============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 2 1.000 -2.147 -65.413 5.507 -99.200 -91.000 PHE 8 1.000 -3.346 -70.985 15.173 -99.200 -91.000 TRP 13 1.040 -14.279 -78.712 14.791 -99.200 -91.000 TRP6 13 1.020 -14.786 -76.483 15.384 -99.200 -91.000 TRP 20 1.040 -16.515 -73.490 2.713 -99.200 -91.000 TRP6 20 1.020 -16.413 -71.917 0.940 -99.200 -91.000 TYR 21 0.840 -13.963 -69.649 6.556 -99.200 -91.000 TYR 23 0.840 -17.550 -68.294 16.259 -99.200 -91.000 HIS 24 0.900 -17.667 -77.873 20.594 -99.200 -91.000 HIS 25 0.900 -22.263 -73.475 22.373 -99.200 -91.000 TYR 33 0.840 -19.277 -79.251 16.229 -99.200 -91.000 PHE 62 1.000 -19.036 -69.584 -36.537 -99.200 -91.000 PHE 69 1.000 -4.254 -76.095 -46.280 -99.200 -91.000 HIS 71 0.900 -1.443 -83.547 -55.752 -99.200 -91.000 PHE 87 1.000 -3.280 -69.885 -32.102 -99.200 -91.000 TRP 91 1.040 -5.465 -71.046 -25.875 -99.200 -91.000 TRP6 91 1.020 -6.175 -69.465 -24.273 -99.200 -91.000 TYR 93 0.840 4.061 -73.505 -19.118 -99.200 -91.000 TYR 109 0.840 -10.589 -65.973 0.549 -99.200 -91.000 HIS 110 0.900 -11.485 -71.367 1.697 -99.200 -91.000 TYR 118 0.840 -6.799 -68.223 17.996 -99.200 -91.000 PHE 137 1.000 -9.431 -67.599 22.115 -99.200 -91.000 PHE 139 1.000 -15.256 -67.387 27.260 -99.200 -91.000 TYR 140 0.840 -8.064 -67.355 33.193 -99.200 -91.000 HIS 141 0.900 -16.304 -64.541 31.739 -99.200 -91.000 TYR 156 0.840 -15.963 -60.875 26.555 -99.200 -91.000 TYR 158 0.840 -10.853 -57.048 29.650 -99.200 -91.000 TYR 161 0.840 -19.037 -61.314 31.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m6sH1 LEU 2 HA 0.05 -0.10 0.25 -0.75 4.35 3.79 3m6sH1 LEU 2 HB2 -0.03 0.04 0.05 -0.04 1.64 1.67 3m6sH1 LEU 2 HB3 -0.07 0.04 0.01 -0.04 1.64 1.58 3m6sH1 LEU 2 HG -0.01 -0.35 -0.06 -0.04 1.64 1.19 3m6sH1 LEU 2 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 3m6sH1 LEU 2 HD23 -0.03 0.04 -0.05 -0.04 0.89 0.82 3m6sH1 PHE 3 H 0.20 0.00 0.12 -0.55 8.34 8.10 3m6sH1 PHE 3 HA 0.00 0.29 0.69 -0.75 4.62 4.85 3m6sH1 PHE 3 HB2 -0.05 -0.12 -0.11 -0.04 3.15 2.84 3m6sH1 PHE 3 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 3m6sH1 PHE 3 HD2 -0.02 -0.03 0.01 -0.04 7.28 7.20 3m6sH1 PHE 3 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3m6sH1 PHE 3 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 3m6sH1 GLY 4 H 0.04 0.05 -0.05 -0.55 8.43 7.92 3m6sH1 GLY 4 HA2 0.01 0.09 0.20 -0.51 4.01 3.80 3m6sH1 GLY 4 HA3 0.10 0.16 0.32 -0.51 4.01 4.08 3m6sH1 ALA 5 H -0.08 -0.01 -0.18 -0.55 8.40 7.58 3m6sH1 ALA 5 HA -1.15 0.05 0.79 -0.75 4.34 3.27 3m6sH1 ALA 5 HB3 -0.34 0.03 0.05 -0.04 1.41 1.11 3m6sH1 ILE 6 H -0.19 0.04 0.12 -0.55 8.25 7.67 3m6sH1 ILE 6 HA -0.23 0.13 0.46 -0.75 4.18 3.80 3m6sH1 ILE 6 HB -0.10 -0.04 0.12 -0.04 1.89 1.83 3m6sH1 ILE 6 HG12 -0.17 0.06 0.02 -0.04 1.49 1.36 3m6sH1 ILE 6 HG13 -0.16 -0.10 0.08 -0.04 1.21 0.99 3m6sH1 ILE 6 HG23 -0.12 0.02 -0.16 -0.04 0.93 0.64 3m6sH1 ILE 6 HD13 -0.07 0.02 -0.13 -0.04 0.88 0.65 3m6sH1 ALA 7 H -0.16 0.21 0.10 -0.55 8.40 8.00 3m6sH1 ALA 7 HA -0.10 0.14 0.25 -0.75 4.34 3.87 3m6sH1 ALA 7 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 3m6sH1 GLY 8 H -0.21 0.37 -0.56 -0.55 8.43 7.48 3m6sH1 GLY 8 HA2 -0.06 0.18 0.69 -0.51 4.01 4.31 3m6sH1 GLY 8 HA3 -0.13 0.03 -0.08 -0.51 4.01 3.32 3m6sH1 PHE 9 H -0.29 0.47 0.30 -0.55 8.34 8.27 3m6sH1 PHE 9 HA -0.09 0.16 0.72 -0.75 4.62 4.66 3m6sH1 PHE 9 HB2 -0.13 -0.11 0.20 -0.04 3.15 3.07 3m6sH1 PHE 9 HB3 -0.10 0.08 0.14 -0.04 3.06 3.14 3m6sH1 PHE 9 HD2 -0.22 -0.02 -0.05 -0.04 7.28 6.95 3m6sH1 PHE 9 HE2 -0.61 0.02 -0.07 -0.04 7.38 6.68 3m6sH1 PHE 9 HZ -0.35 0.00 -0.00 -0.04 7.32 6.93 3m6sH1 ILE 10 H -0.63 0.38 -0.02 -0.55 8.25 7.44 3m6sH1 ILE 10 HA -0.14 0.12 0.76 -0.75 4.18 4.16 3m6sH1 ILE 10 HB -0.43 -0.01 0.07 -0.04 1.89 1.48 3m6sH1 ILE 10 HG12 -0.19 0.00 -0.34 -0.04 1.49 0.93 3m6sH1 ILE 10 HG13 -0.98 -0.09 -0.15 -0.04 1.21 -0.05 3m6sH1 ILE 10 HG23 -0.27 0.05 -0.07 -0.04 0.93 0.60 3m6sH1 ILE 10 HD13 -0.24 0.00 -0.05 -0.04 0.88 0.55 3m6sH1 GLU 11 H -0.07 0.19 -0.08 -0.55 8.60 8.09 3m6sH1 GLU 11 HA -0.10 0.03 -0.08 -0.75 4.29 3.38 3m6sH1 GLU 11 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.04 3m6sH1 GLU 11 HB3 -0.04 0.15 -0.02 -0.04 1.99 2.04 3m6sH1 GLU 11 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.30 3m6sH1 GLU 11 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.19 3m6sH1 GLY 12 H -0.12 0.16 -0.21 -0.55 8.43 7.72 3m6sH1 GLY 12 HA2 -0.08 0.15 0.90 -0.51 4.01 4.47 3m6sH1 GLY 12 HA3 -0.04 0.04 0.26 -0.51 4.01 3.76 3m6sH1 GLY 13 H -0.08 0.12 0.14 -0.55 8.43 8.06 3m6sH1 GLY 13 HA2 -0.32 0.16 0.72 -0.51 4.01 4.06 3m6sH1 GLY 13 HA3 -0.12 0.04 0.30 -0.51 4.01 3.72 3m6sH1 TRP 14 H -0.02 0.24 0.09 -0.55 7.97 7.73 3m6sH1 TRP 14 HA -0.06 0.22 1.02 -0.75 4.62 5.05 3m6sH1 TRP 14 HB2 -0.09 0.05 0.14 -0.04 3.23 3.30 3m6sH1 TRP 14 HB3 -0.30 -0.16 -0.02 -0.04 3.23 2.71 3m6sH1 TRP 14 HD1 0.02 0.12 -0.22 -0.04 7.22 7.10 3m6sH1 TRP 14 HE1 0.04 0.05 -0.11 -0.04 10.20 10.14 3m6sH1 TRP 14 HE3 0.13 -0.06 -0.16 -0.04 7.59 7.46 3m6sH1 TRP 14 HZ2 0.11 0.08 -0.04 -0.04 7.44 7.55 3m6sH1 TRP 14 HZ3 0.18 -0.07 -0.58 -0.04 7.13 6.61 3m6sH1 TRP 14 HH2 0.19 -0.03 -0.05 -0.04 7.19 7.27 3m6sH1 THR 15 H 0.08 0.24 0.08 -0.55 8.28 8.13 3m6sH1 THR 15 HA 0.00 0.17 0.48 -0.75 4.39 4.28 3m6sH1 THR 15 HB -0.01 0.04 0.07 -0.04 4.32 4.38 3m6sH1 THR 15 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 3m6sH1 GLY 16 H -0.17 -0.02 -0.33 -0.55 8.43 7.36 3m6sH1 GLY 16 HA2 -0.20 0.12 0.37 -0.51 4.01 3.78 3m6sH1 GLY 16 HA3 -0.67 -0.00 0.20 -0.51 4.01 3.03 3m6sH1 MET 17 H -0.24 0.23 -0.37 -0.55 8.47 7.54 3m6sH1 MET 17 HA -0.12 0.05 0.74 -0.75 4.52 4.43 3m6sH1 MET 17 HB2 0.11 -0.03 -0.08 -0.04 2.15 2.10 3m6sH1 MET 17 HB3 0.18 0.13 0.06 -0.04 2.03 2.35 3m6sH1 MET 17 HG2 0.10 0.03 -0.39 -0.04 2.63 2.33 3m6sH1 MET 17 HG3 0.14 -0.09 -0.24 -0.04 2.56 2.33 3m6sH1 MET 17 HE3 0.23 0.01 -0.26 -0.04 2.10 2.04 3m6sH1 VAL 18 H -0.02 0.12 0.11 -0.55 8.24 7.89 3m6sH1 VAL 18 HA -0.02 0.28 0.60 -0.75 4.13 4.23 3m6sH1 VAL 18 HB -0.02 -0.00 0.07 -0.04 2.12 2.13 3m6sH1 VAL 18 HG13 -0.04 0.03 -0.16 -0.04 0.97 0.76 3m6sH1 VAL 18 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.85 3m6sH1 ASP 19 H 0.01 -0.01 -0.04 -0.55 8.40 7.81 3m6sH1 ASP 19 HA -0.04 0.29 0.83 -0.75 4.63 4.96 3m6sH1 ASP 19 HB2 -0.01 0.03 0.18 -0.04 2.71 2.87 3m6sH1 ASP 19 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 3m6sH1 GLY 20 H -0.03 0.35 -0.34 -0.55 8.43 7.86 3m6sH1 GLY 20 HA2 -0.18 0.09 0.29 -0.51 4.01 3.70 3m6sH1 GLY 20 HA3 -0.04 0.02 0.35 -0.51 4.01 3.83 3m6sH1 TRP 21 H -0.07 0.07 0.18 -0.55 7.97 7.61 3m6sH1 TRP 21 HA -0.26 0.20 0.52 -0.75 4.62 4.33 3m6sH1 TRP 21 HB2 -0.62 -0.06 0.17 -0.04 3.23 2.69 3m6sH1 TRP 21 HB3 -1.14 0.02 -0.02 -0.04 3.23 2.06 3m6sH1 TRP 21 HD1 -0.20 0.07 -0.02 -0.04 7.22 7.02 3m6sH1 TRP 21 HE1 -0.12 0.03 -0.03 -0.04 10.20 10.04 3m6sH1 TRP 21 HE3 -0.05 -0.01 0.03 -0.04 7.59 7.52 3m6sH1 TRP 21 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 