============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 12 1.040 6.794 2.172 8.493 -99.200 -91.000 TRP6 12 1.020 5.135 2.589 6.898 -99.200 -91.000 HIS 21 0.900 -2.452 -11.077 8.035 -99.200 -91.000 HIS 25 0.900 5.489 -14.438 0.236 -99.200 -91.000 HIS 28 0.900 3.183 -8.421 13.061 -99.200 -91.000 TYR 29 0.840 -2.206 -3.554 10.173 -99.200 -91.000 TYR 44 0.840 -18.693 0.890 9.295 -99.200 -91.000 TYR 61 0.840 -2.073 -8.261 -0.057 -99.200 -91.000 TYR 66 0.840 -14.976 5.439 7.037 -99.200 -91.000 PHE 71 1.000 -7.092 9.690 5.544 -99.200 -91.000 TYR 73 0.840 -0.029 5.259 5.415 -99.200 -91.000 TYR 83 0.840 16.185 1.291 1.619 -99.200 -91.000 PHE 89 1.000 -3.709 2.889 -3.230 -99.200 -91.000 TYR 93 0.840 -20.693 1.385 0.490 -99.200 -91.000 PHE 94 1.000 -19.965 5.498 -3.238 -99.200 -91.000 PHE 102 1.000 -9.672 8.861 -4.691 -99.200 -91.000 HIS 109 0.900 10.723 13.587 -5.445 -99.200 -91.000 PHE 118 1.000 -15.840 0.029 -12.159 -99.200 -91.000 HIS 123 0.900 -17.560 -4.506 -13.108 -99.200 -91.000 HIS 127 0.900 -4.221 -0.677 -9.176 -99.200 -91.000 PHE 149 1.000 16.450 9.255 3.565 -99.200 -91.000 PHE 157 1.000 -4.416 7.785 1.816 -99.200 -91.000 TYR 161 0.840 -18.086 14.316 -4.480 -99.200 -91.000 TYR 162 0.840 -16.132 14.971 3.261 -99.200 -91.000 PHE 171 1.000 6.143 -6.228 1.466 -99.200 -91.000 HIS 186 0.900 0.731 -27.498 -4.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kr2A10 GLY 1 HA2 0.01 -0.07 0.10 -0.51 4.01 3.54 2kr2A10 GLY 1 HA3 0.01 -0.06 0.14 -0.51 4.01 3.58 2kr2A10 ALA 2 H 0.00 0.01 0.01 -0.55 8.40 7.88 2kr2A10 ALA 2 HA 0.00 -0.09 0.35 -0.75 4.34 3.86 2kr2A10 ALA 2 HB3 -0.00 0.03 -0.02 -0.04 1.41 1.38 2kr2A10 MET 3 H 0.01 0.15 0.05 -0.55 8.47 8.14 2kr2A10 MET 3 HA 0.02 0.12 0.73 -0.75 4.52 4.64 2kr2A10 MET 3 HB2 0.03 0.06 -0.25 -0.04 2.15 1.95 2kr2A10 MET 3 HB3 0.02 -0.02 0.07 -0.04 2.03 2.06 2kr2A10 MET 3 HG2 0.03 0.02 -0.06 -0.04 2.63 2.58 2kr2A10 MET 3 HG3 0.03 -0.02 -0.16 -0.04 2.56 2.37 2kr2A10 MET 3 HE3 0.10 -0.02 -0.00 -0.04 2.10 2.14 2kr2A10 SER 4 H 0.01 0.10 0.05 -0.55 8.46 8.08 2kr2A10 SER 4 HA 0.01 0.22 0.91 -0.75 4.49 4.86 2kr2A10 SER 4 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 2kr2A10 SER 4 HB3 0.00 0.04 -0.01 -0.04 3.93 3.93 2kr2A10 GLY 5 H 0.01 0.15 0.04 -0.55 8.43 8.09 2kr2A10 GLY 5 HA2 0.02 0.04 0.48 -0.51 4.01 4.04 2kr2A10 GLY 5 HA3 0.01 0.11 0.42 -0.51 4.01 4.05 2kr2A10 LEU 6 H 0.04 0.20 0.19 -0.55 8.37 8.25 2kr2A10 LEU 6 HA 0.05 0.20 0.73 -0.75 4.35 4.56 2kr2A10 LEU 6 HB2 0.02 0.09 0.14 -0.04 1.64 1.85 2kr2A10 LEU 6 HB3 0.08 0.06 0.11 -0.04 1.64 1.85 2kr2A10 LEU 6 HG 0.18 -0.05 -0.18 -0.04 1.64 1.54 2kr2A10 LEU 6 HD13 0.13 0.02 -0.00 -0.04 0.93 1.04 2kr2A10 LEU 6 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 2kr2A10 ALA 7 H 0.06 0.18 0.12 -0.55 8.40 8.21 2kr2A10 ALA 7 HA 0.06 0.12 0.41 -0.75 4.34 4.18 2kr2A10 ALA 7 HB3 0.03 0.07 0.18 -0.04 1.41 1.65 2kr2A10 ASP 8 H 0.03 0.01 -0.48 -0.55 8.40 7.42 2kr2A10 ASP 8 HA 0.03 0.16 0.56 -0.75 4.63 4.63 2kr2A10 ASP 8 HB2 0.02 -0.06 -0.00 -0.04 2.71 2.63 2kr2A10 ASP 8 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 2kr2A10 LYS 9 H 0.04 0.18 -0.29 -0.55 8.42 7.79 2kr2A10 LYS 9 HA 0.01 0.18 0.85 -0.75 4.32 4.61 2kr2A10 LYS 9 HB2 0.01 -0.07 0.11 -0.04 1.87 1.87 2kr2A10 LYS 9 HB3 -0.03 0.17 0.23 -0.04 1.79 2.12 2kr2A10 LYS 9 HG2 0.01 0.06 0.13 -0.04 1.46 1.63 2kr2A10 LYS 9 HG3 -0.01 -0.03 0.12 -0.04 1.46 1.49 2kr2A10 LYS 9 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2kr2A10 LYS 9 HD3 -0.00 -0.00 -0.35 -0.04 1.68 1.28 2kr2A10 LYS 9 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2kr2A10 LYS 9 HE3 0.00 0.10 0.03 -0.04 2.99 3.08 2kr2A10 VAL 10 H 0.09 0.22 0.03 -0.55 8.24 8.03 2kr2A10 VAL 10 HA 0.15 -0.06 0.57 -0.75 4.13 4.04 2kr2A10 VAL 10 HB 0.20 0.02 0.10 -0.04 2.12 2.41 2kr2A10 VAL 10 HG13 0.09 0.05 0.05 -0.04 0.97 1.11 2kr2A10 VAL 10 HG23 0.24 -0.03 -0.07 -0.04 0.95 1.05 2kr2A10 ILE 11 H 0.18 0.25 0.35 -0.55 8.25 8.49 2kr2A10 ILE 11 HA 0.14 0.23 0.89 -0.75 4.18 4.68 2kr2A10 ILE 11 HB 0.19 0.00 0.02 -0.04 1.89 2.05 2kr2A10 ILE 11 HG12 0.21 -0.02 -0.11 -0.04 1.49 1.52 2kr2A10 ILE 11 HG13 0.22 0.10 0.05 -0.04 1.21 1.54 2kr2A10 ILE 11 HG23 0.13 0.02 -0.08 -0.04 0.93 0.96 2kr2A10 ILE 11 HD13 0.18 -0.03 -0.16 -0.04 0.88 0.83 2kr2A10 TRP 12 H 0.30 0.26 0.23 -0.55 7.97 8.21 2kr2A10 TRP 12 HA 0.07 0.11 0.64 -0.75 4.62 4.69 2kr2A10 TRP 12 HB2 0.06 0.16 -0.33 -0.04 3.23 3.08 2kr2A10 TRP 12 HB3 0.06 -0.08 0.04 -0.04 3.23 3.20 2kr2A10 TRP 12 HD1 0.05 0.07 0.11 -0.04 7.22 7.41 2kr2A10 TRP 12 HE1 0.08 0.04 0.09 -0.04 10.20 10.36 2kr2A10 TRP 12 HE3 0.03 -0.07 -0.20 -0.04 7.59 7.31 2kr2A10 TRP 12 HZ2 0.17 -0.04 -0.05 -0.04 7.44 7.49 2kr2A10 TRP 12 HZ3 -0.13 -0.07 -0.15 -0.04 7.13 6.74 2kr2A10 TRP 12 HH2 -0.30 -0.05 -0.10 -0.04 7.19 6.70 2kr2A10 ALA 13 H -0.33 0.27 0.18 -0.55 8.40 7.97 2kr2A10 ALA 13 HA -0.06 0.05 0.70 -0.75 4.34 4.27 2kr2A10 ALA 13 HB3 0.07 0.09 -0.02 -0.04 1.41 1.51 2kr2A10 VAL 14 H -0.25 0.46 0.08 -0.55 8.24 7.98 2kr2A10 VAL 14 HA -0.04 -0.02 0.84 -0.75 4.13 4.16 2kr2A10 VAL 14 HB -0.34 -0.05 0.01 -0.04 2.12 1.70 2kr2A10 VAL 14 HG13 0.12 0.01 -0.15 -0.04 0.97 0.90 2kr2A10 VAL 14 HG23 -0.80 0.01 -0.16 -0.04 0.95 -0.05 2kr2A10 ASN 15 H -0.97 0.08 0.05 -0.55 8.53 7.15 2kr2A10 ASN 15 HA -0.25 0.33 1.11 -0.75 4.76 5.19 2kr2A10 ASN 15 HB2 -0.29 0.04 0.06 -0.04 2.88 2.66 2kr2A10 ASN 15 HB3 -0.71 -0.16 0.10 -0.04 2.79 1.98 2kr2A10 ASN 15 HD21 -0.18 -0.16 -0.00 -0.04 7.03 6.65 2kr2A10 ASN 15 HD22 -0.09 -0.01 -0.08 -0.04 7.74 7.52 2kr2A10 ALA 16 H -0.06 0.47 0.19 -0.55 8.40 8.46 2kr2A10 ALA 16 HA 0.01 -0.04 0.53 -0.75 4.34 4.08 2kr2A10 ALA 16 HB3 0.23 0.00 0.18 -0.04 1.41 1.78 2kr2A10 GLY 17 H 0.03 0.14 0.08 -0.55 8.43 8.14 2kr2A10 GLY 17 HA2 0.09 0.10 -0.37 -0.51 4.01 3.31 2kr2A10 GLY 17 HA3 0.04 0.10 -0.15 -0.51 4.01 3.49 2kr2A10 GLY 18 H 0.05 0.17 -0.06 -0.55 8.43 8.04 2kr2A10 GLY 18 HA2 0.07 0.13 0.63 -0.51 4.01 4.33 2kr2A10 GLY 18 HA3 0.12 -0.00 0.33 -0.51 4.01 3.94 2kr2A10 GLU 19 H 0.22 0.19 -0.02 -0.55 8.60 8.45 2kr2A10 GLU 19 HA 0.04 -0.08 0.48 -0.75 4.29 3.98 2kr2A10 GLU 19 HB2 0.03 -0.03 -0.13 -0.04 2.09 1.92 2kr2A10 GLU 19 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 2kr2A10 GLU 19 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2kr2A10 GLU 19 HG3 0.05 0.35 -0.15 -0.04 2.34 2.55 2kr2A10 SER 20 H -0.89 -0.01 0.07 -0.55 8.46 7.09 2kr2A10 SER 20 HA -0.70 0.36 0.49 -0.75 4.49 3.89 2kr2A10 SER 20 HB2 -0.12 -0.01 -0.15 -0.04 3.95 3.63 2kr2A10 SER 20 HB3 0.04 0.02 0.05 -0.04 3.93 4.01 2kr2A10 HIS 21 H 0.04 0.16 0.24 -0.55 8.41 8.30 2kr2A10 HIS 21 HA -0.06 0.22 0.92 -0.75 4.63 4.95 2kr2A10 HIS 21 HB2 0.09 0.06 -0.22 -0.04 3.26 3.16 2kr2A10 HIS 21 HB3 0.13 -0.06 -0.04 -0.04 3.20 3.19 2kr2A10 HIS 21 HD2 -0.04 0.07 0.05 -0.04 6.97 7.00 2kr2A10 HIS 21 HE1 -0.12 -0.22 -0.41 -0.04 7.75 6.96 2kr2A10 VAL 22 H -0.78 0.22 0.11 -0.55 8.24 7.23 2kr2A10 VAL 22 HA -0.37 0.35 0.86 -0.75 4.13 4.21 2kr2A10 VAL 22 HB -0.43 -0.02 0.12 -0.04 2.12 1.75 2kr2A10 VAL 22 HG13 -0.23 0.00 -0.17 -0.04 0.97 0.54 2kr2A10 VAL 22 HG23 -0.79 -0.00 -0.14 -0.04 0.95 -0.03 2kr2A10 ASP 23 H -0.20 0.74 0.30 -0.55 8.40 8.69 2kr2A10 ASP 23 HA -0.07 0.14 0.69 -0.75 4.63 4.64 2kr2A10 ASP 23 HB2 -0.06 -0.05 0.07 -0.04 2.71 2.62 2kr2A10 ASP 23 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 2kr2A10 VAL 24 H -0.09 0.11 0.13 -0.55 8.24 7.84 2kr2A10 VAL 24 HA -0.13 0.10 0.23 -0.75 4.13 3.58 2kr2A10 VAL 24 HB -0.28 0.10 -0.02 -0.04 2.12 1.88 2kr2A10 VAL 24 HG13 -0.08 0.00 0.05 -0.04 0.97 0.90 2kr2A10 VAL 24 HG23 -0.24 0.00 0.02 -0.04 0.95 0.69 2kr2A10 HIS 25 H -0.12 0.02 -0.27 -0.55 8.41 7.50 2kr2A10 HIS 25 