============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 7 0.840 -14.253 -11.195 3.582 -99.200 -91.000 PHE 12 1.000 -8.763 0.683 4.842 -99.200 -91.000 TYR 13 0.840 -15.401 7.315 10.411 -99.200 -91.000 PHE 14 1.000 -9.986 8.940 8.831 -99.200 -91.000 TYR 33 0.840 -5.453 6.569 -1.787 -99.200 -91.000 TRP 36 1.040 -8.840 1.167 0.283 -99.200 -91.000 TRP6 36 1.020 -8.738 1.931 -1.936 -99.200 -91.000 HIS 39 0.900 -6.127 -3.259 4.450 -99.200 -91.000 PHE 43 1.000 -5.882 -7.722 4.079 -99.200 -91.000 TYR 54 0.840 -11.675 5.374 -3.375 -99.200 -91.000 PHE 60 1.000 -3.623 14.003 -4.380 -99.200 -91.000 TYR 67 0.840 6.471 17.630 -11.573 -99.200 -91.000 TYR 68 0.840 7.562 12.385 -8.839 -99.200 -91.000 HIS 85 0.900 14.642 2.892 -2.160 -99.200 -91.000 TYR 86 0.840 16.514 5.044 -9.080 -99.200 -91.000 PHE 89 1.000 15.415 13.878 0.422 -99.200 -91.000 HIS 93 0.900 11.854 22.176 -2.706 -99.200 -91.000 PHE 99 1.000 -2.329 17.821 -4.406 -99.200 -91.000 HIS 111 0.900 5.091 -4.193 -7.966 -99.200 -91.000 TRP 112 1.040 6.851 -3.346 -2.183 -99.200 -91.000 TRP6 112 1.020 7.659 -1.961 -0.460 -99.200 -91.000 TYR 114 0.840 -2.058 -9.029 -6.034 -99.200 -91.000 PHE 122 1.000 7.486 -7.321 12.894 -99.200 -91.000 PHE 143 1.000 -6.692 18.635 -6.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k36A13 MET 1 HA -0.02 -0.02 0.22 -0.75 4.52 3.95 2k36A13 MET 1 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.09 2k36A13 MET 1 HB3 -0.02 0.02 -0.07 -0.04 2.03 1.92 2k36A13 MET 1 HG2 -0.01 0.00 0.04 -0.04 2.63 2.62 2k36A13 MET 1 HG3 -0.01 0.01 0.01 -0.04 2.56 2.52 2k36A13 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2k36A13 ALA 2 H -0.03 0.15 -0.03 -0.55 8.40 7.95 2k36A13 ALA 2 HA -0.04 0.13 0.51 -0.75 4.34 4.18 2k36A13 ALA 2 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 2k36A13 THR 3 H -0.05 0.17 0.00 -0.55 8.28 7.85 2k36A13 THR 3 HA -0.04 0.02 0.44 -0.75 4.39 4.07 2k36A13 THR 3 HB -0.08 -0.05 0.11 -0.04 4.32 4.25 2k36A13 THR 3 HG23 -0.00 0.06 -0.11 -0.04 1.22 1.12 2k36A13 LYS 4 H -0.05 0.15 0.26 -0.55 8.42 8.23 2k36A13 LYS 4 HA -0.05 0.07 0.89 -0.75 4.32 4.48 2k36A13 LYS 4 HB2 -0.05 0.00 0.13 -0.04 1.87 1.91 2k36A13 LYS 4 HB3 -0.05 -0.06 0.05 -0.04 1.79 1.69 2k36A13 LYS 4 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 2k36A13 LYS 4 HG3 -0.04 0.18 0.08 -0.04 1.46 1.64 2k36A13 LYS 4 HD2 -0.03 -0.05 0.01 -0.04 1.69 1.58 2k36A13 LYS 4 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 2k36A13 LYS 4 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 2k36A13 LYS 4 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2k36A13 LEU 5 H -0.05 0.05 0.09 -0.55 8.37 7.91 2k36A13 LEU 5 HA -0.12 -0.07 0.26 -0.75 4.35 3.67 2k36A13 LEU 5 HB2 -0.19 0.30 -0.14 -0.04 1.64 1.57 2k36A13 LEU 5 HB3 -0.49 -0.18 0.17 -0.04 1.64 1.11 2k36A13 LEU 5 HG -0.09 -0.05 0.02 -0.04 1.64 1.49 2k36A13 LEU 5 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 2k36A13 LEU 5 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.72 2k36A13 ASP 6 H -1.12 0.05 0.04 -0.55 8.40 6.83 2k36A13 ASP 6 HA -0.69 -0.15 0.32 -0.75 4.63 3.35 2k36A13 ASP 6 HB2 -0.09 0.12 0.12 -0.04 2.71 2.82 2k36A13 ASP 6 HB3 -0.31 0.16 0.06 -0.04 2.70 2.57 2k36A13 TYR 7 H 0.47 -0.12 -0.22 -0.55 8.29 7.87 2k36A13 TYR 7 HA 0.07 0.29 0.75 -0.75 4.56 4.92 2k36A13 TYR 7 HB2 0.03 0.28 -0.26 -0.04 3.06 3.07 2k36A13 TYR 7 HB3 0.11 -0.32 -0.01 -0.04 2.98 2.72 2k36A13 TYR 7 HD2 0.05 -0.06 0.02 -0.04 7.15 7.12 2k36A13 TYR 7 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 2k36A13 GLU 8 H 0.42 0.03 -0.00 -0.55 8.60 8.51 2k36A13 GLU 8 HA 0.06 0.23 0.56 -0.75 4.29 4.38 2k36A13 GLU 8 HB2 0.12 -0.23 0.17 -0.04 2.09 2.11 2k36A13 GLU 8 HB3 0.04 -0.01 0.03 -0.04 1.99 2.01 2k36A13 GLU 8 HG2 -0.23 0.18 -0.04 -0.04 2.34 2.21 2k36A13 GLU 8 HG3 -0.76 -0.03 -0.40 -0.04 2.34 1.11 2k36A13 ASP 9 H 0.22 0.17 0.12 -0.55 8.40 8.37 2k36A13 ASP 9 HA 0.07 0.09 0.29 -0.75 4.63 4.33 2k36A13 ASP 9 HB2 -0.08 0.17 -0.26 -0.04 2.71 2.49 2k36A13 ASP 9 HB3 0.06 0.01 0.20 -0.04 2.70 2.94 2k36A13 ALA 10 H 0.03 0.04 -0.34 -0.55 8.40 7.57 2k36A13 ALA 10 HA -0.40 0.05 0.50 -0.75 4.34 3.74 2k36A13 ALA 10 HB3 0.13 0.02 0.07 -0.04 1.41 1.58 2k36A13 VAL 11 H -0.87 0.53 0.39 -0.55 8.24 7.74 2k36A13 VAL 11 HA -0.22 0.09 0.41 -0.75 4.13 3.66 2k36A13 VAL 11 HB -0.21 0.04 0.06 -0.04 2.12 1.98 2k36A13 VAL 11 HG13 -0.71 0.05 0.19 -0.04 0.97 0.46 2k36A13 VAL 11 HG23 -0.15 -0.02 -0.15 -0.04 0.95 0.58 2k36A13 PHE 12 H -1.66 0.06 0.01 -0.55 8.34 6.20 2k36A13 PHE 12 HA -0.18 -0.01 0.39 -0.75 4.62 4.06 2k36A13 PHE 12 HB2 -0.18 -0.14 -0.13 -0.04 3.15 2.66 2k36A13 PHE 12 HB3 -0.11 -0.04 0.08 -0.04 3.06 2.95 2k36A13 PHE 12 HD2 -0.09 -0.01 -0.01 -0.04 7.28 7.13 2k36A13 PHE 12 HE2 -0.22 0.07 -0.04 -0.04 7.38 7.15 2k36A13 PHE 12 HZ -0.50 0.11 0.02 -0.04 7.32 6.91 2k36A13 TYR 13 H -0.39 -0.03 0.19 -0.55 8.29 7.50 2k36A13 TYR 13 HA -0.17 0.36 0.81 -0.75 4.56 4.80 2k36A13 TYR 13 HB2 -0.31 0.16 0.05 -0.04 3.06 2.92 2k36A13 TYR 13 HB3 -0.95 -0.15 0.18 -0.04 2.98 2.02 2k36A13 TYR 13 HD2 -0.02 0.00 0.00 -0.04 7.15 7.10 2k36A13 TYR 13 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 2k36A13 PHE 14 H -1.16 0.07 0.15 -0.55 8.34 6.85 2k36A13 PHE 14 HA -0.29 0.18 0.46 -0.75 4.62 4.23 2k36A13 PHE 14 HB2 -0.05 0.02 0.03 -0.04 3.15 3.11 2k36A13 PHE 14 HB3 -0.06 0.06 0.12 -0.04 3.06 3.14 2k36A13 PHE 14 HD2 0.13 0.03 0.01 -0.04 7.28 7.40 2k36A13 PHE 14 HE2 0.13 0.02 -0.10 -0.04 7.38 7.39 2k36A13 PHE 14 HZ 0.08 0.05 0.04 -0.04 7.32 7.45 2k36A13 VAL 15 H -0.13 -0.01 -0.63 -0.55 8.24 6.91 2k36A13 VAL 15 HA -0.38 0.06 0.45 -0.75 4.13 3.51 2k36A13 VAL 15 HB -0.37 -0.04 -0.06 -0.04 2.12 1.61 2k36A13 VAL 15 HG13 0.03 0.01 -0.35 -0.04 0.97 0.63 2k36A13 VAL 15 HG23 -0.77 0.03 -0.07 -0.04 0.95 0.10 2k36A13 ASP 16 H -0.21 0.38 -0.28 -0.55 8.40 7.75 2k36A13 ASP 16 HA -0.26 0.02 0.35 -0.75 4.63 3.98 2k36A13 ASP 16 HB2 -0.16 0.01 -0.09 -0.04 2.71 2.43 2k36A13 ASP 16 HB3 -0.14 0.12 -0.02 -0.04 2.70 2.62 2k36A13 ASP 17 H -0.17 0.20 -0.80 -0.55 8.40 7.09 2k36A13 ASP 17 HA -0.21 0.14 0.27 -0.75 4.63 4.08 2k36A13 ASP 17 HB2 -0.08 -0.13 0.18 -0.04 2.71 2.64 2k36A13 ASP 17 HB3 -0.06 0.03 0.09 -0.04 2.70 