============================================================================= 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 -49.790 -4.618 69.459 -99.200 -91.000 HIS 15 0.900 -51.516 -20.844 59.865 -99.200 -91.000 TYR 30 0.840 -45.555 -7.201 71.324 -99.200 -91.000 HIS 37 0.900 -50.398 -29.650 68.261 -99.200 -91.000 TYR 47 0.840 -36.870 -22.465 70.662 -99.200 -91.000 HIS 58 0.900 -56.007 -16.481 67.427 -99.200 -91.000 TYR 70 0.840 -63.467 -23.565 86.063 -99.200 -91.000 PHE 74 1.000 -52.795 -24.348 81.183 -99.200 -91.000 HIS 98 0.900 -55.497 -14.431 85.745 -99.200 -91.000 PHE 107 1.000 -63.826 -14.817 63.215 -99.200 -91.000 TYR 114 0.840 -70.341 -3.294 62.341 -99.200 -91.000 HIS 148 0.900 -59.775 7.011 71.164 -99.200 -91.000 HIS 180 0.900 -43.768 -10.529 48.960 -99.200 -91.000 TRP 182 1.040 -44.781 -12.778 57.896 -99.200 -91.000 TRP6 182 1.020 -44.581 -15.080 58.400 -99.200 -91.000 HIS 185 0.900 -44.189 -1.028 54.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ktsG1 LEU 1 HA -0.04 -0.11 0.16 -0.75 4.35 3.61 3ktsG1 LEU 1 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.55 3ktsG1 LEU 1 HB3 -0.05 -0.04 -0.11 -0.04 1.64 1.40 3ktsG1 LEU 1 HG -0.03 -0.01 0.02 -0.04 1.64 1.57 3ktsG1 LEU 1 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 3ktsG1 LEU 1 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 3ktsG1 GLU 2 H -0.06 -0.01 -0.02 -0.55 8.60 7.96 3ktsG1 GLU 2 HA -0.08 0.26 0.83 -0.75 4.29 4.55 3ktsG1 GLU 2 HB2 -0.05 -0.07 0.14 -0.04 2.09 2.07 3ktsG1 GLU 2 HB3 -0.06 0.04 0.11 -0.04 1.99 2.04 3ktsG1 GLU 2 HG2 -0.08 0.10 -0.02 -0.04 2.34 2.30 3ktsG1 GLU 2 HG3 -0.04 -0.04 -0.08 -0.04 2.34 2.14 3ktsG1 LEU 3 H -0.11 0.16 0.06 -0.55 8.37 7.94 3ktsG1 LEU 3 HA -0.26 0.22 0.79 -0.75 4.35 4.35 3ktsG1 LEU 3 HB2 -0.09 -0.04 -0.12 -0.04 1.64 1.35 3ktsG1 LEU 3 HB3 -0.40 -0.09 -0.14 -0.04 1.64 0.97 3ktsG1 LEU 3 HG -0.07 0.08 -0.20 -0.04 1.64 1.42 3ktsG1 LEU 3 HD13 0.18 -0.02 -0.07 -0.04 0.93 0.98 3ktsG1 LEU 3 HD23 -0.19 0.08 0.14 -0.04 0.89 0.88 3ktsG1 PRO 4 HA -0.18 0.05 0.36 -0.51 4.44 4.16 3ktsG1 PRO 4 HB2 -0.91 -0.02 0.02 -0.04 2.28 1.34 3ktsG1 PRO 4 HB3 -0.07 0.05 0.05 -0.04 2.02 2.01 3ktsG1 PRO 4 HG2 -0.29 0.07 0.06 -0.04 2.03 1.84 3ktsG1 PRO 4 HG3 -0.14 0.06 0.06 -0.04 2.03 1.96 3ktsG1 PRO 4 HD2 -0.54 0.12 0.17 -0.04 3.68 3.39 3ktsG1 PRO 4 HD3 -0.24 0.18 0.10 -0.04 3.65 3.64 3ktsG1 PHE 5 H -1.56 0.07 -0.33 -0.55 8.34 5.97 3ktsG1 PHE 5 HA -0.09 0.11 0.50 -0.75 4.62 4.39 3ktsG1 PHE 5 HB2 -0.10 0.05 0.04 -0.04 3.15 3.10 3ktsG1 PHE 5 HB3 -0.18 0.00 -0.00 -0.04 3.06 2.84 3ktsG1 PHE 5 HD2 -0.56 0.03 -0.09 -0.04 7.28 6.61 3ktsG1 PHE 5 HE2 -0.25 0.03 -0.13 -0.04 7.38 6.99 3ktsG1 PHE 5 HZ -0.13 -0.01 -0.15 -0.04 7.32 6.99 3ktsG1 SER 6 H 0.02 0.56 0.30 -0.55 8.46 8.79 3ktsG1 SER 6 HA 0.05 0.10 0.80 -0.75 4.49 4.68 3ktsG1 SER 6 HB2 0.01 0.03 0.10 -0.04 3.95 4.04 3ktsG1 SER 6 HB3 0.01 -0.07 0.05 -0.04 3.93 3.89 3ktsG1 ASN 7 H 0.05 0.16 0.08 -0.55 8.53 8.26 3ktsG1 ASN 7 HA 0.05 -0.01 0.29 -0.75 4.76 4.34 3ktsG1 ASN 7 HB2 0.03 0.07 -0.14 -0.04 2.88 2.80 3ktsG1 ASN 7 HB3 0.03 0.02 0.28 -0.04 2.79 3.08 3ktsG1 ASN 7 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 3ktsG1 ASN 7 HD22 0.04 -0.02 0.05 -0.04 7.74 7.77 3ktsG1 GLN 8 H 0.08 0.21 -0.53 -0.55 8.47 7.68 3ktsG1 GLN 8 HA 0.06 0.08 0.47 -0.75 4.36 4.23 3ktsG1 GLN 8 HB2 0.11 0.13 -0.17 -0.04 2.15 2.18 3ktsG1 GLN 8 HB3 0.11 -0.03 0.03 -0.04 2.02 2.09 3ktsG1 GLN 8 HG2 0.05 0.15 0.01 -0.04 2.40 2.58 3ktsG1 GLN 8 HG3 0.07 0.02 0.15 -0.04 2.39 2.59 3ktsG1 GLN 8 HE21 0.11 0.14 0.26 -0.04 6.97 7.44 3ktsG1 GLN 8 HE22 0.02 0.28 0.23 -0.04 7.69 8.18 3ktsG1 SER 9 H 0.08 0.15 -0.04 -0.55 8.46 8.10 3ktsG1 SER 9 HA 0.04 0.23 0.45 -0.75 4.49 4.45 3ktsG1 SER 9 HB2 0.15 -0.08 0.04 -0.04 3.95 4.01 3ktsG1 SER 9 HB3 0.04 -0.01 -0.01 -0.04 3.93 3.91 3ktsG1 ILE 10 H 0.07 0.10 -0.12 -0.55 8.25 7.74 3ktsG1 ILE 10 HA 0.04 0.25 0.91 -0.75 4.18 4.63 3ktsG1 ILE 10 HB 0.11 -0.07 0.06 -0.04 1.89 1.95 3ktsG1 ILE 10 HG12 0.16 0.10 -0.06 -0.04 1.49 1.64 3ktsG1 ILE 10 HG13 0.08 0.08 -0.13 -0.04 1.21 1.20 3ktsG1 ILE 10 HG23 0.19 0.04 -0.15 -0.04 0.93 0.97 3ktsG1 ILE 10 HD13 0.10 -0.09 -0.16 -0.04 0.88 0.69 3ktsG1 ILE 11 H -0.01 0.85 0.31 -0.55 8.25 8.86 3ktsG1 ILE 11 HA -0.05 0.33 0.87 -0.75 4.18 4.58 3ktsG1 ILE 11 HB -0.11 -0.12 0.02 -0.04 1.89 1.64 3ktsG1 ILE 11 HG12 -0.08 0.07 -0.11 -0.04 1.49 1.34 3ktsG1 ILE 11 HG13 -0.14 -0.01 -0.35 -0.04 1.21 0.66 3ktsG1 ILE 11 HG23 -0.04 0.05 -0.35 -0.04 0.93 0.55 3ktsG1 ILE 11 HD13 -0.69 -0.02 -0.17 -0.04 0.88 -0.04 3ktsG1 PRO 12 HA -0.00 0.12 0.59 -0.51 4.44 4.64 3ktsG1 PRO 12 HB2 -1.11 -0.02 -0.09 -0.04 2.28 1.02 3ktsG1 PRO 12 HB3 -1.92 0.00 0.04 -0.04 2.02 0.11 3ktsG1 PRO 12 HG2 -0.35 0.01 0.09 -0.04 2.03 1.74 3ktsG1 PRO 12 HG3 -0.51 0.06 0.03 -0.04 2.03 1.57 3ktsG1 PRO 12 HD2 -0.13 0.46 0.32 -0.04 3.68 4.29 3ktsG1 PRO 12 HD3 -0.20 0.15 -0.01 -0.04 3.65 3.55 3ktsG1 ALA 13 H 0.31 0.65 0.39 -0.55 8.40 9.20 3ktsG1 ALA 13 HA 0.02 0.23 0.93 -0.75 4.34 4.77 3ktsG1 ALA 13 HB3 0.10 -0.05 -0.16 -0.04 1.41 1.26 3ktsG1 ALA 14 H 0.01 0.79 0.30 -0.55 8.40 8.94 3ktsG1 ALA 14 HA 0.21 0.08 0.78 -0.75 4.34 4.66 3ktsG1 ALA 14 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 3ktsG1 HIS 15 H 0.27 0.03 0.21 -0.55 8.41 8.37 3ktsG1 HIS 15 HA 0.06 0.11 1.00 -0.75 4.63 5.04 3ktsG1 HIS 15 HB2 0.08 -0.05 0.19 -0.04 3.26 3.45 3ktsG1 HIS 15 HB3 0.05 0.02 0.03 -0.04 3.20 3.26 3ktsG1 HIS 15 HD2 0.12 0.11 -0.07 -0.04 6.97 7.09 3ktsG1 HIS 15 HE1 -0.00 -0.00 -0.04 -0.04 7.75 7.67 3ktsG1 ASN 16 H 0.19 -0.04 0.20 -0.55 8.53 8.32 3ktsG1 ASN 16 HA 0.11 0.30 0.67 -0.75 4.76 5.09 3ktsG1 ASN 16 HB2 0.10 -0.15 0.11 -0.04 2.88 2.90 3ktsG1 ASN 16 HB3 0.07 -0.06 0.22 -0.04 2.79 2.98 3ktsG1 ASN 16 HD21 0.04 0.09 0.02 -0.04 7.03 7.15 3ktsG1 ASN 16 HD22 0.09 -0.02 0.04 -0.04 7.74 7.81 3ktsG1 GLN 17 H 0.06 0.19 0.19 -0.55 8.47 8.36 3ktsG1 GLN 17 HA 0.05 0.20 0.64 -0.75 4.36 4.49 3ktsG1 GLN 17 HB2 0.01 -0.01 0.17 -0.04 2.15 2.28 3ktsG1 GLN 17 HB3 0.01 0.04 0.01 -0.04 2.02 2.03 3ktsG1 GLN 17 HG2 0.01 0.03 0.06 -0.04 2.40 2.45 3ktsG1 GLN 17 HG3 -0.03 0.02 0.02 -0.04 2.39 2.36 3ktsG1 GLN 17 HE21 -0.05 0.07 -0.03 -0.04 6.97 6.93 3ktsG1 GLN 17 HE22 0.03 -0.03 0.10 -0.04 7.69 7.74 3ktsG1 LYS 18 H 0.05 0.05 0.02 -0.55 8.42 7.99 3ktsG1 LYS 18 HA 0.06 0.22 0.56 -0.75 4.32 4.40 3ktsG1 LYS 18 HB2 0.05 0.09 0.09 -0.04 1.87 2.06 3ktsG1 LYS 18 HB3 0.04 0.04 0.08 -0.04 1.79 1.90 3ktsG1 LYS 18 HG2 0.05 -0.07 0.05 -0.04 1.46 1.45 3ktsG1 LYS 18 HG3 0.07 -0.01 -0.22 -0.04 1.46 1.26 3ktsG1 LYS 18 HD2 0.03 0.04 -0.00 -0.04 1.69 1.72 3ktsG1 LYS 18 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 3ktsG1 LYS 18 HE2 0.05 0.03 -0.03 -0.04 2.99 2.99 3ktsG1 LYS 18 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 3ktsG1 ASP 19 H 0.10 -0.01 -0.49 -0.55 8.40 7.44 3ktsG1 ASP 19 HA 0.17 0.15 0.52 -0.75 4.63 4.71 3ktsG1 ASP 19 HB2 0.15 -0.06 0.17 -0.04 2.71 2.94 3ktsG1 ASP 19 HB3 0.19 0.12 0.01 -0.04 2.70 2.98 3ktsG1 MET 20 H 0.08 0.25 -0.32 -0.55 8.47 7.93 3ktsG1 MET 20 HA -0.00 0.11 0.38 -0.75 4.52 4.25 3ktsG1 MET 20 HB2 0.02 0.08 -0.02 -0.04 2.15 2.19 3ktsG1 MET 20 HB3 0.05 -0.02 -0.01 -0.04 2.03 2.01 3ktsG1 MET 20 HG2 0.09 0.13 -0.02 -0.04 2.63 2.80 3ktsG1 MET 20 HG3 0.12 0.05 -0.42 -0.04 2.56 2.26 3ktsG1 MET 20 HE3 0.07 -0.03 -0.04 -0.04 2.10 2.05 3ktsG1 GLU 21 H 0.08 0.07 -0.54 -0.55 8.60 7.66 3ktsG1 GLU 21 HA 0.08 0.15 0.51 -0.75 4.29 4.28 3ktsG1 GLU 21 HB2 0.07 -0.03 0.11 -0.04 2.09 2.20 3ktsG1 GLU 21 HB3 0.07 0.03 -0.09 -0.04 1.99 1.95 3ktsG1 GLU 21 HG2 0.07 -0.05 0.01 -0.04 2.34 2.32 