============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 23 0.900 -16.450 33.667 -15.127 -99.200 -91.000 TYR 52 0.840 -3.317 -3.275 -11.635 -99.200 -91.000 TRP 59 1.040 -10.614 -2.272 -9.949 -99.200 -91.000 TRP6 59 1.020 -12.537 -2.406 -8.587 -99.200 -91.000 TYR 60 0.840 -9.307 -4.444 -3.078 -99.200 -91.000 TYR 62 0.840 -4.732 3.387 -9.826 -99.200 -91.000 TRP 73 1.040 4.009 1.364 -10.551 -99.200 -91.000 TRP6 73 1.020 3.392 2.331 -8.488 -99.200 -91.000 TRP 79 1.040 1.267 -2.450 -7.618 -99.200 -91.000 TRP6 79 1.020 -0.286 -0.915 -6.719 -99.200 -91.000 TYR 88 0.840 5.649 7.658 -8.896 -99.200 -91.000 TYR 107 0.840 1.621 -15.932 -8.412 -99.200 -91.000 HIS 109 0.900 -3.550 -7.780 -0.089 -99.200 -91.000 TYR 112 0.840 -4.724 5.389 1.486 -99.200 -91.000 TYR 129 0.840 -16.933 -10.346 -3.408 -99.200 -91.000 PHE 134 1.000 -20.833 -1.972 -0.445 -99.200 -91.000 TYR 149 0.840 3.716 -6.876 5.581 -99.200 -91.000 TYR 151 0.840 3.962 0.487 5.421 -99.200 -91.000 HIS 153 0.900 5.411 6.546 2.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3aA12 MET 1 HA 0.00 -0.03 0.12 -0.75 4.52 3.86 2k3aA12 MET 1 HB2 0.00 0.03 -0.06 -0.04 2.15 2.07 2k3aA12 MET 1 HB3 0.00 -0.13 0.10 -0.04 2.03 1.96 2k3aA12 MET 1 HG2 0.00 0.01 0.01 -0.04 2.63 2.61 2k3aA12 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.55 2k3aA12 MET 1 HE3 0.00 0.00 0.01 -0.04 2.10 2.07 2k3aA12 LYS 2 H 0.00 0.10 0.05 -0.55 8.42 8.02 2k3aA12 LYS 2 HA 0.00 0.06 0.56 -0.75 4.32 4.19 2k3aA12 LYS 2 HB2 0.00 0.01 0.20 -0.04 1.87 2.04 2k3aA12 LYS 2 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 2k3aA12 LYS 2 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2k3aA12 LYS 2 HG3 0.00 0.03 0.02 -0.04 1.46 1.46 2k3aA12 LYS 2 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2k3aA12 LYS 2 HD3 0.00 -0.10 0.03 -0.04 1.68 1.57 2k3aA12 LYS 2 HE2 0.00 -0.01 0.09 -0.04 2.99 3.03 2k3aA12 LYS 2 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 2k3aA12 LYS 3 H 0.00 0.27 0.21 -0.55 8.42 8.34 2k3aA12 LYS 3 HA 0.00 0.21 0.78 -0.75 4.32 4.56 2k3aA12 LYS 3 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 2k3aA12 LYS 3 HB3 0.00 0.07 -0.07 -0.04 1.79 1.75 2k3aA12 LYS 3 HG2 0.00 -0.05 -0.02 -0.04 1.46 1.35 2k3aA12 LYS 3 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 2k3aA12 LYS 3 HD2 0.00 0.17 0.05 -0.04 1.69 1.87 2k3aA12 LYS 3 HD3 0.00 -0.09 0.18 -0.04 1.68 1.73 2k3aA12 LYS 3 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 2k3aA12 LYS 3 HE3 0.00 0.05 0.05 -0.04 2.99 3.04 2k3aA12 LEU 4 H 0.00 0.09 -0.31 -0.55 8.37 7.61 2k3aA12 LEU 4 HA 0.00 0.10 0.47 -0.75 4.35 4.16 2k3aA12 LEU 4 HB2 0.00 -0.02 0.13 -0.04 1.64 1.72 2k3aA12 LEU 4 HB3 0.00 0.07 0.01 -0.04 1.64 1.68 2k3aA12 LEU 4 HG 0.00 -0.10 0.04 -0.04 1.64 1.53 2k3aA12 LEU 4 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 2k3aA12 LEU 4 HD23 0.00 0.02 -0.04 -0.04 0.89 0.83 2k3aA12 VAL 5 H 0.00 0.30 0.30 -0.55 8.24 8.29 2k3aA12 VAL 5 HA 0.00 0.09 0.66 -0.75 4.13 4.13 2k3aA12 VAL 5 HB 0.00 0.08 0.10 -0.04 2.12 2.25 2k3aA12 VAL 5 HG13 0.00 0.03 0.06 -0.04 0.97 1.02 2k3aA12 VAL 5 HG23 0.00 -0.12 0.06 -0.04 0.95 0.85 2k3aA12 THR 6 H 0.00 0.13 0.14 -0.55 8.28 8.01 2k3aA12 THR 6 HA 0.00 0.22 0.64 -0.75 4.39 4.49 2k3aA12 THR 6 HB 0.00 0.01 0.14 -0.04 4.32 4.43 2k3aA12 THR 6 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2k3aA12 ALA 7 H 0.00 0.00 -0.25 -0.55 8.40 7.61 2k3aA12 ALA 7 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2k3aA12 ALA 7 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2k3aA12 THR 8 H 0.00 0.30 0.30 -0.55 8.28 8.33 2k3aA12 THR 8 HA 0.00 0.05 0.48 -0.75 4.39 4.16 2k3aA12 THR 8 HB 0.00 0.08 -0.07 -0.04 4.32 4.29 2k3aA12 THR 8 HG23 0.00 0.04 -0.04 -0.04 1.22 1.18 2k3aA12 THR 9 H 0.00 0.12 0.11 -0.55 8.28 7.97 2k3aA12 THR 9 HA 0.00 0.09 0.57 -0.75 4.39 4.29 2k3aA12 THR 9 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 2k3aA12 THR 9 HG23 0.00 0.00 -0.13 -0.04 1.22 1.05 2k3aA12 LEU 10 H 0.00 0.26 0.27 -0.55 8.37 8.35 2k3aA12 LEU 10 HA 0.00 0.09 0.55 -0.75 4.35 4.24 2k3aA12 LEU 10 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 2k3aA12 LEU 10 HB3 0.00 0.09 -0.14 -0.04 1.64 1.55 2k3aA12 LEU 10 HG 0.00 -0.02 -0.14 -0.04 1.64 1.44 2k3aA12 LEU 10 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 2k3aA12 LEU 10 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2k3aA12 THR 11 H 0.00 0.26 0.20 -0.55 8.28 8.19 2k3aA12 THR 11 HA 0.00 0.12 0.56 -0.75 4.39 4.31 2k3aA12 THR 11 HB 0.00 0.11 -0.13 -0.04 4.32 4.25 2k3aA12 THR 11 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 2k3aA12 ALA 12 H 0.00 0.30 0.23 -0.55 8.40 8.38 2k3aA12 ALA 12 HA -0.00 0.09 0.48 -0.75 4.34 4.16 2k3aA12 ALA 12 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2k3aA12 GLY 13 H -0.00 0.07 0.07 -0.55 8.43 8.03 2k3aA12 GLY 13 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.85 2k3aA12 GLY 13 HA3 -0.00 0.23 0.87 -0.51 4.01 4.60 2k3aA12 ILE 14 H -0.00 0.07 0.14 -0.55 8.25 7.91 2k3aA12 ILE 14 HA 0.00 0.12 0.78 -0.75 4.18 4.33 2k3aA12 ILE 14 HB -0.00 0.03 0.00 -0.04 1.89 1.88 2k3aA12 ILE 14 HG12 -0.00 0.03 0.05 -0.04 1.49 1.53 2k3aA12 ILE 14 HG13 -0.00 -0.10 0.16 -0.04 1.21 1.23 2k3aA12 ILE 14 HG23 -0.00 -0.00 0.00 -0.04 0.93 0.89 2k3aA12 ILE 14 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 2k3aA12 GLY 15 H 0.00 0.10 0.16 -0.55 8.43 8.14 2k3aA12 GLY 15 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 