============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 -72.659 5.534 25.233 -99.200 -91.000 HIS 15 0.900 -61.392 19.768 21.381 -99.200 -91.000 TYR 30 0.840 -75.986 8.695 23.523 -99.200 -91.000 HIS 37 0.900 -66.559 29.490 26.762 -99.200 -91.000 TYR 47 0.840 -79.285 25.038 18.384 -99.200 -91.000 HIS 58 0.900 -64.382 15.962 30.391 -99.200 -91.000 TYR 70 0.840 -72.208 22.718 47.929 -99.200 -91.000 PHE 74 1.000 -75.778 25.364 37.038 -99.200 -91.000 HIS 98 0.900 -78.779 15.061 41.397 -99.200 -91.000 PHE 107 1.000 -56.748 12.456 32.069 -99.200 -91.000 TYR 114 0.840 -53.876 -0.489 34.988 -99.200 -91.000 HIS 148 0.900 -67.030 -7.819 30.543 -99.200 -91.000 HIS 180 0.900 -59.906 11.144 6.982 -99.200 -91.000 TRP 182 1.040 -66.371 13.715 14.227 -99.200 -91.000 TRP6 182 1.020 -66.103 16.035 14.599 -99.200 -91.000 HIS 185 0.900 -65.489 2.872 11.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktsB1 LEU 1 HA -0.04 -0.11 0.18 -0.75 4.35 3.62 3ktsB1 LEU 1 HB2 -0.05 -0.01 -0.08 -0.04 1.64 1.45 3ktsB1 LEU 1 HB3 -0.05 0.05 -0.12 -0.04 1.64 1.48 3ktsB1 LEU 1 HG -0.03 -0.01 0.02 -0.04 1.64 1.58 3ktsB1 LEU 1 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 3ktsB1 LEU 1 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3ktsB1 GLU 2 H -0.06 0.06 0.05 -0.55 8.60 8.10 3ktsB1 GLU 2 HA -0.10 0.12 0.71 -0.75 4.29 4.26 3ktsB1 GLU 2 HB2 -0.07 -0.06 0.12 -0.04 2.09 2.04 3ktsB1 GLU 2 HB3 -0.10 0.02 -0.11 -0.04 1.99 1.76 3ktsB1 GLU 2 HG2 -0.07 0.07 0.05 -0.04 2.34 2.35 3ktsB1 GLU 2 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.25 3ktsB1 LEU 3 H -0.21 0.18 0.05 -0.55 8.37 7.84 3ktsB1 LEU 3 HA -0.21 0.10 0.19 -0.75 4.35 3.68 3ktsB1 LEU 3 HB2 -0.44 -0.03 0.07 -0.04 1.64 1.20 3ktsB1 LEU 3 HB3 -0.34 -0.03 -0.05 -0.04 1.64 1.18 3ktsB1 LEU 3 HG -0.14 0.13 0.06 -0.04 1.64 1.65 3ktsB1 LEU 3 HD13 -0.10 -0.02 0.04 -0.04 0.93 0.81 3ktsB1 LEU 3 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 3ktsB1 PRO 4 HA -0.10 0.07 0.28 -0.51 4.44 4.17 3ktsB1 PRO 4 HB2 0.15 -0.01 0.03 -0.04 2.28 2.40 3ktsB1 PRO 4 HB3 0.14 0.01 0.06 -0.04 2.02 2.19 3ktsB1 PRO 4 HG2 0.10 0.05 0.02 -0.04 2.03 2.15 3ktsB1 PRO 4 HG3 0.02 0.04 0.07 -0.04 2.03 2.13 3ktsB1 PRO 4 HD2 -0.17 0.09 0.05 -0.04 3.68 3.61 3ktsB1 PRO 4 HD3 -0.11 0.18 0.15 -0.04 3.65 3.83 3ktsB1 PHE 5 H -1.11 0.24 0.23 -0.55 8.34 7.14 3ktsB1 PHE 5 HA -0.10 0.00 0.49 -0.75 4.62 4.26 3ktsB1 PHE 5 HB2 -0.19 0.06 0.06 -0.04 3.15 3.04 3ktsB1 PHE 5 HB3 -0.51 -0.07 0.01 -0.04 3.06 2.45 3ktsB1 PHE 5 HD2 -1.12 0.00 -0.05 -0.04 7.28 6.07 3ktsB1 PHE 5 HE2 -0.22 -0.02 -0.16 -0.04 7.38 6.93 3ktsB1 PHE 5 HZ -0.14 -0.05 -0.19 -0.04 7.32 6.90 3ktsB1 SER 6 H -0.04 0.46 -0.04 -0.55 8.46 8.29 3ktsB1 SER 6 HA -0.02 0.20 0.71 -0.75 4.49 4.63 3ktsB1 SER 6 HB2 -0.03 -0.04 0.08 -0.04 3.95 3.92 3ktsB1 SER 6 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 3ktsB1 ASN 7 H 0.02 0.12 0.05 -0.55 8.53 8.18 3ktsB1 ASN 7 HA 0.02 0.20 0.57 -0.75 4.76 4.80 3ktsB1 ASN 7 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 3ktsB1 ASN 7 HB3 0.02 -0.01 0.19 -0.04 2.79 2.96 3ktsB1 ASN 7 HD21 0.01 0.00 0.00 -0.04 7.03 7.00 3ktsB1 ASN 7 HD22 0.01 0.01 0.04 -0.04 7.74 7.77 3ktsB1 GLN 8 H 0.06 0.39 -0.79 -0.55 8.47 7.57 3ktsB1 GLN 8 HA 0.04 0.08 0.75 -0.75 4.36 4.48 3ktsB1 GLN 8 HB2 0.10 -0.06 -0.11 -0.04 2.15 2.04 3ktsB1 GLN 8 HB3 0.07 0.04 -0.04 -0.04 2.02 2.05 3ktsB1 GLN 8 HG2 0.04 0.24 -0.09 -0.04 2.40 2.54 3ktsB1 GLN 8 HG3 0.06 -0.01 0.13 -0.04 2.39 2.52 3ktsB1 GLN 8 HE21 0.08 0.20 0.13 -0.04 6.97 7.33 3ktsB1 GLN 8 HE22 0.03 0.31 0.19 -0.04 7.69 8.17 3ktsB1 SER 9 H 0.01 0.10 0.04 -0.55 8.46 8.07 3ktsB1 SER 9 HA -0.03 0.27 0.52 -0.75 4.49 4.49 3ktsB1 SER 9 HB2 -0.09 -0.07 0.12 -0.04 3.95 3.87 3ktsB1 SER 9 HB3 -0.21 -0.06 -0.05 -0.04 3.93 3.57 3ktsB1 ILE 10 H 0.02 0.08 0.04 -0.55 8.25 7.84 3ktsB1 ILE 10 HA 0.03 0.26 0.93 -0.75 4.18 4.65 3ktsB1 ILE 10 HB 0.11 -0.05 0.13 -0.04 1.89 2.04 3ktsB1 ILE 10 HG12 0.14 0.02 -0.05 -0.04 1.49 1.56 3ktsB1 ILE 10 HG13 0.04 0.07 -0.12 -0.04 1.21 1.16 3ktsB1 ILE 10 HG23 0.26 0.03 -0.20 -0.04 0.93 0.98 3ktsB1 ILE 10 HD13 0.05 -0.06 -0.07 -0.04 0.88 0.76 3ktsB1 ILE 11 H 0.01 0.80 0.20 -0.55 8.25 8.71 3ktsB1 ILE 11 HA -0.02 0.31 0.78 -0.75 4.18 4.50 3ktsB1 ILE 11 HB -0.09 -0.14 -0.06 -0.04 1.89 1.55 3ktsB1 ILE 11 HG12 -0.17 0.07 -0.24 -0.04 1.49 1.11 3ktsB1 ILE 11 HG13 -0.14 -0.03 -0.36 -0.04 1.21 0.64 3ktsB1 ILE 11 HG23 -0.10 0.02 -0.40 -0.04 0.93 0.41 3ktsB1 ILE 11 HD13 -0.68 0.00 -0.22 -0.04 0.88 -0.05 3ktsB1 PRO 12 HA 0.45 0.13 0.57 -0.51 4.44 5.07 3ktsB1 PRO 12 HB2 -0.67 -0.02 -0.05 -0.04 2.28 1.50 3ktsB1 PRO 12 HB3 -1.23 -0.01 0.08 -0.04 2.02 0.82 3ktsB1 PRO 12 HG2 -0.21 0.04 0.20 -0.04 2.03 2.02 3ktsB1 PRO 12 HG3 -0.33 0.09 0.09 -0.04 2.03 1.84 3ktsB1 PRO 12 HD2 -0.05 0.34 0.28 -0.04 3.68 4.21 3ktsB1 PRO 12 HD3 -0.05 0.12 -0.02 -0.04 3.65 3.65 3ktsB1 ALA 13 H 0.49 0.50 0.29 -0.55 8.40 9.14 3ktsB1 ALA 13 HA 0.04 0.25 0.96 -0.75 4.34 4.84 3ktsB1 ALA 13 HB3 0.08 -0.05 -0.19 -0.04 1.41 1.20 3ktsB1 ALA 14 H -0.00 0.86 0.32 -0.55 8.40 9.03 3ktsB1 ALA 14 HA 0.18 0.07 0.92 -0.75 4.34 4.76 3ktsB1 ALA 14 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 3ktsB1 HIS 15 H 0.25 0.11 0.22 -0.55 8.41 8.44 3ktsB1 HIS 15 HA 0.05 0.03 0.89 -0.75 4.63 4.84 3ktsB1 HIS 15 HB2 0.07 -0.04 0.18 -0.04 3.26 3.42 3ktsB1 HIS 15 HB3 0.04 0.03 0.06 -0.04 3.20 3.28 3ktsB1 HIS 15 HD2 0.10 0.08 0.06 -0.04 6.97 7.16 3ktsB1 HIS 15 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 3ktsB1 ASN 16 H 0.18 -0.01 0.17 -0.55 8.53 8.32 3ktsB1 ASN 16 HA 0.10 0.30 0.87 -0.75 4.76 5.28 3ktsB1 ASN 16 HB2 0.11 -0.21 0.09 -0.04 2.88 2.83 3ktsB1 ASN 16 HB3 0.08 -0.05 0.20 -0.04 2.79 2.97 3ktsB1 ASN 16 HD21 0.06 0.08 0.02 -0.04 7.03 7.15 3ktsB1 ASN 16 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 3ktsB1 GLN 17 H 0.08 0.21 0.18 -0.55 8.47 8.39 3ktsB1 GLN 17 HA 0.05 0.20 0.62 -0.75 4.36 4.47 3ktsB1 GLN 17 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 3ktsB1 GLN 17 HB3 0.04 -0.05 0.14 -0.04 2.02 2.11 3ktsB1 GLN 17 HG2 0.01 -0.00 -0.14 -0.04 2.40 2.22 3ktsB1 GLN 17 HG3 0.01 0.07 0.02 -0.04 2.39 2.44 3ktsB1 GLN 17 HE21 -0.05 0.03 -0.04 -0.04 6.97 6.87 3ktsB1 GLN 17 HE22 -0.05 0.02 -0.09 -0.04 7.69 7.53 3ktsB1 LYS 18 H 0.06 0.09 0.01 -0.55 8.42 8.02 3ktsB1 LYS 18 HA 0.04 0.16 0.44 -0.75 4.32 4.21 3ktsB1 LYS 18 HB2 0.06 -0.06 0.06 -0.04 1.87 1.89 3ktsB1 LYS 18 HB3 0.06 0.09 0.03 -0.04 1.79 1.92 3ktsB1 LYS 18 HG2 0.03 0.06 0.03 -0.04 1.46 1.55 3ktsB1 LYS 18 HG3 0.04 -0.06 0.07 -0.04 1.46 1.48 3ktsB1 LYS 18 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 3ktsB1 LYS 18 HD3 0.03 0.04 0.01 -0.04 1.68 1.73 3ktsB1 LYS 18 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 3ktsB1 LYS 18 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3ktsB1 ASP 19 H 0.10 -0.04 -0.46 -0.55 8.40 7.45 3ktsB1 ASP 19 HA 0.17 0.12 0.54 -0.75 4.63 4.71 3ktsB1 ASP 19 HB2 0.14 0.15 0.15 -0.04 2.71 3.11 3ktsB1 ASP 19 HB3 0.24 0.13 0.08 -0.04 2.70 3.12 3ktsB1 MET 20 H 0.05 0.25 -0.34 -0.55 8.47 7.88 3ktsB1 MET 20 HA -0.06 0.11 0.44 -0.75 4.52 4.25 3ktsB1 MET 20 HB2 -0.00 0.05 0.00 -0.04 2.15 2.16 3ktsB1 MET 20 HB3 0.03 -0.03 0.11 -0.04 2.03 2.10 3ktsB1 MET 20 HG2 0.06 0.00 0.01 -0.04 2.63 2.65 3ktsB1 MET 20 HG3 0.07 0.04 -0.60 -0.04 2.56 2.03 3ktsB1 MET 20 HE3 0.07 -0.03 0.01 -0.04 2.10 2.10 3ktsB1 GLU 21 H 0.04 0.18 -0.32 -0.55 8.60 7.95 3ktsB1 GLU 21 HA 0.06 0.11 0.42 -0.75 4.29 4.11 3ktsB1 GLU 21 HB2 0.04 -0.08 0.17 -0.04 2.09 2.18 3ktsB1 GLU 21 HB3 0.04 0.04 0.00 -0.04 1.99 2.04 3ktsB1 GLU 21 