3ktsG1 GLU 21 HG3 0.08 0.04 0.02 -0.04 2.34 2.45 3ktsG1 LYS 22 H 0.09 0.23 -0.29 -0.55 8.42 7.89 3ktsG1 LYS 22 HA 0.08 0.08 0.46 -0.75 4.32 4.19 3ktsG1 LYS 22 HB2 0.21 0.15 0.17 -0.04 1.87 2.36 3ktsG1 LYS 22 HB3 0.25 0.00 -0.03 -0.04 1.79 1.97 3ktsG1 LYS 22 HG2 0.11 0.01 0.03 -0.04 1.46 1.56 3ktsG1 LYS 22 HG3 0.17 -0.07 0.04 -0.04 1.46 1.55 3ktsG1 LYS 22 HD2 0.14 -0.01 0.01 -0.04 1.69 1.79 3ktsG1 LYS 22 HD3 0.10 0.05 0.05 -0.04 1.68 1.83 3ktsG1 LYS 22 HE2 0.07 -0.00 -0.02 -0.04 2.99 3.00 3ktsG1 LYS 22 HE3 0.07 -0.05 -0.00 -0.04 2.99 2.97 3ktsG1 ILE 23 H -0.02 0.20 -0.27 -0.55 8.25 7.61 3ktsG1 ILE 23 HA -0.10 0.12 0.61 -0.75 4.18 4.05 3ktsG1 ILE 23 HB -0.30 0.10 0.06 -0.04 1.89 1.71 3ktsG1 ILE 23 HG12 -0.15 0.05 0.02 -0.04 1.49 1.37 3ktsG1 ILE 23 HG13 -0.13 0.16 -0.16 -0.04 1.21 1.05 3ktsG1 ILE 23 HG23 -0.78 -0.02 -0.11 -0.04 0.93 -0.03 3ktsG1 ILE 23 HD13 -0.29 -0.03 -0.19 -0.04 0.88 0.34 3ktsG1 LEU 24 H -0.02 0.14 -0.57 -0.55 8.37 7.37 3ktsG1 LEU 24 HA -0.08 0.21 0.69 -0.75 4.35 4.43 3ktsG1 LEU 24 HB2 -0.02 0.16 0.18 -0.04 1.64 1.91 3ktsG1 LEU 24 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.52 3ktsG1 LEU 24 HG -0.14 0.09 0.08 -0.04 1.64 1.63 3ktsG1 LEU 24 HD13 -0.11 0.01 -0.01 -0.04 0.93 0.77 3ktsG1 LEU 24 HD23 -0.22 -0.03 -0.05 -0.04 0.89 0.56 3ktsG1 GLU 25 H -0.01 0.13 -0.28 -0.55 8.60 7.90 3ktsG1 GLU 25 HA -0.02 0.18 0.71 -0.75 4.29 4.41 3ktsG1 GLU 25 HB2 0.02 0.09 0.09 -0.04 2.09 2.25 3ktsG1 GLU 25 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 3ktsG1 GLU 25 HG2 0.00 0.02 0.02 -0.04 2.34 2.34 3ktsG1 GLU 25 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 3ktsG1 LEU 26 H -0.04 0.11 -0.55 -0.55 8.37 7.34 3ktsG1 LEU 26 HA -0.01 0.11 0.77 -0.75 4.35 4.48 3ktsG1 LEU 26 HB2 -0.07 0.00 0.08 -0.04 1.64 1.61 3ktsG1 LEU 26 HB3 -0.06 -0.10 0.00 -0.04 1.64 1.45 3ktsG1 LEU 26 HG 0.03 -0.03 0.04 -0.04 1.64 1.63 3ktsG1 LEU 26 HD13 0.06 0.06 -0.12 -0.04 0.93 0.88 3ktsG1 LEU 26 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.72 3ktsG1 ASP 27 H -0.01 0.06 0.15 -0.55 8.40 8.06 3ktsG1 ASP 27 HA -0.02 0.16 0.33 -0.75 4.63 4.34 3ktsG1 ASP 27 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.77 3ktsG1 ASP 27 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.67 3ktsG1 LEU 28 H -0.04 -0.07 -0.27 -0.55 8.37 7.45 3ktsG1 LEU 28 HA 0.00 0.02 0.52 -0.75 4.35 4.14 3ktsG1 LEU 28 HB2 -0.09 0.03 0.01 -0.04 1.64 1.54 3ktsG1 LEU 28 HB3 -0.03 0.05 0.12 -0.04 1.64 1.74 3ktsG1 LEU 28 HG -0.02 -0.13 0.08 -0.04 1.64 1.52 3ktsG1 LEU 28 HD13 -0.11 0.04 0.05 -0.04 0.93 0.87 3ktsG1 LEU 28 HD23 0.02 0.04 0.06 -0.04 0.89 0.96 3ktsG1 THR 29 H 0.05 0.02 0.23 -0.55 8.28 8.02 3ktsG1 THR 29 HA -0.06 0.34 0.82 -0.75 4.39 4.73 3ktsG1 THR 29 HB -0.02 0.10 0.08 -0.04 4.32 4.44 3ktsG1 THR 29 HG23 0.13 -0.02 0.09 -0.04 1.22 1.39 3ktsG1 TYR 30 H 0.18 0.03 0.13 -0.55 8.29 8.07 3ktsG1 TYR 30 HA 0.01 0.28 1.02 -0.75 4.56 5.12 3ktsG1 TYR 30 HB2 0.11 -0.05 0.10 -0.04 3.06 3.18 3ktsG1 TYR 30 HB3 0.07 -0.02 -0.09 -0.04 2.98 2.90 3ktsG1 TYR 30 HD2 0.13 -0.00 -0.13 -0.04 7.15 7.10 3ktsG1 TYR 30 HE2 0.03 0.07 -0.13 -0.04 6.85 6.78 3ktsG1 MET 31 H 0.02 0.69 0.31 -0.55 8.47 8.94 3ktsG1 MET 31 HA -0.05 0.23 0.87 -0.75 4.52 4.81 3ktsG1 MET 31 HB2 -0.11 -0.02 -0.01 -0.04 2.15 1.98 3ktsG1 MET 31 HB3 -0.11 0.09 -0.22 -0.04 2.03 1.75 3ktsG1 MET 31 HG2 -0.06 0.08 -0.25 -0.04 2.63 2.36 3ktsG1 MET 31 HG3 -0.02 -0.15 -0.33 -0.04 2.56 2.02 3ktsG1 MET 31 HE3 -0.07 0.03 -0.18 -0.04 2.10 1.84 3ktsG1 VAL 32 H -0.03 0.81 0.30 -0.55 8.24 8.77 3ktsG1 VAL 32 HA 0.05 0.28 1.04 -0.75 4.13 4.75 3ktsG1 VAL 32 HB 0.03 -0.02 -0.01 -0.04 2.12 2.07 3ktsG1 VAL 32 HG13 0.12 -0.02 -0.26 -0.04 0.97 0.77 3ktsG1 VAL 32 HG23 0.03 0.01 -0.20 -0.04 0.95 0.75 3ktsG1 MET 33 H 0.08 0.60 0.15 -0.55 8.47 8.75 3ktsG1 MET 33 HA 0.01 0.12 0.95 -0.75 4.52 4.85 3ktsG1 MET 33 HB2 0.03 0.04 -0.25 -0.04 2.15 1.94 3ktsG1 MET 33 HB3 0.05 -0.07 -0.03 -0.04 2.03 1.93 3ktsG1 MET 33 HG2 0.04 -0.01 -0.28 -0.04 2.63 2.34 3ktsG1 MET 33 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 3ktsG1 MET 33 HE3 0.03 0.03 -0.20 -0.04 2.10 1.92 3ktsG1 LEU 34 H -0.05 0.36 0.12 -0.55 8.37 8.25 3ktsG1 LEU 34 HA -0.14 0.06 0.19 -0.75 4.35 3.71 3ktsG1 LEU 34 HB2 -0.31 0.18 0.27 -0.04 1.64 1.74 3ktsG1 LEU 34 HB3 -0.29 -0.04 0.01 -0.04 1.64 1.28 3ktsG1 LEU 34 HG -0.14 0.00 -0.22 -0.04 1.64 1.24 3ktsG1 LEU 34 HD13 -0.43 -0.01 -0.20 -0.04 0.93 0.24 3ktsG1 LEU 34 HD23 -0.34 -0.00 -0.17 -0.04 0.89 0.33 3ktsG1 GLU 35 H -0.09 0.16 0.23 -0.55 8.60 8.36 3ktsG1 GLU 35 HA -0.03 0.24 1.00 -0.75 4.29 4.75 3ktsG1 GLU 35 HB2 0.03 0.03 0.25 -0.04 2.09 2.36 3ktsG1 GLU 35 HB3 -0.02 0.03 0.09 -0.04 1.99 2.05 3ktsG1 GLU 35 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 3ktsG1 GLU 35 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 3ktsG1 THR 36 H -0.01 0.63 0.33 -0.55 8.28 8.68 3ktsG1 THR 36 HA 0.13 0.22 0.90 -0.75 4.39 4.88 3ktsG1 THR 36 HB 0.10 -0.14 0.07 -0.04 4.32 4.31 3ktsG1 THR 36 HG23 0.06 0.02 -0.35 -0.04 1.22 0.91 3ktsG1 HIS 37 H 0.21 0.25 0.14 -0.55 8.41 8.47 3ktsG1 HIS 37 HA 0.03 0.20 0.90 -0.75 4.63 5.01 3ktsG1 HIS 37 HB2 0.02 -0.06 0.13 -0.04 3.26 3.31 3ktsG1 HIS 37 HB3 0.02 -0.01 0.06 -0.04 3.20 3.24 3ktsG1 HIS 37 HD2 0.01 0.01 -0.00 -0.04 6.97 6.95 3ktsG1 HIS 37 HE1 0.03 0.03 -0.09 -0.04 7.75 7.67 3ktsG1 VAL 38 H 0.07 0.62 0.17 -0.55 8.24 8.55 3ktsG1 VAL 38 HA 0.12 0.04 0.25 -0.75 4.13 3.79 3ktsG1 VAL 38 HB 0.03 0.08 -0.13 -0.04 2.12 2.07 3ktsG1 VAL 38 HG13 0.01 0.05 -0.00 -0.04 0.97 0.99 3ktsG1 VAL 38 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 3ktsG1 ALA 39 H 0.09 0.07 -0.21 -0.55 8.40 7.81 3ktsG1 ALA 39 HA 0.06 0.14 0.43 -0.75 4.34 4.22 3ktsG1 ALA 39 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3ktsG1 GLN 40 H 0.09 0.24 -0.24 -0.55 8.47 8.02 3ktsG1 GLN 40 HA 0.02 0.20 0.75 -0.75 4.36 4.58 3ktsG1 GLN 40 HB2 0.05 0.01 0.08 -0.04 2.15 2.26 3ktsG1 GLN 40 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 3ktsG1 GLN 40 HG2 -0.03 0.07 -0.04 -0.04 2.40 2.36 3ktsG1 GLN 40 HG3 -0.02 -0.08 -0.11 -0.04 2.39 2.13 3ktsG1 GLN 40 HE21 -0.19 -0.01 -0.01 -0.04 6.97 6.73 3ktsG1 GLN 40 HE22 -0.11 0.02 -0.03 -0.04 7.69 7.53 3ktsG1 LEU 41 H 0.09 0.27 -0.22 -0.55 8.37 7.96 3ktsG1 LEU 41 HA 0.07 -0.04 0.08 -0.75 4.35 3.71 3ktsG1 LEU 41 HB2 0.11 -0.01 -0.01 -0.04 1.64 1.69 3ktsG1 LEU 41 HB3 0.12 0.10 0.10 -0.04 1.64 1.91 3ktsG1 LEU 41 HG 0.04 0.06 -0.24 -0.04 1.64 1.46 3ktsG1 LEU 41 HD13 0.07 -0.03 -0.09 -0.04 0.93 0.83 3ktsG1 LEU 41 HD23 0.13 0.00 -0.10 -0.04 0.89 0.89 3ktsG1 LYS 42 H 0.06 0.18 -0.19 -0.55 8.42 7.91 3ktsG1 LYS 42 HA -0.01 0.11 0.21 -0.75 4.32 3.88 3ktsG1 LYS 42 HB2 0.01 -0.00 0.05 -0.04 1.87 1.89 3ktsG1 LYS 42 HB3 0.03 -0.03 0.04 -0.04 1.79 1.78 3ktsG1 LYS 42 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.33 3ktsG1 LYS 42 HG3 -0.04 0.21 0.06 -0.04 1.46 1.65 3ktsG1 LYS 42 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 3ktsG1 LYS 42 HD3 0.01 -0.06 -0.06 -0.04 1.68 1.53 3ktsG1 LYS 42 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 3ktsG1 LYS 42 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3ktsG1 ALA 43 H 0.03 0.22 -0.19 -0.55 8.40 7.91 3ktsG1 ALA 43 HA 0.03 0.11 0.55 -0.75 4.34 4.28 3ktsG1 ALA 43 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3ktsG1 LEU 44 H 0.03 0.42 -0.08 -0.55 8.37 8.20 3ktsG1 LEU 44 HA 0.08 0.02 0.35 -0.75 4.35 4.05 3ktsG1 LEU 44 HB2 0.05 0.08 0.02 -0.04 1.64 1.75 3ktsG1 LEU 44 HB3 0.06 -0.02 -0.07 -0.04 1.64 1.58 3ktsG1 LEU 44 HG 0.02 0.08 -0.05 -0.04 1.64 1.66 3ktsG1 LEU 44 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.85 