HA -0.01 0.22 0.75 -0.75 4.63 4.84 2kr2A10 HIS 25 HB2 -0.02 -0.04 -0.04 -0.04 3.26 3.13 2kr2A10 HIS 25 HB3 0.02 -0.03 0.11 -0.04 3.20 3.25 2kr2A10 HIS 25 HD2 0.00 -0.06 -0.03 -0.04 6.97 6.84 2kr2A10 HIS 25 HE1 0.03 -0.00 -0.12 -0.04 7.75 7.62 2kr2A10 GLY 26 H -0.04 0.48 0.08 -0.55 8.43 8.41 2kr2A10 GLY 26 HA2 -0.06 0.07 0.22 -0.51 4.01 3.73 2kr2A10 GLY 26 HA3 -0.00 0.11 0.73 -0.51 4.01 4.34 2kr2A10 ILE 27 H -0.07 0.10 0.15 -0.55 8.25 7.88 2kr2A10 ILE 27 HA -0.01 0.23 0.84 -0.75 4.18 4.48 2kr2A10 ILE 27 HB -0.25 -0.10 0.06 -0.04 1.89 1.55 2kr2A10 ILE 27 HG12 -0.03 -0.11 -0.31 -0.04 1.49 1.00 2kr2A10 ILE 27 HG13 -0.49 0.06 -0.13 -0.04 1.21 0.61 2kr2A10 ILE 27 HG23 -0.51 0.03 -0.14 -0.04 0.93 0.26 2kr2A10 ILE 27 HD13 0.16 0.02 -0.27 -0.04 0.88 0.75 2kr2A10 HIS 28 H 0.05 0.21 0.14 -0.55 8.41 8.27 2kr2A10 HIS 28 HA -0.10 0.43 1.13 -0.75 4.63 5.34 2kr2A10 HIS 28 HB2 -0.08 -0.01 -0.18 -0.04 3.26 2.96 2kr2A10 HIS 28 HB3 -0.07 0.01 0.02 -0.04 3.20 3.12 2kr2A10 HIS 28 HD2 -0.14 -0.08 -0.01 -0.04 6.97 6.69 2kr2A10 HIS 28 HE1 -0.09 0.01 -0.09 -0.04 7.75 7.54 2kr2A10 TYR 29 H 0.26 0.56 0.32 -0.55 8.29 8.87 2kr2A10 TYR 29 HA -0.14 0.50 0.83 -0.75 4.56 4.99 2kr2A10 TYR 29 HB2 -0.08 0.01 -0.08 -0.04 3.06 2.87 2kr2A10 TYR 29 HB3 0.01 0.08 0.12 -0.04 2.98 3.15 2kr2A10 TYR 29 HD2 -0.03 0.11 -0.09 -0.04 7.15 7.10 2kr2A10 TYR 29 HE2 0.01 -0.01 -0.24 -0.04 6.85 6.56 2kr2A10 ARG 30 H -0.06 0.43 0.29 -0.55 8.46 8.58 2kr2A10 ARG 30 HA -0.37 0.08 0.76 -0.75 4.34 4.06 2kr2A10 ARG 30 HB2 -0.14 0.07 0.03 -0.04 1.90 1.82 2kr2A10 ARG 30 HB3 -0.24 0.04 0.04 -0.04 1.80 1.60 2kr2A10 ARG 30 HG2 -0.31 0.13 0.24 -0.04 1.67 1.69 2kr2A10 ARG 30 HG3 -0.13 -0.05 0.16 -0.04 1.67 1.60 2kr2A10 ARG 30 HD2 -0.19 0.03 0.06 -0.04 3.22 3.08 2kr2A10 ARG 30 HD3 -0.34 -0.02 0.05 -0.04 3.22 2.87 2kr2A10 LYS 31 H -0.45 0.16 0.19 -0.55 8.42 7.77 2kr2A10 LYS 31 HA -0.08 -0.13 0.40 -0.75 4.32 3.76 2kr2A10 LYS 31 HB2 -0.05 0.15 -0.08 -0.04 1.87 1.85 2kr2A10 LYS 31 HB3 -0.13 -0.11 0.13 -0.04 1.79 1.64 2kr2A10 LYS 31 HG2 -0.11 0.07 -0.01 -0.04 1.46 1.37 2kr2A10 LYS 31 HG3 -0.25 -0.05 0.16 -0.04 1.46 1.28 2kr2A10 LYS 31 HD2 -0.13 -0.10 -0.02 -0.04 1.69 1.39 2kr2A10 LYS 31 HD3 -0.07 0.08 -0.03 -0.04 1.68 1.61 2kr2A10 LYS 31 HE2 -0.16 -0.01 0.03 -0.04 2.99 2.81 2kr2A10 LYS 31 HE3 -0.09 0.03 -0.02 -0.04 2.99 2.87 2kr2A10 ASP 32 H 0.21 0.04 0.16 -0.55 8.40 8.25 2kr2A10 ASP 32 HA 0.11 -0.08 0.39 -0.75 4.63 4.30 2kr2A10 ASP 32 HB2 0.03 0.17 -0.00 -0.04 2.71 2.87 2kr2A10 ASP 32 HB3 0.03 -0.25 0.27 -0.04 2.70 2.72 2kr2A10 PRO 33 HA 0.07 0.22 0.57 -0.51 4.44 4.79 2kr2A10 PRO 33 HB2 0.19 0.00 0.07 -0.04 2.28 2.50 2kr2A10 PRO 33 HB3 0.08 0.11 0.02 -0.04 2.02 2.19 2kr2A10 PRO 33 HG2 0.25 -0.06 -0.01 -0.04 2.03 2.18 2kr2A10 PRO 33 HG3 0.10 0.12 0.05 -0.04 2.03 2.26 2kr2A10 PRO 33 HD2 0.17 -0.07 0.16 -0.04 3.68 3.90 2kr2A10 PRO 33 HD3 0.17 0.26 0.01 -0.04 3.65 4.05 2kr2A10 LEU 34 H 0.08 -0.07 -0.08 -0.55 8.37 7.75 2kr2A10 LEU 34 HA 0.03 0.26 0.77 -0.75 4.35 4.65 2kr2A10 LEU 34 HB2 -0.02 0.09 0.16 -0.04 1.64 1.82 2kr2A10 LEU 34 HB3 0.10 0.02 -0.17 -0.04 1.64 1.55 2kr2A10 LEU 34 HG -0.39 0.02 -0.22 -0.04 1.64 1.01 2kr2A10 LEU 34 HD13 0.03 -0.05 -0.04 -0.04 0.93 0.83 2kr2A10 LEU 34 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.52 2kr2A10 GLU 35 H 0.00 -0.01 0.01 -0.55 8.60 8.05 2kr2A10 GLU 35 HA -0.15 0.20 0.77 -0.75 4.29 4.36 2kr2A10 GLU 35 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.12 2kr2A10 GLU 35 HB3 -0.18 0.06 0.02 -0.04 1.99 1.86 2kr2A10 GLU 35 HG2 -0.49 0.00 -0.08 -0.04 2.34 1.74 2kr2A10 GLU 35 HG3 -0.09 -0.06 -0.11 -0.04 2.34 2.04 2kr2A10 GLY 36 H -0.06 0.36 -0.17 -0.55 8.43 8.01 2kr2A10 GLY 36 HA2 -0.04 0.05 0.27 -0.51 4.01 3.77 2kr2A10 GLY 36 HA3 -0.04 0.19 0.68 -0.51 4.01 4.32 2kr2A10 ARG 37 H -0.01 -0.05 -0.60 -0.55 8.46 7.25 2kr2A10 ARG 37 HA 0.02 0.51 0.31 -0.75 4.34 4.42 2kr2A10 ARG 37 HB2 0.01 0.01 0.15 -0.04 1.90 2.04 2kr2A10 ARG 37 HB3 0.02 -0.00 -0.12 -0.04 1.80 1.66 2kr2A10 ARG 37 HG2 -0.00 0.31 -0.22 -0.04 1.67 1.71 2kr2A10 ARG 37 HG3 0.00 -0.02 -0.04 -0.04 1.67 1.58 2kr2A10 ARG 37 HD2 0.01 0.06 -0.14 -0.04 3.22 3.10 2kr2A10 ARG 37 HD3 -0.01 -0.24 -0.48 -0.04 3.22 2.45 2kr2A10 VAL 38 H 0.00 0.09 -0.04 -0.55 8.24 7.75 2kr2A10 VAL 38 HA -0.00 0.17 0.63 -0.75 4.13 4.17 2kr2A10 VAL 38 HB -0.01 -0.10 0.02 -0.04 2.12 1.99 2kr2A10 VAL 38 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.93 2kr2A10 VAL 38 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 2kr2A10 GLY 39 H -0.01 0.15 0.05 -0.55 8.43 8.08 2kr2A10 GLY 39 HA2 -0.00 0.14 0.69 -0.51 4.01 4.33 2kr2A10 GLY 39 HA3 -0.01 0.01 0.35 -0.51 4.01 3.86 2kr2A10 ARG 40 H 0.01 0.37 0.01 -0.55 8.46 8.30 2kr2A10 ARG 40 HA -0.00 0.08 0.69 -0.75 4.34 4.35 2kr2A10 ARG 40 HB2 -0.01 -0.04 -0.12 -0.04 1.90 1.69 2kr2A10 ARG 40 HB3 -0.01 0.05 -0.13 -0.04 1.80 1.67 2kr2A10 ARG 40 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 2kr2A10 ARG 40 HG3 -0.01 0.03 -0.35 -0.04 1.67 1.31 2kr2A10 ARG 40 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 2kr2A10 ARG 40 HD3 -0.02 0.01 -0.06 -0.04 3.22 3.12 2kr2A10 ALA 41 H 0.00 0.14 0.13 -0.55 8.40 8.13 2kr2A10 ALA 41 HA 0.04 0.32 0.91 -0.75 4.34 4.86 2kr2A10 ALA 41 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.35 2kr2A10 SER 42 H 0.04 0.57 0.29 -0.55 8.46 8.81 2kr2A10 SER 42 HA -0.04 0.11 0.98 -0.75 4.49 4.78 2kr2A10 SER 42 HB2 0.07 0.03 0.29 -0.04 3.95 4.30 2kr2A10 SER 42 HB3 0.17 -0.03 0.12 -0.04 3.93 4.15 2kr2A10 ASP 43 H -0.13 0.25 0.05 -0.55 8.40 8.02 2kr2A10 ASP 43 HA 0.07 0.11 0.87 -0.75 4.63 4.93 2kr2A10 ASP 43 HB2 -0.02 0.01 -0.06 -0.04 2.71 2.59 2kr2A10 ASP 43 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 2kr2A10 TYR 44 H 0.22 0.15 0.10 -0.55 8.29 8.21 2kr2A10 TYR 44 HA 0.06 0.21 0.86 -0.75 4.56 4.93 2kr2A10 TYR 44 HB2 0.06 0.01 0.09 -0.04 3.06 3.17 2kr2A10 TYR 44 HB3 0.07 0.03 0.03 -0.04 2.98 3.07 2kr2A10 TYR 44 HD2 0.12 0.01 -0.03 -0.04 7.15 7.22 2kr2A10 TYR 44 HE2 0.09 0.01 -0.01 -0.04 6.85 6.91 2kr2A10 GLY 45 H 0.16 0.05 0.05 -0.55 8.43 8.15 2kr2A10 GLY 45 HA2 0.10 0.17 0.85 -0.51 4.01 4.62 2kr2A10 GLY 45 HA3 0.12 0.12 0.37 -0.51 4.01 4.10 2kr2A10 MET 46 H 0.05 0.26 -0.21 -0.55 8.47 8.02 2kr2A10 MET 46 HA 0.03 0.16 0.50 -0.75 4.52 4.46 2kr2A10 MET 46 HB2 0.02 0.03 -0.09 -0.04 2.15 2.06 2kr2A10 MET 46 HB3 0.01 0.04 -0.12 -0.04 2.03 1.92 2kr2A10 MET 46 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 2kr2A10 MET 46 HG3 0.00 0.03 -0.05 -0.04 2.56 2.49 2kr2A10 MET 46 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 2kr2A10 LYS 47 H 0.03 0.08 -0.12 -0.55 8.42 7.85 2kr2A10 LYS 47 HA 0.02 0.22 0.76 -0.75 4.32 4.56 2kr2A10 LYS 47 HB2 0.01 0.03 0.14 -0.04 1.87 2.02 2kr2A10 LYS 47 HB3 0.01 -0.01 -0.02 -0.04 1.79 1.73 2kr2A10 LYS 47 HG2 0.02 0.04 -0.05 -0.04 1.46 1.42 2kr2A10 LYS 47 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2kr2A10 LYS 47 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2kr2A10 LYS 47 HD3 0.03 -0.17 0.04 -0.04 1.68 1.54 2kr2A10 LYS 47 HE2 0.03 0.01 0.01 -0.04 2.99 3.01 2kr2A10 LYS 47 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2kr2A10 LEU 48 H 0.03 0.18 -0.76 -0.55 8.37 7.27 2kr2A10 LEU 48 HA 0.02 0.16 0.65 -0.75 4.35 4.43 2kr2A10 LEU 48 HB2 0.04 -0.09 -0.10 -0.04 1.64 1.45 2kr2A10 LEU 48 HB3 0.04 0.03 0.12 -0.04 1.64 1.79 2kr2A10 LEU 48 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 2kr2A10 LEU 48 HD13 0.02 0.01 -0.00 -0.04 0.93 0.92 2kr2A10 LEU 48 HD23 0.01 0.04 -0.16 -0.04 0.89 0.73 2kr2A10 PRO 49 HA 0.03 0.04 0.28 -0.51 4.44 4.27 2kr2A10 PRO 49 HB2 0.02 0.03 -0.19 -0.04 2.28 2.09 2kr2A10 PRO 49 HB3 0.02 0.02 -0.00 -0.04 2.02 2.01 2kr2A10 PRO 49 