============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 -12.172 -6.991 13.343 -99.200 -91.000 HIS 3 0.900 -20.886 -9.919 15.428 -99.200 -91.000 HIS 4 0.900 -15.903 -15.382 12.401 -99.200 -91.000 HIS 5 0.900 -13.076 -12.819 6.966 -99.200 -91.000 HIS 6 0.900 -19.176 -15.222 4.945 -99.200 -91.000 HIS 7 0.900 -25.387 -10.766 5.709 -99.200 -91.000 HIS 12 0.900 -16.245 -7.423 -11.412 -99.200 -91.000 PHE 19 1.000 -4.877 6.167 -8.341 -99.200 -91.000 HIS 22 0.900 -11.339 -2.058 -11.570 -99.200 -91.000 HIS 24 0.900 -1.960 -1.959 -6.920 -99.200 -91.000 TRP 25 1.040 -7.102 1.572 -7.159 -99.200 -91.000 TRP6 25 1.020 -4.751 1.718 -7.231 -99.200 -91.000 HIS 47 0.900 -3.240 7.450 -4.351 -99.200 -91.000 TRP 50 1.040 1.578 20.151 -2.664 -99.200 -91.000 TRP6 50 1.020 3.820 20.000 -3.385 -99.200 -91.000 PHE 61 1.000 -1.287 2.034 -10.976 -99.200 -91.000 HIS 72 0.900 -5.102 -12.293 -10.166 -99.200 -91.000 PHE 74 1.000 0.562 -5.830 -5.255 -99.200 -91.000 PHE 90 1.000 -0.395 9.890 8.262 -99.200 -91.000 TYR 96 0.840 6.041 10.029 2.886 -99.200 -91.000 PHE 102 1.000 4.129 -5.000 -0.934 -99.200 -91.000 HIS 110 0.900 6.030 -5.389 9.329 -99.200 -91.000 TYR 122 0.840 9.613 12.497 -0.349 -99.200 -91.000 TYR 124 0.840 7.257 4.106 3.691 -99.200 -91.000 PHE 125 1.000 7.545 11.121 -4.737 -99.200 -91.000 TYR 126 0.840 6.053 3.065 -4.747 -99.200 -91.000 PHE 148 1.000 6.369 -10.753 6.650 -99.200 -91.000 HIS 152 0.900 11.179 -17.253 6.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8vA40 MET 1 HA -0.13 -0.02 0.19 -0.75 4.52 3.81 2k8vA40 MET 1 HB2 -0.05 -0.05 0.08 -0.04 2.15 2.09 2k8vA40 MET 1 HB3 -0.17 0.01 -0.07 -0.04 2.03 1.76 2k8vA40 MET 1 HG2 -0.07 0.00 0.02 -0.04 2.63 2.54 2k8vA40 MET 1 HG3 -0.05 -0.00 0.04 -0.04 2.56 2.50 2k8vA40 MET 1 HE3 -0.02 -0.00 0.02 -0.04 2.10 2.05 2k8vA40 HIS 2 H -0.05 0.22 0.08 -0.55 8.41 8.11 2k8vA40 HIS 2 HA -0.02 0.17 0.95 -0.75 4.63 4.97 2k8vA40 HIS 2 HB2 -0.12 0.02 0.13 -0.04 3.26 3.25 2k8vA40 HIS 2 HB3 -0.11 -0.10 -0.01 -0.04 3.20 2.94 2k8vA40 HIS 2 HD2 -0.04 -0.00 -0.07 -0.04 6.97 6.81 2k8vA40 HIS 2 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2k8vA40 HIS 3 H 0.15 0.21 0.01 -0.55 8.41 8.23 2k8vA40 HIS 3 HA 0.00 0.18 0.73 -0.75 4.63 4.79 2k8vA40 HIS 3 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 2k8vA40 HIS 3 HB3 0.05 0.04 0.22 -0.04 3.20 3.47 2k8vA40 HIS 3 HD2 -0.01 0.02 -0.09 -0.04 6.97 6.84 2k8vA40 HIS 3 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 2k8vA40 HIS 4 H -0.05 0.09 -0.66 -0.55 8.41 7.24 2k8vA40 HIS 4 HA -0.09 -0.04 0.30 -0.75 4.63 4.05 2k8vA40 HIS 4 HB2 0.10 0.15 -0.38 -0.04 3.26 3.10 2k8vA40 HIS 4 HB3 0.13 0.02 -0.11 -0.04 3.20 3.21 2k8vA40 HIS 4 HD2 -0.10 -0.01 0.01 -0.04 6.97 6.84 2k8vA40 HIS 4 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2k8vA40 HIS 5 H -0.26 0.10 0.05 -0.55 8.41 7.76 2k8vA40 HIS 5 HA 0.14 0.07 0.46 -0.75 4.63 4.54 2k8vA40 HIS 5 HB2 0.05 0.03 0.04 -0.04 3.26 3.34 2k8vA40 HIS 5 HB3 0.08 -0.02 0.08 -0.04 3.20 3.29 2k8vA40 HIS 5 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2k8vA40 HIS 5 HE1 0.12 0.02 0.03 -0.04 7.75 7.87 2k8vA40 HIS 6 H 0.26 0.34 0.33 -0.55 8.41 8.80 2k8vA40 HIS 6 HA 0.10 0.07 0.48 -0.75 4.63 4.53 2k8vA40 HIS 6 HB2 0.17 0.04 -0.44 -0.04 3.26 3.00 2k8vA40 HIS 6 HB3 0.16 -0.04 -0.00 -0.04 3.20 3.27 2k8vA40 HIS 6 HD2 0.12 0.06 -0.04 -0.04 6.97 7.06 2k8vA40 HIS 6 HE1 0.01 -0.03 0.01 -0.04 7.75 7.69 2k8vA40 HIS 7 H 0.35 0.05 0.08 -0.55 8.41 8.34 2k8vA40 HIS 7 HA 0.10 -0.06 0.35 -0.75 4.63 4.26 2k8vA40 HIS 7 HB2 0.11 0.03 -0.41 -0.04 3.26 2.95 2k8vA40 HIS 7 HB3 0.06 0.07 0.06 -0.04 3.20 3.34 2k8vA40 HIS 7 HD2 0.06 0.02 0.00 -0.04 6.97 7.00 2k8vA40 HIS 7 HE1 0.02 -0.00 0.03 -0.04 7.75 7.75 2k8vA40 MET 8 H -0.05 0.04 0.10 -0.55 8.47 8.02 2k8vA40 MET 8 HA 0.03 -0.04 0.42 -0.75 4.52 4.18 2k8vA40 MET 8 HB2 0.11 0.08 -0.41 -0.04 2.15 1.89 2k8vA40 MET 8 HB3 0.05 0.01 0.16 -0.04 2.03 2.21 2k8vA40 MET 8 HG2 0.05 -0.00 -0.00 -0.04 2.63 2.63 2k8vA40 MET 8 HG3 0.07 -0.03 0.07 -0.04 2.56 2.62 2k8vA40 MET 8 HE3 0.05 0.01 -0.02 -0.04 2.10 2.10 2k8vA40 SER 9 H -0.02 0.07 0.10 -0.55 8.46 8.07 2k8vA40 SER 9 HA -0.02 0.24 0.80 -0.75 4.49 4.75 2k8vA40 SER 9 HB2 -0.03 0.02 -0.02 -0.04 3.95 3.88 2k8vA40 SER 9 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.85 2k8vA40 ASP 10 H -0.01 0.04 0.11 -0.55 8.40 7.98 2k8vA40 ASP 10 HA -0.02 0.19 0.70 -0.75 4.63 4.74 2k8vA40 ASP 10 HB2 -0.03 -0.03 -0.06 -0.04 2.71 2.55 2k8vA40 ASP 10 HB3 -0.01 0.13 -0.18 -0.04 2.70 2.60 2k8vA40 GLY 11 H -0.00 0.09 0.07 -0.55 8.43 8.04 2k8vA40 GLY 11 HA2 0.05 0.04 0.38 -0.51 4.01 3.98 2k8vA40 GLY 11 HA3 0.06 0.25 0.93 -0.51 4.01 4.74 2k8vA40 HIS 12 H -0.16 0.25 -0.28 -0.55 8.41 7.68 2k8vA40 HIS 12 HA -0.03 0.07 0.46 -0.75 4.63 4.37 2k8vA40 HIS 12 HB2 -0.11 -0.03 0.03 -0.04 3.26 3.10 2k8vA40 HIS 12 HB3 -0.06 0.20 -0.05 -0.04 3.20 3.24 2k8vA40 HIS 12 HD2 -0.03 -0.04 -0.18 -0.04 6.97 6.67 2k8vA40 HIS 12 HE1 -0.04 -0.00 0.02 -0.04 7.75 7.68 2k8vA40 ASN 13 H 0.01 0.21 0.05 -0.55 8.53 8.25 2k8vA40 ASN 13 HA -0.01 0.17 1.00 -0.75 