2.73 2k36A13 ASP 18 H -0.09 -0.01 -0.22 -0.55 8.40 7.53 2k36A13 ASP 18 HA -0.04 -0.53 0.44 -0.75 4.63 3.74 2k36A13 ASP 18 HB2 -0.06 0.09 -0.12 -0.04 2.71 2.58 2k36A13 ASP 18 HB3 -0.05 0.34 0.08 -0.04 2.70 3.04 2k36A13 LYS 19 H -0.05 0.19 -1.00 -0.55 8.42 7.01 2k36A13 LYS 19 HA -0.02 0.21 0.95 -0.75 4.32 4.70 2k36A13 LYS 19 HB2 -0.02 -0.13 0.16 -0.04 1.87 1.84 2k36A13 LYS 19 HB3 -0.02 0.11 -0.12 -0.04 1.79 1.71 2k36A13 LYS 19 HG2 -0.03 0.07 -0.07 -0.04 1.46 1.39 2k36A13 LYS 19 HG3 -0.01 0.14 -0.30 -0.04 1.46 1.24 2k36A13 LYS 19 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.60 2k36A13 LYS 19 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.62 2k36A13 LYS 19 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k36A13 LYS 19 HE3 -0.02 0.11 0.05 -0.04 2.99 3.08 2k36A13 ILE 20 H -0.02 -0.07 0.20 -0.55 8.25 7.82 2k36A13 ILE 20 HA -0.02 0.04 0.56 -0.75 4.18 4.01 2k36A13 ILE 20 HB -0.01 -0.12 0.02 -0.04 1.89 1.74 2k36A13 ILE 20 HG12 0.00 0.12 0.00 -0.04 1.49 1.57 2k36A13 ILE 20 HG13 -0.01 0.08 0.02 -0.04 1.21 1.26 2k36A13 ILE 20 HG23 -0.01 0.03 -0.02 -0.04 0.93 0.89 2k36A13 ILE 20 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 2k36A13 CYS 21 H -0.03 0.06 0.13 -0.55 8.50 8.11 2k36A13 CYS 21 HA -0.00 0.23 0.69 -0.75 4.58 4.74 2k36A13 CYS 21 HB2 -0.11 0.03 0.01 -0.04 2.97 2.87 2k36A13 CYS 21 HB3 -0.04 -0.11 0.17 -0.04 2.97 2.95 2k36A13 SER 22 H -0.02 0.10 0.13 -0.55 8.46 8.12 2k36A13 SER 22 HA -0.01 0.23 0.56 -0.75 4.49 4.51 2k36A13 SER 22 HB2 0.01 0.17 0.13 -0.04 3.95 4.21 2k36A13 SER 22 HB3 -0.03 -0.07 0.06 -0.04 3.93 3.86 2k36A13 ARG 23 H -0.01 0.27 0.17 -0.55 8.46 8.33 2k36A13 ARG 23 HA -0.02 0.15 0.52 -0.75 4.34 4.23 2k36A13 ARG 23 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 2k36A13 ARG 23 HB3 -0.01 0.04 0.01 -0.04 1.80 1.80 2k36A13 ARG 23 HG2 0.00 0.02 0.04 -0.04 1.67 1.68 2k36A13 ARG 23 HG3 -0.00 0.03 0.10 -0.04 1.67 1.75 2k36A13 ARG 23 HD2 0.00 0.01 0.04 -0.04 3.22 3.24 2k36A13 ARG 23 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2k36A13 ASP 24 H -0.02 0.14 -0.14 -0.55 8.40 7.82 2k36A13 ASP 24 HA -0.03 0.13 0.27 -0.75 4.63 4.25 2k36A13 ASP 24 HB2 -0.01 0.05 0.09 -0.04 2.71 2.81 2k36A13 ASP 24 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 2k36A13 SER 25 H -0.10 0.30 -1.07 -0.55 8.46 7.04 2k36A13 SER 25 HA -0.34 0.19 0.65 -0.75 4.49 4.24 2k36A13 SER 25 HB2 -0.11 -0.03 0.02 -0.04 3.95 3.79 2k36A13 SER 25 HB3 -0.19 0.17 0.06 -0.04 3.93 3.92 2k36A13 ILE 26 H -0.13 0.43 -0.11 -0.55 8.25 7.89 2k36A13 ILE 26 HA -0.17 0.10 0.68 -0.75 4.18 4.04 2k36A13 ILE 26 HB -0.04 0.08 0.08 -0.04 1.89 1.97 2k36A13 ILE 26 HG12 -0.09 0.19 0.05 -0.04 1.49 1.61 2k36A13 ILE 26 HG13 -0.03 0.06 0.03 -0.04 1.21 1.23 2k36A13 ILE 26 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 2k36A13 ILE 26 HD13 -0.09 -0.01 -0.12 -0.04 0.88 0.61 2k36A13 ILE 27 H -0.12 0.09 -0.51 -0.55 8.25 7.17 2k36A13 ILE 27 HA -0.01 0.12 0.35 -0.75 4.18 3.88 2k36A13 ILE 27 HB -0.03 0.11 0.11 -0.04 1.89 2.04 2k36A13 ILE 27 HG12 -0.04 0.02 0.03 -0.04 1.49 1.46 2k36A13 ILE 27 HG13 -0.01 0.03 0.06 -0.04 1.21 1.25 2k36A13 ILE 27 HG23 0.02 0.01 -0.11 -0.04 0.93 0.82 2k36A13 ILE 27 HD13 -0.00 -0.00 -0.02 -0.04 0.88 0.81 2k36A13 ASP 28 H -0.07 0.20 -0.09 -0.55 8.40 7.89 2k36A13 ASP 28 HA 0.11 0.17 0.51 -0.75 4.63 4.67 2k36A13 ASP 28 HB2 0.29 0.01 0.09 -0.04 2.71 3.06 2k36A13 ASP 28 HB3 0.35 0.01 0.05 -0.04 2.70 3.07 2k36A13 LEU 29 H -0.15 0.14 -0.46 -0.55 8.37 7.36 2k36A13 LEU 29 HA 0.31 -0.04 0.28 -0.75 4.35 4.15 2k36A13 LEU 29 HB2 -0.32 0.45 0.34 -0.04 1.64 2.07 2k36A13 LEU 29 HB3 -0.07 0.11 0.08 -0.04 1.64 1.72 2k36A13 LEU 29 HG 0.03 -0.03 -0.27 -0.04 1.64 1.32 2k36A13 LEU 29 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 2k36A13 LEU 29 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 2k36A13 ILE 30 H 0.04 0.45 -0.39 -0.55 8.25 7.80 2k36A13 ILE 30 HA 0.09 0.01 0.35 -0.75 4.18 3.88 2k36A13 ILE 30 HB 0.05 0.15 0.07 -0.04 1.89 2.11 2k36A13 ILE 30 HG12 0.02 0.04 0.02 -0.04 1.49 1.53 2k36A13 ILE 30 HG13 0.04 0.01 -0.03 -0.04 1.21 1.19 2k36A13 ILE 30 HG23 0.07 0.00 -0.24 -0.04 0.93 0.72 2k36A13 ILE 30 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2k36A13 ASP 31 H 0.11 0.26 -0.50 -0.55 8.40 7.72 2k36A13 ASP 31 HA 0.11 0.05 0.50 -0.75 4.63 4.53 2k36A13 ASP 31 HB2 0.10 -0.03 0.10 -0.04 2.71 2.84 2k36A13 ASP 31 HB3 0.14 0.18 0.19 -0.04 2.70 3.17 2k36A13 GLU 32 H 0.20 0.51 0.01 -0.55 8.60 8.77 2k36A13 GLU 32 HA 0.24 0.05 0.37 -0.75 4.29 4.19 2k36A13 GLU 32 HB2 0.20 0.09 0.11 -0.04 2.09 2.44 2k36A13 GLU 32 HB3 0.16 -0.10 0.02 -0.04 1.99 2.03 2k36A13 GLU 32 HG2 0.31 0.21 -0.03 -0.04 2.34 2.78 2k36A13 GLU 32 HG3 0.63 -0.11 -0.16 -0.04 2.34 2.66 2k36A13 TYR 33 H 0.19 0.79 -0.06 -0.55 8.29 8.66 2k36A13 TYR 33 HA -0.04 0.02 0.33 -0.75 4.56 4.12 2k36A13 TYR 33 HB2 -0.04 -0.02 0.03 -0.04 3.06 2.99 2k36A13 TYR 33 HB3 0.02 0.01 0.06 -0.04 2.98 3.03 2k36A13 TYR 33 HD2 -0.05 -0.01 -0.15 -0.04 7.15 6.89 2k36A13 TYR 33 HE2 0.02 0.02 -0.17 -0.04 6.85 6.68 2k36A13 ILE 34 H 0.24 0.36 -0.08 -0.55 8.25 8.21 2k36A13 ILE 34 HA 0.06 0.04 0.44 -0.75 4.18 3.97 2k36A13 ILE 34 HB 0.10 0.08 0.16 -0.04 1.89 2.18 2k36A13 ILE 34 HG12 0.18 0.04 0.12 -0.04 1.49 1.79 2k36A13 ILE 34 HG13 0.09 -0.04 0.01 -0.04 1.21 1.23 2k36A13 ILE 34 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 2k36A13 ILE 34 HD13 0.14 -0.00 -0.06 -0.04 0.88 0.92 2k36A13 THR 35 H 0.09 0.56 -0.26 -0.55 8.28 8.13 2k36A13 THR 35 HA 0.08 0.06 0.45 -0.75 4.39 4.22 2k36A13 THR 35 HB 0.16 0.04 0.14 -0.04 4.32 4.62 2k36A13 THR 35 HG23 0.17 -0.02 -0.00 -0.04 1.22 1.32 2k36A13 TRP 36 H 0.01 0.52 -0.21 -0.55 7.97 7.75 2k36A13 TRP 36 HA -0.34 -0.01 0.49 -0.75 4.62 4.01 2k36A13 TRP 36 HB2 -1.43 -0.06 0.11 -0.04 3.23 1.80 2k36A13 TRP 36 HB3 -0.63 0.06 0.22 -0.04 3.23 2.83 2k36A13 TRP 36 HD1 -1.19 -0.06 0.02 -0.04 7.22 5.94 2k36A13 TRP 36 HE1 -0.19 0.20 0.04 -0.04 10.20 10.21 2k36A13 TRP 36 HE3 -0.74 0.07 -0.17 -0.04 7.59 6.71 2k36A13 TRP 36 HZ2 -0.08 0.19 -0.15 -0.04 7.44 7.35 2k36A13 TRP 36 HZ3 -0.04 -0.03 -0.12 -0.04 7.13 6.90 2k36A13 TRP 36 HH2 0.34 0.15 0.00 -0.04 7.19 7.65 2k36A13 ARG 37 H -0.15 0.79 -0.06 -0.55 