============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 4 1.000 56.948 -10.242 -94.056 -99.200 -91.000 TRP 19 1.040 63.400 -10.059 -95.183 -99.200 -91.000 TRP6 19 1.020 61.702 -10.219 -93.564 -99.200 -91.000 TYR 20 0.840 59.785 -7.733-102.365 -99.200 -91.000 PHE 23 1.000 60.788 -4.805 -91.521 -99.200 -91.000 HIS 36 0.900 56.492 -21.821 -86.972 -99.200 -91.000 HIS 46 0.900 40.902 -20.648 -87.924 -99.200 -91.000 PHE 49 1.000 42.114 -14.421 -98.003 -99.200 -91.000 PHE 52 1.000 53.012 -10.556 -89.470 -99.200 -91.000 PHE 55 1.000 53.007 -4.014 -92.980 -99.200 -91.000 TYR 59 0.840 48.010 -19.107 -94.242 -99.200 -91.000 TYR 62 0.840 51.218 -24.195-102.928 -99.200 -91.000 TYR 66 0.840 52.362 -23.593 -93.067 -99.200 -91.000 PHE 67 1.000 55.925 -21.687-101.702 -99.200 -91.000 TYR 80 0.840 49.703 -9.073-104.023 -99.200 -91.000 HIS 85 0.900 48.601 -22.893-107.692 -99.200 -91.000 PHE 87 1.000 57.793 -17.973-106.057 -99.200 -91.000 TYR 94 0.840 65.290 -22.612-112.613 -99.200 -91.000 PHE 95 1.000 64.369 -25.097-108.496 -99.200 -91.000 HIS 96 0.900 60.029 -32.713-114.636 -99.200 -91.000 PHE 105 1.000 71.243 -30.146-100.597 -99.200 -91.000 PHE 107 1.000 71.666 -20.162-100.988 -99.200 -91.000 TYR 108 0.840 73.034 -21.034-106.754 -99.200 -91.000 TYR 111 0.840 67.310 -14.854-102.031 -99.200 -91.000 PHE 118 1.000 55.649 -12.226-106.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jkrS1 MET 1 HA -0.05 0.06 0.21 -0.75 4.52 3.98 2jkrS1 MET 1 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 2jkrS1 MET 1 HB3 -0.04 -0.12 0.01 -0.04 2.03 1.85 2jkrS1 MET 1 HG2 -0.12 -0.12 -0.54 -0.04 2.63 1.80 2jkrS1 MET 1 HG3 -0.10 0.11 -0.09 -0.04 2.56 2.44 2jkrS1 MET 1 HE3 0.01 0.04 -0.05 -0.04 2.10 2.06 2jkrS1 ILE 2 H -0.20 0.80 0.31 -0.55 8.25 8.61 2jkrS1 ILE 2 HA -0.37 0.15 0.99 -0.75 4.18 4.20 2jkrS1 ILE 2 HB -0.47 -0.14 0.08 -0.04 1.89 1.33 2jkrS1 ILE 2 HG12 -0.72 -0.04 -0.07 -0.04 1.49 0.61 2jkrS1 ILE 2 HG13 -0.32 0.06 0.01 -0.04 1.21 0.92 2jkrS1 ILE 2 HG23 -0.29 -0.02 -0.23 -0.04 0.93 0.34 2jkrS1 ILE 2 HD13 -0.22 -0.05 -0.31 -0.04 0.88 0.26 2jkrS1 ARG 3 H -0.38 0.52 0.18 -0.55 8.46 8.23 2jkrS1 ARG 3 HA -0.06 0.12 0.52 -0.75 4.34 4.17 2jkrS1 ARG 3 HB2 -0.64 -0.03 -0.02 -0.04 1.90 1.17 2jkrS1 ARG 3 HB3 -0.14 -0.07 -0.10 -0.04 1.80 1.46 2jkrS1 ARG 3 HG2 -1.02 0.03 -0.23 -0.04 1.67 0.42 2jkrS1 ARG 3 HG3 -2.05 -0.05 -0.12 -0.04 1.67 -0.59 2jkrS1 ARG 3 HD2 -0.24 -0.01 -0.16 -0.04 3.22 2.77 2jkrS1 ARG 3 HD3 -0.28 -0.02 -0.61 -0.04 3.22 2.27 2jkrS1 PHE 4 H -0.54 0.30 0.22 -0.55 8.34 7.77 2jkrS1 PHE 4 HA -0.04 0.14 0.33 -0.75 4.62 4.30 2jkrS1 PHE 4 HB2 -0.88 0.11 0.09 -0.04 3.15 2.43 2jkrS1 PHE 4 HB3 0.11 -0.00 0.14 -0.04 3.06 3.27 2jkrS1 PHE 4 HD2 0.03 0.03 -0.38 -0.04 7.28 6.92 2jkrS1 PHE 4 HE2 0.07 0.01 -0.15 -0.04 7.38 7.27 2jkrS1 PHE 4 HZ -0.14 0.03 -0.13 -0.04 7.32 7.04 2jkrS1 ILE 5 H -0.24 0.67 0.27 -0.55 8.25 8.40 2jkrS1 ILE 5 HA -0.16 0.29 1.08 -0.75 4.18 4.63 2jkrS1 ILE 5 HB -0.23 -0.11 0.13 -0.04 1.89 1.65 2jkrS1 ILE 5 HG12 -0.34 0.07 0.00 -0.04 1.49 1.18 2jkrS1 ILE 5 HG13 -0.06 -0.08 -0.34 -0.04 1.21 0.69 2jkrS1 ILE 5 HG23 -0.26 0.02 -0.17 -0.04 0.93 0.48 2jkrS1 ILE 5 HD13 -0.74 -0.00 -0.13 -0.04 0.88 -0.03 2jkrS1 LEU 6 H -0.10 0.61 0.31 -0.55 8.37 8.65 2jkrS1 LEU 6 HA -0.29 0.24 1.07 -0.75 4.35 4.62 2jkrS1 LEU 6 HB2 -0.08 -0.02 0.06 -0.04 1.64 1.55 2jkrS1 LEU 6 HB3 -0.12 -0.02 -0.06 -0.04 1.64 1.40 2jkrS1 LEU 6 HG -0.22 -0.00 0.05 -0.04 1.64 1.43 2jkrS1 LEU 6 HD13 -0.67 0.03 -0.13 -0.04 0.93 0.12 2jkrS1 LEU 6 HD23 -0.17 -0.00 -0.06 -0.04 0.89 0.61 2jkrS1 ILE 7 H -0.20 0.46 0.25 -0.55 8.25 8.20 2jkrS1 ILE 7 HA -0.30 0.38 0.74 -0.75 4.18 4.24 2jkrS1 ILE 7 HB -0.26 -0.12 0.11 -0.04 1.89 1.58 2jkrS1 ILE 7 HG12 -0.54 0.15 -0.08 -0.04 1.49 0.97 2jkrS1 ILE 7 HG13 -0.26 -0.06 -0.29 -0.04 1.21 0.55 2jkrS1 ILE 7 HG23 -0.72 -0.00 -0.18 -0.04 0.93 -0.01 2jkrS1 ILE 7 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.45 2jkrS1 GLN 8 H -0.01 0.46 0.17 -0.55 8.47 8.53 2jkrS1 GLN 8 HA -0.04 0.30 1.12 -0.75 4.36 4.98 2jkrS1 GLN 8 HB2 -0.00 -0.05 -0.34 -0.04 2.15 1.72 2jkrS1 GLN 8 HB3 -0.05 -0.10 -0.22 -0.04 2.02 1.62 2jkrS1 GLN 8 HG2 -0.03 -0.08 -0.09 -0.04 2.40 2.16 2jkrS1 GLN 8 HG3 0.09 0.04 -0.09 -0.04 2.39 2.39 2jkrS1 GLN 8 HE21 -0.02 0.29 0.01 -0.04 6.97 7.21 2jkrS1 GLN 8 HE22 -0.05 -0.13 -0.07 -0.04 7.69 7.40 2jkrS1 ASN 9 H 0.02 0.30 0.18 -0.55 8.53 8.48 2jkrS1 ASN 9 HA 0.06 0.34 0.85 -0.75 4.76 5.25 2jkrS1 ASN 9 HB2 0.02 -0.00 0.23 -0.04 2.88 3.09 2jkrS1 ASN 9 HB3 0.01 0.03 0.07 -0.04 2.79 2.86 2jkrS1 ASN 9 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2jkrS1 ASN 9 HD22 0.01 0.05 0.03 -0.04 7.74 7.78 2jkrS1 ARG 10 H 0.05 0.24 0.27 -0.55 8.46 8.47 2jkrS1 ARG 10 HA 0.35 0.13 0.23 -0.75 4.34 4.31 2jkrS1 ARG 10 HB2 0.07 -0.05 0.05 -0.04 1.90 1.94 2jkrS1 ARG 10 HB3 0.12 0.07 0.13 -0.04 1.80 2.08 2jkrS1 ARG 10 HG2 -0.06 0.08 0.05 -0.04 1.67 1.69 2jkrS1 ARG 10 HG3 -0.02 -0.01 0.25 -0.04 1.67 1.84 2jkrS1 ARG 10 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 2jkrS1 ARG 10 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 2jkrS1 ALA 11 H 0.07 -0.11 -0.51 -0.55 8.40 7.29 2jkrS1 ALA 11 HA 0.09 0.27 0.86 -0.75 4.34 4.80 2jkrS1 ALA 11 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 2jkrS1 GLY 12 H 0.01 0.37 -0.14 -0.55 8.43 8.12 2jkrS1 GLY 12 HA2 -0.12 0.07 0.19 -0.51 4.01 3.64 2jkrS1 GLY 12 HA3 -0.66 0.18 0.60 -0.51 4.01 3.63 2jkrS1 LYS 13 H -0.06 -0.04 -0.13 -0.55 8.42 7.63 2jkrS1 LYS 13 HA -0.07 0.12 0.64 -0.75 4.32 4.26 2jkrS1 LYS 13 HB2 -0.03 -0.14 0.12 -0.04 1.87 1.78 2jkrS1 LYS 13 HB3 -0.04 0.13 -0.03 -0.04 1.79 1.81 2jkrS1 LYS 13 HG2 -0.05 0.00 -0.07 -0.04 1.46 1.30 2jkrS1 LYS 13 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 2jkrS1 LYS 13 HD2 -0.05 0.03 0.01 -0.04 1.69 1.63 2jkrS1 LYS 13 HD3 -0.05 0.03 0.03 -0.04 1.68 1.64 2jkrS1 LYS 13 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2jkrS1 LYS 13 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 2jkrS1 THR 