============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 12 1.000 13.441 28.587 21.261 -99.200 -91.000 HIS 19 0.900 9.932 25.063 5.398 -99.200 -91.000 TRP 27 1.040 16.167 30.479 8.570 -99.200 -91.000 TRP6 27 1.020 16.674 28.158 8.656 -99.200 -91.000 TYR 47 0.840 9.349 19.498 9.930 -99.200 -91.000 TYR 52 0.840 13.120 21.465 2.355 -99.200 -91.000 TRP 72 1.040 12.189 30.902 15.970 -99.200 -91.000 TRP6 72 1.020 12.795 28.631 15.621 -99.200 -91.000 HIS 83 0.900 11.360 38.513 22.915 -99.200 -91.000 HIS 85 0.900 13.931 32.078 20.454 -99.200 -91.000 PHE 86 1.000 23.801 32.032 17.623 -99.200 -91.000 TYR 90 0.840 19.437 18.221 13.405 -99.200 -91.000 PHE 97 1.000 27.755 12.574 2.924 -99.200 -91.000 PHE 110 1.000 40.915 18.116 3.047 -99.200 -91.000 HIS 112 0.900 41.762 11.960 4.382 -99.200 -91.000 HIS 122 0.900 27.989 17.182 13.018 -99.200 -91.000 HIS 124 0.900 33.571 9.385 17.741 -99.200 -91.000 TRP 125 1.040 32.703 10.563 12.841 -99.200 -91.000 TRP6 125 1.020 34.781 9.436 12.797 -99.200 -91.000 HIS 126 0.900 32.769 20.061 16.795 -99.200 -91.000 HIS 141 0.900 38.635 28.436 9.208 -99.200 -91.000 TYR 143 0.840 32.941 19.892 12.174 -99.200 -91.000 PHE 154 1.000 27.180 11.582 8.797 -99.200 -91.000 PHE 159 1.000 40.557 16.898 10.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktmB1 ALA 26 HA -0.02 -0.05 0.16 -0.75 4.34 3.68 3ktmB1 ALA 26 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 3ktmB1 GLY 27 H -0.02 0.08 0.03 -0.55 8.43 7.98 3ktmB1 GLY 27 HA2 -0.02 0.14 0.58 -0.51 4.01 4.20 3ktmB1 GLY 27 HA3 -0.02 -0.04 0.38 -0.51 4.01 3.82 3ktmB1 LEU 28 H -0.03 0.42 0.09 -0.55 8.37 8.31 3ktmB1 LEU 28 HA -0.03 0.07 0.66 -0.75 4.35 4.30 3ktmB1 LEU 28 HB2 -0.03 0.05 0.02 -0.04 1.64 1.63 3ktmB1 LEU 28 HB3 -0.04 -0.00 0.07 -0.04 1.64 1.63 3ktmB1 LEU 28 HG -0.03 -0.10 -0.41 -0.04 1.64 1.06 3ktmB1 LEU 28 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 3ktmB1 LEU 28 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 3ktmB1 LEU 29 H -0.05 0.07 0.13 -0.55 8.37 7.98 3ktmB1 LEU 29 HA -0.05 0.30 0.97 -0.75 4.35 4.83 3ktmB1 LEU 29 HB2 -0.06 -0.06 -0.01 -0.04 1.64 1.47 3ktmB1 LEU 29 HB3 -0.05 0.06 0.10 -0.04 1.64 1.71 3ktmB1 LEU 29 HG -0.03 -0.05 -0.05 -0.04 1.64 1.46 3ktmB1 LEU 29 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.79 3ktmB1 LEU 29 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 3ktmB1 ALA 30 H -0.07 0.54 0.25 -0.55 8.40 8.57 3ktmB1 ALA 30 HA -0.09 0.04 0.49 -0.75 4.34 4.03 3ktmB1 ALA 30 HB3 -0.13 -0.02 -0.00 -0.04 1.41 1.22 3ktmB1 GLU 31 H -0.10 0.07 0.13 -0.55 8.60 8.15 3ktmB1 GLU 31 HA -0.11 0.10 0.35 -0.75 4.29 3.87 3ktmB1 GLU 31 HB2 -0.08 -0.00 0.12 -0.04 2.09 2.09 3ktmB1 GLU 31 HB3 -0.08 -0.06 0.11 -0.04 1.99 1.91 3ktmB1 GLU 31 HG2 -0.07 0.10 -0.24 -0.04 2.34 2.08 3ktmB1 GLU 31 HG3 -0.09 0.05 0.05 -0.04 2.34 2.32 3ktmB1 PRO 32 HA -0.24 0.05 0.57 -0.51 4.44 4.31 3ktmB1 PRO 32 HB2 -1.04 -0.02 0.05 -0.04 2.28 1.23 3ktmB1 PRO 32 HB3 -1.05 0.03 0.14 -0.04 2.02 1.11 3ktmB1 PRO 32 HG2 -0.23 0.19 0.21 -0.04 2.03 2.16 3ktmB1 PRO 32 HG3 -0.32 -0.01 0.08 -0.04 2.03 1.74 3ktmB1 PRO 32 HD2 -0.15 0.03 0.24 -0.04 3.68 3.76 3ktmB1 PRO 32 HD3 -0.20 0.18 0.19 -0.04 3.65 3.78 3ktmB1 GLN 33 H 0.18 0.19 0.33 -0.55 8.47 8.62 3ktmB1 GLN 33 HA 0.21 0.01 0.65 -0.75 4.36 4.48 3ktmB1 GLN 33 HB2 0.28 0.05 -0.02 -0.04 2.15 2.43 3ktmB1 GLN 33 HB3 0.10 0.03 0.00 -0.04 2.02 2.11 3ktmB1 GLN 33 HG2 -0.08 0.16 -0.19 -0.04 2.40 2.24 3ktmB1 GLN 33 HG3 0.03 -0.10 -0.16 -0.04 2.39 2.13 3ktmB1 GLN 33 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 3ktmB1 GLN 33 HE22 -0.28 0.04 -0.10 -0.04 7.69 7.31 3ktmB1 ILE 34 H 0.37 0.46 0.35 -0.55 8.25 8.88 3ktmB1 ILE 34 HA 0.52 0.28 1.20 -0.75 4.18 5.43 3ktmB1 ILE 34 HB 0.45 0.09 0.09 -0.04 1.89 2.48 3ktmB1 ILE 34 HG12 0.30 0.03 -0.05 -0.04 1.49 1.73 3ktmB1 ILE 34 HG13 0.34 -0.04 0.14 -0.04 1.21 1.61 3ktmB1 ILE 34 HG23 0.33 -0.00 -0.17 -0.04 0.93 1.04 3ktmB1 ILE 34 HD13 0.16 -0.03 -0.29 -0.04 0.88 0.69 3ktmB1 ALA 35 H 0.24 0.83 0.29 -0.55 8.40 9.22 3ktmB1 ALA 35 HA 0.21 0.11 0.83 -0.75 4.34 4.74 3ktmB1 ALA 35 HB3 -0.33 0.02 -0.13 -0.04 1.41 0.93 3ktmB1 MET 36 H 0.27 0.24 0.10 -0.55 8.47 8.53 3ktmB1 MET 36 HA 0.44 0.20 0.94 -0.75 4.52 5.34 3ktmB1 MET 36 HB2 0.11 0.07 0.03 -0.04 2.15 2.31 3ktmB1 MET 36 HB3 0.08 -0.12 0.05 -0.04 2.03 2.00 3ktmB1 MET 36 HG2 0.07 0.08 -0.26 -0.04 2.63 2.48 3ktmB1 MET 36 HG3 0.14 -0.00 -0.30 -0.04 2.56 2.36 3ktmB1 MET 36 HE3 -0.08 0.04 -0.03 -0.04 2.10 1.99 3ktmB1 PHE 37 H 0.23 0.14 -0.13 -0.55 8.34 8.03 3ktmB1 PHE 37 HA -0.25 0.11 0.53 -0.75 4.62 4.26 3ktmB1 PHE 37 HB2 -1.41 0.08 -0.28 -0.04 3.15 1.50 3ktmB1 PHE 37 HB3 -1.12 -0.01 -0.02 -0.04 3.06 1.86 3ktmB1 PHE 37 HD2 -0.41 -0.02 -0.14 -0.04 7.28 6.67 3ktmB1 PHE 37 HE2 -0.47 -0.01 -0.04 -0.04 7.38 6.82 3ktmB1 PHE 37 HZ -0.67 -0.02 -0.03 -0.04 7.32 6.56 3ktmB1 CYS 38 H -0.27 0.13 0.05 -0.55 8.50 7.86 3ktmB1 CYS 38 HA -0.06 -0.11 0.45 -0.75 4.58 4.10 3ktmB1 CYS 38 HB2 -0.27 0.04 0.10 -0.04 2.97 2.80 3ktmB1 CYS 38 HB3 -0.12 0.05 0.02 -0.04 2.97 2.88 3ktmB1 GLY 39 H 0.01 0.07 0.24 -0.55 8.43 8.21 3ktmB1 GLY 39 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 3ktmB1 GLY 39 HA3 0.05 0.20 0.82 -0.51 4.01 4.56 3ktmB1 ARG 40 H 0.14 0.13 0.05 -0.55 8.46 8.22 3ktmB1 ARG 40 HA 0.17 0.18 0.77 -0.75 4.34 4.70 3ktmB1 ARG 40 HB2 0.32 0.10 -0.04 -0.04 1.90 2.24 3ktmB1 ARG 40 HB3 0.45 -0.03 0.11 -0.04 1.80 2.28 3ktmB1 ARG 40 HG2 0.22 -0.01 -0.49 -0.04 1.67 1.34 3ktmB1 ARG 40 HG3 0.10 -0.07 -0.18 -0.04 1.67 1.49 3ktmB1 ARG 40 HD2 0.17 -0.08 -0.40 -0.04 3.22 2.87 3ktmB1 ARG 40 HD3 0.15 0.13 0.33 -0.04 3.22 3.79 3ktmB1 LEU 41 H 0.22 0.67 0.27 -0.55 8.37 8.98 3ktmB1 LEU 41 HA 0.11 0.17 0.67 -0.75 4.35 4.55 3ktmB1 LEU 41 HB2 0.12 -0.03 0.10 -0.04 1.64 1.78 3ktmB1 LEU 41 HB3 0.10 -0.06 0.05 -0.04 1.64 1.69 3ktmB1 LEU 41 HG 0.09 0.01 -0.51 -0.04 1.64 1.19 3ktmB1 LEU 41 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.76 3ktmB1 LEU 41 HD23 0.06 -0.01 -0.44 -0.04 0.89 0.46 3ktmB1 ASN 42 H 0.06 0.35 0.19 -0.55 8.53 8.57 3ktmB1 ASN 42 HA 0.23 0.04 0.42 -0.75 4.76 4.69 3ktmB1 ASN 42 HB2 -0.02 -0.07 -0.05 -0.04 2.88 2.71 3ktmB1 ASN 42 HB3 0.11 0.11 -0.03 -0.04 2.79 2.93 3ktmB1 ASN 42 HD21 -0.45 0.22 -0.37 -0.04 7.03 6.39 3ktmB1 ASN 42 HD22 -0.85 -0.05 -0.23 -0.04 7.74 6.57 3ktmB1 MET 43 H 0.08 0.66 0.41 -0.55 8.47 9.06 3ktmB1 MET 43 HA -0.03 0.37 0.95 -0.75 4.52 5.05 3ktmB1 MET 43 HB2 -0.60 -0.09 0.08 -0.04 2.15 1.50 3ktmB1 MET 43 HB3 -0.32 -0.00 0.01 -0.04 2.03 1.68 3ktmB1 MET 43 HG2 -0.79 0.07 -0.33 -0.04 2.63 1.54 3ktmB1 MET 43 HG3 -2.30 -0.05 -0.17 -0.04 2.56 0.00 3ktmB1 MET 43 HE3 -0.99 0.04 -0.25 -0.04 2.10 0.86 3ktmB1 HIS 44 H 0.01 0.63 0.36 -0.55 8.41 8.87 3ktmB1 HIS 44 HA 0.44 0.19 0.96 -0.75 4.63 5.47 3ktmB1 HIS 44 HB2 0.07 0.02 0.10 -0.04 3.26 3.42 3ktmB1 HIS 44 HB3 0.10 -0.06 -0.15 -0.04 3.20 3.04 3ktmB1 HIS 44 HD2 -0.17 0.20 -0.21 -0.04 6.97 6.75 3ktmB1 HIS 44 HE1 -0.04 0.10 -0.06 -0.04 7.75 7.70 3ktmB1 MET 45 H 0.24 0.52 0.35 -0.55 8.47 9.04 3ktmB1 MET 45 HA -0.53 0.10 0.55 -0.75 4.52 3.88 3ktmB1 MET 45 