4.76 5.16 2k8vA40 ASN 13 HB2 -0.02 -0.08 0.01 -0.04 2.88 2.74 2k8vA40 ASN 13 HB3 0.02 0.11 -0.02 -0.04 2.79 2.85 2k8vA40 ASN 13 HD21 0.01 0.12 0.00 -0.04 7.03 7.12 2k8vA40 ASN 13 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 2k8vA40 GLY 14 H 0.21 0.17 0.17 -0.55 8.43 8.43 2k8vA40 GLY 14 HA2 0.18 0.14 0.89 -0.51 4.01 4.71 2k8vA40 GLY 14 HA3 0.18 -0.11 0.35 -0.51 4.01 3.92 2k8vA40 LEU 15 H 0.27 0.03 -0.12 -0.55 8.37 8.00 2k8vA40 LEU 15 HA -0.04 -0.04 0.28 -0.75 4.35 3.80 2k8vA40 LEU 15 HB2 0.05 0.09 -0.60 -0.04 1.64 1.14 2k8vA40 LEU 15 HB3 0.03 0.07 0.05 -0.04 1.64 1.75 2k8vA40 LEU 15 HG -0.04 -0.11 0.05 -0.04 1.64 1.50 2k8vA40 LEU 15 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 2k8vA40 LEU 15 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2k8vA40 GLY 16 H -0.30 -0.01 -0.03 -0.55 8.43 7.54 2k8vA40 GLY 16 HA2 -0.33 0.31 0.61 -0.51 4.01 4.09 2k8vA40 GLY 16 HA3 -1.82 -0.14 0.22 -0.51 4.01 1.76 2k8vA40 LYS 17 H -0.48 -0.13 0.02 -0.55 8.42 7.28 2k8vA40 LYS 17 HA -0.13 0.12 0.26 -0.75 4.32 3.81 2k8vA40 LYS 17 HB2 -0.19 0.38 0.24 -0.04 1.87 2.26 2k8vA40 LYS 17 HB3 -0.03 -0.13 -0.25 -0.04 1.79 1.35 2k8vA40 LYS 17 HG2 -0.14 0.02 -0.07 -0.04 1.46 1.23 2k8vA40 LYS 17 HG3 -0.07 0.01 -0.15 -0.04 1.46 1.20 2k8vA40 LYS 17 HD2 -0.10 0.05 0.08 -0.04 1.69 1.68 2k8vA40 LYS 17 HD3 -0.07 -0.02 0.04 -0.04 1.68 1.59 2k8vA40 LYS 17 HE2 -0.05 -0.01 0.04 -0.04 2.99 2.93 2k8vA40 LYS 17 HE3 -0.07 -0.01 0.15 -0.04 2.99 3.02 2k8vA40 GLY 18 H -0.34 -0.21 0.10 -0.55 8.43 7.43 2k8vA40 GLY 18 HA2 -0.14 0.06 0.24 -0.51 4.01 3.66 2k8vA40 GLY 18 HA3 -0.05 0.26 0.75 -0.51 4.01 4.46 2k8vA40 PHE 19 H -0.64 -0.26 0.10 -0.55 8.34 6.99 2k8vA40 PHE 19 HA -0.08 0.24 0.85 -0.75 4.62 4.88 2k8vA40 PHE 19 HB2 -0.12 0.09 -0.24 -0.04 3.15 2.84 2k8vA40 PHE 19 HB3 -0.17 0.13 -0.18 -0.04 3.06 2.80 2k8vA40 PHE 19 HD2 -0.48 0.03 -0.24 -0.04 7.28 6.55 2k8vA40 PHE 19 HE2 -1.40 0.11 -0.31 -0.04 7.38 5.73 2k8vA40 PHE 19 HZ -1.76 0.15 -0.15 -0.04 7.32 5.52 2k8vA40 GLY 20 H -1.89 -0.16 0.02 -0.55 8.43 5.85 2k8vA40 GLY 20 HA2 0.17 0.35 0.72 -0.51 4.01 4.74 2k8vA40 GLY 20 HA3 0.09 -0.04 0.26 -0.51 4.01 3.81 2k8vA40 ASP 21 H 0.56 0.21 -0.07 -0.55 8.40 8.55 2k8vA40 ASP 21 HA -0.19 -0.03 0.42 -0.75 4.63 4.08 2k8vA40 ASP 21 HB2 -0.82 0.02 -0.05 -0.04 2.71 1.82 2k8vA40 ASP 21 HB3 -0.15 0.24 -0.09 -0.04 2.70 2.66 2k8vA40 HIS 22 H -0.13 0.08 0.01 -0.55 8.41 7.83 2k8vA40 HIS 22 HA 0.08 -0.13 0.39 -0.75 4.63 4.21 2k8vA40 HIS 22 HB2 -0.11 0.06 0.13 -0.04 3.26 3.30 2k8vA40 HIS 22 HB3 -0.01 0.13 -0.11 -0.04 3.20 3.17 2k8vA40 HIS 22 HD2 -0.02 0.17 -0.26 -0.04 6.97 6.81 2k8vA40 HIS 22 HE1 0.04 0.08 -0.03 -0.04 7.75 7.79 2k8vA40 ILE 23 H 0.01 0.19 0.28 -0.55 8.25 8.18 2k8vA40 ILE 23 HA -0.35 0.15 0.40 -0.75 4.18 3.63 2k8vA40 ILE 23 HB -1.19 -0.13 -0.12 -0.04 1.89 0.42 2k8vA40 ILE 23 HG12 -0.15 0.03 -0.00 -0.04 1.49 1.33 2k8vA40 ILE 23 HG13 -0.02 0.05 0.20 -0.04 1.21 1.40 2k8vA40 ILE 23 HG23 -1.25 0.05 -0.07 -0.04 0.93 -0.38 2k8vA40 ILE 23 HD13 0.21 -0.10 -0.06 -0.04 0.88 0.88 2k8vA40 HIS 24 H -2.45 0.13 0.07 -0.55 8.41 5.61 2k8vA40 HIS 24 HA -0.45 0.12 0.52 -0.75 4.63 4.06 2k8vA40 HIS 24 HB2 -0.39 -0.00 0.08 -0.04 3.26 2.90 2k8vA40 HIS 24 HB3 -0.40 0.22 0.11 -0.04 3.20 3.09 2k8vA40 HIS 24 HD2 0.18 -0.03 -0.07 -0.04 6.97 7.00 2k8vA40 HIS 24 HE1 0.30 0.10 -0.13 -0.04 7.75 7.98 2k8vA40 TRP 25 H -0.75 0.37 -0.65 -0.55 7.97 6.39 2k8vA40 TRP 25 HA 0.01 -0.19 0.48 -0.75 4.62 4.16 2k8vA40 TRP 25 HB2 -0.06 0.24 -0.33 -0.04 3.23 3.04 2k8vA40 TRP 25 HB3 0.00 0.15 0.13 -0.04 3.23 3.47 2k8vA40 TRP 25 HD1 -0.19 -0.40 -0.36 -0.04 7.22 6.22 2k8vA40 TRP 25 HE1 -0.32 -0.31 -0.66 -0.04 10.20 8.87 2k8vA40 TRP 25 HE3 0.14 0.39 -0.28 -0.04 7.59 7.79 2k8vA40 TRP 25 HZ2 -0.06 -0.05 -0.10 -0.04 7.44 7.19 2k8vA40 TRP 25 HZ3 0.17 0.11 -0.11 -0.04 7.13 7.25 2k8vA40 TRP 25 HH2 -0.79 0.05 -0.09 -0.04 7.19 6.32 2k8vA40 ARG 26 H -0.18 0.16 -0.16 -0.55 8.46 7.73 2k8vA40 ARG 26 HA 0.10 -0.14 0.48 -0.75 4.34 4.03 2k8vA40 ARG 26 HB2 -0.00 0.05 -0.02 -0.04 1.90 1.89 2k8vA40 ARG 26 HB3 0.04 0.21 0.10 -0.04 1.80 2.10 2k8vA40 ARG 26 HG2 -0.02 -0.45 -0.17 -0.04 1.67 0.98 2k8vA40 ARG 26 HG3 -0.12 0.25 -0.01 -0.04 1.67 1.76 2k8vA40 ARG 26 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 2k8vA40 ARG 26 HD3 -0.04 -0.11 -0.05 -0.04 3.22 2.97 2k8vA40 THR 27 H 0.04 0.09 -0.71 -0.55 8.28 7.14 2k8vA40 THR 27 HA 0.06 0.06 0.33 -0.75 4.39 4.08 2k8vA40 THR 27 HB 0.03 -0.36 -0.07 -0.04 4.32 3.89 2k8vA40 THR 27 HG23 0.04 0.02 0.15 -0.04 1.22 1.39 2k8vA40 LEU 28 H 0.06 0.18 0.08 -0.55 8.37 8.14 2k8vA40 LEU 28 HA 0.04 0.25 0.52 -0.75 4.35 4.40 2k8vA40 LEU 28 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 2k8vA40 LEU 28 HB3 0.05 -0.05 0.09 -0.04 1.64 1.69 2k8vA40 LEU 28 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2k8vA40 LEU 28 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2k8vA40 LEU 28 HD23 0.05 -0.00 -0.25 -0.04 0.89 0.64 2k8vA40 GLU 29 H 0.05 0.08 -0.04 -0.55 8.60 8.14 2k8vA40 GLU 29 HA 0.06 0.15 0.45 -0.75 4.29 4.20 2k8vA40 GLU 29 