============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 35 1.000 21.565 -5.313 10.717 -99.200 -91.000 PHE 49 1.000 8.722 0.241 23.639 -99.200 -91.000 HIS 56 0.900 27.789 -6.410 12.367 -99.200 -91.000 PHE 59 1.000 31.152 -2.809 19.383 -99.200 -91.000 TRP 64 1.040 15.793 0.060 23.167 -99.200 -91.000 TRP6 64 1.020 14.250 0.076 24.960 -99.200 -91.000 TYR 75 0.840 2.738 9.920 24.329 -99.200 -91.000 TRP 76 1.040 9.257 9.121 18.278 -99.200 -91.000 TRP6 76 1.020 10.039 10.157 16.301 -99.200 -91.000 TYR 79 0.840 10.444 4.635 24.334 -99.200 -91.000 PHE 80 1.000 14.673 11.877 22.476 -99.200 -91.000 TRP 88 1.040 15.884 11.309 10.454 -99.200 -91.000 TRP6 88 1.020 14.178 11.726 12.038 -99.200 -91.000 PHE 122 1.000 20.702 2.771 7.386 -99.200 -91.000 HIS 149 0.900 24.173 14.979 18.146 -99.200 -91.000 HIS 150 0.900 32.342 12.645 15.423 -99.200 -91.000 TRP 151 1.040 26.464 14.962 9.712 -99.200 -91.000 TRP6 151 1.020 26.402 14.705 7.362 -99.200 -91.000 TRP 170 1.040 30.694 6.078 9.489 -99.200 -91.000 TRP6 170 1.020 29.134 7.225 10.842 -99.200 -91.000 PHE 180 1.000 42.186 3.825 20.799 -99.200 -91.000 HIS 186 0.900 39.396 6.117 33.567 -99.200 -91.000 HIS 187 0.900 42.676 2.986 31.577 -99.200 -91.000 HIS 188 0.900 47.480 7.260 28.378 -99.200 -91.000 HIS 189 0.900 44.735 13.340 31.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dofA1 GLY 2 HA2 0.00 0.06 0.15 -0.51 4.01 3.72 3dofA1 GLY 2 HA3 0.00 -0.07 0.24 -0.51 4.01 3.67 3dofA1 LEU 3 H 0.01 0.14 0.11 -0.55 8.37 8.08 3dofA1 LEU 3 HA 0.00 0.11 0.40 -0.75 4.35 4.12 3dofA1 LEU 3 HB2 0.01 0.05 0.13 -0.04 1.64 1.79 3dofA1 LEU 3 HB3 0.01 -0.05 0.20 -0.04 1.64 1.75 3dofA1 LEU 3 HG 0.01 -0.00 -0.21 -0.04 1.64 1.39 3dofA1 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 3dofA1 LEU 3 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 3dofA1 LEU 4 H 0.01 0.13 0.03 -0.55 8.37 7.99 3dofA1 LEU 4 HA 0.01 0.06 0.33 -0.75 4.35 4.00 3dofA1 LEU 4 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 3dofA1 LEU 4 HB3 0.02 0.07 -0.05 -0.04 1.64 1.63 3dofA1 LEU 4 HG 0.02 0.03 0.03 -0.04 1.64 1.68 3dofA1 LEU 4 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3dofA1 LEU 4 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 3dofA1 THR 5 H 0.01 0.13 -0.41 -0.55 8.28 7.46 3dofA1 THR 5 HA 0.01 0.06 0.41 -0.75 4.39 4.12 3dofA1 THR 5 HB -0.00 0.01 -0.03 -0.04 4.32 4.25 3dofA1 THR 5 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 3dofA1 ILE 6 H 0.00 0.39 -0.16 -0.55 8.25 7.94 3dofA1 ILE 6 HA 0.00 0.10 0.59 -0.75 4.18 4.12 3dofA1 ILE 6 HB 0.00 0.03 0.17 -0.04 1.89 2.05 3dofA1 ILE 6 HG12 -0.00 -0.03 -0.00 -0.04 1.49 1.42 3dofA1 ILE 6 HG13 -0.00 0.11 0.06 -0.04 1.21 1.34 3dofA1 ILE 6 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3dofA1 ILE 6 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.76 3dofA1 LEU 7 H 0.01 0.78 0.13 -0.55 8.37 8.74 3dofA1 LEU 7 HA 0.01 0.01 0.39 -0.75 4.35 4.00 3dofA1 LEU 7 HB2 0.01 0.05 0.12 -0.04 1.64 1.78 3dofA1 LEU 7 HB3 0.01 0.01 -0.08 -0.04 1.64 1.54 3dofA1 LEU 7 HG 0.01 0.01 0.02 -0.04 1.64 1.63 3dofA1 LEU 7 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 3dofA1 LEU 7 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 3dofA1 LYS 8 H 0.01 0.46 -0.30 -0.55 8.42 8.04 3dofA1 LYS 8 HA 0.02 0.02 0.35 -0.75 4.32 3.95 3dofA1 LYS 8 HB2 0.03 -0.05 0.03 -0.04 1.87 1.83 3dofA1 LYS 8 HB3 0.02 -0.00 0.08 -0.04 1.79 1.86 3dofA1 LYS 8 HG2 0.02 -0.08 0.02 -0.04 1.46 1.39 3dofA1 LYS 8 HG3 0.01 0.19 0.03 -0.04 1.46 1.65 3dofA1 LYS 8 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 3dofA1 LYS 8 HD3 0.02 0.01 -0.45 -0.04 1.68 1.21 3dofA1 LYS 8 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 3dofA1 LYS 8 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 3dofA1 LYS 9 H 0.01 0.31 -0.37 -0.55 8.42 7.81 3dofA1 LYS 9 HA 0.00 0.07 0.55 -0.75 4.32 4.19 3dofA1 LYS 9 HB2 -0.00 0.08 0.15 -0.04 1.87 2.05 3dofA1 LYS 9 HB3 -0.00 0.04 0.12 -0.04 1.79 1.90 3dofA1 LYS 9 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.41 3dofA1 LYS 9 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.51 3dofA1 LYS 9 HD2 0.00 0.04 0.13 -0.04 1.69 1.81 3dofA1 LYS 9 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.63 3dofA1 LYS 9 HE2 -0.01 -0.05 0.04 -0.04 2.99 2.92 3dofA1 LYS 9 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 3dofA1 MET 10 H 0.00 0.28 -0.36 -0.55 8.47 7.84 3dofA1 MET 10 HA -0.01 0.17 0.89 -0.75 4.52 4.82 3dofA1 MET 10 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.12 3dofA1 MET 10 HB3 -0.00 0.07 0.02 -0.04 2.03 2.08 3dofA1 MET 10 HG2 0.00 0.10 0.06 -0.04 2.63 2.75 3dofA1 MET 10 HG3 -0.00 -0.01 -0.32 -0.04 2.56 2.19 3dofA1 MET 10 HE3 0.00 -0.01 -0.05 -0.04 2.10 2.00 3dofA1 LYS 11 H 0.00 0.45 0.04 -0.55 8.42 8.37 3dofA1 LYS 11 HA -0.00 0.19 0.79 -0.75 4.32 4.55 3dofA1 LYS 11 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 3dofA1 LYS 11 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 3dofA1 LYS 11 HG2 0.01 0.34 0.07 -0.04 1.46 1.84 3dofA1 LYS 11 HG3 0.01 -0.06 -0.01 -0.04 1.46 1.36 3dofA1 LYS 11 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 3dofA1 LYS 11 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 3dofA1 LYS 11 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3dofA1 LYS 11 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 3dofA1 GLN 12 H 0.00 0.11 -0.68 -0.55 8.47 7.36 3dofA1 GLN 12 HA 0.02 -0.03 0.43 -0.75 4.36 4.03 3dofA1 GLN 12 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 3dofA1 GLN 12 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 3dofA1 GLN 12 HG2 0.00 0.13 -0.06 -0.04 2.40 2.42 3dofA1 GLN 12 HG3 0.00 -0.07 -0.11 -0.04 2.39 2.17 3dofA1 GLN 12 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 3dofA1 GLN 12 HE22 0.00 -0.05 -0.04 -0.04 7.69 7.56 3dofA1 LYS 13 H 0.03 0.04 0.18 -0.55 8.42 8.12 3dofA1 LYS 13 HA 0.02 0.05 0.44 -0.75 4.32 4.07 3dofA1 LYS 13 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 3dofA1 LYS 13 HB3 0.03 -0.08 0.10 -0.04 1.79 1.79 3dofA1 LYS 13 HG2 0.03 0.04 0.17 -0.04 1.46 1.67 3dofA1 LYS 13 HG3 0.04 -0.02 0.06 -0.04 1.46 1.51 3dofA1 LYS 13 HD2 0.03 -0.05 0.03 -0.04 1.69 1.66 3dofA1 LYS 13 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 3dofA1 LYS 13 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 3dofA1 LYS 13 HE3 0.03 0.06 0.03 -0.04 2.99 3.06 3dofA1 GLU 14 H 0.01 0.06 0.20 -0.55 8.60 8.32 3dofA1 GLU 14 HA 0.03 0.23 0.42 -0.75 4.29 4.21 3dofA1 GLU 14 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 3dofA1 GLU 14 HB3 0.00 0.08 0.10 -0.04 1.99 2.14 3dofA1 GLU 14 HG2 -0.00 -0.13 0.21 -0.04 2.34 2.38 3dofA1 GLU 14 HG3 -0.02 -0.00 0.04 -0.04 2.34 2.32 3dofA1 ARG 15 H 0.01 0.02 0.01 -0.55 8.46 7.94 3dofA1 ARG 15 HA 0.06 0.27 0.81 -0.75 4.34 4.72 3dofA1 ARG 15 HB2 -0.08 -0.05 0.11 -0.04 1.90 1.84 3dofA1 ARG 15 HB3 -0.22 0.03 0.23 -0.04 1.80 1.79 3dofA1 ARG 15 HG2 -0.34 0.07 -0.06 -0.04 1.67 1.31 3dofA1 ARG 15 HG3 -0.13 -0.06 -0.10 -0.04 1.67 1.34 3dofA1 ARG 15 HD2 -0.20 -0.01 0.02 -0.04 3.22 2.98 3dofA1 ARG 15 HD3 -0.55 0.05 -0.13 -0.04 3.22 2.55 3dofA1 GLU 16 H 0.08 0.22 -0.54 -0.55 8.60 7.81 3dofA1 GLU 16 HA 0.13 0.25 0.97 -0.75 4.29 4.89 3dofA1 GLU 16 HB2 0.07 -0.11 0.00 -0.04 2.09 2.00 3dofA1 GLU 16 HB3 0.07 0.09 0.07 -0.04 1.99 2.18 3dofA1 GLU 16 HG2 0.09 0.05 -0.23 -0.04 2.34 2.21 3dofA1 GLU 16 HG3 0.09 -0.02 -0.02 -0.04 2.34 2.35 3dofA1 LEU 17 H 0.13 0.60 0.35 -0.55 8.37 8.91 3dofA1 LEU 17 HA 0.06 0.24 0.95 -0.75 4.35 4.85 3dofA1 LEU 17 HB2 0.03 0.01 -0.00 -0.04 1.64 1.64 3dofA1 LEU 17 HB3 -0.02 -0.04 -0.16 -0.04 1.64 1.37 3dofA1 LEU 17 HG -0.03 0.03 -0.06 -0.04 1.64 1.54 3dofA1 LEU 17 HD13 0.22 0.06 -0.34 -0.04 0.93 0.83 3dofA1 LEU 17 HD23 -0.40 -0.02 -0.11 -0.04 0.89 0.31 3dofA1 ARG 18 H 0.03 0.23 0.21 -0.55 8.46 8.38 3dofA1 ARG 18 HA 0.13 0.21 0.90 -0.75 4.34 