14 H -0.05 0.15 0.19 -0.55 8.28 8.02 2jkrS1 THR 14 HA -0.06 0.07 0.59 -0.75 4.39 4.22 2jkrS1 THR 14 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 2jkrS1 THR 14 HG23 -0.07 -0.00 -0.16 -0.04 1.22 0.95 2jkrS1 ARG 15 H -0.09 0.55 0.42 -0.55 8.46 8.78 2jkrS1 ARG 15 HA -0.04 0.16 0.92 -0.75 4.34 4.63 2jkrS1 ARG 15 HB2 -0.08 0.07 0.04 -0.04 1.90 1.88 2jkrS1 ARG 15 HB3 -0.04 -0.01 0.07 -0.04 1.80 1.78 2jkrS1 ARG 15 HG2 -0.04 0.12 -0.45 -0.04 1.67 1.25 2jkrS1 ARG 15 HG3 -0.04 0.06 -0.17 -0.04 1.67 1.48 2jkrS1 ARG 15 HD2 -0.02 -0.07 -0.08 -0.04 3.22 3.00 2jkrS1 ARG 15 HD3 -0.02 0.03 -0.08 -0.04 3.22 3.11 2jkrS1 LEU 16 H -0.12 0.15 0.22 -0.55 8.37 8.07 2jkrS1 LEU 16 HA -0.14 0.08 0.31 -0.75 4.35 3.85 2jkrS1 LEU 16 HB2 -0.12 0.19 0.20 -0.04 1.64 1.87 2jkrS1 LEU 16 HB3 -0.18 -0.07 -0.04 -0.04 1.64 1.30 2jkrS1 LEU 16 HG -0.27 -0.01 -0.38 -0.04 1.64 0.94 2jkrS1 LEU 16 HD13 -0.57 -0.07 -0.05 -0.04 0.93 0.20 2jkrS1 LEU 16 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 2jkrS1 ALA 17 H -0.26 0.21 -0.04 -0.55 8.40 7.76 2jkrS1 ALA 17 HA -0.44 0.36 0.78 -0.75 4.34 4.28 2jkrS1 ALA 17 HB3 -0.19 0.00 0.00 -0.04 1.41 1.18 2jkrS1 LYS 18 H -0.41 0.39 0.15 -0.55 8.42 7.99 2jkrS1 LYS 18 HA -0.17 0.11 0.79 -0.75 4.32 4.31 2jkrS1 LYS 18 HB2 -0.27 -0.02 0.06 -0.04 1.87 1.60 2jkrS1 LYS 18 HB3 -0.33 -0.05 0.13 -0.04 1.79 1.50 2jkrS1 LYS 18 HG2 -0.18 0.01 -0.11 -0.04 1.46 1.15 2jkrS1 LYS 18 HG3 -0.87 0.08 -0.16 -0.04 1.46 0.47 2jkrS1 LYS 18 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 2jkrS1 LYS 18 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 2jkrS1 LYS 18 HE2 0.12 0.01 0.04 -0.04 2.99 3.11 2jkrS1 LYS 18 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 2jkrS1 TRP 19 H 0.09 0.20 0.17 -0.55 7.97 7.89 2jkrS1 TRP 19 HA -0.00 0.18 1.08 -0.75 4.62 5.12 2jkrS1 TRP 19 HB2 0.02 0.00 0.11 -0.04 3.23 3.33 2jkrS1 TRP 19 HB3 0.16 0.03 0.15 -0.04 3.23 3.52 2jkrS1 TRP 19 HD1 0.00 0.06 0.01 -0.04 7.22 7.25 2jkrS1 TRP 19 HE1 -0.06 0.00 -0.04 -0.04 10.20 10.06 2jkrS1 TRP 19 HE3 0.28 0.05 -0.01 -0.04 7.59 7.87 2jkrS1 TRP 19 HZ2 -0.23 0.04 -0.00 -0.04 7.44 7.20 2jkrS1 TRP 19 HZ3 -0.99 -0.01 -0.11 -0.04 7.13 5.98 2jkrS1 TRP 19 HH2 -0.62 -0.01 -0.05 -0.04 7.19 6.47 2jkrS1 TYR 20 H 0.38 0.49 0.28 -0.55 8.29 8.89 2jkrS1 TYR 20 HA 0.11 0.11 0.82 -0.75 4.56 4.85 2jkrS1 TYR 20 HB2 0.02 0.24 -0.04 -0.04 3.06 3.25 2jkrS1 TYR 20 HB3 0.02 -0.03 0.09 -0.04 2.98 3.02 2jkrS1 TYR 20 HD2 -0.02 0.01 -0.29 -0.04 7.15 6.81 2jkrS1 TYR 20 HE2 -0.07 -0.01 -0.18 -0.04 6.85 6.55 2jkrS1 MET 21 H 0.26 0.18 0.12 -0.55 8.47 8.47 2jkrS1 MET 21 HA 0.01 0.12 0.36 -0.75 4.52 4.25 2jkrS1 MET 21 HB2 -0.20 -0.01 0.06 -0.04 2.15 1.95 2jkrS1 MET 21 HB3 -0.00 0.15 0.10 -0.04 2.03 2.24 2jkrS1 MET 21 HG2 0.23 0.04 -0.12 -0.04 2.63 2.74 2jkrS1 MET 21 HG3 -0.20 -0.04 -0.15 -0.04 2.56 2.13 2jkrS1 MET 21 HE3 -0.10 0.01 -0.05 -0.04 2.10 1.92 2jkrS1 GLN 22 H -0.15 0.15 0.09 -0.55 8.47 8.01 2jkrS1 GLN 22 HA -0.09 0.07 0.42 -0.75 4.36 4.00 2jkrS1 GLN 22 HB2 -0.12 -0.01 0.14 -0.04 2.15 2.13 2jkrS1 GLN 22 HB3 -0.08 0.01 -0.00 -0.04 2.02 1.91 2jkrS1 GLN 22 HG2 -0.03 0.03 -0.03 -0.04 2.40 2.33 2jkrS1 GLN 22 HG3 -0.04 -0.00 0.04 -0.04 2.39 2.34 2jkrS1 GLN 22 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 2jkrS1 GLN 22 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2jkrS1 PHE 23 H -0.08 0.25 0.28 -0.55 8.34 8.24 2jkrS1 PHE 23 HA -0.11 0.14 0.75 -0.75 4.62 4.65 2jkrS1 PHE 23 HB2 -0.54 0.03 0.07 -0.04 3.15 2.67 2jkrS1 PHE 23 HB3 -0.38 -0.07 0.05 -0.04 3.06 2.63 2jkrS1 PHE 23 HD2 -0.08 -0.04 -0.01 -0.04 7.28 7.11 2jkrS1 PHE 23 HE2 0.27 -0.00 -0.09 -0.04 7.38 7.52 2jkrS1 PHE 23 HZ 0.33 -0.01 -0.10 -0.04 7.32 7.50 2jkrS1 ASP 24 H 0.07 0.11 0.13 -0.55 8.40 8.15 2jkrS1 ASP 24 HA -0.05 0.21 0.64 -0.75 4.63 4.69 2jkrS1 ASP 24 HB2 -0.03 -0.20 0.05 -0.04 2.71 2.49 2jkrS1 ASP 24 HB3 -0.03 0.01 0.19 -0.04 2.70 2.82 2jkrS1 ASP 25 H -0.07 0.22 0.18 -0.55 8.40 8.19 2jkrS1 ASP 25 HA -0.14 0.16 0.59 -0.75 4.63 4.49 2jkrS1 ASP 25 HB2 -0.05 -0.03 0.19 -0.04 2.71 2.78 2jkrS1 ASP 25 HB3 -0.06 0.06 -0.01 -0.04 2.70 2.65 2jkrS1 ASP 26 H -0.06 0.13 -0.00 -0.55 8.40 7.92 2jkrS1 ASP 26 HA -0.06 0.12 0.35 -0.75 4.63 4.29 2jkrS1 ASP 26 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.68 2jkrS1 ASP 26 HB3 -0.04 0.07 -0.01 -0.04 2.70 2.69 2jkrS1 GLU 27 H -0.10 -0.02 -0.66 -0.55 8.60 7.27 2jkrS1 GLU 27 HA -0.13 0.13 0.53 -0.75 4.29 4.07 2jkrS1 GLU 27 HB2 -0.06 -0.03 0.14 -0.04 2.09 2.09 2jkrS1 GLU 27 HB3 -0.24 0.09 -0.03 -0.04 1.99 1.76 2jkrS1 GLU 27 HG2 -0.00 0.08 -0.00 -0.04 2.34 2.38 2jkrS1 GLU 27 HG3 -0.00 -0.07 -0.03 -0.04 2.34 2.20 2jkrS1 LYS 28 H -0.34 0.64 -0.00 -0.55 8.42 8.16 2jkrS1 LYS 28 HA -1.09 0.01 0.33 -0.75 4.32 2.81 2jkrS1 LYS 28 HB2 -0.48 0.23 0.21 -0.04 1.87 1.79 2jkrS1 LYS 28 HB3 -0.30 0.02 0.00 -0.04 1.79 1.47 2jkrS1 LYS 28 HG2 -0.60 0.01 -0.01 -0.04 1.46 0.82 2jkrS1 LYS 28 HG3 -3.04 -0.04 0.05 -0.04 1.46 -1.62 2jkrS1 LYS 28 HD2 -2.31 -0.02 0.01 -0.04 1.69 -0.67 2jkrS1 LYS 28 HD3 -0.90 -0.04 -0.03 -0.04 1.68 0.67 2jkrS1 LYS 28 HE2 -0.33 -0.01 -0.18 -0.04 2.99 2.43 2jkrS1 LYS 28 HE3 -0.33 -0.01 -0.02 -0.04 2.99 2.59 2jkrS1 GLN 29 H -0.16 0.60 -0.35 -0.55 8.47 8.02 2jkrS1 GLN 29 HA -0.03 0.05 0.43 -0.75 4.36 4.05 2jkrS1 GLN 29 HB2 -0.06 0.05 0.05 -0.04 2.15 2.14 2jkrS1 GLN 29 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 2jkrS1 GLN 29 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.29 2jkrS1 GLN 29 HG3 -0.03 0.00 -0.16 -0.04 2.39 2.16 2jkrS1 GLN 29 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 2jkrS1 GLN 29 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 2jkrS1 LYS 30 H -0.08 0.42 -0.03 -0.55 8.42 8.17 2jkrS1 LYS 30 HA -0.02 0.00 0.34 -0.75 4.32 3.89 2jkrS1 LYS 30 HB2 -0.05 0.09 0.20 -0.04 1.87 2.07 2jkrS1 LYS 30 HB3 -0.07 0.05 0.11 -0.04 1.79 1.84 2jkrS1 LYS 30 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.30 2jkrS1 LYS 30 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2jkrS1 LYS 30 HD2 -0.03 