============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 9 0.840 2.201 10.528 8.105 -99.200 -91.000 HIS 19 0.900 2.346 14.082 -8.892 -99.200 -91.000 TYR 36 0.840 -12.284 -7.772 8.649 -99.200 -91.000 HIS 39 0.900 -11.941 -7.734 -2.845 -99.200 -91.000 HIS 45 0.900 -6.997 -8.952 -0.268 -99.200 -91.000 TYR 46 0.840 1.139 -9.066 0.846 -99.200 -91.000 PHE 51 1.000 6.507 -12.011 6.443 -99.200 -91.000 HIS 57 0.900 5.855 -12.009 -7.752 -99.200 -91.000 PHE 70 1.000 4.232 1.923 4.496 -99.200 -91.000 HIS 71 0.900 -1.293 2.556 7.038 -99.200 -91.000 TYR 89 0.840 11.728 -10.878 -1.360 -99.200 -91.000 PHE 109 1.000 -10.069 -0.047 5.061 -99.200 -91.000 TRP 112 1.040 -16.117 2.837 2.501 -99.200 -91.000 TRP6 112 1.020 -16.348 3.758 0.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t3kA13 MET 1 H 0.00 0.00 -0.00 -0.55 8.47 7.92 1t3kA13 MET 1 HA 0.00 -0.13 0.22 -0.75 4.52 3.85 1t3kA13 MET 1 HB2 0.00 -0.02 0.07 -0.04 2.15 2.16 1t3kA13 MET 1 HB3 -0.00 0.00 0.13 -0.04 2.03 2.12 1t3kA13 MET 1 HG2 0.00 -0.00 -0.13 -0.04 2.63 2.46 1t3kA13 MET 1 HG3 0.00 -0.03 0.00 -0.04 2.56 2.50 1t3kA13 MET 1 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 1t3kA13 ALA 2 H 0.00 0.03 0.06 -0.55 8.40 7.95 1t3kA13 ALA 2 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 1t3kA13 ALA 2 HB3 -0.00 0.06 -0.15 -0.04 1.41 1.27 1t3kA13 MET 3 H -0.01 0.10 0.12 -0.55 8.47 8.14 1t3kA13 MET 3 HA -0.04 0.16 0.87 -0.75 4.52 4.76 1t3kA13 MET 3 HB2 -0.02 -0.03 0.20 -0.04 2.15 2.26 1t3kA13 MET 3 HB3 -0.06 0.14 0.09 -0.04 2.03 2.15 1t3kA13 MET 3 HG2 -0.00 -0.12 -0.16 -0.04 2.63 2.31 1t3kA13 MET 3 HG3 0.01 -0.07 0.05 -0.04 2.56 2.51 1t3kA13 MET 3 HE3 0.05 -0.02 -0.02 -0.04 2.10 2.07 1t3kA13 ALA 4 H -0.04 0.16 0.10 -0.55 8.40 8.07 1t3kA13 ALA 4 HA -0.02 0.22 0.83 -0.75 4.34 4.61 1t3kA13 ALA 4 HB3 -0.02 0.00 0.01 -0.04 1.41 1.37 1t3kA13 ARG 5 H -0.02 0.07 0.05 -0.55 8.46 8.00 1t3kA13 ARG 5 HA -0.01 -0.08 0.37 -0.75 4.34 3.87 1t3kA13 ARG 5 HB2 -0.06 0.24 0.20 -0.04 1.90 2.25 1t3kA13 ARG 5 HB3 -0.02 -0.02 -0.07 -0.04 1.80 1.64 1t3kA13 ARG 5 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.53 1t3kA13 ARG 5 HG3 -0.03 -0.18 -0.63 -0.04 1.67 0.79 1t3kA13 ARG 5 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.10 1t3kA13 ARG 5 HD3 -0.03 -0.02 -0.07 -0.04 3.22 3.06 1t3kA13 SER 6 H -0.00 0.06 0.09 -0.55 8.46 8.06 1t3kA13 SER 6 HA -0.00 0.12 0.40 -0.75 4.49 4.26 1t3kA13 SER 6 HB2 0.01 -0.12 0.23 -0.04 3.95 4.03 1t3kA13 SER 6 HB3 0.01 0.07 0.08 -0.04 3.93 4.05 1t3kA13 ILE 7 H 0.01 0.01 0.04 -0.55 8.25 7.77 1t3kA13 ILE 7 HA 0.05 0.50 0.63 -0.75 4.18 4.61 1t3kA13 ILE 7 HB 0.09 -0.02 0.16 -0.04 1.89 2.07 1t3kA13 ILE 7 HG12 0.04 0.03 0.18 -0.04 1.49 1.70 1t3kA13 ILE 7 HG13 0.04 -0.00 0.09 -0.04 1.21 1.29 1t3kA13 ILE 7 HG23 0.04 -0.02 0.10 -0.04 0.93 1.01 1t3kA13 ILE 7 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 1t3kA13 SER 8 H -0.01 0.89 0.58 -0.55 8.46 9.38 1t3kA13 SER 8 HA -0.02 0.00 0.69 -0.75 4.49 4.42 1t3kA13 SER 8 HB2 -0.09 0.42 -0.16 -0.04 3.95 4.08 1t3kA13 SER 8 HB3 -0.26 -0.01 0.10 -0.04 3.93 3.73 1t3kA13 TYR 9 H -0.35 0.12 0.18 -0.55 8.29 7.70 1t3kA13 TYR 9 HA -0.07 -0.25 0.97 -0.75 4.56 4.46 1t3kA13 TYR 9 HB2 -0.01 0.12 0.02 -0.04 3.06 3.15 1t3kA13 TYR 9 HB3 -0.03 -0.08 0.06 -0.04 2.98 2.90 1t3kA13 TYR 9 HD2 0.03 0.03 -0.28 -0.04 7.15 6.88 1t3kA13 TYR 9 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1t3kA13 ILE 10 H 0.15 0.44 0.27 -0.55 8.25 8.56 1t3kA13 ILE 10 HA 0.06 0.24 0.98 -0.75 4.18 4.72 1t3kA13 ILE 10 HB 0.03 -0.02 0.04 -0.04 1.89 1.89 1t3kA13 ILE 10 HG12 0.03 -0.02 0.06 -0.04 1.49 1.51 1t3kA13 ILE 10 HG13 0.00 0.05 -0.05 -0.04 1.21 1.17 1t3kA13 ILE 10 HG23 -0.00 0.00 0.06 -0.04 0.93 0.95 1t3kA13 ILE 10 HD13 -0.02 0.16 -0.38 -0.04 0.88 0.59 1t3kA13 THR 11 H 0.05 0.15 0.17 -0.55 8.28 8.11 1t3kA13 THR 11 HA 0.07 0.22 0.77 -0.75 4.39 4.70 1t3kA13 THR 11 HB 0.08 0.14 0.07 -0.04 4.32 4.57 1t3kA13 THR 11 HG23 0.03 -0.03 0.05 -0.04 1.22 1.23 1t3kA13 SER 12 H 0.03 0.22 0.17 -0.55 8.46 8.33 1t3kA13 SER 12 HA 0.02 0.08 0.36 -0.75 4.49 4.19 1t3kA13 SER 12 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 1t3kA13 SER 12 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 1t3kA13 THR 13 H 0.01 0.07 -0.22 -0.55 8.28 7.59 1t3kA13 THR 13 HA -0.00 0.12 0.46 -0.75 4.39 4.21 1t3kA13 THR 13 HB -0.00 0.08 0.03 -0.04 4.32 4.38 1t3kA13 THR 13 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1t3kA13 GLN 14 H 0.01 0.12 -0.33 -0.55 8.47 7.73 1t3kA13 GLN 14 HA -0.02 0.06 0.33 -0.75 4.36 3.98 1t3kA13 GLN 14 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 1t3kA13 GLN 14 HB3 0.02 -0.34 0.23 -0.04 2.02 1.88 1t3kA13 GLN 14 HG2 0.03 -0.22 -0.26 -0.04 2.40 1.90 1t3kA13 GLN 14 HG3 0.02 0.50 -0.22 -0.04 2.39 2.65 1t3kA13 GLN 14 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.85 1t3kA13 GLN 14 HE22 -0.02 -0.00 -0.14 -0.04 7.69 7.49 1t3kA13 LEU 15 H -0.01 0.37 -0.80 -0.55 8.37 7.38 1t3kA13 LEU 15 HA -0.02 0.01 0.47 -0.75 4.35 4.06 1t3kA13 LEU 15 HB2 0.01 -0.15 0.08 -0.04 1.64 1.54 1t3kA13 LEU 15 HB3 0.00 0.28 0.17 -0.04 1.64 2.04 1t3kA13 LEU 15 HG -0.00 -0.00 0.06 -0.04 1.64 1.65 1t3kA13 LEU 15 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 1t3kA13 LEU 15 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 