4.83 3dofA1 ARG 18 HB2 0.04 0.01 0.08 -0.04 1.90 1.99 3dofA1 ARG 18 HB3 -0.01 0.07 0.36 -0.04 1.80 2.18 3dofA1 ARG 18 HG2 -0.13 0.23 -0.24 -0.04 1.67 1.48 3dofA1 ARG 18 HG3 -0.10 -0.13 -0.27 -0.04 1.67 1.13 3dofA1 ARG 18 HD2 -0.15 0.02 -0.05 -0.04 3.22 3.00 3dofA1 ARG 18 HD3 0.08 -0.07 -0.01 -0.04 3.22 3.18 3dofA1 LEU 19 H 0.14 0.73 0.24 -0.55 8.37 8.93 3dofA1 LEU 19 HA 0.00 0.23 1.10 -0.75 4.35 4.94 3dofA1 LEU 19 HB2 0.04 -0.06 -0.03 -0.04 1.64 1.54 3dofA1 LEU 19 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 3dofA1 LEU 19 HG -0.00 -0.02 -0.40 -0.04 1.64 1.18 3dofA1 LEU 19 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.66 3dofA1 LEU 19 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 3dofA1 LEU 20 H -0.02 0.62 0.37 -0.55 8.37 8.80 3dofA1 LEU 20 HA 0.05 0.19 1.10 -0.75 4.35 4.93 3dofA1 LEU 20 HB2 -0.09 0.09 0.01 -0.04 1.64 1.61 3dofA1 LEU 20 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.64 3dofA1 LEU 20 HG -0.10 -0.07 -0.31 -0.04 1.64 1.12 3dofA1 LEU 20 HD13 -0.05 0.04 -0.02 -0.04 0.93 0.86 3dofA1 LEU 20 HD23 0.02 0.05 -0.20 -0.04 0.89 0.73 3dofA1 MET 21 H 0.00 0.85 0.40 -0.55 8.47 9.18 3dofA1 MET 21 HA -0.03 0.25 1.06 -0.75 4.52 5.04 3dofA1 MET 21 HB2 0.00 0.01 -0.01 -0.04 2.15 2.11 3dofA1 MET 21 HB3 -0.03 -0.15 0.20 -0.04 2.03 2.01 3dofA1 MET 21 HG2 -0.04 0.02 -0.04 -0.04 2.63 2.52 3dofA1 MET 21 HG3 0.03 0.02 0.00 -0.04 2.56 2.58 3dofA1 MET 21 HE3 -0.01 0.01 -0.13 -0.04 2.10 1.93 3dofA1 LEU 22 H -0.10 0.73 0.39 -0.55 8.37 8.84 3dofA1 LEU 22 HA -0.48 0.18 0.87 -0.75 4.35 4.17 3dofA1 LEU 22 HB2 -0.09 0.03 -0.06 -0.04 1.64 1.48 3dofA1 LEU 22 HB3 -1.06 -0.09 0.06 -0.04 1.64 0.51 3dofA1 LEU 22 HG -0.32 -0.04 -0.47 -0.04 1.64 0.76 3dofA1 LEU 22 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.57 3dofA1 LEU 22 HD23 -1.43 0.04 -0.01 -0.04 0.89 -0.55 3dofA1 GLY 23 H -0.43 0.22 0.13 -0.55 8.43 7.80 3dofA1 GLY 23 HA2 -2.20 0.01 0.43 -0.51 4.01 1.74 3dofA1 GLY 23 HA3 -0.95 0.20 0.70 -0.51 4.01 3.44 3dofA1 LEU 24 H -0.26 0.12 0.19 -0.55 8.37 7.87 3dofA1 LEU 24 HA 0.13 0.15 0.45 -0.75 4.35 4.33 3dofA1 LEU 24 HB2 0.01 -0.03 0.18 -0.04 1.64 1.77 3dofA1 LEU 24 HB3 0.03 0.07 0.07 -0.04 1.64 1.77 3dofA1 LEU 24 HG 0.08 0.01 0.10 -0.04 1.64 1.79 3dofA1 LEU 24 HD13 0.29 0.02 -0.01 -0.04 0.93 1.18 3dofA1 LEU 24 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 3dofA1 ASP 25 H 0.05 0.22 0.11 -0.55 8.40 8.24 3dofA1 ASP 25 HA 0.05 -0.03 0.41 -0.75 4.63 4.31 3dofA1 ASP 25 HB2 0.02 0.01 0.04 -0.04 2.71 2.75 3dofA1 ASP 25 HB3 0.04 -0.04 -0.16 -0.04 2.70 2.51 3dofA1 ASN 26 H 0.01 0.08 0.15 -0.55 8.53 8.22 3dofA1 ASN 26 HA -0.00 0.01 0.34 -0.75 4.76 4.36 3dofA1 ASN 26 HB2 0.00 -0.05 -0.24 -0.04 2.88 2.55 3dofA1 ASN 26 HB3 -0.00 0.24 0.08 -0.04 2.79 3.07 3dofA1 ASN 26 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.97 3dofA1 ASN 26 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 3dofA1 ALA 27 H -0.03 0.42 -0.85 -0.55 8.40 7.40 3dofA1 ALA 27 HA -0.04 -0.02 0.18 -0.75 4.34 3.70 3dofA1 ALA 27 HB3 -0.11 -0.00 -0.20 -0.04 1.41 1.05 3dofA1 GLY 28 H -0.04 -0.11 -0.28 -0.55 8.43 7.46 3dofA1 GLY 28 HA2 -0.03 0.02 0.15 -0.51 4.01 3.63 3dofA1 GLY 28 HA3 -0.04 0.22 0.82 -0.51 4.01 4.50 3dofA1 LYS 29 H -0.04 0.02 -0.01 -0.55 8.42 7.83 3dofA1 LYS 29 HA -0.03 0.16 0.31 -0.75 4.32 4.01 3dofA1 LYS 29 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.75 3dofA1 LYS 29 HB3 -0.04 0.12 -0.09 -0.04 1.79 1.74 3dofA1 LYS 29 HG2 -0.11 0.14 -0.21 -0.04 1.46 1.24 3dofA1 LYS 29 HG3 -0.10 -0.10 -0.14 -0.04 1.46 1.08 3dofA1 LYS 29 HD2 -0.19 0.09 -0.29 -0.04 1.69 1.26 3dofA1 LYS 29 HD3 -0.06 -0.21 -0.09 -0.04 1.68 1.28 3dofA1 LYS 29 HE2 -0.03 -0.12 -0.08 -0.04 2.99 2.72 3dofA1 LYS 29 HE3 -0.15 0.07 -0.12 -0.04 2.99 2.75 3dofA1 THR 30 H -0.01 0.07 -0.07 -0.55 8.28 7.72 3dofA1 THR 30 HA -0.01 0.13 0.36 -0.75 4.39 4.12 3dofA1 THR 30 HB -0.01 0.01 -0.09 -0.04 4.32 4.20 3dofA1 THR 30 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3dofA1 THR 31 H -0.02 -0.06 -0.58 -0.55 8.28 7.07 3dofA1 THR 31 HA -0.01 0.08 0.40 -0.75 4.39 4.10 3dofA1 THR 31 HB -0.03 0.15 0.02 -0.04 4.32 4.41 3dofA1 THR 31 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3dofA1 ILE 32 H -0.02 0.39 -0.25 -0.55 8.25 7.82 3dofA1 ILE 32 HA -0.01 0.06 0.35 -0.75 4.18 3.82 3dofA1 ILE 32 HB -0.01 0.12 0.13 -0.04 1.89 2.09 3dofA1 ILE 32 HG12 -0.20 -0.06 -0.07 -0.04 1.49 1.12 3dofA1 ILE 32 HG13 -0.09 0.08 0.01 -0.04 1.21 1.18 3dofA1 ILE 32 HG23 0.03 0.00 -0.23 -0.04 0.93 0.70 3dofA1 ILE 32 HD13 -0.13 -0.03 -0.15 -0.04 0.88 0.54 3dofA1 LEU 33 H 0.00 0.39 -0.07 -0.55 8.37 8.15 3dofA1 LEU 33 HA 0.00 0.06 0.29 -0.75 4.35 3.95 3dofA1 LEU 33 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 3dofA1 LEU 33 HB3 -0.01 0.02 -0.12 -0.04 1.64 1.49 3dofA1 LEU 33 HG -0.03 -0.00 -0.07 -0.04 1.64 1.50 3dofA1 LEU 33 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.75 3dofA1 LEU 33 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.77 3dofA1 LYS 34 H 0.01 0.48 -0.26 -0.55 8.42 8.09 3dofA1 LYS 34 HA 0.02 -0.00 0.38 -0.75 4.32 3.96 3dofA1 LYS 34 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 3dofA1 LYS 34 HB3 0.00 -0.02 -0.29 -0.04 1.79 1.44 3dofA1 LYS 34 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 3dofA1 LYS 34 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 3dofA1 LYS 34 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.58 3dofA1 LYS 34 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 3dofA1 LYS 34 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.84 3dofA1 LYS 34 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 3dofA1 LYS 35 H 0.02 0.61 -0.14 -0.55 8.42 8.35 3dofA1 LYS 35 HA -0.00 0.05 0.45 -0.75 4.32 4.06 3dofA1 LYS 35 HB2 -0.01 0.09 0.21 -0.04 1.87 2.11 3dofA1 LYS 35 HB3 -0.02 -0.06 0.22 -0.04 1.79 1.89 3dofA1 LYS 35 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.43 3dofA1 LYS 35 HG3 -0.03 0.07 0.14 -0.04 1.46 1.59 3dofA1 LYS 35 HD2 -0.06 -0.12 0.02 -0.04 1.69 1.48 3dofA1 LYS 35 HD3 -0.06 -0.02 0.07 -0.04 1.68 1.64 3dofA1 LYS 35 HE2 -0.04 0.25 -0.20 -0.04 2.99 2.95 3dofA1 LYS 35 HE3 -0.05 0.03 -0.20 -0.04 2.99 2.73 3dofA1 PHE 36 H 0.14 0.22 -1.09 -0.55 8.34 7.05 3dofA1 PHE 36 HA -0.03 0.13 0.86 -0.75 4.62 4.83 3dofA1 PHE 36 HB2 -0.03 0.18 -0.06 -0.04 3.15 3.20 3dofA1 PHE 36 HB3 -0.01 0.04 0.06 -0.04 3.06 3.10 3dofA1 PHE 36 HD2 -0.03 0.02 -0.18 -0.04 7.28 7.06 3dofA1 PHE 36 HE2 -0.07 0.00 -0.13 -0.04 7.38 7.14 3dofA1 PHE 36 HZ -0.22 -0.06 -0.08 -0.04 7.32 6.92 3dofA1 ASN 37 H 0.15 0.35 0.23 -0.55 8.53 8.71 3dofA1 ASN 37 HA 0.11 0.11 0.64 -0.75 4.76 4.87 3dofA1 ASN 37 HB2 0.05 -0.02 0.15 -0.04 2.88 3.02 3dofA1 ASN 37 HB3 0.04 -0.01 0.14 -0.04 2.79 2.92 3dofA1 ASN 37 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 3dofA1 ASN 37 HD22 0.03 -0.04 0.02 -0.04 7.74 7.70 3dofA1 GLY 38 H 0.02 0.07 -0.46 -0.55 8.43 7.51 3dofA1 GLY 38 HA2 -0.02 0.02 0.20 -0.51 4.01 3.70 3dofA1 GLY 38 HA3 -0.01 0.08 0.55 -0.51 4.01 4.12 3dofA1 GLU 39 H 0.02 0.39 0.03 -0.55 8.60 8.49 3dofA1 GLU 39 HA -0.00 0.12 0.53 -0.75 4.29 4.19 3dofA1 GLU 39 HB2 0.01 0.03 0.09 -0.04 2.09 2.17 3dofA1 GLU 39 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 3dofA1 GLU 39 HG2 -0.00 -0.00 0.00 -0.04 2.34 2.30 3dofA1 GLU 39 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 3dofA1 ASP 40 H -0.01 0.13 0.08 -0.55 8.40 8.06 3dofA1 ASP 40 HA -0.01 0.12 0.52 -0.75 4.63 4.50 3dofA1 ASP 40 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 3dofA1 ASP 40 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 3dofA1 ILE 41 H -0.01 0.25 0.18 -0.55 8.25 8.12 3dofA1 ILE 41 HA -0.01 0.12 0.61 -0.75 4.18 4.15 3dofA1 ILE 41 HB -0.01 -0.08 0.11 -0.04 1.89 1.86 3dofA1 ILE 41 HG12 -0.02 0.10 0.11 -0.04 1.49 1.64 3dofA1 ILE 41 HG13 -0.01 -0.03 -0.08 -0.04 1.21 1.04 3dofA1 ILE 41 HG23 -0.01 0.06 