0.02 0.04 -0.04 1.69 1.67 2jkrS1 LYS 30 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2jkrS1 LYS 30 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 2jkrS1 LYS 30 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.93 2jkrS1 LEU 31 H -0.12 0.60 -0.48 -0.55 8.37 7.82 2jkrS1 LEU 31 HA 0.09 -0.02 0.32 -0.75 4.35 3.98 2jkrS1 LEU 31 HB2 -0.29 0.23 0.03 -0.04 1.64 1.57 2jkrS1 LEU 31 HB3 0.07 0.05 -0.01 -0.04 1.64 1.71 2jkrS1 LEU 31 HG 0.04 -0.02 -0.09 -0.04 1.64 1.53 2jkrS1 LEU 31 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.97 2jkrS1 LEU 31 HD23 -0.64 -0.01 -0.13 -0.04 0.89 0.07 2jkrS1 ILE 32 H 0.03 0.56 -0.03 -0.55 8.25 8.27 2jkrS1 ILE 32 HA -0.04 -0.04 0.40 -0.75 4.18 3.75 2jkrS1 ILE 32 HB 0.03 0.17 0.25 -0.04 1.89 2.30 2jkrS1 ILE 32 HG12 -0.04 -0.07 0.04 -0.04 1.49 1.38 2jkrS1 ILE 32 HG13 0.27 0.07 0.09 -0.04 1.21 1.60 2jkrS1 ILE 32 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.70 2jkrS1 ILE 32 HD13 0.11 -0.02 -0.01 -0.04 0.88 0.92 2jkrS1 GLU 33 H 0.01 0.53 -0.14 -0.55 8.60 8.46 2jkrS1 GLU 33 HA 0.03 0.05 0.54 -0.75 4.29 4.15 2jkrS1 GLU 33 HB2 0.01 0.13 0.13 -0.04 2.09 2.32 2jkrS1 GLU 33 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.93 2jkrS1 GLU 33 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 2jkrS1 GLU 33 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 2jkrS1 GLU 34 H 0.08 0.57 -0.12 -0.55 8.60 8.59 2jkrS1 GLU 34 HA 0.10 0.01 0.43 -0.75 4.29 4.07 2jkrS1 GLU 34 HB2 0.28 0.12 0.17 -0.04 2.09 2.62 2jkrS1 GLU 34 HB3 0.31 -0.06 -0.03 -0.04 1.99 2.17 2jkrS1 GLU 34 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 2jkrS1 GLU 34 HG3 0.05 0.25 0.08 -0.04 2.34 2.69 2jkrS1 VAL 35 H 0.08 0.71 -0.02 -0.55 8.24 8.45 2jkrS1 VAL 35 HA -0.18 -0.00 0.29 -0.75 4.13 3.49 2jkrS1 VAL 35 HB -0.09 0.09 0.06 -0.04 2.12 2.13 2jkrS1 VAL 35 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 2jkrS1 VAL 35 HG23 -0.30 0.01 -0.06 -0.04 0.95 0.56 2jkrS1 HIS 36 H 0.07 0.38 -0.52 -0.55 8.41 7.80 2jkrS1 HIS 36 HA -0.15 -0.00 0.51 -0.75 4.63 4.24 2jkrS1 HIS 36 HB2 -0.05 0.03 0.12 -0.04 3.26 3.32 2jkrS1 HIS 36 HB3 -0.04 0.24 0.23 -0.04 3.20 3.59 2jkrS1 HIS 36 HD2 -0.02 -0.01 -0.09 -0.04 6.97 6.80 2jkrS1 HIS 36 HE1 0.03 0.20 -0.41 -0.04 7.75 7.52 2jkrS1 ALA 37 H 0.06 0.65 0.09 -0.55 8.40 8.65 2jkrS1 ALA 37 HA -0.15 -0.02 0.22 -0.75 4.34 3.64 2jkrS1 ALA 37 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2jkrS1 VAL 38 H -0.12 0.18 -1.04 -0.55 8.24 6.71 2jkrS1 VAL 38 HA -0.09 0.13 0.71 -0.75 4.13 4.13 2jkrS1 VAL 38 HB -0.08 0.03 0.03 -0.04 2.12 2.06 2jkrS1 VAL 38 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 2jkrS1 VAL 38 HG23 0.14 0.06 -0.11 -0.04 0.95 1.00 2jkrS1 VAL 39 H -0.32 0.52 0.12 -0.55 8.24 8.00 2jkrS1 VAL 39 HA -0.63 0.06 0.43 -0.75 4.13 3.23 2jkrS1 VAL 39 HB -0.51 0.32 0.19 -0.04 2.12 2.07 2jkrS1 VAL 39 HG13 -1.14 -0.03 -0.26 -0.04 0.97 -0.50 2jkrS1 VAL 39 HG23 -1.28 -0.03 -0.10 -0.04 0.95 -0.49 2jkrS1 THR 40 H -0.48 0.60 -0.03 -0.55 8.28 7.82 2jkrS1 THR 40 HA -0.45 0.03 0.24 -0.75 4.39 3.46 2jkrS1 THR 40 HB -0.66 0.01 0.02 -0.04 4.32 3.64 2jkrS1 THR 40 HG23 -0.39 -0.00 -0.31 -0.04 1.22 0.48 2jkrS1 VAL 41 H -0.23 0.20 -0.61 -0.55 8.24 7.05 2jkrS1 VAL 41 HA -0.07 0.12 0.53 -0.75 4.13 3.95 2jkrS1 VAL 41 HB -0.11 -0.02 -0.02 -0.04 2.12 1.93 2jkrS1 VAL 41 HG13 -0.13 -0.00 -0.05 -0.04 0.97 0.75 2jkrS1 VAL 41 HG23 -0.05 -0.03 0.08 -0.04 0.95 0.91 2jkrS1 ARG 42 H -0.13 0.38 -0.42 -0.55 8.46 7.75 2jkrS1 ARG 42 HA -0.09 0.08 0.89 -0.75 4.34 4.47 2jkrS1 ARG 42 HB2 -0.00 0.17 0.12 -0.04 1.90 2.15 2jkrS1 ARG 42 HB3 0.07 -0.14 -0.03 -0.04 1.80 1.67 2jkrS1 ARG 42 HG2 -0.46 -0.08 0.00 -0.04 1.67 1.09 2jkrS1 ARG 42 HG3 -0.19 0.13 -0.09 -0.04 1.67 1.49 2jkrS1 ARG 42 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.07 2jkrS1 ARG 42 HD3 0.04 0.02 -0.05 -0.04 3.22 3.20 2jkrS1 ASP 43 H 0.29 0.08 0.13 -0.55 8.40 8.36 2jkrS1 ASP 43 HA 0.10 0.31 0.53 -0.75 4.63 4.82 2jkrS1 ASP 43 HB2 0.07 0.00 0.20 -0.04 2.71 2.95 2jkrS1 ASP 43 HB3 0.08 0.12 -0.03 -0.04 2.70 2.83 2jkrS1 ALA 44 H 0.13 0.25 -0.21 -0.55 8.40 8.02 2jkrS1 ALA 44 HA 0.03 0.07 0.26 -0.75 4.34 3.95 2jkrS1 ALA 44 HB3 0.02 0.04 -0.09 -0.04 1.41 1.35 2jkrS1 LYS 45 H 0.04 0.40 -0.70 -0.55 8.42 7.61 2jkrS1 LYS 45 HA -0.03 0.11 0.73 -0.75 4.32 4.37 2jkrS1 LYS 45 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 2jkrS1 LYS 45 HB3 -0.07 -0.08 0.04 -0.04 1.79 1.64 2jkrS1 LYS 45 HG2 -0.17 -0.01 -0.17 -0.04 1.46 1.07 2jkrS1 LYS 45 HG3 -0.07 0.00 0.08 -0.04 1.46 1.43 2jkrS1 LYS 45 HD2 -0.08 -0.02 -0.00 -0.04 1.69 1.55 2jkrS1 LYS 45 HD3 -0.05 0.01 0.02 -0.04 1.68 1.63 2jkrS1 LYS 45 HE2 -0.08 0.01 0.00 -0.04 2.99 2.89 2jkrS1 LYS 45 HE3 -0.25 -0.02 -0.06 -0.04 2.99 2.62 2jkrS1 HIS 46 H 0.11 -0.15 -0.22 -0.55 8.41 7.61 2jkrS1 HIS 46 HA 0.02 0.13 0.56 -0.75 4.63 4.59 2jkrS1 HIS 46 HB2 0.04 -0.12 -0.01 -0.04 3.26 3.14 2jkrS1 HIS 46 HB3 0.04 0.01 0.18 -0.04 3.20 3.39 2jkrS1 HIS 46 HD2 0.03 -0.29 0.10 -0.04 6.97 6.76 2jkrS1 HIS 46 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 2jkrS1 THR 47 H 0.16 0.15 0.15 -0.55 8.28 8.19 2jkrS1 THR 47 HA -0.07 0.28 0.90 -0.75 4.39 4.74 2jkrS1 THR 47 HB 0.08 0.05 -0.03 -0.04 4.32 4.38 2jkrS1 THR 47 HG23 0.17 -0.07 0.04 -0.04 1.22 1.32 2jkrS1 ASN 48 H -0.57 0.12 0.13 -0.55 8.53 7.67 2jkrS1 ASN 48 HA -0.80 0.20 0.61 -0.75 4.76 4.02 2jkrS1 ASN 48 HB2 -1.11 -0.08 0.13 -0.04 2.88 1.77 2jkrS1 ASN 48 HB3 -0.65 0.05 0.33 -0.04 2.79 2.48 2jkrS1 ASN 48 HD21 -0.25 -0.05 0.10 -0.04 7.03 6.78 2jkrS1 ASN 48 HD22 -0.42 0.37 0.27 -0.04 7.74 7.92 2jkrS1 PHE 49 H -0.18 0.13 -0.49 -0.55 8.34 7.24 2jkrS1 PHE 49 HA 0.08 0.40 1.00 -0.75 4.62 5.35 2jkrS1 PHE 49 HB2 0.05 -0.03 -0.05 -0.04 3.15 3.08 2jkrS1 PHE 49 HB3 0.05 0.02 -0.03 -0.04 3.06 3.06 2jkrS1 PHE 49 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 2jkrS1 PHE 49 HE2 0.01 0.04 -0.09 -0.04 7.38 7.29 2jkrS1 PHE 49 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 2jkrS1 VAL 50 H 0.23 0.37 0.20 -0.55 8.24 8.49 2jkrS1 VAL 50 