1t3kA13 LEU 16 H -0.02 0.51 -0.08 -0.55 8.37 8.23 1t3kA13 LEU 16 HA -0.02 0.01 0.44 -0.75 4.35 4.02 1t3kA13 LEU 16 HB2 -0.01 -0.10 0.15 -0.04 1.64 1.64 1t3kA13 LEU 16 HB3 -0.02 0.26 0.26 -0.04 1.64 2.10 1t3kA13 LEU 16 HG -0.02 -0.02 -0.17 -0.04 1.64 1.39 1t3kA13 LEU 16 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1t3kA13 LEU 16 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1t3kA13 PRO 17 HA -0.13 0.12 0.57 -0.51 4.44 4.48 1t3kA13 PRO 17 HB2 -0.16 0.03 0.10 -0.04 2.28 2.20 1t3kA13 PRO 17 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.94 1t3kA13 PRO 17 HG2 -0.10 0.08 -0.09 -0.04 2.03 1.87 1t3kA13 PRO 17 HG3 -0.04 -0.04 -0.02 -0.04 2.03 1.89 1t3kA13 PRO 17 HD2 -0.07 0.21 -0.35 -0.04 3.68 3.43 1t3kA13 PRO 17 HD3 -0.04 0.14 0.15 -0.04 3.65 3.86 1t3kA13 LEU 18 H -0.14 0.27 -0.70 -0.55 8.37 7.25 1t3kA13 LEU 18 HA -0.20 0.07 0.34 -0.75 4.35 3.81 1t3kA13 LEU 18 HB2 -0.04 -0.12 0.02 -0.04 1.64 1.47 1t3kA13 LEU 18 HB3 -0.06 0.05 0.14 -0.04 1.64 1.74 1t3kA13 LEU 18 HG -0.06 0.20 -0.00 -0.04 1.64 1.74 1t3kA13 LEU 18 HD13 -0.00 -0.07 -0.20 -0.04 0.93 0.61 1t3kA13 LEU 18 HD23 -0.01 -0.07 0.09 -0.04 0.89 0.86 1t3kA13 HIS 19 H -0.16 0.17 -0.50 -0.55 8.41 7.38 1t3kA13 HIS 19 HA 0.01 0.04 0.28 -0.75 4.63 4.20 1t3kA13 HIS 19 HB2 0.01 0.08 0.43 -0.04 3.26 3.74 1t3kA13 HIS 19 HB3 0.00 -0.07 0.05 -0.04 3.20 3.14 1t3kA13 HIS 19 HD2 0.00 -0.10 -0.03 -0.04 6.97 6.79 1t3kA13 HIS 19 HE1 0.00 -0.10 -0.02 -0.04 7.75 7.58 1t3kA13 ARG 20 H 0.06 0.28 -0.82 -0.55 8.46 7.43 1t3kA13 ARG 20 HA 0.03 -0.01 0.25 -0.75 4.34 3.86 1t3kA13 ARG 20 HB2 0.02 -0.05 0.07 -0.04 1.90 1.91 1t3kA13 ARG 20 HB3 0.03 -0.04 -0.43 -0.04 1.80 1.32 1t3kA13 ARG 20 HG2 0.04 0.08 -0.01 -0.04 1.67 1.74 1t3kA13 ARG 20 HG3 0.03 -0.08 -0.08 -0.04 1.67 1.50 1t3kA13 ARG 20 HD2 0.02 -0.09 -0.01 -0.04 3.22 3.10 1t3kA13 ARG 20 HD3 0.04 0.09 0.01 -0.04 3.22 3.32 1t3kA13 ARG 21 H 0.09 0.10 -0.83 -0.55 8.46 7.26 1t3kA13 ARG 21 HA 0.03 0.18 0.77 -0.75 4.34 4.57 1t3kA13 ARG 21 HB2 0.03 0.05 -0.15 -0.04 1.90 1.79 1t3kA13 ARG 21 HB3 0.03 0.03 0.03 -0.04 1.80 1.84 1t3kA13 ARG 21 HG2 0.01 0.00 0.06 -0.04 1.67 1.71 1t3kA13 ARG 21 HG3 0.01 -0.03 0.18 -0.04 1.67 1.79 1t3kA13 ARG 21 HD2 0.01 -0.13 0.03 -0.04 3.22 3.10 1t3kA13 ARG 21 HD3 0.02 0.08 0.11 -0.04 3.22 3.39 1t3kA13 PRO 22 HA -0.01 0.16 0.59 -0.51 4.44 4.67 1t3kA13 PRO 22 HB2 0.05 0.04 0.15 -0.04 2.28 2.48 1t3kA13 PRO 22 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 1t3kA13 PRO 22 HG2 0.09 -0.01 -0.02 -0.04 2.03 2.06 1t3kA13 PRO 22 HG3 0.24 0.44 0.19 -0.04 2.03 2.85 1t3kA13 PRO 22 HD2 0.05 0.10 -0.26 -0.04 3.68 3.54 1t3kA13 PRO 22 HD3 0.10 -0.17 -0.13 -0.04 3.65 3.41 1t3kA13 ASN 23 H 0.01 0.34 -0.33 -0.55 8.53 8.00 1t3kA13 ASN 23 HA 0.01 0.09 0.21 -0.75 4.76 4.31 1t3kA13 ASN 23 HB2 0.00 -0.10 -0.07 -0.04 2.88 2.67 1t3kA13 ASN 23 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.75 1t3kA13 ASN 23 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 1t3kA13 ASN 23 HD22 -0.01 -0.04 -0.20 -0.04 7.74 7.46 1t3kA13 ILE 24 H 0.02 0.11 -0.19 -0.55 8.25 7.64 1t3kA13 ILE 24 HA 0.02 0.21 1.06 -0.75 4.18 4.73 1t3kA13 ILE 24 HB 0.02 -0.06 -0.08 -0.04 1.89 1.73 1t3kA13 ILE 24 HG12 0.02 -0.05 -0.46 -0.04 1.49 0.95 1t3kA13 ILE 24 HG13 0.03 -0.02 -0.18 -0.04 1.21 0.99 1t3kA13 ILE 24 HG23 0.04 0.02 -0.36 -0.04 0.93 0.58 1t3kA13 ILE 24 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1t3kA13 ALA 25 H 0.03 0.57 0.30 -0.55 8.40 8.75 1t3kA13 ALA 25 HA 0.02 0.07 0.63 -0.75 4.34 4.31 1t3kA13 ALA 25 HB3 0.03 0.02 -0.07 -0.04 1.41 1.34 1t3kA13 ILE 26 H 0.03 0.13 0.17 -0.55 8.25 8.04 1t3kA13 ILE 26 HA 0.05 0.24 1.14 -0.75 4.18 4.85 1t3kA13 ILE 26 HB 0.01 -0.08 0.09 -0.04 1.89 1.87 1t3kA13 ILE 26 HG12 0.00 -0.08 -0.11 -0.04 1.49 1.26 1t3kA13 ILE 26 HG13 0.01 0.06 -0.18 -0.04 1.21 1.06 1t3kA13 ILE 26 HG23 0.03 0.03 -0.24 -0.04 0.93 0.71 1t3kA13 ILE 26 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1t3kA13 ILE 27 H 0.12 0.51 0.22 -0.55 8.25 8.54 1t3kA13 ILE 27 HA 0.16 0.17 0.82 -0.75 4.18 4.58 1t3kA13 ILE 27 HB 0.15 0.05 -0.07 -0.04 1.89 1.98 1t3kA13 ILE 27 HG12 0.22 -0.05 -0.18 -0.04 1.49 1.44 1t3kA13 ILE 27 HG13 0.38 0.03 -0.12 -0.04 1.21 1.45 1t3kA13 ILE 27 HG23 0.21 0.00 -0.14 -0.04 0.93 0.96 1t3kA13 ILE 27 HD13 0.22 0.01 -0.12 -0.04 0.88 0.95 1t3kA13 ASP 28 H 0.27 0.58 0.27 -0.55 8.40 8.98 1t3kA13 ASP 28 HA 0.06 -0.02 0.87 -0.75 4.63 4.79 1t3kA13 ASP 28 HB2 0.04 -0.01 -0.36 -0.04 2.71 2.33 1t3kA13 ASP 28 HB3 0.13 0.12 -0.17 -0.04 2.70 2.74 1t3kA13 VAL 29 H -0.08 0.19 0.08 -0.55 8.24 7.88 1t3kA13 VAL 29 HA -0.41 0.26 0.69 -0.75 4.13 3.91 1t3kA13 VAL 29 HB -2.02 0.11 -0.26 -0.04 2.12 -0.09 1t3kA13 VAL 29 HG13 -0.20 -0.00 -0.04 -0.04 0.97 0.69 1t3kA13 VAL 29 HG23 -0.57 -0.05 -0.43 -0.04 0.95 -0.14 1t3kA13 ARG 30 H -0.18 0.28 0.34 -0.55 8.46 8.35 1t3kA13 ARG 30 HA -0.14 0.06 0.38 -0.75 4.34 3.89 1t3kA13 ARG 30 HB2 -0.03 0.03 0.21 -0.04 1.90 2.07 1t3kA13 ARG 30 HB3 -0.05 0.08 0.23 -0.04 1.80 2.02 1t3kA13 ARG 30 HG2 0.03 -0.10 -0.13 -0.04 1.67 1.43 1t3kA13 ARG 30 HG3 -0.04 -0.09 -0.69 -0.04 1.67 0.82 1t3kA13 ARG 30 HD2 -0.05 0.27 -0.24 -0.04 3.22 3.15 1t3kA13 ARG 30 HD3 0.00 -0.00 -0.11 -0.04 3.22 3.08 1t3kA13 ASP 31 H -0.14 0.04 0.34 -0.55 8.40 8.08 