============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 21 0.840 91.711 37.533 -6.349 -99.200 -91.000 PHE 49 1.000 78.332 37.414 -30.832 -99.200 -91.000 PHE 56 1.000 76.145 45.219 -32.685 -99.200 -91.000 HIS 62 0.900 66.916 37.416 -34.488 -99.200 -91.000 PHE 71 1.000 71.092 22.995 -25.067 -99.200 -91.000 TYR 79 0.840 73.181 43.395 -22.376 -99.200 -91.000 HIS 81 0.900 70.837 39.690 -13.259 -99.200 -91.000 PHE 97 1.000 67.372 29.952 -22.601 -99.200 -91.000 HIS 101 0.900 73.825 33.935 -13.883 -99.200 -91.000 HIS 106 0.900 70.179 32.667 -6.809 -99.200 -91.000 PHE 111 1.000 71.337 44.633 -9.292 -99.200 -91.000 HIS 113 0.900 69.094 37.492 -5.013 -99.200 -91.000 TYR 116 0.840 63.185 40.282 -17.710 -99.200 -91.000 TYR 131 0.840 82.681 21.014 -13.810 -99.200 -91.000 TYR 133 0.840 81.027 29.853 -19.193 -99.200 -91.000 TYR 139 0.840 70.959 18.840 -20.083 -99.200 -91.000 TYR 143 0.840 67.619 19.244 -25.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kipT1 GLN -1 HA -0.01 -0.11 0.11 -0.75 4.36 3.60 3kipT1 GLN -1 HB2 0.00 0.10 0.08 -0.04 2.15 2.29 3kipT1 GLN -1 HB3 -0.01 -0.20 0.15 -0.04 2.02 1.93 3kipT1 GLN -1 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.40 3kipT1 GLN -1 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.36 3kipT1 GLN -1 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.91 3kipT1 GLN -1 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 3kipT1 LEU 0 H -0.01 -0.02 0.04 -0.55 8.37 7.83 3kipT1 LEU 0 HA -0.01 0.21 0.37 -0.75 4.35 4.18 3kipT1 LEU 0 HB2 -0.00 0.06 -0.10 -0.04 1.64 1.56 3kipT1 LEU 0 HB3 -0.02 0.03 -0.05 -0.04 1.64 1.56 3kipT1 LEU 0 HG -0.02 -0.13 0.07 -0.04 1.64 1.52 3kipT1 LEU 0 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 3kipT1 LEU 0 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.80 3kipT1 VAL 1 H 0.05 0.16 0.09 -0.55 8.24 7.99 3kipT1 VAL 1 HA 0.07 0.08 0.57 -0.75 4.13 4.09 3kipT1 VAL 1 HB 0.16 0.13 0.16 -0.04 2.12 2.52 3kipT1 VAL 1 HG13 0.11 -0.08 -0.31 -0.04 0.97 0.64 3kipT1 VAL 1 HG23 0.21 0.03 -0.01 -0.04 0.95 1.14 3kipT1 LYS 2 H 0.05 0.05 0.21 -0.55 8.42 8.18 3kipT1 LYS 2 HA 0.02 0.18 0.83 -0.75 4.32 4.59 3kipT1 LYS 2 HB2 0.03 -0.04 0.11 -0.04 1.87 1.92 3kipT1 LYS 2 HB3 0.02 0.24 0.08 -0.04 1.79 2.09 3kipT1 LYS 2 HG2 0.03 0.01 -0.05 -0.04 1.46 1.41 3kipT1 LYS 2 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 3kipT1 LYS 2 HD2 0.01 0.13 -0.09 -0.04 1.69 1.71 3kipT1 LYS 2 HD3 0.01 0.03 -0.21 -0.04 1.68 1.47 3kipT1 LYS 2 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3kipT1 LYS 2 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3kipT1 LYS 3 H 0.06 0.06 0.19 -0.55 8.42 8.17 3kipT1 LYS 3 HA 0.04 0.20 0.95 -0.75 4.32 4.76 3kipT1 LYS 3 HB2 0.03 0.05 -0.01 -0.04 1.87 1.90 3kipT1 LYS 3 HB3 0.04 0.03 0.21 -0.04 1.79 2.03 3kipT1 LYS 3 HG2 0.03 -0.08 -0.20 -0.04 1.46 1.17 3kipT1 LYS 3 HG3 0.03 -0.02 -0.07 -0.04 1.46 1.36 3kipT1 LYS 3 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 3kipT1 LYS 3 HD3 0.02 0.16 -0.24 -0.04 1.68 1.58 3kipT1 LYS 3 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 3kipT1 LYS 3 HE3 0.02 -0.09 -0.09 -0.04 2.99 2.79 3kipT1 VAL 4 H 0.05 0.64 0.32 -0.55 8.24 8.70 3kipT1 VAL 4 HA 0.12 0.19 1.00 -0.75 4.13 4.69 3kipT1 VAL 4 HB 0.04 0.06 0.12 -0.04 2.12 2.31 3kipT1 VAL 4 HG13 0.10 -0.03 -0.28 -0.04 0.97 0.73 3kipT1 VAL 4 HG23 0.04 -0.00 -0.30 -0.04 0.95 0.65 3kipT1 LEU 5 H 0.12 0.70 0.38 -0.55 8.37 9.02 3kipT1 LEU 5 HA 0.06 0.28 1.15 -0.75 4.35 5.09 3kipT1 LEU 5 HB2 0.04 0.01 -0.06 -0.04 1.64 1.60 3kipT1 LEU 5 HB3 0.06 0.01 0.12 -0.04 1.64 1.79 3kipT1 LEU 5 HG 0.07 -0.06 -0.56 -0.04 1.64 1.05 3kipT1 LEU 5 HD13 0.06 0.04 -0.28 -0.04 0.93 0.71 3kipT1 LEU 5 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.64 3kipT1 LEU 6 H 0.07 0.53 0.28 -0.55 8.37 8.70 3kipT1 LEU 6 HA 0.11 0.33 1.00 -0.75 4.35 5.04 3kipT1 LEU 6 HB2 0.05 0.01 0.06 -0.04 1.64 1.73 3kipT1 LEU 6 HB3 0.03 -0.02 0.18 -0.04 1.64 1.79 3kipT1 LEU 6 HG 0.01 -0.06 -0.30 -0.04 1.64 1.25 3kipT1 LEU 6 HD13 0.12 0.05 -0.04 -0.04 0.93 1.01 3kipT1 LEU 6 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.58 3kipT1 ILE 7 H 0.11 0.63 0.44 -0.55 8.25 8.88 3kipT1 ILE 7 HA 0.17 0.29 1.15 -0.75 4.18 5.04 3kipT1 ILE 7 HB 0.09 -0.08 0.08 -0.04 1.89 1.93 3kipT1 ILE 7 HG12 0.17 -0.01 -0.14 -0.04 1.49 1.47 3kipT1 ILE 7 HG13 0.10 0.05 -0.44 -0.04 1.21 0.88 3kipT1 ILE 7 HG23 0.17 -0.04 -0.27 -0.04 0.93 0.76 3kipT1 ILE 7 HD13 0.02 0.00 -0.14 -0.04 0.88 0.72 3kipT1 ASN 8 H 0.05 0.89 0.46 -0.55 8.53 9.39 3kipT1 ASN 8 HA 0.06 0.22 1.03 -0.75 4.76 5.31 3kipT1 ASN 8 HB2 -0.04 0.02 0.15 -0.04 2.88 2.98 3kipT1 ASN 8 HB3 -0.01 -0.04 0.09 -0.04 2.79 2.79 3kipT1 ASN 8 HD21 -0.25 -0.01 -0.12 -0.04 7.03 6.61 3kipT1 ASN 8 HD22 -0.09 0.04 -0.15 -0.04 7.74 7.50 3kipT1 GLY 9 H 0.00 0.48 0.27 -0.55 8.43 8.64 3kipT1 GLY 9 HA2 0.01 0.20 0.66 -0.51 4.01 4.37 3kipT1 GLY 9 HA3 -0.05 0.01 0.31 -0.51 4.01 3.77 3kipT1 PRO 10 HA -0.14 -0.01 0.36 -0.51 4.44 4.14 3kipT1 PRO 10 HB2 -0.26 -0.07 0.07 -0.04 2.28 1.98 3kipT1 PRO 10 HB3 -0.29 0.11 0.20 -0.04 2.02 2.00 3kipT1 PRO 10 HG2 -1.05 -0.11 0.19 -0.04 2.03 1.02 3kipT1 PRO 10 HG3 -1.46 0.18 0.18 -0.04 2.03 0.89 3kipT1 PRO 10 HD2 -0.33 0.14 0.12 -0.04 3.68 3.57 3kipT1 PRO 10 HD3 -0.41 0.17 0.25 -0.04 3.65 3.62 3kipT1 ASN 11 H -0.07 0.14 0.13 -0.55 8.53 8.19 3kipT1 ASN 11 HA -0.03 0.03 0.44 -0.75 4.76 4.44 3kipT1 ASN 11 HB2 -0.04 0.18 -0.13 -0.04 2.88 2.85 3kipT1 ASN 11 HB3 -0.02 0.02 0.07 -0.04 2.79 2.82 3kipT1 ASN 11 HD21 -0.05 0.05 -0.02 -0.04 7.03 6.97 3kipT1 ASN 11 HD22 -0.06 -0.03 -0.13 -0.04 7.74 7.48 3kipT1 LEU 