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 2k8vA40 GLU 29 HB3 0.05 -0.06 0.11 -0.04 1.99 2.04 2k8vA40 GLU 29 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.32 2k8vA40 GLU 29 HG3 0.08 0.04 -0.00 -0.04 2.34 2.42 2k8vA40 ASP 30 H 0.04 0.09 -0.11 -0.55 8.40 7.87 2k8vA40 ASP 30 HA 0.02 0.09 0.28 -0.75 4.63 4.27 2k8vA40 ASP 30 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2k8vA40 ASP 30 HB3 0.01 0.04 -0.10 -0.04 2.70 2.61 2k8vA40 GLY 31 H 0.03 0.13 -0.99 -0.55 8.43 7.05 2k8vA40 GLY 31 HA2 0.01 0.00 0.40 -0.51 4.01 3.91 2k8vA40 GLY 31 HA3 0.02 0.25 0.14 -0.51 4.01 3.91 2k8vA40 LYS 32 H 0.04 0.45 -0.14 -0.55 8.42 8.21 2k8vA40 LYS 32 HA 0.04 0.00 0.35 -0.75 4.32 3.96 2k8vA40 LYS 32 HB2 0.05 0.08 0.13 -0.04 1.87 2.08 2k8vA40 LYS 32 HB3 0.07 0.03 0.16 -0.04 1.79 2.01 2k8vA40 LYS 32 HG2 0.06 0.00 -0.22 -0.04 1.46 1.26 2k8vA40 LYS 32 HG3 0.04 -0.11 -0.06 -0.04 1.46 1.29 2k8vA40 LYS 32 HD2 0.02 0.13 0.01 -0.04 1.69 1.80 2k8vA40 LYS 32 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.67 2k8vA40 LYS 32 HE2 0.02 -0.00 -0.11 -0.04 2.99 2.86 2k8vA40 LYS 32 HE3 -0.11 0.00 -0.03 -0.04 2.99 2.82 2k8vA40 LYS 33 H 0.06 0.37 -0.12 -0.55 8.42 8.17 2k8vA40 LYS 33 HA 0.14 0.05 0.36 -0.75 4.32 4.11 2k8vA40 LYS 33 HB2 -0.45 0.05 0.02 -0.04 1.87 1.45 2k8vA40 LYS 33 HB3 0.12 -0.05 0.07 -0.04 1.79 1.89 2k8vA40 LYS 33 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 2k8vA40 LYS 33 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 2k8vA40 LYS 33 HD2 -0.06 0.16 -0.04 -0.04 1.69 1.71 2k8vA40 LYS 33 HD3 -0.18 -0.03 -0.39 -0.04 1.68 1.04 2k8vA40 LYS 33 HE2 -0.11 0.02 -0.09 -0.04 2.99 2.76 2k8vA40 LYS 33 HE3 -0.04 -0.07 0.00 -0.04 2.99 2.84 2k8vA40 GLU 34 H -0.01 0.24 -0.59 -0.55 8.60 7.69 2k8vA40 GLU 34 HA -0.06 0.03 0.51 -0.75 4.29 4.02 2k8vA40 GLU 34 HB2 -0.02 0.05 0.12 -0.04 2.09 2.20 2k8vA40 GLU 34 HB3 -0.00 0.12 0.16 -0.04 1.99 2.23 2k8vA40 GLU 34 HG2 0.01 0.05 -0.13 -0.04 2.34 2.22 2k8vA40 GLU 34 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.29 2k8vA40 ALA 35 H 0.02 0.62 -0.07 -0.55 8.40 8.42 2k8vA40 ALA 35 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2k8vA40 ALA 35 HB3 0.04 0.08 0.06 -0.04 1.41 1.54 2k8vA40 ALA 36 H 0.03 0.25 -0.71 -0.55 8.40 7.41 2k8vA40 ALA 36 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2k8vA40 ALA 36 HB3 0.09 0.06 0.05 -0.04 1.41 1.57 2k8vA40 ALA 37 H -0.00 0.31 -0.18 -0.55 8.40 7.97 2k8vA40 ALA 37 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2k8vA40 ALA 37 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.52 2k8vA40 SER 38 H 0.01 0.20 0.03 -0.55 8.46 8.15 2k8vA40 SER 38 HA 0.01 0.04 0.45 -0.75 4.49 4.23 2k8vA40 SER 38 HB2 0.01 0.05 -0.01 -0.04 3.95 3.97 2k8vA40 SER 38 HB3 0.00 -0.06 0.09 -0.04 3.93 3.93 2k8vA40 GLY 39 H 0.03 0.18 -0.38 -0.55 8.43 7.72 2k8vA40 GLY 39 HA2 0.05 0.10 0.35 -0.51 4.01 4.00 2k8vA40 GLY 39 HA3 0.05 0.04 0.59 -0.51 4.01 4.17 2k8vA40 LEU 40 H 0.05 0.07 0.10 -0.55 8.37 8.04 2k8vA40 LEU 40 HA 0.08 0.13 0.87 -0.75 4.35 4.67 2k8vA40 LEU 40 HB2 0.06 0.39 0.12 -0.04 1.64 2.17 2k8vA40 LEU 40 HB3 0.04 -0.01 0.01 -0.04 1.64 1.63 2k8vA40 LEU 40 HG 0.04 -0.17 -0.02 -0.04 1.64 1.45 2k8vA40 LEU 40 HD13 0.06 0.01 -0.22 -0.04 0.93 0.74 2k8vA40 LEU 40 HD23 0.04 0.01 -0.34 -0.04 0.89 0.56 2k8vA40 PRO 41 HA 0.08 -0.04 0.46 -0.51 4.44 4.42 2k8vA40 PRO 41 HB2 0.30 0.10 0.07 -0.04 2.28 2.71 2k8vA40 PRO 41 HB3 0.20 -0.05 0.14 -0.04 2.02 2.26 2k8vA40 PRO 41 HG2 0.37 0.02 0.01 -0.04 2.03 2.39 2k8vA40 PRO 41 HG3 0.38 -0.06 0.01 -0.04 2.03 2.32 2k8vA40 PRO 41 HD2 0.12 0.43 0.35 -0.04 3.68 4.54 2k8vA40 PRO 41 HD3 0.14 0.08 0.06 -0.04 3.65 3.88 2k8vA40 LEU 42 H 0.00 0.20 -0.01 -0.55 8.37 8.01 2k8vA40 LEU 42 HA -0.01 0.06 0.84 -0.75 4.35 4.48 2k8vA40 LEU 42 HB2 -0.04 -0.08 -0.02 -0.04 1.64 1.46 2k8vA40 LEU 42 HB3 -0.03 0.10 -0.05 -0.04 1.64 1.62 2k8vA40 LEU 42 HG 0.01 -0.09 -0.05 -0.04 1.64 1.47 2k8vA40 LEU 42 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 2k8vA40 LEU 42 HD23 0.03 0.06 -0.27 -0.04 0.89 0.67 2k8vA40 MET 43 H -0.15 0.46 0.22 -0.55 8.47 8.45 2k8vA40 MET 43 HA -0.76 0.17 0.81 -0.75 4.52 3.99 2k8vA40 MET 43 HB2 -1.04 0.00 -0.04 -0.04 2.15 1.03 2k8vA40 MET 43 HB3 -0.41 -0.11 0.04 -0.04 2.03 1.52 2k8vA40 MET 43 HG2 -2.17 -0.07 -0.07 -0.04 2.63 0.27 2k8vA40 MET 43 HG3 -0.80 0.00 -0.13 -0.04 2.56 1.60 2k8vA40 MET 43 HE3 -0.45 0.00 -0.10 -0.04 2.10 1.52 2k8vA40 VAL 44 H -0.26 0.31 0.16 -0.55 8.24 7.89 2k8vA40 VAL 44 HA -0.03 0.42 0.77 -0.75 4.13 4.53 2k8vA40 VAL 44 HB -0.04 0.18 0.09 -0.04 2.12 2.31 2k8vA40 VAL 44 HG13 0.00 -0.03 -0.09 -0.04 0.97 0.81 2k8vA40 VAL 44 HG23 -0.02 -0.06 -0.09 -0.04 0.95 0.74 2k8vA40 ILE 45 H 0.04 0.43 0.34 -0.55 8.25 8.50 2k8vA40 ILE 45 HA -0.09 0.01 0.58 -0.75 4.18 3.93 2k8vA40 ILE 45 HB -0.14 0.07 0.09 -0.04 1.89 1.86 2k8vA40 ILE 45 HG12 -0.23 -0.00 -0.49 -0.04 1.49 0.73 2k8vA40 ILE 45 HG13 -0.41 0.01 -0.20 -0.04 1.21 0.57 2k8vA40 ILE 45 HG23 0.31 -0.00 -0.16 -0.04 0.93 1.05 2k8vA40 ILE 45 HD13 -0.23 -0.03 -0.13 -0.04 0.88 0.45 2k8vA40 ILE 46 H -0.13 0.56 -0.02 -0.55 8.25 8.11 2k8vA40 ILE 46 