1 LYS 57 HB2 -0.15 0.04 -0.10 -0.04 1.87 1.62 1xwbB1 LYS 57 HB3 -0.18 -0.07 -0.00 -0.04 1.79 1.49 1xwbB1 LYS 57 HG2 -0.28 -0.12 -0.21 -0.04 1.46 0.80 1xwbB1 LYS 57 HG3 -0.23 0.12 -0.05 -0.04 1.46 1.26 1xwbB1 LYS 57 HD2 -0.29 0.04 -0.10 -0.04 1.69 1.29 1xwbB1 LYS 57 HD3 -0.29 0.02 -0.12 -0.04 1.68 1.26 1xwbB1 LYS 57 HE2 -1.16 -0.08 -0.14 -0.04 2.99 1.56 1xwbB1 LYS 57 HE3 -1.13 0.02 -0.11 -0.04 2.99 1.74 1xwbB1 VAL 58 H -0.29 0.62 0.13 -0.55 8.24 8.16 1xwbB1 VAL 58 HA -0.14 0.18 0.88 -0.75 4.13 4.30 1xwbB1 VAL 58 HB -0.73 -0.04 0.07 -0.04 2.12 1.38 1xwbB1 VAL 58 HG13 0.11 -0.02 -0.23 -0.04 0.97 0.79 1xwbB1 VAL 58 HG23 -0.48 0.03 -0.22 -0.04 0.95 0.24 1xwbB1 ASP 59 H -0.07 0.29 -0.01 -0.55 8.40 8.07 1xwbB1 ASP 59 HA 0.07 0.24 0.74 -0.75 4.63 4.92 1xwbB1 ASP 59 HB2 -0.05 0.10 0.07 -0.04 2.71 2.80 1xwbB1 ASP 59 HB3 -0.01 0.01 0.19 -0.04 2.70 2.85 1xwbB1 VAL 60 H 0.07 0.60 0.33 -0.55 8.24 8.69 1xwbB1 VAL 60 HA 0.11 0.06 0.26 -0.75 4.13 3.80 1xwbB1 VAL 60 HB 0.09 0.03 -0.02 -0.04 2.12 2.18 1xwbB1 VAL 60 HG13 0.14 0.02 0.00 -0.04 0.97 1.10 1xwbB1 VAL 60 HG23 0.08 0.06 -0.09 -0.04 0.95 0.95 1xwbB1 ASP 61 H 0.07 0.06 -0.20 -0.55 8.40 7.78 1xwbB1 ASP 61 HA 0.12 0.12 0.46 -0.75 4.63 4.57 1xwbB1 ASP 61 HB2 0.07 -0.01 0.03 -0.04 2.71 2.76 1xwbB1 ASP 61 HB3 0.10 0.08 0.03 -0.04 2.70 2.88 1xwbB1 GLU 62 H 0.04 0.23 -0.30 -0.55 8.60 8.02 1xwbB1 GLU 62 HA 0.03 0.17 0.67 -0.75 4.29 4.41 1xwbB1 GLU 62 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 1xwbB1 GLU 62 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1xwbB1 GLU 62 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1xwbB1 GLU 62 HG3 0.02 -0.17 -0.05 -0.04 2.34 2.10 1xwbB1 CYS 63 H 0.05 0.33 -0.12 -0.55 8.50 8.21 1xwbB1 CYS 63 HA 0.04 0.18 0.87 -0.75 4.58 4.92 1xwbB1 CYS 63 HB2 0.06 0.01 0.00 -0.04 2.97 3.00 1xwbB1 CYS 63 HB3 0.06 -0.17 0.01 -0.04 2.97 2.82 1xwbB1 GLU 64 H 0.05 0.30 -0.18 -0.55 8.60 8.23 1xwbB1 GLU 64 HA 0.06 0.14 0.36 -0.75 4.29 4.09 1xwbB1 GLU 64 HB2 0.04 -0.03 0.04 -0.04 2.09 2.09 1xwbB1 GLU 64 HB3 0.04 0.02 0.02 -0.04 1.99 2.03 1xwbB1 GLU 64 HG2 0.06 