============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 15 1.040 -9.879 7.438 -1.142 -99.200 -91.000 TRP6 15 1.020 -11.095 6.026 0.305 -99.200 -91.000 PHE 17 1.000 -12.096 10.091 -9.742 -99.200 -91.000 PHE 32 1.000 -3.176 0.182 -3.042 -99.200 -91.000 PHE 35 1.000 -6.881 -6.350 -3.660 -99.200 -91.000 PHE 40 1.000 0.457 -13.328 -2.484 -99.200 -91.000 PHE 47 1.000 11.203 1.058 -0.697 -99.200 -91.000 TRP 48 1.040 5.629 5.667 -2.449 -99.200 -91.000 TRP6 48 1.020 3.958 7.053 -1.526 -99.200 -91.000 TRP 70 1.040 19.652 -2.901 2.354 -99.200 -91.000 TRP6 70 1.020 20.148 -3.153 0.061 -99.200 -91.000 PHE 73 1.000 9.553 -2.612 3.193 -99.200 -91.000 TYR 89 0.840 18.277 -5.012 -5.382 -99.200 -91.000 HIS 94 0.900 27.723 3.240 -4.623 -99.200 -91.000 TYR 102 0.840 14.450 14.115 0.342 -99.200 -91.000 PHE 104 1.000 16.655 3.735 1.452 -99.200 -91.000 HIS 110 0.900 11.687 0.477 -10.822 -99.200 -91.000 TYR 112 0.840 3.355 7.361 -7.815 -99.200 -91.000 TYR 120 0.840 -5.404 3.176 -6.471 -99.200 -91.000 PHE 123 1.000 -8.391 -0.912 -3.284 -99.200 -91.000 TYR 129 0.840 -13.438 1.715 -5.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d9jA17 GLY 1 HA2 0.00 -0.02 0.15 -0.51 4.01 3.63 2d9jA17 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.68 2d9jA17 SER 2 H 0.00 0.28 0.14 -0.55 8.46 8.33 2d9jA17 SER 2 HA 0.00 0.13 0.71 -0.75 4.49 4.58 2d9jA17 SER 2 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 2d9jA17 SER 2 HB3 0.00 -0.14 0.07 -0.04 3.93 3.82 2d9jA17 SER 3 H 0.00 0.08 0.13 -0.55 8.46 8.12 2d9jA17 SER 3 HA 0.00 0.17 0.72 -0.75 4.49 4.63 2d9jA17 SER 3 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2d9jA17 SER 3 HB3 0.00 -0.06 0.19 -0.04 3.93 4.02 2d9jA17 GLY 4 H 0.00 0.02 0.07 -0.55 8.43 7.98 2d9jA17 GLY 4 HA2 0.00 -0.07 0.34 -0.51 4.01 3.77 2d9jA17 GLY 4 HA3 0.00 0.28 0.78 -0.51 4.01 4.56 2d9jA17 SER 5 H 0.00 0.05 0.18 -0.55 8.46 8.15 2d9jA17 SER 5 HA 0.01 0.22 0.85 -0.75 4.49 4.81 2d9jA17 SER 5 HB2 0.01 0.03 0.05 -0.04 3.95 4.00 2d9jA17 SER 5 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2d9jA17 SER 6 H 0.00 -0.06 0.14 -0.55 8.46 8.00 2d9jA17 SER 6 HA 0.01 0.10 0.54 -0.75 4.49 4.39 2d9jA17 SER 6 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2d9jA17 SER 6 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2d9jA17 GLY 7 H -0.00 0.04 0.13 -0.55 8.43 8.05 2d9jA17 GLY 7 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 2d9jA17 GLY 7 HA3 -0.01 0.28 0.67 -0.51 4.01 4.44 2d9jA17 SER 8 H -0.02 0.04 0.24 -0.55 8.46 8.17 2d9jA17 SER 8 HA -0.01 0.27 0.94 -0.75 4.49 4.94 2d9jA17 SER 8 HB2 -0.01 0.02 0.13 -0.04 3.95 4.06 2d9jA17 SER 8 HB3 0.03 0.06 0.04 -0.04 3.93 4.02 2d9jA17 GLN 9 H -0.06 -0.00 0.17 -0.55 8.47 8.04 2d9jA17 GLN 9 HA -0.15 0.19 0.37 -0.75 4.36 4.02 2d9jA17 GLN 9 HB2 -0.07 0.15 0.18 -0.04 2.15 2.38 2d9jA17 GLN 9 HB3 -0.07 -0.13 0.16 -0.04 2.02 1.95 2d9jA17 GLN 9 HG2 -0.08 -0.05 -0.23 -0.04 2.40 2.00 2d9jA17 GLN 9 HG3 -0.11 0.04 0.07 -0.04 2.39 2.35 2d9jA17 GLN 9 HE21 -0.06 -0.06 -0.05 -0.04 6.97 6.77 2d9jA17 GLN 9 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.59 2d9jA17 GLN 10 H -0.09 0.06 -0.16 -0.55 8.47 7.73 2d9jA17 GLN 10 HA -0.09 0.09 0.34 -0.75 4.36 3.95 2d9jA17 GLN 10 HB2 -0.06 -0.01 -0.03 -0.04 2.15 2.01 2d9jA17 GLN 10 HB3 -0.06 0.07 -0.04 -0.04 2.02 1.95 2d9jA17 GLN 10 HG2 -0.05 -0.08 0.02 -0.04 2.40 2.26 2d9jA17 GLN 10 HG3 -0.03 0.08 -0.00 -0.04 2.39 2.39 2d9jA17 GLN 10 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 2d9jA17 GLN 10 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 2d9jA17 ARG 11 H -0.13 0.06 -0.44 -0.55 8.46 7.39 2d9jA17 ARG 11 HA -0.15 0.05 0.31 -0.75 4.34 3.79 2d9jA17 ARG 11 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 2d9jA17 ARG 11 HB3 -0.08 0.08 0.11 -0.04 1.80 1.86 2d9jA17 ARG 11 HG2 0.24 -0.02 -0.19 -0.04 1.67 1.65 2d9jA17 ARG 11 HG3 0.15 0.01 0.03 -0.04 1.67 1.83 2d9jA17 ARG 11 HD2 0.25 -0.03 0.02 -0.04 3.22 3.43 2d9jA17 ARG 11 HD3 0.12 0.08 0.05 -0.04 3.22 3.42 2d9jA17 VAL 12 H -0.51 0.49 -0.39 -0.55 8.24 7.28 2d9jA17 VAL 12 HA -3.67 -0.03 0.37 -0.75 4.13 0.04 2d9jA17 VAL 12 HB -0.47 0.20 0.21 -0.04 2.12 2.02 2d9jA17 VAL 12 HG13 -0.41 -0.04 -0.13 -0.04 0.97 0.35 2d9jA17 VAL 12 HG23 -0.29 -0.06 -0.11 -0.04 0.95 0.45 2d9jA17 LYS 13 H -0.36 0.49 0.03 -0.55 8.42 8.02 2d9jA17 LYS 13 HA 0.10 -0.00 0.37 -0.75 4.32 4.03 2d9jA17 LYS 13 HB2 -0.07 0.05 0.14 -0.04 1.87 1.94 2d9jA17 LYS 13 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 2d9jA17 LYS 13 HG2 0.06 0.00 -0.08 -0.04 1.46 1.40 2d9jA17 LYS 13 HG3 0.09 -0.02 0.05 -0.04 1.46 1.53 2d9jA17 LYS 13 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 2d9jA17 LYS 13 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2d9jA17 LYS 13 HE2 0.09 0.01 -0.04 -0.04 2.99 3.00 2d9jA17 LYS 13 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2d9jA17 ARG 14 H -0.15 0.50 -0.27 -0.55 8.46 7.98 2d9jA17 ARG 14 HA 0.27 -0.03 0.26 -0.75 4.34 4.09 2d9jA17 ARG 14 HB2 -0.18 0.32 0.06 -0.04 1.90 2.06 2d9jA17 ARG 14 HB3 0.06 -0.05 -0.04 -0.04 1.80 1.73 2d9jA17 ARG 14 HG2 -0.06 0.02 0.01 -0.04 1.67 1.59 2d9jA17 ARG 14 HG3 -0.07 -0.06 -0.07 -0.04 1.67 1.43 2d9jA17 ARG 14 HD2 -0.09 0.00 -0.00 -0.04 3.22 3.09 2d9jA17 ARG 14 HD3 -0.28 -0.02 0.00 -0.04 3.22 2.88 2d9jA17 TRP 15 H -0.20 0.49 -0.79 -0.55 7.97 6.93 2d9jA17 TRP 15 HA 0.21 -0.05 0.37 -0.75 4.62 4.41 2d9jA17 TRP 15 HB2 0.29 0.04 0.13 -0.04 3.23 3.65 2d9jA17 TRP 15 HB3 0.25 -0.12 0.03 -0.04 3.23 3.34 2d9jA17 TRP 15 HD1 0.12 -0.05 -0.35 -0.04 7.22 6.91 2d9jA17 TRP 15 HE1 0.08 -0.08 -0.05 -0.04 10.20 10.11 2d9jA17 TRP 15 HE3 0.24 0.01 0.03 -0.04 7.59 7.84 2d9jA17 TRP 15 HZ2 0.06 -0.07 -0.09 -0.04 7.44 7.30 2d9jA17 TRP 15 HZ3 0.06 0.02 -0.01 -0.04 7.13 7.15 2d9jA17 TRP 15 HH2 0.05 -0.02 -0.06 -0.04 7.19 7.11 2d9jA17 GLY 16 