============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 19 0.840 -6.485 10.460 4.753 -99.200 -91.000 PHE 20 1.000 -13.714 13.800 -1.926 -99.200 -91.000 PHE 23 1.000 -12.360 13.049 -13.386 -99.200 -91.000 TYR 31 0.840 -2.156 23.444 -14.843 -99.200 -91.000 TYR 34 0.840 -9.052 27.379 -11.989 -99.200 -91.000 HIS 36 0.900 -12.369 20.131 -15.809 -99.200 -91.000 TYR 37 0.840 -4.308 17.387 -15.096 -99.200 -91.000 TRP 38 1.040 -8.933 9.640 -10.130 -99.200 -91.000 TRP6 38 1.020 -11.177 9.863 -9.478 -99.200 -91.000 PHE 47 1.000 0.417 10.901 -3.763 -99.200 -91.000 PHE 48 1.000 -2.291 17.491 -7.835 -99.200 -91.000 TYR 49 0.840 -2.550 9.678 -9.195 -99.200 -91.000 TYR 57 0.840 4.163 11.730 -10.304 -99.200 -91.000 PHE 82 1.000 -10.319 25.241 -1.842 -99.200 -91.000 TRP 104 1.040 -11.468 17.633 -3.214 -99.200 -91.000 TRP6 104 1.020 -9.510 16.337 -3.249 -99.200 -91.000 PHE 107 1.000 -12.312 13.847 3.270 -99.200 -91.000 HIS 131 0.900 -13.885 14.240 14.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1fA16 GLY 1 HA2 0.00 -0.07 0.17 -0.51 4.01 3.60 1x1fA16 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1x1fA16 SER 2 H 0.00 0.20 0.05 -0.55 8.46 8.17 1x1fA16 SER 2 HA 0.00 0.11 0.74 -0.75 4.49 4.58 1x1fA16 SER 2 HB2 0.00 0.10 -0.20 -0.04 3.95 3.81 1x1fA16 SER 2 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 1x1fA16 SER 3 H 0.00 0.20 -0.06 -0.55 8.46 8.06 1x1fA16 SER 3 HA 0.00 0.16 0.71 -0.75 4.49 4.60 1x1fA16 SER 3 HB2 0.00 -0.04 -0.14 -0.04 3.95 3.73 1x1fA16 SER 3 HB3 0.00 -0.00 0.17 -0.04 3.93 4.06 1x1fA16 GLY 4 H 0.00 0.29 0.03 -0.55 8.43 8.21 1x1fA16 GLY 4 HA2 0.00 0.14 0.73 -0.51 4.01 4.37 1x1fA16 GLY 4 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1x1fA16 SER 5 H 0.00 0.24 -0.01 -0.55 8.46 8.14 1x1fA16 SER 5 HA 0.00 0.14 0.82 -0.75 4.49 4.69 1x1fA16 SER 5 HB2 0.00 -0.02 -0.20 -0.04 3.95 3.69 1x1fA16 SER 5 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 1x1fA16 SER 6 H 0.00 0.14 0.01 -0.55 8.46 8.07 1x1fA16 SER 6 HA 0.00 0.15 0.57 -0.75 4.49 4.46 1x1fA16 SER 6 HB2 -0.00 -0.00 0.09 -0.04 3.95 4.00 1x1fA16 SER 6 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 1x1fA16 GLY 7 H -0.00 0.11 -0.04 -0.55 8.43 7.95 1x1fA16 GLY 7 HA2 -0.00 0.03 0.23 -0.51 4.01 3.77 1x1fA16 GLY 7 HA3 0.00 0.19 0.83 -0.51 4.01 4.52 1x1fA16 GLN 8 H -0.00 0.18 -0.08 -0.55 8.47 8.03 1x1fA16 GLN 8 HA -0.00 0.03 0.34 -0.75 4.36 3.97 1x1fA16 GLN 8 HB2 -0.00 -0.12 -0.30 -0.04 2.15 1.68 1x1fA16 GLN 8 HB3 -0.00 0.09 0.22 -0.04 2.02 2.29 1x1fA16 GLN 8 HG2 -0.00 0.05 -0.01 -0.04 2.40 2.39 1x1fA16 GLN 8 HG3 -0.00 -0.03 -0.03 -0.04 2.39 2.29 1x1fA16 GLN 8 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 1x1fA16 GLN 8 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.60 1x1fA16 GLU 9 H -0.01 0.09 0.06 -0.55 8.60 8.20 1x1fA16 GLU 9 HA -0.01 0.22 0.78 -0.75 4.29 4.53 1x1fA16 GLU 9 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 1x1fA16 GLU 9 HB3 -0.01 0.00 -0.10 -0.04 1.99 1.84 1x1fA16 GLU 9 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1x1fA16 GLU 9 HG3 -0.01 -0.02 -0.19 -0.04 2.34 2.09 1x1fA16 ARG 10 H -0.01 0.19 0.03 -0.55 8.46 8.12 1x1fA16 ARG 10 HA -0.01 0.23 0.99 -0.75 4.34 4.79 1x1fA16 ARG 10 HB2 -0.01 -0.02 0.17 -0.04 1.90 1.99 1x1fA16 ARG 10 HB3 -0.01 0.05 0.04 -0.04 1.80 1.84 1x1fA16 ARG 10 HG2 -0.01 0.08 -0.49 -0.04 1.67 1.21 1x1fA16 ARG 10 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.50 1x1fA16 ARG 10 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1x1fA16 ARG 10 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.13 1x1fA16 LEU 11 H -0.02 0.16 -0.06 -0.55 8.37 7.90 1x1fA16 LEU 11 HA -0.02 0.10 0.67 -0.75 4.35 4.34 1x1fA16 LEU 11 HB2 -0.03 -0.00 -0.01 -0.04 1.64 1.56 1x1fA16 LEU 11 HB3 -0.04 0.16 -0.04 -0.04 1.64 1.68 1x1fA16 LEU 11 HG -0.03 0.01 0.01 -0.04 1.64 1.59 1x1fA16 LEU 11 HD13 -0.02 -0.05 -0.17 -0.04 0.93 0.65 1x1fA16 LEU 11 HD23 -0.04 0.02 -0.01 -0.04 0.89 0.82 1x1fA16 LYS 12 H -0.02 0.08 0.16 -0.55 8.42 8.08 1x1fA16 LYS 12 HA -0.02 0.17 0.70 -0.75 4.32 4.42 1x1fA16 LYS 12 HB2 -0.01 -0.03 0.22 -0.04 1.87 2.01 1x1fA16 LYS 12 HB3 -0.01 0.01 0.05 -0.04 1.79 1.80 1x1fA16 LYS 12 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.39 1x1fA16 LYS 12 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 1x1fA16 LYS 12 HD2 -0.00 0.01 0.04 -0.04 1.69 1.70 1x1fA16 LYS 12 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1x1fA16 LYS 12 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 1x1fA16 LYS 12 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1x1fA16 ILE 13 H -0.03 0.07 0.16 -0.55 8.25 7.91 1x1fA16 ILE 13 HA -0.04 0.16 0.73 -0.75 4.18 4.29 1x1fA16 ILE 13 HB -0.04 0.04 0.15 -0.04 1.89 2.00 1x1fA16 ILE 13 HG12 -0.01 -0.01 0.02 -0.04 1.49 1.45 1x1fA16 ILE 13 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.02 1x1fA16 ILE 13 HG23 -0.07 -0.01 -0.09 -0.04 0.93 0.72 1x1fA16 ILE 13 HD13 0.02 0.01 0.09 -0.04 0.88 0.96 1x1fA16 THR 14 H -0.06 0.27 0.14 -0.55 8.28 8.07 1x1fA16 THR 14 HA -0.11 -0.01 0.37 -0.75 4.39 3.88 1x1fA16 THR 14 HB -0.06 0.19 -0.12 -0.04 4.32 4.29 1x1fA16 THR 14 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 1x1fA16 ALA 15 H -0.11 0.19 -0.03 -0.55 8.40 7.90 1x1fA16 ALA 15 HA -0.04 0.13 0.50 -0.75 4.34 4.17 1x1fA16 ALA 15 HB3 -0.04 -0.00 -0.04 -0.04 1.41 1.28 1x1fA16 LEU 16 H -0.09 0.08 0.08 -0.55 8.37 7.90 1x1fA16 LEU 16 HA -0.03 0.16 0.42 -0.75 4.35 4.14 1x1fA16 LEU 16 HB2 0.00 -0.03 0.02 -0.04 1.64 1.59 1x1fA16 LEU 16 HB3 0.02 -0.05 -0.35 -0.04 1.64 1.22 1x1fA16 LEU 16 HG 0.27 0.04 -0.00 -0.04 1.64 1.90 1x1fA16 LEU 16 HD13 0.05 0.02 -0.02 -0.04 0.93 0.94 1x1fA16 LEU 16 HD23 0.18 -0.01 0.01 -0.04 0.89 1.03 1x1fA16 PRO 17 HA -0.18 0.07 0.58 -0.51 4.44 4.40 1x1fA16 PRO 17 HB2 -0.29 0.08 0.02 -0.04 2.28 2.05 1x1fA16 PRO 17 HB3 -0.08 0.07 0.10 -0.04 2.02 2.06 1x1fA16 PRO 17 HG2 -0.07 -0.01 0.11 -0.04 2.03 2.03 1x1fA16 PRO 17 HG3 0.00 0.14 0.05 -0.04 2.03 2.19 1x1fA16 PRO 17 HD2 -0.10 -0.05 0.21 -0.04 3.68 3.69 1x1fA16 PRO 17 HD3 -0.05 0.22 0.24 -0.04 3.65 4.02 1x1fA16 LEU 18 H -0.20 0.12 0.20 -0.55 8.37 7.95 1x1fA16 LEU 18 HA -0.28 0.17 0.53 -0.75 4.35 4.02 1x1fA16 LEU 18 HB2 -0.13 0.03 0.09 -0.04 1.64 1.59 1x1fA16 LEU 18 HB3 -0.10 -0.01 0.09 -0.04 