2k3aA12 GLY 15 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 2k3aA12 ALA 16 H 0.00 0.16 0.14 -0.55 8.40 8.16 2k3aA12 ALA 16 HA 0.00 0.13 0.72 -0.75 4.34 4.43 2k3aA12 ALA 16 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 2k3aA12 ALA 17 H -0.00 0.13 0.10 -0.55 8.40 8.08 2k3aA12 ALA 17 HA 0.00 0.08 0.58 -0.75 4.34 4.25 2k3aA12 ALA 17 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 2k3aA12 ILE 18 H 0.00 0.09 0.16 -0.55 8.25 7.95 2k3aA12 ILE 18 HA 0.00 0.10 0.58 -0.75 4.18 4.11 2k3aA12 ILE 18 HB 0.00 0.03 0.10 -0.04 1.89 1.98 2k3aA12 ILE 18 HG12 0.00 0.02 -0.32 -0.04 1.49 1.15 2k3aA12 ILE 18 HG13 0.00 0.00 0.05 -0.04 1.21 1.23 2k3aA12 ILE 18 HG23 0.00 -0.01 0.02 -0.04 0.93 0.90 2k3aA12 ILE 18 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 2k3aA12 VAL 19 H 0.00 0.17 0.16 -0.55 8.24 8.03 2k3aA12 VAL 19 HA -0.01 0.17 0.90 -0.75 4.13 4.44 2k3aA12 VAL 19 HB -0.00 0.07 0.01 -0.04 2.12 2.15 2k3aA12 VAL 19 HG13 0.00 -0.01 0.14 -0.04 0.97 1.06 2k3aA12 VAL 19 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2k3aA12 GLY 20 H -0.01 0.20 0.05 -0.55 8.43 8.13 2k3aA12 GLY 20 HA2 -0.01 0.14 0.51 -0.51 4.01 4.14 2k3aA12 GLY 20 HA3 -0.01 0.03 0.36 -0.51 4.01 3.87 2k3aA12 LEU 21 H -0.02 0.51 -0.23 -0.55 8.37 8.08 2k3aA12 LEU 21 HA -0.10 -0.03 0.30 -0.75 4.35 3.77 2k3aA12 LEU 21 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.58 2k3aA12 LEU 21 HB3 -0.03 0.01 0.15 -0.04 1.64 1.72 2k3aA12 LEU 21 HG -0.46 0.10 -0.20 -0.04 1.64 1.05 2k3aA12 LEU 21 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 2k3aA12 LEU 21 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 2k3aA12 ASP 22 H -0.14 0.09 0.27 -0.55 8.40 8.07 2k3aA12 ASP 22 HA -0.10 0.11 0.60 -0.75 4.63 4.49 2k3aA12 ASP 22 HB2 -0.05 -0.16 0.11 -0.04 2.71 2.57 2k3aA12 ASP 22 HB3 -0.05 0.11 0.13 -0.04 2.70 2.85 2k3aA12 HIS 23 H 0.01 0.13 0.19 -0.55 8.41 8.20 2k3aA12 HIS 23 HA -0.00 0.20 0.83 -0.75 4.63 4.91 2k3aA12 HIS 23 HB2 -0.00 0.01 0.06 -0.04 3.26 3.29 2k3aA12 HIS 23 HB3 -0.00 -0.01 0.18 -0.04 3.20 3.33 2k3aA12 HIS 23 HD2 -0.00 -0.03 0.02 -0.04 6.97 6.91 2k3aA12 HIS 23 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2k3aA12 GLY 24 H 0.02 -0.01 0.05 -0.55 8.43 7.94 2k3aA12 GLY 24 HA2 0.02 0.01 0.36 -0.51 4.01 3.88 2k3aA12 GLY 24 HA3 0.04 0.29 0.89 -0.51 4.01 4.71 2k3aA12 ASN 25 H 0.01 0.18 0.11 -0.55 8.53 8.29 2k3aA12 ASN 25 HA 0.00 0.04 0.33 -0.75 4.76 4.38 2k3aA12 ASN 25 HB2 0.01 -0.03 -0.18 -0.04 2.88 2.64 2k3aA12 ASN 25 HB3 0.01 0.21 -0.02 -0.04 2.79 2.95 2k3aA12 ASN 25 HD21 0.01 -0.02 0.03 -0.04 7.03 7.00 2k3aA12 ASN 25 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 2k3aA12 GLU 26 H 0.01 -0.04 -0.96 -0.55 8.60 7.06 2k3aA12 GLU 26 HA 0.00 0.03 0.37 -0.75 4.29 3.94 2k3aA12 GLU 26 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2k3aA12 GLU 26 HB3 -0.01 0.08 0.06 -0.04 1.99 2.09 2k3aA12 GLU 26 HG2 0.01 0.11 0.07 -0.04 2.34 2.50 2k3aA12 GLU 26 HG3 -0.01 -0.06 0.09 -0.04 2.34 2.32 2k3aA12 ALA 27 H -0.00 0.05 0.16 -0.55 8.40 8.06 2k3aA12 ALA 27 HA -0.01 0.11 0.40 -0.75 4.34 4.09 2k3aA12 ALA 27 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2k3aA12 ASP 28 H -0.01 0.13 0.10 -0.55 8.40 8.07 2k3aA12 ASP 28 HA -0.01 0.09 0.55 -0.75 4.63 4.50 2k3aA12 ASP 28 HB2 -0.01 0.01 0.21 -0.04 2.71 2.88 2k3aA12 ASP 28 HB3 -0.01 0.02 0.05 -0.04 2.70 2.73 2k3aA12 ALA 29 H -0.01 0.29 0.17 -0.55 8.40 8.31 2k3aA12 ALA 29 HA -0.01 0.17 0.85 -0.75 4.34 4.60 2k3aA12 ALA 29 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2k3aA12 ALA 30 H -0.00 0.30 0.06 -0.55 8.40 8.21 2k3aA12 ALA 30 HA -0.01 0.09 0.79 -0.75 4.34 4.46 2k3aA12 ALA 30 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 2k3aA12 GLU 31 H -0.00 0.15 0.09 -0.55 8.60 8.29 2k3aA12 GLU 31 HA 0.00 0.17 0.49 -0.75 4.29 4.20 2k3aA12 GLU 31 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2k3aA12 GLU 31 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2k3aA12 GLU 31 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 2k3aA12 GLU 31 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.34 2k3aA12 GLN 32 H -0.00 -0.05 -0.20 -0.55 8.47 7.68 2k3aA12 GLN 32 HA 0.00 0.02 0.39 -0.75 4.36 4.02 2k3aA12 GLN 32 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 2k3aA12 GLN 32 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2k3aA12 GLN 32 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2k3aA12 GLN 32 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.32 2k3aA12 GLN 32 HE21 0.00 0.01 -0.06 -0.04 6.97 6.89 2k3aA12 GLN 32 HE22 0.00 -0.06 -0.31 -0.04 7.69 7.28 2k3aA12 THR 33 H 0.00 0.24 0.33 -0.55 8.28 8.30 2k3aA12 THR 33 HA 0.01 0.08 0.53 -0.75 4.39 4.25 2k3aA12 THR 33 HB 0.01 0.12 -0.16 -0.04 4.32 4.25 2k3aA12 THR 33 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2k3aA12 GLN 34 H 0.01 0.17 0.10 -0.55 8.47 8.20 2k3aA12 GLN 34 HA 0.00 0.25 0.97 -0.75 4.36 4.83 2k3aA12 GLN 34 HB2 0.00 0.04 -0.00 -0.04 2.15 2.15 2k3aA12 GLN 34 HB3 0.01 0.01 -0.00 -0.04 2.02 1.99 2k3aA12 GLN 34 HG2 0.01 -0.03 0.21 -0.04 2.40 2.55 2k3aA12 GLN 34 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 2k3aA12 GLN 34 HE21 0.01 0.01 0.08 -0.04 6.97 7.03 2k3aA12 GLN 34 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 2k3aA12 PRO 35 HA 0.01 -0.00 0.35 -0.51 4.44 4.28 2k3aA12 PRO 35 HB2 0.00 0.14 0.13 -0.04 2.28 2.52 2k3aA12 PRO 35 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 