H 0.37 0.36 0.11 -0.55 8.43 8.72 2d9jA17 GLY 16 HA2 -0.06 -0.04 0.33 -0.51 4.01 3.74 2d9jA17 GLY 16 HA3 -0.15 0.03 0.33 -0.51 4.01 3.72 2d9jA17 PHE 17 H 0.38 0.26 -1.21 -0.55 8.34 7.22 2d9jA17 PHE 17 HA 0.04 0.02 0.45 -0.75 4.62 4.38 2d9jA17 PHE 17 HB2 0.07 0.35 0.11 -0.04 3.15 3.64 2d9jA17 PHE 17 HB3 0.03 -0.11 0.18 -0.04 3.06 3.12 2d9jA17 PHE 17 HD2 0.03 0.06 -0.05 -0.04 7.28 7.28 2d9jA17 PHE 17 HE2 -0.01 -0.06 -0.16 -0.04 7.38 7.11 2d9jA17 PHE 17 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.16 2d9jA17 GLY 18 H 0.35 0.30 -0.72 -0.55 8.43 7.81 2d9jA17 GLY 18 HA2 -0.34 0.03 0.33 -0.51 4.01 3.52 2d9jA17 GLY 18 HA3 -0.13 0.14 0.92 -0.51 4.01 4.43 2d9jA17 MET 19 H -1.06 0.20 0.18 -0.55 8.47 7.25 2d9jA17 MET 19 HA -0.79 0.11 0.44 -0.75 4.52 3.52 2d9jA17 MET 19 HB2 -1.20 0.06 0.13 -0.04 2.15 1.10 2d9jA17 MET 19 HB3 -0.76 -0.00 0.11 -0.04 2.03 1.33 2d9jA17 MET 19 HG2 -0.58 0.01 -0.15 -0.04 2.63 1.87 2d9jA17 MET 19 HG3 -0.56 0.01 0.01 -0.04 2.56 1.98 2d9jA17 MET 19 HE3 -0.86 0.00 -0.00 -0.04 2.10 1.19 2d9jA17 ASP 20 H -0.28 0.13 -0.08 -0.55 8.40 7.61 2d9jA17 ASP 20 HA -0.01 0.03 0.31 -0.75 4.63 4.21 2d9jA17 ASP 20 HB2 0.01 0.08 -0.03 -0.04 2.71 2.72 2d9jA17 ASP 20 HB3 0.05 0.04 0.00 -0.04 2.70 2.75 2d9jA17 GLU 21 H 0.02 0.23 -0.66 -0.55 8.60 7.65 2d9jA17 GLU 21 HA 0.13 0.03 0.41 -0.75 4.29 4.10 2d9jA17 GLU 21 HB2 0.31 0.24 0.12 -0.04 2.09 2.71 2d9jA17 GLU 21 HB3 0.35 -0.08 -0.23 -0.04 1.99 1.99 2d9jA17 GLU 21 HG2 0.11 -0.14 -0.11 -0.04 2.34 2.16 2d9jA17 GLU 21 HG3 0.22 0.25 0.03 -0.04 2.34 2.80 2d9jA17 ALA 22 H 0.07 0.31 -0.01 -0.55 8.40 8.21 2d9jA17 ALA 22 HA -0.38 -0.04 0.38 -0.75 4.34 3.55 2d9jA17 ALA 22 HB3 -0.10 0.01 -0.00 -0.04 1.41 1.28 2d9jA17 LEU 23 H -0.07 0.65 -0.22 -0.55 8.37 8.18 2d9jA17 LEU 23 HA 0.03 0.03 0.36 -0.75 4.35 4.02 2d9jA17 LEU 23 HB2 0.08 0.08 0.05 -0.04 1.64 1.81 2d9jA17 LEU 23 HB3 0.27 -0.02 -0.06 -0.04 1.64 1.79 2d9jA17 LEU 23 HG -0.24 0.11 -0.27 -0.04 1.64 1.19 2d9jA17 LEU 23 HD13 -0.44 -0.03 -0.12 -0.04 0.93 0.29 2d9jA17 LEU 23 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 2d9jA17 LYS 24 H 0.07 0.44 -0.10 -0.55 8.42 8.27 2d9jA17 LYS 24 HA 0.08 -0.03 0.30 -0.75 4.32 3.92 2d9jA17 LYS 24 HB2 0.07 -0.07 0.06 -0.04 1.87 1.89 2d9jA17 LYS 24 HB3 0.08 0.04 0.14 -0.04 1.79 2.00 2d9jA17 LYS 24 HG2 0.12 0.05 0.19 -0.04 1.46 1.78 2d9jA17 LYS 24 HG3 0.13 0.06 -0.18 -0.04 1.46 1.42 2d9jA17 LYS 24 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.62 2d9jA17 LYS 24 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.66 2d9jA17 LYS 24 HE2 0.16 0.02 -0.03 -0.04 2.99 3.10 2d9jA17 LYS 24 HE3 0.15 -0.02 -0.10 -0.04 2.99 2.98 2d9jA17 ASP 25 H 0.05 0.20 -0.78 -0.55 8.40 7.32 2d9jA17 ASP 25 HA 0.09 0.14 0.76 -0.75 4.63 4.86 2d9jA17 ASP 25 HB2 0.04 0.09 0.09 -0.04 2.71 2.89 2d9jA17 ASP 25 HB3 0.17 -0.26 0.03 -0.04 2.70 2.60 2d9jA17 PRO 26 HA 0.00 0.17 0.45 -0.51 4.44 4.55 2d9jA17 PRO 26 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2d9jA17 PRO 26 HB3 0.03 0.09 0.11 -0.04 2.02 2.20 2d9jA17 PRO 26 HG2 0.06 -0.12 0.17 -0.04 2.03 2.10 2d9jA17 PRO 26 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 2d9jA17 PRO 26 HD2 0.10 0.05 0.26 -0.04 3.68 4.04 2d9jA17 PRO 26 HD3 0.06 0.28 0.25 -0.04 3.65 4.19 2d9jA17 VAL 27 H 0.03 0.17 0.03 -0.55 8.24 7.92 2d9jA17 VAL 27 HA -0.04 0.09 0.45 -0.75 4.13 3.88 2d9jA17 VAL 27 HB 0.16 -0.03 0.13 -0.04 2.12 2.34 2d9jA17 VAL 27 HG13 0.12 -0.00 -0.08 -0.04 0.97 0.97 2d9jA17 VAL 27 HG23 0.10 0.02 0.06 -0.04 0.95 1.09 2d9jA17 GLY 28 H -0.49 0.14 -0.10 -0.55 8.43 7.43 2d9jA17 GLY 28 HA2 -1.60 -0.02 0.31 -0.51 4.01 2.19 2d9jA17 GLY 28 HA3 -1.61 0.14 0.30 -0.51 4.01 2.33 2d9jA17 ARG 29 H -0.24 0.19 -0.97 -0.55 8.46 6.88 2d9jA17 ARG 29 HA -0.07 -0.04 0.31 -0.75 4.34 3.79 2d9jA17 ARG 29 HB2 -0.05 0.29 0.20 -0.04 1.90 2.29 2d9jA17 ARG 29 HB3 0.00 -0.14 -0.03 -0.04 1.80 1.59 2d9jA17 ARG 29 HG2 0.04 -0.23 -0.02 -0.04 1.67 1.43 2d9jA17 ARG 29 HG3 -0.02 0.56 0.21 -0.04 1.67 2.37 2d9jA17 ARG 29 HD2 0.12 -0.07 0.02 -0.04 3.22 3.26 2d9jA17 ARG 29 HD3 0.04 0.06 0.01 -0.04 3.22 3.29 2d9jA17 GLU 30 H -0.09 0.47 0.08 -0.55 8.60 8.51 2d9jA17 GLU 30 HA -0.03 0.01 0.48 -0.75 4.29 4.00 2d9jA17 GLU 30 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.07 2d9jA17 GLU 30 HB3 -0.03 0.08 0.17 -0.04 1.99 2.18 2d9jA17 GLU 30 HG2 -0.06 0.18 0.21 -0.04 2.34 2.63 2d9jA17 GLU 30 HG3 -0.01 -0.03 -0.26 -0.04 2.34 1.99 2d9jA17 GLN 31 H -0.13 0.61 -0.09 -0.55 8.47 8.31 2d9jA17 GLN 31 HA 0.03 0.02 0.31 -0.75 4.36 3.97 2d9jA17 GLN 31 HB2 -0.19 0.03 0.06 -0.04 2.15 2.01 2d9jA17 GLN 31 HB3 0.18 0.03 -0.05 -0.04 2.02 2.13 2d9jA17 GLN 31 HG2 -0.21 0.11 -0.33 -0.04 2.40 1.93 2d9jA17 GLN 31 HG3 0.08 0.00 -0.10 -0.04 2.39 2.33 2d9jA17 GLN 31 HE21 0.14 0.05 -0.02 -0.04 6.97 7.09 2d9jA17 GLN 31 HE22 0.08 0.00 -0.04 -0.04 7.69 7.70 2d9jA17 PHE 32 H -0.13 0.55 -0.15 -0.55 8.34 8.06 2d9jA17 PHE 32 HA -1.35 -0.01 0.29 -0.75 4.62 2.81 2d9jA17 PHE 32 HB2 -0.58 0.01 0.07 -0.04 3.15 2.61 2d9jA17 PHE 32 HB3 -0.31 0.18 0.09 -0.04 3.06 2.99 2d9jA17 PHE 32 HD2 -0.91 0.06 -0.06 -0.04 7.28 6.34 2d9jA17 PHE 32 HE2 -0.14 -0.04 -0.13 -0.04 7.38 7.03 2d9jA17 PHE 32 HZ -0.04 -0.10 0.00 -0.04 7.32 7.15 2d9jA17 LEU 33 H -0.13 0.41 -0.46 -0.55 8.37 7.65 2d9jA17 LEU 33 HA -0.38 -0.10 0.40 -0.75 4.35 3.51 2d9jA17 LEU 33 HB2 -0.07 -0.00 0.12 -0.04 1.64 1.66 2d9jA17 LEU 33 HB3 -0.07 0.21 0.27 -0.04 1.64 2.01 2d9jA17 LEU 33 HG -0.07 -0.03 -0.38 -0.04 1.64 1.12 2d9jA17 LEU 33 HD13 -0.02 -0.04 0.01 -0.04 0.93 0.84 2d9jA17 LEU 33 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 2d9jA17 LYS 34 H -0.07 0.79 0.01 -0.55 8.42 8.59 2d9jA17 LYS 34 HA -0.03 -0.04 0.34 -0.75 4.32 3.84 2d9jA17 LYS 34 HB2 0.07 0.13 0.16 -0.04 1.87 2.19 2d9jA17 LYS 34 HB3 0.04 -0.05 0.01 -0.04 1.79 1.75 2d9jA17 LYS 34 