============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 17 1.000 -2.061 -9.311 14.893 -99.200 -91.000 TYR 19 0.840 -3.272 -14.350 7.953 -99.200 -91.000 PHE 26 1.000 14.958 -19.771 5.673 -99.200 -91.000 TRP 30 1.040 -0.505 -18.430 3.463 -99.200 -91.000 TRP6 30 1.020 -0.710 -16.336 2.396 -99.200 -91.000 PHE 33 1.000 4.984 -10.718 8.624 -99.200 -91.000 TYR 38 0.840 -0.919 4.303 11.813 -99.200 -91.000 PHE 91 1.000 -5.188 -7.772 1.102 -99.200 -91.000 PHE 92 1.000 -4.781 -10.863 -7.159 -99.200 -91.000 TYR 100 0.840 5.030 -6.081 -2.107 -99.200 -91.000 TRP 112 1.040 -8.432 -5.934 6.812 -99.200 -91.000 TRP6 112 1.020 -7.038 -4.191 7.578 -99.200 -91.000 PHE 121 1.000 -6.947 2.118 -5.345 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9wA12 GLY 1 HA2 -0.01 -0.03 0.11 -0.51 4.01 3.57 2d9wA12 GLY 1 HA3 -0.01 -0.07 0.17 -0.51 4.01 3.59 2d9wA12 SER 2 H -0.01 0.21 0.06 -0.55 8.46 8.17 2d9wA12 SER 2 HA -0.00 0.06 0.53 -0.75 4.49 4.33 2d9wA12 SER 2 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2d9wA12 SER 2 HB3 -0.01 0.12 -0.14 -0.04 3.93 3.86 2d9wA12 SER 3 H -0.00 0.10 0.11 -0.55 8.46 8.12 2d9wA12 SER 3 HA -0.00 0.00 0.37 -0.75 4.49 4.11 2d9wA12 SER 3 HB2 -0.00 -0.03 0.09 -0.04 3.95 3.96 2d9wA12 SER 3 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2d9wA12 GLY 4 H -0.00 0.05 0.14 -0.55 8.43 8.08 2d9wA12 GLY 4 HA2 -0.00 -0.04 0.36 -0.51 4.01 3.82 2d9wA12 GLY 4 HA3 -0.00 0.08 0.46 -0.51 4.01 4.04 2d9wA12 SER 5 H -0.01 0.08 0.03 -0.55 8.46 8.02 2d9wA12 SER 5 HA -0.01 0.21 0.89 -0.75 4.49 4.83 2d9wA12 SER 5 HB2 -0.01 0.19 -0.13 -0.04 3.95 3.96 2d9wA12 SER 5 HB3 -0.01 -0.06 0.14 -0.04 3.93 3.96 2d9wA12 SER 6 H -0.01 0.22 0.01 -0.55 8.46 8.14 2d9wA12 SER 6 HA -0.01 0.12 0.80 -0.75 4.49 4.64 2d9wA12 SER 6 HB2 -0.01 0.00 0.13 -0.04 3.95 4.04 2d9wA12 SER 6 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2d9wA12 GLY 7 H -0.01 0.24 0.19 -0.55 8.43 8.30 2d9wA12 GLY 7 HA2 -0.01 0.14 0.67 -0.51 4.01 4.30 2d9wA12 GLY 7 HA3 -0.02 0.06 0.25 -0.51 4.01 3.79 2d9wA12 MET 8 H -0.02 0.20 0.16 -0.55 8.47 8.26 2d9wA12 MET 8 HA -0.01 0.18 0.96 -0.75 4.52 4.90 2d9wA12 MET 8 HB2 -0.02 0.00 0.10 -0.04 2.15 2.20 2d9wA12 MET 8 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 2d9wA12 MET 8 HG2 -0.01 0.02 -0.22 -0.04 2.63 2.38 2d9wA12 MET 8 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 2d9wA12 MET 8 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.03 2d9wA12 GLY 9 H -0.00 0.17 -0.00 -0.55 8.43 8.04 2d9wA12 GLY 9 HA2 -0.00 0.03 0.41 -0.51 4.01 3.94 2d9wA12 GLY 9 HA3 -0.00 0.12 0.30 -0.51 4.01 3.92 2d9wA12 ASP 10 H 0.01 0.10 0.06 -0.55 8.40 8.02 2d9wA12 ASP 10 HA 0.01 0.20 0.77 -0.75 4.63 4.85 2d9wA12 ASP 10 HB2 0.02 -0.05 0.08 -0.04 2.71 2.73 2d9wA12 ASP 10 HB3 0.02 0.04 0.06 -0.04 2.70 2.77 2d9wA12 GLY 11 H 0.05 0.01 -0.06 -0.55 8.43 7.88 2d9wA12 GLY 11 HA2 0.10 0.25 0.83 -0.51 4.01 4.68 2d9wA12 GLY 11 HA3 0.15 -0.05 0.34 -0.51 4.01 3.94 2d9wA12 ALA 12 H 0.19 0.08 0.09 -0.55 8.40 8.22 2d9wA12 ALA 12 HA -0.09 0.09 0.54 -0.75 4.34 4.12 2d9wA12 ALA 12 HB3 -0.36 -0.00 -0.00 -0.04 1.41 1.01 2d9wA12 VAL 13 H -0.04 0.28 0.37 -0.55 8.24 8.30 2d9wA12 VAL 13 HA -0.04 0.04 0.41 -0.75 4.13 3.78 2d9wA12 VAL 13 HB -0.07 -0.07 0.03 -0.04 2.12 1.97 2d9wA12 VAL 13 HG13 -0.07 -0.00 -0.10 -0.04 0.97 0.76 2d9wA12 VAL 13 HG23 -0.00 -0.03 -0.13 -0.04 0.95 0.75 2d9wA12 LYS 14 H -0.14 0.23 0.06 -0.55 8.42 8.03 2d9wA12 LYS 14 HA -0.19 0.21 0.89 -0.75 4.32 4.48 2d9wA12 LYS 14 HB2 -0.32 0.05 -0.13 -0.04 1.87 1.43 2d9wA12 LYS 14 HB3 -0.44 -0.06 -0.02 -0.04 1.79 1.23 2d9wA12 LYS 14 HG2 -0.58 0.04 -0.17 -0.04 1.46 0.72 2d9wA12 LYS 14 HG3 -0.40 0.04 0.07 -0.04 1.46 1.13 2d9wA12 LYS 14 HD2 -0.67 0.03 -0.08 -0.04 1.69 0.93 2d9wA12 LYS 14 HD3 -1.64 -0.05 -0.13 -0.04 1.68 -0.18 2d9wA12 LYS 14 HE2 -1.75 -0.04 -0.10 -0.04 2.99 1.06 2d9wA12 LYS 14 HE3 -0.60 0.06 -0.01 -0.04 2.99 2.39 2d9wA12 GLN 15 H -0.17 0.24 0.18 -0.55 8.47 8.17 2d9wA12 GLN 15 HA -0.03 0.19 1.05 -0.75 4.36 4.82 2d9wA12 GLN 15 HB2 -0.10 -0.00 0.07 -0.04 2.15 2.08 2d9wA12 GLN 15 HB3 -0.13 0.02 0.03 -0.04 2.02 1.90 2d9wA12 GLN 15 HG2 -0.13 -0.01 -0.01 -0.04 2.40 2.22 2d9wA12 GLN 15 HG3 -0.11 0.01 -0.45 -0.04 2.39 1.79 2d9wA12 GLN 15 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.78 2d9wA12 GLN 15 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 2d9wA12 GLY 16 H -0.02 0.61 0.35 -0.55 8.43 8.82 2d9wA12 GLY 16 HA2 -0.09 0.05 0.44 -0.51 4.01 3.90 2d9wA12 GLY 16 HA3 0.31 0.04 0.37 -0.51 4.01 4.22 2d9wA12 PHE 17 H 0.12 0.16 0.20 -0.55 8.34 8.26 2d9wA12 PHE 17 HA -0.06 0.21 1.09 -0.75 4.62 5.11 2d9wA12 PHE 17 HB2 -0.06 -0.01 0.14 -0.04 3.15 3.17 2d9wA12 PHE 17 HB3 -0.11 -0.01 -0.02 -0.04 3.06 2.88 2d9wA12 PHE 17 HD2 0.01 0.00 -0.20 -0.04 7.28 7.05 2d9wA12 PHE 17 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 2d9wA12 PHE 17 HZ 0.02 0.04 -0.05 -0.04 7.32 7.30 2d9wA12 LEU 18 H -0.04 