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.31 3ktsB1 GLU 21 HG3 0.06 0.05 0.04 -0.04 2.34 2.45 3ktsB1 LYS 22 H 0.04 0.30 -0.20 -0.55 8.42 8.00 3ktsB1 LYS 22 HA 0.03 0.08 0.46 -0.75 4.32 4.14 3ktsB1 LYS 22 HB2 0.12 0.09 0.08 -0.04 1.87 2.12 3ktsB1 LYS 22 HB3 0.15 -0.02 0.04 -0.04 1.79 1.92 3ktsB1 LYS 22 HG2 0.08 0.07 0.09 -0.04 1.46 1.66 3ktsB1 LYS 22 HG3 0.16 -0.10 0.04 -0.04 1.46 1.52 3ktsB1 LYS 22 HD2 0.13 -0.01 0.01 -0.04 1.69 1.79 3ktsB1 LYS 22 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 3ktsB1 LYS 22 HE2 0.07 -0.01 -0.02 -0.04 2.99 3.00 3ktsB1 LYS 22 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.97 3ktsB1 ILE 23 H -0.13 0.26 -0.38 -0.55 8.25 7.45 3ktsB1 ILE 23 HA -0.27 0.15 0.68 -0.75 4.18 3.98 3ktsB1 ILE 23 HB -0.49 0.05 0.09 -0.04 1.89 1.50 3ktsB1 ILE 23 HG12 -0.21 0.03 0.08 -0.04 1.49 1.34 3ktsB1 ILE 23 HG13 -0.20 0.12 -0.22 -0.04 1.21 0.87 3ktsB1 ILE 23 HG23 -1.28 -0.01 -0.10 -0.04 0.93 -0.51 3ktsB1 ILE 23 HD13 -0.29 -0.03 -0.22 -0.04 0.88 0.30 3ktsB1 LEU 24 H -0.07 0.18 -0.48 -0.55 8.37 7.46 3ktsB1 LEU 24 HA -0.09 0.20 0.73 -0.75 4.35 4.44 3ktsB1 LEU 24 HB2 -0.01 0.17 0.17 -0.04 1.64 1.93 3ktsB1 LEU 24 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.52 3ktsB1 LEU 24 HG -0.10 0.10 0.09 -0.04 1.64 1.69 3ktsB1 LEU 24 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.80 3ktsB1 LEU 24 HD23 -0.07 -0.03 -0.04 -0.04 0.89 0.70 3ktsB1 GLU 25 H -0.05 0.15 -0.33 -0.55 8.60 7.83 3ktsB1 GLU 25 HA -0.03 0.18 0.66 -0.75 4.29 4.35 3ktsB1 GLU 25 HB2 -0.01 0.07 0.13 -0.04 2.09 2.24 3ktsB1 GLU 25 HB3 -0.00 -0.06 0.19 -0.04 1.99 2.07 3ktsB1 GLU 25 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.27 3ktsB1 GLU 25 HG3 -0.01 0.01 -0.12 -0.04 2.34 2.18 3ktsB1 LEU 26 H -0.07 0.42 -0.67 -0.55 8.37 7.50 3ktsB1 LEU 26 HA -0.03 0.10 0.88 -0.75 4.35 4.55 3ktsB1 LEU 26 HB2 -0.14 0.14 -0.08 -0.04 1.64 1.52 3ktsB1 LEU 26 HB3 -0.10 -0.13 -0.03 -0.04 1.64 1.34 3ktsB1 LEU 26 HG -0.02 -0.03 0.02 -0.04 1.64 1.57 3ktsB1 LEU 26 HD13 -0.01 0.08 -0.14 -0.04 0.93 0.82 3ktsB1 LEU 26 HD23 -0.23 -0.04 -0.02 -0.04 0.89 0.56 3ktsB1 ASP 27 H -0.01 0.11 0.12 -0.55 8.40 8.07 3ktsB1 ASP 27 HA -0.02 0.20 0.45 -0.75 4.63 4.50 3ktsB1 ASP 27 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 3ktsB1 ASP 27 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3ktsB1 LEU 28 H -0.04 0.02 -0.50 -0.55 8.37 7.30 3ktsB1 LEU 28 HA 0.01 0.02 0.75 -0.75 4.35 4.38 3ktsB1 LEU 28 HB2 -0.08 0.04 0.12 -0.04 1.64 1.68 3ktsB1 LEU 28 HB3 -0.01 0.07 0.10 -0.04 1.64 1.76 3ktsB1 LEU 28 HG 0.00 -0.11 0.01 -0.04 1.64 1.50 3ktsB1 LEU 28 HD13 -0.01 0.02 0.07 -0.04 0.93 0.97 3ktsB1 LEU 28 HD23 0.04 0.02 0.07 -0.04 0.89 0.98 3ktsB1 THR 29 H 0.04 0.06 0.20 -0.55 8.28 8.03 3ktsB1 THR 29 HA -0.05 0.27 0.46 -0.75 4.39 4.31 3ktsB1 THR 29 HB -0.01 0.08 0.09 -0.04 4.32 4.44 3ktsB1 THR 29 HG23 0.11 -0.01 0.10 -0.04 1.22 1.37 3ktsB1 TYR 30 H 0.17 0.00 0.01 -0.55 8.29 7.92 3ktsB1 TYR 30 HA -0.02 0.21 0.90 -0.75 4.56 4.89 3ktsB1 TYR 30 HB2 0.01 -0.06 0.05 -0.04 3.06 3.03 3ktsB1 TYR 30 HB3 -0.10 0.00 -0.11 -0.04 2.98 2.73 3ktsB1 TYR 30 HD2 0.06 -0.01 -0.13 -0.04 7.15 7.04 3ktsB1 TYR 30 HE2 0.13 0.01 -0.18 -0.04 6.85 6.77 3ktsB1 MET 31 H 0.04 0.49 0.31 -0.55 8.47 8.76 3ktsB1 MET 31 HA -0.05 0.17 0.69 -0.75 4.52 4.57 3ktsB1 MET 31 HB2 -0.11 -0.05 0.02 -0.04 2.15 1.96 3ktsB1 MET 31 HB3 -0.11 0.15 -0.31 -0.04 2.03 1.73 3ktsB1 MET 31 HG2 -0.08 0.14 -0.29 -0.04 2.63 2.35 3ktsB1 MET 31 HG3 -0.04 -0.19 -0.43 -0.04 2.56 1.85 3ktsB1 MET 31 HE3 -0.10 0.04 -0.18 -0.04 2.10 1.83 3ktsB1 VAL 32 H -0.04 0.67 0.30 -0.55 8.24 8.62 3ktsB1 VAL 32 HA -0.01 0.27 1.04 -0.75 4.13 4.67 3ktsB1 VAL 32 HB 0.01 -0.03 0.00 -0.04 2.12 2.05 3ktsB1 VAL 32 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 3ktsB1 VAL 32 HG23 -0.05 -0.00 -0.27 -0.04 0.95 0.59 3ktsB1 MET 33 H 0.01 0.64 0.20 -0.55 8.47 8.77 3ktsB1 MET 33 HA -0.00 0.13 0.97 -0.75 4.52 4.86 3ktsB1 MET 33 HB2 0.01 0.03 -0.08 -0.04 2.15 2.06 3ktsB1 MET 33 HB3 0.02 -0.06 -0.04 -0.04 2.03 1.91 3ktsB1 MET 33 HG2 0.02 0.00 -0.20 -0.04 2.63 2.41 3ktsB1 MET 33 HG3 0.01 0.02 -0.10 -0.04 2.56 2.45 3ktsB1 MET 33 HE3 0.01 0.03 -0.20 -0.04 2.10 1.90 3ktsB1 LEU 34 H -0.03 0.56 0.19 -0.55 8.37 8.55 3ktsB1 LEU 34 HA 0.05 0.05 0.36 -0.75 4.35 4.05 3ktsB1 LEU 34 HB2 -0.18 0.16 0.20 -0.04 1.64 1.78 3ktsB1 LEU 34 HB3 -0.11 -0.04 0.02 -0.04 1.64 1.47 3ktsB1 LEU 34 HG -0.07 0.00 -0.28 -0.04 1.64 1.25 3ktsB1 LEU 34 HD13 -0.60 -0.03 -0.33 -0.04 0.93 -0.07 3ktsB1 LEU 34 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 3ktsB1 GLU 35 H -0.02 0.15 0.26 -0.55 8.60 8.44 3ktsB1 GLU 35 HA -0.06 0.29 0.96 -0.75 4.29 4.73 3ktsB1 GLU 35 HB2 0.02 -0.09 0.14 -0.04 2.09 2.12 3ktsB1 GLU 35 HB3 -0.00 0.08 0.22 -0.04 1.99 2.25 3ktsB1 GLU 35 HG2 -0.15 0.06 -0.00 -0.04 2.34 2.21 3ktsB1 GLU 35 HG3 -0.05 -0.00 0.08 -0.04 2.34 2.33 3ktsB1 THR 36 H -0.09 0.63 0.37 -0.55 8.28 8.64 3ktsB1 THR 36 HA -0.10 0.16 0.88 -0.75 4.39 4.59 3ktsB1 THR 36 HB 0.02 -0.04 -0.07 -0.04 4.32 4.20 3ktsB1 THR 36 HG23 0.02 0.02 -0.39 -0.04 1.22 0.82 3ktsB1 HIS 37 H 0.09 0.19 0.13 -0.55 8.41 8.27 3ktsB1 HIS 37 HA 0.03 0.20 0.98 -0.75 4.63 5.09 3ktsB1 HIS 37 HB2 0.02 -0.07 0.13 -0.04 3.26 3.30 3ktsB1 HIS 37 HB3 0.02 0.03 0.10 -0.04 3.20 3.30 3ktsB1 HIS 37 HD2 0.02 0.02 -0.01 -0.04 6.97 6.96 3ktsB1 HIS 37 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 3ktsB1 VAL 38 H 0.09 0.65 0.20 -0.55 8.24 8.63 3ktsB1 VAL 38 HA 0.11 0.05 0.22 -0.75 4.13 3.75 3ktsB1 VAL 38 HB 0.05 0.07 -0.08 -0.04 2.12 2.12 3ktsB1 VAL 38 HG13 0.02 0.04 0.01 -0.04 0.97 1.00 3ktsB1 VAL 38 HG23 0.07 0.01 -0.07 -0.04 0.95 0.92 3ktsB1 ALA 39 H 0.08 0.08 -0.18 -0.55 8.40 7.84 3ktsB1 ALA 39 HA 0.06 0.12 0.43 -0.75 4.34 4.20 3ktsB1 ALA 39 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 3ktsB1 GLN 40 H 0.10 0.30 -0.26 -0.55 8.47 8.06 3ktsB1 GLN 40 HA 0.04 0.20 0.82 -0.75 4.36 4.66 3ktsB1 GLN 40 HB2 0.11 -0.01 0.09 -0.04 2.15 2.30 3ktsB1 GLN 40 HB3 0.05 -0.01 0.10 -0.04 2.02 2.11 3ktsB1 GLN 40 HG2 0.01 0.08 -0.06 -0.04 2.40 2.39 3ktsB1 GLN 40 HG3 0.01 -0.06 -0.08 -0.04 2.39 2.21 3ktsB1 GLN 40 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 3ktsB1 GLN 40 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 3ktsB1 LEU 41 H 0.09 0.34 -0.26 -0.55 8.37 7.99 3ktsB1 LEU 41 HA 0.06 -0.01 0.12 -0.75 4.35 3.76 3ktsB1 LEU 41 HB2 0.09 -0.03 -0.09 -0.04 1.64 1.57 3ktsB1 LEU 41 HB3 0.12 0.10 0.10 -0.04 1.64 1.92 3ktsB1 LEU 41 HG 0.03 0.06 -0.30 -0.04 1.64 1.38 3ktsB1 LEU 41 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 3ktsB1 LEU 41 HD23 0.12 0.00 -0.12 -0.04 0.89 0.85 3ktsB1 LYS 42 H 0.05 0.19 -0.05 -0.55 8.42 8.05 3ktsB1 LYS 42 HA -0.02 0.15 0.44 -0.75 4.32 4.13 3ktsB1 LYS 42 HB2 -0.00 0.02 0.10 -0.04 1.87 1.94 3ktsB1 LYS 42 HB3 0.02 -0.05 0.06 -0.04 1.79 1.77 3ktsB1 LYS 42 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 3ktsB1 LYS 42 HG3 -0.05 0.20 0.13 -0.04 1.46 1.70 3ktsB1 LYS 42 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 3ktsB1 LYS 42 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.55 3ktsB1 LYS 42 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3ktsB1 LYS 42 HE3 -0.03 0.16 0.05 -0.04 2.99 3.13 3ktsB1 ALA 43 H 0.03 0.10 -0.29 -0.55 8.40 7.69 3ktsB1 ALA 43 HA 0.03 0.05 0.34 -0.75 4.34 4.01 3ktsB1 ALA 43 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 3ktsB1 LEU 44 H 0.03 0.45 -0.19 -0.55 8.37 8.12 3ktsB1 LEU 44 HA 0.06 0.03 0.46 -0.75 4.35 4.14 3ktsB1 LEU 44 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 3ktsB1 LEU 44 HB3 0.05 -0.03 -0.05 -0.04 1.64 1.56 3ktsB1 LEU 44 HG 0.05 0.12 -0.06 -0.04 1.64 1.70 3ktsB1 LEU 44 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 3ktsB1 LEU 44 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 3ktsB1 VAL 45 H 0.03 0.53 -0.04 -0.55 8.24 8.21 3ktsB1 VAL 45 HA 0.01 -0.01 0.40 -0.75 4.13 3.78 3ktsB1 VAL 45 HB -0.01 0.10 0.15 -0.04 2.12 2.32 3ktsB1 VAL 45 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 3ktsB1 VAL 45 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.82 3ktsB1 LYS 46 H 0.02 0.63 0.05 -0.55 8.42 8.56 3ktsB1 LYS 46 HA -0.01 0.10 0.39 -0.75 4.32 4.06 3ktsB1 LYS 46 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 3ktsB1 LYS 46 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3ktsB1 LYS 46 HG2 -0.01 0.08 0.13 -0.04 1.46 1.61 3ktsB1 LYS 46 HG3 -0.00 -0.09 0.00 -0.04 1.46 1.33 3ktsB1 LYS 46 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 3ktsB1 LYS 46 HD3 -0.01 -0.06 0.03 -0.04 1.68 1.60 3ktsB1 LYS 46 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 3ktsB1 LYS 46 HE3 -0.04 0.22 0.01 -0.04 2.99 3.15 3ktsB1 TYR 47 H 0.15 0.36 -0.30 -0.55 8.29 7.94 3ktsB1 TYR 47 HA -0.02 0.04 0.47 -0.75 4.56 4.30 3ktsB1 TYR 47 HB2 -0.01 0.04 0.14 -0.04 3.06 3.19 3ktsB1 TYR 47 HB3 -0.01 0.07 0.13 -0.04 2.98 3.12 3ktsB1 TYR 47 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.02 3ktsB1 TYR 47 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 3ktsB1 ALA 48 H 0.07 0.41 -0.22 -0.55 8.40 8.11 3ktsB1 ALA 48 HA -0.10 0.04 0.46 -0.75 4.34 3.98 3ktsB1 ALA 48 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3ktsB1 GLN 49 H -0.05 0.38 -0.19 -0.55 8.47 8.06 3ktsB1 GLN 49 HA -0.09 0.30 0.74 -0.75 4.36 4.55 3ktsB1 GLN 49 HB2 -0.04 0.06 0.19 -0.04 2.15 2.31 3ktsB1 GLN 49 HB3 -0.06 -0.06 0.07 -0.04 2.02 1.93 3ktsB1 GLN 49 HG2 -0.07 -0.05 0.14 -0.04 2.40 2.38 3ktsB1 GLN 49 HG3 -0.06 -0.00 0.11 -0.04 2.39 2.40 3ktsB1 GLN 49 HE21 -0.03 0.57 0.20 -0.04 6.97 7.66 3ktsB1 GLN 49 HE22 -0.05 -0.26 0.11 -0.04 7.69 7.45 3ktsB1 ALA 50 H -0.11 0.36 -0.18 -0.55 8.40 7.93 3ktsB1 ALA 50 HA -0.09 0.05 0.57 -0.75 4.34 4.11 3ktsB1 ALA 50 HB3 -0.13 0.01 0.14 -0.04 1.41 1.39 3ktsB1 GLY 51 H -0.26 0.33 -0.27 -0.55 8.43 7.69 3ktsB1 GLY 51 HA2 -0.20 0.01 0.54 -0.51 4.01 3.85 3ktsB1 GLY 51 HA3 -0.24 -0.00 0.31 -0.51 4.01 3.56 3ktsB1 GLY 52 H -0.12 0.19 -0.86 -0.55 8.43 7.10 3ktsB1 GLY 52 HA2 -0.09 0.02 0.25 -0.51 4.01 3.69 3ktsB1 GLY 52 HA3 -0.08 0.01 0.46 -0.51 4.01 3.88 3ktsB1 LYS 53 H -0.12 0.37 0.16 -0.55 8.42 8.28 3ktsB1 LYS 53 HA -0.14 0.27 0.88 -0.75 4.32 4.58 3ktsB1 LYS 53 HB2 -0.11 -0.03 -0.03 -0.04 1.87 1.67 3ktsB1 LYS 53 HB3 -0.12 -0.03 -0.07 -0.04 1.79 1.52 3ktsB1 LYS 53 HG2 -0.11 0.01 -0.45 -0.04 1.46 0.87 3ktsB1 LYS 53 HG3 -0.11 -0.11 -0.07 -0.04 1.46 1.13 3ktsB1 LYS 53 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 3ktsB1 LYS 53 HD3 -0.10 0.07 0.20 -0.04 1.68 1.81 3ktsB1 LYS 53 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.82 3ktsB1 LYS 53 HE3 -0.08 0.03 -0.04 -0.04 2.99 2.85 3ktsB1 LYS 54 H -0.31 0.58 0.26 -0.55 8.42 8.40 3ktsB1 LYS 54 HA -0.20 0.11 0.79 -0.75 4.32 4.27 3ktsB1 LYS 54 HB2 -1.24 -0.02 0.06 -0.04 1.87 0.63 3ktsB1 LYS 54 HB3 -0.57 -0.03 -0.01 -0.04 1.79 1.13 3ktsB1 LYS 54 HG2 -0.20 0.03 -0.04 -0.04 1.46 1.21 3ktsB1 LYS 54 HG3 -0.28 0.04 -0.13 -0.04 1.46 1.05 3ktsB1 LYS 54 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 3ktsB1 LYS 54 HD3 -0.53 -0.05 -0.06 -0.04 1.68 0.99 3ktsB1 LYS 54 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3ktsB1 LYS 54 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.90 3ktsB1 VAL 55 H -0.08 0.10 0.21 -0.55 8.24 7.92 3ktsB1 VAL 55 HA -0.03 0.22 0.59 -0.75 4.13 4.15 3ktsB1 VAL 55 HB -0.02 -0.09 0.18 -0.04 2.12 2.15 3ktsB1 VAL 55 HG13 -0.01 -0.03 -0.29 -0.04 0.97 0.61 3ktsB1 VAL 55 HG23 -0.05 0.07 -0.16 -0.04 0.95 0.76 3ktsB1 LEU 56 H 0.03 0.72 0.30 -0.55 8.37 8.87 3ktsB1 LEU 56 HA 0.04 0.22 0.78 -0.75 4.35 4.64 3ktsB1 LEU 56 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.72 3ktsB1 LEU 56 HB3 -0.01 -0.06 -0.16 -0.04 1.64 1.37 3ktsB1 LEU 56 HG 0.21 0.06 -0.17 -0.04 1.64 1.70 3ktsB1 LEU 56 HD13 -0.26 -0.01 -0.20 -0.04 0.93 0.41 3ktsB1 LEU 56 HD23 0.22 0.02 -0.27 -0.04 0.89 0.82 3ktsB1 LEU 57 H 0.01 0.79 0.25 -0.55 8.37 8.87 3ktsB1 LEU 57 HA 0.03 0.11 0.67 -0.75 4.35 4.40 3ktsB1 LEU 57 HB2 0.01 -0.00 -0.07 -0.04 1.64 1.54 3ktsB1 LEU 57 HB3 0.01 0.11 0.13 -0.04 1.64 1.84 3ktsB1 LEU 57 HG 0.04 -0.05 -0.59 -0.04 1.64 1.00 3ktsB1 LEU 57 HD13 0.04 0.00 -0.13 -0.04 0.93 0.80 3ktsB1 LEU 57 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 3ktsB1 HIS 58 H 0.12 0.65 0.31 -0.55 8.41 8.93 3ktsB1 HIS 58 HA 0.01 0.08 0.71 -0.75 4.63 4.67 3ktsB1 HIS 58 HB2 -0.00 0.18 0.25 -0.04 3.26 3.65 3ktsB1 HIS 58 HB3 0.01 0.08 0.31 -0.04 3.20 3.55 3ktsB1 HIS 58 HD2 0.01 0.01 -0.12 -0.04 6.97 6.83 3ktsB1 HIS 58 HE1 0.04 -0.09 -0.12 -0.04 7.75 7.53 3ktsB1 ALA 59 H 0.02 0.57 0.41 -0.55 8.40 8.85 3ktsB1 ALA 59 HA 0.08 0.09 0.25 -0.75 4.34 4.01 3ktsB1 ALA 59 HB3 0.04 0.00 0.07 -0.04 1.41 1.48 3ktsB1 ASP 60 H 0.35 0.13 -0.21 -0.55 8.40 8.13 3ktsB1 ASP 60 HA 0.08 0.11 0.55 -0.75 4.63 4.62 3ktsB1 ASP 60 HB2 0.14 0.05 -0.01 -0.04 2.71 2.85 3ktsB1 ASP 60 HB3 0.09 0.01 0.09 -0.04 2.70 2.85 3ktsB1 LEU 61 H 0.09 0.40 -0.29 -0.55 8.37 8.03 3ktsB1 LEU 61 HA -0.02 0.15 0.71 -0.75 4.35 4.43 3ktsB1 LEU 61 HB2 -0.07 0.41 0.20 -0.04 1.64 2.14 3ktsB1 LEU 61 HB3 -0.08 -0.12 0.18 -0.04 1.64 1.58 3ktsB1 LEU 61 HG -0.36 -0.16 -0.20 -0.04 1.64 0.89 3ktsB1 LEU 61 HD13 -0.42 -0.00 -0.11 -0.04 0.93 0.36 3ktsB1 LEU 61 HD23 -0.09 0.02 -0.14 -0.04 0.89 0.64 3ktsB1 VAL 62 H 0.03 0.27 -0.30 -0.55 8.24 7.69 3ktsB1 VAL 62 HA -0.01 0.18 0.88 -0.75 4.13 4.43 3ktsB1 VAL 62 HB 0.06 0.08 0.10 -0.04 2.12 2.31 3ktsB1 VAL 62 HG13 0.07 -0.04 -0.24 -0.04 0.97 0.72 3ktsB1 VAL 62 HG23 0.06 0.02 -0.13 -0.04 0.95 0.86 3ktsB1 ASN 63 H -0.06 0.68 0.32 -0.55 8.53 8.93 3ktsB1 ASN 63 HA 0.00 0.05 0.42 -0.75 4.76 4.48 3ktsB1 ASN 63 HB2 0.01 -0.09 0.28 -0.04 2.88 3.03 3ktsB1 ASN 63 HB3 0.04 -0.01 0.06 -0.04 2.79 2.85 3ktsB1 ASN 63 HD21 -0.14 -0.01 -0.01 -0.04 7.03 6.83 3ktsB1 ASN 63 HD22 -0.32 -0.08 -0.04 -0.04 7.74 7.26 3ktsB1 GLY 64 H 0.01 0.21 0.19 -0.55 8.43 8.29 3ktsB1 GLY 64 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 3ktsB1 GLY 64 HA3 0.02 0.09 0.78 -0.51 4.01 4.38 3ktsB1 LEU 65 H 0.02 0.54 -0.15 -0.55 8.37 8.22 3ktsB1 LEU 65 HA -0.03 0.06 0.87 -0.75 4.35 4.50 3ktsB1 LEU 65 HB2 0.02 -0.11 -0.11 -0.04 1.64 1.40 3ktsB1 LEU 65 HB3 0.05 0.13 0.08 -0.04 1.64 1.85 3ktsB1 LEU 65 HG 0.03 0.07 0.01 -0.04 1.64 1.71 3ktsB1 LEU 65 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 3ktsB1 LEU 65 HD23 0.17 0.02 -0.04 -0.04 0.89 1.00 3ktsB1 LYS 66 H -0.00 0.06 0.16 -0.55 8.42 8.09 3ktsB1 LYS 66 HA 0.03 0.14 0.56 -0.75 4.32 4.29 3ktsB1 LYS 66 HB2 0.04 -0.07 0.13 -0.04 1.87 1.92 3ktsB1 LYS 66 HB3 0.04 -0.13 0.22 -0.04 1.79 1.88 3ktsB1 LYS 66 HG2 0.01 0.06 0.04 -0.04 1.46 1.54 3ktsB1 LYS 66 HG3 -0.00 0.06 0.09 -0.04 1.46 1.57 3ktsB1 LYS 66 HD2 0.01 -0.01 0.06 -0.04 1.69 1.70 3ktsB1 LYS 66 HD3 0.03 -0.06 0.07 -0.04 1.68 1.68 3ktsB1 LYS 66 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3ktsB1 LYS 66 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 3ktsB1 ASN 67 H 0.04 0.10 0.11 -0.55 8.53 8.24 3ktsB1 ASN 67 HA 0.05 0.29 0.60 -0.75 4.76 4.96 3ktsB1 ASN 67 HB2 0.04 -0.06 0.15 -0.04 2.88 2.97 3ktsB1 ASN 67 HB3 0.05 0.29 0.03 -0.04 2.79 3.12 3ktsB1 ASN 67 HD21 0.05 -0.00 0.03 -0.04 7.03 7.06 3ktsB1 ASN 67 HD22 0.06 -0.04 0.01 -0.04 7.74 7.73 3ktsB1 ASP 68 H 0.06 -0.00 -0.01 -0.55 8.40 7.90 3ktsB1 ASP 68 HA 0.06 0.13 0.53 -0.75 4.63 4.58 3ktsB1 ASP 68 HB2 0.13 -0.00 0.06 -0.04 2.71 2.85 3ktsB1 ASP 68 HB3 0.24 -0.19 0.02 -0.04 2.70 2.73 3ktsB1 ASP 69 H -0.03 0.19 0.14 -0.55 8.40 8.15 3ktsB1 ASP 69 HA -0.02 0.18 0.50 -0.75 4.63 4.53 3ktsB1 ASP 69 HB2 -0.30 -0.04 0.12 -0.04 2.71 2.44 3ktsB1 ASP 69 HB3 -0.14 0.11 0.02 -0.04 2.70 2.64 3ktsB1 TYR 70 H -0.04 0.05 -0.13 -0.55 8.29 7.62 3ktsB1 TYR 70 HA 0.04 0.16 0.36 -0.75 4.56 4.37 3ktsB1 TYR 70 HB2 0.01 -0.09 0.02 -0.04 3.06 2.96 3ktsB1 TYR 70 HB3 0.01 0.10 -0.02 -0.04 2.98 3.03 3ktsB1 TYR 70 HD2 0.02 -0.03 0.03 -0.04 7.15 7.13 3ktsB1 TYR 70 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 3ktsB1 ALA 71 H 0.14 0.01 -0.42 -0.55 8.40 7.59 3ktsB1 ALA 71 HA 0.13 0.10 0.47 -0.75 4.34 4.28 3ktsB1 ALA 71 HB3 0.08 0.02 -0.10 -0.04 1.41 1.36 3ktsB1 ILE 72 H 0.06 0.35 -0.34 -0.55 8.25 7.78 3ktsB1 ILE 72 HA 0.03 0.06 0.52 -0.75 4.18 4.03 3ktsB1 ILE 72 HB 0.02 0.05 0.12 -0.04 1.89 2.04 3ktsB1 ILE 72 HG12 0.03 0.28 -0.11 -0.04 1.49 1.66 3ktsB1 ILE 72 HG13 0.02 -0.08 0.01 -0.04 1.21 1.11 3ktsB1 ILE 72 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.79 3ktsB1 ILE 72 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 3ktsB1 ASP 73 H 0.03 0.55 -0.14 -0.55 8.40 8.30 3ktsB1 ASP 73 HA -0.30 0.09 0.43 -0.75 4.63 4.11 3ktsB1 ASP 73 HB2 0.11 0.14 0.15 -0.04 2.71 3.07 3ktsB1 ASP 73 HB3 0.08 -0.01 -0.00 -0.04 2.70 2.72 3ktsB1 PHE 74 H 0.20 0.34 -0.29 -0.55 8.34 8.04 3ktsB1 PHE 74 HA -0.01 0.01 0.39 -0.75 4.62 4.25 3ktsB1 PHE 74 HB2 0.02 0.02 0.11 -0.04 3.15 3.27 3ktsB1 PHE 74 HB3 0.01 0.16 0.15 -0.04 3.06 3.34 3ktsB1 PHE 74 HD2 0.01 0.04 -0.06 -0.04 7.28 7.22 3ktsB1 PHE 74 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 3ktsB1 PHE 74 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 3ktsB1 LEU 75 H 0.06 0.46 -0.21 -0.55 8.37 8.14 3ktsB1 LEU 75 HA -0.17 -0.01 0.51 -0.75 4.35 3.92 3ktsB1 LEU 75 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 3ktsB1 LEU 75 HB3 -0.03 -0.01 -0.00 -0.04 1.64 1.56 3ktsB1 LEU 75 HG 0.12 0.24 0.05 -0.04 1.64 2.01 3ktsB1 LEU 75 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.89 3ktsB1 LEU 75 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3ktsB1 CYS 76 H -0.17 0.43 -0.22 -0.55 8.50 7.99 3ktsB1 CYS 76 HA -0.11 0.11 0.52 -0.75 4.58 4.35 3ktsB1 CYS 76 HB2 -0.68 0.02 0.16 -0.04 2.97 2.42 3ktsB1 CYS 76 HB3 -0.26 0.06 0.01 -0.04 2.97 2.74 3ktsB1 THR 77 H -0.17 0.65 0.11 -0.55 8.28 8.32 3ktsB1 THR 77 HA -0.04 0.21 0.71 -0.75 4.39 4.51 3ktsB1 THR 77 HB 0.02 -0.03 0.04 -0.04 4.32 4.31 3ktsB1 THR 77 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 3ktsB1 GLU 78 H -0.23 0.27 -0.01 -0.55 8.60 8.08 3ktsB1 GLU 78 HA -0.12 0.25 0.94 -0.75 4.29 4.60 3ktsB1 GLU 78 HB2 -0.57 0.05 0.13 -0.04 2.09 1.66 3ktsB1 GLU 78 HB3 -0.29 -0.06 0.04 -0.04 1.99 1.64 3ktsB1 GLU 78 HG2 -0.03 0.11 -0.14 -0.04 2.34 2.24 3ktsB1 GLU 78 HG3 0.03 -0.06 -0.10 -0.04 2.34 2.17 3ktsB1 ILE 79 H -0.31 0.16 -0.04 -0.55 8.25 7.52 3ktsB1 ILE 79 HA -0.18 0.12 0.92 -0.75 4.18 4.29 3ktsB1 ILE 79 HB -0.32 0.01 0.13 -0.04 1.89 1.66 3ktsB1 ILE 79 HG12 -0.09 -0.10 -0.14 -0.04 1.49 1.11 3ktsB1 ILE 79 HG13 -0.10 -0.03 -0.06 -0.04 1.21 0.97 3ktsB1 ILE 79 HG23 -0.07 0.01 -0.18 -0.04 0.93 0.64 3ktsB1 ILE 79 HD13 -0.50 0.02 -0.21 -0.04 0.88 0.15 3ktsB1 CYS 80 H -0.13 0.44 0.07 -0.55 8.50 8.33 3ktsB1 CYS 80 HA -0.06 0.13 0.42 -0.75 4.58 4.31 3ktsB1 CYS 80 HB2 -0.05 0.00 0.05 -0.04 2.97 2.93 3ktsB1 CYS 80 HB3 -0.03 0.02 0.06 -0.04 2.97 2.97 3ktsB1 PRO 81 HA -0.02 0.15 0.83 -0.51 4.44 4.88 3ktsB1 PRO 81 HB2 0.00 0.19 0.16 -0.04 2.28 2.59 3ktsB1 PRO 81 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.94 3ktsB1 PRO 81 HG2 -0.01 0.02 -0.15 -0.04 2.03 1.85 3ktsB1 PRO 81 HG3 -0.01 -0.08 -0.02 -0.04 2.03 1.88 3ktsB1 PRO 81 HD2 -0.04 0.13 0.09 -0.04 3.68 3.82 3ktsB1 PRO 81 HD3 -0.05 0.02 -0.05 -0.04 3.65 3.53 3ktsB1 ASP 82 H -0.00 0.19 0.34 -0.55 8.40 8.38 3ktsB1 ASP 82 HA 0.02 0.16 0.46 -0.75 4.63 4.51 3ktsB1 ASP 82 HB2 0.05 -0.01 -0.03 -0.04 2.71 2.68 3ktsB1 ASP 82 HB3 0.06 0.01 0.11 -0.04 2.70 2.85 3ktsB1 GLY 83 H 0.04 0.26 -0.16 -0.55 8.43 8.03 3ktsB1 GLY 83 HA2 0.05 -0.00 0.44 -0.51 4.01 3.98 3ktsB1 GLY 83 HA3 0.09 0.03 0.37 -0.51 4.01 4.00 3ktsB1 ILE 84 H 0.01 0.60 0.25 -0.55 8.25 8.56 3ktsB1 ILE 84 HA -0.02 0.21 1.03 -0.75 4.18 4.65 3ktsB1 ILE 84 HB -0.02 -0.05 0.10 -0.04 1.89 1.88 3ktsB1 ILE 84 HG12 -0.00 0.05 -0.08 -0.04 1.49 1.42 3ktsB1 ILE 84 HG13 -0.02 -0.05 -0.15 -0.04 1.21 0.95 3ktsB1 ILE 84 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.74 3ktsB1 ILE 84 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.69 3ktsB1 ILE 85 H -0.12 0.59 0.21 -0.55 8.25 8.38 3ktsB1 ILE 85 HA -0.15 0.38 0.92 -0.75 4.18 4.58 3ktsB1 ILE 85 HB -0.52 -0.08 -0.06 -0.04 1.89 1.19 3ktsB1 ILE 85 HG12 -0.13 0.02 -0.21 -0.04 1.49 1.13 3ktsB1 ILE 85 HG13 -0.11 0.01 -0.52 -0.04 1.21 0.56 3ktsB1 ILE 85 HG23 -0.45 -0.02 -0.24 -0.04 0.93 0.18 3ktsB1 ILE 85 HD13 -0.09 0.01 -0.30 -0.04 0.88 0.46 3ktsB1 SER 86 H -0.11 0.76 0.28 -0.55 8.46 8.85 3ktsB1 SER 86 HA -0.04 0.05 0.64 -0.75 4.49 4.39 3ktsB1 SER 86 HB2 -0.01 0.07 -0.13 -0.04 3.95 3.84 3ktsB1 SER 86 HB3 -0.03 0.12 -0.09 -0.04 3.93 3.90 3ktsB1 THR 87 H 0.03 0.09 0.19 -0.55 8.28 8.04 3ktsB1 THR 87 HA -0.12 0.35 0.79 -0.75 4.39 4.66 3ktsB1 THR 87 HB 0.04 -0.06 0.08 -0.04 4.32 4.33 3ktsB1 THR 87 HG23 0.04 -0.02 -0.09 -0.04 1.22 1.12 3ktsB1 ARG 88 H -0.00 -0.01 0.01 -0.55 8.46 7.91 3ktsB1 ARG 88 HA -0.01 0.19 0.56 -0.75 4.34 4.33 3ktsB1 ARG 88 HB2 0.02 0.02 0.08 -0.04 1.90 1.98 3ktsB1 ARG 88 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 3ktsB1 ARG 88 HG2 0.01 -0.15 -0.01 -0.04 1.67 1.47 3ktsB1 ARG 88 HG3 0.01 0.08 0.07 -0.04 1.67 1.78 3ktsB1 ARG 88 HD2 0.02 0.05 0.00 -0.04 3.22 3.25 3ktsB1 ARG 88 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 3ktsB1 GLY 89 H -0.01 0.22 0.20 -0.55 8.43 8.29 3ktsB1 GLY 89 HA2 -0.02 0.17 0.30 -0.51 4.01 3.95 3ktsB1 GLY 89 HA3 -0.01 0.13 0.34 -0.51 4.01 3.96 3ktsB1 ASN 90 H -0.00 0.07 -0.11 -0.55 8.53 7.93 3ktsB1 ASN 90 HA -0.01 0.14 0.41 -0.75 4.76 4.55 3ktsB1 ASN 90 HB2 0.00 -0.02 0.01 -0.04 2.88 2.84 3ktsB1 ASN 90 HB3 -0.01 0.01 0.03 -0.04 2.79 2.79 3ktsB1 ASN 90 HD21 -0.00 0.06 0.01 -0.04 7.03 7.05 3ktsB1 ASN 90 HD22 -0.01 0.05 0.02 -0.04 7.74 7.77 3ktsB1 ALA 91 H 0.00 0.11 -0.34 -0.55 8.40 7.62 3ktsB1 ALA 91 HA 0.01 0.07 0.44 -0.75 4.34 4.11 3ktsB1 ALA 91 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3ktsB1 ILE 92 H -0.01 0.29 -0.25 -0.55 8.25 7.73 3ktsB1 ILE 92 HA -0.01 0.03 0.34 -0.75 4.18 3.79 3ktsB1 ILE 92 HB -0.02 0.11 0.08 -0.04 1.89 2.03 3ktsB1 ILE 92 HG12 -0.02 0.08 -0.16 -0.04 1.49 1.34 3ktsB1 ILE 92 HG13 -0.03 0.02 -0.21 -0.04 1.21 0.95 3ktsB1 ILE 92 HG23 -0.02 0.03 -0.22 -0.04 0.93 0.68 3ktsB1 ILE 92 HD13 -0.03 0.01 -0.29 -0.04 0.88 0.52 3ktsB1 MET 93 H -0.00 0.46 -0.03 -0.55 8.47 8.35 3ktsB1 MET 93 HA -0.00 0.18 0.43 -0.75 4.52 4.37 3ktsB1 MET 93 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.20 3ktsB1 MET 93 HB3 -0.01 -0.01 0.00 -0.04 2.03 1.98 3ktsB1 MET 93 HG2 -0.01 0.14 0.06 -0.04 2.63 2.79 3ktsB1 MET 93 HG3 -0.01 0.12 0.07 -0.04 2.56 2.70 3ktsB1 MET 93 HE3 -0.01 -0.05 -0.03 -0.04 2.10 1.97 3ktsB1 LYS 94 H 0.01 0.39 -0.22 -0.55 8.42 8.05 3ktsB1 LYS 94 HA 0.04 0.04 0.38 -0.75 4.32 4.02 3ktsB1 LYS 94 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 3ktsB1 LYS 94 HB3 0.04 0.04 0.03 -0.04 1.79 1.85 3ktsB1 LYS 94 HG2 0.03 -0.05 0.04 -0.04 1.46 1.44 3ktsB1 LYS 94 HG3 0.14 0.03 0.01 -0.04 1.46 1.60 3ktsB1 