3ktsG1 LEU 44 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3ktsG1 VAL 45 H 0.04 0.59 -0.13 -0.55 8.24 8.19 3ktsG1 VAL 45 HA 0.02 -0.01 0.48 -0.75 4.13 3.87 3ktsG1 VAL 45 HB 0.00 0.11 0.06 -0.04 2.12 2.25 3ktsG1 VAL 45 HG13 -0.01 0.02 -0.21 -0.04 0.97 0.72 3ktsG1 VAL 45 HG23 0.02 -0.04 -0.08 -0.04 0.95 0.80 3ktsG1 LYS 46 H 0.03 0.39 -0.16 -0.55 8.42 8.13 3ktsG1 LYS 46 HA 0.00 0.09 0.41 -0.75 4.32 4.07 3ktsG1 LYS 46 HB2 0.02 0.32 0.31 -0.04 1.87 2.48 3ktsG1 LYS 46 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 3ktsG1 LYS 46 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 3ktsG1 LYS 46 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3ktsG1 LYS 46 HD2 -0.01 0.05 0.05 -0.04 1.69 1.74 3ktsG1 LYS 46 HD3 -0.01 0.09 0.09 -0.04 1.68 1.81 3ktsG1 LYS 46 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 3ktsG1 LYS 46 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 3ktsG1 TYR 47 H 0.15 0.66 -0.11 -0.55 8.29 8.45 3ktsG1 TYR 47 HA -0.01 0.02 0.40 -0.75 4.56 4.21 3ktsG1 TYR 47 HB2 -0.01 0.03 0.07 -0.04 3.06 3.12 3ktsG1 TYR 47 HB3 -0.01 0.03 0.08 -0.04 2.98 3.04 3ktsG1 TYR 47 HD2 -0.01 0.00 -0.07 -0.04 7.15 7.04 3ktsG1 TYR 47 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.73 3ktsG1 ALA 48 H 0.05 0.40 -0.24 -0.55 8.40 8.06 3ktsG1 ALA 48 HA -0.14 0.07 0.52 -0.75 4.34 4.03 3ktsG1 ALA 48 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 3ktsG1 GLN 49 H -0.04 0.36 -0.17 -0.55 8.47 8.07 3ktsG1 GLN 49 HA -0.08 0.31 0.67 -0.75 4.36 4.50 3ktsG1 GLN 49 HB2 -0.03 0.04 0.19 -0.04 2.15 2.31 3ktsG1 GLN 49 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.97 3ktsG1 GLN 49 HG2 -0.07 0.04 0.14 -0.04 2.40 2.48 3ktsG1 GLN 49 HG3 -0.04 -0.01 0.10 -0.04 2.39 2.39 3ktsG1 GLN 49 HE21 -0.03 0.47 0.16 -0.04 6.97 7.53 3ktsG1 GLN 49 HE22 -0.04 -0.29 0.04 -0.04 7.69 7.37 3ktsG1 ALA 50 H -0.07 0.55 -0.03 -0.55 8.40 8.30 3ktsG1 ALA 50 HA -0.06 0.05 0.60 -0.75 4.34 4.18 3ktsG1 ALA 50 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.39 3ktsG1 GLY 51 H -0.21 0.26 -0.37 -0.55 8.43 7.56 3ktsG1 GLY 51 HA2 -0.17 0.01 0.56 -0.51 4.01 3.91 3ktsG1 GLY 51 HA3 -0.24 0.00 0.32 -0.51 4.01 3.59 3ktsG1 GLY 52 H -0.11 0.13 -0.57 -0.55 8.43 7.34 3ktsG1 GLY 52 HA2 -0.08 0.02 0.23 -0.51 4.01 3.67 3ktsG1 GLY 52 HA3 -0.08 0.06 0.50 -0.51 4.01 3.99 3ktsG1 LYS 53 H -0.11 0.50 0.23 -0.55 8.42 8.49 3ktsG1 LYS 53 HA -0.14 0.27 1.00 -0.75 4.32 4.69 3ktsG1 LYS 53 HB2 -0.10 -0.13 -0.08 -0.04 1.87 1.52 3ktsG1 LYS 53 HB3 -0.12 -0.03 -0.02 -0.04 1.79 1.58 3ktsG1 LYS 53 HG2 -0.10 -0.02 -0.29 -0.04 1.46 1.01 3ktsG1 LYS 53 HG3 -0.10 -0.06 -0.08 -0.04 1.46 1.19 3ktsG1 LYS 53 HD2 -0.09 0.14 0.06 -0.04 1.69 1.75 3ktsG1 LYS 53 HD3 -0.10 0.08 0.05 -0.04 1.68 1.67 3ktsG1 LYS 53 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3ktsG1 LYS 53 HE3 -0.08 0.01 -0.16 -0.04 2.99 2.72 3ktsG1 LYS 54 H -0.28 0.78 0.35 -0.55 8.42 8.72 3ktsG1 LYS 54 HA -0.18 0.15 0.94 -0.75 4.32 4.48 3ktsG1 LYS 54 HB2 -1.27 -0.04 0.06 -0.04 1.87 0.58 3ktsG1 LYS 54 HB3 -0.46 -0.02 -0.01 -0.04 1.79 1.26 3ktsG1 LYS 54 HG2 -0.21 0.04 -0.11 -0.04 1.46 1.14 3ktsG1 LYS 54 HG3 -0.30 0.04 -0.28 -0.04 1.46 0.88 3ktsG1 LYS 54 HD2 -0.22 0.02 -0.07 -0.04 1.69 1.39 3ktsG1 LYS 54 HD3 -0.76 -0.06 -0.07 -0.04 1.68 0.75 3ktsG1 LYS 54 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3ktsG1 LYS 54 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.85 3ktsG1 VAL 55 H -0.06 0.19 0.12 -0.55 8.24 7.95 3ktsG1 VAL 55 HA 0.01 0.22 0.49 -0.75 4.13 4.10 3ktsG1 VAL 55 HB 0.00 -0.07 0.12 -0.04 2.12 2.12 3ktsG1 VAL 55 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 3ktsG1 VAL 55 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.82 3ktsG1 LEU 56 H 0.09 0.89 0.35 -0.55 8.37 9.14 3ktsG1 LEU 56 HA 0.08 0.24 0.82 -0.75 4.35 4.74 3ktsG1 LEU 56 HB2 0.08 -0.06 0.10 -0.04 1.64 1.72 3ktsG1 LEU 56 HB3 0.07 -0.05 -0.16 -0.04 1.64 1.46 3ktsG1 LEU 56 HG 0.32 0.06 -0.23 -0.04 1.64 1.75 3ktsG1 LEU 56 HD13 0.08 -0.02 -0.21 -0.04 0.93 0.75 3ktsG1 LEU 56 HD23 0.23 0.01 -0.26 -0.04 0.89 0.83 3ktsG1 LEU 57 H 0.03 0.57 0.18 -0.55 8.37 8.61 3ktsG1 LEU 57 HA 0.07 0.07 0.50 -0.75 4.35 4.23 3ktsG1 LEU 57 HB2 0.03 0.02 0.02 -0.04 1.64 1.67 3ktsG1 LEU 57 HB3 0.02 0.01 0.08 -0.04 1.64 1.71 3ktsG1 LEU 57 HG 0.06 0.02 -0.30 -0.04 1.64 1.37 3ktsG1 LEU 57 HD13 0.06 0.00 -0.07 -0.04 0.93 0.88 3ktsG1 LEU 57 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.77 3ktsG1 HIS 58 H 0.16 0.55 0.31 -0.55 8.41 8.88 3ktsG1 HIS 58 HA 0.02 0.21 1.09 -0.75 4.63 5.20 3ktsG1 HIS 58 HB2 0.01 0.33 0.42 -0.04 3.26 3.97 3ktsG1 HIS 58 HB3 0.02 -0.19 0.15 -0.04 3.20 3.13 3ktsG1 HIS 58 HD2 0.04 -0.15 -0.04 -0.04 6.97 6.78 3ktsG1 HIS 58 HE1 0.04 -0.00 -0.16 -0.04 7.75 7.58 3ktsG1 ALA 59 H -0.05 0.60 0.25 -0.55 8.40 8.66 3ktsG1 ALA 59 HA 0.05 0.13 0.39 -0.75 4.34 4.15 3ktsG1 ALA 59 HB3 0.01 0.00 0.04 -0.04 1.41 1.41 3ktsG1 ASP 60 H 0.11 0.14 -0.15 -0.55 8.40 7.96 3ktsG1 ASP 60 HA 0.06 0.16 0.68 -0.75 4.63 4.78 3ktsG1 ASP 60 HB2 0.19 0.05 0.04 -0.04 2.71 2.94 3ktsG1 ASP 60 HB3 0.10 0.03 0.13 -0.04 2.70 2.91 3ktsG1 LEU 61 H 0.11 0.32 -0.40 -0.55 8.37 7.86 3ktsG1 LEU 61 HA 0.03 0.18 0.86 -0.75 4.35 4.66 3ktsG1 LEU 61 HB2 0.04 0.50 0.27 -0.04 1.64 2.40 3ktsG1 LEU 61 HB3 -0.01 -0.13 0.22 -0.04 1.64 1.67 3ktsG1 LEU 61 HG 0.11 -0.19 -0.32 -0.04 1.64 1.21 3ktsG1 LEU 61 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.47 3ktsG1 LEU 61 HD23 0.01 0.03 -0.11 -0.04 0.89 0.78 3ktsG1 VAL 62 H 0.04 0.25 -0.25 -0.55 8.24 7.74 3ktsG1 VAL 62 HA 0.02 0.06 0.78 -0.75 4.13 4.23 3ktsG1 VAL 62 HB 0.06 0.09 0.09 -0.04 2.12 2.32 3ktsG1 VAL 62 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 3ktsG1 VAL 62 HG23 0.08 0.02 -0.07 -0.04 0.95 0.94 3ktsG1 ASN 63 H -0.07 0.52 0.09 -0.55 8.53 8.51 3ktsG1 ASN 63 HA -0.04 0.03 0.44 -0.75 4.76 4.45 3ktsG1 ASN 63 HB2 -0.23 0.06 0.35 -0.04 2.88 3.02 3ktsG1 ASN 63 HB3 -0.09 -0.03 0.06 -0.04 2.79 2.70 3ktsG1 ASN 63 HD21 -0.15 -0.06 0.05 -0.04 7.03 6.83 3ktsG1 ASN 63 HD22 -0.39 0.31 0.17 -0.04 7.74 7.78 3ktsG1 GLY 64 H -0.02 0.16 0.20 -0.55 8.43 8.23 3ktsG1 GLY 64 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 3ktsG1 GLY 64 HA3 -0.01 0.07 0.71 -0.51 4.01 4.27 3ktsG1 LEU 65 H -0.01 0.52 -0.02 -0.55 8.37 8.31 3ktsG1 LEU 65 HA -0.05 0.06 0.85 -0.75 4.35 4.45 3ktsG1 LEU 65 HB2 -0.04 -0.05 -0.20 -0.04 1.64 1.30 3ktsG1 LEU 65 HB3 0.02 0.08 0.02 -0.04 1.64 1.71 3ktsG1 LEU 65 HG -0.01 0.09 -0.01 -0.04 1.64 1.66 3ktsG1 LEU 65 HD13 -0.32 -0.02 0.03 -0.04 0.93 0.59 3ktsG1 LEU 65 HD23 0.15 0.00 -0.04 -0.04 0.89 0.96 3ktsG1 LYS 66 H -0.02 0.06 0.12 -0.55 8.42 8.03 3ktsG1 LYS 66 HA 0.02 0.15 0.53 -0.75 4.32 4.26 3ktsG1 LYS 66 HB2 0.03 -0.10 0.10 -0.04 1.87 1.87 3ktsG1 LYS 66 HB3 0.03 -0.08 0.21 -0.04 1.79 1.90 3ktsG1 LYS 66 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 3ktsG1 LYS 66 HG3 -0.01 0.05 0.07 -0.04 1.46 1.53 3ktsG1 LYS 66 HD2 0.04 -0.06 0.04 -0.04 1.69 1.67 3ktsG1 LYS 66 HD3 0.02 0.00 0.04 -0.04 1.68 1.71 3ktsG1 LYS 66 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 3ktsG1 LYS 66 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 3ktsG1 ASN 67 H 0.03 0.10 0.14 -0.55 8.53 8.25 3ktsG1 ASN 67 HA 0.04 0.32 0.75 -0.75 4.76 5.11 3ktsG1 ASN 67 HB2 0.02 -0.07 0.14 -0.04 2.88 2.93 3ktsG1 ASN 67 HB3 0.03 0.26 0.00 -0.04 2.79 3.05 3ktsG1 ASN 67 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3ktsG1 ASN 67 HD22 0.03 -0.07 0.01 -0.04 7.74 7.67 3ktsG1 ASP 68 H 0.05 0.01 -0.04 -0.55 8.40 7.86 3ktsG1 ASP 68 HA 0.03 0.11 0.46 -0.75 4.63 4.48 3ktsG1 ASP 68 HB2 