============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 17 1.040 -11.573 -4.601 3.874 -99.200 -91.000 TRP6 17 1.020 -9.783 -5.879 2.925 -99.200 -91.000 TRP 28 1.040 15.722 -0.570 3.676 -99.200 -91.000 TRP6 28 1.020 15.004 0.986 5.350 -99.200 -91.000 HIS 32 0.900 9.756 -11.593 11.258 -99.200 -91.000 PHE 50 1.000 5.423 -0.688 1.418 -99.200 -91.000 TRP 53 1.040 0.740 -9.308 4.502 -99.200 -91.000 TRP6 53 1.020 0.811 -10.631 6.499 -99.200 -91.000 TYR 67 0.840 5.598 0.551 -7.491 -99.200 -91.000 TYR 77 0.840 4.256 -0.984 13.240 -99.200 -91.000 PHE 81 1.000 -4.275 4.679 12.549 -99.200 -91.000 HIS 104 0.900 12.422 24.362 -5.176 -99.200 -91.000 HIS 105 0.900 14.067 22.421 -9.488 -99.200 -91.000 HIS 106 0.900 6.304 25.149 -9.231 -99.200 -91.000 HIS 107 0.900 8.491 28.956 -9.323 -99.200 -91.000 HIS 108 0.900 12.944 28.389 -14.898 -99.200 -91.000 HIS 109 0.900 5.305 28.554 -17.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbnA17 MET 1 HA -0.00 -0.02 0.18 -0.75 4.52 3.92 2kbnA17 MET 1 HB2 -0.00 -0.01 0.03 -0.04 2.15 2.13 2kbnA17 MET 1 HB3 -0.00 -0.03 -0.03 -0.04 2.03 1.92 2kbnA17 MET 1 HG2 -0.00 0.02 -0.15 -0.04 2.63 2.46 2kbnA17 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.54 2kbnA17 MET 1 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.99 2kbnA17 GLU 2 H -0.00 0.16 -0.02 -0.55 8.60 8.19 2kbnA17 GLU 2 HA -0.00 0.10 0.49 -0.75 4.29 4.13 2kbnA17 GLU 2 HB2 -0.00 0.07 -0.27 -0.04 2.09 1.85 2kbnA17 GLU 2 HB3 -0.00 -0.06 0.06 -0.04 1.99 1.94 2kbnA17 GLU 2 HG2 -0.00 -0.03 0.07 -0.04 2.34 2.33 2kbnA17 GLU 2 HG3 -0.00 0.04 0.10 -0.04 2.34 2.43 2kbnA17 PRO 3 HA 0.01 0.02 0.40 -0.51 4.44 4.36 2kbnA17 PRO 3 HB2 0.01 -0.01 -0.14 -0.04 2.28 2.10 2kbnA17 PRO 3 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2kbnA17 PRO 3 HG2 0.00 0.00 0.00 -0.04 2.03 2.00 2kbnA17 PRO 3 HG3 0.00 0.06 -0.01 -0.04 2.03 2.04 2kbnA17 PRO 3 HD2 -0.00 0.16 -0.06 -0.04 3.68 3.74 2kbnA17 PRO 3 HD3 0.00 0.19 0.09 -0.04 3.65 3.88 2kbnA17 GLN 4 H 0.02 0.08 0.15 -0.55 8.47 8.17 2kbnA17 GLN 4 HA 0.01 0.16 0.63 -0.75 4.36 4.41 2kbnA17 GLN 4 HB2 0.03 -0.13 0.29 -0.04 2.15 2.30 2kbnA17 GLN 4 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2kbnA17 GLN 4 HG2 0.02 0.00 0.07 -0.04 2.40 2.45 2kbnA17 GLN 4 HG3 0.01 0.08 0.03 -0.04 2.39 2.46 2kbnA17 GLN 4 HE21 0.00 0.01 0.01 -0.04 6.97 6.96 2kbnA17 GLN 4 HE22 0.00 0.00 0.06 -0.04 7.69 7.72 2kbnA17 LEU 5 H 0.00 0.32 0.14 -0.55 8.37 8.29 2kbnA17 LEU 5 HA 0.00 0.15 0.45 -0.75 4.35 4.20 2kbnA17 LEU 5 HB2 -0.00 0.03 0.11 -0.04 1.64 1.73 2kbnA17 LEU 5 HB3 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2kbnA17 LEU 5 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 2kbnA17 LEU 5 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 2kbnA17 LEU 5 HD23 0.00 0.06 -0.26 -0.04 0.89 0.65 2kbnA17 THR 6 H -0.01 0.31 0.34 -0.55 8.28 8.38 2kbnA17 THR 6 HA -0.02 0.11 0.88 -0.75 4.39 4.61 2kbnA17 THR 6 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 2kbnA17 THR 6 HG23 -0.04 0.00 -0.19 -0.04 1.22 0.95 2kbnA17 LYS 7 H -0.02 0.16 0.10 -0.55 8.42 8.10 2kbnA17 LYS 7 HA -0.02 0.13 0.59 -0.75 4.32 4.27 2kbnA17 LYS 7 HB2 -0.02 0.02 0.07 -0.04 1.87 1.90 2kbnA17 LYS 7 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.72 2kbnA17 LYS 7 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 2kbnA17 LYS 7 HG3 -0.02 0.04 -0.07 -0.04 1.46 1.37 2kbnA17 LYS 7 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.66 2kbnA17 LYS 7 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 2kbnA17 LYS 7 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 2kbnA17 LYS 7 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 2kbnA17 ILE 8 H -0.02 0.11 0.10 -0.55 8.25 7.89 2kbnA17 ILE 8 HA -0.03 0.14 0.32 -0.75 4.18 3.85 2kbnA17 ILE 8 HB -0.01 0.05 -0.15 -0.04 1.89 1.74 2kbnA17 ILE 8 HG12 -0.01 -0.11 -0.00 -0.04 1.49 1.33 2kbnA17 ILE 8 HG13 -0.01 0.03 -0.31 -0.04 1.21 0.89 2kbnA17 ILE 8 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 2kbnA17 ILE 8 HD13 -0.01 0.03 -0.16 -0.04 0.88 0.69 2kbnA17 VAL 9 H -0.02 0.02 -0.11 -0.55 8.24 7.58 2kbnA17 VAL 9 HA -0.02 0.16 0.41 -0.75 4.13 3.93 2kbnA17 VAL 9 HB -0.01 0.05 0.13 -0.04 2.12 2.25 2kbnA17 VAL 9 HG13 -0.02 -0.04 -0.10 -0.04 0.97 0.77 2kbnA17 VAL 9 HG23 -0.01 0.02 0.02 -0.04 0.95 0.93 2kbnA17 ASP 10 H -0.04 -0.01 -0.77 -0.55 8.40 7.03 2kbnA17 ASP 10 HA -0.05 0.08 0.38 -0.75 4.63 4.28 2kbnA17 ASP 10 HB2 -0.05 0.17 0.04 -0.04 2.71 2.83 2kbnA17 ASP 10 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70 2kbnA17 ILE 11 H -0.11 0.36 -0.71 -0.55 8.25 7.24 2kbnA17 ILE 11 HA -0.25 -0.00 0.56 -0.75 4.18 3.73 2kbnA17 ILE 11 HB -0.22 0.18 0.15 -0.04 1.89 1.96 2kbnA17 ILE 11 