LYS 94 HD2 0.01 0.05 0.02 -0.04 1.69 1.73 3ktsB1 LYS 94 HD3 -0.03 -0.09 0.03 -0.04 1.68 1.56 3ktsB1 LYS 94 HE2 -0.03 -0.09 -0.04 -0.04 2.99 2.78 3ktsB1 LYS 94 HE3 0.07 0.05 -0.01 -0.04 2.99 3.06 3ktsB1 ALA 95 H 0.03 0.39 -0.34 -0.55 8.40 7.94 3ktsB1 ALA 95 HA 0.07 0.01 0.39 -0.75 4.34 4.06 3ktsB1 ALA 95 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 3ktsB1 LYS 96 H 0.02 0.42 -0.19 -0.55 8.42 8.12 3ktsB1 LYS 96 HA 0.02 0.08 0.45 -0.75 4.32 4.12 3ktsB1 LYS 96 HB2 0.00 0.12 0.17 -0.04 1.87 2.12 3ktsB1 LYS 96 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 3ktsB1 LYS 96 HG2 -0.00 -0.02 0.12 -0.04 1.46 1.51 3ktsB1 LYS 96 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 3ktsB1 LYS 96 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 3ktsB1 LYS 96 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 3ktsB1 LYS 96 HE2 -0.01 -0.11 0.06 -0.04 2.99 2.89 3ktsB1 LYS 96 HE3 -0.01 -0.07 0.08 -0.04 2.99 2.94 3ktsB1 GLN 97 H 0.02 0.29 -0.27 -0.55 8.47 7.97 3ktsB1 GLN 97 HA -0.06 0.05 0.50 -0.75 4.36 4.10 3ktsB1 GLN 97 HB2 -0.08 0.18 0.11 -0.04 2.15 2.32 3ktsB1 GLN 97 HB3 -0.18 -0.06 0.04 -0.04 2.02 1.78 3ktsB1 GLN 97 HG2 -0.04 -0.02 0.05 -0.04 2.40 2.35 3ktsB1 GLN 97 HG3 -0.01 0.24 0.10 -0.04 2.39 2.68 3ktsB1 GLN 97 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.80 3ktsB1 GLN 97 HE22 -0.03 0.05 -0.03 -0.04 7.69 7.64 3ktsB1 HIS 98 H 0.13 0.30 -0.31 -0.55 8.41 7.98 3ktsB1 HIS 98 HA -0.01 0.11 0.64 -0.75 4.63 4.62 3ktsB1 HIS 98 HB2 -0.00 0.07 0.06 -0.04 3.26 3.35 3ktsB1 HIS 98 HB3 -0.01 0.02 0.10 -0.04 3.20 3.28 3ktsB1 HIS 98 HD2 -0.00 0.40 0.02 -0.04 6.97 7.34 3ktsB1 HIS 98 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.64 3ktsB1 LYS 99 H 0.02 0.32 -0.76 -0.55 8.42 7.45 3ktsB1 LYS 99 HA 0.01 0.11 0.31 -0.75 4.32 4.00 3ktsB1 LYS 99 HB2 0.02 0.04 0.22 -0.04 1.87 2.11 3ktsB1 LYS 99 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 3ktsB1 LYS 99 HG2 0.00 -0.04 -0.46 -0.04 1.46 0.92 3ktsB1 LYS 99 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 3ktsB1 LYS 99 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.60 3ktsB1 LYS 99 HD3 -0.01 0.17 0.04 -0.04 1.68 1.83 3ktsB1 LYS 99 HE2 -0.03 0.10 0.02 -0.04 2.99 3.04 3ktsB1 LYS 99 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3ktsB1 MET 100 H 0.05 0.48 -0.11 -0.55 8.47 8.34 3ktsB1 MET 100 HA 0.03 0.21 0.76 -0.75 4.52 4.77 3ktsB1 MET 100 HB2 0.04 0.06 -0.05 -0.04 2.15 2.15 3ktsB1 MET 100 HB3 0.02 -0.10 -0.30 -0.04 2.03 1.60 3ktsB1 MET 100 HG2 0.03 0.14 -0.15 -0.04 2.63 2.60 3ktsB1 MET 100 HG3 -0.00 -0.13 -0.09 -0.04 2.56 2.29 3ktsB1 MET 100 HE3 -0.02 0.05 -0.00 -0.04 2.10 2.09 3ktsB1 LEU 101 H 0.04 0.30 0.08 -0.55 8.37 8.24 3ktsB1 LEU 101 HA 0.01 0.08 0.53 -0.75 4.35 4.22 3ktsB1 LEU 101 HB2 0.07 0.26 0.29 -0.04 1.64 2.22 3ktsB1 LEU 101 HB3 0.08 -0.18 0.27 -0.04 1.64 1.77 3ktsB1 LEU 101 HG -0.00 0.05 -0.01 -0.04 1.64 1.64 3ktsB1 LEU 101 HD13 0.18 0.00 -0.10 -0.04 0.93 0.97 3ktsB1 LEU 101 HD23 0.05 -0.02 -0.20 -0.04 0.89 0.68 3ktsB1 ALA 102 H 0.01 0.26 0.21 -0.55 8.40 8.33 3ktsB1 ALA 102 HA -0.00 0.12 0.74 -0.75 4.34 4.44 3ktsB1 ALA 102 HB3 -0.00 -0.02 0.10 -0.04 1.41 1.45 3ktsB1 ILE 103 H -0.02 0.73 0.27 -0.55 8.25 8.68 3ktsB1 ILE 103 HA -0.01 0.22 0.76 -0.75 4.18 4.39 3ktsB1 ILE 103 HB -0.06 -0.09 0.04 -0.04 1.89 1.73 3ktsB1 ILE 103 HG12 0.07 0.03 -0.29 -0.04 1.49 1.27 3ktsB1 ILE 103 HG13 0.03 0.10 -0.24 -0.04 1.21 1.05 3ktsB1 ILE 103 HG23 -0.04 -0.03 -0.41 -0.04 0.93 0.42 3ktsB1 ILE 103 HD13 0.00 -0.02 -0.25 -0.04 0.88 0.57 3ktsB1 GLN 104 H -0.04 0.76 0.31 -0.55 8.47 8.96 3ktsB1 GLN 104 HA -0.07 0.19 0.87 -0.75 4.36 4.59 3ktsB1 GLN 104 HB2 -0.05 0.00 0.02 -0.04 2.15 2.09 3ktsB1 GLN 104 HB3 -0.06 0.02 0.14 -0.04 2.02 2.09 3ktsB1 GLN 104 HG2 -0.09 0.06 -0.28 -0.04 2.40 2.05 3ktsB1 GLN 104 HG3 -0.07 -0.02 -0.09 -0.04 2.39 2.17 3ktsB1 GLN 104 HE21 -0.05 -0.08 -0.30 -0.04 6.97 6.50 3ktsB1 GLN 104 HE22 -0.06 0.06 -0.08 -0.04 7.69 7.56 3ktsB1 ARG 105 H -0.12 0.72 0.25 -0.55 8.46 8.77 3ktsB1 ARG 105 HA -0.12 0.22 0.75 -0.75 4.34 4.44 3ktsB1 ARG 105 HB2 -0.12 -0.06 -0.16 -0.04 1.90 1.52 3ktsB1 ARG 105 HB3 -0.21 -0.12 -0.15 -0.04 1.80 1.28 3ktsB1 ARG 105 HG2 -0.30 0.01 -0.22 -0.04 1.67 1.11 3ktsB1 ARG 105 HG3 -0.04 0.07 -0.09 -0.04 1.67 1.57 3ktsB1 ARG 105 HD2 0.26 -0.07 -0.19 -0.04 3.22 3.18 3ktsB1 ARG 105 HD3 0.24 -0.04 -0.18 -0.04 3.22 3.20 3ktsB1 LEU 106 H -0.15 0.78 0.31 -0.55 8.37 8.77 3ktsB1 LEU 106 HA -0.30 0.07 0.80 -0.75 4.35 4.17 3ktsB1 LEU 106 HB2 -0.11 0.07 -0.14 -0.04 1.64 1.42 3ktsB1 LEU 106 HB3 -0.07 0.02 0.02 -0.04 1.64 1.58 3ktsB1 LEU 106 HG -0.00 -0.04 -0.35 -0.04 1.64 1.21 3ktsB1 LEU 106 HD13 -0.06 0.00 0.11 -0.04 0.93 0.95 3ktsB1 LEU 106 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 3ktsB1 PHE 107 H -0.25 0.14 0.13 -0.55 8.34 7.81 3ktsB1 PHE 107 HA 0.03 0.25 0.90 -0.75 4.62 5.04 3ktsB1 PHE 107 HB2 0.03 -0.08 0.13 -0.04 3.15 3.20 3ktsB1 PHE 107 HB3 0.03 0.03 -0.01 -0.04 3.06 3.06 3ktsB1 PHE 107 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 3ktsB1 PHE 107 HE2 0.04 -0.00 -0.09 -0.04 7.38 7.28 3ktsB1 PHE 107 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 3ktsB1 MET 108 H 0.17 1.00 0.37 -0.55 8.47 9.46 3ktsB1 MET 108 HA 0.14 0.06 0.55 -0.75 4.52 4.51 3ktsB1 MET 108 HB2 0.09 0.06 0.21 -0.04 2.15 2.47 3ktsB1 MET 108 HB3 0.09 -0.06 0.10 -0.04 2.03 2.12 3ktsB1 MET 108 HG2 0.10 0.06 -0.04 -0.04 2.63 2.70 3ktsB1 MET 108 HG3 0.09 0.00 -0.09 -0.04 2.56 2.52 3ktsB1 MET 108 HE3 0.17 -0.00 -0.06 -0.04 2.10 2.17 3ktsB1 ILE 109 H 0.14 0.36 -0.21 -0.55 8.25 7.99 3ktsB1 ILE 109 HA 0.05 0.14 0.52 -0.75 4.18 4.14 3ktsB1 ILE 109 HB 0.10 -0.04 0.12 -0.04 1.89 2.03 3ktsB1 ILE 109 HG12 0.01 0.03 -0.04 -0.04 1.49 1.45 3ktsB1 ILE 109 HG13 0.10 -0.04 -0.20 -0.04 1.21 1.02 3ktsB1 ILE 109 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 3ktsB1 ILE 109 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 3ktsB1 ASP 110 H 0.09 0.10 0.14 -0.55 8.40 8.18 3ktsB1 ASP 110 HA 0.03 0.28 0.60 -0.75 4.63 4.78 3ktsB1 ASP 110 HB2 0.03 -0.11 0.22 -0.04 2.71 2.80 3ktsB1 ASP 110 HB3 0.03 0.23 -0.08 -0.04 2.70 2.84 3ktsB1 SER 111 H 0.03 0.23 0.18 -0.55 8.46 8.35 3ktsB1 SER 111 HA 0.08 0.16 0.49 -0.75 4.49 4.47 3ktsB1 SER 111 HB2 0.04 0.07 0.08 -0.04 3.95 4.10 3ktsB1 SER 111 HB3 0.00 0.08 0.12 -0.04 3.93 4.09 3ktsB1 SER 112 H 0.05 0.10 -0.04 -0.55 8.46 8.02 3ktsB1 SER 112 HA 0.05 0.15 0.55 -0.75 4.49 4.50 3ktsB1 SER 112 HB2 0.04 0.06 0.11 -0.04 3.95 4.11 3ktsB1 SER 112 HB3 0.04 -0.04 0.08 -0.04 3.93 3.98 3ktsB1 ALA 113 H 0.08 0.04 -0.22 -0.55 8.40 7.75 3ktsB1 ALA 113 HA 0.06 0.11 0.57 -0.75 4.34 4.33 3ktsB1 ALA 113 HB3 0.10 0.00 0.15 -0.04 1.41 1.62 3ktsB1 TYR 114 H 0.18 0.23 -0.24 -0.55 8.29 7.91 3ktsB1 TYR 114 HA 0.02 0.12 0.59 -0.75 4.56 4.53 3ktsB1 TYR 114 HB2 0.02 0.05 0.09 -0.04 3.06 3.18 3ktsB1 TYR 114 HB3 0.02 0.04 0.18 -0.04 2.98 3.17 3ktsB1 TYR 114 HD2 0.01 -0.01 -0.09 -0.04 7.15 7.03 3ktsB1 TYR 114 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 3ktsB1 ASN 115 H 0.13 0.44 -0.08 -0.55 8.53 8.48 3ktsB1 ASN 115 HA 0.00 0.10 0.43 -0.75 4.76 4.54 3ktsB1 ASN 115 HB2 0.06 0.00 0.23 -0.04 2.88 3.13 3ktsB1 ASN 115 HB3 0.04 0.00 0.02 -0.04 2.79 2.81 3ktsB1 ASN 115 HD21 0.07 -0.03 0.00 -0.04 7.03 7.03 3ktsB1 ASN 115 HD22 0.06 -0.05 -0.00 -0.04 7.74 7.71 3ktsB1 LYS 116 H 0.02 0.54 0.04 -0.55 8.42 8.46 3ktsB1 LYS 116 HA -0.01 0.05 0.49 -0.75 4.32 4.10 3ktsB1 LYS 116 HB2 0.01 0.07 0.18 -0.04 1.87 2.09 3ktsB1 LYS 116 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 3ktsB1 LYS 116 