HA 0.10 0.46 1.08 -0.75 4.18 5.07 2k8vA40 ILE 46 HB -0.08 -0.06 -0.02 -0.04 1.89 1.69 2k8vA40 ILE 46 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 2k8vA40 ILE 46 HG13 0.01 -0.16 -0.42 -0.04 1.21 0.59 2k8vA40 ILE 46 HG23 -0.03 0.02 -0.18 -0.04 0.93 0.69 2k8vA40 ILE 46 HD13 0.05 0.03 -0.05 -0.04 0.88 0.87 2k8vA40 HIS 47 H 0.15 0.37 0.17 -0.55 8.41 8.56 2k8vA40 HIS 47 HA -0.19 0.27 0.97 -0.75 4.63 4.93 2k8vA40 HIS 47 HB2 -0.20 -0.03 0.18 -0.04 3.26 3.17 2k8vA40 HIS 47 HB3 -0.27 -0.03 0.02 -0.04 3.20 2.88 2k8vA40 HIS 47 HD2 -0.80 -0.05 -0.11 -0.04 6.97 5.97 2k8vA40 HIS 47 HE1 -0.23 0.04 -0.22 -0.04 7.75 7.30 2k8vA40 LYS 48 H -0.13 0.44 0.10 -0.55 8.42 8.27 2k8vA40 LYS 48 HA -0.07 0.06 1.09 -0.75 4.32 4.65 2k8vA40 LYS 48 HB2 -0.18 -0.03 0.39 -0.04 1.87 2.01 2k8vA40 LYS 48 HB3 -0.16 0.23 0.20 -0.04 1.79 2.01 2k8vA40 LYS 48 HG2 -0.19 0.03 -0.02 -0.04 1.46 1.23 2k8vA40 LYS 48 HG3 -0.10 -0.08 0.15 -0.04 1.46 1.38 2k8vA40 LYS 48 HD2 -0.07 -0.21 -0.05 -0.04 1.69 1.31 2k8vA40 LYS 48 HD3 -0.10 -0.05 -0.34 -0.04 1.68 1.16 2k8vA40 LYS 48 HE2 -0.07 0.04 -0.44 -0.04 2.99 2.48 2k8vA40 LYS 48 HE3 -0.18 0.01 -0.13 -0.04 2.99 2.64 2k8vA40 SER 49 H -0.06 0.03 0.20 -0.55 8.46 8.09 2k8vA40 SER 49 HA 0.03 0.01 0.37 -0.75 4.49 4.14 2k8vA40 SER 49 HB2 -0.09 -0.14 0.17 -0.04 3.95 3.85 2k8vA40 SER 49 HB3 -0.10 0.04 -0.01 -0.04 3.93 3.82 2k8vA40 TRP 50 H 0.19 0.13 0.11 -0.55 7.97 7.86 2k8vA40 TRP 50 HA -0.01 0.09 0.39 -0.75 4.62 4.34 2k8vA40 TRP 50 HB2 -0.00 -0.01 0.14 -0.04 3.23 3.32 2k8vA40 TRP 50 HB3 -0.01 0.02 0.12 -0.04 3.23 3.33 2k8vA40 TRP 50 HD1 -0.01 -0.01 0.11 -0.04 7.22 7.27 2k8vA40 TRP 50 HE1 -0.00 0.04 0.03 -0.04 10.20 10.23 2k8vA40 TRP 50 HE3 0.00 -0.04 0.13 -0.04 7.59 7.64 2k8vA40 TRP 50 HZ2 0.00 0.03 0.02 -0.04 7.44 7.45 2k8vA40 TRP 50 HZ3 -0.01 -0.02 0.06 -0.04 7.13 7.12 2k8vA40 TRP 50 HH2 -0.01 0.02 0.03 -0.04 7.19 7.19 2k8vA40 CYS 51 H -0.04 0.85 0.16 -0.55 8.50 8.92 2k8vA40 CYS 51 HA -0.22 0.05 0.58 -0.75 4.58 4.24 2k8vA40 CYS 51 HB2 -0.07 -0.17 0.05 -0.04 2.97 2.74 2k8vA40 CYS 51 HB3 -0.15 0.34 0.06 -0.04 2.97 3.17 2k8vA40 GLY 52 H 0.03 0.34 0.26 -0.55 8.43 8.51 2k8vA40 GLY 52 HA2 0.12 0.06 0.42 -0.51 4.01 4.09 2k8vA40 GLY 52 HA3 0.17 0.14 0.37 -0.51 4.01 4.18 2k8vA40 ALA 53 H 0.24 0.13 -0.27 -0.55 8.40 7.95 2k8vA40 ALA 53 HA -0.16 0.07 0.36 -0.75 4.34 3.85 2k8vA40 ALA 53 HB3 -0.35 0.08 0.10 -0.04 1.41 1.19 2k8vA40 CYS 54 H -0.05 0.46 -0.68 -0.55 8.50 7.68 2k8vA40 CYS 54 HA -0.24 0.13 0.77 -0.75 4.58 4.48 2k8vA40 CYS 54 HB2 -0.07 0.11 -0.02 -0.04 2.97 2.95 2k8vA40 CYS 54 HB3 -0.13 -0.04 -0.02 -0.04 2.97 2.75 2k8vA40 LYS 55 H 0.00 0.23 0.03 -0.55 8.42 8.12 2k8vA40 LYS 55 HA 0.02 0.12 0.45 -0.75 4.32 4.15 2k8vA40 LYS 55 HB2 0.07 -0.02 0.24 -0.04 1.87 2.12 2k8vA40 LYS 55 HB3 0.05 0.02 0.03 -0.04 1.79 1.86 2k8vA40 LYS 55 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2k8vA40 LYS 55 HG3 0.06 0.02 -0.05 -0.04 1.46 1.45 2k8vA40 LYS 55 HD2 0.12 -0.01 -0.07 -0.04 1.69 1.70 2k8vA40 LYS 55 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.70 2k8vA40 LYS 55 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2k8vA40 LYS 55 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 2k8vA40 ALA 56 H 0.03 0.50 0.09 -0.55 8.40 8.47 2k8vA40 ALA 56 HA 0.05 0.12 0.44 -0.75 4.34 4.19 2k8vA40 ALA 56 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 2k8vA40 LEU 57 H 0.00 0.13 -1.02 -0.55 8.37 6.93 2k8vA40 LEU 57 HA 0.14 -0.11 0.49 -0.75 4.35 4.12 2k8vA40 LEU 57 HB2 -0.04 0.20 0.08 -0.04 1.64 1.83 2k8vA40 LEU 57 HB3 -0.13 0.14 0.06 -0.04 1.64 1.66 2k8vA40 LEU 57 HG 0.17 -0.09 -0.07 -0.04 1.64 1.61 2k8vA40 LEU 57 HD13 0.12 -0.02 -0.02 -0.04 0.93 0.96 2k8vA40 LEU 57 HD23 -0.71 0.02 -0.09 -0.04 0.89 0.07 2k8vA40 LYS 58 H 0.06 0.44 -0.27 -0.55 8.42 8.09 2k8vA40 LYS 58 HA 0.21 -0.08 0.49 -0.75 4.32 4.19 2k8vA40 LYS 58 HB2 0.06 0.21 0.29 -0.04 1.87 2.38 2k8vA40 LYS 58 HB3 0.07 -0.00 0.11 -0.04 1.79 1.93 2k8vA40 LYS 58 HG2 0.13 0.09 0.25 -0.04 1.46 1.88 2k8vA40 LYS 58 HG3 0.04 0.09 0.09 -0.04 1.46 1.64 2k8vA40 LYS 58 HD2 0.03 0.00 0.09 -0.04 1.69 1.78 2k8vA40 LYS 58 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2k8vA40 LYS 58 HE2 0.02 -0.08 0.02 -0.04 2.99 2.90 2k8vA40 LYS 58 HE3 0.02 0.13 0.21 -0.04 2.99 3.31 2k8vA40 PRO 59 HA 0.06 0.13 0.44 -0.51 4.44 4.57 2k8vA40 PRO 59 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2k8vA40 PRO 59 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 2k8vA40 PRO 59 HG2 0.06 0.04 0.01 -0.04 2.03 2.09 2k8vA40 PRO 59 HG3 0.04 0.04 0.06 -0.04 2.03 2.14 2k8vA40 PRO 59 HD2 0.07 0.06 -0.04 -0.04 3.68 3.73 2k8vA40 PRO 59 HD3 0.06 0.17 0.20 -0.04 3.65 4.03 2k8vA40 LYS 60 H 0.11 0.17 -0.59 -0.55 8.42 7.56 2k8vA40 LYS 60 HA 0.07 0.16 0.68 -0.75 4.32 4.48 2k8vA40 LYS 60 HB2 0.07 0.02 0.13 -0.04 1.87 2.05 2k8vA40 LYS 60 HB3 0.12 0.37 0.37 -0.04 1.79 2.61 2k8vA40 LYS 60 HG2 0.11 -0.19 0.09 -0.04 1.46 1.42 2k8vA40 LYS 60 HG3 0.15 0.09 -0.29 -0.04 1.46 1.37 2k8vA40 LYS 60 HD2 0.06 -0.19 0.01 -0.04 1.69 1.53 2k8vA40 LYS 60 HD3 0.05 0.11 0.02 -0.04 1.68 1.83 2k8vA40 