0.02 -0.04 0.93 0.95 3dofA1 ILE 41 HD13 -0.02 0.02 0.03 -0.04 0.88 0.86 3dofA1 ASP 42 H -0.01 0.07 -0.18 -0.55 8.40 7.74 3dofA1 ASP 42 HA -0.01 0.14 0.53 -0.75 4.63 4.54 3dofA1 ASP 42 HB2 -0.01 0.06 0.19 -0.04 2.71 2.91 3dofA1 ASP 42 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 3dofA1 THR 43 H -0.01 0.06 -0.36 -0.55 8.28 7.42 3dofA1 THR 43 HA -0.01 0.15 0.63 -0.75 4.39 4.41 3dofA1 THR 43 HB -0.01 0.03 -0.36 -0.04 4.32 3.93 3dofA1 THR 43 HG23 -0.01 0.00 -0.25 -0.04 1.22 0.92 3dofA1 ILE 44 H -0.01 0.08 0.06 -0.55 8.25 7.83 3dofA1 ILE 44 HA -0.01 0.05 0.39 -0.75 4.18 3.85 3dofA1 ILE 44 HB -0.01 0.04 0.13 -0.04 1.89 2.01 3dofA1 ILE 44 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 3dofA1 ILE 44 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 3dofA1 ILE 44 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.56 3dofA1 ILE 44 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 3dofA1 SER 45 H -0.01 0.18 0.22 -0.55 8.46 8.30 3dofA1 SER 45 HA -0.01 0.17 0.78 -0.75 4.49 4.68 3dofA1 SER 45 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 3dofA1 SER 45 HB3 -0.01 -0.04 0.05 -0.04 3.93 3.89 3dofA1 PRO 46 HA 0.01 -0.11 0.42 -0.51 4.44 4.24 3dofA1 PRO 46 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 3dofA1 PRO 46 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 3dofA1 PRO 46 HG2 0.00 0.06 0.08 -0.04 2.03 2.13 3dofA1 PRO 46 HG3 0.00 0.05 0.07 -0.04 2.03 2.12 3dofA1 PRO 46 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 3dofA1 PRO 46 HD3 -0.00 0.14 0.12 -0.04 3.65 3.87 3dofA1 THR 47 H 0.02 -0.02 0.18 -0.55 8.28 7.91 3dofA1 THR 47 HA 0.01 0.14 0.52 -0.75 4.39 4.31 3dofA1 THR 47 HB 0.04 0.02 -0.16 -0.04 4.32 4.18 3dofA1 THR 47 HG23 -0.01 0.04 -0.03 -0.04 1.22 1.19 3dofA1 LEU 48 H 0.01 0.16 0.21 -0.55 8.37 8.20 3dofA1 LEU 48 HA 0.04 0.11 0.82 -0.75 4.35 4.57 3dofA1 LEU 48 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 3dofA1 LEU 48 HB3 0.00 0.05 0.06 -0.04 1.64 1.71 3dofA1 LEU 48 HG 0.01 0.01 -0.11 -0.04 1.64 1.50 3dofA1 LEU 48 HD13 -0.00 0.01 0.00 -0.04 0.93 0.90 3dofA1 LEU 48 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 3dofA1 GLY 49 H 0.02 -0.08 -0.03 -0.55 8.43 7.80 3dofA1 GLY 49 HA2 0.16 0.28 0.87 -0.51 4.01 4.81 3dofA1 GLY 49 HA3 -0.01 0.01 0.41 -0.51 4.01 3.91 3dofA1 PHE 50 H -0.29 0.27 0.20 -0.55 8.34 7.97 3dofA1 PHE 50 HA -0.04 0.21 0.74 -0.75 4.62 4.78 3dofA1 PHE 50 HB2 -0.10 0.06 -0.12 -0.04 3.15 2.96 3dofA1 PHE 50 HB3 -0.14 0.04 -0.08 -0.04 3.06 2.84 3dofA1 PHE 50 HD2 -0.05 -0.02 -0.30 -0.04 7.28 6.87 3dofA1 PHE 50 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 3dofA1 PHE 50 HZ 0.26 0.02 -0.03 -0.04 7.32 7.52 3dofA1 ASN 51 H 0.05 0.50 0.34 -0.55 8.53 8.86 3dofA1 ASN 51 HA -0.16 0.17 0.98 -0.75 4.76 5.01 3dofA1 ASN 51 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.85 3dofA1 ASN 51 HB3 -0.08 0.07 0.00 -0.04 2.79 2.75 3dofA1 ASN 51 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.83 3dofA1 ASN 51 HD22 -0.09 0.09 0.00 -0.04 7.74 7.69 3dofA1 ILE 52 H -0.21 0.21 0.16 -0.55 8.25 7.86 3dofA1 ILE 52 HA -0.34 0.45 1.08 -0.75 4.18 4.61 3dofA1 ILE 52 HB -0.40 -0.03 0.13 -0.04 1.89 1.55 3dofA1 ILE 52 HG12 -1.77 0.06 -0.15 -0.04 1.49 -0.41 3dofA1 ILE 52 HG13 -0.39 -0.12 -0.32 -0.04 1.21 0.34 3dofA1 ILE 52 HG23 -0.68 -0.00 -0.19 -0.04 0.93 0.01 3dofA1 ILE 52 HD13 -0.71 0.01 -0.06 -0.04 0.88 0.08 3dofA1 LYS 53 H -0.13 0.59 0.16 -0.55 8.42 8.48 3dofA1 LYS 53 HA -0.08 0.17 1.01 -0.75 4.32 4.67 3dofA1 LYS 53 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 3dofA1 LYS 53 HB3 -0.03 0.07 0.02 -0.04 1.79 1.81 3dofA1 LYS 53 HG2 -0.06 -0.06 -0.30 -0.04 1.46 0.99 3dofA1 LYS 53 HG3 -0.03 -0.03 -0.14 -0.04 1.46 1.21 3dofA1 LYS 53 HD2 -0.07 0.23 -0.12 -0.04 1.69 1.69 3dofA1 LYS 53 HD3 -0.06 -0.09 -0.16 -0.04 1.68 1.32 3dofA1 LYS 53 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 3dofA1 LYS 53 HE3 -0.02 0.07 -0.01 -0.04 2.99 2.99 3dofA1 THR 54 H -0.06 0.15 0.02 -0.55 8.28 7.85 3dofA1 THR 54 HA -0.00 0.12 0.58 -0.75 4.39 4.34 3dofA1 THR 54 HB -0.02 -0.01 0.05 -0.04 4.32 4.30 3dofA1 THR 54 HG23 -0.02 0.00 0.06 -0.04 1.22 1.23 3dofA1 LEU 55 H 0.03 0.28 0.23 -0.55 8.37 8.37 3dofA1 LEU 55 HA 0.05 0.06 0.76 -0.75 4.35 4.47 3dofA1 LEU 55 HB2 0.05 0.05 -0.13 -0.04 1.64 1.57 3dofA1 LEU 55 HB3 0.00 0.12 -0.04 -0.04 1.64 1.68 3dofA1 LEU 55 HG 0.11 -0.02 -0.46 -0.04 1.64 1.22 3dofA1 LEU 55 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 3dofA1 LEU 55 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 3dofA1 GLU 56 H 0.09 0.16 0.18 -0.55 8.60 8.49 3dofA1 GLU 56 HA 0.13 0.27 1.06 -0.75 4.29 5.00 3dofA1 GLU 56 HB2 0.07 -0.04 0.04 -0.04 2.09 2.11 3dofA1 GLU 56 HB3 0.08 -0.03 0.09 -0.04 1.99 2.09 3dofA1 GLU 56 HG2 0.08 -0.13 -0.19 -0.04 2.34 2.06 3dofA1 GLU 56 HG3 0.09 0.41 -0.06 -0.04 2.34 2.74 3dofA1 HIS 57 H 0.21 0.73 0.21 -0.55 8.41 9.01 3dofA1 HIS 57 HA 0.12 -0.00 0.54 -0.75 4.63 4.53 3dofA1 HIS 57 HB2 0.19 0.17 -0.15 -0.04 3.26 3.43 3dofA1 HIS 57 HB3 0.14 0.01 -0.12 -0.04 3.20 3.18 3dofA1 HIS 57 HD2 0.11 0.02 -0.23 -0.04 6.97 6.83 3dofA1 HIS 57 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.76 3dofA1 ARG 58 H -0.24 0.16 0.12 -0.55 8.46 7.95 3dofA1 ARG 58 HA -0.09 0.04 0.34 -0.75 4.34 3.87 3dofA1 ARG 58 HB2 -0.07 0.04 -0.31 -0.04 1.90 1.51 3dofA1 ARG 58 HB3 0.14 0.05 0.25 -0.04 1.80 2.20 3dofA1 ARG 58 HG2 -0.06 0.02 0.06 -0.04 1.67 1.65 3dofA1 ARG 58 HG3 -0.35 -0.03 0.03 -0.04 1.67 1.27 3dofA1 ARG 58 HD2 0.03 0.00 -0.00 -0.04 3.22 3.20 3dofA1 ARG 58 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.19 3dofA1 GLY 59 H 0.01 0.05 -0.20 -0.55 8.43 7.74 3dofA1 GLY 59 HA2 -0.05 -0.02 0.28 -0.51 4.01 3.71 3dofA1 GLY 59 HA3 -0.14 0.13 0.49 -0.51 4.01 3.98 3dofA1 PHE 60 H 0.25 0.33 -0.59 -0.55 8.34 7.78 3dofA1 PHE 60 HA 0.03 0.23 0.80 -0.75 4.62 4.93 3dofA1 PHE 60 HB2 0.07 0.11 0.06 -0.04 3.15 3.35 3dofA1 PHE 60 HB3 0.05 0.02 -0.05 -0.04 3.06 3.03 3dofA1 PHE 60 HD2 0.03 0.10 -0.04 -0.04 7.28 7.32 3dofA1 PHE 60 HE2 0.01 0.02 -0.02 -0.04 7.38 7.35 3dofA1 PHE 60 HZ 0.01 -0.04 -0.01 -0.04 7.32 7.24 3dofA1 LYS 61 H 0.16 0.49 0.29 -0.55 8.42 8.80 3dofA1 LYS 61 HA 0.12 0.15 0.78 -0.75 4.32 4.62 3dofA1 LYS 61 HB2 0.07 -0.04 -0.03 -0.04 1.87 1.83 3dofA1 LYS 61 HB3 0.07 0.01 0.00 -0.04 1.79 1.83 3dofA1 LYS 61 HG2 0.08 -0.00 0.06 -0.04 1.46 1.55 3dofA1 LYS 61 HG3 0.08 -0.02 -0.21 -0.04 1.46 1.27 3dofA1 LYS 61 HD2 0.05 -0.00 -0.08 -0.04 1.69 1.62 3dofA1 LYS 61 HD3 0.05 0.00 -0.05 -0.04 1.68 1.64 3dofA1 LYS 61 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 3dofA1 LYS 61 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.89 3dofA1 LEU 62 H 0.09 0.90 0.28 -0.55 8.37 9.10 3dofA1 LEU 62 HA 0.08 0.21 1.01 -0.75 4.35 4.89 3dofA1 LEU 62 HB2 -0.00 0.02 0.16 -0.04 1.64 1.77 3dofA1 LEU 62 HB3 -0.00 -0.02 -0.07 -0.04 1.64 1.51 3dofA1 LEU 62 HG 0.12 -0.00 -0.21 -0.04 1.64 1.51 3dofA1 LEU 62 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 3dofA1 LEU 62 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.64 3dofA1 ASN 63 H 0.11 0.71 0.31 -0.55 8.53 9.10 3dofA1 ASN 63 HA 0.06 0.02 0.72 -0.75 4.76 4.80 3dofA1 ASN 63 HB2 0.27 0.03 0.19 -0.04 2.88 3.33 3dofA1 ASN 63 HB3 0.26 -0.01 -0.00 -0.04 2.79 3.00 3dofA1 ASN 63 HD21 0.11 -0.02 -0.08 -0.04 7.03 7.00 3dofA1 ASN 63 HD22 0.18 0.04 -0.08 -0.04 7.74 7.84 3dofA1 ILE 64 H 0.01 0.33 0.09 -0.55 8.25 8.13 3dofA1 ILE 64 HA 0.17 0.29 0.87 -0.75 4.18 4.76 3dofA1 ILE 64 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 3dofA1 ILE 64 HG12 -0.04 -0.04 -0.18 -0.04 1.49 1.19 3dofA1 ILE 64 HG13 -0.02 0.15 -0.20 -0.04 1.21 1.09 3dofA1 ILE 64 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.67 3dofA1 ILE 64 HD13 -0.21 -0.00 -0.04 -0.04 0.88 0.59 3dofA1 TRP 65 H 0.40 0.89 0.47 -0.55 7.97 9.19 3dofA1 TRP 65 HA 0.00 0.24 0.99 -0.75 4.62 5.10 3dofA1 TRP 65 