HG2 0.01 0.03 -0.05 -0.04 2.03 1.98 2kr2A10 PRO 49 HG3 0.01 0.06 -0.06 -0.04 2.03 2.00 2kr2A10 PRO 49 HD2 0.02 0.10 -0.01 -0.04 3.68 3.75 2kr2A10 PRO 49 HD3 0.02 0.10 -0.51 -0.04 3.65 3.22 2kr2A10 ILE 50 H 0.04 0.13 0.06 -0.55 8.25 7.93 2kr2A10 ILE 50 HA 0.04 0.09 0.71 -0.75 4.18 4.26 2kr2A10 ILE 50 HB 0.07 0.03 0.02 -0.04 1.89 1.97 2kr2A10 ILE 50 HG12 0.08 0.35 0.00 -0.04 1.49 1.88 2kr2A10 ILE 50 HG13 0.05 -0.09 -0.24 -0.04 1.21 0.89 2kr2A10 ILE 50 HG23 0.08 -0.05 -0.16 -0.04 0.93 0.76 2kr2A10 ILE 50 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 2kr2A10 LEU 51 H 0.03 0.12 0.16 -0.55 8.37 8.13 2kr2A10 LEU 51 HA 0.02 0.16 0.40 -0.75 4.35 4.18 2kr2A10 LEU 51 HB2 0.02 -0.05 0.14 -0.04 1.64 1.71 2kr2A10 LEU 51 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2kr2A10 LEU 51 HG 0.01 0.02 -0.03 -0.04 1.64 1.61 2kr2A10 LEU 51 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2kr2A10 LEU 51 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2kr2A10 ARG 52 H 0.03 -0.02 -0.19 -0.55 8.46 7.73 2kr2A10 ARG 52 HA 0.02 0.25 0.78 -0.75 4.34 4.63 2kr2A10 ARG 52 HB2 0.01 -0.23 0.13 -0.04 1.90 1.77 2kr2A10 ARG 52 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 2kr2A10 ARG 52 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 2kr2A10 ARG 52 HG3 0.01 0.04 0.09 -0.04 1.67 1.76 2kr2A10 ARG 52 HD2 0.01 0.06 -0.12 -0.04 3.22 3.13 2kr2A10 ARG 52 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 2kr2A10 SER 53 H 0.04 0.20 -0.40 -0.55 8.46 7.76 2kr2A10 SER 53 HA 0.08 0.20 0.67 -0.75 4.49 4.70 2kr2A10 SER 53 HB2 0.15 -0.01 -0.29 -0.04 3.95 3.75 2kr2A10 SER 53 HB3 0.15 0.10 -0.17 -0.04 3.93 3.97 2kr2A10 ASN 54 H 0.09 0.01 -0.01 -0.55 8.53 8.07 2kr2A10 ASN 54 HA 0.02 0.26 0.58 -0.75 4.76 4.88 2kr2A10 ASN 54 HB2 0.04 0.03 0.11 -0.04 2.88 3.02 2kr2A10 ASN 54 HB3 0.01 -0.36 0.09 -0.04 2.79 2.49 2kr2A10 ASN 54 HD21 -0.01 -0.17 0.08 -0.04 7.03 6.90 2kr2A10 ASN 54 HD22 -0.01 0.09 0.04 -0.04 7.74 7.82 2kr2A10 PRO 55 HA -0.00 0.19 0.57 -0.51 4.44 4.69 2kr2A10 PRO 55 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 2kr2A10 PRO 55 HB3 -0.00 0.10 0.10 -0.04 2.02 2.17 2kr2A10 PRO 55 HG2 -0.00 0.08 0.09 -0.04 2.03 2.16 2kr2A10 PRO 55 HG3 0.00 0.13 0.06 -0.04 2.03 2.18 2kr2A10 PRO 55 HD2 0.00 -0.01 0.25 -0.04 3.68 3.88 2kr2A10 PRO 55 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 2kr2A10 GLU 56 H -0.00 0.18 0.06 -0.55 8.60 8.29 2kr2A10 GLU 56 HA -0.03 0.16 0.42 -0.75 4.29 4.09 2kr2A10 GLU 56 HB2 0.19 0.09 0.04 -0.04 2.09 2.36 2kr2A10 GLU 56 HB3 0.06 0.09 0.11 -0.04 1.99 2.21 2kr2A10 GLU 56 HG2 0.01 0.02 0.16 -0.04 2.34 2.48 2kr2A10 GLU 56 HG3 0.02 -0.18 0.13 -0.04 2.34 2.27 2kr2A10 ASP 57 H -0.02 0.07 -0.12 -0.55 8.40 7.79 2kr2A10 ASP 57 HA -0.24 0.11 0.35 -0.75 4.63 4.09 2kr2A10 ASP 57 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.73 2kr2A10 ASP 57 HB3 0.05 0.00 -0.01 -0.04 2.70 2.71 2kr2A10 GLN 58 H -0.06 0.03 -0.96 -0.55 8.47 6.93 2kr2A10 GLN 58 HA 0.05 0.06 0.37 -0.75 4.36 4.09 2kr2A10 GLN 58 HB2 0.01 0.51 0.21 -0.04 2.15 2.84 2kr2A10 GLN 58 HB3 -0.03 0.28 0.13 -0.04 2.02 2.36 2kr2A10 GLN 58 HG2 0.01 -0.03 -0.16 -0.04 2.40 2.17 2kr2A10 GLN 58 HG3 0.03 -0.12 0.06 -0.04 2.39 2.32 2kr2A10 GLN 58 HE21 0.01 0.06 -0.04 -0.04 6.97 6.95 2kr2A10 GLN 58 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.53 2kr2A10 VAL 59 H -0.14 0.33 -0.19 -0.55 8.24 7.69 2kr2A10 VAL 59 HA -0.08 0.04 0.40 -0.75 4.13 3.74 2kr2A10 VAL 59 HB -0.40 0.16 0.12 -0.04 2.12 1.96 2kr2A10 VAL 59 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.80 2kr2A10 VAL 59 HG23 -0.08 0.05 0.08 -0.04 0.95 0.96 2kr2A10 LEU 60 H -0.42 0.23 -0.30 -0.55 8.37 7.33 2kr2A10 LEU 60 HA -0.20 0.06 0.49 -0.75 4.35 3.95 2kr2A10 LEU 60 HB2 -0.29 -0.04 -0.03 -0.04 1.64 1.23 2kr2A10 LEU 60 HB3 -0.54 0.04 -0.03 -0.04 1.64 1.07 2kr2A10 LEU 60 HG -0.28 0.05 0.07 -0.04 1.64 1.45 2kr2A10 LEU 60 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.87 2kr2A10 LEU 60 HD23 -0.38 0.00 -0.10 -0.04 0.89 0.37 2kr2A10 TYR 61 H -0.11 0.14 -0.71 -0.55 8.29 7.06 2kr2A10 TYR 61 HA -0.03 0.15 0.62 -0.75 4.56 4.54 2kr2A10 TYR 61 HB2 -0.02 0.06 0.08 -0.04 3.06 3.13 2kr2A10 TYR 61 HB3 0.00 -0.07 0.09 -0.04 2.98 2.96 2kr2A10 TYR 61 HD2 -0.02 -0.00 -0.03 -0.04 7.15 7.06 2kr2A10 TYR 61 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 2kr2A10 GLN 62 H 0.01 0.02 -0.23 -0.55 8.47 7.72 2kr2A10 GLN 62 HA 0.06 0.11 0.69 -0.75 4.36 4.46 2kr2A10 GLN 62 HB2 0.04 -0.07 -0.15 -0.04 2.15 1.92 2kr2A10 GLN 62 HB3 0.01 -0.01 -0.03 -0.04 2.02 1.95 2kr2A10 GLN 62 HG2 0.05 0.00 -0.02 -0.04 2.40 2.39 2kr2A10 GLN 62 HG3 0.04 -0.05 -0.06 -0.04 2.39 2.28 2kr2A10 GLN 62 HE21 0.03 -0.13 -0.10 -0.04 6.97 6.73 2kr2A10 GLN 62 HE22 0.04 -0.04 -0.34 -0.04 7.69 7.32 2kr2A10 THR 63 H -0.01 0.16 0.11 -0.55 8.28 7.99 2kr2A10 THR 63 HA 0.04 0.03 0.46 -0.75 4.39 4.16 2kr2A10 THR 63 HB 0.03 -0.04 -0.14 -0.04 4.32 4.13 2kr2A10 THR 63 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20 2kr2A10 GLU 64 H 0.09 0.12 0.27 -0.55 8.60 8.53 2kr2A10 GLU 64 HA 0.09 0.38 1.12 -0.75 4.29 5.12 2kr2A10 GLU 64 HB2 0.13 0.02 -0.13 -0.04 2.09 2.07 2kr2A10 GLU 64 HB3 0.08 0.01 -0.26 -0.04 1.99 1.78 2kr2A10 GLU 64 HG2 0.09 0.07 0.09 -0.04 2.34 2.54 2kr2A10 GLU 64 HG3 0.14 -0.07 0.11 -0.04 2.34 2.48 2kr2A10 ARG 65 H 0.16 0.38 0.12 -0.55 8.46 8.56 2kr2A10 ARG 65 HA 0.17 0.17 0.89 -0.75 4.34 4.81 2kr2A10 ARG 65 HB2 0.12 -0.18 -0.35 -0.04 1.90 1.44 2kr2A10 ARG 65 HB3 0.11 -0.05 -0.02 -0.04 1.80 1.80 2kr2A10 ARG 65 HG2 0.03 0.06 0.05 -0.04 1.67 1.77 2kr2A10 ARG 65 HG3 0.08 0.20 0.09 -0.04 1.67 1.99 2kr2A10 ARG 65 HD2 0.08 0.20 0.08 -0.04 3.22 3.54 2kr2A10 ARG 65 HD3 0.10 -0.33 0.07 -0.04 3.22 3.01 2kr2A10 TYR 66 H 0.12 0.25 0.15 -0.55 8.29 8.25 2kr2A10 TYR 66 HA 0.13 0.10 0.92 -0.75 4.56 4.95 2kr2A10 TYR 66 HB2 0.11 0.02 -0.01 -0.04 3.06 3.14 2kr2A10 TYR 66 HB3 0.11 0.04 -0.10 -0.04 2.98 2.99 2kr2A10 TYR 66 HD2 0.04 0.01 -0.09 -0.04 7.15 7.06 2kr2A10 TYR 66 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 2kr2A10 ASN 67 H -0.24 0.04 0.03 -0.55 8.53 7.81 2kr2A10 ASN 67 HA -0.23 0.27 0.93 -0.75 4.76 4.97 2kr2A10 ASN 67 HB2 -0.66 -0.07 0.02 -0.04 2.88 2.13 2kr2A10 ASN 67 HB3 -0.33 0.03 -0.02 -0.04 2.79 2.42 2kr2A10 ASN 67 HD21 -0.14 0.08 -0.30 -0.04 7.03 6.63 2kr2A10 ASN 67 HD22 -0.19 -0.01 -0.10 -0.04 7.74 7.39 2kr2A10 GLU 68 H -0.37 -0.02 -0.01 -0.55 8.60 7.66 2kr2A10 GLU 68 HA -0.03 0.27 0.89 -0.75 4.29 4.66 2kr2A10 GLU 68 HB2 -0.06 0.03 -0.17 -0.04 2.09 1.84 2kr2A10 GLU 68 HB3 -0.01 -0.10 0.14 -0.04 1.99 1.98 2kr2A10 GLU 68 HG2 0.01 0.02 -0.08 -0.04 2.34 2.24 2kr2A10 GLU 68 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2kr2A10 ASP 69 H 0.21 0.21 0.01 -0.55 8.40 8.29 2kr2A10 ASP 69 HA 0.15 -0.06 0.50 -0.75 4.63 4.47 2kr2A10 ASP 69 HB2 -0.02 0.01 -0.27 -0.04 2.71 2.38 2kr2A10 ASP 69 HB3 0.03 0.03 -0.07 -0.04 2.70 2.65 2kr2A10 SER 70 H -0.11 0.05 0.14 -0.55 8.46 7.99 2kr2A10 SER 70 HA -0.17 0.25 0.56 -0.75 4.49 4.37 2kr2A10 SER 70 HB2 0.01 -0.07 -0.14 -0.04 3.95 3.70 2kr2A10 SER 70 HB3 0.01 0.12 0.37 -0.04 3.93 4.38 2kr2A10 PHE 71 H -0.79 0.33 0.26 -0.55 8.34 7.59 2kr2A10 PHE 71 HA -0.24 0.21 0.88 -0.75 4.62 4.72 2kr2A10 PHE 71 HB2 -0.31 0.06 -0.01 -0.04 3.15 2.84 2kr2A10 PHE 71 HB3 -0.17 0.09 -0.03 -0.04 3.06 2.90 2kr2A10 PHE 71 HD2 -0.12 0.05 -0.30 -0.04 7.28 6.87 2kr2A10 PHE 71 HE2 0.16 0.13 -0.19 -0.04 7.38 7.44 2kr2A10 PHE 71 HZ 0.16 0.12 -0.01 -0.04 7.32 7.55 2kr2A10 GLY 72 H -0.14 0.24 0.18 -0.55 8.43 8.17 2kr2A10 GLY 72 HA2 -0.36 0.24 1.01 -0.51 4.01 4.39 2kr2A10 GLY 72 HA3 -0.12 -0.02 0.29 -0.51 4.01 3.64 2kr2A10 TYR 73 H 0.24 0.41 0.26 -0.55 8.29 8.65 2kr2A10 TYR 73 HA 0.13 0.22 