HG12 -0.16 -0.03 -0.12 -0.04 1.49 1.14 2kbnA17 ILE 11 HG13 -0.11 0.10 -0.08 -0.04 1.21 1.08 2kbnA17 ILE 11 HG23 -0.89 -0.02 -0.21 -0.04 0.93 -0.23 2kbnA17 ILE 11 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 2kbnA17 VAL 12 H -0.31 0.01 0.21 -0.55 8.24 7.60 2kbnA17 VAL 12 HA -0.17 0.17 0.77 -0.75 4.13 4.15 2kbnA17 VAL 12 HB -0.03 -0.05 0.01 -0.04 2.12 2.01 2kbnA17 VAL 12 HG13 -0.06 0.01 -0.30 -0.04 0.97 0.57 2kbnA17 VAL 12 HG23 -0.08 0.03 -0.00 -0.04 0.95 0.86 2kbnA17 GLU 13 H -0.23 0.00 0.20 -0.55 8.60 8.02 2kbnA17 GLU 13 HA 0.19 0.14 0.82 -0.75 4.29 4.69 2kbnA17 GLU 13 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 2kbnA17 GLU 13 HB3 0.04 0.07 0.08 -0.04 1.99 2.14 2kbnA17 GLU 13 HG2 0.06 0.04 0.00 -0.04 2.34 2.41 2kbnA17 GLU 13 HG3 0.01 -0.08 -0.51 -0.04 2.34 1.72 2kbnA17 ASN 14 H 0.23 0.08 0.09 -0.55 8.53 8.39 2kbnA17 ASN 14 HA 0.20 0.12 0.40 -0.75 4.76 4.72 2kbnA17 ASN 14 HB2 0.09 -0.07 -0.05 -0.04 2.88 2.81 2kbnA17 ASN 14 HB3 0.20 0.00 -0.03 -0.04 2.79 2.92 2kbnA17 ASN 14 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 2kbnA17 ASN 14 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 2kbnA17 GLY 15 H -0.01 0.61 0.25 -0.55 8.43 8.73 2kbnA17 GLY 15 HA2 -0.14 -0.08 0.41 -0.51 4.01 3.69 2kbnA17 GLY 15 HA3 -0.03 0.04 0.48 -0.51 4.01 3.99 2kbnA17 GLN 16 H -0.30 0.02 0.16 -0.55 8.47 7.81 2kbnA17 GLN 16 HA -0.03 0.06 0.52 -0.75 4.36 4.15 2kbnA17 GLN 16 HB2 -0.05 0.25 -0.19 -0.04 2.15 2.13 2kbnA17 GLN 16 HB3 -0.09 -0.08 -0.09 -0.04 2.02 1.71 2kbnA17 GLN 16 HG2 -0.01 0.02 -0.36 -0.04 2.40 2.01 2kbnA17 GLN 16 HG3 0.02 -0.02 0.07 -0.04 2.39 2.41 2kbnA17 GLN 16 HE21 -0.07 -0.06 -0.13 -0.04 6.97 6.66 2kbnA17 GLN 16 HE22 -0.07 0.04 -0.06 -0.04 7.69 7.56 2kbnA17 TRP 17 H 0.19 0.16 0.16 -0.55 7.97 7.93 2kbnA17 TRP 17 HA -0.00 0.37 0.94 -0.75 4.62 5.17 2kbnA17 TRP 17 HB2 -0.01 -0.02 0.17 -0.04 3.23 3.33 2kbnA17 TRP 17 HB3 -0.01 -0.00 0.02 -0.04 3.23 3.20 2kbnA17 TRP 17 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.17 2kbnA17 TRP 17 HE1 -0.02 0.00 -0.06 -0.04 10.20 10.09 2kbnA17 TRP 17 HE3 -0.01 0.01 -0.25 -0.04 7.59 7.29 2kbnA17 TRP 17 HZ2 -0.04 -0.02 -0.06 -0.04 7.44 7.28 2kbnA17 TRP 17 HZ3 -0.02 0.24 -0.28 -0.04 7.13 7.02 2kbnA17 TRP 17 HH2 -0.06 -0.03 -0.08 -0.04 7.19 6.98 2kbnA17 ALA 18 H 0.18 0.45 0.35 -0.55 8.40 8.84 2kbnA17 ALA 18 HA 0.11 0.03 0.47 -0.75 4.34 4.19 2kbnA17 ALA 18 HB3 0.03 0.07 -0.06 -0.04 1.41 1.42 2kbnA17 ASN 19 H 0.04 0.54 0.30 -0.55 8.53 8.86 2kbnA17 ASN 19 HA 0.05 0.12 0.94 -0.75 4.76 5.12 2kbnA17 ASN 19 HB2 0.02 0.08 -0.17 -0.04 2.88 2.78 2kbnA17 ASN 19 HB3 0.02 0.07 -0.02 -0.04 2.79 2.81 2kbnA17 ASN 19 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.95 2kbnA17 ASN 19 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2kbnA17 LEU 20 H 0.02 0.51 0.27 -0.55 8.37 8.62 2kbnA17 LEU 20 HA -0.01 0.04 0.88 -0.75 4.35 4.51 2kbnA17 LEU 20 HB2 -0.01 0.07 -0.22 -0.04 1.64 1.43 2kbnA17 LEU 20 HB3 -0.01 -0.05 -0.02 -0.04 1.64 1.52 2kbnA17 LEU 20 HG -0.02 0.03 0.02 -0.04 1.64 1.62 2kbnA17 LEU 20 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.74 2kbnA17 LEU 20 HD23 -0.05 -0.03 -0.37 -0.04 0.89 0.40 2kbnA17 LYS 21 H -0.01 0.19 0.19 -0.55 8.42 8.24 2kbnA17 LYS 21 HA -0.01 0.23 1.10 -0.75 4.32 4.89 2kbnA17 LYS 21 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.79 2kbnA17 LYS 21 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 2kbnA17 LYS 21 HG2 -0.01 0.00 -0.01 -0.04 1.46 1.40 2kbnA17 LYS 21 HG3 -0.01 0.06 0.00 -0.04 1.46 1.48 2kbnA17 LYS 21 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2kbnA17 LYS 21 HD3 -0.03 0.00 -0.08 -0.04 1.68 1.53 2kbnA17 LYS 21 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.89 2kbnA17 LYS 21 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2kbnA17 ALA 22 H -0.01 0.51 0.36 -0.55 8.40 8.71 2kbnA17 ALA 22 HA -0.02 0.09 0.56 -0.75 4.34 4.21 2kbnA17 ALA 22 HB3 -0.07 0.02 -0.16 -0.04 1.41 1.16 2kbnA17 LYS 23 H -0.03 0.45 0.26 -0.55 8.42 8.55 2kbnA17 LYS 23 HA 0.05 0.21 0.95 -0.75 4.32 4.77 2kbnA17 LYS 23 HB2 -0.00 -0.09 -0.01 -0.04 1.87 1.73 2kbnA17 LYS 23 HB3 -0.01 0.03 0.15 -0.04 1.79 1.93 2kbnA17 LYS 23 HG2 0.02 0.04 -0.37 -0.04 1.46 1.10 2kbnA17 LYS 23 HG3 0.02 0.05 -0.25 -0.04 1.46 1.24 2kbnA17 LYS 23 HD2 0.00 -0.16 -0.09 -0.04 1.69 1.41 2kbnA17 LYS 23 HD3 0.00 0.00 -0.09 -0.04 1.68 1.55 2kbnA17 LYS 23 HE2 0.01 0.06 -0.13 -0.04 2.99 2.89 2kbnA17 LYS 23 HE3 0.01 0.09 -0.27 -0.04 2.99 2.78 2kbnA17 VAL 24 H 0.11 0.52 0.20 -0.55 8.24 8.53 2kbnA17 VAL 24 HA -0.10 0.13 0.67 -0.75 4.13 4.07 2kbnA17 VAL 24 HB 0.06 0.04 0.22 -0.04 2.12 2.40 2kbnA17 VAL 24 HG13 -0.06 -0.00 -0.27 -0.04 0.97 0.61 2kbnA17 VAL 24 HG23 -0.36 0.00 -0.13 -0.04 0.95 0.42 2kbnA17 ILE 25 H -0.04 0.31 0.35 -0.55 8.25 8.31 2kbnA17 ILE 25 HA -0.01 0.02 0.44 -0.75 4.18 3.88 2kbnA17 ILE 25 HB -0.05 0.06 0.14 -0.04 1.89 1.99 2kbnA17 ILE 25 HG12 -0.01 0.01 0.03 -0.04 1.49 1.48 2kbnA17 ILE 25 HG13 -0.02 -0.07 0.11 -0.04 1.21 1.19 2kbnA17 ILE 25 HG23 -0.01 0.00 -0.09 -0.04 0.93 0.79 2kbnA17 ILE 25 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2kbnA17 GLN 26 H -0.12 0.27 0.07 -0.55 8.47 8.14 2kbnA17 GLN 26 HA -0.14 0.08 0.44 -0.75 4.36 3.98 2kbnA17 GLN 26 HB2 -0.27 0.01 0.03 -0.04 2.15 1.88 2kbnA17 GLN 26 HB3 -0.07 0.20 -0.11 -0.04 2.02 2.00 2kbnA17 GLN 26 HG2 -0.23 -0.11 -0.11 -0.04 2.40 1.91 2kbnA17 GLN 26 HG3 -0.84 -0.03 -0.16 -0.04 2.39 1.32 2kbnA17 GLN 26 HE21 -0.29 -0.03 -0.07 -0.04 6.97 6.53 2kbnA17 GLN 26 HE22 0.45 0.02 -0.06 -0.04 7.69 8.06 2kbnA17 LEU 27 H -0.31 0.27 0.13 -0.55 8.37 7.91 2kbnA17 LEU 27 HA -0.60 0.11 0.84 -0.75 4.35 3.95 2kbnA17 LEU 27 HB2 -0.14 0.03 -0.21 -0.04 1.64 1.28 2kbnA17 LEU 27 HB3 -0.06 -0.01 -0.18 -0.04 1.64 1.34 2kbnA17 LEU 27 HG -0.09 -0.12 -0.35 -0.04 1.64 1.04 2kbnA17 LEU 27 HD13 -0.06 0.01 0.03 -0.04 0.93 0.87 2kbnA17 LEU 27 HD23 -0.01 0.01 -0.23 -0.04 0.89 0.63 2kbnA17 TRP 28 H -0.30 0.56 0.34 -0.55 7.97 8.02 2kbnA17 TRP 28 HA -0.03 0.13 0.96 -0.75 4.62 4.92 2kbnA17 TRP 28 HB2 -0.05 0.03 0.10 -0.04 3.23 3.26 2kbnA17 TRP 28 HB3 -0.03 0.04 0.10 -0.04 3.23 3.30 2kbnA17 TRP 28 HD1 -0.01 0.08 -0.03 -0.04 7.22 7.22 2kbnA17 TRP 28 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.10 2kbnA17 TRP 28 HE3 -0.05 0.03 -0.02 -0.04 7.59 7.52 2kbnA17 TRP 28 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 2kbnA17 TRP 28 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.00 2kbnA17 TRP 28 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.09 2kbnA17 GLU 29 H 0.17 0.10 0.19 -0.55 8.60 8.51 2kbnA17 GLU 29 HA 0.02 0.01 0.56 -0.75 4.29 4.12 2kbnA17 GLU 29 HB2 0.02 0.16 0.13 -0.04 2.09 2.35 2kbnA17 GLU 29 HB3 0.04 -0.03 0.16 -0.04 1.99 2.11 2kbnA17 GLU 29 HG2 0.05 0.00 0.06 -0.04 2.34 2.41 2kbnA17 GLU 29 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2kbnA17 ASN 30 H -0.01 0.41 0.34 -0.55 8.53 8.73 2kbnA17 ASN 30 HA 0.04 0.11 0.65 -0.75 4.76 4.81 2kbnA17 ASN 30 HB2 -0.00 -0.14 0.10 -0.04 2.88 2.79 2kbnA17 ASN 30 HB3 -0.07 -0.05 -0.12 -0.04 2.79 2.50 2kbnA17 ASN 30 HD21 -0.03 -0.04 0.24 -0.04 7.03 7.16 2kbnA17 ASN 30 HD22 -0.03 0.23 0.19 -0.04 7.74 8.08 2kbnA17 THR 31 H 0.15 0.07 0.15 -0.55 8.28 8.11 2kbnA17 THR 31 HA -0.03 0.24 0.79 -0.75 4.39 4.64 2kbnA17 THR 31 HB -0.09 0.00 0.15 -0.04 4.32 4.34 2kbnA17 THR 31 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 2kbnA17 HIS 32 H 0.14 0.06 -0.03 -0.55 8.41 8.05 2kbnA17 HIS 32 HA -0.04 0.16 0.87 -0.75 4.63 4.86 2kbnA17 HIS 32 HB2 -0.11 0.01 0.12 -0.04 3.26 3.24 2kbnA17 HIS 32 HB3 -0.07 -0.10 0.06 -0.04 3.20 3.04 2kbnA17 HIS 32 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 2kbnA17 HIS 32 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2kbnA17 GLU 33 H 0.00 0.14 0.15 -0.55 8.60 8.35 2kbnA17 GLU 33 HA -0.00 0.17 0.37 -0.75 4.29 4.07 2kbnA17 GLU 33 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 2kbnA17 GLU 33 HB3 0.02 -0.07 0.10 -0.04 1.99 1.99 2kbnA17 GLU 33 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 2kbnA17 GLU 33 HG3 0.02 0.01 -0.14 -0.04 2.34 2.19 2kbnA17 SER 34 H 0.04 -0.00 -0.10 -0.55 8.46 7.84 2kbnA17 SER 34 HA 0.06 0.06 0.39 -0.75 4.49 4.25 2kbnA17 SER 34 HB2 0.10 0.02 0.08 -0.04 3.95 4.12 2kbnA17 SER 34 HB3 -0.00 -0.06 0.06 -0.04 3.93 3.89 2kbnA17 ILE 35 H -0.12 -0.02 -0.36 -0.55 8.25 7.19 2kbnA17 ILE 35 HA -0.54 0.11 0.82 -0.75 4.18 3.82 2kbnA17 ILE 35 HB -0.25 -0.06 0.03 -0.04 1.89 1.57 2kbnA17 ILE 35 HG12 -1.27 0.03 -0.13 -0.04 1.49 0.09 2kbnA17 ILE 35 HG13 -0.61 -0.12 -0.18 -0.04 1.21 0.26 2kbnA17 ILE 35 HG23 -0.40 0.01 -0.19 -0.04 0.93 0.31 2kbnA17 ILE 35 HD13 -0.41 -0.00 -0.06 -0.04 0.88 0.37 2kbnA17 SER 36 H -0.22 0.57 0.31 -0.55 8.46 8.57 2kbnA17 SER 36 HA -0.06 0.16 0.57 -0.75 4.49 4.42 2kbnA17 SER 36 HB2 -0.06 -0.02 0.13 -0.04 3.95 3.96 2kbnA17 SER 36 HB3 -0.03 -0.01 -0.01 -0.04 3.93 3.84 2kbnA17 GLN 37 H -0.12 0.15 0.23 -0.55 8.47 8.18 2kbnA17 GLN 37 HA -0.08 0.12 0.92 -0.75 4.36 4.56 2kbnA17 GLN 37 HB2 -0.08 -0.05 -0.03 -0.04 2.15 1.95 2kbnA17 GLN 37 HB3 -0.09 0.05 -0.12 -0.04 2.02 1.82 2kbnA17 GLN 37 HG2 -0.02 0.06 -0.12 -0.04 2.40 2.28 2kbnA17 GLN 37 HG3 -0.03 -0.07 -0.41 -0.04 2.39 1.84 2kbnA17 GLN 37 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.84 2kbnA17 GLN 37 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2kbnA17 VAL 38 H -0.15 0.64 0.26 -0.55 8.24 8.44 2kbnA17 VAL 38 HA -0.56 0.16 1.00 -0.75 4.13 3.98 2kbnA17 