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 2d9jA17 LYS 34 HG3 0.01 0.18 -0.01 -0.04 1.46 1.60 2d9jA17 LYS 34 HD2 0.05 0.00 -0.02 -0.04 1.69 1.69 2d9jA17 LYS 34 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2d9jA17 LYS 34 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2d9jA17 LYS 34 HE3 0.02 -0.03 -0.15 -0.04 2.99 2.79 2d9jA17 PHE 35 H 0.11 0.39 -0.21 -0.55 8.34 8.08 2d9jA17 PHE 35 HA 0.00 -0.01 0.35 -0.75 4.62 4.21 2d9jA17 PHE 35 HB2 0.29 -0.00 0.06 -0.04 3.15 3.46 2d9jA17 PHE 35 HB3 -0.09 0.15 0.10 -0.04 3.06 3.18 2d9jA17 PHE 35 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 2d9jA17 PHE 35 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 2d9jA17 PHE 35 HZ 0.01 0.02 -0.12 -0.04 7.32 7.18 2d9jA17 LEU 36 H -0.16 0.47 -0.14 -0.55 8.37 7.99 2d9jA17 LEU 36 HA -0.12 0.01 0.35 -0.75 4.35 3.83 2d9jA17 LEU 36 HB2 -0.37 0.29 0.27 -0.04 1.64 1.79 2d9jA17 LEU 36 HB3 -0.18 -0.24 -0.07 -0.04 1.64 1.11 2d9jA17 LEU 36 HG -0.17 -0.04 -0.08 -0.04 1.64 1.30 2d9jA17 LEU 36 HD13 -0.88 0.07 -0.03 -0.04 0.93 0.04 2d9jA17 LEU 36 HD23 -0.37 -0.02 -0.10 -0.04 0.89 0.36 2d9jA17 GLU 37 H -0.12 0.72 0.01 -0.55 8.60 8.65 2d9jA17 GLU 37 HA -0.04 -0.16 0.39 -0.75 4.29 3.73 2d9jA17 GLU 37 HB2 -0.05 0.25 0.15 -0.04 2.09 2.40 2d9jA17 GLU 37 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2d9jA17 GLU 37 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2d9jA17 GLU 37 HG3 -0.06 0.10 -0.04 -0.04 2.34 2.30 2d9jA17 SER 38 H -0.15 0.47 -0.31 -0.55 8.46 7.92 2d9jA17 SER 38 HA -0.05 0.01 0.44 -0.75 4.49 4.13 2d9jA17 SER 38 HB2 -0.33 0.28 0.24 -0.04 3.95 4.10 2d9jA17 SER 38 HB3 -0.23 -0.05 0.02 -0.04 3.93 3.63 2d9jA17 GLU 39 H -0.41 0.43 0.02 -0.55 8.60 8.09 2d9jA17 GLU 39 HA -0.82 0.10 0.58 -0.75 4.29 3.40 2d9jA17 GLU 39 HB2 -0.60 -0.02 0.17 -0.04 2.09 1.60 2d9jA17 GLU 39 HB3 -0.53 -0.03 0.09 -0.04 1.99 1.48 2d9jA17 GLU 39 HG2 -0.40 0.11 0.12 -0.04 2.34 2.12 2d9jA17 GLU 39 HG3 -0.32 -0.07 -0.09 -0.04 2.34 1.82 2d9jA17 PHE 40 H -0.10 0.39 -0.90 -0.55 8.34 7.18 2d9jA17 PHE 40 HA -0.04 0.01 0.33 -0.75 4.62 4.17 2d9jA17 PHE 40 HB2 -0.02 -0.03 0.27 -0.04 3.15 3.33 2d9jA17 PHE 40 HB3 -0.03 0.01 0.08 -0.04 3.06 3.08 2d9jA17 PHE 40 HD2 -0.03 0.07 -0.00 -0.04 7.28 7.27 2d9jA17 PHE 40 HE2 -0.03 -0.04 0.02 -0.04 7.38 7.29 2d9jA17 PHE 40 HZ -0.03 -0.07 0.01 -0.04 7.32 7.19 2d9jA17 SER 41 H -0.12 0.35 -0.29 -0.55 8.46 7.85 2d9jA17 SER 41 HA 0.02 0.29 0.90 -0.75 4.49 4.94 2d9jA17 SER 41 HB2 -0.12 -0.02 -0.02 -0.04 3.95 3.75 2d9jA17 SER 41 HB3 -0.03 -0.12 0.03 -0.04 3.93 3.76 2d9jA17 SER 42 H -0.05 0.14 -0.30 -0.55 8.46 7.70 2d9jA17 SER 42 HA -0.06 0.01 0.32 -0.75 4.49 4.01 2d9jA17 SER 42 HB2 0.02 0.02 -0.00 -0.04 3.95 3.94 2d9jA17 SER 42 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2d9jA17 GLU 43 H 0.09 0.13 -0.72 -0.55 8.60 7.55 2d9jA17 GLU 43 HA 0.35 -0.01 0.25 -0.75 4.29 4.13 2d9jA17 GLU 43 HB2 0.28 0.38 -0.02 -0.04 2.09 2.68 2d9jA17 GLU 43 HB3 0.14 -0.00 -0.01 -0.04 1.99 2.08 2d9jA17 GLU 43 HG2 0.10 -0.17 -0.19 -0.04 2.34 2.04 2d9jA17 GLU 43 HG3 0.13 -0.05 -0.13 -0.04 2.34 2.25 2d9jA17 ASN 44 H 0.10 0.62 -0.22 -0.55 8.53 8.48 2d9jA17 ASN 44 HA 0.15 0.04 0.40 -0.75 4.76 4.60 2d9jA17 ASN 44 HB2 0.07 -0.04 0.13 -0.04 2.88 3.00 2d9jA17 ASN 44 HB3 0.10 -0.07 0.07 -0.04 2.79 2.85 2d9jA17 ASN 44 HD21 0.06 -0.11 0.06 -0.04 7.03 7.01 2d9jA17 ASN 44 HD22 0.06 0.06 0.07 -0.04 7.74 7.89 2d9jA17 LEU 45 H 0.06 0.20 -0.08 -0.55 8.37 8.01 2d9jA17 LEU 45 HA 0.13 0.02 0.48 -0.75 4.35 4.22 2d9jA17 LEU 45 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 2d9jA17 LEU 45 HB3 0.03 0.04 0.19 -0.04 1.64 1.86 2d9jA17 LEU 45 HG 0.13 -0.00 -0.26 -0.04 1.64 1.47 2d9jA17 LEU 45 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.98 2d9jA17 LEU 45 HD23 0.06 0.01 -0.03 -0.04 0.89 0.90 2d9jA17 ARG 46 H 0.10 0.68 0.07 -0.55 8.46 8.75 2d9jA17 ARG 46 HA 0.10 -0.03 0.29 -0.75 4.34 3.95 2d9jA17 ARG 46 HB2 0.36 0.11 -0.03 -0.04 1.90 2.30 2d9jA17 ARG 46 HB3 0.50 0.01 -0.10 -0.04 1.80 2.17 2d9jA17 ARG 46 HG2 0.12 -0.03 0.01 -0.04 1.67 1.72 2d9jA17 ARG 46 HG3 0.12 -0.04 -0.13 -0.04 1.67 1.58 2d9jA17 ARG 46 HD2 0.09 -0.02 -0.09 -0.04 3.22 3.17 2d9jA17 ARG 46 HD3 0.21 0.03 -0.11 -0.04 3.22 3.31 2d9jA17 PHE 47 H -0.20 0.40 -0.71 -0.55 8.34 7.28 2d9jA17 PHE 47 HA -1.13 0.01 0.46 -0.75 4.62 3.20 2d9jA17 PHE 47 HB2 -1.95 -0.01 0.07 -0.04 3.15 1.22 2d9jA17 PHE 47 HB3 -0.45 0.24 0.15 -0.04 3.06 2.95 2d9jA17 PHE 47 HD2 -0.22 0.04 -0.02 -0.04 7.28 7.05 2d9jA17 PHE 47 HE2 -0.07 -0.05 -0.17 -0.04 7.38 7.05 2d9jA17 PHE 47 HZ 0.20 -0.08 -0.06 -0.04 7.32 7.33 2d9jA17 TRP 48 H 0.04 0.41 0.09 -0.55 7.97 7.97 2d9jA17 TRP 48 HA -0.57 -0.04 0.42 -0.75 4.62 3.68 2d9jA17 TRP 48 HB2 -0.08 0.04 0.20 -0.04 3.23 3.35 2d9jA17 TRP 48 HB3 -0.09 -0.02 0.21 -0.04 3.23 3.30 2d9jA17 TRP 48 HD1 -0.02 0.10 0.17 -0.04 7.22 7.43 2d9jA17 TRP 48 HE1 0.06 0.01 -0.03 -0.04 10.20 10.21 2d9jA17 TRP 48 HE3 -0.04 -0.01 -0.11 -0.04 7.59 7.39 2d9jA17 TRP 48 HZ2 0.04 -0.00 -0.05 -0.04 7.44 7.39 2d9jA17 TRP 48 HZ3 -0.01 0.05 -0.07 -0.04 7.13 7.05 2d9jA17 TRP 48 HH2 0.02 0.02 -0.07 -0.04 7.19 7.12 2d9jA17 LEU 49 H 0.18 0.45 -0.13 -0.55 8.37 8.33 2d9jA17 LEU 49 HA -0.29 0.02 0.37 -0.75 4.35 3.70 2d9jA17 LEU 49 HB2 0.05 0.09 0.01 -0.04 1.64 1.75 2d9jA17 LEU 49 HB3 -0.00 -0.00 -0.05 -0.04 1.64 1.54 2d9jA17 LEU 49 HG 0.45 -0.04 -0.03 -0.04 1.64 1.97 2d9jA17 LEU 49 HD13 0.12 0.00 -0.08 -0.04 0.93 0.92 2d9jA17 LEU 49 HD23 0.19 0.00 -0.02 -0.04 0.89 1.02 2d9jA17 ALA 50 H -0.14 0.45 -0.28 -0.55 8.40 7.88 2d9jA17 ALA 50 HA -0.08 -0.04 0.35 -0.75 4.34 3.82 2d9jA17 ALA 50 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 2d9jA17 VAL 51 H -0.47 0.52 -0.37 -0.55 8.24 7.37 2d9jA17 VAL 51 HA -0.29 -0.01 0.43 -0.75 4.13 3.50 2d9jA17 VAL 51 HB -0.59 0.20 0.14 -0.04 2.12 1.83 2d9jA17 VAL 51 HG13 -0.22 -0.04 -0.09 -0.04 0.97 0.58 2d9jA17 VAL 51 HG23 -0.66 0.05 0.03 -0.04 0.95 0.33 2d9jA17 GLU 52 H -0.47 0.38 -0.09 -0.55 8.60 7.87 2d9jA17 GLU 52 HA -0.35 -0.01 0.39 -0.75 4.29 3.56 2d9jA17 GLU 52 HB2 -0.35 0.21 0.24 -0.04 2.09 2.14 2d9jA17 GLU 52 HB3 -0.24 -0.03 -0.02 -0.04 1.99 1.65 2d9jA17 GLU 52 HG2 -0.91 0.02 0.04 -0.04 2.34 1.45 2d9jA17 GLU 52 HG3 -0.57 -0.02 0.00 -0.04 2.34 1.71 2d9jA17 ASP 53 H -0.19 0.43 -0.16 -0.55 8.40 7.94 2d9jA17 ASP 53 HA -0.10 0.04 0.47 -0.75 4.63 4.28 2d9jA17 ASP 53 HB2 -0.09 0.08 0.10 -0.04 2.71 2.77 2d9jA17 ASP 53 HB3 -0.06 -0.02 -0.04 -0.04 2.70 2.54 2d9jA17 LEU 54 H -0.14 0.60 -0.06 -0.55 8.37 8.22 2d9jA17 LEU 54 HA -0.06 -0.02 0.37 -0.75 4.35 3.89 2d9jA17 LEU 54 HB2 -0.12 -0.01 0.13 -0.04 1.64 1.60 2d9jA17 LEU 54 HB3 -0.14 0.20 0.29 -0.04 1.64 1.94 2d9jA17 LEU 54 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 2d9jA17 LEU 54 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2d9jA17 LEU 54 HD23 0.11 -0.05 -0.03 -0.04 0.89 0.88 2d9jA17 LYS 55 H -0.18 0.37 -0.07 -0.55 8.42 8.00 2d9jA17 LYS 55 HA -0.07 -0.06 0.42 -0.75 4.32 3.86 2d9jA17 LYS 55 HB2 -0.19 -0.09 0.01 -0.04 1.87 1.56 2d9jA17 LYS 55 HB3 -0.44 0.04 0.10 -0.04 1.79 1.45 2d9jA17 LYS 55 HG2 -0.24 0.22 0.06 -0.04 1.46 1.46 2d9jA17 LYS 55 HG3 -0.16 -0.01 -0.05 -0.04 1.46 1.19 2d9jA17 LYS 55 HD2 -0.25 -0.04 0.03 -0.04 1.69 1.39 2d9jA17 LYS 55 HD3 -0.69 -0.12 -0.03 -0.04 1.68 0.80 2d9jA17 LYS 55 HE2 -0.37 0.31 0.06 -0.04 2.99 2.95 2d9jA17 LYS 55 HE3 -0.40 -0.12 -0.04 -0.04 2.99 2.39 2d9jA17 LYS 56 H -0.11 0.19 -0.36 -0.55 8.42 7.59 2d9jA17 LYS 56 HA -0.04 -0.08 0.38 -0.75 4.32 3.83 2d9jA17 LYS 56 HB2 -0.06 0.13 0.19 -0.04 1.87 2.09 2d9jA17 LYS 56 HB3 -0.04 -0.13 0.05 -0.04 1.79 1.64 2d9jA17 LYS 56 HG2 -0.10 0.29 0.20 -0.04 1.46 1.80 2d9jA17 LYS 56 HG3 -0.07 -0.11 0.02 -0.04 1.46 1.26 2d9jA17 LYS 56 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 2d9jA17 LYS 56 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 2d9jA17 LYS 56 HE2 -0.07 0.00 0.00 -0.04 2.99 2.88 2d9jA17 LYS 56 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.85 2d9jA17 ARG 57 H -0.04 0.60 -0.18 -0.55 8.46 8.28 2d9jA17 ARG 57 HA -0.01 -0.11 0.33 -0.75 4.34 3.80 2d9jA17 ARG 57 HB2 -0.01 0.22 0.03 -0.04 1.90 2.09 2d9jA17 ARG 57 HB3 -0.01 -0.14 -0.06 -0.04 1.80 1.56 2d9jA17 ARG 57 HG2 -0.04 0.21 -0.12 -0.04 1.67 1.68 2d9jA17 ARG 57 HG3 -0.02 -0.08 -0.01 -0.04 1.67 1.52 2d9jA17 ARG 57 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.14 2d9jA17 ARG 57 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2d9jA17 PRO 58 HA 0.00 0.17 0.47 -0.51 4.44 4.57 2d9jA17 PRO 58 HB2 0.00 -0.18 0.08 -0.04 2.28 2.14 2d9jA17 PRO 58 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 2d9jA17 PRO 58 HG2 0.00 -0.15 0.04 -0.04 2.03 1.89 2d9jA17 PRO 58 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2d9jA17 PRO 58 HD2 -0.00 0.10 0.17 -0.04 3.68 3.90 2d9jA17 PRO 58 HD3 -0.00 0.19 0.18 -0.04 3.65 3.98 2d9jA17 ILE 59 H 0.00 0.18 0.19 -0.55 8.25 8.08 2d9jA17 ILE 59 HA 0.01 0.15 0.40 -0.75 4.18 3.99 2d9jA17 ILE 59 HB 0.01 0.04 0.18 -0.04 1.89 2.08 2d9jA17 ILE 59 HG12 0.01 0.04 0.09 -0.04 1.49 1.59 2d9jA17 ILE 59 HG13 0.00 0.01 0.04 -0.04 1.21 1.22 2d9jA17 ILE 59 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.84 2d9jA17 ILE 59 HD13 0.00 0.00 -0.10 -0.04 0.88 0.75 2d9jA17 LYS 60 H 0.00 0.06 -0.27 -0.55 8.42 7.66 2d9jA17 LYS 60 HA 0.01 0.10 0.45 -0.75 4.32 4.12 2d9jA17 LYS 60 HB2 0.00 0.04 0.05 -0.04 1.87 1.93 2d9jA17 LYS 60 HB3 0.00 -0.01 0.08 -0.04 1.79 1.83 2d9jA17 LYS 60 HG2 0.00 -0.12 -0.01 -0.04 1.46 1.30 2d9jA17 LYS 60 HG3 0.00 0.09 -0.20 -0.04 1.46 1.31 2d9jA17 LYS 60 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 2d9jA17 LYS 60 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2d9jA17 LYS 60 HE2 0.00 -0.02 0.03 -0.04 2.99 2.95 2d9jA17 LYS 60 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2d9jA17 GLU 61 H 0.01 0.27 -0.44 -0.55 8.60 7.89 2d9jA17 GLU 61 HA 0.01 0.11 0.81 -0.75 4.29 4.48 2d9jA17 GLU 61 HB2 0.00 0.04 0.04 -0.04 2.09 2.13 2d9jA17 GLU 61 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 2d9jA17 GLU 61 HG2 0.01 0.05 -0.09 -0.04 2.34 2.26 2d9jA17 GLU 61 HG3 0.00 -0.08 -0.16 -0.04 2.34 2.07 2d9jA17 VAL 62 H 0.01 0.17 -0.38 -0.55 8.24 7.50 2d9jA17 VAL 62 HA 0.02 0.19 0.47 -0.75 4.13 4.06 2d9jA17 VAL 62 HB 0.01 0.02 0.17 -0.04 2.12 2.29 2d9jA17 VAL 62 HG13 0.03 -0.02 -0.27 -0.04 0.97 0.67 2d9jA17 VAL 62 HG23 0.01 -0.05 -0.40 -0.04 0.95 0.46 2d9jA17 PRO 63 HA 0.04 0.07 0.44 -0.51 4.44 4.48 2d9jA17 PRO 63 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2d9jA17 PRO 63 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2d9jA17 PRO 63 HG2 0.01 -0.07 0.10 -0.04 2.03 2.03 2d9jA17 PRO 63 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 2d9jA17 PRO 63 HD2 0.01 0.00 0.01 -0.04 3.68 3.67 2d9jA17 PRO 63 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2d9jA17 SER 64 H 0.02 0.24 -0.14 -0.55 8.46 8.04 2d9jA17 SER 64 HA 0.03 0.04 0.29 -0.75 4.49 4.10 2d9jA17 SER 64 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2d9jA17 SER 64 HB3 0.02 0.00 -0.04 -0.04 3.93 3.87 2d9jA17 ARG 65 H 0.04 0.18 -0.83 -0.55 8.46 7.29 2d9jA17 ARG 65 HA 0.05 0.00 0.47 -0.75 4.34 4.10 2d9jA17 ARG 65 HB2 0.02 0.18 0.09 -0.04 1.90 2.15 2d9jA17 ARG 65 HB3 0.03 0.18 0.08 -0.04 1.80 2.05 2d9jA17 ARG 65 HG2 -0.00 0.05 0.01 -0.04 1.67 1.68 2d9jA17 ARG 65 HG3 0.01 -0.13 -0.08 -0.04 1.67 1.43 2d9jA17 ARG 65 HD2 0.03 -0.03 0.01 -0.04 3.22 3.19 2d9jA17 ARG 65 HD3 0.01 0.03 -0.01 -0.04 3.22 3.22 2d9jA17 VAL 66 H 0.09 0.44 -0.09 -0.55 8.24 8.13 2d9jA17 VAL 66 HA 0.30 -0.05 0.32 -0.75 4.13 3.95 2d9jA17 VAL 66 HB 0.10 0.22 0.23 -0.04 2.12 2.63 2d9jA17 VAL 66 HG13 0.16 0.00 -0.20 -0.04 0.97 0.89 2d9jA17 VAL 66 HG23 0.14 -0.08 