12 H -0.04 0.60 -0.50 -0.55 8.37 7.89 3kipT1 LEU 12 HA 0.00 0.04 0.35 -0.75 4.35 3.98 3kipT1 LEU 12 HB2 -0.03 0.22 0.02 -0.04 1.64 1.82 3kipT1 LEU 12 HB3 0.00 -0.03 0.05 -0.04 1.64 1.62 3kipT1 LEU 12 HG -0.00 0.06 0.04 -0.04 1.64 1.70 3kipT1 LEU 12 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 3kipT1 LEU 12 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 3kipT1 ASN 13 H -0.04 0.08 -0.33 -0.55 8.53 7.69 3kipT1 ASN 13 HA -0.04 0.01 0.53 -0.75 4.76 4.51 3kipT1 ASN 13 HB2 -0.03 0.06 -0.03 -0.04 2.88 2.84 3kipT1 ASN 13 HB3 -0.05 0.00 0.03 -0.04 2.79 2.73 3kipT1 ASN 13 HD21 -0.02 -0.04 -0.06 -0.04 7.03 6.86 3kipT1 ASN 13 HD22 -0.02 0.07 -0.13 -0.04 7.74 7.61 3kipT1 LEU 14 H -0.02 0.64 -0.35 -0.55 8.37 8.09 3kipT1 LEU 14 HA -0.02 0.13 0.37 -0.75 4.35 4.08 3kipT1 LEU 14 HB2 -0.01 0.12 0.09 -0.04 1.64 1.80 3kipT1 LEU 14 HB3 -0.01 -0.09 0.11 -0.04 1.64 1.61 3kipT1 LEU 14 HG -0.02 -0.11 -0.02 -0.04 1.64 1.45 3kipT1 LEU 14 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 3kipT1 LEU 14 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3kipT1 LEU 15 H -0.01 0.32 -0.29 -0.55 8.37 7.85 3kipT1 LEU 15 HA 0.00 -0.01 0.60 -0.75 4.35 4.19 3kipT1 LEU 15 HB2 0.03 0.10 0.11 -0.04 1.64 1.83 3kipT1 LEU 15 HB3 0.03 -0.09 0.06 -0.04 1.64 1.59 3kipT1 LEU 15 HG 0.02 0.12 -0.10 -0.04 1.64 1.63 3kipT1 LEU 15 HD13 0.07 -0.04 0.01 -0.04 0.93 0.93 3kipT1 LEU 15 HD23 0.00 -0.11 0.17 -0.04 0.89 0.91 3kipT1 GLY 16 H -0.01 0.23 -0.24 -0.55 8.43 7.86 3kipT1 GLY 16 HA2 -0.01 -0.03 0.44 -0.51 4.01 3.91 3kipT1 GLY 16 HA3 -0.01 0.17 0.10 -0.51 4.01 3.75 3kipT1 THR 17 H -0.02 0.29 0.14 -0.55 8.28 8.15 3kipT1 THR 17 HA -0.04 0.25 0.91 -0.75 4.39 4.75 3kipT1 THR 17 HB -0.02 -0.05 0.02 -0.04 4.32 4.22 3kipT1 THR 17 HG23 -0.02 -0.01 0.07 -0.04 1.22 1.22 3kipT1 ARG 18 H -0.05 -0.01 -0.15 -0.55 8.46 7.70 3kipT1 ARG 18 HA -0.05 0.42 1.08 -0.75 4.34 5.04 3kipT1 ARG 18 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.85 3kipT1 ARG 18 HB3 -0.02 0.03 0.15 -0.04 1.80 1.92 3kipT1 ARG 18 HG2 -0.00 0.02 0.06 -0.04 1.67 1.70 3kipT1 ARG 18 HG3 -0.01 0.05 0.05 -0.04 1.67 1.72 3kipT1 ARG 18 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 3kipT1 ARG 18 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3kipT1 TYR 23 HA 0.01 -0.06 1.07 -0.75 4.56 4.83 3kipT1 TYR 23 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 3kipT1 TYR 23 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 3kipT1 TYR 23 HD2 0.01 -0.02 -0.26 -0.04 7.15 6.84 3kipT1 TYR 23 HE2 0.00 0.00 -0.05 -0.04 6.85 6.76 3kipT1 GLY 24 H 0.12 0.14 0.19 -0.55 8.43 8.34 3kipT1 GLY 24 HA2 0.03 0.18 0.82 -0.51 4.01 4.53 3kipT1 GLY 24 HA3 0.08 -0.04 0.34 -0.51 4.01 3.89 3kipT1 THR 25 H -0.00 0.14 0.12 -0.55 8.28 7.98 3kipT1 THR 25 HA -0.03 0.21 -0.05 -0.75 4.39 3.76 3kipT1 THR 25 HB -0.03 0.09 0.12 -0.04 4.32 4.46 3kipT1 THR 25 HG23 -0.03 0.02 0.08 -0.04 1.22 1.24 3kipT1 THR 26 H 0.02 0.28 -0.36 -0.55 8.28 7.67 3kipT1 THR 26 HA 0.01 -0.01 0.35 -0.75 4.39 3.98 3kipT1 THR 26 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 3kipT1 THR 26 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 3kipT1 SER 27 H -0.00 0.04 0.23 -0.55 8.46 8.18 3kipT1 SER 27 HA -0.01 0.52 0.41 -0.75 4.49 4.66 3kipT1 SER 27 HB2 -0.02 0.11 0.24 -0.04 3.95 4.24 3kipT1 SER 27 HB3 -0.01 0.18 0.14 -0.04 3.93 4.20 3kipT1 LEU 28 H -0.03 0.43 0.23 -0.55 8.37 8.46 3kipT1 LEU 28 HA -0.06 0.05 0.45 -0.75 4.35 4.04 3kipT1 LEU 28 HB2 -0.04 0.23 0.10 -0.04 1.64 1.89 3kipT1 LEU 28 HB3 -0.04 0.05 0.18 -0.04 1.64 1.79 3kipT1 LEU 28 HG -0.07 -0.02 -0.35 -0.04 1.64 1.15 3kipT1 LEU 28 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3kipT1 LEU 28 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.64 3kipT1 SER 29 H -0.03 0.14 -0.15 -0.55 8.46 7.87 3kipT1 SER 29 HA -0.04 0.12 0.42 -0.75 4.49 4.23 3kipT1 SER 29 HB2 -0.03 0.06 0.06 -0.04 3.95 4.00 3kipT1 SER 29 HB3 -0.03 0.01 0.11 -0.04 3.93 3.98 3kipT1 ASP 30 H -0.03 0.10 -0.33 -0.55 8.40 7.59 3kipT1 ASP 30 HA -0.02 0.10 0.45 -0.75 4.63 4.40 3kipT1 ASP 30 HB2 -0.01 0.16 0.07 -0.04 2.71 2.89 3kipT1 ASP 30 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.66 3kipT1 ILE 31 H -0.07 0.34 -0.28 -0.55 8.25 7.69 3kipT1 ILE 31 HA -0.07 0.05 0.44 -0.75 4.18 3.84 3kipT1 ILE 31 HB -0.22 0.11 0.12 -0.04 1.89 1.86 3kipT1 ILE 31 HG12 -0.03 -0.04 -0.03 -0.04 1.49 1.35 3kipT1 ILE 31 HG13 -0.05 0.17 0.01 -0.04 1.21 1.29 3kipT1 ILE 31 HG23 -0.67 -0.00 -0.14 -0.04 0.93 0.07 3kipT1 ILE 31 HD13 -0.07 -0.02 -0.05 -0.04 0.88 0.70 3kipT1 GLU 32 H -0.10 0.56 -0.09 -0.55 8.60 8.42 3kipT1 GLU 32 HA -0.08 0.01 0.34 -0.75 4.29 3.80 3kipT1 GLU 32 HB2 -0.05 0.06 0.18 -0.04 2.09 2.23 3kipT1 GLU 32 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.91 3kipT1 GLU 32 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.16 3kipT1 GLU 32 HG3 -0.10 0.02 -0.02 -0.04 2.34 2.21 3kipT1 GLN 33 H -0.04 0.44 -0.32 -0.55 8.47 8.01 3kipT1 GLN 33 HA -0.01 0.06 0.31 -0.75 4.36 3.96 3kipT1 GLN 33 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 3kipT1 GLN 33 HB3 -0.01 -0.01 0.00 -0.04 2.02 1.96 3kipT1 GLN 33 HG2 -0.02 0.02 0.03 -0.04 2.40 2.39 3kipT1 GLN 33 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.29 3kipT1 GLN 33 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 3kipT1 GLN 33 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 3kipT1 ALA 34 H -0.02 0.51 -0.09 -0.55 8.40 8.25 3kipT1 ALA 34 HA 0.01 0.02 0.35 -0.75 4.34 3.97 3kipT1 ALA 34 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 3kipT1 ALA 35 H -0.03 0.57 -0.22 -0.55 8.40 8.17 3kipT1 ALA 35 HA 0.01 0.02 