0.18 0.04 -0.04 2.34 2.58 1xwbB1 GLU 64 HG3 0.04 0.05 -0.03 -0.04 2.34 2.36 1xwbB1 ASP 65 H 0.05 0.09 -0.22 -0.55 8.40 7.77 1xwbB1 ASP 65 HA 0.04 0.15 0.49 -0.75 4.63 4.56 1xwbB1 ASP 65 HB2 0.05 0.06 0.01 -0.04 2.71 2.78 1xwbB1 ASP 65 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 1xwbB1 ILE 66 H 0.10 0.21 -0.25 -0.55 8.25 7.77 1xwbB1 ILE 66 HA 0.22 0.11 0.46 -0.75 4.18 4.22 1xwbB1 ILE 66 HB 0.18 0.11 0.00 -0.04 1.89 2.14 1xwbB1 ILE 66 HG23 0.30 0.02 -0.16 -0.04 0.93 1.05 1xwbB1 ALA 67 H 0.13 0.39 -0.09 -0.55 8.40 8.28 1xwbB1 ALA 67 HA -0.17 0.03 0.47 -0.75 4.34 3.92 1xwbB1 ALA 67 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1xwbB1 MET 68 H 0.04 0.46 -0.23 -0.55 8.47 8.19 1xwbB1 MET 68 HA -0.01 0.08 0.43 -0.75 4.52 4.26 1xwbB1 MET 68 HB2 0.03 0.06 0.17 -0.04 2.15 2.36 1xwbB1 MET 68 HB3 0.01 0.01 -0.04 -0.04 2.03 1.96 1xwbB1 MET 68 HG2 0.00 0.00 0.04 -0.04 2.63 2.63 1xwbB1 MET 68 HG3 0.02 0.02 0.04 -0.04 2.56 2.60 1xwbB1 MET 68 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1xwbB1 GLU 69 H 0.07 0.32 -0.20 -0.55 8.60 8.24 1xwbB1 GLU 69 HA -0.04 0.04 0.44 -0.75 4.29 3.98 1xwbB1 GLU 69 HB2 0.04 0.02 0.15 -0.04 2.09 2.26 1xwbB1 GLU 69 HB3 0.18 0.02 0.18 -0.04 1.99 2.33 1xwbB1 GLU 69 HG2 -0.39 0.05 -0.20 -0.04 2.34 1.77 1xwbB1 GLU 69 HG3 -0.10 -0.01 0.04 -0.04 2.34 2.22 1xwbB1 TYR 70 H 0.15 0.38 -0.34 -0.55 8.29 7.94 1xwbB1 TYR 70 HA -0.04 0.16 0.64 -0.75 4.56 4.57 1xwbB1 TYR 70 HB2 -0.34 0.05 0.07 -0.04 3.06 2.80 1xwbB1 TYR 70 HB3 -0.21 -0.04 0.04 -0.04 2.98 2.72 1xwbB1 TYR 70 HD2 0.11 0.13 -0.01 -0.04 7.15 7.34 1xwbB1 TYR 70 HE2 0.09 -0.04 -0.08 -0.04 6.85 6.79 1xwbB1 ASN 71 H -0.03 0.23 -0.54 -0.55 8.53 7.64 1xwbB1 ASN 71 HA -0.04 0.04 0.30 -0.75 4.76 4.31 1xwbB1 ASN 71 HB2 -0.03 0.04 -0.11 -0.04 2.88 2.73 1xwbB1 ASN 71 HB3 -0.03 0.08 0.03 -0.04 2.79 2.84 1xwbB1 ASN 71 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 1xwbB1 ASN 71 HD22 -0.01 0.00 0.02 -0.04 7.74 7.71 1xwbB1 ILE 72 H -0.17 0.42 -0.08 -0.55 8.25 7.88 1xwbB1 ILE 72 HA -0.18 0.04 0.50 -0.75 4.18 3.79 1xwbB1 ILE 72 HB -0.23 -0.04 