VAL 38 HB -0.23 -0.06 -0.09 -0.04 2.12 1.69 2kbnA17 VAL 38 HG13 -0.06 0.01 -0.01 -0.04 0.97 0.88 2kbnA17 VAL 38 HG23 -0.26 0.05 0.04 -0.04 0.95 0.74 2kbnA17 GLY 39 H -1.04 0.49 0.31 -0.55 8.43 7.65 2kbnA17 GLY 39 HA2 -0.45 0.07 0.60 -0.51 4.01 3.72 2kbnA17 GLY 39 HA3 -0.40 0.07 0.54 -0.51 4.01 3.71 2kbnA17 LEU 40 H -0.10 0.47 0.35 -0.55 8.37 8.54 2kbnA17 LEU 40 HA 0.20 0.19 0.99 -0.75 4.35 4.98 2kbnA17 LEU 40 HB2 -0.01 0.03 -0.05 -0.04 1.64 1.57 2kbnA17 LEU 40 HB3 -0.05 0.02 -0.09 -0.04 1.64 1.48 2kbnA17 LEU 40 HG -0.24 -0.05 0.02 -0.04 1.64 1.33 2kbnA17 LEU 40 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.78 2kbnA17 LEU 40 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 2kbnA17 LEU 41 H 0.05 0.67 0.34 -0.55 8.37 8.89 2kbnA17 LEU 41 HA -0.08 0.13 1.09 -0.75 4.35 4.73 2kbnA17 LEU 41 HB2 -0.10 -0.01 0.04 -0.04 1.64 1.53 2kbnA17 LEU 41 HB3 -0.15 -0.03 -0.08 -0.04 1.64 1.34 2kbnA17 LEU 41 HG -0.38 -0.02 -0.25 -0.04 1.64 0.95 2kbnA17 LEU 41 HD13 -0.51 0.00 -0.21 -0.04 0.93 0.17 2kbnA17 LEU 41 HD23 -0.65 0.03 -0.35 -0.04 0.89 -0.13 2kbnA17 GLY 42 H -0.04 0.57 0.41 -0.55 8.43 8.83 2kbnA17 GLY 42 HA2 -0.01 0.15 0.89 -0.51 4.01 4.53 2kbnA17 GLY 42 HA3 -0.01 0.00 0.39 -0.51 4.01 3.88 2kbnA17 ASP 43 H -0.01 0.64 0.46 -0.55 8.40 8.95 2kbnA17 ASP 43 HA -0.01 0.11 0.97 -0.75 4.63 4.94 2kbnA17 ASP 43 HB2 -0.01 0.21 0.14 -0.04 2.71 3.00 2kbnA17 ASP 43 HB3 -0.01 -0.18 0.13 -0.04 2.70 2.59 2kbnA17 GLU 44 H -0.01 0.22 0.18 -0.55 8.60 8.44 2kbnA17 GLU 44 HA -0.00 0.09 0.39 -0.75 4.29 4.01 2kbnA17 GLU 44 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.11 2kbnA17 GLU 44 HB3 -0.01 0.05 0.12 -0.04 1.99 2.10 2kbnA17 GLU 44 HG2 -0.01 0.00 0.10 -0.04 2.34 2.39 2kbnA17 GLU 44 HG3 -0.01 -0.09 0.09 -0.04 2.34 2.29 2kbnA17 THR 45 H -0.01 -0.09 -0.65 -0.55 8.28 6.99 2kbnA17 THR 45 HA -0.01 0.22 0.76 -0.75 4.39 4.61 2kbnA17 THR 45 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 2kbnA17 THR 45 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.15 2kbnA17 GLY 46 H -0.00 0.55 -0.01 -0.55 8.43 8.42 2kbnA17 GLY 46 HA2 0.01 0.06 0.29 -0.51 4.01 3.86 2kbnA17 GLY 46 HA3 0.01 0.12 0.64 -0.51 4.01 4.26 2kbnA17 ILE 47 H 0.01 0.23 0.21 -0.55 8.25 8.16 2kbnA17 ILE 47 HA 0.00 0.24 1.11 -0.75 4.18 4.78 2kbnA17 ILE 47 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 2kbnA17 ILE 47 HG12 0.00 -0.02 0.02 -0.04 1.49 1.46 2kbnA17 ILE 47 HG13 0.01 -0.08 -0.32 -0.04 1.21 0.78 2kbnA17 ILE 47 HG23 0.00 0.04 -0.12 -0.04 0.93 0.81 2kbnA17 ILE 47 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 2kbnA17 ILE 48 H 0.01 0.42 0.31 -0.55 8.25 8.44 2kbnA17 ILE 48 HA 0.03 0.18 0.96 -0.75 4.18 4.60 2kbnA17 ILE 48 HB 0.02 -0.02 -0.14 -0.04 1.89 1.71 2kbnA17 ILE 48 HG12 0.06 0.19 -0.04 -0.04 1.49 1.65 2kbnA17 ILE 48 HG13 0.07 0.12 0.14 -0.04 1.21 1.50 2kbnA17 ILE 48 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 2kbnA17 ILE 48 HD13 0.04 -0.02 -0.19 -0.04 0.88 0.67 2kbnA17 LYS 49 H -0.00 0.24 0.26 -0.55 8.42 8.36 2kbnA17 LYS 49 HA 0.04 0.14 0.86 -0.75 4.32 4.61 2kbnA17 LYS 49 HB2 -0.20 0.01 0.13 -0.04 1.87 1.77 2kbnA17 LYS 49 HB3 -0.22 0.04 0.13 -0.04 1.79 1.70 2kbnA17 LYS 49 HG2 -0.10 0.02 -0.02 -0.04 1.46 1.32 2kbnA17 LYS 49 HG3 -0.10 -0.01 0.03 -0.04 1.46 1.34 2kbnA17 LYS 49 HD2 -0.29 0.02 -0.02 -0.04 1.69 1.35 2kbnA17 LYS 49 HD3 -0.15 -0.01 -0.04 -0.04 1.68 1.45 2kbnA17 LYS 49 HE2 -0.29 0.02 -0.03 -0.04 2.99 2.64 2kbnA17 LYS 49 HE3 -0.91 -0.01 -0.07 -0.04 2.99 1.95 2kbnA17 PHE 50 H -0.13 0.56 0.41 -0.55 8.34 8.63 2kbnA17 PHE 50 HA -0.02 0.17 0.78 -0.75 4.62 4.80 2kbnA17 PHE 50 HB2 -0.02 0.05 0.08 -0.04 3.15 3.22 2kbnA17 PHE 50 HB3 -0.04 0.03 -0.27 -0.04 3.06 2.74 2kbnA17 PHE 50 HD2 -0.08 0.03 -0.26 -0.04 7.28 6.94 2kbnA17 PHE 50 HE2 -0.15 0.02 -0.38 -0.04 7.38 6.83 2kbnA17 PHE 50 HZ -0.18 0.00 -0.26 -0.04 7.32 6.84 2kbnA17 THR 51 H 0.14 0.43 0.35 -0.55 8.28 8.66 2kbnA17 THR 51 HA -0.41 0.21 1.00 -0.75 4.39 4.44 2kbnA17 THR 51 HB -0.20 0.03 -0.09 -0.04 4.32 4.02 2kbnA17 THR 51 HG23 0.20 0.00 -0.02 -0.04 1.22 1.35 2kbnA17 ILE 52 H -0.24 0.58 0.34 -0.55 8.25 8.38 2kbnA17 ILE 52 HA 0.14 0.16 0.98 -0.75 4.18 4.71 2kbnA17 ILE 52 HB -0.06 -0.27 0.25 -0.04 1.89 1.77 2kbnA17 ILE 52 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.33 2kbnA17 ILE 52 HG13 0.07 0.02 -0.08 -0.04 1.21 1.17 2kbnA17 ILE 52 HG23 0.06 0.05 -0.08 -0.04 0.93 0.92 2kbnA17 ILE 52 HD13 0.24 0.03 -0.23 -0.04 0.88 0.88 2kbnA17 TRP 53 H 0.37 0.47 0.34 -0.55 7.97 8.60 2kbnA17 TRP 53 HA 0.02 0.19 0.93 -0.75 4.62 5.00 2kbnA17 TRP 53 HB2 0.04 0.22 0.32 -0.04 3.23 3.76 2kbnA17 TRP 53 HB3 0.03 -0.14 0.17 -0.04 3.23 3.25 2kbnA17 TRP 53 HD1 0.03 0.13 -0.13 -0.04 7.22 7.21 2kbnA17 