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 3ktsB1 LYS 116 HG3 0.02 0.05 0.12 -0.04 1.46 1.60 3ktsB1 LYS 116 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 3ktsB1 LYS 116 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3ktsB1 LYS 116 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 3ktsB1 LYS 116 HE3 0.02 -0.01 0.02 -0.04 2.99 2.97 3ktsB1 GLY 117 H -0.04 0.19 -0.63 -0.55 8.43 7.39 3ktsB1 GLY 117 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 3ktsB1 GLY 117 HA3 -0.11 0.17 0.34 -0.51 4.01 3.90 3ktsB1 VAL 118 H -0.26 0.65 0.06 -0.55 8.24 8.14 3ktsB1 VAL 118 HA -0.15 0.03 0.35 -0.75 4.13 3.61 3ktsB1 VAL 118 HB -0.14 0.02 0.04 -0.04 2.12 2.00 3ktsB1 VAL 118 HG13 -0.53 0.04 0.05 -0.04 0.97 0.49 3ktsB1 VAL 118 HG23 -0.15 0.03 0.07 -0.04 0.95 0.86 3ktsB1 ALA 119 H -0.07 0.43 -0.29 -0.55 8.40 7.92 3ktsB1 ALA 119 HA -0.03 0.05 0.46 -0.75 4.34 4.06 3ktsB1 ALA 119 HB3 -0.02 0.01 0.10 -0.04 1.41 1.45 3ktsB1 LEU 120 H -0.05 0.53 -0.11 -0.55 8.37 8.19 3ktsB1 LEU 120 HA -0.03 -0.01 0.58 -0.75 4.35 4.14 3ktsB1 LEU 120 HB2 -0.03 0.07 0.20 -0.04 1.64 1.85 3ktsB1 LEU 120 HB3 -0.05 0.13 0.20 -0.04 1.64 1.88 3ktsB1 LEU 120 HG -0.03 0.02 -0.04 -0.04 1.64 1.54 3ktsB1 LEU 120 HD13 -0.02 -0.05 0.11 -0.04 0.93 0.93 3ktsB1 LEU 120 HD23 -0.02 -0.06 0.10 -0.04 0.89 0.86 3ktsB1 ILE 121 H -0.06 0.66 0.01 -0.55 8.25 8.31 3ktsB1 ILE 121 HA -0.04 -0.02 0.40 -0.75 4.18 3.76 3ktsB1 ILE 121 HB -0.07 0.08 0.09 -0.04 1.89 1.95 3ktsB1 ILE 121 HG12 -0.06 -0.02 -0.05 -0.04 1.49 1.32 3ktsB1 ILE 121 HG13 -0.07 0.08 0.01 -0.04 1.21 1.18 3ktsB1 ILE 121 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.76 3ktsB1 ILE 121 HD13 -0.09 -0.03 -0.18 -0.04 0.88 0.53 3ktsB1 GLN 122 H -0.04 0.53 -0.22 -0.55 8.47 8.19 3ktsB1 GLN 122 HA -0.02 0.05 0.45 -0.75 4.36 4.09 3ktsB1 GLN 122 HB2 -0.03 0.11 0.16 -0.04 2.15 2.34 3ktsB1 GLN 122 HB3 -0.02 0.11 0.17 -0.04 2.02 2.23 3ktsB1 GLN 122 HG2 -0.01 -0.08 -0.01 -0.04 2.40 2.26 3ktsB1 GLN 122 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.28 3ktsB1 GLN 122 HE21 -0.01 0.02 0.03 -0.04 6.97 6.98 3ktsB1 GLN 122 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.66 3ktsB1 LYS 123 H -0.02 0.37 -0.15 -0.55 8.42 8.05 3ktsB1 LYS 123 HA -0.01 0.02 0.36 -0.75 4.32 3.92 3ktsB1 LYS 123 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 3ktsB1 LYS 123 HB3 -0.02 0.03 0.24 -0.04 1.79 2.00 3ktsB1 LYS 123 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.22 3ktsB1 LYS 123 HG3 -0.01 -0.00 0.04 -0.04 1.46 1.45 3ktsB1 LYS 123 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 3ktsB1 LYS 123 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 3ktsB1 LYS 123 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 3ktsB1 LYS 123 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 3ktsB1 VAL 124 H -0.02 0.45 -0.09 -0.55 8.24 8.03 3ktsB1 VAL 124 HA -0.01 0.14 0.63 -0.75 4.13 4.14 3ktsB1 VAL 124 HB -0.02 -0.06 0.03 -0.04 2.12 2.03 3ktsB1 VAL 124 HG13 -0.02 -0.04 -0.03 -0.04 0.97 0.84 3ktsB1 VAL 124 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.82 3ktsB1 GLN 125 H -0.02 0.35 -0.16 -0.55 8.47 8.09 3ktsB1 GLN 125 HA -0.02 0.14 0.39 -0.75 4.36 4.12 3ktsB1 GLN 125 HB2 -0.01 0.01 -0.10 -0.04 2.15 2.01 3ktsB1 GLN 125 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 3ktsB1 GLN 125 HG2 -0.01 0.20 -0.10 -0.04 2.40 2.45 3ktsB1 GLN 125 HG3 -0.01 -0.10 -0.02 -0.04 2.39 2.21 3ktsB1 GLN 125 HE21 -0.01 -0.12 0.06 -0.04 6.97 6.86 3ktsB1 GLN 125 HE22 -0.01 0.39 0.22 -0.04 7.69 8.25 3ktsB1 PRO 126 HA -0.02 0.08 0.48 -0.51 4.44 4.47 3ktsB1 PRO 126 HB2 -0.02 0.17 0.21 -0.04 2.28 2.59 3ktsB1 PRO 126 HB3 -0.03 -0.13 0.02 -0.04 2.02 1.84 3ktsB1 PRO 126 HG2 -0.03 0.06 -0.11 -0.04 2.03 1.91 3ktsB1 PRO 126 HG3 -0.04 -0.09 0.03 -0.04 2.03 1.90 3ktsB1 PRO 126 HD2 -0.03 0.15 0.16 -0.04 3.68 3.93 3ktsB1 PRO 126 HD3 -0.03 0.01 0.10 -0.04 3.65 3.69 3ktsB1 ASP 127 H -0.01 0.24 0.34 -0.55 8.40 8.42 3ktsB1 ASP 127 HA -0.02 0.13 0.51 -0.75 4.63 4.49 3ktsB1 ASP 127 HB2 -0.00 -0.08 0.02 -0.04 2.71 2.61 3ktsB1 ASP 127 HB3 -0.03 0.01 0.07 -0.04 2.70 2.71 3ktsB1 CYS 128 H -0.01 0.32 0.04 -0.55 8.50 8.30 3ktsB1 CYS 128 HA -0.01 0.30 0.59 -0.75 4.58 4.71 3ktsB1 CYS 128 HB2 0.05 0.05 -0.41 -0.04 2.97 2.62 3ktsB1 CYS 128 HB3 0.05 -0.16 -0.21 -0.04 2.97 2.61 3ktsB1 ILE 129 H -0.01 0.63 0.24 -0.55 8.25 8.55 3ktsB1 ILE 129 HA -0.04 0.13 0.91 -0.75 4.18 4.43 3ktsB1 ILE 129 HB -0.04 -0.07 -0.09 -0.04 1.89 1.65 3ktsB1 ILE 129 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.21 3ktsB1 ILE 129 HG13 -0.02 -0.00 0.00 -0.04 1.21 1.14 3ktsB1 ILE 129 HG23 -0.05 0.03 -0.04 -0.04 0.93 0.84 3ktsB1 ILE 129 HD13 -0.03 0.00 -0.10 -0.04 0.88 0.70 3ktsB1 GLU 130 H -0.05 0.52 0.01 -0.55 8.60 8.53 3ktsB1 GLU 130 HA -0.02 0.24 0.95 -0.75 4.29 4.71 3ktsB1 GLU 130 HB2 -0.05 -0.01 -0.15 -0.04 2.09 1.83 3ktsB1 GLU 130 HB3 -0.04 -0.12 -0.00 -0.04 1.99 1.78 3ktsB1 GLU 130 HG2 0.01 0.08 -0.34 -0.04 2.34 2.05 3ktsB1 GLU 130 HG3 -0.02 0.00 -0.22 -0.04 2.34 2.06 3ktsB1 LEU 131 H 0.00 0.75 0.31 -0.55 8.37 8.89 3ktsB1 LEU 131 HA 0.01 0.18 0.91 -0.75 4.35 4.70 3ktsB1 LEU 131 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3ktsB1 LEU 131 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 3ktsB1 LEU 131 HG 0.05 -0.02 0.01 -0.04 1.64 1.64 3ktsB1 LEU 131 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 3ktsB1 LEU 131 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 3ktsB1 LEU 132 H 0.09 0.54 0.38 -0.55 8.37 8.83 3ktsB1 LEU 132 HA 0.08 0.23 0.66 -0.75 4.35 4.56 3ktsB1 LEU 132 HB2 0.31 -0.04 0.01 -0.04 1.64 1.88 3ktsB1 LEU 132 HB3 0.17 -0.08 0.01 -0.04 1.64 1.69 3ktsB1 LEU 132 HG 0.09 0.14 -0.16 -0.04 1.64 1.67 3ktsB1 LEU 132 HD13 0.14 0.00 -0.37 -0.04 0.93 0.66 3ktsB1 LEU 132 HD23 0.15 -0.04 -0.24 -0.04 0.89 0.72 3ktsB1 PRO 133 HA 0.06 0.22 0.53 -0.51 4.44 4.74 3ktsB1 PRO 133 HB2 0.03 -0.12 -0.02 -0.04 2.28 2.13 3ktsB1 PRO 133 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3ktsB1 PRO 133 HG2 0.04 0.00 -0.03 -0.04 2.03 2.01 3ktsB1 PRO 133 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 3ktsB1 PRO 133 HD2 0.07 0.18 0.51 -0.04 3.68 4.40 3ktsB1 PRO 133 HD3 0.06 0.05 0.09 -0.04 3.65 3.81 3ktsB1 GLY 134 H 0.04 0.67 0.12 -0.55 8.43 8.72 3ktsB1 GLY 134 HA2 0.03 0.14 0.47 -0.51 4.01 4.14 3ktsB1 GLY 134 HA3 0.03 -0.02 0.07 -0.51 4.01 3.58 3ktsB1 ILE 135 H 0.02 0.10 -0.20 -0.55 8.25 7.62 3ktsB1 ILE 135 HA 0.02 0.16 0.23 -0.75 4.18 3.83 3ktsB1 ILE 135 HB 0.01 0.00 0.14 -0.04 1.89 2.00 3ktsB1 ILE 135 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.40 3ktsB1 ILE 135 HG13 0.01 0.05 -0.14 -0.04 1.21 1.09 3ktsB1 ILE 135 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3ktsB1 ILE 135 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 3ktsB1 ILE 136 H 0.02 0.27 -0.73 -0.55 8.25 7.27 3ktsB1 ILE 136 HA 0.01 0.22 0.80 -0.75 4.18 4.45 3ktsB1 ILE 136 HB 0.02 0.00 0.12 -0.04 1.89 2.00 3ktsB1 ILE 136 HG12 0.01 0.05 -0.13 -0.04 1.49 1.38 3ktsB1 ILE 136 HG13 0.02 -0.11 -0.29 -0.04 1.21 0.79 3ktsB1 ILE 136 HG23 0.01 -0.04 0.01 -0.04 0.93 0.86 3ktsB1 ILE 136 HD13 0.03 0.02 -0.02 -0.04 0.88 0.86 3ktsB1 PRO 137 HA 0.02 0.16 0.39 -0.51 4.44 4.49 3ktsB1 PRO 137 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 3ktsB1 PRO 137 HB3 0.01 0.15 -0.16 -0.04 2.02 1.98 3ktsB1 PRO 137 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 3ktsB1 PRO 137 HG3 0.01 0.05 -0.09 -0.04 2.03 1.97 3ktsB1 PRO 137 HD2 0.01 0.05 0.09 -0.04 3.68 3.78 3ktsB1 PRO 137 HD3 0.01 0.30 -0.35 -0.04 3.65 3.57 3ktsB1 GLU 138 H 0.01 0.11 -0.18 -0.55 8.60 7.99 3ktsB1 GLU 