0.02 -0.04 1.89 1.59 1xwbB1 ILE 72 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 1xwbB1 SER 73 H -0.05 -0.04 0.18 -0.55 8.46 8.00 1xwbB1 SER 73 HA 0.01 0.11 0.40 -0.75 4.49 4.25 1xwbB1 SER 73 HB2 0.01 -0.04 0.00 -0.04 3.95 3.88 1xwbB1 SER 73 HB3 -0.01 0.13 -0.11 -0.04 3.93 3.90 1xwbB1 SER 74 H -0.01 0.04 0.16 -0.55 8.46 8.11 1xwbB1 SER 74 HA 0.05 0.18 0.86 -0.75 4.49 4.83 1xwbB1 SER 74 HB2 0.03 0.04 0.02 -0.04 3.95 4.00 1xwbB1 SER 74 HB3 0.02 -0.01 0.03 -0.04 3.93 3.94 1xwbB1 MET 75 H 0.04 0.24 0.11 -0.55 8.47 8.31 1xwbB1 MET 75 HA -0.13 0.11 0.78 -0.75 4.52 4.53 1xwbB1 MET 75 HB2 -0.12 0.00 0.05 -0.04 2.15 2.04 1xwbB1 MET 75 HB3 -0.40 -0.05 -0.03 -0.04 2.03 1.51 1xwbB1 MET 75 HG2 0.10 0.07 -0.40 -0.04 2.63 2.35 1xwbB1 MET 75 HG3 -0.34 -0.06 -0.17 -0.04 2.56 1.95 1xwbB1 MET 75 HE3 -0.28 -0.02 -0.35 -0.04 2.10 1.41 1xwbB1 PRO 76 HA -0.25 0.14 0.46 -0.51 4.44 4.27 1xwbB1 PRO 76 HB2 -0.66 0.16 -0.12 -0.04 2.28 1.62 1xwbB1 PRO 76 HB3 -0.31 -0.05 0.06 -0.04 2.02 1.68 1xwbB1 PRO 76 HG2 0.00 0.16 -0.35 -0.04 2.03 1.80 1xwbB1 PRO 76 HG3 0.03 0.04 -0.18 -0.04 2.03 1.87 1xwbB1 PRO 76 HD2 0.01 -0.03 0.26 -0.04 3.68 3.87 1xwbB1 PRO 76 HD3 -0.11 -0.03 -0.02 -0.04 3.65 3.45 1xwbB1 THR 77 H -0.21 0.27 0.27 -0.55 8.28 8.07 1xwbB1 THR 77 HA -0.17 0.25 0.94 -0.75 4.39 4.65 1xwbB1 THR 77 HB -0.08 -0.11 0.14 -0.04 4.32 4.23 1xwbB1 THR 77 HG23 -0.04 0.02 -0.17 -0.04 1.22 0.99 1xwbB1 PHE 78 H -0.28 0.67 0.30 -0.55 8.34 8.48 1xwbB1 PHE 78 HA -0.28 0.39 1.07 -0.75 4.62 5.04 1xwbB1 PHE 78 HB2 -0.85 -0.05 0.10 -0.04 3.15 2.30 1xwbB1 PHE 78 HB3 -0.71 0.05 -0.02 -0.04 3.06 2.33 1xwbB1 PHE 78 HD2 -0.39 0.09 -0.11 -0.04 7.28 6.83 1xwbB1 PHE 78 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1xwbB1 PHE 78 HZ 0.04 -0.04 -0.15 -0.04 7.32 7.13 1xwbB1 VAL 79 H -0.21 0.47 0.29 -0.55 8.24 8.24 1xwbB1 VAL 79 HA 0.08 0.24 1.03 -0.75 4.13 4.72 1xwbB1 VAL 79 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 1xwbB1 VAL 79 HG13 0.20 0.02 -0.07 -0.04 0.97 1.09 1xwbB1 VAL 79 HG23 0.17 -0.00 -0.15 -0.04 0.95 0.93 1xwbB1 PHE 80 H 0.30 0.71 0.35 -0.55 