3m6sH1 TRP 21 HZ3 0.16 -0.02 -0.42 -0.04 7.13 6.81 3m6sH1 TRP 21 HH2 0.09 0.01 -0.05 -0.04 7.19 7.20 3m6sH1 TYR 22 H -0.05 0.06 0.15 -0.55 8.29 7.89 3m6sH1 TYR 22 HA -0.02 0.25 0.88 -0.75 4.56 4.91 3m6sH1 TYR 22 HB2 -0.02 -0.05 -0.05 -0.04 3.06 2.91 3m6sH1 TYR 22 HB3 -0.07 0.07 0.08 -0.04 2.98 3.02 3m6sH1 TYR 22 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 3m6sH1 TYR 22 HE2 0.05 0.10 -0.02 -0.04 6.85 6.94 3m6sH1 GLY 23 H 0.04 0.30 0.14 -0.55 8.43 8.37 3m6sH1 GLY 23 HA2 -0.28 -0.03 0.46 -0.51 4.01 3.65 3m6sH1 GLY 23 HA3 0.11 0.07 0.51 -0.51 4.01 4.20 3m6sH1 TYR 24 H 0.30 0.63 0.32 -0.55 8.29 8.99 3m6sH1 TYR 24 HA 0.45 0.23 0.98 -0.75 4.56 5.46 3m6sH1 TYR 24 HB2 0.11 -0.04 -0.00 -0.04 3.06 3.08 3m6sH1 TYR 24 HB3 0.16 0.03 -0.03 -0.04 2.98 3.11 3m6sH1 TYR 24 HD2 0.16 0.06 -0.07 -0.04 7.15 7.26 3m6sH1 TYR 24 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 3m6sH1 HIS 25 H 0.42 0.28 0.14 -0.55 8.41 8.71 3m6sH1 HIS 25 HA -0.36 0.29 0.79 -0.75 4.63 4.59 3m6sH1 HIS 25 HB2 -1.22 -0.05 0.00 -0.04 3.26 1.95 3m6sH1 HIS 25 HB3 -0.36 0.01 0.14 -0.04 3.20 2.95 3m6sH1 HIS 25 HD2 -1.70 -0.11 -0.27 -0.04 6.97 4.84 3m6sH1 HIS 25 HE1 -0.17 -0.02 -0.09 -0.04 7.75 7.42 3m6sH1 HIS 26 H -0.65 0.29 0.15 -0.55 8.41 7.66 3m6sH1 HIS 26 HA -0.09 0.22 0.94 -0.75 4.63 4.95 3m6sH1 HIS 26 HB2 -0.09 -0.01 0.05 -0.04 3.26 3.17 3m6sH1 HIS 26 HB3 -0.07 0.00 -0.00 -0.04 3.20 3.09 3m6sH1 HIS 26 HD2 -0.07 -0.01 -0.12 -0.04 6.97 6.73 3m6sH1 HIS 26 HE1 -0.12 -0.00 -0.53 -0.04 7.75 7.05 3m6sH1 GLN 27 H 0.01 0.25 0.08 -0.55 8.47 8.27 3m6sH1 GLN 27 HA -0.05 0.10 0.60 -0.75 4.36 4.25 3m6sH1 GLN 27 HB2 -0.04 0.05 -0.04 -0.04 2.15 2.08 3m6sH1 GLN 27 HB3 0.02 0.00 0.15 -0.04 2.02 2.15 3m6sH1 GLN 27 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 3m6sH1 GLN 27 HG3 -0.02 0.02 -0.02 -0.04 2.39 2.33 3m6sH1 GLN 27 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 3m6sH1 GLN 27 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 3m6sH1 ASN 28 H -0.16 0.44 0.14 -0.55 8.53 8.40 3m6sH1 ASN 28 HA -0.08 0.28 0.83 -0.75 4.76 5.04 3m6sH1 ASN 28 HB2 -0.14 -0.15 0.28 -0.04 2.88 2.83 3m6sH1 ASN 28 HB3 -0.18 0.18 0.11 -0.04 2.79 2.86 3m6sH1 ASN 28 HD21 -0.27 -0.10 -0.07 -0.04 7.03 6.56 3m6sH1 ASN 28 HD22 -0.22 0.43 0.16 -0.04 7.74 8.06 3m6sH1 GLU 29 H -0.09 0.09 0.19 -0.55 8.60 8.24 3m6sH1 GLU 29 HA -0.04 0.23 0.52 -0.75 4.29 4.24 3m6sH1 GLU 29 HB2 -0.05 -0.01 0.11 -0.04 2.09 2.10 3m6sH1 GLU 29 HB3 -0.05 -0.05 0.06 -0.04 1.99 1.91 3m6sH1 GLU 29 HG2 -0.03 0.03 0.03 -0.04 2.34 2.34 3m6sH1 GLU 29 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 3m6sH1 GLN 30 H -0.10 -0.03 0.02 -0.55 8.47 7.81 3m6sH1 GLN 30 HA -0.05 0.19 0.49 -0.75 4.36 4.24 3m6sH1 GLN 30 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.01 3m6sH1 GLN 30 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 3m6sH1 GLN 30 HG2 -0.06 0.08 -0.01 -0.04 2.40 2.38 3m6sH1 GLN 30 HG3 -0.10 -0.12 0.14 -0.04 2.39 2.27 3m6sH1 GLN 30 HE21 -0.04 -0.01 0.05 -0.04 6.97 6.93 3m6sH1 GLN 30 HE22 -0.05 0.12 0.04 -0.04 7.69 7.76 3m6sH1 GLY 31 H -0.09 0.08 -0.35 -0.55 8.43 7.52 3m6sH1 GLY 31 HA2 -0.03 0.09 0.21 -0.51 4.01 3.77 3m6sH1 GLY 31 HA3 -0.03 0.18 0.66 -0.51 4.01 4.31 3m6sH1 SER 32 H 0.00 0.28 0.19 -0.55 8.46 8.39 3m6sH1 SER 32 HA 0.12 0.13 0.72 -0.75 4.49 4.71 3m6sH1 SER 32 HB2 -0.18 0.19 0.25 -0.04 3.95 4.17 3m6sH1 SER 32 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.79 3m6sH1 GLY 33 H -0.50 0.50 0.28 -0.55 8.43 8.15 3m6sH1 GLY 33 HA2 -0.20 0.04 0.31 -0.51 4.01 3.65 3m6sH1 GLY 33 HA3 -0.14 0.11 0.54 -0.51 4.01 4.01 3m6sH1 TYR 34 H 0.06 0.19 0.19 -0.55 8.29 8.18 3m6sH1 TYR 34 HA -0.12 0.33 1.03 -0.75 4.56 5.04 3m6sH1 TYR 34 HB2 -0.03 0.02 0.05 -0.04 3.06 3.06 3m6sH1 TYR 34 HB3 0.00 -0.04 -0.05 -0.04 2.98 2.85 3m6sH1 TYR 34 HD2 -0.32 0.06 -0.08 -0.04 7.15 6.77 3m6sH1 TYR 34 HE2 -1.12 0.04 -0.08 -0.04 6.85 5.65 3m6sH1 ALA 35 H 0.18 0.58 0.26 -0.55 8.40 8.87 3m6sH1 ALA 35 HA 0.11 0.08 0.54 -0.75 4.34 4.32 3m6sH1 ALA 35 HB3 0.11 0.03 -0.02 -0.04 1.41 1.49 3m6sH1 ALA 36 H 0.11 0.13 0.03 -0.55 8.40 8.13 3m6sH1 ALA 36 HA 0.13 0.07 0.52 -0.75 4.34 4.30 3m6sH1 ALA 36 HB3 0.06 -0.00 -0.20 -0.04 1.41 1.23 3m6sH1 ASP 37 H 0.05 0.59 0.46 -0.55 8.40 8.95 3m6sH1 ASP 37 HA 0.21 0.11 0.69 -0.75 4.63 4.89 3m6sH1 ASP 37 HB2 -0.13 0.07 0.06 -0.04 2.71 2.68 3m6sH1 ASP 37 HB3 0.10 -0.05 0.10 -0.04 2.70 2.81 3m6sH1 LEU 38 H 0.12 0.26 0.19 -0.55 8.37 8.39 3m6sH1 LEU 38 HA 0.05 0.10 0.42 -0.75 4.35 4.17 3m6sH1 LEU 38 HB2 0.07 0.03 0.19 -0.04 1.64 1.89 3m6sH1 LEU 38 HB3 0.05 0.03 0.02 -0.04 1.64 1.69 3m6sH1 LEU 38 HG 0.02 0.00 0.05 -0.04 1.64 1.68 3m6sH1 LEU 38 HD13 0.03 0.03 -0.02 -0.04 0.93 0.93 3m6sH1 LEU 38 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 3m6sH1 LYS 39 H 0.10 0.15 -0.01 -0.55 8.42 8.10 3m6sH1 LYS 39 HA 0.07 0.10 0.30 -0.75 4.32 4.04 3m6sH1 LYS 39 HB2 0.07 0.04 0.12 -0.04 1.87 2.06 3m6sH1 LYS 39 HB3 0.08 0.02 0.08 -0.04 1.79 1.93 3m6sH1 LYS 39 HG2 0.06 -0.03 -0.06 -0.04 1.46 1.40 3m6sH1 LYS 39 HG3 0.05 0.02 0.04 -0.04 1.46 1.53 3m6sH1 LYS 39 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 3m6sH1 LYS 39 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 3m6sH1 LYS 39 HE2 0.06 -0.07 -0.14 -0.04 2.99 2.80 3m6sH1 LYS 39 HE3 0.05 0.01 -0.06 -0.04 2.99 2.95 3m6sH1 SER 40 H 0.12 0.11 -0.15 -0.55 8.46 7.99 3m6sH1 SER 40 HA 0.12 0.15 0.60 -0.75 4.49 4.60 3m6sH1 SER 40 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 3m6sH1 SER 40 HB3 0.07 0.05 0.05 -0.04 3.93 4.06 3m6sH1 THR 41 H 0.18 0.35 -0.18 -0.55 8.28 8.08 3m6sH1 THR 41 HA 0.24 0.03 0.71 -0.75 4.39 4.62 3m6sH1 THR 41 HB 0.05 0.22 0.26 -0.04 4.32 4.81 3m6sH1 THR 41 HG23 -0.16 0.02 0.00 -0.04 1.22 1.04 3m6sH1 GLN 42 H 0.07 0.67 -0.00 -0.55 8.47 8.67 3m6sH1 GLN 42 HA -0.01 0.01 0.31 -0.75 4.36 3.92 3m6sH1 GLN 42 HB2 0.02 0.05 0.15 -0.04 2.15 2.33 3m6sH1 GLN 42 HB3 0.05 0.08 0.16 -0.04 2.02 2.26 3m6sH1 GLN 42 HG2 0.02 -0.00 0.00 -0.04 2.40 2.38 3m6sH1 GLN 42 HG3 0.03 0.01 -0.11 -0.04 2.39 2.27 3m6sH1 GLN 42 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 3m6sH1 GLN 42 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3m6sH1 ASN 43 H 0.11 0.43 -0.21 -0.55 8.53 8.32 3m6sH1 ASN 43 HA 0.09 0.03 0.36 -0.75 4.76 4.49 3m6sH1 ASN 43 HB2 0.09 0.16 0.19 -0.04 2.88 3.28 3m6sH1 ASN 43 HB3 0.14 0.03 0.12 -0.04 2.79 3.05 3m6sH1 ASN 43 HD21 0.11 -0.00 -0.04 -0.04 7.03 7.05 3m6sH1 ASN 43 HD22 0.14 0.02 -0.14 -0.04 7.74 7.72 3m6sH1 ALA 44 H 0.28 0.41 -0.28 -0.55 8.40 8.26 3m6sH1 ALA 44 HA 0.43 0.01 0.51 -0.75 4.34 4.54 3m6sH1 ALA 44 HB3 0.62 0.03 0.16 -0.04 1.41 2.17 3m6sH1 ILE 45 H 0.20 0.59 -0.04 -0.55 8.25 8.45 3m6sH1 ILE 45 HA 0.32 -0.00 0.43 -0.75 4.18 4.17 3m6sH1 ILE 45 HB -0.39 -0.03 0.09 -0.04 1.89 1.52 3m6sH1 ILE 45 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.35 3m6sH1 ILE 45 HG13 -0.02 -0.02 -0.35 -0.04 1.21 0.78 3m6sH1 ILE 45 HG23 -0.26 0.01 0.05 -0.04 0.93 0.69 3m6sH1 ILE 45 HD13 -0.14 -0.01 -0.02 -0.04 0.88 0.67 3m6sH1 ASP 46 H 0.10 0.48 -0.27 -0.55 8.40 8.17 3m6sH1 ASP 46 HA 0.04 0.03 0.53 -0.75 4.63 4.47 3m6sH1 ASP 46 HB2 0.07 0.16 0.20 -0.04 2.71 3.09 3m6sH1 ASP 46 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 3m6sH1 GLU 47 H 0.12 0.51 0.00 -0.55 8.60 8.68 3m6sH1 GLU 47 HA 0.00 0.03 0.45 -0.75 4.29 4.03 3m6sH1 GLU 47 HB2 0.05 0.05 0.19 -0.04 2.09 2.34 3m6sH1 GLU 47 HB3 -0.10 -0.03 0.07 -0.04 1.99 1.88 3m6sH1 GLU 47 HG2 0.04 -0.04 0.03 -0.04 2.34 2.33 3m6sH1 GLU 47 HG3 0.10 0.26 0.14 -0.04 2.34 2.81 3m6sH1 ILE 48 H 0.11 0.68 0.03 -0.55 8.25 8.52 3m6sH1 ILE 48 HA -0.06 0.02 0.53 -0.75 4.18 3.92 3m6sH1 ILE 48 HB 0.31 0.06 0.10 -0.04 1.89 2.32 3m6sH1 ILE 48 HG12 0.07 0.12 0.11 -0.04 1.49 1.75 3m6sH1 ILE 48 HG13 0.12 -0.03 0.00 -0.04 1.21 1.26 3m6sH1 ILE 48 HG23 0.14 -0.01 -0.06 -0.04 0.93 0.95 3m6sH1 ILE 48 HD13 -0.27 -0.01 0.02 -0.04 0.88 0.58 3m6sH1 THR 49 H 0.08 0.53 -0.19 -0.55 8.28 8.16 3m6sH1 THR 49 HA 0.04 -0.02 0.55 -0.75 4.39 4.21 3m6sH1 THR 49 HB 0.03 0.16 0.22 -0.04 4.32 4.70 3m6sH1 THR 49 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 3m6sH1 ASN 50 H 0.01 0.54 -0.17 -0.55 8.53 8.37 3m6sH1 ASN 50 HA 0.00 -0.02 0.37 -0.75 4.76 4.36 3m6sH1 ASN 50 HB2 0.00 0.11 0.17 -0.04 2.88 3.13 3m6sH1 ASN 50 HB3 -0.02 0.13 0.17 -0.04 2.79 3.04 3m6sH1 ASN 50 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 3m6sH1 ASN 50 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3m6sH1 LYS 51 H -0.03 0.44 -0.16 -0.55 8.42 8.12 3m6sH1 LYS 51 HA -0.03 0.00 0.41 -0.75 4.32 3.95 3m6sH1 LYS 51 HB2 -0.09 0.02 0.14 -0.04 1.87 1.89 3m6sH1 LYS 51 HB3 -0.04 0.12 0.20 -0.04 1.79 2.03 3m6sH1 LYS 51 HG2 -0.03 -0.02 -0.20 -0.04 1.46 1.17 3m6sH1 LYS 51 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.40 3m6sH1 LYS 51 HD2 -0.06 0.00 0.00 -0.04 1.69 1.60 3m6sH1 LYS 51 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 3m6sH1 LYS 51 HE2 -0.10 -0.00 0.01 -0.04 2.99 2.85 3m6sH1 LYS 51 HE3 -0.18 -0.02 0.00 -0.04 2.99 2.75 3m6sH1 VAL 52 H 0.00 0.56 -0.06 -0.55 8.24 8.19 3m6sH1 VAL 52 HA 0.00 0.01 0.53 -0.75 4.13 3.91 3m6sH1 VAL 52 HB 0.02 0.10 0.20 -0.04 2.12 2.40 3m6sH1 VAL 52 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 3m6sH1 VAL 52 HG23 0.03 0.03 0.06 -0.04 0.95 1.02 3m6sH1 ASN 53 H 0.00 0.73 0.00 -0.55 8.53 8.72 3m6sH1 ASN 53 HA 0.00 -0.01 0.40 -0.75 4.76 4.39 3m6sH1 ASN 53 HB2 0.00 0.10 0.10 -0.04 2.88 3.05 3m6sH1 ASN 53 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 3m6sH1 ASN 53 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.90 3m6sH1 ASN 53 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 3m6sH1 SER 54 H -0.00 0.45 -0.44 -0.55 8.46 7.92 3m6sH1 SER 54 HA 0.00 0.01 0.44 -0.75 4.49 4.18 3m6sH1 SER 54 HB2 -0.01 0.12 0.22 -0.04 3.95 4.24 3m6sH1 SER 54 HB3 0.00 -0.07 0.00 -0.04 3.93 3.83 3m6sH1 VAL 55 H -0.00 0.53 0.08 -0.55 8.24 8.30 3m6sH1 VAL 55 HA 0.01 -0.01 0.41 -0.75 4.13 3.79 3m6sH1 VAL 55 HB 0.00 0.11 0.20 -0.04 2.12 2.40 3m6sH1 VAL 55 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 3m6sH1 VAL 55 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 3m6sH1 ILE 56 H -0.00 0.41 -0.42 -0.55 8.25 7.68 3m6sH1 ILE 56 HA -0.02 0.07 0.64 -0.75 4.18 4.11 3m6sH1 ILE 56 HB -0.01 0.07 0.12 -0.04 1.89 2.03 3m6sH1 ILE 56 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 3m6sH1 ILE 56 HG13 -0.01 -0.03 -0.06 -0.04 1.21 1.07 3m6sH1 ILE 56 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.70 3m6sH1 ILE 56 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 3m6sH1 GLU 57 H -0.00 0.64 0.08 -0.55 8.60 8.77 3m6sH1 GLU 57 HA -0.01 0.06 0.30 -0.75 4.29 3.89 3m6sH1 GLU 57 HB2 0.00 0.18 0.18 -0.04 2.09 2.41 3m6sH1 GLU 57 HB3 0.00 -0.07 0.08 -0.04 1.99 1.96 3m6sH1 GLU 57 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 3m6sH1 GLU 57 HG3 -0.00 -0.06 0.02 -0.04 2.34 2.26 3m6sH1 LYS 58 H 0.01 0.41 -0.30 -0.55 8.42 7.99 3m6sH1 LYS 58 HA 0.01 0.06 0.43 -0.75 4.32 4.07 3m6sH1 LYS 58 HB2 0.03 0.11 0.02 -0.04 1.87 1.99 3m6sH1 LYS 58 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 3m6sH1 LYS 58 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 3m6sH1 LYS 58 HG3 0.02 -0.07 -0.02 -0.04 1.46 1.35 3m6sH1 LYS 58 HD2 0.02 -0.04 0.02 -0.04 1.69 1.64 3m6sH1 LYS 58 HD3 0.01 0.05 -0.06 -0.04 1.68 1.64 3m6sH1 LYS 58 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3m6sH1 LYS 58 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3m6sH1 MET 59 H -0.00 0.28 -0.39 -0.55 8.47 7.81 3m6sH1 MET 59 HA 0.01 -0.03 0.49 -0.75 4.52 4.24 3m6sH1 MET 59 HB2 -0.05 0.03 0.12 -0.04 2.15 2.21 3m6sH1 MET 59 HB3 -0.05 0.15 0.18 -0.04 2.03 2.27 3m6sH1 MET 59 HG2 -0.17 -0.04 0.01 -0.04 2.63 2.39 3m6sH1 MET 59 HG3 -0.12 -0.02 -0.21 -0.04 2.56 2.17 3m6sH1 MET 59 HE3 -0.39 -0.01 0.02 -0.04 2.10 1.68 3m6sH1 ASN 60 H 0.03 0.18 0.29 -0.55 8.53 8.48 3m6sH1 ASN 60 HA 0.00 0.07 0.57 -0.75 4.76 4.64 3m6sH1 ASN 60 HB2 0.02 0.04 0.10 -0.04 2.88 3.00 3m6sH1 ASN 60 HB3 0.03 -0.01 0.20 -0.04 2.79 2.97 3m6sH1 ASN 60 HD21 0.02 -0.04 -0.06 -0.04 7.03 6.90 3m6sH1 ASN 60 HD22 0.02 0.03 -0.00 -0.04 7.74 7.75 3m6sH1 THR 61 H -0.00 0.18 0.11 -0.55 8.28 8.02 3m6sH1 THR 61 HA -0.03 0.14 1.09 -0.75 4.39 4.84 3m6sH1 THR 61 HB -0.08 0.08 -0.36 -0.04 4.32 3.92 3m6sH1 THR 61 HG23 -0.04 0.00 -0.00 -0.04 1.22 1.14 3m6sH1 GLN 62 H -0.01 0.15 0.10 -0.55 8.47 8.17 3m6sH1 GLN 62 HA 0.06 0.05 0.38 -0.75 4.36 4.10 3m6sH1 GLN 62 HB2 0.03 -0.03 -0.02 -0.04 2.15 2.09 3m6sH1 GLN 62 HB3 0.07 0.08 -0.08 -0.04 2.02 2.05 3m6sH1 GLN 62 HG2 0.02 -0.01 -0.02 -0.04 2.40 2.35 3m6sH1 GLN 62 HG3 0.04 0.01 -0.02 -0.04 2.39 2.37 3m6sH1 GLN 62 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 3m6sH1 GLN 62 HE22 0.04 0.00 -0.03 -0.04 7.69 7.66 3m6sH1 PHE 63 H 0.19 0.12 0.17 -0.55 8.34 8.26 3m6sH1 PHE 63 HA -0.01 0.12 0.84 -0.75 4.62 4.82 3m6sH1 PHE 63 HB2 -0.00 0.03 0.14 -0.04 3.15 3.28 3m6sH1 PHE 63 HB3 -0.00 -0.03 0.19 -0.04 3.06 3.17 3m6sH1 PHE 63 HD2 -0.00 -0.01 -0.35 -0.04 7.28 6.88 3m6sH1 PHE 63 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.21 3m6sH1 PHE 63 HZ -0.00 -0.02 -0.07 -0.04 7.32 7.19 3m6sH1 THR 64 H -0.35 0.30 0.21 -0.55 8.28 7.89 3m6sH1 THR 64 HA 0.14 0.16 0.77 -0.75 4.39 4.71 3m6sH1 THR 64 HB 0.06 0.02 0.01 -0.04 4.32 4.37 3m6sH1 THR 64 HG23 0.03 0.08 -0.38 -0.04 1.22 0.90 3m6sH1 ALA 65 H 0.05 0.22 0.07 -0.55 8.40 8.20 3m6sH1 ALA 65 HA -0.09 0.12 0.89 -0.75 4.34 4.52 3m6sH1 ALA 65 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3m6sH1 VAL 66 H -0.03 0.16 0.03 -0.55 8.24 7.86 3m6sH1 VAL 66 HA 0.05 0.05 0.22 -0.75 4.13 3.70 3m6sH1 VAL 66 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 3m6sH1 VAL 66 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 3m6sH1 VAL 66 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 3m6sH1 GLY 67 H 0.00 -0.02 -0.12 -0.55 8.43 7.75 3m6sH1 GLY 67 HA2 0.03 0.01 0.26 -0.51 4.01 3.81 3m6sH1 GLY 67 HA3 0.00 -0.02 0.25 -0.51 4.01 3.74 3m6sH1 LYS 68 H 0.02 0.23 0.22 -0.55 8.42 8.34 