0.13 -0.04 0.95 1.10 2d9jA17 GLN 67 H 0.11 0.35 -0.28 -0.55 8.47 8.11 2d9jA17 GLN 67 HA 0.19 0.03 0.31 -0.75 4.36 4.14 2d9jA17 GLN 67 HB2 0.13 -0.02 -0.04 -0.04 2.15 2.17 2d9jA17 GLN 67 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 2d9jA17 GLN 67 HG2 0.08 0.20 0.03 -0.04 2.40 2.67 2d9jA17 GLN 67 HG3 0.11 -0.01 -0.14 -0.04 2.39 2.31 2d9jA17 GLN 67 HE21 0.05 0.04 0.03 -0.04 6.97 7.05 2d9jA17 GLN 67 HE22 0.04 -0.05 -0.00 -0.04 7.69 7.63 2d9jA17 GLU 68 H 0.12 0.31 -0.18 -0.55 8.60 8.30 2d9jA17 GLU 68 HA 0.10 -0.00 0.31 -0.75 4.29 3.94 2d9jA17 GLU 68 HB2 0.07 0.12 0.27 -0.04 2.09 2.51 2d9jA17 GLU 68 HB3 0.05 -0.06 -0.01 -0.04 1.99 1.93 2d9jA17 GLU 68 HG2 0.06 0.34 0.16 -0.04 2.34 2.86 2d9jA17 GLU 68 HG3 0.04 -0.06 0.00 -0.04 2.34 2.28 2d9jA17 ILE 69 H 0.09 0.69 -0.10 -0.55 8.25 8.38 2d9jA17 ILE 69 HA 0.22 -0.02 0.34 -0.75 4.18 3.96 2d9jA17 ILE 69 HB -0.23 0.17 0.03 -0.04 1.89 1.82 2d9jA17 ILE 69 HG12 0.03 -0.05 -0.02 -0.04 1.49 1.41 2d9jA17 ILE 69 HG13 0.02 0.05 -0.00 -0.04 1.21 1.24 2d9jA17 ILE 69 HG23 0.06 -0.03 -0.12 -0.04 0.93 0.80 2d9jA17 ILE 69 HD13 -0.18 0.01 -0.15 -0.04 0.88 0.52 2d9jA17 TRP 70 H 0.35 0.53 -0.33 -0.55 7.97 7.98 2d9jA17 TRP 70 HA 0.12 -0.12 0.46 -0.75 4.62 4.32 2d9jA17 TRP 70 HB2 0.38 -0.10 0.04 -0.04 3.23 3.51 2d9jA17 TRP 70 HB3 0.23 0.19 0.13 -0.04 3.23 3.75 2d9jA17 TRP 70 HD1 0.06 0.13 -0.30 -0.04 7.22 7.08 2d9jA17 TRP 70 HE1 0.03 -0.06 -0.11 -0.04 10.20 10.03 2d9jA17 TRP 70 HE3 0.04 -0.11 -0.02 -0.04 7.59 7.46 2d9jA17 TRP 70 HZ2 0.02 -0.06 0.02 -0.04 7.44 7.37 2d9jA17 TRP 70 HZ3 -0.38 -0.11 0.02 -0.04 7.13 6.62 2d9jA17 TRP 70 HH2 -0.14 -0.08 0.04 -0.04 7.19 6.98 2d9jA17 GLN 71 H 0.21 0.59 -0.38 -0.55 8.47 8.34 2d9jA17 GLN 71 HA -0.20 0.06 0.53 -0.75 4.36 4.00 2d9jA17 GLN 71 HB2 0.10 0.09 0.05 -0.04 2.15 2.35 2d9jA17 GLN 71 HB3 0.03 -0.08 0.05 -0.04 2.02 1.98 2d9jA17 GLN 71 HG2 0.34 -0.03 -0.14 -0.04 2.40 2.53 2d9jA17 GLN 71 HG3 0.42 0.18 -0.23 -0.04 2.39 2.71 2d9jA17 GLN 71 HE21 0.14 -0.00 -0.05 -0.04 6.97 7.02 2d9jA17 GLN 71 HE22 0.10 -0.03 -0.05 -0.04 7.69 7.67 2d9jA17 GLU 72 H -0.04 0.27 -0.41 -0.55 8.60 7.87 2d9jA17 GLU 72 HA -0.29 0.13 0.75 -0.75 4.29 4.13 2d9jA17 GLU 72 HB2 -0.17 0.08 -0.02 -0.04 2.09 1.94 2d9jA17 GLU 72 HB3 -0.81 0.02 0.07 -0.04 1.99 1.23 2d9jA17 GLU 72 HG2 -0.76 -0.02 -0.07 -0.04 2.34 1.44 2d9jA17 GLU 72 HG3 -0.75 -0.12 -0.02 -0.04 2.34 1.42 2d9jA17 PHE 73 H 0.04 0.29 0.07 -0.55 8.34 8.19 2d9jA17 PHE 73 HA -0.11 0.25 0.29 -0.75 4.62 4.29 2d9jA17 PHE 73 HB2 -0.37 -0.04 -0.01 -0.04 3.15 2.69 2d9jA17 PHE 73 HB3 -0.11 0.16 0.07 -0.04 3.06 3.14 2d9jA17 PHE 73 HD2 0.02 0.23 0.10 -0.04 7.28 7.58 2d9jA17 PHE 73 HE2 0.08 -0.05 -0.05 -0.04 7.38 7.32 2d9jA17 PHE 73 HZ 0.07 0.01 -0.24 -0.04 7.32 7.12 2d9jA17 LEU 74 H -0.08 0.08 0.09 -0.55 8.37 7.91 2d9jA17 LEU 74 HA -0.21 0.08 0.53 -0.75 4.35 3.99 2d9jA17 LEU 74 HB2 -0.33 0.12 0.26 -0.04 1.64 1.64 2d9jA17 LEU 74 HB3 -0.29 -0.06 0.18 -0.04 1.64 1.43 2d9jA17 LEU 74 HG -0.17 0.01 0.03 -0.04 1.64 1.48 2d9jA17 LEU 74 HD13 0.61 -0.01 -0.05 -0.04 0.93 1.44 2d9jA17 LEU 74 HD23 -0.36 -0.02 -0.13 -0.04 0.89 0.33 2d9jA17 ALA 75 H -0.32 -0.06 -1.10 -0.55 8.40 6.36 2d9jA17 ALA 75 HA -0.59 0.19 0.87 -0.75 4.34 4.06 2d9jA17 ALA 75 HB3 -0.26 -0.08 -0.21 -0.04 1.41 0.82 2d9jA17 PRO 76 HA -0.09 0.14 0.43 -0.51 4.44 4.42 2d9jA17 PRO 76 HB2 -0.03 0.03 -0.00 -0.04 2.28 2.24 2d9jA17 PRO 76 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 2d9jA17 PRO 76 HG2 -0.02 -0.08 0.13 -0.04 2.03 2.01 2d9jA17 PRO 76 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2d9jA17 PRO 76 HD2 -0.11 0.11 0.18 -0.04 3.68 3.82 2d9jA17 PRO 76 HD3 -0.12 0.19 0.16 -0.04 3.65 3.85 2d9jA17 GLY 77 H -0.06 0.11 -0.05 -0.55 8.43 7.89 2d9jA17 GLY 77 HA2 -0.05 0.17 0.60 -0.51 4.01 4.22 2d9jA17 GLY 77 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 2d9jA17 ALA 78 H -0.09 0.40 -0.86 -0.55 8.40 7.30 2d9jA17 ALA 78 HA -0.10 0.18 0.89 -0.75 4.34 4.56 2d9jA17 ALA 78 HB3 -0.17 0.03 -0.18 -0.04 1.41 1.04 2d9jA17 PRO 79 HA -0.07 0.11 0.48 -0.51 4.44 4.45 2d9jA17 PRO 79 HB2 -0.08 0.00 0.01 -0.04 2.28 2.17 2d9jA17 PRO 79 HB3 -0.07 0.02 0.11 -0.04 2.02 2.05 2d9jA17 PRO 79 HG2 -0.19 -0.08 0.17 -0.04 2.03 1.90 2d9jA17 PRO 79 HG3 -0.10 0.03 0.11 -0.04 2.03 2.03 2d9jA17 PRO 79 HD2 -0.17 0.21 0.31 -0.04 3.68 3.99 2d9jA17 PRO 79 HD3 -0.10 0.16 0.22 -0.04 3.65 3.89 2d9jA17 SER 80 H -0.23 0.22 0.05 -0.55 8.46 7.95 2d9jA17 SER 80 HA 0.01 0.08 0.52 -0.75 4.49 4.35 2d9jA17 SER 80 HB2 -0.93 0.06 -0.18 -0.04 3.95 2.86 2d9jA17 SER 80 HB3 0.25 -0.12 0.09 -0.04 3.93 4.11 2d9jA17 ALA 81 H -0.09 0.10 -1.10 -0.55 8.40 6.77 2d9jA17 ALA 81 HA -0.07 0.01 0.44 -0.75 4.34 3.96 2d9jA17 ALA 81 HB3 -0.08 0.11 0.12 -0.04 1.41 1.52 2d9jA17 ILE 82 H 0.03 0.27 0.38 -0.55 8.25 8.37 2d9jA17 ILE 82 HA 0.05 0.12 0.67 -0.75 4.18 4.26 2d9jA17 ILE 82 HB 0.06 -0.15 0.12 -0.04 1.89 1.87 2d9jA17 ILE 82 HG12 -0.05 -0.07 -0.13 -0.04 1.49 1.20 2d9jA17 ILE 82 HG13 -0.05 0.04 -0.33 -0.04 1.21 0.83 2d9jA17 ILE 82 HG23 0.16 0.09 -0.14 -0.04 0.93 1.01 2d9jA17 ILE 82 HD13 -0.20 -0.02 -0.14 -0.04 0.88 0.48 2d9jA17 ASN 83 H 0.04 0.14 0.15 -0.55 8.53 8.31 2d9jA17 ASN 83 HA -0.09 0.20 0.91 -0.75 4.76 5.03 2d9jA17 ASN 83 HB2 -0.03 0.11 -0.10 -0.04 2.88 2.82 2d9jA17 ASN 83 HB3 0.02 -0.05 0.06 -0.04 2.79 2.77 2d9jA17 ASN 83 HD21 0.02 -0.06 -0.19 -0.04 7.03 6.76 2d9jA17 ASN 83 HD22 -0.02 -0.02 -0.10 -0.04 7.74 7.56 2d9jA17 LEU 84 H -0.12 0.25 0.15 -0.55 8.37 8.10 2d9jA17 LEU 84 HA 0.03 0.19 0.87 -0.75 4.35 4.70 2d9jA17 LEU 84 HB2 0.23 0.06 0.02 -0.04 1.64 1.92 2d9jA17 LEU 84 HB3 -0.09 -0.20 0.12 -0.04 1.64 1.42 2d9jA17 LEU 84 HG 0.08 0.03 -0.53 -0.04 1.64 1.18 2d9jA17 LEU 84 HD13 0.17 0.01 -0.11 -0.04 0.93 0.95 2d9jA17 LEU 84 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93 2d9jA17 ASP 85 H -0.28 