HB2 -0.81 -0.01 0.01 -0.04 2.15 1.31 3ktmB1 MET 45 HB3 -0.12 -0.14 0.18 -0.04 2.03 1.91 3ktmB1 MET 45 HG2 -0.33 0.14 -0.21 -0.04 2.63 2.19 3ktmB1 MET 45 HG3 -0.23 -0.09 -0.60 -0.04 2.56 1.60 3ktmB1 MET 45 HE3 -1.30 -0.03 -0.10 -0.04 2.10 0.62 3ktmB1 ASN 46 H -0.24 0.71 0.20 -0.55 8.53 8.66 3ktmB1 ASN 46 HA 0.05 0.11 0.64 -0.75 4.76 4.81 3ktmB1 ASN 46 HB2 -0.10 0.11 0.09 -0.04 2.88 2.94 3ktmB1 ASN 46 HB3 -0.10 -0.06 0.26 -0.04 2.79 2.85 3ktmB1 ASN 46 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 3ktmB1 ASN 46 HD22 -0.01 0.07 0.02 -0.04 7.74 7.78 3ktmB1 VAL 47 H 0.15 0.34 0.09 -0.55 8.24 8.27 3ktmB1 VAL 47 HA -0.06 0.08 0.24 -0.75 4.13 3.63 3ktmB1 VAL 47 HB -0.05 0.03 0.11 -0.04 2.12 2.16 3ktmB1 VAL 47 HG13 -0.01 0.07 0.02 -0.04 0.97 1.01 3ktmB1 VAL 47 HG23 0.07 -0.00 -0.03 -0.04 0.95 0.94 3ktmB1 GLN 48 H -0.00 -0.01 -0.56 -0.55 8.47 7.35 3ktmB1 GLN 48 HA -0.02 0.21 0.68 -0.75 4.36 4.48 3ktmB1 GLN 48 HB2 -0.01 -0.01 0.00 -0.04 2.15 2.09 3ktmB1 GLN 48 HB3 -0.01 0.05 0.04 -0.04 2.02 2.06 3ktmB1 GLN 48 HG2 0.01 0.04 -0.08 -0.04 2.40 2.33 3ktmB1 GLN 48 HG3 0.02 -0.09 -0.01 -0.04 2.39 2.28 3ktmB1 GLN 48 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 3ktmB1 GLN 48 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 3ktmB1 ASN 49 H -0.05 0.14 0.07 -0.55 8.53 8.14 3ktmB1 ASN 49 HA -0.04 0.28 0.98 -0.75 4.76 5.23 3ktmB1 ASN 49 HB2 -0.04 0.02 0.16 -0.04 2.88 2.98 3ktmB1 ASN 49 HB3 -0.03 0.03 -0.00 -0.04 2.79 2.74 3ktmB1 ASN 49 HD21 -0.03 0.03 0.01 -0.04 7.03 6.99 3ktmB1 ASN 49 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.69 3ktmB1 GLY 50 H -0.10 0.38 0.02 -0.55 8.43 8.19 3ktmB1 GLY 50 HA2 -0.17 -0.01 0.27 -0.51 4.01 3.58 3ktmB1 GLY 50 HA3 -0.12 0.10 0.39 -0.51 4.01 3.88 3ktmB1 LYS 51 H -0.12 0.00 -0.41 -0.55 8.42 7.33 3ktmB1 LYS 51 HA -0.17 0.16 0.76 -0.75 4.32 4.32 3ktmB1 LYS 51 HB2 -0.06 -0.03 0.00 -0.04 1.87 1.74 3ktmB1 LYS 51 HB3 -0.02 0.02 0.12 -0.04 1.79 1.88 3ktmB1 LYS 51 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 3ktmB1 LYS 51 HG3 -0.06 0.14 -0.09 -0.04 1.46 1.41 3ktmB1 LYS 51 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 3ktmB1 LYS 51 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 3ktmB1 LYS 51 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 3ktmB1 LYS 51 HE3 -0.03 0.07 0.04 -0.04 2.99 3.03 3ktmB1 TRP 52 H 0.11 0.12 0.17 -0.55 7.97 7.83 3ktmB1 TRP 52 HA -0.16 0.13 0.71 -0.75 4.62 4.54 3ktmB1 TRP 52 HB2 -0.18 0.01 0.07 -0.04 3.23 3.08 3ktmB1 TRP 52 HB3 -0.25 0.04 -0.02 -0.04 3.23 2.95 3ktmB1 TRP 52 HD1 -0.06 -0.01 0.06 -0.04 7.22 7.17 3ktmB1 TRP 52 HE1 0.01 0.03 -0.07 -0.04 10.20 10.12 3ktmB1 TRP 52 HE3 -0.11 0.05 -0.45 -0.04 7.59 7.03 3ktmB1 TRP 52 HZ2 0.03 0.02 -0.13 -0.04 7.44 7.32 3ktmB1 TRP 52 HZ3 0.08 0.01 -0.45 -0.04 7.13 6.72 3ktmB1 TRP 52 HH2 0.07 -0.04 -0.27 -0.04 7.19 6.91 3ktmB1 ASP 53 H -0.13 0.58 0.40 -0.55 8.40 8.70 3ktmB1 ASP 53 HA -0.07 0.16 0.88 -0.75 4.63 4.84 3ktmB1 ASP 53 HB2 -0.53 0.02 0.04 -0.04 2.71 2.20 3ktmB1 ASP 53 HB3 -0.07 0.05 0.06 -0.04 2.70 2.71 3ktmB1 SER 54 H -0.03 0.10 0.11 -0.55 8.46 8.10 3ktmB1 SER 54 HA -0.04 0.24 0.66 -0.75 4.49 4.60 3ktmB1 SER 54 HB2 -0.04 0.05 0.07 -0.04 3.95 3.99 3ktmB1 SER 54 HB3 0.02 0.03 0.00 -0.04 3.93 3.94 3ktmB1 ASP 55 H 0.10 0.16 0.10 -0.55 8.40 8.21 3ktmB1 ASP 55 HA 0.22 0.15 0.38 -0.75 4.63 4.62 3ktmB1 ASP 55 HB2 0.16 0.15 0.14 -0.04 2.71 3.11 3ktmB1 ASP 55 HB3 0.10 -0.13 0.14 -0.04 2.70 2.77 3ktmB1 PRO 56 HA 0.04 0.14 0.41 -0.51 4.44 4.51 3ktmB1 PRO 56 HB2 -0.03 -0.03 0.08 -0.04 2.28 2.25 3ktmB1 PRO 56 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 3ktmB1 PRO 56 HG2 -0.22 0.09 0.10 -0.04 2.03 1.96 3ktmB1 PRO 56 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 3ktmB1 PRO 56 HD2 -0.01 -0.00 0.18 -0.04 3.68 3.81 3ktmB1 PRO 56 HD3 0.07 0.23 0.21 -0.04 3.65 4.12 3ktmB1 SER 57 H 0.05 0.04 -0.14 -0.55 8.46 7.86 3ktmB1 SER 57 HA 0.02 0.23 0.58 -0.75 4.49 4.57 3ktmB1 SER 57 HB2 0.03 0.07 0.08 -0.04 3.95 4.08 3ktmB1 SER 57 HB3 0.03 0.04 0.05 -0.04 3.93 4.01 3ktmB1 GLY 58 H 0.06 0.27 -0.54 -0.55 8.43 7.67 3ktmB1 GLY 58 HA2 0.05 0.07 0.22 -0.51 4.01 3.85 3ktmB1 GLY 58 HA3 0.04 0.12 0.29 -0.51 4.01 3.95 3ktmB1 THR 59 H 0.06 -0.19 -0.17 -0.55 8.28 7.43 3ktmB1 THR 59 HA 0.04 0.16 0.84 -0.75 4.39 4.67 3ktmB1 THR 59 HB 0.03 -0.01 0.02 -0.04 4.32 4.31 3ktmB1 THR 59 HG23 0.03 0.11 -0.29 -0.04 1.22 1.03 3ktmB1 LYS 60 H 0.06 -0.13 0.08 -0.55 8.42 7.89 3ktmB1 LYS 60 HA -0.01 0.11 0.55 -0.75 4.32 4.22 3ktmB1 LYS 60 HB2 0.06 -0.06 0.13 -0.04 1.87 1.96 3ktmB1 LYS 60 HB3 -0.17 0.10 0.03 -0.04 1.79 1.71 3ktmB1 LYS 60 HG2 0.10 -0.13 0.05 -0.04 1.46 1.44 3ktmB1 LYS 60 HG3 0.29 0.07 0.02 -0.04 1.46 1.80 3ktmB1 LYS 60 HD2 0.05 0.04 0.01 -0.04 1.69 1.75 3ktmB1 LYS 60 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 3ktmB1 LYS 60 HE2 0.06 -0.00 -0.04 -0.04 2.99 2.97 3ktmB1 LYS 60 HE3 0.13 0.03 -0.02 -0.04 2.99 3.09 3ktmB1 THR 61 H -0.05 0.19 0.21 -0.55 8.28 8.08 3ktmB1 THR 61 HA 0.01 0.17 1.02 -0.75 4.39 4.83 3ktmB1 THR 61 HB 0.02 0.06 -0.12 -0.04 4.32 4.24 3ktmB1 THR 61 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.15 3ktmB1 CYS 62 H 0.01 0.15 0.11 -0.55 8.50 8.22 3ktmB1 CYS 62 HA -0.03 -0.04 0.31 -0.75 4.58 4.07 3ktmB1 CYS 62 HB2 -0.03 0.08 0.05 -0.04 2.97 3.02 3ktmB1 CYS 62 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.89 3ktmB1 ILE 63 H -0.07 0.08 0.16 -0.55 8.25 7.87 3ktmB1 ILE 63 HA -0.06 0.19 0.81 -0.75 4.18 4.37 3ktmB1 ILE 63 HB -0.10 -0.01 -0.01 -0.04 1.89 1.73 3ktmB1 ILE 63 HG12 -0.11 0.10 -0.07 -0.04 1.49 1.37 3ktmB1 ILE 63 HG13 -0.18 -0.02 -0.08 -0.04 1.21 0.89 3ktmB1 ILE 63 HG23 -0.04 -0.12 -0.08 -0.04 0.93 0.65 3ktmB1 ILE 63 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 3ktmB1 ASP 64 H -0.03 0.14 0.11 -0.55 8.40 8.06 3ktmB1 ASP 64 HA -0.03 0.29 1.03 -0.75 4.63 5.16 3ktmB1 ASP 64 HB2 -0.01 0.03 0.16 -0.04 2.71 2.84 3ktmB1 ASP 64 HB3 -0.03 0.04 -0.12 -0.04 2.70 2.55 3ktmB1 THR 65 H -0.04 0.19 -0.01 -0.55 8.28 7.88 3ktmB1 THR 65 HA -0.00 0.25 0.68 -0.75 4.39 4.56 3ktmB1 THR 65 HB -0.00 -0.09 0.09 -0.04 4.32 4.28 3ktmB1 THR 65 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.13 3ktmB1 LYS 66 H 0.01 0.27 0.14 -0.55 8.42 8.29 3ktmB1 LYS 66 HA -0.02 0.12 0.43 -0.75 4.32 4.09 3ktmB1 LYS 66 HB2 0.03 -0.02 0.16 -0.04 1.87 1.99 3ktmB1 LYS 66 HB3 0.06 0.04 -0.06 -0.04 1.79 1.79 3ktmB1 LYS 66 HG2 0.06 -0.03 0.12 -0.04 1.46 1.57 3ktmB1 LYS 66 HG3 0.09 0.22 0.07 -0.04 1.46 1.80 3ktmB1 LYS 66 HD2 0.19 0.01 -0.02 -0.04 1.69 1.83 3ktmB1 LYS 66 HD3 0.06 -0.09 -0.11 -0.04 1.68 1.50 3ktmB1 LYS 66 HE2 0.12 0.02 0.02 -0.04 2.99 3.11 3ktmB1 LYS 66 HE3 0.19 0.04 0.07 -0.04 2.99 3.24 3ktmB1 GLU 67 H 0.01 0.16 0.00 -0.55 8.60 8.23 3ktmB1 GLU 67 HA 0.02 0.10 0.33 -0.75 4.29 3.98 3ktmB1 GLU 67 HB2 0.01 -0.04 0.04 -0.04 2.09 2.05 3ktmB1 GLU 67 HB3 0.01 0.09 -0.00 -0.04 1.99 2.05 3ktmB1 GLU 67 HG2 0.01 0.09 0.04 -0.04 2.34 2.44 3ktmB1 GLU 67 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 3ktmB1 GLY 68 H -0.00 0.00 -0.57 -0.55 8.43 7.31 3ktmB1 GLY 68 HA2 0.02 0.10 0.39 -0.51 4.01 