============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 19 0.900 -11.369 7.164 0.027 -99.200 -91.000 PHE 29 1.000 1.645 0.697 -7.865 -99.200 -91.000 TYR 40 0.840 2.972 -4.589 -19.779 -99.200 -91.000 TYR 41 0.840 0.303 -11.384 -16.500 -99.200 -91.000 HIS 42 0.900 -0.800 -3.466 -14.730 -99.200 -91.000 PHE 43 1.000 -5.539 -11.337 -12.376 -99.200 -91.000 PHE 44 1.000 2.413 -10.077 -8.221 -99.200 -91.000 TYR 53 0.840 -6.366 10.523 0.297 -99.200 -91.000 TYR 54 0.840 1.322 14.989 -1.076 -99.200 -91.000 TRP 71 1.040 -3.215 -8.290 0.117 -99.200 -91.000 TRP6 71 1.020 -0.931 -7.564 0.120 -99.200 -91.000 PHE 74 1.000 1.633 -3.676 2.978 -99.200 -91.000 TYR 77 0.840 13.483 -1.920 5.127 -99.200 -91.000 TYR 90 0.840 -13.423 -5.315 3.803 -99.200 -91.000 HIS 97 0.900 -11.408 -3.938 -5.386 -99.200 -91.000 TYR 99 0.840 -10.502 0.612 -0.851 -99.200 -91.000 PHE 102 1.000 2.310 3.549 1.952 -99.200 -91.000 TYR 127 0.840 3.941 -10.582 -2.505 -99.200 -91.000 TYR 129 0.840 14.408 -6.490 -1.377 -99.200 -91.000 PHE 134 1.000 5.505 5.272 -3.128 -99.200 -91.000 TYR 139 0.840 10.373 15.525 -0.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3kA4 ALA 1 HA -0.00 -0.04 0.11 -0.75 4.34 3.65 2h3kA4 ALA 1 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.40 2h3kA4 ASP 2 H -0.00 0.27 0.05 -0.55 8.40 8.16 2h3kA4 ASP 2 HA -0.01 0.12 0.69 -0.75 4.63 4.67 2h3kA4 ASP 2 HB2 -0.01 0.10 -0.19 -0.04 2.71 2.56 2h3kA4 ASP 2 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 2h3kA4 GLU 3 H 0.01 0.24 0.09 -0.55 8.60 8.38 2h3kA4 GLU 3 HA 0.01 0.12 0.57 -0.75 4.29 4.24 2h3kA4 GLU 3 HB2 0.00 -0.09 0.17 -0.04 2.09 2.13 2h3kA4 GLU 3 HB3 -0.00 0.11 -0.37 -0.04 1.99 1.68 2h3kA4 GLU 3 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 2h3kA4 GLU 3 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2h3kA4 SER 4 H 0.01 0.10 0.16 -0.55 8.46 8.19 2h3kA4 SER 4 HA 0.07 0.23 0.86 -0.75 4.49 4.89 2h3kA4 SER 4 HB2 0.02 -0.06 0.21 -0.04 3.95 4.08 2h3kA4 SER 4 HB3 0.04 -0.08 0.21 -0.04 3.93 4.06 2h3kA4 LEU 5 H 0.12 0.68 0.13 -0.55 8.37 8.76 2h3kA4 LEU 5 HA 0.03 0.08 0.39 -0.75 4.35 4.10 2h3kA4 LEU 5 HB2 0.24 -0.02 -0.30 -0.04 1.64 1.52 2h3kA4 LEU 5 HB3 0.19 0.08 -0.11 -0.04 1.64 1.77 2h3kA4 LEU 5 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 2h3kA4 LEU 5 HD13 -0.11 -0.01 -0.21 -0.04 0.93 0.55 2h3kA4 LEU 5 HD23 -0.19 -0.00 -0.06 -0.04 0.89 0.59 2h3kA4 LYS 6 H 0.06 0.12 -0.07 -0.55 8.42 7.98 2h3kA4 LYS 6 HA 0.01 0.18 0.56 -0.75 4.32 4.32 2h3kA4 LYS 6 HB2 0.04 0.10 0.19 -0.04 1.87 2.16 2h3kA4 LYS 6 HB3 0.01 -0.04 -0.02 -0.04 1.79 1.70 2h3kA4 LYS 6 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 2h3kA4 LYS 6 HG3 0.04 0.10 -0.04 -0.04 1.46 1.51 2h3kA4 LYS 6 HD2 -0.00 0.09 -0.00 -0.04 1.69 1.74 2h3kA4 LYS 6 HD3 0.00 -0.07 -0.02 -0.04 1.68 1.55 2h3kA4 LYS 6 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.89 2h3kA4 LYS 6 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2h3kA4 ASP 7 H -0.00 0.04 -0.16 -0.55 8.40 7.73 2h3kA4 ASP 7 HA -0.04 0.14 0.49 -0.75 4.63 4.46 2h3kA4 ASP 7 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 2h3kA4 ASP 7 HB3 -0.01 -0.00 0.03 -0.04 2.70 2.68 2h3kA4 ALA 8 H -0.04 0.14 -0.50 -0.55 8.40 7.45 2h3kA4 ALA 8 HA -0.05 0.14 0.50 -0.75 4.34 4.17 2h3kA4 ALA 8 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.32 2h3kA4 ILE 9 H -0.12 0.29 -0.26 -0.55 8.25 7.61 2h3kA4 ILE 9 HA -0.36 -0.01 0.25 -0.75 4.18 3.31 2h3kA4 ILE 9 HB -0.80 -0.04 -0.06 -0.04 1.89 0.94 2h3kA4 ILE 9 HG12 -0.09 0.11 0.23 -0.04 1.49 1.70 2h3kA4 ILE 9 HG13 -0.23 -0.10 -0.14 -0.04 1.21 0.71 2h3kA4 ILE 9 HG23 -0.01 -0.03 0.05 -0.04 0.93 0.90 2h3kA4 ILE 9 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.61 2h3kA4 LYS 10 H -0.22 0.11 -0.97 -0.55 8.42 6.78 2h3kA4 LYS 10 HA -0.27 0.07 0.47 -0.75 4.32 3.83 2h3kA4 LYS 10 HB2 -0.11 0.10 0.02 -0.04 1.87 1.85 2h3kA4 LYS 10 HB3 -0.08 -0.05 0.12 -0.04 1.79 1.74 2h3kA4 LYS 10 HG2 -0.17 0.01 -0.14 -0.04 1.46 1.11 2h3kA4 LYS 10 HG3 -0.07 -0.02 -0.01 -0.04 1.46 1.31 2h3kA4 LYS 10 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.56 2h3kA4 LYS 10 HD3 -0.12 0.02 -0.13 -0.04 1.68 1.41 2h3kA4 LYS 10 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2h3kA4 LYS 10 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 2h3kA4 ASP 11 H -0.19 0.44 -0.30 -0.55 8.40 7.80 2h3kA4 ASP 11 HA -0.04 0.24 0.91 -0.75 4.63 4.98 2h3kA4 ASP 11 HB2 -0.07 0.34 -0.06 -0.04 2.71 2.89 2h3kA4 ASP 11 HB3 -0.01 -0.36 -0.01 -0.04 2.70 2.28 2h3kA4 PRO 12 HA 0.03 0.14 0.46 -0.51 4.44 4.55 2h3kA4 PRO 12 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2h3kA4 PRO 12 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2h3kA4 PRO 12 HG2 0.00 0.02 0.06 -0.04 2.03 2.08 2h3kA4 PRO 12 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 2h3kA4 PRO 12 HD2 -0.01 0.08 0.25 -0.04 3.68 3.96 2h3kA4 PRO 12 HD3 -0.01 0.26 0.20 -0.04 3.65 4.06 2h3kA4 ALA 13 H 0.01 0.08 -0.18 -0.55 8.40 7.76 2h3kA4 ALA 13 HA 0.02 0.17 0.56 -0.75 4.34 4.34 2h3kA4 ALA 13 HB3 0.01 0.00 0.01 -0.04 1.41 1.40 2h3kA4 LEU 14 H 0.03 -0.02 -0.37 -0.55 8.37 7.47 2h3kA4 LEU 14 HA 0.07 0.21 0.50 -0.75 4.35 4.37 2h3kA4 LEU 14 HB2 0.06 0.09 -0.07 -0.04 1.64 1.67 2h3kA4 LEU 14 HB3 0.10 -0.10 -0.23 -0.04 1.64 1.37 2h3kA4 LEU 14 HG 0.02 -0.17 -0.14 -0.04 1.64 1.30 2h3kA4 LEU 14 HD13 -0.00 0.03 -0.14 -0.04 0.93 0.78 2h3kA4 LEU 14 HD23 0.03 0.04 -0.33 -0.04 0.89 0.59 2h3kA4 GLU 15 H 0.09 0.19 -0.28 -0.55 8.60 8.05 2h3kA4 GLU 15 HA 0.27 0.12 0.40 -0.75 4.29 4.33 2h3kA4 GLU 15 HB2 0.12 0.13 0.17 -0.04 2.09 2.47 2h3kA4 GLU 15 HB3 0.08 0.08 0.15 -0.04 1.99 2.25 2h3kA4 GLU 15 HG2 0.07 -0.05 0.02 -0.04 2.34 2.35 2h3kA4 GLU 15 HG3 0.09 0.03 -0.12 -0.04 2.34 2.30 2h3kA4 ASN 16 H 0.11 0.27 0.36 -0.55 8.53 8.72 2h3kA4 ASN 16 HA 0.07 -0.11 0.39 -0.75 4.76 4.35 2h3kA4 ASN 16 HB2 0.05 0.14 -0.42 -0.04 2.88 2.61 2h3kA4 ASN 16 HB3 0.04 -0.02 0.14 -0.04 2.79 2.90 2h3kA4 ASN 16 