0.13 -0.05 0.00 -0.04 2.71 2.75 3ktsG1 ASP 68 HB3 0.14 -0.09 0.07 -0.04 2.70 2.79 3ktsG1 ASP 69 H -0.07 0.19 0.14 -0.55 8.40 8.12 3ktsG1 ASP 69 HA -0.04 0.16 0.49 -0.75 4.63 4.49 3ktsG1 ASP 69 HB2 -0.32 -0.04 0.13 -0.04 2.71 2.44 3ktsG1 ASP 69 HB3 -0.15 0.11 0.03 -0.04 2.70 2.66 3ktsG1 TYR 70 H -0.16 0.06 -0.15 -0.55 8.29 7.49 3ktsG1 TYR 70 HA 0.04 0.14 0.34 -0.75 4.56 4.33 3ktsG1 TYR 70 HB2 0.00 -0.09 -0.02 -0.04 3.06 2.91 3ktsG1 TYR 70 HB3 0.01 0.09 -0.02 -0.04 2.98 3.01 3ktsG1 TYR 70 HD2 0.01 -0.02 0.02 -0.04 7.15 7.13 3ktsG1 TYR 70 HE2 0.01 0.04 0.01 -0.04 6.85 6.86 3ktsG1 ALA 71 H 0.12 0.05 -0.56 -0.55 8.40 7.45 3ktsG1 ALA 71 HA 0.09 0.11 0.55 -0.75 4.34 4.34 3ktsG1 ALA 71 HB3 0.06 0.01 -0.12 -0.04 1.41 1.31 3ktsG1 ILE 72 H 0.05 0.50 -0.14 -0.55 8.25 8.11 3ktsG1 ILE 72 HA 0.02 0.03 0.43 -0.75 4.18 3.90 3ktsG1 ILE 72 HB -0.00 0.03 0.09 -0.04 1.89 1.97 3ktsG1 ILE 72 HG12 0.02 0.25 -0.13 -0.04 1.49 1.58 3ktsG1 ILE 72 HG13 0.00 -0.07 -0.01 -0.04 1.21 1.09 3ktsG1 ILE 72 HG23 -0.04 0.03 -0.15 -0.04 0.93 0.72 3ktsG1 ILE 72 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 3ktsG1 ASP 73 H 0.03 0.62 -0.13 -0.55 8.40 8.38 3ktsG1 ASP 73 HA -0.29 0.10 0.40 -0.75 4.63 4.09 3ktsG1 ASP 73 HB2 0.13 0.05 0.09 -0.04 2.71 2.93 3ktsG1 ASP 73 HB3 0.13 0.00 -0.03 -0.04 2.70 2.76 3ktsG1 PHE 74 H 0.21 0.31 -0.30 -0.55 8.34 8.01 3ktsG1 PHE 74 HA -0.00 -0.00 0.42 -0.75 4.62 4.29 3ktsG1 PHE 74 HB2 0.02 0.00 0.13 -0.04 3.15 3.27 3ktsG1 PHE 74 HB3 0.01 0.16 0.20 -0.04 3.06 3.39 3ktsG1 PHE 74 HD2 0.01 0.06 -0.03 -0.04 7.28 7.28 3ktsG1 PHE 74 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3ktsG1 PHE 74 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 3ktsG1 LEU 75 H 0.09 0.46 -0.21 -0.55 8.37 8.16 3ktsG1 LEU 75 HA -0.24 -0.04 0.45 -0.75 4.35 3.78 3ktsG1 LEU 75 HB2 -0.03 0.16 0.16 -0.04 1.64 1.89 3ktsG1 LEU 75 HB3 -0.04 -0.03 -0.00 -0.04 1.64 1.53 3ktsG1 LEU 75 HG 0.15 0.18 -0.03 -0.04 1.64 1.90 3ktsG1 LEU 75 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.86 3ktsG1 LEU 75 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.90 3ktsG1 CYS 76 H -0.20 0.44 -0.26 -0.55 8.50 7.93 3ktsG1 CYS 76 HA -0.11 0.08 0.55 -0.75 4.58 4.34 3ktsG1 CYS 76 HB2 -0.70 0.06 0.12 -0.04 2.97 2.41 3ktsG1 CYS 76 HB3 -0.14 0.06 0.07 -0.04 2.97 2.92 3ktsG1 THR 77 H -0.13 0.28 0.01 -0.55 8.28 7.89 3ktsG1 THR 77 HA -0.01 0.24 0.84 -0.75 4.39 4.70 3ktsG1 THR 77 HB 0.03 -0.02 0.04 -0.04 4.32 4.33 3ktsG1 THR 77 HG23 0.11 0.03 -0.02 -0.04 1.22 1.30 3ktsG1 GLU 78 H -0.23 0.31 0.09 -0.55 8.60 8.22 3ktsG1 GLU 78 HA -0.10 0.22 0.85 -0.75 4.29 4.50 3ktsG1 GLU 78 HB2 -0.48 0.07 0.17 -0.04 2.09 1.81 3ktsG1 GLU 78 HB3 -0.26 -0.04 -0.02 -0.04 1.99 1.62 3ktsG1 GLU 78 HG2 -0.01 -0.02 -0.13 -0.04 2.34 2.13 3ktsG1 GLU 78 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.30 3ktsG1 ILE 79 H -0.36 0.19 0.04 -0.55 8.25 7.56 3ktsG1 ILE 79 HA -0.15 0.12 0.75 -0.75 4.18 4.14 3ktsG1 ILE 79 HB -0.35 -0.01 0.15 -0.04 1.89 1.64 3ktsG1 ILE 79 HG12 -0.07 -0.10 -0.11 -0.04 1.49 1.17 3ktsG1 ILE 79 HG13 -0.08 -0.01 -0.09 -0.04 1.21 0.99 3ktsG1 ILE 79 HG23 -0.06 0.00 -0.19 -0.04 0.93 0.63 3ktsG1 ILE 79 HD13 -0.41 0.00 -0.19 -0.04 0.88 0.23 3ktsG1 CYS 80 H -0.14 0.39 0.06 -0.55 8.50 8.27 3ktsG1 CYS 80 HA -0.06 0.02 0.41 -0.75 4.58 4.20 3ktsG1 CYS 80 HB2 -0.04 0.01 0.17 -0.04 2.97 3.07 3ktsG1 CYS 80 HB3 -0.03 0.03 0.09 -0.04 2.97 3.02 3ktsG1 PRO 81 HA -0.01 0.15 0.70 -0.51 4.44 4.77 3ktsG1 PRO 81 HB2 0.02 0.12 0.31 -0.04 2.28 2.68 3ktsG1 PRO 81 HB3 0.00 -0.07 0.09 -0.04 2.02 2.00 3ktsG1 PRO 81 HG2 -0.00 -0.07 -0.10 -0.04 2.03 1.81 3ktsG1 PRO 81 HG3 -0.01 -0.07 -0.00 -0.04 2.03 1.91 3ktsG1 PRO 81 HD2 -0.05 0.13 0.06 -0.04 3.68 3.78 3ktsG1 PRO 81 HD3 -0.05 0.04 -0.04 -0.04 3.65 3.56 3ktsG1 ASP 82 H 0.03 0.83 0.36 -0.55 8.40 9.07 3ktsG1 ASP 82 HA 0.03 0.22 0.83 -0.75 4.63 4.96 3ktsG1 ASP 82 HB2 0.06 -0.03 -0.04 -0.04 2.71 2.66 3ktsG1 ASP 82 HB3 0.09 -0.01 0.15 -0.04 2.70 2.89 3ktsG1 GLY 83 H 0.03 0.08 -0.09 -0.55 8.43 7.91 3ktsG1 GLY 83 HA2 0.03 0.11 0.46 -0.51 4.01 4.10 3ktsG1 GLY 83 HA3 0.08 0.10 0.50 -0.51 4.01 4.18 3ktsG1 ILE 84 H 0.00 0.71 0.29 -0.55 8.25 8.70 3ktsG1 ILE 84 HA -0.01 0.24 1.07 -0.75 4.18 4.72 3ktsG1 ILE 84 HB -0.03 -0.09 0.03 -0.04 1.89 1.76 3ktsG1 ILE 84 HG12 -0.01 0.09 0.01 -0.04 1.49 1.53 3ktsG1 ILE 84 HG13 -0.03 -0.07 -0.03 -0.04 1.21 1.04 3ktsG1 ILE 84 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.74 3ktsG1 ILE 84 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 3ktsG1 ILE 85 H -0.12 0.83 0.38 -0.55 8.25 8.78 3ktsG1 ILE 85 HA -0.13 0.41 1.03 -0.75 4.18 4.74 3ktsG1 ILE 85 HB -0.66 -0.06 0.05 -0.04 1.89 1.18 3ktsG1 ILE 85 HG12 -0.07 0.02 -0.20 -0.04 1.49 1.20 3ktsG1 ILE 85 HG13 -0.07 -0.02 -0.51 -0.04 1.21 0.58 3ktsG1 ILE 85 HG23 -0.25 -0.02 -0.20 -0.04 0.93 0.42 3ktsG1 ILE 85 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 3ktsG1 SER 86 H -0.11 0.73 0.31 -0.55 8.46 8.83 3ktsG1 SER 86 HA -0.08 0.03 0.79 -0.75 4.49 4.47 3ktsG1 SER 86 HB2 -0.04 0.04 -0.15 -0.04 3.95 3.75 3ktsG1 SER 86 HB3 -0.05 0.14 -0.08 -0.04 3.93 3.90 3ktsG1 THR 87 H -0.02 0.12 0.18 -0.55 8.28 8.01 3ktsG1 THR 87 HA -0.13 0.33 0.74 -0.75 4.39 4.58 3ktsG1 THR 87 HB -0.04 -0.04 0.08 -0.04 4.32 4.28 3ktsG1 THR 87 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 3ktsG1 ARG 88 H -0.03 0.01 -0.16 -0.55 8.46 7.73 3ktsG1 ARG 88 HA -0.02 0.16 0.46 -0.75 4.34 4.19 3ktsG1 ARG 88 HB2 0.00 0.01 0.05 -0.04 1.90 1.93 3ktsG1 ARG 88 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 3ktsG1 ARG 88 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.60 3ktsG1 ARG 88 HG3 0.01 0.08 0.01 -0.04 1.67 1.72 3ktsG1 ARG 88 HD2 0.00 0.09 -0.03 -0.04 3.22 3.24 3ktsG1 ARG 88 HD3 -0.00 -0.12 -0.04 -0.04 3.22 3.02 3ktsG1 GLY 89 H -0.02 0.20 0.20 -0.55 8.43 8.26 3ktsG1 GLY 89 HA2 -0.03 0.19 0.32 -0.51 4.01 3.98 3ktsG1 GLY 89 HA3 -0.02 0.13 0.35 -0.51 4.01 3.95 3ktsG1 ASN 90 H -0.01 0.07 -0.06 -0.55 8.53 7.97 3ktsG1 ASN 90 HA -0.01 0.17 0.43 -0.75 4.76 4.59 3ktsG1 ASN 90 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.81 3ktsG1 ASN 90 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 3ktsG1 ASN 90 HD21 -0.01 0.06 0.01 -0.04 7.03 7.04 3ktsG1 ASN 90 HD22 -0.02 0.06 0.02 -0.04 7.74 7.77 3ktsG1 ALA 91 H -0.01 0.10 -0.39 -0.55 8.40 7.55 3ktsG1 ALA 91 HA -0.01 0.07 0.40 -0.75 4.34 4.04 3ktsG1 ALA 91 HB3 -0.01 0.06 0.02 -0.04 1.41 1.44 3ktsG1 ILE 92 H -0.02 0.28 -0.24 -0.55 8.25 7.72 3ktsG1 ILE 92 HA -0.01 0.05 0.47 -0.75 4.18 3.93 3ktsG1 ILE 92 HB -0.02 0.15 0.09 -0.04 1.89 2.07 3ktsG1 ILE 92 HG12 -0.03 0.08 -0.07 -0.04 1.49 1.43 3ktsG1 ILE 92 HG13 -0.04 0.02 -0.13 -0.04 1.21 1.02 3ktsG1 ILE 92 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 3ktsG1 ILE 92 HD13 -0.04 0.01 -0.27 -0.04 0.88 0.53 3ktsG1 MET 93 H -0.01 0.37 -0.09 -0.55 8.47 8.19 3ktsG1 MET 93 HA -0.01 0.19 0.42 -0.75 4.52 4.37 3ktsG1 MET 93 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 3ktsG1 MET 93 HB3 -0.01 -0.02 0.01 -0.04 2.03 1.97 3ktsG1 MET 93 HG2 -0.01 0.16 0.07 -0.04 2.63 2.80 3ktsG1 MET 93 HG3 -0.01 0.12 0.06 -0.04 2.56 2.68 3ktsG1 MET 93 HE3 -0.01 -0.05 -0.12 -0.04 2.10 1.88 3ktsG1 LYS 94 H 0.00 0.38 -0.23 -0.55 8.42 8.02 3ktsG1 LYS 94 HA 0.04 0.06 0.40 -0.75 4.32 4.07 3ktsG1 LYS 94 HB2 0.00 0.07 0.13 -0.04 1.87 2.03 3ktsG1 LYS 94 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 3ktsG1 LYS 94 HG2 0.02 -0.10 0.07 -0.04 1.46 1.40 3ktsG1 LYS 94 HG3 0.13 0.05 -0.01 -0.04 1.46 1.59 3ktsG1 LYS 94 HD2 0.02 0.07 0.03 -0.04 1.69 1.77 3ktsG1 LYS 94 HD3 -0.02 -0.08 0.02 -0.04 1.68 1.56 