1.64 1.57 1x1fA16 LEU 18 HG -0.10 -0.04 -0.18 -0.04 1.64 1.27 1x1fA16 LEU 18 HD13 -0.08 0.00 -0.09 -0.04 0.93 0.72 1x1fA16 LEU 18 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1x1fA16 TYR 19 H -0.19 0.42 0.38 -0.55 8.29 8.35 1x1fA16 TYR 19 HA -0.20 0.19 0.93 -0.75 4.56 4.73 1x1fA16 TYR 19 HB2 -0.37 -0.03 0.03 -0.04 3.06 2.64 1x1fA16 TYR 19 HB3 -0.73 -0.06 -0.04 -0.04 2.98 2.11 1x1fA16 TYR 19 HD2 -0.07 -0.02 -0.12 -0.04 7.15 6.90 1x1fA16 TYR 19 HE2 0.00 0.09 0.09 -0.04 6.85 6.99 1x1fA16 PHE 20 H -0.22 0.28 0.32 -0.55 8.34 8.17 1x1fA16 PHE 20 HA -0.31 0.13 0.57 -0.75 4.62 4.25 1x1fA16 PHE 20 HB2 -1.33 0.14 -0.29 -0.04 3.15 1.63 1x1fA16 PHE 20 HB3 -1.07 -0.05 -0.08 -0.04 3.06 1.82 1x1fA16 PHE 20 HD2 -0.83 0.00 -0.01 -0.04 7.28 6.41 1x1fA16 PHE 20 HE2 -0.32 -0.01 -0.01 -0.04 7.38 6.99 1x1fA16 PHE 20 HZ 0.04 -0.09 -0.04 -0.04 7.32 7.18 1x1fA16 GLU 21 H -0.37 0.27 0.19 -0.55 8.60 8.14 1x1fA16 GLU 21 HA -0.54 0.22 1.00 -0.75 4.29 4.22 1x1fA16 GLU 21 HB2 -0.90 0.08 0.05 -0.04 2.09 1.27 1x1fA16 GLU 21 HB3 -0.24 0.01 -0.12 -0.04 1.99 1.60 1x1fA16 GLU 21 HG2 -0.07 -0.04 0.12 -0.04 2.34 2.30 1x1fA16 GLU 21 HG3 0.31 0.01 -0.09 -0.04 2.34 2.52 1x1fA16 GLY 22 H -0.66 0.64 0.22 -0.55 8.43 8.08 1x1fA16 GLY 22 HA2 -0.22 0.00 0.43 -0.51 4.01 3.71 1x1fA16 GLY 22 HA3 -0.11 0.04 0.36 -0.51 4.01 3.79 1x1fA16 PHE 23 H 0.19 0.12 0.12 -0.55 8.34 8.21 1x1fA16 PHE 23 HA 0.21 0.10 0.43 -0.75 4.62 4.60 1x1fA16 PHE 23 HB2 0.23 -0.04 0.19 -0.04 3.15 3.48 1x1fA16 PHE 23 HB3 0.21 0.03 -0.01 -0.04 3.06 3.26 1x1fA16 PHE 23 HD2 0.30 0.01 -0.23 -0.04 7.28 7.31 1x1fA16 PHE 23 HE2 0.18 0.02 -0.00 -0.04 7.38 7.53 1x1fA16 PHE 23 HZ -0.02 -0.02 0.03 -0.04 7.32 7.26 1x1fA16 LEU 24 H 0.06 0.31 0.59 -0.55 8.37 8.78 1x1fA16 LEU 24 HA -0.16 0.12 0.94 -0.75 4.35 4.50 1x1fA16 LEU 24 HB2 -0.67 0.09 0.09 -0.04 1.64 1.12 1x1fA16 LEU 24 HB3 -0.42 -0.03 0.07 -0.04 1.64 1.22 1x1fA16 LEU 24 HG -0.44 0.06 0.02 -0.04 1.64 1.25 1x1fA16 LEU 24 HD13 -0.59 0.04 -0.01 -0.04 0.93 0.34 1x1fA16 LEU 24 HD23 -1.03 -0.01 -0.10 -0.04 0.89 -0.29 1x1fA16 LEU 25 H -0.24 0.41 0.31 -0.55 8.37 8.30 1x1fA16 LEU 25 HA -0.19 0.46 1.04 -0.75 4.35 4.92 1x1fA16 LEU 25 HB2 -0.30 0.11 0.08 -0.04 1.64 1.49 1x1fA16 LEU 25 HB3 -0.14 -0.07 -0.13 -0.04 1.64 1.27 1x1fA16 LEU 25 HG -0.37 -0.04 -0.34 -0.04 1.64 0.85 1x1fA16 LEU 25 HD13 -0.30 -0.02 -0.23 -0.04 0.93 0.34 1x1fA16 LEU 25 HD23 -0.83 -0.02 -0.63 -0.04 0.89 -0.63 1x1fA16 ILE 26 H -0.23 0.40 0.26 -0.55 8.25 8.13 1x1fA16 ILE 26 HA -0.25 0.29 1.04 -0.75 4.18 4.51 1x1fA16 ILE 26 HB -0.54 0.01 0.06 -0.04 1.89 1.38 1x1fA16 ILE 26 HG12 -0.47 0.01 -0.31 -0.04 1.49 0.68 1x1fA16 ILE 26 HG13 -1.27 0.00 -0.15 -0.04 1.21 -0.25 1x1fA16 ILE 26 HG23 -0.34 -0.01 -0.05 -0.04 0.93 0.49 1x1fA16 ILE 26 HD13 -0.43 0.02 -0.18 -0.04 0.88 0.25 1x1fA16 LYS 27 H -0.25 0.46 0.05 -0.55 8.42 8.13 1x1fA16 LYS 27 HA -0.74 0.20 0.81 -0.75 4.32 3.83 1x1fA16 LYS 27 HB2 -1.23 -0.03 -0.25 -0.04 1.87 0.32 1x1fA16 LYS 27 HB3 -0.52 0.01 0.07 -0.04 1.79 1.30 1x1fA16 LYS 27 HG2 -0.35 -0.03 -0.11 -0.04 1.46 0.93 1x1fA16 LYS 27 HG3 -0.91 -0.06 -0.31 -0.04 1.46 0.14 1x1fA16 LYS 27 HD2 -0.42 0.02 -0.04 -0.04 1.69 1.22 1x1fA16 LYS 27 HD3 -0.28 -0.06 -0.09 -0.04 1.68 1.22 1x1fA16 LYS 27 HE2 -1.02 -0.11 -0.15 -0.04 2.99 1.66 1x1fA16 LYS 27 HE3 -0.68 0.02 -0.09 -0.04 2.99 2.19 1x1fA16 ARG 28 H -0.22 0.13 -0.24 -0.55 8.46 7.58 1x1fA16 ARG 28 HA -0.00 0.02 0.36 -0.75 4.34 3.97 1x1fA16 ARG 28 HB2 0.32 0.05 -0.11 -0.04 1.90 2.13 1x1fA16 ARG 28 HB3 0.09 0.06 -0.04 -0.04 1.80 1.86 1x1fA16 ARG 28 HG2 0.05 0.05 -0.00 -0.04 1.67 1.73 1x1fA16 ARG 28 HG3 -0.02 -0.09 0.00 -0.04 1.67 1.52 1x1fA16 ARG 28 HD2 -0.00 -0.03 -0.10 -0.04 3.22 3.05 1x1fA16 ARG 28 HD3 0.19 0.03 -0.10 -0.04 3.22 3.30 1x1fA16 SER 29 H 0.03 0.16 0.10 -0.55 8.46 8.20 1x1fA16 SER 29 HA 0.01 0.06 0.44 -0.75 4.49 4.23 1x1fA16 SER 29 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1x1fA16 SER 29 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 1x1fA16 GLY 30 H 0.05 0.34 0.28 -0.55 8.43 8.56 1x1fA16 GLY 30 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 1x1fA16 GLY 30 HA3 -0.09 0.17 0.70 -0.51 4.01 4.29 1x1fA16 TYR 31 H 0.04 -0.02 0.11 -0.55 8.29 7.87 1x1fA16 TYR 31 HA -0.05 0.22 0.74 -0.75 4.56 4.72 1x1fA16 TYR 31 HB2 -0.13 0.06 -0.10 -0.04 3.06 2.84 1x1fA16 TYR 31 HB3 -0.14 -0.01 -0.15 -0.04 2.98 2.65 1x1fA16 TYR 31 HD2 -0.05 0.07 -0.17 -0.04 7.15 6.95 1x1fA16 TYR 31 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.74 1x1fA16 ARG 32 H 0.02 0.13 0.07 -0.55 8.46 8.12 1x1fA16 ARG 32 HA -0.03 0.02 0.38 -0.75 4.34 3.95 1x1fA16 ARG 32 HB2 -0.01 -0.05 -0.31 -0.04 1.90 1.49 1x1fA16 ARG 32 HB3 0.01 0.16 0.36 -0.04 1.80 2.29 1x1fA16 ARG 32 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.63 1x1fA16 ARG 32 HG3 -0.01 -0.03 0.09 -0.04 1.67 1.68 1x1fA16 ARG 32 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 1x1fA16 ARG 32 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 1x1fA16 GLU 33 H 0.05 0.35 -0.82 -0.55 8.60 7.64 1x1fA16 GLU 33 HA -0.04 0.13 0.86 -0.75 4.29 4.49 1x1fA16 GLU 33 HB2 0.03 0.02 -0.03 -0.04 2.09 2.07 1x1fA16 GLU 33 HB3 0.04 0.08 -0.10 -0.04 1.99 1.97 1x1fA16 GLU 33 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 1x1fA16 GLU 33 HG3 0.01 0.10 -0.16 -0.04 2.34 2.25 1x1fA16 TYR 34 H 0.01 0.11 0.00 -0.55 8.29 7.86 1x1fA16 TYR 34 HA -0.26 0.07 0.21 -0.75 4.56 3.82 1x1fA16 TYR 34 HB2 -0.15 -0.01 0.03 -0.04 3.06 2.88 1x1fA16 TYR 34 HB3 -0.28 0.01 -0.18 -0.04 2.98 2.49 1x1fA16 TYR 34 HD2 -0.18 -0.01 -0.24 -0.04 7.15 6.67 1x1fA16 TYR 34 HE2 -0.14 -0.00 -0.24 -0.04 6.85 6.43 1x1fA16 GLU 35 H -0.22 0.27 0.25 -0.55 8.60 8.35 1x1fA16 GLU 35 HA -0.04 0.20 0.98 -0.75 4.29 4.68 1x1fA16 GLU 35 HB2 0.25 0.02 0.15 -0.04 2.09 2.47 1x1fA16 GLU 35 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.89 1x1fA16 GLU 35 HG2 0.17 0.20 -0.12 -0.04 2.34 2.55 1x1fA16 GLU 35 HG3 0.36 -0.01 0.02 -0.04 2.34 2.67 1x1fA16 HIS 36 H -0.02 0.17 0.14 -0.55 8.41 8.15 1x1fA16 HIS 36 HA -0.05 0.17 0.67 -0.75 4.63 4.67 1x1fA16 HIS 36 HB2 -0.25 0.00 0.16 -0.04 3.26 3.13 1x1fA16 HIS 36 HB3 -0.27 -0.02 -0.03 -0.04 3.20 2.83 1x1fA16 HIS 36 HD2 -0.06 0.00 -0.11 -0.04 6.97 6.77 1x1fA16 HIS 36 HE1 -0.05 0.03 -0.07 -0.04 7.75 7.62 