HA 0.16 0.10 0.62 -0.75 4.13 4.24 2jkrS1 VAL 50 HB 0.11 0.18 -0.02 -0.04 2.12 2.35 2jkrS1 VAL 50 HG13 0.12 0.00 -0.17 -0.04 0.97 0.88 2jkrS1 VAL 50 HG23 0.12 -0.01 -0.10 -0.04 0.95 0.92 2jkrS1 GLU 51 H 0.11 0.11 0.09 -0.55 8.60 8.37 2jkrS1 GLU 51 HA 0.11 0.13 0.61 -0.75 4.29 4.38 2jkrS1 GLU 51 HB2 0.06 -0.05 0.16 -0.04 2.09 2.22 2jkrS1 GLU 51 HB3 0.04 0.04 -0.04 -0.04 1.99 2.00 2jkrS1 GLU 51 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 2jkrS1 GLU 51 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 2jkrS1 PHE 52 H 0.19 0.74 0.16 -0.55 8.34 8.88 2jkrS1 PHE 52 HA 0.04 0.07 0.48 -0.75 4.62 4.46 2jkrS1 PHE 52 HB2 0.07 0.09 -0.21 -0.04 3.15 3.07 2jkrS1 PHE 52 HB3 0.11 -0.06 -0.21 -0.04 3.06 2.86 2jkrS1 PHE 52 HD2 0.16 0.01 -0.14 -0.04 7.28 7.27 2jkrS1 PHE 52 HE2 0.30 -0.03 -0.21 -0.04 7.38 7.40 2jkrS1 PHE 52 HZ 0.17 0.01 -0.07 -0.04 7.32 7.38 2jkrS1 ARG 53 H -0.29 0.14 -0.01 -0.55 8.46 7.74 2jkrS1 ARG 53 HA -0.24 0.04 0.29 -0.75 4.34 3.69 2jkrS1 ARG 53 HB2 -0.38 0.15 0.12 -0.04 1.90 1.75 2jkrS1 ARG 53 HB3 -0.29 -0.06 0.22 -0.04 1.80 1.63 2jkrS1 ARG 53 HG2 -0.39 0.03 0.00 -0.04 1.67 1.27 2jkrS1 ARG 53 HG3 -1.17 -0.00 -0.22 -0.04 1.67 0.23 2jkrS1 ARG 53 HD2 -0.13 0.00 -0.07 -0.04 3.22 2.98 2jkrS1 ARG 53 HD3 -0.13 -0.01 -0.01 -0.04 3.22 3.03 2jkrS1 ASN 54 H -0.47 0.07 0.20 -0.55 8.53 7.78 2jkrS1 ASN 54 HA -0.19 0.17 0.63 -0.75 4.76 4.61 2jkrS1 ASN 54 HB2 -0.30 -0.00 0.16 -0.04 2.88 2.70 2jkrS1 ASN 54 HB3 -0.25 -0.01 0.07 -0.04 2.79 2.56 2jkrS1 ASN 54 HD21 -0.24 -0.00 -0.01 -0.04 7.03 6.74 2jkrS1 ASN 54 HD22 -0.20 0.01 0.02 -0.04 7.74 7.52 2jkrS1 PHE 55 H -0.21 0.40 -0.10 -0.55 8.34 7.88 2jkrS1 PHE 55 HA 0.04 0.10 1.00 -0.75 4.62 5.01 2jkrS1 PHE 55 HB2 0.14 0.01 0.07 -0.04 3.15 3.33 2jkrS1 PHE 55 HB3 0.02 0.33 0.16 -0.04 3.06 3.54 2jkrS1 PHE 55 HD2 0.15 0.03 -0.07 -0.04 7.28 7.35 2jkrS1 PHE 55 HE2 0.19 -0.00 -0.08 -0.04 7.38 7.45 2jkrS1 PHE 55 HZ 0.16 0.00 -0.07 -0.04 7.32 7.38 2jkrS1 LYS 56 H 0.21 0.63 0.32 -0.55 8.42 9.03 2jkrS1 LYS 56 HA 0.21 0.15 0.76 -0.75 4.32 4.69 2jkrS1 LYS 56 HB2 0.14 -0.04 -0.06 -0.04 1.87 1.88 2jkrS1 LYS 56 HB3 0.11 -0.01 -0.10 -0.04 1.79 1.75 2jkrS1 LYS 56 HG2 0.08 0.03 -0.19 -0.04 1.46 1.34 2jkrS1 LYS 56 HG3 0.08 -0.07 -0.22 -0.04 1.46 1.21 2jkrS1 LYS 56 HD2 0.10 -0.07 -0.16 -0.04 1.69 1.52 2jkrS1 LYS 56 HD3 0.06 -0.05 -0.10 -0.04 1.68 1.55 2jkrS1 LYS 56 HE2 0.03 0.18 0.09 -0.04 2.99 3.25 2jkrS1 LYS 56 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 2jkrS1 ILE 57 H 0.16 0.52 0.23 -0.55 8.25 8.61 2jkrS1 ILE 57 HA -0.02 0.25 1.14 -0.75 4.18 4.80 2jkrS1 ILE 57 HB 0.03 0.01 0.06 -0.04 1.89 1.96 2jkrS1 ILE 57 HG12 -0.26 -0.01 -0.16 -0.04 1.49 1.02 2jkrS1 ILE 57 HG13 -0.13 -0.05 -0.40 -0.04 1.21 0.58 2jkrS1 ILE 57 HG23 0.02 -0.00 -0.31 -0.04 0.93 0.60 2jkrS1 ILE 57 HD13 -0.68 -0.00 -0.13 -0.04 0.88 0.02 2jkrS1 ILE 58 H 0.05 0.46 0.29 -0.55 8.25 8.50 2jkrS1 ILE 58 HA 0.16 0.32 1.00 -0.75 4.18 4.91 2jkrS1 ILE 58 HB 0.11 -0.04 0.06 -0.04 1.89 1.98 2jkrS1 ILE 58 HG12 0.08 0.06 0.03 -0.04 1.49 1.62 2jkrS1 ILE 58 HG13 0.24 -0.05 -0.07 -0.04 1.21 1.29 2jkrS1 ILE 58 HG23 0.17 -0.01 -0.11 -0.04 0.93 0.94 2jkrS1 ILE 58 HD13 0.37 -0.02 -0.17 -0.04 0.88 1.01 2jkrS1 TYR 59 H -0.14 0.43 0.28 -0.55 8.29 8.30 2jkrS1 TYR 59 HA 0.12 0.30 0.76 -0.75 4.56 4.98 2jkrS1 TYR 59 HB2 0.11 -0.03 -0.15 -0.04 3.06 2.95 2jkrS1 TYR 59 HB3 0.01 -0.01 -0.40 -0.04 2.98 2.54 2jkrS1 TYR 59 HD2 0.08 -0.00 -0.38 -0.04 7.15 6.80 2jkrS1 TYR 59 HE2 0.01 0.01 -0.16 -0.04 6.85 6.67 2jkrS1 ARG 60 H 0.36 0.47 0.27 -0.55 8.46 9.01 2jkrS1 ARG 60 HA -0.02 0.10 0.76 -0.75 4.34 4.43 2jkrS1 ARG 60 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 2jkrS1 ARG 60 HB3 0.34 -0.03 0.07 -0.04 1.80 2.14 2jkrS1 ARG 60 HG2 -0.71 0.15 -0.14 -0.04 1.67 0.93 2jkrS1 ARG 60 HG3 -0.21 -0.03 0.13 -0.04 1.67 1.51 2jkrS1 ARG 60 HD2 0.09 -0.02 -0.00 -0.04 3.22 3.25 2jkrS1 ARG 60 HD3 -0.33 -0.01 0.01 -0.04 3.22 2.85 2jkrS1 ARG 61 H 0.11 0.14 0.11 -0.55 8.46 8.26 2jkrS1 ARG 61 HA 0.13 0.22 0.79 -0.75 4.34 4.72 2jkrS1 ARG 61 HB2 0.16 0.01 0.05 -0.04 1.90 2.07 2jkrS1 ARG 61 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2jkrS1 ARG 61 HG2 -0.18 0.09 -0.23 -0.04 1.67 1.30 2jkrS1 ARG 61 HG3 -0.77 -0.03 -0.30 -0.04 1.67 0.52 2jkrS1 ARG 61 HD2 -0.03 0.04 -0.08 -0.04 3.22 3.11 2jkrS1 ARG 61 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 2jkrS1 TYR 62 H 0.18 0.81 0.14 -0.55 8.29 8.86 2jkrS1 TYR 62 HA -0.03 0.11 0.69 -0.75 4.56 4.58 2jkrS1 TYR 62 HB2 -0.04 -0.02 0.09 -0.04 3.06 3.06 2jkrS1 TYR 62 HB3 -0.09 -0.04 0.01 -0.04 2.98 2.83 2jkrS1 TYR 62 HD2 -0.09 0.03 -0.20 -0.04 7.15 6.85 2jkrS1 TYR 62 HE2 -0.04 -0.02 -0.06 -0.04 6.85 6.69 2jkrS1 ALA 63 H 0.00 0.19 0.03 -0.55 8.40 8.08 2jkrS1 ALA 63 HA -0.00 0.08 0.33 -0.75 4.34 3.99 2jkrS1 ALA 63 HB3 0.03 0.06 0.22 -0.04 1.41 1.69 2jkrS1 GLY 64 H 0.01 0.11 0.21 -0.55 8.43 8.22 2jkrS1 GLY 64 HA2 -0.07 0.19 0.63 -0.51 4.01 4.25 2jkrS1 GLY 64 HA3 -0.01 -0.04 0.38 -0.51 4.01 3.82 2jkrS1 LEU 65 H 0.03 0.44 -0.35 -0.55 8.37 7.95 2jkrS1 LEU 65 HA 0.02 0.13 0.69 -0.75 4.35 4.44 2jkrS1 LEU 65 HB2 0.29 0.20 0.12 -0.04 1.64 2.20 2jkrS1 LEU 65 HB3 0.26 0.06 -0.21 -0.04 1.64 1.70 2jkrS1 LEU 65 HG 0.07 -0.16 -0.10 -0.04 1.64 1.41 2jkrS1 LEU 65 HD13 0.08 0.01 -0.13 -0.04 0.93 0.85 2jkrS1 LEU 65 HD23 -0.00 0.03 -0.29 -0.04 0.89 0.59 2jkrS1 TYR 66 H 0.14 0.74 0.26 -0.55 8.29 8.88 2jkrS1 TYR 66 HA 0.27 0.13 0.82 -0.75 4.56 5.03 2jkrS1 TYR 66 HB2 0.04 0.11 0.13 -0.04 3.06 3.30 2jkrS1 TYR 66 HB3 0.06 -0.02 -0.16 -0.04 2.98 2.82 2jkrS1 TYR 66 HD2 0.13 0.03 -0.24 -0.04 7.15 7.02 2jkrS1 TYR 66 HE2 0.08 0.00 -0.12 -0.04 6.85 6.77 2jkrS1 PHE 67 H 0.65 0.64 0.17 -0.55 8.34 9.24 2jkrS1 PHE 67 HA 0.12 0.19 1.00 -0.75 4.62 5.18 2jkrS1 PHE 67 HB2 0.26 0.08 0.22 -0.04 3.15 3.67 2jkrS1 PHE 67 HB3 0.15 -0.02 0.01 -0.04 3.06 3.17 2jkrS1 PHE 67 HD2 0.23 0.01 -0.22 -0.04 7.28 7.26 2jkrS1 PHE 67 HE2 0.00 -0.03 -0.13 -0.04 7.38 7.19 2jkrS1 PHE 67 HZ -0.12 -0.03 -0.11 -0.04 7.32 7.01 2jkrS1 CYS 