8.34 9.15 1xwbB1 PHE 80 HA 0.03 0.39 1.13 -0.75 4.62 5.42 1xwbB1 PHE 80 HB2 0.05 -0.18 0.21 -0.04 3.15 3.20 1xwbB1 PHE 80 HB3 0.03 0.10 0.03 -0.04 3.06 3.18 1xwbB1 PHE 80 HD2 0.04 0.09 -0.24 -0.04 7.28 7.13 1xwbB1 PHE 80 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.12 1xwbB1 PHE 80 HZ -0.03 -0.05 -0.09 -0.04 7.32 7.11 1xwbB1 LEU 81 H 0.08 0.79 0.45 -0.55 8.37 9.15 1xwbB1 LEU 81 HA 0.10 0.29 1.10 -0.75 4.35 5.09 1xwbB1 LEU 81 HB2 0.05 -0.02 0.05 -0.04 1.64 1.67 1xwbB1 LEU 81 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.59 1xwbB1 LEU 81 HG 0.08 -0.04 -0.32 -0.04 1.64 1.32 1xwbB1 LEU 81 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.93 1xwbB1 LEU 81 HD23 0.15 0.06 -0.18 -0.04 0.89 0.88 1xwbB1 LYS 82 H 0.06 0.50 0.21 -0.55 8.42 8.63 1xwbB1 LYS 82 HA 0.04 0.25 0.62 -0.75 4.32 4.47 1xwbB1 LYS 82 HB2 0.05 -0.00 -0.19 -0.04 1.87 1.69 1xwbB1 LYS 82 HB3 0.04 -0.04 0.05 -0.04 1.79 1.80 1xwbB1 LYS 82 HG2 0.02 -0.04 -0.16 -0.04 1.46 1.24 1xwbB1 LYS 82 HG3 0.02 0.18 -0.29 -0.04 1.46 1.33 1xwbB1 LYS 82 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 1xwbB1 LYS 82 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1xwbB1 LYS 82 HE2 0.01 -0.11 -0.00 -0.04 2.99 2.85 1xwbB1 LYS 82 HE3 0.01 0.20 0.02 -0.04 2.99 3.19 1xwbB1 ASN 83 H 0.02 0.34 0.13 -0.55 8.53 8.47 1xwbB1 ASN 83 HA 0.02 0.11 0.38 -0.75 4.76 4.52 1xwbB1 ASN 83 HB2 0.02 0.12 -0.22 -0.04 2.88 2.76 1xwbB1 ASN 83 HB3 0.01 -0.03 0.23 -0.04 2.79 2.96 1xwbB1 ASN 83 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1xwbB1 ASN 83 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1xwbB1 GLY 84 H 0.03 0.07 -0.17 -0.55 8.43 7.82 1xwbB1 GLY 84 HA2 0.03 -0.03 0.25 -0.51 4.01 3.74 1xwbB1 GLY 84 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 1xwbB1 VAL 85 H 0.04 0.40 -0.41 -0.55 8.24 7.71 1xwbB1 VAL 85 HA 0.04 0.12 0.73 -0.75 4.13 4.26 1xwbB1 VAL 85 HB 0.03 0.22 0.08 -0.04 2.12 2.41 1xwbB1 VAL 85 HG13 0.04 -0.04 -0.36 -0.04 0.97 0.57 1xwbB1 VAL 85 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 1xwbB1 LYS 86 H 0.05 0.16 0.12 -0.55 8.42 