============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 -37.360 111.503 236.819 -99.200 -91.000 TRP 13 1.040 -33.498 90.767 230.492 -99.200 -91.000 TRP6 13 1.020 -32.593 89.628 228.630 -99.200 -91.000 HIS 38 0.900 -43.640 99.048 229.638 -99.200 -91.000 TRP 42 1.040 -41.919 108.155 226.130 -99.200 -91.000 TRP6 42 1.020 -40.763 106.406 225.050 -99.200 -91.000 PHE 51 1.000 -32.218 93.755 227.017 -99.200 -91.000 TYR 72 0.840 -43.375 87.736 205.546 -99.200 -91.000 TYR 75 0.840 -33.694 95.198 193.974 -99.200 -91.000 TYR 78 0.840 -25.986 90.915 191.858 -99.200 -91.000 HIS 94 0.900 -34.789 80.345 207.454 -99.200 -91.000 HIS 101 0.900 -40.632 92.041 207.602 -99.200 -91.000 PHE 117 1.000 -34.875 92.977 214.989 -99.200 -91.000 TYR 123 0.840 -34.233 82.747 221.757 -99.200 -91.000 HIS 128 0.900 -36.226 81.608 228.151 -99.200 -91.000 HIS 130 0.900 -32.266 84.290 226.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wh2N1 MET 1 HA 0.01 -0.04 0.11 -0.75 4.52 3.85 2wh2N1 MET 1 HB2 0.01 -0.02 0.08 -0.04 2.15 2.18 2wh2N1 MET 1 HB3 0.01 -0.02 0.04 -0.04 2.03 2.02 2wh2N1 MET 1 HG2 0.01 -0.02 -0.02 -0.04 2.63 2.55 2wh2N1 MET 1 HG3 0.01 0.02 -0.16 -0.04 2.56 2.38 2wh2N1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.04 2wh2N1 LYS 2 H 0.02 0.28 0.05 -0.55 8.42 8.21 2wh2N1 LYS 2 HA 0.01 0.08 0.84 -0.75 4.32 4.49 2wh2N1 LYS 2 HB2 0.00 -0.04 0.01 -0.04 1.87 1.79 2wh2N1 LYS 2 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2wh2N1 LYS 2 HG2 -0.02 0.15 -0.11 -0.04 1.46 1.44 2wh2N1 LYS 2 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2wh2N1 LYS 2 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 2wh2N1 LYS 2 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 2wh2N1 LYS 2 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2wh2N1 LYS 2 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 2wh2N1 THR 3 H 0.01 0.10 0.10 -0.55 8.28 7.93 2wh2N1 THR 3 HA 0.05 -0.02 0.32 -0.75 4.39 3.99 2wh2N1 THR 3 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 2wh2N1 THR 3 HG23 0.06 0.07 -0.05 -0.04 1.22 1.26 2wh2N1 TYR 4 H 0.17 0.01 0.16 -0.55 8.29 8.08 2wh2N1 TYR 4 HA -0.00 0.04 0.38 -0.75 4.56 4.22 2wh2N1 TYR 4 HB2 0.01 -0.03 0.12 -0.04 3.06 3.13 2wh2N1 TYR 4 HB3 0.01 0.00 0.07 -0.04 2.98 3.03 2wh2N1 TYR 4 HD2 0.01 0.03 -0.09 -0.04 7.15 7.06 2wh2N1 TYR 4 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.71 2wh2N1 VAL 5 H -0.95 0.15 0.14 -0.55 8.24 7.03 2wh2N1 VAL 5 HA -0.36 0.20 0.88 -0.75 4.13 4.09 2wh2N1 VAL 5 HB -0.27 -0.04 0.18 -0.04 2.12 1.94 2wh2N1 VAL 5 HG13 -0.17 0.02 -0.03 -0.04 0.97 0.75 2wh2N1 VAL 5 HG23 -0.14 0.01 -0.14 -0.04 0.95 0.64 2wh2N1 PRO 6 HA 0.02 0.02 0.36 -0.51 4.44 4.34 2wh2N1 PRO 6 HB2 -0.03 -0.01 -0.00 -0.04 2.28 2.19 2wh2N1 PRO 6 HB3 0.10 -0.03 0.16 -0.04 2.02 2.21 2wh2N1 PRO 6 HG2 0.02 0.53 0.08 -0.04 2.03 2.61 2wh2N1 PRO 6 HG3 0.24 -0.06 0.06 -0.04 2.03 2.23 2wh2N1 PRO 6 HD2 -0.17 0.05 0.11 -0.04 3.68 3.63 2wh2N1 PRO 6 HD3 -0.20 0.22 0.03 -0.04 3.65 3.67 2wh2N1 LYS 7 H 0.04 0.27 0.17 -0.55 8.42 8.35 2wh2N1 LYS 7 HA -0.03 0.09 0.51 -0.75 4.32 4.15 2wh2N1 LYS 7 HB2 0.04 -0.05 -0.11 -0.04 1.87 1.70 2wh2N1 LYS 7 HB3 0.01 -0.00 -0.06 -0.04 1.79 1.71 2wh2N1 LYS 7 HG2 -0.03 -0.07 0.09 -0.04 1.46 1.41 2wh2N1 LYS 7 HG3 -0.06 0.52 -0.06 -0.04 1.46 1.82 2wh2N1 LYS 7 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 2wh2N1 LYS 7 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2wh2N1 LYS 7 HE2 0.03 0.16 -0.07 -0.04 2.99 3.07 2wh2N1 LYS 7 HE3 0.07 -0.07 -0.11 -0.04 2.99 2.84 2wh2N1 GLN 8 H 0.00 0.13 0.07 -0.55 8.47 8.13 2wh2N1 GLN 8 HA 0.02 0.06 0.32 -0.75 4.36 4.01 2wh2N1 GLN 8 HB2 0.02 -0.04 0.15 -0.04 2.15 2.23 2wh2N1 GLN 8 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 2wh2N1 GLN 8 HG2 0.01 0.07 0.06 -0.04 2.40 2.50 2wh2N1 GLN 8 HG3 0.00 -0.05 0.11 -0.04 2.39 2.42 2wh2N1 GLN 8 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 2wh2N1 GLN 8 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68 2wh2N1 VAL 9 H 0.05 0.04 0.23 -0.55 8.24 8.01 2wh2N1 VAL 9 HA 0.05 0.06 0.71 -0.75 4.13 4.20 2wh2N1 VAL 9 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 2wh2N1 VAL 9 HG13 0.07 0.04 0.01 -0.04 0.97 1.05 2wh2N1 VAL 9 HG23 0.07 0.10 0.11 -0.04 0.95 1.19 2wh2N1 GLU 10 H 0.06 0.05 0.15 -0.55 8.60 8.32 2wh2N1 GLU 10 HA 0.07 0.15 0.50 -0.75 4.29 4.25 2wh2N1 GLU 10 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 2wh2N1 GLU 10 HB3 0.07 -0.06 0.07 -0.04 1.99 2.03 2wh2N1 GLU 10 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.24 2wh2N1 GLU 10 HG3 0.08 0.13 -0.16 -0.04 2.34 2.36 2wh2N1 PRO 11 HA 0.14 0.06 0.58 -0.51 4.44 4.71 2wh2N1 PRO 11 HB2 0.23 0.04 0.04 -0.04 2.28 2.56 2wh2N1 PRO 11 HB3 0.21 0.09 0.10 -0.04 2.02 2.39 2wh2N1 PRO 11 HG2 0.13 -0.03 0.19 -0.04 2.03 2.28 2wh2N1 PRO 11 HG3 0.15 0.04 0.11 -0.04 2.03 2.28 2wh2N1 PRO 11 HD2 0.10 -0.01 0.23 -0.04 3.68 3.96 2wh2N1 PRO 11 HD3 0.11 0.27 0.25 -0.04 3.65 4.24 2wh2N1 ARG 12 H 0.14 0.14 0.17 -0.55 8.46 8.35 2wh2N1 ARG 12 HA 0.24 0.07 0.66 -0.75 4.34 4.55 2wh2N1 ARG 12 HB2 0.12 -0.00 0.11 -0.04 1.90 2.09 2wh2N1 ARG 12 HB3 0.11 -0.01 0.10 -0.04 1.80 1.96 2wh2N1 ARG 12 HG2 0.12 -0.04 0.07 -0.04 1.67 1.78 2wh2N1 ARG 12 HG3 0.11 0.06 -0.29 -0.04 1.67 1.52 2wh2N1 ARG 12 HD2 0.07 0.07 -0.03 -0.04 3.22 3.28 2wh2N1 ARG 12 HD3 0.07 -0.05 0.01 -0.04 3.22 3.20 2wh2N1 TRP 13 H 0.45 0.06 0.21 -0.55 7.97 8.14 2wh2N1 TRP 13 HA 0.11 0.21 0.80 -0.75 4.62 4.99 2wh2N1 TRP 13 HB2 -0.03 -0.07 -0.02 -0.04 3.23 3.06 2wh2N1 TRP 13 HB3 -0.00 0.04 -0.04 -0.04 3.23 3.18 2wh2N1 TRP 13 HD1 -0.10 -0.00 -0.03 -0.04 7.22 7.05 2wh2N1 TRP 13 HE1 -0.56 0.01 -0.01 -0.04 10.20 9.60 2wh2N1 TRP 13 HE3 0.02 0.02 -0.10 -0.04 7.59 7.48 2wh2N1 TRP 13 HZ2 -0.63 -0.01 -0.02 -0.04 7.44 6.73 2wh2N1 TRP 13 HZ3 0.43 -0.04 -0.11 -0.04 7.13 7.37 2wh2N1 TRP 13 HH2 0.18 -0.02 -0.06 -0.04 7.19 7.25 2wh2N1 VAL 14 H 0.17 0.32 0.19 -0.55 8.24 8.38 2wh2N1 VAL 14 HA 0.09 0.25 0.75 -0.75 4.13 4.47 2wh2N1 VAL 14 HB 0.04 -0.06 0.00 -0.04 