0.38 0.34 -0.55 8.37 8.50 2d9wA12 LEU 18 HA -0.53 0.23 1.03 -0.75 4.35 4.33 2d9wA12 LEU 18 HB2 -0.15 0.02 0.06 -0.04 1.64 1.52 2d9wA12 LEU 18 HB3 -0.13 0.03 -0.03 -0.04 1.64 1.47 2d9wA12 LEU 18 HG -0.63 -0.05 -0.38 -0.04 1.64 0.54 2d9wA12 LEU 18 HD13 -0.69 0.01 -0.13 -0.04 0.93 0.07 2d9wA12 LEU 18 HD23 -0.68 0.01 -0.06 -0.04 0.89 0.12 2d9wA12 TYR 19 H -0.39 0.48 0.28 -0.55 8.29 8.11 2d9wA12 TYR 19 HA 0.06 0.37 0.91 -0.75 4.56 5.14 2d9wA12 TYR 19 HB2 -0.35 -0.12 0.13 -0.04 3.06 2.67 2d9wA12 TYR 19 HB3 0.19 -0.03 -0.12 -0.04 2.98 2.98 2d9wA12 TYR 19 HD2 -0.27 -0.05 -0.26 -0.04 7.15 6.52 2d9wA12 TYR 19 HE2 -0.14 -0.04 -0.15 -0.04 6.85 6.48 2d9wA12 LEU 20 H 0.39 0.59 0.24 -0.55 8.37 9.04 2d9wA12 LEU 20 HA 0.25 0.13 0.94 -0.75 4.35 4.92 2d9wA12 LEU 20 HB2 0.15 -0.01 -0.12 -0.04 1.64 1.62 2d9wA12 LEU 20 HB3 0.36 0.03 0.11 -0.04 1.64 2.10 2d9wA12 LEU 20 HG 0.08 0.04 -0.36 -0.04 1.64 1.36 2d9wA12 LEU 20 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 2d9wA12 LEU 20 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 2d9wA12 GLN 21 H 0.14 0.36 0.13 -0.55 8.47 8.55 2d9wA12 GLN 21 HA -0.48 0.03 0.40 -0.75 4.36 3.56 2d9wA12 GLN 21 HB2 -1.04 0.05 0.14 -0.04 2.15 1.26 2d9wA12 GLN 21 HB3 -0.34 0.00 0.10 -0.04 2.02 1.75 2d9wA12 GLN 21 HG2 -0.51 0.01 -0.20 -0.04 2.40 1.65 2d9wA12 GLN 21 HG3 -1.39 -0.03 -0.15 -0.04 2.39 0.78 2d9wA12 GLN 21 HE21 -1.65 -0.01 -0.06 -0.04 6.97 5.20 2d9wA12 GLN 21 HE22 -0.21 -0.16 0.03 -0.04 7.69 7.30 2d9wA12 GLN 22 H -0.18 0.24 0.26 -0.55 8.47 8.24 2d9wA12 GLN 22 HA -0.04 0.19 0.95 -0.75 4.36 4.70 2d9wA12 GLN 22 HB2 -0.04 -0.05 0.19 -0.04 2.15 2.21 2d9wA12 GLN 22 HB3 -0.03 -0.00 -0.04 -0.04 2.02 1.90 2d9wA12 GLN 22 HG2 0.05 0.22 -0.28 -0.04 2.40 2.35 2d9wA12 GLN 22 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.36 2d9wA12 GLN 22 HE21 -0.08 -0.00 -0.08 -0.04 6.97 6.76 2d9wA12 GLN 22 HE22 -0.05 -0.01 -0.08 -0.04 7.69 7.51 2d9wA12 GLN 23 H -0.06 0.24 0.09 -0.55 8.47 8.19 2d9wA12 GLN 23 HA -0.10 0.07 0.61 -0.75 4.36 4.18 2d9wA12 GLN 23 HB2 -0.04 0.01 0.21 -0.04 2.15 2.29 2d9wA12 GLN 23 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 2d9wA12 GLN 23 HG2 -0.09 -0.05 -0.05 -0.04 2.40 2.17 2d9wA12 GLN 23 HG3 -0.05 0.04 0.04 -0.04 2.39 2.37 2d9wA12 GLN 23 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.88 2d9wA12 GLN 23 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 2d9wA12 GLN 24 H -0.10 0.17 0.33 -0.55 8.47 8.32 2d9wA12 GLN 24 HA -0.01 0.26 0.94 -0.75 4.36 4.80 2d9wA12 GLN 24 HB2 -0.12 0.08 -0.09 -0.04 2.15 1.99 2d9wA12 GLN 24 HB3 -0.24 -0.15 0.07 -0.04 2.02 1.66 2d9wA12 GLN 24 HG2 0.11 -0.19 0.03 -0.04 2.40 2.31 2d9wA12 GLN 24 HG3 0.05 0.10 0.08 -0.04 2.39 2.59 2d9wA12 GLN 24 HE21 0.17 0.04 -0.04 -0.04 6.97 7.11 2d9wA12 GLN 24 HE22 0.19 0.02 -0.01 -0.04 7.69 7.84 2d9wA12 THR 25 H 0.07 0.19 0.14 -0.55 8.28 8.14 2d9wA12 THR 25 HA 0.03 0.13 0.39 -0.75 4.39 4.19 2d9wA12 THR 25 HB 0.07 0.01 0.14 -0.04 4.32 4.50 2d9wA12 THR 25 HG23 0.19 -0.01 -0.06 -0.04 1.22 1.30 2d9wA12 PHE 26 H 0.28 -0.01 -0.19 -0.55 8.34 7.86 2d9wA12 PHE 26 HA -0.01 0.29 0.84 -0.75 4.62 4.98 2d9wA12 PHE 26 HB2 -0.01 0.05 0.13 -0.04 3.15 3.29 2d9wA12 PHE 26 HB3 -0.01 -0.03 -0.04 -0.04 3.06 2.93 2d9wA12 PHE 26 HD2 -0.00 -0.04 0.02 -0.04 7.28 7.21 2d9wA12 PHE 26 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 2d9wA12 PHE 26 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25 2d9wA12 GLY 27 H -0.19 0.13 -0.60 -0.55 8.43 7.23 2d9wA12 GLY 27 HA2 -0.40 0.26 0.88 -0.51 4.01 4.23 2d9wA12 GLY 27 HA3 -0.38 -0.11 0.35 -0.51 4.01 3.36 2d9wA12 LYS 28 H -0.18 0.10 0.30 -0.55 8.42 8.09 2d9wA12 LYS 28 HA -0.18 0.08 0.43 -0.75 4.32 3.89 2d9wA12 LYS 28 HB2 -0.11 0.27 -0.18 -0.04 1.87 1.81 2d9wA12 LYS 28 HB3 -0.13 -0.03 0.25 -0.04 1.79 1.84 2d9wA12 LYS 28 HG2 -0.11 -0.06 0.07 -0.04 1.46 1.32 2d9wA12 LYS 28 HG3 -0.09 0.00 0.08 -0.04 1.46 1.40 2d9wA12 LYS 28 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 2d9wA12 LYS 28 HD3 -0.06 0.07 -0.06 -0.04 1.68 1.59 2d9wA12 LYS 28 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.91 2d9wA12 LYS 28 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 2d9wA12 LYS 29 H -0.19 0.11 0.05 -0.55 8.42 7.84 2d9wA12 LYS 29 HA -0.20 0.19 0.79 -0.75 4.32 4.36 2d9wA12 LYS 29 HB2 -0.10 -0.06 -0.14 -0.04 1.87 1.53 2d9wA12 LYS 29 HB3 -0.05 0.03 -0.03 -0.04 1.79 1.70 2d9wA12 LYS 29 HG2 -0.10 0.24 -0.46 -0.04 1.46 1.10 2d9wA12 LYS 29 HG3 -0.07 0.00 -0.11 -0.04 1.46 1.24 2d9wA12 LYS 29 HD2 -0.04 -0.11 0.12 -0.04 1.69 1.62 2d9wA12 LYS 29 HD3 -0.04 0.05 0.02 -0.04 1.68 1.67 2d9wA12 LYS 29 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2d9wA12 LYS 29 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 2d9wA12 TRP 30 H 0.04 0.18 0.08 -0.55 7.97 7.73 2d9wA12 TRP 30 HA -0.05 0.03 0.48 -0.75 4.62 4.33 2d9wA12 TRP 30 HB2 -0.15 0.04 0.11 -0.04 3.23 3.18 2d9wA12 TRP 30 HB3 -0.22 0.00 -0.11 -0.04 3.23 2.86 