1t3kA13 ASP 31 HA -0.10 0.02 0.36 -0.75 4.63 4.17 1t3kA13 ASP 31 HB2 -0.09 0.25 -0.11 -0.04 2.71 2.72 1t3kA13 ASP 31 HB3 -0.09 -0.02 0.18 -0.04 2.70 2.73 1t3kA13 GLU 32 H -0.09 0.17 0.13 -0.55 8.60 8.27 1t3kA13 GLU 32 HA -0.13 0.09 0.44 -0.75 4.29 3.94 1t3kA13 GLU 32 HB2 -0.08 0.19 0.25 -0.04 2.09 2.41 1t3kA13 GLU 32 HB3 -0.08 0.03 0.07 -0.04 1.99 1.97 1t3kA13 GLU 32 HG2 -0.06 -0.11 -0.05 -0.04 2.34 2.07 1t3kA13 GLU 32 HG3 -0.04 0.14 -0.13 -0.04 2.34 2.26 1t3kA13 GLU 33 H -0.14 0.97 0.14 -0.55 8.60 9.03 1t3kA13 GLU 33 HA -0.67 0.07 0.37 -0.75 4.29 3.30 1t3kA13 GLU 33 HB2 -0.05 0.03 -0.01 -0.04 2.09 2.02 1t3kA13 GLU 33 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.92 1t3kA13 GLU 33 HG2 0.06 0.00 0.05 -0.04 2.34 2.41 1t3kA13 GLU 33 HG3 0.08 -0.07 -0.03 -0.04 2.34 2.28 1t3kA13 ARG 34 H -0.13 -0.06 -0.99 -0.55 8.46 6.73 1t3kA13 ARG 34 HA 0.10 0.14 0.28 -0.75 4.34 4.10 1t3kA13 ARG 34 HB2 -0.04 -0.18 -0.10 -0.04 1.90 1.53 1t3kA13 ARG 34 HB3 -0.04 0.07 -0.15 -0.04 1.80 1.63 1t3kA13 ARG 34 HG2 0.01 0.10 -0.01 -0.04 1.67 1.73 1t3kA13 ARG 34 HG3 0.02 0.07 -0.04 -0.04 1.67 1.68 1t3kA13 ARG 34 HD2 -0.06 -0.05 -0.09 -0.04 3.22 2.98 1t3kA13 ARG 34 HD3 -0.04 -0.12 -0.07 -0.04 3.22 2.95 1t3kA13 ASN 35 H -0.28 0.53 -0.40 -0.55 8.53 7.83 1t3kA13 ASN 35 HA -0.03 0.11 0.47 -0.75 4.76 4.55 1t3kA13 ASN 35 HB2 -0.28 0.21 0.19 -0.04 2.88 2.96 1t3kA13 ASN 35 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1t3kA13 ASN 35 HD21 -0.08 -0.12 -0.05 -0.04 7.03 6.73 1t3kA13 ASN 35 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 1t3kA13 TYR 36 H -0.56 0.07 -0.05 -0.55 8.29 7.19 1t3kA13 TYR 36 HA 0.01 0.10 0.38 -0.75 4.56 4.29 1t3kA13 TYR 36 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 1t3kA13 TYR 36 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 1t3kA13 TYR 36 HD2 0.04 0.02 -0.00 -0.04 7.15 7.17 1t3kA13 TYR 36 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 1t3kA13 ASP 37 H -0.03 0.34 -0.22 -0.55 8.40 7.94 1t3kA13 ASP 37 HA -0.24 -0.01 0.23 -0.75 4.63 3.86 1t3kA13 ASP 37 HB2 0.05 0.16 -0.41 -0.04 2.71 2.47 1t3kA13 ASP 37 HB3 0.06 0.03 0.08 -0.04 2.70 2.82 1t3kA13 GLY 38 H -0.07 -0.07 -0.41 -0.55 8.43 7.34 1t3kA13 GLY 38 HA2 -0.08 0.01 0.22 -0.51 4.01 3.65 1t3kA13 GLY 38 HA3 -0.10 -0.03 0.23 -0.51 4.01 3.60 1t3kA13 HIS 39 H -0.07 -0.06 0.19 -0.55 8.41 7.92 1t3kA13 HIS 39 HA -0.14 0.34 0.67 -0.75 4.63 4.75 1t3kA13 HIS 39 HB2 -0.05 -0.05 0.05 -0.04 3.26 3.17 1t3kA13 HIS 39 HB3 -0.06 -0.29 0.42 -0.04 3.20 3.23 1t3kA13 HIS 39 HD2 -0.09 -0.01 0.17 -0.04 6.97 7.00 1t3kA13 HIS 39 HE1 0.00 -0.07 0.04 -0.04 7.75 7.68 1t3kA13 ILE 40 H -0.17 0.03 0.20 -0.55 8.25 7.77 1t3kA13 ILE 40 HA -0.13 0.20 0.70 -0.75 4.18 4.20 1t3kA13 ILE 40 HB -0.25 -0.48 0.34 -0.04 1.89 1.46 1t3kA13 ILE 40 HG12 -1.65 0.04 0.15 -0.04 1.49 -0.01 1t3kA13 ILE 40 HG13 -0.35 0.06 0.29 -0.04 1.21 1.18 1t3kA13 ILE 40 HG23 -0.97 0.02 0.00 -0.04 0.93 -0.06 1t3kA13 ILE 40 HD13 0.20 -0.01 0.13 -0.04 0.88 1.16 1t3kA13 ALA 41 H -0.14 -0.11 -1.18 -0.55 8.40 6.43 1t3kA13 ALA 41 HA -0.14 -0.01 0.41 -0.75 4.34 3.84 1t3kA13 ALA 41 HB3 -0.23 -0.01 -0.20 -0.04 1.41 0.94 1t3kA13 GLY 42 H -0.05 0.03 -0.43 -0.55 8.43 7.43 1t3kA13 GLY 42 HA2 0.00 -0.04 0.21 -0.51 4.01 3.67 1t3kA13 GLY 42 HA3 -0.01 0.06 0.02 -0.51 4.01 3.58 1t3kA13 SER 43 H 0.01 0.06 0.08 -0.55 8.46 8.05 1t3kA13 SER 43 HA 0.03 -0.04 0.42 -0.75 4.49 4.15 1t3kA13 SER 43 HB2 0.01 0.13 -0.16 -0.04 3.95 3.88 1t3kA13 SER 43 HB3 0.03 0.11 -0.02 -0.04 3.93 4.00 1t3kA13 LEU 44 H 0.08 0.44 0.25 -0.55 8.37 8.59 1t3kA13 LEU 44 HA 0.13 0.22 0.95 -0.75 4.35 4.90 1t3kA13 LEU 44 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.58 1t3kA13 LEU 44 HB3 0.03 0.07 -0.08 -0.04 1.64 1.61 1t3kA13 LEU 44 HG 0.14 -0.20 0.33 -0.04 1.64 1.87 1t3kA13 LEU 44 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 1t3kA13 LEU 44 HD23 0.04 0.06 -0.11 -0.04 0.89 0.84 1t3kA13 HIS 45 H 0.33 0.24 0.13 -0.55 8.41 8.57 1t3kA13 HIS 45 HA 0.13 0.28 0.98 -0.75 4.63 5.27 1t3kA13 HIS 45 HB2 -0.02 -0.11 -0.05 -0.04 3.26 3.04 1t3kA13 HIS 45 HB3 -0.03 0.09 -0.06 -0.04 3.20 3.16 1t3kA13 HIS 45 HD2 -0.04 -0.13 -0.22 -0.04 6.97 6.54 1t3kA13 HIS 45 HE1 0.20 0.04 0.03 -0.04 7.75 7.97 1t3kA13 TYR 46 H 0.03 0.39 0.32 -0.55 8.29 8.49 1t3kA13 TYR 46 HA -0.19 0.13 0.48 -0.75 4.56 4.23 1t3kA13 TYR 46 HB2 -0.07 -0.25 0.21 -0.04 3.06 2.90 1t3kA13 TYR 46 HB3 -0.12 0.25 -0.10 -0.04 2.98 2.97 1t3kA13 TYR 46 HD2 0.00 -0.05 -0.18 -0.04 7.15 6.88 1t3kA13 TYR 46 HE2 0.07 -0.10 -0.22 -0.04 6.85 6.57 1t3kA13 ALA 47 H 0.10 0.19 0.17 -0.55 8.40 8.32 1t3kA13 ALA 47 HA -0.21 -0.03 1.00 -0.75 4.34 4.34 1t3kA13 ALA 47 HB3 -0.09 0.04 0.13 -0.04 1.41 1.46 1t3kA13 SER 48 H -0.24 0.23 0.12 -0.55 8.46 8.02 1t3kA13 SER 48 HA -0.67 0.13 0.65 -0.75 4.49 3.84 1t3kA13 SER 48 HB2 -1.86 0.09 0.15 -0.04 3.95 2.29 1t3kA13 SER 48 HB3 -0.66 0.01 0.05 -0.04 3.93 3.30 1t3kA13 GLY 49 H -0.00 -0.01 -0.67 -0.55 8.43 7.21 1t3kA13 GLY 49 HA2 0.06 0.26 0.66 -0.51 4.01 4.48 1t3kA13 GLY 49 HA3 0.04 0.08 0.26 -0.51 4.01 3.87 1t3kA13 SER 50 H 0.24 0.07 -0.06 -0.55 8.46 8.17 1t3kA13 SER 50 HA 0.10 0.27 0.78 -0.75 4.49 4.89 1t3kA13 SER 50 HB2 0.06 0.00 -0.11 -0.04 3.95 3.86 1t3kA13 SER 50 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 1t3kA13 