68 H 0.03 0.58 0.20 -0.55 8.50 8.77 2jkrS1 CYS 68 HA 0.15 0.33 1.07 -0.75 4.58 5.37 2jkrS1 CYS 68 HB2 -0.02 -0.16 0.08 -0.04 2.97 2.83 2jkrS1 CYS 68 HB3 -0.03 0.05 -0.05 -0.04 2.97 2.90 2jkrS1 ILE 69 H 0.02 0.78 0.32 -0.55 8.25 8.82 2jkrS1 ILE 69 HA -0.21 0.19 1.01 -0.75 4.18 4.41 2jkrS1 ILE 69 HB -0.09 -0.03 0.17 -0.04 1.89 1.90 2jkrS1 ILE 69 HG12 -0.22 0.07 -0.05 -0.04 1.49 1.25 2jkrS1 ILE 69 HG13 -0.00 0.00 -0.20 -0.04 1.21 0.97 2jkrS1 ILE 69 HG23 -0.44 -0.01 -0.15 -0.04 0.93 0.29 2jkrS1 ILE 69 HD13 -0.20 0.00 -0.05 -0.04 0.88 0.60 2jkrS1 CYS 70 H -0.50 0.53 0.26 -0.55 8.50 8.25 2jkrS1 CYS 70 HA -0.28 0.30 1.04 -0.75 4.58 4.89 2jkrS1 CYS 70 HB2 -1.29 -0.01 0.05 -0.04 2.97 1.68 2jkrS1 CYS 70 HB3 -1.47 -0.25 0.20 -0.04 2.97 1.41 2jkrS1 VAL 71 H -0.12 0.69 0.45 -0.55 8.24 8.71 2jkrS1 VAL 71 HA -0.30 0.25 1.15 -0.75 4.13 4.48 2jkrS1 VAL 71 HB -0.15 0.06 0.04 -0.04 2.12 2.03 2jkrS1 VAL 71 HG13 -0.78 -0.02 -0.25 -0.04 0.97 -0.12 2jkrS1 VAL 71 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.76 2jkrS1 ASP 72 H -0.08 0.54 0.27 -0.55 8.40 8.59 2jkrS1 ASP 72 HA 0.20 0.03 0.55 -0.75 4.63 4.65 2jkrS1 ASP 72 HB2 0.03 0.13 0.12 -0.04 2.71 2.94 2jkrS1 ASP 72 HB3 0.07 -0.15 0.02 -0.04 2.70 2.59 2jkrS1 VAL 73 H 0.13 0.18 0.22 -0.55 8.24 8.22 2jkrS1 VAL 73 HA 0.08 0.09 0.18 -0.75 4.13 3.73 2jkrS1 VAL 73 HB 0.05 -0.04 0.12 -0.04 2.12 2.20 2jkrS1 VAL 73 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 2jkrS1 VAL 73 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 2jkrS1 ASN 74 H 0.05 0.05 -0.15 -0.55 8.53 7.93 2jkrS1 ASN 74 HA 0.02 0.13 0.49 -0.75 4.76 4.64 2jkrS1 ASN 74 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 2jkrS1 ASN 74 HB3 0.02 -0.00 0.07 -0.04 2.79 2.84 2jkrS1 ASN 74 HD21 0.04 0.02 0.02 -0.04 7.03 7.08 2jkrS1 ASN 74 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 2jkrS1 ASP 75 H 0.05 0.41 -0.76 -0.55 8.40 7.55 2jkrS1 ASP 75 HA 0.08 0.11 0.63 -0.75 4.63 4.69 2jkrS1 ASP 75 HB2 0.07 0.34 -0.01 -0.04 2.71 3.07 2jkrS1 ASP 75 HB3 0.25 -0.07 -0.13 -0.04 2.70 2.70 2jkrS1 ASN 76 H 0.08 0.13 0.11 -0.55 8.53 8.31 2jkrS1 ASN 76 HA -0.01 0.10 0.36 -0.75 4.76 4.46 2jkrS1 ASN 76 HB2 -0.02 0.12 0.12 -0.04 2.88 3.06 2jkrS1 ASN 76 HB3 -0.06 -0.02 0.20 -0.04 2.79 2.88 2jkrS1 ASN 76 HD21 -0.03 0.02 -0.00 -0.04 7.03 6.98 2jkrS1 ASN 76 HD22 -0.03 0.09 0.03 -0.04 7.74 7.78 2jkrS1 ASN 77 H -0.08 0.22 0.21 -0.55 8.53 8.34 2jkrS1 ASN 77 HA 0.09 0.11 0.09 -0.75 4.76 4.30 2jkrS1 ASN 77 HB2 -0.40 -0.05 0.16 -0.04 2.88 2.55 2jkrS1 ASN 77 HB3 -0.48 0.02 -0.05 -0.04 2.79 2.24 2jkrS1 ASN 77 HD21 -0.55 0.04 -0.03 -0.04 7.03 6.45 2jkrS1 ASN 77 HD22 -1.50 -0.03 -0.01 -0.04 7.74 6.15 2jkrS1 LEU 78 H 0.01 0.11 -0.04 -0.55 8.37 7.91 2jkrS1 LEU 78 HA 0.14 0.10 0.40 -0.75 4.35 4.24 2jkrS1 LEU 78 HB2 0.02 -0.02 0.06 -0.04 1.64 1.66 2jkrS1 LEU 78 HB3 0.04 0.05 0.00 -0.04 1.64 1.69 2jkrS1 LEU 78 HG 0.05 -0.03 0.05 -0.04 1.64 1.67 2jkrS1 LEU 78 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 2jkrS1 LEU 78 HD23 0.15 0.01 -0.01 -0.04 0.89 1.00 2jkrS1 ALA 79 H -0.01 0.09 -0.28 -0.55 8.40 7.65 2jkrS1 ALA 79 HA -0.05 0.04 0.46 -0.75 4.34 4.04 2jkrS1 ALA 79 HB3 -0.19 0.06 0.11 -0.04 1.41 1.34 2jkrS1 TYR 80 H 0.07 0.49 -0.13 -0.55 8.29 8.17 2jkrS1 TYR 80 HA 0.09 -0.01 0.37 -0.75 4.56 4.26 2jkrS1 TYR 80 HB2 0.06 0.11 0.01 -0.04 3.06 3.20 2jkrS1 TYR 80 HB3 0.04 -0.00 0.02 -0.04 2.98 3.00 2jkrS1 TYR 80 HD2 0.03 -0.01 -0.07 -0.04 7.15 7.06 2jkrS1 TYR 80 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.78 2jkrS1 LEU 81 H 0.17 0.33 -0.32 -0.55 8.37 8.01 2jkrS1 LEU 81 HA 0.16 0.09 0.64 -0.75 4.35 4.48 2jkrS1 LEU 81 HB2 0.21 0.05 0.06 -0.04 1.64 1.93 2jkrS1 LEU 81 HB3 0.13 0.01 0.11 -0.04 1.64 1.85 2jkrS1 LEU 81 HG 0.05 -0.02 -0.02 -0.04 1.64 1.61 2jkrS1 LEU 81 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 2jkrS1 LEU 81 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2jkrS1 GLU 82 H 0.10 0.48 -0.13 -0.55 8.60 8.51 2jkrS1 GLU 82 HA 0.15 0.09 0.72 -0.75 4.29 4.49 2jkrS1 GLU 82 HB2 0.05 0.13 0.17 -0.04 2.09 2.40 2jkrS1 GLU 82 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 2jkrS1 GLU 82 HG2 0.04 0.01 -0.04 -0.04 2.34 2.31 2jkrS1 GLU 82 HG3 0.02 -0.02 0.01 -0.04 2.34 2.31 2jkrS1 ALA 83 H 0.12 0.62 0.11 -0.55 8.40 8.71 2jkrS1 ALA 83 HA 0.16 0.03 0.48 -0.75 4.34 4.25 2jkrS1 ALA 83 HB3 0.34 0.03 0.08 -0.04 1.41 1.82 2jkrS1 ILE 84 H 0.26 0.40 -0.20 -0.55 8.25 8.16 2jkrS1 ILE 84 HA 0.31 -0.02 0.25 -0.75 4.18 3.97 2jkrS1 ILE 84 HB 0.23 0.18 -0.01 -0.04 1.89 2.24 2jkrS1 ILE 84 HG12 0.17 -0.08 -0.07 -0.04 1.49 1.47 2jkrS1 ILE 84 HG13 0.18 0.31 0.08 -0.04 1.21 1.74 2jkrS1 ILE 84 HG23 0.26 -0.02 -0.15 -0.04 0.93 0.98 2jkrS1 ILE 84 HD13 0.21 0.01 -0.11 -0.04 0.88 0.95 2jkrS1 HIS 85 H 0.26 0.22 -0.53 -0.55 8.41 7.82 2jkrS1 HIS 85 HA 0.01 -0.01 0.38 -0.75 4.63 4.26 2jkrS1 HIS 85 HB2 0.14 0.07 0.15 -0.04 3.26 3.59 2jkrS1 HIS 85 HB3 0.08 0.06 0.20 -0.04 3.20 3.50 2jkrS1 HIS 85 HD2 0.03 -0.00 -0.15 -0.04 6.97 6.80 2jkrS1 HIS 85 HE1 0.12 0.00 -0.00 -0.04 7.75 7.83 2jkrS1 ASN 86 H 0.17 0.84 0.17 -0.55 8.53 9.16 2jkrS1 ASN 86 HA -0.02 -0.00 0.49 -0.75 4.76 4.47 2jkrS1 ASN 86 HB2 0.05 -0.08 0.14 -0.04 2.88 2.95 2jkrS1 ASN 86 HB3 0.10 0.03 0.11 -0.04 2.79 3.00 2jkrS1 ASN 86 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 2jkrS1 ASN 86 HD22 0.13 0.28 0.15 -0.04 7.74 8.25 2jkrS1 PHE 87 H 0.23 0.66 -0.29 -0.55 8.34 8.38 2jkrS1 PHE 87 HA 0.00 0.02 0.52 -0.75 4.62 4.41 2jkrS1 PHE 87 HB2 0.21 -0.01 -0.05 -0.04 3.15 3.26 2jkrS1 PHE 87 HB3 0.15 0.23 0.06 -0.04 3.06 3.46 2jkrS1 PHE 87 HD2 0.19 0.05 -0.08 -0.04 7.28 7.41 2jkrS1 PHE 87 HE2 0.20 -0.02 -0.14 -0.04 7.38 7.37 2jkrS1 PHE 87 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.27 2jkrS1 VAL 88 H -0.18 0.61 -0.02 -0.55 8.24 8.09 2jkrS1 VAL 88 HA -0.54 -0.02 0.40 -0.75 4.13 3.21 2jkrS1 VAL 88 HB -0.73 0.20 0.20 -0.04 2.12 1.76 2jkrS1 VAL 88 HG13 -0.65 -0.03 -0.13 -0.04 0.97 0.12 2jkrS1 VAL 88 HG23 -1.57 0.05 0.01 -0.04 0.95 -0.60 2jkrS1 GLU 89 H -0.30 0.54 -0.17 -0.55 8.60 8.13 2jkrS1 GLU 89 HA -0.18 -0.01 0.31 -0.75 4.29 3.65 2jkrS1 GLU 89 HB2 -0.10 0.09 0.15 -0.04 2.09 2.18 2jkrS1 GLU 89 HB3 -0.07 -0.05 0.00 -0.04 1.99 1.84 2jkrS1 GLU 89 HG2 -0.17 -0.05 0.01 -0.04 2.34 2.10 2jkrS1 GLU 89 HG3 -0.50 0.19 0.03 -0.04 2.34 2.03 2jkrS1 VAL 90 H -0.12 0.44 -0.36 -0.55 8.24 7.65 2jkrS1 VAL 90 HA -0.05 0.03 0.60 -0.75 4.13 3.95 2jkrS1 VAL 90 HB -0.07 0.15 0.17 -0.04 2.12 2.32 2jkrS1 VAL 90 HG13 -0.06 -0.01 -0.14 -0.04 0.97 0.71 2jkrS1 VAL 90 HG23 -0.02 0.06 0.03 -0.04 0.95 0.98 2jkrS1 LEU 91 H -0.24 0.62 -0.07 -0.55 8.37 8.13 2jkrS1 LEU 91 HA 0.09 0.01 0.34 -0.75 4.35 4.04 2jkrS1 LEU 91 HB2 -0.18 0.18 0.14 -0.04 1.64 1.75 2jkrS1 LEU 91 HB3 0.10 -0.09 -0.05 -0.04 1.64 1.56 2jkrS1 LEU 91 HG -0.83 0.20 -0.04 -0.04 1.64 0.94 2jkrS1 LEU 91 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.69 2jkrS1 LEU 91 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 2jkrS1 ASN 92 H -0.08 0.56 -0.28 -0.55 8.53 8.18 2jkrS1 ASN 92 HA 0.04 -0.13 0.38 -0.75 4.76 4.30 2jkrS1 ASN 92 HB2 -0.09 0.06 0.03 -0.04 2.88 2.83 2jkrS1 ASN 92 HB3 -0.08 0.16 0.02 -0.04 2.79 2.85 2jkrS1 ASN 92 HD21 -0.08 -0.03 0.01 -0.04 7.03 6.89 2jkrS1 ASN 92 HD22 -0.08 0.08 -0.05 -0.04 7.74 7.64 2jkrS1 GLU 93 H -0.02 0.35 -0.38 -0.55 8.60 8.01 2jkrS1 GLU 93 HA -0.04 0.06 0.77 -0.75 4.29 4.32 2jkrS1 GLU 93 HB2 -0.01 0.14 0.24 -0.04 2.09 2.42 2jkrS1 GLU 93 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 2jkrS1 GLU 93 HG2 -0.05 0.17 0.07 -0.04 2.34 2.49 2jkrS1 GLU 93 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 2jkrS1 TYR 94 H 0.08 0.61 0.06 -0.55 8.29 8.49 2jkrS1 TYR 94 HA -0.15 0.07 0.45 -0.75 4.56 4.18 2jkrS1 TYR 94 HB2 -0.20 0.00 0.07 -0.04 3.06 2.89 2jkrS1 TYR 94 HB3 -0.40 -0.01 0.11 -0.04 2.98 2.64 2jkrS1 TYR 94 HD2 -0.90 -0.02 -0.08 -0.04 7.15 6.11 2jkrS1 TYR 94 HE2 -0.28 0.05 -0.11 -0.04 6.85 6.47 2jkrS1 PHE 95 H 0.14 0.54 -0.10 -0.55 8.34 8.36 2jkrS1 PHE 95 HA -0.14 0.13 0.57 -0.75 4.62 4.42 2jkrS1 PHE 95 HB2 0.01 0.06 -0.01 -0.04 3.15 3.17 2jkrS1 PHE 95 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 2jkrS1 PHE 95 HD2 -0.01 0.11 0.02 -0.04 7.28 7.37 2jkrS1 PHE 95 HE2 0.05 -0.02 -0.07 -0.04 7.38 7.30 2jkrS1 PHE 95 HZ 0.12 -0.02 -0.17 -0.04 7.32 7.22 2jkrS1 HIS 96 H 0.10 0.07 -0.75 -0.55 8.41 7.28 2jkrS1 HIS 96 HA 0.02 0.12 0.44 -0.75 4.63 4.45 2jkrS1 HIS 96 HB2 -0.02 0.06 -0.19 -0.04 3.26 3.08 2jkrS1 HIS 96 HB3 0.00 0.08 0.09 -0.04 3.20 3.33 2jkrS1 HIS 96 HD2 -0.01 0.04 0.01 -0.04 6.97 6.97 2jkrS1 HIS 96 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 2jkrS1 ASN 97 H -0.17 0.14 0.13 -0.55 8.53 8.09 2jkrS1 ASN 97 HA -0.02 -0.04 0.34 -0.75 4.76 4.28 2jkrS1 ASN 97 HB2 0.14 0.09 -0.11 -0.04 2.88 2.96 2jkrS1 ASN 97 HB3 0.04 -0.03 0.18 -0.04 2.79 2.94 2jkrS1 ASN 97 HD21 0.06 -0.02 0.00 -0.04 7.03 7.04 2jkrS1 ASN 97 HD22 0.19 0.03 -0.05 -0.04 7.74 7.88 2jkrS1 VAL 98 H 0.02 -0.02 -0.19 -0.55 8.24 7.50 2jkrS1 VAL 98 HA 0.01 0.12 0.15 -0.75 4.13 3.66 2jkrS1 VAL 98 HB 0.10 0.08 -0.22 -0.04 2.12 2.04 2jkrS1 VAL 98 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.62 2jkrS1 VAL 98 HG23 -0.15 -0.00 -0.11 -0.04 0.95 0.64 2jkrS1 CYS 99 H -0.08 0.17 0.19 -0.55 8.50 8.23 2jkrS1 CYS 99 HA -0.00 0.16 0.44 -0.75 4.58 4.42 2jkrS1 CYS 99 HB2 0.00 -0.10 0.19 -0.04 2.97 3.02 2jkrS1 CYS 99 HB3 -0.00 0.28 -0.09 -0.04 2.97 3.11 2jkrS1 GLU 100 H 0.01 0.18 0.13 -0.55 8.60 8.37 2jkrS1 GLU 100 HA -0.00 0.11 0.27 -0.75 4.29 3.91 2jkrS1 GLU 100 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 2jkrS1 GLU 100 HB3 0.02 0.06 -0.09 -0.04 1.99 1.94 2jkrS1 GLU 100 HG2 0.01 0.06 -0.02 -0.04 2.34 2.35 2jkrS1 GLU 100 HG3 0.02 -0.04 0.00 -0.04 2.34 2.29 2jkrS1 LEU 101 H 0.02 0.09 -0.18 -0.55 8.37 7.76 2jkrS1 LEU 101 HA 0.13 0.06 0.38 -0.75 4.35 4.16 2jkrS1 LEU 101 HB2 0.02 0.00 0.09 -0.04 1.64 1.71 2jkrS1 LEU 101 HB3 0.07 0.07 -0.02 -0.04 1.64 1.72 2jkrS1 LEU 101 HG 0.06 -0.02 0.04 -0.04 1.64 1.68 2jkrS1 LEU 101 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 2jkrS1 LEU 101 HD23 0.21 -0.01 -0.00 -0.04 0.89 1.04 2jkrS1 ASP 102 H -0.07 0.12 -0.14 -0.55 8.40 7.76 2jkrS1 ASP 102 HA -0.09 0.05 0.35 -0.75 4.63 4.19 2jkrS1 ASP 102 HB2 -0.57 0.03 0.08 -0.04 2.71 2.20 2jkrS1 ASP 102 HB3 -0.65 0.08 0.05 -0.04 2.70 2.14 2jkrS1 LEU 103 H -0.17 0.30 -0.31 -0.55 8.37 7.64 2jkrS1 LEU 103 HA -0.15 0.01 0.25 -0.75 4.35 3.71 2jkrS1 LEU 103 HB2 -0.05 0.13 0.05 -0.04 1.64 1.73 2jkrS1 LEU 103 HB3 -0.04 0.04 0.06 -0.04 1.64 1.65 2jkrS1 LEU 103 HG -0.12 0.09 -0.08 -0.04 1.64 1.48 2jkrS1 LEU 103 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2jkrS1 LEU 103 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.50 2jkrS1 VAL 104 H 0.04 0.45 -0.23 -0.55 8.24 7.95 2jkrS1 VAL 104 HA 0.06 0.16 0.90 -0.75 4.13 4.50 2jkrS1 VAL 104 HB 0.07 -0.00 0.25 -0.04 2.12 2.40 2jkrS1 VAL 104 HG13 -0.22 -0.01 -0.09 -0.04 0.97 0.62 2jkrS1 VAL 104 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.91 2jkrS1 PHE 105 H 0.31 0.49 0.21 -0.55 8.34 8.79 2jkrS1 PHE 105 HA 0.15 0.02 0.36 -0.75 4.62 4.39 2jkrS1 PHE 105 HB2 0.03 0.05 0.08 -0.04 3.15 3.27 2jkrS1 PHE 105 HB3 0.07 0.01 0.07 -0.04 3.06 3.18 2jkrS1 PHE 105 HD2 0.04 0.03 0.08 -0.04 7.28 7.39 2jkrS1 PHE 105 HE2 0.03 -0.02 0.02 -0.04 7.38 7.37 2jkrS1 PHE 105 HZ 0.02 -0.00 0.01 -0.04 7.32 7.31 2jkrS1 ASN 106 H 0.13 0.40 -0.49 -0.55 8.53 8.01 2jkrS1 ASN 106 HA -0.05 0.17 0.94 -0.75 4.76 5.06 2jkrS1 ASN 106 HB2 0.01 0.53 0.12 -0.04 2.88 3.50 2jkrS1 ASN 106 HB3 0.20 -0.16 0.12 -0.04 2.79 2.91 2jkrS1 ASN 106 HD21 0.16 0.01 -0.03 -0.04 7.03 7.13 2jkrS1 ASN 106 HD22 0.10 -0.01 0.03 -0.04 7.74 7.82 2jkrS1 PHE 107 H 0.32 0.63 -0.24 -0.55 8.34 8.50 2jkrS1 PHE 107 HA 0.08 0.18 0.34 -0.75 4.62 4.47 2jkrS1 PHE 107 HB2 0.14 -0.03 0.14 -0.04 3.15 3.36 2jkrS1 PHE 107 HB3 0.06 0.22 0.29 -0.04 3.06 3.59 2jkrS1 PHE 107 HD2 0.19 0.11 -0.08 -0.04 7.28 7.46 2jkrS1 PHE 107 HE2 0.08 0.01 -0.00 -0.04 7.38 7.42 2jkrS1 PHE 107 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 