LYS 60 HE2 0.05 0.09 0.05 -0.04 2.99 3.15 2k8vA40 LYS 60 HE3 0.05 -0.07 0.04 -0.04 2.99 2.96 2k8vA40 PHE 61 H 0.29 0.39 0.08 -0.55 8.34 8.55 2k8vA40 PHE 61 HA 0.14 -0.08 0.37 -0.75 4.62 4.30 2k8vA40 PHE 61 HB2 0.19 -0.10 0.20 -0.04 3.15 3.40 2k8vA40 PHE 61 HB3 0.26 0.20 -0.02 -0.04 3.06 3.46 2k8vA40 PHE 61 HD2 0.25 -0.01 -0.09 -0.04 7.28 7.39 2k8vA40 PHE 61 HE2 0.43 -0.00 -0.06 -0.04 7.38 7.70 2k8vA40 PHE 61 HZ 0.38 0.05 -0.06 -0.04 7.32 7.65 2k8vA40 ALA 62 H 0.18 0.19 -0.98 -0.55 8.40 7.24 2k8vA40 ALA 62 HA 0.13 0.04 0.35 -0.75 4.34 4.10 2k8vA40 ALA 62 HB3 0.07 0.04 0.04 -0.04 1.41 1.51 2k8vA40 GLU 63 H 0.02 0.75 -0.53 -0.55 8.60 8.29 2k8vA40 GLU 63 HA -0.01 0.08 0.52 -0.75 4.29 4.13 2k8vA40 GLU 63 HB2 0.01 0.19 0.17 -0.04 2.09 2.42 2k8vA40 GLU 63 HB3 -0.04 -0.10 -0.02 -0.04 1.99 1.80 2k8vA40 GLU 63 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 2k8vA40 GLU 63 HG3 -0.01 -0.08 0.14 -0.04 2.34 2.35 2k8vA40 SER 64 H -0.21 0.98 -0.26 -0.55 8.46 8.43 2k8vA40 SER 64 HA -0.27 -0.04 0.36 -0.75 4.49 3.79 2k8vA40 SER 64 HB2 -0.40 0.21 0.08 -0.04 3.95 3.80 2k8vA40 SER 64 HB3 -0.44 -0.11 0.09 -0.04 3.93 3.42 2k8vA40 THR 65 H -0.04 0.23 -1.28 -0.55 8.28 6.64 2k8vA40 THR 65 HA 0.01 0.04 0.32 -0.75 4.39 4.00 2k8vA40 THR 65 HB -0.00 0.01 0.03 -0.04 4.32 4.31 2k8vA40 THR 65 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 2k8vA40 GLU 66 H -0.03 0.35 -0.21 -0.55 8.60 8.16 2k8vA40 GLU 66 HA -0.01 0.14 0.62 -0.75 4.29 4.29 2k8vA40 GLU 66 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 2k8vA40 GLU 66 HB3 -0.01 0.04 0.09 -0.04 1.99 2.06 2k8vA40 GLU 66 HG2 -0.03 -0.12 -0.01 -0.04 2.34 2.14 2k8vA40 GLU 66 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.25 2k8vA40 ILE 67 H -0.06 0.02 -0.26 -0.55 8.25 7.40 2k8vA40 ILE 67 HA 0.04 0.06 0.42 -0.75 4.18 3.95 2k8vA40 ILE 67 HB -0.16 0.08 0.15 -0.04 1.89 1.92 2k8vA40 ILE 67 HG12 0.03 0.06 -0.01 -0.04 1.49 1.52 2k8vA40 ILE 67 HG13 -0.09 -0.06 0.04 -0.04 1.21 1.06 2k8vA40 ILE 67 HG23 0.26 -0.01 -0.03 -0.04 0.93 1.11 2k8vA40 ILE 67 HD13 -0.27 -0.00 -0.04 -0.04 0.88 0.54 2k8vA40 SER 68 H -0.03 0.40 -0.65 -0.55 8.46 7.64 2k8vA40 SER 68 HA -0.08 -0.04 0.40 -0.75 4.49 4.02 2k8vA40 SER 68 HB2 -0.01 0.09 0.14 -0.04 3.95 4.13 2k8vA40 SER 68 HB3 -0.04 0.06 0.03 -0.04 3.93 3.93 2k8vA40 GLU 69 H -0.03 0.32 -0.30 -0.55 8.60 8.04 2k8vA40 GLU 69 HA -0.11 0.10 0.55 -0.75 4.29 4.08 2k8vA40 GLU 69 HB2 0.01 0.10 0.13 -0.04 2.09 2.30 2k8vA40 GLU 69 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 2k8vA40 GLU 69 HG2 -0.01 0.06 0.19 -0.04 2.34 2.54 2k8vA40 GLU 69 HG3 0.01 -0.02 0.08 -0.04 2.34 2.36 2k8vA40 LEU 70 H 0.00 0.29 -0.13 -0.55 8.37 7.98 2k8vA40 LEU 70 HA -0.01 0.09 0.40 -0.75 4.35 4.08 2k8vA40 LEU 70 HB2 0.08 -0.04 0.15 -0.04 1.64 1.79 2k8vA40 LEU 70 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 2k8vA40 LEU 70 HG 0.01 0.04 0.02 -0.04 1.64 1.68 2k8vA40 LEU 70 HD13 0.02 -0.04 -0.10 -0.04 0.93 0.77 2k8vA40 LEU 70 HD23 0.06 -0.02 -0.03 -0.04 0.89 0.86 2k8vA40 SER 71 H -0.04 0.21 -0.87 -0.55 8.46 7.22 2k8vA40 SER 71 HA 0.41 -0.04 0.32 -0.75 4.49 4.43 2k8vA40 SER 71 HB2 -0.09 0.14 0.17 -0.04 3.95 4.13 2k8vA40 SER 71 HB3 -0.15 0.06 -0.05 -0.04 3.93 3.75 2k8vA40 HIS 72 H -0.15 0.38 -0.47 -0.55 8.41 7.64 2k8vA40 HIS 72 HA -0.03 0.03 0.36 -0.75 4.63 4.24 2k8vA40 HIS 72 HB2 -0.06 0.09 0.08 -0.04 3.26 3.34 2k8vA40 HIS 72 HB3 -0.05 -0.02 0.06 -0.04 3.20 3.15 2k8vA40 HIS 72 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 2k8vA40 HIS 72 HE1 -0.04 -0.07 0.05 -0.04 7.75 7.64 2k8vA40 ASN 73 H -0.24 0.30 -0.75 -0.55 8.53 7.29 2k8vA40 ASN 73 HA -0.15 0.07 0.51 -0.75 4.76 4.44 2k8vA40 ASN 73 HB2 -1.07 0.12 0.13 -0.04 2.88 2.02 2k8vA40 ASN 73 HB3 -0.50 -0.07 0.07 -0.04 2.79 2.24 2k8vA40 ASN 73 HD21 -0.19 0.67 0.22 -0.04 7.03 7.69 2k8vA40 ASN 73 HD22 -0.07 -0.12 0.03 -0.04 7.74 7.54 2k8vA40 PHE 74 H -0.29 0.33 -0.10 -0.55 8.34 7.73 2k8vA40 PHE 74 HA -0.00 0.33 0.65 -0.75 4.62 4.85 2k8vA40 PHE 74 HB2 -0.18 -0.32 0.00 -0.04 3.15 2.61 2k8vA40 PHE 74 HB3 -0.13 0.07 -0.21 -0.04 3.06 2.74 2k8vA40 PHE 74 HD2 -0.04 0.07 -0.17 -0.04 7.28 7.09 2k8vA40 PHE 74 HE2 0.22 -0.06 -0.09 -0.04 7.38 7.41 2k8vA40 PHE 74 HZ 0.06 -0.08 -0.11 -0.04 7.32 7.15 2k8vA40 VAL 75 H 0.10 0.05 0.28 -0.55 8.24 8.12 2k8vA40 VAL 75 HA 0.06 0.22 0.92 -0.75 4.13 4.57 2k8vA40 VAL 75 HB 0.05 0.12 -0.24 -0.04 2.12 2.01 2k8vA40 VAL 75 HG13 0.02 0.04 -0.21 -0.04 0.97 0.77 2k8vA40 VAL 75 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 2k8vA40 MET 76 H -0.05 0.23 0.14 -0.55 8.47 8.25 2k8vA40 MET 76 HA -0.17 -0.29 0.39 -0.75 4.52 3.70 2k8vA40 MET 76 HB2 -0.03 -0.37 -0.23 -0.04 2.15 1.47 2k8vA40 MET 76 HB3 -0.16 0.43 0.22 -0.04 2.03 2.48 2k8vA40 MET 76 HG2 -0.01 0.10 0.01 -0.04 2.63 2.69 2k8vA40 MET 76 HG3 -0.00 -0.08 -0.04 -0.04 2.56 2.40 2k8vA40 MET 76 HE3 -0.00 0.01 -0.15 -0.04 2.10 1.91 2k8vA40 VAL 77 H 0.00 0.43 -0.01 -0.55 8.24 8.11 2k8vA40 VAL 77 HA 0.06 0.00 0.58 -0.75 4.13 4.02 2k8vA40 VAL 77 HB -0.03 0.02 -0.26 -0.04 2.12 1.80 2k8vA40 VAL 77 HG13 0.03 -0.05 0.02 -0.04 0.97 