1x1fA16 TYR 37 H 0.18 0.63 0.32 -0.55 8.29 8.87 1x1fA16 TYR 37 HA 0.26 0.24 0.89 -0.75 4.56 5.20 1x1fA16 TYR 37 HB2 -0.08 0.08 0.05 -0.04 3.06 3.07 1x1fA16 TYR 37 HB3 0.11 -0.08 -0.17 -0.04 2.98 2.80 1x1fA16 TYR 37 HD2 0.03 0.02 -0.28 -0.04 7.15 6.88 1x1fA16 TYR 37 HE2 0.16 -0.02 -0.06 -0.04 6.85 6.89 1x1fA16 TRP 38 H 0.72 0.47 0.10 -0.55 7.97 8.71 1x1fA16 TRP 38 HA 0.20 -0.04 0.42 -0.75 4.62 4.44 1x1fA16 TRP 38 HB2 0.28 -0.04 0.04 -0.04 3.23 3.47 1x1fA16 TRP 38 HB3 0.30 0.08 0.08 -0.04 3.23 3.64 1x1fA16 TRP 38 HD1 0.02 0.04 -0.14 -0.04 7.22 7.10 1x1fA16 TRP 38 HE1 -0.10 0.04 -0.12 -0.04 10.20 9.98 1x1fA16 TRP 38 HE3 -1.49 -0.04 -0.05 -0.04 7.59 5.97 1x1fA16 TRP 38 HZ2 -0.10 0.03 -0.09 -0.04 7.44 7.24 1x1fA16 TRP 38 HZ3 -0.51 -0.07 -0.02 -0.04 7.13 6.49 1x1fA16 TRP 38 HH2 -0.14 0.05 -0.13 -0.04 7.19 6.93 1x1fA16 THR 39 H 0.03 0.23 0.45 -0.55 8.28 8.44 1x1fA16 THR 39 HA 0.29 0.22 0.80 -0.75 4.39 4.96 1x1fA16 THR 39 HB -0.19 0.03 0.27 -0.04 4.32 4.38 1x1fA16 THR 39 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.06 1x1fA16 GLU 40 H 0.28 0.82 0.40 -0.55 8.60 9.56 1x1fA16 GLU 40 HA -0.04 0.12 1.09 -0.75 4.29 4.71 1x1fA16 GLU 40 HB2 0.30 0.04 0.03 -0.04 2.09 2.41 1x1fA16 GLU 40 HB3 0.06 0.01 -0.08 -0.04 1.99 1.94 1x1fA16 GLU 40 HG2 -0.23 -0.03 0.02 -0.04 2.34 2.06 1x1fA16 GLU 40 HG3 -0.64 0.03 -0.33 -0.04 2.34 1.37 1x1fA16 LEU 41 H -0.01 0.76 0.36 -0.55 8.37 8.94 1x1fA16 LEU 41 HA 0.28 0.10 0.75 -0.75 4.35 4.72 1x1fA16 LEU 41 HB2 -0.10 -0.02 0.02 -0.04 1.64 1.50 1x1fA16 LEU 41 HB3 -0.15 -0.14 0.12 -0.04 1.64 1.44 1x1fA16 LEU 41 HG 0.46 -0.03 -0.15 -0.04 1.64 1.87 1x1fA16 LEU 41 HD13 0.09 0.00 -0.23 -0.04 0.93 0.74 1x1fA16 LEU 41 HD23 0.25 0.03 -0.37 -0.04 0.89 0.76 1x1fA16 ARG 42 H 0.18 0.34 0.09 -0.55 8.46 8.52 1x1fA16 ARG 42 HA -0.34 0.38 0.73 -0.75 4.34 4.36 1x1fA16 ARG 42 HB2 0.24 -0.00 -0.01 -0.04 1.90 2.08 1x1fA16 ARG 42 HB3 -0.11 -0.04 -0.50 -0.04 1.80 1.11 1x1fA16 ARG 42 HG2 -0.11 0.02 -0.39 -0.04 1.67 1.15 1x1fA16 ARG 42 HG3 0.11 -0.12 -0.92 -0.04 1.67 0.71 1x1fA16 ARG 42 HD2 -0.12 -0.00 -0.14 -0.04 3.22 2.91 1x1fA16 ARG 42 HD3 -0.50 -0.03 -0.09 -0.04 3.22 2.55 1x1fA16 GLY 43 H -0.61 0.55 0.14 -0.55 8.43 7.96 1x1fA16 GLY 43 HA2 0.25 0.09 0.44 -0.51 4.01 4.28 1x1fA16 GLY 43 HA3 0.08 -0.03 0.46 -0.51 4.01 4.01 1x1fA16 THR 44 H 0.09 0.08 0.41 -0.55 8.28 8.31 1x1fA16 THR 44 HA 0.11 0.17 0.61 -0.75 4.39 4.53 1x1fA16 THR 44 HB 0.04 -0.03 0.23 -0.04 4.32 4.52 1x1fA16 THR 44 HG23 0.08 0.05 -0.15 -0.04 1.22 1.16 1x1fA16 THR 45 H 0.06 0.73 0.32 -0.55 8.28 8.84 1x1fA16 THR 45 HA -0.16 0.09 1.14 -0.75 4.39 4.70 1x1fA16 THR 45 HB -0.07 -0.02 0.18 -0.04 4.32 4.37 1x1fA16 THR 45 HG23 -1.00 0.05 -0.07 -0.04 1.22 0.16 1x1fA16 LEU 46 H -0.20 0.18 0.02 -0.55 8.37 7.83 1x1fA16 LEU 46 HA 0.01 0.11 0.60 -0.75 4.35 4.32 1x1fA16 LEU 46 HB2 -0.11 -0.08 -0.01 -0.04 1.64 1.40 1x1fA16 LEU 46 HB3 0.05 0.01 -0.11 -0.04 1.64 1.55 1x1fA16 LEU 46 HG 0.12 0.01 -0.18 -0.04 1.64 1.54 1x1fA16 LEU 46 HD13 0.15 -0.00 -0.17 -0.04 0.93 0.86 1x1fA16 LEU 46 HD23 0.34 -0.00 -0.16 -0.04 0.89 1.03 1x1fA16 PHE 47 H 0.13 0.60 0.43 -0.55 8.34 8.94 1x1fA16 PHE 47 HA -0.49 0.11 1.06 -0.75 4.62 4.54 1x1fA16 PHE 47 HB2 0.14 0.09 0.25 -0.04 3.15 3.60 1x1fA16 PHE 47 HB3 0.00 0.02 0.02 -0.04 3.06 3.06 1x1fA16 PHE 47 HD2 -0.04 0.06 0.06 -0.04 7.28 7.31 1x1fA16 PHE 47 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 1x1fA16 PHE 47 HZ -0.06 -0.03 -0.03 -0.04 7.32 7.16 1x1fA16 PHE 48 H -0.44 0.64 0.45 -0.55 8.34 8.44 1x1fA16 PHE 48 HA -0.01 0.17 0.91 -0.75 4.62 4.94 1x1fA16 PHE 48 HB2 -0.24 0.04 -0.04 -0.04 3.15 2.87 1x1fA16 PHE 48 HB3 -0.17 -0.04 -0.12 -0.04 3.06 2.69 1x1fA16 PHE 48 HD2 -0.12 0.05 -0.41 -0.04 7.28 6.76 1x1fA16 PHE 48 HE2 -0.11 0.00 -0.27 -0.04 7.38 6.96 1x1fA16 PHE 48 HZ -0.09 -0.02 -0.19 -0.04 7.32 6.98 1x1fA16 TYR 49 H 0.48 0.35 -0.01 -0.55 8.29 8.56 1x1fA16 TYR 49 HA 0.24 -0.12 0.87 -0.75 4.56 4.80 1x1fA16 TYR 49 HB2 0.46 0.09 0.06 -0.04 3.06 3.63 1x1fA16 TYR 49 HB3 0.28 -0.00 0.06 -0.04 2.98 3.29 1x1fA16 TYR 49 HD2 0.24 0.11 -0.10 -0.04 7.15 7.36 1x1fA16 TYR 49 HE2 0.15 0.16 -0.02 -0.04 6.85 7.09 1x1fA16 THR 50 H 0.32 0.12 0.15 -0.55 8.28 8.33 1x1fA16 THR 50 HA 0.42 0.11 0.43 -0.75 4.39 4.59 1x1fA16 THR 50 HB 0.16 0.05 0.03 -0.04 4.32 4.53 1x1fA16 THR 50 HG23 0.22 0.01 0.06 -0.04 1.22 1.47 1x1fA16 ASP 51 H 0.32 0.18 -0.24 -0.55 8.40 8.11 1x1fA16 ASP 51 HA 0.33 0.13 0.32 -0.75 4.63 4.66 1x1fA16 ASP 51 HB2 0.12 0.08 -0.44 -0.04 2.71 2.43 1x1fA16 ASP 51 HB3 0.06 -0.19 0.05 -0.04 2.70 2.58 1x1fA16 LYS 52 H -0.11 0.17 0.14 -0.55 8.42 8.07 1x1fA16 LYS 52 HA -0.18 0.17 0.45 -0.75 4.32 4.01 1x1fA16 LYS 52 HB2 -0.35 -0.02 0.13 -0.04 1.87 1.59 1x1fA16 LYS 52 HB3 -0.14 -0.01 0.08 -0.04 1.79 1.68 1x1fA16 LYS 52 HG2 -0.17 0.07 0.06 -0.04 1.46 1.38 1x1fA16 LYS 52 HG3 -0.26 -0.00 0.01 -0.04 1.46 1.17 1x1fA16 LYS 52 HD2 -0.11 -0.02 -0.04 -0.04 1.69 1.48 1x1fA16 LYS 52 HD3 -0.08 0.02 -0.23 -0.04 1.68 1.35 1x1fA16 LYS 52 HE2 -0.07 0.04 -0.03 -0.04 2.99 2.89 1x1fA16 LYS 52 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1x1fA16 LYS 53 H -0.01 0.02 -0.09 -0.55 8.42 7.78 1x1fA16 LYS 53 HA 0.00 0.11 0.26 -0.75 4.32 3.93 1x1fA16 LYS 53 HB2 0.03 -0.08 -0.02 -0.04 1.87 1.76 1x1fA16 LYS 53 HB3 0.03 0.03 -0.05 -0.04 1.79 1.76 1x1fA16 LYS 53 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1x1fA16 LYS 53 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1x1fA16 LYS 53 HD2 0.00 0.06 0.03 -0.04 1.69 1.74 1x1fA16 LYS 53 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.64 1x1fA16 LYS 53 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1x1fA16 LYS 53 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1x1fA16 SER 54 H 0.09 -0.00 -1.12 -0.55 8.46 6.88 1x1fA16 SER 54 HA 0.15 -0.17 0.21 -0.75 4.49 3.93 1x1fA16 SER 54 HB2 0.39 -0.09 -0.13 -0.04 3.95 4.08 1x1fA16 SER 54 HB3 0.30 -0.34 0.08 -0.04 3.93 3.93 1x1fA16 ILE 55 H 0.12 -0.07 0.15 -0.55 8.25 7.90 1x1fA16 ILE 55 HA 0.06 0.21 0.69 -0.75 4.18 4.39 1x1fA16 ILE 55 HB 0.08 -0.13 0.16 -0.04 1.89 1.97 1x1fA16 ILE 55 HG12 0.04 -0.01 0.05 -0.04 1.49 1.53 1x1fA16 ILE 55 HG13 0.05 0.35 0.06 -0.04 1.21 1.64 1x1fA16 ILE 55 HG23 0.04 0.00 0.01 -0.04 0.93 0.94 1x1fA16 ILE 55 HD13 0.06 -0.04 0.05 -0.04 0.88 