PHE 51 H 0.64 0.09 -0.16 -0.55 8.34 8.35 1t3kA13 PHE 51 HA 0.33 0.10 0.38 -0.75 4.62 4.68 1t3kA13 PHE 51 HB2 0.02 0.04 0.09 -0.04 3.15 3.26 1t3kA13 PHE 51 HB3 -0.02 0.09 0.15 -0.04 3.06 3.24 1t3kA13 PHE 51 HD2 -0.01 -0.14 -0.17 -0.04 7.28 6.92 1t3kA13 PHE 51 HE2 -0.02 0.07 -0.02 -0.04 7.38 7.36 1t3kA13 PHE 51 HZ -0.02 0.04 -0.02 -0.04 7.32 7.27 1t3kA13 ASP 52 H -0.04 -0.02 -0.77 -0.55 8.40 7.02 1t3kA13 ASP 52 HA -0.37 0.22 0.91 -0.75 4.63 4.63 1t3kA13 ASP 52 HB2 -0.35 0.06 -0.11 -0.04 2.71 2.27 1t3kA13 ASP 52 HB3 -0.46 0.09 0.02 -0.04 2.70 2.30 1t3kA13 ASP 53 H -0.06 0.07 -0.21 -0.55 8.40 7.65 1t3kA13 ASP 53 HA -0.38 0.26 0.85 -0.75 4.63 4.61 1t3kA13 ASP 53 HB2 -0.04 -0.03 0.09 -0.04 2.71 2.69 1t3kA13 ASP 53 HB3 -0.02 0.06 0.17 -0.04 2.70 2.87 1t3kA13 LYS 54 H 0.20 0.00 -0.15 -0.55 8.42 7.92 1t3kA13 LYS 54 HA 0.12 0.27 0.94 -0.75 4.32 4.89 1t3kA13 LYS 54 HB2 0.05 0.03 0.02 -0.04 1.87 1.93 1t3kA13 LYS 54 HB3 -0.15 0.01 -0.07 -0.04 1.79 1.54 1t3kA13 LYS 54 HG2 -0.05 -0.04 -0.19 -0.04 1.46 1.14 1t3kA13 LYS 54 HG3 -0.30 -0.07 -0.11 -0.04 1.46 0.94 1t3kA13 LYS 54 HD2 -0.30 0.12 0.04 -0.04 1.69 1.51 1t3kA13 LYS 54 HD3 -0.28 0.00 -0.06 -0.04 1.68 1.31 1t3kA13 LYS 54 HE2 -0.37 -0.03 -0.07 -0.04 2.99 2.47 1t3kA13 LYS 54 HE3 -0.29 -0.03 -0.02 -0.04 2.99 2.61 1t3kA13 ILE 55 H 0.36 0.09 -0.07 -0.55 8.25 8.08 1t3kA13 ILE 55 HA 0.06 0.12 0.31 -0.75 4.18 3.91 1t3kA13 ILE 55 HB -0.13 -0.02 0.02 -0.04 1.89 1.71 1t3kA13 ILE 55 HG12 0.41 -0.16 -0.04 -0.04 1.49 1.66 1t3kA13 ILE 55 HG13 0.17 0.09 0.13 -0.04 1.21 1.56 1t3kA13 ILE 55 HG23 -0.00 0.04 0.06 -0.04 0.93 0.98 1t3kA13 ILE 55 HD13 0.18 -0.02 -0.02 -0.04 0.88 0.98 1t3kA13 SER 56 H -1.20 0.17 -0.33 -0.55 8.46 6.55 1t3kA13 SER 56 HA -0.39 0.11 0.63 -0.75 4.49 4.09 1t3kA13 SER 56 HB2 -2.36 0.01 -0.09 -0.04 3.95 1.47 1t3kA13 SER 56 HB3 -0.57 0.14 -0.13 -0.04 3.93 3.33 1t3kA13 HIS 57 H 0.13 0.06 -0.87 -0.55 8.41 7.18 1t3kA13 HIS 57 HA 0.02 0.11 0.36 -0.75 4.63 4.36 1t3kA13 HIS 57 HB2 0.08 0.22 0.17 -0.04 3.26 3.70 1t3kA13 HIS 57 HB3 0.00 0.13 0.14 -0.04 3.20 3.43 1t3kA13 HIS 57 HD2 0.02 0.02 0.04 -0.04 6.97 7.01 1t3kA13 HIS 57 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 1t3kA13 LEU 58 H 0.03 0.37 -0.43 -0.55 8.37 7.79 1t3kA13 LEU 58 HA -0.01 0.14 0.37 -0.75 4.35 4.11 1t3kA13 LEU 58 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.55 1t3kA13 LEU 58 HB3 -0.01 0.17 0.00 -0.04 1.64 1.76 1t3kA13 LEU 58 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 1t3kA13 LEU 58 HD13 0.02 0.02 -0.13 -0.04 0.93 0.79 1t3kA13 LEU 58 HD23 0.01 -0.00 -0.22 -0.04 0.89 0.64 1t3kA13 VAL 59 H -0.12 -0.08 -0.51 -0.55 8.24 6.99 1t3kA13 VAL 59 HA -0.08 0.02 0.33 -0.75 4.13 3.64 1t3kA13 VAL 59 HB -0.21 0.15 0.25 -0.04 2.12 2.27 1t3kA13 VAL 59 HG13 -0.10 -0.03 -0.11 -0.04 0.97 0.69 1t3kA13 VAL 59 HG23 -0.20 -0.01 0.02 -0.04 0.95 0.72 1t3kA13 GLN 60 H -0.11 0.45 -0.55 -0.55 8.47 7.71 1t3kA13 GLN 60 HA -0.08 0.03 0.44 -0.75 4.36 4.00 1t3kA13 GLN 60 HB2 -0.18 0.17 0.12 -0.04 2.15 2.21 1t3kA13 GLN 60 HB3 -0.14 -0.03 -0.03 -0.04 2.02 1.78 1t3kA13 GLN 60 HG2 -0.07 -0.04 -0.02 -0.04 2.40 2.23 1t3kA13 GLN 60 HG3 -0.06 -0.03 0.01 -0.04 2.39 2.27 1t3kA13 GLN 60 HE21 -0.05 0.02 -0.06 -0.04 6.97 6.83 1t3kA13 GLN 60 HE22 -0.06 -0.05 -0.16 -0.04 7.69 7.38 1t3kA13 ASN 61 H -0.10 0.16 -0.52 -0.55 8.53 7.53 1t3kA13 ASN 61 HA -0.06 0.14 0.84 -0.75 4.76 4.92 1t3kA13 ASN 61 HB2 -0.08 0.04 0.09 -0.04 2.88 2.89 1t3kA13 ASN 61 HB3 -0.04 -0.02 0.16 -0.04 2.79 2.85 1t3kA13 ASN 61 HD21 -0.18 -0.14 -0.55 -0.04 7.03 6.12 1t3kA13 ASN 61 HD22 -0.15 -0.04 -0.13 -0.04 7.74 7.38 1t3kA13 VAL 62 H -0.05 0.20 -0.52 -0.55 8.24 7.32 1t3kA13 VAL 62 HA -0.02 0.07 0.27 -0.75 4.13 3.70 1t3kA13 VAL 62 HB -0.02 0.11 -0.01 -0.04 2.12 2.15 1t3kA13 VAL 62 HG13 -0.04 0.00 0.11 -0.04 0.97 1.00 1t3kA13 VAL 62 HG23 -0.03 -0.02 -0.00 -0.04 0.95 0.86 1t3kA13 LYS 63 H -0.03 0.10 -0.30 -0.55 8.42 7.63 1t3kA13 LYS 63 HA -0.02 -0.01 0.23 -0.75 4.32 3.76 1t3kA13 LYS 63 HB2 -0.01 0.29 -0.43 -0.04 1.87 1.68 1t3kA13 LYS 63 HB3 -0.01 -0.08 0.22 -0.04 1.79 1.88 1t3kA13 LYS 63 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1t3kA13 LYS 63 HG3 -0.02 -0.05 -0.06 -0.04 1.46 1.29 1t3kA13 LYS 63 HD2 -0.01 0.28 -0.12 -0.04 1.69 1.79 1t3kA13 LYS 63 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 1t3kA13 LYS 63 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1t3kA13 LYS 63 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 1t3kA13 ASP 64 H -0.02 0.01 -0.64 -0.55 8.40 7.21 1t3kA13 ASP 64 HA -0.01 0.01 0.28 -0.75 4.63 4.15 1t3kA13 ASP 64 HB2 -0.01 0.16 0.29 -0.04 2.71 3.11 1t3kA13 ASP 64 HB3 -0.01 -0.04 0.02 -0.04 2.70 2.64 1t3kA13 LYS 65 H -0.01 0.80 -0.04 -0.55 8.42 8.62 1t3kA13 LYS 65 HA -0.01 0.00 0.56 -0.75 4.32 4.12 1t3kA13 LYS 65 HB2 -0.01 0.11 0.24 -0.04 1.87 2.17 1t3kA13 LYS 65 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.83 1t3kA13 LYS 65 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.39 1t3kA13 LYS 65 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 1t3kA13 LYS 65 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1t3kA13 LYS 65 HD3 -0.01 0.04 0.08 -0.04 1.68 1.76 1t3kA13 LYS 65 HE2 -0.00 -0.03 0.07 -0.04 2.99 2.99 1t3kA13 LYS 65 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 