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2h3kA4 ASN 16 HD22 0.01 -0.06 0.05 -0.04 7.74 7.69 2h3kA4 LYS 17 H 0.08 -0.03 0.04 -0.55 8.42 7.95 2h3kA4 LYS 17 HA 0.04 0.26 0.80 -0.75 4.32 4.66 2h3kA4 LYS 17 HB2 0.06 0.06 -0.08 -0.04 1.87 1.87 2h3kA4 LYS 17 HB3 0.06 -0.03 0.03 -0.04 1.79 1.80 2h3kA4 LYS 17 HG2 0.03 -0.18 0.14 -0.04 1.46 1.41 2h3kA4 LYS 17 HG3 0.04 0.21 0.01 -0.04 1.46 1.68 2h3kA4 LYS 17 HD2 0.02 -0.09 0.05 -0.04 1.69 1.63 2h3kA4 LYS 17 HD3 0.04 0.12 0.04 -0.04 1.68 1.84 2h3kA4 LYS 17 HE2 0.04 0.14 -0.03 -0.04 2.99 3.09 2h3kA4 LYS 17 HE3 0.03 -0.17 0.01 -0.04 2.99 2.82 2h3kA4 GLU 18 H 0.04 0.23 0.05 -0.55 8.60 8.37 2h3kA4 GLU 18 HA 0.02 0.18 0.89 -0.75 4.29 4.62 2h3kA4 GLU 18 HB2 0.01 0.04 -0.01 -0.04 2.09 2.09 2h3kA4 GLU 18 HB3 0.00 0.01 0.22 -0.04 1.99 2.18 2h3kA4 GLU 18 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2h3kA4 GLU 18 HG3 -0.05 -0.09 -0.03 -0.04 2.34 2.13 2h3kA4 HIS 19 H 0.16 0.24 -0.11 -0.55 8.41 8.15 2h3kA4 HIS 19 HA -0.05 0.18 0.60 -0.75 4.63 4.61 2h3kA4 HIS 19 HB2 -0.20 0.02 0.07 -0.04 3.26 3.12 2h3kA4 HIS 19 HB3 -0.10 0.03 -0.11 -0.04 3.20 2.97 2h3kA4 HIS 19 HD2 -0.11 0.05 -0.07 -0.04 6.97 6.79 2h3kA4 HIS 19 HE1 -0.04 -0.00 -0.08 -0.04 7.75 7.58 2h3kA4 ASP 20 H -0.14 0.14 -0.77 -0.55 8.40 7.08 2h3kA4 ASP 20 HA -0.10 0.25 0.75 -0.75 4.63 4.78 2h3kA4 ASP 20 HB2 -0.22 -0.08 -0.02 -0.04 2.71 2.35 2h3kA4 ASP 20 HB3 -0.11 0.01 0.19 -0.04 2.70 2.74 2h3kA4 ILE 21 H 0.05 0.20 -0.43 -0.55 8.25 7.52 2h3kA4 ILE 21 HA -0.00 0.14 0.85 -0.75 4.18 4.41 2h3kA4 ILE 21 HB 0.03 0.01 0.18 -0.04 1.89 2.07 2h3kA4 ILE 21 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.28 2h3kA4 ILE 21 HG13 -0.01 -0.06 -0.15 -0.04 1.21 0.96 2h3kA4 ILE 21 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 2h3kA4 ILE 21 HD13 0.01 -0.01 0.04 -0.04 0.88 0.88 2h3kA4 GLY 22 H -0.01 0.23 -0.02 -0.55 8.43 8.09 2h3kA4 GLY 22 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.72 2h3kA4 GLY 22 HA3 0.03 0.22 0.85 -0.51 4.01 4.59 2h3kA4 PRO 23 HA -0.11 0.08 0.45 -0.51 4.44 4.35 2h3kA4 PRO 23 HB2 -0.04 -0.04 0.15 -0.04 2.28 2.31 2h3kA4 PRO 23 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 2h3kA4 PRO 23 HG2 0.01 0.16 0.06 -0.04 2.03 2.23 2h3kA4 PRO 23 HG3 0.03 -0.02 0.07 -0.04 2.03 2.07 2h3kA4 PRO 23 HD2 0.01 0.19 0.21 -0.04 3.68 4.04 2h3kA4 PRO 23 HD3 -0.00 0.05 0.19 -0.04 3.65 3.84 2h3kA4 ARG 24 H -0.18 0.19 0.25 -0.55 8.46 8.17 2h3kA4 ARG 24 HA -0.67 0.22 0.57 -0.75 4.34 3.71 2h3kA4 ARG 24 HB2 -0.72 -0.04 0.07 -0.04 1.90 1.16 2h3kA4 ARG 24 HB3 -0.82 0.28 -0.37 -0.04 1.80 0.85 2h3kA4 ARG 24 HG2 -0.22 -0.09 -0.09 -0.04 1.67 1.24 2h3kA4 ARG 24 HG3 -0.20 -0.01 -0.31 -0.04 1.67 1.11 2h3kA4 ARG 24 HD2 -0.19 0.03 -0.08 -0.04 3.22 2.94 2h3kA4 ARG 24 HD3 -0.16 0.02 -0.09 -0.04 3.22 2.95 2h3kA4 GLU 25 H -0.29 0.11 0.31 -0.55 8.60 8.19 2h3kA4 GLU 25 HA -0.09 0.19 0.79 -0.75 4.29 4.43 2h3kA4 GLU 25 HB2 -0.25 0.01 0.04 -0.04 2.09 1.85 2h3kA4 GLU 25 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 2h3kA4 GLU 25 HG2 -0.02 0.26 0.08 -0.04 2.34 2.61 2h3kA4 GLU 25 HG3 0.07 -0.05 -0.19 -0.04 2.34 2.12 2h3kA4 GLN 26 H -0.03 0.22 0.12 -0.55 8.47 8.23 2h3kA4 GLN 26 HA -0.01 0.15 0.78 -0.75 4.36 4.53 2h3kA4 GLN 26 HB2 -0.01 0.01 -0.04 -0.04 2.15 2.06 2h3kA4 GLN 26 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 2h3kA4 GLN 26 HG2 -0.03 -0.05 -0.17 -0.04 2.40 2.11 2h3kA4 GLN 26 HG3 -0.02 0.00 0.16 -0.04 2.39 2.50 2h3kA4 GLN 26 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2h3kA4 GLN 26 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2h3kA4 VAL 27 H 0.03 0.28 -0.39 -0.55 8.24 7.61 2h3kA4 VAL 27 HA 0.01 0.16 0.89 -0.75 4.13 4.43 2h3kA4 VAL 27 HB -0.04 0.40 0.04 -0.04 2.12 2.49 2h3kA4 VAL 27 HG13 0.03 -0.04 0.05 -0.04 0.97 0.97 2h3kA4 VAL 27 HG23 -0.07 -0.04 -0.33 -0.04 0.95 0.46 2h3kA4 ASN 28 H 0.03 0.13 0.19 -0.55 8.53 8.33 2h3kA4 ASN 28 HA -0.31 0.11 0.82 -0.75 4.76 4.62 2h3kA4 ASN 28 HB2 -0.09 0.01 0.04 -0.04 2.88 2.80 2h3kA4 ASN 28 HB3 -0.06 0.02 0.04 -0.04 2.79 2.75 2h3kA4 ASN 28 HD21 -0.10 0.00 -0.16 -0.04 7.03 6.73 2h3kA4 ASN 28 HD22 -0.17 0.04 -0.03 -0.04 7.74 7.54 2h3kA4 PHE 29 H -1.17 0.22 0.16 -0.55 8.34 6.99 2h3kA4 PHE 29 HA 0.13 0.21 0.77 -0.75 4.62 4.97 2h3kA4 PHE 29 HB2 -0.03 0.01 -0.23 -0.04 3.15 2.86 2h3kA4 PHE 29 HB3 0.14 0.04 -0.20 -0.04 3.06 3.01 2h3kA4 PHE 29 HD2 0.13 -0.02 -0.10 -0.04 7.28 7.25 2h3kA4 PHE 29 HE2 0.10 0.10 0.08 -0.04 7.38 7.62 2h3kA4 PHE 29 HZ 0.09 0.09 -0.19 -0.04 7.32 7.27 2h3kA4 GLN 30 H 0.12 0.70 0.03 -0.55 8.47 8.77 2h3kA4 GLN 30 HA 0.08 0.10 0.77 -0.75 4.36 4.55 2h3kA4 GLN 30 HB2 0.05 0.32 0.26 -0.04 2.15 2.74 2h3kA4 GLN 30 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 2h3kA4 GLN 30 HG2 0.04 0.00 -0.01 -0.04 2.40 2.39 2h3kA4 GLN 30 HG3 0.04 -0.02 0.00 -0.04 2.39 2.37 2h3kA4 GLN 30 HE21 0.07 0.30 -0.12 -0.04 6.97 7.17 2h3kA4 GLN 30 HE22 0.05 -0.11 -0.29 -0.04 7.69 7.30 2h3kA4 LEU 31 H 0.10 0.21 0.15 -0.55 8.37 8.27 2h3kA4 LEU 31 HA 0.00 0.07 0.51 -0.75 4.35 4.18 2h3kA4 LEU 31 HB2 -0.00 -0.02 0.24 -0.04 1.64 1.82 2h3kA4 LEU 31 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 2h3kA4 LEU 31 HG 0.24 0.02 -0.13 -0.04 1.64 1.73 2h3kA4 LEU 31 HD13 0.09 0.01 0.02 -0.04 0.93 1.02 2h3kA4 LEU 31 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.72 2h3kA4 LEU 32 H -0.04 0.43 0.14 -0.55 8.37 8.35 2h3kA4 LEU 32 HA 0.02 0.09 0.76 -0.75 4.35 4.46 2h3kA4 LEU 32 HB2 -0.00 0.20 0.25 -0.04 1.64 2.05 2h3kA4 LEU 32 HB3 0.03 -0.13 0.04 -0.04 1.64 1.54 2h3kA4 LEU 32 HG 0.01 -0.06 -0.95 -0.04 1.64 0.60 2h3kA4 LEU 32 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 2h3kA4 LEU 32 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 2h3kA4 ASP 33 H 0.04 0.16 0.08 -0.55 8.40 8.13 2h3kA4 ASP 33 HA 0.06 0.17 0.53 -0.75 4.63 4.63 2h3kA4 ASP 33 HB2 0.08 -0.08 0.16 -0.04 2.71 2.83 2h3kA4 ASP 33 HB3 0.11 -0.00 0.25 -0.04 2.70 3.02 2h3kA4 LYS 34 H 0.16 0.16 0.17 -0.55 8.42 8.36 2h3kA4 