3ktsG1 LYS 94 HE2 0.00 -0.08 -0.04 -0.04 2.99 2.83 3ktsG1 LYS 94 HE3 0.09 0.06 -0.01 -0.04 2.99 3.09 3ktsG1 ALA 95 H 0.02 0.33 -0.36 -0.55 8.40 7.85 3ktsG1 ALA 95 HA 0.04 0.02 0.44 -0.75 4.34 4.08 3ktsG1 ALA 95 HB3 0.00 0.03 0.01 -0.04 1.41 1.42 3ktsG1 LYS 96 H 0.02 0.45 -0.16 -0.55 8.42 8.18 3ktsG1 LYS 96 HA 0.01 0.15 0.35 -0.75 4.32 4.08 3ktsG1 LYS 96 HB2 0.00 0.11 0.16 -0.04 1.87 2.10 3ktsG1 LYS 96 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 3ktsG1 LYS 96 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 3ktsG1 LYS 96 HG3 -0.00 0.02 0.10 -0.04 1.46 1.54 3ktsG1 LYS 96 HD2 -0.01 0.09 0.03 -0.04 1.69 1.76 3ktsG1 LYS 96 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 3ktsG1 LYS 96 HE2 -0.01 -0.11 0.02 -0.04 2.99 2.85 3ktsG1 LYS 96 HE3 -0.01 -0.01 0.05 -0.04 2.99 2.98 3ktsG1 GLN 97 H 0.03 0.27 -0.30 -0.55 8.47 7.92 3ktsG1 GLN 97 HA -0.03 0.06 0.47 -0.75 4.36 4.10 3ktsG1 GLN 97 HB2 0.02 0.14 0.07 -0.04 2.15 2.34 3ktsG1 GLN 97 HB3 -0.09 -0.06 0.03 -0.04 2.02 1.87 3ktsG1 GLN 97 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.36 3ktsG1 GLN 97 HG3 -0.00 0.28 0.12 -0.04 2.39 2.74 3ktsG1 GLN 97 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 3ktsG1 GLN 97 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.66 3ktsG1 HIS 98 H 0.16 0.32 -0.37 -0.55 8.41 7.98 3ktsG1 HIS 98 HA -0.01 0.09 0.63 -0.75 4.63 4.59 3ktsG1 HIS 98 HB2 -0.01 0.09 0.15 -0.04 3.26 3.45 3ktsG1 HIS 98 HB3 -0.01 -0.00 0.15 -0.04 3.20 3.30 3ktsG1 HIS 98 HD2 -0.00 0.38 0.03 -0.04 6.97 7.33 3ktsG1 HIS 98 HE1 0.01 -0.05 -0.01 -0.04 7.75 7.67 3ktsG1 LYS 99 H 0.03 0.36 -0.69 -0.55 8.42 7.56 3ktsG1 LYS 99 HA 0.01 0.13 0.27 -0.75 4.32 3.97 3ktsG1 LYS 99 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 3ktsG1 LYS 99 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.84 3ktsG1 LYS 99 HG2 -0.01 0.01 -0.36 -0.04 1.46 1.06 3ktsG1 LYS 99 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.26 3ktsG1 LYS 99 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3ktsG1 LYS 99 HD3 -0.01 0.11 0.03 -0.04 1.68 1.77 3ktsG1 LYS 99 HE2 -0.03 0.06 0.00 -0.04 2.99 2.98 3ktsG1 LYS 99 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3ktsG1 MET 100 H 0.06 0.33 -0.41 -0.55 8.47 7.90 3ktsG1 MET 100 HA 0.02 0.08 0.41 -0.75 4.52 4.28 3ktsG1 MET 100 HB2 0.04 0.12 0.00 -0.04 2.15 2.27 3ktsG1 MET 100 HB3 0.01 -0.04 -0.25 -0.04 2.03 1.71 3ktsG1 MET 100 HG2 0.02 0.14 -0.09 -0.04 2.63 2.66 3ktsG1 MET 100 HG3 -0.02 -0.07 -0.06 -0.04 2.56 2.37 3ktsG1 MET 100 HE3 -0.01 0.02 -0.16 -0.04 2.10 1.91 3ktsG1 LEU 101 H 0.01 0.15 0.04 -0.55 8.37 8.03 3ktsG1 LEU 101 HA -0.00 0.10 0.52 -0.75 4.35 4.21 3ktsG1 LEU 101 HB2 0.02 0.12 0.14 -0.04 1.64 1.87 3ktsG1 LEU 101 HB3 0.04 -0.17 0.19 -0.04 1.64 1.66 3ktsG1 LEU 101 HG -0.05 0.07 0.03 -0.04 1.64 1.65 3ktsG1 LEU 101 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 3ktsG1 LEU 101 HD23 0.03 -0.03 -0.19 -0.04 0.89 0.66 3ktsG1 ALA 102 H -0.00 0.21 0.20 -0.55 8.40 8.26 3ktsG1 ALA 102 HA -0.01 0.15 0.98 -0.75 4.34 4.71 3ktsG1 ALA 102 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3ktsG1 ILE 103 H -0.02 0.74 0.26 -0.55 8.25 8.68 3ktsG1 ILE 103 HA -0.00 0.29 0.86 -0.75 4.18 4.58 3ktsG1 ILE 103 HB -0.03 0.01 0.05 -0.04 1.89 1.88 3ktsG1 ILE 103 HG12 0.07 0.02 -0.24 -0.04 1.49 1.31 3ktsG1 ILE 103 HG13 0.05 -0.05 -0.38 -0.04 1.21 0.79 3ktsG1 ILE 103 HG23 -0.03 -0.03 -0.34 -0.04 0.93 0.49 3ktsG1 ILE 103 HD13 0.09 -0.00 -0.23 -0.04 0.88 0.69 3ktsG1 GLN 104 H -0.03 0.68 0.33 -0.55 8.47 8.90 3ktsG1 GLN 104 HA -0.07 0.21 0.90 -0.75 4.36 4.65 3ktsG1 GLN 104 HB2 -0.04 -0.01 0.03 -0.04 2.15 2.09 3ktsG1 GLN 104 HB3 -0.05 0.01 0.13 -0.04 2.02 2.08 3ktsG1 GLN 104 HG2 -0.09 0.12 -0.22 -0.04 2.40 2.17 3ktsG1 GLN 104 HG3 -0.06 -0.05 -0.13 -0.04 2.39 2.10 3ktsG1 GLN 104 HE21 -0.06 -0.05 -0.23 -0.04 6.97 6.59 3ktsG1 GLN 104 HE22 -0.08 0.05 -0.11 -0.04 7.69 7.52 3ktsG1 ARG 105 H -0.11 0.55 0.18 -0.55 8.46 8.53 3ktsG1 ARG 105 HA -0.10 0.29 0.70 -0.75 4.34 4.48 3ktsG1 ARG 105 HB2 -0.09 -0.06 -0.17 -0.04 1.90 1.53 3ktsG1 ARG 105 HB3 -0.20 -0.12 -0.15 -0.04 1.80 1.28 3ktsG1 ARG 105 HG2 -0.23 0.03 -0.18 -0.04 1.67 1.26 3ktsG1 ARG 105 HG3 0.03 0.05 -0.11 -0.04 1.67 1.60 3ktsG1 ARG 105 HD2 0.28 -0.06 -0.18 -0.04 3.22 3.22 3ktsG1 ARG 105 HD3 0.29 -0.05 -0.16 -0.04 3.22 3.26 3ktsG1 LEU 106 H -0.16 0.68 0.35 -0.55 8.37 8.69 3ktsG1 LEU 106 HA -0.34 0.07 0.84 -0.75 4.35 4.17 3ktsG1 LEU 106 HB2 -0.11 0.08 -0.21 -0.04 1.64 1.35 3ktsG1 LEU 106 HB3 -0.06 0.05 -0.01 -0.04 1.64 1.58 3ktsG1 LEU 106 HG 0.02 -0.05 -0.32 -0.04 1.64 1.25 3ktsG1 LEU 106 HD13 -0.06 -0.02 0.08 -0.04 0.93 0.90 3ktsG1 LEU 106 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3ktsG1 PHE 107 H -0.19 0.16 0.16 -0.55 8.34 7.92 3ktsG1 PHE 107 HA 0.04 0.35 1.07 -0.75 4.62 5.32 3ktsG1 PHE 107 HB2 0.03 -0.08 0.10 -0.04 3.15 3.17 3ktsG1 PHE 107 HB3 0.03 0.05 -0.05 -0.04 3.06 3.05 3ktsG1 PHE 107 HD2 0.03 0.04 -0.08 -0.04 7.28 7.24 3ktsG1 PHE 107 HE2 0.05 -0.01 -0.11 -0.04 7.38 7.27 3ktsG1 PHE 107 HZ 0.06 -0.02 -0.11 -0.04 7.32 7.21 3ktsG1 MET 108 H 0.17 0.85 0.33 -0.55 8.47 9.28 3ktsG1 MET 108 HA 0.14 0.02 0.52 -0.75 4.52 4.44 3ktsG1 MET 108 HB2 0.08 0.02 0.25 -0.04 2.15 2.46 3ktsG1 MET 108 HB3 0.05 -0.04 0.06 -0.04 2.03 2.06 3ktsG1 MET 108 HG2 0.10 0.11 -0.08 -0.04 2.63 2.72 3ktsG1 MET 108 HG3 0.07 -0.01 -0.08 -0.04 2.56 2.50 3ktsG1 MET 108 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.01 3ktsG1 ILE 109 H 0.12 0.26 0.16 -0.55 8.25 8.23 3ktsG1 ILE 109 HA 0.05 0.18 0.65 -0.75 4.18 4.31 3ktsG1 ILE 109 HB 0.09 -0.15 0.21 -0.04 1.89 2.00 3ktsG1 ILE 109 HG12 0.07 0.04 -0.15 -0.04 1.49 1.40 3ktsG1 ILE 109 HG13 0.19 0.07 -0.28 -0.04 1.21 1.15 3ktsG1 ILE 109 HG23 0.04 -0.00 -0.06 -0.04 0.93 0.86 3ktsG1 ILE 109 HD13 0.13 -0.01 -0.00 -0.04 0.88 0.96 3ktsG1 ASP 110 H 0.07 0.02 0.21 -0.55 8.40 8.14 3ktsG1 ASP 110 HA 0.02 0.33 0.68 -0.75 4.63 4.90 3ktsG1 ASP 110 HB2 0.03 -0.17 0.26 -0.04 2.71 2.79 3ktsG1 ASP 110 HB3 0.02 0.20 0.09 -0.04 2.70 2.97 3ktsG1 SER 111 H 0.03 0.24 0.19 -0.55 8.46 8.37 3ktsG1 SER 111 HA 0.08 0.17 0.50 -0.75 4.49 4.48 3ktsG1 SER 111 HB2 0.05 0.08 0.10 -0.04 3.95 4.13 3ktsG1 SER 111 HB3 0.01 0.08 0.11 -0.04 3.93 4.09 3ktsG1 SER 112 H 0.05 0.09 -0.03 -0.55 8.46 8.02 3ktsG1 SER 112 HA 0.05 0.16 0.60 -0.75 4.49 4.54 3ktsG1 SER 112 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 3ktsG1 SER 112 HB3 0.04 -0.04 0.07 -0.04 3.93 3.96 3ktsG1 ALA 113 H 0.07 0.01 -0.24 -0.55 8.40 7.70 3ktsG1 ALA 113 HA 0.06 0.10 0.52 -0.75 4.34 4.27 3ktsG1 ALA 113 HB3 0.09 0.05 0.20 -0.04 1.41 1.72 3ktsG1 TYR 114 H 0.18 0.13 -0.40 -0.55 8.29 7.65 3ktsG1 TYR 114 HA 0.01 0.13 0.58 -0.75 4.56 4.52 3ktsG1 TYR 114 HB2 0.02 0.04 0.11 -0.04 3.06 3.19 3ktsG1 TYR 114 HB3 0.01 0.10 0.18 -0.04 2.98 3.23 3ktsG1 TYR 114 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.06 3ktsG1 TYR 114 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 3ktsG1 ASN 115 H 0.11 0.44 0.01 -0.55 8.53 8.54 3ktsG1 ASN 115 HA -0.06 0.09 0.40 -0.75 4.76 4.44 3ktsG1 ASN 115 HB2 0.04 0.01 0.18 -0.04 2.88 3.07 3ktsG1 ASN 115 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 3ktsG1 ASN 115 HD21 0.06 0.00 0.01 -0.04 7.03 7.07 3ktsG1 ASN 115 HD22 0.04 -0.00 0.02 -0.04 7.74 7.75 3ktsG1 LYS 116 H 0.01 0.42 -0.08 -0.55 8.42 8.22 3ktsG1 LYS 116 HA -0.02 0.09 0.65 -0.75 4.32 4.29 3ktsG1 LYS 116 HB2 0.01 0.05 0.13 -0.04 1.87 2.02 3ktsG1 LYS 116 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 3ktsG1 LYS 116 HG2 0.00 0.00 0.05 -0.04 1.46 1.47 3ktsG1 LYS 116 HG3 0.01 0.07 0.10 -0.04 1.46 1.60 