HB2 -0.07 0.01 0.20 -0.04 3.23 3.32 3dofA1 TRP 65 HB3 -0.15 -0.03 -0.04 -0.04 3.23 2.97 3dofA1 TRP 65 HD1 -0.00 0.17 -0.20 -0.04 7.22 7.14 3dofA1 TRP 65 HE1 0.03 -0.01 -0.13 -0.04 10.20 10.05 3dofA1 TRP 65 HE3 -0.46 -0.03 -0.12 -0.04 7.59 6.94 3dofA1 TRP 65 HZ2 0.07 -0.01 -0.07 -0.04 7.44 7.39 3dofA1 TRP 65 HZ3 -0.03 -0.01 -0.07 -0.04 7.13 6.97 3dofA1 TRP 65 HH2 0.12 -0.01 -0.05 -0.04 7.19 7.21 3dofA1 ASP 66 H 0.07 0.72 0.33 -0.55 8.40 8.97 3dofA1 ASP 66 HA 0.00 0.26 1.02 -0.75 4.63 5.16 3dofA1 ASP 66 HB2 -0.00 0.02 -0.04 -0.04 2.71 2.65 3dofA1 ASP 66 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 3dofA1 VAL 67 H -0.08 0.50 0.21 -0.55 8.24 8.32 3dofA1 VAL 67 HA 0.11 0.17 0.94 -0.75 4.13 4.60 3dofA1 VAL 67 HB -0.26 0.00 0.03 -0.04 2.12 1.86 3dofA1 VAL 67 HG13 0.26 0.04 -0.08 -0.04 0.97 1.15 3dofA1 VAL 67 HG23 -0.30 0.02 -0.15 -0.04 0.95 0.48 3dofA1 GLY 68 H 0.21 0.75 0.18 -0.55 8.43 9.02 3dofA1 GLY 68 HA2 0.15 -0.18 0.38 -0.51 4.01 3.85 3dofA1 GLY 68 HA3 0.18 0.14 0.20 -0.51 4.01 4.02 3dofA1 GLY 69 H 0.18 -0.03 0.20 -0.55 8.43 8.23 3dofA1 GLY 69 HA2 0.78 0.23 0.42 -0.51 4.01 4.93 3dofA1 GLY 69 HA3 0.29 0.09 0.27 -0.51 4.01 4.16 3dofA1 GLN 70 H 0.10 0.13 -0.17 -0.55 8.47 7.98 3dofA1 GLN 70 HA 0.01 -0.01 0.49 -0.75 4.36 4.09 3dofA1 GLN 70 HB2 0.03 0.04 0.10 -0.04 2.15 2.29 3dofA1 GLN 70 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 3dofA1 GLN 70 HG2 -0.01 -0.20 -0.04 -0.04 2.40 2.11 3dofA1 GLN 70 HG3 0.00 -0.00 0.10 -0.04 2.39 2.45 3dofA1 GLN 70 HE21 -0.00 0.08 -0.01 -0.04 6.97 6.99 3dofA1 GLN 70 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.57 3dofA1 LYS 71 H -0.03 0.13 0.23 -0.55 8.42 8.20 3dofA1 LYS 71 HA -0.13 0.13 0.36 -0.75 4.32 3.92 3dofA1 LYS 71 HB2 -0.03 -0.01 0.20 -0.04 1.87 1.99 3dofA1 LYS 71 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 3dofA1 LYS 71 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.38 3dofA1 LYS 71 HG3 -0.06 0.02 0.11 -0.04 1.46 1.49 3dofA1 LYS 71 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.66 3dofA1 LYS 71 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3dofA1 LYS 71 HE2 -0.02 0.01 0.03 -0.04 2.99 2.96 3dofA1 LYS 71 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 3dofA1 SER 72 H -0.03 0.04 -0.26 -0.55 8.46 7.66 3dofA1 SER 72 HA -0.01 0.16 0.59 -0.75 4.49 4.48 3dofA1 SER 72 HB2 0.02 0.07 0.11 -0.04 3.95 4.10 3dofA1 SER 72 HB3 -0.00 0.02 0.07 -0.04 3.93 3.98 3dofA1 LEU 73 H -0.08 0.62 -0.32 -0.55 8.37 8.04 3dofA1 LEU 73 HA 0.07 0.18 0.87 -0.75 4.35 4.72 3dofA1 LEU 73 HB2 0.02 0.14 -0.07 -0.04 1.64 1.70 3dofA1 LEU 73 HB3 0.10 0.05 0.08 -0.04 1.64 1.83 3dofA1 LEU 73 HG 0.00 -0.20 -0.15 -0.04 1.64 1.26 3dofA1 LEU 73 HD13 0.07 -0.04 0.02 -0.04 0.93 0.94 3dofA1 LEU 73 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.81 3dofA1 ARG 74 H -0.29 0.24 -0.16 -0.55 8.46 7.70 3dofA1 ARG 74 HA -1.67 0.11 0.28 -0.75 4.34 2.31 3dofA1 ARG 74 HB2 -0.42 0.12 0.07 -0.04 1.90 1.63 3dofA1 ARG 74 HB3 -0.66 0.01 0.02 -0.04 1.80 1.12 3dofA1 ARG 74 HG2 -2.56 -0.02 -0.05 -0.04 1.67 -1.00 3dofA1 ARG 74 HG3 -0.86 0.09 -0.18 -0.04 1.67 0.68 3dofA1 ARG 74 HD2 -0.29 0.04 0.03 -0.04 3.22 2.95 3dofA1 ARG 74 HD3 -0.36 -0.03 -0.02 -0.04 3.22 2.78 3dofA1 SER 75 H -0.06 0.13 -0.38 -0.55 8.46 7.60 3dofA1 SER 75 HA -0.12 0.12 0.51 -0.75 4.49 4.25 3dofA1 SER 75 HB2 -0.35 0.03 -0.02 -0.04 3.95 3.57 3dofA1 SER 75 HB3 -0.27 0.03 0.02 -0.04 3.93 3.67 3dofA1 TYR 76 H 0.30 0.28 -0.26 -0.55 8.29 8.06 3dofA1 TYR 76 HA -0.02 0.10 0.42 -0.75 4.56 4.31 3dofA1 TYR 76 HB2 0.15 0.17 0.05 -0.04 3.06 3.39 3dofA1 TYR 76 HB3 0.10 -0.02 0.12 -0.04 2.98 3.14 3dofA1 TYR 76 HD2 0.01 -0.02 0.01 -0.04 7.15 7.11 3dofA1 TYR 76 HE2 0.00 0.05 0.03 -0.04 6.85 6.88 3dofA1 TRP 77 H 0.25 0.24 -0.75 -0.55 7.97 7.16 3dofA1 TRP 77 HA 0.23 0.07 0.34 -0.75 4.62 4.50 3dofA1 TRP 77 HB2 0.08 0.35 0.08 -0.04 3.23 3.69 3dofA1 TRP 77 HB3 0.21 -0.03 -0.10 -0.04 3.23 3.27 3dofA1 TRP 77 HD1 0.19 -0.00 -0.16 -0.04 7.22 7.21 3dofA1 TRP 77 HE1 0.10 0.50 -0.25 -0.04 10.20 10.51 3dofA1 TRP 77 HE3 0.30 0.08 -0.04 -0.04 7.59 7.89 3dofA1 TRP 77 HZ2 0.04 0.01 -0.05 -0.04 7.44 7.40 3dofA1 TRP 77 HZ3 0.51 0.02 -0.08 -0.04 7.13 7.54 3dofA1 TRP 77 HH2 0.08 -0.14 -0.22 -0.04 7.19 6.87 3dofA1 ARG 78 H -0.21 0.29 -0.28 -0.55 8.46 7.70 3dofA1 ARG 78 HA -1.92 0.06 0.38 -0.75 4.34 2.10 3dofA1 ARG 78 HB2 -0.75 -0.01 0.16 -0.04 1.90 1.26 3dofA1 ARG 78 HB3 -1.13 0.05 0.06 -0.04 1.80 0.73 3dofA1 ARG 78 HG2 -0.26 0.17 0.06 -0.04 1.67 1.59 3dofA1 ARG 78 HG3 -0.28 -0.01 -0.15 -0.04 1.67 1.19 3dofA1 ARG 78 HD2 -0.16 -0.02 0.02 -0.04 3.22 3.02 3dofA1 ARG 78 HD3 -0.14 0.02 0.04 -0.04 3.22 3.09 3dofA1 ASN 79 H -0.28 0.41 -0.62 -0.55 8.53 7.49 3dofA1 ASN 79 HA -0.33 0.11 0.67 -0.75 4.76 4.46 3dofA1 ASN 79 HB2 -0.98 0.13 0.02 -0.04 2.88 2.01 3dofA1 ASN 79 HB3 -0.56 -0.03 0.13 -0.04 2.79 2.28 3dofA1 ASN 79 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 3dofA1 ASN 79 HD22 -0.07 -0.01 0.03 -0.04 7.74 7.65 3dofA1 TYR 80 H -0.18 0.16 -0.32 -0.55 8.29 7.40 3dofA1 TYR 80 HA -0.33 0.20 0.74 -0.75 4.56 4.42 3dofA1 TYR 80 HB2 -0.08 0.11 -0.02 -0.04 3.06 3.03 3dofA1 TYR 80 HB3 -0.34 -0.03 0.04 -0.04 2.98 2.62 3dofA1 TYR 80 HD2 -0.24 0.10 -0.05 -0.04 7.15 6.92 3dofA1 TYR 80 HE2 -0.20 0.01 -0.09 -0.04 6.85 6.53 3dofA1 PHE 81 H 0.07 0.07 -0.17 -0.55 8.34 7.75 3dofA1 PHE 81 HA -0.07 0.07 0.39 -0.75 4.62 4.25 3dofA1 PHE 81 HB2 -0.05 0.14 0.07 -0.04 3.15 3.27 3dofA1 PHE 81 HB3 -0.04 -0.05 -0.17 -0.04 3.06 2.77 3dofA1 PHE 81 HD2 0.00 -0.01 -0.12 -0.04 7.28 7.11 3dofA1 PHE 81 HE2 0.07 0.04 -0.13 -0.04 7.38 7.32 3dofA1 PHE 81 HZ 0.20 0.02 -0.11 -0.04 7.32 7.39 3dofA1 GLU 82 H -0.02 0.04 -0.32 -0.55 8.60 7.75 3dofA1 GLU 82 HA -0.01 0.01 0.37 -0.75 4.29 3.90 3dofA1 GLU 82 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.01 3dofA1 GLU 82 HB3 -0.12 0.03 -0.02 -0.04 1.99 1.84 3dofA1 GLU 82 HG2 -0.05 -0.02 -0.04 -0.04 2.34 2.19 3dofA1 GLU 82 HG3 -0.06 0.04 -0.20 -0.04 2.34 2.08 3dofA1 SER 83 H -0.03 0.14 0.22 -0.55 8.46 8.23 3dofA1 SER 83 HA -0.03 0.03 0.30 -0.75 4.49 4.04 3dofA1 SER 83 HB2 -0.04 -0.05 -0.12 -0.04 3.95 3.69 3dofA1 SER 83 HB3 -0.08 0.14 -0.12 -0.04 3.93 3.83 3dofA1 THR 84 H -0.06 0.37 -0.16 -0.55 8.28 7.88 3dofA1 THR 84 HA -0.09 0.01 0.42 -0.75 4.39 3.98 3dofA1 THR 84 HB -0.09 -0.03 0.13 -0.04 4.32 4.29 3dofA1 THR 84 HG23 -0.09 -0.07 -0.18 -0.04 1.22 0.84 3dofA1 ASP 85 H -0.03 0.46 0.44 -0.55 8.40 8.72 3dofA1 ASP 85 HA -0.03 0.15 0.71 -0.75 4.63 4.71 3dofA1 ASP 85 HB2 -0.01 -0.05 0.29 -0.04 2.71 2.90 3dofA1 ASP 85 HB3 -0.03 -0.04 0.04 -0.04 2.70 2.63 3dofA1 GLY 86 H -0.03 0.39 0.28 -0.55 8.43 8.52 3dofA1 GLY 86 HA2 -0.02 0.01 0.81 -0.51 4.01 4.30 3dofA1 GLY 86 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.77 3dofA1 LEU 87 H -0.01 0.63 0.15 -0.55 8.37 8.59 3dofA1 LEU 87 HA -0.04 0.25 1.09 -0.75 4.35 4.90 3dofA1 LEU 87 HB2 -0.12 0.01 -0.08 -0.04 1.64 1.40 3dofA1 LEU 87 HB3 -0.09 0.02 0.00 -0.04 1.64 1.53 3dofA1 LEU 87 HG 0.03 -0.06 -0.38 -0.04 1.64 1.18 3dofA1 LEU 87 HD13 -0.08 0.05 -0.09 -0.04 0.93 0.77 3dofA1 LEU 87 HD23 -0.20 -0.01 -0.15 -0.04 0.89 0.50 3dofA1 ILE 88 H 0.00 0.72 0.31 -0.55 8.25 8.73 3dofA1 ILE 88 HA 0.02 0.24 0.94 -0.75 4.18 4.63 3dofA1 ILE 88 HB 0.03 -0.06 0.13 -0.04 1.89 1.94 3dofA1 ILE 88 HG12 -0.00 0.00 -0.14 -0.04 1.49 1.31 3dofA1 ILE 88 HG13 0.01 0.00 -0.28 -0.04 1.21 0.90 3dofA1 ILE 88 HG23 0.10 -0.03 -0.20 -0.04 0.93 0.77 3dofA1 ILE 88 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 3dofA1 TRP 89 H 0.18 0.75 0.34 -0.55 7.97 8.68 3dofA1 TRP 89 HA -0.05 0.32 0.96 -0.75 4.62 5.09 3dofA1 TRP 89 HB2 -0.08 0.03 -0.03 -0.04 3.23 3.11 3dofA1 TRP 89 HB3 -0.07 -0.03 0.13 -0.04 3.23 3.22 3dofA1 TRP 89 HD1 -0.04 -0.07 -0.21 -0.04 7.22 6.86 3dofA1 TRP 89 HE1 0.01 -0.06 -0.10 -0.04 10.20 10.01 3dofA1 TRP 89 HE3 -0.08 0.05 -0.22 -0.04 7.59 7.29 