LYS 34 HA 0.29 0.20 0.64 -0.75 4.32 4.70 2h3kA4 LYS 34 HB2 0.23 0.04 0.14 -0.04 1.87 2.25 2h3kA4 LYS 34 HB3 0.10 -0.01 0.12 -0.04 1.79 1.96 2h3kA4 LYS 34 HG2 0.02 0.00 0.14 -0.04 1.46 1.58 2h3kA4 LYS 34 HG3 -0.01 0.03 0.18 -0.04 1.46 1.62 2h3kA4 LYS 34 HD2 -0.15 0.02 0.04 -0.04 1.69 1.56 2h3kA4 LYS 34 HD3 -0.06 0.00 0.05 -0.04 1.68 1.63 2h3kA4 LYS 34 HE2 0.03 -0.02 0.04 -0.04 2.99 2.99 2h3kA4 LYS 34 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2h3kA4 ASN 35 H 0.09 -0.06 -0.61 -0.55 8.53 7.41 2h3kA4 ASN 35 HA 0.05 0.26 0.75 -0.75 4.76 5.07 2h3kA4 ASN 35 HB2 0.05 -0.01 -0.04 -0.04 2.88 2.83 2h3kA4 ASN 35 HB3 0.04 0.08 0.06 -0.04 2.79 2.93 2h3kA4 ASN 35 HD21 0.07 0.01 -0.03 -0.04 7.03 7.04 2h3kA4 ASN 35 HD22 0.06 0.02 -0.04 -0.04 7.74 7.74 2h3kA4 ASN 36 H 0.08 0.21 -0.21 -0.55 8.53 8.06 2h3kA4 ASN 36 HA 0.05 0.05 0.25 -0.75 4.76 4.35 2h3kA4 ASN 36 HB2 0.04 -0.00 -0.62 -0.04 2.88 2.25 2h3kA4 ASN 36 HB3 0.03 0.02 0.23 -0.04 2.79 3.04 2h3kA4 ASN 36 HD21 0.04 0.00 -0.10 -0.04 7.03 6.93 2h3kA4 ASN 36 HD22 0.04 0.01 -0.04 -0.04 7.74 7.72 2h3kA4 GLU 37 H 0.04 -0.12 -0.27 -0.55 8.60 7.71 2h3kA4 GLU 37 HA 0.02 0.25 0.86 -0.75 4.29 4.67 2h3kA4 GLU 37 HB2 0.03 0.06 -0.16 -0.04 2.09 1.98 2h3kA4 GLU 37 HB3 0.03 -0.13 0.12 -0.04 1.99 1.98 2h3kA4 GLU 37 HG2 0.02 0.10 -0.06 -0.04 2.34 2.36 2h3kA4 GLU 37 HG3 0.02 0.02 -0.03 -0.04 2.34 2.31 2h3kA4 THR 38 H 0.02 0.21 0.01 -0.55 8.28 7.97 2h3kA4 THR 38 HA 0.01 0.27 0.53 -0.75 4.39 4.45 2h3kA4 THR 38 HB 0.02 0.00 0.08 -0.04 4.32 4.38 2h3kA4 THR 38 HG23 0.02 -0.02 0.07 -0.04 1.22 1.25 2h3kA4 GLN 39 H -0.03 0.20 0.31 -0.55 8.47 8.40 2h3kA4 GLN 39 HA 0.01 0.09 0.63 -0.75 4.36 4.33 2h3kA4 GLN 39 HB2 -0.13 0.04 0.22 -0.04 2.15 2.24 2h3kA4 GLN 39 HB3 -0.19 -0.06 0.07 -0.04 2.02 1.80 2h3kA4 GLN 39 HG2 -0.06 -0.04 0.05 -0.04 2.40 2.30 2h3kA4 GLN 39 HG3 -0.00 0.05 0.03 -0.04 2.39 2.43 2h3kA4 GLN 39 HE21 0.06 -0.05 0.00 -0.04 6.97 6.94 2h3kA4 GLN 39 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2h3kA4 TYR 40 H 0.07 0.15 0.12 -0.55 8.29 8.08 2h3kA4 TYR 40 HA -0.18 0.22 0.72 -0.75 4.56 4.56 2h3kA4 TYR 40 HB2 -0.09 0.05 0.01 -0.04 3.06 2.99 2h3kA4 TYR 40 HB3 -0.16 -0.02 0.11 -0.04 2.98 2.86 2h3kA4 TYR 40 HD2 -0.15 0.01 0.04 -0.04 7.15 7.01 2h3kA4 TYR 40 HE2 -0.04 -0.00 0.02 -0.04 6.85 6.79 2h3kA4 TYR 41 H -0.13 0.10 -0.38 -0.55 8.29 7.33 2h3kA4 TYR 41 HA -0.24 0.21 0.87 -0.75 4.56 4.65 2h3kA4 TYR 41 HB2 -0.14 -0.06 0.03 -0.04 3.06 2.85 2h3kA4 TYR 41 HB3 -0.09 -0.07 -0.05 -0.04 2.98 2.73 2h3kA4 TYR 41 HD2 -0.04 -0.05 -0.04 -0.04 7.15 6.98 2h3kA4 TYR 41 HE2 -0.09 0.02 -0.02 -0.04 6.85 6.71 2h3kA4 HIS 42 H 0.13 0.21 0.03 -0.55 8.41 8.24 2h3kA4 HIS 42 HA 0.13 0.18 0.73 -0.75 4.63 4.91 2h3kA4 HIS 42 HB2 0.11 -0.01 0.17 -0.04 3.26 3.50 2h3kA4 HIS 42 HB3 0.12 0.07 0.19 -0.04 3.20 3.54 2h3kA4 HIS 42 HD2 -0.19 0.00 -0.02 -0.04 6.97 6.72 2h3kA4 HIS 42 HE1 -0.09 0.01 -0.07 -0.04 7.75 7.55 2h3kA4 PHE 43 H 0.35 0.23 -0.39 -0.55 8.34 7.97 2h3kA4 PHE 43 HA 0.17 0.27 0.79 -0.75 4.62 5.10 2h3kA4 PHE 43 HB2 0.12 -0.08 -0.17 -0.04 3.15 2.99 2h3kA4 PHE 43 HB3 0.10 -0.01 0.05 -0.04 3.06 3.16 2h3kA4 PHE 43 HD2 0.08 0.07 -0.04 -0.04 7.28 7.35 2h3kA4 PHE 43 HE2 0.05 0.01 0.01 -0.04 7.38 7.41 2h3kA4 PHE 43 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2h3kA4 PHE 44 H 0.39 0.22 -0.14 -0.55 8.34 8.25 2h3kA4 PHE 44 HA 0.04 0.15 0.67 -0.75 4.62 4.72 2h3kA4 PHE 44 HB2 0.08 0.07 0.12 -0.04 3.15 3.38 2h3kA4 PHE 44 HB3 0.01 -0.03 0.22 -0.04 3.06 3.21 2h3kA4 PHE 44 HD2 -0.02 -0.04 -0.27 -0.04 7.28 6.92 2h3kA4 PHE 44 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.31 2h3kA4 PHE 44 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.32 2h3kA4 SER 45 H 0.02 0.32 -0.56 -0.55 8.46 7.69 2h3kA4 SER 45 HA 0.04 -0.06 0.36 -0.75 4.49 4.08 2h3kA4 SER 45 HB2 0.14 -0.01 -0.58 -0.04 3.95 3.47 2h3kA4 SER 45 HB3 0.46 0.04 0.27 -0.04 3.93 4.66 2h3kA4 ILE 46 H 0.20 0.57 0.30 -0.55 8.25 8.77 2h3kA4 ILE 46 HA 0.08 0.32 0.46 -0.75 4.18 4.28 2h3kA4 ILE 46 HB 0.06 0.00 0.02 -0.04 1.89 1.94 2h3kA4 ILE 46 HG12 -0.19 -0.02 -0.06 -0.04 1.49 1.19 2h3kA4 ILE 46 HG13 -0.05 -0.05 -0.08 -0.04 1.21 0.99 2h3kA4 ILE 46 HG23 -0.06 -0.03 -0.05 -0.04 0.93 0.74 2h3kA4 ILE 46 HD13 0.11 -0.01 0.05 -0.04 0.88 0.98 2h3kA4 LYS 47 H 0.16 0.07 0.26 -0.55 8.42 8.36 2h3kA4 LYS 47 HA 0.19 0.08 0.58 -0.75 4.32 4.41 2h3kA4 LYS 47 HB2 0.13 0.16 -0.27 -0.04 1.87 1.84 2h3kA4 LYS 47 HB3 0.13 -0.05 -0.00 -0.04 1.79 1.83 2h3kA4 LYS 47 HG2 0.06 -0.03 -0.21 -0.04 1.46 1.24 2h3kA4 LYS 47 HG3 0.07 -0.01 0.06 -0.04 1.46 1.54 2h3kA4 LYS 47 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.65 2h3kA4 LYS 47 HD3 0.10 0.03 -0.02 -0.04 1.68 1.75 2h3kA4 LYS 47 HE2 0.12 -0.00 -0.04 -0.04 2.99 3.03 2h3kA4 LYS 47 HE3 0.17 0.04 -0.08 -0.04 2.99 3.07 2h3kA4 ASP 48 H 0.16 0.00 0.26 -0.55 8.40 8.27 2h3kA4 ASP 48 HA 0.08 0.15 0.64 -0.75 4.63 4.75 2h3kA4 ASP 48 HB2 0.12 -0.12 0.22 -0.04 2.71 2.89 2h3kA4 ASP 48 HB3 0.10 0.15 0.12 -0.04 2.70 3.03 2h3kA4 PRO 49 HA 0.14 0.01 0.53 -0.51 4.44 4.61 2h3kA4 PRO 49 HB2 0.05 0.02 -0.16 -0.04 2.28 2.15 2h3kA4 PRO 49 HB3 -0.04 -0.03 -0.05 -0.04 2.02 1.86 2h3kA4 PRO 49 HG2 0.04 -0.00 0.09 -0.04 2.03 2.12 2h3kA4 PRO 49 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 2h3kA4 PRO 49 HD2 0.06 0.07 0.26 -0.04 3.68 4.03 2h3kA4 PRO 49 HD3 0.03 0.17 0.22 -0.04 3.65 4.03 2h3kA4 ALA 50 H 0.56 0.14 0.24 -0.55 8.40 8.79 2h3kA4 ALA 50 HA 0.26 0.19 0.47 -0.75 4.34 4.51 2h3kA4 ALA 50 HB3 0.54 -0.03 0.05 -0.04 1.41 1.94 2h3kA4 ASP 51 H 0.11 0.44 0.56 -0.55 8.40 8.96 2h3kA4 ASP 51 HA -0.01 -0.01 0.38 -0.75 4.63 4.24 2h3kA4 ASP 51 HB2 0.12 -0.03 0.17 -0.04 2.71 2.93 2h3kA4 ASP 51 HB3 0.11 -0.04 0.19 -0.04 2.70 2.91 2h3kA4 VAL 52 H -0.14 0.13 0.14 -0.55 8.24 7.82 2h3kA4 VAL 52 HA -0.20 0.27 0.72 -0.75 4.13 4.16 2h3kA4 VAL 52 HB -0.50 -0.09 -0.03 -0.04 2.12 1.46 2h3kA4 VAL 52 HG13 -1.00 -0.03 -0.33 -0.04 0.97 -0.44 2h3kA4 VAL 52 HG23 -0.25 0.03 -0.38 -0.04 0.95 0.31 2h3kA4 TYR 53 H -0.00 1.10 0.16 -0.55 8.29 9.00 2h3kA4 TYR 53 HA -0.18 0.20 0.69 -0.75 4.56 4.52 2h3kA4 TYR 53 HB2 -0.13 0.06 0.19 -0.04 3.06 3.14 2h3kA4 TYR 53 HB3 -0.08 0.03 0.05 -0.04 2.98 2.94 2h3kA4 TYR 53 HD2 -0.10 -0.07 -0.24 -0.04 7.15 6.70 2h3kA4 TYR 53 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 2h3kA4 TYR 54 H -0.31 0.21 -0.16 -0.55 8.29 7.48 2h3kA4 TYR 54 HA -0.00 -0.10 0.32 -0.75 4.56 4.02 2h3kA4 TYR 54 HB2 -0.04 0.04 0.07 -0.04 3.06 3.08 2h3kA4 TYR 54 HB3 -0.01 -0.10 0.00 -0.04 2.98 2.83 2h3kA4 TYR 54 HD2 -0.03 -0.05 -0.09 -0.04 7.15 6.94 2h3kA4 TYR 54 HE2 -0.05 -0.03 -0.24 -0.04 6.85 6.50 2h3kA4 THR 55 H 0.15 0.09 -0.05 -0.55 8.28 7.92 2h3kA4 THR 55 HA 0.06 0.23 0.73 -0.75 4.39 4.67 2h3kA4 THR 55 HB 0.05 -0.19 0.17 -0.04 4.32 4.30 2h3kA4 THR 55 HG23 0.07 0.13 -0.18 -0.04 1.22 1.20 2h3kA4 LYS 56 H 0.03 0.17 0.12 -0.55 8.42 8.19 2h3kA4 LYS 56 HA 0.02 0.13 0.44 -0.75 4.32 4.16 2h3kA4 LYS 56 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 2h3kA4 LYS 56 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 2h3kA4 LYS 56 HG2 0.02 -0.20 0.12 -0.04 1.46 1.37 2h3kA4 LYS 56 HG3 0.02 0.05 -0.21 -0.04 1.46 1.27 2h3kA4 LYS 56 HD2 0.01 0.01 -0.01 -0.04 1.69 1.67 2h3kA4 LYS 56 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2h3kA4 LYS 56 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 2h3kA4 LYS 56 HE3 0.02 -0.04 0.05 -0.04 2.99 2.97 2h3kA4 LYS 57 H 0.03 -0.01 -0.15 -0.55 8.42 7.73 2h3kA4 LYS 57 HA 0.03 0.12 0.53 -0.75 4.32 4.24 2h3kA4 LYS 57 HB2 0.03 -0.04 0.15 -0.04 1.87 1.97 2h3kA4 LYS 57 HB3 0.03 0.05 0.02 -0.04 1.79 1.84 2h3kA4 LYS 57 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 2h3kA4 LYS 57 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2h3kA4 LYS 57 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 2h3kA4 LYS 57 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 2h3kA4 LYS 57 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2h3kA4 LYS 57 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2h3kA4 LYS 58 H 0.05 0.18 0.02 -0.55 8.42 8.11 2h3kA4 LYS 58 HA 0.06 0.11 0.51 -0.75 4.32 4.25 2h3kA4 LYS 58 HB2 0.04 0.09 -0.42 -0.04 1.87 1.54 2h3kA4 LYS 58 HB3 0.04 0.04 -0.12 -0.04 1.79 1.71 2h3kA4 LYS 58 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 2h3kA4 LYS 58 HG3 0.06 -0.04 -0.04 -0.04 1.46 1.40 2h3kA4 LYS 58 HD2 0.05 0.30 0.22 -0.04 1.69 2.22 2h3kA4 LYS 58 HD3 0.05 -0.06 0.07 -0.04 1.68 1.71 2h3kA4 LYS 58 HE2 0.07 0.14 0.06 -0.04 2.99 3.21 2h3kA4 LYS 58 HE3 0.08 -0.00 0.14 -0.04 2.99 3.17 2h3kA4 ALA 59 H 0.11 0.10 0.05 -0.55 8.40 8.11 2h3kA4 ALA 59 HA 0.27 -0.02 0.25 -0.75 4.34 4.10 2h3kA4 ALA 59 HB3 0.25 0.05 -0.14 -0.04 1.41 1.53 2h3kA4 GLU 60 H -0.08 0.14 -0.23 -0.55 8.60 7.88 2h3kA4 GLU 60 HA -0.14 0.22 0.78 -0.75 4.29 4.40 2h3kA4 GLU 60 HB2 -0.00 0.26 0.18 -0.04 2.09 2.49 2h3kA4 GLU 60 HB3 -0.12 0.02 0.01 -0.04 1.99 1.86 2h3kA4 GLU 60 HG2 -0.06 -0.02 -0.20 -0.04 2.34 2.02 2h3kA4 GLU 60 HG3 -0.01 0.06 -0.35 -0.04 2.34 2.00 2h3kA4 VAL 61 H -0.46 0.47 0.13 -0.55 8.24 7.83 2h3kA4 VAL 61 HA -0.29 0.24 0.63 -0.75 4.13 3.96 2h3kA4 VAL 61 HB -1.81 -0.05 0.05 -0.04 2.12 0.27 2h3kA4 VAL 61 HG13 0.06 0.05 -0.08 -0.04 0.97 0.96 2h3kA4 VAL 61 HG23 -0.26 -0.02 -0.07 -0.04 0.95 0.57 2h3kA4 GLU 62 H -0.10 0.59 0.09 -0.55 8.60 8.64 2h3kA4 GLU 62 HA -0.10 0.31 0.91 -0.75 4.29 4.65 2h3kA4 GLU 62 HB2 -0.19 0.07 -0.32 -0.04 2.09 1.61 2h3kA4 GLU 62 HB3 0.02 -0.11 0.00 -0.04 1.99 1.86 2h3kA4 GLU 62 HG2 -0.05 0.11 0.05 -0.04 2.34 2.41 2h3kA4 GLU 62 HG3 -0.23 -0.02 -0.06 -0.04 2.34 1.98 2h3kA4 LEU 63 H 0.10 0.33 0.17 -0.55 8.37 8.42 2h3kA4 LEU 63 HA 0.12 0.20 0.88 -0.75 4.35 4.79 2h3kA4 LEU 63 HB2 0.17 -0.02 0.01 -0.04 1.64 1.76 2h3kA4 LEU 63 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.44 2h3kA4 LEU 63 HG 0.23 0.00 -0.26 -0.04 1.64 1.57 2h3kA4 LEU 63 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 2h3kA4 LEU 63 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.68 2h3kA4 ASP 64 H 0.12 0.17 0.12 -0.55 8.40 8.26 2h3kA4 ASP 64 HA 0.28 0.23 0.86 -0.75 4.63 5.25 2h3kA4 ASP 64 HB2 0.15 -0.21 0.24 -0.04 2.71 2.85 2h3kA4 ASP 64 HB3 0.28 0.10 0.06 -0.04 2.70 3.10 2h3kA4 ILE 65 H -0.09 0.83 0.36 -0.55 8.25 8.79 2h3kA4 ILE 65 HA 0.00 0.08 0.46 -0.75 4.18 3.97 2h3kA4 ILE 65 HB -0.26 0.09 0.10 -0.04 1.89 1.78 2h3kA4 ILE 65 HG12 -1.02 -0.01 -0.13 -0.04 1.49 0.29 2h3kA4 ILE 65 HG13 -0.26 -0.00 -0.20 -0.04 1.21 0.71 2h3kA4 ILE 65 HG23 -0.08 -0.05 -0.23 -0.04 0.93 0.53 2h3kA4 ILE 65 HD13 -0.33 0.04 -0.20 -0.04 0.88 0.36 2h3kA4 ASN 66 H 0.03 -0.01 0.07 -0.55 8.53 8.07 2h3kA4 ASN 66 HA -0.80 0.23 0.92 -0.75 4.76 4.35 2h3kA4 ASN 66 HB2 0.03 0.02 -0.01 -0.04 2.88 2.88 2h3kA4 ASN 66 HB3 -0.05 0.13 0.18 -0.04 2.79 3.01 2h3kA4 ASN 66 HD21 -0.18 -0.11 -0.11 -0.04 7.03 6.58 2h3kA4 ASN 66 HD22 -0.21 -0.01 -0.11 -0.04 7.74 7.37 2h3kA4 THR 67 H 0.05 -0.11 0.08 -0.55 8.28 7.75 2h3kA4 THR 67 HA -0.07 0.34 0.91 -0.75 4.39 4.82 2h3kA4 THR 67 HB -0.04 -0.09 0.19 -0.04 4.32 4.35 2h3kA4 THR 67 HG23 -0.11 0.04 -0.02 -0.04 1.22 1.09 2h3kA4 ALA 68 H -0.01 0.67 -0.28 -0.55 8.40 8.23 2h3kA4 ALA 68 HA 0.22 -0.02 0.28 -0.75 4.34 4.07 2h3kA4 ALA 68 HB3 0.08 0.04 -0.14 -0.04 1.41 1.35 2h3kA4 SER 69 H 0.06 0.14 -0.50 -0.55 8.46 7.61 2h3kA4 SER 69 HA 0.05 0.10 0.38 -0.75 4.49 4.26 2h3kA4 SER 69 HB2 0.01 -0.00 0.01 -0.04 3.95 3.92 2h3kA4 SER 69 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2h3kA4 THR 70 H 0.08 0.55 -0.50 -0.55 8.28 7.86 2h3kA4 THR 70 HA -0.07 0.23 0.81 -0.75 4.39 4.61 2h3kA4 THR 70 HB -0.19 -0.12 -0.04 -0.04 4.32 3.92 2h3kA4 THR 70 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.96 2h3kA4 TRP 71 H 0.22 0.40 -0.25 -0.55 7.97 7.79 2h3kA4 TRP 71 HA -0.06 0.01 0.66 -0.75 4.62 4.47 2h3kA4 TRP 71 HB2 -0.05 0.19 0.11 -0.04 3.23 3.44 2h3kA4 TRP 71 HB3 -0.04 -0.03 -0.11 -0.04 3.23 3.02 2h3kA4 TRP 71 HD1 -0.09 0.16 -0.34 -0.04 7.22 6.91 2h3kA4 TRP 71 