1t3kA13 ASP 66 H -0.00 0.24 0.23 -0.55 8.40 8.33 1t3kA13 ASP 66 HA 0.01 0.03 0.59 -0.75 4.63 4.51 1t3kA13 ASP 66 HB2 -0.01 0.16 -0.34 -0.04 2.71 2.48 1t3kA13 ASP 66 HB3 0.00 -0.14 0.00 -0.04 2.70 2.52 1t3kA13 THR 67 H 0.02 0.23 0.19 -0.55 8.28 8.17 1t3kA13 THR 67 HA 0.02 -0.22 1.11 -0.75 4.39 4.54 1t3kA13 THR 67 HB 0.02 0.00 0.34 -0.04 4.32 4.65 1t3kA13 THR 67 HG23 0.03 -0.03 0.02 -0.04 1.22 1.19 1t3kA13 LEU 68 H 0.05 0.36 0.20 -0.55 8.37 8.43 1t3kA13 LEU 68 HA 0.05 0.46 1.22 -0.75 4.35 5.33 1t3kA13 LEU 68 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 1t3kA13 LEU 68 HB3 0.13 -0.08 -0.10 -0.04 1.64 1.55 1t3kA13 LEU 68 HG 0.04 0.03 -0.36 -0.04 1.64 1.31 1t3kA13 LEU 68 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 1t3kA13 LEU 68 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 1t3kA13 VAL 69 H 0.05 0.60 0.45 -0.55 8.24 8.79 1t3kA13 VAL 69 HA -0.14 0.44 1.24 -0.75 4.13 4.92 1t3kA13 VAL 69 HB -0.08 0.03 -0.19 -0.04 2.12 1.84 1t3kA13 VAL 69 HG13 0.00 0.05 -0.20 -0.04 0.97 0.78 1t3kA13 VAL 69 HG23 -0.04 -0.06 -0.18 -0.04 0.95 0.62 1t3kA13 PHE 70 H -0.81 0.38 0.26 -0.55 8.34 7.62 1t3kA13 PHE 70 HA 0.01 0.40 1.04 -0.75 4.62 5.31 1t3kA13 PHE 70 HB2 -0.11 -0.07 0.04 -0.04 3.15 2.97 1t3kA13 PHE 70 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.00 1t3kA13 PHE 70 HD2 -0.19 -0.12 -0.16 -0.04 7.28 6.77 1t3kA13 PHE 70 HE2 -0.04 -0.01 -0.28 -0.04 7.38 7.00 1t3kA13 PHE 70 HZ 0.01 0.07 -0.21 -0.04 7.32 7.15 1t3kA13 HIS 71 H 0.16 0.61 0.25 -0.55 8.41 8.88 1t3kA13 HIS 71 HA 0.09 -0.11 0.39 -0.75 4.63 4.24 1t3kA13 HIS 71 HB2 -0.01 0.34 0.42 -0.04 3.26 3.97 1t3kA13 HIS 71 HB3 0.02 -0.17 0.22 -0.04 3.20 3.23 1t3kA13 HIS 71 HD2 0.09 -0.15 0.15 -0.04 6.97 7.02 1t3kA13 HIS 71 HE1 0.04 0.21 -0.16 -0.04 7.75 7.81 1t3kA13 SER 72 H 0.09 0.17 -0.04 -0.55 8.46 8.14 1t3kA13 SER 72 HA -0.26 0.01 0.13 -0.75 4.49 3.61 1t3kA13 SER 72 HB2 -0.03 0.04 -0.55 -0.04 3.95 3.37 1t3kA13 SER 72 HB3 -0.18 0.13 -0.04 -0.04 3.93 3.80 1t3kA13 ALA 73 H -0.02 -0.30 -0.73 -0.55 8.40 6.81 1t3kA13 ALA 73 HA -0.25 0.20 0.52 -0.75 4.34 4.06 1t3kA13 ALA 73 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 1t3kA13 LEU 74 H 0.17 -0.11 0.01 -0.55 8.37 7.89 1t3kA13 LEU 74 HA 0.20 0.38 0.95 -0.75 4.35 5.12 1t3kA13 LEU 74 HB2 0.13 -0.34 0.15 -0.04 1.64 1.53 1t3kA13 LEU 74 HB3 0.10 0.16 0.10 -0.04 1.64 1.96 1t3kA13 LEU 74 HG 0.12 0.06 -0.36 -0.04 1.64 1.42 1t3kA13 LEU 74 HD13 0.20 -0.04 0.03 -0.04 0.93 1.08 1t3kA13 LEU 74 HD23 0.07 0.04 0.01 -0.04 0.89 0.97 1t3kA13 SER 75 H -0.00 -0.02 0.16 -0.55 8.46 8.05 1t3kA13 SER 75 HA -2.05 0.04 0.31 -0.75 4.49 2.03 1t3kA13 SER 75 HB2 -0.08 -0.23 -0.40 -0.04 3.95 3.20 1t3kA13 SER 75 HB3 -0.12 0.23 0.22 -0.04 3.93 4.22 1t3kA13 GLN 76 H -0.01 -0.21 -0.33 -0.55 8.47 7.38 1t3kA13 GLN 76 HA -0.03 0.31 0.74 -0.75 4.36 4.63 1t3kA13 GLN 76 HB2 0.05 -0.28 0.18 -0.04 2.15 2.06 1t3kA13 GLN 76 HB3 0.01 0.14 0.04 -0.04 2.02 2.17 1t3kA13 GLN 76 HG2 0.00 0.14 -0.04 -0.04 2.40 2.46 1t3kA13 GLN 76 HG3 0.02 -0.11 -0.28 -0.04 2.39 1.97 1t3kA13 GLN 76 HE21 0.04 0.03 0.02 -0.04 6.97 7.02 1t3kA13 GLN 76 HE22 0.02 0.08 0.02 -0.04 7.69 7.77 1t3kA13 VAL 77 H 0.12 -0.18 0.21 -0.55 8.24 7.83 1t3kA13 VAL 77 HA 0.14 0.24 0.60 -0.75 4.13 4.35 1t3kA13 VAL 77 HB 0.06 0.03 0.12 -0.04 2.12 2.29 1t3kA13 VAL 77 HG13 0.04 0.03 -0.11 -0.04 0.97 0.90 1t3kA13 VAL 77 HG23 0.05 0.00 -0.08 -0.04 0.95 0.87 1t3kA13 ARG 78 H 0.16 -0.18 0.21 -0.55 8.46 8.11 1t3kA13 ARG 78 HA 0.04 0.22 0.60 -0.75 4.34 4.45 1t3kA13 ARG 78 HB2 0.11 -0.12 0.18 -0.04 1.90 2.02 1t3kA13 ARG 78 HB3 0.04 0.07 0.04 -0.04 1.80 1.91 1t3kA13 ARG 78 HG2 0.02 0.09 0.07 -0.04 1.67 1.80 1t3kA13 ARG 78 HG3 0.02 0.06 0.08 -0.04 1.67 1.79 1t3kA13 ARG 78 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1t3kA13 ARG 78 HD3 0.06 -0.12 0.08 -0.04 3.22 3.20 1t3kA13 GLY 79 H 0.31 -0.05 -0.17 -0.55 8.43 7.96 1t3kA13 GLY 79 HA2 -0.13 0.00 0.26 -0.51 4.01 3.64 1t3kA13 GLY 79 HA3 -0.61 0.15 0.17 -0.51 4.01 3.21 1t3kA13 PRO 80 HA -0.16 0.08 0.34 -0.51 4.44 4.19 1t3kA13 PRO 80 HB2 0.02 0.07 -0.06 -0.04 2.28 2.27 1t3kA13 PRO 80 HB3 0.11 0.07 0.05 -0.04 2.02 2.21 1t3kA13 PRO 80 HG2 0.06 0.21 0.06 -0.04 2.03 2.32 1t3kA13 PRO 80 HG3 0.11 0.07 0.03 -0.04 2.03 2.20 1t3kA13 PRO 80 HD2 0.11 -0.16 -0.76 -0.04 3.68 2.83 1t3kA13 PRO 80 HD3 0.19 0.15 -0.07 -0.04 3.65 3.88 1t3kA13 THR 81 H -0.03 0.24 -0.35 -0.55 8.28 7.59 1t3kA13 THR 81 HA -0.05 0.06 0.43 -0.75 4.39 4.08 1t3kA13 THR 81 HB -0.03 0.04 0.14 -0.04 4.32 4.42 1t3kA13 THR 81 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 1t3kA13 CYS 82 H -0.15 0.55 -0.17 -0.55 8.50 8.18 1t3kA13 CYS 82 HA -0.08 0.03 0.43 -0.75 4.58 4.20 1t3kA13 CYS 82 HB2 -0.27 0.15 0.13 -0.04 2.97 2.94 1t3kA13 CYS 82 HB3 -0.09 -0.07 0.06 -0.04 2.97 2.84 1t3kA13 ALA 83 H -0.56 0.38 -0.25 -0.55 8.40 7.42 1t3kA13 ALA 83 HA -0.35 0.01 0.43 -0.75 4.34 3.67 1t3kA13 ALA 83 HB3 -0.64 0.05 0.09 -0.04 1.41 0.86 1t3kA13 ARG 84 H -0.16 0.41 -0.33 -0.55 8.46 7.83 1t3kA13 ARG 84 HA -0.05 0.04 0.41 -0.75 4.34 3.99 1t3kA13 ARG 84 HB2 -0.05 0.03 0.28 -0.04 1.90 2.13 1t3kA13 ARG 84 HB3 -0.01 -0.01 0.02 -0.04 1.80 1.75 1t3kA13 ARG 84 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 1t3kA13 ARG 84 