3ktsG1 LYS 116 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3ktsG1 LYS 116 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3ktsG1 LYS 116 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3ktsG1 LYS 116 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 3ktsG1 GLY 117 H -0.04 0.19 -0.44 -0.55 8.43 7.60 3ktsG1 GLY 117 HA2 -0.06 0.01 0.43 -0.51 4.01 3.87 3ktsG1 GLY 117 HA3 -0.09 0.18 0.37 -0.51 4.01 3.96 3ktsG1 VAL 118 H -0.23 0.68 0.01 -0.55 8.24 8.16 3ktsG1 VAL 118 HA -0.16 0.06 0.38 -0.75 4.13 3.66 3ktsG1 VAL 118 HB -0.16 0.01 0.04 -0.04 2.12 1.96 3ktsG1 VAL 118 HG13 -0.60 0.05 0.04 -0.04 0.97 0.42 3ktsG1 VAL 118 HG23 -0.17 0.02 0.06 -0.04 0.95 0.82 3ktsG1 ALA 119 H -0.08 0.32 -0.32 -0.55 8.40 7.77 3ktsG1 ALA 119 HA -0.04 0.05 0.41 -0.75 4.34 4.01 3ktsG1 ALA 119 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 3ktsG1 LEU 120 H -0.05 0.42 -0.30 -0.55 8.37 7.89 3ktsG1 LEU 120 HA -0.03 0.00 0.60 -0.75 4.35 4.17 3ktsG1 LEU 120 HB2 -0.04 0.05 0.15 -0.04 1.64 1.76 3ktsG1 LEU 120 HB3 -0.05 0.20 0.17 -0.04 1.64 1.92 3ktsG1 LEU 120 HG -0.04 0.03 -0.10 -0.04 1.64 1.49 3ktsG1 LEU 120 HD13 -0.02 -0.06 0.11 -0.04 0.93 0.92 3ktsG1 LEU 120 HD23 -0.04 -0.04 0.07 -0.04 0.89 0.84 3ktsG1 ILE 121 H -0.06 0.50 -0.06 -0.55 8.25 8.08 3ktsG1 ILE 121 HA -0.04 0.01 0.48 -0.75 4.18 3.87 3ktsG1 ILE 121 HB -0.07 0.12 0.18 -0.04 1.89 2.09 3ktsG1 ILE 121 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 3ktsG1 ILE 121 HG13 -0.07 0.03 0.03 -0.04 1.21 1.16 3ktsG1 ILE 121 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.76 3ktsG1 ILE 121 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 3ktsG1 GLN 122 H -0.05 0.62 -0.08 -0.55 8.47 8.41 3ktsG1 GLN 122 HA -0.02 0.03 0.37 -0.75 4.36 3.98 3ktsG1 GLN 122 HB2 -0.03 0.03 0.19 -0.04 2.15 2.30 3ktsG1 GLN 122 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.90 3ktsG1 GLN 122 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 3ktsG1 GLN 122 HG3 -0.04 0.05 0.03 -0.04 2.39 2.39 3ktsG1 GLN 122 HE21 -0.03 -0.05 -0.06 -0.04 6.97 6.79 3ktsG1 GLN 122 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 3ktsG1 LYS 123 H -0.03 0.33 -0.28 -0.55 8.42 7.89 3ktsG1 LYS 123 HA -0.02 0.03 0.43 -0.75 4.32 4.01 3ktsG1 LYS 123 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 3ktsG1 LYS 123 HB3 -0.02 0.00 0.18 -0.04 1.79 1.91 3ktsG1 LYS 123 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.33 3ktsG1 LYS 123 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 3ktsG1 LYS 123 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 3ktsG1 LYS 123 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 3ktsG1 LYS 123 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3ktsG1 LYS 123 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3ktsG1 VAL 124 H -0.02 0.45 -0.08 -0.55 8.24 8.03 3ktsG1 VAL 124 HA -0.02 0.12 0.43 -0.75 4.13 3.90 3ktsG1 VAL 124 HB -0.02 -0.05 0.07 -0.04 2.12 2.08 3ktsG1 VAL 124 HG13 -0.02 -0.05 0.00 -0.04 0.97 0.86 3ktsG1 VAL 124 HG23 -0.03 0.05 -0.08 -0.04 0.95 0.85 3ktsG1 GLN 125 H -0.02 0.39 -0.18 -0.55 8.47 8.11 3ktsG1 GLN 125 HA -0.02 0.08 0.35 -0.75 4.36 4.02 3ktsG1 GLN 125 HB2 -0.01 0.03 -0.10 -0.04 2.15 2.02 3ktsG1 GLN 125 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 3ktsG1 GLN 125 HG2 -0.01 0.12 -0.20 -0.04 2.40 2.27 3ktsG1 GLN 125 HG3 -0.01 -0.08 -0.04 -0.04 2.39 2.22 3ktsG1 GLN 125 HE21 -0.01 -0.18 0.06 -0.04 6.97 6.80 3ktsG1 GLN 125 HE22 -0.01 0.70 0.17 -0.04 7.69 8.50 3ktsG1 PRO 126 HA -0.02 0.08 0.49 -0.51 4.44 4.48 3ktsG1 PRO 126 HB2 -0.02 0.15 0.16 -0.04 2.28 2.53 3ktsG1 PRO 126 HB3 -0.02 -0.10 0.05 -0.04 2.02 1.91 3ktsG1 PRO 126 HG2 -0.02 0.04 -0.07 -0.04 2.03 1.93 3ktsG1 PRO 126 HG3 -0.03 -0.05 0.02 -0.04 2.03 1.93 3ktsG1 PRO 126 HD2 -0.02 0.12 0.16 -0.04 3.68 3.90 3ktsG1 PRO 126 HD3 -0.03 0.04 0.08 -0.04 3.65 3.71 3ktsG1 ASP 127 H -0.01 0.23 0.36 -0.55 8.40 8.44 3ktsG1 ASP 127 HA -0.02 0.14 0.62 -0.75 4.63 4.62 3ktsG1 ASP 127 HB2 -0.01 -0.07 0.15 -0.04 2.71 2.75 3ktsG1 ASP 127 HB3 -0.03 0.04 0.14 -0.04 2.70 2.81 3ktsG1 CYS 128 H -0.00 0.26 0.04 -0.55 8.50 8.25 3ktsG1 CYS 128 HA 0.02 0.28 0.57 -0.75 4.58 4.70 3ktsG1 CYS 128 HB2 0.07 0.12 -0.38 -0.04 2.97 2.74 3ktsG1 CYS 128 HB3 0.06 -0.14 -0.18 -0.04 2.97 2.67 3ktsG1 ILE 129 H 0.01 0.55 0.14 -0.55 8.25 8.41 3ktsG1 ILE 129 HA -0.02 0.09 1.04 -0.75 4.18 4.54 3ktsG1 ILE 129 HB -0.02 0.01 -0.12 -0.04 1.89 1.72 3ktsG1 ILE 129 HG12 -0.01 -0.08 -0.46 -0.04 1.49 0.90 3ktsG1 ILE 129 HG13 -0.04 0.07 -0.14 -0.04 1.21 1.06 3ktsG1 ILE 129 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 3ktsG1 ILE 129 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 3ktsG1 GLU 130 H -0.03 0.27 -0.03 -0.55 8.60 8.26 3ktsG1 GLU 130 HA -0.01 0.15 0.76 -0.75 4.29 4.44 3ktsG1 GLU 130 HB2 -0.02 -0.02 -0.11 -0.04 2.09 1.90 3ktsG1 GLU 130 HB3 -0.01 -0.12 -0.03 -0.04 1.99 1.80 3ktsG1 GLU 130 HG2 0.04 0.10 -0.31 -0.04 2.34 2.13 3ktsG1 GLU 130 HG3 -0.00 0.01 -0.19 -0.04 2.34 2.12 3ktsG1 LEU 131 H 0.02 0.96 0.44 -0.55 8.37 9.24 3ktsG1 LEU 131 HA 0.03 0.16 0.90 -0.75 4.35 4.68 3ktsG1 LEU 131 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 3ktsG1 LEU 131 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 3ktsG1 LEU 131 HG 0.07 -0.01 -0.08 -0.04 1.64 1.58 3ktsG1 LEU 131 HD13 0.08 0.00 -0.10 -0.04 0.93 0.87 3ktsG1 LEU 131 HD23 0.06 -0.02 -0.26 -0.04 0.89 0.63 3ktsG1 LEU 132 H 0.12 0.67 0.40 -0.55 8.37 9.02 3ktsG1 LEU 132 HA 0.10 0.22 0.92 -0.75 4.35 4.84 3ktsG1 LEU 132 HB2 0.40 -0.00 0.03 -0.04 1.64 2.02 3ktsG1 LEU 132 HB3 0.17 -0.08 0.00 -0.04 1.64 1.70 3ktsG1 LEU 132 HG 0.11 0.15 -0.31 -0.04 1.64 1.55 3ktsG1 LEU 132 HD13 0.19 0.00 -0.33 -0.04 0.93 0.74 3ktsG1 LEU 132 HD23 0.14 -0.04 -0.24 -0.04 0.89 0.70 3ktsG1 PRO 133 HA 0.07 0.24 0.58 -0.51 4.44 4.82 3ktsG1 PRO 133 HB2 0.03 -0.05 -0.01 -0.04 2.28 2.20 3ktsG1 PRO 133 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 3ktsG1 PRO 133 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 3ktsG1 PRO 133 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 3ktsG1 PRO 133 HD2 0.07 0.13 0.47 -0.04 3.68 4.31 3ktsG1 PRO 133 HD3 0.06 0.08 0.18 -0.04 3.65 3.93 3ktsG1 GLY 134 H 0.04 0.44 0.07 -0.55 8.43 8.44 3ktsG1 GLY 134 HA2 0.03 0.19 0.64 -0.51 4.01 4.36 3ktsG1 GLY 134 HA3 0.03 -0.03 0.26 -0.51 4.01 3.76 3ktsG1 ILE 135 H 0.02 0.11 -0.45 -0.55 8.25 7.38 3ktsG1 ILE 135 HA 0.01 0.25 0.90 -0.75 4.18 4.58 3ktsG1 ILE 135 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 3ktsG1 ILE 135 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.37 3ktsG1 ILE 135 HG13 0.01 0.04 -0.11 -0.04 1.21 1.10 3ktsG1 ILE 135 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3ktsG1 ILE 135 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 3ktsG1 ILE 136 H 0.02 0.24 -0.31 -0.55 8.25 7.64 3ktsG1 ILE 136 HA 0.00 0.22 0.61 -0.75 4.18 4.26 3ktsG1 ILE 136 HB 0.01 0.00 0.18 -0.04 1.89 2.04 3ktsG1 ILE 136 HG12 0.00 0.06 -0.05 -0.04 1.49 1.47 3ktsG1 ILE 136 HG13 0.01 -0.15 -0.33 -0.04 1.21 0.70 3ktsG1 ILE 136 HG23 -0.01 -0.04 0.03 -0.04 0.93 0.88 3ktsG1 ILE 136 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 3ktsG1 PRO 137 HA 0.01 0.13 0.31 -0.51 4.44 4.38 3ktsG1 PRO 137 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 3ktsG1 PRO 137 HB3 0.00 0.14 -0.18 -0.04 2.02 1.94 3ktsG1 PRO 137 HG2 0.00 0.04 -0.05 -0.04 2.03 1.99 3ktsG1 PRO 137 HG3 0.00 0.09 -0.08 -0.04 2.03 2.00 3ktsG1 PRO 137 HD2 0.00 0.09 0.04 -0.04 3.68 3.77 3ktsG1 PRO 137 HD3 0.00 0.20 -0.42 -0.04 3.65 3.39 3ktsG1 GLU 138 H -0.00 0.08 -0.27 -0.55 8.60 7.87 3ktsG1 GLU 138 HA 0.00 0.18 