2d9wA12 TRP 30 HD1 -0.11 0.09 -0.12 -0.04 7.22 7.05 2d9wA12 TRP 30 HE1 -0.07 -0.16 -0.44 -0.04 10.20 9.49 2d9wA12 TRP 30 HE3 0.04 -0.03 -0.23 -0.04 7.59 7.33 2d9wA12 TRP 30 HZ2 -0.06 -0.12 -0.10 -0.04 7.44 7.11 2d9wA12 TRP 30 HZ3 0.01 0.11 -0.14 -0.04 7.13 7.07 2d9wA12 TRP 30 HH2 -0.08 0.14 -0.17 -0.04 7.19 7.04 2d9wA12 ARG 31 H 0.25 0.19 0.12 -0.55 8.46 8.47 2d9wA12 ARG 31 HA -0.09 0.17 0.95 -0.75 4.34 4.61 2d9wA12 ARG 31 HB2 0.17 0.05 0.12 -0.04 1.90 2.20 2d9wA12 ARG 31 HB3 -0.34 0.06 -0.02 -0.04 1.80 1.46 2d9wA12 ARG 31 HG2 0.09 -0.01 -0.03 -0.04 1.67 1.68 2d9wA12 ARG 31 HG3 -0.02 0.07 -0.07 -0.04 1.67 1.60 2d9wA12 ARG 31 HD2 -0.00 -0.05 -0.80 -0.04 3.22 2.32 2d9wA12 ARG 31 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2d9wA12 ARG 32 H -0.28 0.16 0.15 -0.55 8.46 7.93 2d9wA12 ARG 32 HA -0.15 0.32 0.82 -0.75 4.34 4.58 2d9wA12 ARG 32 HB2 -0.02 -0.01 -0.05 -0.04 1.90 1.78 2d9wA12 ARG 32 HB3 0.21 -0.03 -0.06 -0.04 1.80 1.88 2d9wA12 ARG 32 HG2 -0.23 0.01 -0.14 -0.04 1.67 1.27 2d9wA12 ARG 32 HG3 -0.28 0.01 -0.08 -0.04 1.67 1.27 2d9wA12 ARG 32 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.10 2d9wA12 ARG 32 HD3 -0.10 -0.05 0.09 -0.04 3.22 3.11 2d9wA12 PHE 33 H 0.03 0.40 0.33 -0.55 8.34 8.55 2d9wA12 PHE 33 HA 0.14 0.17 0.81 -0.75 4.62 4.98 2d9wA12 PHE 33 HB2 0.04 -0.02 -0.02 -0.04 3.15 3.11 2d9wA12 PHE 33 HB3 0.06 0.07 0.07 -0.04 3.06 3.21 2d9wA12 PHE 33 HD2 0.05 0.01 0.01 -0.04 7.28 7.30 2d9wA12 PHE 33 HE2 0.05 -0.01 -0.00 -0.04 7.38 7.37 2d9wA12 PHE 33 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 2d9wA12 GLY 34 H 0.31 0.34 0.22 -0.55 8.43 8.76 2d9wA12 GLY 34 HA2 -0.03 0.04 0.46 -0.51 4.01 3.97 2d9wA12 GLY 34 HA3 0.12 0.04 0.37 -0.51 4.01 4.03 2d9wA12 ALA 35 H -0.12 0.34 0.58 -0.55 8.40 8.65 2d9wA12 ALA 35 HA -0.02 0.45 1.03 -0.75 4.34 5.05 2d9wA12 ALA 35 HB3 -0.13 -0.05 0.11 -0.04 1.41 1.30 2d9wA12 SER 36 H -0.03 0.39 0.28 -0.55 8.46 8.55 2d9wA12 SER 36 HA -0.11 0.18 1.09 -0.75 4.49 4.90 2d9wA12 SER 36 HB2 -0.16 -0.05 0.11 -0.04 3.95 3.81 2d9wA12 SER 36 HB3 -0.53 0.00 -0.00 -0.04 3.93 3.35 2d9wA12 LEU 37 H -0.13 0.57 0.28 -0.55 8.37 8.54 2d9wA12 LEU 37 HA -0.02 0.17 0.95 -0.75 4.35 4.70 2d9wA12 LEU 37 HB2 0.31 -0.01 -0.03 -0.04 1.64 1.88 2d9wA12 LEU 37 HB3 -0.03 -0.04 0.23 -0.04 1.64 1.76 2d9wA12 LEU 37 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 2d9wA12 LEU 37 HD13 0.13 0.00 -0.08 -0.04 0.93 0.94 2d9wA12 LEU 37 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.75 2d9wA12 TYR 38 H 0.05 0.37 0.29 -0.55 8.29 8.45 2d9wA12 TYR 38 HA 0.01 0.12 0.90 -0.75 4.56 4.84 2d9wA12 TYR 38 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 2d9wA12 TYR 38 HB3 0.01 0.08 0.07 -0.04 2.98 3.09 2d9wA12 TYR 38 HD2 0.01 0.07 -0.17 -0.04 7.15 7.01 2d9wA12 TYR 38 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.73 2d9wA12 GLY 39 H 0.16 0.25 0.22 -0.55 8.43 8.51 2d9wA12 GLY 39 HA2 0.06 0.13 0.33 -0.51 4.01 4.02 2d9wA12 GLY 39 HA3 0.07 0.10 0.92 -0.51 4.01 4.59 2d9wA12 GLY 40 H 0.04 0.20 -0.02 -0.55 8.43 8.09 2d9wA12 GLY 40 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2d9wA12 GLY 40 HA3 0.01 0.14 0.65 -0.51 4.01 4.30 2d9wA12 SER 41 H 0.02 0.23 -0.54 -0.55 8.46 7.62 2d9wA12 SER 41 HA 0.01 0.04 0.46 -0.75 4.49 4.24 2d9wA12 SER 41 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 2d9wA12 SER 41 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 2d9wA12 ASP 42 H 0.01 0.06 0.12 -0.55 8.40 8.03 2d9wA12 ASP 42 HA 0.01 0.12 0.35 -0.75 4.63 4.36 2d9wA12 ASP 42 HB2 0.01 -0.01 0.03 -0.04 2.71 2.70 2d9wA12 ASP 42 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 2d9wA12 CYS 43 H 0.01 0.14 0.14 -0.55 8.50 8.24 2d9wA12 CYS 43 HA 0.01 0.04 0.34 -0.75 4.58 4.21 2d9wA12 CYS 43 HB2 0.01 -0.01 0.16 -0.04 2.97 3.09 2d9wA12 CYS 43 HB3 0.01 -0.04 0.03 -0.04 2.97 2.92 2d9wA12 ALA 44 H 0.01 0.08 -0.44 -0.55 8.40 7.51 2d9wA12 ALA 44 HA 0.01 0.14 0.86 -0.75 4.34 4.59 2d9wA12 ALA 44 HB3 0.02 0.02 -0.12 -0.04 1.41 1.29 2d9wA12 LEU 45 H 0.01 0.14 0.13 -0.55 8.37 8.10 2d9wA12 LEU 45 HA 0.02 0.22 0.87 -0.75 4.35 4.70 2d9wA12 LEU 45 HB2 0.01 0.05 -0.01 -0.04 1.64 1.64 2d9wA12 LEU 45 HB3 0.00 -0.01 0.08 -0.04 1.64 1.67 2d9wA12 LEU 45 HG 0.02 -0.05 -0.48 -0.04 1.64 1.09 2d9wA12 LEU 45 HD13 0.02 0.02 -0.07 -0.04 0.93 0.87 2d9wA12 LEU 45 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2d9wA12 ALA 46 H 0.03 0.23 0.13 -0.55 8.40 8.25 2d9wA12 ALA 46 HA 0.10 0.24 0.74 -0.75 4.34 4.66 2d9wA12 ALA 46 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 2d9wA12 ARG 47 H 0.14 0.31 0.22 -0.55 8.46 8.58 2d9wA12 ARG 47 HA 0.06 -0.13 0.78 -0.75 4.34 4.29 2d9wA12 ARG 47 HB2 0.06 0.03 -0.12 -0.04 1.90 1.83 2d9wA12 ARG 47 HB3 0.05 0.06 -0.13 -0.04 1.80 1.74 2d9wA12 ARG 47 HG2 0.08 -0.00 -0.21 -0.04 1.67 1.49 2d9wA12 ARG 47 HG3 0.17 0.01 -0.13 -0.04 1.67 1.69 2d9wA12 ARG 47 HD2 0.03 0.02 -0.14 -0.04 3.22 3.08 2d9wA12 ARG 47 HD3 0.04 -0.02 -0.21 -0.04 3.22 2.99 2d9wA12 LEU 48 H 0.05 0.42 0.24 -0.55 8.37 8.54 2d9wA12 LEU 48 HA 0.05 0.35 1.04 -0.75 4.35 5.03 2d9wA12 LEU 48 HB2 0.04 -0.04 0.10 -0.04 1.64 1.69 2d9wA12 LEU 48 HB3 0.01 -0.02 0.17 -0.04 1.64 1.75 2d9wA12 LEU 48 HG -0.04 0.09 -0.08 -0.04 1.64 1.56 2d9wA12 LEU 48 HD13 0.06 -0.02 -0.22 -0.04 0.93 0.71 2d9wA12 LEU 48 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.65 2d9wA12 GLU 49 H 0.06 0.43 0.35 -0.55 8.60 8.90 2d9wA12 GLU 49 HA 0.03 0.04 0.93 -0.75 4.29 4.54 2d9wA12 GLU 49 HB2 0.08 0.08 0.10 -0.04 2.09 2.31 2d9wA12 GLU 49 HB3 0.14 -0.04 0.02 -0.04 1.99 2.07 2d9wA12 GLU 49 HG2 0.25 0.09 0.15 -0.04 2.34 2.79 2d9wA12 GLU 49 HG3 0.07 -0.08 0.05 -0.04 2.34 2.34 2d9wA12 LEU 50 H 0.00 0.37 0.37 -0.55 8.37 8.57 2d9wA12 LEU 50 HA 0.04 0.35 0.85 -0.75 4.35 4.83 2d9wA12 LEU 50 HB2 -0.09 0.16 0.08 -0.04 1.64 1.74 2d9wA12 LEU 50 HB3 -0.08 -0.11 -0.02 -0.04 1.64 1.39 2d9wA12 LEU 50 HG -0.05 -0.03 -0.44 -0.04 1.64 1.08 2d9wA12 LEU 50 HD13 -0.14 -0.02 -0.17 -0.04 0.93 0.56 2d9wA12 LEU 50 HD23 0.04 0.05 -0.12 -0.04 0.89 0.82 2d9wA12 GLN 51 H 0.12 0.14 0.09 -0.55 8.47 8.27 2d9wA12 GLN 51 HA 0.03 0.10 0.79 -0.75 4.36 4.53 2d9wA12 GLN 51 HB2 0.07 0.08 -0.21 -0.04 2.15 2.06 2d9wA12 GLN 51 HB3 0.13 -0.12 0.07 -0.04 2.02 2.06 2d9wA12 GLN 51 HG2 0.07 0.06 -0.06 -0.04 2.40 2.43 2d9wA12 GLN 51 HG3 0.05 0.03 0.06 -0.04 2.39 2.49 2d9wA12 GLN 51 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 2d9wA12 GLN 51 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 2d9wA12 GLU 52 H 0.04 0.22 0.15 -0.55 8.60 8.47 2d9wA12 GLU 52 HA 0.33 0.14 0.96 -0.75 4.29 4.97 2d9wA12 GLU 52 HB2 -0.09 -0.02 0.00 -0.04 2.09 1.95 2d9wA12 GLU 52 HB3 0.03 0.02 0.13 -0.04 1.99 2.13 2d9wA12 GLU 52 HG2 0.16 0.02 -0.07 -0.04 2.34 2.40 2d9wA12 GLU 52 HG3 0.34 0.03 0.03 -0.04 2.34 2.69 2d9wA12 GLY 53 H 0.18 0.15 0.11 -0.55 8.43 8.32 2d9wA12 GLY 53 HA2 0.08 0.02 0.34 -0.51 4.01 3.93 2d9wA12 GLY 53 HA3 0.07 0.23 0.92 -0.51 4.01 4.73 2d9wA12 PRO 54 HA 0.05 0.09 0.46 -0.51 4.44 4.52 2d9wA12 PRO 54 HB2 -0.02 0.06 -0.00 -0.04 2.28 2.28 2d9wA12 PRO 54 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 2d9wA12 PRO 54 HG2 0.01 0.05 0.14 -0.04 2.03 2.19 2d9wA12 PRO 54 HG3 -0.01 0.06 0.12 -0.04 2.03 2.15 2d9wA12 PRO 54 HD2 0.05 0.15 0.23 -0.04 3.68 4.07 2d9wA12 PRO 54 HD3 0.06 0.06 0.24 -0.04 3.65 3.98 2d9wA12 GLU 55 H 0.03 0.14 -0.10 -0.55 8.60 8.12 2d9wA12 GLU 55 HA 0.03 0.15 0.71 -0.75 4.29 4.42 2d9wA12 GLU 55 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 2d9wA12 GLU 55 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 2d9wA12 GLU 55 HG2 0.01 0.08 -0.02 -0.04 2.34 2.38 2d9wA12 GLU 55 HG3 0.00 -0.12 -0.70 -0.04 2.34 1.49 2d9wA12 LYS 56 H 0.03 0.26 0.08 -0.55 8.42 8.24 2d9wA12 LYS 56 HA 0.02 0.19 0.79 -0.75 4.32 4.56 2d9wA12 LYS 56 HB2 0.03 0.02 0.02 -0.04 1.87 1.89 2d9wA12 LYS 56 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 2d9wA12 LYS 56 HG2 0.03 0.04 0.08 -0.04 1.46 1.57 2d9wA12 LYS 56 HG3 0.04 -0.16 -0.36 -0.04 1.46 0.94 2d9wA12 LYS 56 HD2 0.04 -0.01 0.04 -0.04 1.69 1.72 2d9wA12 LYS 56 HD3 0.03 0.09 -0.04 -0.04 1.68 1.71 2d9wA12 LYS 56 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 2d9wA12 LYS 56 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 2d9wA12 PRO 57 HA 0.02 0.06 0.45 -0.51 4.44 4.46 2d9wA12 PRO 57 HB2 0.01 0.06 0.10 -0.04 2.28 2.41 2d9wA12 PRO 57 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2d9wA12 PRO 57 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2d9wA12 PRO 57 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2d9wA12 PRO 57 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 2d9wA12 PRO 57 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 2d9wA12 ARG 58 H 0.02 0.27 0.30 -0.55 8.46 8.50 2d9wA12 ARG 58 HA 0.02 0.03 0.29 -0.75 4.34 3.93 2d9wA12 ARG 58 HB2 0.01 -0.01 -0.25 -0.04 1.90 1.62 2d9wA12 ARG 58 HB3 0.01 0.01 0.22 -0.04 1.80 2.00 2d9wA12 ARG 58 HG2 0.01 0.02 0.08 -0.04 1.67 1.74 2d9wA12 ARG 58 HG3 0.01 -0.02 0.06 -0.04 1.67 1.68 2d9wA12 ARG 58 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2d9wA12 ARG 58 HD3 0.01 0.00 0.03 -0.04 3.22 3.22 2d9wA12 ARG 59 H 0.02 0.03 -1.00 -0.55 8.46 6.95 2d9wA12 ARG 59 HA 0.02 0.15 0.88 -0.75 4.34 4.63 2d9wA12 ARG 59 HB2 0.02 0.16 -0.08 -0.04 1.90 1.95 2d9wA12 ARG 59 HB3 0.02 -0.10 -0.04 -0.04 1.80 1.63 2d9wA12 ARG 59 HG2 0.02 -0.05 -0.33 -0.04 1.67 1.26 2d9wA12 ARG 59 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 2d9wA12 ARG 59 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2d9wA12 ARG 59 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.08 2d9wA12 CYS 60 H 0.02 0.25 0.05 -0.55 8.50 8.27 2d9wA12 CYS 60 HA 0.03 0.09 0.77 -0.75 4.58 4.71 2d9wA12 CYS 60 HB2 0.03 0.05 0.05 -0.04 2.97 3.06 2d9wA12 CYS 60 HB3 0.03 0.01 -0.23 -0.04 2.97 2.74 2d9wA12 GLU 61 H 0.02 0.13 0.12 -0.55 8.60 8.33 2d9wA12 GLU 61 HA 0.01 0.01 0.34 -0.75 