3dofA1 TRP 89 HZ2 0.10 -0.03 0.08 -0.04 7.44 7.54 3dofA1 TRP 89 HZ3 0.16 0.02 -0.17 -0.04 7.13 7.10 3dofA1 TRP 89 HH2 0.35 -0.02 -0.10 -0.04 7.19 7.38 3dofA1 VAL 90 H -0.52 0.65 0.36 -0.55 8.24 8.17 3dofA1 VAL 90 HA 0.01 0.07 0.92 -0.75 4.13 4.39 3dofA1 VAL 90 HB -0.19 -0.06 -0.05 -0.04 2.12 1.78 3dofA1 VAL 90 HG13 -0.03 -0.03 -0.36 -0.04 0.97 0.51 3dofA1 VAL 90 HG23 0.07 0.03 -0.19 -0.04 0.95 0.82 3dofA1 VAL 91 H 0.00 0.97 0.39 -0.55 8.24 9.06 3dofA1 VAL 91 HA -0.11 0.10 0.90 -0.75 4.13 4.27 3dofA1 VAL 91 HB 0.07 -0.03 -0.01 -0.04 2.12 2.10 3dofA1 VAL 91 HG13 0.08 -0.01 -0.29 -0.04 0.97 0.71 3dofA1 VAL 91 HG23 0.21 0.03 -0.26 -0.04 0.95 0.88 3dofA1 ASP 92 H -0.03 0.18 0.08 -0.55 8.40 8.09 3dofA1 ASP 92 HA -0.01 0.17 0.68 -0.75 4.63 4.72 3dofA1 ASP 92 HB2 -0.02 0.02 0.05 -0.04 2.71 2.71 3dofA1 ASP 92 HB3 -0.00 0.01 0.20 -0.04 2.70 2.87 3dofA1 SER 93 H 0.01 0.60 -0.04 -0.55 8.46 8.48 3dofA1 SER 93 HA 0.03 0.05 0.13 -0.75 4.49 3.94 3dofA1 SER 93 HB2 0.02 0.01 0.05 -0.04 3.95 4.00 3dofA1 SER 93 HB3 0.03 -0.09 -0.08 -0.04 3.93 3.76 3dofA1 ALA 94 H 0.01 -0.06 -0.71 -0.55 8.40 7.09 3dofA1 ALA 94 HA 0.01 0.33 0.55 -0.75 4.34 4.48 3dofA1 ALA 94 HB3 0.00 0.00 -0.07 -0.04 1.41 1.30 3dofA1 ASP 95 H 0.01 0.11 -0.10 -0.55 8.40 7.87 3dofA1 ASP 95 HA 0.01 0.08 0.61 -0.75 4.63 4.58 3dofA1 ASP 95 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 3dofA1 ASP 95 HB3 0.01 0.08 0.21 -0.04 2.70 2.96 3dofA1 ARG 96 H 0.01 0.49 0.18 -0.55 8.46 8.59 3dofA1 ARG 96 HA 0.02 0.10 0.38 -0.75 4.34 4.09 3dofA1 ARG 96 HB2 0.01 -0.02 0.06 -0.04 1.90 1.92 3dofA1 ARG 96 HB3 0.01 0.12 0.03 -0.04 1.80 1.92 3dofA1 ARG 96 HG2 0.01 -0.15 0.18 -0.04 1.67 1.67 3dofA1 ARG 96 HG3 0.01 -0.02 -0.01 -0.04 1.67 1.61 3dofA1 ARG 96 HD2 0.01 0.26 0.15 -0.04 3.22 3.60 3dofA1 ARG 96 HD3 0.01 -0.05 0.11 -0.04 3.22 3.25 3dofA1 GLN 97 H 0.01 0.08 -0.16 -0.55 8.47 7.86 3dofA1 GLN 97 HA 0.01 0.15 0.48 -0.75 4.36 4.25 3dofA1 GLN 97 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 3dofA1 GLN 97 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 3dofA1 GLN 97 HG2 0.01 0.00 -0.02 -0.04 2.40 2.36 3dofA1 GLN 97 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 3dofA1 GLN 97 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 3dofA1 GLN 97 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3dofA1 ARG 98 H 0.02 0.19 -0.28 -0.55 8.46 7.85 3dofA1 ARG 98 HA 0.03 0.17 0.79 -0.75 4.34 4.58 3dofA1 ARG 98 HB2 0.03 0.07 0.07 -0.04 1.90 2.03 3dofA1 ARG 98 HB3 0.05 -0.04 0.17 -0.04 1.80 1.94 3dofA1 ARG 98 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 3dofA1 ARG 98 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 3dofA1 ARG 98 HD2 0.03 -0.02 0.05 -0.04 3.22 3.24 3dofA1 ARG 98 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 3dofA1 MET 99 H 0.03 0.34 -0.56 -0.55 8.47 7.74 3dofA1 MET 99 HA 0.07 0.05 0.49 -0.75 4.52 4.38 3dofA1 MET 99 HB2 0.03 0.05 0.14 -0.04 2.15 2.33 3dofA1 MET 99 HB3 0.03 0.05 0.01 -0.04 2.03 2.08 3dofA1 MET 99 HG2 0.03 0.04 -0.03 -0.04 2.63 2.64 3dofA1 MET 99 HG3 0.06 -0.08 0.04 -0.04 2.56 2.54 3dofA1 MET 99 HE3 0.05 0.06 -0.13 -0.04 2.10 2.04 3dofA1 GLN 100 H 0.03 0.25 -0.18 -0.55 8.47 8.02 3dofA1 GLN 100 HA 0.02 0.08 0.50 -0.75 4.36 4.21 3dofA1 GLN 100 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 3dofA1 GLN 100 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 3dofA1 GLN 100 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 3dofA1 GLN 100 HG3 0.02 -0.01 -0.30 -0.04 2.39 2.05 3dofA1 GLN 100 HE21 0.00 0.03 0.02 -0.04 6.97 6.98 3dofA1 GLN 100 HE22 0.01 0.01 0.04 -0.04 7.69 7.70 3dofA1 ASP 101 H 0.05 0.13 -0.35 -0.55 8.40 7.69 3dofA1 ASP 101 HA 0.05 0.07 0.42 -0.75 4.63 4.42 3dofA1 ASP 101 HB2 0.07 0.19 0.17 -0.04 2.71 3.10 3dofA1 ASP 101 HB3 0.08 -0.03 0.03 -0.04 2.70 2.74 3dofA1 CYS 102 H 0.11 0.33 -0.21 -0.55 8.50 8.18 3dofA1 CYS 102 HA 0.41 -0.03 0.43 -0.75 4.58 4.65 3dofA1 CYS 102 HB2 0.17 0.03 0.18 -0.04 2.97 3.31 3dofA1 CYS 102 HB3 0.18 0.12 0.07 -0.04 2.97 3.31 3dofA1 GLN 103 H 0.06 0.39 -0.23 -0.55 8.47 8.14 3dofA1 GLN 103 HA -0.08 0.11 0.47 -0.75 4.36 4.11 3dofA1 GLN 103 HB2 -0.01 -0.12 0.16 -0.04 2.15 2.15 3dofA1 GLN 103 HB3 -0.01 0.15 0.13 -0.04 2.02 2.25 3dofA1 GLN 103 HG2 -0.08 0.20 -0.10 -0.04 2.40 2.38 3dofA1 GLN 103 HG3 -0.04 -0.08 -0.12 -0.04 2.39 2.11 3dofA1 GLN 103 HE21 -0.04 -0.01 -0.11 -0.04 6.97 6.76 3dofA1 GLN 103 HE22 -0.07 0.14 -0.14 -0.04 7.69 7.59 3dofA1 ARG 104 H 0.02 0.28 -0.15 -0.55 8.46 8.05 3dofA1 ARG 104 HA -0.03 0.08 0.33 -0.75 4.34 3.97 3dofA1 ARG 104 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 3dofA1 ARG 104 HB3 0.01 0.04 0.14 -0.04 1.80 1.95 3dofA1 ARG 104 HG2 0.05 0.15 0.15 -0.04 1.67 1.98 3dofA1 ARG 104 HG3 0.03 0.03 -0.35 -0.04 1.67 1.34 3dofA1 ARG 104 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 3dofA1 ARG 104 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3dofA1 GLU 105 H 0.06 0.41 -0.15 -0.55 8.60 8.38 3dofA1 GLU 105 HA 0.07 0.07 0.31 -0.75 4.29 3.99 3dofA1 GLU 105 HB2 0.23 0.12 0.13 -0.04 2.09 2.54 3dofA1 GLU 105 HB3 0.48 0.01 -0.03 -0.04 1.99 2.41 3dofA1 GLU 105 HG2 0.41 -0.06 -0.03 -0.04 2.34 2.63 3dofA1 GLU 105 HG3 0.32 0.03 0.02 -0.04 2.34 2.67 3dofA1 LEU 106 H -0.27 0.37 -0.27 -0.55 8.37 7.66 3dofA1 LEU 106 HA -0.89 0.02 0.50 -0.75 4.35 3.22 3dofA1 LEU 106 HB2 -0.82 0.20 0.17 -0.04 1.64 1.14 3dofA1 LEU 106 HB3 -0.47 0.15 0.06 -0.04 1.64 1.34 3dofA1 LEU 106 HG -1.95 -0.09 -0.02 -0.04 1.64 -0.45 3dofA1 LEU 106 HD13 -0.57 0.01 -0.08 -0.04 0.93 0.25 3dofA1 LEU 106 HD23 -0.50 -0.00 -0.09 -0.04 0.89 0.26 3dofA1 GLN 107 H -0.18 0.59 -0.07 -0.55 8.47 8.26 3dofA1 GLN 107 HA -0.14 0.04 0.36 -0.75 4.36 3.86 3dofA1 GLN 107 HB2 -0.10 0.20 0.14 -0.04 2.15 2.34 3dofA1 GLN 107 HB3 -0.06 -0.00 -0.00 -0.04 2.02 1.91 3dofA1 GLN 107 HG2 -0.05 -0.03 -0.00 -0.04 2.40 2.27 3dofA1 GLN 107 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.31 3dofA1 GLN 107 HE21 -0.14 0.22 -0.02 -0.04 6.97 6.99 3dofA1 GLN 107 HE22 -0.11 -0.04 -0.01 -0.04 7.69 7.49 3dofA1 SER 108 H -0.07 0.28 -0.50 -0.55 8.46 7.62 3dofA1 SER 108 HA -0.00 0.11 0.61 -0.75 4.49 4.44 3dofA1 SER 108 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 3dofA1 SER 108 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 3dofA1 LEU 109 H -0.12 0.32 -0.34 -0.55 8.37 7.69 3dofA1 LEU 109 HA 0.02 0.08 0.59 -0.75 4.35 4.28 3dofA1 LEU 109 HB2 -0.27 0.14 0.16 -0.04 1.64 1.64 3dofA1 LEU 109 HB3 -0.21 -0.07 -0.07 -0.04 1.64 1.24 3dofA1 LEU 109 HG 0.03 0.32 0.05 -0.04 1.64 1.99 3dofA1 LEU 109 HD13 0.07 -0.04 -0.10 -0.04 0.93 0.82 3dofA1 LEU 109 HD23 0.42 -0.03 -0.10 -0.04 0.89 1.14 3dofA1 LEU 110 H -0.15 0.48 -0.06 -0.55 8.37 8.10 3dofA1 LEU 110 HA -0.16 0.04 0.26 -0.75 4.35 3.74 3dofA1 LEU 110 HB2 -0.04 0.10 0.00 -0.04 1.64 1.67 3dofA1 LEU 110 HB3 0.12 -0.06 0.03 -0.04 1.64 1.69 3dofA1 LEU 110 HG -0.24 0.20 0.00 -0.04 1.64 1.57 3dofA1 LEU 110 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 3dofA1 LEU 110 HD23 -0.26 -0.02 -0.07 -0.04 0.89 0.49 3dofA1 VAL 111 H -0.00 0.19 -0.86 -0.55 8.24 7.02 3dofA1 VAL 111 HA 0.04 0.13 0.84 -0.75 4.13 4.39 3dofA1 VAL 111 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 3dofA1 VAL 111 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3dofA1 VAL 111 HG23 0.00 0.07 0.06 -0.04 0.95 1.05 3dofA1 GLU 112 H 0.04 0.10 -0.19 -0.55 8.60 8.00 3dofA1 GLU 112 HA 0.08 0.31 1.00 -0.75 4.29 4.92 3dofA1 GLU 112 HB2 -0.08 0.13 0.06 -0.04 2.09 2.16 3dofA1 GLU 112 HB3 0.18 -0.15 0.08 -0.04 1.99 2.06 3dofA1 GLU 112 HG2 0.09 0.20 -0.16 -0.04 2.34 2.43 3dofA1 GLU 112 HG3 0.28 -0.09 0.04 -0.04 2.34 2.53 3dofA1 GLU 113 H 0.03 0.15 0.08 -0.55 8.60 8.31 3dofA1 GLU 113 HA 0.01 0.06 0.39 -0.75 4.29 4.00 3dofA1 GLU 113 HB2 0.03 0.03 -0.59 -0.04 2.09 1.51 3dofA1 GLU 113 HB3 0.02 0.07 -0.03 -0.04 1.99 2.02 3dofA1 GLU 113 HG2 