8.46 8.49 2k36A13 ARG 37 HA -0.52 -0.01 0.38 -0.75 4.34 3.45 2k36A13 ARG 37 HB2 -0.14 0.25 0.16 -0.04 1.90 2.13 2k36A13 ARG 37 HB3 -0.16 0.00 0.04 -0.04 1.80 1.65 2k36A13 ARG 37 HG2 -0.65 0.07 -0.02 -0.04 1.67 1.03 2k36A13 ARG 37 HG3 -0.09 -0.08 -0.03 -0.04 1.67 1.42 2k36A13 ARG 37 HD2 -0.12 0.00 -0.03 -0.04 3.22 3.03 2k36A13 ARG 37 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.03 2k36A13 ASN 38 H -0.12 0.21 -0.85 -0.55 8.53 7.22 2k36A13 ASN 38 HA -0.12 0.07 0.42 -0.75 4.76 4.38 2k36A13 ASN 38 HB2 -0.01 0.00 -0.08 -0.04 2.88 2.75 2k36A13 ASN 38 HB3 0.07 0.20 0.22 -0.04 2.79 3.25 2k36A13 ASN 38 HD21 0.04 0.65 0.15 -0.04 7.03 7.83 2k36A13 ASN 38 HD22 0.12 -0.05 0.00 -0.04 7.74 7.77 2k36A13 HIS 39 H 0.02 0.59 0.12 -0.55 8.41 8.60 2k36A13 HIS 39 HA -0.21 -0.03 0.33 -0.75 4.63 3.96 2k36A13 HIS 39 HB2 -0.21 0.04 0.25 -0.04 3.26 3.30 2k36A13 HIS 39 HB3 -0.26 0.02 -0.04 -0.04 3.20 2.87 2k36A13 HIS 39 HD2 -0.04 0.11 0.05 -0.04 6.97 7.04 2k36A13 HIS 39 HE1 -0.46 0.14 0.15 -0.04 7.75 7.54 2k36A13 VAL 40 H -0.53 0.56 -0.35 -0.55 8.24 7.37 2k36A13 VAL 40 HA -0.29 -0.10 0.17 -0.75 4.13 3.16 2k36A13 VAL 40 HB -0.43 0.14 -0.12 -0.04 2.12 1.67 2k36A13 VAL 40 HG13 -0.24 -0.04 -0.38 -0.04 0.97 0.27 2k36A13 VAL 40 HG23 -1.35 0.11 -0.10 -0.04 0.95 -0.43 2k36A13 ILE 41 H -0.25 0.36 -0.57 -0.55 8.25 7.24 2k36A13 ILE 41 HA -0.51 0.11 0.52 -0.75 4.18 3.54 2k36A13 ILE 41 HB -0.28 -0.00 0.36 -0.04 1.89 1.92 2k36A13 ILE 41 HG12 -0.27 0.14 0.14 -0.04 1.49 1.47 2k36A13 ILE 41 HG13 -0.21 -0.00 0.13 -0.04 1.21 1.08 2k36A13 ILE 41 HG23 -0.94 0.04 0.01 -0.04 0.93 0.00 2k36A13 ILE 41 HD13 -0.20 -0.03 -0.14 -0.04 0.88 0.47 2k36A13 VAL 42 H -0.13 0.51 0.17 -0.55 8.24 8.23 2k36A13 VAL 42 HA -0.08 0.15 0.12 -0.75 4.13 3.56 2k36A13 VAL 42 HB 0.18 -0.06 -0.07 -0.04 2.12 2.13 2k36A13 VAL 42 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 2k36A13 VAL 42 HG23 0.11 -0.03 -0.01 -0.04 0.95 0.99 2k36A13 PHE 43 H 0.34 0.34 -0.15 -0.55 8.34 8.32 2k36A13 PHE 43 HA -0.05 -0.03 0.41 -0.75 4.62 4.19 2k36A13 PHE 43 HB2 -0.11 0.34 -0.04 -0.04 3.15 3.30 2k36A13 PHE 43 HB3 -0.05 -0.12 -0.25 -0.04 3.06 2.61 2k36A13 PHE 43 HD2 -0.12 -0.20 -0.10 -0.04 7.28 6.82 2k36A13 PHE 43 HE2 -0.16 0.01 -0.06 -0.04 7.38 7.12 2k36A13 PHE 43 HZ -0.17 0.03 -0.00 -0.04 7.32 7.13 2k36A13 ASN 44 H 0.02 0.15 -0.98 -0.55 8.53 7.18 2k36A13 ASN 44 HA 0.06 0.15 0.37 -0.75 4.76 4.59 2k36A13 ASN 44 HB2 0.14 0.05 -0.13 -0.04 2.88 2.90 2k36A13 ASN 44 HB3 0.06 0.18 -0.05 -0.04 2.79 2.94 2k36A13 ASN 44 HD21 0.04 -0.10 0.06 -0.04 7.03 6.99 2k36A13 ASN 44 HD22 0.05 0.03 0.06 -0.04 7.74 7.84 2k36A13 LYS 45 H -0.03 0.09 -0.18 -0.55 8.42 7.74 2k36A13 LYS 45 HA -0.02 0.21 0.39 -0.75 4.32 4.15 2k36A13 LYS 45 HB2 -0.17 -0.10 -0.14 -0.04 1.87 1.42 2k36A13 LYS 45 HB3 -0.03 -0.20 0.12 -0.04 1.79 1.64 2k36A13 LYS 45 HG2 0.04 0.21 -0.14 -0.04 1.46 1.53 2k36A13 LYS 45 HG3 0.06 0.06 -0.34 -0.04 1.46 1.20 2k36A13 LYS 45 HD2 -0.03 0.21 -0.07 -0.04 1.69 1.76 2k36A13 LYS 45 HD3 -0.06 -0.16 -0.38 -0.04 1.68 1.04 2k36A13 LYS 45 HE2 0.10 0.02 -0.01 -0.04 2.99 3.06 2k36A13 LYS 45 HE3 0.10 -0.10 0.03 -0.04 2.99 2.98 2k36A13 ASP 46 H -0.01 0.17 0.13 -0.55 8.40 8.15 2k36A13 ASP 46 HA 0.01 0.24 0.96 -0.75 4.63 5.08 2k36A13 ASP 46 HB2 0.06 0.01 0.11 -0.04 2.71 2.86 2k36A13 ASP 46 HB3 0.07 -0.16 0.02 -0.04 2.70 2.58 2k36A13 ILE 47 H 0.03 0.27 0.13 -0.55 8.25 8.14 2k36A13 ILE 47 HA 0.15 0.14 0.43 -0.75 4.18 4.14 2k36A13 ILE 47 HB 0.00 0.07 0.05 -0.04 1.89 1.97 2k36A13 ILE 47 HG12 0.13 0.01 -0.07 -0.04 1.49 1.51 2k36A13 ILE 47 HG13 0.36 0.00 -0.14 -0.04 1.21 1.39 2k36A13 ILE 47 HG23 0.08 0.02 0.00 -0.04 0.93 0.99 2k36A13 ILE 47 HD13 0.26 0.00 -0.03 -0.04 0.88 1.06 2k36A13 THR 48 H 0.15 0.07 -0.19 -0.55 8.28 7.76 2k36A13 THR 48 HA 0.24 0.13 0.34 -0.75 4.39 4.34 2k36A13 THR 48 HB 0.09 0.04 0.08 -0.04 4.32 4.50 2k36A13 THR 48 HG23 0.08 -0.01 0.01 -0.04 1.22 1.25 2k36A13 SER 49 H 0.25 0.08 -0.94 -0.55 8.46 7.30 2k36A13 SER 49 HA 0.06 0.15 0.54 -0.75 4.49 4.48 2k36A13 SER 49 HB2 0.08 -0.05 0.00 -0.04 3.95 3.95 2k36A13 SER 49 HB3 0.18 0.20 0.20 -0.04 3.93 4.46 2k36A13 CYS 50 H -0.09 0.58 0.11 -0.55 8.50 8.55 2k36A13 CYS 50 HA -0.39 -0.02 0.13 -0.75 4.58 3.55 2k36A13 CYS 50 HB2 -1.09 0.25 0.14 -0.04 2.97 2.23 2k36A13 CYS 50 HB3 -2.14 0.10 -0.33 -0.04 2.97 0.55 2k36A13 GLY 51 H -0.71 0.23 -0.05 -0.55 8.43 7.36 2k36A13 GLY 51 HA2 -0.11 0.27 0.33 -0.51 4.01 3.99 2k36A13 GLY 51 HA3 -0.16 -0.22 0.42 -0.51 4.01 3.54 2k36A13 ARG 52 H -0.03 -0.00 0.19 -0.55 8.46 8.07 2k36A13 ARG 52 HA 0.05 0.26 0.83 -0.75 4.34 4.72 2k36A13 ARG 52 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 2k36A13 ARG 52 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.79 2k36A13 ARG 52 HG2 0.00 0.02 0.03 -0.04 1.67 1.69 2k36A13 ARG 52 HG3 -0.02 -0.09 0.19 -0.04 1.67 1.71 2k36A13 ARG 52 HD2 -0.02 0.18 0.14 -0.04 3.22 3.48 2k36A13 ARG 52 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 2k36A13 LEU 53 H -0.02 -0.03 0.02 -0.55 8.37 7.79 2k36A13 LEU 53 HA -0.05 0.10 0.15 -0.75 4.35 3.80 2k36A13 LEU 53 HB2 -0.04 0.01 0.06 -0.04 1.64 1.63 2k36A13 LEU 53 HB3 -0.05 0.08 0.11 -0.04 1.64 1.75 2k36A13 LEU 53 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 2k36A13 LEU 53 HD13 -0.03 0.07 0.03 -0.04 0.93 0.97 2k36A13 LEU 53 HD23 -0.09 -0.02 -0.19 -0.04 0.89 0.55 2k36A13 TYR 54 H 0.21 0.14 -0.34 -0.55 8.29 7.74 2k36A13 TYR 54 HA -0.31 0.01 0.19 -0.75 4.56 3.69 2k36A13 TYR 54 HB2 0.02 0.02 -0.03 -0.04 3.06 3.02 2k36A13 TYR 54 HB3 -0.35 0.02 0.06 -0.04 2.98 2.66 2k36A13 TYR 54 HD2 -0.61 -0.12 -0.33 -0.04 7.15 6.05 2k36A13 TYR 54 HE2 0.08 0.45 -0.11 -0.04 6.85 7.23 2k36A13 LYS 55 H -0.45 0.21 -0.30 -0.55 8.42 7.33 2k36A13 LYS 55 HA -0.59 0.05 0.35 -0.75 4.32 3.38 2k36A13 LYS 55 HB2 -0.19 0.10 -0.03 -0.04 1.87 1.70 2k36A13 LYS 55 HB3 -0.24 -0.02 0.02 -0.04 1.79 1.51 2k36A13 LYS 55 HG2 -0.24 -0.10 -0.03 -0.04 1.46 1.04 2k36A13 LYS 55 HG3 -0.09 0.02 0.10 -0.04 1.46 1.45 2k36A13 LYS 55 HD2 -0.17 -0.04 0.01 -0.04 1.69 1.44 2k36A13 LYS 55 HD3 -0.66 -0.05 -0.03 -0.04 1.68 0.91 2k36A13 LYS 55 HE2 0.37 0.36 0.06 -0.04 2.99 3.74 2k36A13 LYS 55 HE3 0.04 -0.06 0.05 -0.04 2.99 2.98 2k36A13 GLU 