2k3aA12 PRO 35 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 2k3aA12 PRO 35 HG3 0.00 0.03 0.10 -0.04 2.03 2.11 2k3aA12 PRO 35 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 2k3aA12 PRO 35 HD3 0.00 0.23 0.08 -0.04 3.65 3.92 2k3aA12 THR 36 H 0.01 0.31 0.40 -0.55 8.28 8.46 2k3aA12 THR 36 HA -0.00 0.11 0.72 -0.75 4.39 4.47 2k3aA12 THR 36 HB 0.01 0.01 0.13 -0.04 4.32 4.42 2k3aA12 THR 36 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 2k3aA12 ASN 37 H 0.01 0.00 0.02 -0.55 8.53 8.02 2k3aA12 ASN 37 HA -0.00 0.12 0.71 -0.75 4.76 4.83 2k3aA12 ASN 37 HB2 0.01 0.05 0.05 -0.04 2.88 2.95 2k3aA12 ASN 37 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 2k3aA12 ASN 37 HD21 0.01 0.26 -0.26 -0.04 7.03 7.00 2k3aA12 ASN 37 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2k3aA12 GLN 38 H -0.01 0.08 0.10 -0.55 8.47 8.10 2k3aA12 GLN 38 HA -0.00 0.09 0.45 -0.75 4.36 4.15 2k3aA12 GLN 38 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 2k3aA12 GLN 38 HB3 -0.01 0.02 0.07 -0.04 2.02 2.05 2k3aA12 GLN 38 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 2k3aA12 GLN 38 HG3 -0.01 -0.07 0.11 -0.04 2.39 2.38 2k3aA12 GLN 38 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2k3aA12 GLN 38 HE22 -0.01 0.01 -0.10 -0.04 7.69 7.55 2k3aA12 SER 39 H -0.00 0.09 0.14 -0.55 8.46 8.15 2k3aA12 SER 39 HA -0.00 0.07 0.44 -0.75 4.49 4.24 2k3aA12 SER 39 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.05 2k3aA12 SER 39 HB3 -0.00 0.01 0.02 -0.04 3.93 3.92 2k3aA12 THR 40 H -0.01 0.28 0.27 -0.55 8.28 8.27 2k3aA12 THR 40 HA -0.01 0.08 0.65 -0.75 4.39 4.35 2k3aA12 THR 40 HB -0.01 0.05 -0.21 -0.04 4.32 4.11 2k3aA12 THR 40 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.13 2k3aA12 THR 41 H -0.02 0.23 0.17 -0.55 8.28 8.11 2k3aA12 THR 41 HA -0.03 0.17 0.76 -0.75 4.39 4.54 2k3aA12 THR 41 HB -0.01 0.04 -0.05 -0.04 4.32 4.26 2k3aA12 THR 41 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 2k3aA12 GLN 42 H -0.04 0.23 0.18 -0.55 8.47 8.30 2k3aA12 GLN 42 HA -0.02 0.16 0.69 -0.75 4.36 4.44 2k3aA12 GLN 42 HB2 -0.03 -0.11 0.17 -0.04 2.15 2.13 2k3aA12 GLN 42 HB3 -0.03 0.12 -0.27 -0.04 2.02 1.80 2k3aA12 GLN 42 HG2 -0.07 -0.04 -0.15 -0.04 2.40 2.10 2k3aA12 GLN 42 HG3 -0.09 -0.03 -0.16 -0.04 2.39 2.07 2k3aA12 GLN 42 HE21 -0.17 -0.07 -0.11 -0.04 6.97 6.57 2k3aA12 GLN 42 HE22 -0.08 0.29 0.07 -0.04 7.69 7.93 2k3aA12 SER 43 H -0.03 0.18 0.10 -0.55 8.46 8.17 2k3aA12 SER 43 HA -0.00 0.11 0.32 -0.75 4.49 4.17 2k3aA12 SER 43 HB2 0.00 0.08 0.13 -0.04 3.95 4.12 2k3aA12 SER 43 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 2k3aA12 THR 44 H -0.06 0.18 -0.77 -0.55 8.28 7.08 2k3aA12 THR 44 HA -0.10 0.12 0.42 -0.75 4.39 4.07 2k3aA12 THR 44 HB -0.26 0.00 0.01 -0.04 4.32 4.03 2k3aA12 THR 44 HG23 -0.41 -0.01 -0.08 -0.04 1.22 0.68 2k3aA12 SER 45 H 0.19 0.28 0.19 -0.55 8.46 8.57 2k3aA12 SER 45 HA 0.09 0.17 0.86 -0.75 4.49 4.86 2k3aA12 SER 45 HB2 0.08 0.01 0.18 -0.04 3.95 4.17 2k3aA12 SER 45 HB3 0.05 -0.04 0.07 -0.04 3.93 3.97 2k3aA12 GLY 46 H 0.22 0.15 -0.13 -0.55 8.43 8.13 2k3aA12 GLY 46 HA2 0.03 0.07 0.65 -0.51 4.01 4.25 2k3aA12 GLY 46 HA3 0.02 0.19 0.16 -0.51 4.01 3.87 2k3aA12 SER 47 H -0.19 -0.02 0.17 -0.55 8.46 7.87 2k3aA12 SER 47 HA -0.05 0.12 0.49 -0.75 4.49 4.29 2k3aA12 SER 47 HB2 -0.21 -0.34 0.06 -0.04 3.95 3.41 2k3aA12 SER 47 HB3 -0.12 0.04 0.03 -0.04 3.93 3.84 2k3aA12 SER 48 H -0.02 0.03 0.15 -0.55 8.46 8.08 2k3aA12 SER 48 HA -0.00 0.27 0.72 -0.75 4.49 4.73 2k3aA12 SER 48 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 2k3aA12 SER 48 HB3 -0.01 0.07 0.05 -0.04 3.93 4.01 2k3aA12 ALA 49 H 0.01 -0.01 0.11 -0.55 8.40 7.97 2k3aA12 ALA 49 HA 0.08 0.15 0.40 -0.75 4.34 4.22 2k3aA12 ALA 49 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 2k3aA12 ASN 50 H 0.09 0.15 0.10 -0.55 8.53 8.32 2k3aA12 ASN 50 HA -0.19 0.04 0.60 -0.75 4.76 4.45 2k3aA12 ASN 50 HB2 0.19 0.03 0.17 -0.04 2.88 3.23 2k3aA12 ASN 50 HB3 0.25 -0.04 -0.00 -0.04 2.79 2.96 2k3aA12 ASN 50 HD21 0.04 0.06 -0.03 -0.04 7.03 7.06 2k3aA12 ASN 50 HD22 0.10 -0.04 0.08 -0.04 7.74 7.84 2k3aA12 LEU 51 H -0.37 0.19 0.22 -0.55 8.37 7.87 2k3aA12 LEU 51 HA -0.12 0.13 0.58 -0.75 4.35 4.18 2k3aA12 LEU 51 HB2 -0.56 0.26 0.14 -0.04 1.64 1.45 2k3aA12 LEU 51 HB3 -0.27 -0.02 0.10 -0.04 1.64 1.41 2k3aA12 LEU 51 HG -0.26 0.02 -0.06 -0.04 1.64 1.30 2k3aA12 LEU 51 HD13 -0.22 -0.00 -0.14 -0.04 0.93 0.53 2k3aA12 LEU 51 HD23 -0.10 -0.00 -0.11 -0.04 0.89 0.63 2k3aA12 TYR 52 H -0.11 -0.07 -0.15 -0.55 8.29 7.41 2k3aA12 TYR 52 HA 0.01 0.15 0.50 -0.75 4.56 4.47 2k3aA12 TYR 52 HB2 0.23 -0.01 -0.04 -0.04 3.06 3.20 2k3aA12 TYR 52 HB3 0.08 -0.16 0.15 -0.04 2.98 3.01 2k3aA12 TYR 52 HD2 -0.00 0.02 -0.07 -0.04 7.15 7.06 2k3aA12 TYR 52 HE2 0.17 0.01 -0.08 -0.04 6.85 6.91 2k3aA12 THR 53 H 0.13 0.06 0.14 -0.55 8.28 8.06 2k3aA12 THR 53 HA -0.13 0.28 0.88 -0.75 4.39 4.66 2k3aA12 THR 53 HB -0.05 0.08 -0.05 -0.04 4.32 4.26 2k3aA12 THR 53 HG23 -0.09 -0.02 -0.11 -0.04 1.22 0.95 2k3aA12 ALA 54 H -0.49 0.21 0.09 -0.55 8.40 7.67 2k3aA12 ALA 54 HA -2.71 -0.00 0.38 -0.75 4.34 1.26 2k3aA12 ALA 54 HB3 -0.62 0.03 0.14 -0.04 1.41 0.93 2k3aA12 GLY 55 H -0.53 0.17 0.34 -0.55 8.43 7.87 2k3aA12 GLY 55 HA2 -0.09 0.06 0.34 -0.51 4.01 3.80 2k3aA12 GLY 55 HA3 -0.17 0.13 0.55 -0.51 4.01 4.01 2k3aA12 GLN 56 H -0.11 0.34 0.17 -0.55 8.47 8.32 2k3aA12 GLN 56 HA -0.06 0.14 0.52 -0.75 4.36 4.21 2k3aA12 GLN 56 HB2 -0.06 -0.03 