0.87 -0.75 4.56 5.02 2kr2A10 TYR 73 HB2 0.13 -0.02 -0.06 -0.04 3.06 3.07 2kr2A10 TYR 73 HB3 0.50 0.04 0.04 -0.04 2.98 3.52 2kr2A10 TYR 73 HD2 0.26 0.13 0.07 -0.04 7.15 7.57 2kr2A10 TYR 73 HE2 0.30 -0.01 -0.03 -0.04 6.85 7.07 2kr2A10 ASP 74 H 0.20 0.22 0.15 -0.55 8.40 8.43 2kr2A10 ASP 74 HA -0.11 0.19 0.91 -0.75 4.63 4.86 2kr2A10 ASP 74 HB2 0.05 0.02 0.10 -0.04 2.71 2.83 2kr2A10 ASP 74 HB3 -0.04 0.03 -0.09 -0.04 2.70 2.57 2kr2A10 ILE 75 H -0.28 0.46 0.20 -0.55 8.25 8.08 2kr2A10 ILE 75 HA -0.76 0.25 0.87 -0.75 4.18 3.79 2kr2A10 ILE 75 HB -0.35 -0.09 0.14 -0.04 1.89 1.55 2kr2A10 ILE 75 HG12 -0.99 0.00 -0.13 -0.04 1.49 0.34 2kr2A10 ILE 75 HG13 -2.28 0.06 -0.42 -0.04 1.21 -1.47 2kr2A10 ILE 75 HG23 -0.27 0.01 -0.15 -0.04 0.93 0.48 2kr2A10 ILE 75 HD13 -0.46 0.05 -0.20 -0.04 0.88 0.23 2kr2A10 PRO 76 HA -0.01 0.11 0.78 -0.51 4.44 4.82 2kr2A10 PRO 76 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 2kr2A10 PRO 76 HB3 -0.01 -0.02 0.02 -0.04 2.02 1.97 2kr2A10 PRO 76 HG2 0.05 0.05 0.15 -0.04 2.03 2.23 2kr2A10 PRO 76 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 2kr2A10 PRO 76 HD2 -0.05 0.12 0.19 -0.04 3.68 3.90 2kr2A10 PRO 76 HD3 -0.07 0.15 -0.05 -0.04 3.65 3.63 2kr2A10 ILE 77 H 0.19 0.45 0.36 -0.55 8.25 8.69 2kr2A10 ILE 77 HA 0.04 0.18 0.84 -0.75 4.18 4.48 2kr2A10 ILE 77 HB -0.26 0.01 -0.08 -0.04 1.89 1.51 2kr2A10 ILE 77 HG12 -0.29 -0.01 -0.18 -0.04 1.49 0.97 2kr2A10 ILE 77 HG13 -0.07 -0.01 -0.71 -0.04 1.21 0.39 2kr2A10 ILE 77 HG23 -0.28 -0.08 0.03 -0.04 0.93 0.55 2kr2A10 ILE 77 HD13 -0.11 -0.00 -0.09 -0.04 0.88 0.63 2kr2A10 LYS 78 H 0.04 0.07 0.14 -0.55 8.42 8.12 2kr2A10 LYS 78 HA 0.17 0.14 0.58 -0.75 4.32 4.46 2kr2A10 LYS 78 HB2 0.06 -0.00 -0.04 -0.04 1.87 1.85 2kr2A10 LYS 78 HB3 0.06 -0.01 0.18 -0.04 1.79 1.98 2kr2A10 LYS 78 HG2 0.07 -0.00 0.09 -0.04 1.46 1.58 2kr2A10 LYS 78 HG3 0.07 0.11 -0.34 -0.04 1.46 1.26 2kr2A10 LYS 78 HD2 0.04 -0.02 0.00 -0.04 1.69 1.66 2kr2A10 LYS 78 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2kr2A10 LYS 78 HE2 0.04 0.03 -0.12 -0.04 2.99 2.90 2kr2A10 LYS 78 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.92 2kr2A10 GLU 79 H -0.02 0.08 0.12 -0.55 8.60 8.22 2kr2A10 GLU 79 HA 0.04 0.21 0.87 -0.75 4.29 4.66 2kr2A10 GLU 79 HB2 0.16 -0.05 0.00 -0.04 2.09 2.17 2kr2A10 GLU 79 HB3 0.11 0.07 0.01 -0.04 1.99 2.14 2kr2A10 GLU 79 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 2kr2A10 GLU 79 HG3 0.06 -0.05 -0.31 -0.04 2.34 1.99 2kr2A10 GLU 80 H 0.05 0.20 0.17 -0.55 8.60 8.47 2kr2A10 GLU 80 HA 0.06 0.14 0.95 -0.75 4.29 4.68 2kr2A10 GLU 80 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 2kr2A10 GLU 80 HB3 0.01 0.37 0.13 -0.04 1.99 2.47 2kr2A10 GLU 80 HG2 -0.01 -0.24 -0.33 -0.04 2.34 1.72 2kr2A10 GLU 80 HG3 -0.04 0.11 -0.43 -0.04 2.34 1.95 2kr2A10 GLY 81 H 0.11 0.25 0.30 -0.55 8.43 8.54 2kr2A10 GLY 81 HA2 -0.01 0.07 0.38 -0.51 4.01 3.93 2kr2A10 GLY 81 HA3 -0.06 0.08 0.61 -0.51 4.01 4.13 2kr2A10 GLU 82 H -0.16 0.26 0.14 -0.55 8.60 8.30 2kr2A10 GLU 82 HA -0.00 0.42 1.19 -0.75 4.29 5.15 2kr2A10 GLU 82 HB2 -0.09 0.29 0.02 -0.04 2.09 2.26 2kr2A10 GLU 82 HB3 -0.05 -0.08 -0.00 -0.04 1.99 1.82 2kr2A10 GLU 82 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 2kr2A10 GLU 82 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.26 2kr2A10 TYR 83 H 0.15 0.40 0.11 -0.55 8.29 8.40 2kr2A10 TYR 83 HA -0.06 0.14 0.90 -0.75 4.56 4.78 2kr2A10 TYR 83 HB2 -0.09 -0.04 0.04 -0.04 3.06 2.93 2kr2A10 TYR 83 HB3 -0.07 0.07 -0.09 -0.04 2.98 2.84 2kr2A10 TYR 83 HD2 -0.08 0.03 -0.22 -0.04 7.15 6.84 2kr2A10 TYR 83 HE2 -0.07 -0.00 -0.23 -0.04 6.85 6.51 2kr2A10 VAL 84 H -0.05 0.58 0.27 -0.55 8.24 8.49 2kr2A10 VAL 84 HA -0.03 0.14 0.94 -0.75 4.13 4.42 2kr2A10 VAL 84 HB -0.15 0.01 -0.00 -0.04 2.12 1.94 2kr2A10 VAL 84 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.71 2kr2A10 VAL 84 HG23 -0.08 0.02 -0.31 -0.04 0.95 0.54 2kr2A10 LEU 85 H -0.03 0.46 0.18 -0.55 8.37 8.43 2kr2A10 LEU 85 HA -0.05 0.16 0.90 -0.75 4.35 4.61 2kr2A10 LEU 85 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2kr2A10 LEU 85 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 2kr2A10 LEU 85 HG 0.02 0.00 -0.07 -0.04 1.64 1.56 2kr2A10 LEU 85 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2kr2A10 LEU 85 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.69 2kr2A10 VAL 86 H -0.13 0.66 0.33 -0.55 8.24 8.55 2kr2A10 VAL 86 HA -0.03 0.26 1.03 -0.75 4.13 4.64 2kr2A10 VAL 86 HB 0.07 0.01 0.07 -0.04 2.12 2.22 2kr2A10 VAL 86 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2kr2A10 VAL 86 HG23 -0.18 0.01 -0.13 -0.04 0.95 0.60 2kr2A10 LEU 87 H -0.04 0.45 0.25 -0.55 8.37 8.48 2kr2A10 LEU 87 HA -0.02 0.35 0.84 -0.75 4.35 4.77 2kr2A10 LEU 87 HB2 -0.43 -0.01 -0.19 -0.04 1.64 0.97 2kr2A10 LEU 87 HB3 -0.14 -0.05 -0.09 -0.04 1.64 1.32 2kr2A10 LEU 87 HG -0.03 0.03 -0.21 -0.04 1.64 1.39 2kr2A10 LEU 87 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 2kr2A10 LEU 87 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 2kr2A10 LYS 88 H -0.08 0.26 0.08 -0.55 8.42 8.12 2kr2A10 LYS 88 HA -0.13 0.43 1.12 -0.75 4.32 5.00 2kr2A10 LYS 88 HB2 -0.16 -0.00 0.05 -0.04 1.87 1.71 2kr2A10 LYS 88 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 2kr2A10 LYS 88 HG2 -0.35 -0.03 -0.04 -0.04 1.46 1.00 2kr2A10 LYS 88 HG3 -0.09 0.05 -0.01 -0.04 1.46 1.37 2kr2A10 LYS 88 HD2 -0.21 -0.07 -0.29 -0.04 1.69 1.08 2kr2A10 LYS 88 HD3 -0.24 0.02 -0.12 -0.04 1.68 1.30 2kr2A10 LYS 88 HE2 -0.42 0.01 -0.14 -0.04 2.99 2.40 2kr2A10 LYS 88 HE3 -1.25 -0.02 -0.10 -0.04 2.99 1.58 2kr2A10 PHE 89 H 0.06 0.48 0.21 -0.55 8.34 8.54 2kr2A10 PHE 89 HA 0.01 0.37 0.93 -0.75 4.62 5.18 2kr2A10 PHE 89 HB2 0.11 -0.05 0.06 -0.04 3.15 3.23 2kr2A10 PHE 89 HB3 0.10 0.00 -0.03 -0.04 3.06 3.09 2kr2A10 PHE 89 HD2 -0.05 0.20 -0.01 -0.04 7.28 7.38 2kr2A10 PHE 89 HE2 -0.16 -0.03 -0.10 -0.04 7.38 7.04 2kr2A10 PHE 89 HZ -0.04 -0.04 -0.08 -0.04 7.32 7.12 2kr2A10 ALA 90 H 0.21 0.41 0.24 -0.55 8.40 8.70 2kr2A10 ALA 90 HA 0.13 0.18 0.83 -0.75 4.34 4.72 2kr2A10 ALA 90 HB3 0.09 0.04 -0.08 -0.04 1.41 1.42 2kr2A10 GLU 91 H 0.09 0.30 0.11 -0.55 8.60 8.56 2kr2A10 GLU 91 HA 0.08 0.12 0.85 -0.75 4.29 4.59 2kr2A10 GLU 91 HB2 0.10 -0.01 -0.07 -0.04 2.09 2.07 2kr2A10 GLU 91 HB3 0.12 0.00 0.12 -0.04 1.99 2.20 2kr2A10 GLU 91 HG2 0.13 -0.12 -0.01 -0.04 2.34 2.30 2kr2A10 GLU 91 HG3 0.11 0.10 0.06 -0.04 2.34 2.57 2kr2A10 VAL 92 H 0.08 0.18 0.01 -0.55 8.24 7.97 2kr2A10 VAL 92 HA 0.06 0.15 0.80 -0.75 4.13 4.39 2kr2A10 VAL 92 HB 0.06 -0.00 0.13 -0.04 2.12 2.26 2kr2A10 VAL 92 HG13 0.05 0.04 -0.05 -0.04 0.97 0.98 2kr2A10 VAL 92 HG23 0.07 0.02 -0.02 -0.04 0.95 0.98 2kr2A10 TYR 93 H 0.04 0.14 -0.06 -0.55 8.29 7.86 2kr2A10 TYR 93 HA -0.22 0.10 0.40 -0.75 4.56 4.09 2kr2A10 TYR 93 HB2 -0.20 0.01 -0.30 -0.04 3.06 2.53 2kr2A10 TYR 93 HB3 -0.68 -0.03 -0.04 -0.04 2.98 2.19 2kr2A10 TYR 93 HD2 -0.69 0.10 0.04 -0.04 7.15 6.56 2kr2A10 TYR 93 HE2 -0.15 -0.01 -0.00 -0.04 6.85 6.65 2kr2A10 PHE 94 H 0.09 0.10 0.11 -0.55 8.34 8.09 2kr2A10 PHE 94 HA -0.04 0.22 0.90 -0.75 4.62 4.94 2kr2A10 PHE 94 HB2 -0.02 -0.03 0.02 -0.04 3.15 3.08 2kr2A10 PHE 94 HB3 -0.08 0.03 -0.07 -0.04 3.06 2.90 2kr2A10 PHE 94 HD2 0.02 0.00 -0.04 -0.04 7.28 7.22 2kr2A10 PHE 94 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 2kr2A10 PHE 94 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 2kr2A10 ALA 95 H -0.02 0.21 0.08 -0.55 8.40 8.12 2kr2A10 ALA 95 HA -0.70 0.16 0.91 -0.75 4.34 3.96 2kr2A10 ALA 95 HB3 -0.31 0.02 0.06 -0.04 1.41 1.14 2kr2A10 GLN 96 H -0.70 0.33 0.12 -0.55 8.47 7.68 2kr2A10 GLN 96 HA -0.32 0.09 0.38 -0.75 4.36 3.76 2kr2A10 GLN 96 HB2 -0.16 -0.08 -0.10 -0.04 2.15 1.77 2kr2A10 GLN 96 HB3 -0.19 