4.02 3ktmB1 GLY 68 HA3 -0.00 0.00 0.23 -0.51 4.01 3.74 3ktmB1 ILE 69 H -0.04 0.45 -0.08 -0.55 8.25 8.03 3ktmB1 ILE 69 HA 0.02 0.04 0.46 -0.75 4.18 3.94 3ktmB1 ILE 69 HB -0.14 0.05 0.11 -0.04 1.89 1.87 3ktmB1 ILE 69 HG12 -0.22 -0.07 -0.05 -0.04 1.49 1.11 3ktmB1 ILE 69 HG13 -0.17 0.36 0.05 -0.04 1.21 1.42 3ktmB1 ILE 69 HG23 -0.28 -0.00 -0.09 -0.04 0.93 0.51 3ktmB1 ILE 69 HD13 -0.87 -0.00 -0.11 -0.04 0.88 -0.15 3ktmB1 LEU 70 H 0.03 0.61 -0.13 -0.55 8.37 8.33 3ktmB1 LEU 70 HA 0.08 0.04 0.29 -0.75 4.35 4.00 3ktmB1 LEU 70 HB2 0.05 -0.09 -0.04 -0.04 1.64 1.52 3ktmB1 LEU 70 HB3 0.04 0.14 0.11 -0.04 1.64 1.89 3ktmB1 LEU 70 HG 0.04 0.06 -0.25 -0.04 1.64 1.44 3ktmB1 LEU 70 HD13 0.06 0.01 -0.19 -0.04 0.93 0.77 3ktmB1 LEU 70 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 3ktmB1 GLN 71 H 0.05 0.54 -0.10 -0.55 8.47 8.41 3ktmB1 GLN 71 HA 0.04 0.06 0.36 -0.75 4.36 4.06 3ktmB1 GLN 71 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 3ktmB1 GLN 71 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 3ktmB1 GLN 71 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 3ktmB1 GLN 71 HG3 0.03 0.36 0.13 -0.04 2.39 2.86 3ktmB1 GLN 71 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 3ktmB1 GLN 71 HE22 0.02 0.02 -0.02 -0.04 7.69 7.66 3ktmB1 TYR 72 H 0.16 0.40 -0.42 -0.55 8.29 7.88 3ktmB1 TYR 72 HA -0.00 0.01 0.42 -0.75 4.56 4.24 3ktmB1 TYR 72 HB2 0.00 0.03 0.10 -0.04 3.06 3.16 3ktmB1 TYR 72 HB3 0.02 0.11 0.10 -0.04 2.98 3.17 3ktmB1 TYR 72 HD2 0.03 0.01 -0.07 -0.04 7.15 7.08 3ktmB1 TYR 72 HE2 0.05 -0.00 -0.09 -0.04 6.85 6.76 3ktmB1 CYS 73 H 0.09 0.47 -0.25 -0.55 8.50 8.26 3ktmB1 CYS 73 HA 0.04 -0.01 0.35 -0.75 4.58 4.21 3ktmB1 CYS 73 HB2 0.10 0.24 0.20 -0.04 2.97 3.46 3ktmB1 CYS 73 HB3 0.14 -0.02 -0.07 -0.04 2.97 2.98 3ktmB1 GLN 74 H 0.03 0.47 -0.12 -0.55 8.47 8.29 3ktmB1 GLN 74 HA 0.04 0.10 0.33 -0.75 4.36 4.07 3ktmB1 GLN 74 HB2 0.01 0.09 0.13 -0.04 2.15 2.34 3ktmB1 GLN 74 HB3 0.01 -0.01 0.00 -0.04 2.02 1.98 3ktmB1 GLN 74 HG2 0.03 0.00 0.09 -0.04 2.40 2.48 3ktmB1 GLN 74 HG3 0.04 0.01 0.04 -0.04 2.39 2.44 3ktmB1 GLN 74 HE21 0.02 -0.09 -0.06 -0.04 6.97 6.80 3ktmB1 GLN 74 HE22 0.03 0.23 -0.02 -0.04 7.69 7.90 3ktmB1 GLU 75 H -0.10 0.36 -0.37 -0.55 8.60 7.94 3ktmB1 GLU 75 HA -0.08 0.02 0.35 -0.75 4.29 3.83 3ktmB1 GLU 75 HB2 -0.28 0.13 0.14 -0.04 2.09 2.04 3ktmB1 GLU 75 HB3 -0.11 -0.09 0.02 -0.04 1.99 1.77 3ktmB1 GLU 75 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 3ktmB1 GLU 75 HG3 -0.01 0.56 0.13 -0.04 2.34 2.98 3ktmB1 VAL 76 H -0.42 0.41 -0.18 -0.55 8.24 7.50 3ktmB1 VAL 76 HA -0.43 0.09 0.71 -0.75 4.13 3.75 3ktmB1 VAL 76 HB -1.23 -0.03 0.08 -0.04 2.12 0.90 3ktmB1 VAL 76 HG13 -0.66 -0.02 -0.03 -0.04 0.97 0.22 3ktmB1 VAL 76 HG23 -0.74 0.10 0.03 -0.04 0.95 0.29 3ktmB1 TYR 77 H -0.14 0.37 -0.41 -0.55 8.29 7.56 3ktmB1 TYR 77 HA -0.08 0.09 0.79 -0.75 4.56 4.61 3ktmB1 TYR 77 HB2 -0.06 0.16 0.11 -0.04 3.06 3.22 3ktmB1 TYR 77 HB3 -0.04 -0.12 0.14 -0.04 2.98 2.92 3ktmB1 TYR 77 HD2 -0.04 0.02 0.03 -0.04 7.15 7.12 3ktmB1 TYR 77 HE2 0.06 -0.08 0.02 -0.04 6.85 6.81 3ktmB1 PRO 78 HA -0.00 0.17 0.51 -0.51 4.44 4.61 3ktmB1 PRO 78 HB2 -0.02 -0.04 0.00 -0.04 2.28 2.19 3ktmB1 PRO 78 HB3 -0.04 0.08 0.12 -0.04 2.02 2.14 3ktmB1 PRO 78 HG2 -0.02 -0.08 0.03 -0.04 2.03 1.91 3ktmB1 PRO 78 HG3 -0.05 0.03 0.02 -0.04 2.03 2.00 3ktmB1 PRO 78 HD2 -0.08 0.18 -0.26 -0.04 3.68 3.48 3ktmB1 PRO 78 HD3 -0.12 0.32 -0.29 -0.04 3.65 3.52 3ktmB1 GLU 79 H 0.03 0.08 -0.29 -0.55 8.60 7.87 3ktmB1 GLU 79 HA 0.01 0.16 0.64 -0.75 4.29 4.34 3ktmB1 GLU 79 HB2 0.03 -0.01 0.02 -0.04 2.09 2.08 3ktmB1 GLU 79 HB3 0.01 -0.01 0.13 -0.04 1.99 2.08 3ktmB1 GLU 79 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 3ktmB1 GLU 79 HG3 0.01 -0.02 -0.04 -0.04 2.34 2.24 3ktmB1 LEU 80 H 0.04 0.56 -0.35 -0.55 8.37 8.09 3ktmB1 LEU 80 HA 0.00 0.14 0.90 -0.75 4.35 4.64 3ktmB1 LEU 80 HB2 0.02 0.10 -0.00 -0.04 1.64 1.71 3ktmB1 LEU 80 HB3 -0.04 -0.06 -0.05 -0.04 1.64 1.45 3ktmB1 LEU 80 HG 0.04 -0.10 -0.26 -0.04 1.64 1.27 3ktmB1 LEU 80 HD13 -0.19 0.00 -0.02 -0.04 0.93 0.68 3ktmB1 LEU 80 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.79 3ktmB1 GLN 81 H -0.00 0.12 0.07 -0.55 8.47 8.11 3ktmB1 GLN 81 HA 0.01 0.22 0.70 -0.75 4.36 4.54 3ktmB1 GLN 81 HB2 0.01 0.05 0.08 -0.04 2.15 2.24 3ktmB1 GLN 81 HB3 0.01 -0.14 0.26 -0.04 2.02 2.10 3ktmB1 GLN 81 HG2 0.02 0.08 -0.15 -0.04 2.40 2.30 3ktmB1 GLN 81 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 3ktmB1 GLN 81 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 3ktmB1 GLN 81 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 3ktmB1 ILE 82 H 0.03 0.37 0.02 -0.55 8.25 8.12 3ktmB1 ILE 82 HA 0.03 0.16 0.43 -0.75 4.18 4.04 3ktmB1 ILE 82 HB 0.04 -0.03 0.09 -0.04 1.89 1.96 3ktmB1 ILE 82 HG12 0.05 0.21 -0.06 -0.04 1.49 1.64 3ktmB1 ILE 82 HG13 0.09 -0.04 -0.38 -0.04 1.21 0.83 3ktmB1 ILE 82 HG23 0.06 -0.05 -0.12 -0.04 0.93 0.79 3ktmB1 ILE 82 HD13 -0.01 -0.03 -0.26 -0.04 0.88 0.54 3ktmB1 THR 83 H 0.05 0.69 0.36 -0.55 8.28 8.84 3ktmB1 THR 83 HA 0.04 0.18 0.96 -0.75 4.39 4.81 3ktmB1 THR 83 HB 0.04 -0.09 0.12 -0.04 4.32 4.35 3ktmB1 THR 83 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 3ktmB1 ASN 84 H 0.08 0.34 0.13 -0.55 8.53 8.53 3ktmB1 ASN 84 HA 0.06 -0.02 0.35 -0.75 4.76 4.40 3ktmB1 ASN 84 HB2 0.08 0.26 -0.37 -0.04 2.88 2.81 3ktmB1 ASN 84 HB3 0.17 -0.02 -0.13 -0.04 2.79 2.77 3ktmB1 ASN 84 HD21 -0.22 0.21 0.23 -0.04 7.03 7.22 3ktmB1 ASN 84 HD22 -0.07 0.07 0.04 -0.04 7.74 7.74 3ktmB1 VAL 85 H 0.14 0.15 0.27 -0.55 8.24 8.24 3ktmB1 VAL 85 HA 0.18 0.38 0.96 -0.75 4.13 4.89 3ktmB1 VAL 85 HB 0.31 0.03 -0.01 -0.04 2.12 2.42 3ktmB1 VAL 85 HG13 0.12 -0.01 -0.31 -0.04 0.97 0.73 3ktmB1 VAL 85 HG23 0.16 -0.04 -0.12 -0.04 0.95 0.91 3ktmB1 VAL 86 H 0.20 0.52 0.25 -0.55 8.24 8.65 3ktmB1 VAL 86 HA 0.17 -0.00 0.61 -0.75 4.13 4.16 3ktmB1 VAL 86 HB 0.30 0.03 -0.14 -0.04 2.12 2.26 3ktmB1 VAL 86 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 3ktmB1 VAL 86 HG23 -0.20 0.05 0.04 -0.04 0.95 0.79 3ktmB1 GLU 87 H -0.36 0.03 0.17 -0.55 8.60 7.89 3ktmB1 GLU 87 HA -0.70 0.11 0.56 -0.75 4.29 3.50 3ktmB1 GLU 87 HB2 -0.80 -0.10 0.10 -0.04 2.09 1.25 3ktmB1 GLU 87 HB3 -0.29 0.29 0.06 -0.04 1.99 2.01 3ktmB1 GLU 87 HG2 -0.09 0.03 0.05 -0.04 2.34 2.29 3ktmB1 GLU 87 HG3 -0.77 0.05 0.06 -0.04 2.34 1.64 3ktmB1 ALA 88 H -0.21 0.54 0.23 -0.55 8.40 8.41 3ktmB1 ALA 88 HA -0.11 0.05 0.53 -0.75 4.34 4.05 3ktmB1 ALA 88 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.36 3ktmB1 ASN 89 H -0.10 0.10 0.14 -0.55 8.53 8.12 3ktmB1 ASN 89 HA 0.01 0.13 0.56 -0.75 4.76 4.70 3ktmB1 ASN 89 HB2 -0.13 -0.01 0.17 -0.04 2.88 2.86 3ktmB1 ASN 89 HB3 -0.09 0.03 0.03 -0.04 2.79 2.72 3ktmB1 ASN 89 HD21 -0.79 0.34 0.13 -0.04 7.03 6.67 3ktmB1 ASN 89 HD22 -0.36 -0.04 0.13 -0.04 7.74 7.43 3ktmB1 GLN 90 H -0.03 0.07 0.03 -0.55 8.47 7.99 3ktmB1 GLN 90 HA -0.02 0.26 1.05 -0.75 4.36 4.91 3ktmB1 GLN 90 HB2 0.00 -0.03 0.05 -0.04 2.15 2.13 3ktmB1 GLN 90 HB3 0.01 0.08 0.07 -0.04 2.02 2.14 3ktmB1 GLN 90 HG2 -0.01 -0.14 -0.17 -0.04 2.40 2.05 3ktmB1 GLN 90 HG3 0.02 0.03 -0.03 -0.04 2.39 2.37 3ktmB1 