0.17 -0.04 2.15 2.19 2k3aA12 GLN 56 HB3 -0.22 -0.07 0.13 -0.04 2.02 1.81 2k3aA12 GLN 56 HG2 -0.07 0.08 0.08 -0.04 2.40 2.44 2k3aA12 GLN 56 HG3 -0.06 0.05 0.10 -0.04 2.39 2.44 2k3aA12 GLN 56 HE21 -0.08 0.01 0.04 -0.04 6.97 6.90 2k3aA12 GLN 56 HE22 0.10 0.06 -0.01 -0.04 7.69 7.80 2k3aA12 CYS 57 H -0.12 0.23 0.28 -0.55 8.50 8.34 2k3aA12 CYS 57 HA -0.89 0.14 0.54 -0.75 4.58 3.61 2k3aA12 CYS 57 HB2 -0.10 0.14 0.23 -0.04 2.97 3.19 2k3aA12 CYS 57 HB3 0.14 0.12 0.25 -0.04 2.97 3.45 2k3aA12 THR 58 H -0.46 0.10 -0.10 -0.55 8.28 7.27 2k3aA12 THR 58 HA -0.69 0.11 0.33 -0.75 4.39 3.38 2k3aA12 THR 58 HB -0.41 0.06 0.00 -0.04 4.32 3.93 2k3aA12 THR 58 HG23 -1.08 0.03 -0.01 -0.04 1.22 0.11 2k3aA12 TRP 59 H -0.15 0.26 -0.74 -0.55 7.97 6.79 2k3aA12 TRP 59 HA 0.07 0.07 0.45 -0.75 4.62 4.46 2k3aA12 TRP 59 HB2 -0.01 -0.05 0.05 -0.04 3.23 3.18 2k3aA12 TRP 59 HB3 -0.05 0.22 0.17 -0.04 3.23 3.53 2k3aA12 TRP 59 HD1 0.10 -0.04 -0.33 -0.04 7.22 6.91 2k3aA12 TRP 59 HE1 0.07 0.07 -0.15 -0.04 10.20 10.15 2k3aA12 TRP 59 HE3 0.30 0.02 -0.02 -0.04 7.59 7.85 2k3aA12 TRP 59 HZ2 0.08 0.04 -0.05 -0.04 7.44 7.47 2k3aA12 TRP 59 HZ3 0.19 0.06 -0.03 -0.04 7.13 7.31 2k3aA12 TRP 59 HH2 0.11 0.05 -0.03 -0.04 7.19 7.27 2k3aA12 TYR 60 H -0.08 0.33 0.04 -0.55 8.29 8.04 2k3aA12 TYR 60 HA -0.58 0.10 0.38 -0.75 4.56 3.70 2k3aA12 TYR 60 HB2 0.01 0.01 0.04 -0.04 3.06 3.08 2k3aA12 TYR 60 HB3 0.24 0.04 0.07 -0.04 2.98 3.29 2k3aA12 TYR 60 HD2 0.27 0.01 -0.07 -0.04 7.15 7.32 2k3aA12 TYR 60 HE2 0.10 0.10 0.07 -0.04 6.85 7.08 2k3aA12 VAL 61 H -0.37 0.40 -0.15 -0.55 8.24 7.57 2k3aA12 VAL 61 HA 0.09 0.07 0.50 -0.75 4.13 4.04 2k3aA12 VAL 61 HB -0.17 0.03 -0.07 -0.04 2.12 1.88 2k3aA12 VAL 61 HG13 0.10 -0.02 -0.26 -0.04 0.97 0.75 2k3aA12 VAL 61 HG23 -0.16 0.08 -0.01 -0.04 0.95 0.82 2k3aA12 TYR 62 H 0.08 0.23 -0.62 -0.55 8.29 7.43 2k3aA12 TYR 62 HA 0.06 0.01 0.27 -0.75 4.56 4.15 2k3aA12 TYR 62 HB2 0.11 0.29 0.18 -0.04 3.06 3.60 2k3aA12 TYR 62 HB3 -0.13 0.14 0.07 -0.04 2.98 3.02 2k3aA12 TYR 62 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.99 2k3aA12 TYR 62 HE2 -0.26 -0.02 -0.27 -0.04 6.85 6.26 2k3aA12 ASP 63 H -0.12 0.26 -0.36 -0.55 8.40 7.64 2k3aA12 ASP 63 HA -0.20 0.08 0.35 -0.75 4.63 4.11 2k3aA12 ASP 63 HB2 -0.30 -0.01 0.06 -0.04 2.71 2.41 2k3aA12 ASP 63 HB3 -0.18 0.13 0.09 -0.04 2.70 2.69 2k3aA12 LYS 64 H -0.11 0.31 -0.23 -0.55 8.42 7.84 2k3aA12 LYS 64 HA -0.23 0.04 0.39 -0.75 4.32 3.77 2k3aA12 LYS 64 HB2 -0.13 0.17 0.14 -0.04 1.87 2.02 2k3aA12 LYS 64 HB3 -0.41 -0.03 0.06 -0.04 1.79 1.36 2k3aA12 LYS 64 HG2 0.01 0.18 0.12 -0.04 1.46 1.73 2k3aA12 LYS 64 HG3 0.10 -0.03 0.09 -0.04 1.46 1.58 2k3aA12 LYS 64 HD2 -0.06 0.01 0.01 -0.04 1.69 1.62 2k3aA12 LYS 64 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 2k3aA12 LYS 64 HE2 0.13 -0.01 0.07 -0.04 2.99 3.14 2k3aA12 LYS 64 HE3 -0.04 0.04 0.05 -0.04 2.99 3.00 2k3aA12 VAL 65 H -0.23 0.30 -0.48 -0.55 8.24 7.29 2k3aA12 VAL 65 HA -0.33 0.21 0.74 -0.75 4.13 4.00 2k3aA12 VAL 65 HB 0.05 -0.01 -0.09 -0.04 2.12 2.03 2k3aA12 VAL 65 HG13 -0.10 -0.04 -0.10 -0.04 0.97 0.70 2k3aA12 VAL 65 HG23 0.09 0.00 0.00 -0.04 0.95 1.00 2k3aA12 GLY 66 H -0.23 0.48 -0.52 -0.55 8.43 7.61 2k3aA12 GLY 66 HA2 -0.17 0.05 0.35 -0.51 4.01 3.73 2k3aA12 GLY 66 HA3 -0.15 0.05 0.36 -0.51 4.01 3.76 2k3aA12 GLY 67 H -0.44 0.21 -0.61 -0.55 8.43 7.04 2k3aA12 GLY 67 HA2 -1.95 -0.11 0.26 -0.51 4.01 1.69 2k3aA12 GLY 67 HA3 -0.76 0.21 0.67 -0.51 4.01 3.62 2k3aA12 ASN 68 H -0.25 0.44 -0.19 -0.55 8.53 7.98 2k3aA12 ASN 68 HA -0.09 0.12 0.28 -0.75 4.76 4.32 2k3aA12 ASN 68 HB2 -0.04 0.08 0.14 -0.04 2.88 3.02 2k3aA12 ASN 68 HB3 0.00 -0.03 0.17 -0.04 2.79 2.89 2k3aA12 ASN 68 HD21 -0.04 0.02 0.03 -0.04 7.03 7.01 2k3aA12 ASN 68 HD22 -0.05 -0.05 -0.01 -0.04 7.74 7.59 2k3aA12 ILE 69 H -0.24 0.31 -0.67 -0.55 8.25 7.10 2k3aA12 ILE 69 HA -0.03 0.20 0.83 -0.75 4.18 4.42 2k3aA12 ILE 69 HB -0.33 -0.00 -0.11 -0.04 1.89 1.40 2k3aA12 ILE 69 HG12 -0.25 -0.06 -0.24 -0.04 1.49 0.90 2k3aA12 ILE 69 HG13 -0.32 -0.03 -0.22 -0.04 1.21 0.59 2k3aA12 ILE 69 HG23 0.10 0.00 -0.29 -0.04 0.93 0.70 2k3aA12 ILE 69 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 2k3aA12 GLY 70 H -0.13 0.11 0.01 -0.55 8.43 7.87 2k3aA12 GLY 70 HA2 -0.25 0.17 0.49 -0.51 4.01 3.91 2k3aA12 GLY 70 HA3 -0.63 0.15 1.01 -0.51 4.01 4.03 2k3aA12 SER 71 H -0.39 0.30 0.06 -0.55 8.46 7.88 2k3aA12 SER 71 HA -0.58 0.12 0.44 -0.75 4.49 3.72 2k3aA12 SER 71 HB2 -0.78 -0.08 0.24 -0.04 3.95 3.29 2k3aA12 SER 71 HB3 -1.98 0.09 0.13 -0.04 3.93 2.13 2k3aA12 THR 72 H -0.85 0.54 -0.57 -0.55 8.28 6.84 2k3aA12 THR 72 HA -0.27 0.19 0.81 -0.75 4.39 4.36 2k3aA12 THR 72 HB -0.23 -0.05 -0.14 -0.04 4.32 3.86 2k3aA12 THR 72 HG23 -0.18 0.01 -0.11 -0.04 1.22 0.90 2k3aA12 TRP 73 H -0.27 0.14 -0.09 -0.55 7.97 7.20 2k3aA12 TRP 73 HA -0.10 0.19 0.42 -0.75 4.62 4.37 2k3aA12 TRP 73 HB2 -0.92 -0.02 -0.03 -0.04 3.23 2.21 2k3aA12 TRP 73 HB3 -0.21 0.02 0.03 -0.04 3.23 3.03 2k3aA12 TRP 73 HD1 -0.19 0.06 -0.29 -0.04 7.22 6.76 2k3aA12 TRP 73 HE1 -0.31 0.05 -0.07 -0.04 10.20 9.83 2k3aA12 TRP 73 HE3 -1.65 -0.12 -0.06 -0.04 7.59 5.71 2k3aA12 TRP 73 HZ2 -1.04 0.11 0.03 -0.04 7.44 6.49 2k3aA12 TRP 73 HZ3 -0.42 -0.05 -0.13 -0.04 7.13 6.48 2k3aA12 TRP 73 HH2 -0.42 -0.01 -0.07 -0.04 7.19 6.66 2k3aA12 GLY 74 H 0.22 0.03 -0.57 -0.55 8.43 7.57 2k3aA12 GLY 74 HA2 0.22 0.03 0.18 -0.51 4.01 3.94 2k3aA12 GLY 74 HA3 0.22 0.09 0.47 -0.51 4.01 4.27 2k3aA12 ASN 75 H 0.18 0.13 