8.20 1xwbB1 LYS 86 HA 0.11 0.17 0.83 -0.75 4.32 4.67 1xwbB1 LYS 86 HB2 0.08 -0.02 0.10 -0.04 1.87 1.98 1xwbB1 LYS 86 HB3 0.07 -0.01 0.17 -0.04 1.79 1.98 1xwbB1 LYS 86 HG2 0.12 -0.01 -0.22 -0.04 1.46 1.30 1xwbB1 LYS 86 HG3 0.14 0.02 0.01 -0.04 1.46 1.59 1xwbB1 LYS 86 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.72 1xwbB1 LYS 86 HD3 0.07 -0.01 -0.03 -0.04 1.68 1.67 1xwbB1 LYS 86 HE2 0.12 -0.03 -0.18 -0.04 2.99 2.85 1xwbB1 LYS 86 HE3 0.14 -0.02 -0.03 -0.04 2.99 3.04 1xwbB1 VAL 87 H 0.12 0.47 0.28 -0.55 8.24 8.56 1xwbB1 VAL 87 HA 0.05 0.04 0.45 -0.75 4.13 3.92 1xwbB1 VAL 87 HB 0.16 -0.06 0.05 -0.04 2.12 2.23 1xwbB1 VAL 87 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.76 1xwbB1 VAL 87 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 1xwbB1 GLU 88 H 0.22 0.32 0.20 -0.55 8.60 8.79 1xwbB1 GLU 88 HA 0.12 0.12 0.62 -0.75 4.29 4.39 1xwbB1 GLU 88 HB2 -0.04 0.15 -0.28 -0.04 2.09 1.87 1xwbB1 GLU 88 HB3 -0.11 -0.06 -0.10 -0.04 1.99 1.69 1xwbB1 GLU 88 HG2 -0.02 -0.02 -0.10 -0.04 2.34 2.15 1xwbB1 GLU 88 HG3 0.33 -0.04 -0.19 -0.04 2.34 2.40 1xwbB1 GLU 89 H 0.20 0.28 0.18 -0.55 8.60 8.71 1xwbB1 GLU 89 HA 0.24 0.30 0.52 -0.75 4.29 4.59 1xwbB1 GLU 89 HB2 0.15 0.03 0.17 -0.04 2.09 2.40 1xwbB1 GLU 89 HB3 0.13 -0.03 0.10 -0.04 1.99 2.15 1xwbB1 GLU 89 HG2 0.09 -0.07 -0.22 -0.04 2.34 2.10 1xwbB1 GLU 89 HG3 0.07 0.07 0.03 -0.04 2.34 2.47 1xwbB1 PHE 90 H -0.03 0.57 0.32 -0.55 8.34 8.64 1xwbB1 PHE 90 HA 0.11 0.08 0.46 -0.75 4.62 4.52 1xwbB1 PHE 90 HB2 0.11 0.01 0.17 -0.04 3.15 3.39 1xwbB1 PHE 90 HB3 0.12 0.09 -0.05 -0.04 3.06 3.18 1xwbB1 PHE 90 HD2 0.19 0.11 -0.35 -0.04 7.28 7.19 1xwbB1 PHE 90 HE2 0.20 0.03 -0.19 -0.04 7.38 7.37 1xwbB1 PHE 90 HZ -0.05 -0.03 -0.14 -0.04 7.32 7.06 1xwbB1 ALA 91 H 0.28 0.16 0.20 -0.55 8.40 8.49 1xwbB1 ALA 91 HA 0.07 0.27 0.99 -0.75 4.34 4.92 1xwbB1 ALA 91 HB3 0.08 -0.02 0.01 -0.04 1.41 1.44 1xwbB1 GLY 92 H 0.10 0.52 0.04 -0.55 8.43 8.54 1xwbB1 GLY 92 HA2 0.12 -0.01 0.33 -0.51 4.01 3.94 1xwbB1 GLY 92 HA3 0.19 0.17 0.74 -0.51 4.01 4.60 1xwbB1 ALA 93 H 0.13 0.15 0.05 -0.55 8.40 8.19 1xwbB1 ALA 93 HA 