0.19 -0.02 -0.04 2.02 1.97 2kr2A10 GLN 96 HG2 -0.14 -0.05 -0.38 -0.04 2.40 1.78 2kr2A10 GLN 96 HG3 -0.14 -0.04 -0.18 -0.04 2.39 2.00 2kr2A10 GLN 96 HE21 -0.16 -0.03 -0.21 -0.04 6.97 6.53 2kr2A10 GLN 96 HE22 -0.34 0.04 -0.12 -0.04 7.69 7.23 2kr2A10 SER 97 H -0.08 0.15 0.02 -0.55 8.46 7.99 2kr2A10 SER 97 HA 0.06 0.12 0.89 -0.75 4.49 4.80 2kr2A10 SER 97 HB2 0.05 -0.00 0.12 -0.04 3.95 4.07 2kr2A10 SER 97 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 2kr2A10 GLN 98 H -0.02 0.16 0.05 -0.55 8.47 8.11 2kr2A10 GLN 98 HA -0.05 0.16 0.63 -0.75 4.36 4.34 2kr2A10 GLN 98 HB2 -0.03 -0.01 0.19 -0.04 2.15 2.26 2kr2A10 GLN 98 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 2kr2A10 GLN 98 HG2 -0.01 -0.07 -0.09 -0.04 2.40 2.19 2kr2A10 GLN 98 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 2kr2A10 GLN 98 HE21 -0.02 -0.00 0.00 -0.04 6.97 6.91 2kr2A10 GLN 98 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2kr2A10 GLN 99 H -0.10 0.22 -0.28 -0.55 8.47 7.76 2kr2A10 GLN 99 HA -0.09 0.17 0.51 -0.75 4.36 4.19 2kr2A10 GLN 99 HB2 -0.10 0.01 -0.33 -0.04 2.15 1.68 2kr2A10 GLN 99 HB3 -0.15 -0.05 -0.18 -0.04 2.02 1.61 2kr2A10 GLN 99 HG2 -0.16 -0.01 -0.08 -0.04 2.40 2.11 2kr2A10 GLN 99 HG3 -0.16 0.00 -0.06 -0.04 2.39 2.14 2kr2A10 GLN 99 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.77 2kr2A10 GLN 99 HE22 -0.06 0.02 0.01 -0.04 7.69 7.62 2kr2A10 LYS 100 H -0.16 0.12 -0.13 -0.55 8.42 7.71 2kr2A10 LYS 100 HA -0.33 0.18 0.83 -0.75 4.32 4.24 2kr2A10 LYS 100 HB2 -0.13 0.01 0.08 -0.04 1.87 1.79 2kr2A10 LYS 100 HB3 -0.23 0.02 0.10 -0.04 1.79 1.63 2kr2A10 LYS 100 HG2 -0.13 -0.06 -0.05 -0.04 1.46 1.19 2kr2A10 LYS 100 HG3 -0.22 0.01 -0.21 -0.04 1.46 1.01 2kr2A10 LYS 100 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.51 2kr2A10 LYS 100 HD3 0.12 0.02 -0.04 -0.04 1.68 1.74 2kr2A10 LYS 100 HE2 -0.45 0.03 -0.10 -0.04 2.99 2.44 2kr2A10 LYS 100 HE3 -0.30 0.02 -0.07 -0.04 2.99 2.60 2kr2A10 VAL 101 H -0.35 0.30 -0.16 -0.55 8.24 7.49 2kr2A10 VAL 101 HA -0.30 0.21 0.66 -0.75 4.13 3.95 2kr2A10 VAL 101 HB -0.10 0.03 -0.14 -0.04 2.12 1.86 2kr2A10 VAL 101 HG13 -0.08 0.00 -0.23 -0.04 0.97 0.62 2kr2A10 VAL 101 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 2kr2A10 PHE 102 H -0.12 0.25 0.15 -0.55 8.34 8.06 2kr2A10 PHE 102 HA -0.01 0.23 0.67 -0.75 4.62 4.75 2kr2A10 PHE 102 HB2 -0.13 0.00 0.12 -0.04 3.15 3.10 2kr2A10 PHE 102 HB3 -0.06 0.07 0.15 -0.04 3.06 3.18 2kr2A10 PHE 102 HD2 -0.08 0.18 0.08 -0.04 7.28 7.42 2kr2A10 PHE 102 HE2 -0.02 -0.18 0.01 -0.04 7.38 7.14 2kr2A10 PHE 102 HZ -0.01 0.03 -0.10 -0.04 7.32 7.19 2kr2A10 ASP 103 H 0.21 0.45 0.27 -0.55 8.40 8.78 2kr2A10 ASP 103 HA 0.09 0.17 1.10 -0.75 4.63 5.24 2kr2A10 ASP 103 HB2 0.06 0.08 -0.12 -0.04 2.71 2.69 2kr2A10 ASP 103 HB3 0.09 -0.04 0.08 -0.04 2.70 2.79 2kr2A10 VAL 104 H 0.10 0.34 0.15 -0.55 8.24 8.28 2kr2A10 VAL 104 HA 0.18 0.22 0.96 -0.75 4.13 4.73 2kr2A10 VAL 104 HB 0.13 0.13 0.11 -0.04 2.12 2.44 2kr2A10 VAL 104 HG13 0.20 -0.02 -0.14 -0.04 0.97 0.96 2kr2A10 VAL 104 HG23 0.25 0.01 -0.14 -0.04 0.95 1.02 2kr2A10 ARG 105 H 0.14 0.39 0.22 -0.55 8.46 8.66 2kr2A10 ARG 105 HA 0.09 0.19 0.99 -0.75 4.34 4.86 2kr2A10 ARG 105 HB2 0.06 -0.19 0.03 -0.04 1.90 1.77 2kr2A10 ARG 105 HB3 0.06 0.15 -0.09 -0.04 1.80 1.88 2kr2A10 ARG 105 HG2 0.06 -0.02 -0.28 -0.04 1.67 1.38 2kr2A10 ARG 105 HG3 0.07 0.15 -0.08 -0.04 1.67 1.77 2kr2A10 ARG 105 HD2 0.02 -0.07 -0.13 -0.04 3.22 3.00 2kr2A10 ARG 105 HD3 0.02 0.11 -0.20 -0.04 3.22 3.11 2kr2A10 VAL 106 H 0.11 0.41 0.07 -0.55 8.24 8.28 2kr2A10 VAL 106 HA 0.07 0.42 1.08 -0.75 4.13 4.95 2kr2A10 VAL 106 HB 0.04 0.02 -0.02 -0.04 2.12 2.12 2kr2A10 VAL 106 HG13 0.05 -0.00 -0.15 -0.04 0.97 0.83 2kr2A10 VAL 106 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 2kr2A10 ASN 107 H 0.05 0.81 0.31 -0.55 8.53 9.15 2kr2A10 ASN 107 HA 0.03 -0.11 0.42 -0.75 4.76 4.35 2kr2A10 ASN 107 HB2 0.10 -0.03 -0.17 -0.04 2.88 2.74 2kr2A10 ASN 107 HB3 0.20 0.10 0.23 -0.04 2.79 3.27 2kr2A10 ASN 107 HD21 0.18 -0.02 0.01 -0.04 7.03 7.16 2kr2A10 ASN 107 HD22 0.10 0.04 0.08 -0.04 7.74 7.92 2kr2A10 GLY 108 H 0.04 0.08 -0.27 -0.55 8.43 7.73 2kr2A10 GLY 108 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 2kr2A10 GLY 108 HA3 -0.10 0.26 0.85 -0.51 4.01 4.51 2kr2A10 HIS 109 H 0.11 0.23 -0.46 -0.55 8.41 7.75 2kr2A10 HIS 109 HA 0.02 0.13 0.47 -0.75 4.63 4.49 2kr2A10 HIS 109 HB2 0.02 0.20 0.09 -0.04 3.26 3.54 2kr2A10 HIS 109 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 2kr2A10 HIS 109 HD2 0.02 0.11 -0.01 -0.04 6.97 7.04 2kr2A10 HIS 109 HE1 0.01 0.00 -0.20 -0.04 7.75 7.52 2kr2A10 THR 110 H 0.12 0.23 0.14 -0.55 8.28 8.23 2kr2A10 THR 110 HA 0.08 0.14 1.06 -0.75 4.39 4.92 2kr2A10 THR 110 HB 0.06 -0.03 -0.14 -0.04 4.32 4.16 2kr2A10 THR 110 HG23 0.05 0.01 -0.19 -0.04 1.22 1.06 2kr2A10 VAL 111 H 0.08 0.38 0.23 -0.55 8.24 8.38 2kr2A10 VAL 111 HA 0.05 0.25 0.95 -0.75 4.13 4.62 2kr2A10 VAL 111 HB 0.05 0.04 -0.08 -0.04 2.12 2.09 2kr2A10 VAL 111 HG13 0.02 0.00 -0.12 -0.04 0.97 0.84 2kr2A10 VAL 111 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.88 2kr2A10 VAL 112 H 0.08 0.25 0.11 -0.55 8.24 8.14 2kr2A10 VAL 112 HA 0.05 0.25 0.86 -0.75 4.13 4.55 2kr2A10 VAL 112 HB 0.08 -0.08 0.10 -0.04 2.12 2.18 2kr2A10 VAL 112 HG13 0.08 0.03 -0.09 -0.04 0.97 0.94 2kr2A10 VAL 112 HG23 0.10 0.02 -0.13 -0.04 0.95 0.90 2kr2A10 LYS 113 H 0.04 0.30 -0.15 -0.55 8.42 8.06 2kr2A10 LYS 113 HA 0.05 0.12 1.13 -0.75 4.32 4.86 2kr2A10 LYS 113 HB2 0.03 0.05 0.06 -0.04 1.87 1.98 2kr2A10 LYS 113 HB3 0.05 -0.07 -0.05 -0.04 1.79 1.68 2kr2A10 LYS 113 HG2 0.04 0.01 -0.07 -0.04 1.46 1.40 2kr2A10 LYS 113 HG3 0.03 0.04 0.09 -0.04 1.46 1.57 2kr2A10 LYS 113 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2kr2A10 LYS 113 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 2kr2A10 LYS 113 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2kr2A10 LYS 113 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.91 2kr2A10 ASP 114 H 0.03 0.25 -0.11 -0.55 8.40 8.03 2kr2A10 ASP 114 HA -0.02 0.01 0.21 -0.75 4.63 4.07 2kr2A10 ASP 114 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.69 2kr2A10 ASP 114 HB3 -0.01 0.17 0.33 -0.04 2.70 3.15 2kr2A10 LEU 115 H 0.03 0.45 0.19 -0.55 8.37 8.49 2kr2A10 LEU 115 HA 0.01 0.19 0.73 -0.75 4.35 4.53 2kr2A10 LEU 115 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 2kr2A10 LEU 115 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.65 2kr2A10 LEU 115 HG 0.03 0.03 -0.09 -0.04 1.64 1.57 2kr2A10 LEU 115 HD13 -0.31 0.01 -0.08 -0.04 0.93 0.52 2kr2A10 LEU 115 HD23 0.03 0.01 -0.13 -0.04 0.89 0.76 2kr2A10 ASP 116 H -0.01 0.37 0.15 -0.55 8.40 8.36 2kr2A10 ASP 116 HA -0.00 0.27 1.01 -0.75 4.63 5.16 2kr2A10 ASP 116 HB2 -0.00 -0.13 0.19 -0.04 2.71 2.73 2kr2A10 ASP 116 HB3 -0.06 0.13 0.05 -0.04 2.70 2.78 2kr2A10 ILE 117 H 0.04 0.28 0.05 -0.55 8.25 8.07 2kr2A10 ILE 117 HA -0.20 0.06 0.31 -0.75 4.18 3.60 2kr2A10 ILE 117 HB 0.07 0.04 0.01 -0.04 1.89 1.97 2kr2A10 ILE 117 HG12 -0.01 0.04 -0.07 -0.04 1.49 1.41 2kr2A10 ILE 117 HG13 -0.02 -0.12 -0.07 -0.04 1.21 0.97 2kr2A10 ILE 117 HG23 0.09 0.00 -0.10 -0.04 0.93 0.88 2kr2A10 ILE 117 HD13 0.07 0.04 0.05 -0.04 0.88 1.00 2kr2A10 PHE 118 H 0.13 0.09 -0.11 -0.55 8.34 7.90 2kr2A10 PHE 118 HA -0.07 0.22 0.55 -0.75 4.62 4.57 2kr2A10 PHE 118 HB2 -0.04 -0.01 0.20 -0.04 3.15 3.26 2kr2A10 PHE 118 HB3 -0.06 0.03 0.05 -0.04 3.06 3.04 2kr2A10 PHE 118 HD2 -0.09 -0.04 -0.09 -0.04 7.28 7.01 2kr2A10 PHE 118 HE2 -0.26 -0.03 -0.04 -0.04 7.38 7.01 2kr2A10 PHE 118 HZ -0.58 -0.01 -0.06 -0.04 7.32 6.63 2kr2A10 ASP 119 H 0.07 0.07 -0.11 -0.55 8.40 7.89 2kr2A10 ASP 119 HA -0.01 0.09 0.44 -0.75 4.63 4.40 2kr2A10 ASP 119 HB2 0.04 -0.12 0.09 -0.04 2.71 2.68 2kr2A10 ASP 119 HB3 -0.01 0.10 -0.03 -0.04 2.70 2.72 2kr2A10 ARG 120 H -0.12 0.16 -0.24 -0.55 8.46 7.71 2kr2A10 ARG 120 HA -0.08 0.09 0.53 -0.75 4.34 4.13 2kr2A10 ARG 120 HB2 -0.58 -0.01 0.11 -0.04 1.90 1.38 2kr2A10 ARG 120 HB3 -0.32 0.01 -0.01 -0.04 1.80 1.44 2kr2A10 ARG 120 HG2 -0.13 0.24 0.04 -0.04 1.67 1.79 2kr2A10 ARG 120 HG3 -0.23 -0.10 -0.08 -0.04 1.67 1.21 2kr2A10 ARG 120 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 2kr2A10 ARG 120 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 2kr2A10 VAL 121 H -0.19 0.28 -0.00 -0.55 8.24 7.78 2kr2A10 VAL 121 HA -0.05 0.19 0.86 -0.75 4.13 4.37 2kr2A10 VAL 121 HB -0.03 -0.03 -0.15 -0.04 2.12 1.87 2kr2A10 VAL 121 HG13 0.06 0.02 -0.08 -0.04 0.97 0.93 2kr2A10 VAL 121 HG23 -0.05 -0.00 -0.08 -0.04 0.95 0.77 2kr2A10 GLY 122 H -0.22 0.18 -0.02 -0.55 8.43 7.82 2kr2A10 GLY 122 HA2 -0.33 0.07 0.30 -0.51 4.01 3.54 2kr2A10 GLY 122 HA3 -0.13 0.11 0.89 -0.51 4.01 4.37 2kr2A10 HIS 123 H -0.01 0.22 0.00 -0.55 8.41 8.08 2kr2A10 HIS 123 HA -0.18 0.11 0.92 -0.75 4.63 4.74 2kr2A10 HIS 123 HB2 -0.07 0.00 0.15 -0.04 3.26 3.30 2kr2A10 HIS 123 HB3 -0.00 0.00 0.01 -0.04 3.20 3.17 2kr2A10 HIS 123 HD2 -0.25 -0.03 -0.21 -0.04 6.97 6.43 2kr2A10 HIS 123 HE1 0.16 -0.02 -0.03 -0.04 7.75 7.81 2kr2A10 SER 124 H 0.03 0.15 0.08 -0.55 8.46 8.18 2kr2A10 SER 124 HA 0.06 0.14 0.35 -0.75 4.49 4.29 2kr2A10 SER 124 HB2 0.07 -0.05 -0.16 -0.04 3.95 3.78 2kr2A10 SER 124 HB3 0.05 0.04 0.31 -0.04 3.93 4.29 2kr2A10 THR 125 H 0.04 0.07 0.18 -0.55 8.28 8.01 2kr2A10 THR 125 HA 0.03 -0.22 0.37 -0.75 4.39 3.82 2kr2A10 THR 125 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 2kr2A10 THR 125 HG23 0.01 -0.00 0.01 -0.04 1.22 1.20 2kr2A10 ALA 126 H 0.02 0.06 0.13 -0.55 8.40 8.06 2kr2A10 ALA 126 HA 0.04 0.21 0.81 -0.75 4.34 4.64 2kr2A10 ALA 126 HB3 -0.06 -0.03 -0.01 -0.04 1.41 1.27 2kr2A10 HIS 127 H 0.13 0.41 0.25 -0.55 8.41 8.65 2kr2A10 HIS 127 HA 0.02 0.15 0.87 -0.75 4.63 4.92 2kr2A10 HIS 127 HB2 0.06 0.04 0.08 -0.04 3.26 3.40 2kr2A10 HIS 127 HB3 0.14 0.10 0.24 -0.04 3.20 3.63 2kr2A10 HIS 127 HD2 0.12 -0.06 -0.09 -0.04 6.97 6.89 2kr2A10 HIS 127 HE1 0.04 0.06 -0.05 -0.04 7.75 7.76 2kr2A10 ASP 128 H -0.11 0.22 0.14 -0.55 8.40 8.10 2kr2A10 ASP 128 HA -0.17 0.31 1.08 -0.75 4.63 5.09 2kr2A10 ASP 128 HB2 -0.08 -0.00 -0.10 -0.04 2.71 2.49 2kr2A10 ASP 128 HB3 -0.11 0.04 -0.20 -0.04 2.70 2.39 2kr2A10 GLU 129 H -0.13 0.46 0.25 -0.55 8.60 8.63 2kr2A10 GLU 129 HA -0.06 0.18 0.97 -0.75 4.29 4.62 2kr2A10 GLU 129 HB2 0.01 -0.03 0.07 -0.04 2.09 2.10 2kr2A10 GLU 129 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 2kr2A10 GLU 129 HG2 -0.13 0.04 -0.19 -0.04 2.34 2.01 2kr2A10 GLU 129 HG3 0.08 -0.06 -0.08 -0.04 2.34 2.24 2kr2A10 ILE 130 H -0.02 0.21 0.14 -0.55 8.25 8.03 2kr2A10 ILE 130 HA -0.03 0.22 0.91 -0.75 4.18 4.53 2kr2A10 ILE 130 HB -0.02 0.00 0.01 -0.04 1.89 1.85 2kr2A10 ILE 130 HG12 -0.02 0.05 -0.07 -0.04 1.49 1.42 2kr2A10 ILE 130 HG13 -0.03 -0.09 -0.22 -0.04 1.21 0.83 2kr2A10 ILE 130 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.78 2kr2A10 ILE 130 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 2kr2A10 ILE 131 H -0.02 0.44 0.14 -0.55 8.25 8.26 2kr2A10 ILE 131 HA -0.01 0.21 0.87 -0.75 4.18 4.50 2kr2A10 ILE 131 HB 0.00 -0.06 0.16 -0.04 1.89 1.96 2kr2A10 ILE 131 HG12 0.03 -0.05 -0.16 -0.04 1.49 1.27 2kr2A10 ILE 131 HG13 0.01 -0.01 -0.72 -0.04 1.21 0.45 2kr2A10 ILE 131 HG23 0.00 0.01 -0.07 -0.04 0.93 0.83 2kr2A10 ILE 131 HD13 0.03 0.06 -0.11 -0.04 0.88 0.82 2kr2A10 PRO 132 HA -0.02 0.06 0.66 -0.51 4.44 4.62 2kr2A10 PRO 132 HB2 -0.02 0.03 0.03 -0.04 2.28 2.28 2kr2A10 PRO 132 HB3 -0.03 -0.03 0.02 -0.04 2.02 1.94 2kr2A10 PRO 132 HG2 -0.02 0.05 0.03 -0.04 2.03 2.06 2kr2A10 PRO 132 HG3 -0.03 0.01 -0.03 -0.04 2.03 1.95 2kr2A10 PRO 132 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2kr2A10 PRO 132 HD3 -0.02 0.17 -0.15 -0.04 3.65 3.61 2kr2A10 ILE 133 H 0.00 0.53 0.32 -0.55 8.25 8.55 2kr2A10 ILE 133 HA -0.02 0.24 0.97 -0.75 4.18 4.61 2kr2A10 ILE 133 HB 0.02 -0.09 0.08 -0.04 1.89 1.86 2kr2A10 ILE 133 HG12 -0.02 -0.03 -0.13 -0.04 1.49 1.26 2kr2A10 ILE 133 HG13 -0.01 0.03 -0.15 -0.04 1.21 1.04 2kr2A10 ILE 133 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.75 2kr2A10 ILE 133 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2kr2A10 SER 134 H -0.02 0.46 0.29 -0.55 8.46 8.63 2kr2A10 SER 134 HA 0.02 0.32 1.10 -0.75 4.49 5.18 2kr2A10 SER 134 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 2kr2A10 SER 134 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2kr2A10 ILE 135 H 0.02 0.40 0.27 -0.55 8.25 8.40 2kr2A10 ILE 135 HA -0.04 0.47 1.10 -0.75 4.18 4.96 2kr2A10 ILE 135 HB -0.13 -0.07 0.16 -0.04 1.89 1.81 2kr2A10 ILE 135 HG12 -0.28 -0.00 -0.19 -0.04 1.49 0.98 2kr2A10 ILE 135 HG13 -0.12 -0.11 -0.31 -0.04 1.21 0.63 2kr2A10 ILE 135 HG23 -0.21 -0.03 -0.28 -0.04 0.93 0.37 2kr2A10 ILE 135 HD13 -0.46 0.02 -0.10 -0.04 0.88 0.29 2kr2A10 LYS 136 H -0.01 0.58 0.27 -0.55 8.42 8.70 2kr2A10 LYS 136 HA 0.00 0.07 0.82 -0.75 4.32 4.46 2kr2A10 LYS 136 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 2kr2A10 LYS 136 HB3 0.00 0.02 0.01 -0.04 1.79 1.78 2kr2A10 LYS 136 HG2 0.00 0.07 -0.54 -0.04 1.46 0.95 2kr2A10 LYS 136 HG3 -0.00 0.02 -0.15 -0.04 1.46 1.29 2kr2A10 LYS 136 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 2kr2A10 LYS 136 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 2kr2A10 LYS 136 HE2 0.00 0.08 0.06 -0.04 2.99 3.09 2kr2A10 LYS 136 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2kr2A10 LYS 137 H 0.01 0.18 0.12 -0.55 8.42 8.18 2kr2A10 LYS 137 HA 0.02 0.06 0.30 -0.75 4.32 3.95 2kr2A10 LYS 137 HB2 0.01 -0.04 -0.17 -0.04 1.87 1.63 2kr2A10 LYS 137 HB3 0.02 0.15 0.14 -0.04 1.79 2.05 2kr2A10 LYS 137 HG2 0.02 0.02 0.17 -0.04 1.46 1.63 2kr2A10 LYS 137 HG3 0.01 -0.01 0.07 -0.04 1.46 1.50 2kr2A10 LYS 137 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2kr2A10 LYS 137 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 2kr2A10 LYS 137 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 2kr2A10 LYS 137 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 2kr2A10 GLY 138 H 0.03 -0.02 -0.39 -0.55 8.43 7.50 2kr2A10 GLY 138 HA2 0.11 0.01 0.19 -0.51 4.01 3.81 2kr2A10 GLY 138 HA3 0.08 0.21 0.72 -0.51 4.01 4.50 2kr2A10 LYS 139 H 0.03 0.18 -0.14 -0.55 8.42 7.94 2kr2A10 LYS 139 HA 0.09 -0.12 1.14 -0.75 4.32 4.68 2kr2A10 LYS 139 HB2 0.03 0.06 0.07 -0.04 1.87 1.98 2kr2A10 LYS 139 HB3 0.04 0.21 0.10 -0.04 1.79 2.10 2kr2A10 LYS 139 HG2 0.04 -0.02 -0.06 -0.04 1.46 1.38 2kr2A10 LYS 139 HG3 0.04 -0.02 -0.40 -0.04 1.46 1.04 2kr2A10 LYS 139 HD2 0.02 -0.00 -0.07 -0.04 1.69 1.60 2kr2A10 LYS 139 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2kr2A10 LYS 139 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2kr2A10 LYS 139 HE3 0.02 0.03 -0.09 -0.04 2.99 2.91 2kr2A10 LEU 140 H 0.08 0.37 0.25 -0.55 8.37 8.52 2kr2A10 LEU 140 HA -0.02 0.09 0.63 -0.75 4.35 4.30 2kr2A10 LEU 140 HB2 0.12 -0.07 -0.14 -0.04 1.64 1.52 2kr2A10 LEU 140 HB3 0.07 0.01 -0.12 -0.04 1.64 1.56 2kr2A10 LEU 140 HG -0.05 -0.03 -0.11 -0.04 1.64 1.40 2kr2A10 LEU 140 HD13 0.06 0.00 -0.14 -0.04 0.93 0.80 2kr2A10 LEU 140 HD23 -0.05 0.01 -0.24 -0.04 0.89 0.57 2kr2A10 SER 141 H -0.03 0.26 0.20 -0.55 8.46 8.35 2kr2A10 SER 141 HA -0.04 0.16 0.95 -0.75 4.49 4.81 2kr2A10 SER 141 HB2 -0.01 0.09 0.05 -0.04 3.95 4.04 2kr2A10 SER 141 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.97 2kr2A10 VAL 142 H -0.11 0.59 0.12 -0.55 8.24 8.29 2kr2A10 VAL 142 HA -0.07 0.20 1.00 -0.75 4.13 4.51 2kr2A10 VAL 142 HB -0.19 -0.04 -0.12 -0.04 2.12 1.73 2kr2A10 VAL 142 HG13 -0.46 0.03 0.08 -0.04 0.97 0.58 