56 H -0.26 0.38 -0.53 -0.55 8.60 7.64 2k36A13 GLU 56 HA -0.19 0.10 0.41 -0.75 4.29 3.86 2k36A13 GLU 56 HB2 -0.13 0.10 0.06 -0.04 2.09 2.08 2k36A13 GLU 56 HB3 -0.26 -0.02 -0.01 -0.04 1.99 1.66 2k36A13 GLU 56 HG2 0.18 -0.01 -0.08 -0.04 2.34 2.39 2k36A13 GLU 56 HG3 0.26 -0.07 -0.04 -0.04 2.34 2.44 2k36A13 LEU 57 H -0.62 0.28 -0.07 -0.55 8.37 7.41 2k36A13 LEU 57 HA -1.87 0.01 0.49 -0.75 4.35 2.22 2k36A13 LEU 57 HB2 -1.34 0.32 0.16 -0.04 1.64 0.75 2k36A13 LEU 57 HB3 -1.51 -0.03 -0.08 -0.04 1.64 -0.02 2k36A13 LEU 57 HG -0.83 -0.04 -0.04 -0.04 1.64 0.69 2k36A13 LEU 57 HD13 -0.45 -0.01 -0.03 -0.04 0.93 0.39 2k36A13 LEU 57 HD23 -0.41 -0.00 -0.05 -0.04 0.89 0.39 2k36A13 MET 58 H -0.41 0.48 -0.37 -0.55 8.47 7.63 2k36A13 MET 58 HA 0.02 0.03 0.42 -0.75 4.52 4.23 2k36A13 MET 58 HB2 -0.15 0.31 0.07 -0.04 2.15 2.34 2k36A13 MET 58 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.95 2k36A13 MET 58 HG2 0.15 -0.04 -0.04 -0.04 2.63 2.67 2k36A13 MET 58 HG3 -0.21 0.09 0.01 -0.04 2.56 2.42 2k36A13 MET 58 HE3 -0.50 -0.01 -0.15 -0.04 2.10 1.40 2k36A13 LYS 59 H -0.32 0.42 -0.54 -0.55 8.42 7.42 2k36A13 LYS 59 HA 0.01 0.05 0.47 -0.75 4.32 4.09 2k36A13 LYS 59 HB2 0.03 0.15 0.08 -0.04 1.87 2.08 2k36A13 LYS 59 HB3 0.10 -0.05 0.13 -0.04 1.79 1.92 2k36A13 LYS 59 HG2 -0.06 -0.03 0.03 -0.04 1.46 1.36 2k36A13 LYS 59 HG3 -0.18 0.11 0.29 -0.04 1.46 1.63 2k36A13 LYS 59 HD2 0.10 -0.02 0.04 -0.04 1.69 1.77 2k36A13 LYS 59 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 2k36A13 LYS 59 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.83 2k36A13 LYS 59 HE3 -0.10 -0.01 -0.30 -0.04 2.99 2.55 2k36A13 PHE 60 H -0.26 0.51 -0.53 -0.55 8.34 7.51 2k36A13 PHE 60 HA -0.04 0.04 0.55 -0.75 4.62 4.42 2k36A13 PHE 60 HB2 -0.14 0.21 0.09 -0.04 3.15 3.27 2k36A13 PHE 60 HB3 -0.09 0.20 0.15 -0.04 3.06 3.28 2k36A13 PHE 60 HD2 -0.30 -0.05 -0.16 -0.04 7.28 6.72 2k36A13 PHE 60 HE2 -0.79 -0.02 -0.07 -0.04 7.38 6.46 2k36A13 PHE 60 HZ -0.95 -0.02 -0.10 -0.04 7.32 6.21 2k36A13 ASP 61 H 0.06 0.38 -0.40 -0.55 8.40 7.89 2k36A13 ASP 61 HA 0.10 -0.01 0.59 -0.75 4.63 4.56 2k36A13 ASP 61 HB2 0.08 -0.01 0.19 -0.04 2.71 2.92 2k36A13 ASP 61 HB3 0.05 0.21 0.19 -0.04 2.70 3.11 2k36A13 ASP 62 H 0.07 0.25 -0.28 -0.55 8.40 7.89 2k36A13 ASP 62 HA 0.05 0.07 0.27 -0.75 4.63 4.27 2k36A13 ASP 62 HB2 0.04 0.06 0.08 -0.04 2.71 2.85 2k36A13 ASP 62 HB3 0.06 0.16 0.19 -0.04 2.70 3.07 2k36A13 VAL 63 H 0.11 0.53 -0.09 -0.55 8.24 8.24 2k36A13 VAL 63 HA 0.04 0.08 0.45 -0.75 4.13 3.95 2k36A13 VAL 63 HB 0.16 0.26 0.21 -0.04 2.12 2.71 2k36A13 VAL 63 HG13 0.11 -0.02 -0.14 -0.04 0.97 0.87 2k36A13 VAL 63 HG23 0.07 -0.01 0.08 -0.04 0.95 1.05 2k36A13 ALA 64 H 0.08 0.27 -0.64 -0.55 8.40 7.57 2k36A13 ALA 64 HA -0.19 -0.01 0.65 -0.75 4.34 4.04 2k36A13 ALA 64 HB3 0.22 0.12 0.16 -0.04 1.41 1.87 2k36A13 ILE 65 H 0.07 0.55 -0.05 -0.55 8.25 8.27 2k36A13 ILE 65 HA 0.07 -0.07 0.33 -0.75 4.18 3.76 2k36A13 ILE 65 HB 0.04 0.16 0.15 -0.04 1.89 2.20 2k36A13 ILE 65 HG12 0.05 -0.07 -0.01 -0.04 1.49 1.42 2k36A13 ILE 65 HG13 0.07 0.36 0.09 -0.04 1.21 1.69 2k36A13 ILE 65 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.87 2k36A13 ILE 65 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.70 2k36A13 ARG 66 H 0.02 0.58 -0.33 -0.55 8.46 8.18 2k36A13 ARG 66 HA -0.02 0.03 0.48 -0.75 4.34 4.08 2k36A13 ARG 66 HB2 -0.02 -0.02 0.08 -0.04 1.90 1.90 2k36A13 ARG 66 HB3 -0.03 0.15 0.19 -0.04 1.80 2.08 2k36A13 ARG 66 HG2 -0.20 0.01 -0.28 -0.04 1.67 1.17 2k36A13 ARG 66 HG3 -0.09 -0.02 0.02 -0.04 1.67 1.54 2k36A13 ARG 66 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.12 2k36A13 ARG 66 HD3 -0.05 -0.02 0.04 -0.04 3.22 3.14 2k36A13 TYR 67 H -0.00 0.17 -0.33 -0.55 8.29 7.57 2k36A13 TYR 67 HA -0.13 0.09 0.37 -0.75 4.56 4.14 2k36A13 TYR 67 HB2 -0.30 0.30 0.22 -0.04 3.06 3.24 2k36A13 TYR 67 HB3 -0.81 -0.12 0.21 -0.04 2.98 2.22 2k36A13 TYR 67 HD2 -0.18 0.09 -0.16 -0.04 7.15 6.86 2k36A13 TYR 67 HE2 -0.09 -0.09 -0.07 -0.04 6.85 6.56 2k36A13 TYR 68 H -0.25 0.25 0.25 -0.55 8.29 7.99 2k36A13 TYR 68 HA 0.06 0.05 0.52 -0.75 4.56 4.44 2k36A13 TYR 68 HB2 0.03 0.04 0.03 -0.04 3.06 3.12 2k36A13 TYR 68 HB3 0.00 -0.04 0.06 -0.04 2.98 2.95 2k36A13 TYR 68 HD2 -0.03 0.02 0.02 -0.04 7.15 7.11 2k36A13 TYR 68 HE2 -0.13 0.08 -0.19 -0.04 6.85 6.57 2k36A13 GLY 69 H 0.12 0.37 -0.16 -0.55 8.43 8.22 2k36A13 GLY 69 HA2 0.05 0.40 0.36 -0.51 4.01 4.31 2k36A13 GLY 69 HA3 0.07 0.13 0.58 -0.51 4.01 4.28 2k36A13 ILE 70 H 0.04 0.32 0.20 -0.55 8.25 8.26 2k36A13 ILE 70 HA 0.05 0.06 0.30 -0.75 4.18 3.84 2k36A13 ILE 70 HB 0.03 0.06 0.16 -0.04 1.89 2.09 2k36A13 ILE 70 HG12 0.03 0.05 0.00 -0.04 1.49 1.54 2k36A13 ILE 70 HG13 0.03 -0.00 -0.06 -0.04 1.21 1.14 2k36A13 ILE 70 HG23 0.03 0.02 0.02 -0.04 0.93 0.95 2k36A13 ILE 70 HD13 0.04 -0.00 0.02 -0.04 0.88 0.90 2k36A13 ASP 71 H 0.03 0.12 -0.09 -0.55 8.40 7.92 2k36A13 ASP 71 HA 0.03 0.10 0.38 -0.75 4.63 4.38 2k36A13 ASP 71 HB2 0.02 0.03 0.10 -0.04 2.71 2.82 2k36A13 ASP 71 HB3 0.02 -0.01 0.09 -0.04 2.70 2.76 2k36A13 LYS 72 H 0.04 0.15 -0.23 -0.55 8.42 7.82 2k36A13 LYS 72 HA 0.02 0.05 0.40 -0.75 4.32 4.03 2k36A13 LYS 72 HB2 0.06 0.32 0.10 -0.04 1.87 2.30 2k36A13 LYS 72 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.67 2k36A13 LYS 72 HG2 0.00 -0.10 0.04 -0.04 1.46 1.37 2k36A13 LYS 72 HG3 0.01 0.14 0.11 -0.04 1.46 1.68 2k36A13 LYS 72 HD2 -0.07 0.01 0.02 -0.04 1.69 1.62 2k36A13 LYS 72 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.55 2k36A13 LYS 72 HE2 -0.05 -0.05 0.06 -0.04 2.99 2.90 2k36A13 LYS 72 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2k36A13 ILE 73 H 0.06 0.73 -0.20 -0.55 8.25 8.29 2k36A13 ILE 73 HA 0.02 -0.02 0.37 -0.75 4.18 3.80 2k36A13 ILE 73 HB 0.05 0.08 0.11 -0.04 1.89 2.09 2k36A13 ILE 73 HG12 0.12 -0.07 -0.07 -0.04 1.49 1.42 2k36A13 ILE 73 HG13 0.13 0.37 -0.20 -0.04 1.21 1.47 2k36A13 ILE 73 HG23 0.02 -0.00 -0.12 -0.04 0.93 0.79 2k36A13 ILE 73 HD13 0.13 -0.03 -0.37 -0.04 0.88 0.56 2k36A13 ASN 74 H 0.03 0.80 -0.09 -0.55 8.53 8.72 2k36A13 ASN 74 HA -0.02 -0.01 0.44 -0.75 4.76 4.41 2k36A13 ASN 74 HB2 0.02 0.17 0.21 -0.04 2.88 3.25 2k36A13 ASN 74 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2k36A13 ASN 74 