3m6sH1 LYS 68 HA -0.13 0.15 0.78 -0.75 4.32 4.37 3m6sH1 LYS 68 HB2 0.18 -0.05 0.02 -0.04 1.87 1.99 3m6sH1 LYS 68 HB3 -0.40 -0.03 -0.02 -0.04 1.79 1.30 3m6sH1 LYS 68 HG2 0.05 0.25 -0.43 -0.04 1.46 1.29 3m6sH1 LYS 68 HG3 0.15 -0.06 -0.05 -0.04 1.46 1.46 3m6sH1 LYS 68 HD2 0.01 -0.08 0.02 -0.04 1.69 1.61 3m6sH1 LYS 68 HD3 -0.08 -0.05 0.15 -0.04 1.68 1.65 3m6sH1 LYS 68 HE2 0.05 0.04 -0.01 -0.04 2.99 3.03 3m6sH1 LYS 68 HE3 0.03 -0.10 0.02 -0.04 2.99 2.91 3m6sH1 GLU 69 H -0.36 0.19 0.13 -0.55 8.60 8.01 3m6sH1 GLU 69 HA -0.19 0.29 1.33 -0.75 4.29 4.96 3m6sH1 GLU 69 HB2 -0.12 -0.00 -0.05 -0.04 2.09 1.87 3m6sH1 GLU 69 HB3 -0.08 0.04 0.05 -0.04 1.99 1.96 3m6sH1 GLU 69 HG2 -0.11 -0.04 -0.10 -0.04 2.34 2.04 3m6sH1 GLU 69 HG3 -0.13 0.01 0.05 -0.04 2.34 2.23 3m6sH1 PHE 70 H 0.05 0.24 0.15 -0.55 8.34 8.22 3m6sH1 PHE 70 HA 0.01 0.17 1.02 -0.75 4.62 5.06 3m6sH1 PHE 70 HB2 0.01 0.01 0.00 -0.04 3.15 3.13 3m6sH1 PHE 70 HB3 0.00 -0.00 0.01 -0.04 3.06 3.02 3m6sH1 PHE 70 HD2 0.00 0.00 -0.05 -0.04 7.28 7.20 3m6sH1 PHE 70 HE2 0.00 0.03 -0.09 -0.04 7.38 7.28 3m6sH1 PHE 70 HZ 0.01 0.04 -0.10 -0.04 7.32 7.23 3m6sH1 ASN 71 H 0.18 0.12 0.14 -0.55 8.53 8.43 3m6sH1 ASN 71 HA 0.12 0.15 0.43 -0.75 4.76 4.70 3m6sH1 ASN 71 HB2 0.08 0.10 0.06 -0.04 2.88 3.08 3m6sH1 ASN 71 HB3 0.08 0.05 0.15 -0.04 2.79 3.02 3m6sH1 ASN 71 HD21 -0.01 0.05 -0.03 -0.04 7.03 6.99 3m6sH1 ASN 71 HD22 0.04 0.07 0.00 -0.04 7.74 7.81 3m6sH1 HIS 72 H 0.33 0.19 0.15 -0.55 8.41 8.55 3m6sH1 HIS 72 HA 0.03 0.13 0.41 -0.75 4.63 4.44 3m6sH1 HIS 72 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 3m6sH1 HIS 72 HB3 0.02 0.04 0.16 -0.04 3.20 3.38 3m6sH1 HIS 72 HD2 0.01 0.02 -0.07 -0.04 6.97 6.89 3m6sH1 HIS 72 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 3m6sH1 LEU 73 H -0.32 0.03 -0.48 -0.55 8.37 7.06 3m6sH1 LEU 73 HA -0.17 0.22 0.89 -0.75 4.35 4.54 3m6sH1 LEU 73 HB2 -0.23 -0.01 0.05 -0.04 1.64 1.41 3m6sH1 LEU 73 HB3 -0.14 0.03 0.22 -0.04 1.64 1.71 3m6sH1 LEU 73 HG -0.97 -0.08 -0.16 -0.04 1.64 0.39 3m6sH1 LEU 73 HD13 -0.11 0.01 0.01 -0.04 0.93 0.80 3m6sH1 LEU 73 HD23 -0.11 0.04 0.01 -0.04 0.89 0.79 3m6sH1 GLU 74 H -0.03 0.55 -0.27 -0.55 8.60 8.31 3m6sH1 GLU 74 HA -0.04 0.18 0.79 -0.75 4.29 4.47 3m6sH1 GLU 74 HB2 0.14 0.05 0.12 -0.04 2.09 2.35 3m6sH1 GLU 74 HB3 0.03 -0.06 0.21 -0.04 1.99 2.13 3m6sH1 GLU 74 HG2 0.03 0.14 -0.05 -0.04 2.34 2.42 3m6sH1 GLU 74 HG3 0.02 -0.13 -0.38 -0.04 2.34 1.81 3m6sH1 LYS 75 H -0.05 0.24 -0.10 -0.55 8.42 7.96 3m6sH1 LYS 75 HA -0.05 0.12 0.27 -0.75 4.32 3.91 3m6sH1 LYS 75 HB2 -0.02 0.10 0.09 -0.04 1.87 2.00 3m6sH1 LYS 75 HB3 -0.03 0.02 0.04 -0.04 1.79 1.77 3m6sH1 LYS 75 HG2 -0.01 0.05 -0.00 -0.04 1.46 1.45 3m6sH1 LYS 75 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.37 3m6sH1 LYS 75 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 3m6sH1 LYS 75 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 3m6sH1 LYS 75 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 3m6sH1 LYS 75 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 3m6sH1 ARG 76 H -0.07 0.10 -0.19 -0.55 8.46 7.74 3m6sH1 ARG 76 HA -0.08 0.12 0.36 -0.75 4.34 3.98 3m6sH1 ARG 76 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.83 3m6sH1 ARG 76 HB3 -0.07 0.06 -0.04 -0.04 1.80 1.71 3m6sH1 ARG 76 HG2 -0.05 0.05 0.02 -0.04 1.67 1.65 3m6sH1 ARG 76 HG3 -0.05 -0.05 0.03 -0.04 1.67 1.56 3m6sH1 ARG 76 HD2 -0.04 0.03 -0.00 -0.04 3.22 3.17 3m6sH1 ARG 76 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 3m6sH1 ILE 77 H -0.18 0.13 -0.14 -0.55 8.25 7.51 3m6sH1 ILE 77 HA -0.20 0.08 0.57 -0.75 4.18 3.88 3m6sH1 ILE 77 HB -0.26 0.03 0.06 -0.04 1.89 1.68 3m6sH1 ILE 77 HG12 -0.25 -0.02 0.13 -0.04 1.49 1.30 3m6sH1 ILE 77 HG13 -0.92 0.05 -0.10 -0.04 1.21 0.21 3m6sH1 ILE 77 HG23 -0.07 0.01 0.03 -0.04 0.93 0.86 3m6sH1 ILE 77 HD13 0.09 0.01 0.03 -0.04 0.88 0.97 3m6sH1 GLU 78 H -0.49 0.56 -0.13 -0.55 8.60 8.00 3m6sH1 GLU 78 HA -0.95 0.02 0.44 -0.75 4.29 3.04 3m6sH1 GLU 78 HB2 -0.21 -0.01 0.06 -0.04 2.09 1.89 3m6sH1 GLU 78 HB3 -0.15 0.10 0.13 -0.04 1.99 2.03 3m6sH1 GLU 78 HG2 -0.02 -0.01 -0.16 -0.04 2.34 2.12 3m6sH1 GLU 78 HG3 0.16 -0.02 0.05 -0.04 2.34 2.49 3m6sH1 ASN 79 H -0.18 0.49 -0.31 -0.55 8.53 7.98 3m6sH1 ASN 79 HA -0.07 0.01 0.45 -0.75 4.76 4.39 3m6sH1 ASN 79 HB2 -0.09 0.13 0.20 -0.04 2.88 3.08 3m6sH1 ASN 79 HB3 -0.06 -0.04 -0.01 -0.04 2.79 2.64 3m6sH1 ASN 79 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 3m6sH1 ASN 79 HD22 -0.05 -0.05 -0.11 -0.04 7.74 7.49 3m6sH1 LEU 80 H -0.14 0.56 0.07 -0.55 8.37 8.32 3m6sH1 LEU 80 HA -0.08 0.02 0.57 -0.75 4.35 4.10 3m6sH1 LEU 80 HB2 -0.12 0.05 0.26 -0.04 1.64 1.79 3m6sH1 LEU 80 HB3 -0.12 0.07 0.16 -0.04 1.64 1.70 3m6sH1 LEU 80 HG -0.06 -0.02 0.06 -0.04 1.64 1.57 3m6sH1 LEU 80 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 3m6sH1 LEU 80 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 3m6sH1 ASN 81 H -0.17 0.71 -0.09 -0.55 8.53 8.45 3m6sH1 ASN 81 HA -0.02 -0.01 0.45 -0.75 4.76 4.42 3m6sH1 ASN 81 HB2 0.01 -0.01 0.11 -0.04 2.88 2.96 3m6sH1 ASN 81 HB3 -0.03 0.21 0.18 -0.04 2.79 3.12 3m6sH1 ASN 81 HD21 0.16 -0.00 -0.03 -0.04 7.03 7.11 3m6sH1 ASN 81 HD22 0.22 0.03 -0.02 -0.04 7.74 7.94 3m6sH1 LYS 82 H -0.05 0.54 -0.06 -0.55 8.42 8.30 3m6sH1 LYS 82 HA 0.00 -0.01 0.51 -0.75 4.32 4.07 3m6sH1 LYS 82 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 3m6sH1 LYS 82 HB3 -0.03 0.10 0.14 -0.04 1.79 1.96 3m6sH1 LYS 82 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 3m6sH1 LYS 82 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 3m6sH1 LYS 82 HD2 -0.01 -0.00 -0.00 -0.04 1.69 1.63 3m6sH1 LYS 82 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 3m6sH1 LYS 82 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 3m6sH1 LYS 82 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3m6sH1 LYS 83 H -0.06 0.63 -0.17 -0.55 8.42 8.27 3m6sH1 LYS 83 HA -0.06 -0.02 0.51 -0.75 4.32 4.00 3m6sH1 LYS 83 HB2 -0.06 -0.02 0.15 -0.04 1.87 1.90 3m6sH1 LYS 83 HB3 -0.07 0.22 0.27 -0.04 1.79 2.17 3m6sH1 LYS 83 HG2 -0.09 0.00 -0.19 -0.04 1.46 1.14 3m6sH1 LYS 83 HG3 -0.07 -0.08 0.02 -0.04 1.46 1.29 3m6sH1 LYS 83 HD2 -0.05 -0.02 -0.00 -0.04 1.69 1.57 3m6sH1 LYS 83 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 3m6sH1 LYS 83 HE2 -0.06 0.00 0.03 -0.04 2.99 2.93 3m6sH1 LYS 83 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 3m6sH1 ILE 84 H -0.11 0.51 -0.04 -0.55 8.25 8.07 3m6sH1 ILE 84 HA -0.32 0.03 0.54 -0.75 4.18 3.68 3m6sH1 ILE 84 HB -0.32 -0.04 0.11 -0.04 1.89 1.60 3m6sH1 ILE 84 HG12 -0.15 0.09 -0.21 -0.04 1.49 1.18 3m6sH1 ILE 84 HG13 -0.53 -0.07 -0.10 -0.04 1.21 0.47 3m6sH1 ILE 84 HG23 -0.08 0.03 0.09 -0.04 0.93 0.92 3m6sH1 ILE 84 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 3m6sH1 ASP 85 H -0.07 0.53 -0.10 -0.55 8.40 8.22 3m6sH1 ASP 85 HA 0.05 0.03 0.43 -0.75 4.63 4.38 3m6sH1 ASP 85 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 3m6sH1 ASP 85 HB3 0.05 -0.05 0.02 -0.04 2.70 2.68 3m6sH1 ASP 86 H -0.03 0.58 -0.11 -0.55 8.40 8.29 3m6sH1 ASP 86 HA 0.03 0.01 0.48 -0.75 4.63 4.41 3m6sH1 ASP 86 HB2 -0.03 0.13 0.19 -0.04 2.71 2.96 3m6sH1 ASP 86 HB3 -0.01 -0.05 0.01 -0.04 2.70 2.61 3m6sH1 GLY 87 H -0.10 0.56 -0.14 -0.55 8.43 8.21 3m6sH1 GLY 87 HA2 -0.03 0.01 0.51 -0.51 4.01 3.99 3m6sH1 GLY 87 HA3 -0.11 0.09 0.36 -0.51 4.01 3.84 3m6sH1 PHE 88 H -0.05 0.59 -0.12 -0.55 8.34 8.21 3m6sH1 PHE 88 HA 0.02 -0.01 0.43 -0.75 4.62 4.31 3m6sH1 PHE 88 HB2 0.13 0.16 0.18 -0.04 3.15 3.57 3m6sH1 PHE 88 HB3 0.30 -0.05 0.05 -0.04 3.06 3.32 3m6sH1 PHE 88 HD2 0.05 -0.04 -0.02 -0.04 7.28 7.23 3m6sH1 PHE 88 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 3m6sH1 PHE 88 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.31 3m6sH1 LEU 89 H 0.19 0.47 -0.21 -0.55 8.37 8.27 3m6sH1 LEU 89 HA 0.22 0.00 0.49 -0.75 4.35 4.31 3m6sH1 LEU 89 HB2 0.12 0.06 0.15 -0.04 1.64 1.93 3m6sH1 LEU 89 HB3 0.09 0.16 0.22 -0.04 1.64 2.07 3m6sH1 LEU 89 HG 0.08 -0.00 -0.17 -0.04 1.64 1.51 3m6sH1 LEU 89 HD13 0.10 -0.02 0.08 -0.04 0.93 1.04 3m6sH1 LEU 89 HD23 0.06 -0.01 0.00 -0.04 0.89 0.90 3m6sH1 ASP 90 H 0.09 0.57 -0.13 -0.55 8.40 8.38 3m6sH1 ASP 90 HA 0.08 0.02 0.50 -0.75 4.63 4.47 3m6sH1 ASP 90 HB2 0.01 0.12 0.20 -0.04 2.71 3.00 3m6sH1 ASP 90 HB3 -0.00 -0.06 0.08 -0.04 2.70 2.67 3m6sH1 ILE 91 H 0.06 0.45 -0.11 -0.55 8.25 8.11 3m6sH1 ILE 91 HA 0.00 0.11 0.80 -0.75 4.18 4.33 3m6sH1 ILE 91 HB -0.16 -0.04 0.12 -0.04 1.89 1.77 3m6sH1 ILE 91 HG12 -0.23 0.06 0.18 -0.04 1.49 1.46 3m6sH1 ILE 91 HG13 -0.44 -0.02 0.01 -0.04 1.21 0.71 3m6sH1 ILE 91 HG23 -0.04 0.06 0.02 -0.04 0.93 0.92 3m6sH1 ILE 91 HD13 0.04 0.02 -0.02 -0.04 0.88 0.88 3m6sH1 TRP 92 H 0.15 0.74 0.07 -0.55 7.97 8.39 3m6sH1 TRP 92 HA 0.04 0.00 0.36 -0.75 4.62 4.26 3m6sH1 TRP 92 HB2 0.04 0.14 0.19 -0.04 3.23 3.56 3m6sH1 TRP 92 HB3 0.02 -0.04 0.07 -0.04 3.23 3.23 3m6sH1 TRP 92 HD1 -0.01 0.05 0.04 -0.04 7.22 7.26 3m6sH1 TRP 92 HE1 -0.26 -0.02 0.03 -0.04 10.20 9.91 3m6sH1 TRP 92 HE3 -0.00 -0.06 0.07 -0.04 7.59 7.56 3m6sH1 TRP 92 HZ2 -0.10 0.01 0.02 -0.04 7.44 7.32 3m6sH1 TRP 92 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.08 3m6sH1 TRP 92 HH2 -0.04 0.02 0.01 -0.04 7.19 7.14 3m6sH1 THR 93 H 0.22 0.58 -0.24 -0.55 8.28 8.29 3m6sH1 THR 93 HA 0.15 0.00 0.38 -0.75 4.39 4.17 3m6sH1 THR 93 HB 0.13 0.06 0.17 -0.04 4.32 4.64 3m6sH1 THR 93 HG23 0.09 -0.03 -0.02 -0.04 1.22 1.22 3m6sH1 TYR 94 H 0.22 0.47 -0.08 -0.55 8.29 8.36 3m6sH1 TYR 94 HA 0.03 -0.02 0.44 -0.75 4.56 4.25 3m6sH1 TYR 94 HB2 0.01 0.10 0.20 -0.04 3.06 3.33 3m6sH1 TYR 94 HB3 -0.01 0.07 0.15 -0.04 2.98 3.15 3m6sH1 TYR 94 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 3m6sH1 TYR 94 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.80 3m6sH1 ASN 95 H 0.14 0.64 -0.07 -0.55 8.53 8.69 3m6sH1 ASN 95 HA -0.01 0.01 0.53 -0.75 4.76 4.54 3m6sH1 ASN 95 HB2 0.06 0.08 0.12 -0.04 2.88 3.09 3m6sH1 ASN 95 HB3 0.03 -0.04 0.03 -0.04 2.79 2.76 3m6sH1 ASN 95 HD21 -0.17 -0.04 -0.00 -0.04 7.03 6.78 3m6sH1 ASN 95 HD22 -0.27 0.00 -0.02 -0.04 7.74 7.42 3m6sH1 ALA 96 H 0.16 0.66 -0.06 -0.55 8.40 8.62 3m6sH1 ALA 96 HA 0.09 0.01 0.45 -0.75 4.34 4.13 3m6sH1 ALA 96 HB3 0.11 0.02 0.14 -0.04 1.41 1.64 3m6sH1 GLU 97 H 0.01 0.58 -0.10 -0.55 8.60 8.55 3m6sH1 GLU 97 HA -0.02 0.01 0.42 -0.75 4.29 3.94 3m6sH1 GLU 97 HB2 -0.10 0.09 0.19 -0.04 2.09 2.23 3m6sH1 GLU 97 HB3 -0.05 -0.07 0.05 -0.04 1.99 1.88 3m6sH1 GLU 97 HG2 0.03 0.11 0.15 -0.04 2.34 2.58 3m6sH1 GLU 97 HG3 0.03 -0.03 0.01 -0.04 2.34 2.30 3m6sH1 LEU 98 H -0.17 0.54 -0.09 -0.55 8.37 8.10 3m6sH1 LEU 98 HA -0.13 -0.00 0.49 -0.75 4.35 3.96 3m6sH1 LEU 98 HB2 -0.24 0.14 0.18 -0.04 1.64 1.68 3m6sH1 LEU 98 HB3 -0.16 -0.06 0.06 -0.04 1.64 1.44 3m6sH1 LEU 98 HG -0.75 0.14 0.12 -0.04 1.64 1.10 3m6sH1 LEU 98 HD13 -0.43 -0.01 0.02 -0.04 0.93 0.47 3m6sH1 LEU 98 HD23 -0.20 -0.02 -0.01 -0.04 0.89 0.61 3m6sH1 LEU 99 H -0.04 0.62 -0.17 -0.55 8.37 8.24 3m6sH1 LEU 99 HA -0.02 -0.02 0.43 -0.75 4.35 3.99 3m6sH1 LEU 99 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 3m6sH1 LEU 99 HB3 0.02 0.11 0.22 -0.04 1.64 1.95 3m6sH1 LEU 99 HG 0.01 -0.04 -0.20 -0.04 1.64 1.36 3m6sH1 LEU 99 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 3m6sH1 LEU 99 HD23 0.04 0.00 0.01 -0.04 0.89 0.90 3m6sH1 VAL 100 H -0.01 0.59 -0.10 -0.55 8.24 8.17 3m6sH1 VAL 100 HA -0.01 -0.02 0.41 -0.75 4.13 3.76 3m6sH1 VAL 100 HB -0.01 0.16 0.21 -0.04 2.12 2.44 3m6sH1 VAL 100 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.83 3m6sH1 VAL 100 HG23 0.00 0.03 0.08 -0.04 0.95 1.01 3m6sH1 LEU 101 H -0.03 0.55 -0.07 -0.55 8.37 8.27 3m6sH1 LEU 101 HA -0.02 -0.03 0.45 -0.75 4.35 4.00 3m6sH1 LEU 101 HB2 -0.05 0.07 0.20 -0.04 1.64 1.82 3m6sH1 LEU 101 HB3 -0.03 -0.05 0.05 -0.04 1.64 1.57 3m6sH1 LEU 101 HG -0.04 0.27 0.11 -0.04 1.64 1.94 3m6sH1 LEU 101 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 3m6sH1 LEU 101 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 3m6sH1 LEU 102 H -0.03 0.69 -0.02 -0.55 8.37 8.45 3m6sH1 LEU 102 HA -0.02 -0.01 0.44 -0.75 4.35 4.01 3m6sH1 LEU 102 HB2 -0.02 0.10 0.18 -0.04 1.64 1.86 3m6sH1 LEU 102 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.57 3m6sH1 LEU 102 HG -0.04 0.06 0.14 -0.04 1.64 1.76 3m6sH1 LEU 102 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3m6sH1 LEU 102 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 3m6sH1 GLU 103 H -0.01 0.80 0.02 -0.55 8.60 8.87 3m6sH1 GLU 103 HA -0.02 0.00 0.39 -0.75 4.29 3.91 3m6sH1 GLU 103 HB2 -0.01 0.19 0.16 -0.04 2.09 2.39 3m6sH1 GLU 103 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 3m6sH1 GLU 103 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 3m6sH1 GLU 103 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3m6sH1 ASN 104 H -0.01 0.64 -0.17 -0.55 8.53 8.44 3m6sH1 ASN 104 HA -0.00 -0.03 0.46 -0.75 4.76 4.43 3m6sH1 ASN 104 HB2 -0.01 0.17 0.21 -0.04 2.88 3.21 3m6sH1 ASN 104 HB3 -0.01 -0.07 0.01 -0.04 2.79 2.69 3m6sH1 ASN 104 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.91 3m6sH1 ASN 104 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 3m6sH1 GLU 105 H -0.01 0.52 0.04 -0.55 8.60 8.61 3m6sH1 GLU 105 HA 0.00 -0.02 0.53 -0.75 4.29 4.04 3m6sH1 GLU 105 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 3m6sH1 GLU 105 HB3 -0.01 0.26 0.27 -0.04 1.99 2.47 3m6sH1 GLU 105 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 3m6sH1 GLU 105 HG3 0.01 -0.02 -0.41 -0.04 2.34 1.87 3m6sH1 ARG 106 H 0.00 0.48 -0.32 -0.55 8.46 8.07 3m6sH1 ARG 106 HA 0.04 0.02 0.42 -0.75 4.34 4.06 3m6sH1 ARG 106 HB2 -0.01 0.12 0.16 -0.04 1.90 2.13 3m6sH1 ARG 106 HB3 0.00 -0.07 0.03 -0.04 1.80 1.73 3m6sH1 ARG 106 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 3m6sH1 ARG 106 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 3m6sH1 ARG 106 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3m6sH1 ARG 106 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 3m6sH1 THR 107 H -0.01 0.57 -0.01 -0.55 8.28 8.29 3m6sH1 THR 107 HA -0.06 -0.01 0.48 -0.75 4.39 4.05 3m6sH1 