4.29 3.90 2d9wA12 GLU 61 HB2 0.01 0.06 0.14 -0.04 2.09 2.27 2d9wA12 GLU 61 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 2d9wA12 GLU 61 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 2d9wA12 GLU 61 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 2d9wA12 ALA 62 H 0.01 0.09 0.12 -0.55 8.40 8.07 2d9wA12 ALA 62 HA 0.01 0.22 0.71 -0.75 4.34 4.52 2d9wA12 ALA 62 HB3 0.00 0.00 0.19 -0.04 1.41 1.57 2d9wA12 ALA 63 H 0.00 0.42 -0.58 -0.55 8.40 7.70 2d9wA12 ALA 63 HA -0.00 0.09 0.54 -0.75 4.34 4.21 2d9wA12 ALA 63 HB3 -0.01 0.03 -0.09 -0.04 1.41 1.30 2d9wA12 ARG 64 H -0.01 0.21 0.16 -0.55 8.46 8.26 2d9wA12 ARG 64 HA -0.02 0.19 0.93 -0.75 4.34 4.70 2d9wA12 ARG 64 HB2 0.00 0.06 0.06 -0.04 1.90 1.98 2d9wA12 ARG 64 HB3 0.00 0.04 -0.11 -0.04 1.80 1.69 2d9wA12 ARG 64 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 2d9wA12 ARG 64 HG3 -0.01 -0.04 -0.26 -0.04 1.67 1.32 2d9wA12 ARG 64 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2d9wA12 ARG 64 HD3 0.01 0.02 -0.07 -0.04 3.22 3.13 2d9wA12 LYS 65 H -0.04 0.29 0.10 -0.55 8.42 8.21 2d9wA12 LYS 65 HA -0.05 0.19 0.97 -0.75 4.32 4.67 2d9wA12 LYS 65 HB2 -0.14 -0.04 0.03 -0.04 1.87 1.68 2d9wA12 LYS 65 HB3 -0.14 0.03 -0.08 -0.04 1.79 1.56 2d9wA12 LYS 65 HG2 -0.08 0.08 -0.10 -0.04 1.46 1.32 2d9wA12 LYS 65 HG3 -0.10 -0.03 -0.26 -0.04 1.46 1.03 2d9wA12 LYS 65 HD2 -0.13 0.01 -0.10 -0.04 1.69 1.42 2d9wA12 LYS 65 HD3 -0.25 -0.03 -0.11 -0.04 1.68 1.26 2d9wA12 LYS 65 HE2 -0.16 -0.00 -0.09 -0.04 2.99 2.69 2d9wA12 LYS 65 HE3 -0.16 0.01 -0.11 -0.04 2.99 2.69 2d9wA12 VAL 66 H -0.04 0.27 0.14 -0.55 8.24 8.07 2d9wA12 VAL 66 HA -0.02 0.20 1.02 -0.75 4.13 4.57 2d9wA12 VAL 66 HB 0.01 -0.01 -0.16 -0.04 2.12 1.91 2d9wA12 VAL 66 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2d9wA12 VAL 66 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 2d9wA12 ILE 67 H -0.01 0.82 0.23 -0.55 8.25 8.73 2d9wA12 ILE 67 HA -0.01 0.14 0.96 -0.75 4.18 4.52 2d9wA12 ILE 67 HB -0.03 0.02 0.12 -0.04 1.89 1.96 2d9wA12 ILE 67 HG12 -0.16 0.02 -0.14 -0.04 1.49 1.17 2d9wA12 ILE 67 HG13 -0.12 -0.10 -0.57 -0.04 1.21 0.38 2d9wA12 ILE 67 HG23 0.03 0.00 -0.17 -0.04 0.93 0.74 2d9wA12 ILE 67 HD13 -0.28 0.01 -0.14 -0.04 0.88 0.42 2d9wA12 ARG 68 H 0.01 0.20 0.07 -0.55 8.46 8.19 2d9wA12 ARG 68 HA 0.02 0.00 0.51 -0.75 4.34 4.13 2d9wA12 ARG 68 HB2 0.01 0.02 0.18 -0.04 1.90 2.06 2d9wA12 ARG 68 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 2d9wA12 ARG 68 HG2 0.01 0.04 0.02 -0.04 1.67 1.70 2d9wA12 ARG 68 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 2d9wA12 ARG 68 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 2d9wA12 ARG 68 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2d9wA12 LEU 69 H 0.03 0.19 0.46 -0.55 8.37 8.51 2d9wA12 LEU 69 HA 0.02 0.07 0.46 -0.75 4.35 4.14 2d9wA12 LEU 69 HB2 0.04 0.24 0.02 -0.04 1.64 1.90 2d9wA12 LEU 69 HB3 0.03 0.03 0.07 -0.04 1.64 1.73 2d9wA12 LEU 69 HG 0.06 -0.18 0.07 -0.04 1.64 1.54 2d9wA12 LEU 69 HD13 0.09 0.00 -0.11 -0.04 0.93 0.87 2d9wA12 LEU 69 HD23 0.08 0.02 0.02 -0.04 0.89 0.96 2d9wA12 SER 70 H -0.01 -0.00 -0.25 -0.55 8.46 7.65 2d9wA12 SER 70 HA -0.08 0.35 0.52 -0.75 4.49 4.53 2d9wA12 SER 70 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 2d9wA12 SER 70 HB3 -0.01 -0.11 0.03 -0.04 3.93 3.79 2d9wA12 ASP 71 H -0.02 0.27 -0.50 -0.55 8.40 7.60 2d9wA12 ASP 71 HA -0.03 0.14 0.61 -0.75 4.63 4.60 2d9wA12 ASP 71 HB2 0.01 0.23 0.12 -0.04 2.71 3.03 2d9wA12 ASP 71 HB3 0.02 -0.19 0.08 -0.04 2.70 2.57 2d9wA12 CYS 72 H -0.06 0.16 -0.29 -0.55 8.50 7.76 2d9wA12 CYS 72 HA 0.01 0.04 0.43 -0.75 4.58 4.31 2d9wA12 CYS 72 HB2 -0.23 0.27 0.12 -0.04 2.97 3.09 2d9wA12 CYS 72 HB3 -0.01 -0.09 -0.11 -0.04 2.97 2.72 2d9wA12 LEU 73 H 0.02 0.58 0.41 -0.55 8.37 8.84 2d9wA12 LEU 73 HA -0.03 0.16 0.55 -0.75 4.35 4.26 2d9wA12 LEU 73 HB2 0.04 -0.10 0.08 -0.04 1.64 1.61 2d9wA12 LEU 73 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2d9wA12 LEU 73 HG 0.00 0.12 0.05 -0.04 1.64 1.77 2d9wA12 LEU 73 HD13 0.01 -0.04 -0.24 -0.04 0.93 0.62 2d9wA12 LEU 73 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2d9wA12 ARG 74 H 0.12 0.11 0.13 -0.55 8.46 8.27 2d9wA12 ARG 74 HA 0.46 0.18 0.51 -0.75 4.34 4.74 2d9wA12 ARG 74 HB2 0.12 0.12 -0.29 -0.04 1.90 1.81 2d9wA12 ARG 74 HB3 0.09 -0.11 -0.08 -0.04 1.80 1.66 2d9wA12 ARG 74 HG2 0.05 -0.05 -0.07 -0.04 1.67 1.56 2d9wA12 ARG 74 HG3 0.09 0.04 -0.08 -0.04 1.67 1.68 2d9wA12 ARG 74 HD2 0.20 0.02 0.15 -0.04 3.22 3.54 2d9wA12 ARG 74 HD3 0.13 0.06 0.07 -0.04 3.22 3.44 2d9wA12 VAL 75 H 0.26 0.30 0.13 -0.55 8.24 8.37 2d9wA12 VAL 75 HA 0.26 0.10 0.74 -0.75 4.13 4.47 2d9wA12 VAL 75 HB 0.29 0.09 0.11 -0.04 2.12 2.57 2d9wA12 VAL 75 HG13 0.36 0.01 -0.20 -0.04 0.97 1.10 2d9wA12 VAL 75 HG23 0.17 0.01 -0.07 -0.04 0.95 1.02 2d9wA12 ALA 76 H 0.32 0.21 0.24 -0.55 8.40 8.63 2d9wA12 ALA 76 HA 0.11 0.20 0.62 -0.75 4.34 4.52 2d9wA12 ALA 76 HB3 0.13 0.02 -0.14 -0.04 1.41 1.37 