0.00 0.01 0.06 -0.04 2.34 2.37 3dofA1 GLU 113 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 3dofA1 ARG 114 H 0.06 0.28 -1.00 -0.55 8.46 7.26 3dofA1 ARG 114 HA 0.03 0.18 0.77 -0.75 4.34 4.56 3dofA1 ARG 114 HB2 0.24 -0.01 -0.04 -0.04 1.90 2.05 3dofA1 ARG 114 HB3 0.11 -0.05 -0.08 -0.04 1.80 1.74 3dofA1 ARG 114 HG2 0.04 -0.01 -0.00 -0.04 1.67 1.66 3dofA1 ARG 114 HG3 0.07 0.11 -0.02 -0.04 1.67 1.79 3dofA1 ARG 114 HD2 0.04 -0.01 0.02 -0.04 3.22 3.23 3dofA1 ARG 114 HD3 0.16 0.02 0.04 -0.04 3.22 3.40 3dofA1 LEU 115 H -0.03 -0.10 -0.16 -0.55 8.37 7.53 3dofA1 LEU 115 HA -0.10 0.30 0.79 -0.75 4.35 4.59 3dofA1 LEU 115 HB2 -0.23 0.04 -0.03 -0.04 1.64 1.37 3dofA1 LEU 115 HB3 -0.24 0.03 0.05 -0.04 1.64 1.43 3dofA1 LEU 115 HG -0.78 -0.09 -0.20 -0.04 1.64 0.54 3dofA1 LEU 115 HD13 -1.05 0.02 -0.07 -0.04 0.93 -0.21 3dofA1 LEU 115 HD23 -0.37 0.04 -0.03 -0.04 0.89 0.49 3dofA1 ALA 116 H 0.02 0.01 -0.34 -0.55 8.40 7.54 3dofA1 ALA 116 HA 0.14 0.11 0.20 -0.75 4.34 4.04 3dofA1 ALA 116 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 3dofA1 GLY 117 H 0.02 -0.03 -0.65 -0.55 8.43 7.23 3dofA1 GLY 117 HA2 -0.03 0.15 0.67 -0.51 4.01 4.29 3dofA1 GLY 117 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.66 3dofA1 ALA 118 H 0.04 0.17 -0.09 -0.55 8.40 7.98 3dofA1 ALA 118 HA -0.00 0.25 0.24 -0.75 4.34 4.08 3dofA1 ALA 118 HB3 -0.05 -0.02 -0.17 -0.04 1.41 1.12 3dofA1 THR 119 H 0.01 0.26 0.34 -0.55 8.28 8.34 3dofA1 THR 119 HA 0.15 0.15 0.84 -0.75 4.39 4.77 3dofA1 THR 119 HB 0.00 -0.11 0.15 -0.04 4.32 4.32 3dofA1 THR 119 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 3dofA1 LEU 120 H 0.30 0.76 0.32 -0.55 8.37 9.20 3dofA1 LEU 120 HA 0.07 0.23 0.79 -0.75 4.35 4.69 3dofA1 LEU 120 HB2 -0.01 0.04 -0.05 -0.04 1.64 1.58 3dofA1 LEU 120 HB3 0.26 -0.01 0.05 -0.04 1.64 1.90 3dofA1 LEU 120 HG 0.03 -0.07 -0.34 -0.04 1.64 1.22 3dofA1 LEU 120 HD13 -0.10 0.03 -0.09 -0.04 0.93 0.74 3dofA1 LEU 120 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 3dofA1 LEU 121 H 0.08 0.65 0.37 -0.55 8.37 8.93 3dofA1 LEU 121 HA -0.00 0.19 1.01 -0.75 4.35 4.79 3dofA1 LEU 121 HB2 0.18 0.03 -0.07 -0.04 1.64 1.74 3dofA1 LEU 121 HB3 -0.04 -0.03 0.07 -0.04 1.64 1.60 3dofA1 LEU 121 HG -0.75 -0.05 -0.38 -0.04 1.64 0.42 3dofA1 LEU 121 HD13 -0.26 0.04 -0.07 -0.04 0.93 0.59 3dofA1 LEU 121 HD23 -0.24 -0.01 -0.26 -0.04 0.89 0.34 3dofA1 ILE 122 H -0.09 0.64 0.30 -0.55 8.25 8.55 3dofA1 ILE 122 HA 0.11 0.34 1.02 -0.75 4.18 4.90 3dofA1 ILE 122 HB 0.01 -0.12 0.14 -0.04 1.89 1.88 3dofA1 ILE 122 HG12 -0.05 0.03 -0.13 -0.04 1.49 1.30 3dofA1 ILE 122 HG13 0.02 -0.07 -0.41 -0.04 1.21 0.70 3dofA1 ILE 122 HG23 0.19 -0.01 -0.17 -0.04 0.93 0.89 3dofA1 ILE 122 HD13 -0.17 0.02 -0.21 -0.04 0.88 0.48 3dofA1 PHE 123 H 0.13 0.85 0.36 -0.55 8.34 9.12 3dofA1 PHE 123 HA 0.03 0.33 1.04 -0.75 4.62 5.26 3dofA1 PHE 123 HB2 -0.01 0.02 0.06 -0.04 3.15 3.18 3dofA1 PHE 123 HB3 -0.01 -0.12 0.01 -0.04 3.06 2.91 3dofA1 PHE 123 HD2 0.02 0.14 -0.06 -0.04 7.28 7.34 3dofA1 PHE 123 HE2 0.05 0.06 -0.10 -0.04 7.38 7.35 3dofA1 PHE 123 HZ 0.10 0.08 0.01 -0.04 7.32 7.47 3dofA1 ALA 124 H 0.19 0.42 0.02 -0.55 8.40 8.48 3dofA1 ALA 124 HA 0.08 0.09 0.62 -0.75 4.34 4.37 3dofA1 ALA 124 HB3 0.07 -0.01 0.07 -0.04 1.41 1.50 3dofA1 ASN 125 H 0.05 0.60 0.20 -0.55 8.53 8.84 3dofA1 ASN 125 HA -0.02 0.12 0.35 -0.75 4.76 4.45 3dofA1 ASN 125 HB2 -0.03 0.02 0.02 -0.04 2.88 2.84 3dofA1 ASN 125 HB3 -0.03 0.19 0.09 -0.04 2.79 3.01 3dofA1 ASN 125 HD21 -0.06 -0.17 0.12 -0.04 7.03 6.88 3dofA1 ASN 125 HD22 -0.05 0.43 0.19 -0.04 7.74 8.27 3dofA1 LYS 126 H -0.04 -0.05 0.30 -0.55 8.42 8.08 3dofA1 LYS 126 HA -0.02 -0.11 0.48 -0.75 4.32 3.91 3dofA1 LYS 126 HB2 -0.01 0.03 0.06 -0.04 1.87 1.92 3dofA1 LYS 126 HB3 -0.01 -0.01 0.21 -0.04 1.79 1.94 3dofA1 LYS 126 HG2 -0.02 -0.06 0.11 -0.04 1.46 1.45 3dofA1 LYS 126 HG3 -0.02 0.08 -0.03 -0.04 1.46 1.44 3dofA1 LYS 126 HD2 -0.02 0.20 -0.01 -0.04 1.69 1.81 3dofA1 LYS 126 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.50 3dofA1 LYS 126 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 3dofA1 LYS 126 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3dofA1 GLN 127 H -0.01 0.35 0.08 -0.55 8.47 8.34 3dofA1 GLN 127 HA 0.00 0.20 0.45 -0.75 4.36 4.26 3dofA1 GLN 127 HB2 -0.00 -0.08 -0.24 -0.04 2.15 1.78 3dofA1 GLN 127 HB3 0.00 0.02 -0.12 -0.04 2.02 1.88 3dofA1 GLN 127 HG2 0.02 0.34 0.07 -0.04 2.40 2.79 3dofA1 GLN 127 HG3 0.02 -0.19 -0.14 -0.04 2.39 2.05 3dofA1 GLN 127 HE21 0.02 0.27 0.04 -0.04 6.97 7.27 3dofA1 GLN 127 HE22 0.03 0.07 0.01 -0.04 7.69 7.75 3dofA1 ASP 128 H -0.01 -0.12 -0.14 -0.55 8.40 7.58 3dofA1 ASP 128 HA -0.01 0.15 0.45 -0.75 4.63 4.47 3dofA1 ASP 128 HB2 -0.01 0.08 0.02 -0.04 2.71 2.77 3dofA1 ASP 128 HB3 -0.01 -0.04 0.08 -0.04 2.70 2.69 3dofA1 LEU 129 H -0.00 0.14 -0.51 -0.55 8.37 7.45 3dofA1 LEU 129 HA -0.00 0.14 0.47 -0.75 4.35 4.20 3dofA1 LEU 129 HB2 -0.00 0.19 0.10 -0.04 1.64 1.89 3dofA1 LEU 129 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.51 3dofA1 LEU 129 HG -0.01 -0.12 0.01 -0.04 1.64 1.49 3dofA1 LEU 129 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 3dofA1 LEU 129 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 3dofA1 PRO 130 HA 0.00 0.15 0.44 -0.51 4.44 4.52 3dofA1 PRO 130 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 3dofA1 PRO 130 HB3 0.00 0.05 0.13 -0.04 2.02 2.16 3dofA1 PRO 130 HG2 0.00 -0.03 0.09 -0.04 2.03 2.05 3dofA1 PRO 130 HG3 -0.00 0.06 0.09 -0.04 2.03 2.14 3dofA1 PRO 130 HD2 -0.00 0.01 0.25 -0.04 3.68 3.89 3dofA1 PRO 130 HD3 -0.00 0.22 0.22 -0.04 3.65 4.05 3dofA1 GLY 131 H 0.00 0.01 -0.29 -0.55 8.43 7.60 3dofA1 GLY 131 HA2 0.00 0.14 0.52 -0.51 4.01 4.16 3dofA1 GLY 131 HA3 0.00 -0.05 0.28 -0.51 4.01 3.73 3dofA1 ALA 132 H 0.00 0.41 -0.49 -0.55 8.40 7.77 3dofA1 ALA 132 HA 0.01 0.04 0.20 -0.75 4.34 3.84 3dofA1 ALA 132 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 3dofA1 LEU 133 H 0.01 0.79 0.33 -0.55 8.37 8.96 3dofA1 LEU 133 HA 0.01 0.04 0.51 -0.75 4.35 4.15 3dofA1 LEU 133 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 3dofA1 LEU 133 HB3 0.02 -0.06 -0.09 -0.04 1.64 1.46 3dofA1 LEU 133 HG 0.01 0.11 0.07 -0.04 1.64 1.79 3dofA1 LEU 133 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 3dofA1 LEU 133 HD23 0.01 -0.02 0.03 -0.04 0.89 0.87 3dofA1 SER 134 H 0.01 0.10 0.16 -0.55 8.46 8.19 3dofA1 SER 134 HA 0.02 0.17 0.57 -0.75 4.49 4.49 3dofA1 SER 134 HB2 0.01 -0.05 0.10 -0.04 3.95 3.98 3dofA1 SER 134 HB3 0.01 0.16 0.13 -0.04 3.93 4.19 3dofA1 SER 135 H 0.02 0.22 0.18 -0.55 8.46 8.34 3dofA1 SER 135 HA 0.03 0.10 0.29 -0.75 4.49 4.16 3dofA1 SER 135 HB2 0.03 0.00 0.12 -0.04 3.95 4.06 3dofA1 SER 135 HB3 0.04 0.04 -0.02 -0.04 3.93 3.95 3dofA1 ASN 136 H 0.02 0.10 -0.22 -0.55 8.53 7.89 3dofA1 ASN 136 HA 0.03 0.11 0.50 -0.75 4.76 4.66 3dofA1 ASN 136 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 3dofA1 ASN 136 HB3 0.02 0.07 0.00 -0.04 2.79 2.84 3dofA1 ASN 136 HD21 0.02 0.05 0.01 -0.04 7.03 7.07 3dofA1 ASN 136 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 3dofA1 ALA 137 H 0.02 0.26 -0.18 -0.55 8.40 7.95 3dofA1 ALA 137 HA 0.01 0.08 0.60 -0.75 4.34 4.28 3dofA1 ALA 137 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3dofA1 ILE 138 H 0.02 0.36 -0.30 -0.55 8.25 7.78 3dofA1 ILE 138 HA 0.01 0.04 0.57 -0.75 4.18 4.05 3dofA1 ILE 138 HB 0.02 0.11 -0.01 -0.04 1.89 1.97 3dofA1 ILE 138 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 3dofA1 ILE 138 HG13 0.02 -0.04 -0.29 -0.04 1.21 0.86 3dofA1 ILE 138 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3dofA1 ILE 138 HD13 0.03 -0.01 -0.27 -0.04 0.88 0.59 3dofA1 ARG 139 H 0.00 0.08 -0.34 -0.55 8.46 7.65 3dofA1 ARG 139 HA -0.09 0.06 0.51 -0.75 4.34 4.07 3dofA1 ARG 139 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 3dofA1 ARG 139 HB3 0.03 0.12 0.21 -0.04 1.80 2.11 3dofA1 ARG 139 HG2 0.05 -0.04 -0.10 -0.04 1.67 1.55 3dofA1 ARG 139 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 3dofA1 ARG 139 HD2 0.13 -0.05 -0.02 -0.04 3.22 3.23 3dofA1 ARG 139 HD3 0.10 0.02 -0.02 -0.04 3.22 3.28 3dofA1 GLU 140 H -0.00 0.34 0.00 -0.55 8.60 8.40 3dofA1 GLU 140 HA -0.01 0.06 0.59 -0.75 4.29 4.17 3dofA1 GLU 140 HB2 0.00 -0.01 0.07 -0.04 2.09 2.10 3dofA1 GLU 140 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 3dofA1 GLU 140 HG2 0.00 0.01 0.17 -0.04 2.34 2.48 3dofA1 GLU 140 HG3 -0.00 0.04 -0.14 -0.04 2.34 2.19 3dofA1 VAL 141 H -0.01 0.20 -0.31 -0.55 8.24 7.57 3dofA1 VAL 141 HA -0.02 0.06 0.59 -0.75 4.13 4.01 3dofA1 VAL 141 HB 0.00 0.04 0.08 -0.04 2.12 2.20 3dofA1 VAL 141 HG13 0.01 -0.01 -0.04 -0.04 0.97 0.89 3dofA1 VAL 141 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 3dofA1 LEU 142 H -0.02 0.09 0.04 -0.55 8.37 7.92 3dofA1 LEU 142 HA -0.07 -0.10 0.29 -0.75 4.35 3.73 3dofA1 LEU 142 HB2 -0.14 0.26 0.10 -0.04 1.64 1.82 3dofA1 LEU 142 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.43 3dofA1 LEU 142 HG 0.00 0.06 -0.44 -0.04 1.64 1.22 3dofA1 LEU 142 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 3dofA1 LEU 142 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 3dofA1 GLU 143 H -0.07 0.05 -1.47 -0.55 8.60 6.56 3dofA1 GLU 143 HA -0.07 0.08 0.19 -0.75 4.29 3.73 3dofA1 GLU 143 HB2 -0.08 0.05 -0.07 -0.04 2.09 1.94 3dofA1 GLU 143 HB3 -0.06 0.06 0.13 -0.04 1.99 2.08 3dofA1 GLU 143 HG2 -0.03 0.06 0.03 -0.04 2.34 2.36 3dofA1 GLU 143 HG3 -0.04 -0.15 -0.13 -0.04 2.34 1.99 3dofA1 LEU 144 H -0.21 0.51 -0.07 -0.55 8.37 8.06 3dofA1 LEU 144 HA -0.55 0.04 0.13 -0.75 4.35 3.23 3dofA1 LEU 144 HB2 -0.47 0.00 0.17 -0.04 1.64 1.30 3dofA1 LEU 144 HB3 -1.54 -0.10 -0.08 -0.04 1.64 -0.12 3dofA1 LEU 144 HG -0.27 0.24 0.03 -0.04 1.64 1.60 3dofA1 LEU 144 HD13 -0.26 -0.07 -0.10 -0.04 0.93 0.46 3dofA1 LEU 144 HD23 -0.44 -0.01 -0.12 -0.04 0.89 0.28 3dofA1 ASP 145 H -0.08 0.06 -0.04 -0.55 8.40 7.79 3dofA1 ASP 145 HA 0.54 0.07 0.65 -0.75 4.63 5.14 3dofA1 ASP 145 HB2 0.20 -0.04 0.05 -0.04 2.71 2.87 3dofA1 ASP 145 HB3 0.46 -0.01 0.07 -0.04 2.70 3.19 3dofA1 SER 146 H 0.17 0.08 0.09 -0.55 8.46 8.26 3dofA1 SER 146 HA 0.07 -0.03 0.27 -0.75 4.49 4.04 3dofA1 SER 146 HB2 0.02 0.34 0.27 -0.04 3.95 4.54 3dofA1 SER 146 HB3 0.02 -0.05 0.20 -0.04 3.93 4.06 3dofA1 ILE 147 H 0.18 0.11 -0.16 -0.55 8.25 7.83 3dofA1 ILE 147 HA 0.04 0.16 0.85 -0.75 4.18 4.48 3dofA1 ILE 147 HB 0.04 -0.12 0.08 -0.04 1.89 1.85 3dofA1 ILE 147 HG12 -0.06 0.56 0.22 -0.04 1.49 2.17 3dofA1 ILE 147 HG13 0.28 -0.12 0.29 -0.04 1.21 1.62 3dofA1 ILE 147 HG23 -0.09 0.06 -0.14 -0.04 0.93 0.71 3dofA1 ILE 147 HD13 -0.21 -0.04 0.02 -0.04 0.88 0.61 3dofA1 ARG 148 H 0.05 0.22 -0.04 -0.55 8.46 8.14 3dofA1 ARG 148 HA 0.09 0.14 0.48 -0.75 4.34 4.29 3dofA1 ARG 148 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 3dofA1 ARG 148 HB3 0.03 0.04 0.17 -0.04 1.80 2.00 3dofA1 ARG 148 HG2 0.03 0.01 -0.00 -0.04 1.67 1.66 3dofA1 ARG 148 HG3 0.06 -0.03 -0.11 -0.04 1.67 1.55 3dofA1 ARG 148 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3dofA1 ARG 148 HD3 0.04 0.00 -0.16 -0.04 3.22 3.06 3dofA1 SER 149 H 0.11 0.09 -0.80 -0.55 8.46 7.31 3dofA1 SER 149 HA -0.09 0.15 0.68 -0.75 4.49 4.48 3dofA1 SER 149 HB2 0.27 -0.05 0.07 -0.04 3.95 4.20 3dofA1 SER 149 HB3 -0.10 0.13 0.03 -0.04 3.93 3.94 3dofA1 HIS 150 H 0.27 0.12 0.09 -0.55 8.41 8.35 3dofA1 HIS 150 HA 0.09 0.28 0.89 -0.75 4.63 5.14 3dofA1 HIS 150 HB2 0.15 -0.10 -0.06 -0.04 3.26 3.21 3dofA1 HIS 150 HB3 0.11 0.12 0.10 -0.04 3.20 3.50 3dofA1 HIS 150 HD2 0.00 -0.14 -0.06 -0.04 6.97 6.73 3dofA1 HIS 150 HE1 -0.05 -0.08 -0.28 -0.04 7.75 7.29 3dofA1 HIS 151 H 0.29 0.24 0.18 -0.55 8.41 8.58 3dofA1 HIS 151 HA 0.10 0.09 0.77 -0.75 4.63 4.84 3dofA1 HIS 151 HB2 0.11 0.02 0.21 -0.04 3.26 3.56 3dofA1 HIS 151 HB3 0.18 -0.01 0.01 -0.04 3.20 3.33 3dofA1 HIS 151 HD2 0.04 0.02 -0.19 -0.04 6.97 6.79 3dofA1 HIS 151 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 3dofA1 TRP 152 H -0.13 0.19 0.22 -0.55 7.97 7.70 3dofA1 TRP 152 HA 0.22 0.41 1.11 -0.75 4.62 5.61 3dofA1 TRP 152 HB2 -0.03 -0.04 0.03 -0.04 3.23 3.14 3dofA1 TRP 152 HB3 0.06 -0.00 -0.24 -0.04 3.23 3.01 3dofA1 TRP 152 HD1 0.06 0.18 0.01 -0.04 7.22 7.43 3dofA1 TRP 152 HE1 0.00 -0.05 0.08 -0.04 10.20 10.20 3dofA1 TRP 152 HE3 -0.15 -0.03 -0.48 -0.04 7.59 6.89 3dofA1 TRP 152 HZ2 -0.03 -0.11 -0.11 -0.04 7.44 7.16 3dofA1 TRP 152 HZ3 -0.10 -0.12 -0.09 -0.04 7.13 6.77 3dofA1 TRP 152 HH2 -0.05 -0.05 -0.08 -0.04 7.19 6.97 3dofA1 CYS 153 H 0.02 0.52 0.33 -0.55 8.50 8.82 3dofA1 CYS 153 HA -0.33 0.06 0.65 -0.75 4.58 4.21 3dofA1 CYS 153 HB2 -2.23 0.08 -0.10 -0.04 2.97 0.68 3dofA1 CYS 153 HB3 -1.77 -0.03 0.03 -0.04 2.97 1.16 3dofA1 ILE 154 H 0.04 0.14 0.15 -0.55 8.25 8.04 3dofA1 ILE 154 HA 0.00 0.21 0.95 -0.75 4.18 4.60 3dofA1 ILE 154 HB 0.17 0.04 0.02 -0.04 1.89 2.08 3dofA1 ILE 154 HG12 0.05 -0.12 -0.09 -0.04 1.49 1.29 3dofA1 ILE 154 HG13 0.03 0.06 0.01 -0.04 1.21 1.27 3dofA1 ILE 154 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 3dofA1 ILE 154 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 3dofA1 GLN 155 H 0.04 0.40 0.19 -0.55 8.47 8.55 3dofA1 GLN 155 HA 0.05 0.09 0.70 -0.75 4.36 4.45 3dofA1 GLN 155 HB2 -0.04 0.06 -0.30 -0.04 2.15 1.83 3dofA1 GLN 155 HB3 0.15 -0.02 0.05 -0.04 2.02 2.16 3dofA1 GLN 155 HG2 0.33 -0.04 -0.10 -0.04 2.40 2.54 3dofA1 GLN 155 HG3 0.29 0.02 -0.26 -0.04 2.39 2.40 3dofA1 GLN 155 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3dofA1 GLN 155 HE22 -0.01 0.02 -0.16 -0.04 7.69 7.50 3dofA1 GLY 156 H 0.07 0.14 0.09 -0.55 8.43 8.18 3dofA1 GLY 156 HA2 0.08 0.13 0.71 -0.51 4.01 4.43 3dofA1 GLY 156 HA3 0.05 -0.00 0.37 -0.51 4.01 3.92 3dofA1 CYS 157 H 0.04 0.47 0.06 -0.55 8.50 8.53 3dofA1 CYS 157 HA -0.01 0.20 0.75 -0.75 4.58 4.77 3dofA1 CYS 157 HB2 -0.16 0.15 -0.11 -0.04 2.97 2.81 3dofA1 CYS 157 HB3 -0.02 0.13 -0.48 -0.04 2.97 2.55 3dofA1 SER 158 H -0.06 0.54 0.18 -0.55 8.46 8.59 3dofA1 SER 158 HA -0.05 -0.07 0.92 -0.75 4.49 4.54 3dofA1 SER 158 HB2 -0.02 0.07 0.04 -0.04 3.95 4.00 3dofA1 SER 158 HB3 -0.03 0.06 0.21 -0.04 3.93 4.12 3dofA1 ALA 159 H -0.07 0.10 0.15 -0.55 8.40 8.03 3dofA1 ALA 159 HA -0.10 0.20 0.41 -0.75 4.34 4.09 3dofA1 ALA 159 HB3 -0.08 0.04 -0.02 -0.04 1.41 1.30 3dofA1 VAL 160 H -0.04 -0.07 -0.09 -0.55 8.24 7.48 3dofA1 VAL 160 HA -0.03 0.17 0.56 -0.75 4.13 4.08 3dofA1 VAL 160 HB -0.03 -0.12 0.10 -0.04 2.12 2.03 3dofA1 VAL 160 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 3dofA1 VAL 160 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.91 3dofA1 THR 161 H -0.03 -0.07 -0.10 -0.55 8.28 7.52 3dofA1 THR 161 HA -0.03 0.20 0.55 -0.75 4.39 4.36 3dofA1 THR 161 HB -0.03 0.08 0.06 -0.04 4.32 4.39 3dofA1 THR 161 HG23 -0.02 0.00 0.00 -0.04 1.22 1.17 3dofA1 GLY 162 H -0.06 0.03 -0.37 -0.55 8.43 7.49 3dofA1 GLY 162 HA2 -0.08 0.03 0.28 -0.51 4.01 3.74 3dofA1 GLY 162 HA3 -0.08 0.18 0.51 -0.51 4.01 4.12 3dofA1 GLU 163 H -0.05 0.19 0.06 -0.55 8.60 8.25 3dofA1 GLU 163 HA -0.03 0.17 0.67 -0.75 4.29 4.34 3dofA1 GLU 163 HB2 -0.03 0.04 0.01 -0.04 2.09 2.07 3dofA1 GLU 163 HB3 -0.02 -0.16 0.11 -0.04 1.99 1.88 3dofA1 GLU 163 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 3dofA1 GLU 163 HG3 -0.01 0.07 0.03 -0.04 2.34 2.38 3dofA1 ASN 164 H -0.00 0.22 0.19 -0.55 8.53 8.39 3dofA1 ASN 164 HA 0.05 0.03 0.33 -0.75 4.76 4.41 3dofA1 ASN 164 HB2 0.02 0.11 -0.02 -0.04 2.88 2.95 3dofA1 ASN 164 HB3 0.09 0.00 0.08 -0.04 2.79 2.92 3dofA1 ASN 164 HD21 0.02 -0.03 -0.03 -0.04 7.03 6.95 3dofA1 ASN 164 HD22 0.03 0.28 0.02 -0.04 7.74 8.03 3dofA1 LEU 165 H -0.04 0.19 -0.66 -0.55 8.37 7.32 3dofA1 LEU 165 HA -0.13 0.10 0.42 -0.75 4.35 3.98 3dofA1 LEU 165 HB2 -0.09 0.10 -0.04 -0.04 1.64 1.57 3dofA1 LEU 165 HB3 0.08 0.04 -0.08 -0.04 1.64 1.64 3dofA1 LEU 165 HG -0.15 -0.04 -0.32 -0.04 1.64 1.09 3dofA1 LEU 165 HD13 -0.06 0.04 -0.02 -0.04 