0.14 -0.55 8.53 8.42 2k3aA12 ASN 75 HA 0.09 0.06 0.50 -0.75 4.76 4.65 2k3aA12 ASN 75 HB2 0.12 -0.02 0.13 -0.04 2.88 3.06 2k3aA12 ASN 75 HB3 0.08 0.17 0.18 -0.04 2.79 3.17 2k3aA12 ASN 75 HD21 -0.02 0.04 0.11 -0.04 7.03 7.11 2k3aA12 ASN 75 HD22 -0.10 0.02 0.04 -0.04 7.74 7.66 2k3aA12 ALA 76 H -0.11 0.20 0.15 -0.55 8.40 8.10 2k3aA12 ALA 76 HA -0.70 0.06 0.22 -0.75 4.34 3.17 2k3aA12 ALA 76 HB3 -0.35 0.02 -0.20 -0.04 1.41 0.83 2k3aA12 ASN 77 H 0.03 0.40 -0.12 -0.55 8.53 8.30 2k3aA12 ASN 77 HA 0.02 0.05 0.29 -0.75 4.76 4.36 2k3aA12 ASN 77 HB2 0.05 0.02 -0.05 -0.04 2.88 2.85 2k3aA12 ASN 77 HB3 0.03 -0.04 -0.24 -0.04 2.79 2.50 2k3aA12 ASN 77 HD21 0.09 -0.09 -0.17 -0.04 7.03 6.82 2k3aA12 ASN 77 HD22 0.18 -0.03 -0.02 -0.04 7.74 7.83 2k3aA12 ASN 78 H 0.17 0.41 -0.47 -0.55 8.53 8.10 2k3aA12 ASN 78 HA 0.09 0.09 0.63 -0.75 4.76 4.82 2k3aA12 ASN 78 HB2 0.12 -0.09 0.02 -0.04 2.88 2.88 2k3aA12 ASN 78 HB3 0.21 0.24 0.07 -0.04 2.79 3.28 2k3aA12 ASN 78 HD21 0.16 0.51 -0.01 -0.04 7.03 7.65 2k3aA12 ASN 78 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 2k3aA12 TRP 79 H 0.40 0.36 -0.39 -0.55 7.97 7.80 2k3aA12 TRP 79 HA 0.21 0.06 0.26 -0.75 4.62 4.40 2k3aA12 TRP 79 HB2 0.08 0.32 0.14 -0.04 3.23 3.73 2k3aA12 TRP 79 HB3 0.18 0.00 -0.10 -0.04 3.23 3.27 2k3aA12 TRP 79 HD1 0.23 0.24 -0.53 -0.04 7.22 7.11 2k3aA12 TRP 79 HE1 0.23 0.07 -0.22 -0.04 10.20 10.24 2k3aA12 TRP 79 HE3 0.28 0.05 -0.14 -0.04 7.59 7.74 2k3aA12 TRP 79 HZ2 0.06 -0.01 -0.06 -0.04 7.44 7.39 2k3aA12 TRP 79 HZ3 0.13 0.02 -0.17 -0.04 7.13 7.07 2k3aA12 TRP 79 HH2 0.10 0.02 -0.12 -0.04 7.19 7.16 2k3aA12 ALA 80 H 0.17 0.22 -0.15 -0.55 8.40 8.09 2k3aA12 ALA 80 HA -0.09 0.06 0.33 -0.75 4.34 3.88 2k3aA12 ALA 80 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2k3aA12 SER 81 H -0.01 0.12 -0.36 -0.55 8.46 7.67 2k3aA12 SER 81 HA -0.05 0.05 0.42 -0.75 4.49 4.15 2k3aA12 SER 81 HB2 -0.00 0.09 0.08 -0.04 3.95 4.08 2k3aA12 SER 81 HB3 -0.02 -0.00 0.04 -0.04 3.93 3.91 2k3aA12 ALA 82 H -0.19 0.55 -0.23 -0.55 8.40 7.99 2k3aA12 ALA 82 HA -0.18 0.06 0.49 -0.75 4.34 3.95 2k3aA12 ALA 82 HB3 -0.31 0.01 0.07 -0.04 1.41 1.14 2k3aA12 ALA 83 H -0.99 0.68 0.01 -0.55 8.40 7.55 2k3aA12 ALA 83 HA -1.07 0.04 0.36 -0.75 4.34 2.91 2k3aA12 ALA 83 HB3 -0.99 -0.00 -0.00 -0.04 1.41 0.38 2k3aA12 SER 84 H -0.24 0.48 -0.17 -0.55 8.46 7.99 2k3aA12 SER 84 HA -0.03 0.26 0.38 -0.75 4.49 4.34 2k3aA12 SER 84 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 2k3aA12 SER 84 HB3 -0.04 -0.02 0.12 -0.04 3.93 3.95 2k3aA12 SER 85 H -0.11 0.36 -0.27 -0.55 8.46 7.89 2k3aA12 SER 85 HA -0.03 0.01 0.44 -0.75 4.49 4.16 2k3aA12 SER 85 HB2 -0.04 -0.01 0.17 -0.04 3.95 4.03 2k3aA12 SER 85 HB3 -0.07 0.09 0.15 -0.04 3.93 4.05 2k3aA12 ALA 86 H -0.08 0.30 -0.67 -0.55 8.40 7.40 2k3aA12 ALA 86 HA 0.06 0.09 0.76 -0.75 4.34 4.50 2k3aA12 ALA 86 HB3 0.13 -0.02 0.11 -0.04 1.41 1.58 2k3aA12 GLY 87 H 0.03 0.47 -0.32 -0.55 8.43 8.05 2k3aA12 GLY 87 HA2 -0.00 0.01 0.32 -0.51 4.01 3.83 2k3aA12 GLY 87 HA3 -0.02 0.02 0.58 -0.51 4.01 4.08 2k3aA12 TYR 88 H 0.23 0.40 -0.20 -0.55 8.29 8.17 2k3aA12 TYR 88 HA 0.03 0.07 0.48 -0.75 4.56 4.38 2k3aA12 TYR 88 HB2 -0.12 0.05 -0.07 -0.04 3.06 2.87 2k3aA12 TYR 88 HB3 0.02 -0.08 -0.02 -0.04 2.98 2.86 2k3aA12 TYR 88 HD2 0.10 0.03 -0.06 -0.04 7.15 7.18 2k3aA12 TYR 88 HE2 0.13 0.01 -0.02 -0.04 6.85 6.94 2k3aA12 THR 89 H 0.21 0.22 0.13 -0.55 8.28 8.28 2k3aA12 THR 89 HA 0.07 0.15 0.51 -0.75 4.39 4.37 2k3aA12 THR 89 HB 0.16 0.25 0.27 -0.04 4.32 4.96 2k3aA12 THR 89 HG23 0.09 -0.02 -0.10 -0.04 1.22 1.14 2k3aA12 VAL 90 H 0.06 0.31 0.11 -0.55 8.24 8.16 2k3aA12 VAL 90 HA 0.13 0.25 0.90 -0.75 4.13 4.66 2k3aA12 VAL 90 HB 0.02 0.01 0.18 -0.04 2.12 2.29 2k3aA12 VAL 90 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 2k3aA12 VAL 90 HG23 -0.06 0.07 -0.13 -0.04 0.95 0.79 2k3aA12 ASN 91 H 0.34 0.54 0.17 -0.55 8.53 9.04 2k3aA12 ASN 91 HA 0.10 0.16 0.96 -0.75 4.76 5.22 2k3aA12 ASN 91 HB2 0.01 0.07 0.07 -0.04 2.88 2.99 2k3aA12 ASN 91 HB3 0.01 -0.07 0.02 -0.04 2.79 2.71 2k3aA12 ASN 91 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 2k3aA12 ASN 91 HD22 -0.00 0.02 -0.05 -0.04 7.74 7.66 2k3aA12 ASN 92 H 0.10 0.16 0.12 -0.55 8.53 8.37 2k3aA12 ASN 92 HA 0.35 0.03 0.30 -0.75 4.76 4.68 2k3aA12 ASN 92 HB2 0.07 -0.07 0.10 -0.04 2.88 2.94 2k3aA12 ASN 92 HB3 0.13 0.22 0.20 -0.04 2.79 3.30 2k3aA12 ASN 92 HD21 0.16 0.42 -0.23 -0.04 7.03 7.35 2k3aA12 ASN 92 HD22 0.09 -0.09 -0.20 -0.04 7.74 7.51 2k3aA12 SER 93 H 0.07 -0.01 -0.75 -0.55 8.46 7.22 2k3aA12 SER 93 HA -0.09 0.10 0.59 -0.75 4.49 4.34 2k3aA12 SER 93 HB2 -0.20 0.05 0.06 -0.04 3.95 3.81 2k3aA12 SER 93 HB3 -0.12 -0.05 -0.03 -0.04 3.93 3.70 2k3aA12 PRO 94 HA -1.85 0.12 0.10 -0.51 4.44 2.30 2k3aA12 PRO 94 HB2 -0.20 -0.10 0.04 -0.04 2.28 1.97 2k3aA12 PRO 94 HB3 -0.36 0.10 -0.05 -0.04 2.02 1.67 2k3aA12 PRO 94 HG2 -0.13 -0.04 -0.11 -0.04 2.03 1.71 2k3aA12 PRO 94 HG3 -0.10 0.02 0.00 -0.04 2.03 1.91 2k3aA12 PRO 94 HD2 -0.13 0.01 0.12 -0.04 3.68 3.64 2k3aA12 PRO 94 HD3 -0.14 0.36 0.32 -0.04 3.65 4.16 2k3aA12 GLU 95 H -0.12 0.16 -0.85 -0.55 8.60 7.24 2k3aA12 GLU 95 HA -0.06 -0.02 0.31 -0.75 4.29 3.77 2k3aA12 GLU 95 HB2 0.00 0.08 -0.07 -0.04 2.09 2.07 2k3aA12 GLU 95 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2k3aA12 GLU 95 HG2 -0.04 -0.03 -0.06 -0.04 2.34 2.17 2k3aA12 GLU 95 HG3 -0.07 -0.05 -0.12 -0.04 2.34 2.05 2k3aA12 ALA 96 H -0.01 -0.01 0.06 -0.55 8.40 7.89 2k3aA12 ALA 