TRP 53 HE1 0.00 -0.04 -0.11 -0.04 10.20 10.02 2kbnA17 TRP 53 HE3 0.02 0.00 0.04 -0.04 7.59 7.61 2kbnA17 TRP 53 HZ2 -0.00 0.00 -0.09 -0.04 7.44 7.31 2kbnA17 TRP 53 HZ3 0.02 -0.00 -0.05 -0.04 7.13 7.06 2kbnA17 TRP 53 HH2 -0.00 0.01 -0.06 -0.04 7.19 7.10 2kbnA17 LYS 54 H 0.19 0.40 0.30 -0.55 8.42 8.76 2kbnA17 LYS 54 HA 0.09 0.12 0.56 -0.75 4.32 4.34 2kbnA17 LYS 54 HB2 0.10 0.02 0.13 -0.04 1.87 2.09 2kbnA17 LYS 54 HB3 0.07 0.02 0.11 -0.04 1.79 1.95 2kbnA17 LYS 54 HG2 0.03 -0.02 0.00 -0.04 1.46 1.44 2kbnA17 LYS 54 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.43 2kbnA17 LYS 54 HD2 0.03 0.15 0.04 -0.04 1.69 1.87 2kbnA17 LYS 54 HD3 0.03 -0.07 0.01 -0.04 1.68 1.61 2kbnA17 LYS 54 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 2kbnA17 LYS 54 HE3 0.00 -0.09 -0.03 -0.04 2.99 2.83 2kbnA17 ASN 55 H 0.27 0.01 -0.18 -0.55 8.53 8.08 2kbnA17 ASN 55 HA 0.09 0.12 0.42 -0.75 4.76 4.64 2kbnA17 ASN 55 HB2 0.13 0.02 0.14 -0.04 2.88 3.12 2kbnA17 ASN 55 HB3 0.12 -0.11 0.15 -0.04 2.79 2.90 2kbnA17 ASN 55 HD21 0.05 0.01 0.07 -0.04 7.03 7.12 2kbnA17 ASN 55 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 2kbnA17 ALA 56 H 0.15 0.08 -0.20 -0.55 8.40 7.89 2kbnA17 ALA 56 HA 0.06 0.16 0.46 -0.75 4.34 4.27 2kbnA17 ALA 56 HB3 0.10 0.01 -0.05 -0.04 1.41 1.44 2kbnA17 GLU 57 H 0.09 0.03 -0.75 -0.55 8.60 7.43 2kbnA17 GLU 57 HA 0.06 -0.02 0.30 -0.75 4.29 3.88 2kbnA17 GLU 57 HB2 0.04 0.15 -0.16 -0.04 2.09 2.08 2kbnA17 GLU 57 HB3 0.04 -0.08 0.14 -0.04 1.99 2.05 2kbnA17 GLU 57 HG2 0.05 -0.05 0.06 -0.04 2.34 2.35 2kbnA17 GLU 57 HG3 0.06 0.16 -0.12 -0.04 2.34 2.40 2kbnA17 LEU 58 H 0.07 0.04 -0.08 -0.55 8.37 7.85 2kbnA17 LEU 58 HA 0.05 0.23 0.80 -0.75 4.35 4.68 2kbnA17 LEU 58 HB2 0.07 -0.10 -0.02 -0.04 1.64 1.54 2kbnA17 LEU 58 HB3 0.05 0.04 -0.04 -0.04 1.64 1.66 2kbnA17 LEU 58 HG 0.07 0.18 -0.44 -0.04 1.64 1.40 2kbnA17 LEU 58 HD13 0.09 0.02 -0.23 -0.04 0.93 0.77 2kbnA17 LEU 58 HD23 0.05 0.00 0.05 -0.04 0.89 0.96 2kbnA17 PRO 59 HA 0.03 0.04 0.37 -0.51 4.44 4.37 2kbnA17 PRO 59 HB2 0.04 0.08 0.01 -0.04 2.28 2.38 2kbnA17 PRO 59 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2kbnA17 PRO 59 HG2 0.06 0.02 -0.03 -0.04 2.03 2.04 2kbnA17 PRO 59 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 2kbnA17 PRO 59 HD2 0.05 0.07 0.19 -0.04 3.68 3.94 2kbnA17 PRO 59 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 2kbnA17 LEU 60 H 0.03 0.07 0.10 -0.55 8.37 8.02 2kbnA17 LEU 60 HA 0.00 0.01 0.38 -0.75 4.35 3.99 2kbnA17 LEU 60 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 2kbnA17 LEU 60 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2kbnA17 LEU 60 HG 0.02 -0.04 0.09 -0.04 1.64 1.67 2kbnA17 LEU 60 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 2kbnA17 LEU 60 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2kbnA17 LEU 61 H -0.03 0.06 0.09 -0.55 8.37 7.93 2kbnA17 LEU 61 HA -0.07 0.12 0.52 -0.75 4.35 4.17 2kbnA17 LEU 61 HB2 -0.14 -0.06 -0.02 -0.04 1.64 1.38 2kbnA17 LEU 61 HB3 -0.49 0.03 -0.16 -0.04 1.64 0.97 2kbnA17 LEU 61 HG -0.60 0.02 -0.12 -0.04 1.64 0.90 2kbnA17 LEU 61 HD13 -0.05 0.02 -0.21 -0.04 0.93 0.65 2kbnA17 LEU 61 HD23 -0.28 -0.02 -0.16 -0.04 0.89 0.39 2kbnA17 GLU 62 H 0.27 0.15 0.06 -0.55 8.60 8.54 2kbnA17 GLU 62 HA 0.06 0.11 0.73 -0.75 4.29 4.44 2kbnA17 GLU 62 HB2 0.11 0.02 -0.01 -0.04 2.09 2.16 2kbnA17 GLU 62 HB3 0.19 -0.03 0.06 -0.04 1.99 2.17 2kbnA17 GLU 62 HG2 0.07 0.19 -0.27 -0.04 2.34 2.28 2kbnA17 GLU 62 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 2kbnA17 GLN 63 H 0.04 0.14 0.11 -0.55 8.47 8.21 2kbnA17 GLN 63 HA 0.04 0.04 0.43 -0.75 4.36 4.11 2kbnA17 GLN 63 HB2 0.01 -0.04 0.10 -0.04 2.15 2.18 2kbnA17 GLN 63 HB3 0.03 0.00 0.08 -0.04 2.02 2.09 2kbnA17 GLN 63 HG2 -0.02 -0.05 -0.29 -0.04 2.40 2.00 2kbnA17 GLN 63 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.33 2kbnA17 GLN 63 HE21 0.02 -0.07 -0.17 -0.04 6.97 6.71 2kbnA17 GLN 63 HE22 0.03 -0.07 -0.19 -0.04 7.69 7.42 2kbnA17 GLY 64 H 0.05 0.46 0.29 -0.55 8.43 8.68 2kbnA17 GLY 64 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2kbnA17 GLY 64 HA3 0.03 0.14 0.69 -0.51 4.01 4.35 2kbnA17 GLU 65 H 0.13 0.16 0.12 -0.55 8.60 8.47 2kbnA17 GLU 65 HA -0.04 0.12 0.82 -0.75 4.29 4.43 2kbnA17 GLU 65 HB2 0.03 0.09 -0.02 -0.04 2.09 2.15 2kbnA17 GLU 65 HB3 -0.25 0.05 0.09 -0.04 1.99 1.84 2kbnA17 GLU 65 HG2 -0.03 -0.03 -0.09 -0.04 2.34 2.14 2kbnA17 GLU 65 HG3 -0.03 0.13 -0.09 -0.04 2.34 2.30 2kbnA17 SER 66 H -0.17 0.21 0.17 -0.55 8.46 8.13 2kbnA17 SER 66 HA -0.01 0.10 0.76 -0.75 4.49 4.58 2kbnA17 SER 66 HB2 -0.08 0.06 0.03 -0.04 3.95 3.92 2kbnA17 SER 66 HB3 -0.06 -0.20 0.07 -0.04 3.93 3.70 2kbnA17 TYR 67 H 0.05 0.50 0.41 -0.55 8.29 8.69 2kbnA17 TYR 67 HA -0.04 