0.38 -0.75 4.34 4.00 3kipT1 ALA 35 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3kipT1 ILE 36 H -0.01 0.53 -0.04 -0.55 8.25 8.18 3kipT1 ILE 36 HA 0.01 0.01 0.54 -0.75 4.18 3.98 3kipT1 ILE 36 HB -0.00 0.16 0.21 -0.04 1.89 2.22 3kipT1 ILE 36 HG12 0.01 0.02 0.14 -0.04 1.49 1.61 3kipT1 ILE 36 HG13 0.01 0.00 0.09 -0.04 1.21 1.27 3kipT1 ILE 36 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.75 3kipT1 ILE 36 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 3kipT1 GLU 37 H 0.00 0.46 -0.33 -0.55 8.60 8.19 3kipT1 GLU 37 HA 0.01 -0.02 0.34 -0.75 4.29 3.87 3kipT1 GLU 37 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 3kipT1 GLU 37 HB3 0.01 0.16 0.14 -0.04 1.99 2.25 3kipT1 GLU 37 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 3kipT1 GLU 37 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 3kipT1 GLN 38 H 0.01 0.36 -0.34 -0.55 8.47 7.95 3kipT1 GLN 38 HA 0.02 0.02 0.41 -0.75 4.36 4.05 3kipT1 GLN 38 HB2 0.02 0.11 0.10 -0.04 2.15 2.34 3kipT1 GLN 38 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 3kipT1 GLN 38 HG2 0.02 0.05 -0.11 -0.04 2.40 2.32 3kipT1 GLN 38 HG3 0.03 -0.06 -0.03 -0.04 2.39 2.29 3kipT1 GLN 38 HE21 0.00 0.14 -0.02 -0.04 6.97 7.05 3kipT1 GLN 38 HE22 0.01 0.03 -0.16 -0.04 7.69 7.54 3kipT1 ALA 39 H 0.01 0.27 -0.26 -0.55 8.40 7.87 3kipT1 ALA 39 HA 0.01 0.10 0.34 -0.75 4.34 4.04 3kipT1 ALA 39 HB3 0.01 0.03 -0.17 -0.04 1.41 1.24 3kipT1 LYS 40 H 0.01 0.42 -0.01 -0.55 8.42 8.29 3kipT1 LYS 40 HA 0.01 0.04 0.39 -0.75 4.32 4.01 3kipT1 LYS 40 HB2 0.01 0.09 0.17 -0.04 1.87 2.10 3kipT1 LYS 40 HB3 0.01 0.05 0.04 -0.04 1.79 1.84 3kipT1 LYS 40 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 3kipT1 LYS 40 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 3kipT1 LYS 40 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 3kipT1 LYS 40 HD3 0.01 0.06 0.08 -0.04 1.68 1.79 3kipT1 LYS 40 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 3kipT1 LYS 40 HE3 0.01 0.20 -0.02 -0.04 2.99 3.14 3kipT1 LEU 41 H 0.01 0.42 -0.46 -0.55 8.37 7.79 3kipT1 LEU 41 HA 0.01 -0.04 0.34 -0.75 4.35 3.90 3kipT1 LEU 41 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 3kipT1 LEU 41 HB3 0.01 -0.05 0.23 -0.04 1.64 1.78 3kipT1 LEU 41 HG 0.01 -0.05 0.02 -0.04 1.64 1.58 3kipT1 LEU 41 HD13 0.01 0.04 0.00 -0.04 0.93 0.94 3kipT1 LEU 41 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 3kipT1 LYS 42 H 0.01 0.50 -0.54 -0.55 8.42 7.83 3kipT1 LYS 42 HA 0.00 0.15 0.81 -0.75 4.32 4.52 3kipT1 LYS 42 HB2 0.00 -0.05 -0.04 -0.04 1.87 1.74 3kipT1 LYS 42 HB3 0.00 -0.07 0.15 -0.04 1.79 1.84 3kipT1 LYS 42 HG2 0.00 0.20 -0.23 -0.04 1.46 1.40 3kipT1 LYS 42 HG3 0.00 -0.06 -0.01 -0.04 1.46 1.35 3kipT1 LYS 42 HD2 0.00 -0.05 0.09 -0.04 1.69 1.69 3kipT1 LYS 42 HD3 0.01 0.05 -0.10 -0.04 1.68 1.59 3kipT1 LYS 42 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 3kipT1 LYS 42 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 3kipT1 ASN 43 H 0.01 0.38 0.22 -0.55 8.53 8.59 3kipT1 ASN 43 HA 0.00 0.05 0.51 -0.75 4.76 4.57 3kipT1 ASN 43 HB2 0.00 0.19 0.39 -0.04 2.88 3.43 3kipT1 ASN 43 HB3 0.00 -0.04 0.07 -0.04 2.79 2.78 3kipT1 ASN 43 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 3kipT1 ASN 43 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 3kipT1 ASN 44 H 0.00 0.50 -0.51 -0.55 8.53 7.98 3kipT1 ASN 44 HA 0.00 0.00 -0.02 -0.75 4.76 3.99 3kipT1 ASN 44 HB2 0.00 0.00 0.15 -0.04 2.88 3.00 3kipT1 ASN 44 HB3 0.00 0.04 0.15 -0.04 2.79 2.95 3kipT1 ASN 44 HD21 0.00 0.09 -0.01 -0.04 7.03 7.07 3kipT1 ASN 44 HD22 0.00 -0.03 0.03 -0.04 7.74 7.69 3kipT1 ASP 45 H 0.01 0.82 0.68 -0.55 8.40 9.36 3kipT1 ASP 45 HA 0.01 0.01 0.37 -0.75 4.63 4.26 3kipT1 ASP 45 HB2 0.01 0.16 0.06 -0.04 2.71 2.90 3kipT1 ASP 45 HB3 0.01 -0.04 0.19 -0.04 2.70 2.81 3kipT1 SER 46 H 0.01 -0.07 -0.53 -0.55 8.46 7.33 3kipT1 SER 46 HA 0.01 0.35 0.83 -0.75 4.49 4.94 3kipT1 SER 46 HB2 0.01 -0.02 -0.12 -0.04 3.95 3.77 3kipT1 SER 46 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 3kipT1 GLU 47 H 0.02 0.48 0.29 -0.55 8.60 8.83 3kipT1 GLU 47 HA 0.01 0.01 0.62 -0.75 4.29 4.18 3kipT1 GLU 47 HB2 0.02 0.14 -0.62 -0.04 2.09 1.59 3kipT1 GLU 47 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.86 3kipT1 GLU 47 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.19 3kipT1 GLU 47 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 3kipT1 VAL 48 H 0.02 0.23 0.18 -0.55 8.24 8.12 3kipT1 VAL 48 HA 0.03 0.37 0.90 -0.75 4.13 4.68 3kipT1 VAL 48 HB 0.02 -0.03 -0.01 -0.04 2.12 2.06 3kipT1 VAL 48 HG13 0.02 -0.05 -0.24 -0.04 0.97 0.67 3kipT1 VAL 48 HG23 0.02 0.00 -0.14 -0.04 0.95 0.80 3kipT1 LEU 49 H 0.04 0.60 0.31 -0.55 8.37 8.77 3kipT1 LEU 49 HA 0.03 0.11 0.86 -0.75 4.35 4.60 3kipT1 LEU 49 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 3kipT1 LEU 49 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 3kipT1 LEU 49 HG 0.02 0.00 -0.11 -0.04 1.64 1.51 3kipT1 LEU 49 HD13 0.02 0.02 -0.10 -0.04 0.93 0.82 3kipT1 LEU 49 HD23 0.02 0.00 -0.00 -0.04 0.89 0.86 3kipT1 VAL 50 H 0.05 0.18 0.17 -0.55 8.24 8.09 3kipT1 VAL 50 HA 0.07 0.25 1.06 -0.75 4.13 4.75 3kipT1 VAL 50 HB 0.01 -0.04 -0.09 -0.04 2.12 1.97 3kipT1 VAL 50 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 3kipT1 VAL 50 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 3kipT1 PHE 51 H 0.15 0.71 0.36 -0.55 8.34 9.00 3kipT1 PHE 51 HA -0.00 0.11 0.82 -0.75 4.62 4.79 3kipT1 PHE 51 HB2 0.01 0.07 -0.24 -0.04 3.15 2.95 3kipT1 PHE 51 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 3kipT1 PHE 51 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 3kipT1 PHE 51 HE2 0.02 -0.06 -0.17 -0.04 7.38 7.13 3kipT1 PHE 51 HZ 0.04 -0.09 -0.16 -0.04 7.32 7.06 3kipT1 GLN 52 H -0.61 0.27 0.18 -0.55 8.47 7.76 3kipT1 GLN 52 HA -0.23 0.38 0.71 -0.75 4.36 4.47 3kipT1 GLN 52 HB2 -0.13 -0.00 -0.03 -0.04 2.15 1.95 3kipT1 GLN 52 HB3 -0.19 -0.04 0.04 -0.04 2.02 1.78 3kipT1 GLN 52 HG2 -0.10 0.34 -0.10 -0.04 2.40 2.50 3kipT1 GLN 52 HG3 -0.08 -0.11 -0.14 -0.04 2.39 2.02 3kipT1 GLN 52 HE21 -0.07 -0.19 -0.44 -0.04 6.97 6.23 3kipT1 GLN 52 HE22 -0.08 0.35 -0.55 -0.04 7.69 7.36 3kipT1 SER 53 H -0.15 0.61 0.24 -0.55 8.46 8.61 3kipT1 SER 53 HA -0.14 0.10 0.47 -0.75 4.49 4.16 3kipT1 SER 53 HB2 -0.28 0.14 -0.20 -0.04 3.95 3.57 3kipT1 SER 53 HB3 0.19 0.00 -0.10 -0.04 3.93 3.99 3kipT1 ASN 54 H 0.02 0.21 0.12 -0.55 8.53 8.34 3kipT1 ASN 54 HA -0.05 0.07 0.68 -0.75 4.76 4.70 3kipT1 ASN 54 HB2 0.02 0.07 0.13 -0.04 2.88 3.05 3kipT1 ASN 54 HB3 -0.01 0.05 0.13 -0.04 2.79 2.92 3kipT1 ASN 54 HD21 -0.02 0.03 0.01 -0.04 7.03 7.01 3kipT1 ASN 54 HD22 -0.01 0.09 0.03 -0.04 7.74 7.82 3kipT1 THR 55 H 0.12 0.07 -0.13 -0.55 8.28 7.79 3kipT1 THR 55 HA 0.08 0.17 0.73 -0.75 4.39 4.62 3kipT1 THR 55 HB -0.18 -0.01 0.13 -0.04 4.32 4.22 3kipT1 THR 55 HG23 -0.61 -0.02 -0.11 -0.04 1.22 0.44 3kipT1 GLU 56 H -0.02 0.25 0.15 -0.55 8.60 8.43 3kipT1 GLU 56 HA -0.23 0.08 0.45 -0.75 4.29 3.83 3kipT1 GLU 56 HB2 -0.62 0.05 0.17 -0.04 2.09 1.65 3kipT1 GLU 56 HB3 -0.28 0.02 0.08 -0.04 1.99 1.77 3kipT1 GLU 56 HG2 -0.29 -0.01 -0.04 -0.04 2.34 1.95 3kipT1 GLU 56 HG3 -0.79 -0.00 0.07 -0.04 2.34 1.57 3kipT1 GLY 57 H -0.19 0.12 -0.16 -0.55 8.43 7.66 3kipT1 GLY 57 HA2 -0.08 0.09 0.19 -0.51 4.01 3.70 3kipT1 GLY 57 HA3 -0.11 0.10 0.27 -0.51 4.01 3.76 3kipT1 PHE 58 H -0.10 0.03 -0.22 -0.55 8.34 7.49 3kipT1 PHE 58 HA 0.02 0.07 0.33 -0.75 4.62 4.28 3kipT1 PHE 58 HB2 0.14 0.02 0.10 -0.04 3.15 3.36 3kipT1 PHE 58 HB3 0.24 0.06 0.02 -0.04 3.06 3.34 3kipT1 PHE 58 HD2 0.04 -0.05 -0.04 -0.04 7.28 7.19 3kipT1 PHE 58 HE2 0.02 0.04 -0.00 -0.04 7.38 7.39 3kipT1 PHE 58 HZ 0.02 0.05 0.00 -0.04 7.32 7.35 3kipT1 ILE 59 H 0.22 0.50 -0.18 -0.55 8.25 8.24 3kipT1 ILE 59 HA 0.26 0.03 0.38 -0.75 4.18 4.10 3kipT1 ILE 59 HB 0.12 0.05 0.07 -0.04 1.89 2.09 3kipT1 ILE 59 HG12 0.37 -0.03 -0.10 -0.04 1.49 1.69 3kipT1 ILE 59 HG13 0.27 0.22 -0.10 -0.04 1.21 1.56 3kipT1 ILE 59 HG23 0.14 -0.01 -0.12 -0.04 0.93 0.90 3kipT1 ILE 59 HD13 0.26 0.02 -0.11 -0.04 0.88 1.01 3kipT1 ILE 60 H -0.02 0.50 -0.11 -0.55 8.25 8.07 3kipT1 ILE 60 HA -0.10 0.02 0.45 -0.75 4.18 3.79 3kipT1 ILE 60 HB -0.12 0.08 0.13 -0.04 1.89 1.93 3kipT1 ILE 60 HG12 -0.07 0.07 -0.21 -0.04 1.49 1.25 3kipT1 ILE 60 HG13 -0.08 0.02 -0.12 -0.04 1.21 0.99 3kipT1 ILE 60 HG23 -0.27 0.00 -0.15 -0.04 0.93 0.47 3kipT1 ILE 60 HD13 -0.09 -0.06 -0.20 -0.04 0.88 0.49 3kipT1 ASP 61 H -0.09 0.78 0.03 -0.55 8.40 8.57 3kipT1 ASP 61 HA -0.32 0.01 0.32 -0.75 4.63 3.88 3kipT1 ASP 61 HB2 -0.03 0.08 0.13 -0.04 2.71 2.85 3kipT1 ASP 61 HB3 -0.09 -0.01 0.00 -0.04 2.70 2.56 3kipT1 ARG 62 H -0.19 0.54 -0.22 -0.55 8.46 8.04 3kipT1 ARG 62 HA -0.29 0.01 0.29 -0.75 4.34 3.60 3kipT1 ARG 62 HB2 -1.16 -0.04 0.03 -0.04 1.90 0.69 3kipT1 ARG 62 HB3 -0.55 0.07 0.08 -0.04 1.80 1.35 3kipT1 ARG 62 HG2 -0.66 -0.03 -0.15 -0.04 1.67 0.79 3kipT1 ARG 62 HG3 -0.33 0.00 -0.22 -0.04 1.67 1.08 3kipT1 ARG 62 HD2 -0.52 -0.01 -0.03 -0.04 3.22 2.62 3kipT1 ARG 62 HD3 -1.44 -0.05 -0.07 -0.04 3.22 1.62 3kipT1 ILE 63 H -0.13 0.52 -0.14 -0.55 8.25 7.95 3kipT1 ILE 63 HA -0.04 -0.00 0.33 -0.75 4.18 3.72 3kipT1 ILE 63 HB 0.01 0.06 0.10 -0.04 1.89 2.02 3kipT1 ILE 63 HG12 -0.04 -0.00 -0.06 -0.04 1.49 1.35 3kipT1 ILE 63 HG13 -0.05 0.04 0.02 -0.04 1.21 1.17 3kipT1 ILE 63 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.65 3kipT1 ILE 63 HD13 -0.06 -0.04 -0.10 -0.04 0.88 0.63 3kipT1 HIS 64 H -0.01 0.50 -0.18 -0.55 8.41 8.17 3kipT1 HIS 64 HA -0.04 0.05 0.51 -0.75 4.63 4.41 3kipT1 HIS 64 HB2 -0.04 0.09 0.16 -0.04 3.26 3.44 3kipT1 HIS 64 HB3 -0.03 -0.03 0.04 -0.04 3.20 3.13 3kipT1 HIS 64 HD2 -0.04 -0.06 -0.09 -0.04 6.97 6.73 3kipT1 HIS 64 HE1 -0.02 -0.05 -0.06 -0.04 7.75 7.57 3kipT1 GLU 65 H -0.00 0.54 -0.06 -0.55 8.60 8.53 3kipT1 GLU 65 HA -0.00 -0.03 0.38 -0.75 4.29 3.88 3kipT1 GLU 65 HB2 -0.09 0.10 0.17 -0.04 2.09 2.24 3kipT1 GLU 65 HB3 -0.10 0.08 0.04 -0.04 1.99 1.97 3kipT1 GLU 65 HG2 -0.07 -0.06 -0.02 -0.04 2.34 2.15 3kipT1 GLU 65 HG3 -0.05 0.00 -0.04 -0.04 2.34 2.21 3kipT1 ALA 66 H -0.03 0.50 -0.25 -0.55 8.40 8.07 3kipT1 ALA 66 HA -0.01 -0.01 0.36 -0.75 4.34 3.92 3kipT1 ALA 66 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 3kipT1 LYS 67 H 0.01 0.43 -0.24 -0.55 8.42 8.07 3kipT1 LYS 67 HA 0.00 0.16 0.55 -0.75 4.32 4.28 3kipT1 LYS 67 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 3kipT1 LYS 67 HB3 -0.01 0.06 0.20 -0.04 1.79 1.99 3kipT1 LYS 67 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 3kipT1 LYS 67 HG3 -0.01 -0.07 -0.09 -0.04 1.46 1.25 3kipT1 LYS 67 HD2 0.00 -0.03 0.10 -0.04 1.69 1.73 3kipT1 LYS 67 HD3 -0.01 0.16 0.07 -0.04 1.68 1.86 3kipT1 LYS 67 HE2 -0.01 -0.07 0.04 -0.04 2.99 2.91 3kipT1 LYS 67 HE3 0.00 -0.11 0.03 -0.04 2.99 2.87 3kipT1 ARG 68 H 0.00 0.37 -0.02 -0.55 8.46 8.25 3kipT1 ARG 68 HA -0.00 0.01 0.37 -0.75 4.34 3.96 3kipT1 ARG 68 HB2 0.00 0.01 0.13 -0.04 1.90 2.00 3kipT1 ARG 68 HB3 -0.00 0.04 0.05 -0.04 1.80 1.84 3kipT1 ARG 68 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 3kipT1 ARG 68 HG3 -0.00 0.00 0.06 -0.04 1.67 1.69 3kipT1 ARG 68 HD2 -0.00 -0.04 -0.00 -0.04 3.22 3.14 3kipT1 ARG 68 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.15 3kipT1 GLN 69 H 0.00 0.21 -0.82 -0.55 8.47 7.31 3kipT1 GLN 69 HA 0.00 0.07 0.49 -0.75 4.36 4.16 