2.12 2.06 2wh2N1 VAL 14 HG13 0.02 0.02 -0.00 -0.04 0.97 0.97 2wh2N1 VAL 14 HG23 0.04 0.04 -0.26 -0.04 0.95 0.73 2wh2N1 LEU 15 H 0.03 0.50 0.03 -0.55 8.37 8.39 2wh2N1 LEU 15 HA -0.01 0.24 0.90 -0.75 4.35 4.73 2wh2N1 LEU 15 HB2 -0.03 0.01 -0.21 -0.04 1.64 1.36 2wh2N1 LEU 15 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.55 2wh2N1 LEU 15 HG -0.09 -0.04 -0.01 -0.04 1.64 1.47 2wh2N1 LEU 15 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2wh2N1 LEU 15 HD23 -0.29 0.05 0.06 -0.04 0.89 0.67 2wh2N1 ILE 16 H 0.01 0.73 0.37 -0.55 8.25 8.81 2wh2N1 ILE 16 HA 0.01 0.23 0.88 -0.75 4.18 4.55 2wh2N1 ILE 16 HB 0.01 0.05 -0.16 -0.04 1.89 1.75 2wh2N1 ILE 16 HG12 0.02 -0.17 -0.28 -0.04 1.49 1.01 2wh2N1 ILE 16 HG13 0.01 0.14 0.04 -0.04 1.21 1.36 2wh2N1 ILE 16 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 2wh2N1 ILE 16 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 2wh2N1 ASP 17 H 0.02 0.30 0.10 -0.55 8.40 8.27 2wh2N1 ASP 17 HA 0.04 0.36 1.04 -0.75 4.63 5.32 2wh2N1 ASP 17 HB2 0.04 -0.05 -0.05 -0.04 2.71 2.60 2wh2N1 ASP 17 HB3 0.03 0.01 0.22 -0.04 2.70 2.91 2wh2N1 ALA 18 H 0.03 0.28 -0.05 -0.55 8.40 8.11 2wh2N1 ALA 18 HA 0.02 0.15 0.74 -0.75 4.34 4.49 2wh2N1 ALA 18 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2wh2N1 GLU 19 H 0.03 0.16 -0.68 -0.55 8.60 7.56 2wh2N1 GLU 19 HA 0.03 0.30 0.30 -0.75 4.29 4.16 2wh2N1 GLU 19 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 2wh2N1 GLU 19 HB3 0.04 0.22 0.17 -0.04 1.99 2.37 2wh2N1 GLU 19 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.27 2wh2N1 GLU 19 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 2wh2N1 GLY 20 H 0.02 -0.11 -0.76 -0.55 8.43 7.03 2wh2N1 GLY 20 HA2 0.02 0.35 0.92 -0.51 4.01 4.79 2wh2N1 GLY 20 HA3 0.01 -0.06 0.25 -0.51 4.01 3.70 2wh2N1 LYS 21 H 0.02 0.42 -0.02 -0.55 8.42 8.29 2wh2N1 LYS 21 HA 0.01 0.13 0.63 -0.75 4.32 4.34 2wh2N1 LYS 21 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.79 2wh2N1 LYS 21 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 2wh2N1 LYS 21 HG2 0.02 -0.18 0.09 -0.04 1.46 1.35 2wh2N1 LYS 21 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2wh2N1 LYS 21 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 2wh2N1 LYS 21 HD3 0.01 0.03 -0.03 -0.04 1.68 1.64 2wh2N1 LYS 21 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2wh2N1 LYS 21 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2wh2N1 THR 22 H 0.01 0.14 0.08 -0.55 8.28 7.96 2wh2N1 THR 22 HA 0.02 0.23 0.44 -0.75 4.39 4.32 2wh2N1 THR 22 HB 0.01 -0.12 0.13 -0.04 4.32 4.30 2wh2N1 THR 22 HG23 0.02 0.04 -0.10 -0.04 1.22 1.13 2wh2N1 LEU 23 H 0.03 0.51 0.23 -0.55 8.37 8.59 2wh2N1 LEU 23 HA 0.03 -0.07 0.40 -0.75 4.35 3.95 2wh2N1 LEU 23 HB2 0.05 0.02 0.07 -0.04 1.64 1.73 2wh2N1 LEU 23 HB3 0.04 0.16 0.15 -0.04 1.64 1.95 2wh2N1 LEU 23 HG 0.05 -0.05 -0.31 -0.04 1.64 1.29 2wh2N1 LEU 23 HD13 0.10 0.02 -0.16 -0.04 0.93 0.84 2wh2N1 LEU 23 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.83 2wh2N1 GLY 24 H 0.02 -0.25 0.28 -0.55 8.43 7.93 2wh2N1 GLY 24 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 2wh2N1 GLY 24 HA3 0.01 0.33 0.88 -0.51 4.01 4.72 2wh2N1 ARG 25 H 0.01 0.73 -0.16 -0.55 8.46 8.48 2wh2N1 ARG 25 HA -0.00 0.16 0.70 -0.75 4.34 4.45 2wh2N1 ARG 25 HB2 0.01 0.12 0.10 -0.04 1.90 2.09 2wh2N1 ARG 25 HB3 0.00 -0.00 0.08 -0.04 1.80 1.84 2wh2N1 ARG 25 HG2 0.00 0.01 -0.09 -0.04 1.67 1.56 2wh2N1 ARG 25 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2wh2N1 ARG 25 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 2wh2N1 ARG 25 HD3 -0.00 0.02 0.12 -0.04 3.22 3.31 2wh2N1 LEU 26 H 0.01 -0.16 0.15 -0.55 8.37 7.82 2wh2N1 LEU 26 HA 0.00 0.24 0.67 -0.75 4.35 4.51 2wh2N1 LEU 26 HB2 0.01 0.06 -0.09 -0.04 1.64 1.58 2wh2N1 LEU 26 HB3 0.02 -0.08 -0.03 -0.04 1.64 1.51 2wh2N1 LEU 26 HG 0.02 0.01 -0.53 -0.04 1.64 1.09 2wh2N1 LEU 26 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2wh2N1 LEU 26 HD23 0.02 0.01 -0.12 -0.04 0.89 0.77 2wh2N1 ALA 27 H 0.01 -0.41 0.09 -0.55 8.40 7.54 2wh2N1 ALA 27 HA 0.01 0.13 0.29 -0.75 4.34 4.02 2wh2N1 ALA 27 HB3 0.00 0.05 -0.04 -0.04 1.41 1.38 2wh2N1 THR 28 H -0.01 0.12 -0.43 -0.55 8.28 7.42 2wh2N1 THR 28 HA -0.02 0.11 0.26 -0.75 4.39 3.99 2wh2N1 THR 28 HB -0.02 0.06 0.04 -0.04 4.32 4.37 2wh2N1 THR 28 HG23 -0.01 0.07 -0.31 -0.04 1.22 0.93 2wh2N1 LYS 29 H -0.01 0.15 -0.37 -0.55 8.42 7.64 2wh2N1 LYS 29 HA -0.01 0.01 0.35 -0.75 4.32 3.92 2wh2N1 LYS 29 HB2 -0.00 0.07 0.06 -0.04 1.87 1.96 2wh2N1 LYS 29 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2wh2N1 LYS 29 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.38 2wh2N1 LYS 29 HG3 -0.01 0.02 0.04 -0.04 1.46 1.48 2wh2N1 LYS 29 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 2wh2N1 LYS 29 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2wh2N1 LYS 29 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 2wh2N1 LYS 29 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.91 2wh2N1 ILE 30 H -0.00 0.57 -0.12 -0.55 8.25 8.16 2wh2N1 ILE 30 HA 0.00 -0.01 0.25 -0.75 4.18 3.67 2wh2N1 ILE 30 HB 0.00 0.08 -0.01 -0.04 1.89 1.92 2wh2N1 ILE 30 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.34 2wh2N1 ILE 30 HG13 0.01 0.32 -0.01 -0.04 1.21 1.49 2wh2N1 ILE 30 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2wh2N1 ILE 30 HD13 0.02 -0.05 -0.19 -0.04 0.88 0.62 2wh2N1 ALA 31 H -0.01 0.39 -0.78 -0.55 8.40 7.46 2wh2N1 ALA 31 HA -0.01 0.07 0.51 -0.75 4.34 4.16 2wh2N1 ALA 31 HB3 -0.02 0.07 0.02 -0.04 1.41 1.44 2wh2N1 THR 32 H -0.03 0.43 0.14 -0.55 8.28 8.27 2wh2N1 THR 32 HA -0.10 0.02 0.27 -0.75 4.39 3.82 2wh2N1 THR 32 HB -0.04 -0.04 -0.12 -0.04 4.32 4.08 2wh2N1 THR 32 HG23 -0.11 0.00 0.01 -0.04 1.22 1.08 2wh2N1 LEU 33 H 0.01 0.56 -0.54 -0.55 8.37 7.86 2wh2N1 LEU 33 HA 0.24 -0.10 0.33 -0.75 4.35 4.06 2wh2N1 LEU 33 HB2 0.03 0.18 -0.02 -0.04 1.64 1.79 2wh2N1 LEU 33 HB3 0.03 0.13 -0.13 -0.04 1.64 1.63 2wh2N1 LEU 33 HG 0.11 -0.03 -0.06 -0.04 1.64 1.63 2wh2N1 LEU 33 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2wh2N1 