0.26 0.88 -0.75 4.56 4.92 2kbnA17 TYR 67 HB2 -0.11 -0.05 -0.01 -0.04 3.06 2.85 2kbnA17 TYR 67 HB3 -0.06 -0.00 -0.08 -0.04 2.98 2.80 2kbnA17 TYR 67 HD2 -0.05 -0.04 -0.20 -0.04 7.15 6.82 2kbnA17 TYR 67 HE2 -0.02 0.06 -0.02 -0.04 6.85 6.82 2kbnA17 LEU 68 H 0.07 0.51 0.29 -0.55 8.37 8.69 2kbnA17 LEU 68 HA 0.02 0.11 0.97 -0.75 4.35 4.70 2kbnA17 LEU 68 HB2 -0.00 -0.00 -0.04 -0.04 1.64 1.56 2kbnA17 LEU 68 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2kbnA17 LEU 68 HG 0.02 -0.02 -0.39 -0.04 1.64 1.22 2kbnA17 LEU 68 HD13 0.01 0.01 -0.15 -0.04 0.93 0.76 2kbnA17 LEU 68 HD23 0.00 0.00 -0.10 -0.04 0.89 0.75 2kbnA17 LEU 69 H 0.02 0.48 0.26 -0.55 8.37 8.58 2kbnA17 LEU 69 HA 0.04 0.40 1.02 -0.75 4.35 5.06 2kbnA17 LEU 69 HB2 0.01 0.03 0.21 -0.04 1.64 1.85 2kbnA17 LEU 69 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2kbnA17 LEU 69 HG 0.01 -0.01 -0.24 -0.04 1.64 1.36 2kbnA17 LEU 69 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.74 2kbnA17 LEU 69 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.65 2kbnA17 ARG 70 H 0.05 0.51 0.29 -0.55 8.46 8.76 2kbnA17 ARG 70 HA 0.05 0.05 0.90 -0.75 4.34 4.59 2kbnA17 ARG 70 HB2 0.04 0.05 0.07 -0.04 1.90 2.02 2kbnA17 ARG 70 HB3 0.04 -0.00 -0.01 -0.04 1.80 1.78 2kbnA17 ARG 70 HG2 0.03 -0.02 -0.17 -0.04 1.67 1.47 2kbnA17 ARG 70 HG3 0.03 -0.01 -0.42 -0.04 1.67 1.23 2kbnA17 ARG 70 HD2 0.02 0.00 -0.07 -0.04 3.22 3.13 2kbnA17 ARG 70 HD3 0.02 -0.00 -0.12 -0.04 3.22 3.08 2kbnA17 SER 71 H 0.10 0.09 0.04 -0.55 8.46 8.14 2kbnA17 SER 71 HA 0.23 -0.01 0.32 -0.75 4.49 4.27 2kbnA17 SER 71 HB2 0.04 -0.06 0.04 -0.04 3.95 3.94 2kbnA17 SER 71 HB3 0.05 -0.05 -0.19 -0.04 3.93 3.70 2kbnA17 VAL 72 H 0.21 0.36 0.17 -0.55 8.24 8.43 2kbnA17 VAL 72 HA 0.14 0.20 0.93 -0.75 4.13 4.65 2kbnA17 VAL 72 HB 0.00 -0.02 -0.02 -0.04 2.12 2.05 2kbnA17 VAL 72 HG13 0.08 -0.01 -0.26 -0.04 0.97 0.74 2kbnA17 VAL 72 HG23 0.03 -0.02 -0.06 -0.04 0.95 0.86 2kbnA17 VAL 73 H -0.24 0.32 0.28 -0.55 8.24 8.05 2kbnA17 VAL 73 HA -0.94 0.30 0.94 -0.75 4.13 3.68 2kbnA17 VAL 73 HB -2.12 0.03 -0.06 -0.04 2.12 -0.06 2kbnA17 VAL 73 HG13 -0.32 0.01 0.10 -0.04 0.97 0.72 2kbnA17 VAL 73 HG23 -0.65 -0.02 -0.15 -0.04 0.95 0.10 2kbnA17 VAL 74 H -0.34 0.35 0.26 -0.55 8.24 7.96 2kbnA17 VAL 74 HA -0.05 0.13 0.85 -0.75 4.13 4.31 2kbnA17 VAL 74 HB -0.08 -0.08 0.19 -0.04 2.12 2.11 2kbnA17 VAL 74 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 2kbnA17 VAL 74 HG23 -0.10 0.07 -0.07 -0.04 0.95 0.82 2kbnA17 GLY 75 H 0.02 0.40 0.37 -0.55 8.43 8.67 2kbnA17 GLY 75 HA2 -0.01 0.06 0.63 -0.51 4.01 4.18 2kbnA17 GLY 75 HA3 0.04 0.00 0.27 -0.51 4.01 3.82 2kbnA17 GLU 76 H 0.03 0.13 0.13 -0.55 8.60 8.35 2kbnA17 GLU 76 HA -0.03 0.17 0.79 -0.75 4.29 4.47 2kbnA17 GLU 76 HB2 0.00 -0.03 0.05 -0.04 2.09 2.07 2kbnA17 GLU 76 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.04 2kbnA17 GLU 76 HG2 -0.12 0.00 -0.30 -0.04 2.34 1.88 2kbnA17 GLU 76 HG3 -0.20 0.08 -0.06 -0.04 2.34 2.12 2kbnA17 TYR 77 H -0.04 0.45 0.14 -0.55 8.29 8.29 2kbnA17 TYR 77 HA -0.05 0.08 0.81 -0.75 4.56 4.65 2kbnA17 TYR 77 HB2 -0.02 -0.06 -0.28 -0.04 3.06 2.67 2kbnA17 TYR 77 HB3 -0.06 0.04 -0.24 -0.04 2.98 2.68 2kbnA17 TYR 77 HD2 -0.03 -0.05 -0.20 -0.04 7.15 6.83 2kbnA17 TYR 77 HE2 -0.03 -0.01 -0.09 -0.04 6.85 6.68 2kbnA17 ASN 78 H -0.33 0.15 0.02 -0.55 8.53 7.82 2kbnA17 ASN 78 HA -0.17 0.04 0.31 -0.75 4.76 4.18 2kbnA17 ASN 78 HB2 -0.06 0.05 -0.15 -0.04 2.88 2.67 2kbnA17 ASN 78 HB3 -0.08 -0.01 0.19 -0.04 2.79 2.85 2kbnA17 ASN 78 HD21 -0.07 0.01 -0.04 -0.04 7.03 6.88 2kbnA17 ASN 78 HD22 -0.23 0.02 -0.02 -0.04 7.74 7.46 2kbnA17 ASP 79 H -0.02 0.04 0.23 -0.55 8.40 8.10 2kbnA17 ASP 79 HA -0.10 0.15 0.70 -0.75 4.63 4.63 2kbnA17 ASP 79 HB2 -0.02 0.02 0.13 -0.04 2.71 2.80 2kbnA17 ASP 79 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 2kbnA17 ARG 80 H 0.01 0.29 0.10 -0.55 8.46 8.31 2kbnA17 ARG 80 HA -0.05 0.19 0.84 -0.75 4.34 4.56 2kbnA17 ARG 80 HB2 0.10 -0.03 0.05 -0.04 1.90 1.98 2kbnA17 ARG 80 HB3 0.05 -0.02 0.17 -0.04 1.80 1.97 2kbnA17 ARG 80 HG2 0.05 0.08 0.01 -0.04 1.67 1.76 2kbnA17 ARG 80 HG3 0.04 -0.10 -0.17 -0.04 1.67 1.40 2kbnA17 ARG 80 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 2kbnA17 ARG 80 HD3 0.03 0.03 0.04 -0.04 3.22 3.27 2kbnA17 PHE 81 H 0.18 0.14 0.17 -0.55 8.34 8.28 2kbnA17 PHE 81 HA 0.06 0.09 0.87 -0.75 4.62 4.88 2kbnA17 PHE 81 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 2kbnA17 PHE 81 HB3 0.01 0.04 -0.06 -0.04 3.06 3.00 2kbnA17 PHE 81 HD2 0.01 0.01 -0.14 -0.04 7.28 7.13 2kbnA17 PHE 81 HE2 0.00 -0.05 -0.30 -0.04 7.38 7.00 2kbnA17 PHE 81 HZ 0.01 0.18 -0.28 -0.04 7.32 7.19 2kbnA17 GLN 82 H 0.19 0.51 0.18 -0.55 8.47 8.80 2kbnA17 GLN 82 HA 0.06 0.24 0.82 -0.75 