0.93 2k8vA40 VAL 77 HG23 0.00 0.11 -0.27 -0.04 0.95 0.75 2k8vA40 ASN 78 H 0.24 0.02 0.10 -0.55 8.53 8.34 2k8vA40 ASN 78 HA 0.20 0.25 1.26 -0.75 4.76 5.71 2k8vA40 ASN 78 HB2 0.64 -0.05 0.12 -0.04 2.88 3.54 2k8vA40 ASN 78 HB3 0.84 -0.04 0.26 -0.04 2.79 3.82 2k8vA40 ASN 78 HD21 0.26 0.49 0.03 -0.04 7.03 7.77 2k8vA40 ASN 78 HD22 -0.16 -0.11 -0.18 -0.04 7.74 7.25 2k8vA40 LEU 79 H 0.09 0.22 0.21 -0.55 8.37 8.35 2k8vA40 LEU 79 HA 0.05 0.17 0.91 -0.75 4.35 4.73 2k8vA40 LEU 79 HB2 0.03 0.03 0.19 -0.04 1.64 1.85 2k8vA40 LEU 79 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 2k8vA40 LEU 79 HG 0.05 -0.02 0.04 -0.04 1.64 1.67 2k8vA40 LEU 79 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 2k8vA40 LEU 79 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 2k8vA40 GLU 80 H 0.01 0.13 0.24 -0.55 8.60 8.43 2k8vA40 GLU 80 HA -0.01 0.16 0.72 -0.75 4.29 4.40 2k8vA40 GLU 80 HB2 -0.05 0.14 -0.12 -0.04 2.09 2.02 2k8vA40 GLU 80 HB3 -0.04 -0.15 0.11 -0.04 1.99 1.88 2k8vA40 GLU 80 HG2 -0.05 -0.11 0.20 -0.04 2.34 2.35 2k8vA40 GLU 80 HG3 -0.03 0.20 0.27 -0.04 2.34 2.74 2k8vA40 ASP 81 H -0.04 0.24 0.18 -0.55 8.40 8.23 2k8vA40 ASP 81 HA -0.06 0.10 0.29 -0.75 4.63 4.21 2k8vA40 ASP 81 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 2k8vA40 ASP 81 HB3 -0.04 0.05 0.06 -0.04 2.70 2.72 2k8vA40 GLU 82 H -0.02 -0.01 -0.45 -0.55 8.60 7.57 2k8vA40 GLU 82 HA -0.01 0.06 0.35 -0.75 4.29 3.93 2k8vA40 GLU 82 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 2k8vA40 GLU 82 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 2k8vA40 GLU 82 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 2k8vA40 GLU 82 HG3 -0.01 0.03 0.05 -0.04 2.34 2.36 2k8vA40 GLU 83 H -0.01 0.53 -0.31 -0.55 8.60 8.27 2k8vA40 GLU 83 HA 0.01 0.15 0.93 -0.75 4.29 4.63 2k8vA40 GLU 83 HB2 0.02 -0.16 0.18 -0.04 2.09 2.09 2k8vA40 GLU 83 HB3 0.02 -0.00 0.02 -0.04 1.99 1.99 2k8vA40 GLU 83 HG2 0.02 0.12 -0.02 -0.04 2.34 2.41 2k8vA40 GLU 83 HG3 0.02 -0.05 -0.08 -0.04 2.34 2.19 2k8vA40 GLU 84 H 0.00 0.22 0.00 -0.55 8.60 8.28 2k8vA40 GLU 84 HA -0.00 0.16 0.86 -0.75 4.29 4.55 2k8vA40 GLU 84 HB2 -0.01 0.10 0.05 -0.04 2.09 2.19 2k8vA40 GLU 84 HB3 0.00 0.00 0.18 -0.04 1.99 2.13 2k8vA40 GLU 84 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.23 2k8vA40 GLU 84 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2k8vA40 PRO 85 HA 0.04 0.11 0.37 -0.51 4.44 4.45 2k8vA40 PRO 85 HB2 0.06 0.02 -0.13 -0.04 2.28 2.19 2k8vA40 PRO 85 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 2k8vA40 PRO 85 HG2 0.18 -0.09 0.03 -0.04 2.03 2.12 2k8vA40 PRO 85 HG3 0.09 0.05 0.00 -0.04 2.03 2.12 2k8vA40 PRO 85 HD2 0.06 0.08 0.26 -0.04 3.68 4.04 2k8vA40 PRO 85 HD3 0.04 0.28 -0.13 -0.04 3.65 3.81 2k8vA40 LYS 86 H 0.14 0.05 -0.21 -0.55 8.42 7.85 2k8vA40 LYS 86 HA 0.22 -0.02 0.27 -0.75 4.32 4.04 2k8vA40 LYS 86 HB2 0.05 0.07 -0.43 -0.04 1.87 1.52 2k8vA40 LYS 86 HB3 0.05 0.07 0.31 -0.04 1.79 2.18 2k8vA40 LYS 86 HG2 0.04 -0.00 0.00 -0.04 1.46 1.46 2k8vA40 LYS 86 HG3 0.09 -0.03 -0.02 -0.04 1.46 1.46 2k8vA40 LYS 86 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.59 2k8vA40 LYS 86 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 2k8vA40 LYS 86 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2k8vA40 LYS 86 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 2k8vA40 ASP 87 H 0.24 0.16 0.06 -0.55 8.40 8.32 2k8vA40 ASP 87 HA -0.09 0.18 0.52 -0.75 4.63 4.49 2k8vA40 ASP 87 HB2 -0.02 0.17 -0.50 -0.04 2.71 2.32 2k8vA40 ASP 87 HB3 -0.12 -0.18 -0.10 -0.04 2.70 2.26 2k8vA40 GLU 88 H -0.22 0.24 0.09 -0.55 8.60 8.16 2k8vA40 GLU 88 HA -0.61 0.18 0.22 -0.75 4.29 3.32 2k8vA40 GLU 88 HB2 -0.17 -0.01 0.05 -0.04 2.09 1.91 2k8vA40 GLU 88 HB3 -0.19 0.03 0.00 -0.04 1.99 1.79 2k8vA40 GLU 88 HG2 -0.14 -0.06 0.04 -0.04 2.34 2.14 2k8vA40 GLU 88 HG3 -0.10 0.04 0.03 -0.04 2.34 2.27 2k8vA40 ASP 89 H -0.29 -0.01 -0.69 -0.55 8.40 6.86 2k8vA40 ASP 89 HA -0.16 0.06 0.23 -0.75 4.63 4.01 2k8vA40 ASP 89 HB2 -0.11 -0.00 -0.01 -0.04 2.71 2.55 2k8vA40 ASP 89 HB3 -0.08 -0.01 -0.05 -0.04 2.70 2.51 2k8vA40 PHE 90 H -0.37 0.19 -0.21 -0.55 8.34 7.40 2k8vA40 PHE 90 HA -0.14 0.04 0.31 -0.75 4.62 4.07 2k8vA40 PHE 90 HB2 -0.15 -0.08 0.03 -0.04 3.15 2.91 2k8vA40 PHE 90 HB3 -0.09 -0.04 0.06 -0.04 3.06 2.95 2k8vA40 PHE 90 HD2 -0.10 -0.04 -0.24 -0.04 7.28 6.87 2k8vA40 PHE 90 HE2 -0.04 -0.08 -0.03 -0.04 7.38 7.19 2k8vA40 PHE 90 HZ -0.03 -0.02 -0.12 -0.04 7.32 7.10 2k8vA40 SER 91 H -0.60 0.22 -0.70 -0.55 8.46 6.83 2k8vA40 SER 91 HA 0.01 -0.05 0.50 -0.75 4.49 4.19 2k8vA40 SER 91 HB2 0.37 -0.05 0.02 -0.04 3.95 4.25 2k8vA40 SER 91 HB3 0.43 0.12 0.01 -0.04 3.93 4.44 2k8vA40 PRO 92 HA -0.13 0.06 0.60 -0.51 4.44 4.47 2k8vA40 PRO 92 HB2 -0.06 -0.01 -0.06 -0.04 2.28 2.10 2k8vA40 PRO 92 HB3 -0.15 -0.06 -0.17 -0.04 2.02 1.59 2k8vA40 PRO 92 HG2 -0.15 -0.06 -0.02 -0.04 2.03 1.76 2k8vA40 PRO 92 HG3 -0.18 0.03 -0.04 -0.04 2.03 1.80 2k8vA40 PRO 92 HD2 -0.55 -0.11 0.15 -0.04 3.68 3.13 2k8vA40 PRO 92 HD3 -0.35 0.47 0.01 -0.04 3.65 3.74 2k8vA40 ASP 93 H -0.09 0.06 -0.01 -0.55 8.40 7.82 2k8vA40 ASP 93 HA 0.00 0.20 0.78 -0.75 4.63 4.87 2k8vA40 ASP 93 HB2 0.08 -0.00 -0.02 -0.04 2.71 2.72 2k8vA40 ASP 93 HB3 0.30 0.01 0.02 -0.04 2.70 2.99 2k8vA40 GLY 94 H -0.17 0.00 0.01 -0.55 8.43 7.74 2k8vA40 GLY 94 HA2 -0.21 0.27 0.87 -0.51 4.01 4.44 2k8vA40 GLY 94 HA3 -0.59 -0.06 0.29 -0.51 4.01 3.15 2k8vA40 GLY 95 H -0.18 0.11 0.13 -0.55 8.43 7.95 2k8vA40 GLY 95 HA2 0.07 0.24 0.60 -0.51 4.01 4.41 2k8vA40 GLY 95 HA3 -0.00 -0.02 0.31 -0.51 4.01 3.79 2k8vA40 TYR 96 H 0.01 -0.10 -0.22 -0.55 8.29 7.42 2k8vA40 TYR 96 HA -0.07 0.03 0.27 -0.75 4.56 4.04 2k8vA40 TYR 96 HB2 0.08 -0.06 0.07 -0.04 3.06 3.11 2k8vA40 TYR 96 HB3 0.05 -0.01 0.09 -0.04 2.98 3.07 2k8vA40 TYR 96 HD2 0.22 -0.01 -0.23 -0.04 7.15 7.09 2k8vA40 TYR 96 HE2 0.13 -0.06 -0.03 -0.04 6.85 6.86 2k8vA40 ILE 97 H -0.07 0.05 0.09 -0.55 8.25 7.77 2k8vA40 ILE 97 HA -0.21 0.18 0.42 -0.75 4.18 3.81 2k8vA40 ILE 97 HB -0.20 -0.07 -0.32 -0.04 1.89 1.26 2k8vA40 ILE 97 HG12 -0.08 0.10 -0.16 -0.04 1.49 1.31 2k8vA40 ILE 97 HG13 -0.17 -0.06 0.07 -0.04 1.21 1.01 2k8vA40 ILE 97 HG23 -0.13 0.10 -0.21 -0.04 0.93 0.65 2k8vA40 ILE 97 HD13 -0.11 -0.03 -0.05 -0.04 0.88 0.66 2k8vA40 PRO 98 HA -0.32 0.19 0.21 -0.51 4.44 4.01 2k8vA40 PRO 98 HB2 -0.14 -0.11 -0.15 -0.04 2.28 1.84 2k8vA40 PRO 98 HB3 -0.08 0.09 0.06 -0.04 2.02 2.05 2k8vA40 PRO 98 HG2 -0.25 -0.03 -0.05 -0.04 2.03 1.65 2k8vA40 PRO 98 HG3 -0.43 0.03 -0.06 -0.04 2.03 1.54 2k8vA40 PRO 98 HD2 -0.32 0.19 -0.74 -0.04 3.68 2.77 2k8vA40 PRO 98 HD3 -0.26 0.30 -0.04 -0.04 3.65 3.61 2k8vA40 ARG 99 H -0.42 0.42 0.17 -0.55 8.46 8.08 2k8vA40 ARG 99 HA -0.18 0.22 0.98 -0.75 4.34 4.60 2k8vA40 ARG 99 HB2 -0.35 0.04 -0.01 -0.04 1.90 1.54 2k8vA40 ARG 99 HB3 0.23 0.11 -0.09 -0.04 1.80 2.00 2k8vA40 ARG 99 HG2 0.71 -0.06 -0.09 -0.04 1.67 2.19 2k8vA40 ARG 99 HG3 0.22 -0.05 0.05 -0.04 1.67 1.86 2k8vA40 ARG 99 HD2 -0.14 0.33 -0.66 -0.04 3.22 2.70 2k8vA40 ARG 99 HD3 -0.65 -0.00 -0.31 -0.04 3.22 2.21 2k8vA40 ILE 100 H -0.04 0.14 0.21 -0.55 8.25 8.02 2k8vA40 ILE 100 HA -0.19 -0.05 0.62 -0.75 4.18 3.81 2k8vA40 ILE 100 HB -0.49 0.23 0.19 -0.04 1.89 1.78 2k8vA40 ILE 100 HG12 -0.97 -0.04 0.02 -0.04 1.49 0.46 2k8vA40 ILE 100 HG13 -0.45 -0.01 0.03 -0.04 1.21 0.74 2k8vA40 ILE 100 HG23 -0.47 0.02 -0.02 -0.04 0.93 0.42 2k8vA40 ILE 100 HD13 -0.28 0.01 0.14 -0.04 0.88 0.71 2k8vA40 LEU 101 H -0.06 0.67 0.24 -0.55 8.37 8.68 2k8vA40 LEU 101 HA 0.36 0.09 0.82 -0.75 4.35 4.86 2k8vA40 LEU 101 HB2 0.03 -0.06 -0.23 -0.04 1.64 1.34 2k8vA40 LEU 101 HB3 0.06 -0.09 -0.14 -0.04 1.64 1.43 2k8vA40 LEU 101 HG 0.24 -0.04 0.02 -0.04 1.64 1.82 2k8vA40 LEU 101 HD13 -0.05 0.12 -0.14 -0.04 0.93 0.82 2k8vA40 LEU 101 HD23 -0.02 -0.06 -0.19 -0.04 0.89 0.59 2k8vA40 PHE 102 H 0.29 0.30 0.27 -0.55 8.34 8.65 2k8vA40 PHE 102 HA -0.01 0.16 1.05 -0.75 4.62 5.07 2k8vA40 PHE 102 HB2 0.05 -0.00 0.09 -0.04 3.15 3.25 2k8vA40 PHE 102 HB3 0.03 -0.01 0.25 -0.04 3.06 3.29 2k8vA40 PHE 102 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 2k8vA40 PHE 102 HE2 0.20 0.01 -0.04 -0.04 7.38 7.50 2k8vA40 PHE 102 HZ 0.32 0.07 -0.25 -0.04 7.32 7.42 2k8vA40 LEU 103 H 0.01 0.45 0.32 -0.55 8.37 8.61 2k8vA40 LEU 103 HA 0.13 0.10 0.80 -0.75 4.35 4.63 2k8vA40 LEU 103 HB2 0.09 0.12 -0.74 -0.04 1.64 1.07 2k8vA40 LEU 103 HB3 0.09 -0.00 -0.42 -0.04 1.64 1.26 2k8vA40 LEU 103 HG 0.02 0.15 -0.21 -0.04 1.64 1.56 2k8vA40 LEU 103 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 2k8vA40 LEU 103 HD23 -0.05 -0.04 -0.01 -0.04 0.89 0.75 2k8vA40 ASP 104 H -0.00 0.35 0.14 -0.55 8.40 8.34 2k8vA40 ASP 104 HA -0.12 0.20 0.63 -0.75 4.63 4.58 2k8vA40 ASP 104 HB2 -0.19 0.04 0.15 -0.04 2.71 2.66 2k8vA40 ASP 104 HB3 -0.05 0.05 -0.10 -0.04 2.70 2.56 2k8vA40 PRO 105 HA 0.03 -0.03 0.38 -0.51 4.44 4.32 2k8vA40 PRO 105 HB2 0.05 0.03 0.00 -0.04 2.28 2.32 2k8vA40 PRO 105 HB3 0.05 0.44 -0.03 -0.04 2.02 2.44 2k8vA40 PRO 105 HG2 0.07 -0.01 0.06 -0.04 2.03 2.12 2k8vA40 PRO 105 HG3 0.08 0.19 -0.19 -0.04 2.03 2.07 2k8vA40 PRO 105 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 2k8vA40 PRO 105 HD3 0.05 0.14 0.08 -0.04 3.65 3.87 2k8vA40 SER 106 H 0.03 0.07 0.33 -0.55 8.46 8.34 2k8vA40 SER 106 HA 0.03 0.04 0.30 -0.75 4.49 4.10 2k8vA40 SER 106 HB2 0.04 -0.04 -0.50 -0.04 3.95 3.40 2k8vA40 SER 106 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.78 2k8vA40 GLY 107 H 0.03 0.34 0.24 -0.55 8.43 8.50 2k8vA40 GLY 107 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 2k8vA40 GLY 107 HA3 0.03 0.22 0.88 -0.51 4.01 4.63 2k8vA40 LYS 108 H 0.04 0.20 0.04 -0.55 8.42 8.15 2k8vA40 LYS 108 HA 0.03 0.23 0.93 -0.75 4.32 4.76 2k8vA40 LYS 108 HB2 0.09 -0.04 0.05 -0.04 1.87 1.93 2k8vA40 LYS 108 HB3 0.12 0.05 0.03 -0.04 1.79 1.95 2k8vA40 LYS 108 HG2 0.03 0.11 -0.15 -0.04 1.46 1.41 2k8vA40 LYS 108 HG3 0.05 -0.00 -0.30 -0.04 1.46 1.17 2k8vA40 LYS 108 HD2 0.09 -0.02 -0.07 -0.04 1.69 1.66 2k8vA40 LYS 108 HD3 0.04 0.01 -0.05 -0.04 1.68 1.64 2k8vA40 LYS 108 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.92 2k8vA40 LYS 108 HE3 0.04 0.03 -0.10 -0.04 2.99 2.91 2k8vA40 VAL 109 H 0.03 0.16 -0.07 -0.55 8.24 7.82 2k8vA40 VAL 109 HA 0.12 0.04 0.40 -0.75 4.13 