0.90 1x1fA16 ILE 56 H 0.17 -0.07 0.05 -0.55 8.25 7.85 1x1fA16 ILE 56 HA 0.15 0.25 0.92 -0.75 4.18 4.75 1x1fA16 ILE 56 HB 0.23 -0.09 0.22 -0.04 1.89 2.20 1x1fA16 ILE 56 HG12 0.08 0.08 -0.08 -0.04 1.49 1.53 1x1fA16 ILE 56 HG13 0.10 -0.11 -0.13 -0.04 1.21 1.02 1x1fA16 ILE 56 HG23 0.17 0.02 -0.05 -0.04 0.93 1.03 1x1fA16 ILE 56 HD13 0.09 0.01 0.01 -0.04 0.88 0.95 1x1fA16 TYR 57 H 0.35 0.21 0.16 -0.55 8.29 8.46 1x1fA16 TYR 57 HA 0.29 0.02 0.46 -0.75 4.56 4.57 1x1fA16 TYR 57 HB2 -0.19 0.11 0.15 -0.04 3.06 3.09 1x1fA16 TYR 57 HB3 0.18 0.14 -0.60 -0.04 2.98 2.66 1x1fA16 TYR 57 HD2 -0.02 0.01 -0.14 -0.04 7.15 6.96 1x1fA16 TYR 57 HE2 -0.03 -0.03 -0.11 -0.04 6.85 6.64 1x1fA16 VAL 58 H -0.10 0.33 0.33 -0.55 8.24 8.24 1x1fA16 VAL 58 HA -0.22 0.14 0.72 -0.75 4.13 4.01 1x1fA16 VAL 58 HB 0.07 -0.20 0.11 -0.04 2.12 2.06 1x1fA16 VAL 58 HG13 -0.09 0.00 -0.22 -0.04 0.97 0.62 1x1fA16 VAL 58 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 1x1fA16 ASP 59 H -0.42 0.37 0.18 -0.55 8.40 7.98 1x1fA16 ASP 59 HA -0.58 0.10 0.29 -0.75 4.63 3.68 1x1fA16 ASP 59 HB2 -0.16 0.01 -0.50 -0.04 2.71 2.01 1x1fA16 ASP 59 HB3 0.06 -0.03 -0.15 -0.04 2.70 2.54 1x1fA16 LYS 60 H 0.01 0.31 0.23 -0.55 8.42 8.41 1x1fA16 LYS 60 HA -0.92 0.08 0.81 -0.75 4.32 3.54 1x1fA16 LYS 60 HB2 -0.78 0.18 0.16 -0.04 1.87 1.38 1x1fA16 LYS 60 HB3 -0.07 -0.05 -0.17 -0.04 1.79 1.46 1x1fA16 LYS 60 HG2 0.01 -0.08 -0.06 -0.04 1.46 1.29 1x1fA16 LYS 60 HG3 -0.24 0.04 -0.34 -0.04 1.46 0.88 1x1fA16 LYS 60 HD2 -0.62 0.05 -0.10 -0.04 1.69 0.98 1x1fA16 LYS 60 HD3 -0.22 -0.02 -0.09 -0.04 1.68 1.31 1x1fA16 LYS 60 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.74 1x1fA16 LYS 60 HE3 -0.15 0.01 -0.09 -0.04 2.99 2.72 1x1fA16 LEU 61 H -0.66 0.90 0.39 -0.55 8.37 8.45 1x1fA16 LEU 61 HA -0.11 0.19 0.83 -0.75 4.35 4.50 1x1fA16 LEU 61 HB2 -0.00 -0.03 -0.05 -0.04 1.64 1.52 1x1fA16 LEU 61 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 1x1fA16 LEU 61 HG 0.18 0.08 -0.29 -0.04 1.64 1.57 1x1fA16 LEU 61 HD13 0.24 -0.02 -0.10 -0.04 0.93 1.01 1x1fA16 LEU 61 HD23 0.03 0.01 0.08 -0.04 0.89 0.98 1x1fA16 ASP 62 H -0.05 0.27 0.20 -0.55 8.40 8.28 1x1fA16 ASP 62 HA -0.10 0.20 1.13 -0.75 4.63 5.11 1x1fA16 ASP 62 HB2 -0.07 0.02 -0.06 -0.04 2.71 2.55 1x1fA16 ASP 62 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1x1fA16 ILE 63 H -0.01 0.46 0.26 -0.55 8.25 8.42 1x1fA16 ILE 63 HA 0.02 0.17 0.84 -0.75 4.18 4.45 1x1fA16 ILE 63 HB 0.04 0.05 0.10 -0.04 1.89 2.04 1x1fA16 ILE 63 HG12 0.05 -0.15 -0.15 -0.04 1.49 1.20 1x1fA16 ILE 63 HG13 0.05 0.25 -0.14 -0.04 1.21 1.33 1x1fA16 ILE 63 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 1x1fA16 ILE 63 HD13 0.12 0.00 -0.15 -0.04 0.88 0.81 1x1fA16 VAL 64 H -0.00 0.02 0.16 -0.55 8.24 7.86 1x1fA16 VAL 64 HA 0.02 0.32 0.62 -0.75 4.13 4.34 1x1fA16 VAL 64 HB 0.01 0.05 0.22 -0.04 2.12 2.35 1x1fA16 VAL 64 HG13 -0.00 -0.06 -0.00 -0.04 0.97 0.86 1x1fA16 VAL 64 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1x1fA16 ASP 65 H 0.00 -0.04 -0.16 -0.55 8.40 7.66 1x1fA16 ASP 65 HA 0.00 0.28 0.60 -0.75 4.63 4.76 1x1fA16 ASP 65 HB2 -0.00 -0.10 0.04 -0.04 2.71 2.61 1x1fA16 ASP 65 HB3 0.00 -0.05 0.09 -0.04 2.70 2.70 1x1fA16 LEU 66 H 0.01 0.25 -1.03 -0.55 8.37 7.05 1x1fA16 LEU 66 HA 0.01 -0.03 0.42 -0.75 4.35 4.00 1x1fA16 LEU 66 HB2 0.02 -0.06 0.14 -0.04 1.64 1.70 1x1fA16 LEU 66 HB3 0.01 0.12 0.05 -0.04 1.64 1.79 1x1fA16 LEU 66 HG 0.01 -0.07 0.01 -0.04 1.64 1.55 1x1fA16 LEU 66 HD13 0.02 -0.06 -0.01 -0.04 0.93 0.85 1x1fA16 LEU 66 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.58 1x1fA16 THR 67 H 0.01 0.86 0.47 -0.55 8.28 9.07 1x1fA16 THR 67 HA 0.00 0.15 0.60 -0.75 4.39 4.39 1x1fA16 THR 67 HB 0.01 -0.06 -0.18 -0.04 4.32 4.05 1x1fA16 THR 67 HG23 0.01 -0.02 -0.17 -0.04 1.22 0.99 1x1fA16 CYS 68 H 0.01 0.29 0.19 -0.55 8.50 8.44 1x1fA16 CYS 68 HA -0.00 0.12 0.23 -0.75 4.58 4.16 1x1fA16 CYS 68 HB2 0.01 -0.04 -0.43 -0.04 2.97 2.46 1x1fA16 CYS 68 HB3 0.00 -0.08 0.03 -0.04 2.97 2.88 1x1fA16 LEU 69 H -0.01 0.29 0.16 -0.55 8.37 8.27 1x1fA16 LEU 69 HA 0.02 0.24 1.01 -0.75 4.35 4.86 1x1fA16 LEU 69 HB2 -0.06 0.02 -0.14 -0.04 1.64 1.42 1x1fA16 LEU 69 HB3 -0.07 -0.01 0.06 -0.04 1.64 1.59 1x1fA16 LEU 69 HG 0.02 0.07 0.04 -0.04 1.64 1.73 1x1fA16 LEU 69 HD13 -0.41 -0.03 -0.18 -0.04 0.93 0.28 1x1fA16 LEU 69 HD23 -0.22 -0.00 -0.12 -0.04 0.89 0.51 1x1fA16 THR 70 H 0.07 0.27 0.25 -0.55 8.28 8.31 1x1fA16 THR 70 HA 0.04 0.25 0.93 -0.75 4.39 4.86 1x1fA16 THR 70 HB 0.03 0.05 -0.07 -0.04 4.32 4.29 1x1fA16 THR 70 HG23 0.05 0.01 -0.08 -0.04 1.22 1.17 1x1fA16 GLU 71 H 0.05 0.22 0.15 -0.55 8.60 8.48 1x1fA16 GLU 71 HA 0.12 0.29 1.25 -0.75 4.29 5.19 1x1fA16 GLU 71 HB2 0.05 -0.05 0.13 -0.04 2.09 2.18 1x1fA16 GLU 71 HB3 0.05 -0.00 0.05 -0.04 1.99 2.04 1x1fA16 GLU 71 HG2 0.14 0.19 0.09 -0.04 2.34 2.72 1x1fA16 GLU 71 HG3 0.09 -0.02 -0.20 -0.04 2.34 2.17 1x1fA16 GLN 72 H 0.05 0.28 -0.01 -0.55 8.47 8.24 1x1fA16 GLN 72 HA 0.02 0.16 1.05 -0.75 4.36 4.84 1x1fA16 GLN 72 HB2 0.04 -0.12 -0.07 -0.04 2.15 1.96 1x1fA16 GLN 72 HB3 0.02 0.12 -0.08 -0.04 2.02 2.04 1x1fA16 GLN 72 HG2 0.02 0.05 -0.01 -0.04 2.40 2.42 1x1fA16 GLN 72 HG3 0.02 0.07 0.03 -0.04 2.39 2.47 1x1fA16 GLN 72 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 1x1fA16 GLN 72 HE22 0.02 0.03 -0.08 -0.04 7.69 7.63 1x1fA16 ASN 73 H 0.01 0.10 0.11 -0.55 8.53 8.20 1x1fA16 ASN 73 HA -0.01 0.13 0.51 -0.75 4.76 4.64 1x1fA16 ASN 73 HB2 0.01 -0.00 0.05 -0.04 2.88 2.89 1x1fA16 ASN 73 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 1x1fA16 ASN 73 HD21 0.00 0.00 -0.02 -0.04 7.03 6.98 1x1fA16 ASN 73 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 1x1fA16 SER 74 H -0.00 0.23 -0.01 -0.55 8.46 8.12 1x1fA16 SER 74 HA 0.02 0.05 0.36 -0.75 4.49 4.17 1x1fA16 SER 74 HB2 0.05 0.02 -0.40 -0.04 3.95 3.58 1x1fA16 SER 74 HB3 0.10 -0.04 -0.00 -0.04 3.93 3.94 1x1fA16 THR 75 H -0.02 0.13 0.12 -0.55 8.28 7.95 1x1fA16 THR 75 HA 0.00 0.09 0.68 -0.75 4.39 4.41 1x1fA16 THR 75 HB -0.10 0.02 0.10 -0.04 4.32 4.31 1x1fA16 THR 75 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1x1fA16 GLU 76 H -0.01 0.04 0.16 -0.55 8.60 8.24 1x1fA16 GLU 76 HA -0.01 0.08 0.36 -0.75 4.29 3.97 1x1fA16 GLU 76 HB2 -0.00 0.01 0.15 -0.04 2.09 2.20 1x1fA16 GLU 76 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1x1fA16 