0.49 -0.75 4.29 4.21 3ktsG1 GLU 138 HB2 -0.01 0.01 0.06 -0.04 2.09 2.12 3ktsG1 GLU 138 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 3ktsG1 GLU 138 HG2 -0.01 0.00 -0.11 -0.04 2.34 2.18 3ktsG1 GLU 138 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 3ktsG1 GLN 139 H -0.00 0.14 -0.15 -0.55 8.47 7.91 3ktsG1 GLN 139 HA -0.02 0.05 0.36 -0.75 4.36 3.99 3ktsG1 GLN 139 HB2 0.00 0.13 0.06 -0.04 2.15 2.30 3ktsG1 GLN 139 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 3ktsG1 GLN 139 HG2 -0.04 -0.08 0.01 -0.04 2.40 2.25 3ktsG1 GLN 139 HG3 -0.04 0.03 -0.00 -0.04 2.39 2.33 3ktsG1 GLN 139 HE21 -0.15 0.01 -0.04 -0.04 6.97 6.75 3ktsG1 GLN 139 HE22 -0.08 -0.01 -0.04 -0.04 7.69 7.52 3ktsG1 VAL 140 H 0.02 0.19 -0.46 -0.55 8.24 7.44 3ktsG1 VAL 140 HA 0.04 0.06 0.53 -0.75 4.13 4.01 3ktsG1 VAL 140 HB 0.02 0.16 0.08 -0.04 2.12 2.34 3ktsG1 VAL 140 HG13 0.02 0.06 -0.24 -0.04 0.97 0.76 3ktsG1 VAL 140 HG23 0.03 0.01 -0.05 -0.04 0.95 0.89 3ktsG1 GLN 141 H 0.02 0.25 -0.10 -0.55 8.47 8.10 3ktsG1 GLN 141 HA 0.02 0.22 0.52 -0.75 4.36 4.37 3ktsG1 GLN 141 HB2 0.01 0.05 0.25 -0.04 2.15 2.43 3ktsG1 GLN 141 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 3ktsG1 GLN 141 HG2 0.01 -0.08 -0.02 -0.04 2.40 2.27 3ktsG1 GLN 141 HG3 0.01 0.10 0.10 -0.04 2.39 2.56 3ktsG1 GLN 141 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 3ktsG1 GLN 141 HE22 0.01 0.10 -0.06 -0.04 7.69 7.70 3ktsG1 LYS 142 H 0.02 0.39 -0.12 -0.55 8.42 8.15 3ktsG1 LYS 142 HA 0.03 0.05 0.44 -0.75 4.32 4.09 3ktsG1 LYS 142 HB2 0.02 0.06 0.10 -0.04 1.87 2.01 3ktsG1 LYS 142 HB3 0.07 -0.03 -0.06 -0.04 1.79 1.73 3ktsG1 LYS 142 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 3ktsG1 LYS 142 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 3ktsG1 LYS 142 HD2 -0.05 -0.08 -0.15 -0.04 1.69 1.37 3ktsG1 LYS 142 HD3 -0.11 -0.01 -0.04 -0.04 1.68 1.48 3ktsG1 LYS 142 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 3ktsG1 LYS 142 HE3 -0.06 -0.06 -0.07 -0.04 2.99 2.76 3ktsG1 MET 143 H 0.07 0.30 -0.45 -0.55 8.47 7.84 3ktsG1 MET 143 HA 0.10 -0.00 0.49 -0.75 4.52 4.34 3ktsG1 MET 143 HB2 0.08 0.14 0.17 -0.04 2.15 2.50 3ktsG1 MET 143 HB3 0.05 0.04 -0.04 -0.04 2.03 2.04 3ktsG1 MET 143 HG2 0.25 -0.07 -0.03 -0.04 2.63 2.73 3ktsG1 MET 143 HG3 0.18 -0.01 -0.00 -0.04 2.56 2.68 3ktsG1 MET 143 HE3 -0.06 -0.01 0.05 -0.04 2.10 2.05 3ktsG1 THR 144 H 0.04 0.38 -0.07 -0.55 8.28 8.08 3ktsG1 THR 144 HA 0.04 0.22 0.61 -0.75 4.39 4.51 3ktsG1 THR 144 HB 0.03 -0.03 0.01 -0.04 4.32 4.28 3ktsG1 THR 144 HG23 0.05 0.01 0.06 -0.04 1.22 1.31 3ktsG1 GLN 145 H 0.02 0.21 -0.45 -0.55 8.47 7.71 3ktsG1 GLN 145 HA -0.02 0.16 0.71 -0.75 4.36 4.46 3ktsG1 GLN 145 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 3ktsG1 GLN 145 HB3 -0.00 -0.09 0.11 -0.04 2.02 2.00 3ktsG1 GLN 145 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 3ktsG1 GLN 145 HG3 -0.00 0.04 -0.13 -0.04 2.39 2.25 3ktsG1 GLN 145 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.83 3ktsG1 GLN 145 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 3ktsG1 LYS 146 H 0.02 0.19 -0.36 -0.55 8.42 7.72 3ktsG1 LYS 146 HA 0.01 0.09 0.86 -0.75 4.32 4.52 3ktsG1 LYS 146 HB2 0.00 -0.03 0.19 -0.04 1.87 1.99 3ktsG1 LYS 146 HB3 0.00 -0.10 0.06 -0.04 1.79 1.71 3ktsG1 LYS 146 HG2 0.05 0.12 0.01 -0.04 1.46 1.59 3ktsG1 LYS 146 HG3 0.07 -0.04 0.12 -0.04 1.46 1.57 3ktsG1 LYS 146 HD2 0.16 -0.09 -0.05 -0.04 1.69 1.67 3ktsG1 LYS 146 HD3 0.03 -0.06 0.00 -0.04 1.68 1.61 3ktsG1 LYS 146 HE2 0.04 0.09 -0.03 -0.04 2.99 3.04 3ktsG1 LYS 146 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 3ktsG1 LEU 147 H 0.01 0.31 0.13 -0.55 8.37 8.28 3ktsG1 LEU 147 HA 0.01 0.20 0.86 -0.75 4.35 4.67 3ktsG1 LEU 147 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.64 3ktsG1 LEU 147 HB3 0.03 -0.13 0.03 -0.04 1.64 1.53 3ktsG1 LEU 147 HG -0.00 -0.01 -0.10 -0.04 1.64 1.48 3ktsG1 LEU 147 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.82 3ktsG1 LEU 147 HD23 0.02 0.02 0.09 -0.04 0.89 0.97 3ktsG1 HIS 148 H 0.11 0.09 0.11 -0.55 8.41 8.18 3ktsG1 HIS 148 HA 0.00 0.27 0.42 -0.75 4.63 4.57 3ktsG1 HIS 148 HB2 -0.00 -0.05 0.04 -0.04 3.26 3.21 3ktsG1 HIS 148 HB3 -0.00 0.01 0.00 -0.04 3.20 3.17 3ktsG1 HIS 148 HD2 0.00 0.07 0.08 -0.04 6.97 7.08 3ktsG1 HIS 148 HE1 -0.00 -0.04 0.00 -0.04 7.75 7.66 3ktsG1 ILE 149 H 0.06 -0.09 -0.24 -0.55 8.25 7.44 3ktsG1 ILE 149 HA 0.01 0.16 0.44 -0.75 4.18 4.03 3ktsG1 ILE 149 HB 0.02 -0.06 -0.07 -0.04 1.89 1.74 3ktsG1 ILE 149 HG12 0.02 -0.17 -0.00 -0.04 1.49 1.29 3ktsG1 ILE 149 HG13 -0.00 -0.07 -0.07 -0.04 1.21 1.02 3ktsG1 ILE 149 HG23 0.00 0.08 -0.34 -0.04 0.93 0.63 3ktsG1 ILE 149 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 3ktsG1 PRO 150 HA 0.04 0.05 0.62 -0.51 4.44 4.64 3ktsG1 PRO 150 HB2 0.05 -0.09 0.12 -0.04 2.28 2.31 3ktsG1 PRO 150 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 3ktsG1 PRO 150 HG2 -0.02 0.11 0.14 -0.04 2.03 2.21 3ktsG1 PRO 150 HG3 -0.03 0.03 0.16 -0.04 2.03 2.14 3ktsG1 PRO 150 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 3ktsG1 PRO 150 HD3 -0.06 0.33 0.35 -0.04 3.65 4.23 3ktsG1 VAL 151 H 0.04 0.22 0.29 -0.55 8.24 8.23 3ktsG1 VAL 151 HA 0.02 0.21 0.97 -0.75 4.13 4.57 3ktsG1 VAL 151 HB 0.02 -0.07 0.02 -0.04 2.12 2.05 3ktsG1 VAL 151 HG13 0.03 0.06 -0.09 -0.04 0.97 0.93 3ktsG1 VAL 151 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 3ktsG1 ILE 152 H 0.00 0.73 0.31 -0.55 8.25 8.75 3ktsG1 ILE 152 HA -0.03 0.21 0.91 -0.75 4.18 4.52 3ktsG1 ILE 152 HB -0.03 -0.13 0.00 -0.04 1.89 1.68 3ktsG1 ILE 152 HG12 -0.03 -0.00 -0.41 -0.04 1.49 1.00 3ktsG1 ILE 152 HG13 -0.14 -0.04 -0.24 -0.04 1.21 0.76 3ktsG1 ILE 152 HG23 -0.08 0.00 -0.35 -0.04 0.93 0.46 3ktsG1 ILE 152 HD13 -0.20 0.03 -0.14 -0.04 0.88 0.53 3ktsG1 ALA 153 H -0.00 0.36 0.21 -0.55 8.40 8.42 3ktsG1 ALA 153 HA 0.03 0.28 0.93 -0.75 4.34 4.82 3ktsG1 ALA 153 HB3 0.02 -0.00 0.16 -0.04 1.41 1.54 3ktsG1 GLY 154 H 0.05 0.56 0.32 -0.55 8.43 8.81 3ktsG1 GLY 154 HA2 0.05 0.32 0.74 -0.51 4.01 4.60 3ktsG1 GLY 154 HA3 0.06 -0.01 0.28 -0.51 4.01 3.82 3ktsG1 GLY 155 H 0.07 0.29 0.16 -0.55 8.43 8.40 3ktsG1 GLY 155 HA2 0.06 -0.04 0.44 -0.51 4.01 3.95 3ktsG1 GLY 155 HA3 0.06 0.17 0.67 -0.51 4.01 4.39 3ktsG1 LEU 156 H 0.03 0.14 0.14 -0.55 8.37 8.13 3ktsG1 LEU 156 HA 0.00 0.05 0.29 -0.75 4.35 3.93 3ktsG1 LEU 156 HB2 0.01 0.10 -0.20 -0.04 1.64 1.51 3ktsG1 LEU 156 HB3 0.00 0.03 0.16 -0.04 1.64 1.79 3ktsG1 LEU 156 HG 0.01 -0.07 -0.07 -0.04 1.64 1.46 3ktsG1 LEU 156 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 3ktsG1 LEU 156 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 3ktsG1 ILE 157 H 0.03 -0.01 -0.42 -0.55 8.25 7.29 3ktsG1 ILE 157 HA 0.01 0.06 0.44 -0.75 4.18 3.94 3ktsG1 ILE 157 HB 0.04 -0.07 0.01 -0.04 1.89 1.83 3ktsG1 ILE 157 HG12 0.02 0.09 -0.19 -0.04 1.49 1.37 3ktsG1 ILE 157 HG13 0.02 0.03 -0.28 -0.04 1.21 0.94 3ktsG1 ILE 157 HG23 0.02 -0.00 -0.26 -0.04 0.93 0.65 3ktsG1 ILE 157 HD13 0.04 -0.02 -0.21 -0.04 0.88 0.65 3ktsG1 GLU 158 H -0.00 0.08 0.25 -0.55 8.60 8.38 3ktsG1 GLU 158 HA -0.02 0.17 0.91 -0.75 4.29 4.59 3ktsG1 GLU 158 HB2 -0.02 -0.01 0.14 -0.04 2.09 2.16 3ktsG1 GLU 158 HB3 -0.04 0.00 0.02 -0.04 1.99 1.93 3ktsG1 GLU 158 HG2 -0.04 -0.02 -0.08 -0.04 2.34 2.17 3ktsG1 GLU 158 HG3 -0.02 0.14 -0.15 -0.04 2.34 2.27 3ktsG1 THR 159 H -0.00 0.04 0.19 -0.55 8.28 7.96 3ktsG1 THR 159 HA 0.02 0.32 0.97 -0.75 4.39 4.95 3ktsG1 THR 159 HB 0.01 -0.06 0.15 -0.04 4.32 4.37 3ktsG1 THR 159 HG23 -0.02 0.05 -0.07 -0.04 1.22 1.14 3ktsG1 SER 160 H 0.05 0.27 0.15 -0.55 8.46 8.38 3ktsG1 SER 160 HA -0.01 0.13 0.57 -0.75 4.49 4.43 3ktsG1 SER 160 