HE1 -0.12 -0.13 -0.13 -0.04 10.20 9.77 2h3kA4 TRP 71 HE3 -0.11 0.11 -0.05 -0.04 7.59 7.50 2h3kA4 TRP 71 HZ2 -0.23 0.03 -0.04 -0.04 7.44 7.15 2h3kA4 TRP 71 HZ3 -0.45 0.01 -0.04 -0.04 7.13 6.61 2h3kA4 TRP 71 HH2 -0.51 -0.00 -0.08 -0.04 7.19 6.56 2h3kA4 LYS 72 H 0.03 0.16 0.13 -0.55 8.42 8.18 2h3kA4 LYS 72 HA 0.06 0.11 0.73 -0.75 4.32 4.46 2h3kA4 LYS 72 HB2 -0.03 0.09 0.14 -0.04 1.87 2.03 2h3kA4 LYS 72 HB3 -0.00 -0.07 0.34 -0.04 1.79 2.02 2h3kA4 LYS 72 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 2h3kA4 LYS 72 HG3 0.04 -0.01 -0.20 -0.04 1.46 1.25 2h3kA4 LYS 72 HD2 0.00 0.04 0.05 -0.04 1.69 1.74 2h3kA4 LYS 72 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2h3kA4 LYS 72 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 2h3kA4 LYS 72 HE3 0.03 -0.11 0.15 -0.04 2.99 3.02 2h3kA4 LYS 73 H 0.13 0.03 0.24 -0.55 8.42 8.27 2h3kA4 LYS 73 HA 0.15 0.24 0.99 -0.75 4.32 4.94 2h3kA4 LYS 73 HB2 0.10 0.09 0.09 -0.04 1.87 2.11 2h3kA4 LYS 73 HB3 0.08 -0.01 -0.09 -0.04 1.79 1.73 2h3kA4 LYS 73 HG2 0.09 -0.17 0.07 -0.04 1.46 1.41 2h3kA4 LYS 73 HG3 0.17 0.14 -0.29 -0.04 1.46 1.43 2h3kA4 LYS 73 HD2 0.07 0.04 -0.19 -0.04 1.69 1.57 2h3kA4 LYS 73 HD3 0.06 0.06 -0.08 -0.04 1.68 1.67 2h3kA4 LYS 73 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2h3kA4 LYS 73 HE3 0.02 -0.06 -0.12 -0.04 2.99 2.79 2h3kA4 PHE 74 H 0.19 0.28 0.16 -0.55 8.34 8.41 2h3kA4 PHE 74 HA 0.15 0.31 0.64 -0.75 4.62 4.97 2h3kA4 PHE 74 HB2 0.21 0.13 -0.21 -0.04 3.15 3.24 2h3kA4 PHE 74 HB3 -0.00 0.01 -0.09 -0.04 3.06 2.94 2h3kA4 PHE 74 HD2 -0.07 0.04 -0.02 -0.04 7.28 7.19 2h3kA4 PHE 74 HE2 -0.15 -0.03 -0.07 -0.04 7.38 7.08 2h3kA4 PHE 74 HZ -0.28 0.02 -0.08 -0.04 7.32 6.93 2h3kA4 GLU 75 H 0.19 0.19 0.14 -0.55 8.60 8.56 2h3kA4 GLU 75 HA -0.37 0.13 0.71 -0.75 4.29 4.00 2h3kA4 GLU 75 HB2 -0.02 -0.02 -0.36 -0.04 2.09 1.64 2h3kA4 GLU 75 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.03 2h3kA4 GLU 75 HG2 -0.04 -0.04 -0.12 -0.04 2.34 2.09 2h3kA4 GLU 75 HG3 -0.11 0.14 0.06 -0.04 2.34 2.39 2h3kA4 VAL 76 H -0.64 0.10 0.14 -0.55 8.24 7.30 2h3kA4 VAL 76 HA -0.06 0.18 0.67 -0.75 4.13 4.17 2h3kA4 VAL 76 HB -0.45 0.02 0.09 -0.04 2.12 1.74 2h3kA4 VAL 76 HG13 -0.26 0.01 -0.14 -0.04 0.97 0.54 2h3kA4 VAL 76 HG23 -0.35 -0.03 -0.01 -0.04 0.95 0.52 2h3kA4 TYR 77 H -0.03 0.69 0.45 -0.55 8.29 8.85 2h3kA4 TYR 77 HA -0.04 0.22 0.98 -0.75 4.56 4.96 2h3kA4 TYR 77 HB2 -0.01 -0.03 -0.22 -0.04 3.06 2.76 2h3kA4 TYR 77 HB3 -0.01 0.08 -0.16 -0.04 2.98 2.85 2h3kA4 TYR 77 HD2 0.03 -0.04 -0.19 -0.04 7.15 6.91 2h3kA4 TYR 77 HE2 0.09 0.04 -0.43 -0.04 6.85 6.50 2h3kA4 GLU 78 H -0.01 0.51 0.33 -0.55 8.60 8.88 2h3kA4 GLU 78 HA -0.57 0.13 0.95 -0.75 4.29 4.05 2h3kA4 GLU 78 HB2 -0.09 0.05 0.10 -0.04 2.09 2.12 2h3kA4 GLU 78 HB3 -0.15 0.03 0.03 -0.04 1.99 1.86 2h3kA4 GLU 78 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2h3kA4 GLU 78 HG3 -0.01 -0.02 0.26 -0.04 2.34 2.53 2h3kA4 ASN 79 H -0.16 0.19 0.11 -0.55 8.53 8.13 2h3kA4 ASN 79 HA 0.04 0.04 0.41 -0.75 4.76 4.49 2h3kA4 ASN 79 HB2 0.02 -0.04 -0.58 -0.04 2.88 2.24 2h3kA4 ASN 79 HB3 0.06 -0.01 0.26 -0.04 2.79 3.07 2h3kA4 ASN 79 HD21 0.04 0.01 -0.02 -0.04 7.03 7.03 2h3kA4 ASN 79 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.72 2h3kA4 ASN 80 H 0.16 0.57 0.37 -0.55 8.53 9.08 2h3kA4 ASN 80 HA 0.26 0.05 0.31 -0.75 4.76 4.63 2h3kA4 ASN 80 HB2 0.10 -0.04 -0.59 -0.04 2.88 2.31 2h3kA4 ASN 80 HB3 0.07 -0.02 0.11 -0.04 2.79 2.92 2h3kA4 ASN 80 HD21 0.03 -0.02 0.10 -0.04 7.03 7.10 2h3kA4 ASN 80 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2h3kA4 GLN 81 H 0.37 0.23 0.10 -0.55 8.47 8.62 2h3kA4 GLN 81 HA 0.07 0.11 0.69 -0.75 4.36 4.48 2h3kA4 GLN 81 HB2 0.08 -0.05 -0.32 -0.04 2.15 1.82 2h3kA4 GLN 81 HB3 0.08 -0.02 0.03 -0.04 2.02 2.07 2h3kA4 GLN 81 HG2 0.04 0.05 -0.05 -0.04 2.40 2.41 2h3kA4 GLN 81 HG3 0.04 0.04 0.16 -0.04 2.39 2.58 2h3kA4 GLN 81 HE21 0.04 0.12 0.03 -0.04 6.97 7.11 2h3kA4 GLN 81 HE22 0.03 -0.04 -0.01 -0.04 7.69 7.63 2h3kA4 LYS 82 H 0.04 0.15 0.11 -0.55 8.42 8.17 2h3kA4 LYS 82 HA 0.13 0.14 0.83 -0.75 4.32 4.67 2h3kA4 LYS 82 HB2 0.00 -0.09 0.15 -0.04 1.87 1.89 2h3kA4 LYS 82 HB3 -0.00 0.05 -0.05 -0.04 1.79 1.74 2h3kA4 LYS 82 HG2 0.09 0.25 -0.22 -0.04 1.46 1.53 2h3kA4 LYS 82 HG3 -0.02 -0.13 -0.11 -0.04 1.46 1.16 2h3kA4 LYS 82 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 2h3kA4 LYS 82 HD3 0.00 0.05 -0.02 -0.04 1.68 1.67 2h3kA4 LYS 82 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 2h3kA4 LYS 82 HE3 -0.11 -0.04 -0.08 -0.04 2.99 2.72 2h3kA4 LEU 83 H -0.01 0.47 0.31 -0.55 8.37 8.60 2h3kA4 LEU 83 HA 0.01 0.10 0.61 -0.75 4.35 4.31 2h3kA4 LEU 83 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.56 2h3kA4 LEU 83 HB3 0.03 0.05 0.01 -0.04 1.64 1.70 2h3kA4 LEU 83 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 2h3kA4 LEU 83 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 2h3kA4 LEU 83 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 2h3kA4 PRO 84 HA -0.07 0.04 0.53 -0.51 4.44 4.43 2h3kA4 PRO 84 HB2 -0.02 0.16 0.05 -0.04 2.28 2.43 2h3kA4 PRO 84 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 2h3kA4 PRO 84 HG2 0.00 0.00 0.17 -0.04 2.03 2.17 2h3kA4 PRO 84 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2h3kA4 PRO 84 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2h3kA4 PRO 84 HD3 -0.00 0.20 0.27 -0.04 3.65 4.08 2h3kA4 VAL 85 H -0.17 0.14 0.29 -0.55 8.24 7.95 2h3kA4 VAL 85 HA -0.03 0.07 0.51 -0.75 4.13 3.93 2h3kA4 VAL 85 HB -0.61 -0.08 0.08 -0.04 2.12 1.47 2h3kA4 VAL 85 HG13 -0.13 0.00 0.05 -0.04 0.97 0.85 2h3kA4 VAL 85 HG23 -0.09 -0.02 -0.08 -0.04 0.95 0.72 2h3kA4 ARG 86 H 0.04 0.43 0.36 -0.55 8.46 8.74 2h3kA4 ARG 86 HA -0.00 0.20 0.84 -0.75 4.34 4.62 2h3kA4 ARG 86 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.90 2h3kA4 ARG 86 HB3 0.00 0.08 0.01 -0.04 1.80 1.85 2h3kA4 ARG 86 HG2 0.01 0.12 0.13 -0.04 1.67 1.89 2h3kA4 ARG 86 HG3 0.01 -0.22 0.15 -0.04 1.67 1.57 2h3kA4 ARG 86 HD2 -0.05 -0.07 -0.19 -0.04 3.22 2.87 2h3kA4 ARG 86 HD3 -0.02 0.03 -0.21 -0.04 3.22 2.98 2h3kA4 LEU 87 H 0.00 0.20 0.13 -0.55 8.37 8.15 2h3kA4 LEU 87 HA 0.02 0.26 1.16 -0.75 4.35 5.03 2h3kA4 LEU 87 HB2 0.00 -0.04 0.05 -0.04 1.64 1.62 2h3kA4 LEU 87 HB3 0.03 0.01 -0.08 -0.04 1.64 1.55 2h3kA4 LEU 87 HG 0.00 0.20 0.00 -0.04 1.64 1.81 2h3kA4 LEU 87 HD13 -0.00 -0.06 -0.37 -0.04 0.93 0.46 2h3kA4 LEU 87 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.68 2h3kA4 VAL 88 H 0.01 0.27 0.04 -0.55 8.24 8.01 2h3kA4 VAL 88 HA -0.01 0.14 0.60 -0.75 4.13 4.11 2h3kA4 VAL 88 HB -0.08 0.00 -0.01 -0.04 2.12 1.99 2h3kA4 VAL 88 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.56 2h3kA4 VAL 88 HG23 -0.14 -0.02 -0.14 -0.04 0.95 0.62 2h3kA4 SER 89 H 0.11 0.19 0.14 -0.55 8.46 8.35 2h3kA4 SER 89 HA 0.12 0.22 0.55 -0.75 4.49 4.62 2h3kA4 SER 89 HB2 -0.05 -0.09 -0.24 -0.04 3.95 3.53 2h3kA4 SER 89 HB3 0.15 -0.04 -0.01 -0.04 3.93 3.99 2h3kA4 TYR 90 H 0.21 0.55 0.20 -0.55 8.29 8.70 2h3kA4 TYR 90 HA -0.11 0.06 0.90 -0.75 4.56 4.65 2h3kA4 TYR 90 HB2 -0.04 -0.03 -0.06 -0.04 3.06 2.88 2h3kA4 TYR 90 HB3 0.01 -0.06 -0.15 -0.04 2.98 2.74 2h3kA4 TYR 90 HD2 -0.05 -0.16 -0.07 -0.04 7.15 6.83 2h3kA4 TYR 90 HE2 -0.03 -0.19 -0.16 -0.04 6.85 6.42 2h3kA4 SER 91 H -0.51 0.71 0.28 -0.55 8.46 8.39 2h3kA4 SER 91 HA -0.17 0.04 0.54 -0.75 4.49 4.15 2h3kA4 SER 91 HB2 -0.19 0.17 0.23 -0.04 3.95 4.13 2h3kA4 SER 91 HB3 -0.19 -0.22 -0.03 -0.04 3.93 3.45 2h3kA4 PRO 92 HA 0.01 0.17 0.42 -0.51 4.44 4.53 2h3kA4 PRO 92 HB2 0.01 0.00 0.07 -0.04 2.28 2.33 2h3kA4 PRO 92 HB3 0.03 0.11 0.14 -0.04 2.02 2.25 2h3kA4 PRO 92 HG2 -0.03 -0.06 0.08 -0.04 2.03 1.98 2h3kA4 PRO 92 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 2h3kA4 PRO 92 HD2 -0.08 0.05 0.26 -0.04 3.68 3.87 2h3kA4 PRO 92 HD3 -0.07 0.22 0.25 -0.04 3.65 4.02 2h3kA4 VAL 93 H 0.09 0.16 0.14 -0.55 8.24 8.08 2h3kA4 VAL 93 HA 0.07 0.05 0.34 -0.75 4.13 3.82 2h3kA4 VAL 93 HB 0.04 -0.02 0.14 -0.04 2.12 2.24 2h3kA4 VAL 93 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 2h3kA4 VAL 93 HG23 0.07 0.01 0.07 -0.04 0.95 1.05 2h3kA4 PRO 94 HA 0.00 0.06 0.36 -0.51 4.44 4.36 2h3kA4 PRO 94 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 2h3kA4 PRO 94 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2h3kA4 PRO 94 HG2 -0.00 0.01 -0.03 -0.04 2.03 1.97 2h3kA4 PRO 94 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2h3kA4 PRO 94 HD2 0.01 -0.09 -0.37 -0.04 3.68 3.19 2h3kA4 PRO 94 HD3 0.02 0.12 0.05 -0.04 3.65 3.79 2h3kA4 GLU 95 H -0.03 0.33 -0.23 -0.55 8.60 8.12 2h3kA4 GLU 95 HA 0.08 0.11 0.63 -0.75 4.29 4.35 2h3kA4 GLU 95 HB2 -0.06 0.05 0.11 -0.04 2.09 2.15 2h3kA4 GLU 95 HB3 0.07 -0.08 0.05 -0.04 1.99 1.99 2h3kA4 GLU 95 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2h3kA4 GLU 95 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 2h3kA4 ASP 96 H -0.10 0.66 -0.22 -0.55 8.40 8.19 2h3kA4 ASP 96 HA -0.07 -0.04 0.11 -0.75 4.63 3.88 2h3kA4 ASP 96 HB2 -0.05 0.25 -0.14 -0.04 2.71 2.73 2h3kA4 ASP 96 HB3 -0.16 0.23 -0.08 -0.04 2.70 2.65 2h3kA4 HIS 97 H -0.15 -0.06 -0.71 -0.55 8.41 6.95 2h3kA4 HIS 97 HA -0.20 0.19 0.80 -0.75 4.63 4.66 2h3kA4 HIS 97 HB2 -0.17 -0.15 0.08 -0.04 3.26 2.98 2h3kA4 HIS 97 HB3 -0.33 -0.03 0.00 -0.04 3.20 2.81 2h3kA4 HIS 97 HD2 -0.04 -0.03 0.12 -0.04 6.97 6.97 2h3kA4 HIS 97 HE1 0.00 -0.06 -0.05 -0.04 7.75 7.60 2h3kA4 ALA 98 H -0.28 0.23 0.09 -0.55 8.40 7.90 2h3kA4 ALA 98 HA -0.29 0.19 0.96 -0.75 4.34 4.44 2h3kA4 ALA 98 HB3 -0.14 -0.01 -0.02 -0.04 1.41 1.21 2h3kA4 TYR 99 H -0.11 0.39 0.31 -0.55 8.29 8.33 2h3kA4 TYR 99 HA -0.07 0.24 1.07 -0.75 4.56 5.05 2h3kA4 TYR 99 HB2 -0.09 0.02 0.24 -0.04 3.06 3.19 2h3kA4 TYR 99 HB3 -0.17 0.03 0.04 -0.04 2.98 2.84 2h3kA4 TYR 99 HD2 -0.09 -0.02 -0.24 -0.04 7.15 6.76 2h3kA4 TYR 99 HE2 -0.08 -0.03 -0.13 -0.04 6.85 6.57 2h3kA4 ILE 100 H 0.06 0.36 0.31 -0.55 8.25 8.44 2h3kA4 ILE 100 HA 0.03 0.33 1.19 -0.75 4.18 4.97 2h3kA4 ILE 100 HB 0.12 0.04 0.07 -0.04 1.89 2.08 2h3kA4 ILE 100 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 2h3kA4 ILE 100 HG13 0.10 -0.08 0.16 -0.04 1.21 1.35 2h3kA4 ILE 100 HG23 -0.05 0.00 -0.38 -0.04 0.93 0.46 2h3kA4 ILE 100 HD13 0.42 -0.01 -0.21 -0.04 0.88 1.04 2h3kA4 ARG 101 H 0.07 0.54 0.31 -0.55 8.46 8.83 2h3kA4 ARG 101 HA -0.17 0.27 0.75 -0.75 4.34 4.43 2h3kA4 ARG 101 HB2 -0.08 -0.12 -0.23 -0.04 1.90 1.43 2h3kA4 ARG 101 HB3 -0.14 -0.02 -0.13 -0.04 1.80 1.47 2h3kA4 ARG 101 HG2 -0.19 0.15 0.40 -0.04 1.67 1.99 2h3kA4 ARG 101 HG3 -0.21 -0.15 -0.23 -0.04 1.67 1.04 2h3kA4 ARG 101 HD2 -0.25 0.02 -0.30 -0.04 3.22 2.66 2h3kA4 ARG 101 HD3 -0.45 -0.07 -0.22 -0.04 3.22 2.44 2h3kA4 PHE 102 H -0.88 0.35 0.15 -0.55 8.34 7.41 2h3kA4 PHE 102 HA -0.03 0.23 0.82 -0.75 4.62 4.90 2h3kA4 PHE 102 HB2 -0.02 0.10 -0.06 -0.04 3.15 3.13 2h3kA4 PHE 102 HB3 -0.07 0.00 -0.18 -0.04 3.06 2.77 2h3kA4 PHE 102 HD2 0.04 0.06 -0.33 -0.04 7.28 7.01 2h3kA4 PHE 102 HE2 0.27 -0.01 -0.19 -0.04 7.38 7.42 2h3kA4 PHE 102 HZ 0.34 0.00 -0.16 -0.04 7.32 7.47 2h3kA4 PRO 103 HA 0.00 0.38 0.56 -0.51 4.44 4.88 2h3kA4 PRO 103 HB2 0.06 -0.06 -0.05 -0.04 2.28 2.19 2h3kA4 PRO 103 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 2h3kA4 PRO 103 HG2 0.08 -0.01 0.09 -0.04 2.03 2.15 2h3kA4 PRO 103 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2h3kA4 PRO 103 HD2 0.14 0.11 0.21 -0.04 3.68 4.10 2h3kA4 PRO 103 HD3 0.06 0.19 0.18 -0.04 3.65 4.04 2h3kA4 VAL 104 H 0.04 0.38 0.08 -0.55 8.24 8.19 2h3kA4 VAL 104 HA 0.11 0.14 0.81 -0.75 4.13 4.43 2h3kA4 VAL 104 HB 0.06 0.05 0.11 -0.04 2.12 2.29 2h3kA4 VAL 104 HG13 0.35 0.08 -0.20 -0.04 0.97 1.16 2h3kA4 VAL 104 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.81 2h3kA4 SER 105 H 0.05 0.17 0.04 -0.55 8.46 8.17 2h3kA4 SER 105 HA 0.02 0.12 0.78 -0.75 4.49 4.66 2h3kA4 SER 105 HB2 0.06 -0.03 0.19 -0.04 3.95 4.12 2h3kA4 SER 105 HB3 0.05 0.03 0.08 -0.04 3.93 4.04 2h3kA4 ASP 106 H 0.09 0.16 0.19 -0.55 8.40 8.30 2h3kA4 ASP 106 HA 0.20 0.05 0.33 -0.75 