LEU 33 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 2wh2N1 LEU 34 H -0.01 0.34 -0.22 -0.55 8.37 7.93 2wh2N1 LEU 34 HA -0.06 0.19 0.35 -0.75 4.35 4.07 2wh2N1 LEU 34 HB2 -0.02 0.12 0.27 -0.04 1.64 1.96 2wh2N1 LEU 34 HB3 -0.03 -0.10 -0.12 -0.04 1.64 1.35 2wh2N1 LEU 34 HG -0.07 -0.03 -0.18 -0.04 1.64 1.31 2wh2N1 LEU 34 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.60 2wh2N1 LEU 34 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.79 2wh2N1 ARG 35 H -0.03 0.40 -0.35 -0.55 8.46 7.92 2wh2N1 ARG 35 HA 0.09 0.13 0.73 -0.75 4.34 4.53 2wh2N1 ARG 35 HB2 0.31 -0.06 0.11 -0.04 1.90 2.21 2wh2N1 ARG 35 HB3 0.13 -0.02 -0.02 -0.04 1.80 1.84 2wh2N1 ARG 35 HG2 -0.01 0.05 -0.12 -0.04 1.67 1.55 2wh2N1 ARG 35 HG3 -0.10 0.09 -0.08 -0.04 1.67 1.54 2wh2N1 ARG 35 HD2 -0.03 0.03 -0.05 -0.04 3.22 3.12 2wh2N1 ARG 35 HD3 -0.19 -0.04 -0.03 -0.04 3.22 2.93 2wh2N1 GLY 36 H -0.04 0.38 -0.37 -0.55 8.43 7.85 2wh2N1 GLY 36 HA2 -0.64 -0.04 0.45 -0.51 4.01 3.27 2wh2N1 GLY 36 HA3 -0.12 0.17 0.49 -0.51 4.01 4.05 2wh2N1 LYS 37 H -0.38 0.44 -0.12 -0.55 8.42 7.80 2wh2N1 LYS 37 HA -0.86 0.15 0.65 -0.75 4.32 3.52 2wh2N1 LYS 37 HB2 -0.49 0.09 0.04 -0.04 1.87 1.46 2wh2N1 LYS 37 HB3 -0.37 -0.07 0.04 -0.04 1.79 1.34 2wh2N1 LYS 37 HG2 -0.75 -0.05 0.08 -0.04 1.46 0.70 2wh2N1 LYS 37 HG3 -1.98 0.04 0.03 -0.04 1.46 -0.48 2wh2N1 LYS 37 HD2 -0.56 0.04 -0.01 -0.04 1.69 1.12 2wh2N1 LYS 37 HD3 -0.35 -0.04 0.01 -0.04 1.68 1.26 2wh2N1 LYS 37 HE2 -0.44 -0.01 0.00 -0.04 2.99 2.51 2wh2N1 LYS 37 HE3 -0.18 -0.01 0.00 -0.04 2.99 2.76 2wh2N1 HIS 38 H -0.75 -0.02 -0.47 -0.55 8.41 6.63 2wh2N1 HIS 38 HA -0.08 0.19 0.81 -0.75 4.63 4.80 2wh2N1 HIS 38 HB2 -0.02 -0.00 -0.06 -0.04 3.26 3.14 2wh2N1 HIS 38 HB3 -0.05 0.00 -0.05 -0.04 3.20 3.06 2wh2N1 HIS 38 HD2 0.02 0.01 -0.04 -0.04 6.97 6.92 2wh2N1 HIS 38 HE1 -0.01 0.10 0.11 -0.04 7.75 7.91 2wh2N1 ARG 39 H -0.16 0.05 -0.04 -0.55 8.46 7.76 2wh2N1 ARG 39 HA 0.13 0.15 0.59 -0.75 4.34 4.45 2wh2N1 ARG 39 HB2 0.12 -0.06 0.02 -0.04 1.90 1.94 2wh2N1 ARG 39 HB3 0.21 0.02 0.08 -0.04 1.80 2.08 2wh2N1 ARG 39 HG2 -0.09 -0.07 0.12 -0.04 1.67 1.59 2wh2N1 ARG 39 HG3 0.02 0.15 0.18 -0.04 1.67 1.98 2wh2N1 ARG 39 HD2 0.08 0.30 0.07 -0.04 3.22 3.64 2wh2N1 ARG 39 HD3 0.12 -0.11 -0.03 -0.04 3.22 3.15 2wh2N1 PRO 40 HA 0.13 0.11 0.36 -0.51 4.44 4.52 2wh2N1 PRO 40 HB2 0.06 0.02 0.11 -0.04 2.28 2.43 2wh2N1 PRO 40 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 2wh2N1 PRO 40 HG2 0.05 0.01 0.02 -0.04 2.03 2.06 2wh2N1 PRO 40 HG3 0.03 0.02 0.08 -0.04 2.03 2.13 2wh2N1 PRO 40 HD2 0.07 0.03 0.26 -0.04 3.68 4.00 2wh2N1 PRO 40 HD3 0.06 0.25 0.23 -0.04 3.65 4.15 2wh2N1 ASP 41 H 0.14 0.08 -0.88 -0.55 8.40 7.20 2wh2N1 ASP 41 HA 0.22 0.09 0.52 -0.75 4.63 4.71 2wh2N1 ASP 41 HB2 0.13 0.07 0.00 -0.04 2.71 2.87 2wh2N1 ASP 41 HB3 0.17 -0.06 0.14 -0.04 2.70 2.90 2wh2N1 TRP 42 H 0.30 -0.00 -0.73 -0.55 7.97 6.99 2wh2N1 TRP 42 HA -0.02 0.06 0.33 -0.75 4.62 4.23 2wh2N1 TRP 42 HB2 -0.02 0.11 0.04 -0.04 3.23 3.32 2wh2N1 TRP 42 HB3 0.01 -0.04 0.03 -0.04 3.23 3.18 2wh2N1 TRP 42 HD1 -0.01 -0.03 -0.07 -0.04 7.22 7.07 2wh2N1 TRP 42 HE1 -0.02 -0.05 -0.04 -0.04 10.20 10.05 2wh2N1 TRP 42 HE3 -0.06 0.19 0.01 -0.04 7.59 7.68 2wh2N1 TRP 42 HZ2 -0.03 -0.06 -0.02 -0.04 7.44 7.30 2wh2N1 TRP 42 HZ3 -0.07 0.11 -0.17 -0.04 7.13 6.96 2wh2N1 TRP 42 HH2 -0.04 -0.06 -0.04 -0.04 7.19 7.01 2wh2N1 THR 43 H -0.74 0.19 0.07 -0.55 8.28 7.26 2wh2N1 THR 43 HA -0.58 0.19 0.72 -0.75 4.39 3.95 2wh2N1 THR 43 HB -0.26 -0.05 0.17 -0.04 4.32 4.13 2wh2N1 THR 43 HG23 -0.24 -0.10 -0.02 -0.04 1.22 0.82 2wh2N1 PRO 44 HA -0.84 0.11 0.42 -0.51 4.44 3.62 2wh2N1 PRO 44 HB2 -0.12 0.01 0.05 -0.04 2.28 2.18 2wh2N1 PRO 44 HB3 -0.11 0.06 0.10 -0.04 2.02 2.02 2wh2N1 PRO 44 HG2 -0.25 0.02 -0.00 -0.04 2.03 1.75 2wh2N1 PRO 44 HG3 -0.17 0.06 0.03 -0.04 2.03 1.92 2wh2N1 PRO 44 HD2 -0.53 0.17 0.18 -0.04 3.68 3.46 2wh2N1 PRO 44 HD3 -1.17 0.18 0.00 -0.04 3.65 2.62 2wh2N1 ASN 45 H -0.33 0.06 -0.52 -0.55 8.53 7.19 2wh2N1 ASN 45 HA -0.13 0.23 0.99 -0.75 4.76 5.10 2wh2N1 ASN 45 HB2 -0.09 0.01 0.09 -0.04 2.88 2.85 2wh2N1 ASN 45 HB3 -0.12 -0.02 -0.07 -0.04 2.79 2.54 2wh2N1 ASN 45 HD21 -0.12 0.04 -0.04 -0.04 7.03 6.87 2wh2N1 ASN 45 HD22 -0.12 -0.02 -0.04 -0.04 7.74 7.52 2wh2N1 VAL 46 H -0.24 0.29 -0.04 -0.55 8.24 7.69 2wh2N1 VAL 46 HA -0.09 0.25 0.90 -0.75 4.13 4.45 2wh2N1 VAL 46 HB -0.12 -0.03 -0.05 -0.04 2.12 1.88 2wh2N1 VAL 46 HG13 -0.17 0.01 0.09 -0.04 0.97 0.86 2wh2N1 VAL 46 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.59 2wh2N1 ALA 47 H -0.12 0.11 0.03 -0.55 8.40 7.88 2wh2N1 ALA 47 HA -0.01 0.03 0.23 -0.75 4.34 3.83 2wh2N1 ALA 47 HB3 -0.03 0.08 0.19 -0.04 1.41 1.62 2wh2N1 MET 48 H -0.00 0.08 -0.05 -0.55 8.47 7.95 2wh2N1 MET 48 HA 0.04 0.25 0.80 -0.75 4.52 4.85 2wh2N1 MET 48 HB2 0.06 0.00 0.12 -0.04 2.15 2.29 2wh2N1 MET 48 HB3 0.03 -0.00 -0.02 -0.04 2.03 1.99 2wh2N1 MET 48 HG2 -0.01 0.03 -0.00 -0.04 2.63 2.61 2wh2N1 MET 48 HG3 -0.05 -0.17 0.03 -0.04 2.56 2.32 2wh2N1 MET 48 HE3 0.08 -0.02 -0.14 -0.04 2.10 1.98 2wh2N1 GLY 49 H 0.01 0.31 -0.21 -0.55 8.43 8.00 2wh2N1 GLY 49 HA2 0.02 0.04 0.88 -0.51 4.01 4.44 2wh2N1 GLY 49 HA3 0.00 0.38 0.27 -0.51 4.01 4.16 2wh2N1 ASP 50 H 0.06 0.22 0.18 -0.55 8.40 8.31 2wh2N1 ASP 50 HA 0.08 0.07 0.64 -0.75 4.63 4.66 2wh2N1 ASP 50 HB2 0.08 -0.07 -0.05 -0.04 2.71 2.64 2wh2N1 ASP 50 HB3 0.06 0.20 0.05 -0.04 2.70 2.97 2wh2N1 PHE 51 H -0.03 0.24 0.20 -0.55 8.34 8.20 2wh2N1 PHE 51 HA -0.42 0.43 0.77 -0.75 4.62 4.65 2wh2N1 PHE 51 HB2 -1.89 -0.09 0.09 -0.04 3.15 1.22 2wh2N1 PHE 51 HB3 -1.56 -0.04 0.01 -0.04 3.06 1.42 2wh2N1 PHE 51 HD2 -0.72 -0.02 -0.02 -0.04 7.28 6.48 2wh2N1 PHE 51 HE2 -0.05 -0.00 0.00 -0.04 7.38 7.29 2wh2N1 PHE 51 HZ 0.01 -0.04 0.00 -0.04 7.32 7.25 2wh2N1 VAL 52 H -0.18 0.50 0.37 -0.55 8.24 8.38 2wh2N1 VAL 52 HA 0.01 0.10 0.94 -0.75 4.13 4.43 2wh2N1 VAL 52 HB -0.06 0.02 0.04 -0.04 2.12 2.08 2wh2N1 VAL 52 HG13 0.00 -0.05 -0.33 -0.04 0.97 0.56 2wh2N1 VAL 52 HG23 -0.02 0.05 -0.35 -0.04 0.95 0.58 2wh2N1 VAL 53 H 0.07 0.40 0.07 -0.55 8.24 8.23 2wh2N1 VAL 53 HA 0.16 0.43 1.19 -0.75 4.13 5.15 2wh2N1 VAL 53 HB -0.01 -0.04 0.26 -0.04 2.12 2.29 2wh2N1 VAL 53 HG13 0.29 -0.02 -0.14 -0.04 0.97 1.06 2wh2N1 VAL 53 HG23 0.37 0.02 -0.09 -0.04 0.95 1.20 2wh2N1 VAL 54 H 0.08 0.62 0.28 -0.55 8.24 8.67 2wh2N1 VAL 54 HA 0.05 0.29 0.90 -0.75 4.13 4.61 2wh2N1 VAL 54 HB 0.03 -0.09 0.16 -0.04 2.12 2.18 2wh2N1 VAL 54 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.83 2wh2N1 VAL 54 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 2wh2N1 VAL 55 H 0.06 0.55 0.27 -0.55 8.24 8.58 2wh2N1 VAL 55 HA 0.19 0.15 0.80 -0.75 4.13 4.51 2wh2N1 VAL 55 HB 0.07 0.05 -0.13 -0.04 2.12 2.07 2wh2N1 VAL 55 HG13 0.06 0.04 -0.21 -0.04 0.97 0.82 2wh2N1 VAL 55 HG23 0.16 -0.04 -0.04 -0.04 0.95 0.98 2wh2N1 ASN 56 H 0.12 -0.05 -0.20 -0.55 8.53 7.86 2wh2N1 ASN 56 HA 0.07 0.37 -0.08 -0.75 4.76 4.37 2wh2N1 ASN 56 HB2 0.06 -0.22 -0.17 -0.04 2.88 2.51 2wh2N1 ASN 56 HB3 0.05 0.01 0.22 -0.04 2.79 3.03 2wh2N1 ASN 56 HD21 0.03 0.00 0.04 -0.04 7.03 7.07 2wh2N1 ASN 56 HD22 0.03 -0.10 0.03 -0.04 7.74 7.66 2wh2N1 ALA 57 H 0.09 -0.03 -0.07 -0.55 8.40 7.84 2wh2N1 ALA 57 HA 0.06 0.03 0.21 -0.75 4.34 3.88 2wh2N1 ALA 57 HB3 0.07 -0.04 -0.14 -0.04 1.41 1.26 2wh2N1 ASP 58 H 0.05 0.02 0.01 -0.55 8.40 7.92 2wh2N1 ASP 58 HA 0.03 0.00 0.36 -0.75 4.63 4.26 2wh2N1 ASP 58 HB2 0.02 -0.09 0.23 -0.04 2.71 2.82 2wh2N1 ASP 58 HB3 0.03 -0.06 0.08 -0.04 2.70 2.71 2wh2N1 LYS 59 H 0.02 0.04 0.16 -0.55 8.42 8.09 2wh2N1 LYS 59 HA 0.02 -0.10 0.40 -0.75 4.32 3.88 2wh2N1 LYS 59 HB2 0.03 0.29 0.00 -0.04 1.87 2.15 2wh2N1 LYS 59 HB3 0.02 0.13 0.25 -0.04 1.79 2.15 2wh2N1 LYS 59 HG2 0.03 -0.05 -0.07 -0.04 1.46 1.32 2wh2N1 LYS 59 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.41 2wh2N1 LYS 59 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 2wh2N1 LYS 59 HD3 0.02 -0.05 0.11 -0.04 1.68 1.71 2wh2N1 LYS 59 HE2 0.01 -0.06 0.03 -0.04 2.99 2.93 2wh2N1 LYS 59 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2wh2N1 ILE 60 H 0.03 0.09 -1.44 -0.55 8.25 6.38 2wh2N1 ILE 60 HA 0.02 0.12 0.27 -0.75 4.18 3.84 2wh2N1 ILE 60 HB 0.03 -0.06 0.01 -0.04 1.89 1.84 2wh2N1 ILE 60 HG12 0.03 0.08 -0.13 -0.04 1.49 1.43 2wh2N1 ILE 60 HG13 0.03 -0.06 -0.08 -0.04 1.21 1.07 2wh2N1 ILE 60 HG23 0.03 0.03 -0.03 -0.04 0.93 0.93 2wh2N1 ILE 60 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.83 2wh2N1 ARG 61 H 0.02 0.39 0.03 -0.55 8.46 8.35 2wh2N1 ARG 61 HA 0.01 0.13 0.57 -0.75 4.34 4.30 2wh2N1 ARG 61 HB2 0.01 -0.09 -0.19 -0.04 1.90 1.59 2wh2N1 ARG 61 HB3 0.01 -0.12 0.04 -0.04 1.80 1.69 2wh2N1 ARG 61 HG2 0.01 0.13 -0.14 -0.04 1.67 1.64 2wh2N1 ARG 61 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 2wh2N1 ARG 61 HD2 0.01 -0.12 -0.01 -0.04 3.22 3.06 2wh2N1 ARG 61 HD3 0.01 0.08 -0.29 -0.04 3.22 2.98 2wh2N1 VAL 62 H 0.01 0.24 0.03 -0.55 8.24 7.97 2wh2N1 VAL 62 HA 0.02 -0.04 0.48 -0.75 4.13 3.83 2wh2N1 VAL 62 HB 0.03 0.18 -0.07 -0.04 2.12 2.22 2wh2N1 VAL 62 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 2wh2N1 VAL 62 HG23 0.03 0.01 -0.09 -0.04 0.95 0.87 2wh2N1 THR 63 H 0.01 0.08 0.09 -0.55 8.28 7.92 2wh2N1 THR 63 HA 0.01 0.10 0.36 -0.75 4.39 4.10 2wh2N1 THR 63 HB 0.01 -0.18 0.23 -0.04 4.32 4.34 2wh2N1 THR 63 HG23 0.01 0.02 0.08 -0.04 1.22 1.29 2wh2N1 GLY 64 H 0.01 0.08 0.16 -0.55 8.43 8.13 2wh2N1 GLY 64 HA2 0.01 0.08 0.37 -0.51 4.01 3.95 2wh2N1 GLY 64 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 2wh2N1 LYS 65 H 0.01 0.14 0.17 -0.55 8.42 8.19 2wh2N1 LYS 65 HA 0.01 0.23 0.66 -0.75 4.32 4.45 2wh2N1 LYS 65 HB2 0.01 0.00 0.08 -0.04 1.87 1.92 2wh2N1 LYS 65 HB3 0.00 0.01 0.18 -0.04 1.79 1.95 2wh2N1 LYS 65 HG2 0.00 0.07 0.00 -0.04 1.46 1.50 2wh2N1 LYS 65 HG3 0.01 -0.06 0.07 -0.04 1.46 1.43 2wh2N1 LYS 65 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2wh2N1 LYS 65 HD3 0.00 0.03 0.02 -0.04 1.68 1.69 2wh2N1 LYS 65 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 2wh2N1 LYS 65 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2wh2N1 LYS 66 H 0.01 0.17 -0.40 -0.55 8.42 7.65 2wh2N1 LYS 66 HA 0.02 -0.14 0.34 -0.75 4.32 3.79 2wh2N1 LYS 66 HB2 0.02 0.13 -0.04 -0.04 1.87 1.94 2wh2N1 LYS 66 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.71 2wh2N1 LYS 66 HG2 0.02 -0.02 -0.26 -0.04 1.46 1.16 2wh2N1 LYS 66 HG3 0.02 -0.02 -0.25 -0.04 1.46 1.17 2wh2N1 LYS 66 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 2wh2N1 LYS 66 HD3 0.03 -0.10 -0.03 -0.04 1.68 1.53 2wh2N1 LYS 66 HE2 0.02 0.04 -0.06 -0.04 2.99 2.95 2wh2N1 LYS 66 HE3 0.02 -0.08 -0.16 -0.04 2.99 2.73 2wh2N1 LEU 67 H 0.00 0.26 -0.29 -0.55 8.37 7.80 2wh2N1 LEU 67 HA -0.02 -0.01 0.31 -0.75 4.35 3.88 2wh2N1 LEU 67 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 2wh2N1 LEU 67 HB3 -0.01 -0.03 0.03 -0.04 1.64 1.59 2wh2N1 LEU 67 HG -0.00 -0.01 0.01 -0.04 1.64 1.59 2wh2N1 LEU 67 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 2wh2N1 LEU 67 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2wh2N1 GLU 68 H -0.00 0.76 -0.07 -0.55 8.60 8.74 2wh2N1 GLU 68 HA -0.01 0.08 0.86 -0.75 4.29 4.47 2wh2N1 GLU 68 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 2wh2N1 GLU 68 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 2wh2N1 GLU 68 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.23 2wh2N1 GLU 68 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.29 2wh2N1 GLN 69 H 0.01 0.23 -0.12 -0.55 8.47 8.05 2wh2N1 GLN 69 HA 0.01 0.09 0.44 -0.75 4.36 4.14 2wh2N1 GLN 69 HB2 0.02 -0.13 -0.02 -0.04 2.15 1.98 2wh2N1 GLN 69 HB3 0.02 0.03 -0.05 -0.04 2.02 1.98 2wh2N1 GLN 69 HG2 0.01 0.05 -0.08 -0.04 2.40 2.33 2wh2N1 GLN 69 HG3 0.01 -0.15 -0.10 -0.04 2.39 2.11 2wh2N1 GLN 69 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2wh2N1 GLN 69 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.58 2wh2N1 LYS 70 H 0.03 0.06 0.09 -0.55 8.42 8.05 2wh2N1 LYS 70 HA 0.08 -0.04 0.34 -0.75 4.32 3.95 2wh2N1 LYS 70 HB2 0.07 -0.11 0.11 -0.04 1.87 1.89 2wh2N1 LYS 70 HB3 0.04 -0.00 0.04 -0.04 1.79 1.82 2wh2N1 LYS 70 HG2 0.26 -0.02 -0.12 -0.04 1.46 1.53 2wh2N1 LYS 70 HG3 0.33 0.06 -0.26 -0.04 1.46 1.55 2wh2N1 LYS 70 HD2 0.12 0.00 -0.01 -0.04 1.69 1.76 2wh2N1 LYS 70 HD3 0.11 -0.06 -0.03 -0.04 1.68 1.66 2wh2N1 LYS 70 HE2 0.28 -0.00 -0.08 -0.04 2.99 3.15 2wh2N1 LYS 70 HE3 0.16 0.05 -0.08 -0.04 2.99 3.08 2wh2N1 ILE 71 H 0.12 0.13 0.16 -0.55 8.25 8.11 2wh2N1 ILE 71 HA 0.09 0.20 1.08 -0.75 4.18 4.79 2wh2N1 ILE 71 HB 0.06 -0.08 0.07 -0.04 1.89 1.90 2wh2N1 ILE 71 HG12 0.03 -0.02 -0.18 -0.04 1.49 1.29 2wh2N1 ILE 71 HG13 0.04 0.40 -0.25 -0.04 1.21 1.35 2wh2N1 ILE 71 HG23 0.06 -0.02 -0.31 -0.04 0.93 0.62 2wh2N1 ILE 71 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.75 2wh2N1 TYR 72 H 0.22 0.79 0.30 -0.55 8.29 9.04 2wh2N1 TYR 72 HA -0.03 0.07 0.65 -0.75 4.56 4.50 2wh2N1 TYR 72 HB2 -0.03 0.04 0.05 -0.04 3.06 3.08 2wh2N1 TYR 72 HB3 -0.11 0.04 -0.02 -0.04 2.98 2.86 2wh2N1 TYR 72 HD2 -0.05 -0.08 -0.35 -0.04 7.15 6.63 2wh2N1 TYR 72 HE2 0.04 -0.03 -0.15 -0.04 6.85 6.67 2wh2N1 THR 73 H -0.03 0.18 0.20 -0.55 8.28 8.08 2wh2N1 THR 73 HA 0.05 0.29 1.18 -0.75 4.39 5.15 2wh2N1 THR 73 HB 0.02 -0.04 0.01 -0.04 4.32 4.27 2wh2N1 THR 73 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.13 2wh2N1 ARG 74 H 0.05 0.67 0.16 -0.55 8.46 8.79 2wh2N1 ARG 74 HA 0.03 0.06 0.72 -0.75 4.34 4.39 2wh2N1 ARG 74 HB2 0.02 0.04 0.09 -0.04 1.90 2.01 2wh2N1 ARG 74 HB3 0.01 -0.03 -0.04 -0.04 1.80 1.70 2wh2N1 ARG 74 HG2 -0.02 0.04 0.01 -0.04 1.67 1.66 2wh2N1 ARG 74 HG3 0.00 -0.06 -0.51 -0.04 1.67 1.06 2wh2N1 ARG 74 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.09 2wh2N1 ARG 74 HD3 -0.00 -0.05 -0.10 -0.04 3.22 3.03 2wh2N1 TYR 75 H 0.16 0.08 0.09 -0.55 8.29 8.06 2wh2N1 TYR 75 HA 0.02 0.21 0.76 -0.75 4.56 4.80 2wh2N1 TYR 75 HB2 0.01 -0.09 0.08 -0.04 3.06 3.02 2wh2N1 TYR 75 HB3 0.01 -0.04 0.18 -0.04 2.98 3.08 2wh2N1 TYR 75 HD2 0.01 -0.10 -0.16 -0.04 7.15 6.87 2wh2N1 TYR 75 HE2 0.01 -0.09 -0.10 -0.04 6.85 6.63 2wh2N1 SER 76 H -0.16 0.52 0.20 -0.55 8.46 8.47 2wh2N1 SER 76 HA -0.14 0.09 0.47 -0.75 4.49 4.16 2wh2N1 SER 76 HB2 -0.04 -0.01 0.16 -0.04 3.95 4.01 2wh2N1 SER 76 HB3 -0.07 0.12 0.15 -0.04 3.93 4.10 2wh2N1 GLY 77 H 0.09 -0.02 0.16 -0.55 8.43 8.11 2wh2N1 GLY 77 HA2 -0.41 0.28 0.92 -0.51 4.01 4.29 2wh2N1 GLY 77 HA3 -0.18 -0.02 0.30 -0.51 4.01 3.60 2wh2N1 TYR 78 H 0.48 -0.10 0.09 -0.55 8.29 8.22 2wh2N1 TYR 78 HA -0.01 0.12 0.37 -0.75 4.56 4.30 2wh2N1 TYR 78 HB2 -0.04 -0.01 0.02 -0.04 3.06 2.99 2wh2N1 TYR 78 HB3 -0.01 0.10 0.11 -0.04 2.98 3.14 2wh2N1 TYR 78 HD2 -0.06 -0.13 0.12 -0.04 7.15 7.04 2wh2N1 TYR 78 HE2 -0.04 0.01 0.02 -0.04 6.85 6.81 2wh2N1 PRO 79 HA 0.12 0.03 0.49 -0.51 4.44 4.57 2wh2N1 PRO 79 HB2 0.07 0.03 0.02 -0.04 2.28 2.36 2wh2N1 PRO 79 HB3 0.06 0.02 0.09 -0.04 2.02 2.14 2wh2N1 PRO 79 HG2 0.05 0.04 0.07 -0.04 2.03 2.16 2wh2N1 PRO 79 HG3 0.04 0.07 0.07 -0.04 2.03 2.18 2wh2N1 PRO 79 HD2 0.16 0.10 0.18 -0.04 3.68 4.09 2wh2N1 PRO 79 HD3 0.04 0.12 0.20 -0.04 3.65 3.96 2wh2N1 GLY 80 H 0.10 0.13 0.15 -0.55 8.43 8.27 2wh2N1 GLY 80 HA2 0.07 -0.02 0.34 -0.51 4.01 3.90 2wh2N1 GLY 80 HA3 0.06 0.08 0.41 -0.51 4.01 4.05 2wh2N1 GLY 81 H 0.20 0.23 -0.29 -0.55 8.43 8.03 2wh2N1 GLY 81 HA2 0.06 0.21 0.82 -0.51 4.01 4.59 2wh2N1 GLY 81 HA3 0.07 0.01 0.19 -0.51 4.01 3.77 2wh2N1 LEU 82 H 0.11 0.09 -0.25 -0.55 8.37 7.77 2wh2N1 LEU 82 HA 0.24 0.09 0.44 -0.75 4.35 4.37 2wh2N1 LEU 82 HB2 0.08 -0.04 0.01 -0.04 1.64 1.65 2wh2N1 LEU 82 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 2wh2N1 LEU 82 HG 0.05 0.03 -0.33 -0.04 1.64 1.35 2wh2N1 LEU 82 HD13 0.06 0.01 -0.03 -0.04 0.93 0.92 2wh2N1 LEU 82 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 2wh2N1 LYS 83 H 0.06 -0.02 -0.14 -0.55 8.42 7.76 2wh2N1 LYS 83 HA 0.03 -0.06 0.35 -0.75 4.32 3.89 2wh2N1 LYS 83 HB2 0.03 -0.07 -0.15 -0.04 1.87 1.64 2wh2N1 LYS 83 HB3 0.03 0.23 -0.00 -0.04 1.79 2.00 2wh2N1 LYS 83 HG2 0.02 0.02 -0.17 -0.04 1.46 1.28 2wh2N1 LYS 83 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.38 2wh2N1 LYS 83 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.58 2wh2N1 LYS 83 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 2wh2N1 LYS 83 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2wh2N1 LYS 83 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2wh2N1 LYS 84 H 0.03 0.06 0.08 -0.55 8.42 8.04 2wh2N1 LYS 84 HA 0.05 0.33 1.09 -0.75 4.32 5.03 2wh2N1 LYS 84 HB2 0.04 0.03 -0.11 -0.04 1.87 1.79 2wh2N1 LYS 84 HB3 0.04 0.03 -0.07 -0.04 1.79 1.74 2wh2N1 LYS 84 HG2 0.03 -0.15 -0.07 -0.04 1.46 1.23 2wh2N1 LYS 84 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2wh2N1 LYS 84 HD2 0.02 0.04 -0.09 -0.04 1.69 1.62 2wh2N1 LYS 84 HD3 0.03 0.02 -0.12 -0.04 1.68 1.56 2wh2N1 LYS 84 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.84 2wh2N1 LYS 84 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2wh2N1 ILE 85 H 0.06 0.72 0.29 -0.55 8.25 8.76 2wh2N1 ILE 85 HA 0.01 0.17 0.93 -0.75 4.18 4.54 2wh2N1 ILE 85 HB 0.02 -0.05 -0.02 -0.04 1.89 1.81 2wh2N1 ILE 85 HG12 0.01 0.01 -0.14 -0.04 1.49 1.34 2wh2N1 ILE 85 HG13 0.03 -0.07 -0.69 -0.04 1.21 0.44 2wh2N1 ILE 85 HG23 -0.04 0.07 -0.14 -0.04 0.93 0.77 2wh2N1 ILE 85 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.71 2wh2N1 PRO 86 HA -0.02 0.38 0.79 -0.51 4.44 5.07 2wh2N1 PRO 86 HB2 -0.03 0.04 0.15 -0.04 2.28 2.40 2wh2N1 PRO 86 HB3 -0.01 0.12 0.11 -0.04 2.02 2.20 2wh2N1 PRO 86 HG2 -0.04 -0.26 0.07 -0.04 2.03 1.76 2wh2N1 PRO 86 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 2wh2N1 PRO 86 HD2 -0.02 0.07 0.24 -0.04 3.68 3.92 2wh2N1 PRO 86 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 2wh2N1 LEU 87 H -0.08 0.59 0.13 -0.55 8.37 8.46 2wh2N1 LEU 87 HA -0.40 -0.02 0.30 -0.75 4.35 3.48 2wh2N1 LEU 87 HB2 -0.06 0.13 0.04 -0.04 1.64 1.70 2wh2N1 LEU 87 HB3 -0.06 0.03 0.06 -0.04 1.64 1.62 2wh2N1 LEU 87 HG -0.10 -0.01 -0.07 -0.04 1.64 1.43 2wh2N1 LEU 87 HD13 0.01 -0.02 -0.21 -0.04 0.93 0.67 2wh2N1 LEU 87 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2wh2N1 GLU 88 H -0.06 0.48 0.01 -0.55 8.60 8.47 2wh2N1 GLU 88 HA -0.05 0.01 