GLU 76 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.32 1x1fA16 GLU 76 HG3 -0.00 0.05 0.07 -0.04 2.34 2.41 1x1fA16 LYS 77 H -0.01 0.04 0.07 -0.55 8.42 7.98 1x1fA16 LYS 77 HA -0.01 -0.05 0.39 -0.75 4.32 3.90 1x1fA16 LYS 77 HB2 -0.01 -0.07 -0.29 -0.04 1.87 1.46 1x1fA16 LYS 77 HB3 -0.02 0.16 0.03 -0.04 1.79 1.93 1x1fA16 LYS 77 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.33 1x1fA16 LYS 77 HG3 -0.00 -0.07 0.06 -0.04 1.46 1.41 1x1fA16 LYS 77 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1x1fA16 LYS 77 HD3 -0.00 -0.00 -0.05 -0.04 1.68 1.58 1x1fA16 LYS 77 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1x1fA16 LYS 77 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1x1fA16 ASN 78 H -0.00 0.08 0.10 -0.55 8.53 8.15 1x1fA16 ASN 78 HA -0.01 0.11 0.44 -0.75 4.76 4.55 1x1fA16 ASN 78 HB2 0.00 0.04 0.01 -0.04 2.88 2.89 1x1fA16 ASN 78 HB3 0.00 0.00 0.10 -0.04 2.79 2.86 1x1fA16 ASN 78 HD21 0.01 0.02 -0.05 -0.04 7.03 6.97 1x1fA16 ASN 78 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 1x1fA16 CYS 79 H -0.02 0.33 0.26 -0.55 8.50 8.52 1x1fA16 CYS 79 HA -0.00 0.06 0.67 -0.75 4.58 4.55 1x1fA16 CYS 79 HB2 -0.06 0.19 -0.12 -0.04 2.97 2.95 1x1fA16 CYS 79 HB3 -0.07 0.05 0.01 -0.04 2.97 2.92 1x1fA16 ALA 80 H -0.01 0.08 0.06 -0.55 8.40 7.99 1x1fA16 ALA 80 HA 0.04 0.11 0.54 -0.75 4.34 4.27 1x1fA16 ALA 80 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 1x1fA16 LYS 81 H -0.02 0.25 0.20 -0.55 8.42 8.30 1x1fA16 LYS 81 HA -0.39 0.18 1.02 -0.75 4.32 4.37 1x1fA16 LYS 81 HB2 -0.06 -0.06 0.08 -0.04 1.87 1.80 1x1fA16 LYS 81 HB3 -0.10 0.29 0.14 -0.04 1.79 2.08 1x1fA16 LYS 81 HG2 -0.23 0.00 0.04 -0.04 1.46 1.22 1x1fA16 LYS 81 HG3 -0.14 -0.10 -0.70 -0.04 1.46 0.48 1x1fA16 LYS 81 HD2 -0.06 -0.05 0.06 -0.04 1.69 1.60 1x1fA16 LYS 81 HD3 -0.13 -0.13 0.02 -0.04 1.68 1.40 1x1fA16 LYS 81 HE2 -0.07 0.24 0.03 -0.04 2.99 3.15 1x1fA16 LYS 81 HE3 -0.09 -0.09 -0.10 -0.04 2.99 2.66 1x1fA16 PHE 82 H -0.72 0.41 0.26 -0.55 8.34 7.74 1x1fA16 PHE 82 HA 0.01 0.01 0.92 -0.75 4.62 4.81 1x1fA16 PHE 82 HB2 0.02 0.07 0.09 -0.04 3.15 3.30 1x1fA16 PHE 82 HB3 0.02 0.03 -0.03 -0.04 3.06 3.04 1x1fA16 PHE 82 HD2 0.03 -0.00 -0.33 -0.04 7.28 6.93 1x1fA16 PHE 82 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 1x1fA16 PHE 82 HZ 0.09 -0.05 -0.12 -0.04 7.32 7.20 1x1fA16 THR 83 H 0.18 0.19 0.13 -0.55 8.28 8.23 1x1fA16 THR 83 HA 0.14 0.15 1.15 -0.75 4.39 5.07 1x1fA16 THR 83 HB 0.07 -0.07 0.00 -0.04 4.32 4.28 1x1fA16 THR 83 HG23 0.04 0.01 -0.31 -0.04 1.22 0.92 1x1fA16 LEU 84 H 0.10 0.72 0.32 -0.55 8.37 8.97 1x1fA16 LEU 84 HA 0.06 0.17 0.82 -0.75 4.35 4.64 1x1fA16 LEU 84 HB2 0.07 -0.09 0.18 -0.04 1.64 1.76 1x1fA16 LEU 84 HB3 0.05 0.07 0.01 -0.04 1.64 1.73 1x1fA16 LEU 84 HG 0.10 -0.03 -0.10 -0.04 1.64 1.57 1x1fA16 LEU 84 HD13 0.02 0.03 -0.11 -0.04 0.93 0.83 1x1fA16 LEU 84 HD23 0.25 -0.01 -0.23 -0.04 0.89 0.86 1x1fA16 VAL 85 H 0.03 0.61 0.38 -0.55 8.24 8.70 1x1fA16 VAL 85 HA 0.02 0.04 0.73 -0.75 4.13 4.17 1x1fA16 VAL 85 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1x1fA16 VAL 85 HG13 0.01 0.03 -0.15 -0.04 0.97 0.83 1x1fA16 VAL 85 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 1x1fA16 LEU 86 H 0.02 0.21 0.10 -0.55 8.37 8.14 1x1fA16 LEU 86 HA 0.01 0.26 0.94 -0.75 4.35 4.81 1x1fA16 LEU 86 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1x1fA16 LEU 86 HB3 0.01 0.02 0.10 -0.04 1.64 1.72 1x1fA16 LEU 86 HG 0.02 -0.11 -0.45 -0.04 1.64 1.07 1x1fA16 LEU 86 HD13 0.02 -0.01 0.11 -0.04 0.93 1.01 1x1fA16 LEU 86 HD23 0.02 0.07 -0.03 -0.04 0.89 0.91 1x1fA16 PRO 87 HA 0.00 0.12 0.45 -0.51 4.44 4.51 1x1fA16 PRO 87 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1x1fA16 PRO 87 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1x1fA16 PRO 87 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 1x1fA16 PRO 87 HG3 0.00 0.20 0.09 -0.04 2.03 2.28 1x1fA16 PRO 87 HD2 0.00 -0.02 0.12 -0.04 3.68 3.74 1x1fA16 PRO 87 HD3 0.01 0.45 0.16 -0.04 3.65 4.23 1x1fA16 LYS 88 H 0.01 -0.10 -0.60 -0.55 8.42 7.17 1x1fA16 LYS 88 HA 0.00 0.24 0.94 -0.75 4.32 4.75 1x1fA16 LYS 88 HB2 0.00 -0.06 0.08 -0.04 1.87 1.86 1x1fA16 LYS 88 HB3 0.00 0.01 -0.01 -0.04 1.79 1.75 1x1fA16 LYS 88 HG2 0.00 0.12 -0.24 -0.04 1.46 1.29 1x1fA16 LYS 88 HG3 -0.00 -0.02 -0.08 -0.04 1.46 1.32 1x1fA16 LYS 88 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1x1fA16 LYS 88 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.63 1x1fA16 LYS 88 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 1x1fA16 LYS 88 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1x1fA16 GLU 89 H 0.01 0.13 0.09 -0.55 8.60 8.28 1x1fA16 GLU 89 HA 0.01 0.16 0.61 -0.75 4.29 4.32 1x1fA16 GLU 89 HB2 0.00 0.12 0.04 -0.04 2.09 2.22 1x1fA16 GLU 89 HB3 0.01 -0.07 -0.12 -0.04 1.99 1.77 1x1fA16 GLU 89 HG2 0.01 -0.05 -0.53 -0.04 2.34 1.74 1x1fA16 GLU 89 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1x1fA16 GLU 90 H 0.01 0.16 0.17 -0.55 8.60 8.39 1x1fA16 GLU 90 HA 0.02 0.25 0.95 -0.75 4.29 4.76 1x1fA16 GLU 90 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 1x1fA16 GLU 90 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 1x1fA16 GLU 90 HG2 0.02 -0.01 -0.00 -0.04 2.34 2.31 1x1fA16 GLU 90 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 1x1fA16 VAL 91 H 0.03 0.61 0.38 -0.55 8.24 8.72 1x1fA16 VAL 91 HA 0.01 0.14 0.95 -0.75 4.13 4.48 1x1fA16 VAL 91 HB 0.04 0.01 0.09 -0.04 2.12 2.22 1x1fA16 VAL 91 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1x1fA16 VAL 91 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1x1fA16 GLN 92 H -0.03 0.14 0.05 -0.55 8.47 8.08 1x1fA16 GLN 92 HA 0.03 0.17 1.04 -0.75 4.36 4.85 1x1fA16 GLN 92 HB2 -0.08 0.02 0.03 -0.04 2.15 2.08 1x1fA16 GLN 92 HB3 0.03 0.07 -0.03 -0.04 2.02 2.05 1x1fA16 GLN 92 HG2 0.01 0.02 -0.12 -0.04 2.40 2.27 1x1fA16 GLN 92 HG3 -0.01 -0.07 -0.26 -0.04 2.39 2.01 1x1fA16 GLN 92 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.84 1x1fA16 GLN 92 HE22 -0.07 -0.03 -0.03 -0.04 7.69 7.52 1x1fA16 LEU 93 H -0.03 0.58 0.39 -0.55 8.37 8.76 1x1fA16 LEU 93 HA -0.11 0.27 1.04 -0.75 4.35 4.81 1x1fA16 LEU 93 HB2 0.19 0.01 -0.02 -0.04 1.64 1.78 1x1fA16 LEU 93 HB3 -0.12 -0.03 -0.05 -0.04 1.64 1.40 1x1fA16 LEU 93 HG -0.17 0.08 0.05 -0.04 