GLN 90 HE21 0.07 -0.01 -0.06 -0.04 6.97 6.94 3ktmB1 GLN 90 HE22 0.04 -0.04 -0.11 -0.04 7.69 7.54 3ktmB1 PRO 91 HA -0.22 0.15 0.35 -0.51 4.44 4.21 3ktmB1 PRO 91 HB2 -1.48 -0.01 -0.19 -0.04 2.28 0.56 3ktmB1 PRO 91 HB3 -0.40 -0.04 -0.16 -0.04 2.02 1.38 3ktmB1 PRO 91 HG2 -0.65 0.02 -0.05 -0.04 2.03 1.32 3ktmB1 PRO 91 HG3 -0.29 0.03 -0.02 -0.04 2.03 1.71 3ktmB1 PRO 91 HD2 -0.05 0.09 0.21 -0.04 3.68 3.88 3ktmB1 PRO 91 HD3 -0.09 0.14 0.13 -0.04 3.65 3.80 3ktmB1 VAL 92 H -0.20 0.76 0.44 -0.55 8.24 8.70 3ktmB1 VAL 92 HA 0.10 0.14 0.83 -0.75 4.13 4.45 3ktmB1 VAL 92 HB 0.15 0.06 -0.06 -0.04 2.12 2.23 3ktmB1 VAL 92 HG13 0.12 0.02 -0.04 -0.04 0.97 1.02 3ktmB1 VAL 92 HG23 0.30 0.02 -0.03 -0.04 0.95 1.20 3ktmB1 THR 93 H 0.27 0.17 0.14 -0.55 8.28 8.30 3ktmB1 THR 93 HA 0.37 0.23 0.75 -0.75 4.39 4.99 3ktmB1 THR 93 HB 0.18 -0.00 0.14 -0.04 4.32 4.59 3ktmB1 THR 93 HG23 0.12 -0.01 -0.22 -0.04 1.22 1.07 3ktmB1 ILE 94 H 0.22 0.67 0.31 -0.55 8.25 8.90 3ktmB1 ILE 94 HA -0.05 0.16 1.03 -0.75 4.18 4.57 3ktmB1 ILE 94 HB 0.28 -0.01 0.06 -0.04 1.89 2.18 3ktmB1 ILE 94 HG12 -0.89 0.06 -0.25 -0.04 1.49 0.36 3ktmB1 ILE 94 HG13 -0.22 0.03 -0.37 -0.04 1.21 0.61 3ktmB1 ILE 94 HG23 -0.88 0.02 -0.22 -0.04 0.93 -0.19 3ktmB1 ILE 94 HD13 -1.36 -0.01 -0.17 -0.04 0.88 -0.71 3ktmB1 GLN 95 H 0.00 0.16 0.10 -0.55 8.47 8.20 3ktmB1 GLN 95 HA 0.05 0.05 0.62 -0.75 4.36 4.33 3ktmB1 GLN 95 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 3ktmB1 GLN 95 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 3ktmB1 GLN 95 HG2 0.02 0.03 0.05 -0.04 2.40 2.44 3ktmB1 GLN 95 HG3 0.05 -0.06 -0.10 -0.04 2.39 2.24 3ktmB1 GLN 95 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 3ktmB1 GLN 95 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.64 3ktmB1 ASN 96 H 0.01 0.19 0.04 -0.55 8.53 8.22 3ktmB1 ASN 96 HA 0.02 -0.15 0.41 -0.75 4.76 4.28 3ktmB1 ASN 96 HB2 -0.04 0.04 -0.03 -0.04 2.88 2.81 3ktmB1 ASN 96 HB3 -0.02 0.38 0.25 -0.04 2.79 3.37 3ktmB1 ASN 96 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 3ktmB1 ASN 96 HD22 -0.02 0.03 -0.13 -0.04 7.74 7.59 3ktmB1 TRP 97 H 0.29 0.00 -0.12 -0.55 7.97 7.60 3ktmB1 TRP 97 HA -0.06 0.15 0.50 -0.75 4.62 4.46 3ktmB1 TRP 97 HB2 -0.16 -0.03 -0.07 -0.04 3.23 2.94 3ktmB1 TRP 97 HB3 -0.03 -0.01 0.03 -0.04 3.23 3.17 3ktmB1 TRP 97 HD1 -0.35 -0.11 -0.32 -0.04 7.22 6.40 3ktmB1 TRP 97 HE1 -0.22 0.24 0.00 -0.04 10.20 10.18 3ktmB1 TRP 97 HE3 0.06 0.09 -0.13 -0.04 7.59 7.57 3ktmB1 TRP 97 HZ2 -0.15 -0.01 -0.19 -0.04 7.44 7.06 3ktmB1 TRP 97 HZ3 0.08 -0.16 -0.26 -0.04 7.13 6.74 3ktmB1 TRP 97 HH2 -0.02 -0.12 -0.63 -0.04 7.19 6.38 3ktmB1 CYS 98 H 0.21 0.15 0.19 -0.55 8.50 8.50 3ktmB1 CYS 98 HA 0.09 0.36 1.10 -0.75 4.58 5.38 3ktmB1 CYS 98 HB2 0.08 -0.11 0.02 -0.04 2.97 2.92 3ktmB1 CYS 98 HB3 0.06 0.01 0.02 -0.04 2.97 3.02 3ktmB1 LYS 99 H 0.07 0.32 0.24 -0.55 8.42 8.49 3ktmB1 LYS 99 HA 0.09 0.15 0.74 -0.75 4.32 4.55 3ktmB1 LYS 99 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 3ktmB1 LYS 99 HB3 0.05 -0.00 0.12 -0.04 1.79 1.93 3ktmB1 LYS 99 HG2 0.07 0.07 0.06 -0.04 1.46 1.62 3ktmB1 LYS 99 HG3 0.07 0.02 -0.02 -0.04 1.46 1.49 3ktmB1 LYS 99 HD2 0.04 -0.01 0.06 -0.04 1.69 1.74 3ktmB1 LYS 99 HD3 0.04 -0.02 0.04 -0.04 1.68 1.71 3ktmB1 LYS 99 HE2 0.05 0.01 0.02 -0.04 2.99 3.02 3ktmB1 LYS 99 HE3 0.05 0.02 -0.01 -0.04 2.99 3.02 3ktmB1 ARG 100 H 0.06 0.11 0.09 -0.55 8.46 8.17 3ktmB1 ARG 100 HA 0.05 0.07 0.28 -0.75 4.34 3.98 3ktmB1 ARG 100 HB2 0.04 -0.02 0.12 -0.04 1.90 2.00 3ktmB1 ARG 100 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 3ktmB1 ARG 100 HG2 0.03 0.09 0.00 -0.04 1.67 1.75 3ktmB1 ARG 100 HG3 0.03 0.02 0.19 -0.04 1.67 1.87 3ktmB1 ARG 100 HD2 0.02 -0.03 0.03 -0.04 3.22 3.20 3ktmB1 ARG 100 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.17 3ktmB1 GLY 101 H 0.04 0.75 0.36 -0.55 8.43 9.03 3ktmB1 GLY 101 HA2 0.03 0.06 0.42 -0.51 4.01 4.01 3ktmB1 GLY 101 HA3 0.03 0.07 0.61 -0.51 4.01 4.21 3ktmB1 ARG 102 H 0.04 0.52 -0.25 -0.55 8.46 8.22 3ktmB1 ARG 102 HA 0.04 -0.01 0.22 -0.75 4.34 3.84 3ktmB1 ARG 102 HB2 0.03 0.16 -0.24 -0.04 1.90 1.80 3ktmB1 ARG 102 HB3 0.02 -0.01 0.16 -0.04 1.80 1.93 3ktmB1 ARG 102 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.60 3ktmB1 ARG 102 HG3 0.04 -0.03 -0.13 -0.04 1.67 1.51 3ktmB1 ARG 102 HD2 0.02 0.02 -0.03 -0.04 3.22 3.19 3ktmB1 ARG 102 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.09 3ktmB1 LYS 103 H 0.03 0.11 -0.24 -0.55 8.42 7.76 3ktmB1 LYS 103 HA 0.02 0.18 0.68 -0.75 4.32 4.45 3ktmB1 LYS 103 HB2 0.02 0.07 -0.02 -0.04 1.87 1.90 3ktmB1 LYS 103 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 3ktmB1 LYS 103 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.28 3ktmB1 LYS 103 HG3 0.01 0.01 0.06 -0.04 1.46 1.51 3ktmB1 LYS 103 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3ktmB1 LYS 103 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 3ktmB1 LYS 103 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3ktmB1 LYS 103 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 3ktmB1 GLN 104 H 0.03 0.08 -0.00 -0.55 8.47 8.03 3ktmB1 GLN 104 HA 0.02 0.17 0.88 -0.75 4.36 4.67 3ktmB1 GLN 104 HB2 0.03 -0.04 0.17 -0.04 2.15 2.28 3ktmB1 GLN 104 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 3ktmB1 GLN 104 HG2 0.02 0.09 -0.06 -0.04 2.40 2.40 3ktmB1 GLN 104 HG3 0.02 -0.07 -0.24 -0.04 2.39 2.06 3ktmB1 GLN 104 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 3ktmB1 GLN 104 HE22 0.03 -0.00 0.02 -0.04 7.69 7.70 3ktmB1 CYS 105 H 0.01 0.18 -0.00 -0.55 8.50 8.14 3ktmB1 CYS 105 HA 0.04 0.37 1.03 -0.75 4.58 5.27 3ktmB1 CYS 105 HB2 0.01 -0.01 -0.07 -0.04 2.97 2.86 3ktmB1 CYS 105 HB3 0.01 0.14 -0.05 -0.04 2.97 3.03 3ktmB1 LYS 106 H 0.01 0.06 -0.03 -0.55 8.42 7.90 3ktmB1 LYS 106 HA -0.02 0.13 0.78 -0.75 4.32 4.45 3ktmB1 LYS 106 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.97 3ktmB1 LYS 106 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 3ktmB1 LYS 106 HG2 -0.02 0.06 -0.01 -0.04 1.46 1.45 3ktmB1 LYS 106 HG3 -0.01 -0.10 0.01 -0.04 1.46 1.33 3ktmB1 LYS 106 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 3ktmB1 LYS 106 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3ktmB1 LYS 106 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 3ktmB1 LYS 106 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 3ktmB1 THR 107 H -0.04 0.20 0.19 -0.55 8.28 8.08 3ktmB1 THR 107 HA -0.09 0.17 0.69 -0.75 4.39 4.40 3ktmB1 THR 107 HB 0.02 0.12 -0.39 -0.04 4.32 4.04 3ktmB1 THR 107 HG23 -0.04 0.05 -0.21 -0.04 1.22 0.98 3ktmB1 HIS 108 H 0.08 0.14 0.13 -0.55 8.41 8.22 3ktmB1 HIS 108 HA -0.06 0.09 0.57 -0.75 4.63 4.48 3ktmB1 HIS 108 HB2 -0.04 -0.00 0.12 -0.04 3.26 3.30 3ktmB1 HIS 108 HB3 -0.02 0.08 0.06 -0.04 3.20 3.27 3ktmB1 HIS 108 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 3ktmB1 HIS 108 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 3ktmB1 PRO 109 HA -0.01 0.21 0.38 -0.51 4.44 4.51 3ktmB1 PRO 109 HB2 0.07 0.00 -0.16 -0.04 2.28 2.16 3ktmB1 PRO 109 HB3 0.04 -0.03 -0.04 -0.04 2.02 1.95 3ktmB1 PRO 109 HG2 0.05 0.02 -0.01 -0.04 2.03 2.04 3ktmB1 PRO 109 HG3 0.03 