2d9wA12 GLU 77 H 0.14 0.21 0.12 -0.55 8.60 8.52 2d9wA12 GLU 77 HA 0.20 0.09 0.95 -0.75 4.29 4.78 2d9wA12 GLU 77 HB2 0.09 -0.00 0.16 -0.04 2.09 2.30 2d9wA12 GLU 77 HB3 0.10 0.09 0.01 -0.04 1.99 2.15 2d9wA12 GLU 77 HG2 0.06 0.02 -0.09 -0.04 2.34 2.30 2d9wA12 GLU 77 HG3 0.10 -0.02 -0.19 -0.04 2.34 2.19 2d9wA12 ALA 78 H 0.14 0.35 0.41 -0.55 8.40 8.76 2d9wA12 ALA 78 HA 0.20 0.08 0.61 -0.75 4.34 4.47 2d9wA12 ALA 78 HB3 -0.10 -0.04 -0.08 -0.04 1.41 1.14 2d9wA12 GLY 79 H 0.07 0.03 0.04 -0.55 8.43 8.02 2d9wA12 GLY 79 HA2 0.04 0.28 0.97 -0.51 4.01 4.79 2d9wA12 GLY 79 HA3 0.05 -0.02 0.40 -0.51 4.01 3.93 2d9wA12 GLY 80 H 0.03 0.16 0.08 -0.55 8.43 8.16 2d9wA12 GLY 80 HA2 0.02 0.25 0.93 -0.51 4.01 4.71 2d9wA12 GLY 80 HA3 0.02 0.08 0.41 -0.51 4.01 4.02 2d9wA12 GLU 81 H 0.04 0.14 -0.29 -0.55 8.60 7.94 2d9wA12 GLU 81 HA 0.04 0.27 0.85 -0.75 4.29 4.70 2d9wA12 GLU 81 HB2 0.06 -0.08 -0.02 -0.04 2.09 2.01 2d9wA12 GLU 81 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 2d9wA12 GLU 81 HG2 0.05 0.01 0.12 -0.04 2.34 2.48 2d9wA12 GLU 81 HG3 0.05 0.05 0.05 -0.04 2.34 2.44 2d9wA12 ALA 82 H 0.07 0.31 -0.30 -0.55 8.40 7.93 2d9wA12 ALA 82 HA 0.07 0.17 0.55 -0.75 4.34 4.38 2d9wA12 ALA 82 HB3 0.19 -0.04 -0.10 -0.04 1.41 1.43 2d9wA12 SER 83 H 0.12 0.15 0.08 -0.55 8.46 8.26 2d9wA12 SER 83 HA 0.14 0.09 0.29 -0.75 4.49 4.25 2d9wA12 SER 83 HB2 -0.01 -0.08 0.05 -0.04 3.95 3.87 2d9wA12 SER 83 HB3 0.32 -0.00 -0.04 -0.04 3.93 4.18 2d9wA12 SER 84 H 0.53 -0.17 -0.84 -0.55 8.46 7.43 2d9wA12 SER 84 HA -0.29 -0.03 0.29 -0.75 4.49 3.71 2d9wA12 SER 84 HB2 -0.20 0.04 -0.04 -0.04 3.95 3.71 2d9wA12 SER 84 HB3 -0.44 -0.11 -0.01 -0.04 3.93 3.34 2d9wA12 PRO 85 HA -0.02 0.19 0.45 -0.51 4.44 4.54 2d9wA12 PRO 85 HB2 -0.05 -0.21 0.16 -0.04 2.28 2.14 2d9wA12 PRO 85 HB3 -0.07 0.12 0.15 -0.04 2.02 2.18 2d9wA12 PRO 85 HG2 -0.12 -0.08 -0.07 -0.04 2.03 1.71 2d9wA12 PRO 85 HG3 -0.16 0.08 0.03 -0.04 2.03 1.94 2d9wA12 PRO 85 HD2 -0.31 0.01 0.12 -0.04 3.68 3.46 2d9wA12 PRO 85 HD3 -0.26 0.17 0.15 -0.04 3.65 3.67 2d9wA12 ARG 86 H -0.02 0.15 0.18 -0.55 8.46 8.22 2d9wA12 ARG 86 HA -0.01 0.26 0.80 -0.75 4.34 4.64 2d9wA12 ARG 86 HB2 0.00 0.03 0.19 -0.04 1.90 2.08 2d9wA12 ARG 86 HB3 -0.00 0.04 0.11 -0.04 1.80 1.90 2d9wA12 ARG 86 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 2d9wA12 ARG 86 HG3 -0.01 0.02 -0.22 -0.04 1.67 1.43 2d9wA12 ARG 86 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 2d9wA12 ARG 86 HD3 -0.00 0.02 0.04 -0.04 3.22 3.23 2d9wA12 ASP 87 H -0.03 0.01 -0.20 -0.55 8.40 7.63 2d9wA12 ASP 87 HA -0.01 0.26 0.84 -0.75 4.63 4.97 2d9wA12 ASP 87 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 2d9wA12 ASP 87 HB3 -0.01 -0.00 0.18 -0.04 2.70 2.82 2d9wA12 THR 88 H -0.03 0.25 -0.38 -0.55 8.28 7.57 2d9wA12 THR 88 HA 0.00 -0.09 0.90 -0.75 4.39 4.45 2d9wA12 THR 88 HB -0.03 0.07 -0.05 -0.04 4.32 4.26 2d9wA12 THR 88 HG23 -0.05 -0.03 -0.25 -0.04 1.22 0.85 2d9wA12 SER 89 H 0.02 0.53 0.35 -0.55 8.46 8.82 2d9wA12 SER 89 HA 0.02 0.25 0.87 -0.75 4.49 4.88 2d9wA12 SER 89 HB2 0.06 -0.17 0.11 -0.04 3.95 3.91 2d9wA12 SER 89 HB3 0.06 0.22 0.06 -0.04 3.93 4.23 2d9wA12 ALA 90 H -0.00 0.35 0.08 -0.55 8.40 8.28 2d9wA12 ALA 90 HA 0.05 -0.17 0.79 -0.75 4.34 4.26 2d9wA12 ALA 90 HB3 -0.10 0.05 0.07 -0.04 1.41 1.39 2d9wA12 PHE 91 H -0.26 0.40 0.31 -0.55 8.34 8.24 2d9wA12 PHE 91 HA 0.00 -0.04 1.15 -0.75 4.62 4.98 2d9wA12 PHE 91 HB2 0.07 0.14 0.21 -0.04 3.15 3.52 2d9wA12 PHE 91 HB3 0.03 -0.04 -0.01 -0.04 3.06 3.00 2d9wA12 PHE 91 HD2 -0.00 0.10 -0.09 -0.04 7.28 7.25 2d9wA12 PHE 91 HE2 -0.14 0.01 -0.25 -0.04 7.38 6.95 2d9wA12 PHE 91 HZ -0.25 -0.02 -0.15 -0.04 7.32 6.86 2d9wA12 PHE 92 H 0.37 0.67 0.40 -0.55 8.34 9.22 2d9wA12 PHE 92 HA -0.01 0.19 0.88 -0.75 4.62 4.93 2d9wA12 PHE 92 HB2 0.10 -0.11 0.12 -0.04 3.15 3.22 2d9wA12 PHE 92 HB3 0.07 0.04 0.03 -0.04 3.06 3.16 2d9wA12 PHE 92 HD2 0.05 -0.01 -0.15 -0.04 7.28 7.12 2d9wA12 PHE 92 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.25 2d9wA12 PHE 92 HZ 0.03 0.01 -0.08 -0.04 7.32 7.23 2d9wA12 LEU 93 H 0.26 0.20 0.17 -0.55 8.37 8.45 2d9wA12 LEU 93 HA 0.24 0.11 0.64 -0.75 4.35 4.59 2d9wA12 LEU 93 HB2 0.19 0.03 -0.34 -0.04 1.64 1.47 2d9wA12 LEU 93 HB3 0.20 -0.03 0.16 -0.04 1.64 1.92 2d9wA12 LEU 93 HG 0.25 0.04 0.03 -0.04 1.64 1.93 2d9wA12 LEU 93 HD13 0.17 -0.02 -0.09 -0.04 0.93 0.94 2d9wA12 LEU 93 HD23 0.18 -0.02 -0.24 -0.04 0.89 0.77 2d9wA12 GLU 94 H 0.15 0.40 0.25 -0.55 8.60 8.85 2d9wA12 GLU 94 HA 0.03 0.13 1.06 -0.75 4.29 4.77 2d9wA12 GLU 94 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 2d9wA12 GLU 94 HB3 0.06 -0.07 0.16 -0.04 1.99 2.10 2d9wA12 GLU 94 HG2 0.01 0.06 -0.24 -0.04 2.34 2.13 2d9wA12 GLU 94 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.21 2d9wA12 THR 95 H -0.02 0.48 0.18 -0.55 8.28 8.38 2d9wA12 THR 95 HA 0.04 0.31 0.88 -0.75 4.39 4.86 2d9wA12 THR 95 HB 0.09 -0.06 0.04 -0.04 4.32 4.35 2d9wA12 THR 95 HG23 0.14 -0.00 -0.37 -0.04 1.22 