96 HA -0.06 0.03 0.09 -0.75 4.34 3.64 2k3aA12 ALA 96 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.34 2k3aA12 GLY 97 H -0.21 0.52 0.25 -0.55 8.43 8.44 2k3aA12 GLY 97 HA2 -0.05 0.01 0.39 -0.51 4.01 3.85 2k3aA12 GLY 97 HA3 0.04 0.05 0.56 -0.51 4.01 4.16 2k3aA12 SER 98 H -0.39 0.10 0.15 -0.55 8.46 7.77 2k3aA12 SER 98 HA -0.02 0.22 0.67 -0.75 4.49 4.60 2k3aA12 SER 98 HB2 -0.37 -0.01 -0.13 -0.04 3.95 3.41 2k3aA12 SER 98 HB3 -0.25 0.09 -0.31 -0.04 3.93 3.43 2k3aA12 ILE 99 H 0.03 0.46 0.24 -0.55 8.25 8.43 2k3aA12 ILE 99 HA 0.04 0.27 1.10 -0.75 4.18 4.84 2k3aA12 ILE 99 HB 0.27 -0.03 0.10 -0.04 1.89 2.19 2k3aA12 ILE 99 HG12 0.38 -0.04 -0.18 -0.04 1.49 1.61 2k3aA12 ILE 99 HG13 0.35 0.01 -0.24 -0.04 1.21 1.29 2k3aA12 ILE 99 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 2k3aA12 ILE 99 HD13 0.26 -0.02 -0.15 -0.04 0.88 0.94 2k3aA12 LEU 100 H -0.11 0.37 0.22 -0.55 8.37 8.31 2k3aA12 LEU 100 HA -0.56 0.27 0.53 -0.75 4.35 3.83 2k3aA12 LEU 100 HB2 -0.74 0.06 -0.17 -0.04 1.64 0.74 2k3aA12 LEU 100 HB3 -0.52 0.03 -0.09 -0.04 1.64 1.01 2k3aA12 LEU 100 HG -0.29 -0.03 -0.29 -0.04 1.64 0.98 2k3aA12 LEU 100 HD13 0.08 0.01 -0.13 -0.04 0.93 0.84 2k3aA12 LEU 100 HD23 -0.12 -0.06 0.04 -0.04 0.89 0.71 2k3aA12 GLN 101 H -0.20 0.45 0.14 -0.55 8.47 8.32 2k3aA12 GLN 101 HA -0.16 0.19 0.98 -0.75 4.36 4.62 2k3aA12 GLN 101 HB2 0.04 0.11 0.04 -0.04 2.15 2.31 2k3aA12 GLN 101 HB3 0.01 -0.09 0.25 -0.04 2.02 2.15 2k3aA12 GLN 101 HG2 0.01 0.06 0.00 -0.04 2.40 2.43 2k3aA12 GLN 101 HG3 0.14 -0.40 0.04 -0.04 2.39 2.13 2k3aA12 GLN 101 HE21 0.05 -0.17 -0.02 -0.04 6.97 6.79 2k3aA12 GLN 101 HE22 0.04 0.05 -0.02 -0.04 7.69 7.71 2k3aA12 SER 102 H -0.24 0.77 0.31 -0.55 8.46 8.76 2k3aA12 SER 102 HA -0.14 0.18 0.89 -0.75 4.49 4.66 2k3aA12 SER 102 HB2 -1.07 0.06 -0.05 -0.04 3.95 2.85 2k3aA12 SER 102 HB3 -0.30 0.04 0.12 -0.04 3.93 3.76 2k3aA12 THR 103 H 0.03 0.27 0.12 -0.55 8.28 8.15 2k3aA12 THR 103 HA -0.02 0.10 0.77 -0.75 4.39 4.49 2k3aA12 THR 103 HB 0.01 0.01 0.13 -0.04 4.32 4.44 2k3aA12 THR 103 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2k3aA12 ALA 104 H -0.02 0.04 -0.22 -0.55 8.40 7.65 2k3aA12 ALA 104 HA 0.01 0.13 0.39 -0.75 4.34 4.11 2k3aA12 ALA 104 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2k3aA12 GLY 105 H -0.04 0.13 -0.07 -0.55 8.43 7.90 2k3aA12 GLY 105 HA2 -0.10 0.19 0.58 -0.51 4.01 4.17 2k3aA12 GLY 105 HA3 -0.06 0.08 0.25 -0.51 4.01 3.76 2k3aA12 GLY 106 H -0.10 0.21 0.13 -0.55 8.43 8.12 2k3aA12 GLY 106 HA2 0.02 0.07 0.33 -0.51 4.01 3.91 2k3aA12 GLY 106 HA3 -0.01 0.12 0.37 -0.51 4.01 3.98 2k3aA12 TYR 107 H -0.26 0.06 -0.25 -0.55 8.29 7.29 2k3aA12 TYR 107 HA -0.01 0.04 0.21 -0.75 4.56 4.05 2k3aA12 TYR 107 HB2 -0.02 0.21 0.03 -0.04 3.06 3.24 2k3aA12 TYR 107 HB3 -0.01 -0.08 0.24 -0.04 2.98 3.09 2k3aA12 TYR 107 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.99 2k3aA12 TYR 107 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 2k3aA12 GLY 108 H -0.01 0.25 -0.59 -0.55 8.43 7.53 2k3aA12 GLY 108 HA2 -0.03 0.19 0.44 -0.51 4.01 4.10 2k3aA12 GLY 108 HA3 -0.02 -0.09 0.70 -0.51 4.01 4.09 2k3aA12 HIS 109 H -0.08 0.66 0.29 -0.55 8.41 8.73 2k3aA12 HIS 109 HA -0.21 0.05 0.77 -0.75 4.63 4.49 2k3aA12 HIS 109 HB2 -0.11 0.11 -0.15 -0.04 3.26 3.08 2k3aA12 HIS 109 HB3 -0.17 -0.07 -0.00 -0.04 3.20 2.92 2k3aA12 HIS 109 HD2 -0.13 -0.04 -0.18 -0.04 6.97 6.56 2k3aA12 HIS 109 HE1 0.08 -0.02 0.08 -0.04 7.75 7.85 2k3aA12 VAL 110 H -0.82 0.14 0.18 -0.55 8.24 7.19 2k3aA12 VAL 110 HA -0.43 0.48 1.01 -0.75 4.13 4.44 2k3aA12 VAL 110 HB -0.34 0.06 -0.02 -0.04 2.12 1.78 2k3aA12 VAL 110 HG13 -0.48 -0.01 -0.18 -0.04 0.97 0.26 2k3aA12 VAL 110 HG23 -0.93 -0.03 -0.17 -0.04 0.95 -0.22 2k3aA12 ALA 111 H -0.21 0.42 0.26 -0.55 8.40 8.31 2k3aA12 ALA 111 HA -0.03 0.10 0.52 -0.75 4.34 4.18 2k3aA12 ALA 111 HB3 -0.01 0.03 -0.18 -0.04 1.41 1.21 2k3aA12 TYR 112 H 0.18 0.33 0.20 -0.55 8.29 8.46 2k3aA12 TYR 112 HA 0.05 0.26 0.85 -0.75 4.56 4.96 2k3aA12 TYR 112 HB2 0.05 -0.00 0.04 -0.04 3.06 3.10 2k3aA12 TYR 112 HB3 0.05 -0.03 0.18 -0.04 2.98 3.13 2k3aA12 TYR 112 HD2 0.05 -0.09 -0.23 -0.04 7.15 6.84 2k3aA12 TYR 112 HE2 0.04 0.01 -0.11 -0.04 6.85 6.74 2k3aA12 VAL 113 H -0.34 0.86 0.39 -0.55 8.24 8.59 2k3aA12 VAL 113 HA -0.03 0.06 0.52 -0.75 4.13 3.93 2k3aA12 VAL 113 HB -0.16 -0.11 0.13 -0.04 2.12 1.94 2k3aA12 VAL 113 HG13 -0.00 0.02 -0.39 -0.04 0.97 0.55 2k3aA12 VAL 113 HG23 0.17 0.05 -0.17 -0.04 0.95 0.97 2k3aA12 GLU 114 H 0.02 0.52 0.52 -0.55 8.60 9.11 2k3aA12 GLU 114 HA 0.09 0.09 0.62 -0.75 4.29 4.34 2k3aA12 GLU 114 HB2 0.06 0.02 0.17 -0.04 2.09 2.29 2k3aA12 GLU 114 HB3 0.08 -0.02 0.05 -0.04 1.99 2.06 2k3aA12 GLU 114 HG2 0.16 0.05 0.12 -0.04 2.34 2.63 2k3aA12 GLU 114 HG3 0.10 -0.06 0.01 -0.04 2.34 2.34 2k3aA12 ASN 115 H 0.02 0.38 0.26 -0.55 8.53 8.64 2k3aA12 ASN 115 HA 0.01 0.14 0.68 -0.75 4.76 4.84 2k3aA12 ASN 115 HB2 0.03 0.13 -0.20 -0.04 2.88 2.79 2k3aA12 ASN 115 HB3 0.02 -0.06 -0.03 -0.04 2.79 2.68 2k3aA12 ASN 115 HD21 0.02 -0.08 -0.33 -0.04 7.03 6.60 2k3aA12 ASN 115 HD22 0.01 0.02 -0.21 -0.04 7.74 7.52 2k3aA12 VAL 116 H 0.00 0.21 0.13 -0.55 8.24 8.03 2k3aA12 VAL 116 HA 0.01 0.19 1.16 -0.75 4.13 4.74 2k3aA12 VAL 116 HB -0.01 -0.05 0.13 -0.04 2.12 2.14 2k3aA12 VAL 116 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.70 2k3aA12 VAL 116 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.76 2k3aA12 ASN 117 H 0.01 0.49 0.25 -0.55 8.53 8.73 2k3aA12 ASN 117 