0.04 0.03 -0.04 2.03 2.08 3ktmB1 PRO 109 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 3ktmB1 PRO 109 HD3 -0.01 0.14 0.24 -0.04 3.65 3.98 3ktmB1 HIS 110 H 0.18 0.41 0.24 -0.55 8.41 8.69 3ktmB1 HIS 110 HA -0.03 0.14 0.81 -0.75 4.63 4.79 3ktmB1 HIS 110 HB2 -0.53 -0.00 0.01 -0.04 3.26 2.70 3ktmB1 HIS 110 HB3 -0.28 0.01 -0.07 -0.04 3.20 2.82 3ktmB1 HIS 110 HD2 -3.18 -0.05 -0.11 -0.04 6.97 3.58 3ktmB1 HIS 110 HE1 -0.29 -0.11 -0.03 -0.04 7.75 7.28 3ktmB1 PHE 111 H 0.29 0.19 0.12 -0.55 8.34 8.38 3ktmB1 PHE 111 HA 0.10 0.24 0.69 -0.75 4.62 4.89 3ktmB1 PHE 111 HB2 0.07 -0.03 0.06 -0.04 3.15 3.21 3ktmB1 PHE 111 HB3 0.06 -0.01 0.10 -0.04 3.06 3.17 3ktmB1 PHE 111 HD2 0.06 -0.00 -0.22 -0.04 7.28 7.08 3ktmB1 PHE 111 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.22 3ktmB1 PHE 111 HZ 0.05 0.04 -0.11 -0.04 7.32 7.26 3ktmB1 VAL 112 H 0.00 0.68 0.37 -0.55 8.24 8.74 3ktmB1 VAL 112 HA 0.02 0.16 0.86 -0.75 4.13 4.41 3ktmB1 VAL 112 HB 0.13 -0.02 -0.04 -0.04 2.12 2.15 3ktmB1 VAL 112 HG13 0.15 0.02 -0.19 -0.04 0.97 0.91 3ktmB1 VAL 112 HG23 0.24 0.01 -0.13 -0.04 0.95 1.03 3ktmB1 ILE 113 H 0.00 0.17 0.13 -0.55 8.25 8.01 3ktmB1 ILE 113 HA -0.06 0.20 0.79 -0.75 4.18 4.35 3ktmB1 ILE 113 HB -0.02 -0.09 0.15 -0.04 1.89 1.89 3ktmB1 ILE 113 HG12 -0.02 0.08 -0.15 -0.04 1.49 1.36 3ktmB1 ILE 113 HG13 -0.08 0.02 -0.47 -0.04 1.21 0.64 3ktmB1 ILE 113 HG23 -0.11 0.02 -0.17 -0.04 0.93 0.63 3ktmB1 ILE 113 HD13 -0.08 -0.04 -0.12 -0.04 0.88 0.60 3ktmB1 PRO 114 HA 0.20 0.09 0.50 -0.51 4.44 4.72 3ktmB1 PRO 114 HB2 0.24 -0.02 -0.14 -0.04 2.28 2.31 3ktmB1 PRO 114 HB3 0.50 0.03 -0.12 -0.04 2.02 2.39 3ktmB1 PRO 114 HG2 0.33 0.06 -0.02 -0.04 2.03 2.36 3ktmB1 PRO 114 HG3 0.11 0.02 -0.07 -0.04 2.03 2.05 3ktmB1 PRO 114 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 3ktmB1 PRO 114 HD3 0.01 0.30 0.37 -0.04 3.65 4.29 3ktmB1 TYR 115 H 0.37 0.77 0.37 -0.55 8.29 9.25 3ktmB1 TYR 115 HA 0.07 0.12 0.89 -0.75 4.56 4.89 3ktmB1 TYR 115 HB2 0.15 0.04 0.15 -0.04 3.06 3.36 3ktmB1 TYR 115 HB3 0.12 -0.02 -0.10 -0.04 2.98 2.95 3ktmB1 TYR 115 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.05 3ktmB1 TYR 115 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.80 3ktmB1 ARG 116 H 0.05 0.68 0.22 -0.55 8.46 8.86 3ktmB1 ARG 116 HA 0.09 0.18 0.74 -0.75 4.34 4.59 3ktmB1 ARG 116 HB2 0.03 0.01 0.11 -0.04 1.90 2.01 3ktmB1 ARG 116 HB3 0.02 0.05 -0.10 -0.04 1.80 1.74 3ktmB1 ARG 116 HG2 -0.00 0.07 -0.04 -0.04 1.67 1.65 3ktmB1 ARG 116 HG3 0.00 -0.07 -0.09 -0.04 1.67 1.47 3ktmB1 ARG 116 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3ktmB1 ARG 116 HD3 -0.06 0.04 -0.08 -0.04 3.22 3.08 3ktmB1 CYS 117 H 0.06 0.65 0.24 -0.55 8.50 8.90 3ktmB1 CYS 117 HA 0.12 0.03 0.67 -0.75 4.58 4.65 3ktmB1 CYS 117 HB2 -0.09 0.05 0.00 -0.04 2.97 2.89 3ktmB1 CYS 117 HB3 0.04 0.01 -0.05 -0.04 2.97 2.93 3ktmB1 LEU 118 H 0.11 0.56 0.24 -0.55 8.37 8.73 3ktmB1 LEU 118 HA 0.03 0.09 0.59 -0.75 4.35 4.31 3ktmB1 LEU 118 HB2 0.17 -0.11 -0.11 -0.04 1.64 1.55 3ktmB1 LEU 118 HB3 0.18 0.07 -0.14 -0.04 1.64 1.70 3ktmB1 LEU 118 HG 0.16 0.05 -0.25 -0.04 1.64 1.56 3ktmB1 LEU 118 HD13 0.44 -0.03 -0.22 -0.04 0.93 1.09 3ktmB1 LEU 118 HD23 0.07 0.02 -0.18 -0.04 0.89 0.75 3ktmB1 VAL 119 H -0.01 0.16 0.14 -0.55 8.24 7.98 3ktmB1 VAL 119 HA 0.01 0.20 0.86 -0.75 4.13 4.44 3ktmB1 VAL 119 HB -0.04 -0.00 -0.00 -0.04 2.12 2.04 3ktmB1 VAL 119 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.81 3ktmB1 VAL 119 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.79 3ktmB1 GLY 120 H 0.01 0.71 0.30 -0.55 8.43 8.91 3ktmB1 GLY 120 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 3ktmB1 GLY 120 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 3ktmB1 GLU 121 H 0.02 0.08 0.16 -0.55 8.60 8.30 3ktmB1 GLU 121 HA 0.07 0.04 0.61 -0.75 4.29 4.26 3ktmB1 GLU 121 HB2 0.02 -0.04 0.09 -0.04 2.09 2.13 3ktmB1 GLU 121 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 3ktmB1 GLU 121 HG2 0.05 0.11 -0.15 -0.04 2.34 2.31 3ktmB1 GLU 121 HG3 0.05 -0.02 0.04 -0.04 2.34 2.37 3ktmB1 PHE 122 H 0.21 0.09 0.13 -0.55 8.34 8.21 3ktmB1 PHE 122 HA 0.02 0.10 0.41 -0.75 4.62 4.40 3ktmB1 PHE 122 HB2 0.06 0.03 0.02 -0.04 3.15 3.22 3ktmB1 PHE 122 HB3 0.05 -0.03 0.08 -0.04 3.06 3.12 3ktmB1 PHE 122 HD2 0.08 -0.02 -0.27 -0.04 7.28 7.03 3ktmB1 PHE 122 HE2 0.05 -0.05 -0.20 -0.04 7.38 7.13 3ktmB1 PHE 122 HZ -0.07 0.03 -0.26 -0.04 7.32 6.98 3ktmB1 VAL 123 H -0.64 0.26 0.14 -0.55 8.24 7.46 3ktmB1 VAL 123 HA -0.08 0.08 0.81 -0.75 4.13 4.18 3ktmB1 VAL 123 HB -0.18 0.01 0.03 -0.04 2.12 1.94 3ktmB1 VAL 123 HG13 -0.08 0.03 -0.05 -0.04 0.97 0.83 3ktmB1 VAL 123 HG23 -0.05 0.04 -0.27 -0.04 0.95 0.63 3ktmB1 SER 124 H -0.05 0.08 0.08 -0.55 8.46 8.02 3ktmB1 SER 124 HA -0.08 0.03 0.38 -0.75 4.49 4.07 3ktmB1 SER 124 HB2 -0.01 0.01 0.02 -0.04 3.95 3.93 3ktmB1 SER 124 HB3 0.04 0.07 0.02 -0.04 3.93 4.02 3ktmB1 ASP 125 H -0.07 0.04 0.14 -0.55 8.40 7.96 3ktmB1 ASP 125 HA -0.11 0.09 0.41 -0.75 4.63 4.27 3ktmB1 ASP 125 HB2 -0.04 -0.07 0.00 -0.04 2.71 2.56 3ktmB1 ASP 125 HB3 -0.06 0.11 0.01 -0.04 2.70 2.72 3ktmB1 ALA 126 H -0.05 0.13 0.15 -0.55 8.40 8.08 3ktmB1 ALA 126 HA -0.04 0.13 0.69 -0.75 4.34 4.37 3ktmB1 ALA 126 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 3ktmB1 LEU 127 H -0.00 0.20 0.05 -0.55 8.37 8.07 3ktmB1 LEU 127 HA 0.04 0.19 0.93 -0.75 4.35 4.75 3ktmB1 LEU 127 HB2 0.27 -0.00 -0.16 -0.04 1.64 1.71 3ktmB1 LEU 127 HB3 0.16 0.06 -0.16 -0.04 1.64 1.65 3ktmB1 LEU 127 HG 0.18 0.03 -0.39 -0.04 1.64 1.41 3ktmB1 LEU 127 HD13 0.21 0.02 -0.36 -0.04 0.93 0.75 3ktmB1 LEU 127 HD23 0.03 0.04 -0.39 -0.04 0.89 0.53 3ktmB1 LEU 128 H 0.06 0.15 0.06 -0.55 8.37 8.09 3ktmB1 LEU 128 HA 0.02 0.08 0.54 -0.75 4.35 4.24 3ktmB1 LEU 128 HB2 0.07 -0.01 0.11 -0.04 1.64 1.76 3ktmB1 LEU 128 HB3 0.08 0.03 -0.15 -0.04 1.64 1.55 3ktmB1 LEU 128 HG 0.02 -0.00 -0.06 -0.04 1.64 1.55 3ktmB1 LEU 128 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 3ktmB1 LEU 128 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 3ktmB1 VAL 129 H 0.03 0.16 0.04 -0.55 8.24 7.92 3ktmB1 VAL 129 HA 0.11 0.19 0.72 -0.75 4.13 4.40 3ktmB1 VAL 129 HB 0.03 -0.05 0.15 -0.04 2.12 2.20 3ktmB1 VAL 129 HG13 0.07 0.02 -0.26 -0.04 0.97 0.76 3ktmB1 VAL 129 HG23 0.10 0.01 -0.17 -0.04 0.95 0.86 3ktmB1 PRO 130 HA 0.00 0.03 0.39 -0.51 4.44 4.35 3ktmB1 PRO 130 HB2 -0.08 0.06 0.05 -0.04 2.28 2.26 3ktmB1 PRO 130 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.98 3ktmB1 PRO 130 HG2 -0.15 0.06 -0.08 -0.04 2.03 1.81 3ktmB1 PRO 130 HG3 -0.43 0.05 -0.02 -0.04 2.03 1.58 3ktmB1 PRO 130 HD2 0.07 0.09 0.11 -0.04 3.68 3.91 3ktmB1 PRO 130 HD3 0.11 0.20 -0.15 -0.04 3.65 3.78 3ktmB1 ASP 131 H -0.02 0.07 0.14 -0.55 8.40 8.05 3ktmB1 ASP 131 HA -0.00 0.05 0.43 -0.75 4.63 4.36 3ktmB1 ASP 131 HB2 -0.01 -0.01 0.16 -0.04 2.71 2.81 3ktmB1 ASP 131 HB3 -0.01 0.01 0.11 -0.04 2.70 2.77 3ktmB1 LYS 132 H 0.00 0.12 0.20 -0.55 8.42 8.18 3ktmB1 LYS 132 HA 0.00 -0.02 0.38 -0.75 4.32 3.93 3ktmB1 LYS 132 HB2 -0.01 0.33 0.09 -0.04 1.87 2.23 3ktmB1 LYS 132 HB3 0.00 -0.03 0.19 -0.04 1.79 1.91 3ktmB1 LYS 132 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 