0.95 2d9wA12 LYS 96 H 0.02 0.30 0.14 -0.55 8.42 8.33 2d9wA12 LYS 96 HA -0.00 0.07 0.30 -0.75 4.32 3.93 2d9wA12 LYS 96 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 2d9wA12 LYS 96 HB3 0.01 0.03 0.01 -0.04 1.79 1.79 2d9wA12 LYS 96 HG2 -0.00 0.01 0.08 -0.04 1.46 1.51 2d9wA12 LYS 96 HG3 0.00 0.08 0.11 -0.04 1.46 1.61 2d9wA12 LYS 96 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 2d9wA12 LYS 96 HD3 0.00 -0.01 0.03 -0.04 1.68 1.65 2d9wA12 LYS 96 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2d9wA12 LYS 96 HE3 -0.00 0.05 0.02 -0.04 2.99 3.02 2d9wA12 GLU 97 H 0.03 -0.12 -0.75 -0.55 8.60 7.21 2d9wA12 GLU 97 HA 0.01 0.09 0.52 -0.75 4.29 4.16 2d9wA12 GLU 97 HB2 0.11 -0.10 0.11 -0.04 2.09 2.17 2d9wA12 GLU 97 HB3 0.06 0.02 0.00 -0.04 1.99 2.03 2d9wA12 GLU 97 HG2 0.05 -0.07 -0.03 -0.04 2.34 2.25 2d9wA12 GLU 97 HG3 0.09 -0.00 0.01 -0.04 2.34 2.40 2d9wA12 ARG 98 H -0.13 0.07 0.12 -0.55 8.46 7.97 2d9wA12 ARG 98 HA -0.14 0.17 0.54 -0.75 4.34 4.16 2d9wA12 ARG 98 HB2 -0.22 -0.06 0.16 -0.04 1.90 1.74 2d9wA12 ARG 98 HB3 -0.13 0.13 -0.15 -0.04 1.80 1.61 2d9wA12 ARG 98 HG2 -0.17 -0.06 -0.17 -0.04 1.67 1.23 2d9wA12 ARG 98 HG3 -1.26 -0.01 -0.35 -0.04 1.67 0.01 2d9wA12 ARG 98 HD2 -0.07 -0.00 -0.05 -0.04 3.22 3.06 2d9wA12 ARG 98 HD3 0.03 -0.04 -0.09 -0.04 3.22 3.08 2d9wA12 LEU 99 H -0.21 0.16 0.17 -0.55 8.37 7.94 2d9wA12 LEU 99 HA -0.14 0.12 0.92 -0.75 4.35 4.49 2d9wA12 LEU 99 HB2 -0.05 0.01 0.09 -0.04 1.64 1.64 2d9wA12 LEU 99 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.68 2d9wA12 LEU 99 HG 0.08 0.03 -0.28 -0.04 1.64 1.42 2d9wA12 LEU 99 HD13 0.10 0.02 -0.11 -0.04 0.93 0.90 2d9wA12 LEU 99 HD23 0.10 -0.00 -0.06 -0.04 0.89 0.88 2d9wA12 TYR 100 H 0.01 0.80 0.44 -0.55 8.29 8.99 2d9wA12 TYR 100 HA -0.01 0.14 0.95 -0.75 4.56 4.89 2d9wA12 TYR 100 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 2d9wA12 TYR 100 HB3 -0.02 -0.04 -0.06 -0.04 2.98 2.83 2d9wA12 TYR 100 HD2 0.00 0.03 -0.07 -0.04 7.15 7.07 2d9wA12 TYR 100 HE2 -0.00 -0.04 -0.08 -0.04 6.85 6.69 2d9wA12 LEU 101 H 0.06 0.22 0.11 -0.55 8.37 8.21 2d9wA12 LEU 101 HA -0.16 0.24 1.02 -0.75 4.35 4.70 2d9wA12 LEU 101 HB2 -0.06 0.01 -0.02 -0.04 1.64 1.53 2d9wA12 LEU 101 HB3 -0.04 -0.02 0.20 -0.04 1.64 1.73 2d9wA12 LEU 101 HG 0.03 -0.04 -0.20 -0.04 1.64 1.39 2d9wA12 LEU 101 HD13 -0.46 0.05 -0.09 -0.04 0.93 0.38 2d9wA12 LEU 101 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2d9wA12 LEU 102 H -0.42 0.31 0.11 -0.55 8.37 7.82 2d9wA12 LEU 102 HA 0.16 0.17 1.05 -0.75 4.35 4.97 2d9wA12 LEU 102 HB2 -0.94 -0.01 -0.00 -0.04 1.64 0.65 2d9wA12 LEU 102 HB3 -0.15 0.03 0.02 -0.04 1.64 1.50 2d9wA12 LEU 102 HG 0.03 -0.07 -0.13 -0.04 1.64 1.43 2d9wA12 LEU 102 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.58 2d9wA12 LEU 102 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 2d9wA12 ALA 103 H 0.05 0.66 0.41 -0.55 8.40 8.97 2d9wA12 ALA 103 HA -0.12 0.08 1.01 -0.75 4.34 4.55 2d9wA12 ALA 103 HB3 -0.72 0.00 0.00 -0.04 1.41 0.65 2d9wA12 ALA 104 H 0.05 0.28 -0.03 -0.55 8.40 8.15 2d9wA12 ALA 104 HA -0.03 0.18 0.77 -0.75 4.34 4.50 2d9wA12 ALA 104 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 2d9wA12 PRO 105 HA 0.05 0.09 0.60 -0.51 4.44 4.67 2d9wA12 PRO 105 HB2 0.07 -0.07 0.17 -0.04 2.28 2.40 2d9wA12 PRO 105 HB3 0.08 0.14 0.18 -0.04 2.02 2.38 2d9wA12 PRO 105 HG2 0.16 -0.14 0.24 -0.04 2.03 2.25 2d9wA12 PRO 105 HG3 0.12 0.15 0.17 -0.04 2.03 2.42 2d9wA12 PRO 105 HD2 0.09 0.13 0.25 -0.04 3.68 4.11 2d9wA12 PRO 105 HD3 0.04 0.22 0.22 -0.04 3.65 4.10 2d9wA12 ALA 106 H 0.04 0.16 0.32 -0.55 8.40 8.37 2d9wA12 ALA 106 HA 0.05 0.09 0.32 -0.75 4.34 4.05 2d9wA12 ALA 106 HB3 0.03 0.05 -0.05 -0.04 1.41 1.40 2d9wA12 ALA 107 H 0.04 -0.05 -0.76 -0.55 8.40 7.09 2d9wA12 ALA 107 HA 0.01 0.11 0.41 -0.75 4.34 4.12 2d9wA12 ALA 107 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2d9wA12 GLU 108 H 0.08 0.31 0.09 -0.55 8.60 8.54 2d9wA12 GLU 108 HA -0.04 0.14 0.63 -0.75 4.29 4.27 2d9wA12 GLU 108 HB2 0.39 0.02 0.08 -0.04 2.09 2.53 2d9wA12 GLU 108 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.94 2d9wA12 GLU 108 HG2 0.07 -0.09 0.08 -0.04 2.34 2.36 2d9wA12 GLU 108 HG3 0.18 0.01 0.10 -0.04 2.34 2.59 2d9wA12 ARG 109 H 0.13 0.64 -0.19 -0.55 8.46 8.48 2d9wA12 ARG 109 HA 0.14 -0.05 0.21 -0.75 4.34 3.89 2d9wA12 ARG 109 HB2 0.09 -0.02 -0.20 -0.04 1.90 1.73 2d9wA12 ARG 109 HB3 0.06 0.04 0.05 -0.04 1.80 1.91 2d9wA12 ARG 109 HG2 0.07 -0.10 -0.18 -0.04 1.67 1.43 2d9wA12 ARG 109 HG3 0.12 0.16 -0.11 -0.04 1.67 1.79 2d9wA12 ARG 109 HD2 0.10 0.10 -0.12 -0.04 3.22 3.25 2d9wA12 ARG 109 HD3 0.07 -0.04 -0.03 -0.04 3.22 3.18 2d9wA12 GLY 110 H 0.04 0.33 -0.23 -0.55 8.43 8.01 2d9wA12 GLY 110 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 2d9wA12 GLY 110 HA3 -0.00 0.08 0.23 -0.51 4.01 3.81 2d9wA12 ASP 111 H -0.04 0.25 -0.47 -0.55 8.40 7.59 2d9wA12 ASP 111 HA -0.09 0.06 0.53 -0.75 4.63 4.38 2d9wA12 ASP 111 HB2 -0.15 