4.36 4.73 2kbnA17 GLN 82 HB2 -0.04 0.00 -0.27 -0.04 2.15 1.81 2kbnA17 GLN 82 HB3 0.14 -0.06 -0.22 -0.04 2.02 1.84 2kbnA17 GLN 82 HG2 0.09 0.00 -0.38 -0.04 2.40 2.07 2kbnA17 GLN 82 HG3 0.00 0.15 -0.35 -0.04 2.39 2.15 2kbnA17 GLN 82 HE21 0.00 -0.02 -0.30 -0.04 6.97 6.61 2kbnA17 GLN 82 HE22 -0.05 -0.01 -0.21 -0.04 7.69 7.38 2kbnA17 VAL 83 H 0.09 0.50 0.26 -0.55 8.24 8.55 2kbnA17 VAL 83 HA 0.03 0.17 1.02 -0.75 4.13 4.60 2kbnA17 VAL 83 HB 0.03 0.02 -0.08 -0.04 2.12 2.05 2kbnA17 VAL 83 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.71 2kbnA17 VAL 83 HG23 0.11 0.04 0.04 -0.04 0.95 1.10 2kbnA17 GLN 84 H 0.02 0.60 0.34 -0.55 8.47 8.87 2kbnA17 GLN 84 HA 0.34 0.11 0.93 -0.75 4.36 4.98 2kbnA17 GLN 84 HB2 -0.03 0.03 0.16 -0.04 2.15 2.27 2kbnA17 GLN 84 HB3 0.19 -0.01 -0.06 -0.04 2.02 2.11 2kbnA17 GLN 84 HG2 0.45 0.02 -0.13 -0.04 2.40 2.70 2kbnA17 GLN 84 HG3 0.16 -0.05 -0.22 -0.04 2.39 2.24 2kbnA17 GLN 84 HE21 0.11 -0.05 -0.08 -0.04 6.97 6.91 2kbnA17 GLN 84 HE22 0.09 0.02 -0.05 -0.04 7.69 7.70 2kbnA17 VAL 85 H 0.41 0.48 0.26 -0.55 8.24 8.84 2kbnA17 VAL 85 HA 0.14 0.14 0.79 -0.75 4.13 4.45 2kbnA17 VAL 85 HB 0.25 -0.10 0.36 -0.04 2.12 2.59 2kbnA17 VAL 85 HG13 0.12 0.02 -0.14 -0.04 0.97 0.94 2kbnA17 VAL 85 HG23 0.18 0.03 -0.07 -0.04 0.95 1.05 2kbnA17 ASN 86 H 0.07 0.36 0.23 -0.55 8.53 8.65 2kbnA17 ASN 86 HA 0.10 0.09 0.68 -0.75 4.76 4.87 2kbnA17 ASN 86 HB2 -0.24 -0.08 0.11 -0.04 2.88 2.64 2kbnA17 ASN 86 HB3 -0.58 0.01 -0.14 -0.04 2.79 2.04 2kbnA17 ASN 86 HD21 -0.44 0.02 -0.09 -0.04 7.03 6.48 2kbnA17 ASN 86 HD22 -1.19 -0.01 -0.10 -0.04 7.74 6.40 2kbnA17 LYS 87 H 0.01 0.04 0.09 -0.55 8.42 8.01 2kbnA17 LYS 87 HA 0.02 0.07 0.32 -0.75 4.32 3.97 2kbnA17 LYS 87 HB2 0.14 0.25 0.24 -0.04 1.87 2.46 2kbnA17 LYS 87 HB3 0.02 -0.01 0.21 -0.04 1.79 1.97 2kbnA17 LYS 87 HG2 0.01 -0.17 -0.44 -0.04 1.46 0.82 2kbnA17 LYS 87 HG3 0.18 0.04 -0.09 -0.04 1.46 1.56 2kbnA17 LYS 87 HD2 0.00 0.05 0.02 -0.04 1.69 1.73 2kbnA17 LYS 87 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.63 2kbnA17 LYS 87 HE2 -0.14 -0.05 -0.03 -0.04 2.99 2.73 2kbnA17 LYS 87 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2kbnA17 ASN 88 H 0.01 0.09 0.20 -0.55 8.53 8.27 2kbnA17 ASN 88 HA 0.01 0.09 0.39 -0.75 4.76 4.50 2kbnA17 ASN 88 HB2 -0.05 -0.05 0.14 -0.04 2.88 2.88 2kbnA17 ASN 88 HB3 -0.05 -0.01 0.11 -0.04 2.79 2.80 2kbnA17 ASN 88 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 2kbnA17 ASN 88 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 2kbnA17 SER 89 H 0.09 0.04 -1.29 -0.55 8.46 6.75 2kbnA17 SER 89 HA 0.11 0.32 0.52 -0.75 4.49 4.69 2kbnA17 SER 89 HB2 0.11 -0.11 -0.03 -0.04 3.95 3.87 2kbnA17 SER 89 HB3 0.14 0.05 0.27 -0.04 3.93 4.35 2kbnA17 SER 90 H 0.07 0.29 0.34 -0.55 8.46 8.61 2kbnA17 SER 90 HA 0.06 0.17 0.76 -0.75 4.49 4.73 2kbnA17 SER 90 HB2 0.04 -0.03 0.03 -0.04 3.95 3.94 2kbnA17 SER 90 HB3 0.04 0.14 -0.08 -0.04 3.93 3.99 2kbnA17 ILE 91 H 0.06 0.25 0.16 -0.55 8.25 8.17 2kbnA17 ILE 91 HA 0.07 0.32 0.95 -0.75 4.18 4.77 2kbnA17 ILE 91 HB 0.07 0.02 0.02 -0.04 1.89 1.96 2kbnA17 ILE 91 HG12 0.03 0.00 -0.15 -0.04 1.49 1.33 2kbnA17 ILE 91 HG13 0.06 -0.06 -0.60 -0.04 1.21 0.57 2kbnA17 ILE 91 HG23 0.14 -0.03 -0.22 -0.04 0.93 0.78 2kbnA17 ILE 91 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.70 2kbnA17 GLU 92 H 0.08 0.35 0.27 -0.55 8.60 8.76 2kbnA17 GLU 92 HA 0.05 0.17 0.92 -0.75 4.29 4.68 2kbnA17 GLU 92 HB2 0.02 0.04 -0.08 -0.04 2.09 2.04 2kbnA17 GLU 92 HB3 0.02 -0.05 0.07 -0.04 1.99 1.99 2kbnA17 GLU 92 HG2 -0.02 0.09 -0.32 -0.04 2.34 2.06 2kbnA17 GLU 92 HG3 0.00 -0.01 0.07 -0.04 2.34 2.36 2kbnA17 LYS 93 H 0.00 0.17 0.14 -0.55 8.42 8.17 2kbnA17 LYS 93 HA -0.38 0.16 0.67 -0.75 4.32 4.02 2kbnA17 LYS 93 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 2kbnA17 LYS 93 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.79 2kbnA17 LYS 93 HG2 -0.18 0.01 -0.32 -0.04 1.46 0.93 2kbnA17 LYS 93 HG3 -0.42 0.06 0.04 -0.04 1.46 1.10 2kbnA17 LYS 93 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2kbnA17 LYS 93 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 2kbnA17 LYS 93 HE2 -0.08 0.01 -0.09 -0.04 2.99 2.79 2kbnA17 LYS 93 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.82 2kbnA17 LEU 94 H -0.33 0.46 0.16 -0.55 8.37 8.12 2kbnA17 LEU 94 HA -0.08 0.15 0.80 -0.75 4.35 4.46 2kbnA17 LEU 94 HB2 -0.14 -0.03 -0.11 -0.04 1.64 1.33 2kbnA17 LEU 94 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.38 2kbnA17 LEU 94 HG -0.05 0.03 -0.06 -0.04 1.64 1.51 2kbnA17 LEU 94 HD13 -0.06 0.05 -0.43 -0.04 0.93 0.45 2kbnA17 LEU 94 HD23 -0.04 0.01 -0.14 -0.04 0.89 0.68 2kbnA17 SER 95 H -0.06 0.21 0.11 -0.55 8.46 8.17 2kbnA17 SER 95 HA -0.07 0.14 0.59 -0.75 4.49 