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 2k36A13 ASN 74 HD22 0.03 -0.08 -0.10 -0.04 7.74 7.54 2k36A13 GLU 75 H 0.03 0.53 -0.19 -0.55 8.60 8.43 2k36A13 GLU 75 HA 0.05 0.04 0.44 -0.75 4.29 4.07 2k36A13 GLU 75 HB2 0.08 0.07 0.15 -0.04 2.09 2.34 2k36A13 GLU 75 HB3 0.11 -0.04 0.06 -0.04 1.99 2.08 2k36A13 GLU 75 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 2k36A13 GLU 75 HG3 0.04 0.37 0.08 -0.04 2.34 2.78 2k36A13 ILE 76 H 0.06 0.61 -0.14 -0.55 8.25 8.24 2k36A13 ILE 76 HA 0.18 -0.01 0.46 -0.75 4.18 4.06 2k36A13 ILE 76 HB 0.04 0.19 0.24 -0.04 1.89 2.32 2k36A13 ILE 76 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.38 2k36A13 ILE 76 HG13 0.29 -0.11 0.06 -0.04 1.21 1.41 2k36A13 ILE 76 HG23 -0.04 -0.02 -0.09 -0.04 0.93 0.74 2k36A13 ILE 76 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 2k36A13 VAL 77 H -0.02 0.91 0.12 -0.55 8.24 8.71 2k36A13 VAL 77 HA -0.08 -0.02 0.33 -0.75 4.13 3.60 2k36A13 VAL 77 HB -0.10 -0.02 0.04 -0.04 2.12 2.00 2k36A13 VAL 77 HG13 -0.17 0.05 0.10 -0.04 0.97 0.92 2k36A13 VAL 77 HG23 -0.26 -0.02 -0.22 -0.04 0.95 0.41 2k36A13 GLU 78 H -0.08 0.41 -0.16 -0.55 8.60 8.21 2k36A13 GLU 78 HA -0.01 0.03 0.39 -0.75 4.29 3.95 2k36A13 GLU 78 HB2 0.00 0.15 0.11 -0.04 2.09 2.31 2k36A13 GLU 78 HB3 0.04 -0.03 0.00 -0.04 1.99 1.97 2k36A13 GLU 78 HG2 -0.16 -0.04 0.03 -0.04 2.34 2.12 2k36A13 GLU 78 HG3 -0.13 0.11 0.11 -0.04 2.34 2.39 2k36A13 ALA 79 H 0.04 0.33 -0.39 -0.55 8.40 7.83 2k36A13 ALA 79 HA 0.03 0.02 0.57 -0.75 4.34 4.21 2k36A13 ALA 79 HB3 -0.03 0.12 0.27 -0.04 1.41 1.73 2k36A13 MET 80 H 0.11 0.65 -0.01 -0.55 8.47 8.67 2k36A13 MET 80 HA 0.39 -0.06 0.34 -0.75 4.52 4.44 2k36A13 MET 80 HB2 0.39 0.24 0.06 -0.04 2.15 2.80 2k36A13 MET 80 HB3 0.53 -0.07 0.02 -0.04 2.03 2.47 2k36A13 MET 80 HG2 0.02 0.35 0.10 -0.04 2.63 3.06 2k36A13 MET 80 HG3 -0.08 -0.10 0.00 -0.04 2.56 2.34 2k36A13 MET 80 HE3 -0.05 0.02 -0.03 -0.04 2.10 2.00 2k36A13 SER 81 H 0.28 0.30 -0.83 -0.55 8.46 7.67 2k36A13 SER 81 HA 0.04 0.02 0.11 -0.75 4.49 3.91 2k36A13 SER 81 HB2 0.21 0.26 0.10 -0.04 3.95 4.47 2k36A13 SER 81 HB3 0.22 -0.12 0.05 -0.04 3.93 4.04 2k36A13 GLU 82 H 0.08 0.51 -0.36 -0.55 8.60 8.28 2k36A13 GLU 82 HA -0.05 0.15 0.93 -0.75 4.29 4.57 2k36A13 GLU 82 HB2 -0.00 0.12 0.16 -0.04 2.09 2.32 2k36A13 GLU 82 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.00 2k36A13 GLU 82 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2k36A13 GLU 82 HG3 0.03 0.09 -0.02 -0.04 2.34 2.40 2k36A13 GLY 83 H 0.05 0.28 -0.24 -0.55 8.43 7.98 2k36A13 GLY 83 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 2k36A13 GLY 83 HA3 -0.05 0.11 0.58 -0.51 4.01 4.13 2k36A13 ASP 84 H -0.02 0.35 -0.13 -0.55 8.40 8.05 2k36A13 ASP 84 HA -0.31 0.11 0.76 -0.75 4.63 4.43 2k36A13 ASP 84 HB2 -0.10 0.09 -0.19 -0.04 2.71 2.46 2k36A13 ASP 84 HB3 -0.10 -0.02 0.04 -0.04 2.70 2.59 2k36A13 HIS 85 H -0.59 0.25 0.07 -0.55 8.41 7.59 2k36A13 HIS 85 HA -0.62 0.17 0.67 -0.75 4.63 4.09 2k36A13 HIS 85 HB2 -0.17 -0.28 0.06 -0.04 3.26 2.84 2k36A13 HIS 85 HB3 -0.14 0.09 -0.25 -0.04 3.20 2.86 2k36A13 HIS 85 HD2 -0.06 0.15 -0.34 -0.04 6.97 6.67 2k36A13 HIS 85 HE1 0.05 0.05 -0.11 -0.04 7.75 7.69 2k36A13 TYR 86 H -0.04 0.05 0.02 -0.55 8.29 7.77 2k36A13 TYR 86 HA 0.03 0.28 0.93 -0.75 4.56 5.04 2k36A13 TYR 86 HB2 -0.01 -0.32 0.17 -0.04 3.06 2.85 2k36A13 TYR 86 HB3 0.01 0.09 0.01 -0.04 2.98 3.05 2k36A13 TYR 86 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2k36A13 TYR 86 HE2 0.01 0.02 -0.05 -0.04 6.85 6.79 2k36A13 ILE 87 H 0.24 0.06 0.09 -0.55 8.25 8.08 2k36A13 ILE 87 HA -0.09 -0.06 0.43 -0.75 4.18 3.71 2k36A13 ILE 87 HB -0.07 0.33 0.10 -0.04 1.89 2.21 2k36A13 ILE 87 HG12 -0.22 0.03 -0.05 -0.04 1.49 1.22 2k36A13 ILE 87 HG13 -0.17 -0.01 0.02 -0.04 1.21 1.02 2k36A13 ILE 87 HG23 -0.40 -0.01 -0.06 -0.04 0.93 0.42 2k36A13 ILE 87 HD13 -0.08 0.00 -0.16 -0.04 0.88 0.60 2k36A13 ASN 88 H -0.09 0.14 0.11 -0.55 8.53 8.14 2k36A13 ASN 88 HA 0.06 0.27 0.78 -0.75 4.76 5.11 2k36A13 ASN 88 HB2 0.01 0.02 0.06 -0.04 2.88 2.92 2k36A13 ASN 88 HB3 0.06 0.03 0.12 -0.04 2.79 2.97 2k36A13 ASN 88 HD21 0.06 0.05 -0.05 -0.04 7.03 7.04 2k36A13 ASN 88 HD22 0.04 -0.00 -0.11 -0.04 7.74 7.63 2k36A13 PHE 89 H -0.29 -0.01 -0.29 -0.55 8.34 7.20 2k36A13 PHE 89 HA -0.01 0.01 0.24 -0.75 4.62 4.11 2k36A13 PHE 89 HB2 0.02 0.29 -0.03 -0.04 3.15 3.39 2k36A13 PHE 89 HB3 0.04 -0.16 0.17 -0.04 3.06 3.06 2k36A13 PHE 89 HD2 0.02 0.01 -0.19 -0.04 7.28 7.09 2k36A13 PHE 89 HE2 0.03 0.01 -0.04 -0.04 7.38 7.33 2k36A13 PHE 89 HZ 0.03 0.00 -0.03 -0.04 7.32 7.28 2k36A13 THR 90 H 0.23 0.13 0.08 -0.55 8.28 8.18 2k36A13 THR 90 HA -0.03 0.02 0.66 -0.75 4.39 4.29 2k36A13 THR 90 HB -0.17 0.34 -0.09 -0.04 4.32 4.36 2k36A13 THR 90 HG23 0.04 -0.03 -0.04 -0.04 1.22 1.16 2k36A13 LYS 91 H -0.08 0.14 0.14 -0.55 8.42 8.07 2k36A13 LYS 91 HA -0.08 0.15 0.58 -0.75 4.32 4.22 2k36A13 LYS 91 HB2 -0.03 0.07 0.12 -0.04 1.87 1.99 2k36A13 LYS 91 HB3 -0.08 -0.18 0.18 -0.04 1.79 1.68 2k36A13 LYS 91 HG2 -0.04 -0.03 -0.21 -0.04 1.46 1.14 2k36A13 LYS 91 HG3 -0.02 0.04 0.02 -0.04 1.46 1.47 2k36A13 LYS 91 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 2k36A13 LYS 91 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2k36A13 LYS 91 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2k36A13 LYS 91 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 2k36A13 VAL 92 H -0.17 0.05 0.07 -0.55 8.24 7.64 2k36A13 VAL 92 HA -0.18 0.21 0.78 -0.75 4.13 4.18 2k36A13 VAL 92 HB -0.03 -0.07 0.03 -0.04 2.12 2.01 2k36A13 VAL 92 HG13 0.01 0.03 -0.01 -0.04 0.97 0.96 2k36A13 VAL 92 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 2k36A13 HIS 93 H -0.03 0.19 0.02 -0.55 8.41 8.05 2k36A13 HIS 93 HA -0.02 0.22 0.74 -0.75 4.63 4.81 2k36A13 HIS 93 HB2 -0.02 -0.01 0.13 -0.04 3.26 3.33 2k36A13 HIS 93 HB3 -0.02 -0.00 0.13 -0.04 3.20 3.26 2k36A13 HIS 93 HD2 -0.01 -0.05 0.02 -0.04 6.97 6.88 2k36A13 HIS 93 HE1 -0.01 0.02 0.00 -0.04 7.75 7.71 2k36A13 ASP 94 H -0.04 0.16 -0.39 -0.55 8.40 7.58 2k36A13 ASP 94 HA -0.02 0.31 0.86 -0.75 4.63 5.02 2k36A13 ASP 94 HB2 0.00 0.05 -0.04 -0.04 2.71 2.68 2k36A13 ASP 94 HB3 -0.01 -0.08 -0.03 -0.04 2.70 2.54 2k36A13 GLN 95 H -0.11 0.25 0.16 -0.55 8.47 8.22 