3kipT1 GLN 69 HB2 -0.00 0.05 0.09 -0.04 2.15 2.24 3kipT1 GLN 69 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 3kipT1 GLN 69 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.29 3kipT1 GLN 69 HG3 -0.01 -0.01 -0.14 -0.04 2.39 2.19 3kipT1 GLN 69 HE21 -0.03 -0.08 -0.08 -0.04 6.97 6.74 3kipT1 GLN 69 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.56 3kipT1 GLY 70 H 0.01 0.56 -0.30 -0.55 8.43 8.15 3kipT1 GLY 70 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 3kipT1 GLY 70 HA3 0.02 -0.00 0.57 -0.51 4.01 4.09 3kipT1 VAL 71 H 0.02 0.64 -0.00 -0.55 8.24 8.35 3kipT1 VAL 71 HA 0.05 0.02 0.49 -0.75 4.13 3.94 3kipT1 VAL 71 HB 0.02 -0.01 -0.02 -0.04 2.12 2.07 3kipT1 VAL 71 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 3kipT1 VAL 71 HG23 0.03 -0.03 -0.12 -0.04 0.95 0.79 3kipT1 GLY 72 H 0.08 0.42 0.42 -0.55 8.43 8.80 3kipT1 GLY 72 HA2 0.08 0.17 0.74 -0.51 4.01 4.50 3kipT1 GLY 72 HA3 0.12 -0.06 0.41 -0.51 4.01 3.97 3kipT1 PHE 73 H 0.17 0.21 0.15 -0.55 8.34 8.33 3kipT1 PHE 73 HA 0.01 0.30 0.73 -0.75 4.62 4.90 3kipT1 PHE 73 HB2 0.01 0.06 -0.29 -0.04 3.15 2.89 3kipT1 PHE 73 HB3 0.02 -0.15 -0.13 -0.04 3.06 2.75 3kipT1 PHE 73 HD2 -0.09 0.00 -0.23 -0.04 7.28 6.92 3kipT1 PHE 73 HE2 -0.75 -0.08 -0.11 -0.04 7.38 6.40 3kipT1 PHE 73 HZ -0.16 -0.07 -0.19 -0.04 7.32 6.86 3kipT1 VAL 74 H -0.19 0.80 0.29 -0.55 8.24 8.59 3kipT1 VAL 74 HA 0.17 0.23 1.12 -0.75 4.13 4.90 3kipT1 VAL 74 HB 0.04 0.08 -0.00 -0.04 2.12 2.20 3kipT1 VAL 74 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.70 3kipT1 VAL 74 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 3kipT1 VAL 75 H 0.18 0.56 0.21 -0.55 8.24 8.64 3kipT1 VAL 75 HA 0.23 0.13 1.02 -0.75 4.13 4.77 3kipT1 VAL 75 HB 0.15 -0.03 0.13 -0.04 2.12 2.33 3kipT1 VAL 75 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.96 3kipT1 VAL 75 HG23 0.12 0.01 -0.23 -0.04 0.95 0.81 3kipT1 ILE 76 H 0.14 0.62 0.28 -0.55 8.25 8.74 3kipT1 ILE 76 HA 0.10 0.26 1.10 -0.75 4.18 4.89 3kipT1 ILE 76 HB 0.03 0.07 -0.16 -0.04 1.89 1.78 3kipT1 ILE 76 HG12 -0.01 -0.18 -0.36 -0.04 1.49 0.89 3kipT1 ILE 76 HG13 0.04 0.09 -0.13 -0.04 1.21 1.17 3kipT1 ILE 76 HG23 0.02 -0.00 -0.07 -0.04 0.93 0.83 3kipT1 ILE 76 HD13 -0.05 0.00 -0.16 -0.04 0.88 0.64 3kipT1 ASN 77 H 0.08 0.80 0.35 -0.55 8.53 9.21 3kipT1 ASN 77 HA -0.15 0.27 1.01 -0.75 4.76 5.13 3kipT1 ASN 77 HB2 -0.01 0.03 0.08 -0.04 2.88 2.93 3kipT1 ASN 77 HB3 0.16 0.01 0.31 -0.04 2.79 3.24 3kipT1 ASN 77 HD21 0.03 -0.12 0.07 -0.04 7.03 6.97 3kipT1 ASN 77 HD22 0.15 0.05 0.00 -0.04 7.74 7.91 3kipT1 ALA 78 H -0.12 0.27 0.15 -0.55 8.40 8.15 3kipT1 ALA 78 HA 0.02 0.16 0.30 -0.75 4.34 4.07 3kipT1 ALA 78 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 3kipT1 GLY 79 H -0.07 0.07 -0.33 -0.55 8.43 7.56 3kipT1 GLY 79 HA2 0.01 0.09 0.31 -0.51 4.01 3.90 3kipT1 GLY 79 HA3 -0.06 0.13 0.43 -0.51 4.01 4.01 3kipT1 ALA 80 H -0.05 0.20 0.21 -0.55 8.40 8.22 3kipT1 ALA 80 HA 0.27 0.10 0.44 -0.75 4.34 4.40 3kipT1 ALA 80 HB3 0.02 0.03 0.13 -0.04 1.41 1.54 3kipT1 TYR 81 H -0.12 0.42 -0.13 -0.55 8.29 7.91 3kipT1 TYR 81 HA 0.05 -0.01 0.29 -0.75 4.56 4.13 3kipT1 TYR 81 HB2 0.00 0.21 0.16 -0.04 3.06 3.39 3kipT1 TYR 81 HB3 0.00 -0.08 0.16 -0.04 2.98 3.02 3kipT1 TYR 81 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 3kipT1 TYR 81 HE2 -0.00 -0.01 -0.17 -0.04 6.85 6.63 3kipT1 THR 82 H -0.01 0.49 -0.63 -0.55 8.28 7.57 3kipT1 THR 82 HA 0.01 -0.04 0.49 -0.75 4.39 4.10 3kipT1 THR 82 HB -0.82 0.14 -0.00 -0.04 4.32 3.60 3kipT1 THR 82 HG23 0.01 -0.02 0.03 -0.04 1.22 1.21 3kipT1 HIS 83 H 0.06 0.70 -0.10 -0.55 8.41 8.52 3kipT1 HIS 83 HA 0.09 0.23 0.67 -0.75 4.63 4.87 3kipT1 HIS 83 HB2 0.19 -0.02 0.07 -0.04 3.26 3.46 3kipT1 HIS 83 HB3 0.17 0.10 0.14 -0.04 3.20 3.56 3kipT1 HIS 83 HD2 0.19 -0.05 0.09 -0.04 6.97 7.15 3kipT1 HIS 83 HE1 -0.03 0.16 -0.00 -0.04 7.75 7.83 3kipT1 THR 84 H 0.26 0.06 -0.13 -0.55 8.28 7.93 3kipT1 THR 84 HA 0.31 0.31 1.05 -0.75 4.39 5.31 3kipT1 THR 84 HB 0.11 0.01 0.08 -0.04 4.32 4.47 3kipT1 THR 84 HG23 0.18 0.04 -0.21 -0.04 1.22 1.19 3kipT1 SER 85 H 0.18 0.50 0.10 -0.55 8.46 8.69 3kipT1 SER 85 HA -0.13 0.22 0.88 -0.75 4.49 4.70 3kipT1 SER 85 HB2 -0.17 -0.02 0.14 -0.04 3.95 3.86 3kipT1 SER 85 HB3 -0.00 0.13 0.26 -0.04 3.93 4.28 3kipT1 VAL 86 H -0.43 0.40 0.06 -0.55 8.24 7.72 3kipT1 VAL 86 HA -0.39 0.12 0.53 -0.75 4.13 3.64 3kipT1 VAL 86 HB -0.29 -0.01 0.11 -0.04 2.12 1.89 3kipT1 VAL 86 HG13 -0.16 0.02 -0.11 -0.04 0.97 0.68 3kipT1 VAL 86 HG23 -0.88 0.04 0.03 -0.04 0.95 0.10 3kipT1 GLY 87 H -0.17 0.09 -0.19 -0.55 8.43 7.61 3kipT1 GLY 87 HA2 -0.08 0.13 0.31 -0.51 4.01 3.86 3kipT1 GLY 87 HA3 -0.11 0.02 0.21 -0.51 4.01 3.62 3kipT1 ILE 88 H -0.11 0.11 -0.24 -0.55 8.25 7.46 3kipT1 ILE 88 HA -0.07 0.08 0.46 -0.75 4.18 3.90 3kipT1 ILE 88 HB -0.04 0.09 0.08 -0.04 1.89 1.98 3kipT1 ILE 88 HG12 -0.03 0.06 -0.09 -0.04 1.49 1.39 3kipT1 ILE 88 HG13 -0.10 -0.11 -0.04 -0.04 1.21 0.93 3kipT1 ILE 88 HG23 -0.08 0.01 -0.15 -0.04 0.93 0.67 3kipT1 ILE 88 HD13 0.07 -0.01 -0.00 -0.04 0.88 0.89 3kipT1 ARG 89 H -0.06 0.31 -0.18 -0.55 8.46 7.97 3kipT1 ARG 89 HA -0.09 0.03 0.36 -0.75 4.34 3.88 3kipT1 ARG 89 HB2 0.06 0.02 0.01 -0.04 1.90 1.95 3kipT1 ARG 89 HB3 -0.03 0.07 0.21 -0.04 1.80 2.01 3kipT1 ARG 89 HG2 0.03 -0.04 -0.32 -0.04 1.67 1.31 3kipT1 ARG 89 HG3 0.11 0.07 0.06 -0.04 1.67 1.86 3kipT1 ARG 89 HD2 0.02 -0.09 0.05 -0.04 3.22 3.16 3kipT1 ARG 89 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.17 3kipT1 ASP 90 H -0.05 0.52 -0.12 -0.55 8.40 8.20 3kipT1 ASP 90 HA -0.01 0.06 0.39 -0.75 4.63 4.32 3kipT1 ASP 90 HB2 -0.03 0.03 0.07 -0.04 2.71 2.74 3kipT1 ASP 90 