4.63 4.45 2h3kA4 ASP 106 HB2 0.05 -0.07 -0.28 -0.04 2.71 2.37 2h3kA4 ASP 106 HB3 0.01 0.13 0.04 -0.04 2.70 2.84 2h3kA4 GLY 107 H -0.52 0.05 -0.54 -0.55 8.43 6.87 2h3kA4 GLY 107 HA2 -1.16 0.15 -0.21 -0.51 4.01 2.28 2h3kA4 GLY 107 HA3 -1.34 0.03 0.22 -0.51 4.01 2.41 2h3kA4 THR 108 H -0.15 0.45 -0.45 -0.55 8.28 7.59 2h3kA4 THR 108 HA 0.02 -0.04 0.29 -0.75 4.39 3.91 2h3kA4 THR 108 HB 0.09 -0.04 0.09 -0.04 4.32 4.41 2h3kA4 THR 108 HG23 0.15 -0.00 -0.15 -0.04 1.22 1.18 2h3kA4 GLN 109 H 0.06 0.09 0.27 -0.55 8.47 8.35 2h3kA4 GLN 109 HA 0.34 0.21 0.81 -0.75 4.36 4.98 2h3kA4 GLN 109 HB2 0.07 0.09 -0.03 -0.04 2.15 2.24 2h3kA4 GLN 109 HB3 0.08 -0.04 0.02 -0.04 2.02 2.04 2h3kA4 GLN 109 HG2 0.15 0.02 -0.11 -0.04 2.40 2.42 2h3kA4 GLN 109 HG3 0.16 0.04 -0.60 -0.04 2.39 1.94 2h3kA4 GLN 109 HE21 0.07 -0.04 -0.11 -0.04 6.97 6.85 2h3kA4 GLN 109 HE22 0.06 -0.02 -0.07 -0.04 7.69 7.62 2h3kA4 GLU 110 H 0.07 0.05 0.06 -0.55 8.60 8.24 2h3kA4 GLU 110 HA -0.06 0.21 0.99 -0.75 4.29 4.68 2h3kA4 GLU 110 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.04 2h3kA4 GLU 110 HB3 -0.01 0.05 0.01 -0.04 1.99 1.99 2h3kA4 GLU 110 HG2 0.05 0.15 -0.68 -0.04 2.34 1.82 2h3kA4 GLU 110 HG3 0.04 -0.10 -0.02 -0.04 2.34 2.21 2h3kA4 LEU 111 H -0.19 0.61 0.25 -0.55 8.37 8.49 2h3kA4 LEU 111 HA -0.21 0.12 0.88 -0.75 4.35 4.38 2h3kA4 LEU 111 HB2 -0.21 -0.01 -0.10 -0.04 1.64 1.28 2h3kA4 LEU 111 HB3 -0.11 0.01 -0.13 -0.04 1.64 1.37 2h3kA4 LEU 111 HG -0.37 0.17 0.09 -0.04 1.64 1.49 2h3kA4 LEU 111 HD13 -0.29 -0.00 -0.14 -0.04 0.93 0.46 2h3kA4 LEU 111 HD23 0.04 0.06 -0.56 -0.04 0.89 0.39 2h3kA4 LYS 112 H -0.36 0.88 0.42 -0.55 8.42 8.81 2h3kA4 LYS 112 HA -0.20 0.16 0.86 -0.75 4.32 4.39 2h3kA4 LYS 112 HB2 -0.45 0.18 0.22 -0.04 1.87 1.78 2h3kA4 LYS 112 HB3 0.30 0.03 -0.02 -0.04 1.79 2.06 2h3kA4 LYS 112 HG2 0.52 0.01 -0.06 -0.04 1.46 1.89 2h3kA4 LYS 112 HG3 -0.30 -0.02 -0.14 -0.04 1.46 0.97 2h3kA4 LYS 112 HD2 -0.26 0.01 -0.05 -0.04 1.69 1.34 2h3kA4 LYS 112 HD3 0.30 0.01 -0.08 -0.04 1.68 1.87 2h3kA4 LYS 112 HE2 -0.11 -0.02 -0.12 -0.04 2.99 2.70 2h3kA4 LYS 112 HE3 -0.12 -0.04 -0.46 -0.04 2.99 2.33 2h3kA4 ILE 113 H -0.12 0.45 0.34 -0.55 8.25 8.37 2h3kA4 ILE 113 HA 0.10 0.08 0.80 -0.75 4.18 4.41 2h3kA4 ILE 113 HB -0.07 0.11 0.21 -0.04 1.89 2.09 2h3kA4 ILE 113 HG12 0.22 -0.03 -0.04 -0.04 1.49 1.60 2h3kA4 ILE 113 HG13 0.02 0.02 -0.14 -0.04 1.21 1.06 2h3kA4 ILE 113 HG23 0.10 -0.03 -0.22 -0.04 0.93 0.74 2h3kA4 ILE 113 HD13 -0.15 0.01 -0.06 -0.04 0.88 0.65 2h3kA4 VAL 114 H 0.30 0.04 -0.02 -0.55 8.24 8.01 2h3kA4 VAL 114 HA 0.18 0.42 0.86 -0.75 4.13 4.84 2h3kA4 VAL 114 HB 0.14 -0.09 0.11 -0.04 2.12 2.24 2h3kA4 VAL 114 HG13 0.10 0.03 -0.04 -0.04 0.97 1.02 2h3kA4 VAL 114 HG23 0.14 0.11 -0.38 -0.04 0.95 0.78 2h3kA4 SER 115 H 0.23 0.44 0.12 -0.55 8.46 8.70 2h3kA4 SER 115 HA 0.19 0.06 0.32 -0.75 4.49 4.30 2h3kA4 SER 115 HB2 0.28 -0.09 0.11 -0.04 3.95 4.20 2h3kA4 SER 115 HB3 0.52 0.23 0.14 -0.04 3.93 4.79 2h3kA4 SER 116 H -0.03 0.13 0.14 -0.55 8.46 8.15 2h3kA4 SER 116 HA -0.51 0.21 0.96 -0.75 4.49 4.39 2h3kA4 SER 116 HB2 -0.15 0.01 -0.06 -0.04 3.95 3.72 2h3kA4 SER 116 HB3 -0.09 -0.07 0.04 -0.04 3.93 3.76 2h3kA4 THR 117 H -0.72 0.21 0.26 -0.55 8.28 7.48 2h3kA4 THR 117 HA -0.36 0.30 1.04 -0.75 4.39 4.62 2h3kA4 THR 117 HB -0.70 0.19 0.02 -0.04 4.32 3.78 2h3kA4 THR 117 HG23 -1.37 -0.05 -0.04 -0.04 1.22 -0.27 2h3kA4 GLN 118 H -0.22 0.41 0.25 -0.55 8.47 8.36 2h3kA4 GLN 118 HA -0.20 0.05 0.97 -0.75 4.36 4.43 2h3kA4 GLN 118 HB2 -0.16 0.01 -0.12 -0.04 2.15 1.85 2h3kA4 GLN 118 HB3 -0.13 0.10 0.13 -0.04 2.02 2.08 2h3kA4 GLN 118 HG2 -0.09 -0.08 -0.25 -0.04 2.40 1.94 2h3kA4 GLN 118 HG3 -0.11 -0.05 -0.04 -0.04 2.39 2.15 2h3kA4 GLN 118 HE21 -0.07 -0.06 -0.10 -0.04 6.97 6.69 2h3kA4 GLN 118 HE22 -0.06 0.06 -0.04 -0.04 7.69 7.61 2h3kA4 ILE 119 H -0.14 0.14 0.11 -0.55 8.25 7.82 2h3kA4 ILE 119 HA -0.09 0.27 0.76 -0.75 4.18 4.37 2h3kA4 ILE 119 HB -0.08 -0.05 0.04 -0.04 1.89 1.76 2h3kA4 ILE 119 HG12 -0.11 0.06 -0.03 -0.04 1.49 1.36 2h3kA4 ILE 119 HG13 -0.14 0.05 -0.28 -0.04 1.21 0.80 2h3kA4 ILE 119 HG23 -0.05 0.03 0.06 -0.04 0.93 0.94 2h3kA4 ILE 119 HD13 -0.19 -0.02 -0.06 -0.04 0.88 0.56 2h3kA4 ASP 120 H -0.08 0.01 -0.33 -0.55 8.40 7.45 2h3kA4 ASP 120 HA -0.05 -0.02 0.20 -0.75 4.63 4.01 2h3kA4 ASP 120 HB2 -0.04 0.01 -0.62 -0.04 2.71 2.02 2h3kA4 ASP 120 HB3 -0.03 0.06 0.22 -0.04 2.70 2.91 2h3kA4 ASP 121 H -0.06 -0.15 -0.14 -0.55 8.40 7.51 2h3kA4 ASP 121 HA -0.02 0.29 0.86 -0.75 4.63 5.00 2h3kA4 ASP 121 HB2 -0.04 -0.15 -0.02 -0.04 2.71 2.45 2h3kA4 ASP 121 HB3 -0.02 0.01 -0.05 -0.04 2.70 2.59 2h3kA4 GLY 122 H -0.05 -0.13 0.01 -0.55 8.43 7.71 2h3kA4 GLY 122 HA2 -0.03 0.14 0.45 -0.51 4.01 4.07 2h3kA4 GLY 122 HA3 -0.03 0.05 0.32 -0.51 4.01 3.84 2h3kA4 GLU 123 H -0.06 0.17 0.18 -0.55 8.60 8.34 2h3kA4 GLU 123 HA -0.05 0.21 0.83 -0.75 4.29 4.52 2h3kA4 GLU 123 HB2 -0.04 -0.05 -0.08 -0.04 2.09 1.87 2h3kA4 GLU 123 HB3 -0.06 0.08 -0.08 -0.04 1.99 1.89 2h3kA4 GLU 123 HG2 -0.04 -0.01 0.14 -0.04 2.34 2.39 2h3kA4 GLU 123 HG3 -0.03 0.06 -0.13 -0.04 2.34 2.20 2h3kA4 GLU 124 H -0.08 0.18 0.14 -0.55 8.60 8.29 2h3kA4 GLU 124 HA -0.15 0.01 0.62 -0.75 4.29 4.01 2h3kA4 GLU 124 HB2 -0.10 0.01 0.05 -0.04 2.09 2.00 2h3kA4 GLU 124 HB3 -0.10 0.00 0.15 -0.04 1.99 2.01 2h3kA4 GLU 124 HG2 -0.16 -0.05 -0.42 -0.04 2.34 1.67 2h3kA4 GLU 124 HG3 -0.19 0.09 -0.30 -0.04 2.34 1.90 2h3kA4 THR 125 H -0.28 0.37 0.32 -0.55 8.28 8.14 2h3kA4 THR 125 HA -0.26 0.07 0.60 -0.75 4.39 4.04 2h3kA4 THR 125 HB -0.63 0.03 0.33 -0.04 4.32 4.00 2h3kA4 THR 125 HG23 -0.48 -0.00 -0.07 -0.04 1.22 0.63 2h3kA4 ASN 126 H -0.23 0.24 0.17 -0.55 8.53 8.17 2h3kA4 ASN 126 HA -0.31 0.12 0.91 -0.75 4.76 4.73 2h3kA4 ASN 126 HB2 -0.13 0.04 -0.01 -0.04 2.88 2.73 2h3kA4 ASN 126 HB3 -0.09 -0.02 0.25 -0.04 2.79 2.89 2h3kA4 ASN 126 HD21 -0.08 -0.01 -0.07 -0.04 7.03 6.83 2h3kA4 ASN 126 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2h3kA4 TYR 127 H -0.43 0.52 0.28 -0.55 8.29 