THR 107 HB 0.00 0.08 0.24 -0.04 4.32 4.61 3m6sH1 THR 107 HG23 0.00 -0.03 -0.05 -0.04 1.22 1.11 3m6sH1 LEU 108 H 0.03 0.73 0.04 -0.55 8.37 8.63 3m6sH1 LEU 108 HA 0.10 -0.03 0.51 -0.75 4.35 4.17 3m6sH1 LEU 108 HB2 0.02 0.23 0.19 -0.04 1.64 2.03 3m6sH1 LEU 108 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 3m6sH1 LEU 108 HG -0.02 -0.06 0.05 -0.04 1.64 1.58 3m6sH1 LEU 108 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 3m6sH1 LEU 108 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 3m6sH1 ASP 109 H 0.06 0.50 -0.21 -0.55 8.40 8.20 3m6sH1 ASP 109 HA 0.11 -0.07 0.57 -0.75 4.63 4.49 3m6sH1 ASP 109 HB2 0.10 0.13 0.16 -0.04 2.71 3.07 3m6sH1 ASP 109 HB3 0.25 -0.04 0.03 -0.04 2.70 2.89 3m6sH1 TYR 110 H 0.10 0.57 -0.14 -0.55 8.29 8.27 3m6sH1 TYR 110 HA -0.14 0.01 0.52 -0.75 4.56 4.19 3m6sH1 TYR 110 HB2 -0.12 0.07 0.18 -0.04 3.06 3.14 3m6sH1 TYR 110 HB3 -0.27 0.22 0.32 -0.04 2.98 3.20 3m6sH1 TYR 110 HD2 -0.45 0.03 0.01 -0.04 7.15 6.70 3m6sH1 TYR 110 HE2 -0.08 -0.01 0.01 -0.04 6.85 6.72 3m6sH1 HIS 111 H -0.04 0.58 -0.06 -0.55 8.41 8.34 3m6sH1 HIS 111 HA -0.22 -0.01 0.38 -0.75 4.63 4.02 3m6sH1 HIS 111 HB2 -0.11 0.17 0.20 -0.04 3.26 3.48 3m6sH1 HIS 111 HB3 -0.09 -0.06 0.03 -0.04 3.20 3.03 3m6sH1 HIS 111 HD2 -0.17 0.03 -0.10 -0.04 6.97 6.68 3m6sH1 HIS 111 HE1 -1.37 -0.03 -0.02 -0.04 7.75 6.28 3m6sH1 ASP 112 H -0.01 0.57 -0.08 -0.55 8.40 8.33 3m6sH1 ASP 112 HA -0.10 -0.10 0.50 -0.75 4.63 4.18 3m6sH1 ASP 112 HB2 0.02 0.25 0.24 -0.04 2.71 3.18 3m6sH1 ASP 112 HB3 0.12 0.18 0.20 -0.04 2.70 3.16 3m6sH1 SER 113 H -0.30 0.63 -0.20 -0.55 8.46 8.04 3m6sH1 SER 113 HA -0.72 -0.03 0.43 -0.75 4.49 3.41 3m6sH1 SER 113 HB2 -1.81 -0.00 0.13 -0.04 3.95 2.22 3m6sH1 SER 113 HB3 -0.57 0.23 0.27 -0.04 3.93 3.81 3m6sH1 ASN 114 H -0.50 0.52 -0.07 -0.55 8.53 7.94 3m6sH1 ASN 114 HA -0.40 0.03 0.50 -0.75 4.76 4.14 3m6sH1 ASN 114 HB2 -0.67 0.14 0.20 -0.04 2.88 2.50 3m6sH1 ASN 114 HB3 -0.98 -0.09 -0.00 -0.04 2.79 1.69 3m6sH1 ASN 114 HD21 -1.16 -0.02 -0.03 -0.04 7.03 5.78 3m6sH1 ASN 114 HD22 -0.28 -0.04 -0.01 -0.04 7.74 7.37 3m6sH1 VAL 115 H -0.37 0.60 -0.06 -0.55 8.24 7.86 3m6sH1 VAL 115 HA -0.29 -0.00 0.42 -0.75 4.13 3.50 3m6sH1 VAL 115 HB -0.20 0.08 0.23 -0.04 2.12 2.20 3m6sH1 VAL 115 HG13 -0.20 -0.01 -0.12 -0.04 0.97 0.60 3m6sH1 VAL 115 HG23 -0.13 0.02 0.06 -0.04 0.95 0.86 3m6sH1 LYS 116 H -0.16 0.60 0.00 -0.55 8.42 8.31 3m6sH1 LYS 116 HA 0.12 -0.02 0.46 -0.75 4.32 4.12 3m6sH1 LYS 116 HB2 0.07 -0.07 0.09 -0.04 1.87 1.92 3m6sH1 LYS 116 HB3 -0.07 0.13 0.19 -0.04 1.79 2.00 3m6sH1 LYS 116 HG2 0.13 0.03 -0.02 -0.04 1.46 1.56 3m6sH1 LYS 116 HG3 0.11 -0.05 -0.30 -0.04 1.46 1.19 3m6sH1 LYS 116 HD2 0.26 -0.09 0.03 -0.04 1.69 1.85 3m6sH1 LYS 116 HD3 0.29 0.06 0.03 -0.04 1.68 2.02 3m6sH1 LYS 116 HE2 0.25 0.09 0.06 -0.04 2.99 3.35 3m6sH1 LYS 116 HE3 0.17 -0.03 -0.01 -0.04 2.99 3.08 3m6sH1 ASN 117 H -0.14 0.56 -0.21 -0.55 8.53 8.20 3m6sH1 ASN 117 HA 0.01 0.02 0.55 -0.75 4.76 4.58 3m6sH1 ASN 117 HB2 -0.15 0.11 0.17 -0.04 2.88 2.97 3m6sH1 ASN 117 HB3 -0.06 -0.06 0.05 -0.04 2.79 2.68 3m6sH1 ASN 117 HD21 -0.16 -0.04 -0.02 -0.04 7.03 6.77 3m6sH1 ASN 117 HD22 -0.17 -0.04 -0.03 -0.04 7.74 7.46 3m6sH1 LEU 118 H -0.07 0.45 -0.21 -0.55 8.37 8.00 3m6sH1 LEU 118 HA 0.02 0.04 0.56 -0.75 4.35 4.22 3m6sH1 LEU 118 HB2 -0.13 0.10 0.17 -0.04 1.64 1.74 3m6sH1 LEU 118 HB3 -0.02 0.09 0.16 -0.04 1.64 1.83 3m6sH1 LEU 118 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 3m6sH1 LEU 118 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 3m6sH1 LEU 118 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.65 3m6sH1 TYR 119 H 0.19 0.60 0.04 -0.55 8.29 8.57 3m6sH1 TYR 119 HA 0.22 0.04 0.55 -0.75 4.56 4.61 3m6sH1 TYR 119 HB2 0.15 0.02 0.14 -0.04 3.06 3.33 3m6sH1 TYR 119 HB3 0.18 0.15 0.20 -0.04 2.98 3.47 3m6sH1 TYR 119 HD2 0.17 0.08 -0.04 -0.04 7.15 7.32 3m6sH1 TYR 119 HE2 -0.25 -0.00 -0.14 -0.04 6.85 6.42 3m6sH1 GLU 120 H 0.19 0.56 -0.09 -0.55 8.60 8.71 3m6sH1 GLU 120 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 3m6sH1 GLU 120 HB2 0.09 0.10 0.15 -0.04 2.09 2.39 3m6sH1 GLU 120 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.99 3m6sH1 GLU 120 HG2 0.12 -0.04 0.03 -0.04 2.34 2.41 3m6sH1 GLU 120 HG3 0.24 0.02 0.05 -0.04 2.34 2.61 3m6sH1 LYS 121 H 0.03 0.45 -0.32 -0.55 8.42 8.04 3m6sH1 LYS 121 HA -0.00 0.02 0.48 -0.75 4.32 4.06 3m6sH1 LYS 121 HB2 0.03 0.31 0.27 -0.04 1.87 2.43 3m6sH1 LYS 121 HB3 0.05 0.06 0.08 -0.04 1.79 1.93 3m6sH1 LYS 121 HG2 0.02 -0.03 0.10 -0.04 1.46 1.51 3m6sH1 LYS 121 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 3m6sH1 LYS 121 HD2 0.05 0.04 -0.09 -0.04 1.69 1.64 3m6sH1 LYS 121 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.66 3m6sH1 LYS 121 HE2 0.06 -0.05 -0.01 -0.04 2.99 2.94 3m6sH1 LYS 121 HE3 0.08 -0.01 0.01 -0.04 2.99 3.03 3m6sH1 VAL 122 H -0.05 0.35 -0.38 -0.55 8.24 7.61 3m6sH1 VAL 122 HA -0.17 0.09 0.59 -0.75 4.13 3.89 3m6sH1 VAL 122 HB -0.15 0.14 0.18 -0.04 2.12 2.26 3m6sH1 VAL 122 HG13 -0.68 -0.03 -0.14 -0.04 0.97 0.07 3m6sH1 VAL 122 HG23 0.10 0.04 -0.01 -0.04 0.95 1.03 3m6sH1 ARG 123 H -0.26 0.60 0.13 -0.55 8.46 8.37 3m6sH1 ARG 123 HA -0.38 -0.00 0.41 -0.75 4.34 3.62 3m6sH1 ARG 123 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 3m6sH1 ARG 123 HB3 -0.07 0.05 0.10 -0.04 1.80 1.84 3m6sH1 ARG 123 HG2 -0.00 0.01 -0.17 -0.04 1.67 1.47 3m6sH1 ARG 123 HG3 0.12 -0.01 0.03 -0.04 1.67 1.77 3m6sH1 ARG 123 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 3m6sH1 ARG 123 HD3 0.10 -0.03 -0.02 -0.04 3.22 3.23 3m6sH1 SER 124 H -0.10 0.45 -0.46 -0.55 8.46 7.81 3m6sH1 SER 124 HA -0.05 -0.01 0.33 -0.75 4.49 4.00 3m6sH1 SER 124 HB2 -0.03 0.34 0.17 -0.04 3.95 4.38 3m6sH1 SER 124 HB3 -0.03 0.10 -0.01 -0.04 3.93 3.95 3m6sH1 GLN 125 H -0.13 0.31 -0.41 -0.55 8.47 7.70 3m6sH1 GLN 125 HA 0.03 0.08 0.47 -0.75 4.36 4.18 3m6sH1 GLN 125 HB2 -0.09 0.18 0.24 -0.04 2.15 2.45 3m6sH1 GLN 125 HB3 -0.12 -0.07 -0.02 -0.04 2.02 1.77 3m6sH1 GLN 125 HG2 0.19 -0.09 -0.02 -0.04 2.40 2.44 3m6sH1 GLN 125 HG3 0.06 0.04 0.04 -0.04 2.39 2.49 3m6sH1 GLN 125 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 3m6sH1 GLN 125 HE22 -0.02 0.38 0.16 -0.04 7.69 8.17 3m6sH1 LEU 126 H -0.26 0.43 0.01 -0.55 8.37 8.00 3m6sH1 LEU 126 HA -0.09 0.02 0.36 -0.75 4.35 3.89 3m6sH1 LEU 126 HB2 -0.37 0.10 -0.03 -0.04 1.64 1.30 3m6sH1 LEU 126 HB3 -0.29 -0.10 -0.14 -0.04 1.64 1.07 3m6sH1 LEU 126 HG -0.57 0.23 0.01 -0.04 1.64 1.27 3m6sH1 LEU 126 HD13 -1.00 -0.02 -0.16 -0.04 0.93 -0.29 3m6sH1 LEU 126 HD23 -0.72 -0.02 -0.14 -0.04 0.89 -0.04 3m6sH1 LYS 127 H -0.08 0.45 -0.11 -0.55 8.42 8.12 3m6sH1 LYS 127 HA -0.01 0.10 0.31 -0.75 4.32 3.97 3m6sH1 LYS 127 HB2 -0.09 0.08 -0.02 -0.04 1.87 1.81 3m6sH1 LYS 127 HB3 -0.06 -0.08 0.18 -0.04 1.79 1.78 3m6sH1 LYS 127 HG2 -0.11 -0.03 -0.01 -0.04 1.46 1.27 3m6sH1 LYS 127 HG3 -0.10 0.13 -0.30 -0.04 1.46 1.16 3m6sH1 LYS 127 HD2 -0.44 0.08 -0.15 -0.04 1.69 1.13 3m6sH1 LYS 127 HD3 -0.61 -0.10 -0.04 -0.04 1.68 0.88 3m6sH1 LYS 127 HE2 -0.13 -0.02 0.02 -0.04 2.99 2.82 3m6sH1 LYS 127 HE3 -0.14 0.12 0.04 -0.04 2.99 2.97 3m6sH1 ASN 128 H 0.18 0.12 0.17 -0.55 8.53 8.45 3m6sH1 ASN 128 HA 0.19 0.29 0.77 -0.75 4.76 5.26 3m6sH1 ASN 128 HB2 0.16 0.04 0.17 -0.04 2.88 3.21 3m6sH1 ASN 128 HB3 0.12 -0.02 0.07 -0.04 2.79 2.92 3m6sH1 ASN 128 HD21 0.13 -0.02 0.00 -0.04 7.03 7.11 3m6sH1 ASN 128 HD22 0.09 0.01 0.03 -0.04 7.74 7.83 3m6sH1 ASN 129 H 0.35 0.53 -0.31 -0.55 8.53 8.56 3m6sH1 ASN 129 HA 0.35 0.11 0.73 -0.75 4.76 5.20 3m6sH1 ASN 129 HB2 0.38 0.25 0.07 -0.04 2.88 3.54 3m6sH1 ASN 129 HB3 0.49 -0.13 0.02 -0.04 2.79 3.13 3m6sH1 ASN 129 HD21 -0.34 0.14 0.00 -0.04 7.03 6.80 3m6sH1 ASN 129 HD22 0.44 -0.04 -0.02 -0.04 7.74 8.08 3m6sH1 ALA 130 H 0.09 0.37 -0.26 -0.55 8.40 8.06 3m6sH1 ALA 130 HA -0.35 0.16 0.72 -0.75 4.34 4.11 3m6sH1 ALA 130 HB3 -0.42 -0.02 -0.26 -0.04 1.41 0.66 3m6sH1 LYS 131 H -0.46 0.82 0.23 -0.55 8.42 8.46 3m6sH1 LYS 131 HA -0.04 0.14 0.78 -0.75 4.32 4.45 3m6sH1 LYS 131 HB2 -0.57 0.08 0.05 -0.04 1.87 1.39 3m6sH1 LYS 131 HB3 -0.18 -0.11 0.04 -0.04 1.79 1.50 3m6sH1 LYS 131 HG2 0.02 0.03 -0.03 -0.04 1.46 1.44 3m6sH1 LYS 131 HG3 0.15 0.04 -0.02 -0.04 1.46 1.58 3m6sH1 LYS 131 HD2 -0.00 0.01 -0.12 -0.04 1.69 1.54 3m6sH1 LYS 131 HD3 0.07 0.01 -0.04 -0.04 1.68 1.68 3m6sH1 LYS 131 HE2 -0.08 -0.07 -0.05 -0.04 2.99 2.76 3m6sH1 LYS 131 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 3m6sH1 GLU 132 H 0.01 0.21 0.10 -0.55 8.60 8.38 3m6sH1 GLU 132 HA -0.23 0.12 0.78 -0.75 4.29 4.20 3m6sH1 GLU 132 HB2 -0.01 0.03 0.19 -0.04 2.09 2.27 3m6sH1 GLU 132 HB3 -0.07 -0.04 0.05 -0.04 1.99 1.88 3m6sH1 GLU 132 HG2 -0.25 -0.02 0.02 -0.04 2.34 2.05 3m6sH1 GLU 132 HG3 0.12 0.05 -0.00 -0.04 2.34 2.47 3m6sH1 ILE 133 H -0.15 0.43 0.26 -0.55 8.25 8.24 3m6sH1 ILE 133 HA -0.04 0.10 0.65 -0.75 4.18 4.14 3m6sH1 ILE 133 HB -0.06 0.03 0.03 -0.04 1.89 1.85 3m6sH1 ILE 133 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.42 3m6sH1 ILE 133 HG13 -0.06 0.01 -0.08 -0.04 1.21 1.03 3m6sH1 ILE 133 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 3m6sH1 ILE 133 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 3m6sH1 GLY 134 H -0.12 0.04 -0.07 -0.55 8.43 7.73 3m6sH1 GLY 134 HA2 -0.09 -0.04 0.37 -0.51 4.01 3.73 3m6sH1 GLY 134 HA3 -0.04 0.22 0.71 -0.51 4.01 4.39 3m6sH1 ASN 135 H 0.05 0.26 0.24 -0.55 8.53 8.54 3m6sH1 ASN 135 HA 0.03 0.36 0.61 -0.75 4.76 5.00 3m6sH1 ASN 135 HB2 0.02 0.02 -0.19 -0.04 2.88 2.68 3m6sH1 ASN 135 HB3 0.04 0.08 0.28 -0.04 2.79 3.16 3m6sH1 ASN 135 HD21 0.05 -0.04 0.03 -0.04 7.03 7.02 3m6sH1 ASN 135 HD22 0.05 0.05 0.03 -0.04 7.74 7.83 3m6sH1 GLY 136 H 0.01 0.01 -0.24 -0.55 8.43 7.67 3m6sH1 GLY 136 HA2 0.04 -0.02 0.23 -0.51 4.01 3.74 3m6sH1 GLY 136 HA3 0.07 0.06 0.29 -0.51 4.01 3.93 3m6sH1 CYS 137 H -0.02 0.21 -0.50 -0.55 8.50 7.65 3m6sH1 CYS 137 HA 0.12 0.22 1.03 -0.75 4.58 5.20 3m6sH1 CYS 137 HB2 0.02 0.06 -0.01 -0.04 2.97 2.99 3m6sH1 CYS 137 HB3 0.07 0.01 -0.02 -0.04 2.97 2.99 3m6sH1 PHE 138 H 0.17 0.24 0.17 -0.55 8.34 8.36 3m6sH1 PHE 138 HA -0.13 0.26 0.90 -0.75 4.62 4.90 3m6sH1 PHE 138 HB2 -0.34 -0.03 0.03 -0.04 3.15 2.77 3m6sH1 PHE 138 HB3 -0.46 0.01 -0.18 -0.04 3.06 2.39 3m6sH1 PHE 138 HD2 -0.12 0.03 -0.18 -0.04 7.28 6.97 3m6sH1 PHE 138 HE2 -0.24 0.03 -0.06 -0.04 7.38 7.07 3m6sH1 PHE 138 HZ -1.01 0.01 -0.03 -0.04 7.32 6.25 3m6sH1 GLU 139 H -0.13 0.67 0.24 -0.55 8.60 8.83 3m6sH1 GLU 139 HA -0.06 0.14 0.97 -0.75 4.29 4.58 3m6sH1 GLU 139 HB2 -0.07 -0.01 0.04 -0.04 2.09 2.01 3m6sH1 GLU 139 HB3 -0.18 -0.03 0.16 -0.04 1.99 1.90 3m6sH1 GLU 139 HG2 -0.10 0.16 -0.18 -0.04 2.34 2.18 3m6sH1 GLU 139 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 3m6sH1 PHE 140 H 0.06 0.15 0.15 -0.55 8.34 8.15 3m6sH1 PHE 140 HA -0.24 0.11 0.62 -0.75 4.62 4.36 3m6sH1 PHE 140 HB2 -0.25 0.02 0.20 -0.04 3.15 3.07 3m6sH1 PHE 140 HB3 -0.61 -0.05 0.06 -0.04 3.06 2.42 3m6sH1 PHE 140 HD2 -0.31 0.05 0.01 -0.04 7.28 6.99 3m6sH1 PHE 140 HE2 -0.24 -0.00 -0.07 -0.04 7.38 7.03 3m6sH1 PHE 140 HZ -0.24 -0.01 -0.08 -0.04 7.32 6.94 3m6sH1 TYR 141 H 0.08 0.73 0.32 -0.55 8.29 8.86 3m6sH1 TYR 141 HA 0.06 0.14 0.64 -0.75 4.56 4.64 3m6sH1 TYR 141 HB2 0.14 0.05 0.07 -0.04 3.06 3.28 3m6sH1 TYR 141 HB3 0.10 0.07 0.22 -0.04 2.98 3.33 3m6sH1 TYR 141 HD2 0.07 0.03 -0.28 -0.04 7.15 6.93 3m6sH1 TYR 141 HE2 0.04 0.02 -0.19 -0.04 6.85 6.68 3m6sH1 HIS 142 H -0.09 0.09 -0.39 -0.55 8.41 7.48 3m6sH1 HIS 142 HA 0.10 0.17 0.57 -0.75 4.63 4.71 3m6sH1 HIS 142 HB2 0.11 -0.08 0.11 -0.04 3.26 3.36 3m6sH1 HIS 142 HB3 0.14 0.08 -0.24 -0.04 3.20 3.14 3m6sH1 HIS 142 HD2 0.21 0.08 -0.05 -0.04 6.97 7.17 3m6sH1 HIS 142 HE1 -0.82 -0.09 -0.12 -0.04 7.75 6.67 3m6sH1 LYS 143 H 0.18 0.13 0.11 -0.55 8.42 8.29 3m6sH1 LYS 143 HA -0.04 0.08 0.59 -0.75 4.32 4.20 3m6sH1 LYS 143 HB2 0.08 0.04 0.17 -0.04 1.87 2.12 3m6sH1 LYS 143 HB3 0.04 -0.06 0.00 -0.04 1.79 1.73 3m6sH1 LYS 143 HG2 0.02 0.08 0.02 -0.04 1.46 1.54 3m6sH1 LYS 143 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 3m6sH1 LYS 143 HD2 -0.04 -0.10 -0.05 -0.04 1.69 1.46 3m6sH1 LYS 143 HD3 -0.06 -0.04 0.10 -0.04 1.68 1.65 3m6sH1 LYS 143 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 3m6sH1 LYS 143 HE3 -0.04 -0.11 0.02 -0.04 2.99 2.81 3m6sH1 CYS 144 H -0.21 0.22 0.14 -0.55 8.50 8.10 3m6sH1 CYS 144 HA -0.24 0.11 0.90 -0.75 4.58 4.60 3m6sH1 CYS 144 HB2 -1.13 0.10 -0.19 -0.04 2.97 1.72 3m6sH1 CYS 144 HB3 -0.92 0.02 0.15 -0.04 2.97 2.19 3m6sH1 ASP 145 H -0.10 0.16 0.04 -0.55 8.40 7.96 3m6sH1 ASP 145 HA -0.13 0.12 0.57 -0.75 4.63 4.44 3m6sH1 ASP 145 HB2 -0.06 -0.07 0.21 -0.04 2.71 2.75 3m6sH1 ASP 145 HB3 -0.05 0.11 0.10 -0.04 2.70 2.82 3m6sH1 ASN 146 H -0.10 0.19 0.16 -0.55 8.53 8.24 3m6sH1 ASN 146 HA -0.13 0.12 0.37 -0.75 4.76 4.36 3m6sH1 ASN 146 HB2 -0.05 0.00 0.10 -0.04 2.88 2.89 3m6sH1 ASN 146 HB3 -0.04 0.08 0.00 -0.04 2.79 2.79 3m6sH1 ASN 146 HD21 -0.07 0.07 -0.08 -0.04 7.03 6.91 3m6sH1 ASN 146 HD22 -0.04 0.04 -0.02 -0.04 7.74 7.68 3m6sH1 THR 147 H -0.04 0.06 -0.15 -0.55 8.28 7.61 3m6sH1 THR 147 HA -0.01 0.16 0.59 -0.75 4.39 4.38 3m6sH1 THR 147 HB 0.00 0.08 -0.03 -0.04 4.32 4.34 3m6sH1 THR 147 HG23 -0.01 0.02 -0.01 -0.04 1.22 1.19 3m6sH1 CYS 148 H -0.03 -0.02 -0.23 -0.55 8.50 7.67 3m6sH1 CYS 148 HA 0.04 0.10 0.50 -0.75 4.58 4.47 3m6sH1 CYS 148 HB2 -0.01 0.02 0.10 -0.04 2.97 3.05 3m6sH1 CYS 148 HB3 -0.13 -0.03 0.08 -0.04 2.97 2.85 3m6sH1 MET 149 H -0.11 0.71 -0.15 -0.55 8.47 8.38 3m6sH1 MET 149 HA -0.09 0.05 0.29 -0.75 4.52 4.01 3m6sH1 MET 149 HB2 -0.06 0.06 0.06 -0.04 2.15 2.17 3m6sH1 MET 149 HB3 -0.00 -0.02 -0.07 -0.04 2.03 1.89 3m6sH1 MET 149 HG2 -0.20 0.21 -0.20 -0.04 2.63 2.40 3m6sH1 MET 149 HG3 -0.23 -0.08 -0.12 -0.04 2.56 2.09 3m6sH1 MET 149 HE3 -0.15 0.01 0.00 -0.04 2.10 1.92 3m6sH1 GLU 150 H -0.02 0.35 -0.38 -0.55 8.60 8.01 3m6sH1 GLU 150 HA -0.03 0.02 0.45 -0.75 4.29 3.98 3m6sH1 GLU 150 HB2 0.00 0.09 0.09 -0.04 2.09 2.24 3m6sH1 GLU 150 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 3m6sH1 GLU 150 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.23 