138 HA 0.01 0.14 0.40 -0.75 4.29 4.09 3ktsB1 GLU 138 HB2 0.00 0.01 0.07 -0.04 2.09 2.13 3ktsB1 GLU 138 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.94 3ktsB1 GLU 138 HG2 -0.00 0.00 -0.07 -0.04 2.34 2.23 3ktsB1 GLU 138 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 3ktsB1 GLN 139 H 0.01 0.15 -0.30 -0.55 8.47 7.80 3ktsB1 GLN 139 HA 0.01 0.06 0.36 -0.75 4.36 4.04 3ktsB1 GLN 139 HB2 0.03 0.13 0.04 -0.04 2.15 2.31 3ktsB1 GLN 139 HB3 0.05 0.02 -0.03 -0.04 2.02 2.03 3ktsB1 GLN 139 HG2 -0.01 -0.08 -0.03 -0.04 2.40 2.24 3ktsB1 GLN 139 HG3 0.00 0.03 -0.02 -0.04 2.39 2.36 3ktsB1 GLN 139 HE21 -0.14 0.00 -0.05 -0.04 6.97 6.74 3ktsB1 GLN 139 HE22 -0.06 -0.01 -0.05 -0.04 7.69 7.53 3ktsB1 VAL 140 H 0.03 0.26 -0.31 -0.55 8.24 7.68 3ktsB1 VAL 140 HA 0.05 0.03 0.54 -0.75 4.13 4.00 3ktsB1 VAL 140 HB 0.02 0.16 0.13 -0.04 2.12 2.39 3ktsB1 VAL 140 HG13 0.02 0.07 -0.27 -0.04 0.97 0.74 3ktsB1 VAL 140 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.91 3ktsB1 GLN 141 H 0.03 0.25 -0.18 -0.55 8.47 8.03 3ktsB1 GLN 141 HA 0.04 0.24 0.40 -0.75 4.36 4.28 3ktsB1 GLN 141 HB2 0.02 0.02 0.19 -0.04 2.15 2.34 3ktsB1 GLN 141 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 3ktsB1 GLN 141 HG2 0.02 -0.05 -0.03 -0.04 2.40 2.31 3ktsB1 GLN 141 HG3 0.03 0.09 0.11 -0.04 2.39 2.58 3ktsB1 GLN 141 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 3ktsB1 GLN 141 HE22 0.02 0.11 0.05 -0.04 7.69 7.84 3ktsB1 LYS 142 H 0.04 0.24 -0.21 -0.55 8.42 7.94 3ktsB1 LYS 142 HA 0.05 0.08 0.52 -0.75 4.32 4.21 3ktsB1 LYS 142 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 3ktsB1 LYS 142 HB3 0.15 0.01 -0.09 -0.04 1.79 1.81 3ktsB1 LYS 142 HG2 0.04 0.03 0.04 -0.04 1.46 1.53 3ktsB1 LYS 142 HG3 0.00 -0.02 0.01 -0.04 1.46 1.42 3ktsB1 LYS 142 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 3ktsB1 LYS 142 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 3ktsB1 LYS 142 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 3ktsB1 LYS 142 HE3 -0.16 -0.06 -0.02 -0.04 2.99 2.71 3ktsB1 MET 143 H 0.08 0.29 -0.31 -0.55 8.47 7.99 3ktsB1 MET 143 HA 0.07 0.00 0.27 -0.75 4.52 4.12 3ktsB1 MET 143 HB2 0.07 0.10 0.19 -0.04 2.15 2.47 3ktsB1 MET 143 HB3 0.03 0.02 -0.04 -0.04 2.03 1.99 3ktsB1 MET 143 HG2 0.14 -0.05 -0.05 -0.04 2.63 2.63 3ktsB1 MET 143 HG3 0.11 -0.02 -0.01 -0.04 2.56 2.60 3ktsB1 MET 143 HE3 -0.05 -0.00 0.00 -0.04 2.10 2.00 3ktsB1 THR 144 H 0.05 0.63 -0.03 -0.55 8.28 8.37 3ktsB1 THR 144 HA 0.02 0.06 0.48 -0.75 4.39 4.20 3ktsB1 THR 144 HB 0.07 -0.05 0.05 -0.04 4.32 4.35 3ktsB1 THR 144 HG23 0.01 0.03 0.04 -0.04 1.22 1.26 3ktsB1 GLN 145 H 0.07 0.37 -0.48 -0.55 8.47 7.88 3ktsB1 GLN 145 HA 0.10 0.11 0.83 -0.75 4.36 4.65 3ktsB1 GLN 145 HB2 0.05 0.15 0.17 -0.04 2.15 2.47 3ktsB1 GLN 145 HB3 0.03 -0.06 0.18 -0.04 2.02 2.12 3ktsB1 GLN 145 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.32 3ktsB1 GLN 145 HG3 0.10 0.04 -0.29 -0.04 2.39 2.21 3ktsB1 GLN 145 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.92 3ktsB1 GLN 145 HE22 0.08 0.02 -0.08 -0.04 7.69 7.67 3ktsB1 LYS 146 H 0.07 -0.16 -0.18 -0.55 8.42 7.59 3ktsB1 LYS 146 HA 0.03 0.09 0.51 -0.75 4.32 4.21 3ktsB1 LYS 146 HB2 0.05 0.07 0.02 -0.04 1.87 1.97 3ktsB1 LYS 146 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.66 3ktsB1 LYS 146 HG2 0.06 0.26 0.08 -0.04 1.46 1.82 3ktsB1 LYS 146 HG3 0.10 -0.11 -0.06 -0.04 1.46 1.35 3ktsB1 LYS 146 HD2 0.04 -0.07 0.03 -0.04 1.69 1.65 3ktsB1 LYS 146 HD3 0.04 0.01 0.13 -0.04 1.68 1.82 3ktsB1 LYS 146 HE2 0.06 0.06 0.06 -0.04 2.99 3.13 3ktsB1 LYS 146 HE3 0.10 -0.08 0.01 -0.04 2.99 2.98 3ktsB1 LEU 147 H 0.05 -0.08 0.18 -0.55 8.37 7.97 3ktsB1 LEU 147 HA 0.03 0.20 0.79 -0.75 4.35 4.61 3ktsB1 LEU 147 HB2 0.00 0.02 0.04 -0.04 1.64 1.65 3ktsB1 LEU 147 HB3 0.00 0.05 0.01 -0.04 1.64 1.66 3ktsB1 LEU 147 HG -0.00 0.10 -0.01 -0.04 1.64 1.69 3ktsB1 LEU 147 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 3ktsB1 LEU 147 HD23 -0.02 0.00 -0.09 -0.04 0.89 0.74 3ktsB1 HIS 148 H 0.11 -0.10 0.14 -0.55 8.41 8.02 3ktsB1 HIS 148 HA -0.00 0.22 0.40 -0.75 4.63 4.49 3ktsB1 HIS 148 HB2 -0.00 -0.10 -0.07 -0.04 3.26 3.05 3ktsB1 HIS 148 HB3 -0.01 0.05 0.19 -0.04 3.20 3.39 3ktsB1 HIS 148 HD2 -0.01 -0.02 0.07 -0.04 6.97 6.97 3ktsB1 HIS 148 HE1 0.00 -0.04 -0.00 -0.04 7.75 7.67 3ktsB1 ILE 149 H -0.01 -0.03 -0.28 -0.55 8.25 7.38 3ktsB1 ILE 149 HA -0.05 0.21 0.72 -0.75 4.18 4.31 3ktsB1 ILE 149 HB -0.03 -0.15 -0.02 -0.04 1.89 1.66 3ktsB1 ILE 149 HG12 -0.02 0.11 -0.03 -0.04 1.49 1.52 3ktsB1 ILE 149 HG13 -0.00 0.04 -0.21 -0.04 1.21 0.99 3ktsB1 ILE 149 HG23 -0.03 0.04 -0.28 -0.04 0.93 0.63 3ktsB1 ILE 149 HD13 -0.02 -0.02 -0.07 -0.04 0.88 0.73 3ktsB1 PRO 150 HA -0.11 0.05 0.38 -0.51 4.44 4.24 3ktsB1 PRO 150 HB2 -0.03 -0.05 0.06 -0.04 2.28 2.23 3ktsB1 PRO 150 HB3 -0.06 0.01 0.12 -0.04 2.02 2.06 3ktsB1 PRO 150 HG2 -0.08 0.06 0.16 -0.04 2.03 2.12 3ktsB1 PRO 150 HG3 -0.10 0.03 0.12 -0.04 2.03 2.04 3ktsB1 PRO 150 HD2 -0.05 0.27 0.23 -0.04 3.68 4.09 3ktsB1 PRO 150 HD3 -0.08 0.22 0.27 -0.04 3.65 4.01 3ktsB1 VAL 151 H -0.04 0.21 0.31 -0.55 8.24 8.17 3ktsB1 VAL 151 HA -0.01 0.24 1.21 -0.75 4.13 4.81 3ktsB1 VAL 151 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 3ktsB1 VAL 151 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3ktsB1 VAL 151 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.88 3ktsB1 ILE 152 H -0.01 0.91 0.49 -0.55 8.25 9.10 3ktsB1 ILE 152 HA -0.01 0.30 0.90 -0.75 4.18 4.62 3ktsB1 ILE 152 HB -0.04 -0.12 0.00 -0.04 1.89 1.70 3ktsB1 ILE 152 HG12 0.01 0.01 -0.24 -0.04 1.49 1.23 3ktsB1 ILE 152 HG13 -0.12 -0.05 -0.20 -0.04 1.21 0.80 3ktsB1 ILE 152 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.54 3ktsB1 ILE 152 HD13 0.06 0.05 -0.19 -0.04 0.88 0.76 3ktsB1 ALA 153 H -0.01 0.49 0.35 -0.55 8.40 8.69 3ktsB1 ALA 153 HA 0.02 0.32 1.06 -0.75 4.34 4.98 3ktsB1 ALA 153 HB3 0.02 -0.00 0.09 -0.04 1.41 1.47 3ktsB1 GLY 154 H 0.04 0.77 0.30 -0.55 8.43 8.99 3ktsB1 GLY 154 HA2 0.04 0.39 1.02 -0.51 4.01 4.95 3ktsB1 GLY 154 HA3 0.05 -0.03 0.23 -0.51 4.01 3.75 3ktsB1 GLY 155 H 0.05 0.23 0.15 -0.55 8.43 8.32 3ktsB1 GLY 155 HA2 0.05 -0.03 0.45 -0.51 4.01 3.97 3ktsB1 GLY 155 HA3 0.06 0.18 0.62 -0.51 4.01 4.36 3ktsB1 LEU 156 H 0.02 0.15 0.16 -0.55 8.37 8.16 3ktsB1 LEU 156 HA -0.00 0.07 0.30 -0.75 4.35 3.97 3ktsB1 LEU 156 HB2 0.01 0.09 -0.00 -0.04 1.64 1.70 3ktsB1 LEU 156 HB3 0.00 0.04 0.14 -0.04 1.64 1.78 3ktsB1 LEU 156 HG 0.01 -0.08 -0.23 -0.04 1.64 1.30 3ktsB1 LEU 156 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 3ktsB1 LEU 156 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 3ktsB1 ILE 157 H 0.01 0.01 -0.47 -0.55 8.25 7.26 3ktsB1 ILE 157 HA 0.01 0.03 0.42 -0.75 4.18 3.88 3ktsB1 ILE 157 HB 0.02 -0.05 -0.00 -0.04 1.89 1.82 3ktsB1 ILE 157 HG12 0.02 0.13 -0.20 -0.04 1.49 1.39 3ktsB1 ILE 157 HG13 0.02 -0.03 -0.24 -0.04 1.21 0.92 3ktsB1 ILE 157 HG23 0.03 -0.00 -0.23 -0.04 0.93 0.68 3ktsB1 ILE 157 HD13 0.03 0.02 -0.23 -0.04 0.88 0.65 3ktsB1 GLU 158 H -0.00 -0.01 0.23 -0.55 8.60 8.28 3ktsB1 GLU 158 HA -0.03 0.19 0.96 -0.75 4.29 4.65 3ktsB1 GLU 158 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.12 3ktsB1 GLU 158 HB3 -0.06 0.00 0.01 -0.04 1.99 1.91 3ktsB1 GLU 158 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.18 3ktsB1 GLU 158 HG3 -0.03 0.08 -0.42 -0.04 2.34 1.92 3ktsB1 THR 159 H 0.01 -0.04 0.17 -0.55 8.28 7.88 3ktsB1 THR 159 HA 0.03 0.34 0.95 -0.75 4.39 4.96 3ktsB1 THR 159 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 3ktsB1 THR 159 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.10 3ktsB1 SER 160 H 0.06 0.24 0.14 -0.55 8.46 