3ktmB1 LYS 132 HG3 -0.00 -0.09 -0.16 -0.04 1.46 1.17 3ktmB1 LYS 132 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.63 3ktmB1 LYS 132 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 3ktmB1 LYS 132 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3ktmB1 LYS 132 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3ktmB1 CYS 133 H 0.00 0.35 -0.55 -0.55 8.50 7.75 3ktmB1 CYS 133 HA 0.02 0.16 0.86 -0.75 4.58 4.87 3ktmB1 CYS 133 HB2 0.03 -0.03 -0.14 -0.04 2.97 2.79 3ktmB1 CYS 133 HB3 0.04 0.15 0.05 -0.04 2.97 3.17 3ktmB1 LYS 134 H 0.05 0.54 0.34 -0.55 8.42 8.80 3ktmB1 LYS 134 HA 0.06 0.14 0.89 -0.75 4.32 4.66 3ktmB1 LYS 134 HB2 0.03 0.06 -0.13 -0.04 1.87 1.78 3ktmB1 LYS 134 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 3ktmB1 LYS 134 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.19 3ktmB1 LYS 134 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 3ktmB1 LYS 134 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 3ktmB1 LYS 134 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 3ktmB1 LYS 134 HE2 0.02 0.02 -0.07 -0.04 2.99 2.92 3ktmB1 LYS 134 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.77 3ktmB1 PHE 135 H 0.15 0.17 0.17 -0.55 8.34 8.28 3ktmB1 PHE 135 HA -0.06 0.25 1.01 -0.75 4.62 5.06 3ktmB1 PHE 135 HB2 -0.01 0.01 0.00 -0.04 3.15 3.11 3ktmB1 PHE 135 HB3 -0.02 -0.04 0.17 -0.04 3.06 3.13 3ktmB1 PHE 135 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 3ktmB1 PHE 135 HE2 -0.00 -0.05 -0.14 -0.04 7.38 7.15 3ktmB1 PHE 135 HZ -0.04 -0.04 -0.09 -0.04 7.32 7.11 3ktmB1 LEU 136 H -0.84 0.85 0.42 -0.55 8.37 8.25 3ktmB1 LEU 136 HA -0.44 0.19 0.96 -0.75 4.35 4.30 3ktmB1 LEU 136 HB2 -1.48 -0.03 -0.08 -0.04 1.64 0.01 3ktmB1 LEU 136 HB3 -0.55 -0.02 0.03 -0.04 1.64 1.06 3ktmB1 LEU 136 HG -0.12 0.02 -0.12 -0.04 1.64 1.38 3ktmB1 LEU 136 HD13 -0.12 0.05 -0.21 -0.04 0.93 0.61 3ktmB1 LEU 136 HD23 -0.12 -0.01 -0.28 -0.04 0.89 0.45 3ktmB1 HIS 137 H -0.62 0.29 0.22 -0.55 8.41 7.75 3ktmB1 HIS 137 HA -0.28 0.17 0.90 -0.75 4.63 4.66 3ktmB1 HIS 137 HB2 -0.10 0.02 0.03 -0.04 3.26 3.17 3ktmB1 HIS 137 HB3 -0.34 0.03 -0.14 -0.04 3.20 2.71 3ktmB1 HIS 137 HD2 -0.05 0.03 -0.14 -0.04 6.97 6.76 3ktmB1 HIS 137 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 3ktmB1 GLN 138 H 0.12 0.88 0.39 -0.55 8.47 9.31 3ktmB1 GLN 138 HA 0.03 0.16 0.96 -0.75 4.36 4.76 3ktmB1 GLN 138 HB2 0.20 0.05 -0.15 -0.04 2.15 2.20 3ktmB1 GLN 138 HB3 0.28 -0.04 0.06 -0.04 2.02 2.29 3ktmB1 GLN 138 HG2 0.30 -0.04 -0.27 -0.04 2.40 2.34 3ktmB1 GLN 138 HG3 0.15 0.03 -0.00 -0.04 2.39 2.53 3ktmB1 GLN 138 HE21 0.12 0.01 -0.07 -0.04 6.97 6.99 3ktmB1 GLN 138 HE22 0.16 0.03 -0.08 -0.04 7.69 7.76 3ktmB1 GLU 139 H 0.08 0.27 0.15 -0.55 8.60 8.56 3ktmB1 GLU 139 HA -0.12 0.22 1.00 -0.75 4.29 4.64 3ktmB1 GLU 139 HB2 -0.01 0.06 -0.08 -0.04 2.09 2.02 3ktmB1 GLU 139 HB3 -0.02 -0.02 -0.17 -0.04 1.99 1.73 3ktmB1 GLU 139 HG2 0.07 -0.01 0.09 -0.04 2.34 2.45 3ktmB1 GLU 139 HG3 0.05 0.02 -0.06 -0.04 2.34 2.30 3ktmB1 ARG 140 H 0.17 0.68 0.25 -0.55 8.46 9.01 3ktmB1 ARG 140 HA 0.12 0.14 0.97 -0.75 4.34 4.82 3ktmB1 ARG 140 HB2 0.39 0.04 0.18 -0.04 1.90 2.48 3ktmB1 ARG 140 HB3 0.17 -0.09 0.07 -0.04 1.80 1.91 3ktmB1 ARG 140 HG2 0.15 0.07 -0.02 -0.04 1.67 1.83 3ktmB1 ARG 140 HG3 0.30 -0.03 -0.21 -0.04 1.67 1.69 3ktmB1 ARG 140 HD2 0.12 -0.00 -0.03 -0.04 3.22 3.27 3ktmB1 ARG 140 HD3 0.14 0.03 -0.05 -0.04 3.22 3.30 3ktmB1 MET 141 H 0.07 0.21 0.09 -0.55 8.47 8.30 3ktmB1 MET 141 HA 0.06 0.14 0.41 -0.75 4.52 4.38 3ktmB1 MET 141 HB2 0.04 -0.01 0.05 -0.04 2.15 2.19 3ktmB1 MET 141 HB3 0.04 0.04 0.13 -0.04 2.03 2.20 3ktmB1 MET 141 HG2 0.05 -0.01 0.06 -0.04 2.63 2.69 3ktmB1 MET 141 HG3 0.03 0.02 0.03 -0.04 2.56 2.61 3ktmB1 MET 141 HE3 0.02 0.00 -0.01 -0.04 2.10 2.08 3ktmB1 ASP 142 H 0.08 -0.02 -0.45 -0.55 8.40 7.46 3ktmB1 ASP 142 HA 0.04 0.24 0.86 -0.75 4.63 5.01 3ktmB1 ASP 142 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 3ktmB1 ASP 142 HB3 0.03 0.01 0.02 -0.04 2.70 2.73 3ktmB1 VAL 143 H 0.12 0.44 -0.10 -0.55 8.24 8.15 3ktmB1 VAL 143 HA 0.03 0.16 0.84 -0.75 4.13 4.41 3ktmB1 VAL 143 HB 0.29 0.10 0.05 -0.04 2.12 2.52 3ktmB1 VAL 143 HG13 -0.12 -0.03 -0.01 -0.04 0.97 0.77 3ktmB1 VAL 143 HG23 0.10 -0.03 -0.08 -0.04 0.95 0.90 3ktmB1 CYS 144 H 0.00 0.12 -0.03 -0.55 8.50 8.05 3ktmB1 CYS 144 HA 0.14 0.19 0.46 -0.75 4.58 4.61 3ktmB1 CYS 144 HB2 0.03 0.12 -0.18 -0.04 2.97 2.90 3ktmB1 CYS 144 HB3 0.01 -0.05 0.08 -0.04 2.97 2.97 3ktmB1 GLU 145 H 0.30 0.44 0.12 -0.55 8.60 8.92 3ktmB1 GLU 145 HA -0.11 0.18 0.86 -0.75 4.29 4.46 3ktmB1 GLU 145 HB2 -0.70 0.12 0.08 -0.04 2.09 1.55 3ktmB1 GLU 145 HB3 -0.66 -0.14 0.16 -0.04 1.99 1.31 3ktmB1 GLU 145 HG2 -0.59 -0.05 -0.07 -0.04 2.34 1.59 3ktmB1 GLU 145 HG3 -2.54 0.02 -0.01 -0.04 2.34 -0.23 3ktmB1 THR 146 H -0.04 0.05 0.22 -0.55 8.28 7.96 3ktmB1 THR 146 HA 0.23 0.37 0.70 -0.75 4.39 4.93 3ktmB1 THR 146 HB 0.18 -0.08 0.26 -0.04 4.32 4.64 3ktmB1 THR 146 HG23 0.06 0.06 0.11 -0.04 1.22 1.41 3ktmB1 HIS 147 H 0.40 0.24 0.26 -0.55 8.41 8.77 3ktmB1 HIS 147 HA 0.39 0.14 0.48 -0.75 4.63 4.88 3ktmB1 HIS 147 HB2 0.28 0.05 0.18 -0.04 3.26 3.73 3ktmB1 HIS 147 HB3 0.20 -0.04 0.21 -0.04 3.20 3.53 3ktmB1 HIS 147 HD2 0.12 -0.03 -0.08 -0.04 6.97 6.93 3ktmB1 HIS 147 HE1 -0.13 0.04 -0.13 -0.04 7.75 7.49 3ktmB1 LEU 148 H 0.22 0.08 -0.01 -0.55 8.37 8.11 3ktmB1 LEU 148 HA 0.06 0.15 0.35 -0.75 4.35 4.16 3ktmB1 LEU 148 HB2 0.12 0.04 0.12 -0.04 1.64 1.88 3ktmB1 LEU 148 HB3 0.07 -0.07 0.07 -0.04 1.64 1.67 3ktmB1 LEU 148 HG -0.04 0.00 -0.15 -0.04 1.64 1.42 3ktmB1 LEU 148 HD13 0.03 0.02 0.02 -0.04 0.93 0.97 3ktmB1 LEU 148 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3ktmB1 HIS 149 H 0.10 0.00 -0.31 -0.55 8.41 7.66 3ktmB1 HIS 149 HA -0.19 0.09 0.39 -0.75 4.63 4.16 3ktmB1 HIS 149 HB2 -0.22 -0.03 0.12 -0.04 3.26 3.10 3ktmB1 HIS 149 HB3 -0.36 0.12 0.12 -0.04 3.20 3.04 3ktmB1 HIS 149 HD2 -2.29 0.05 -0.27 -0.04 6.97 4.42 3ktmB1 HIS 149 HE1 -0.30 0.04 -0.04 -0.04 7.75 7.41 3ktmB1 TRP 150 H 0.11 0.42 -0.20 -0.55 7.97 7.76 3ktmB1 TRP 150 HA -0.00 -0.01 0.29 -0.75 4.62 4.15 3ktmB1 TRP 150 HB2 0.09 0.08 0.04 -0.04 3.23 3.41 3ktmB1 TRP 150 HB3 0.08 -0.01 -0.09 -0.04 3.23 3.17 3ktmB1 TRP 150 HD1 0.26 0.07 -0.14 -0.04 7.22 7.38 3ktmB1 TRP 150 HE1 0.14 0.57 0.04 -0.04 10.20 10.91 3ktmB1 TRP 150 HE3 0.08 -0.04 -0.14 -0.04 7.59 7.46 3ktmB1 TRP 150 HZ2 0.06 0.05 -0.18 -0.04 7.44 7.33 3ktmB1 TRP 150 HZ3 0.11 -0.00 -0.16 -0.04 7.13 7.04 3ktmB1 TRP 150 HH2 0.11 -0.03 -0.11 -0.04 7.19 7.11 3ktmB1 HIS 151 H 0.05 0.45 -0.32 -0.55 8.41 8.04 3ktmB1 HIS 151 HA -0.70 0.03 0.38 -0.75 4.63 3.59 3ktmB1 HIS 151 HB2 -0.31 0.02 0.04 -0.04 3.26 2.98 3ktmB1 HIS 151 HB3 -0.20 0.10 0.15 -0.04 3.20 3.21 3ktmB1 HIS 151 HD2 -0.02 -0.03 -0.02 -0.04 6.97 6.85 3ktmB1 HIS 151 HE1 -0.13 0.03 -0.04 -0.04 7.75 7.56 3ktmB1 THR 152 H -0.19 0.53 -0.18 -0.55 8.28 7.89 3ktmB1 THR 152 HA -0.33 0.01 0.41 -0.75 4.39 3.74 3ktmB1 THR 152 HB -0.32 0.22 0.25 -0.04 4.32 4.43 3ktmB1 THR 152 HG23 -0.23 -0.02 -0.15 -0.04 1.22 0.78 3ktmB1 VAL 153 H -0.31 0.56 -0.02 -0.55 8.24 7.93 3ktmB1 VAL 