0.33 0.18 0.51 -0.75 4.34 4.61 1xwbB1 ALA 93 HB3 0.10 -0.00 0.09 -0.04 1.41 1.55 1xwbB1 ASN 94 H 0.39 0.55 -0.41 -0.55 8.53 8.51 1xwbB1 ASN 94 HA 0.06 0.10 0.61 -0.75 4.76 4.78 1xwbB1 ASN 94 HB2 0.04 0.08 -0.09 -0.04 2.88 2.87 1xwbB1 ASN 94 HB3 -0.10 0.06 0.07 -0.04 2.79 2.78 1xwbB1 ASN 94 HD21 -0.13 0.03 -0.02 -0.04 7.03 6.88 1xwbB1 ASN 94 HD22 -0.18 0.10 -0.02 -0.04 7.74 7.60 1xwbB1 ALA 95 H 0.05 0.33 0.10 -0.55 8.40 8.34 1xwbB1 ALA 95 HA 0.02 0.11 0.28 -0.75 4.34 3.99 1xwbB1 ALA 95 HB3 0.03 0.03 0.05 -0.04 1.41 1.49 1xwbB1 LYS 96 H -0.00 0.10 -0.10 -0.55 8.42 7.87 1xwbB1 LYS 96 HA -0.01 0.12 0.37 -0.75 4.32 4.05 1xwbB1 LYS 96 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 1xwbB1 LYS 96 HB3 -0.03 0.07 -0.07 -0.04 1.79 1.72 1xwbB1 LYS 96 HG2 -0.00 0.03 0.01 -0.04 1.46 1.45 1xwbB1 LYS 96 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1xwbB1 LYS 96 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1xwbB1 LYS 96 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1xwbB1 LYS 96 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1xwbB1 LYS 96 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1xwbB1 ARG 97 H -0.09 0.06 -0.26 -0.55 8.46 7.62 1xwbB1 ARG 97 HA -0.14 0.07 0.39 -0.75 4.34 3.91 1xwbB1 ARG 97 HB2 -0.26 -0.05 0.04 -0.04 1.90 1.58 1xwbB1 ARG 97 HB3 -0.55 0.10 -0.00 -0.04 1.80 1.30 1xwbB1 ARG 97 HG2 -0.40 0.02 -0.09 -0.04 1.67 1.15 1xwbB1 ARG 97 HG3 -0.27 0.01 -0.01 -0.04 1.67 1.36 1xwbB1 ARG 97 HD2 -0.44 -0.02 -0.03 -0.04 3.22 2.70 1xwbB1 ARG 97 HD3 -1.55 0.01 -0.08 -0.04 3.22 1.56 1xwbB1 LEU 98 H 0.03 0.51 -0.23 -0.55 8.37 8.14 1xwbB1 LEU 98 HA 0.31 0.03 0.34 -0.75 4.35 4.28 1xwbB1 LEU 98 HB2 -0.16 -0.01 -0.01 -0.04 1.64 1.43 1xwbB1 LEU 98 HB3 -0.03 0.18 0.12 -0.04 1.64 1.87 1xwbB1 LEU 98 HG -0.04 0.03 -0.30 -0.04 1.64 1.29 1xwbB1 LEU 98 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1xwbB1 LEU 98 HD23 -0.32 -0.02 -0.12 -0.04 0.89 0.38 1xwbB1 GLU 99 H 0.00 0.38 -0.32 -0.55 8.60 8.12 1xwbB1 GLU 99 HA 0.02 0.06 0.36 -0.75 4.29 3.98 1xwbB1 GLU 99 HB2 0.04 0.06 0.09 -0.04 2.09 2.23 1xwbB1 