2kr2A10 VAL 142 HG23 -0.08 0.01 -0.06 -0.04 0.95 0.78 2kr2A10 GLN 143 H -0.04 0.26 0.03 -0.55 8.47 8.18 2kr2A10 GLN 143 HA -0.02 0.06 0.38 -0.75 4.36 4.03 2kr2A10 GLN 143 HB2 -0.02 0.10 -0.00 -0.04 2.15 2.19 2kr2A10 GLN 143 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 2kr2A10 GLN 143 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 2kr2A10 GLN 143 HG3 -0.01 0.02 0.07 -0.04 2.39 2.43 2kr2A10 GLN 143 HE21 -0.02 0.06 0.08 -0.04 6.97 7.05 2kr2A10 GLN 143 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.58 2kr2A10 GLY 144 H -0.02 0.30 0.34 -0.55 8.43 8.51 2kr2A10 GLY 144 HA2 -0.01 0.18 0.75 -0.51 4.01 4.42 2kr2A10 GLY 144 HA3 -0.00 0.01 0.37 -0.51 4.01 3.88 2kr2A10 GLU 145 H -0.03 0.29 -0.14 -0.55 8.60 8.18 2kr2A10 GLU 145 HA 0.02 0.13 0.82 -0.75 4.29 4.51 2kr2A10 GLU 145 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 2kr2A10 GLU 145 HB3 -0.04 -0.03 0.12 -0.04 1.99 2.00 2kr2A10 GLU 145 HG2 0.13 0.04 -0.07 -0.04 2.34 2.40 2kr2A10 GLU 145 HG3 0.06 0.04 0.08 -0.04 2.34 2.49 2kr2A10 VAL 146 H 0.03 0.19 0.11 -0.55 8.24 8.02 2kr2A10 VAL 146 HA 0.00 0.21 1.06 -0.75 4.13 4.65 2kr2A10 VAL 146 HB 0.01 -0.06 -0.06 -0.04 2.12 1.97 2kr2A10 VAL 146 HG13 0.02 -0.00 -0.00 -0.04 0.97 0.94 2kr2A10 VAL 146 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2kr2A10 SER 147 H 0.05 0.68 0.37 -0.55 8.46 9.02 2kr2A10 SER 147 HA 0.07 0.12 0.63 -0.75 4.49 4.56 2kr2A10 SER 147 HB2 0.31 -0.01 -0.07 -0.04 3.95 4.14 2kr2A10 SER 147 HB3 0.13 0.01 0.14 -0.04 3.93 4.16 2kr2A10 THR 148 H 0.06 0.18 0.18 -0.55 8.28 8.14 2kr2A10 THR 148 HA 0.08 0.04 1.26 -0.75 4.39 5.01 2kr2A10 THR 148 HB 0.03 -0.01 0.01 -0.04 4.32 4.32 2kr2A10 THR 148 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 2kr2A10 PHE 149 H 0.17 0.22 0.31 -0.55 8.34 8.48 2kr2A10 PHE 149 HA -0.01 0.06 0.54 -0.75 4.62 4.46 2kr2A10 PHE 149 HB2 -0.03 -0.07 -0.16 -0.04 3.15 2.85 2kr2A10 PHE 149 HB3 -0.03 0.10 -0.14 -0.04 3.06 2.95 2kr2A10 PHE 149 HD2 -0.05 -0.00 -0.19 -0.04 7.28 6.99 2kr2A10 PHE 149 HE2 -0.09 0.03 -0.34 -0.04 7.38 6.94 2kr2A10 PHE 149 HZ -0.11 0.09 -0.16 -0.04 7.32 7.11 2kr2A10 THR 150 H -0.35 0.22 0.10 -0.55 8.28 7.70 2kr2A10 THR 150 HA -0.31 0.20 0.96 -0.75 4.39 4.49 2kr2A10 THR 150 HB -0.16 -0.01 0.10 -0.04 4.32 4.20 2kr2A10 THR 150 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.02 2kr2A10 GLY 151 H -0.65 0.22 -0.04 -0.55 8.43 7.41 2kr2A10 GLY 151 HA2 -0.24 0.08 0.42 -0.51 4.01 3.76 2kr2A10 GLY 151 HA3 -0.23 0.06 0.42 -0.51 4.01 3.75 2kr2A10 LYS 152 H -0.31 0.52 0.16 -0.55 8.42 8.24 2kr2A10 LYS 152 HA -0.00 0.17 1.01 -0.75 4.32 4.74 2kr2A10 LYS 152 HB2 -0.07 0.01 -0.18 -0.04 1.87 1.59 2kr2A10 LYS 152 HB3 -0.10 0.01 -0.02 -0.04 1.79 1.63 2kr2A10 LYS 152 HG2 -0.09 0.11 -0.12 -0.04 1.46 1.32 2kr2A10 LYS 152 HG3 -0.09 -0.08 -0.18 -0.04 1.46 1.07 2kr2A10 LYS 152 HD2 -0.06 -0.01 -0.18 -0.04 1.69 1.40 2kr2A10 LYS 152 HD3 -0.06 0.02 -0.12 -0.04 1.68 1.48 2kr2A10 LYS 152 HE2 -0.09 0.07 -0.10 -0.04 2.99 2.83 2kr2A10 LYS 152 HE3 -0.06 -0.08 -0.64 -0.04 2.99 2.16 2kr2A10 LEU 153 H -0.04 0.66 0.29 -0.55 8.37 8.74 2kr2A10 LEU 153 HA 0.04 0.12 0.83 -0.75 4.35 4.58 2kr2A10 LEU 153 HB2 0.02 0.06 0.04 -0.04 1.64 1.71 2kr2A10 LEU 153 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 2kr2A10 LEU 153 HG 0.07 0.03 -0.04 -0.04 1.64 1.66 2kr2A10 LEU 153 HD13 -0.11 0.00 -0.12 -0.04 0.93 0.66 2kr2A10 LEU 153 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2kr2A10 SER 154 H 0.00 0.06 0.22 -0.55 8.46 8.20 2kr2A10 SER 154 HA -0.04 0.41 1.14 -0.75 4.49 5.24 2kr2A10 SER 154 HB2 -0.02 0.05 -0.09 -0.04 3.95 3.85 2kr2A10 SER 154 HB3 0.01 -0.15 0.01 -0.04 3.93 3.75 2kr2A10 VAL 155 H 0.07 0.45 0.17 -0.55 8.24 8.39 2kr2A10 VAL 155 HA 0.11 0.54 1.08 -0.75 4.13 5.11 2kr2A10 VAL 155 HB 0.22 -0.07 0.15 -0.04 2.12 2.39 2kr2A10 VAL 155 HG13 0.20 0.00 -0.07 -0.04 0.97 1.06 2kr2A10 VAL 155 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 2kr2A10 GLU 156 H 0.10 0.38 0.11 -0.55 8.60 8.64 2kr2A10 GLU 156 HA -0.06 0.16 0.87 -0.75 4.29 4.50 2kr2A10 GLU 156 HB2 0.01 -0.05 -0.11 -0.04 2.09 1.91 2kr2A10 GLU 156 HB3 0.01 0.00 -0.06 -0.04 1.99 1.90 2kr2A10 GLU 156 HG2 -0.11 0.03 -0.30 -0.04 2.34 1.92 2kr2A10 GLU 156 HG3 -0.06 -0.02 -0.19 -0.04 2.34 2.03 2kr2A10 PHE 157 H -0.42 0.46 0.23 -0.55 8.34 8.06 2kr2A10 PHE 157 HA 0.02 0.37 1.30 -0.75 4.62 5.56 2kr2A10 PHE 157 HB2 -0.06 0.02 0.11 -0.04 3.15 3.18 2kr2A10 PHE 157 HB3 0.10 -0.03 0.05 -0.04 3.06 3.14 2kr2A10 PHE 157 HD2 -0.07 -0.06 -0.03 -0.04 7.28 7.07 2kr2A10 PHE 157 HE2 -0.37 -0.04 0.03 -0.04 7.38 6.96 2kr2A10 PHE 157 HZ 0.11 0.04 0.02 -0.04 7.32 7.45 2kr2A10 VAL 158 H 0.14 0.55 0.33 -0.55 8.24 8.71 2kr2A10 VAL 158 HA 0.02 0.04 0.85 -0.75 4.13 4.28 2kr2A10 VAL 158 HB 0.08 0.04 -0.03 -0.04 2.12 2.17 2kr2A10 VAL 158 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 2kr2A10 VAL 158 HG23 0.04 0.02 -0.09 -0.04 0.95 0.89 2kr2A10 LYS 159 H 0.06 0.14 0.17 -0.55 8.42 8.23 2kr2A10 LYS 159 HA 0.29 -0.03 0.46 -0.75 4.32 4.28 2kr2A10 LYS 159 HB2 0.14 -0.11 -0.06 -0.04 1.87 1.80 2kr2A10 LYS 159 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 2kr2A10 LYS 159 HG2 0.04 0.01 -0.02 -0.04 1.46 1.44 2kr2A10 LYS 159 HG3 0.06 -0.02 0.08 -0.04 1.46 1.53 2kr2A10 LYS 159 HD2 0.08 0.02 -0.50 -0.04 1.69 1.25 2kr2A10 LYS 159 HD3 0.08 0.12 -0.22 -0.04 1.68 1.62 2kr2A10 LYS 159 HE2 0.05 0.08 -0.08 -0.04 2.99 2.99 2kr2A10 LYS 159 HE3 0.05 -0.00 -0.06 -0.04 2.99 2.94 2kr2A10 GLY 160 H 0.44 -0.09 0.14 -0.55 8.43 8.38 2kr2A10 GLY 160 HA2 0.02 0.26 0.82 -0.51 4.01 4.60 2kr2A10 GLY 160 HA3 -0.15 0.06 0.28 -0.51 4.01 3.68 2kr2A10 TYR 161 H 0.25 -0.22 0.05 -0.55 8.29 7.83 2kr2A10 TYR 161 HA 0.04 0.29 0.81 -0.75 4.56 4.95 2kr2A10 TYR 161 HB2 -0.04 0.06 -0.09 -0.04 3.06 2.95 2kr2A10 TYR 161 HB3 0.03 -0.22 0.13 -0.04 2.98 2.88 2kr2A10 TYR 161 HD2 -0.01 0.03 -0.03 -0.04 7.15 7.09 2kr2A10 TYR 161 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 2kr2A10 TYR 162 H 0.38 0.07 0.04 -0.55 8.29 8.22 2kr2A10 TYR 162 HA 0.09 0.07 0.41 -0.75 4.56 4.38 2kr2A10 TYR 162 HB2 -0.09 0.13 -0.24 -0.04 3.06 2.82 2kr2A10 TYR 162 HB3 0.10 -0.00 0.13 -0.04 2.98 3.17 2kr2A10 TYR 162 HD2 0.03 0.03 0.08 -0.04 7.15 7.25 2kr2A10 TYR 162 HE2 0.04 -0.00 -0.00 -0.04 6.85 6.84 2kr2A10 ASP 163 H 0.12 -0.12 0.14 -0.55 8.40 8.00 2kr2A10 ASP 163 HA 0.06 0.18 0.52 -0.75 4.63 4.63 2kr2A10 ASP 163 HB2 0.16 -0.16 -0.24 -0.04 2.71 2.43 2kr2A10 ASP 163 HB3 0.09 0.14 -0.08 -0.04 2.70 2.81 2kr2A10 ASN 164 H 0.14 -0.17 0.17 -0.55 8.53 8.12 2kr2A10 ASN 164 HA -0.40 -0.03 0.29 -0.75 4.76 3.86 2kr2A10 ASN 164 HB2 0.02 0.30 -0.14 -0.04 2.88 3.02 2kr2A10 ASN 164 HB3 -0.22 0.04 0.20 -0.04 2.79 2.77 2kr2A10 ASN 164 HD21 -0.15 0.12 -0.12 -0.04 7.03 6.85 2kr2A10 ASN 164 HD22 -0.47 -0.34 0.07 -0.04 7.74 6.95 2kr2A10 PRO 165 HA -0.66 0.06 0.40 -0.51 4.44 3.73 2kr2A10 PRO 165 HB2 -0.32 0.10 -0.10 -0.04 2.28 1.92 2kr2A10 PRO 165 HB3 -0.67 0.02 0.08 -0.04 2.02 1.41 2kr2A10 PRO 165 HG2 -0.70 0.06 0.01 -0.04 2.03 1.35 2kr2A10 PRO 165 HG3 -0.87 0.00 0.03 -0.04 2.03 1.15 2kr2A10 PRO 165 HD2 -0.99 0.16 0.12 -0.04 3.68 2.92 2kr2A10 PRO 165 HD3 -0.74 0.03 0.11 -0.04 3.65 3.01 2kr2A10 LYS 166 H -0.22 0.02 -0.55 -0.55 8.42 7.11 2kr2A10 LYS 166 HA -0.01 0.03 0.25 -0.75 4.32 3.84 2kr2A10 LYS 166 HB2 0.02 0.24 0.41 -0.04 1.87 2.50 2kr2A10 LYS 166 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 2kr2A10 LYS 166 HG2 -0.04 0.02 -0.13 -0.04 1.46 1.27 2kr2A10 LYS 166 HG3 -0.00 0.04 -0.40 -0.04 1.46 1.05 2kr2A10 LYS 166 HD2 0.06 -0.10 0.02 -0.04 1.69 1.63 2kr2A10 LYS 166 HD3 -0.03 0.02 -0.06 -0.04 1.68 1.58 2kr2A10 LYS 166 HE2 0.20 0.01 -0.05 -0.04 2.99 3.12 2kr2A10 LYS 166 HE3 0.19 -0.12 -0.05 -0.04 2.99 2.97 2kr2A10 VAL 167 H 0.06 0.58 0.27 -0.55 8.24 8.60 2kr2A10 VAL 167 HA 0.07 0.18 0.89 -0.75 4.13 4.51 2kr2A10 VAL 167 HB 0.10 -0.15 0.11 -0.04 2.12 2.14 2kr2A10 VAL 167 HG13 0.05 0.08 -0.45 -0.04 0.97 0.62 2kr2A10 VAL 167 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.76 2kr2A10 CYS 168 H 0.04 0.35 0.22 -0.55 8.50 8.56 2kr2A10 CYS 168 HA -0.25 0.18 0.87 -0.75 4.58 4.63 2kr2A10 CYS 168 HB2 0.03 0.01 -0.19 -0.04 2.97 2.78 2kr2A10 CYS 168 HB3 0.16 -0.07 0.14 -0.04 2.97 3.15 2kr2A10 ALA 169 H -0.21 0.29 0.12 -0.55 8.40 8.05 2kr2A10 ALA 169 HA -0.07 0.17 1.08 -0.75 4.34 4.75 2kr2A10 ALA 169 HB3 0.13 0.05 0.21 -0.04 1.41 1.76 2kr2A10 LEU 170 H -0.11 0.13 0.00 -0.55 8.37 7.84 2kr2A10 LEU 170 HA -0.00 -0.03 0.51 -0.75 4.35 4.08 2kr2A10 LEU 170 HB2 -0.21 0.23 0.26 -0.04 1.64 1.88 2kr2A10 LEU 170 HB3 -0.03 -0.15 0.02 -0.04 1.64 1.44 2kr2A10 LEU 170 HG -0.32 -0.02 -0.02 -0.04 1.64 1.23 2kr2A10 LEU 170 HD13 0.11 0.00 -0.06 -0.04 0.93 0.94 2kr2A10 LEU 170 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 2kr2A10 PHE 171 H 0.16 0.24 0.22 -0.55 8.34 8.40 2kr2A10 PHE 171 HA 0.05 -0.00 0.77 -0.75 4.62 4.68 2kr2A10 PHE 171 HB2 0.05 0.05 -0.07 -0.04 3.15 3.14 2kr2A10 PHE 171 HB3 0.05 0.28 0.22 -0.04 3.06 3.57 2kr2A10 PHE 171 HD2 0.07 0.03 -0.08 -0.04 7.28 7.26 2kr2A10 PHE 171 HE2 0.03 0.01 -0.12 -0.04 7.38 7.27 2kr2A10 PHE 171 HZ 0.01 0.00 -0.09 -0.04 7.32 7.20 2kr2A10 ILE 172 H 0.33 0.57 0.33 -0.55 8.25 8.93 2kr2A10 ILE 172 HA -0.11 0.34 1.39 -0.75 4.18 5.04 2kr2A10 ILE 172 HB 0.13 -0.08 -0.02 -0.04 1.89 1.88 2kr2A10 ILE 172 HG12 0.14 -0.04 -0.21 -0.04 1.49 1.34 2kr2A10 ILE 172 HG13 0.02 0.28 -0.10 -0.04 1.21 1.37 2kr2A10 ILE 172 HG23 0.29 0.07 0.07 -0.04 0.93 1.32 2kr2A10 ILE 172 HD13 0.02 -0.03 -0.22 -0.04 0.88 0.61 2kr2A10 MET 173 H -0.20 0.53 0.31 -0.55 8.47 8.55 2kr2A10 MET 173 HA 0.05 0.10 0.91 -0.75 4.52 4.82 2kr2A10 MET 173 HB2 -0.03 0.05 -0.03 -0.04 2.15 2.10 2kr2A10 MET 173 HB3 0.04 -0.02 -0.09 -0.04 2.03 1.92 2kr2A10 MET 173 HG2 -0.33 0.01 -0.07 -0.04 2.63 2.20 2kr2A10 MET 173 HG3 -0.61 0.05 0.05 -0.04 2.56 2.01 2kr2A10 MET 173 HE3 -0.06 0.05 -0.12 -0.04 2.10 1.93 2kr2A10 LYS 174 H -0.04 0.36 0.06 -0.55 8.42 8.25 2kr2A10 LYS 174 HA -0.34 0.12 1.10 -0.75 4.32 4.45 2kr2A10 LYS 174 HB2 -0.87 -0.10 -0.02 -0.04 1.87 0.84 2kr2A10 LYS 174 HB3 -0.14 -0.02 -0.14 -0.04 1.79 1.45 2kr2A10 LYS 174 HG2 -0.06 0.36 0.14 -0.04 1.46 1.87 2kr2A10 LYS 174 HG3 -0.16 -0.04 -0.22 -0.04 1.46 1.00 2kr2A10 LYS 174 HD2 0.08 -0.04 -0.07 -0.04 1.69 1.62 2kr2A10 LYS 174 HD3 0.01 0.08 -0.03 -0.04 1.68 1.69 2kr2A10 LYS 174 HE2 -0.17 -0.07 -0.13 -0.04 2.99 2.58 2kr2A10 LYS 174 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 2kr2A10 GLY 175 H -0.48 0.21 0.06 -0.55 8.43 7.67 2kr2A10 GLY 175 HA2 -0.21 -0.09 0.42 -0.51 4.01 3.62 2kr2A10 GLY 175 HA3 -0.14 0.17 0.68 -0.51 4.01 4.21 2kr2A10 THR 176 H -0.11 0.28 -0.11 -0.55 8.28 7.78 2kr2A10 THR 176 HA -0.07 0.05 0.58 -0.75 4.39 4.20 2kr2A10 THR 176 HB -0.04 -0.25 -0.08 -0.04 4.32 3.90 2kr2A10 THR 176 HG23 -0.04 0.07 0.10 -0.04 1.22 1.30 2kr2A10 ALA 177 H -0.05 0.20 0.10 -0.55 8.40 8.11 2kr2A10 ALA 177 HA -0.05 0.12 0.47 -0.75 4.34 4.12 2kr2A10 ALA 177 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2kr2A10 ASP 178 H -0.03 0.04 -0.26 -0.55 8.40 7.59 2kr2A10 ASP 178 HA -0.02 0.21 0.52 -0.75 4.63 4.59 2kr2A10 ASP 178 HB2 -0.02 -0.06 0.01 -0.04 2.71 2.59 2kr2A10 ASP 178 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2kr2A10 ASP 179 H -0.04 0.13 -0.48 -0.55 8.40 7.47 2kr2A10 ASP 179 HA -0.02 0.16 0.66 -0.75 4.63 4.68 2kr2A10 ASP 179 HB2 -0.04 0.07 -0.00 -0.04 2.71 2.70 2kr2A10 ASP 179 HB3 -0.02 0.01 -0.01 -0.04 2.70 2.63 2kr2A10 VAL 180 H -0.03 0.06 -0.23 -0.55 8.24 7.49 2kr2A10 VAL 180 HA -0.02 0.12 0.67 -0.75 4.13 4.14 2kr2A10 VAL 180 HB -0.01 0.04 0.01 -0.04 2.12 2.11 2kr2A10 VAL 180 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 2kr2A10 VAL 180 HG23 -0.06 0.02 0.05 -0.04 0.95 0.93 2kr2A10 PRO 181 HA -0.02 0.13 0.61 -0.51 4.44 4.65 2kr2A10 PRO 181 HB2 0.01 0.08 0.02 -0.04 2.28 2.34 2kr2A10 PRO 181 HB3 -0.01 0.10 0.07 -0.04 2.02 2.14 2kr2A10 PRO 181 HG2 -0.12 -0.10 0.02 -0.04 2.03 1.79 2kr2A10 PRO 181 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2kr2A10 PRO 181 HD2 -0.19 -0.06 0.23 -0.04 3.68 3.62 2kr2A10 PRO 181 HD3 -0.05 0.54 0.19 -0.04 3.65 4.28 2kr2A10 MET 182 H 0.02 0.28 0.12 -0.55 8.47 8.35 2kr2A10 MET 182 HA 0.11 0.07 0.84 -0.75 4.52 4.78 2kr2A10 MET 182 HB2 0.03 0.00 0.09 -0.04 2.15 2.23 2kr2A10 MET 182 HB3 0.06 0.02 -0.05 -0.04 2.03 2.02 2kr2A10 MET 182 HG2 0.03 0.03 -0.44 -0.04 2.63 2.20 2kr2A10 MET 182 HG3 0.02 -0.02 -0.10 -0.04 2.56 2.43 2kr2A10 MET 182 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 2kr2A10 LEU 183 H 0.19 0.14 0.10 -0.55 8.37 8.25 2kr2A10 LEU 183 HA 0.07 0.21 0.88 -0.75 4.35 4.75 2kr2A10 LEU 183 HB2 0.12 -0.06 -0.04 -0.04 1.64 1.61 2kr2A10 LEU 183 HB3 0.06 0.05 0.04 -0.04 1.64 1.75 2kr2A10 LEU 183 HG 0.08 0.08 -0.41 -0.04 1.64 1.36 2kr2A10 LEU 183 HD13 0.10 -0.01 -0.14 -0.04 0.93 0.84 2kr2A10 LEU 183 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 2kr2A10 GLN 184 H 0.06 0.14 0.12 -0.55 8.47 8.25 2kr2A10 GLN 184 HA 0.05 0.18 0.73 -0.75 4.36 4.55 2kr2A10 GLN 184 HB2 0.05 -0.04 0.06 -0.04 2.15 2.19 2kr2A10 GLN 184 HB3 0.04 0.08 -0.01 -0.04 2.02 2.09 2kr2A10 GLN 184 HG2 0.04 0.05 -0.04 -0.04 2.40 2.40 2kr2A10 GLN 184 HG3 0.04 -0.02 -0.16 -0.04 2.39 2.21 2kr2A10 GLN 184 HE21 0.02 0.03 -0.01 -0.04 6.97 6.97 2kr2A10 GLN 184 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2kr2A10 PRO 185 HA 0.03 0.01 0.40 -0.51 4.44 4.36 2kr2A10 PRO 185 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2kr2A10 PRO 185 HB3 0.00 -0.05 0.08 -0.04 2.02 2.02 2kr2A10 PRO 185 HG2 0.00 0.05 0.13 -0.04 2.03 2.17 2kr2A10 PRO 185 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 2kr2A10 PRO 185 HD2 0.03 0.12 0.16 -0.04 3.68 3.94 2kr2A10 PRO 185 HD3 0.03 0.09 0.10 -0.04 3.65 3.83 2kr2A10 HIS 186 H 0.08 0.20 0.16 -0.55 8.41 8.32 2kr2A10 HIS 186 HA 0.00 0.21 0.85 -0.75 4.63 4.93 2kr2A10 HIS 186 HB2 0.00 0.06 -0.17 -0.04 3.26 3.11 2kr2A10 HIS 186 HB3 0.00 0.05 -0.08 -0.04 3.20 3.13 2kr2A10 HIS 186 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 2kr2A10 HIS 186 HE1 0.00 -0.01 0.07 -0.04 7.75 7.77 2kr2A10 PRO 187 HA 0.03 0.10 0.40 -0.51 4.44 4.46 2kr2A10 PRO 187 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 2kr2A10 PRO 187 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 2kr2A10 PRO 187 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 2kr2A10 PRO 187 HG3 -0.11 0.05 0.05 -0.04 2.03 1.99 2kr2A10 PRO 187 HD2 -0.80 0.10 0.22 -0.04 3.68 3.16 2kr2A10 PRO 187 HD3 -0.20 0.16 0.11 -0.04 3.65 3.68 2kr2A10 GLY 188 H 0.53 0.04 -0.19 -0.55 8.43 8.26 2kr2A10 GLY 188 HA2 0.07 0.22 0.85 -0.51 4.01 4.63 2kr2A10 GLY 188 HA3 0.13 -0.02 0.28 -0.51 4.01 3.88 2kr2A10 LEU 189 H -0.21 0.08 0.07 -0.55 8.37 7.77 2kr2A10 LEU 189 HA -0.06 0.20 0.88 -0.75 4.35 4.61 2kr2A10 LEU 189 HB2 -0.11 -0.01 -0.04 -0.04 1.64 1.43 2kr2A10 LEU 189 HB3 -0.28 -0.00 0.06 -0.04 1.64 1.38 2kr2A10 LEU 189 HG -0.08 -0.01 -0.06 -0.04 1.64 1.45 2kr2A10 LEU 189 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 2kr2A10 LEU 189 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 2kr2A10 GLU 190 H -0.04 0.22 0.01 -0.55 8.60 8.24 2kr2A10 GLU 190 HA -0.03 0.26 0.67 -0.75 4.29 4.44 2kr2A10 GLU 190 HB2 0.00 0.00 -0.01 -0.04 2.09 2.05 2kr2A10 GLU 190 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 2kr2A10 GLU 190 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 2kr2A10 GLU 190 HG3 0.04 -0.02 -0.43 -0.04 2.34 1.89