0.37 -0.75 4.29 3.87 2wh2N1 GLU 88 HB2 -0.04 -0.17 0.15 -0.04 2.09 1.99 2wh2N1 GLU 88 HB3 -0.03 0.01 0.03 -0.04 1.99 1.95 2wh2N1 GLU 88 HG2 -0.02 -0.10 -0.01 -0.04 2.34 2.17 2wh2N1 GLU 88 HG3 -0.03 0.64 0.19 -0.04 2.34 3.09 2wh2N1 LYS 89 H -0.05 0.11 -0.11 -0.55 8.42 7.82 2wh2N1 LYS 89 HA -0.05 0.02 0.22 -0.75 4.32 3.75 2wh2N1 LYS 89 HB2 -0.05 0.02 0.08 -0.04 1.87 1.88 2wh2N1 LYS 89 HB3 -0.05 0.04 -0.14 -0.04 1.79 1.60 2wh2N1 LYS 89 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 2wh2N1 LYS 89 HG3 -0.02 0.02 0.03 -0.04 1.46 1.44 2wh2N1 LYS 89 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2wh2N1 LYS 89 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 2wh2N1 LYS 89 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.93 2wh2N1 LYS 89 HE3 -0.03 -0.02 0.00 -0.04 2.99 2.91 2wh2N1 MET 90 H -0.13 0.32 -0.68 -0.55 8.47 7.43 2wh2N1 MET 90 HA -0.05 0.00 0.39 -0.75 4.52 4.12 2wh2N1 MET 90 HB2 -0.27 0.23 0.16 -0.04 2.15 2.23 2wh2N1 MET 90 HB3 -0.11 -0.11 -0.09 -0.04 2.03 1.68 2wh2N1 MET 90 HG2 -0.19 0.06 -0.14 -0.04 2.63 2.31 2wh2N1 MET 90 HG3 -0.60 -0.02 -0.12 -0.04 2.56 1.78 2wh2N1 MET 90 HE3 0.10 0.00 -0.12 -0.04 2.10 2.04 2wh2N1 LEU 91 H -0.08 0.49 0.18 -0.55 8.37 8.42 2wh2N1 LEU 91 HA -0.01 -0.15 0.47 -0.75 4.35 3.90 2wh2N1 LEU 91 HB2 -0.04 0.13 0.18 -0.04 1.64 1.88 2wh2N1 LEU 91 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 2wh2N1 LEU 91 HG -0.04 0.01 0.13 -0.04 1.64 1.70 2wh2N1 LEU 91 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 2wh2N1 LEU 91 HD23 0.01 -0.03 0.11 -0.04 0.89 0.94 2wh2N1 ALA 92 H -0.05 0.53 -0.47 -0.55 8.40 7.86 2wh2N1 ALA 92 HA -0.04 0.04 0.42 -0.75 4.34 4.01 2wh2N1 ALA 92 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.27 2wh2N1 THR 93 H -0.08 0.68 -0.47 -0.55 8.28 7.86 2wh2N1 THR 93 HA -0.21 0.09 0.85 -0.75 4.39 4.37 2wh2N1 THR 93 HB -0.15 0.07 -0.15 -0.04 4.32 4.05 2wh2N1 THR 93 HG23 -0.10 -0.01 0.10 -0.04 1.22 1.17 2wh2N1 HIS 94 H -0.04 0.64 0.16 -0.55 8.41 8.63 2wh2N1 HIS 94 HA 0.02 0.14 0.74 -0.75 4.63 4.78 2wh2N1 HIS 94 HB2 0.01 -0.01 0.13 -0.04 3.26 3.36 2wh2N1 HIS 94 HB3 0.02 -0.10 0.21 -0.04 3.20 3.28 2wh2N1 HIS 94 HD2 0.00 -0.01 -0.09 -0.04 6.97 6.83 2wh2N1 HIS 94 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2wh2N1 PRO 95 HA 0.03 -0.02 0.28 -0.51 4.44 4.22 2wh2N1 PRO 95 HB2 0.03 -0.10 0.08 -0.04 2.28 2.25 2wh2N1 PRO 95 HB3 0.01 0.23 0.33 -0.04 2.02 2.56 2wh2N1 PRO 95 HG2 0.05 -0.12 0.01 -0.04 2.03 1.94 2wh2N1 PRO 95 HG3 0.03 0.13 0.06 -0.04 2.03 2.21 2wh2N1 PRO 95 HD2 0.04 0.16 -0.10 -0.04 3.68 3.74 2wh2N1 PRO 95 HD3 -0.01 0.42 0.01 -0.04 3.65 4.03 2wh2N1 GLU 96 H 0.08 0.14 -0.51 -0.55 8.60 7.77 2wh2N1 GLU 96 HA 0.06 0.03 0.41 -0.75 4.29 4.03 2wh2N1 GLU 96 HB2 0.02 0.10 -0.03 -0.04 2.09 2.13 2wh2N1 GLU 96 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 2wh2N1 GLU 96 HG2 0.07 -0.05 0.06 -0.04 2.34 2.38 2wh2N1 GLU 96 HG3 0.04 0.10 0.03 -0.04 2.34 2.48 2wh2N1 ARG 97 H 0.10 0.38 0.00 -0.55 8.46 8.40 2wh2N1 ARG 97 HA 0.12 0.01 0.34 -0.75 4.34 4.05 2wh2N1 ARG 97 HB2 0.13 0.14 0.07 -0.04 1.90 2.19 2wh2N1 ARG 97 HB3 0.12 -0.01 0.01 -0.04 1.80 1.88 2wh2N1 ARG 97 HG2 0.04 0.00 0.06 -0.04 1.67 1.74 2wh2N1 ARG 97 HG3 0.06 -0.03 0.13 -0.04 1.67 1.79 2wh2N1 ARG 97 HD2 0.07 0.01 0.02 -0.04 3.22 3.28 2wh2N1 ARG 97 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 2wh2N1 VAL 98 H 0.11 0.22 -0.62 -0.55 8.24 7.40 2wh2N1 VAL 98 HA 0.34 0.04 0.31 -0.75 4.13 4.07 2wh2N1 VAL 98 HB 0.08 0.20 0.14 -0.04 2.12 2.51 2wh2N1 VAL 98 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.90 2wh2N1 VAL 98 HG23 -0.01 -0.01 -0.03 -0.04 0.95 0.86 2wh2N1 LEU 99 H 0.10 0.33 -0.02 -0.55 8.37 8.23 2wh2N1 LEU 99 HA 0.08 -0.01 0.51 -0.75 4.35 4.18 2wh2N1 LEU 99 HB2 0.06 -0.01 0.10 -0.04 1.64 1.76 2wh2N1 LEU 99 HB3 0.06 0.08 0.08 -0.04 1.64 1.82 2wh2N1 LEU 99 HG 0.04 0.03 -0.05 -0.04 1.64 1.62 2wh2N1 LEU 99 HD13 0.04 0.01 -0.18 -0.04 0.93 0.75 2wh2N1 LEU 99 HD23 0.04 -0.03 0.00 -0.04 0.89 0.86 2wh2N1 GLU 100 H 0.11 0.69 -0.03 -0.55 8.60 8.82 2wh2N1 GLU 100 HA 0.18 0.04 0.28 -0.75 4.29 4.03 2wh2N1 GLU 100 HB2 0.14 -0.11 0.12 -0.04 2.09 2.20 2wh2N1 GLU 100 HB3 0.23 0.04 -0.01 -0.04 1.99 2.21 2wh2N1 GLU 100 HG2 0.12 0.07 0.01 -0.04 2.34 2.49 2wh2N1 GLU 100 HG3 0.06 -0.03 -0.13 -0.04 2.34 2.20 2wh2N1 HIS 101 H 0.21 0.77 0.02 -0.55 8.41 8.86 2wh2N1 HIS 101 HA -0.08 -0.01 0.34 -0.75 4.63 4.13 2wh2N1 HIS 101 HB2 0.00 -0.03 0.11 -0.04 3.26 3.30 2wh2N1 HIS 101 HB3 0.02 0.08 0.11 -0.04 3.20 3.37 2wh2N1 HIS 101 HD2 -0.50 -0.02 -0.10 -0.04 6.97 6.30 2wh2N1 HIS 101 HE1 -0.14 0.02 -0.00 -0.04 7.75 7.58 2wh2N1 ALA 102 H 0.10 0.41 -0.32 -0.55 8.40 8.04 2wh2N1 ALA 102 HA -0.13 -0.03 0.30 -0.75 4.34 3.72 2wh2N1 ALA 102 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 2wh2N1 VAL 103 H 0.03 0.65 -0.12 -0.55 8.24 8.25 2wh2N1 VAL 103 HA -0.01 -0.04 0.43 -0.75 4.13 3.75 2wh2N1 VAL 103 HB 0.10 0.14 0.11 -0.04 2.12 2.42 2wh2N1 VAL 103 HG13 0.04 0.01 -0.25 -0.04 0.97 0.73 2wh2N1 VAL 103 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.89 2wh2N1 LYS 104 H 0.00 0.56 0.03 -0.55 8.42 8.46 2wh2N1 LYS 104 HA -0.07 0.00 0.33 -0.75 4.32 3.83 2wh2N1 LYS 104 HB2 -0.70 -0.04 0.07 -0.04 1.87 1.17 2wh2N1 LYS 104 HB3 -0.24 0.09 0.16 -0.04 1.79 1.76 2wh2N1 LYS 104 HG2 -0.25 0.02 -0.28 -0.04 1.46 0.91 2wh2N1 LYS 104 HG3 -0.28 0.01 -0.12 -0.04 1.46 1.03 2wh2N1 LYS 104 HD2 -0.27 -0.05 -0.03 -0.04 1.69 1.30 2wh2N1 LYS 104 HD3 -0.21 -0.03 -0.05 -0.04 1.68 1.35 2wh2N1 LYS 104 HE2 -0.52 0.02 -0.02 -0.04 2.99 2.43 2wh2N1 LYS 104 HE3 -1.54 0.02 -0.01 -0.04 2.99 1.41 2wh2N1 GLY 105 H -0.24 0.51 -0.38 -0.55 8.43 7.77 2wh2N1 GLY 105 HA2 -0.16 0.01 0.37 -0.51 4.01 3.72 2wh2N1 GLY 105 HA3 -0.22 -0.04 0.26 -0.51 4.01 3.50 2wh2N1 MET 106 H -0.07 1.00 -0.30 -0.55 8.47 8.54 2wh2N1 MET 106 HA -0.05 0.09 0.84 -0.75 4.52 4.65 2wh2N1 MET 106 HB2 -0.04 0.12 0.08 -0.04 2.15 2.27 2wh2N1 MET 106 HB3 -0.03 -0.10 0.10 -0.04 2.03 1.95 2wh2N1 MET 106 HG2 -0.04 -0.05 0.00 -0.04 2.63 