0.93 0.85 3dofA1 LEU 165 HD23 -0.49 -0.03 -0.18 -0.04 0.89 0.15 3dofA1 LEU 166 H 0.02 0.09 -0.10 -0.55 8.37 7.84 3dofA1 LEU 166 HA 0.13 0.12 0.50 -0.75 4.35 4.35 3dofA1 LEU 166 HB2 -0.05 0.06 0.10 -0.04 1.64 1.71 3dofA1 LEU 166 HB3 0.04 0.03 0.06 -0.04 1.64 1.74 3dofA1 LEU 166 HG 0.13 -0.06 -0.07 -0.04 1.64 1.60 3dofA1 LEU 166 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 3dofA1 LEU 166 HD23 0.06 0.02 -0.01 -0.04 0.89 0.92 3dofA1 PRO 167 HA 0.14 0.07 0.34 -0.51 4.44 4.48 3dofA1 PRO 167 HB2 0.12 0.13 -0.07 -0.04 2.28 2.42 3dofA1 PRO 167 HB3 0.09 0.07 0.05 -0.04 2.02 2.18 3dofA1 PRO 167 HG2 0.06 0.00 0.07 -0.04 2.03 2.13 3dofA1 PRO 167 HG3 0.07 0.09 0.06 -0.04 2.03 2.20 3dofA1 PRO 167 HD2 0.08 -0.15 -0.23 -0.04 3.68 3.34 3dofA1 PRO 167 HD3 0.06 0.14 0.09 -0.04 3.65 3.90 3dofA1 GLY 168 H 0.27 0.19 -0.82 -0.55 8.43 7.53 3dofA1 GLY 168 HA2 0.13 0.11 0.47 -0.51 4.01 4.21 3dofA1 GLY 168 HA3 0.20 0.09 0.15 -0.51 4.01 3.94 3dofA1 ILE 169 H 0.30 0.39 0.03 -0.55 8.25 8.42 3dofA1 ILE 169 HA 0.12 0.04 0.41 -0.75 4.18 4.00 3dofA1 ILE 169 HB 0.20 0.04 0.11 -0.04 1.89 2.20 3dofA1 ILE 169 HG12 0.39 0.22 0.09 -0.04 1.49 2.15 3dofA1 ILE 169 HG13 0.08 0.01 -0.05 -0.04 1.21 1.21 3dofA1 ILE 169 HG23 -0.03 -0.00 -0.14 -0.04 0.93 0.72 3dofA1 ILE 169 HD13 0.08 -0.02 -0.11 -0.04 0.88 0.80 3dofA1 ASP 170 H 0.20 0.77 -0.10 -0.55 8.40 8.71 3dofA1 ASP 170 HA 0.20 0.03 0.38 -0.75 4.63 4.49 3dofA1 ASP 170 HB2 0.18 0.05 -0.05 -0.04 2.71 2.85 3dofA1 ASP 170 HB3 0.16 0.01 -0.12 -0.04 2.70 2.70 3dofA1 TRP 171 H 0.33 0.30 -0.45 -0.55 7.97 7.60 3dofA1 TRP 171 HA 0.02 0.02 0.47 -0.75 4.62 4.38 3dofA1 TRP 171 HB2 0.02 0.03 0.11 -0.04 3.23 3.35 3dofA1 TRP 171 HB3 0.01 0.15 0.14 -0.04 3.23 3.49 3dofA1 TRP 171 HD1 -0.02 -0.02 -0.00 -0.04 7.22 7.14 3dofA1 TRP 171 HE1 -0.07 0.01 -0.06 -0.04 10.20 10.04 3dofA1 TRP 171 HE3 -0.03 0.10 -0.19 -0.04 7.59 7.43 3dofA1 TRP 171 HZ2 -0.08 0.02 -0.21 -0.04 7.44 7.13 3dofA1 TRP 171 HZ3 0.01 0.02 -0.31 -0.04 7.13 6.80 3dofA1 TRP 171 HH2 0.06 0.09 -0.41 -0.04 7.19 6.90 3dofA1 LEU 172 H 0.26 0.46 -0.22 -0.55 8.37 8.32 3dofA1 LEU 172 HA -0.42 0.02 0.24 -0.75 4.35 3.44 3dofA1 LEU 172 HB2 0.19 0.09 0.07 -0.04 1.64 1.94 3dofA1 LEU 172 HB3 -0.00 0.09 0.08 -0.04 1.64 1.77 3dofA1 LEU 172 HG -0.08 -0.02 -0.14 -0.04 1.64 1.36 3dofA1 LEU 172 HD13 0.14 0.01 -0.14 -0.04 0.93 0.90 3dofA1 LEU 172 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 3dofA1 LEU 173 H -0.10 0.48 -0.22 -0.55 8.37 7.98 3dofA1 LEU 173 HA -0.32 0.01 0.42 -0.75 4.35 3.70 3dofA1 LEU 173 HB2 -0.07 0.09 0.07 -0.04 1.64 1.68 3dofA1 LEU 173 HB3 -0.33 -0.02 0.00 -0.04 1.64 1.25 3dofA1 LEU 173 HG -0.07 0.23 0.04 -0.04 1.64 1.80 3dofA1 LEU 173 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 3dofA1 LEU 173 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.19 3dofA1 ASP 174 H -0.18 0.40 -0.17 -0.55 8.40 7.91 3dofA1 ASP 174 HA -0.11 -0.02 0.40 -0.75 4.63 4.14 3dofA1 ASP 174 HB2 -0.37 0.22 0.16 -0.04 2.71 2.67 3dofA1 ASP 174 HB3 -0.17 -0.05 0.02 -0.04 2.70 2.46 3dofA1 ASP 175 H -0.63 0.43 -0.39 -0.55 8.40 7.26 3dofA1 ASP 175 HA -0.27 0.03 0.50 -0.75 4.63 4.14 3dofA1 ASP 175 HB2 -1.32 0.01 0.02 -0.04 2.71 1.38 3dofA1 ASP 175 HB3 -0.65 0.11 0.11 -0.04 2.70 2.24 3dofA1 ILE 176 H -0.28 0.64 0.15 -0.55 8.25 8.21 3dofA1 ILE 176 HA -0.10 0.08 0.46 -0.75 4.18 3.86 3dofA1 ILE 176 HB -0.21 -0.04 0.16 -0.04 1.89 1.75 3dofA1 ILE 176 HG12 -0.10 0.11 0.09 -0.04 1.49 1.56 3dofA1 ILE 176 HG13 -0.18 0.07 0.12 -0.04 1.21 1.18 3dofA1 ILE 176 HG23 -0.07 -0.00 -0.09 -0.04 0.93 0.73 3dofA1 ILE 176 HD13 -0.12 -0.06 -0.16 -0.04 0.88 0.50 3dofA1 SER 177 H -0.10 0.82 0.07 -0.55 8.46 8.70 3dofA1 SER 177 HA 0.13 0.04 0.44 -0.75 4.49 4.35 3dofA1 SER 177 HB2 0.21 -0.05 0.03 -0.04 3.95 4.10 3dofA1 SER 177 HB3 0.28 -0.01 0.08 -0.04 3.93 4.24 3dofA1 SER 178 H -0.05 0.46 -0.28 -0.55 8.46 8.05 3dofA1 SER 178 HA 0.05 -0.04 0.54 -0.75 4.49 4.29 3dofA1 SER 178 HB2 -0.08 0.16 0.23 -0.04 3.95 4.22 3dofA1 SER 178 HB3 -0.05 0.11 0.15 -0.04 3.93 4.10 3dofA1 ARG 179 H -0.02 0.46 -0.32 -0.55 8.46 8.03 3dofA1 ARG 179 HA 0.01 0.02 0.66 -0.75 4.34 4.28 3dofA1 ARG 179 HB2 -0.06 0.12 0.19 -0.04 1.90 2.11 3dofA1 ARG 179 HB3 -0.03 0.16 0.18 -0.04 1.80 2.06 3dofA1 ARG 179 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.57 3dofA1 ARG 179 HG3 -0.09 -0.06 0.09 -0.04 1.67 1.58 3dofA1 ARG 179 HD2 -0.10 0.01 0.05 -0.04 3.22 3.14 3dofA1 ARG 179 HD3 -0.12 -0.02 0.04 -0.04 3.22 3.08 3dofA1 ILE 180 H 0.06 0.40 -0.10 -0.55 8.25 8.06 3dofA1 ILE 180 HA 0.04 0.07 0.65 -0.75 4.18 4.18 3dofA1 ILE 180 HB 0.10 0.07 0.16 -0.04 1.89 2.18 3dofA1 ILE 180 HG12 0.03 -0.02 0.03 -0.04 1.49 1.50 3dofA1 ILE 180 HG13 0.03 0.19 0.08 -0.04 1.21 1.47 3dofA1 ILE 180 HG23 0.05 -0.01 0.06 -0.04 0.93 0.99 3dofA1 ILE 180 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 3dofA1 PHE 181 H 0.21 0.42 -0.13 -0.55 8.34 8.28 3dofA1 PHE 181 HA 0.03 0.02 0.55 -0.75 4.62 4.46 3dofA1 PHE 181 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 3dofA1 PHE 181 HB3 0.01 0.17 0.21 -0.04 3.06 3.40 3dofA1 PHE 181 HD2 0.01 0.03 -0.03 -0.04 7.28 7.24 3dofA1 PHE 181 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 3dofA1 PHE 181 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 3dofA1 THR 182 H 0.18 0.43 -0.16 -0.55 8.28 8.19 3dofA1 THR 182 HA 0.01 -0.03 0.33 -0.75 4.39 3.94 3dofA1 THR 182 HB 0.05 0.13 0.02 -0.04 4.32 4.48 3dofA1 THR 182 HG23 0.05 -0.02 0.06 -0.04 1.22 1.27 3dofA1 ALA 183 H 0.03 0.16 -0.72 -0.55 8.40 7.32 3dofA1 ALA 183 HA 0.02 0.05 0.53 -0.75 4.34 4.19 3dofA1 ALA 183 HB3 0.00 0.08 0.15 -0.04 1.41 1.61 3dofA1 ASP 184 H -0.01 0.48 0.04 -0.55 8.40 8.36 3dofA1 ASP 184 HA 0.18 -0.00 0.45 -0.75 4.63 4.50 3dofA1 ASP 184 HB2 -0.11 0.13 0.22 -0.04 2.71 2.91 3dofA1 ASP 184 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 3dofA1 LEU 185 H -0.16 0.62 -0.05 -0.55 8.37 8.22 3dofA1 LEU 185 HA -0.03 -0.02 0.33 -0.75 4.35 3.88 3dofA1 LEU 185 HB2 -0.33 0.16 0.05 -0.04 1.64 1.48 3dofA1 LEU 185 HB3 -0.09 0.05 0.03 -0.04 1.64 1.59 3dofA1 LEU 185 HG -0.26 -0.01 -0.02 -0.04 1.64 1.31 3dofA1 LEU 185 HD13 -0.37 -0.01 -0.01 -0.04 0.93 0.50 3dofA1 LEU 185 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 3dofA1 GLU 186 H 0.04 0.52 -0.24 -0.55 8.60 8.37 3dofA1 GLU 186 HA 0.16 0.04 0.44 -0.75 4.29 4.18 3dofA1 GLU 186 HB2 0.06 0.24 0.15 -0.04 2.09 2.50 3dofA1 GLU 186 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 3dofA1 GLU 186 HG2 0.08 -0.04 0.01 -0.04 2.34 2.35 3dofA1 GLU 186 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 3dofA1 HIS 187 H 0.20 0.41 -0.26 -0.55 8.41 8.21 3dofA1 HIS 187 HA 0.02 0.01 0.51 -0.75 4.63 4.42 3dofA1 HIS 187 HB2 -0.02 0.09 0.11 -0.04 3.26 3.40 3dofA1 HIS 187 HB3 0.01 0.01 0.29 -0.04 3.20 3.46 3dofA1 HIS 187 HD2 -1.15 -0.03 -0.01 -0.04 6.97 5.73 3dofA1 HIS 187 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 3dofA1 HIS 188 H 0.32 0.55 0.12 -0.55 8.41 8.85 3dofA1 HIS 188 HA -0.17 0.01 0.29 -0.75 4.63 4.00 3dofA1 HIS 188 HB2 0.01 0.09 0.09 -0.04 3.26 3.41 3dofA1 HIS 188 HB3 -0.13 -0.04 0.03 -0.04 3.20 3.02 3dofA1 HIS 188 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 3dofA1 HIS 188 HE1 0.06 -0.02 0.04 -0.04 7.75 7.79 3dofA1 HIS 189 H 0.28 0.34 -0.38 -0.55 8.41 8.10 3dofA1 HIS 189 HA -0.10 0.04 0.54 -0.75 4.63 4.35 3dofA1 HIS 189 HB2 -0.06 0.15 0.09 -0.04 3.26 3.40 3dofA1 HIS 189 HB3 -0.20 -0.08 0.16 -0.04 3.20 3.04 3dofA1 HIS 189 HD2 -0.06 -0.04 0.03 -0.04 6.97 6.85 3dofA1 HIS 189 HE1 -0.06 -0.07 -0.00 -0.04 7.75 7.58 3dofA1 HIS 190 H -0.01 0.44 -0.65 -0.55 8.41 7.64 3dofA1 HIS 190 HA -0.02 0.07 0.46 -0.75 4.63 4.38 3dofA1 HIS 190 HB2 -0.03 0.26 0.12 -0.04 3.26 3.57 3dofA1 HIS 190 HB3 -0.03 -0.12 0.10 -0.04 3.20 3.10 3dofA1 HIS 190 HD2 -0.00 -0.08 0.08 -0.04 6.97 6.91 3dofA1 HIS 190 HE1 0.01 -0.09 -0.02 -0.04 7.75 7.61