GLU 99 HB3 0.01 0.06 0.10 -0.04 1.99 2.13 1xwbB1 GLU 99 HG2 0.08 -0.02 -0.07 -0.04 2.34 2.29 1xwbB1 GLU 99 HG3 0.16 0.00 0.00 -0.04 2.34 2.46 1xwbB1 ASP 100 H -0.05 0.58 0.00 -0.55 8.40 8.38 1xwbB1 ASP 100 HA -0.06 0.03 0.44 -0.75 4.63 4.29 1xwbB1 ASP 100 HB2 -0.09 0.03 0.09 -0.04 2.71 2.70 1xwbB1 ASP 100 HB3 -0.08 -0.00 -0.03 -0.04 2.70 2.55 1xwbB1 VAL 101 H -0.13 0.48 -0.31 -0.55 8.24 7.73 1xwbB1 VAL 101 HA -0.21 0.07 0.44 -0.75 4.13 3.68 1xwbB1 VAL 101 HB -0.57 0.11 0.00 -0.04 2.12 1.62 1xwbB1 VAL 101 HG13 -0.85 -0.01 -0.15 -0.04 0.97 -0.07 1xwbB1 VAL 101 HG23 -0.18 0.06 -0.04 -0.04 0.95 0.75 1xwbB1 ILE 102 H -0.13 0.29 -0.27 -0.55 8.25 7.59 1xwbB1 ILE 102 HA -0.09 0.07 0.37 -0.75 4.18 3.77 1xwbB1 ILE 102 HB -0.13 0.06 0.15 -0.04 1.89 1.94 1xwbB1 ILE 102 HG23 -0.40 -0.00 -0.22 -0.04 0.93 0.26 1xwbB1 LYS 103 H -0.19 0.64 -0.00 -0.55 8.42 8.32 1xwbB1 LYS 103 HA -0.30 0.03 0.42 -0.75 4.32 3.71 1xwbB1 LYS 103 HB2 -0.09 0.03 0.10 -0.04 1.87 1.87 1xwbB1 LYS 103 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 1xwbB1 LYS 103 HG2 -0.16 -0.02 0.02 -0.04 1.46 1.26 1xwbB1 LYS 103 HG3 -0.09 0.14 0.05 -0.04 1.46 1.52 1xwbB1 LYS 103 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 1xwbB1 LYS 103 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.66 1xwbB1 LYS 103 HE2 0.19 -0.01 -0.03 -0.04 2.99 3.11 1xwbB1 LYS 103 HE3 0.29 0.01 -0.03 -0.04 2.99 3.21 1xwbB1 ALA 104 H -0.13 0.25 -0.62 -0.55 8.40 7.35 1xwbB1 ALA 104 HA -0.07 0.04 0.45 -0.75 4.34 4.01 1xwbB1 ALA 104 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 1xwbB1 ASN 105 H -0.11 0.31 -0.40 -0.55 8.53 7.79 1xwbB1 ASN 105 HA -0.04 0.17 0.88 -0.75 4.76 5.01 1xwbB1 ASN 105 HB2 -0.06 0.04 0.04 -0.04 2.88 2.87 1xwbB1 ASN 105 HB3 -0.02 -0.08 0.14 -0.04 2.79 2.80 1xwbB1 ASN 105 HD21 -0.12 -0.11 -0.11 -0.04 7.03 6.65 1xwbB1 ASN 105 HD22 -0.16 0.73 0.04 -0.04 7.74 8.31 1xwbB1 ILE 106 H -0.09 0.28 -0.24 -0.55 8.25 7.64 1xwbB1 ILE 106 HA -0.03 0.22 0.71 -0.75 4.18 4.31 1xwbB1 ILE 106 HB -0.05 -0.05 0.05 -0.04 1.89 1.79 1xwbB1 ILE 106 HG23 -0.16 0.08 -0.10 -0.04 0.93 0.70