2k36A13 GLN 95 HA -0.29 0.09 0.22 -0.75 4.36 3.62 2k36A13 GLN 95 HB2 -0.22 0.07 0.16 -0.04 2.15 2.12 2k36A13 GLN 95 HB3 -0.29 0.03 0.10 -0.04 2.02 1.81 2k36A13 GLN 95 HG2 -1.29 -0.03 -0.09 -0.04 2.40 0.94 2k36A13 GLN 95 HG3 -0.54 -0.00 0.04 -0.04 2.39 1.84 2k36A13 GLN 95 HE21 -0.97 -0.04 -0.05 -0.04 6.97 5.87 2k36A13 GLN 95 HE22 0.07 0.07 -0.02 -0.04 7.69 7.77 2k36A13 GLU 96 H -0.14 0.12 -0.15 -0.55 8.60 7.89 2k36A13 GLU 96 HA -0.19 0.10 0.37 -0.75 4.29 3.82 2k36A13 GLU 96 HB2 -0.06 0.03 0.10 -0.04 2.09 2.11 2k36A13 GLU 96 HB3 0.10 -0.01 0.03 -0.04 1.99 2.07 2k36A13 GLU 96 HG2 0.13 0.03 -0.11 -0.04 2.34 2.35 2k36A13 GLU 96 HG3 -0.02 0.00 0.07 -0.04 2.34 2.35 2k36A13 SER 97 H -0.04 0.19 -0.28 -0.55 8.46 7.78 2k36A13 SER 97 HA -0.26 0.10 0.58 -0.75 4.49 4.15 2k36A13 SER 97 HB2 -0.37 -0.06 0.06 -0.04 3.95 3.54 2k36A13 SER 97 HB3 -0.14 0.09 0.04 -0.04 3.93 3.89 2k36A13 LEU 98 H -0.13 0.39 -0.15 -0.55 8.37 7.93 2k36A13 LEU 98 HA -0.02 0.08 0.41 -0.75 4.35 4.07 2k36A13 LEU 98 HB2 -0.25 0.09 0.15 -0.04 1.64 1.59 2k36A13 LEU 98 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 2k36A13 LEU 98 HG -0.09 0.15 -0.55 -0.04 1.64 1.12 2k36A13 LEU 98 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.67 2k36A13 LEU 98 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2k36A13 PHE 99 H -0.20 0.70 -0.04 -0.55 8.34 8.24 2k36A13 PHE 99 HA -0.61 0.04 0.54 -0.75 4.62 3.83 2k36A13 PHE 99 HB2 -0.38 0.12 0.13 -0.04 3.15 2.98 2k36A13 PHE 99 HB3 -0.74 -0.05 -0.00 -0.04 3.06 2.22 2k36A13 PHE 99 HD2 -0.64 -0.01 -0.11 -0.04 7.28 6.48 2k36A13 PHE 99 HE2 -1.31 0.00 -0.08 -0.04 7.38 5.96 2k36A13 PHE 99 HZ -0.40 0.03 -0.11 -0.04 7.32 6.80 2k36A13 ALA 100 H -0.01 0.31 -0.35 -0.55 8.40 7.80 2k36A13 ALA 100 HA 0.06 0.04 0.29 -0.75 4.34 3.98 2k36A13 ALA 100 HB3 -0.29 0.05 0.12 -0.04 1.41 1.25 2k36A13 THR 101 H 0.08 0.46 -0.42 -0.55 8.28 7.85 2k36A13 THR 101 HA 0.17 -0.00 0.32 -0.75 4.39 4.13 2k36A13 THR 101 HB 0.10 0.04 0.09 -0.04 4.32 4.51 2k36A13 THR 101 HG23 0.05 0.11 -0.03 -0.04 1.22 1.30 2k36A13 ILE 102 H 0.07 0.36 -0.42 -0.55 8.25 7.71 2k36A13 ILE 102 HA 0.07 0.11 0.56 -0.75 4.18 4.17 2k36A13 ILE 102 HB 0.13 0.18 0.20 -0.04 1.89 2.36 2k36A13 ILE 102 HG12 0.07 -0.08 0.01 -0.04 1.49 1.45 2k36A13 ILE 102 HG13 0.07 0.02 -0.01 -0.04 1.21 1.24 2k36A13 ILE 102 HG23 0.16 -0.02 -0.15 -0.04 0.93 0.87 2k36A13 ILE 102 HD13 0.01 -0.05 0.02 -0.04 0.88 0.82 2k36A13 GLY 103 H 0.16 0.44 -0.08 -0.55 8.43 8.40 2k36A13 GLY 103 HA2 0.13 0.01 0.21 -0.51 4.01 3.85 2k36A13 GLY 103 HA3 0.14 0.18 -0.16 -0.51 4.01 3.65 2k36A13 ILE 104 H 0.15 0.58 -0.10 -0.55 8.25 8.33 2k36A13 ILE 104 HA 0.07 0.03 0.47 -0.75 4.18 3.99 2k36A13 ILE 104 HB 0.25 0.00 0.11 -0.04 1.89 2.21 2k36A13 ILE 104 HG12 -0.31 -0.02 -0.02 -0.04 1.49 1.09 2k36A13 ILE 104 HG13 -0.12 0.02 -0.17 -0.04 1.21 0.90 2k36A13 ILE 104 HG23 -0.03 0.03 0.05 -0.04 0.93 0.93 2k36A13 ILE 104 HD13 0.01 -0.01 0.05 -0.04 0.88 0.89 2k36A13 CYS 105 H 0.02 0.37 -0.34 -0.55 8.50 8.00 2k36A13 CYS 105 HA -0.10 0.03 0.51 -0.75 4.58 4.26 2k36A13 CYS 105 HB2 0.01 0.19 0.23 -0.04 2.97 3.35 2k36A13 CYS 105 HB3 -0.04 -0.07 0.07 -0.04 2.97 2.88 2k36A13 ALA 106 H 0.03 0.27 -0.43 -0.55 8.40 7.73 2k36A13 ALA 106 HA 0.01 0.02 0.35 -0.75 4.34 3.96 2k36A13 ALA 106 HB3 0.14 0.04 0.06 -0.04 1.41 1.60 2k36A13 LYS 107 H -0.02 0.44 -0.18 -0.55 8.42 8.11 2k36A13 LYS 107 HA -0.04 0.06 0.44 -0.75 4.32 4.02 2k36A13 LYS 107 HB2 -0.04 0.13 0.11 -0.04 1.87 2.04 2k36A13 LYS 107 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.68 2k36A13 LYS 107 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 2k36A13 LYS 107 HG3 0.03 0.06 0.05 -0.04 1.46 1.55 2k36A13 LYS 107 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2k36A13 LYS 107 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 2k36A13 LYS 107 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 2k36A13 LYS 107 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.91 2k36A13 ILE 108 H -0.17 0.23 -0.49 -0.55 8.25 7.26 2k36A13 ILE 108 HA -0.38 0.07 0.34 -0.75 4.18 3.46 2k36A13 ILE 108 HB -0.33 0.18 0.17 -0.04 1.89 1.86 2k36A13 ILE 108 HG12 -0.17 -0.00 0.03 -0.04 1.49 1.30 2k36A13 ILE 108 HG13 -0.16 0.03 0.07 -0.04 1.21 1.11 2k36A13 ILE 108 HG23 -0.74 0.01 -0.14 -0.04 0.93 0.01 2k36A13 ILE 108 HD13 -0.15 -0.04 -0.05 -0.04 0.88 0.60 2k36A13 THR 109 H -0.34 0.41 -0.09 -0.55 8.28 7.72 2k36A13 THR 109 HA -0.63 0.06 0.29 -0.75 4.39 3.36 2k36A13 THR 109 HB -0.19 0.00 0.05 -0.04 4.32 4.14 2k36A13 THR 109 HG23 -0.10 0.01 0.03 -0.04 1.22 1.12 2k36A13 GLU 110 H -0.19 0.27 -0.45 -0.55 8.60 7.68 2k36A13 GLU 110 HA -0.12 0.04 0.39 -0.75 4.29 3.84 2k36A13 GLU 110 HB2 -0.14 0.01 0.01 -0.04 2.09 1.94 2k36A13 GLU 110 HB3 -0.15 -0.06 -0.20 -0.04 1.99 1.55 2k36A13 GLU 110 HG2 -0.09 0.13 0.17 -0.04 2.34 2.51 2k36A13 GLU 110 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 2k36A13 HIS 111 H -0.08 0.45 -0.15 -0.55 8.41 8.08 2k36A13 HIS 111 HA 0.02 0.00 0.30 -0.75 4.63 4.19 2k36A13 HIS 111 HB2 -0.06 0.14 0.15 -0.04 3.26 3.45 2k36A13 HIS 111 HB3 -0.08 0.09 0.05 -0.04 3.20 3.21 2k36A13 HIS 111 HD2 0.06 -0.02 0.02 -0.04 6.97 6.97 2k36A13 HIS 111 HE1 0.13 0.01 -0.03 -0.04 7.75 7.81 2k36A13 TRP 112 H -0.00 0.32 -0.50 -0.55 7.97 7.24 2k36A13 TRP 112 HA 0.01 -0.00 0.37 -0.75 4.62 4.24 2k36A13 TRP 112 HB2 0.02 0.18 0.02 -0.04 3.23 3.40 2k36A13 TRP 112 HB3 0.02 -0.04 0.07 -0.04 3.23 3.23 2k36A13 TRP 112 HD1 0.18 -0.08 -0.22 -0.04 7.22 7.05 2k36A13 TRP 112 HE1 0.08 -0.03 -0.26 -0.04 10.20 9.95 2k36A13 TRP 112 HE3 0.03 -0.04 -0.02 -0.04 7.59 7.53 2k36A13 TRP 112 HZ2 0.03 -0.07 -0.26 -0.04 7.44 7.10 2k36A13 TRP 112 HZ3 0.03 -0.04 -0.07 -0.04 7.13 7.01 2k36A13 TRP 112 HH2 0.02 -0.01 -0.06 -0.04 7.19 7.11 2k36A13 GLY 113 H 0.02 0.63 -0.42 -0.55 8.43 8.11 2k36A13 GLY 113 HA2 0.03 0.00 0.22 -0.51 4.01 3.76 2k36A13 GLY 113 HA3 -0.15 0.02 0.39 -0.51 4.01 3.76 2k36A13 TYR 114 H -0.10 0.19 -0.14 -0.55 8.29 7.69 2k36A13 TYR 114 HA -0.02 0.15 0.08 -0.75 4.56 4.01 2k36A13 TYR 114 HB2 -0.04 -0.04 0.10 -0.04 3.06 3.04 2k36A13 TYR 114 HB3 -0.03 0.02 -0.00 -0.04 2.98 2.92 2k36A13 TYR 114 HD2 -0.05 0.04 0.03 -0.04 7.15 7.13 2k36A13 TYR 114 HE2 -0.03 0.00 0.05 -0.04 6.85 6.83 2k36A13 LYS 115 H 0.10 0.08 -0.11 -0.55 8.42 7.94 2k36A13 LYS 115 HA 0.03 0.23 0.95 -0.75 4.32 4.77 2k36A13 LYS 115 HB2 0.00 0.01 0.10 -0.04 1.87 1.93 2k36A13 LYS 115 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.70 2k36A13 LYS 115 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 2k36A13 LYS 115 HG3 0.01 0.05 -0.46 -0.04 1.46 1.02 2k36A13 LYS 115 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.52 2k36A13 LYS 115 HD3 -0.01 0.02 -0.07 -0.04 1.68 1.58 2k36A13 LYS 115 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2k36A13 LYS 115 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2k36A13 LYS 116 H 0.05 0.29 -0.27 -0.55 8.42 7.94 2k36A13 LYS 116 HA 0.08 0.02 0.29 -0.75 4.32 3.96 2k36A13 LYS 116 HB2 -0.03 0.15 0.13 -0.04 1.87 2.08 2k36A13 LYS 116 HB3 -0.02 -0.00 0.09 -0.04 1.79 1.82 2k36A13 LYS 116 HG2 0.04 -0.05 0.01 -0.04 1.46 1.42 2k36A13 LYS 116 HG3 -0.00 0.05 -0.19 -0.04 1.46 1.28 2k36A13 LYS 116 HD2 -0.01 0.06 0.03 -0.04 1.69 1.72 2k36A13 LYS 116 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 2k36A13 LYS 116 HE2 -0.05 0.07 -0.01 -0.04 2.99 2.96 2k36A13 LYS 116 HE3 -0.06 -0.09 0.01 -0.04 2.99 2.81 2k36A13 ILE 117 H 0.08 0.26 0.16 -0.55 8.25 8.20 2k36A13 ILE 117 HA -0.12 0.11 0.17 -0.75 4.18 3.59 2k36A13 ILE 117 HB -0.05 -0.05 0.01 -0.04 1.89 1.76 2k36A13 ILE 117 HG12 0.03 0.01 -0.07 -0.04 1.49 1.42 2k36A13 ILE 117 HG13 0.13 0.04 0.11 -0.04 1.21 1.46 2k36A13 ILE 117 HG23 -0.02 0.06 0.08 -0.04 0.93 1.01 2k36A13 ILE 117 HD13 0.12 -0.01 -0.09 -0.04 0.88 0.87 2k36A13 SER 118 H -0.25 0.19 0.11 -0.55 8.46 7.97 2k36A13 SER 118 HA -0.31 0.30 0.40 -0.75 4.49 4.12 2k36A13 SER 118 HB2 -1.38 -0.06 -0.26 -0.04 3.95 2.20 2k36A13 SER 118 HB3 -1.21 -0.06 0.34 -0.04 3.93 2.97 2k36A13 GLU 119 H -0.39 0.53 -0.44 -0.55 8.60 7.76 2k36A13 GLU 119 HA -0.14 0.08 0.36 -0.75 4.29 3.83 2k36A13 GLU 119 HB2 -0.13 0.31 0.06 -0.04 2.09 2.29 2k36A13 GLU 119 HB3 -0.15 -0.12 -0.11 -0.04 1.99 1.56 2k36A13 GLU 119 HG2 -0.07 -0.09 -0.13 -0.04 2.34 2.01 2k36A13 GLU 119 HG3 -0.07 0.03 0.08 -0.04 2.34 2.33 2k36A13 SER 120 H -0.31 0.12 0.09 -0.55 8.46 7.81 2k36A13 SER 120 HA -0.01 -0.00 0.24 -0.75 4.49 3.96 2k36A13 SER 120 HB2 -0.07 0.16 -0.09 -0.04 3.95 3.90 2k36A13 SER 120 HB3 -0.05 0.18 -0.14 -0.04 3.93 3.88 2k36A13 ARG 121 H -0.01 0.04 -0.21 -0.55 8.46 7.72 2k36A13 ARG 121 HA -0.17 0.19 0.76 -0.75 4.34 4.38 2k36A13 ARG 121 HB2 -0.23 -0.02 0.03 -0.04 1.90 1.65 2k36A13 ARG 121 HB3 -0.08 0.12 -0.03 -0.04 1.80 1.77 2k36A13 ARG 121 HG2 0.07 -0.04 0.08 -0.04 1.67 1.74 2k36A13 ARG 121 HG3 0.29 -0.06 -0.01 -0.04 1.67 1.86 2k36A13 ARG 121 HD2 0.03 0.04 -0.00 -0.04 3.22 3.25 2k36A13 ARG 121 HD3 0.13 -0.04 0.00 -0.04 3.22 3.27 2k36A13 PHE 122 H -0.27 0.24 0.12 -0.55 8.34 7.88 2k36A13 PHE 122 HA 0.04 0.02 0.39 -0.75 4.62 4.31 2k36A13 PHE 122 HB2 0.03 0.17 0.17 -0.04 3.15 3.48 2k36A13 PHE 122 HB3 0.04 -0.04 0.03 -0.04 3.06 3.04 2k36A13 PHE 122 HD2 0.02 0.04 -0.10 -0.04 7.28 7.19 2k36A13 PHE 122 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 2k36A13 PHE 122 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 2k36A13 GLN 123 H 0.24 0.77 0.26 -0.55 8.47 9.19 2k36A13 GLN 123 HA 0.15 0.16 0.84 -0.75 4.36 4.76 2k36A13 GLN 123 HB2 0.14 0.00 0.01 -0.04 2.15 2.25 2k36A13 GLN 123 HB3 0.12 -0.03 -0.10 -0.04 2.02 1.98 2k36A13 GLN 123 HG2 0.16 -0.05 -0.31 -0.04 2.40 2.16 2k36A13 GLN 123 HG3 0.09 -0.02 -0.07 -0.04 2.39 2.34 2k36A13 GLN 123 HE21 0.07 -0.02 -0.05 -0.04 6.97 6.93 2k36A13 GLN 123 HE22 0.09 -0.01 -0.03 -0.04 7.69 7.69 2k36A13 SER 124 H 0.16 0.15 0.01 -0.55 8.46 8.23 2k36A13 SER 124 HA 0.32 0.16 0.67 -0.75 4.49 4.88 2k36A13 SER 124 HB2 0.14 -0.08 0.15 -0.04 3.95 4.11 2k36A13 SER 124 HB3 0.20 0.05 0.07 -0.04 3.93 4.22 2k36A13 LEU 125 H 0.19 0.48 -0.10 -0.55 8.37 8.40 2k36A13 LEU 125 HA 0.12 -0.04 0.30 -0.75 4.35 3.97 2k36A13 LEU 125 HB2 0.10 -0.02 0.01 -0.04 1.64 1.69 2k36A13 LEU 125 HB3 0.11 -0.01 0.04 -0.04 1.64 1.74 2k36A13 LEU 125 HG 0.14 0.08 0.16 -0.04 1.64 1.97 2k36A13 LEU 125 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.93 2k36A13 LEU 125 HD23 0.09 0.00 0.04 -0.04 0.89 0.98 2k36A13 GLY 126 H 0.09 0.16 0.21 -0.55 8.43 8.34 2k36A13 GLY 126 HA2 0.07 0.06 0.25 -0.51 4.01 3.89 2k36A13 GLY 126 HA3 0.07 0.21 0.56 -0.51 4.01 4.34 2k36A13 ASN 127 H -0.00 0.23 0.05 -0.55 8.53 8.25 2k36A13 ASN 127 HA 0.03 0.04 0.59 -0.75 4.76 4.67 2k36A13 ASN 127 HB2 -0.03 0.03 0.18 -0.04 2.88 3.01 2k36A13 ASN 127 HB3 0.01 0.02 0.07 -0.04 2.79 2.84 2k36A13 ASN 127 HD21 -0.08 -0.00 0.01 -0.04 7.03 6.91 2k36A13 ASN 127 HD22 -0.00 0.04 -0.04 -0.04 7.74 7.70 2k36A13 ILE 128 H 0.04 0.32 0.09 -0.55 8.25 8.15 2k36A13 ILE 128 HA 0.03 0.29 0.84 -0.75 4.18 4.59 2k36A13 ILE 128 HB 0.06 0.02 0.04 -0.04 1.89 1.97 2k36A13 ILE 128 HG12 0.06 0.24 0.08 -0.04 1.49 1.83 2k36A13 ILE 128 HG13 0.06 -0.48 0.24 -0.04 1.21 0.98 2k36A13 ILE 128 HG23 0.04 0.04 -0.16 -0.04 0.93 0.80 2k36A13 ILE 128 HD13 0.07 0.05 0.02 -0.04 0.88 0.98 2k36A13 THR 129 H 0.06 0.20 0.13 -0.55 8.28 8.12 2k36A13 THR 129 HA 0.05 0.11 0.44 -0.75 4.39 4.24 2k36A13 THR 129 HB 0.05 0.05 -0.00 -0.04 4.32 4.38 2k36A13 THR 129 HG23 0.06 0.01 0.00 -0.04 1.22 1.26 2k36A13 ASP 130 H 0.05 0.01 -0.19 -0.55 8.40 7.72 2k36A13 ASP 130 HA 0.04 0.15 0.41 -0.75 4.63 4.48 2k36A13 ASP 130 HB2 0.05 -0.02 0.01 -0.04 2.71 2.70 2k36A13 ASP 130 HB3 0.05 0.06 0.08 -0.04 2.70 2.85 2k36A13 LEU 131 H 0.04 0.18 -0.83 -0.55 8.37 7.22 2k36A13 LEU 131 HA 0.06 0.12 0.46 -0.75 4.35 4.23 2k36A13 LEU 131 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.55 2k36A13 LEU 131 HB3 0.03 0.09 -0.31 -0.04 1.64 1.41 2k36A13 LEU 131 HG 0.04 -0.09 -0.15 -0.04 1.64 1.40 2k36A13 LEU 131 HD13 0.01 0.06 -0.06 -0.04 0.93 0.91 2k36A13 LEU 131 HD23 0.04 0.00 -0.22 -0.04 0.89 0.67 2k36A13 MET 132 H 0.04 0.23 -0.29 -0.55 8.47 7.90 2k36A13 MET 132 HA 0.04 0.18 0.79 -0.75 4.52 4.76 2k36A13 MET 132 HB2 0.03 -0.15 0.08 -0.04 2.15 2.08 2k36A13 MET 132 HB3 0.04 0.09 -0.13 -0.04 2.03 1.99 2k36A13 MET 132 HG2 0.04 -0.01 -0.06 -0.04 2.63 2.56 2k36A13 MET 132 HG3 0.04 0.08 0.00 -0.04 2.56 2.64 2k36A13 MET 132 HE3 0.03 -0.04 -0.13 -0.04 2.10 1.92 2k36A13 