8.36 3ktsB1 SER 160 HA 0.21 0.14 0.50 -0.75 4.49 4.59 3ktsB1 SER 160 HB2 0.04 -0.02 0.13 -0.04 3.95 4.06 3ktsB1 SER 160 HB3 0.06 0.09 -0.05 -0.04 3.93 3.99 3ktsB1 GLU 161 H 0.05 0.08 -0.06 -0.55 8.60 8.12 3ktsB1 GLU 161 HA 0.05 0.15 0.40 -0.75 4.29 4.15 3ktsB1 GLU 161 HB2 0.03 -0.07 0.06 -0.04 2.09 2.06 3ktsB1 GLU 161 HB3 0.03 0.09 -0.01 -0.04 1.99 2.05 3ktsB1 GLU 161 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 3ktsB1 GLU 161 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 3ktsB1 GLN 162 H 0.04 0.01 -0.29 -0.55 8.47 7.68 3ktsB1 GLN 162 HA 0.02 0.10 0.28 -0.75 4.36 4.01 3ktsB1 GLN 162 HB2 0.03 -0.04 0.09 -0.04 2.15 2.18 3ktsB1 GLN 162 HB3 0.02 0.08 -0.05 -0.04 2.02 2.03 3ktsB1 GLN 162 HG2 0.01 0.12 0.02 -0.04 2.40 2.51 3ktsB1 GLN 162 HG3 0.01 -0.07 0.04 -0.04 2.39 2.34 3ktsB1 GLN 162 HE21 -0.00 0.08 0.06 -0.04 6.97 7.07 3ktsB1 GLN 162 HE22 0.00 0.08 0.03 -0.04 7.69 7.77 3ktsB1 VAL 163 H 0.06 0.24 -0.32 -0.55 8.24 7.67 3ktsB1 VAL 163 HA 0.00 0.07 0.42 -0.75 4.13 3.87 3ktsB1 VAL 163 HB 0.06 0.13 0.12 -0.04 2.12 2.39 3ktsB1 VAL 163 HG13 -0.17 0.02 -0.16 -0.04 0.97 0.61 3ktsB1 VAL 163 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 3ktsB1 ASN 164 H 0.06 0.47 -0.09 -0.55 8.53 8.42 3ktsB1 ASN 164 HA -0.00 0.08 0.38 -0.75 4.76 4.47 3ktsB1 ASN 164 HB2 0.06 0.01 0.19 -0.04 2.88 3.10 3ktsB1 ASN 164 HB3 0.05 -0.00 0.02 -0.04 2.79 2.81 3ktsB1 ASN 164 HD21 0.21 -0.03 -0.07 -0.04 7.03 7.10 3ktsB1 ASN 164 HD22 0.10 -0.08 -0.10 -0.04 7.74 7.62 3ktsB1 GLN 165 H 0.03 0.77 -0.02 -0.55 8.47 8.70 3ktsB1 GLN 165 HA 0.02 0.04 0.33 -0.75 4.36 3.99 3ktsB1 GLN 165 HB2 0.02 0.01 0.06 -0.04 2.15 2.20 3ktsB1 GLN 165 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.90 3ktsB1 GLN 165 HG2 0.02 0.01 -0.00 -0.04 2.40 2.38 3ktsB1 GLN 165 HG3 0.02 0.04 0.01 -0.04 2.39 2.41 3ktsB1 GLN 165 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 3ktsB1 GLN 165 HE22 0.01 0.04 -0.03 -0.04 7.69 7.66 3ktsB1 VAL 166 H 0.01 0.40 -0.29 -0.55 8.24 7.82 3ktsB1 VAL 166 HA 0.01 0.05 0.60 -0.75 4.13 4.04 3ktsB1 VAL 166 HB 0.01 0.01 0.08 -0.04 2.12 2.18 3ktsB1 VAL 166 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 3ktsB1 VAL 166 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 3ktsB1 ILE 167 H -0.00 0.40 -0.15 -0.55 8.25 7.95 3ktsB1 ILE 167 HA -0.00 0.17 0.66 -0.75 4.18 4.26 3ktsB1 ILE 167 HB -0.02 0.01 0.17 -0.04 1.89 2.01 3ktsB1 ILE 167 HG12 -0.02 0.21 -0.13 -0.04 1.49 1.51 3ktsB1 ILE 167 HG13 -0.02 -0.07 -0.04 -0.04 1.21 1.03 3ktsB1 ILE 167 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 3ktsB1 ILE 167 HD13 -0.08 -0.03 -0.11 -0.04 0.88 0.61 3ktsB1 ALA 168 H 0.01 0.56 -0.07 -0.55 8.40 8.35 3ktsB1 ALA 168 HA 0.01 0.05 0.44 -0.75 4.34 4.09 3ktsB1 ALA 168 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3ktsB1 SER 169 H 0.01 0.15 -0.62 -0.55 8.46 7.46 3ktsB1 SER 169 HA 0.02 0.07 0.60 -0.75 4.49 4.43 3ktsB1 SER 169 HB2 0.02 0.10 0.10 -0.04 3.95 4.12 3ktsB1 SER 169 HB3 0.02 -0.08 0.17 -0.04 3.93 4.00 3ktsB1 GLY 170 H 0.01 0.47 -0.48 -0.55 8.43 7.88 3ktsB1 GLY 170 HA2 0.01 0.03 0.20 -0.51 4.01 3.75 3ktsB1 GLY 170 HA3 0.02 0.10 0.73 -0.51 4.01 4.35 3ktsB1 ALA 171 H 0.00 0.30 0.18 -0.55 8.40 8.34 3ktsB1 ALA 171 HA -0.00 0.11 0.86 -0.75 4.34 4.55 3ktsB1 ALA 171 HB3 0.00 -0.02 -0.07 -0.04 1.41 1.28 3ktsB1 ILE 172 H 0.00 0.37 0.35 -0.55 8.25 8.42 3ktsB1 ILE 172 HA 0.00 0.10 0.68 -0.75 4.18 4.21 3ktsB1 ILE 172 HB 0.02 0.07 0.13 -0.04 1.89 2.08 3ktsB1 ILE 172 HG12 0.02 -0.06 0.10 -0.04 1.49 1.51 3ktsB1 ILE 172 HG13 0.08 -0.02 0.04 -0.04 1.21 1.27 3ktsB1 ILE 172 HG23 -0.03 -0.00 0.05 -0.04 0.93 0.91 3ktsB1 ILE 172 HD13 0.10 0.01 -0.08 -0.04 0.88 0.87 3ktsB1 ALA 173 H 0.01 0.19 0.16 -0.55 8.40 8.21 3ktsB1 ALA 173 HA -0.01 0.22 0.55 -0.75 4.34 4.35 3ktsB1 ALA 173 HB3 -0.03 0.03 -0.09 -0.04 1.41 1.28 3ktsB1 VAL 174 H -0.03 0.62 0.27 -0.55 8.24 8.55 3ktsB1 VAL 174 HA -0.01 0.16 1.10 -0.75 4.13 4.63 3ktsB1 VAL 174 HB -0.00 0.02 0.16 -0.04 2.12 2.26 3ktsB1 VAL 174 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 3ktsB1 VAL 174 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.77 3ktsB1 THR 175 H -0.00 0.32 0.11 -0.55 8.28 8.16 3ktsB1 THR 175 HA 0.02 0.39 0.96 -0.75 4.39 5.00 3ktsB1 THR 175 HB 0.03 -0.08 -0.10 -0.04 4.32 4.14 3ktsB1 THR 175 HG23 -0.06 0.03 -0.16 -0.04 1.22 0.99 3ktsB1 THR 176 H 0.16 0.65 0.24 -0.55 8.28 8.78 3ktsB1 THR 176 HA 0.09 -0.09 0.51 -0.75 4.39 4.14 3ktsB1 THR 176 HB 0.05 0.11 -0.05 -0.04 4.32 4.39 3ktsB1 THR 176 HG23 0.14 0.06 -0.20 -0.04 1.22 1.18 3ktsB1 SER 177 H 0.07 0.08 0.14 -0.55 8.46 8.21 3ktsB1 SER 177 HA 0.43 0.32 0.96 -0.75 4.49 5.45 3ktsB1 SER 177 HB2 0.33 0.04 0.21 -0.04 3.95 4.49 3ktsB1 SER 177 HB3 0.19 -0.01 0.01 -0.04 3.93 4.08 3ktsB1 ASN 178 H -0.17 0.02 -0.13 -0.55 8.53 7.70 3ktsB1 ASN 178 HA -0.30 0.04 0.58 -0.75 4.76 4.33 3ktsB1 ASN 178 HB2 -0.11 0.04 0.11 -0.04 2.88 2.88 3ktsB1 ASN 178 HB3 -0.16 0.03 0.06 -0.04 2.79 2.68 3ktsB1 ASN 178 HD21 -0.09 0.03 0.05 -0.04 7.03 6.98 3ktsB1 ASN 178 HD22 -0.10 -0.00 0.05 -0.04 7.74 7.65 3ktsB1 LYS 179 H -0.43 0.16 0.22 -0.55 8.42 7.82 3ktsB1 LYS 179 HA -1.24 0.15 0.21 -0.75 4.32 2.68 3ktsB1 LYS 179 HB2 -0.27 -0.02 0.19 -0.04 1.87 1.73 3ktsB1 LYS 179 HB3 -0.12 0.03 -0.03 -0.04 1.79 1.64 3ktsB1 LYS 179 HG2 0.10 0.04 0.02 -0.04 1.46 1.58 3ktsB1 LYS 179 HG3 -0.25 0.05 0.03 -0.04 1.46 1.24 3ktsB1 LYS 179 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.67 3ktsB1 LYS 179 HD3 0.12 0.02 0.02 -0.04 1.68 1.80 3ktsB1 LYS 179 HE2 0.04 0.02 0.06 -0.04 2.99 3.06 3ktsB1 LYS 179 HE3 -0.13 -0.01 0.10 -0.04 2.99 2.90 3ktsB1 HIS 180 H -0.09 0.03 -0.16 -0.55 8.41 7.65 3ktsB1 HIS 180 HA -0.05 0.11 0.34 -0.75 4.63 4.28 3ktsB1 HIS 180 HB2 -0.08 -0.01 0.09 -0.04 3.26 3.23 3ktsB1 HIS 180 HB3 -0.09 -0.00 0.04 -0.04 3.20 3.10 3ktsB1 HIS 180 HD2 -0.02 0.00 0.02 -0.04 6.97 6.93 3ktsB1 HIS 180 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 3ktsB1 LEU 181 H -0.05 0.17 -0.37 -0.55 8.37 7.57 3ktsB1 LEU 181 HA 0.00 0.20 0.85 -0.75 4.35 4.64 3ktsB1 LEU 181 HB2 0.13 -0.02 0.10 -0.04 1.64 1.82 3ktsB1 LEU 181 HB3 0.13 0.00 -0.09 -0.04 1.64 1.64 3ktsB1 LEU 181 HG 0.06 -0.05 -0.16 -0.04 1.64 1.46 3ktsB1 LEU 181 HD13 -0.01 0.07 -0.19 -0.04 0.93 0.76 3ktsB1 LEU 181 HD23 0.09 -0.04 -0.45 -0.04 0.89 0.44 3ktsB1 TRP 182 H 0.10 0.42 -0.43 -0.55 7.97 7.51 3ktsB1 TRP 182 HA 0.03 0.16 0.79 -0.75 4.62 4.85 3ktsB1 TRP 182 HB2 0.02 0.14 0.09 -0.04 3.23 3.44 3ktsB1 TRP 182 HB3 0.02 0.05 -0.04 -0.04 3.23 3.22 3ktsB1 TRP 182 HD1 0.03 0.03 -0.06 -0.04 7.22 7.18 3ktsB1 TRP 182 HE1 0.02 0.15 0.02 -0.04 10.20 10.36 3ktsB1 TRP 182 HE3 0.03 0.05 -0.06 -0.04 7.59 7.57 3ktsB1 TRP 182 HZ2 0.04 0.08 0.15 -0.04 7.44 7.66 3ktsB1 TRP 182 HZ3 0.04 -0.06 -0.02 -0.04 7.13 7.05 3ktsB1 TRP 182 HH2 0.06 -0.10 0.04 -0.04 7.19 7.14 3ktsB1 GLU 183 H 0.13 0.20 -0.03 -0.55 8.60 8.35 3ktsB1 GLU 183 HA 0.08 0.21 0.73 -0.75 4.29 4.56 3ktsB1 GLU 183 HB2 0.02 0.01 0.09 -0.04 2.09 2.18 3ktsB1 GLU 183 HB3 0.02 0.02 0.18 -0.04 1.99 2.17 3ktsB1 GLU 183 HG2 0.06 0.05 0.03 -0.04 2.34 2.44 3ktsB1 GLU 183 HG3 0.11 -0.03 -0.09 -0.04 2.34 2.29 3ktsB1 GLY 184 H 0.10 -0.03 -0.70 -0.55 8.43 7.25 3ktsB1 GLY 184 HA2 -0.05 0.11 0.42 -0.51 4.01 3.98 3ktsB1 GLY 184 HA3 0.04 -0.07 0.25 -0.51 4.01 3.73 3ktsB1 HIS 185 H 0.22 0.14 -0.14 -0.55 8.41 8.08 3ktsB1 HIS 185 HA 0.03 0.19 0.47 -0.75 4.63 4.56 3ktsB1 HIS 185 HB2 0.05 0.00 0.04 -0.04 3.26 3.32 3ktsB1 HIS 185 HB3 0.04 0.05 0.04 -0.04 3.20 3.29 3ktsB1 HIS 185 HD2 0.03 0.05 -0.02 -0.04 6.97 6.99 3ktsB1 HIS 185 HE1 0.03 -0.06 0.05 -0.04 7.75 7.73