HB2 0.07 0.03 0.07 -0.04 3.95 4.08 3ktsG1 SER 160 HB3 0.03 0.09 0.02 -0.04 3.93 4.03 3ktsG1 GLU 161 H 0.01 0.05 -0.15 -0.55 8.60 7.97 3ktsG1 GLU 161 HA -0.00 0.18 0.57 -0.75 4.29 4.28 3ktsG1 GLU 161 HB2 0.00 -0.06 0.04 -0.04 2.09 2.03 3ktsG1 GLU 161 HB3 0.00 0.10 0.01 -0.04 1.99 2.05 3ktsG1 GLU 161 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 3ktsG1 GLU 161 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 3ktsG1 GLN 162 H -0.00 0.04 -0.25 -0.55 8.47 7.71 3ktsG1 GLN 162 HA -0.00 0.12 0.49 -0.75 4.36 4.21 3ktsG1 GLN 162 HB2 0.00 0.04 0.16 -0.04 2.15 2.31 3ktsG1 GLN 162 HB3 0.00 0.11 0.00 -0.04 2.02 2.10 3ktsG1 GLN 162 HG2 -0.00 0.11 0.07 -0.04 2.40 2.54 3ktsG1 GLN 162 HG3 -0.00 -0.05 0.03 -0.04 2.39 2.33 3ktsG1 GLN 162 HE21 -0.01 0.04 0.08 -0.04 6.97 7.04 3ktsG1 GLN 162 HE22 -0.01 0.07 0.05 -0.04 7.69 7.76 3ktsG1 VAL 163 H -0.02 0.15 -0.27 -0.55 8.24 7.55 3ktsG1 VAL 163 HA -0.02 0.12 0.44 -0.75 4.13 3.92 3ktsG1 VAL 163 HB -0.11 0.09 0.11 -0.04 2.12 2.17 3ktsG1 VAL 163 HG13 -0.09 0.02 -0.16 -0.04 0.97 0.70 3ktsG1 VAL 163 HG23 0.00 0.04 -0.03 -0.04 0.95 0.92 3ktsG1 ASN 164 H -0.06 0.40 -0.20 -0.55 8.53 8.12 3ktsG1 ASN 164 HA -0.06 0.08 0.33 -0.75 4.76 4.36 3ktsG1 ASN 164 HB2 -0.03 0.01 0.19 -0.04 2.88 3.01 3ktsG1 ASN 164 HB3 -0.02 0.01 -0.01 -0.04 2.79 2.73 3ktsG1 ASN 164 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 3ktsG1 ASN 164 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 3ktsG1 GLN 165 H -0.02 0.45 -0.17 -0.55 8.47 8.19 3ktsG1 GLN 165 HA -0.00 0.06 0.43 -0.75 4.36 4.09 3ktsG1 GLN 165 HB2 -0.00 0.04 0.15 -0.04 2.15 2.29 3ktsG1 GLN 165 HB3 -0.00 -0.04 -0.04 -0.04 2.02 1.89 3ktsG1 GLN 165 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 3ktsG1 GLN 165 HG3 -0.00 0.06 0.07 -0.04 2.39 2.48 3ktsG1 GLN 165 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.86 3ktsG1 GLN 165 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3ktsG1 VAL 166 H -0.01 0.34 -0.33 -0.55 8.24 7.70 3ktsG1 VAL 166 HA 0.00 0.04 0.40 -0.75 4.13 3.82 3ktsG1 VAL 166 HB 0.00 0.09 0.13 -0.04 2.12 2.31 3ktsG1 VAL 166 HG13 -0.00 0.03 -0.02 -0.04 0.97 0.94 3ktsG1 VAL 166 HG23 0.01 -0.03 -0.00 -0.04 0.95 0.88 3ktsG1 ILE 167 H -0.01 0.36 -0.17 -0.55 8.25 7.88 3ktsG1 ILE 167 HA 0.00 0.21 0.68 -0.75 4.18 4.32 3ktsG1 ILE 167 HB -0.02 0.01 0.11 -0.04 1.89 1.95 3ktsG1 ILE 167 HG12 0.00 0.27 -0.16 -0.04 1.49 1.56 3ktsG1 ILE 167 HG13 -0.01 -0.08 -0.13 -0.04 1.21 0.94 3ktsG1 ILE 167 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 3ktsG1 ILE 167 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.72 3ktsG1 ALA 168 H -0.00 0.41 -0.13 -0.55 8.40 8.13 3ktsG1 ALA 168 HA 0.01 0.08 0.53 -0.75 4.34 4.20 3ktsG1 ALA 168 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 3ktsG1 SER 169 H 0.01 0.05 -0.72 -0.55 8.46 7.25 3ktsG1 SER 169 HA 0.01 0.09 0.59 -0.75 4.49 4.42 3ktsG1 SER 169 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 3ktsG1 SER 169 HB3 0.01 0.03 0.20 -0.04 3.93 4.14 3ktsG1 GLY 170 H 0.02 0.32 -0.46 -0.55 8.43 7.77 3ktsG1 GLY 170 HA2 0.03 0.02 0.17 -0.51 4.01 3.72 3ktsG1 GLY 170 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 3ktsG1 ALA 171 H 0.02 0.23 0.13 -0.55 8.40 8.24 3ktsG1 ALA 171 HA 0.02 0.14 0.75 -0.75 4.34 4.50 3ktsG1 ALA 171 HB3 0.01 -0.01 0.04 -0.04 1.41 1.40 3ktsG1 ILE 172 H 0.03 0.33 0.34 -0.55 8.25 8.39 3ktsG1 ILE 172 HA 0.04 0.08 0.65 -0.75 4.18 4.19 3ktsG1 ILE 172 HB 0.05 0.01 0.13 -0.04 1.89 2.05 3ktsG1 ILE 172 HG12 0.14 0.07 -0.09 -0.04 1.49 1.58 3ktsG1 ILE 172 HG13 0.07 -0.08 0.13 -0.04 1.21 1.28 3ktsG1 ILE 172 HG23 0.09 0.02 0.04 -0.04 0.93 1.03 3ktsG1 ILE 172 HD13 0.07 -0.00 -0.00 -0.04 0.88 0.91 3ktsG1 ALA 173 H -0.03 0.14 0.14 -0.55 8.40 8.11 3ktsG1 ALA 173 HA -0.02 0.24 0.85 -0.75 4.34 4.66 3ktsG1 ALA 173 HB3 -0.18 -0.00 -0.08 -0.04 1.41 1.10 3ktsG1 VAL 174 H -0.04 0.58 0.32 -0.55 8.24 8.56 3ktsG1 VAL 174 HA -0.01 0.31 0.96 -0.75 4.13 4.64 3ktsG1 VAL 174 HB 0.02 0.04 0.11 -0.04 2.12 2.25 3ktsG1 VAL 174 HG13 0.04 -0.06 -0.22 -0.04 0.97 0.69 3ktsG1 VAL 174 HG23 -0.01 -0.02 -0.14 -0.04 0.95 0.74 3ktsG1 THR 175 H 0.01 0.61 0.33 -0.55 8.28 8.68 3ktsG1 THR 175 HA 0.04 0.46 1.12 -0.75 4.39 5.25 3ktsG1 THR 175 HB 0.06 -0.11 -0.08 -0.04 4.32 4.16 3ktsG1 THR 175 HG23 -0.03 0.05 -0.13 -0.04 1.22 1.07 3ktsG1 THR 176 H 0.19 0.59 0.24 -0.55 8.28 8.76 3ktsG1 THR 176 HA 0.13 -0.08 0.55 -0.75 4.39 4.24 3ktsG1 THR 176 HB 0.11 0.10 -0.17 -0.04 4.32 4.33 3ktsG1 THR 176 HG23 0.31 0.06 -0.16 -0.04 1.22 1.39 3ktsG1 SER 177 H 0.16 0.06 0.14 -0.55 8.46 8.27 3ktsG1 SER 177 HA 0.66 0.35 0.92 -0.75 4.49 5.67 3ktsG1 SER 177 HB2 0.48 0.15 0.13 -0.04 3.95 4.67 3ktsG1 SER 177 HB3 0.29 -0.06 -0.01 -0.04 3.93 4.11 3ktsG1 ASN 178 H -0.01 -0.01 -0.04 -0.55 8.53 7.93 3ktsG1 ASN 178 HA -0.26 0.07 0.66 -0.75 4.76 4.48 3ktsG1 ASN 178 HB2 -0.08 0.03 0.12 -0.04 2.88 2.91 3ktsG1 ASN 178 HB3 -0.12 0.04 0.07 -0.04 2.79 2.74 3ktsG1 ASN 178 HD21 -0.10 0.03 0.06 -0.04 7.03 6.98 3ktsG1 ASN 178 HD22 -0.12 0.02 0.08 -0.04 7.74 7.68 3ktsG1 LYS 179 H -0.44 0.12 0.16 -0.55 8.42 7.71 3ktsG1 LYS 179 HA -1.83 0.17 0.12 -0.75 4.32 2.04 3ktsG1 LYS 179 HB2 -0.38 -0.01 0.14 -0.04 1.87 1.57 3ktsG1 LYS 179 HB3 -0.24 0.02 -0.03 -0.04 1.79 1.49 3ktsG1 LYS 179 HG2 -0.09 0.03 -0.00 -0.04 1.46 1.36 3ktsG1 LYS 179 HG3 -0.55 0.05 -0.00 -0.04 1.46 0.92 3ktsG1 LYS 179 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 3ktsG1 LYS 179 HD3 0.05 0.01 0.01 -0.04 1.68 1.71 3ktsG1 LYS 179 HE2 -0.16 0.05 -0.02 -0.04 2.99 2.82 3ktsG1 LYS 179 HE3 -0.31 0.05 0.05 -0.04 2.99 2.74 3ktsG1 HIS 180 H -0.17 0.01 -0.16 -0.55 8.41 7.55 3ktsG1 HIS 180 HA -0.09 0.13 0.39 -0.75 4.63 4.31 3ktsG1 HIS 180 HB2 -0.09 0.02 0.09 -0.04 3.26 3.24 3ktsG1 HIS 180 HB3 -0.11 -0.03 0.10 -0.04 3.20 3.12 3ktsG1 HIS 180 HD2 -0.02 0.03 0.01 -0.04 6.97 6.94 3ktsG1 HIS 180 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.64 3ktsG1 LEU 181 H -0.03 0.12 -0.22 -0.55 8.37 7.70 3ktsG1 LEU 181 HA -0.07 0.02 0.60 -0.75 4.35 4.14 3ktsG1 LEU 181 HB2 0.11 0.04 0.07 -0.04 1.64 1.82 3ktsG1 LEU 181 HB3 0.10 -0.04 -0.04 -0.04 1.64 1.62 3ktsG1 LEU 181 HG 0.12 -0.03 -0.08 -0.04 1.64 1.61 3ktsG1 LEU 181 HD13 0.01 0.07 -0.16 -0.04 0.93 0.82 3ktsG1 LEU 181 HD23 0.07 -0.04 -0.51 -0.04 0.89 0.37 3ktsG1 TRP 182 H 0.10 0.39 -0.31 -0.55 7.97 7.60 3ktsG1 TRP 182 HA 0.01 0.18 0.71 -0.75 4.62 4.77 3ktsG1 TRP 182 HB2 -0.00 0.17 -0.02 -0.04 3.23 3.34 3ktsG1 TRP 182 HB3 0.01 0.03 -0.06 -0.04 3.23 3.16 3ktsG1 TRP 182 HD1 0.02 0.16 -0.07 -0.04 7.22 7.29 3ktsG1 TRP 182 HE1 0.04 0.01 -0.17 -0.04 10.20 10.04 3ktsG1 TRP 182 HE3 0.02 0.05 -0.09 -0.04 7.59 7.53 3ktsG1 TRP 182 HZ2 0.06 0.04 0.05 -0.04 7.44 7.55 3ktsG1 TRP 182 HZ3 0.04 -0.04 -0.05 -0.04 7.13 7.04 3ktsG1 TRP 182 HH2 0.07 -0.08 -0.03 -0.04 7.19 7.11 3ktsG1 GLU 183 H 0.10 0.17 0.21 -0.55 8.60 8.53 3ktsG1 GLU 183 HA 0.07 0.24 0.82 -0.75 4.29 4.67 3ktsG1 GLU 183 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 3ktsG1 GLU 183 HB3 0.03 0.05 0.15 -0.04 1.99 2.18 3ktsG1 GLU 183 HG2 0.07 0.05 0.01 -0.04 2.34 2.42 3ktsG1 GLU 183 HG3 0.13 0.01 -0.19 -0.04 2.34 2.25 3ktsG1 GLY 184 H 0.01 -0.09 -0.00 -0.55 8.43 7.80 3ktsG1 GLY 184 HA2 -0.04 0.13 0.43 -0.51 4.01 4.02 3ktsG1 GLY 184 HA3 -0.05 -0.09 0.26 -0.51 4.01 3.63 3ktsG1 HIS 185 H 0.14 0.00 -0.24 -0.55 8.41 7.77 3ktsG1 HIS 185 HA 0.02 0.31 0.67 -0.75 4.63 4.87 3ktsG1 HIS 185 HB2 0.04 -0.11 -0.12 -0.04 3.26 3.03 3ktsG1 HIS 185 HB3 0.05 0.03 -0.04 -0.04 3.20 3.19 3ktsG1 HIS 185 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.86 3ktsG1 HIS 185 HE1 0.02 0.04 -0.02 -0.04 7.75 7.74