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.66 1t3kA13 ARG 84 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1t3kA13 ARG 84 HD3 -0.04 0.10 -0.03 -0.04 3.22 3.20 1t3kA13 ARG 85 H -0.03 0.39 -0.37 -0.55 8.46 7.89 1t3kA13 ARG 85 HA 0.05 0.04 0.48 -0.75 4.34 4.16 1t3kA13 ARG 85 HB2 0.09 0.25 0.20 -0.04 1.90 2.40 1t3kA13 ARG 85 HB3 0.28 -0.04 0.09 -0.04 1.80 2.08 1t3kA13 ARG 85 HG2 0.38 -0.04 0.01 -0.04 1.67 1.98 1t3kA13 ARG 85 HG3 0.08 0.23 0.08 -0.04 1.67 2.02 1t3kA13 ARG 85 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 1t3kA13 ARG 85 HD3 0.23 -0.10 -0.03 -0.04 3.22 3.28 1t3kA13 LEU 86 H -0.04 0.34 -0.27 -0.55 8.37 7.86 1t3kA13 LEU 86 HA 0.03 -0.06 0.42 -0.75 4.35 4.00 1t3kA13 LEU 86 HB2 -0.07 0.01 0.25 -0.04 1.64 1.79 1t3kA13 LEU 86 HB3 -0.03 0.07 0.04 -0.04 1.64 1.68 1t3kA13 LEU 86 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1t3kA13 LEU 86 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 1t3kA13 LEU 86 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1t3kA13 VAL 87 H -0.03 0.41 -0.39 -0.55 8.24 7.68 1t3kA13 VAL 87 HA -0.01 0.00 0.38 -0.75 4.13 3.75 1t3kA13 VAL 87 HB -0.01 0.27 0.13 -0.04 2.12 2.46 1t3kA13 VAL 87 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.90 1t3kA13 VAL 87 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 1t3kA13 ASN 88 H -0.02 0.26 -0.35 -0.55 8.53 7.87 1t3kA13 ASN 88 HA -0.04 0.04 0.40 -0.75 4.76 4.41 1t3kA13 ASN 88 HB2 -0.10 -0.05 0.10 -0.04 2.88 2.79 1t3kA13 ASN 88 HB3 -0.07 0.00 0.29 -0.04 2.79 2.97 1t3kA13 ASN 88 HD21 -0.22 0.11 0.22 -0.04 7.03 7.10 1t3kA13 ASN 88 HD22 -0.63 -0.08 -0.17 -0.04 7.74 6.82 1t3kA13 TYR 89 H 0.04 0.50 -0.01 -0.55 8.29 8.27 1t3kA13 TYR 89 HA -0.10 0.12 0.54 -0.75 4.56 4.37 1t3kA13 TYR 89 HB2 -0.10 0.05 0.20 -0.04 3.06 3.17 1t3kA13 TYR 89 HB3 -0.05 0.01 0.13 -0.04 2.98 3.04 1t3kA13 TYR 89 HD2 -0.03 -0.18 -0.16 -0.04 7.15 6.74 1t3kA13 TYR 89 HE2 0.00 0.06 -0.40 -0.04 6.85 6.47 1t3kA13 LEU 90 H 0.06 0.55 -0.01 -0.55 8.37 8.43 1t3kA13 LEU 90 HA -0.00 -0.12 0.37 -0.75 4.35 3.84 1t3kA13 LEU 90 HB2 -0.01 0.02 0.07 -0.04 1.64 1.67 1t3kA13 LEU 90 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.59 1t3kA13 LEU 90 HG 0.01 0.08 0.27 -0.04 1.64 1.96 1t3kA13 LEU 90 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.79 1t3kA13 LEU 90 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.64 1t3kA13 ASP 91 H 0.03 0.26 -0.79 -0.55 8.40 7.36 1t3kA13 ASP 91 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1t3kA13 ASP 91 HB2 -0.00 0.22 0.16 -0.04 2.71 3.05 1t3kA13 ASP 91 HB3 -0.01 0.12 0.13 -0.04 2.70 2.90 1t3kA13 GLU 92 H 0.05 0.28 -0.14 -0.55 8.60 8.25 1t3kA13 GLU 92 HA -0.01 -0.04 0.44 -0.75 4.29 3.93 1t3kA13 GLU 92 HB2 -0.04 -0.00 0.32 -0.04 2.09 2.32 1t3kA13 GLU 92 HB3 0.09 -0.08 0.16 -0.04 1.99 2.12 1t3kA13 GLU 92 HG2 -0.07 -0.02 0.08 -0.04 2.34 2.28 1t3kA13 GLU 92 HG3 -0.20 -0.07 0.04 -0.04 2.34 2.07 1t3kA13 LYS 93 H 0.17 0.30 -0.08 -0.55 8.42 8.26 1t3kA13 LYS 93 HA 0.04 0.11 0.29 -0.75 4.32 4.01 1t3kA13 LYS 93 HB2 0.03 0.33 0.35 -0.04 1.87 2.54 1t3kA13 LYS 93 HB3 0.07 -0.13 -0.08 -0.04 1.79 1.60 1t3kA13 LYS 93 HG2 0.04 -0.09 0.09 -0.04 1.46 1.45 1t3kA13 LYS 93 HG3 0.02 0.08 0.01 -0.04 1.46 1.53 1t3kA13 LYS 93 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 1t3kA13 LYS 93 HD3 0.01 -0.07 0.02 -0.04 1.68 1.61 1t3kA13 LYS 93 HE2 0.01 -0.07 0.04 -0.04 2.99 2.92 1t3kA13 LYS 93 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1t3kA13 LYS 94 H 0.02 0.35 0.12 -0.55 8.42 8.36 1t3kA13 LYS 94 HA -0.08 0.14 0.70 -0.75 4.32 4.32 1t3kA13 LYS 94 HB2 -0.20 -0.13 0.12 -0.04 1.87 1.62 1t3kA13 LYS 94 HB3 -0.13 -0.06 -0.03 -0.04 1.79 1.54 1t3kA13 LYS 94 HG2 -0.06 0.16 0.09 -0.04 1.46 1.61 1t3kA13 LYS 94 HG3 -0.07 -0.10 0.09 -0.04 1.46 1.34 1t3kA13 LYS 94 HD2 -0.01 0.12 0.20 -0.04 1.69 1.95 1t3kA13 LYS 94 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 1t3kA13 LYS 94 HE2 -0.02 -0.01 -0.20 -0.04 2.99 2.72 1t3kA13 LYS 94 HE3 -0.02 -0.12 0.07 -0.04 2.99 2.87 1t3kA13 GLU 95 H -0.08 -0.01 0.08 -0.55 8.60 8.03 1t3kA13 GLU 95 HA -0.03 0.30 0.84 -0.75 4.29 4.65 1t3kA13 GLU 95 HB2 -0.03 -0.03 0.12 -0.04 2.09 2.11 1t3kA13 GLU 95 HB3 -0.04 0.05 -0.06 -0.04 1.99 1.90 1t3kA13 GLU 95 HG2 -0.06 -0.15 -0.11 -0.04 2.34 1.97 1t3kA13 GLU 95 HG3 -0.04 0.07 -0.37 -0.04 2.34 1.95 1t3kA13 ASP 96 H -0.02 0.17 0.03 -0.55 8.40 8.03 1t3kA13 ASP 96 HA -0.02 0.08 0.44 -0.75 4.63 4.37 1t3kA13 ASP 96 HB2 -0.01 0.06 0.13 -0.04 2.71 2.85 1t3kA13 ASP 96 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 1t3kA13 THR 97 H -0.03 0.56 0.27 -0.55 8.28 8.53 1t3kA13 THR 97 HA -0.03 -0.12 0.37 -0.75 4.39 3.86 1t3kA13 THR 97 HB -0.01 -0.05 0.07 -0.04 4.32 4.28 1t3kA13 THR 97 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1t3kA13 GLY 98 H -0.05 0.01 -0.02 -0.55 8.43 7.82 1t3kA13 GLY 98 HA2 -0.03 0.14 0.30 -0.51 4.01 3.90 1t3kA13 GLY 98 HA3 -0.05 -0.07 0.23 -0.51 4.01 3.61 1t3kA13 ILE 99 H -0.02 -0.13 -0.49 -0.55 8.25 7.06 1t3kA13 ILE 99 HA 0.00 0.20 0.57 -0.75 4.18 4.20 1t3kA13 ILE 99 HB 0.03 -0.04 -0.25 -0.04 1.89 1.58 1t3kA13 ILE 99 HG12 -0.00 -0.08 -0.06 -0.04 1.49 1.30 1t3kA13 ILE 99 HG13 0.01 0.04 -0.06 -0.04 1.21 1.16 1t3kA13 ILE 99 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 1t3kA13 ILE 99 