0.08 0.15 -0.55 8.40 7.81 2d9jA17 ASP 85 HA 0.04 0.22 0.49 -0.75 4.63 4.62 2d9jA17 ASP 85 HB2 0.18 0.15 0.15 -0.04 2.71 3.15 2d9jA17 ASP 85 HB3 0.00 -0.22 0.10 -0.04 2.70 2.55 2d9jA17 SER 86 H 0.04 0.19 0.19 -0.55 8.46 8.34 2d9jA17 SER 86 HA 0.07 0.18 0.46 -0.75 4.49 4.45 2d9jA17 SER 86 HB2 0.03 0.09 0.13 -0.04 3.95 4.16 2d9jA17 SER 86 HB3 0.04 -0.05 0.17 -0.04 3.93 4.05 2d9jA17 LYS 87 H 0.06 0.06 -0.02 -0.55 8.42 7.96 2d9jA17 LYS 87 HA 0.05 0.16 0.45 -0.75 4.32 4.24 2d9jA17 LYS 87 HB2 0.05 0.08 0.03 -0.04 1.87 1.99 2d9jA17 LYS 87 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 2d9jA17 LYS 87 HG2 0.07 -0.26 0.07 -0.04 1.46 1.31 2d9jA17 LYS 87 HG3 0.08 0.07 -0.14 -0.04 1.46 1.42 2d9jA17 LYS 87 HD2 0.07 0.06 -0.00 -0.04 1.69 1.77 2d9jA17 LYS 87 HD3 0.07 0.01 0.04 -0.04 1.68 1.75 2d9jA17 LYS 87 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.07 2d9jA17 LYS 87 HE3 0.09 0.07 0.00 -0.04 2.99 3.11 2d9jA17 SER 88 H 0.03 -0.04 -0.28 -0.55 8.46 7.62 2d9jA17 SER 88 HA 0.04 0.12 0.40 -0.75 4.49 4.29 2d9jA17 SER 88 HB2 -0.25 -0.14 0.13 -0.04 3.95 3.65 2d9jA17 SER 88 HB3 -0.14 0.05 -0.04 -0.04 3.93 3.76 2d9jA17 TYR 89 H 0.11 0.42 -0.11 -0.55 8.29 8.15 2d9jA17 TYR 89 HA 0.06 -0.01 0.29 -0.75 4.56 4.14 2d9jA17 TYR 89 HB2 -0.01 0.06 -0.02 -0.04 3.06 3.05 2d9jA17 TYR 89 HB3 0.03 0.01 0.05 -0.04 2.98 3.02 2d9jA17 TYR 89 HD2 0.03 -0.06 -0.07 -0.04 7.15 7.01 2d9jA17 TYR 89 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 2d9jA17 ASP 90 H 0.17 0.34 -0.38 -0.55 8.40 7.98 2d9jA17 ASP 90 HA 0.07 0.02 0.34 -0.75 4.63 4.30 2d9jA17 ASP 90 HB2 0.09 0.30 0.19 -0.04 2.71 3.25 2d9jA17 ASP 90 HB3 0.05 -0.01 0.10 -0.04 2.70 2.81 2d9jA17 LYS 91 H 0.05 0.41 -0.10 -0.55 8.42 8.22 2d9jA17 LYS 91 HA 0.05 -0.01 0.37 -0.75 4.32 3.97 2d9jA17 LYS 91 HB2 0.04 0.10 0.21 -0.04 1.87 2.18 2d9jA17 LYS 91 HB3 0.04 0.01 0.15 -0.04 1.79 1.94 2d9jA17 LYS 91 HG2 0.03 -0.06 0.01 -0.04 1.46 1.39 2d9jA17 LYS 91 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 2d9jA17 LYS 91 HD2 0.04 0.00 0.06 -0.04 1.69 1.75 2d9jA17 LYS 91 HD3 0.04 -0.01 0.04 -0.04 1.68 1.70 2d9jA17 LYS 91 HE2 0.02 0.00 0.02 -0.04 2.99 3.00 2d9jA17 LYS 91 HE3 0.03 0.01 0.02 -0.04 2.99 3.00 2d9jA17 THR 92 H 0.01 0.55 -0.24 -0.55 8.28 8.06 2d9jA17 THR 92 HA -0.06 0.00 0.44 -0.75 4.39 4.02 2d9jA17 THR 92 HB 0.00 0.16 0.17 -0.04 4.32 4.61 2d9jA17 THR 92 HG23 0.18 -0.00 -0.10 -0.04 1.22 1.26 2d9jA17 THR 93 H -0.09 0.77 0.12 -0.55 8.28 8.52 2d9jA17 THR 93 HA -0.38 -0.01 0.35 -0.75 4.39 3.61 2d9jA17 THR 93 HB -0.02 0.07 0.13 -0.04 4.32 4.45 2d9jA17 THR 93 HG23 0.04 -0.02 -0.01 -0.04 1.22 1.20 2d9jA17 HIS 94 H 0.00 0.49 -0.38 -0.55 8.41 7.98 2d9jA17 HIS 94 HA -0.15 0.01 0.49 -0.75 4.63 4.23 2d9jA17 HIS 94 HB2 -0.07 -0.04 0.06 -0.04 3.26 3.18 2d9jA17 HIS 94 HB3 -0.08 0.12 0.14 -0.04 3.20 3.34 2d9jA17 HIS 94 HD2 -0.05 -0.02 -0.03 -0.04 6.97 6.83 2d9jA17 HIS 94 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 2d9jA17 ASN 95 H -0.12 0.56 0.14 -0.55 8.53 8.57 2d9jA17 ASN 95 HA -0.31 -0.06 0.41 -0.75 4.76 4.04 2d9jA17 ASN 95 HB2 -0.22 0.04 0.26 -0.04 2.88 2.93 2d9jA17 ASN 95 HB3 -0.24 -0.07 0.11 -0.04 2.79 2.55 2d9jA17 ASN 95 HD21 -0.09 0.14 0.10 -0.04 7.03 7.15 2d9jA17 ASN 95 HD22 -0.04 -0.11 0.01 -0.04 7.74 7.57 2d9jA17 VAL 96 H -0.35 0.73 -0.28 -0.55 8.24 7.79 2d9jA17 VAL 96 HA -0.44 -0.07 0.19 -0.75 4.13 3.06 2d9jA17 VAL 96 HB -0.74 0.22 0.07 -0.04 2.12 1.62 2d9jA17 VAL 96 HG13 -0.70 -0.03 -0.20 -0.04 0.97 -0.00 2d9jA17 VAL 96 HG23 -0.49 -0.01 -0.15 -0.04 0.95 0.26 2d9jA17 LYS 97 H -0.34 0.32 -0.21 -0.55 8.42 7.64 2d9jA17 LYS 97 HA -0.20 -0.07 0.30 -0.75 4.32 3.59 2d9jA17 LYS 97 HB2 -0.23 0.32 0.14 -0.04 1.87 2.06 2d9jA17 LYS 97 HB3 -0.14 -0.08 -0.02 -0.04 1.79 1.51 2d9jA17 LYS 97 HG2 -0.06 -0.08 0.05 -0.04 1.46 1.34 2d9jA17 LYS 97 HG3 -0.13 -0.06 0.08 -0.04 1.46 1.31 2d9jA17 LYS 97 HD2 -0.13 0.19 0.22 -0.04 1.69 1.93 2d9jA17 LYS 97 HD3 -0.07 -0.11 0.05 -0.04 1.68 1.51 2d9jA17 LYS 97 HE2 -0.38 -0.14 0.04 -0.04 2.99 2.47 2d9jA17 LYS 97 HE3 -0.41 0.24 0.12 -0.04 2.99 2.91 2d9jA17 GLU 98 H -0.25 0.43 -0.68 -0.55 8.60 7.55 2d9jA17 GLU 98 HA -0.11 0.08 0.81 -0.75 4.29 4.32 2d9jA17 GLU 98 HB2 -0.17 0.03 0.19 -0.04 2.09 2.10 2d9jA17 GLU 98 HB3 -0.11 -0.08 0.01 -0.04 1.99 1.77 2d9jA17 GLU 98 HG2 -0.16 -0.01 -0.13 -0.04 2.34 2.00 2d9jA17 GLU 98 HG3 -0.28 0.07 0.01 -0.04 2.34 2.10 2d9jA17 PRO 99 HA -0.02 0.03 0.48 -0.51 4.44 4.43 2d9jA17 PRO 99 HB2 0.00 -0.05 0.08 -0.04 2.28 2.28 2d9jA17 PRO 99 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2d9jA17 PRO 99 HG2 -0.02 -0.04 0.20 -0.04 2.03 2.13 2d9jA17 PRO 99 HG3 -0.03 0.00 0.14 -0.04 2.03 2.10 2d9jA17 PRO 99 HD2 -0.06 -0.01 0.32 -0.04 3.68 3.89 2d9jA17 PRO 99 HD3 -0.07 0.43 0.29 -0.04 3.65 4.26 2d9jA17 GLY 100 H 0.01 0.16 0.19 -0.55 8.43 8.25 2d9jA17 GLY 100 HA2 0.02 0.22 0.73 -0.51 4.01 4.47 2d9jA17 GLY 100 HA3 0.02 -0.09 0.33 -0.51 4.01 3.76 2d9jA17 ARG 101 H 0.11 0.02 0.19 -0.55 8.46 8.22 2d9jA17 ARG 101 HA 0.02 0.34 0.92 -0.75 4.34 4.87 2d9jA17 ARG 101 HB2 0.28 -0.07 0.11 -0.04 1.90 2.18 2d9jA17 ARG 101 HB3 -0.08 0.02 0.11 -0.04 1.80 1.81 2d9jA17 ARG 101 HG2 0.02 0.27 0.01 -0.04 1.67 1.93 2d9jA17 ARG 101 HG3 0.06 -0.13 -0.29 -0.04 1.67 1.27 2d9jA17 ARG 101 HD2 0.13 0.00 0.02 -0.04 3.22 3.33 2d9jA17 ARG 101 HD3 0.05 0.08 -0.00 -0.04 3.22 3.31 2d9jA17 TYR 102 H 0.28 0.04 0.16 -0.55 8.29 8.21 2d9jA17 TYR 102 HA 0.02 0.28 0.85 -0.75 4.56 4.97 2d9jA17 TYR 102 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 2d9jA17 TYR 102 HB3 -0.01 -0.03 0.18 -0.04 2.98 3.09 2d9jA17 TYR 102 HD2 -0.02 -0.09 -0.00 -0.04 7.15 6.99 2d9jA17 TYR 102 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 2d9jA17 THR 103 H 0.07 0.13 -0.33 -0.55 8.28 7.60 2d9jA17 THR 103 HA -0.10 0.10 0.35 -0.75 4.39 4.00 2d9jA17 THR 103 HB -0.40 -0.01 -0.07 -0.04 4.32 3.79 2d9jA17 THR 103 HG23 -0.48 0.06 -0.21 -0.04 1.22 0.54 2d9jA17 PHE 104 H 0.24 0.16 -0.47 -0.55 8.34 7.72 2d9jA17 PHE 104 HA 0.12 0.16 0.68 -0.75 4.62 4.82 2d9jA17 PHE 104 HB2 0.02 0.08 -0.03 -0.04 3.15 3.18 2d9jA17 PHE 104 HB3 0.30 -0.07 0.09 -0.04 3.06 3.34 2d9jA17 PHE 104 HD2 0.18 -0.04 -0.09 -0.04 7.28 7.28 2d9jA17 PHE 104 HE2 0.20 0.02 -0.06 -0.04 7.38 7.49 2d9jA17 PHE 104 HZ 0.12 0.23 -0.06 -0.04 7.32 7.57 2d9jA17 GLU 105 H 0.10 0.61 -0.60 -0.55 8.60 8.17 2d9jA17 GLU 105 HA 0.06 0.06 0.32 -0.75 4.29 3.98 2d9jA17 GLU 105 HB2 0.19 0.11 0.21 -0.04 2.09 2.56 2d9jA17 GLU 105 HB3 0.09 -0.06 0.11 -0.04 1.99 2.09 2d9jA17 GLU 105 HG2 0.08 -0.03 -0.18 -0.04 2.34 2.17 2d9jA17 GLU 105 HG3 0.14 0.00 0.03 -0.04 2.34 2.47 2d9jA17 ASP 106 H 0.09 0.21 -0.17 -0.55 8.40 7.98 2d9jA17 ASP 106 HA 0.11 0.08 0.34 -0.75 4.63 4.40 2d9jA17 ASP 106 HB2 0.10 -0.04 0.06 -0.04 2.71 2.78 2d9jA17 ASP 106 HB3 0.10 0.00 0.00 -0.04 2.70 2.76 2d9jA17 ALA 107 H 0.20 0.14 -0.21 -0.55 8.40 7.98 2d9jA17 ALA 107 HA 0.27 -0.04 0.34 -0.75 4.34 4.16 2d9jA17 ALA 107 HB3 0.46 0.04 0.05 -0.04 1.41 1.92 2d9jA17 GLN 108 H 0.22 0.66 -0.11 -0.55 8.47 8.70 2d9jA17 GLN 108 HA 0.11 -0.03 0.33 -0.75 4.36 4.02 2d9jA17 GLN 108 HB2 -0.17 0.05 0.09 -0.04 2.15 2.08 2d9jA17 GLN 108 HB3 0.00 0.16 0.08 -0.04 2.02 2.23 2d9jA17 GLN 108 HG2 0.00 -0.05 -0.11 -0.04 2.40 2.20 2d9jA17 GLN 108 HG3 -0.65 -0.04 0.11 -0.04 2.39 1.77 2d9jA17 GLN 108 HE21 -1.86 0.05 0.00 -0.04 6.97 5.12 2d9jA17 GLN 108 HE22 -0.84 -0.03 -0.05 -0.04 7.69 6.72 2d9jA17 GLU 109 H 0.19 0.46 -0.52 -0.55 8.60 8.19 2d9jA17 GLU 109 HA 0.19 -0.01 0.54 -0.75 4.29 4.26 2d9jA17 GLU 109 HB2 0.08 -0.02 0.10 -0.04 2.09 2.20 2d9jA17 GLU 109 HB3 0.14 0.26 0.24 -0.04 1.99 2.58 2d9jA17 GLU 109 HG2 0.12 -0.01 -0.30 -0.04 2.34 2.11 2d9jA17 GLU 109 HG3 0.06 -0.06 0.03 -0.04 2.34 2.32 2d9jA17 HIS 110 H 0.30 0.52 0.13 -0.55 8.41 8.82 2d9jA17 HIS 110 HA 0.13 0.00 0.42 -0.75 4.63 4.43 2d9jA17 HIS 110 HB2 0.15 -0.01 0.12 -0.04 3.26 3.48 2d9jA17 HIS 110 HB3 0.19 0.03 0.18 -0.04 3.20 3.56 2d9jA17 HIS 110 HD2 0.12 0.10 -0.12 -0.04 6.97 7.02 2d9jA17 HIS 110 HE1 0.07 -0.02 0.05 -0.04 7.75 7.80 2d9jA17 ILE 111 H 0.38 0.58 -0.06 -0.55 8.25 8.59 2d9jA17 ILE 111 HA 0.20 0.03 0.44 -0.75 4.18 4.10 2d9jA17 ILE 111 HB 0.36 0.10 0.07 -0.04 1.89 2.38 2d9jA17 ILE 111 HG12 0.47 0.02 -0.04 -0.04 1.49 1.90 2d9jA17 ILE 111 HG13 0.53 0.06 -0.00 -0.04 1.21 1.75 2d9jA17 ILE 111 HG23 0.17 0.03 -0.06 -0.04 0.93 1.03 2d9jA17 ILE 111 HD13 0.26 -0.02 -0.00 -0.04 0.88 1.07 2d9jA17 TYR 112 H 0.31 0.48 -0.24 -0.55 8.29 8.28 2d9jA17 TYR 112 HA -0.31 -0.06 0.41 -0.75 4.56 3.85 2d9jA17 TYR 112 HB2 0.01 0.07 0.18 -0.04 3.06 3.28 2d9jA17 TYR 112 HB3 0.08 0.14 0.28 -0.04 2.98 3.45 2d9jA17 TYR 112 HD2 -0.29 0.05 -0.14 -0.04 7.15 6.74 2d9jA17 TYR 112 HE2 -0.13 -0.00 -0.04 -0.04 6.85 6.63 2d9jA17 LYS 113 H 0.25 0.67 -0.02 -0.55 8.42 8.77 2d9jA17 LYS 113 HA 0.08 -0.02 0.36 -0.75 4.32 3.99 2d9jA17 LYS 113 HB2 -0.02 0.11 0.09 -0.04 1.87 2.01 2d9jA17 LYS 113 HB3 0.02 -0.05 0.12 -0.04 1.79 1.84 2d9jA17 LYS 113 HG2 0.15 -0.06 0.07 -0.04 1.46 1.58 2d9jA17 LYS 113 HG3 0.19 0.26 0.17 -0.04 1.46 2.04 2d9jA17 LYS 113 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 2d9jA17 LYS 113 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 2d9jA17 LYS 113 HE2 0.07 0.13 -0.40 -0.04 2.99 2.75 2d9jA17 LYS 113 HE3 -0.08 0.02 0.02 -0.04 2.99 2.91 2d9jA17 LEU 114 H -0.03 0.21 -1.06 -0.55 8.37 6.95 2d9jA17 LEU 114 HA -0.05 0.13 0.70 -0.75 4.35 4.37 2d9jA17 LEU 114 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.65 2d9jA17 LEU 114 HB3 0.03 0.16 0.31 -0.04 1.64 2.10 2d9jA17 LEU 114 HG 0.02 -0.05 -0.30 -0.04 1.64 1.26 2d9jA17 LEU 114 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 2d9jA17 LEU 114 HD23 0.09 -0.01 0.08 -0.04 0.89 1.00 2d9jA17 MET 115 H -0.04 0.66 0.27 -0.55 8.47 8.81 2d9jA17 MET 115 HA 0.02 -0.10 0.46 -0.75 4.52 4.15 2d9jA17 MET 115 HB2 -0.22 0.08 0.12 -0.04 2.15 2.09 2d9jA17 MET 115 HB3 0.06 -0.09 0.07 -0.04 2.03 2.03 2d9jA17 MET 115 HG2 0.05 -0.04 0.08 -0.04 2.63 2.68 2d9jA17 MET 115 HG3 0.01 0.23 0.13 -0.04 2.56 2.89 2d9jA17 MET 115 HE3 -0.32 0.03 -0.11 -0.04 2.10 1.65 2d9jA17 LYS 116 H -0.35 0.60 -0.28 -0.55 8.42 7.84 2d9jA17 LYS 116 HA -0.53 -0.13 0.40 -0.75 4.32 3.31 2d9jA17 LYS 116 HB2 -0.40 -0.08 0.05 -0.04 1.87 1.40 2d9jA17 LYS 116 HB3 -0.76 0.07 0.10 -0.04 1.79 1.16 2d9jA17 LYS 116 HG2 -0.21 0.05 -0.42 -0.04 1.46 0.84 2d9jA17 LYS 116 HG3 -0.16 0.03 -0.10 -0.04 1.46 1.19 2d9jA17 LYS 116 HD2 -0.15 -0.09 -0.03 -0.04 1.69 1.39 2d9jA17 LYS 116 HD3 -0.05 0.13 0.15 -0.04 1.68 1.88 2d9jA17 LYS 116 HE2 -0.09 0.02 -0.05 -0.04 2.99 2.83 2d9jA17 LYS 116 HE3 -0.09 -0.07 -0.01 -0.04 2.99 2.78 2d9jA17 SER 117 H -0.12 0.54 -0.28 -0.55 8.46 8.06 2d9jA17 SER 117 HA -0.03 0.13 0.88 -0.75 4.49 4.72 2d9jA17 SER 117 HB2 -0.06 -0.05 -0.00 -0.04 3.95 3.80 2d9jA17 SER 117 HB3 -0.04 0.09 0.11 -0.04 3.93 4.04 2d9jA17 ASP 118 H -0.02 0.32 -0.22 -0.55 8.40 7.94 2d9jA17 ASP 118 HA 0.02 0.18 0.82 -0.75 4.63 4.90 2d9jA17 ASP 118 HB2 0.01 0.10 -0.56 -0.04 2.71 2.21 2d9jA17 ASP 118 HB3 0.05 -0.18 0.09 -0.04 2.70 2.63 2d9jA17 SER 119 H 0.13 0.19 0.24 -0.55 8.46 8.46 2d9jA17 SER 119 HA 0.15 0.20 0.81 -0.75 4.49 4.89 2d9jA17 SER 119 HB2 0.15 -0.01 0.09 -0.04 3.95 4.14 2d9jA17 SER 119 HB3 0.41 -0.01 0.07 -0.04 3.93 4.37 2d9jA17 TYR 120 H 0.31 0.19 0.12 -0.55 8.29 8.36 2d9jA17 TYR 120 HA 0.11 -0.04 0.31 -0.75 4.56 4.19 2d9jA17 TYR 120 HB2 -0.28 0.02 0.17 -0.04 3.06 2.93 2d9jA17 TYR 120 HB3 -0.15 0.23 0.08 -0.04 2.98 3.10 2d9jA17 TYR 120 HD2 -0.97 0.04 -0.03 -0.04 7.15 6.15 2d9jA17 TYR 120 HE2 -0.41 0.01 -0.10 -0.04 6.85 6.32 2d9jA17 PRO 121 HA -0.02 0.05 0.32 -0.51 4.44 4.29 2d9jA17 PRO 121 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2d9jA17 