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.66 3kipT1 ALA 91 H -0.02 0.29 -0.40 -0.55 8.40 7.72 3kipT1 ALA 91 HA 0.09 0.06 0.65 -0.75 4.34 4.39 3kipT1 ALA 91 HB3 0.06 0.01 0.12 -0.04 1.41 1.57 3kipT1 LEU 92 H -0.08 0.49 -0.01 -0.55 8.37 8.22 3kipT1 LEU 92 HA -0.04 0.02 0.35 -0.75 4.35 3.93 3kipT1 LEU 92 HB2 -0.22 0.03 0.13 -0.04 1.64 1.55 3kipT1 LEU 92 HB3 -0.07 0.14 -0.01 -0.04 1.64 1.66 3kipT1 LEU 92 HG -0.22 0.01 0.02 -0.04 1.64 1.41 3kipT1 LEU 92 HD13 -1.16 -0.04 -0.12 -0.04 0.93 -0.44 3kipT1 LEU 92 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 3kipT1 LEU 93 H 0.01 0.68 0.03 -0.55 8.37 8.54 3kipT1 LEU 93 HA 0.05 0.08 0.47 -0.75 4.35 4.20 3kipT1 LEU 93 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 3kipT1 LEU 93 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 3kipT1 LEU 93 HG 0.08 0.10 0.02 -0.04 1.64 1.79 3kipT1 LEU 93 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 3kipT1 LEU 93 HD23 0.10 0.00 -0.02 -0.04 0.89 0.94 3kipT1 GLY 94 H -0.01 0.39 -0.42 -0.55 8.43 7.84 3kipT1 GLY 94 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.81 3kipT1 GLY 94 HA3 -0.05 0.03 0.37 -0.51 4.01 3.84 3kipT1 THR 95 H -0.04 0.54 0.02 -0.55 8.28 8.25 3kipT1 THR 95 HA -0.05 0.03 0.52 -0.75 4.39 4.13 3kipT1 THR 95 HB -0.02 -0.01 0.06 -0.04 4.32 4.32 3kipT1 THR 95 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 3kipT1 ALA 96 H -0.00 0.17 -0.76 -0.55 8.40 7.26 3kipT1 ALA 96 HA 0.02 0.02 0.27 -0.75 4.34 3.89 3kipT1 ALA 96 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 3kipT1 ILE 97 H 0.01 0.21 -0.13 -0.55 8.25 7.79 3kipT1 ILE 97 HA -0.02 0.32 0.87 -0.75 4.18 4.60 3kipT1 ILE 97 HB -0.01 -0.16 -0.03 -0.04 1.89 1.65 3kipT1 ILE 97 HG12 0.01 0.24 -0.17 -0.04 1.49 1.53 3kipT1 ILE 97 HG13 0.00 0.12 -0.36 -0.04 1.21 0.93 3kipT1 ILE 97 HG23 -0.05 0.03 -0.38 -0.04 0.93 0.50 3kipT1 ILE 97 HD13 0.00 -0.07 -0.16 -0.04 0.88 0.61 3kipT1 PRO 98 HA -0.22 0.08 0.59 -0.51 4.44 4.38 3kipT1 PRO 98 HB2 -0.85 -0.06 0.06 -0.04 2.28 1.39 3kipT1 PRO 98 HB3 -0.20 0.04 0.11 -0.04 2.02 1.93 3kipT1 PRO 98 HG2 -0.84 -0.05 0.20 -0.04 2.03 1.30 3kipT1 PRO 98 HG3 -0.08 0.08 0.14 -0.04 2.03 2.13 3kipT1 PRO 98 HD2 -0.13 0.26 0.25 -0.04 3.68 4.02 3kipT1 PRO 98 HD3 -0.04 0.25 0.25 -0.04 3.65 4.07 3kipT1 PHE 99 H -0.60 0.18 0.27 -0.55 8.34 7.64 3kipT1 PHE 99 HA -0.42 0.35 0.99 -0.75 4.62 4.79 3kipT1 PHE 99 HB2 -0.05 -0.05 0.03 -0.04 3.15 3.04 3kipT1 PHE 99 HB3 -0.15 0.09 -0.23 -0.04 3.06 2.73 3kipT1 PHE 99 HD2 -0.07 0.12 -0.22 -0.04 7.28 7.08 3kipT1 PHE 99 HE2 -0.01 -0.05 -0.15 -0.04 7.38 7.13 3kipT1 PHE 99 HZ 0.01 0.05 -0.10 -0.04 7.32 7.23 3kipT1 ILE 100 H 0.30 0.52 0.41 -0.55 8.25 8.93 3kipT1 ILE 100 HA -0.03 0.23 0.99 -0.75 4.18 4.62 3kipT1 ILE 100 HB 0.16 -0.06 0.20 -0.04 1.89 2.15 3kipT1 ILE 100 HG12 -0.01 -0.07 0.01 -0.04 1.49 1.38 3kipT1 ILE 100 HG13 0.57 0.01 -0.29 -0.04 1.21 1.46 3kipT1 ILE 100 HG23 -0.04 0.01 -0.20 -0.04 0.93 0.66 3kipT1 ILE 100 HD13 -0.07 0.02 -0.03 -0.04 0.88 0.75 3kipT1 GLU 101 H 0.08 0.38 0.24 -0.55 8.60 8.76 3kipT1 GLU 101 HA 0.08 0.22 0.80 -0.75 4.29 4.63 3kipT1 GLU 101 HB2 0.20 0.00 0.10 -0.04 2.09 2.35 3kipT1 GLU 101 HB3 0.10 -0.03 0.21 -0.04 1.99 2.23 3kipT1 GLU 101 HG2 -0.06 0.04 -0.13 -0.04 2.34 2.15 3kipT1 GLU 101 HG3 0.04 -0.06 0.05 -0.04 2.34 2.33 3kipT1 VAL 102 H -0.12 0.63 0.47 -0.55 8.24 8.67 3kipT1 VAL 102 HA -0.11 0.41 1.06 -0.75 4.13 4.74 3kipT1 VAL 102 HB -0.28 -0.04 -0.05 -0.04 2.12 1.72 3kipT1 VAL 102 HG13 -0.65 -0.06 -0.28 -0.04 0.97 -0.06 3kipT1 VAL 102 HG23 -0.13 0.03 -0.28 -0.04 0.95 0.52 3kipT1 HIS 103 H 0.03 0.68 0.40 -0.55 8.41 8.97 3kipT1 HIS 103 HA -0.06 0.05 0.55 -0.75 4.63 4.42 3kipT1 HIS 103 HB2 -0.04 -0.02 0.28 -0.04 3.26 3.44 3kipT1 HIS 103 HB3 -0.03 -0.05 0.17 -0.04 3.20 3.25 3kipT1 HIS 103 HD2 -0.02 0.10 -0.26 -0.04 6.97 6.74 3kipT1 HIS 103 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.60 3kipT1 ILE 104 H -0.01 0.16 0.07 -0.55 8.25 7.92 3kipT1 ILE 104 HA -0.03 0.18 0.46 -0.75 4.18 4.04 3kipT1 ILE 104 HB 0.06 -0.01 0.08 -0.04 1.89 1.99 3kipT1 ILE 104 HG12 0.16 0.04 -0.09 -0.04 1.49 1.55 3kipT1 ILE 104 HG13 0.04 -0.06 0.04 -0.04 1.21 1.18 3kipT1 ILE 104 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.78 3kipT1 ILE 104 HD13 0.18 0.02 -0.01 -0.04 0.88 1.03 3kipT1 THR 105 H 0.06 0.07 -0.10 -0.55 8.28 7.77 3kipT1 THR 105 HA 0.03 0.23 0.70 -0.75 4.39 4.60 3kipT1 THR 105 HB 0.02 0.09 0.05 -0.04 4.32 4.43 3kipT1 THR 105 HG23 0.04 0.01 -0.06 -0.04 1.22 1.17 3kipT1 ASN 106 H 0.00 0.25 0.09 -0.55 8.53 8.33 3kipT1 ASN 106 HA -0.03 0.14 0.53 -0.75 4.76 4.64 3kipT1 ASN 106 HB2 0.01 0.09 0.13 -0.04 2.88 3.07 3kipT1 ASN 106 HB3 -0.00 0.03 0.21 -0.04 2.79 2.99 3kipT1 ASN 106 HD21 0.05 0.06 -0.04 -0.04 7.03 7.06 3kipT1 ASN 106 HD22 0.02 0.05 0.03 -0.04 7.74 7.79 3kipT1 VAL 107 H -0.15 0.35 -0.01 -0.55 8.24 7.88 3kipT1 VAL 107 HA -0.13 -0.00 0.39 -0.75 4.13 3.62 3kipT1 VAL 107 HB -0.49 -0.04 0.11 -0.04 2.12 1.66 3kipT1 VAL 107 HG13 -0.61 0.03 -0.22 -0.04 0.97 0.13 3kipT1 VAL 107 HG23 -0.18 -0.02 0.03 -0.04 0.95 0.74 3kipT1 HIS 108 H -0.27 0.04 -0.46 -0.55 8.41 7.17 3kipT1 HIS 108 HA -0.29 0.13 0.17 -0.75 4.63 3.90 3kipT1 HIS 108 HB2 -0.14 -0.02 -0.04 -0.04 3.26 3.03 3kipT1 HIS 108 HB3 -0.31 0.05 0.06 -0.04 3.20 2.96 3kipT1 HIS 108 HD2 -0.10 -0.01 -0.04 -0.04 6.97 6.77 3kipT1 HIS 108 HE1 -0.10 0.11 -0.00 -0.04 7.75 7.72 3kipT1 GLN 109 H -0.01 0.44 -0.31 -0.55 8.47 8.04 3kipT1 GLN 109 HA 0.03 0.13 0.79 -0.75 4.36 4.55 3kipT1 GLN 109 HB2 -0.01 0.17 0.11 -0.04 2.15 2.37 3kipT1 GLN 109 HB3 -0.01 -0.05 -0.09 -0.04 2.02 1.83 3kipT1 GLN 109 