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 1t3kA13 LYS 100 H 0.01 1.07 0.53 -0.55 8.42 9.48 1t3kA13 LYS 100 HA 0.00 0.12 0.66 -0.75 4.32 4.34 1t3kA13 LYS 100 HB2 0.00 0.04 0.21 -0.04 1.87 2.08 1t3kA13 LYS 100 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1t3kA13 LYS 100 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1t3kA13 LYS 100 HG3 0.01 -0.06 -0.18 -0.04 1.46 1.18 1t3kA13 LYS 100 HD2 -0.00 -0.08 0.03 -0.04 1.69 1.60 1t3kA13 LYS 100 HD3 0.00 0.01 0.17 -0.04 1.68 1.82 1t3kA13 LYS 100 HE2 -0.00 0.12 0.06 -0.04 2.99 3.13 1t3kA13 LYS 100 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 1t3kA13 ASN 101 H 0.02 0.11 0.24 -0.55 8.53 8.36 1t3kA13 ASN 101 HA 0.03 0.08 0.62 -0.75 4.76 4.73 1t3kA13 ASN 101 HB2 0.02 0.02 -0.25 -0.04 2.88 2.63 1t3kA13 ASN 101 HB3 0.02 -0.00 -0.05 -0.04 2.79 2.72 1t3kA13 ASN 101 HD21 0.01 0.18 0.00 -0.04 7.03 7.18 1t3kA13 ASN 101 HD22 0.01 -0.12 0.04 -0.04 7.74 7.64 1t3kA13 ILE 102 H 0.05 0.13 0.06 -0.55 8.25 7.94 1t3kA13 ILE 102 HA 0.08 0.50 1.08 -0.75 4.18 5.09 1t3kA13 ILE 102 HB 0.35 -0.01 0.03 -0.04 1.89 2.21 1t3kA13 ILE 102 HG12 0.08 -0.02 0.14 -0.04 1.49 1.65 1t3kA13 ILE 102 HG13 0.13 -0.04 0.13 -0.04 1.21 1.39 1t3kA13 ILE 102 HG23 0.11 -0.03 -0.08 -0.04 0.93 0.88 1t3kA13 ILE 102 HD13 0.11 0.01 0.00 -0.04 0.88 0.96 1t3kA13 MET 103 H -0.05 0.51 0.42 -0.55 8.47 8.81 1t3kA13 MET 103 HA -0.08 0.31 0.79 -0.75 4.52 4.79 1t3kA13 MET 103 HB2 -0.04 -0.11 -0.06 -0.04 2.15 1.90 1t3kA13 MET 103 HB3 -0.04 -0.07 0.23 -0.04 2.03 2.12 1t3kA13 MET 103 HG2 -0.02 0.34 0.18 -0.04 2.63 3.09 1t3kA13 MET 103 HG3 -0.00 -0.19 -0.64 -0.04 2.56 1.69 1t3kA13 MET 103 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.94 1t3kA13 ILE 104 H -0.06 0.32 0.21 -0.55 8.25 8.16 1t3kA13 ILE 104 HA -0.34 0.17 1.03 -0.75 4.18 4.28 1t3kA13 ILE 104 HB -0.01 -0.02 -0.02 -0.04 1.89 1.80 1t3kA13 ILE 104 HG12 -0.31 0.27 0.17 -0.04 1.49 1.58 1t3kA13 ILE 104 HG13 -1.48 -0.03 -0.15 -0.04 1.21 -0.49 1t3kA13 ILE 104 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.82 1t3kA13 ILE 104 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.75 1t3kA13 LEU 105 H 0.02 0.17 0.12 -0.55 8.37 8.13 1t3kA13 LEU 105 HA 0.02 0.14 0.52 -0.75 4.35 4.27 1t3kA13 LEU 105 HB2 0.02 -0.19 0.01 -0.04 1.64 1.44 1t3kA13 LEU 105 HB3 0.01 0.13 0.04 -0.04 1.64 1.77 1t3kA13 LEU 105 HG 0.03 -0.09 0.00 -0.04 1.64 1.54 1t3kA13 LEU 105 HD13 0.04 0.06 -0.14 -0.04 0.93 0.85 1t3kA13 LEU 105 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.89 1t3kA13 GLU 106 H 0.03 0.15 0.15 -0.55 8.60 8.38 1t3kA13 GLU 106 HA 0.01 0.25 0.45 -0.75 4.29 4.24 1t3kA13 GLU 106 HB2 0.02 -0.19 0.14 -0.04 2.09 2.03 1t3kA13 GLU 106 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 1t3kA13 GLU 106 HG2 0.04 -0.13 -0.25 -0.04 2.34 1.95 1t3kA13 GLU 106 HG3 0.03 -0.00 0.00 -0.04 2.34 2.34 1t3kA13 ARG 107 H 0.02 0.02 -0.01 -0.55 8.46 7.94 1t3kA13 ARG 107 HA -0.03 0.34 0.91 -0.75 4.34 4.82 1t3kA13 ARG 107 HB2 0.02 0.02 -0.05 -0.04 1.90 1.85 1t3kA13 ARG 107 HB3 0.05 -0.04 -0.14 -0.04 1.80 1.63 1t3kA13 ARG 107 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1t3kA13 ARG 107 HG3 -0.00 -0.13 0.13 -0.04 1.67 1.62 1t3kA13 ARG 107 HD2 -0.03 0.18 -0.06 -0.04 3.22 3.27 1t3kA13 ARG 107 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.13 1t3kA13 GLY 108 H 0.03 -0.03 -0.15 -0.55 8.43 7.74 1t3kA13 GLY 108 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 1t3kA13 GLY 108 HA3 0.07 -0.06 0.29 -0.51 4.01 3.81 1t3kA13 PHE 109 H 0.40 0.18 0.31 -0.55 8.34 8.68 1t3kA13 PHE 109 HA 0.10 0.15 0.47 -0.75 4.62 4.59 1t3kA13 PHE 109 HB2 -0.11 0.07 0.03 -0.04 3.15 3.11 1t3kA13 PHE 109 HB3 -0.08 0.04 -0.39 -0.04 3.06 2.59 1t3kA13 PHE 109 HD2 -0.11 -0.03 -0.20 -0.04 7.28 6.90 1t3kA13 PHE 109 HE2 -0.02 -0.03 -0.43 -0.04 7.38 6.86 1t3kA13 PHE 109 HZ 0.04 0.17 -0.02 -0.04 7.32 7.46 1t3kA13 ASN 110 H 0.12 0.61 0.23 -0.55 8.53 8.94 1t3kA13 ASN 110 HA -0.26 0.12 0.45 -0.75 4.76 4.31 1t3kA13 ASN 110 HB2 -0.01 0.14 0.24 -0.04 2.88 3.21 1t3kA13 ASN 110 HB3 -0.04 0.02 0.01 -0.04 2.79 2.74 1t3kA13 ASN 110 HD21 -0.12 -0.08 0.12 -0.04 7.03 6.91 1t3kA13 ASN 110 HD22 -0.06 0.01 0.04 -0.04 7.74 7.68 1t3kA13 GLY 111 H 0.03 0.12 -0.12 -0.55 8.43 7.91 1t3kA13 GLY 111 HA2 -0.02 0.10 0.35 -0.51 4.01 3.93 1t3kA13 GLY 111 HA3 0.02 0.09 0.18 -0.51 4.01 3.78 1t3kA13 TRP 112 H 0.19 -0.07 -0.68 -0.55 7.97 6.87 1t3kA13 TRP 112 HA -0.04 0.16 0.11 -0.75 4.62 4.11 1t3kA13 TRP 112 HB2 0.03 -0.05 -0.06 -0.04 3.23 3.10 1t3kA13 TRP 112 HB3 -0.01 0.03 -0.01 -0.04 3.23 3.20 1t3kA13 TRP 112 HD1 -0.05 -0.10 -0.93 -0.04 7.22 6.10 1t3kA13 TRP 112 HE1 0.01 0.07 -0.99 -0.04 10.20 9.24 1t3kA13 TRP 112 HE3 0.04 -0.10 -0.05 -0.04 7.59 7.43 1t3kA13 TRP 112 HZ2 0.02 0.28 0.18 -0.04 7.44 7.88 1t3kA13 TRP 112 HZ3 0.02 -0.05 -0.01 -0.04 7.13 7.05 1t3kA13 TRP 112 HH2 0.02 -0.01 0.05 -0.04 7.19 7.21 1t3kA13 GLU 113 H -0.04 0.50 -0.17 -0.55 8.60 8.34 1t3kA13 GLU 113 HA 0.11 0.09 0.32 -0.75 4.29 4.06 1t3kA13 GLU 113 HB2 -0.37 0.02 0.14 -0.04 2.09 1.84 1t3kA13 GLU 113 HB3 -0.20 -0.02 -0.01 -0.04 1.99 1.72 1t3kA13 GLU 113 HG2 -0.16 0.04 -0.01 -0.04 2.34 2.17 1t3kA13 GLU 113 HG3 -1.33 0.03 -0.01 -0.04 2.34 0.99 1t3kA13 ALA 114 H -0.10 0.50 -0.13 -0.55 8.40 8.13 1t3kA13 ALA 114 HA -0.07 0.03 0.45 -0.75 