PRO 121 HB3 -0.01 0.02 0.01 -0.04 2.02 2.00 2d9jA17 PRO 121 HG2 0.02 0.35 -0.64 -0.04 2.03 1.72 2d9jA17 PRO 121 HG3 0.01 0.05 0.02 -0.04 2.03 2.06 2d9jA17 PRO 121 HD2 0.10 -0.15 -1.17 -0.04 3.68 2.42 2d9jA17 PRO 121 HD3 0.09 0.38 -0.11 -0.04 3.65 3.98 2d9jA17 ARG 122 H 0.02 0.29 -0.12 -0.55 8.46 8.09 2d9jA17 ARG 122 HA -0.05 0.04 0.48 -0.75 4.34 4.05 2d9jA17 ARG 122 HB2 0.10 0.07 0.18 -0.04 1.90 2.21 2d9jA17 ARG 122 HB3 0.12 -0.05 0.01 -0.04 1.80 1.84 2d9jA17 ARG 122 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 2d9jA17 ARG 122 HG3 0.03 0.04 0.06 -0.04 1.67 1.76 2d9jA17 ARG 122 HD2 0.05 0.02 0.05 -0.04 3.22 3.29 2d9jA17 ARG 122 HD3 0.10 0.02 0.07 -0.04 3.22 3.37 2d9jA17 PHE 123 H -0.12 0.74 -0.12 -0.55 8.34 8.30 2d9jA17 PHE 123 HA -1.72 -0.06 0.30 -0.75 4.62 2.39 2d9jA17 PHE 123 HB2 -0.65 -0.07 -0.06 -0.04 3.15 2.32 2d9jA17 PHE 123 HB3 -0.28 0.09 -0.01 -0.04 3.06 2.81 2d9jA17 PHE 123 HD2 -0.58 0.00 -0.05 -0.04 7.28 6.61 2d9jA17 PHE 123 HE2 -0.01 0.01 -0.18 -0.04 7.38 7.15 2d9jA17 PHE 123 HZ 0.21 -0.01 -0.18 -0.04 7.32 7.30 2d9jA17 ILE 124 H -0.32 0.68 -0.22 -0.55 8.25 7.84 2d9jA17 ILE 124 HA -1.04 -0.07 0.36 -0.75 4.18 2.68 2d9jA17 ILE 124 HB -0.32 0.17 0.13 -0.04 1.89 1.82 2d9jA17 ILE 124 HG12 -0.63 -0.12 0.05 -0.04 1.49 0.75 2d9jA17 ILE 124 HG13 -0.43 0.13 0.10 -0.04 1.21 0.97 2d9jA17 ILE 124 HG23 -0.60 -0.03 -0.06 -0.04 0.93 0.20 2d9jA17 ILE 124 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 2d9jA17 ARG 125 H -0.26 0.31 -0.22 -0.55 8.46 7.74 2d9jA17 ARG 125 HA -0.14 -0.02 0.40 -0.75 4.34 3.83 2d9jA17 ARG 125 HB2 -0.10 0.15 0.25 -0.04 1.90 2.15 2d9jA17 ARG 125 HB3 -0.06 -0.10 -0.01 -0.04 1.80 1.60 2d9jA17 ARG 125 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.56 2d9jA17 ARG 125 HG3 -0.08 -0.05 0.06 -0.04 1.67 1.56 2d9jA17 ARG 125 HD2 -0.14 -0.07 -0.02 -0.04 3.22 2.95 2d9jA17 ARG 125 HD3 -0.11 0.36 0.14 -0.04 3.22 3.56 2d9jA17 SER 126 H -0.23 0.52 -0.15 -0.55 8.46 8.06 2d9jA17 SER 126 HA 0.01 -0.04 0.43 -0.75 4.49 4.13 2d9jA17 SER 126 HB2 0.20 0.03 0.08 -0.04 3.95 4.23 2d9jA17 SER 126 HB3 -0.20 0.18 0.15 -0.04 3.93 4.03 2d9jA17 SER 127 H 0.02 0.14 0.22 -0.55 8.46 8.29 2d9jA17 SER 127 HA -0.00 0.12 0.41 -0.75 4.49 4.26 2d9jA17 SER 127 HB2 0.01 0.07 0.17 -0.04 3.95 4.15 2d9jA17 SER 127 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 2d9jA17 ALA 128 H 0.07 0.07 -0.31 -0.55 8.40 7.68 2d9jA17 ALA 128 HA 0.08 0.03 0.27 -0.75 4.34 3.97 2d9jA17 ALA 128 HB3 0.23 0.02 -0.02 -0.04 1.41 1.60 2d9jA17 TYR 129 H -0.11 0.49 -0.50 -0.55 8.29 7.62 2d9jA17 TYR 129 HA -0.06 -0.02 0.40 -0.75 4.56 4.12 2d9jA17 TYR 129 HB2 -1.33 -0.07 -0.04 -0.04 3.06 1.57 2d9jA17 TYR 129 HB3 -0.53 0.42 0.15 -0.04 2.98 2.97 2d9jA17 TYR 129 HD2 -0.06 0.03 -0.05 -0.04 7.15 7.03 2d9jA17 TYR 129 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2d9jA17 GLN 130 H 0.01 0.31 0.03 -0.55 8.47 8.28 2d9jA17 GLN 130 HA -0.35 -0.03 0.42 -0.75 4.36 3.65 2d9jA17 GLN 130 HB2 -0.03 0.05 0.14 -0.04 2.15 2.27 2d9jA17 GLN 130 HB3 -0.05 -0.08 0.05 -0.04 2.02 1.90 2d9jA17 GLN 130 HG2 0.16 0.12 0.09 -0.04 2.40 2.73 2d9jA17 GLN 130 HG3 0.02 0.01 0.05 -0.04 2.39 2.42 2d9jA17 GLN 130 HE21 0.14 0.20 0.01 -0.04 6.97 7.27 2d9jA17 GLN 130 HE22 0.11 -0.05 -0.00 -0.04 7.69 7.70 2d9jA17 GLU 131 H -0.04 0.76 -0.26 -0.55 8.60 8.50 2d9jA17 GLU 131 HA -0.02 0.00 0.22 -0.75 4.29 3.73 2d9jA17 GLU 131 HB2 0.02 0.23 0.01 -0.04 2.09 2.31 2d9jA17 GLU 131 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.89 2d9jA17 GLU 131 HG2 0.01 0.11 -0.31 -0.04 2.34 2.10 2d9jA17 GLU 131 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.20 2d9jA17 LEU 132 H -0.07 0.35 -0.54 -0.55 8.37 7.57 2d9jA17 LEU 132 HA 0.00 0.00 0.37 -0.75 4.35 3.97 2d9jA17 LEU 132 HB2 -0.07 0.12 0.11 -0.04 1.64 1.76 2d9jA17 LEU 132 HB3 0.05 -0.09 -0.02 -0.04 1.64 1.53 2d9jA17 LEU 132 HG 0.33 -0.09 -0.01 -0.04 1.64 1.83 2d9jA17 LEU 132 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 2d9jA17 LEU 132 HD23 0.14 0.04 0.08 -0.04 0.89 1.10 2d9jA17 LEU 133 H -0.26 0.24 0.00 -0.55 8.37 7.81 2d9jA17 LEU 133 HA -0.17 -0.08 0.39 -0.75 4.35 3.73 2d9jA17 LEU 133 HB2 -0.24 0.08 0.26 -0.04 1.64 1.70 2d9jA17 LEU 133 HB3 -0.13 -0.02 -0.00 -0.04 1.64 1.44 2d9jA17 LEU 133 HG -0.48 0.00 0.04 -0.04 1.64 1.16 2d9jA17 LEU 133 HD13 -0.18 0.00 -0.01 -0.04 0.93 0.71 2d9jA17 LEU 133 HD23 -0.16 -0.00 0.05 -0.04 0.89 0.74 2d9jA17 SER 134 H -0.10 0.51 -0.09 -0.55 8.46 8.24 2d9jA17 SER 134 HA -0.05 -0.05 0.34 -0.75 4.49 3.98 2d9jA17 SER 134 HB2 -0.04 -0.08 0.00 -0.04 3.95 3.79 2d9jA17 SER 134 HB3 -0.04 0.15 -0.04 -0.04 3.93 3.96 2d9jA17 GLY 135 H -0.04 0.37 -0.45 -0.55 8.43 7.77 2d9jA17 GLY 135 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 2d9jA17 GLY 135 HA3 -0.02 -0.00 0.81 -0.51 4.01 4.29 2d9jA17 PRO 136 HA 0.01 0.13 0.41 -0.51 4.44 4.48 2d9jA17 PRO 136 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 2d9jA17 PRO 136 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2d9jA17 PRO 136 HG2 0.01 -0.04 0.12 -0.04 2.03 2.08 2d9jA17 PRO 136 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 2d9jA17 PRO 136 HD2 -0.00 0.03 0.27 -0.04 3.68 3.94 2d9jA17 PRO 136 HD3 0.00 0.22 0.23 -0.04 3.65 4.06 2d9jA17 SER 137 H 0.00 0.01 -0.06 -0.55 8.46 7.86 2d9jA17 SER 137 HA 0.01 0.15 0.67 -0.75 4.49 4.57 2d9jA17 SER 137 HB2 0.00 0.01 0.01 -0.04 3.95 3.94 2d9jA17 SER 137 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 2d9jA17 SER 138 H -0.00 -0.07 -0.07 -0.55 8.46 7.77 2d9jA17 SER 138 HA -0.00 0.12 0.59 -0.75 4.49 4.44 2d9jA17 SER 138 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2d9jA17 SER 138 HB3 -0.01 0.01 0.04 -0.04 3.93 3.94 2d9jA17 GLY 139 H -0.00 0.11 0.01 -0.55 8.43 8.01 2d9jA17 GLY 139 HA2 -0.01 0.34 0.64 -0.51 4.01 4.48 2d9jA17 GLY 139 HA3 -0.00 0.01 0.12 -0.51 4.01 3.63