0.00 0.11 -0.04 2.71 2.63 2d9wA12 ASP 111 HB3 -0.31 -0.01 0.19 -0.04 2.70 2.52 2d9wA12 TRP 112 H -0.08 0.60 0.06 -0.55 7.97 7.99 2d9wA12 TRP 112 HA -0.13 -0.03 0.28 -0.75 4.62 3.99 2d9wA12 TRP 112 HB2 -0.21 0.05 0.00 -0.04 3.23 3.03 2d9wA12 TRP 112 HB3 -0.39 -0.01 -0.08 -0.04 3.23 2.71 2d9wA12 TRP 112 HD1 -0.11 -0.10 -0.26 -0.04 7.22 6.71 2d9wA12 TRP 112 HE1 -0.09 -0.01 -0.06 -0.04 10.20 9.99 2d9wA12 TRP 112 HE3 -0.15 -0.03 -0.08 -0.04 7.59 7.29 2d9wA12 TRP 112 HZ2 -0.13 -0.05 -0.28 -0.04 7.44 6.94 2d9wA12 TRP 112 HZ3 -0.10 -0.02 -0.16 -0.04 7.13 6.81 2d9wA12 TRP 112 HH2 -0.13 0.06 -0.26 -0.04 7.19 6.82 2d9wA12 VAL 113 H 0.07 0.36 -0.07 -0.55 8.24 8.05 2d9wA12 VAL 113 HA -0.01 -0.05 0.26 -0.75 4.13 3.57 2d9wA12 VAL 113 HB 0.03 0.13 -0.12 -0.04 2.12 2.11 2d9wA12 VAL 113 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.73 2d9wA12 VAL 113 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.80 2d9wA12 GLN 114 H 0.01 0.29 -0.64 -0.55 8.47 7.58 2d9wA12 GLN 114 HA -0.01 -0.01 0.35 -0.75 4.36 3.93 2d9wA12 GLN 114 HB2 -0.02 0.24 0.23 -0.04 2.15 2.56 2d9wA12 GLN 114 HB3 -0.04 0.07 0.27 -0.04 2.02 2.29 2d9wA12 GLN 114 HG2 -0.03 -0.03 -0.14 -0.04 2.40 2.16 2d9wA12 GLN 114 HG3 -0.02 -0.04 -0.00 -0.04 2.39 2.29 2d9wA12 GLN 114 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 2d9wA12 GLN 114 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 2d9wA12 ALA 115 H -0.02 0.78 0.11 -0.55 8.40 8.72 2d9wA12 ALA 115 HA -0.00 0.03 0.35 -0.75 4.34 3.97 2d9wA12 ALA 115 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 2d9wA12 ILE 116 H 0.11 0.72 -0.15 -0.55 8.25 8.38 2d9wA12 ILE 116 HA 0.14 -0.07 0.40 -0.75 4.18 3.89 2d9wA12 ILE 116 HB 0.11 0.09 0.07 -0.04 1.89 2.12 2d9wA12 ILE 116 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.47 2d9wA12 ILE 116 HG13 0.21 0.07 -0.06 -0.04 1.21 1.39 2d9wA12 ILE 116 HG23 0.22 -0.02 -0.12 -0.04 0.93 0.96 2d9wA12 ILE 116 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.52 2d9wA12 CYS 117 H 0.09 0.71 0.00 -0.55 8.50 8.76 2d9wA12 CYS 117 HA 0.07 -0.04 0.28 -0.75 4.58 4.14 2d9wA12 CYS 117 HB2 -0.09 -0.07 0.09 -0.04 2.97 2.86 2d9wA12 CYS 117 HB3 -0.07 0.11 0.03 -0.04 2.97 2.99 2d9wA12 LEU 118 H 0.08 0.15 -1.08 -0.55 8.37 6.98 2d9wA12 LEU 118 HA 0.05 0.10 0.60 -0.75 4.35 4.34 2d9wA12 LEU 118 HB2 0.03 0.10 0.20 -0.04 1.64 1.93 2d9wA12 LEU 118 HB3 0.03 -0.09 -0.05 -0.04 1.64 1.49 2d9wA12 LEU 118 HG -0.00 0.08 -0.07 -0.04 1.64 1.61 2d9wA12 LEU 118 HD13 -0.01 -0.05 -0.15 -0.04 0.93 0.68 2d9wA12 LEU 118 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 2d9wA12 LEU 119 H 0.11 0.61 0.17 -0.55 8.37 8.71 2d9wA12 LEU 119 HA 0.07 0.14 0.67 -0.75 4.35 4.47 2d9wA12 LEU 119 HB2 0.08 0.04 0.18 -0.04 1.64 1.91 2d9wA12 LEU 119 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.56 2d9wA12 LEU 119 HG 0.04 0.07 -0.04 -0.04 1.64 1.67 2d9wA12 LEU 119 HD13 0.04 0.00 -0.08 -0.04 0.93 0.86 2d9wA12 LEU 119 HD23 0.04 0.01 -0.02 -0.04 0.89 0.89 2d9wA12 ALA 120 H 0.15 0.32 0.23 -0.55 8.40 8.55 2d9wA12 ALA 120 HA -0.02 -0.12 0.17 -0.75 4.34 3.62 2d9wA12 ALA 120 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2d9wA12 PHE 121 H 0.40 0.12 -1.05 -0.55 8.34 7.26 2d9wA12 PHE 121 HA 0.03 0.18 0.78 -0.75 4.62 4.86 2d9wA12 PHE 121 HB2 0.03 0.30 0.08 -0.04 3.15 3.52 2d9wA12 PHE 121 HB3 0.02 -0.07 0.13 -0.04 3.06 3.10 2d9wA12 PHE 121 HD2 0.03 0.02 -0.10 -0.04 7.28 7.19 2d9wA12 PHE 121 HE2 0.05 -0.02 -0.15 -0.04 7.38 7.22 2d9wA12 PHE 121 HZ 0.06 -0.28 -0.23 -0.04 7.32 6.84 2d9wA12 SER 122 H 0.07 0.50 -0.35 -0.55 8.46 8.13 2d9wA12 SER 122 HA 0.08 0.15 0.73 -0.75 4.49 4.70 2d9wA12 SER 122 HB2 0.06 0.11 0.30 -0.04 3.95 4.38 2d9wA12 SER 122 HB3 0.04 -0.12 0.27 -0.04 3.93 4.08 2d9wA12 GLY 123 H 0.07 0.43 -0.18 -0.55 8.43 8.20 2d9wA12 GLY 123 HA2 0.03 0.13 0.78 -0.51 4.01 4.44 2d9wA12 GLY 123 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 2d9wA12 PRO 124 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 2d9wA12 PRO 124 HB2 0.02 -0.02 -0.10 -0.04 2.28 2.14 2d9wA12 PRO 124 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2d9wA12 PRO 124 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2d9wA12 PRO 124 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2d9wA12 PRO 124 HD2 0.02 0.14 0.17 -0.04 3.68 3.97 2d9wA12 PRO 124 HD3 0.02 0.11 0.16 -0.04 3.65 3.90 2d9wA12 SER 125 H 0.02 0.11 0.22 -0.55 8.46 8.27 2d9wA12 SER 125 HA 0.03 0.19 0.62 -0.75 4.49 4.57 2d9wA12 SER 125 HB2 0.02 0.09 0.16 -0.04 3.95 4.17 2d9wA12 SER 125 HB3 0.02 -0.05 0.11 -0.04 3.93 3.96 2d9wA12 SER 126 H 0.02 0.10 0.05 -0.55 8.46 8.08 2d9wA12 SER 126 HA 0.01 0.12 0.58 -0.75 4.49 4.45 2d9wA12 SER 126 HB2 0.01 0.10 -0.24 -0.04 3.95 3.78 2d9wA12 SER 126 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 2d9wA12 GLY 127 H 0.01 0.21 -0.00 -0.55 8.43 8.10 2d9wA12 GLY 127 HA2 0.01 0.05 0.19 -0.51 4.01 3.74 2d9wA12 GLY 127 HA3 0.01 0.18 0.46 -0.51 4.01 4.15