153 HA -0.21 0.01 0.33 -0.75 4.13 3.50 3ktmB1 VAL 153 HB 0.08 0.07 0.02 -0.04 2.12 2.26 3ktmB1 VAL 153 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 3ktmB1 VAL 153 HG23 -0.52 0.03 -0.06 -0.04 0.95 0.36 3ktmB1 ALA 154 H -0.24 0.50 -0.45 -0.55 8.40 7.66 3ktmB1 ALA 154 HA -1.22 0.01 0.36 -0.75 4.34 2.74 3ktmB1 ALA 154 HB3 -0.55 0.03 -0.01 -0.04 1.41 0.85 3ktmB1 LYS 155 H -0.27 0.58 -0.06 -0.55 8.42 8.12 3ktmB1 LYS 155 HA -0.14 -0.01 0.42 -0.75 4.32 3.84 3ktmB1 LYS 155 HB2 -0.19 0.13 0.14 -0.04 1.87 1.90 3ktmB1 LYS 155 HB3 -0.20 0.03 0.15 -0.04 1.79 1.72 3ktmB1 LYS 155 HG2 -0.10 -0.02 -0.05 -0.04 1.46 1.24 3ktmB1 LYS 155 HG3 -0.07 -0.06 0.10 -0.04 1.46 1.40 3ktmB1 LYS 155 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 3ktmB1 LYS 155 HD3 -0.20 -0.03 -0.02 -0.04 1.68 1.40 3ktmB1 LYS 155 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3ktmB1 LYS 155 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 3ktmB1 GLU 156 H -0.19 0.74 -0.04 -0.55 8.60 8.57 3ktmB1 GLU 156 HA -0.09 0.06 0.54 -0.75 4.29 4.05 3ktmB1 GLU 156 HB2 -0.08 -0.04 0.05 -0.04 2.09 1.98 3ktmB1 GLU 156 HB3 -0.11 -0.02 0.06 -0.04 1.99 1.88 3ktmB1 GLU 156 HG2 -0.17 0.23 0.06 -0.04 2.34 2.42 3ktmB1 GLU 156 HG3 -0.11 0.03 -0.08 -0.04 2.34 2.14 3ktmB1 THR 157 H -0.18 0.47 -0.34 -0.55 8.28 7.68 3ktmB1 THR 157 HA -0.01 0.01 0.40 -0.75 4.39 4.03 3ktmB1 THR 157 HB -0.16 0.07 0.04 -0.04 4.32 4.23 3ktmB1 THR 157 HG23 0.19 -0.03 -0.09 -0.04 1.22 1.25 3ktmB1 CYS 158 H -0.08 0.42 -0.32 -0.55 8.50 7.97 3ktmB1 CYS 158 HA 0.09 0.06 0.40 -0.75 4.58 4.37 3ktmB1 CYS 158 HB2 -0.00 0.09 -0.01 -0.04 2.97 3.01 3ktmB1 CYS 158 HB3 0.05 -0.04 -0.54 -0.04 2.97 2.41 3ktmB1 SER 159 H -0.03 0.37 -0.15 -0.55 8.46 8.10 3ktmB1 SER 159 HA -0.00 0.12 0.49 -0.75 4.49 4.34 3ktmB1 SER 159 HB2 -0.04 0.04 0.24 -0.04 3.95 4.15 3ktmB1 SER 159 HB3 -0.03 -0.06 0.01 -0.04 3.93 3.81 3ktmB1 GLU 160 H -0.02 0.69 -0.04 -0.55 8.60 8.68 3ktmB1 GLU 160 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 3ktmB1 GLU 160 HB2 0.00 0.10 0.06 -0.04 2.09 2.22 3ktmB1 GLU 160 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.94 3ktmB1 GLU 160 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.26 3ktmB1 GLU 160 HG3 -0.03 0.22 0.10 -0.04 2.34 2.59 3ktmB1 LYS 161 H 0.02 0.27 -0.82 -0.55 8.42 7.33 3ktmB1 LYS 161 HA 0.01 0.08 0.65 -0.75 4.32 4.32 3ktmB1 LYS 161 HB2 0.04 0.08 0.03 -0.04 1.87 1.97 3ktmB1 LYS 161 HB3 0.02 -0.07 0.10 -0.04 1.79 1.81 3ktmB1 LYS 161 HG2 0.02 -0.06 -0.12 -0.04 1.46 1.26 3ktmB1 LYS 161 HG3 0.04 0.32 0.01 -0.04 1.46 1.79 3ktmB1 LYS 161 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 3ktmB1 LYS 161 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.62 3ktmB1 LYS 161 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 3ktmB1 LYS 161 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 3ktmB1 SER 162 H 0.01 0.67 -0.37 -0.55 8.46 8.22 3ktmB1 SER 162 HA 0.01 0.02 0.38 -0.75 4.49 4.14 3ktmB1 SER 162 HB2 0.01 0.11 -0.05 -0.04 3.95 3.97 3ktmB1 SER 162 HB3 0.01 -0.11 0.21 -0.04 3.93 3.99 3ktmB1 THR 163 H 0.02 0.54 -0.02 -0.55 8.28 8.26 3ktmB1 THR 163 HA 0.02 0.03 0.80 -0.75 4.39 4.49 3ktmB1 THR 163 HB 0.05 0.02 -0.00 -0.04 4.32 4.34 3ktmB1 THR 163 HG23 0.03 0.07 -0.27 -0.04 1.22 1.01 3ktmB1 ASN 164 H 0.04 0.89 0.24 -0.55 8.53 9.16 3ktmB1 ASN 164 HA 0.04 0.13 0.91 -0.75 4.76 5.08 3ktmB1 ASN 164 HB2 0.04 -0.04 -0.12 -0.04 2.88 2.72 3ktmB1 ASN 164 HB3 0.05 0.09 -0.11 -0.04 2.79 2.78 3ktmB1 ASN 164 HD21 0.10 0.02 -0.13 -0.04 7.03 6.98 3ktmB1 ASN 164 HD22 0.09 0.01 -0.20 -0.04 7.74 7.59 3ktmB1 LEU 165 H 0.04 0.14 0.13 -0.55 8.37 8.14 3ktmB1 LEU 165 HA 0.13 0.09 0.56 -0.75 4.35 4.38 3ktmB1 LEU 165 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 3ktmB1 LEU 165 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 3ktmB1 LEU 165 HG 0.09 0.02 -0.46 -0.04 1.64 1.25 3ktmB1 LEU 165 HD13 0.06 0.04 -0.15 -0.04 0.93 0.84 3ktmB1 LEU 165 HD23 -0.23 -0.02 -0.15 -0.04 0.89 0.44 3ktmB1 HIS 166 H 0.24 0.77 0.49 -0.55 8.41 9.36 3ktmB1 HIS 166 HA 0.08 0.11 0.68 -0.75 4.63 4.75 3ktmB1 HIS 166 HB2 0.07 -0.00 -0.01 -0.04 3.26 3.28 3ktmB1 HIS 166 HB3 0.10 0.05 0.11 -0.04 3.20 3.41 3ktmB1 HIS 166 HD2 0.07 0.08 -0.06 -0.04 6.97 7.01 3ktmB1 HIS 166 HE1 0.04 -0.03 -0.00 -0.04 7.75 7.72 3ktmB1 ASP 167 H 0.20 0.28 0.32 -0.55 8.40 8.65 3ktmB1 ASP 167 HA 0.10 0.11 0.53 -0.75 4.63 4.61 3ktmB1 ASP 167 HB2 -0.19 0.13 -0.25 -0.04 2.71 2.36 3ktmB1 ASP 167 HB3 0.07 -0.04 -0.06 -0.04 2.70 2.63 3ktmB1 TYR 168 H -0.06 0.32 0.25 -0.55 8.29 8.24 3ktmB1 TYR 168 HA 0.12 0.20 0.79 -0.75 4.56 4.91 3ktmB1 TYR 168 HB2 0.10 0.05 0.13 -0.04 3.06 3.30 3ktmB1 TYR 168 HB3 0.11 0.01 -0.15 -0.04 2.98 2.90 3ktmB1 TYR 168 HD2 -0.04 -0.05 -0.24 -0.04 7.15 6.78 3ktmB1 TYR 168 HE2 -0.35 0.02 -0.10 -0.04 6.85 6.38 3ktmB1 GLY 169 H 0.18 0.63 0.40 -0.55 8.43 9.10 3ktmB1 GLY 169 HA2 -0.15 0.08 0.66 -0.51 4.01 4.09 3ktmB1 GLY 169 HA3 -0.02 0.04 0.31 -0.51 4.01 3.83 3ktmB1 MET 170 H -0.08 0.11 0.14 -0.55 8.47 8.09 3ktmB1 MET 170 HA -0.17 0.18 0.62 -0.75 4.52 4.40 3ktmB1 MET 170 HB2 -0.55 -0.01 0.01 -0.04 2.15 1.56 3ktmB1 MET 170 HB3 -1.22 0.05 0.02 -0.04 2.03 0.83 3ktmB1 MET 170 HG2 -0.18 -0.01 0.03 -0.04 2.63 2.43 3ktmB1 MET 170 HG3 -1.15 -0.02 -0.01 -0.04 2.56 1.33 3ktmB1 MET 170 HE3 0.25 0.03 -0.20 -0.04 2.10 2.14 3ktmB1 LEU 171 H -0.23 0.42 0.10 -0.55 8.37 8.12 3ktmB1 LEU 171 HA 0.15 0.16 0.68 -0.75 4.35 4.58 3ktmB1 LEU 171 HB2 -0.19 -0.11 -0.30 -0.04 1.64 1.00 3ktmB1 LEU 171 HB3 -0.03 0.01 -0.09 -0.04 1.64 1.49 3ktmB1 LEU 171 HG -0.04 -0.05 -0.52 -0.04 1.64 0.98 3ktmB1 LEU 171 HD13 -0.02 0.01 -0.26 -0.04 0.93 0.62 3ktmB1 LEU 171 HD23 0.06 0.07 -0.10 -0.04 0.89 0.88 3ktmB1 LEU 172 H 0.07 0.14 0.03 -0.55 8.37 8.06 3ktmB1 LEU 172 HA -0.02 0.12 0.38 -0.75 4.35 4.07 3ktmB1 LEU 172 HB2 -0.04 -0.10 -0.10 -0.04 1.64 1.36 3ktmB1 LEU 172 HB3 -0.01 0.13 0.05 -0.04 1.64 1.76 3ktmB1 LEU 172 HG 0.00 -0.10 -0.07 -0.04 1.64 1.43 3ktmB1 LEU 172 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.74 3ktmB1 LEU 172 HD23 0.02 0.03 0.01 -0.04 0.89 0.91 3ktmB1 PRO 173 HA -0.40 0.16 0.71 -0.51 4.44 4.41 3ktmB1 PRO 173 HB2 -0.30 0.03 0.07 -0.04 2.28 2.03 3ktmB1 PRO 173 HB3 -0.47 -0.02 0.08 -0.04 2.02 1.57 3ktmB1 PRO 173 HG2 -0.16 0.06 0.08 -0.04 2.03 1.97 3ktmB1 PRO 173 HG3 -0.47 0.02 0.01 -0.04 2.03 1.55 3ktmB1 PRO 173 HD2 -0.16 0.07 0.13 -0.04 3.68 3.68 3ktmB1 PRO 173 HD3 -1.08 0.07 -0.14 -0.04 3.65 2.46 3ktmB1 CYS 174 H -0.32 0.63 0.39 -0.55 8.50 8.65 3ktmB1 CYS 174 HA -0.08 0.15 0.75 -0.75 4.58 4.65 3ktmB1 CYS 174 HB2 -0.03 -0.02 0.12 -0.04 2.97 2.99 3ktmB1 CYS 174 HB3 -0.03 0.09 -0.08 -0.04 2.97 2.91 3ktmB1 GLY 175 H -0.26 0.26 0.29 -0.55 8.43 8.18 3ktmB1 GLY 175 HA2 -0.08 0.09 0.34 -0.51 4.01 3.84 3ktmB1 GLY 175 HA3 -0.09 0.12 0.43 -0.51 4.01 3.95 3ktmB1 ILE 176 H -0.05 0.17 0.12 -0.55 8.25 7.94 3ktmB1 ILE 176 HA -0.04 0.08 0.53 -0.75 4.18 3.99 3ktmB1 ILE 176 HB -0.00 -0.04 0.19 -0.04 1.89 1.99 3ktmB1 ILE 176 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 3ktmB1 ILE 176 HG13 -0.00 0.11 0.03 -0.04 1.21 1.31 3ktmB1 ILE 176 