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.40 3kipT1 GLN 109 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 3kipT1 GLN 109 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.94 3kipT1 GLN 109 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 3kipT1 ARG 110 H -0.00 0.48 -0.24 -0.55 8.46 8.15 3kipT1 ARG 110 HA -0.06 0.11 0.55 -0.75 4.34 4.19 3kipT1 ARG 110 HB2 -0.15 0.13 0.12 -0.04 1.90 1.97 3kipT1 ARG 110 HB3 -0.17 -0.22 0.18 -0.04 1.80 1.55 3kipT1 ARG 110 HG2 -0.05 0.02 -0.08 -0.04 1.67 1.52 3kipT1 ARG 110 HG3 -0.05 -0.00 -0.18 -0.04 1.67 1.40 3kipT1 ARG 110 HD2 -0.02 -0.07 -0.13 -0.04 3.22 2.96 3kipT1 ARG 110 HD3 -0.06 -0.01 -0.05 -0.04 3.22 3.05 3kipT1 GLU 111 H -0.30 0.01 0.11 -0.55 8.60 7.87 3kipT1 GLU 111 HA -0.21 0.14 0.36 -0.75 4.29 3.83 3kipT1 GLU 111 HB2 -1.07 -0.09 0.09 -0.04 2.09 0.98 3kipT1 GLU 111 HB3 -0.32 -0.01 0.11 -0.04 1.99 1.73 3kipT1 GLU 111 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 3kipT1 GLU 111 HG3 -0.09 0.07 0.07 -0.04 2.34 2.35 3kipT1 PRO 112 HA -1.17 0.17 0.48 -0.51 4.44 3.42 3kipT1 PRO 112 HB2 -0.10 -0.02 0.06 -0.04 2.28 2.18 3kipT1 PRO 112 HB3 -0.11 0.06 0.09 -0.04 2.02 2.02 3kipT1 PRO 112 HG2 -0.06 0.03 0.09 -0.04 2.03 2.05 3kipT1 PRO 112 HG3 -0.09 0.12 0.09 -0.04 2.03 2.11 3kipT1 PRO 112 HD2 -0.11 0.03 0.22 -0.04 3.68 3.78 3kipT1 PRO 112 HD3 -0.14 0.21 0.18 -0.04 3.65 3.86 3kipT1 PHE 113 H -0.22 0.09 -0.23 -0.55 8.34 7.44 3kipT1 PHE 113 HA -0.13 0.10 0.27 -0.75 4.62 4.11 3kipT1 PHE 113 HB2 -0.10 0.04 0.10 -0.04 3.15 3.16 3kipT1 PHE 113 HB3 -0.09 0.01 0.08 -0.04 3.06 3.01 3kipT1 PHE 113 HD2 -0.18 0.02 -0.14 -0.04 7.28 6.94 3kipT1 PHE 113 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.20 3kipT1 PHE 113 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.20 3kipT1 ARG 114 H -0.80 0.46 -0.64 -0.55 8.46 6.93 3kipT1 ARG 114 HA -0.94 0.08 0.32 -0.75 4.34 3.05 3kipT1 ARG 114 HB2 -0.49 0.28 -0.04 -0.04 1.90 1.62 3kipT1 ARG 114 HB3 -0.33 -0.09 0.09 -0.04 1.80 1.43 3kipT1 ARG 114 HG2 -0.78 -0.00 -0.07 -0.04 1.67 0.78 3kipT1 ARG 114 HG3 -1.46 -0.06 -0.04 -0.04 1.67 0.07 3kipT1 ARG 114 HD2 -0.27 0.02 0.03 -0.04 3.22 2.96 3kipT1 ARG 114 HD3 -0.12 -0.05 -0.00 -0.04 3.22 3.00 3kipT1 HIS 115 H -0.21 0.47 -0.53 -0.55 8.41 7.60 3kipT1 HIS 115 HA -0.08 0.05 0.59 -0.75 4.63 4.43 3kipT1 HIS 115 HB2 -0.00 0.13 0.06 -0.04 3.26 3.41 3kipT1 HIS 115 HB3 0.08 -0.07 0.05 -0.04 3.20 3.22 3kipT1 HIS 115 HD2 -0.19 -0.07 -0.56 -0.04 6.97 6.11 3kipT1 HIS 115 HE1 -0.02 -0.01 -0.05 -0.04 7.75 7.63 3kipT1 GLN 116 H 0.09 0.32 -0.16 -0.55 8.47 8.17 3kipT1 GLN 116 HA 0.05 0.09 0.64 -0.75 4.36 4.39 3kipT1 GLN 116 HB2 0.01 -0.00 -0.07 -0.04 2.15 2.05 3kipT1 GLN 116 HB3 -0.08 0.00 -0.01 -0.04 2.02 1.89 3kipT1 GLN 116 HG2 0.05 0.08 0.11 -0.04 2.40 2.60 3kipT1 GLN 116 HG3 0.03 -0.02 0.05 -0.04 2.39 2.41 3kipT1 GLN 116 HE21 0.03 -0.00 -0.05 -0.04 6.97 6.91 3kipT1 GLN 116 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.62 3kipT1 SER 117 H 0.02 0.20 0.16 -0.55 8.46 8.29 3kipT1 SER 117 HA 0.03 0.37 0.78 -0.75 4.49 4.91 3kipT1 SER 117 HB2 0.09 0.12 -0.03 -0.04 3.95 4.09 3kipT1 SER 117 HB3 0.08 0.02 0.10 -0.04 3.93 4.09 3kipT1 TYR 118 H 0.12 0.65 0.22 -0.55 8.29 8.74 3kipT1 TYR 118 HA 0.06 0.22 0.82 -0.75 4.56 4.92 3kipT1 TYR 118 HB2 0.03 -0.00 -0.12 -0.04 3.06 2.92 3kipT1 TYR 118 HB3 0.03 -0.01 0.04 -0.04 2.98 3.00 3kipT1 TYR 118 HD2 0.05 -0.04 -0.30 -0.04 7.15 6.82 3kipT1 TYR 118 HE2 0.04 0.08 -0.09 -0.04 6.85 6.85 3kipT1 LEU 119 H 0.14 0.02 -0.06 -0.55 8.37 7.93 3kipT1 LEU 119 HA 0.25 0.29 0.83 -0.75 4.35 4.95 3kipT1 LEU 119 HB2 0.20 -0.02 0.05 -0.04 1.64 1.83 3kipT1 LEU 119 HB3 0.39 0.08 -0.03 -0.04 1.64 2.05 3kipT1 LEU 119 HG 0.08 -0.06 0.02 -0.04 1.64 1.64 3kipT1 LEU 119 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.78 3kipT1 LEU 119 HD23 -0.07 0.04 -0.33 -0.04 0.89 0.49 3kipT1 SER 120 H 0.13 0.04 -0.06 -0.55 8.46 8.01 3kipT1 SER 120 HA 0.09 0.04 0.12 -0.75 4.49 3.98 3kipT1 SER 120 HB2 0.06 0.06 0.02 -0.04 3.95 4.06 3kipT1 SER 120 HB3 0.06 0.08 -0.01 -0.04 3.93 4.02 3kipT1 ASP 121 H 0.09 0.09 -0.38 -0.55 8.40 7.65 3kipT1 ASP 121 HA 0.02 0.18 0.40 -0.75 4.63 4.48 3kipT1 ASP 121 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 3kipT1 ASP 121 HB3 0.04 -0.06 0.01 -0.04 2.70 2.65 3kipT1 LYS 122 H 0.11 0.40 -0.17 -0.55 8.42 8.20 3kipT1 LYS 122 HA -0.00 0.20 0.79 -0.75 4.32 4.56 3kipT1 LYS 122 HB2 0.32 -0.00 0.06 -0.04 1.87 2.20 3kipT1 LYS 122 HB3 0.15 0.00 0.10 -0.04 1.79 2.00 3kipT1 LYS 122 HG2 0.09 -0.10 -0.38 -0.04 1.46 1.03 3kipT1 LYS 122 HG3 0.13 -0.04 -0.04 -0.04 1.46 1.46 3kipT1 LYS 122 HD2 0.07 -0.02 0.01 -0.04 1.69 1.71 3kipT1 LYS 122 HD3 0.04 0.09 0.09 -0.04 1.68 1.86 3kipT1 LYS 122 HE2 0.05 0.01 -0.09 -0.04 2.99 2.93 3kipT1 LYS 122 HE3 0.06 -0.06 -0.04 -0.04 2.99 2.90 3kipT1 ALA 123 H -0.10 0.10 -0.22 -0.55 8.40 7.63 3kipT1 ALA 123 HA -1.62 0.03 0.42 -0.75 4.34 2.41 3kipT1 ALA 123 HB3 -0.19 -0.02 -0.06 -0.04 1.41 1.10 3kipT1 VAL 124 H -0.48 0.82 0.46 -0.55 8.24 8.49 3kipT1 VAL 124 HA -0.11 0.13 0.66 -0.75 4.13 4.06 3kipT1 VAL 124 HB -0.05 -0.05 0.11 -0.04 2.12 2.09 3kipT1 VAL 124 HG13 0.18 -0.01 -0.07 -0.04 0.97 1.03 3kipT1 VAL 124 HG23 -0.23 -0.01 0.08 -0.04 0.95 0.75 3kipT1 ALA 125 H -0.16 0.16 0.23 -0.55 8.40 8.09 3kipT1 ALA 125 HA -0.10 0.21 0.52 -0.75 4.34 4.22 3kipT1 ALA 125 HB3 -0.21 0.00 -0.03 -0.04 1.41 1.14 3kipT1 VAL 126 H -0.04 0.27 0.11 -0.55 8.24 8.02 3kipT1 VAL 126 HA 0.02 0.27 0.88 -0.75 4.13 4.54 3kipT1 VAL 126 HB 0.04 0.00 0.09 -0.04 2.12 2.21 3kipT1 VAL 126 HG13 0.13 -0.03 -0.11 -0.04 0.97 0.92 3kipT1 VAL 126 