3m6sH1 GLU 150 HG3 0.01 0.15 0.05 -0.04 2.34 2.50 3m6sH1 SER 151 H 0.03 0.41 -0.25 -0.55 8.46 8.11 3m6sH1 SER 151 HA 0.05 0.04 0.39 -0.75 4.49 4.22 3m6sH1 SER 151 HB2 0.07 0.17 -0.10 -0.04 3.95 4.05 3m6sH1 SER 151 HB3 0.06 0.08 0.11 -0.04 3.93 4.13 3m6sH1 VAL 152 H 0.04 0.39 -0.44 -0.55 8.24 7.67 3m6sH1 VAL 152 HA 0.06 0.02 0.44 -0.75 4.13 3.89 3m6sH1 VAL 152 HB -0.07 0.19 0.10 -0.04 2.12 2.29 3m6sH1 VAL 152 HG13 -0.14 -0.01 -0.07 -0.04 0.97 0.71 3m6sH1 VAL 152 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 3m6sH1 LYS 153 H -0.09 0.28 -0.11 -0.55 8.42 7.95 3m6sH1 LYS 153 HA -0.24 0.05 0.28 -0.75 4.32 3.65 3m6sH1 LYS 153 HB2 -0.08 0.04 0.13 -0.04 1.87 1.92 3m6sH1 LYS 153 HB3 -0.05 -0.07 0.02 -0.04 1.79 1.66 3m6sH1 LYS 153 HG2 -1.38 -0.03 -0.03 -0.04 1.46 -0.02 3m6sH1 LYS 153 HG3 -0.37 0.19 0.01 -0.04 1.46 1.25 3m6sH1 LYS 153 HD2 -0.05 -0.02 -0.11 -0.04 1.69 1.47 3m6sH1 LYS 153 HD3 -0.01 -0.02 -0.08 -0.04 1.68 1.53 3m6sH1 LYS 153 HE2 -0.21 -0.02 -0.11 -0.04 2.99 2.61 3m6sH1 LYS 153 HE3 -0.05 -0.00 -0.16 -0.04 2.99 2.73 3m6sH1 ASN 154 H 0.02 0.37 -0.33 -0.55 8.53 8.04 3m6sH1 ASN 154 HA 0.06 0.21 0.97 -0.75 4.76 5.25 3m6sH1 ASN 154 HB2 0.05 -0.01 0.18 -0.04 2.88 3.06 3m6sH1 ASN 154 HB3 0.05 -0.06 -0.01 -0.04 2.79 2.73 3m6sH1 ASN 154 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.95 3m6sH1 ASN 154 HD22 0.04 -0.05 -0.01 -0.04 7.74 7.67 3m6sH1 GLY 155 H 0.04 0.40 -0.34 -0.55 8.43 7.98 3m6sH1 GLY 155 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 3m6sH1 GLY 155 HA3 0.05 0.04 0.27 -0.51 4.01 3.85 3m6sH1 THR 156 H 0.07 0.37 -0.19 -0.55 8.28 7.98 3m6sH1 THR 156 HA 0.06 0.23 0.90 -0.75 4.39 4.83 3m6sH1 THR 156 HB 0.03 -0.06 0.16 -0.04 4.32 4.41 3m6sH1 THR 156 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 3m6sH1 TYR 157 H 0.19 0.13 -0.32 -0.55 8.29 7.75 3m6sH1 TYR 157 HA 0.07 -0.04 0.36 -0.75 4.56 4.19 3m6sH1 TYR 157 HB2 0.04 -0.03 -0.17 -0.04 3.06 2.87 3m6sH1 TYR 157 HB3 0.06 0.06 -0.07 -0.04 2.98 2.99 3m6sH1 TYR 157 HD2 0.10 0.07 -0.24 -0.04 7.15 7.05 3m6sH1 TYR 157 HE2 0.12 0.01 -0.11 -0.04 6.85 6.82 3m6sH1 ASP 158 H -0.36 0.11 0.09 -0.55 8.40 7.68 3m6sH1 ASP 158 HA -0.08 0.19 0.79 -0.75 4.63 4.77 3m6sH1 ASP 158 HB2 -0.11 0.10 0.10 -0.04 2.71 2.76 3m6sH1 ASP 158 HB3 -0.21 -0.06 0.21 -0.04 2.70 2.60 3m6sH1 TYR 159 H 0.10 0.30 0.07 -0.55 8.29 8.21 3m6sH1 TYR 159 HA 0.07 0.07 0.30 -0.75 4.56 4.24 3m6sH1 TYR 159 HB2 0.20 0.24 0.09 -0.04 3.06 3.55 3m6sH1 TYR 159 HB3 0.06 -0.01 0.14 -0.04 2.98 3.14 3m6sH1 TYR 159 HD2 0.16 0.08 -0.06 -0.04 7.15 7.29 3m6sH1 TYR 159 HE2 0.09 -0.05 -0.03 -0.04 6.85 6.83 3m6sH1 PRO 160 HA -0.15 0.07 0.36 -0.51 4.44 4.21 3m6sH1 PRO 160 HB2 -0.06 0.04 -0.02 -0.04 2.28 2.19 3m6sH1 PRO 160 HB3 -0.00 0.05 0.07 -0.04 2.02 2.11 3m6sH1 PRO 160 HG2 0.02 0.07 0.05 -0.04 2.03 2.14 3m6sH1 PRO 160 HG3 0.13 0.08 0.07 -0.04 2.03 2.27 3m6sH1 PRO 160 HD2 -0.01 0.04 -0.03 -0.04 3.68 3.64 3m6sH1 PRO 160 HD3 0.19 0.13 0.18 -0.04 3.65 4.11 3m6sH1 LYS 161 H -0.20 0.14 -0.33 -0.55 8.42 7.48 3m6sH1 LYS 161 HA -0.29 0.03 0.34 -0.75 4.32 3.64 3m6sH1 LYS 161 HB2 -0.32 -0.05 0.08 -0.04 1.87 1.54 3m6sH1 LYS 161 HB3 -0.73 0.17 0.04 -0.04 1.79 1.23 3m6sH1 LYS 161 HG2 -1.00 -0.01 -0.04 -0.04 1.46 0.37 3m6sH1 LYS 161 HG3 -0.40 -0.01 0.09 -0.04 1.46 1.09 3m6sH1 LYS 161 HD2 -0.23 0.00 0.03 -0.04 1.69 1.46 3m6sH1 LYS 161 HD3 -0.32 -0.00 0.03 -0.04 1.68 1.35 3m6sH1 LYS 161 HE2 -0.22 0.00 0.02 -0.04 2.99 2.75 3m6sH1 LYS 161 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 3m6sH1 TYR 162 H -0.22 0.41 -0.39 -0.55 8.29 7.53 3m6sH1 TYR 162 HA -0.24 0.15 0.92 -0.75 4.56 4.64 3m6sH1 TYR 162 HB2 -0.37 0.13 0.03 -0.04 3.06 2.81 3m6sH1 TYR 162 HB3 -0.83 -0.07 0.10 -0.04 2.98 2.14 3m6sH1 TYR 162 HD2 -0.46 0.13 0.02 -0.04 7.15 6.79 3m6sH1 TYR 162 HE2 -0.19 -0.04 0.02 -0.04 6.85 6.59 3m6sH1 SER 163 H -0.22 0.44 -0.02 -0.55 8.46 8.11 3m6sH1 SER 163 HA -0.17 0.06 0.24 -0.75 4.49 3.88 3m6sH1 SER 163 HB2 -0.11 -0.00 0.01 -0.04 3.95 3.81 3m6sH1 SER 163 HB3 -0.54 0.05 0.07 -0.04 3.93 3.47 3m6sH1 GLU 164 H -0.08 0.18 -0.11 -0.55 8.60 8.05 3m6sH1 GLU 164 HA -0.02 0.10 0.45 -0.75 4.29 4.06 3m6sH1 GLU 164 HB2 -0.05 -0.00 0.10 -0.04 2.09 2.10 3m6sH1 GLU 164 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 3m6sH1 GLU 164 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 3m6sH1 GLU 164 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.28 3m6sH1 GLU 165 H -0.01 0.12 -0.12 -0.55 8.60 8.04 3m6sH1 GLU 165 HA 0.04 0.03 0.43 -0.75 4.29 4.03 3m6sH1 GLU 165 HB2 0.03 -0.04 0.16 -0.04 2.09 2.21 3m6sH1 GLU 165 HB3 0.09 0.12 0.17 -0.04 1.99 2.33 3m6sH1 GLU 165 HG2 0.16 0.14 -0.04 -0.04 2.34 2.55 3m6sH1 GLU 165 HG3 0.08 -0.01 0.11 -0.04 2.34 2.48 3m6sH1 ALA 166 H 0.09 0.49 -0.16 -0.55 8.40 8.27 3m6sH1 ALA 166 HA 0.23 0.24 0.32 -0.75 4.34 4.38 3m6sH1 ALA 166 HB3 0.25 0.01 0.06 -0.04 1.41 1.68 3m6sH1 LYS 167 H 0.01 0.52 -0.08 -0.55 8.42 8.32 3m6sH1 LYS 167 HA -0.09 0.05 0.34 -0.75 4.32 3.87 3m6sH1 LYS 167 HB2 -0.02 -0.05 0.10 -0.04 1.87 1.86 3m6sH1 LYS 167 HB3 0.00 0.14 0.17 -0.04 1.79 2.06 3m6sH1 LYS 167 HG2 -0.01 -0.03 0.07 -0.04 1.46 1.46 3m6sH1 LYS 167 HG3 -0.01 0.04 -0.28 -0.04 1.46 1.17 3m6sH1 LYS 167 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.61 3m6sH1 LYS 167 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3m6sH1 LYS 167 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3m6sH1 LYS 167 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3m6sH1 LEU 168 H -0.00 0.49 -0.19 -0.55 8.37 8.12 3m6sH1 LEU 168 HA -0.02 0.00 0.58 -0.75 4.35 4.17 3m6sH1 LEU 168 HB2 0.01 0.19 0.22 -0.04 1.64 2.03 3m6sH1 LEU 168 HB3 0.01 -0.04 0.01 -0.04 1.64 1.59 3m6sH1 LEU 168 HG -0.00 -0.01 0.06 -0.04 1.64 1.64 3m6sH1 LEU 168 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3m6sH1 LEU 168 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.87 3m6sH1 ASN 169 H 0.01 0.46 -0.02 -0.55 8.53 8.43 3m6sH1 ASN 169 HA 0.02 0.01 0.46 -0.75 4.76 4.49 3m6sH1 ASN 169 HB2 0.11 0.25 0.25 -0.04 2.88 3.44 3m6sH1 ASN 169 HB3 0.14 -0.09 0.13 -0.04 2.79 2.93 3m6sH1 ASN 169 HD21 0.10 -0.20 0.02 -0.04 7.03 6.90 3m6sH1 ASN 169 HD22 0.16 0.33 0.01 -0.04 7.74 8.19 3m6sH1 ARG 170 H -0.17 0.22 -0.64 -0.55 8.46 7.32 3m6sH1 ARG 170 HA -0.54 0.03 0.32 -0.75 4.34 3.40 3m6sH1 ARG 170 HB2 -0.53 0.14 0.07 -0.04 1.90 1.54 3m6sH1 ARG 170 HB3 -0.22 0.06 0.09 -0.04 1.80 1.68 3m6sH1 ARG 170 HG2 -0.21 -0.07 0.08 -0.04 1.67 1.44 3m6sH1 ARG 170 HG3 -0.74 -0.03 0.06 -0.04 1.67 0.92 3m6sH1 ARG 170 HD2 -0.06 -0.08 0.01 -0.04 3.22 3.06 3m6sH1 ARG 170 HD3 -0.43 0.12 -0.02 -0.04 3.22 2.84 3m6sH1 GLU 171 H -0.06 0.31 -0.54 -0.55 8.60 7.76 3m6sH1 GLU 171 HA -0.03 0.07 0.44 -0.75 4.29 4.02 3m6sH1 GLU 171 HB2 -0.01 0.12 0.07 -0.04 2.09 2.22 3m6sH1 GLU 171 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.94 3m6sH1 GLU 171 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 3m6sH1 GLU 171 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.27