2.51 2wh2N1 MET 106 HG3 -0.06 0.04 -0.19 -0.04 2.56 2.30 2wh2N1 MET 106 HE3 -0.04 -0.02 -0.08 -0.04 2.10 1.93 2wh2N1 LEU 107 H -0.05 0.48 -0.17 -0.55 8.37 8.08 2wh2N1 LEU 107 HA -0.00 0.08 0.75 -0.75 4.35 4.42 2wh2N1 LEU 107 HB2 -0.02 0.16 0.15 -0.04 1.64 1.89 2wh2N1 LEU 107 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 2wh2N1 LEU 107 HG 0.02 -0.03 -0.20 -0.04 1.64 1.38 2wh2N1 LEU 107 HD13 0.11 0.02 -0.11 -0.04 0.93 0.91 2wh2N1 LEU 107 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2wh2N1 PRO 108 HA -0.00 0.01 0.36 -0.51 4.44 4.30 2wh2N1 PRO 108 HB2 0.02 -0.09 0.01 -0.04 2.28 2.18 2wh2N1 PRO 108 HB3 0.02 -0.05 0.10 -0.04 2.02 2.06 2wh2N1 PRO 108 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 2wh2N1 PRO 108 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 2wh2N1 PRO 108 HD2 0.03 0.09 0.16 -0.04 3.68 3.92 2wh2N1 PRO 108 HD3 0.01 0.26 0.22 -0.04 3.65 4.10 2wh2N1 LYS 109 H -0.01 0.04 0.17 -0.55 8.42 8.07 2wh2N1 LYS 109 HA -0.03 0.30 0.57 -0.75 4.32 4.41 2wh2N1 LYS 109 HB2 -0.01 -0.07 0.06 -0.04 1.87 1.81 2wh2N1 LYS 109 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 2wh2N1 LYS 109 HG2 -0.02 -0.08 0.11 -0.04 1.46 1.44 2wh2N1 LYS 109 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.42 2wh2N1 LYS 109 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 2wh2N1 LYS 109 HD3 -0.03 0.20 -0.22 -0.04 1.68 1.59 2wh2N1 LYS 109 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 2wh2N1 LYS 109 HE3 -0.03 -0.09 -0.01 -0.04 2.99 2.82 2wh2N1 GLY 110 H -0.00 -0.01 -0.04 -0.55 8.43 7.83 2wh2N1 GLY 110 HA2 -0.01 0.15 0.34 -0.51 4.01 3.98 2wh2N1 GLY 110 HA3 -0.01 0.00 0.38 -0.51 4.01 3.87 2wh2N1 PRO 111 HA -0.00 0.12 0.43 -0.51 4.44 4.48 2wh2N1 PRO 111 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 2wh2N1 PRO 111 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2wh2N1 PRO 111 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2wh2N1 PRO 111 HG3 -0.01 0.07 0.09 -0.04 2.03 2.15 2wh2N1 PRO 111 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2wh2N1 PRO 111 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2wh2N1 LEU 112 H -0.01 0.04 -0.35 -0.55 8.37 7.51 2wh2N1 LEU 112 HA -0.01 0.17 0.49 -0.75 4.35 4.24 2wh2N1 LEU 112 HB2 -0.02 0.05 -0.01 -0.04 1.64 1.62 2wh2N1 LEU 112 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.50 2wh2N1 LEU 112 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 2wh2N1 LEU 112 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.76 2wh2N1 LEU 112 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.62 2wh2N1 GLY 113 H 0.00 -0.03 -0.32 -0.55 8.43 7.54 2wh2N1 GLY 113 HA2 0.02 -0.00 0.25 -0.51 4.01 3.76 2wh2N1 GLY 113 HA3 0.00 0.46 0.07 -0.51 4.01 4.03 2wh2N1 ARG 114 H 0.01 0.33 -0.49 -0.55 8.46 7.75 2wh2N1 ARG 114 HA 0.05 0.07 0.42 -0.75 4.34 4.12 2wh2N1 ARG 114 HB2 0.01 0.01 0.05 -0.04 1.90 1.94 2wh2N1 ARG 114 HB3 0.03 -0.04 -0.07 -0.04 1.80 1.68 2wh2N1 ARG 114 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2wh2N1 ARG 114 HG3 -0.02 0.12 -0.06 -0.04 1.67 1.67 2wh2N1 ARG 114 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 2wh2N1 ARG 114 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2wh2N1 ARG 115 H 0.01 0.35 -0.22 -0.55 8.46 8.05 2wh2N1 ARG 115 HA 0.00 -0.01 0.41 -0.75 4.34 4.00 2wh2N1 ARG 115 HB2 -0.00 0.13 0.21 -0.04 1.90 2.20 2wh2N1 ARG 115 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2wh2N1 ARG 115 HG2 -0.02 -0.01 0.08 -0.04 1.67 1.68 2wh2N1 ARG 115 HG3 -0.00 -0.06 0.06 -0.04 1.67 1.63 2wh2N1 ARG 115 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 2wh2N1 ARG 115 HD3 -0.02 0.06 -0.01 -0.04 3.22 3.22 2wh2N1 LEU 116 H 0.00 0.43 -0.48 -0.55 8.37 7.77 2wh2N1 LEU 116 HA -0.11 0.08 0.46 -0.75 4.35 4.03 2wh2N1 LEU 116 HB2 0.01 0.20 0.05 -0.04 1.64 1.86 2wh2N1 LEU 116 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.43 2wh2N1 LEU 116 HG 0.01 0.07 -0.20 -0.04 1.64 1.48 2wh2N1 LEU 116 HD13 0.03 0.01 -0.21 -0.04 0.93 0.72 2wh2N1 LEU 116 HD23 -0.04 -0.04 -0.15 -0.04 0.89 0.62 2wh2N1 PHE 117 H 0.13 0.39 -0.10 -0.55 8.34 8.20 2wh2N1 PHE 117 HA -0.08 0.01 0.31 -0.75 4.62 4.10 2wh2N1 PHE 117 HB2 -0.04 0.04 0.12 -0.04 3.15 3.23 2wh2N1 PHE 117 HB3 -0.04 0.12 0.11 -0.04 3.06 3.21 2wh2N1 PHE 117 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 2wh2N1 PHE 117 HE2 -0.02 -0.03 -0.01 -0.04 7.38 7.27 2wh2N1 PHE 117 HZ -0.01 -0.10 -0.03 -0.04 7.32 7.14 2wh2N1 LYS 118 H -0.06 0.27 -0.76 -0.55 8.42 7.31 2wh2N1 LYS 118 HA -0.30 0.07 0.57 -0.75 4.32 3.90 2wh2N1 LYS 118 HB2 -0.09 0.12 -0.02 -0.04 1.87 1.83 2wh2N1 LYS 118 HB3 -0.06 -0.10 0.09 -0.04 1.79 1.68 2wh2N1 LYS 118 HG2 0.03 -0.10 -0.01 -0.04 1.46 1.34 2wh2N1 LYS 118 HG3 0.03 0.19 0.03 -0.04 1.46 1.67 2wh2N1 LYS 118 HD2 -0.01 0.15 0.14 -0.04 1.69 1.93 2wh2N1 LYS 118 HD3 0.01 -0.09 0.02 -0.04 1.68 1.58 2wh2N1 LYS 118 HE2 0.04 0.13 -0.31 -0.04 2.99 2.82 2wh2N1 LYS 118 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.85 2wh2N1 ARG 119 H -0.29 0.64 -0.17 -0.55 8.46 8.09 2wh2N1 ARG 119 HA -0.87 0.02 0.55 -0.75 4.34 3.29 2wh2N1 ARG 119 HB2 -0.47 0.12 0.09 -0.04 1.90 1.60 2wh2N1 ARG 119 HB3 -1.28 -0.07 0.12 -0.04 1.80 0.52 2wh2N1 ARG 119 HG2 -0.33 0.16 0.17 -0.04 1.67 1.62 2wh2N1 ARG 119 HG3 -0.35 -0.03 0.03 -0.04 1.67 1.28 2wh2N1 ARG 119 HD2 -1.57 -0.06 0.01 -0.04 3.22 1.56 2wh2N1 ARG 119 HD3 -0.30 -0.03 -0.02 -0.04 3.22 2.83 2wh2N1 LEU 120 H -0.34 0.23 -0.82 -0.55 8.37 6.90 2wh2N1 LEU 120 HA -0.18 0.06 1.01 -0.75 4.35 4.48 2wh2N1 LEU 120 HB2 -0.16 0.03 -0.07 -0.04 1.64 1.40 2wh2N1 LEU 120 HB3 -0.30 0.18 0.08 -0.04 1.64 1.55 2wh2N1 LEU 120 HG -0.06 -0.05 -0.10 -0.04 1.64 1.40 2wh2N1 LEU 120 HD13 -0.23 -0.02 -0.22 -0.04 0.93 0.41 2wh2N1 LEU 120 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.62 2wh2N1 LYS 121 H -0.03 0.83 0.32 -0.55 8.42 8.99 2wh2N1 LYS 121 HA -0.20 0.17 1.03 -0.75 4.32 4.56 2wh2N1 LYS 121 HB2 0.37 -0.04 0.13 -0.04 1.87 2.28 2wh2N1 LYS 121 HB3 0.10 -0.05 -0.03 -0.04 1.79 1.76 2wh2N1 LYS 121 HG2 0.13 0.02 -0.27 -0.04 