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 3kipT1 ILE 127 H -0.00 0.67 0.28 -0.55 8.25 8.65 3kipT1 ILE 127 HA -0.01 0.19 0.90 -0.75 4.18 4.50 3kipT1 ILE 127 HB -0.08 -0.04 0.14 -0.04 1.89 1.88 3kipT1 ILE 127 HG12 -0.07 0.03 -0.05 -0.04 1.49 1.35 3kipT1 ILE 127 HG13 -0.07 -0.02 -0.33 -0.04 1.21 0.75 3kipT1 ILE 127 HG23 -0.05 -0.03 -0.11 -0.04 0.93 0.69 3kipT1 ILE 127 HD13 -0.10 0.06 -0.09 -0.04 0.88 0.70 3kipT1 CYS 128 H 0.03 0.35 0.12 -0.55 8.50 8.44 3kipT1 CYS 128 HA 0.03 0.24 0.44 -0.75 4.58 4.54 3kipT1 CYS 128 HB2 0.09 0.02 0.25 -0.04 2.97 3.30 3kipT1 CYS 128 HB3 0.18 0.08 -0.17 -0.04 2.97 3.02 3kipT1 GLY 129 H 0.03 0.50 -0.21 -0.55 8.43 8.20 3kipT1 GLY 129 HA2 0.02 -0.07 0.06 -0.51 4.01 3.52 3kipT1 GLY 129 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 3kipT1 LEU 130 H 0.02 0.12 -0.09 -0.55 8.37 7.86 3kipT1 LEU 130 HA 0.07 0.24 0.65 -0.75 4.35 4.55 3kipT1 LEU 130 HB2 0.02 -0.02 -0.07 -0.04 1.64 1.53 3kipT1 LEU 130 HB3 0.05 -0.12 -0.08 -0.04 1.64 1.45 3kipT1 LEU 130 HG 0.26 -0.01 0.01 -0.04 1.64 1.86 3kipT1 LEU 130 HD13 0.08 0.04 -0.07 -0.04 0.93 0.93 3kipT1 LEU 130 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 3kipT1 GLY 131 H 0.04 0.25 -0.22 -0.55 8.43 7.95 3kipT1 GLY 131 HA2 0.06 0.15 0.34 -0.51 4.01 4.05 3kipT1 GLY 131 HA3 0.08 0.08 0.47 -0.51 4.01 4.13 3kipT1 VAL 132 H 0.12 0.22 0.19 -0.55 8.24 8.22 3kipT1 VAL 132 HA 0.27 0.05 0.44 -0.75 4.13 4.14 3kipT1 VAL 132 HB 0.12 0.03 0.15 -0.04 2.12 2.37 3kipT1 VAL 132 HG13 0.14 0.02 -0.13 -0.04 0.97 0.95 3kipT1 VAL 132 HG23 0.16 0.01 0.00 -0.04 0.95 1.08 3kipT1 TYR 133 H 0.22 0.21 -0.20 -0.55 8.29 7.97 3kipT1 TYR 133 HA 0.07 0.04 0.38 -0.75 4.56 4.30 3kipT1 TYR 133 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 3kipT1 TYR 133 HB3 0.03 0.33 0.07 -0.04 2.98 3.36 3kipT1 TYR 133 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 3kipT1 TYR 133 HE2 0.02 0.05 -0.05 -0.04 6.85 6.83 3kipT1 GLY 134 H 0.03 0.35 -0.70 -0.55 8.43 7.56 3kipT1 GLY 134 HA2 -0.16 0.06 0.23 -0.51 4.01 3.62 3kipT1 GLY 134 HA3 -0.14 0.02 0.10 -0.51 4.01 3.47 3kipT1 TYR 135 H -0.13 0.19 -0.32 -0.55 8.29 7.48 3kipT1 TYR 135 HA -0.03 0.03 0.46 -0.75 4.56 4.27 3kipT1 TYR 135 HB2 0.00 0.27 0.10 -0.04 3.06 3.39 3kipT1 TYR 135 HB3 -0.00 0.02 -0.09 -0.04 2.98 2.86 3kipT1 TYR 135 HD2 0.01 0.09 0.01 -0.04 7.15 7.22 3kipT1 TYR 135 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 3kipT1 THR 136 H 0.04 0.18 -0.15 -0.55 8.28 7.79 3kipT1 THR 136 HA 0.02 0.05 0.29 -0.75 4.39 3.99 3kipT1 THR 136 HB -0.14 0.06 0.13 -0.04 4.32 4.33 3kipT1 THR 136 HG23 0.07 0.02 -0.15 -0.04 1.22 1.12 3kipT1 ALA 137 H -0.51 0.48 -0.13 -0.55 8.40 7.69 3kipT1 ALA 137 HA -0.16 0.05 0.43 -0.75 4.34 3.90 3kipT1 ALA 137 HB3 -0.29 0.02 0.02 -0.04 1.41 1.12 3kipT1 ALA 138 H -0.10 0.57 -0.12 -0.55 8.40 8.20 3kipT1 ALA 138 HA -0.05 -0.01 0.43 -0.75 4.34 3.97 3kipT1 ALA 138 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 3kipT1 ILE 139 H 0.00 0.64 -0.13 -0.55 8.25 8.22 3kipT1 ILE 139 HA -0.04 -0.01 0.39 -0.75 4.18 3.76 3kipT1 ILE 139 HB 0.01 0.09 0.01 -0.04 1.89 1.96 3kipT1 ILE 139 HG12 0.06 0.32 -0.02 -0.04 1.49 1.80 3kipT1 ILE 139 HG13 0.04 -0.07 -0.08 -0.04 1.21 1.06 3kipT1 ILE 139 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 3kipT1 ILE 139 HD13 0.06 -0.03 -0.11 -0.04 0.88 0.75 3kipT1 GLU 140 H -0.02 0.46 -0.27 -0.55 8.60 8.22 3kipT1 GLU 140 HA -0.02 0.09 0.23 -0.75 4.29 3.84 3kipT1 GLU 140 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 3kipT1 GLU 140 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 3kipT1 GLU 140 HG2 0.01 0.02 -0.07 -0.04 2.34 2.26 3kipT1 GLU 140 HG3 0.03 -0.08 -0.05 -0.04 2.34 2.20 3kipT1 TYR 141 H 0.06 0.33 -0.36 -0.55 8.29 7.77 3kipT1 TYR 141 HA -0.05 0.11 0.47 -0.75 4.56 4.33 3kipT1 TYR 141 HB2 -0.06 0.00 0.01 -0.04 3.06 2.97 3kipT1 TYR 141 HB3 -0.15 0.06 0.10 -0.04 2.98 2.95 3kipT1 TYR 141 HD2 -0.11 0.01 -0.19 -0.04 7.15 6.81 3kipT1 TYR 141 HE2 0.14 -0.00 -0.08 -0.04 6.85 6.86 3kipT1 ALA 142 H -0.17 0.51 -0.06 -0.55 8.40 8.14 3kipT1 ALA 142 HA -1.36 0.00 0.29 -0.75 4.34 2.52 3kipT1 ALA 142 HB3 -0.40 0.02 0.00 -0.04 1.41 0.99 3kipT1 LEU 143 H -0.13 0.47 -0.32 -0.55 8.37 7.84 3kipT1 LEU 143 HA -0.05 0.14 0.22 -0.75 4.35 3.90 3kipT1 LEU 143 HB2 -0.05 0.09 0.00 -0.04 1.64 1.65 3kipT1 LEU 143 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 3kipT1 LEU 143 HG -0.04 0.03 -0.01 -0.04 1.64 1.58 3kipT1 LEU 143 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3kipT1 LEU 143 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3kipT1 ASN 144 H -0.13 0.36 -0.97 -0.55 8.53 7.24 3kipT1 ASN 144 HA -0.06 0.12 0.92 -0.75 4.76 4.98 3kipT1 ASN 144 HB2 -0.17 0.17 0.04 -0.04 2.88 2.87 3kipT1 ASN 144 HB3 -0.17 -0.13 0.05 -0.04 2.79 2.50 3kipT1 ASN 144 HD21 -0.03 -0.12 -0.01 -0.04 7.03 6.83 3kipT1 ASN 144 HD22 -0.06 0.02 -0.00 -0.04 7.74 7.65 3kipT1 TYR 145 H 0.01 0.37 0.17 -0.55 8.29 8.29 3kipT1 TYR 145 HA -0.16 0.00 0.57 -0.75 4.56 4.22 3kipT1 TYR 145 HB2 -0.20 0.05 0.12 -0.04 3.06 2.99 3kipT1 TYR 145 HB3 0.06 0.09 0.16 -0.04 2.98 3.24 3kipT1 TYR 145 HD2 0.11 0.05 -0.09 -0.04 7.15 7.18 3kipT1 TYR 145 HE2 0.18 0.02 0.01 -0.04 6.85 7.02 3kipT1 GLN 146 H -0.75 0.02 0.09 -0.55 8.47 7.29 3kipT1 GLN 146 HA -0.11 0.16 -0.16 -0.75 4.36 3.50 3kipT1 GLN 146 HB2 -0.40 -0.06 0.12 -0.04 2.15 1.78 3kipT1 GLN 146 HB3 -0.15 0.03 0.08 -0.04 2.02 1.94 3kipT1 GLN 146 HG2 -0.20 -0.02 0.04 -0.04 2.40 2.17 3kipT1 GLN 146 HG3 -0.13 -0.05 0.02 -0.04 2.39 2.19 3kipT1 GLN 146 HE21 -0.05 -0.02 -0.07 -0.04 6.97 6.79 3kipT1 GLN 146 HE22 -0.06 -0.05 -0.02 -0.04 7.69 7.51