1.64 1.56 1x1fA16 LEU 93 HD13 0.01 0.03 -0.27 -0.04 0.93 0.67 1x1fA16 LEU 93 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.75 1x1fA16 LYS 94 H -0.27 0.49 0.35 -0.55 8.42 8.43 1x1fA16 LYS 94 HA -0.46 0.23 0.88 -0.75 4.32 4.21 1x1fA16 LYS 94 HB2 -0.71 0.03 -0.22 -0.04 1.87 0.93 1x1fA16 LYS 94 HB3 -0.87 -0.06 -0.05 -0.04 1.79 0.77 1x1fA16 LYS 94 HG2 -0.39 0.02 0.11 -0.04 1.46 1.17 1x1fA16 LYS 94 HG3 -0.48 0.03 0.06 -0.04 1.46 1.03 1x1fA16 LYS 94 HD2 -0.70 -0.03 -0.06 -0.04 1.69 0.87 1x1fA16 LYS 94 HD3 -1.08 -0.07 -0.13 -0.04 1.68 0.36 1x1fA16 LYS 94 HE2 -0.28 -0.06 -0.19 -0.04 2.99 2.41 1x1fA16 LYS 94 HE3 -0.26 0.19 -0.23 -0.04 2.99 2.65 1x1fA16 THR 95 H -0.26 0.41 0.28 -0.55 8.28 8.17 1x1fA16 THR 95 HA -0.10 0.18 0.96 -0.75 4.39 4.68 1x1fA16 THR 95 HB 0.08 -0.08 0.01 -0.04 4.32 4.29 1x1fA16 THR 95 HG23 0.03 0.02 -0.26 -0.04 1.22 0.96 1x1fA16 GLU 96 H 0.04 0.20 0.09 -0.55 8.60 8.38 1x1fA16 GLU 96 HA -0.02 0.25 0.83 -0.75 4.29 4.60 1x1fA16 GLU 96 HB2 0.09 0.02 0.14 -0.04 2.09 2.30 1x1fA16 GLU 96 HB3 0.06 0.01 0.24 -0.04 1.99 2.26 1x1fA16 GLU 96 HG2 -0.01 0.01 -0.18 -0.04 2.34 2.12 1x1fA16 GLU 96 HG3 0.15 0.02 -0.04 -0.04 2.34 2.43 1x1fA16 ASN 97 H 0.03 0.31 -0.45 -0.55 8.53 7.87 1x1fA16 ASN 97 HA 0.04 0.16 0.35 -0.75 4.76 4.56 1x1fA16 ASN 97 HB2 0.10 0.15 -0.43 -0.04 2.88 2.66 1x1fA16 ASN 97 HB3 0.11 -0.35 -0.06 -0.04 2.79 2.45 1x1fA16 ASN 97 HD21 0.08 0.19 0.19 -0.04 7.03 7.46 1x1fA16 ASN 97 HD22 0.06 0.00 0.11 -0.04 7.74 7.88 1x1fA16 THR 98 H 0.05 0.26 0.18 -0.55 8.28 8.22 1x1fA16 THR 98 HA 0.06 0.11 0.64 -0.75 4.39 4.45 1x1fA16 THR 98 HB 0.04 0.03 0.10 -0.04 4.32 4.45 1x1fA16 THR 98 HG23 0.04 0.02 -0.01 -0.04 1.22 1.23 1x1fA16 GLU 99 H 0.08 0.08 -0.04 -0.55 8.60 8.17 1x1fA16 GLU 99 HA 0.05 0.15 0.42 -0.75 4.29 4.16 1x1fA16 GLU 99 HB2 0.05 0.09 0.10 -0.04 2.09 2.29 1x1fA16 GLU 99 HB3 0.09 -0.05 0.14 -0.04 1.99 2.14 1x1fA16 GLU 99 HG2 0.11 0.02 -0.14 -0.04 2.34 2.28 1x1fA16 GLU 99 HG3 0.03 -0.04 -0.14 -0.04 2.34 2.16 1x1fA16 SER 100 H 0.18 0.13 -0.11 -0.55 8.46 8.12 1x1fA16 SER 100 HA 0.32 0.09 0.32 -0.75 4.49 4.46 1x1fA16 SER 100 HB2 0.30 -0.00 -0.06 -0.04 3.95 4.15 1x1fA16 SER 100 HB3 0.61 0.07 -0.04 -0.04 3.93 4.52 1x1fA16 GLY 101 H 0.19 0.10 -0.72 -0.55 8.43 7.46 1x1fA16 GLY 101 HA2 0.32 0.05 0.30 -0.51 4.01 4.17 1x1fA16 GLY 101 HA3 0.19 0.08 0.28 -0.51 4.01 4.04 1x1fA16 GLU 102 H 0.13 0.53 -0.11 -0.55 8.60 8.60 1x1fA16 GLU 102 HA 0.09 0.07 0.39 -0.75 4.29 4.08 1x1fA16 GLU 102 HB2 0.03 0.17 0.18 -0.04 2.09 2.43 1x1fA16 GLU 102 HB3 -0.02 -0.14 0.01 -0.04 1.99 1.80 1x1fA16 GLU 102 HG2 0.01 -0.14 0.06 -0.04 2.34 2.23 1x1fA16 GLU 102 HG3 0.06 0.02 0.01 -0.04 2.34 2.38 1x1fA16 GLU 103 H 0.08 0.46 -0.25 -0.55 8.60 8.34 1x1fA16 GLU 103 HA -0.27 -0.01 0.33 -0.75 4.29 3.58 1x1fA16 GLU 103 HB2 0.02 0.02 0.14 -0.04 2.09 2.23 1x1fA16 GLU 103 HB3 -0.23 0.03 0.01 -0.04 1.99 1.76 1x1fA16 GLU 103 HG2 -0.30 -0.05 -0.00 -0.04 2.34 1.94 1x1fA16 GLU 103 HG3 -0.63 0.01 -0.03 -0.04 2.34 1.65 1x1fA16 TRP 104 H 0.49 0.63 -0.05 -0.55 7.97 8.50 1x1fA16 TRP 104 HA 0.40 0.00 0.27 -0.75 4.62 4.54 1x1fA16 TRP 104 HB2 0.32 0.08 0.08 -0.04 3.23 3.68 1x1fA16 TRP 104 HB3 0.26 0.00 -0.10 -0.04 3.23 3.35 1x1fA16 TRP 104 HD1 0.32 0.12 -0.07 -0.04 7.22 7.55 1x1fA16 TRP 104 HE1 -0.12 -0.03 -0.19 -0.04 10.20 9.82 1x1fA16 TRP 104 HE3 0.19 0.00 -0.14 -0.04 7.59 7.61 1x1fA16 TRP 104 HZ2 -0.47 0.07 -0.12 -0.04 7.44 6.88 1x1fA16 TRP 104 HZ3 0.08 -0.01 -0.20 -0.04 7.13 6.97 1x1fA16 TRP 104 HH2 -0.13 -0.05 -0.38 -0.04 7.19 6.59 1x1fA16 ARG 105 H 0.33 0.48 -0.12 -0.55 8.46 8.61 1x1fA16 ARG 105 HA -0.29 -0.02 0.23 -0.75 4.34 3.50 1x1fA16 ARG 105 HB2 0.10 0.21 0.10 -0.04 1.90 2.26 1x1fA16 ARG 105 HB3 -0.00 0.02 0.00 -0.04 1.80 1.78 1x1fA16 ARG 105 HG2 -0.22 -0.00 -0.03 -0.04 1.67 1.38 1x1fA16 ARG 105 HG3 -0.68 -0.02 -0.04 -0.04 1.67 0.88 1x1fA16 ARG 105 HD2 0.02 0.02 -0.10 -0.04 3.22 3.12 1x1fA16 ARG 105 HD3 0.07 -0.05 -0.10 -0.04 3.22 3.10 1x1fA16 GLY 106 H -0.00 0.55 -0.60 -0.55 8.43 7.83 1x1fA16 GLY 106 HA2 -0.09 -0.01 0.48 -0.51 4.01 3.88 1x1fA16 GLY 106 HA3 -0.16 -0.01 0.35 -0.51 4.01 3.67 1x1fA16 PHE 107 H -0.14 0.73 0.22 -0.55 8.34 8.60 1x1fA16 PHE 107 HA -0.12 -0.01 0.31 -0.75 4.62 4.04 1x1fA16 PHE 107 HB2 -0.08 0.07 0.09 -0.04 3.15 3.19 1x1fA16 PHE 107 HB3 -0.04 -0.03 -0.14 -0.04 3.06 2.82 1x1fA16 PHE 107 HD2 -0.34 -0.02 -0.15 -0.04 7.28 6.73 1x1fA16 PHE 107 HE2 -0.56 -0.04 -0.14 -0.04 7.38 6.60 1x1fA16 PHE 107 HZ -0.20 0.01 0.01 -0.04 7.32 7.11 1x1fA16 ILE 108 H 0.19 0.91 -0.41 -0.55 8.25 8.40 1x1fA16 ILE 108 HA 0.15 0.03 0.33 -0.75 4.18 3.94 1x1fA16 ILE 108 HB 0.07 0.11 -0.11 -0.04 1.89 1.92 1x1fA16 ILE 108 HG12 0.24 -0.04 -0.17 -0.04 1.49 1.48 1x1fA16 ILE 108 HG13 0.34 -0.04 -0.17 -0.04 1.21 1.30 1x1fA16 ILE 108 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 1x1fA16 ILE 108 HD13 0.54 -0.04 -0.36 -0.04 0.88 0.98 1x1fA16 LEU 109 H -0.01 0.58 0.01 -0.55 8.37 8.39 1x1fA16 LEU 109 HA -0.03 -0.03 0.29 -0.75 4.35 3.83 1x1fA16 LEU 109 HB2 -0.06 0.13 0.25 -0.04 1.64 1.92 1x1fA16 LEU 109 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.48 1x1fA16 LEU 109 HG -0.09 0.14 0.15 -0.04 1.64 1.80 1x1fA16 LEU 109 HD13 -0.07 -0.06 -0.05 -0.04 0.93 0.72 1x1fA16 LEU 109 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 1x1fA16 THR 110 H -0.01 0.34 -0.97 -0.55 8.28 7.10 1x1fA16 THR 110 HA -0.06 0.18 0.68 -0.75 4.39 4.44 1x1fA16 THR 110 HB -0.01 0.19 0.14 -0.04 4.32 4.59 1x1fA16 THR 110 HG23 -0.11 -0.06 0.01 -0.04 1.22 1.03 1x1fA16 VAL 111 H 0.03 0.45 0.16 -0.55 8.24 8.32 1x1fA16 VAL 111 HA 0.01 0.11 0.70 -0.75 4.13 4.20 1x1fA16 VAL 111 HB 0.10 0.03 0.33 -0.04 2.12 2.54 1x1fA16 VAL 111 HG13 -0.00 -0.04 0.00 -0.04 0.97 0.89 1x1fA16 VAL 111 HG23 0.12 0.01 -0.02 -0.04 0.95 1.02 1x1fA16 THR 112 H 0.00 -0.09 -0.91 -0.55 8.28 6.73 1x1fA16 THR 112 HA 0.01 0.21 0.77 -0.75 4.39 4.63 1x1fA16 THR 112 HB 0.00 -0.02 -0.08 -0.04 4.32 4.18 1x1fA16 THR 112 HG23 0.03 0.05 -0.29 -0.04 1.22 0.97 1x1fA16 GLU 113 H -0.01 0.48 0.11 -0.55 8.60 8.62 1x1fA16 GLU 113 HA -0.01 0.19 0.70 -0.75 4.29 4.42 1x1fA16 GLU 113 HB2 -0.03 0.03 0.10 -0.04 2.09 2.15 1x1fA16 GLU 113 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.94 1x1fA16 GLU 113 HG2 -0.02 0.00 -0.11 -0.04 2.34 