1.46 1.30 2wh2N1 LYS 121 HG3 0.49 -0.03 -0.10 -0.04 1.46 1.77 2wh2N1 LYS 121 HD2 0.03 -0.08 -0.05 -0.04 1.69 1.55 2wh2N1 LYS 121 HD3 -0.08 0.17 -0.20 -0.04 1.68 1.53 2wh2N1 LYS 121 HE2 0.11 0.19 -0.07 -0.04 2.99 3.19 2wh2N1 LYS 121 HE3 0.27 -0.08 -0.07 -0.04 2.99 3.08 2wh2N1 VAL 122 H -0.33 0.24 0.17 -0.55 8.24 7.76 2wh2N1 VAL 122 HA -0.07 0.24 1.15 -0.75 4.13 4.71 2wh2N1 VAL 122 HB -0.10 -0.02 0.11 -0.04 2.12 2.07 2wh2N1 VAL 122 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 2wh2N1 VAL 122 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.71 2wh2N1 TYR 123 H 0.14 0.80 0.34 -0.55 8.29 9.01 2wh2N1 TYR 123 HA 0.06 0.16 0.97 -0.75 4.56 4.99 2wh2N1 TYR 123 HB2 0.11 0.00 0.07 -0.04 3.06 3.21 2wh2N1 TYR 123 HB3 0.08 -0.05 0.14 -0.04 2.98 3.12 2wh2N1 TYR 123 HD2 0.11 0.03 -0.06 -0.04 7.15 7.19 2wh2N1 TYR 123 HE2 0.15 0.04 -0.10 -0.04 6.85 6.91 2wh2N1 ALA 124 H 0.16 0.21 0.17 -0.55 8.40 8.40 2wh2N1 ALA 124 HA 0.09 -0.03 0.42 -0.75 4.34 4.06 2wh2N1 ALA 124 HB3 0.08 0.03 0.07 -0.04 1.41 1.54 2wh2N1 GLY 125 H 0.16 0.02 -0.18 -0.55 8.43 7.88 2wh2N1 GLY 125 HA2 0.08 0.29 0.23 -0.51 4.01 4.10 2wh2N1 GLY 125 HA3 0.11 -0.29 0.19 -0.51 4.01 3.52 2wh2N1 PRO 126 HA 0.09 -0.13 0.33 -0.51 4.44 4.22 2wh2N1 PRO 126 HB2 0.05 0.00 0.03 -0.04 2.28 2.32 2wh2N1 PRO 126 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 2wh2N1 PRO 126 HG2 0.03 0.01 0.00 -0.04 2.03 2.04 2wh2N1 PRO 126 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 2wh2N1 PRO 126 HD2 0.04 0.15 0.35 -0.04 3.68 4.18 2wh2N1 PRO 126 HD3 0.04 0.12 0.30 -0.04 3.65 4.07 2wh2N1 ASP 127 H 0.13 0.08 0.04 -0.55 8.40 8.10 2wh2N1 ASP 127 HA 0.05 0.01 0.37 -0.75 4.63 4.30 2wh2N1 ASP 127 HB2 0.00 0.35 0.61 -0.04 2.71 3.63 2wh2N1 ASP 127 HB3 -0.06 -0.02 0.02 -0.04 2.70 2.60 2wh2N1 HIS 128 H -0.41 0.20 0.09 -0.55 8.41 7.75 2wh2N1 HIS 128 HA -0.44 0.22 0.90 -0.75 4.63 4.56 2wh2N1 HIS 128 HB2 0.01 0.09 -0.05 -0.04 3.26 3.28 2wh2N1 HIS 128 HB3 -0.01 0.00 -0.11 -0.04 3.20 3.03 2wh2N1 HIS 128 HD2 0.00 -0.23 -0.01 -0.04 6.97 6.69 2wh2N1 HIS 128 HE1 -0.12 0.03 0.05 -0.04 7.75 7.67 2wh2N1 PRO 129 HA -0.10 0.03 0.24 -0.51 4.44 4.10 2wh2N1 PRO 129 HB2 -0.06 0.04 0.20 -0.04 2.28 2.42 2wh2N1 PRO 129 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 2wh2N1 PRO 129 HG2 -0.37 0.08 -0.06 -0.04 2.03 1.64 2wh2N1 PRO 129 HG3 -0.10 0.03 0.06 -0.04 2.03 1.98 2wh2N1 PRO 129 HD2 -1.14 0.09 0.18 -0.04 3.68 2.78 2wh2N1 PRO 129 HD3 -0.26 0.14 0.12 -0.04 3.65 3.61 2wh2N1 HIS 130 H 0.03 1.29 0.31 -0.55 8.41 9.49 2wh2N1 HIS 130 HA -0.09 -0.03 0.48 -0.75 4.63 4.24 2wh2N1 HIS 130 HB2 -0.06 -0.01 -0.05 -0.04 3.26 3.10 2wh2N1 HIS 130 HB3 0.00 0.18 -0.12 -0.04 3.20 3.21 2wh2N1 HIS 130 HD2 0.16 0.03 -0.12 -0.04 6.97 7.00 2wh2N1 HIS 130 HE1 0.39 -0.04 -0.11 -0.04 7.75 7.95 2wh2N1 GLN 131 H -0.08 0.17 0.09 -0.55 8.47 8.10 2wh2N1 GLN 131 HA -0.17 0.22 1.00 -0.75 4.36 4.65 2wh2N1 GLN 131 HB2 -0.14 -0.01 0.00 -0.04 2.15 1.96 2wh2N1 GLN 131 HB3 -0.11 0.00 0.18 -0.04 2.02 2.05 2wh2N1 GLN 131 HG2 -0.09 -0.01 -0.01 -0.04 2.40 2.25 2wh2N1 GLN 131 HG3 -0.10 -0.05 -0.10 -0.04 2.39 2.10 2wh2N1 GLN 131 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2wh2N1 GLN 131 HE22 -0.19 -0.04 -0.06 -0.04 7.69 7.35 2wh2N1 ALA 132 H -0.32 0.42 -0.02 -0.55 8.40 7.94 2wh2N1 ALA 132 HA -0.26 0.07 0.58 -0.75 4.34 3.98 2wh2N1 ALA 132 HB3 -0.62 0.03 0.01 -0.04 1.41 0.79 2wh2N1 GLN 133 H -0.15 0.05 0.00 -0.55 8.47 7.82 2wh2N1 GLN 133 HA -0.06 -0.01 0.29 -0.75 4.36 3.83 2wh2N1 GLN 133 HB2 -0.10 -0.04 -0.13 -0.04 2.15 1.84 2wh2N1 GLN 133 HB3 -0.15 0.38 0.38 -0.04 2.02 2.60 2wh2N1 GLN 133 HG2 0.04 -0.25 0.21 -0.04 2.40 2.36 2wh2N1 GLN 133 HG3 -0.00 -0.02 0.10 -0.04 2.39 2.43 2wh2N1 GLN 133 HE21 0.05 0.02 0.05 -0.04 6.97 7.04 2wh2N1 GLN 133 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 2wh2N1 ARG 134 H 0.02 0.10 0.03 -0.55 8.46 8.06 2wh2N1 ARG 134 HA 0.12 0.10 -0.10 -0.75 4.34 3.71 2wh2N1 ARG 134 HB2 -0.03 -0.03 -0.02 -0.04 1.90 1.77 2wh2N1 ARG 134 HB3 -0.00 0.38 0.37 -0.04 1.80 2.51 2wh2N1 ARG 134 HG2 0.05 -0.04 -0.42 -0.04 1.67 1.21 2wh2N1 ARG 134 HG3 0.03 -0.06 -0.13 -0.04 1.67 1.47 2wh2N1 ARG 134 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 2wh2N1 ARG 134 HD3 0.24 0.04 -0.02 -0.04 3.22 3.43 2wh2N1 PRO 135 HA 0.02 -0.03 0.46 -0.51 4.44 4.38 2wh2N1 PRO 135 HB2 0.04 0.06 0.20 -0.04 2.28 2.54 2wh2N1 PRO 135 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 2wh2N1 PRO 135 HG2 0.06 0.08 0.14 -0.04 2.03 2.26 2wh2N1 PRO 135 HG3 0.03 -0.04 0.13 -0.04 2.03 2.12 2wh2N1 PRO 135 HD2 0.12 0.84 0.19 -0.04 3.68 4.79 2wh2N1 PRO 135 HD3 0.07 -0.19 0.22 -0.04 3.65 3.71 2wh2N1 GLU 136 H 0.02 0.02 0.31 -0.55 8.60 8.40 2wh2N1 GLU 136 HA 0.01 0.17 0.64 -0.75 4.29 4.36 2wh2N1 GLU 136 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 2wh2N1 GLU 136 HB3 0.01 -0.09 0.17 -0.04 1.99 2.04 2wh2N1 GLU 136 HG2 0.01 -0.03 -0.24 -0.04 2.34 2.04 2wh2N1 GLU 136 HG3 0.01 0.16 0.06 -0.04 2.34 2.53 2wh2N1 LYS 137 H 0.01 0.75 0.53 -0.55 8.42 9.15 2wh2N1 LYS 137 HA -0.00 0.12 0.89 -0.75 4.32 4.58 2wh2N1 LYS 137 HB2 -0.01 0.07 -0.02 -0.04 1.87 1.87 2wh2N1 LYS 137 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.72 2wh2N1 LYS 137 HG2 -0.02 0.02 0.03 -0.04 1.46 1.44 2wh2N1 LYS 137 HG3 -0.02 -0.01 0.10 -0.04 1.46 1.49 2wh2N1 LYS 137 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 2wh2N1 LYS 137 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.52 2wh2N1 LYS 137 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.87 2wh2N1 LYS 137 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 2wh2N1 LEU 138 H -0.01 0.13 0.05 -0.55 8.37 7.99 2wh2N1 LEU 138 HA 0.00 0.12 0.77 -0.75 4.35 4.49 2wh2N1 LEU 138 HB2 -0.00 -0.04 0.06 -0.04 1.64 1.62 2wh2N1 LEU 138 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 2wh2N1 LEU 138 HG 0.00 -0.03 -0.29 -0.04 1.64 1.28 2wh2N1 LEU 138 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 2wh2N1 LEU 138 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83