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.68 3ktmB1 ILE 176 HD13 -0.02 -0.02 0.11 -0.04 0.88 0.91 3ktmB1 ASP 177 H -0.09 0.19 0.42 -0.55 8.40 8.38 3ktmB1 ASP 177 HA 0.16 0.17 0.49 -0.75 4.63 4.70 3ktmB1 ASP 177 HB2 0.17 -0.09 -0.13 -0.04 2.71 2.61 3ktmB1 ASP 177 HB3 0.14 0.09 0.28 -0.04 2.70 3.16 3ktmB1 LYS 178 H -0.57 0.48 -0.13 -0.55 8.42 7.64 3ktmB1 LYS 178 HA -0.00 0.27 0.79 -0.75 4.32 4.63 3ktmB1 LYS 178 HB2 -0.18 -0.18 -0.23 -0.04 1.87 1.23 3ktmB1 LYS 178 HB3 -0.07 0.09 -0.27 -0.04 1.79 1.50 3ktmB1 LYS 178 HG2 -0.02 0.08 -0.59 -0.04 1.46 0.89 3ktmB1 LYS 178 HG3 -0.04 -0.07 -0.23 -0.04 1.46 1.07 3ktmB1 LYS 178 HD2 -0.00 0.16 -0.17 -0.04 1.69 1.63 3ktmB1 LYS 178 HD3 0.04 -0.02 -0.30 -0.04 1.68 1.36 3ktmB1 LYS 178 HE2 0.03 -0.05 -0.05 -0.04 2.99 2.87 3ktmB1 LYS 178 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3ktmB1 PHE 179 H 0.37 0.69 0.22 -0.55 8.34 9.07 3ktmB1 PHE 179 HA -0.02 0.18 1.02 -0.75 4.62 5.04 3ktmB1 PHE 179 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.11 3ktmB1 PHE 179 HB3 -0.20 0.37 0.11 -0.04 3.06 3.30 3ktmB1 PHE 179 HD2 -0.07 0.06 -0.32 -0.04 7.28 6.90 3ktmB1 PHE 179 HE2 -0.15 0.00 -0.12 -0.04 7.38 7.07 3ktmB1 PHE 179 HZ 0.04 0.09 -0.01 -0.04 7.32 7.41 3ktmB1 ARG 180 H 0.02 0.75 0.33 -0.55 8.46 9.02 3ktmB1 ARG 180 HA 0.33 0.10 0.73 -0.75 4.34 4.75 3ktmB1 ARG 180 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 3ktmB1 ARG 180 HB3 0.06 -0.09 0.08 -0.04 1.80 1.81 3ktmB1 ARG 180 HG2 0.09 0.41 0.15 -0.04 1.67 2.27 3ktmB1 ARG 180 HG3 0.04 -0.09 -0.05 -0.04 1.67 1.53 3ktmB1 ARG 180 HD2 0.00 0.04 -0.06 -0.04 3.22 3.17 3ktmB1 ARG 180 HD3 0.02 -0.13 -0.00 -0.04 3.22 3.07 3ktmB1 GLY 181 H -0.71 0.25 -0.06 -0.55 8.43 7.36 3ktmB1 GLY 181 HA2 -1.82 0.07 0.55 -0.51 4.01 2.30 3ktmB1 GLY 181 HA3 -0.54 0.02 0.43 -0.51 4.01 3.41 3ktmB1 VAL 182 H -0.31 0.75 0.38 -0.55 8.24 8.52 3ktmB1 VAL 182 HA -0.11 0.16 0.72 -0.75 4.13 4.15 3ktmB1 VAL 182 HB 0.09 -0.02 -0.18 -0.04 2.12 1.97 3ktmB1 VAL 182 HG13 0.31 -0.01 -0.10 -0.04 0.97 1.13 3ktmB1 VAL 182 HG23 0.27 0.05 -0.14 -0.04 0.95 1.09 3ktmB1 GLU 183 H 0.12 0.66 0.34 -0.55 8.60 9.17 3ktmB1 GLU 183 HA -0.08 0.14 1.11 -0.75 4.29 4.71 3ktmB1 GLU 183 HB2 -0.03 0.09 0.02 -0.04 2.09 2.13 3ktmB1 GLU 183 HB3 0.05 -0.06 -0.04 -0.04 1.99 1.90 3ktmB1 GLU 183 HG2 0.07 0.08 -0.06 -0.04 2.34 2.39 3ktmB1 GLU 183 HG3 0.11 -0.13 0.06 -0.04 2.34 2.34 3ktmB1 PHE 184 H -0.73 1.02 0.45 -0.55 8.34 8.52 3ktmB1 PHE 184 HA 0.06 0.13 0.87 -0.75 4.62 4.93 3ktmB1 PHE 184 HB2 0.05 0.04 0.14 -0.04 3.15 3.35 3ktmB1 PHE 184 HB3 0.10 -0.04 -0.09 -0.04 3.06 3.00 3ktmB1 PHE 184 HD2 -0.01 -0.05 -0.44 -0.04 7.28 6.75 3ktmB1 PHE 184 HE2 -0.02 -0.00 -0.24 -0.04 7.38 7.08 3ktmB1 PHE 184 HZ -0.04 0.01 -0.19 -0.04 7.32 7.07 3ktmB1 VAL 185 H 0.28 0.57 0.37 -0.55 8.24 8.91 3ktmB1 VAL 185 HA 0.05 0.34 1.17 -0.75 4.13 4.93 3ktmB1 VAL 185 HB 0.24 -0.12 0.17 -0.04 2.12 2.36 3ktmB1 VAL 185 HG13 0.16 0.04 -0.15 -0.04 0.97 0.98 3ktmB1 VAL 185 HG23 0.25 0.02 -0.29 -0.04 0.95 0.89 3ktmB1 CYS 186 H 0.09 0.46 0.30 -0.55 8.50 8.80 3ktmB1 CYS 186 HA 0.16 0.20 0.85 -0.75 4.58 5.03 3ktmB1 CYS 186 HB2 0.08 -0.03 0.07 -0.04 2.97 3.06 3ktmB1 CYS 186 HB3 0.09 0.05 -0.07 -0.04 2.97 3.01 3ktmB1 CYS 187 H 0.08 0.72 0.36 -0.55 8.50 9.11 3ktmB1 CYS 187 HA 0.02 0.20 0.87 -0.75 4.58 4.92 3ktmB1 CYS 187 HB2 0.02 0.01 -0.04 -0.04 2.97 2.92 3ktmB1 CYS 187 HB3 -0.04 0.10 0.05 -0.04 2.97 3.04 3ktmB1 PRO 188 HA 0.01 0.06 0.52 -0.51 4.44 4.52 3ktmB1 PRO 188 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 3ktmB1 PRO 188 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 3ktmB1 PRO 188 HG2 -0.00 0.03 0.06 -0.04 2.03 2.07 3ktmB1 PRO 188 HG3 0.01 0.10 0.08 -0.04 2.03 2.18 3ktmB1 PRO 188 HD2 -0.02 0.11 0.12 -0.04 3.68 3.85 3ktmB1 PRO 188 HD3 -0.00 0.21 0.04 -0.04 3.65 3.86 3ktmB1 LEU 189 H 0.02 0.19 0.22 -0.55 8.37 8.25 3ktmB1 LEU 189 HA 0.02 0.08 0.29 -0.75 4.35 3.99 3ktmB1 LEU 189 HB2 0.01 -0.07 0.16 -0.04 1.64 1.70 3ktmB1 LEU 189 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.52 3ktmB1 LEU 189 HG 0.02 0.08 -0.06 -0.04 1.64 1.63 3ktmB1 LEU 189 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 3ktmB1 LEU 189 HD23 0.02 0.02 -0.23 -0.04 0.89 0.65 3ktmB1 ALA 190 H 0.01 0.05 -0.05 -0.55 8.40 7.86 3ktmB1 ALA 190 HA 0.01 -0.02 0.26 -0.75 4.34 3.83 3ktmB1 ALA 190 HB3 0.01 0.06 0.00 -0.04 1.41 1.44 3ktmB1 ILE 191 H 0.01 0.08 -0.09 -0.55 8.25 7.71 3ktmB1 ILE 191 HA 0.01 0.21 0.90 -0.75 4.18 4.55 3ktmB1 ILE 191 HB 0.01 -0.07 -0.15 -0.04 1.89 1.64 3ktmB1 ILE 191 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 3ktmB1 ILE 191 HG13 0.02 0.23 -0.28 -0.04 1.21 1.14 3ktmB1 ILE 191 HG23 0.01 -0.02 -0.33 -0.04 0.93 0.55 3ktmB1 ILE 191 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 3ktmB1 GLU 192 H 0.01 0.18 0.08 -0.55 8.60 8.32 3ktmB1 GLU 192 HA 0.01 0.06 0.70 -0.75 4.29 4.30 3ktmB1 GLU 192 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3ktmB1 GLU 192 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 3ktmB1 GLU 192 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 3ktmB1 GLU 192 HG3 0.01 0.15 -0.15 -0.04 2.34 2.30 3ktmB1 GLY 193 H 0.01 0.12 0.17 -0.55 8.43 8.18 3ktmB1 GLY 193 HA2 0.00 0.12 0.54 -0.51 4.01 4.16 3ktmB1 GLY 193 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 3ktmB1 ARG 194 H 0.00 0.25 0.20 -0.55 8.46 8.36 3ktmB1 ARG 194 HA 0.00 0.09 0.55 -0.75 4.34 4.23 3ktmB1 ARG 194 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 3ktmB1 ARG 194 HB3 0.00 0.13 -0.34 -0.04 1.80 1.55 3ktmB1 ARG 194 HG2 0.00 -0.06 -0.07 -0.04 1.67 1.50 3ktmB1 ARG 194 HG3 0.00 -0.00 -0.40 -0.04 1.67 1.23 3ktmB1 ARG 194 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.05 3ktmB1 ARG 194 HD3 0.00 0.03 -0.09 -0.04 3.22 3.13 3ktmB1 LYS 195 H 0.00 0.25 0.18 -0.55 8.42 8.30 3ktmB1 LYS 195 HA -0.00 0.17 0.80 -0.75 4.32 4.53 3ktmB1 LYS 195 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 3ktmB1 LYS 195 HB3 -0.00 0.05 0.06 -0.04 1.79 1.86 3ktmB1 LYS 195 HG2 -0.00 0.09 0.03 -0.04 1.46 1.54 3ktmB1 LYS 195 HG3 0.00 -0.06 -0.37 -0.04 1.46 0.99 3ktmB1 LYS 195 HD2 0.00 -0.01 -0.05 -0.04 1.69 1.58 3ktmB1 LYS 195 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 3ktmB1 LYS 195 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 3ktmB1 LYS 195 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 3ktmB1 LEU 196 H -0.00 0.17 0.15 -0.55 8.37 8.15 3ktmB1 LEU 196 HA -0.00 0.20 0.97 -0.75 4.35 4.77 3ktmB1 LEU 196 HB2 -0.00 0.03 -0.02 -0.04 1.64 1.60 3ktmB1 LEU 196 HB3 -0.00 -0.00 0.09 -0.04 1.64 1.68 3ktmB1 LEU 196 HG -0.00 -0.03 -0.41 -0.04 1.64 1.15 3ktmB1 LEU 196 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 3ktmB1 LEU 196 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 3ktmB1 ALA 197 H -0.00 0.22 0.07 -0.55 8.40 8.14 3ktmB1 ALA 197 HA -0.00 0.17 0.81 -0.75 4.34 4.57 3ktmB1 ALA 197 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3ktmB1 ALA 198 H -0.00 0.27 -0.09 -0.55 8.40 8.03 3ktmB1 ALA 198 HA -0.00 0.28 0.79 -0.75 4.34 4.66 3ktmB1 ALA 198 HB3 -0.00 0.02 -0.05 -0.04 1.41 1.34