8.11 2h3kA4 TYR 127 HA -0.01 0.02 0.39 -0.75 4.56 4.21 2h3kA4 TYR 127 HB2 -0.02 -0.03 0.19 -0.04 3.06 3.15 2h3kA4 TYR 127 HB3 0.00 -0.01 0.02 -0.04 2.98 2.95 2h3kA4 TYR 127 HD2 -0.14 -0.03 -0.19 -0.04 7.15 6.75 2h3kA4 TYR 127 HE2 -0.51 -0.00 -0.07 -0.04 6.85 6.23 2h3kA4 ASP 128 H 0.08 0.68 0.02 -0.55 8.40 8.63 2h3kA4 ASP 128 HA 0.09 0.01 0.31 -0.75 4.63 4.28 2h3kA4 ASP 128 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 2h3kA4 ASP 128 HB3 0.12 -0.04 0.10 -0.04 2.70 2.84 2h3kA4 TYR 129 H 0.21 0.03 -0.33 -0.55 8.29 7.64 2h3kA4 TYR 129 HA 0.10 0.23 0.69 -0.75 4.56 4.83 2h3kA4 TYR 129 HB2 0.07 0.12 -0.13 -0.04 3.06 3.08 2h3kA4 TYR 129 HB3 0.06 -0.10 0.03 -0.04 2.98 2.93 2h3kA4 TYR 129 HD2 0.09 -0.03 -0.02 -0.04 7.15 7.15 2h3kA4 TYR 129 HE2 0.07 0.05 -0.08 -0.04 6.85 6.85 2h3kA4 THR 130 H -0.14 0.49 0.13 -0.55 8.28 8.20 2h3kA4 THR 130 HA -0.20 0.16 0.89 -0.75 4.39 4.48 2h3kA4 THR 130 HB -0.11 -0.02 0.20 -0.04 4.32 4.35 2h3kA4 THR 130 HG23 -0.16 -0.00 -0.14 -0.04 1.22 0.87 2h3kA4 LYS 131 H -0.44 0.43 0.18 -0.55 8.42 8.03 2h3kA4 LYS 131 HA -0.29 0.06 0.53 -0.75 4.32 3.87 2h3kA4 LYS 131 HB2 -0.17 -0.04 0.10 -0.04 1.87 1.72 2h3kA4 LYS 131 HB3 -0.08 0.27 0.37 -0.04 1.79 2.30 2h3kA4 LYS 131 HG2 -0.04 -0.03 -0.14 -0.04 1.46 1.20 2h3kA4 LYS 131 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.29 2h3kA4 LYS 131 HD2 0.12 -0.01 -0.01 -0.04 1.69 1.75 2h3kA4 LYS 131 HD3 0.07 -0.00 0.05 -0.04 1.68 1.75 2h3kA4 LYS 131 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2h3kA4 LYS 131 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 2h3kA4 LEU 132 H -0.19 0.56 0.46 -0.55 8.37 8.66 2h3kA4 LEU 132 HA -0.08 0.24 0.78 -0.75 4.35 4.53 2h3kA4 LEU 132 HB2 -0.16 -0.06 -0.02 -0.04 1.64 1.35 2h3kA4 LEU 132 HB3 -0.25 0.05 0.20 -0.04 1.64 1.60 2h3kA4 LEU 132 HG -0.12 0.03 -0.34 -0.04 1.64 1.18 2h3kA4 LEU 132 HD13 -0.22 -0.01 -0.17 -0.04 0.93 0.49 2h3kA4 LEU 132 HD23 -0.63 -0.02 -0.11 -0.04 0.89 0.09 2h3kA4 VAL 133 H -0.03 0.55 0.28 -0.55 8.24 8.49 2h3kA4 VAL 133 HA -0.05 0.08 0.96 -0.75 4.13 4.35 2h3kA4 VAL 133 HB 0.02 -0.03 0.27 -0.04 2.12 2.33 2h3kA4 VAL 133 HG13 0.05 0.05 -0.03 -0.04 0.97 1.00 2h3kA4 VAL 133 HG23 -0.00 -0.03 -0.06 -0.04 0.95 0.82 2h3kA4 PHE 134 H -0.04 0.40 0.28 -0.55 8.34 8.43 2h3kA4 PHE 134 HA 0.15 -0.03 0.47 -0.75 4.62 4.46 2h3kA4 PHE 134 HB2 0.06 0.09 0.26 -0.04 3.15 3.52 2h3kA4 PHE 134 HB3 0.07 0.00 0.17 -0.04 3.06 3.26 2h3kA4 PHE 134 HD2 0.14 0.08 -0.03 -0.04 7.28 7.43 2h3kA4 PHE 134 HE2 0.25 -0.04 -0.10 -0.04 7.38 7.45 2h3kA4 PHE 134 HZ 0.56 -0.05 -0.10 -0.04 7.32 7.69 2h3kA4 ALA 135 H 0.29 0.46 0.38 -0.55 8.40 8.97 2h3kA4 ALA 135 HA 0.09 0.08 0.50 -0.75 4.34 4.26 2h3kA4 ALA 135 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 2h3kA4 LYS 136 H 0.13 0.10 -0.04 -0.55 8.42 8.05 2h3kA4 LYS 136 HA 0.07 0.16 0.62 -0.75 4.32 4.41 2h3kA4 LYS 136 HB2 0.04 -0.15 -0.16 -0.04 1.87 1.55 2h3kA4 LYS 136 HB3 0.04 0.10 -0.07 -0.04 1.79 1.83 2h3kA4 LYS 136 HG2 0.05 0.03 0.15 -0.04 1.46 1.65 2h3kA4 LYS 136 HG3 0.04 0.04 -0.11 -0.04 1.46 1.39 2h3kA4 LYS 136 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 2h3kA4 LYS 136 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2h3kA4 LYS 136 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2h3kA4 LYS 136 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2h3kA4 PRO 137 HA -0.01 0.20 0.29 -0.51 4.44 4.40 2h3kA4 PRO 137 HB2 -0.05 -0.06 -0.07 -0.04 2.28 2.07 2h3kA4 PRO 137 HB3 0.04 0.07 0.09 -0.04 2.02 2.19 2h3kA4 PRO 137 HG2 0.16 -0.01 0.09 -0.04 2.03 2.22 2h3kA4 PRO 137 HG3 0.13 0.03 0.07 -0.04 2.03 2.22 2h3kA4 PRO 137 HD2 0.07 0.08 0.20 -0.04 3.68 3.98 2h3kA4 PRO 137 HD3 0.07 0.15 0.15 -0.04 3.65 3.99 2h3kA4 ILE 138 H -0.16 0.32 -0.30 -0.55 8.25 7.57 2h3kA4 ILE 138 HA 0.02 0.11 0.59 -0.75 4.18 4.14 2h3kA4 ILE 138 HB -0.11 0.01 0.12 -0.04 1.89 1.87 2h3kA4 ILE 138 HG12 -0.28 0.22 0.04 -0.04 1.49 1.43 2h3kA4 ILE 138 HG13 -0.71 -0.04 -0.02 -0.04 1.21 0.39 2h3kA4 ILE 138 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2h3kA4 ILE 138 HD13 -0.34 -0.01 -0.28 -0.04 0.88 0.21 2h3kA4 TYR 139 H 0.08 0.30 0.09 -0.55 8.29 8.20 2h3kA4 TYR 139 HA -0.02 0.03 0.92 -0.75 4.56 4.73 2h3kA4 TYR 139 HB2 -0.08 0.05 0.04 -0.04 3.06 3.03 2h3kA4 TYR 139 HB3 -0.11 0.12 -0.03 -0.04 2.98 2.92 2h3kA4 TYR 139 HD2 -0.02 0.02 -0.04 -0.04 7.15 7.07 2h3kA4 TYR 139 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 2h3kA4 ASN 140 H 0.09 0.05 0.15 -0.55 8.53 8.28 2h3kA4 ASN 140 HA -0.29 0.01 0.35 -0.75 4.76 4.07 2h3kA4 ASN 140 HB2 0.08 -0.17 0.02 -0.04 2.88 2.78 2h3kA4 ASN 140 HB3 0.04 -0.01 0.11 -0.04 2.79 2.89 2h3kA4 ASN 140 HD21 0.01 -0.06 -0.15 -0.04 7.03 6.80 2h3kA4 ASN 140 HD22 0.00 0.06 -0.24 -0.04 7.74 7.52 2h3kA4 ASP 141 H -0.17 0.12 -0.01 -0.55 8.40 7.79 2h3kA4 ASP 141 HA -0.14 0.22 0.83 -0.75 4.63 4.78 2h3kA4 ASP 141 HB2 -0.26 -0.00 0.06 -0.04 2.71 2.46 2h3kA4 ASP 141 HB3 -0.07 -0.04 0.17 -0.04 2.70 2.72 2h3kA4 PRO 142 HA -0.01 0.14 0.40 -0.51 4.44 4.46 2h3kA4 PRO 142 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2h3kA4 PRO 142 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 2h3kA4 PRO 142 HG2 -0.04 0.03 -0.03 -0.04 2.03 1.95 2h3kA4 PRO 142 HG3 -0.03 0.04 -0.01 -0.04 2.03 1.98 2h3kA4 PRO 142 HD2 -0.07 0.10 0.14 -0.04 3.68 3.81 2h3kA4 PRO 142 HD3 -0.06 0.18 -0.37 -0.04 3.65 3.37 2h3kA4 SER 143 H -0.05 0.06 -0.41 -0.55 8.46 7.51 2h3kA4 SER 143 HA -0.02 0.24 0.73 -0.75 4.49 4.69 2h3kA4 SER 143 HB2 -0.03 -0.07 -0.15 -0.04 3.95 3.66 2h3kA4 SER 143 HB3 -0.03 -0.02 0.12 -0.04 3.93 3.96 2h3kA4 LEU 144 H -0.03 0.23 -0.34 -0.55 8.37 7.68 2h3kA4 LEU 144 HA -0.03 0.06 0.14 -0.75 4.35 3.76 2h3kA4 LEU 144 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 2h3kA4 LEU 144 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 2h3kA4 LEU 144 HG -0.01 0.01 0.02 -0.04 1.64 1.61 2h3kA4 LEU 144 HD13 -0.02 -0.00 0.03 -0.04 0.93 0.89 2h3kA4 LEU 144 HD23 0.00 0.00 0.02 -0.04 0.89 0.88