2.18 1x1fA16 GLU 113 HG3 -0.03 0.05 0.12 -0.04 2.34 2.44 1x1fA16 LEU 114 H -0.02 0.14 -0.04 -0.55 8.37 7.91 1x1fA16 LEU 114 HA -0.01 0.12 0.34 -0.75 4.35 4.04 1x1fA16 LEU 114 HB2 -0.01 0.12 -0.55 -0.04 1.64 1.16 1x1fA16 LEU 114 HB3 -0.01 -0.06 0.23 -0.04 1.64 1.76 1x1fA16 LEU 114 HG 0.00 0.01 -0.02 -0.04 1.64 1.60 1x1fA16 LEU 114 HD13 0.00 -0.02 0.01 -0.04 0.93 0.89 1x1fA16 LEU 114 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1x1fA16 SER 115 H -0.04 0.07 -0.10 -0.55 8.46 7.84 1x1fA16 SER 115 HA -0.05 0.19 0.72 -0.75 4.49 4.60 1x1fA16 SER 115 HB2 -0.03 0.14 -0.29 -0.04 3.95 3.73 1x1fA16 SER 115 HB3 -0.05 -0.04 -0.08 -0.04 3.93 3.72 1x1fA16 VAL 116 H -0.11 0.22 0.07 -0.55 8.24 7.86 1x1fA16 VAL 116 HA -0.16 0.23 0.75 -0.75 4.13 4.19 1x1fA16 VAL 116 HB -0.45 -0.04 -0.04 -0.04 2.12 1.55 1x1fA16 VAL 116 HG13 -0.35 -0.01 -0.17 -0.04 0.97 0.41 1x1fA16 VAL 116 HG23 -0.41 -0.01 -0.49 -0.04 0.95 -0.01 1x1fA16 PRO 117 HA -0.06 0.06 0.55 -0.51 4.44 4.48 1x1fA16 PRO 117 HB2 -0.07 -0.06 -0.06 -0.04 2.28 2.06 1x1fA16 PRO 117 HB3 -0.06 0.09 0.01 -0.04 2.02 2.02 1x1fA16 PRO 117 HG2 -0.11 -0.07 0.08 -0.04 2.03 1.90 1x1fA16 PRO 117 HG3 -0.08 0.13 0.03 -0.04 2.03 2.07 1x1fA16 PRO 117 HD2 -0.15 0.06 0.10 -0.04 3.68 3.65 1x1fA16 PRO 117 HD3 -0.11 0.26 -0.02 -0.04 3.65 3.74 1x1fA16 GLN 118 H -0.05 0.21 0.23 -0.55 8.47 8.31 1x1fA16 GLN 118 HA -0.04 0.17 0.65 -0.75 4.36 4.38 1x1fA16 GLN 118 HB2 -0.02 0.02 0.13 -0.04 2.15 2.23 1x1fA16 GLN 118 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 1x1fA16 GLN 118 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1x1fA16 GLN 118 HG3 -0.02 0.01 -0.12 -0.04 2.39 2.22 1x1fA16 GLN 118 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.96 1x1fA16 GLN 118 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1x1fA16 ASN 119 H -0.03 0.02 -0.09 -0.55 8.53 7.88 1x1fA16 ASN 119 HA -0.02 0.23 0.68 -0.75 4.76 4.90 1x1fA16 ASN 119 HB2 -0.02 -0.05 0.08 -0.04 2.88 2.85 1x1fA16 ASN 119 HB3 -0.02 0.02 0.19 -0.04 2.79 2.94 1x1fA16 ASN 119 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1x1fA16 ASN 119 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 1x1fA16 VAL 120 H -0.04 0.12 -0.93 -0.55 8.24 6.84 1x1fA16 VAL 120 HA -0.03 0.11 0.47 -0.75 4.13 3.93 1x1fA16 VAL 120 HB -0.07 0.15 -0.06 -0.04 2.12 2.10 1x1fA16 VAL 120 HG13 -0.07 -0.04 -0.17 -0.04 0.97 0.64 1x1fA16 VAL 120 HG23 -0.07 -0.02 0.06 -0.04 0.95 0.89 1x1fA16 SER 121 H -0.03 -0.09 0.15 -0.55 8.46 7.94 1x1fA16 SER 121 HA -0.02 0.31 0.94 -0.75 4.49 4.97 1x1fA16 SER 121 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.89 1x1fA16 SER 121 HB3 -0.00 -0.06 -0.08 -0.04 3.93 3.74 1x1fA16 LEU 122 H -0.06 -0.13 0.09 -0.55 8.37 7.74 1x1fA16 LEU 122 HA -0.06 -0.02 0.33 -0.75 4.35 3.84 1x1fA16 LEU 122 HB2 -0.12 0.00 0.06 -0.04 1.64 1.55 1x1fA16 LEU 122 HB3 -0.13 0.06 -0.05 -0.04 1.64 1.48 1x1fA16 LEU 122 HG -0.16 -0.10 0.07 -0.04 1.64 1.40 1x1fA16 LEU 122 HD13 -0.08 -0.02 -0.01 -0.04 0.93 0.78 1x1fA16 LEU 122 HD23 -0.34 0.03 -0.11 -0.04 0.89 0.42 1x1fA16 LEU 123 H -0.06 -0.02 0.19 -0.55 8.37 7.93 1x1fA16 LEU 123 HA -0.03 0.29 0.48 -0.75 4.35 4.34 1x1fA16 LEU 123 HB2 -0.05 -0.12 0.19 -0.04 1.64 1.62 1x1fA16 LEU 123 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.76 1x1fA16 LEU 123 HG -0.02 0.03 0.08 -0.04 1.64 1.70 1x1fA16 LEU 123 HD13 -0.02 0.05 0.04 -0.04 0.93 0.97 1x1fA16 LEU 123 HD23 -0.02 -0.00 0.06 -0.04 0.89 0.89 1x1fA16 PRO 124 HA -0.03 0.18 0.47 -0.51 4.44 4.56 1x1fA16 PRO 124 HB2 -0.02 0.05 0.04 -0.04 2.28 2.31 1x1fA16 PRO 124 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 1x1fA16 PRO 124 HG2 -0.02 0.04 0.05 -0.04 2.03 2.06 1x1fA16 PRO 124 HG3 -0.02 0.10 0.08 -0.04 2.03 2.16 1x1fA16 PRO 124 HD2 -0.02 0.03 0.23 -0.04 3.68 3.87 1x1fA16 PRO 124 HD3 -0.02 0.22 0.24 -0.04 3.65 4.04 1x1fA16 GLY 125 H -0.04 -0.03 -0.35 -0.55 8.43 7.47 1x1fA16 GLY 125 HA2 -0.03 0.24 0.69 -0.51 4.01 4.40 1x1fA16 GLY 125 HA3 -0.03 0.06 0.24 -0.51 4.01 3.77 1x1fA16 GLN 126 H -0.07 -0.00 -0.16 -0.55 8.47 7.69 1x1fA16 GLN 126 HA -0.12 0.16 0.50 -0.75 4.36 4.15 1x1fA16 GLN 126 HB2 -0.15 0.01 0.10 -0.04 2.15 2.07 1x1fA16 GLN 126 HB3 -0.26 0.05 0.01 -0.04 2.02 1.78 1x1fA16 GLN 126 HG2 -0.09 0.07 -0.01 -0.04 2.40 2.33 1x1fA16 GLN 126 HG3 -0.08 -0.09 0.09 -0.04 2.39 2.27 1x1fA16 GLN 126 HE21 -0.07 0.00 0.00 -0.04 6.97 6.87 1x1fA16 GLN 126 HE22 -0.06 -0.02 0.05 -0.04 7.69 7.62 1x1fA16 VAL 127 H -0.10 0.48 -0.15 -0.55 8.24 7.92 1x1fA16 VAL 127 HA -0.19 0.01 0.25 -0.75 4.13 3.45 1x1fA16 VAL 127 HB -0.05 0.05 -0.03 -0.04 2.12 2.05 1x1fA16 VAL 127 HG13 0.00 0.02 -0.26 -0.04 0.97 0.69 1x1fA16 VAL 127 HG23 -0.09 0.03 -0.08 -0.04 0.95 0.76 1x1fA16 ILE 128 H -0.04 0.11 -0.96 -0.55 8.25 6.81 1x1fA16 ILE 128 HA 0.10 0.03 0.29 -0.75 4.18 3.85 1x1fA16 ILE 128 HB -0.01 0.31 0.07 -0.04 1.89 2.22 1x1fA16 ILE 128 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.43 1x1fA16 ILE 128 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 1x1fA16 ILE 128 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 1x1fA16 ILE 128 HD13 -0.02 0.08 0.14 -0.04 0.88 1.04 1x1fA16 LYS 129 H -0.07 0.50 -0.12 -0.55 8.42 8.18 1x1fA16 LYS 129 HA 0.07 -0.01 0.39 -0.75 4.32 4.01 1x1fA16 LYS 129 HB2 -0.31 0.04 0.13 -0.04 1.87 1.69 1x1fA16 LYS 129 HB3 0.38 0.01 0.06 -0.04 1.79 2.21 1x1fA16 LYS 129 HG2 -0.04 0.06 0.21 -0.04 1.46 1.65 1x1fA16 LYS 129 HG3 -0.01 -0.09 0.11 -0.04 1.46 1.42 1x1fA16 LYS 129 HD2 0.09 -0.03 0.08 -0.04 1.69 1.79 1x1fA16 LYS 129 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1x1fA16 LYS 129 HE2 0.28 0.05 0.08 -0.04 2.99 3.36 1x1fA16 LYS 129 HE3 0.11 0.03 0.05 -0.04 2.99 3.15 1x1fA16 LEU 130 H -0.22 0.24 -0.26 -0.55 8.37 7.58 1x1fA16 LEU 130 HA -0.05 0.00 0.32 -0.75 4.35 3.88 1x1fA16 LEU 130 HB2 -0.22 0.10 0.04 -0.04 1.64 1.52 1x1fA16 LEU 130 HB3 -0.18 0.05 0.01 -0.04 1.64 1.48 1x1fA16 LEU 130 HG -0.34 0.01 0.02 -0.04 1.64 1.29 1x1fA16 LEU 130 HD13 -0.23 0.02 -0.08 -0.04 0.93 0.60 1x1fA16 LEU 130 HD23 -0.81 -0.02 -0.08 -0.04 0.89 -0.07 1x1fA16 HIS 131 H -0.00 0.37 -0.21 -0.55 8.41 8.02 1x1fA16 HIS 131 HA -0.04 0.01 0.32 -0.75 4.63 4.16 1x1fA16 HIS 131 HB2 -0.04 0.11 0.22 -0.04 3.26 3.51 1x1fA16 HIS 131 HB3 -0.03 -0.04 -0.01 -0.04 3.20 3.08 1x1fA16 HIS 131 HD2 -0.05 -0.03 -0.16 -0.04 6.97 6.69 1x1fA16 HIS 131 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.65 1x1fA16 GLU 132 H 0.07 0.58 -0.04 -0.55 8.60 8.67 1x1fA16 GLU 132 HA 0.04 0.01 0.46 -0.75 4.29 4.05 1x1fA16 GLU 132 HB2 0.06 0.05 0.19 -0.04 2.09 2.34 1x1fA16 GLU 132 HB3 0.05 -0.03 0.01 -0.04 1.99 1.98 1x1fA16 GLU 132 HG2 0.03 -0.02 0.00 -0.04 2.34 2.31 1x1fA16 GLU 132 HG3 0.04 0.05 -0.01 -0.04 2.34 2.38 1x1fA16 VAL 133 H 0.01 1.01 0.18 -0.55 8.24 8.89 1x1fA16 VAL 133 HA -0.23 -0.04 0.35 -0.75 4.13 3.45 1x1fA16 VAL 133 HB -0.10 0.06 0.06 -0.04 2.12 2.10 1x1fA16 VAL 133 HG13 -1.49 -0.02 -0.07 -0.04 0.97 -0.66 1x1fA16 VAL 133 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 1x1fA16 LEU 134 H -0.09 0.59 -0.62 -0.55 8.37 7.70 1x1fA16 LEU 134 HA -0.10 0.02 0.36 -0.75 4.35 3.88 1x1fA16 LEU 134 HB2 -0.09 0.07 0.02 -0.04 1.64 1.59 1x1fA16 LEU 134 HB3 -0.03 0.21 0.20 -0.04 1.64 1.98 1x1fA16 LEU 134 HG -0.01 -0.07 -0.16 -0.04 1.64 1.37 1x1fA16 LEU 134 HD13 -0.03 0.05 -0.15 -0.04 0.93 0.76 1x1fA16 LEU 134 HD23 -0.06 0.04 -0.19 -0.04 0.89 0.64 1x1fA16 GLU 135 H 0.01 0.48 0.13 -0.55 8.60 8.67 1x1fA16 GLU 135 HA 0.02 -0.02 0.36 -0.75 4.29 3.90 1x1fA16 GLU 135 HB2 0.03 -0.07 0.12 -0.04 2.09 2.13 1x1fA16 GLU 135 HB3 0.03 0.09 0.22 -0.04 1.99 2.29 1x1fA16 GLU 135 HG2 0.04 0.23 0.07 -0.04 2.34 2.64 1x1fA16 GLU 135 HG3 0.04 -0.05 -0.40 -0.04 2.34 1.89 1x1fA16 ARG 136 H 0.03 0.57 -0.57 -0.55 8.46 7.94 1x1fA16 ARG 136 HA 0.09 -0.04 0.40 -0.75 4.34 4.04 1x1fA16 ARG 136 HB2 0.18 0.20 0.17 -0.04 1.90 2.41 1x1fA16 ARG 136 HB3 0.43 -0.06 0.02 -0.04 1.80 2.15 1x1fA16 ARG 136 HG2 0.27 -0.02 -0.04 -0.04 1.67 1.84 1x1fA16 ARG 136 HG3 0.13 -0.06 0.02 -0.04 1.67 1.73 1x1fA16 ARG 136 HD2 0.07 -0.08 -0.09 -0.04 3.22 3.08 1x1fA16 ARG 136 HD3 0.09 0.10 -0.28 -0.04 3.22 3.08 1x1fA16 GLU 137 H 0.09 0.71 0.20 -0.55 8.60 9.05 1x1fA16 GLU 137 HA 0.16 -0.08 0.48 -0.75 4.29 4.09 1x1fA16 GLU 137 HB2 0.14 -0.09 0.09 -0.04 2.09 2.19 1x1fA16 GLU 137 HB3 0.17 0.05 0.22 -0.04 1.99 2.39 1x1fA16 GLU 137 HG2 0.02 0.19 0.04 -0.04 2.34 2.55 1x1fA16 GLU 137 HG3 0.03 -0.06 -0.11 -0.04 2.34 2.16 1x1fA16 LYS 138 H 0.04 0.66 -0.38 -0.55 8.42 8.19 1x1fA16 LYS 138 HA 0.02 0.03 0.34 -0.75 4.32 3.97 1x1fA16 LYS 138 HB2 0.02 0.13 0.19 -0.04 1.87 2.17 1x1fA16 LYS 138 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 1x1fA16 LYS 138 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 1x1fA16 LYS 138 HG3 0.01 0.06 -0.13 -0.04 1.46 1.36 1x1fA16 LYS 138 HD2 0.01 -0.06 -0.21 -0.04 1.69 1.39 1x1fA16 LYS 138 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1x1fA16 LYS 138 HE2 0.00 0.16 -0.01 -0.04 2.99 3.10 1x1fA16 LYS 138 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1x1fA16 LYS 139 H 0.04 0.54 -0.02 -0.55 8.42 8.42 1x1fA16 LYS 139 HA 0.02 -0.03 0.36 -0.75 4.32 3.92 1x1fA16 LYS 139 HB2 0.04 0.26 0.22 -0.04 1.87 2.35 1x1fA16 LYS 139 HB3 0.03 -0.06 0.03 -0.04 1.79 1.74 1x1fA16 LYS 139 HG2 0.03 0.05 0.13 -0.04 1.46 1.63 1x1fA16 LYS 139 HG3 0.03 -0.04 0.08 -0.04 1.46 1.49 1x1fA16 LYS 139 HD2 0.02 -0.02 0.06 -0.04 1.69 1.70 1x1fA16 LYS 139 HD3 0.02 -0.01 0.08 -0.04 1.68 1.73 1x1fA16 LYS 139 HE2 0.01 -0.01 0.02 -0.04 2.99 2.98 1x1fA16 LYS 139 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1x1fA16 ARG 140 H 0.05 0.25 -0.40 -0.55 8.46 7.80 1x1fA16 ARG 140 HA 0.02 -0.02 0.56 -0.75 4.34 4.15 1x1fA16 ARG 140 HB2 0.05 -0.05 0.13 -0.04 1.90 1.99 1x1fA16 ARG 140 HB3 0.05 0.13 0.08 -0.04 1.80 2.02 1x1fA16 ARG 140 HG2 0.03 0.02 0.04 -0.04 1.67 1.71 1x1fA16 ARG 140 HG3 0.02 -0.04 0.08 -0.04 1.67 1.68 1x1fA16 ARG 140 HD2 0.03 -0.05 -0.00 -0.04 3.22 3.16 1x1fA16 ARG 140 HD3 0.04 -0.01 0.04 -0.04 3.22 3.24 1x1fA16 ARG 141 H 0.04 0.64 0.14 -0.55 8.46 8.72 1x1fA16 ARG 141 HA 0.02 0.17 0.40 -0.75 4.34 4.18 1x1fA16 ARG 141 HB2 0.02 -0.08 0.09 -0.04 1.90 1.89 1x1fA16 ARG 141 HB3 0.03 0.00 0.04 -0.04 1.80 1.83 1x1fA16 ARG 141 HG2 0.02 -0.16 -0.01 -0.04 1.67 1.47 1x1fA16 ARG 141 HG3 0.02 0.19 -0.23 -0.04 1.67 1.60 1x1fA16 ARG 141 HD2 0.01 0.06 -0.49 -0.04 3.22 2.76 1x1fA16 ARG 141 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1x1fA16 ILE 142 H 0.02 0.41 -0.62 -0.55 8.25 7.51 1x1fA16 ILE 142 HA 0.01 -0.03 0.23 -0.75 4.18 3.64 1x1fA16 ILE 142 HB 0.01 0.13 0.19 -0.04 1.89 2.18 1x1fA16 ILE 142 HG12 0.01 -0.09 -0.05 -0.04 1.49 1.32 1x1fA16 ILE 142 HG13 0.02 0.27 -0.09 -0.04 1.21 1.37 1x1fA16 ILE 142 HG23 0.01 -0.04 -0.06 -0.04 0.93 0.79 1x1fA16 ILE 142 HD13 0.01 -0.03 0.04 -0.04 0.88 0.86 1x1fA16 GLU 143 H 0.01 0.12 0.00 -0.55 8.60 8.19 1x1fA16 GLU 143 HA 0.01 -0.06 0.34 -0.75 4.29 3.82 1x1fA16 GLU 143 HB2 0.01 0.07 0.17 -0.04 2.09 2.31 1x1fA16 GLU 143 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1x1fA16 GLU 143 HG2 0.01 -0.04 0.08 -0.04 2.34 2.35 1x1fA16 GLU 143 HG3 0.01 0.03 0.13 -0.04 2.34 2.47 1x1fA16 SER 144 H 0.01 0.28 -0.14 -0.55 8.46 8.06 1x1fA16 SER 144 HA 0.01 0.15 1.04 -0.75 4.49 4.93 1x1fA16 SER 144 HB2 0.01 -0.11 -0.00 -0.04 3.95 3.81 1x1fA16 SER 144 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1x1fA16 GLY 145 H 0.01 0.18 0.18 -0.55 8.43 8.25 1x1fA16 GLY 145 HA2 0.01 0.01 0.64 -0.51 4.01 4.16 1x1fA16 GLY 145 HA3 0.01 0.22 0.37 -0.51 4.01 4.09 1x1fA16 PRO 146 HA 0.00 0.03 0.55 -0.51 4.44 4.52 1x1fA16 PRO 146 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 1x1fA16 PRO 146 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1x1fA16 PRO 146 HG2 0.00 0.01 -0.02 -0.04 2.03 1.98 1x1fA16 PRO 146 HG3 0.00 0.12 -0.00 -0.04 2.03 2.11 1x1fA16 PRO 146 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 1x1fA16 PRO 146 HD3 0.01 0.12 0.19 -0.04 3.65 3.93 1x1fA16 SER 147 H 0.00 0.08 0.17 -0.55 8.46 8.17 1x1fA16 SER 147 HA 0.00 0.17 0.75 -0.75 4.49 4.66 1x1fA16 SER 147 HB2 0.00 -0.06 0.12 -0.04 3.95 3.98 1x1fA16 SER 147 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1x1fA16 SER 148 H 0.00 0.06 0.14 -0.55 8.46 8.11 1x1fA16 SER 148 HA 0.00 0.03 0.31 -0.75 4.49 4.08 1x1fA16 SER 148 HB2 0.00 -0.01 0.03 -0.04 3.95 3.92 1x1fA16 SER 148 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 1x1fA16 GLY 149 H -0.00 0.08 0.08 -0.55 8.43 8.04 1x1fA16 GLY 149 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 1x1fA16 GLY 149 HA3 -0.00 0.26 0.70 -0.51 4.01 4.45