HA 0.01 0.06 0.47 -0.75 4.76 4.55 2k3aA12 ASN 117 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 2k3aA12 ASN 117 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 2k3aA12 ASN 117 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.91 2k3aA12 ASN 117 HD22 0.02 0.04 -0.07 -0.04 7.74 7.68 2k3aA12 SER 118 H 0.00 0.19 0.24 -0.55 8.46 8.34 2k3aA12 SER 118 HA -0.00 0.14 0.41 -0.75 4.49 4.28 2k3aA12 SER 118 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2k3aA12 SER 118 HB3 -0.00 0.05 0.16 -0.04 3.93 4.10 2k3aA12 ASP 119 H 0.00 -0.02 -0.40 -0.55 8.40 7.43 2k3aA12 ASP 119 HA 0.00 0.13 0.48 -0.75 4.63 4.49 2k3aA12 ASP 119 HB2 0.01 -0.05 -0.09 -0.04 2.71 2.54 2k3aA12 ASP 119 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 2k3aA12 GLY 120 H 0.00 0.42 -0.41 -0.55 8.43 7.89 2k3aA12 GLY 120 HA2 -0.00 0.07 0.24 -0.51 4.01 3.81 2k3aA12 GLY 120 HA3 0.00 0.17 0.85 -0.51 4.01 4.52 2k3aA12 SER 121 H 0.01 0.43 0.18 -0.55 8.46 8.53 2k3aA12 SER 121 HA 0.03 0.05 0.83 -0.75 4.49 4.64 2k3aA12 SER 121 HB2 0.02 -0.11 -0.06 -0.04 3.95 3.76 2k3aA12 SER 121 HB3 0.03 0.06 -0.20 -0.04 3.93 3.78 2k3aA12 VAL 122 H 0.06 0.70 0.22 -0.55 8.24 8.67 2k3aA12 VAL 122 HA 0.04 0.14 0.97 -0.75 4.13 4.52 2k3aA12 VAL 122 HB 0.14 -0.05 0.11 -0.04 2.12 2.29 2k3aA12 VAL 122 HG13 0.17 0.02 -0.21 -0.04 0.97 0.91 2k3aA12 VAL 122 HG23 0.06 0.01 -0.10 -0.04 0.95 0.89 2k3aA12 GLU 123 H 0.04 0.69 0.37 -0.55 8.60 9.16 2k3aA12 GLU 123 HA 0.05 0.14 0.71 -0.75 4.29 4.44 2k3aA12 GLU 123 HB2 0.03 -0.05 0.28 -0.04 2.09 2.31 2k3aA12 GLU 123 HB3 0.04 -0.00 -0.06 -0.04 1.99 1.92 2k3aA12 GLU 123 HG2 0.03 -0.01 -0.12 -0.04 2.34 2.20 2k3aA12 GLU 123 HG3 0.03 -0.01 -0.09 -0.04 2.34 2.23 2k3aA12 VAL 124 H 0.06 0.76 0.27 -0.55 8.24 8.79 2k3aA12 VAL 124 HA 0.06 0.19 0.96 -0.75 4.13 4.58 2k3aA12 VAL 124 HB 0.05 -0.06 -0.29 -0.04 2.12 1.78 2k3aA12 VAL 124 HG13 0.07 0.00 -0.32 -0.04 0.97 0.68 2k3aA12 VAL 124 HG23 0.07 0.03 0.02 -0.04 0.95 1.03 2k3aA12 SER 125 H 0.12 0.71 0.32 -0.55 8.46 9.06 2k3aA12 SER 125 HA 0.07 0.09 0.78 -0.75 4.49 4.67 2k3aA12 SER 125 HB2 0.10 -0.01 0.07 -0.04 3.95 4.08 2k3aA12 SER 125 HB3 0.15 0.02 0.22 -0.04 3.93 4.28 2k3aA12 GLU 126 H 0.06 0.64 0.40 -0.55 8.60 9.16 2k3aA12 GLU 126 HA 0.20 0.12 0.92 -0.75 4.29 4.78 2k3aA12 GLU 126 HB2 0.27 0.05 0.02 -0.04 2.09 2.39 2k3aA12 GLU 126 HB3 0.19 0.00 -0.10 -0.04 1.99 2.05 2k3aA12 GLU 126 HG2 0.09 0.04 0.05 -0.04 2.34 2.49 2k3aA12 GLU 126 HG3 0.05 -0.06 0.04 -0.04 2.34 2.33 2k3aA12 MET 127 H -0.56 0.16 0.14 -0.55 8.47 7.67 2k3aA12 MET 127 HA -0.21 0.06 0.98 -0.75 4.52 4.59 2k3aA12 MET 127 HB2 -0.63 -0.01 0.01 -0.04 2.15 1.47 2k3aA12 MET 127 HB3 -1.83 -0.02 0.17 -0.04 2.03 0.31 2k3aA12 MET 127 HG2 -0.06 0.02 -0.25 -0.04 2.63 2.30 2k3aA12 MET 127 HG3 -0.10 0.14 -0.25 -0.04 2.56 2.31 2k3aA12 MET 127 HE3 0.11 -0.01 -0.14 -0.04 2.10 2.02 2k3aA12 ASN 128 H -0.08 0.19 0.33 -0.55 8.53 8.42 2k3aA12 ASN 128 HA 0.01 0.15 0.56 -0.75 4.76 4.73 2k3aA12 ASN 128 HB2 -0.01 0.05 0.00 -0.04 2.88 2.88 2k3aA12 ASN 128 HB3 -0.01 0.00 0.02 -0.04 2.79 2.76 2k3aA12 ASN 128 HD21 -0.02 0.06 -0.08 -0.04 7.03 6.94 2k3aA12 ASN 128 HD22 -0.05 -0.06 -0.08 -0.04 7.74 7.51 2k3aA12 TYR 129 H -0.02 0.31 0.04 -0.55 8.29 8.07 2k3aA12 TYR 129 HA -0.07 -0.02 0.28 -0.75 4.56 3.99 2k3aA12 TYR 129 HB2 -0.03 -0.01 -0.28 -0.04 3.06 2.69 2k3aA12 TYR 129 HB3 -0.03 0.14 0.17 -0.04 2.98 3.23 2k3aA12 TYR 129 HD2 -0.01 0.01 -0.05 -0.04 7.15 7.06 2k3aA12 TYR 129 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 2k3aA12 ASN 130 H -0.13 -0.06 -0.02 -0.55 8.53 7.78 2k3aA12 ASN 130 HA -0.02 0.22 0.53 -0.75 4.76 4.73 2k3aA12 ASN 130 HB2 -0.06 -0.01 0.00 -0.04 2.88 2.78 2k3aA12 ASN 130 HB3 -0.11 -0.19 0.13 -0.04 2.79 2.59 2k3aA12 ASN 130 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.88 2k3aA12 ASN 130 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.66 2k3aA12 GLY 131 H -0.19 -0.11 0.09 -0.55 8.43 7.68 2k3aA12 GLY 131 HA2 -0.11 0.29 0.88 -0.51 4.01 4.56 2k3aA12 GLY 131 HA3 -0.11 -0.01 0.28 -0.51 4.01 3.66 2k3aA12 GLY 132 H -0.25 -0.05 0.15 -0.55 8.43 7.73 2k3aA12 GLY 132 HA2 -0.12 0.24 0.54 -0.51 4.01 4.15 2k3aA12 GLY 132 HA3 -0.28 -0.01 0.32 -0.51 4.01 3.53 2k3aA12 PRO 133 HA -0.19 0.15 0.30 -0.51 4.44 4.18 2k3aA12 PRO 133 HB2 0.17 0.04 0.01 -0.04 2.28 2.46 2k3aA12 PRO 133 HB3 0.11 0.08 0.11 -0.04 2.02 2.28 2k3aA12 PRO 133 HG2 0.27 0.01 0.03 -0.04 2.03 2.30 2k3aA12 PRO 133 HG3 0.10 0.08 0.07 -0.04 2.03 2.25 2k3aA12 PRO 133 HD2 0.14 0.05 0.22 -0.04 3.68 4.04 2k3aA12 PRO 133 HD3 0.01 0.24 0.21 -0.04 3.65 4.06 2k3aA12 PHE 134 H 0.11 0.02 -0.59 -0.55 8.34 7.33 2k3aA12 PHE 134 HA 0.07 0.24 0.75 -0.75 4.62 4.93 2k3aA12 PHE 134 HB2 0.04 0.02 0.12 -0.04 3.15 3.29 2k3aA12 PHE 134 HB3 0.05 0.04 -0.09 -0.04 3.06 3.03 2k3aA12 PHE 134 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.20 2k3aA12 PHE 134 HE2 -0.02 0.02 -0.01 -0.04 7.38 7.33 2k3aA12 PHE 134 HZ -0.01 0.03 -0.02 -0.04 7.32 7.27 2k3aA12 SER 135 H -0.30 0.52 -0.26 -0.55 8.46 7.87 2k3aA12 SER 135 HA -0.46 0.05 0.33 -0.75 4.49 3.65 2k3aA12 SER 135 HB2 -0.35 -0.01 0.21 -0.04 3.95 3.76 2k3aA12 SER 135 HB3 -0.26 -0.02 0.26 -0.04 3.93 3.88 2k3aA12 VAL 136 H -0.21 0.27 0.35 -0.55 8.24 8.09 2k3aA12 VAL 136 HA -0.11 0.05 1.02 -0.75 4.13 4.33 2k3aA12 VAL 136 HB -0.03 0.00 0.11 -0.04 2.12 2.17 2k3aA12 VAL 136 HG13 -0.01 -0.02 -0.36 -0.04 0.97 0.54 2k3aA12 VAL 136 HG23 -0.03 0.08 -0.10 -0.04 