4.40 2kbnA17 SER 95 HB2 -0.03 0.02 0.16 -0.04 3.95 4.06 2kbnA17 SER 95 HB3 -0.04 0.02 0.06 -0.04 3.93 3.93 2kbnA17 GLU 96 H -0.06 -0.03 -0.61 -0.55 8.60 7.35 2kbnA17 GLU 96 HA -0.03 0.24 0.84 -0.75 4.29 4.58 2kbnA17 GLU 96 HB2 -0.04 -0.08 0.08 -0.04 2.09 2.02 2kbnA17 GLU 96 HB3 -0.03 0.07 0.02 -0.04 1.99 2.02 2kbnA17 GLU 96 HG2 -0.02 0.08 -0.04 -0.04 2.34 2.32 2kbnA17 GLU 96 HG3 -0.03 -0.10 -0.32 -0.04 2.34 1.85 2kbnA17 PRO 97 HA -0.04 -0.04 0.35 -0.51 4.44 4.20 2kbnA17 PRO 97 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 2kbnA17 PRO 97 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2kbnA17 PRO 97 HG2 -0.02 0.07 0.07 -0.04 2.03 2.11 2kbnA17 PRO 97 HG3 -0.03 0.07 0.05 -0.04 2.03 2.08 2kbnA17 PRO 97 HD2 -0.02 0.12 0.17 -0.04 3.68 3.91 2kbnA17 PRO 97 HD3 -0.04 0.33 -0.27 -0.04 3.65 3.63 2kbnA17 ILE 98 H -0.02 0.09 0.10 -0.55 8.25 7.87 2kbnA17 ILE 98 HA -0.02 0.23 0.52 -0.75 4.18 4.16 2kbnA17 ILE 98 HB -0.01 -0.08 -0.01 -0.04 1.89 1.74 2kbnA17 ILE 98 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 2kbnA17 ILE 98 HG13 -0.03 -0.00 -0.04 -0.04 1.21 1.10 2kbnA17 ILE 98 HG23 -0.02 0.01 0.03 -0.04 0.93 0.91 2kbnA17 ILE 98 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 2kbnA17 GLU 99 H -0.01 -0.03 -0.53 -0.55 8.60 7.49 2kbnA17 GLU 99 HA 0.01 -0.04 0.30 -0.75 4.29 3.80 2kbnA17 GLU 99 HB2 -0.00 0.22 -0.22 -0.04 2.09 2.05 2kbnA17 GLU 99 HB3 0.02 -0.19 -0.01 -0.04 1.99 1.77 2kbnA17 GLU 99 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 2kbnA17 GLU 99 HG3 0.00 0.09 -0.23 -0.04 2.34 2.16 2kbnA17 VAL 100 H 0.01 0.13 -0.07 -0.55 8.24 7.75 2kbnA17 VAL 100 HA 0.01 0.27 0.66 -0.75 4.13 4.30 2kbnA17 VAL 100 HB 0.00 0.05 0.03 -0.04 2.12 2.16 2kbnA17 VAL 100 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 2kbnA17 VAL 100 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.88 2kbnA17 GLY 101 H 0.03 0.05 -0.51 -0.55 8.43 7.46 2kbnA17 GLY 101 HA2 0.04 0.10 0.27 -0.51 4.01 3.92 2kbnA17 GLY 101 HA3 0.04 0.19 0.51 -0.51 4.01 4.24 2kbnA17 LEU 102 H 0.05 -0.04 -0.03 -0.55 8.37 7.80 2kbnA17 LEU 102 HA 0.14 0.18 0.59 -0.75 4.35 4.50 2kbnA17 LEU 102 HB2 0.05 -0.10 0.08 -0.04 1.64 1.63 2kbnA17 LEU 102 HB3 0.08 0.12 0.13 -0.04 1.64 1.93 2kbnA17 LEU 102 HG 0.07 0.07 0.03 -0.04 1.64 1.76 2kbnA17 LEU 102 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.75 2kbnA17 LEU 102 HD23 0.03 0.02 0.02 -0.04 0.89 0.91 2kbnA17 GLU 103 H 0.07 -0.05 -0.55 -0.55 8.60 7.52 2kbnA17 GLU 103 HA 0.04 0.17 0.33 -0.75 4.29 4.08 2kbnA17 GLU 103 HB2 0.01 -0.03 -0.07 -0.04 2.09 1.97 2kbnA17 GLU 103 HB3 -0.08 0.05 0.03 -0.04 1.99 1.95 2kbnA17 GLU 103 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.31 2kbnA17 GLU 103 HG3 0.01 -0.15 0.02 -0.04 2.34 2.17 2kbnA17 HIS 104 H 0.20 0.09 -0.75 -0.55 8.41 7.40 2kbnA17 HIS 104 HA 0.07 0.06 0.36 -0.75 4.63 4.36 2kbnA17 HIS 104 HB2 0.01 0.04 0.07 -0.04 3.26 3.35 2kbnA17 HIS 104 HB3 -0.02 -0.01 0.05 -0.04 3.20 3.17 2kbnA17 HIS 104 HD2 -1.08 -0.02 -0.18 -0.04 6.97 5.65 2kbnA17 HIS 104 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.69 2kbnA17 HIS 105 H 0.27 0.22 -0.22 -0.55 8.41 8.14 2kbnA17 HIS 105 HA 0.03 0.01 0.76 -0.75 4.63 4.68 2kbnA17 HIS 105 HB2 0.10 0.06 0.20 -0.04 3.26 3.58 2kbnA17 HIS 105 HB3 0.08 -0.00 0.05 -0.04 3.20 3.28 2kbnA17 HIS 105 HD2 0.11 -0.01 0.00 -0.04 6.97 7.02 2kbnA17 HIS 105 HE1 0.09 0.01 -0.02 -0.04 7.75 7.78 2kbnA17 HIS 106 H -0.36 -0.11 0.22 -0.55 8.41 7.61 2kbnA17 HIS 106 HA 0.04 0.16 0.51 -0.75 4.63 4.59 2kbnA17 HIS 106 HB2 -0.09 -0.03 0.07 -0.04 3.26 3.18 2kbnA17 HIS 106 HB3 -0.06 0.10 -0.28 -0.04 3.20 2.92 2kbnA17 HIS 106 HD2 -0.26 -0.03 -0.22 -0.04 6.97 6.41 2kbnA17 HIS 106 HE1 -0.28 -0.05 0.01 -0.04 7.75 7.38 2kbnA17 HIS 107 H -0.38 -0.20 0.23 -0.55 8.41 7.51 2kbnA17 HIS 107 HA -0.10 0.11 0.45 -0.75 4.63 4.34 2kbnA17 HIS 107 HB2 -0.18 -0.06 0.15 -0.04 3.26 3.14 2kbnA17 HIS 107 HB3 -0.24 0.01 0.04 -0.04 3.20 2.97 2kbnA17 HIS 107 HD2 -0.41 0.03 0.15 -0.04 6.97 6.70 2kbnA17 HIS 107 HE1 -0.07 -0.00 0.01 -0.04 7.75 7.65 2kbnA17 HIS 108 H 0.26 -0.03 -0.13 -0.55 8.41 7.96 2kbnA17 HIS 108 HA -0.03 0.04 0.52 -0.75 4.63 4.40 2kbnA17 HIS 108 HB2 0.06 -0.01 0.04 -0.04 3.26 3.31 2kbnA17 HIS 108 HB3 0.02 0.04 -0.05 -0.04 3.20 3.16 2kbnA17 HIS 108 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 2kbnA17 HIS 108 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 2kbnA17 HIS 109 H -0.24 0.07 0.08 -0.55 8.41 7.78 2kbnA17 HIS 109 HA 0.06 0.09 0.23 -0.75 4.63 4.25 2kbnA17 HIS 109 HB2 0.03 -0.04 0.04 -0.04 3.26 3.25 2kbnA17 HIS 109 HB3 0.05 0.26 -0.23 -0.04 3.20 3.23 2kbnA17 HIS 109 HD2 0.01 -0.04 0.01 -0.04 6.97 6.91 2kbnA17 HIS 109 HE1 0.00 -0.03 0.05 -0.04 7.75 7.73