THR 133 H 0.03 0.10 0.17 -0.55 8.28 8.03 2k36A13 THR 133 HA 0.02 0.35 0.90 -0.75 4.39 4.91 2k36A13 THR 133 HB 0.01 0.04 0.11 -0.04 4.32 4.44 2k36A13 THR 133 HG23 0.02 0.08 -0.19 -0.04 1.22 1.08 2k36A13 ASP 134 H 0.01 0.33 0.18 -0.55 8.40 8.37 2k36A13 ASP 134 HA 0.01 0.10 0.52 -0.75 4.63 4.51 2k36A13 ASP 134 HB2 0.01 0.08 0.15 -0.04 2.71 2.90 2k36A13 ASP 134 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 2k36A13 ASP 135 H 0.01 0.12 -0.32 -0.55 8.40 7.66 2k36A13 ASP 135 HA 0.01 0.14 0.37 -0.75 4.63 4.39 2k36A13 ASP 135 HB2 0.00 0.05 0.07 -0.04 2.71 2.79 2k36A13 ASP 135 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 2k36A13 ASN 136 H 0.02 0.31 -0.47 -0.55 8.53 7.84 2k36A13 ASN 136 HA 0.03 0.11 0.41 -0.75 4.76 4.55 2k36A13 ASN 136 HB2 0.02 -0.13 0.19 -0.04 2.88 2.92 2k36A13 ASN 136 HB3 0.03 0.14 0.07 -0.04 2.79 2.99 2k36A13 ASN 136 HD21 0.03 -0.06 0.10 -0.04 7.03 7.05 2k36A13 ASN 136 HD22 0.03 0.08 -0.04 -0.04 7.74 7.78 2k36A13 ILE 137 H 0.02 0.31 -0.25 -0.55 8.25 7.79 2k36A13 ILE 137 HA 0.02 0.03 0.38 -0.75 4.18 3.86 2k36A13 ILE 137 HB 0.01 0.25 0.23 -0.04 1.89 2.33 2k36A13 ILE 137 HG12 -0.02 -0.11 -0.24 -0.04 1.49 1.09 2k36A13 ILE 137 HG13 0.00 0.01 -0.08 -0.04 1.21 1.10 2k36A13 ILE 137 HG23 -0.01 0.05 -0.04 -0.04 0.93 0.90 2k36A13 ILE 137 HD13 0.01 0.11 -0.19 -0.04 0.88 0.77 2k36A13 ASN 138 H 0.02 0.32 -0.38 -0.55 8.53 7.94 2k36A13 ASN 138 HA 0.02 0.03 0.45 -0.75 4.76 4.51 2k36A13 ASN 138 HB2 0.02 0.22 0.14 -0.04 2.88 3.22 2k36A13 ASN 138 HB3 0.02 0.02 0.02 -0.04 2.79 2.81 2k36A13 ASN 138 HD21 0.01 0.15 0.20 -0.04 7.03 7.35 2k36A13 ASN 138 HD22 0.01 -0.06 -0.00 -0.04 7.74 7.64 2k36A13 ILE 139 H 0.05 0.24 -0.27 -0.55 8.25 7.72 2k36A13 ILE 139 HA 0.08 0.07 0.39 -0.75 4.18 3.97 2k36A13 ILE 139 HB 0.08 0.17 0.20 -0.04 1.89 2.30 2k36A13 ILE 139 HG12 -0.01 -0.02 0.05 -0.04 1.49 1.46 2k36A13 ILE 139 HG13 0.02 -0.01 0.06 -0.04 1.21 1.24 2k36A13 ILE 139 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 2k36A13 ILE 139 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 2k36A13 LEU 140 H 0.10 0.53 -0.23 -0.55 8.37 8.21 2k36A13 LEU 140 HA 0.18 0.02 0.32 -0.75 4.35 4.11 2k36A13 LEU 140 HB2 0.06 0.17 0.18 -0.04 1.64 2.01 2k36A13 LEU 140 HB3 0.04 0.02 0.09 -0.04 1.64 1.75 2k36A13 LEU 140 HG 0.03 -0.04 -0.04 -0.04 1.64 1.55 2k36A13 LEU 140 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 2k36A13 LEU 140 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.79 2k36A13 ILE 141 H 0.05 0.78 0.02 -0.55 8.25 8.55 2k36A13 ILE 141 HA 0.03 -0.06 0.35 -0.75 4.18 3.75 2k36A13 ILE 141 HB 0.03 0.14 0.16 -0.04 1.89 2.18 2k36A13 ILE 141 HG12 0.00 0.13 0.08 -0.04 1.49 1.66 2k36A13 ILE 141 HG13 -0.00 -0.11 -0.10 -0.04 1.21 0.96 2k36A13 ILE 141 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.75 2k36A13 ILE 141 HD13 -0.02 0.05 -0.15 -0.04 0.88 0.72 2k36A13 LEU 142 H 0.09 0.37 -0.52 -0.55 8.37 7.77 2k36A13 LEU 142 HA 0.05 0.03 0.23 -0.75 4.35 3.91 2k36A13 LEU 142 HB2 0.11 0.13 0.22 -0.04 1.64 2.06 2k36A13 LEU 142 HB3 0.08 -0.02 -0.03 -0.04 1.64 1.63 2k36A13 LEU 142 HG 0.03 -0.02 0.00 -0.04 1.64 1.62 2k36A13 LEU 142 HD13 0.03 0.05 -0.01 -0.04 0.93 0.96 2k36A13 LEU 142 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 2k36A13 PHE 143 H 0.29 0.74 0.06 -0.55 8.34 8.88 2k36A13 PHE 143 HA 0.10 0.03 0.42 -0.75 4.62 4.41 2k36A13 PHE 143 HB2 0.31 0.03 0.12 -0.04 3.15 3.56 2k36A13 PHE 143 HB3 0.18 0.02 0.14 -0.04 3.06 3.36 2k36A13 PHE 143 HD2 0.16 -0.01 -0.12 -0.04 7.28 7.27 2k36A13 PHE 143 HE2 0.16 -0.01 -0.04 -0.04 7.38 7.45 2k36A13 PHE 143 HZ 0.21 0.00 -0.03 -0.04 7.32 7.46 2k36A13 LEU 144 H 0.24 0.65 -0.15 -0.55 8.37 8.56 2k36A13 LEU 144 HA 0.04 0.03 0.40 -0.75 4.35 4.07 2k36A13 LEU 144 HB2 0.04 0.09 0.09 -0.04 1.64 1.81 2k36A13 LEU 144 HB3 0.01 -0.09 0.02 -0.04 1.64 1.53 2k36A13 LEU 144 HG 0.15 0.53 0.08 -0.04 1.64 2.36 2k36A13 LEU 144 HD13 -0.01 -0.06 -0.12 -0.04 0.93 0.70 2k36A13 LEU 144 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2k36A13 GLU 145 H 0.03 0.54 -0.23 -0.55 8.60 8.40 2k36A13 GLU 145 HA -0.01 -0.16 0.04 -0.75 4.29 3.40 2k36A13 GLU 145 HB2 0.01 0.15 0.15 -0.04 2.09 2.35 2k36A13 GLU 145 HB3 -0.01 0.01 -0.10 -0.04 1.99 1.86 2k36A13 GLU 145 HG2 -0.00 -0.10 -0.08 -0.04 2.34 2.12 2k36A13 GLU 145 HG3 0.01 0.17 0.01 -0.04 2.34 2.49 2k36A13 LYS 146 H -0.07 0.30 -0.53 -0.55 8.42 7.57 2k36A13 LYS 146 HA -0.06 0.01 0.56 -0.75 4.32 4.08 2k36A13 LYS 146 HB2 -0.21 0.09 0.10 -0.04 1.87 1.80 2k36A13 LYS 146 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.61 2k36A13 LYS 146 HG2 -0.08 -0.04 0.07 -0.04 1.46 1.37 2k36A13 LYS 146 HG3 -0.18 0.17 0.15 -0.04 1.46 1.56 2k36A13 LYS 146 HD2 -0.26 -0.03 0.05 -0.04 1.69 1.41 2k36A13 LYS 146 HD3 -0.12 -0.02 0.04 -0.04 1.68 1.54 2k36A13 LYS 146 HE2 -0.06 -0.05 0.01 -0.04 2.99 2.85 2k36A13 LYS 146 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 2k36A13 LYS 147 H -0.08 0.55 0.02 -0.55 8.42 8.35 2k36A13 LYS 147 HA -0.05 0.21 0.97 -0.75 4.32 4.70 2k36A13 LYS 147 HB2 -0.07 -0.04 0.02 -0.04 1.87 1.74 2k36A13 LYS 147 HB3 -0.06 -0.04 0.08 -0.04 1.79 1.73 2k36A13 LYS 147 HG2 -0.09 -0.02 -0.08 -0.04 1.46 1.23 2k36A13 LYS 147 HG3 -0.12 -0.11 -0.49 -0.04 1.46 0.70 2k36A13 LYS 147 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.54 2k36A13 LYS 147 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.44 2k36A13 LYS 147 HE2 -0.27 -0.04 -0.02 -0.04 2.99 2.62 2k36A13 LYS 147 HE3 -0.34 0.31 0.12 -0.04 2.99 3.04 2k36A13 LEU 148 H -0.04 0.51 0.19 -0.55 8.37 8.48 2k36A13 LEU 148 HA -0.03 0.15 0.67 -0.75 4.35 4.39 2k36A13 LEU 148 HB2 -0.02 0.03 -0.69 -0.04 1.64 0.91 2k36A13 LEU 148 HB3 -0.02 -0.30 -0.03 -0.04 1.64 1.25 2k36A13 LEU 148 HG -0.03 -0.02 -0.15 -0.04 1.64 1.40 2k36A13 LEU 148 HD13 -0.03 -0.13 -0.44 -0.04 0.93 0.29 2k36A13 LEU 148 HD23 -0.04 0.03 -0.37 -0.04 0.89 0.47 2k36A13 ASN 149 H -0.02 -0.30 0.14 -0.55 8.53 7.80 2k36A13 ASN 149 HA -0.01 -0.03 0.27 -0.75 4.76 4.23 2k36A13 ASN 149 HB2 -0.01 -0.09 -0.02 -0.04 2.88 2.71 2k36A13 ASN 149 HB3 -0.01 0.41 0.40 -0.04 2.79 3.54 2k36A13 ASN 149 HD21 -0.01 0.10 0.05 -0.04 7.03 7.13 2k36A13 ASN 149 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67