0.95 0.86 2k3aA12 SER 137 H -0.05 0.71 0.44 -0.55 8.46 9.02 2k3aA12 SER 137 HA -0.03 0.15 0.94 -0.75 4.49 4.80 2k3aA12 SER 137 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.81 2k3aA12 SER 137 HB3 -0.02 0.03 0.12 -0.04 3.93 4.02 2k3aA12 GLU 138 H 0.00 0.17 0.11 -0.55 8.60 8.34 2k3aA12 GLU 138 HA 0.04 0.10 0.66 -0.75 4.29 4.34 2k3aA12 GLU 138 HB2 0.02 -0.01 0.17 -0.04 2.09 2.24 2k3aA12 GLU 138 HB3 0.03 0.01 -0.05 -0.04 1.99 1.94 2k3aA12 GLU 138 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 2k3aA12 GLU 138 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 2k3aA12 ARG 139 H 0.05 0.65 0.38 -0.55 8.46 8.98 2k3aA12 ARG 139 HA 0.03 0.03 0.43 -0.75 4.34 4.08 2k3aA12 ARG 139 HB2 0.05 -0.00 0.07 -0.04 1.90 1.97 2k3aA12 ARG 139 HB3 0.06 0.05 0.23 -0.04 1.80 2.11 2k3aA12 ARG 139 HG2 0.05 -0.01 -0.27 -0.04 1.67 1.40 2k3aA12 ARG 139 HG3 0.03 0.00 -0.06 -0.04 1.67 1.60 2k3aA12 ARG 139 HD2 0.05 0.00 -0.06 -0.04 3.22 3.17 2k3aA12 ARG 139 HD3 0.08 -0.02 -0.08 -0.04 3.22 3.16 2k3aA12 THR 140 H 0.03 0.21 0.21 -0.55 8.28 8.19 2k3aA12 THR 140 HA 0.04 0.12 0.70 -0.75 4.39 4.49 2k3aA12 THR 140 HB 0.03 -0.00 0.15 -0.04 4.32 4.45 2k3aA12 THR 140 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 2k3aA12 ILE 141 H 0.07 0.71 0.28 -0.55 8.25 8.76 2k3aA12 ILE 141 HA 0.06 0.13 0.88 -0.75 4.18 4.50 2k3aA12 ILE 141 HB 0.13 0.05 0.09 -0.04 1.89 2.12 2k3aA12 ILE 141 HG12 0.08 0.01 -0.17 -0.04 1.49 1.36 2k3aA12 ILE 141 HG13 0.08 0.08 -0.27 -0.04 1.21 1.06 2k3aA12 ILE 141 HG23 0.16 0.03 -0.06 -0.04 0.93 1.01 2k3aA12 ILE 141 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.87 2k3aA12 SER 142 H 0.05 0.16 0.16 -0.55 8.46 8.28 2k3aA12 SER 142 HA 0.03 0.18 0.62 -0.75 4.49 4.56 2k3aA12 SER 142 HB2 0.02 -0.08 0.17 -0.04 3.95 4.02 2k3aA12 SER 142 HB3 0.01 0.02 0.12 -0.04 3.93 4.05 2k3aA12 ALA 143 H 0.02 0.73 0.25 -0.55 8.40 8.85 2k3aA12 ALA 143 HA 0.03 0.06 0.26 -0.75 4.34 3.94 2k3aA12 ALA 143 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 2k3aA12 GLY 144 H -0.00 0.12 -0.17 -0.55 8.43 7.83 2k3aA12 GLY 144 HA2 -0.02 0.12 0.38 -0.51 4.01 3.98 2k3aA12 GLY 144 HA3 -0.02 0.04 0.26 -0.51 4.01 3.78 2k3aA12 GLU 145 H -0.02 0.06 -0.20 -0.55 8.60 7.89 2k3aA12 GLU 145 HA -0.10 0.10 0.50 -0.75 4.29 4.04 2k3aA12 GLU 145 HB2 -0.00 -0.03 0.09 -0.04 2.09 2.11 2k3aA12 GLU 145 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 2k3aA12 GLU 145 HG2 0.09 -0.02 -0.03 -0.04 2.34 2.34 2k3aA12 GLU 145 HG3 -0.01 0.01 -0.21 -0.04 2.34 2.09 2k3aA12 ALA 146 H -0.03 0.52 -0.14 -0.55 8.40 8.20 2k3aA12 ALA 146 HA -0.18 -0.03 0.22 -0.75 4.34 3.60 2k3aA12 ALA 146 HB3 0.18 -0.00 -0.04 -0.04 1.41 1.51 2k3aA12 SER 147 H -0.06 0.47 -0.39 -0.55 8.46 7.93 2k3aA12 SER 147 HA 0.07 0.09 0.34 -0.75 4.49 4.23 2k3aA12 SER 147 HB2 -0.02 -0.01 0.10 -0.04 3.95 3.98 2k3aA12 SER 147 HB3 -0.04 0.10 0.06 -0.04 3.93 4.01 2k3aA12 SER 148 H -0.28 0.32 -0.47 -0.55 8.46 7.49 2k3aA12 SER 148 HA -0.04 0.06 0.48 -0.75 4.49 4.23 2k3aA12 SER 148 HB2 -0.13 -0.02 0.09 -0.04 3.95 3.85 2k3aA12 SER 148 HB3 -0.38 0.06 0.06 -0.04 3.93 3.63 2k3aA12 TYR 149 H -0.25 0.42 -0.29 -0.55 8.29 7.62 2k3aA12 TYR 149 HA -0.04 0.09 0.58 -0.75 4.56 4.44 2k3aA12 TYR 149 HB2 -0.23 0.12 -0.04 -0.04 3.06 2.87 2k3aA12 TYR 149 HB3 -0.21 -0.12 -0.25 -0.04 2.98 2.36 2k3aA12 TYR 149 HD2 -0.02 0.04 -0.10 -0.04 7.15 7.03 2k3aA12 TYR 149 HE2 0.01 -0.06 -0.11 -0.04 6.85 6.65 2k3aA12 ASN 150 H 0.04 0.39 0.27 -0.55 8.53 8.69 2k3aA12 ASN 150 HA 0.14 0.16 0.55 -0.75 4.76 4.86 2k3aA12 ASN 150 HB2 0.03 -0.10 0.17 -0.04 2.88 2.94 2k3aA12 ASN 150 HB3 0.06 0.03 -0.09 -0.04 2.79 2.74 2k3aA12 ASN 150 HD21 0.05 0.03 0.15 -0.04 7.03 7.23 2k3aA12 ASN 150 HD22 0.06 0.03 0.04 -0.04 7.74 7.82 2k3aA12 TYR 151 H 0.34 0.23 -0.10 -0.55 8.29 8.21 2k3aA12 TYR 151 HA -0.01 0.25 0.67 -0.75 4.56 4.72 2k3aA12 TYR 151 HB2 0.16 0.31 0.10 -0.04 3.06 3.59 2k3aA12 TYR 151 HB3 -0.28 -0.01 -0.19 -0.04 2.98 2.46 2k3aA12 TYR 151 HD2 0.02 -0.00 -0.26 -0.04 7.15 6.86 2k3aA12 TYR 151 HE2 0.05 0.09 -0.17 -0.04 6.85 6.78 2k3aA12 ILE 152 H 0.03 0.63 0.31 -0.55 8.25 8.67 2k3aA12 ILE 152 HA 0.09 0.18 0.83 -0.75 4.18 4.53 2k3aA12 ILE 152 HB 0.19 -0.11 0.17 -0.04 1.89 2.10 2k3aA12 ILE 152 HG12 0.15 -0.03 -0.12 -0.04 1.49 1.45 2k3aA12 ILE 152 HG13 0.03 0.00 -0.13 -0.04 1.21 1.07 2k3aA12 ILE 152 HG23 0.22 -0.00 -0.19 -0.04 0.93 0.91 2k3aA12 ILE 152 HD13 0.17 -0.03 -0.08 -0.04 0.88 0.90 2k3aA12 HIS 153 H 0.21 0.79 0.45 -0.55 8.41 9.31 2k3aA12 HIS 153 HA 0.12 0.23 0.98 -0.75 4.63 5.20 2k3aA12 HIS 153 HB2 0.07 -0.05 0.08 -0.04 3.26 3.32 2k3aA12 HIS 153 HB3 0.07 0.00 0.03 -0.04 3.20 3.25 2k3aA12 HIS 153 HD2 0.10 -0.14 0.13 -0.04 6.97 7.01 2k3aA12 HIS 153 HE1 -0.04 0.06 -0.08 -0.04 7.75 7.65 2k3aA12 LEU 154 H 0.18 0.27 0.18 -0.55 8.37 8.46 2k3aA12 LEU 154 HA 0.17 0.12 0.93 -0.75 4.35 4.82 2k3aA12 LEU 154 HB2 0.12 0.01 0.20 -0.04 1.64 1.93 2k3aA12 LEU 154 HB3 0.12 0.03 0.05 -0.04 1.64 1.80 2k3aA12 LEU 154 HG 0.17 -0.04 -0.14 -0.04 1.64 1.59 2k3aA12 LEU 154 HD13 0.10 0.00 -0.02 -0.04 0.93 0.98 2k3aA12 LEU 154 HD23 0.28 0.02 -0.08 -0.04 0.89 1.07 2k3aA12 ASN 155 H 0.07 0.21 0.09 -0.55 8.53 8.35 2k3aA12 ASN 155 HA 0.04 0.15 0.60 -0.75 4.76 4.79 2k3aA12 ASN 155 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 2k3aA12 ASN 155 HB3 0.01 0.10 0.07 -0.04 2.79 2.92 2k3aA12 ASN 155 HD21 0.03 0.01 0.04 -0.04 7.03 7.07 2k3aA12 ASN 155 HD22 0.04 -0.01 -0.06 -0.04 7.74 7.67