2jkrS1 TYR 108 H -1.27 0.14 -0.24 -0.55 8.29 6.38 2jkrS1 TYR 108 HA -0.33 0.03 0.40 -0.75 4.56 3.91 2jkrS1 TYR 108 HB2 -0.35 0.00 0.09 -0.04 3.06 2.75 2jkrS1 TYR 108 HB3 -1.32 0.00 0.09 -0.04 2.98 1.72 2jkrS1 TYR 108 HD2 -0.28 -0.01 -0.12 -0.04 7.15 6.70 2jkrS1 TYR 108 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 2jkrS1 LYS 109 H -0.66 0.48 -0.10 -0.55 8.42 7.58 2jkrS1 LYS 109 HA -0.00 0.12 0.97 -0.75 4.32 4.65 2jkrS1 LYS 109 HB2 0.03 -0.01 0.11 -0.04 1.87 1.95 2jkrS1 LYS 109 HB3 -0.11 -0.00 0.07 -0.04 1.79 1.71 2jkrS1 LYS 109 HG2 -0.70 -0.02 0.09 -0.04 1.46 0.80 2jkrS1 LYS 109 HG3 0.10 0.04 -0.00 -0.04 1.46 1.55 2jkrS1 LYS 109 HD2 0.17 0.02 -0.01 -0.04 1.69 1.84 2jkrS1 LYS 109 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2jkrS1 LYS 109 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2jkrS1 LYS 109 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2jkrS1 VAL 110 H 0.09 0.42 -0.13 -0.55 8.24 8.08 2jkrS1 VAL 110 HA 0.20 0.02 0.54 -0.75 4.13 4.14 2jkrS1 VAL 110 HB 0.16 0.30 0.25 -0.04 2.12 2.79 2jkrS1 VAL 110 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 2jkrS1 VAL 110 HG23 0.13 0.02 -0.00 -0.04 0.95 1.06 2jkrS1 TYR 111 H 0.40 0.40 -0.14 -0.55 8.29 8.40 2jkrS1 TYR 111 HA 0.10 -0.03 0.37 -0.75 4.56 4.25 2jkrS1 TYR 111 HB2 0.08 0.20 0.10 -0.04 3.06 3.40 2jkrS1 TYR 111 HB3 0.07 -0.02 -0.02 -0.04 2.98 2.97 2jkrS1 TYR 111 HD2 0.11 0.13 0.06 -0.04 7.15 7.41 2jkrS1 TYR 111 HE2 0.18 0.03 -0.02 -0.04 6.85 7.00 2jkrS1 THR 112 H 0.14 0.24 -0.32 -0.55 8.28 7.79 2jkrS1 THR 112 HA 0.09 0.04 0.40 -0.75 4.39 4.17 2jkrS1 THR 112 HB 0.04 -0.02 0.08 -0.04 4.32 4.38 2jkrS1 THR 112 HG23 0.07 0.00 0.12 -0.04 1.22 1.38 2jkrS1 VAL 113 H 0.03 0.39 -0.20 -0.55 8.24 7.91 2jkrS1 VAL 113 HA -0.05 0.05 0.50 -0.75 4.13 3.88 2jkrS1 VAL 113 HB 0.13 0.15 0.21 -0.04 2.12 2.58 2jkrS1 VAL 113 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.84 2jkrS1 VAL 113 HG23 -0.31 0.04 0.03 -0.04 0.95 0.67 2jkrS1 VAL 114 H 0.22 0.59 0.04 -0.55 8.24 8.54 2jkrS1 VAL 114 HA 0.18 -0.02 0.36 -0.75 4.13 3.90 2jkrS1 VAL 114 HB 0.07 0.06 0.14 -0.04 2.12 2.34 2jkrS1 VAL 114 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 2jkrS1 VAL 114 HG23 -0.08 -0.02 -0.03 -0.04 0.95 0.77 2jkrS1 ASP 115 H 0.13 0.59 -0.14 -0.55 8.40 8.43 2jkrS1 ASP 115 HA 0.17 0.41 0.47 -0.75 4.63 4.93 2jkrS1 ASP 115 HB2 0.11 0.09 0.09 -0.04 2.71 2.95 2jkrS1 ASP 115 HB3 0.11 -0.06 0.09 -0.04 2.70 2.80 2jkrS1 GLU 116 H 0.05 0.41 -0.56 -0.55 8.60 7.95 2jkrS1 GLU 116 HA 0.00 0.04 0.68 -0.75 4.29 4.26 2jkrS1 GLU 116 HB2 -0.01 0.20 0.20 -0.04 2.09 2.44 2jkrS1 GLU 116 HB3 -0.02 0.07 0.14 -0.04 1.99 2.15 2jkrS1 GLU 116 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 2jkrS1 GLU 116 HG3 -0.03 -0.11 0.03 -0.04 2.34 2.19 2jkrS1 MET 117 H -0.04 0.56 -0.06 -0.55 8.47 8.38 2jkrS1 MET 117 HA -0.23 -0.04 0.80 -0.75 4.52 4.30 2jkrS1 MET 117 HB2 -0.39 0.05 0.05 -0.04 2.15 1.82 2jkrS1 MET 117 HB3 -0.52 -0.01 0.10 -0.04 2.03 1.56 2jkrS1 MET 117 HG2 -0.07 -0.07 -0.20 -0.04 2.63 2.25 2jkrS1 MET 117 HG3 0.02 0.21 -0.05 -0.04 2.56 2.71 2jkrS1 MET 117 HE3 -0.03 0.02 -0.17 -0.04 2.10 1.88 2jkrS1 PHE 118 H 0.00 0.48 0.07 -0.55 8.34 8.34 2jkrS1 PHE 118 HA -0.04 0.13 0.74 -0.75 4.62 4.70 2jkrS1 PHE 118 HB2 0.03 -0.02 -0.09 -0.04 3.15 3.03 2jkrS1 PHE 118 HB3 -0.13 -0.03 -0.21 -0.04 3.06 2.65 2jkrS1 PHE 118 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.01 2jkrS1 PHE 118 HE2 -0.21 -0.05 -0.11 -0.04 7.38 6.98 2jkrS1 PHE 118 HZ 0.02 -0.10 -0.21 -0.04 7.32 6.99 2jkrS1 LEU 119 H 0.04 0.65 0.07 -0.55 8.37 8.58 2jkrS1 LEU 119 HA 0.22 0.08 0.80 -0.75 4.35 4.69 2jkrS1 LEU 119 HB2 0.08 0.19 -0.27 -0.04 1.64 1.60 2jkrS1 LEU 119 HB3 0.04 -0.00 -0.02 -0.04 1.64 1.62 2jkrS1 LEU 119 HG 0.08 -0.04 -0.12 -0.04 1.64 1.52 2jkrS1 LEU 119 HD13 0.13 0.00 0.09 -0.04 0.93 1.11 2jkrS1 LEU 119 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 2jkrS1 ALA 120 H 0.28 0.17 0.11 -0.55 8.40 8.41 2jkrS1 ALA 120 HA 0.17 0.05 0.37 -0.75 4.34 4.18 2jkrS1 ALA 120 HB3 0.04 0.07 0.04 -0.04 1.41 1.52 2jkrS1 GLY 121 H -1.11 0.04 -0.27 -0.55 8.43 6.55 2jkrS1 GLY 121 HA2 -0.75 0.11 0.32 -0.51 4.01 3.18 2jkrS1 GLY 121 HA3 -0.22 0.17 0.49 -0.51 4.01 3.94 2jkrS1 GLU 122 H -0.14 0.39 -0.61 -0.55 8.60 7.70 2jkrS1 GLU 122 HA 0.03 0.11 0.95 -0.75 4.29 4.62 2jkrS1 GLU 122 HB2 -0.01 0.10 0.03 -0.04 2.09 2.17 2jkrS1 GLU 122 HB3 0.02 0.07 0.07 -0.04 1.99 2.10 2jkrS1 GLU 122 HG2 -0.02 0.07 -0.09 -0.04 2.34 2.26 2jkrS1 GLU 122 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2jkrS1 ILE 123 H 0.15 0.07 0.12 -0.55 8.25 8.03 2jkrS1 ILE 123 HA 0.18 0.15 0.68 -0.75 4.18 4.44 2jkrS1 ILE 123 HB 0.03 -0.05 0.10 -0.04 1.89 1.93 2jkrS1 ILE 123 HG12 0.30 0.08 0.04 -0.04 1.49 1.87 2jkrS1 ILE 123 HG13 0.41 -0.04 0.02 -0.04 1.21 1.56 2jkrS1 ILE 123 HG23 -0.06 0.03 -0.26 -0.04 0.93 0.60 2jkrS1 ILE 123 HD13 -0.15 -0.02 -0.03 -0.04 0.88 0.63 2jkrS1 ARG 124 H -0.18 0.67 -0.01 -0.55 8.46 8.39 2jkrS1 ARG 124 HA -0.03 0.20 0.95 -0.75 4.34 4.71 2jkrS1 ARG 124 HB2 -0.01 -0.08 -0.31 -0.04 1.90 1.46 2jkrS1 ARG 124 HB3 -0.07 0.01 -0.22 -0.04 1.80 1.48 2jkrS1 ARG 124 HG2 -0.02 -0.05 -0.22 -0.04 1.67 1.34 2jkrS1 ARG 124 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.52 2jkrS1 ARG 124 HD2 0.01 -0.09 -0.06 -0.04 3.22 3.04 2jkrS1 ARG 124 HD3 0.01 0.13 -0.17 -0.04 3.22 3.16 2jkrS1 GLU 125 H -0.12 0.30 0.26 -0.55 8.60 8.48 2jkrS1 GLU 125 HA -0.06 0.13 1.00 -0.75 4.29 4.61 2jkrS1 GLU 125 HB2 -0.07 0.38 0.14 -0.04 2.09 2.51 2jkrS1 GLU 125 HB3 -0.06 -0.12 -0.11 -0.04 1.99 1.66 2jkrS1 GLU 125 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2jkrS1 GLU 125 HG3 -0.03 0.01 -0.02 -0.04 2.34 2.26 2jkrS1 THR 126 H -0.05 0.03 0.16 -0.55 8.28 7.87 2jkrS1 THR 126 HA -0.07 0.27 0.88 -0.75 4.39 4.72 2jkrS1 THR 126 HB -0.03 -0.02 0.01 -0.04 4.32 4.24 2jkrS1 THR 126 HG23 -0.05 0.02 -0.14 -0.04 1.22 1.01 2jkrS1 SER 127 H -0.03 0.00 0.12 -0.55 8.46 8.00 2jkrS1 SER 127 HA -0.02 0.11 0.38 -0.75 4.49 4.21 2jkrS1 SER 127 HB2 -0.02 0.11 0.16 -0.04 3.95 4.16 2jkrS1 SER 127 HB3 -0.02 -0.02 0.24 -0.04 3.93 4.09 2jkrS1 GLN 128 H -0.01 0.29 0.28 -0.55 8.47 8.48 2jkrS1 GLN 128 HA -0.02 0.10 0.28 -0.75 4.36 3.96 2jkrS1 GLN 128 HB2 -0.01 -0.04 0.10 -0.04 2.15 2.16 2jkrS1 GLN 128 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 2jkrS1 GLN 128 HG2 -0.01 0.11 0.06 -0.04 2.40 2.51 2jkrS1 GLN 128 HG3 -0.00 0.04 0.16 -0.04 2.39 2.55 2jkrS1 GLN 128 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 2jkrS1 GLN 128 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2jkrS1 THR 129 H -0.01 -0.02 -0.47 -0.55 8.28 7.23 2jkrS1 THR 129 HA -0.01 0.13 0.29 -0.75 4.39 4.05 2jkrS1 THR 129 HB -0.01 -0.06 0.08 -0.04 4.32 4.28 2jkrS1 THR 129 HG23 -0.00 0.03 -0.05 -0.04 1.22 1.16 2jkrS1 LYS 130 H -0.01 0.05 -0.02 -0.55 8.42 7.88 2jkrS1 LYS 130 HA -0.01 0.09 0.47 -0.75 4.32 4.11 2jkrS1 LYS 130 HB2 -0.02 0.03 0.07 -0.04 1.87 1.91 2jkrS1 LYS 130 HB3 -0.01 0.05 0.06 -0.04 1.79 1.85 2jkrS1 LYS 130 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 2jkrS1 LYS 130 HG3 -0.01 -0.08 0.12 -0.04 1.46 1.44 2jkrS1 LYS 130 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2jkrS1 LYS 130 HD3 -0.01 0.05 0.03 -0.04 1.68 1.70 2jkrS1 LYS 130 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2jkrS1 LYS 130 HE3 -0.01 0.03 0.01 -0.04 2.99 2.99 2jkrS1 VAL 131 H -0.03 0.51 -0.12 -0.55 8.24 8.06 2jkrS1 VAL 131 HA -0.04 0.04 0.36 -0.75 4.13 3.74 2jkrS1 VAL 131 HB -0.04 -0.04 -0.10 -0.04 2.12 1.90 2jkrS1 VAL 131 HG13 -0.03 0.10 -0.15 -0.04 0.97 0.85 2jkrS1 VAL 131 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.76 2jkrS1 LEU 132 H -0.02 0.51 -0.30 -0.55 8.37 8.01 2jkrS1 LEU 132 HA -0.03 0.05 0.63 -0.75 4.35 4.25 2jkrS1 LEU 132 HB2 -0.01 0.13 0.19 -0.04 1.64 1.90 2jkrS1 LEU 132 HB3 0.00 -0.02 -0.04 -0.04 1.64 1.55 2jkrS1 LEU 132 HG -0.02 0.05 0.08 -0.04 1.64 1.72 2jkrS1 LEU 132 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2jkrS1 LEU 132 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2jkrS1 LYS 133 H -0.01 0.53 -0.02 -0.55 8.42 8.37 2jkrS1 LYS 133 HA 0.00 0.02 0.34 -0.75 4.32 3.92 2jkrS1 LYS 133 HB2 -0.00 0.04 0.15 -0.04 1.87 2.02 2jkrS1 LYS 133 HB3 -0.01 0.05 0.22 -0.04 1.79 2.01 2jkrS1 LYS 133 HG2 -0.00 0.00 -0.09 -0.04 1.46 1.33 2jkrS1 LYS 133 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2jkrS1 LYS 133 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2jkrS1 LYS 133 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 2jkrS1 LYS 133 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2jkrS1 LYS 133 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2jkrS1 GLN 134 H -0.02 0.52 -0.25 -0.55 8.47 8.17 2jkrS1 GLN 134 HA -0.01 0.03 0.54 -0.75 4.36 4.17 2jkrS1 GLN 134 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.14 2jkrS1 GLN 134 HB3 -0.03 0.07 0.12 -0.04 2.02 2.14 2jkrS1 GLN 134 HG2 -0.02 0.02 -0.06 -0.04 2.40 2.30 2jkrS1 GLN 134 HG3 -0.02 -0.04 -0.30 -0.04 2.39 2.00 2jkrS1 GLN 134 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jkrS1 GLN 134 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 2jkrS1 LEU 135 H -0.05 0.51 0.01 -0.55 8.37 8.29 2jkrS1 LEU 135 HA -0.08 -0.05 0.42 -0.75 4.35 3.88 2jkrS1 LEU 135 HB2 -0.09 0.09 0.15 -0.04 1.64 1.76 2jkrS1 LEU 135 HB3 -0.37 -0.04 0.02 -0.04 1.64 1.21 2jkrS1 LEU 135 HG -0.15 0.30 0.17 -0.04 1.64 1.93 2jkrS1 LEU 135 HD13 -0.45 -0.04 -0.04 -0.04 0.93 0.36 2jkrS1 LEU 135 HD23 -0.26 -0.03 -0.05 -0.04 0.89 0.52 2jkrS1 LEU 136 H 0.02 0.39 -0.55 -0.55 8.37 7.68 2jkrS1 LEU 136 HA 0.07 0.08 0.52 -0.75 4.35 4.26 2jkrS1 LEU 136 HB2 0.02 0.09 0.01 -0.04 1.64 1.71 2jkrS1 LEU 136 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 2jkrS1 LEU 136 HG 0.05 0.10 -0.05 -0.04 1.64 1.70 2jkrS1 LEU 136 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 2jkrS1 LEU 136 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2jkrS1 MET 137 H 0.01 0.20 -0.10 -0.55 8.47 8.04 2jkrS1 MET 137 HA 0.01 0.02 0.79 -0.75 4.52 4.59 2jkrS1 MET 137 HB2 0.01 -0.01 0.16 -0.04 2.15 2.26 2jkrS1 MET 137 HB3 0.00 0.03 0.29 -0.04 2.03 2.32 2jkrS1 MET 137 HG2 0.01 -0.03 -0.00 -0.04 2.63 2.56 2jkrS1 MET 137 HG3 0.00 -0.07 0.00 -0.04 2.56 2.46 2jkrS1 MET 137 HE3 0.01 -0.02 -0.06 -0.04 2.10 1.99 2jkrS1 LEU 138 H 0.01 0.43 0.09 -0.55 8.37 8.35 2jkrS1 LEU 138 HA 0.02 -0.03 0.56 -0.75 4.35 4.15 2jkrS1 LEU 138 HB2 0.02 0.20 -0.01 -0.04 1.64 1.82 2jkrS1 LEU 138 HB3 0.03 -0.11 0.15 -0.04 1.64 1.67 2jkrS1 LEU 138 HG 0.00 0.15 0.07 -0.04 1.64 1.82 2jkrS1 LEU 138 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2jkrS1 LEU 138 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 2jkrS1 GLN 139 H 0.05 0.10 0.11 -0.55 8.47 8.18 2jkrS1 GLN 139 HA 0.05 -0.02 0.40 -0.75 4.36 4.03 2jkrS1 GLN 139 HB2 0.11 -0.01 -0.23 -0.04 2.15 1.97 2jkrS1 GLN 139 HB3 0.05 0.49 0.28 -0.04 2.02 2.80 2jkrS1 GLN 139 HG2 0.00 0.02 -0.01 -0.04 2.40 2.38 2jkrS1 GLN 139 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 2jkrS1 GLN 139 HE21 -0.31 -0.05 -0.01 -0.04 6.97 6.56 2jkrS1 GLN 139 HE22 -0.18 0.03 -0.01 -0.04 7.69 7.49 2jkrS1 SER 140 H 0.02 0.66 -1.13 -0.55 8.46 7.47 2jkrS1 SER 140 HA 0.01 0.07 0.69 -0.75 4.49 4.51 2jkrS1 SER 140 HB2 0.01 -0.13 0.14 -0.04 3.95 3.93 2jkrS1 SER 140 HB3 0.01 0.21 0.12 -0.04 3.93 4.23 2jkrS1 LEU 141 H 0.02 -0.07 -0.29 -0.55 8.37 7.48 2jkrS1 LEU 141 HA 0.01 0.07 0.65 -0.75 4.35 4.33 2jkrS1 LEU 141 HB2 0.03 -0.18 0.14 -0.04 1.64 1.58 2jkrS1 LEU 141 HB3 0.02 0.15 -0.05 -0.04 1.64 1.72 2jkrS1 LEU 141 HG 0.02 0.03 0.07 -0.04 1.64 1.71 2jkrS1 LEU 141 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2jkrS1 LEU 141 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2jkrS1 GLU 142 H 0.01 0.13 0.07 -0.55 8.60 8.26 2jkrS1 GLU 142 HA 0.01 0.13 0.29 -0.75 4.29 3.97 2jkrS1 GLU 142 HB2 0.01 0.05 0.09 -0.04 2.09 2.19 2jkrS1 GLU 142 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2jkrS1 GLU 142 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 2jkrS1 GLU 142 HG3 0.01 0.01 0.04 -0.04 2.34 2.35