4.34 4.00 1t3kA13 ALA 114 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 1t3kA13 SER 115 H -0.06 0.52 -0.19 -0.55 8.46 8.18 1t3kA13 SER 115 HA -0.08 0.15 0.89 -0.75 4.49 4.70 1t3kA13 SER 115 HB2 -0.06 -0.13 0.05 -0.04 3.95 3.77 1t3kA13 SER 115 HB3 -0.09 -0.01 0.19 -0.04 3.93 3.97 1t3kA13 GLY 116 H -0.12 0.07 -0.45 -0.55 8.43 7.39 1t3kA13 GLY 116 HA2 -0.28 -0.07 0.26 -0.51 4.01 3.42 1t3kA13 GLY 116 HA3 -0.57 -0.01 0.53 -0.51 4.01 3.45 1t3kA13 LYS 117 H -0.07 -0.01 0.08 -0.55 8.42 7.85 1t3kA13 LYS 117 HA 0.14 -0.08 0.41 -0.75 4.32 4.03 1t3kA13 LYS 117 HB2 -0.01 0.09 0.20 -0.04 1.87 2.11 1t3kA13 LYS 117 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 1t3kA13 LYS 117 HG2 0.06 0.01 -0.23 -0.04 1.46 1.26 1t3kA13 LYS 117 HG3 0.05 -0.09 -0.08 -0.04 1.46 1.30 1t3kA13 LYS 117 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.59 1t3kA13 LYS 117 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1t3kA13 LYS 117 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1t3kA13 LYS 117 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1t3kA13 PRO 118 HA 0.14 -0.02 0.26 -0.51 4.44 4.30 1t3kA13 PRO 118 HB2 0.01 0.08 0.10 -0.04 2.28 2.44 1t3kA13 PRO 118 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 1t3kA13 PRO 118 HG2 -0.11 0.02 -0.07 -0.04 2.03 1.82 1t3kA13 PRO 118 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 1t3kA13 PRO 118 HD2 -0.07 -0.03 -0.39 -0.04 3.68 3.15 1t3kA13 PRO 118 HD3 0.01 0.06 0.04 -0.04 3.65 3.71 1t3kA13 VAL 119 H 0.22 0.07 0.16 -0.55 8.24 8.14 1t3kA13 VAL 119 HA 0.20 0.19 1.01 -0.75 4.13 4.77 1t3kA13 VAL 119 HB -0.24 0.10 0.05 -0.04 2.12 2.00 1t3kA13 VAL 119 HG13 0.11 -0.02 0.10 -0.04 0.97 1.12 1t3kA13 VAL 119 HG23 -0.11 -0.09 0.05 -0.04 0.95 0.76 1t3kA13 CYS 120 H -0.02 0.14 0.16 -0.55 8.50 8.24 1t3kA13 CYS 120 HA 0.05 0.18 0.28 -0.75 4.58 4.34 1t3kA13 CYS 120 HB2 0.05 -0.09 0.01 -0.04 2.97 2.90 1t3kA13 CYS 120 HB3 0.04 -0.14 0.06 -0.04 2.97 2.88 1t3kA13 ARG 121 H 0.06 -0.01 0.01 -0.55 8.46 7.96 1t3kA13 ARG 121 HA 0.05 0.00 0.41 -0.75 4.34 4.05 1t3kA13 ARG 121 HB2 0.05 0.16 0.49 -0.04 1.90 2.56 1t3kA13 ARG 121 HB3 0.05 -0.06 0.15 -0.04 1.80 1.90 1t3kA13 ARG 121 HG2 0.07 0.00 -0.05 -0.04 1.67 1.65 1t3kA13 ARG 121 HG3 0.08 0.08 -0.57 -0.04 1.67 1.22 1t3kA13 ARG 121 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 1t3kA13 ARG 121 HD3 0.05 -0.08 -0.04 -0.04 3.22 3.11 1t3kA13 CYS 122 H 0.06 0.05 -0.90 -0.55 8.50 7.17 1t3kA13 CYS 122 HA 0.05 -0.17 0.21 -0.75 4.58 3.91 1t3kA13 CYS 122 HB2 0.06 0.23 0.15 -0.04 2.97 3.37 1t3kA13 CYS 122 HB3 0.06 -0.11 0.07 -0.04 2.97 2.95 1t3kA13 ALA 123 H 0.02 0.06 0.09 -0.55 8.40 8.03 1t3kA13 ALA 123 HA 0.02 0.11 0.34 -0.75 4.34 4.06 1t3kA13 ALA 123 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 1t3kA13 GLU 124 H 0.01 -0.02 0.05 -0.55 8.60 8.09 1t3kA13 GLU 124 HA -0.00 0.07 0.37 -0.75 4.29 3.97 1t3kA13 GLU 124 HB2 0.01 0.02 -0.31 -0.04 2.09 1.76 1t3kA13 GLU 124 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.94 1t3kA13 GLU 124 HG2 0.00 -0.08 0.16 -0.04 2.34 2.39 1t3kA13 GLU 124 HG3 0.01 0.26 0.32 -0.04 2.34 2.89 1t3kA13 VAL 125 H 0.00 0.11 0.04 -0.55 8.24 7.84 1t3kA13 VAL 125 HA -0.01 0.24 0.74 -0.75 4.13 4.34 1t3kA13 VAL 125 HB 0.01 0.01 0.03 -0.04 2.12 2.14 1t3kA13 VAL 125 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1t3kA13 VAL 125 HG23 0.00 0.01 -0.06 -0.04 0.95 0.86 1t3kA13 PRO 126 HA 0.02 0.10 0.28 -0.51 4.44 4.33 1t3kA13 PRO 126 HB2 0.04 -0.23 -0.07 -0.04 2.28 1.98 1t3kA13 PRO 126 HB3 0.04 0.30 0.02 -0.04 2.02 2.34 1t3kA13 PRO 126 HG2 0.03 0.16 -0.38 -0.04 2.03 1.80 1t3kA13 PRO 126 HG3 0.03 0.14 -0.01 -0.04 2.03 2.15 1t3kA13 PRO 126 HD2 0.01 -0.34 0.06 -0.04 3.68 3.37 1t3kA13 PRO 126 HD3 0.01 0.19 0.09 -0.04 3.65 3.90 1t3kA13 CYS 127 H -0.02 -0.10 -0.50 -0.55 8.50 7.33 1t3kA13 CYS 127 HA 0.01 -0.14 0.36 -0.75 4.58 4.04 1t3kA13 CYS 127 HB2 -0.15 0.11 0.01 -0.04 2.97 2.90 1t3kA13 CYS 127 HB3 -0.48 0.05 -0.02 -0.04 2.97 2.48 1t3kA13 LYS 128 H 0.04 0.07 0.37 -0.55 8.42 8.35 1t3kA13 LYS 128 HA -0.02 0.20 0.80 -0.75 4.32 4.55 1t3kA13 LYS 128 HB2 -0.02 0.12 0.32 -0.04 1.87 2.26 1t3kA13 LYS 128 HB3 -0.01 -0.12 0.01 -0.04 1.79 1.63 1t3kA13 LYS 128 HG2 0.01 0.29 0.03 -0.04 1.46 1.75 1t3kA13 LYS 128 HG3 -0.01 -0.13 0.11 -0.04 1.46 1.39 1t3kA13 LYS 128 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1t3kA13 LYS 128 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1t3kA13 LYS 128 HE2 0.03 -0.08 0.06 -0.04 2.99 2.97 1t3kA13 LYS 128 HE3 0.05 -0.03 0.02 -0.04 2.99 2.99 1t3kA13 GLY 129 H 0.04 0.32 0.29 -0.55 8.43 8.53 1t3kA13 GLY 129 HA2 0.05 0.17 0.46 -0.51 4.01 4.18 1t3kA13 GLY 129 HA3 0.01 0.08 0.48 -0.51 4.01 4.06 1t3kA13 ASP 130 H -0.01 0.21 -0.45 -0.55 8.40 7.60 1t3kA13 ASP 130 HA -0.01 0.06 0.58 -0.75 4.63 4.51 1t3kA13 ASP 130 HB2 -0.01 0.20 -0.34 -0.04 2.71 2.52 1t3kA13 ASP 130 HB3 -0.01 -0.03 -0.20 -0.04 2.70 2.42 1t3kA13 CYS 131 H -0.02 0.22 -0.02 -0.55 8.50 8.14 1t3kA13 CYS 131 HA -0.12 0.65 1.05 -0.75 4.58 5.40 1t3kA13 CYS 131 HB2 -0.08 -0.28 0.05 -0.04 2.97 2.62 1t3kA13 CYS 131 HB3 -0.03 0.02 0.20 -0.04 2.97 3.12 1t3kA13 ALA 132 H -0.03 0.35 -0.16 -0.55 8.40 8.01 1t3kA13 ALA 132 HA 0.06 0.20 0.60 -0.75 4.34 4.44 1t3kA13 ALA 132 HB3 0.04 0.01 -0.08 -0.04 1.41 1.34