3.94 2k8vA40 VAL 109 HB 0.04 -0.03 -0.00 -0.04 2.12 2.08 2k8vA40 VAL 109 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 2k8vA40 VAL 109 HG23 0.17 0.03 -0.09 -0.04 0.95 1.02 2k8vA40 HIS 110 H 0.21 0.40 0.39 -0.55 8.41 8.86 2k8vA40 HIS 110 HA 0.04 0.28 0.98 -0.75 4.63 5.18 2k8vA40 HIS 110 HB2 -0.04 -0.00 0.22 -0.04 3.26 3.40 2k8vA40 HIS 110 HB3 0.01 -0.09 0.03 -0.04 3.20 3.11 2k8vA40 HIS 110 HD2 0.07 -0.00 -0.03 -0.04 6.97 6.95 2k8vA40 HIS 110 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.68 2k8vA40 PRO 111 HA 0.24 0.07 0.31 -0.51 4.44 4.55 2k8vA40 PRO 111 HB2 0.09 0.03 0.18 -0.04 2.28 2.53 2k8vA40 PRO 111 HB3 0.15 0.02 0.05 -0.04 2.02 2.20 2k8vA40 PRO 111 HG2 0.04 0.04 -0.02 -0.04 2.03 2.05 2k8vA40 PRO 111 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 2k8vA40 PRO 111 HD2 -0.08 0.10 0.17 -0.04 3.68 3.83 2k8vA40 PRO 111 HD3 -0.03 0.20 0.09 -0.04 3.65 3.87 2k8vA40 GLU 112 H 0.11 0.59 -0.85 -0.55 8.60 7.91 2k8vA40 GLU 112 HA 0.02 0.20 0.89 -0.75 4.29 4.65 2k8vA40 GLU 112 HB2 0.10 -0.03 -0.04 -0.04 2.09 2.08 2k8vA40 GLU 112 HB3 0.04 0.03 -0.07 -0.04 1.99 1.95 2k8vA40 GLU 112 HG2 0.11 0.06 -0.07 -0.04 2.34 2.39 2k8vA40 GLU 112 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 2k8vA40 ILE 113 H 0.04 0.27 0.15 -0.55 8.25 8.16 2k8vA40 ILE 113 HA -0.09 0.12 0.90 -0.75 4.18 4.35 2k8vA40 ILE 113 HB -0.01 0.05 0.21 -0.04 1.89 2.10 2k8vA40 ILE 113 HG12 -0.09 -0.08 -0.09 -0.04 1.49 1.20 2k8vA40 ILE 113 HG13 -0.30 0.04 -0.04 -0.04 1.21 0.86 2k8vA40 ILE 113 HG23 -0.75 0.01 -0.01 -0.04 0.93 0.14 2k8vA40 ILE 113 HD13 -0.16 0.03 -0.09 -0.04 0.88 0.61 2k8vA40 ILE 114 H -0.08 0.19 -0.10 -0.55 8.25 7.71 2k8vA40 ILE 114 HA -0.06 0.24 0.80 -0.75 4.18 4.41 2k8vA40 ILE 114 HB -0.33 -0.08 -0.08 -0.04 1.89 1.36 2k8vA40 ILE 114 HG12 -0.12 0.00 -0.01 -0.04 1.49 1.32 2k8vA40 ILE 114 HG13 -0.15 -0.02 -0.09 -0.04 1.21 0.91 2k8vA40 ILE 114 HG23 -1.12 0.03 -0.19 -0.04 0.93 -0.39 2k8vA40 ILE 114 HD13 -0.13 0.03 -0.27 -0.04 0.88 0.47 2k8vA40 ASN 115 H -0.12 0.11 -0.17 -0.55 8.53 7.80 2k8vA40 ASN 115 HA -0.17 0.13 0.58 -0.75 4.76 4.54 2k8vA40 ASN 115 HB2 -1.05 0.12 -0.23 -0.04 2.88 1.68 2k8vA40 ASN 115 HB3 -0.27 0.42 -0.11 -0.04 2.79 2.78 2k8vA40 ASN 115 HD21 -0.40 0.52 0.02 -0.04 7.03 7.13 2k8vA40 ASN 115 HD22 -0.32 -0.08 0.00 -0.04 7.74 7.30 2k8vA40 GLU 116 H -0.08 0.22 0.00 -0.55 8.60 8.20 2k8vA40 GLU 116 HA -0.05 0.07 0.31 -0.75 4.29 3.87 2k8vA40 GLU 116 HB2 -0.04 -0.02 0.06 -0.04 2.09 2.05 2k8vA40 GLU 116 HB3 -0.03 0.08 0.01 -0.04 1.99 2.01 2k8vA40 GLU 116 HG2 -0.05 -0.10 0.06 -0.04 2.34 2.20 2k8vA40 GLU 116 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 2k8vA40 ASN 117 H -0.09 -0.07 -0.56 -0.55 8.53 7.27 2k8vA40 ASN 117 HA -0.04 0.11 0.42 -0.75 4.76 4.49 2k8vA40 ASN 117 HB2 -0.05 -0.02 0.04 -0.04 2.88 2.81 2k8vA40 ASN 117 HB3 -0.11 -0.07 -0.03 -0.04 2.79 2.54 2k8vA40 ASN 117 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2k8vA40 ASN 117 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2k8vA40 GLY 118 H -0.11 0.52 -0.30 -0.55 8.43 7.99 2k8vA40 GLY 118 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.84 2k8vA40 GLY 118 HA3 -0.03 0.07 0.42 -0.51 4.01 3.96 2k8vA40 ASN 119 H 0.10 0.06 0.15 -0.55 8.53 8.30 2k8vA40 ASN 119 HA 0.04 0.30 0.73 -0.75 4.76 5.08 2k8vA40 ASN 119 HB2 0.08 0.06 -0.03 -0.04 2.88 2.94 2k8vA40 ASN 119 HB3 0.07 0.04 0.02 -0.04 2.79 2.89 2k8vA40 ASN 119 HD21 0.13 0.08 -0.16 -0.04 7.03 7.04 2k8vA40 ASN 119 HD22 0.23 0.02 -0.16 -0.04 7.74 7.79 2k8vA40 PRO 120 HA 0.02 0.08 0.42 -0.51 4.44 4.45 2k8vA40 PRO 120 HB2 0.01 0.03 0.25 -0.04 2.28 2.53 2k8vA40 PRO 120 HB3 0.01 0.07 0.13 -0.04 2.02 2.18 2k8vA40 PRO 120 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2k8vA40 PRO 120 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2k8vA40 PRO 120 HD2 0.04 0.06 0.13 -0.04 3.68 3.87 2k8vA40 PRO 120 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 2k8vA40 SER 121 H 0.07 0.40 -0.21 -0.55 8.46 8.18 2k8vA40 SER 121 HA -0.03 0.09 0.29 -0.75 4.49 4.08 2k8vA40 SER 121 HB2 0.05 -0.07 -0.36 -0.04 3.95 3.52 2k8vA40 SER 121 HB3 -0.02 -0.04 0.19 -0.04 3.93 4.02 2k8vA40 TYR 122 H 0.07 0.10 0.15 -0.55 8.29 8.06 2k8vA40 TYR 122 HA -0.16 0.08 0.45 -0.75 4.56 4.17 2k8vA40 TYR 122 HB2 0.02 -0.03 -0.40 -0.04 3.06 2.61 2k8vA40 TYR 122 HB3 0.20 0.02 -0.05 -0.04 2.98 3.10 2k8vA40 TYR 122 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.09 2k8vA40 TYR 122 HE2 -0.03 -0.02 0.03 -0.04 6.85 6.79 2k8vA40 LYS 123 H 0.16 0.31 0.22 -0.55 8.42 8.55 2k8vA40 LYS 123 HA 0.03 0.17 0.34 -0.75 4.32 4.11 2k8vA40 LYS 123 HB2 0.04 0.09 -0.17 -0.04 1.87 1.78 2k8vA40 LYS 123 HB3 -0.19 -0.06 0.06 -0.04 1.79 1.55 2k8vA40 LYS 123 HG2 0.01 -0.09 -0.05 -0.04 1.46 1.28 2k8vA40 LYS 123 HG3 -0.05 0.10 -0.08 -0.04 1.46 1.39 2k8vA40 LYS 123 HD2 -0.05 0.05 -0.11 -0.04 1.69 1.54 2k8vA40 LYS 123 HD3 -0.05 -0.13 -0.26 -0.04 1.68 1.20 2k8vA40 LYS 123 HE2 0.01 0.11 -0.14 -0.04 2.99 2.93 2k8vA40 LYS 123 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.84 2k8vA40 TYR 124 H 0.18 0.20 0.37 -0.55 8.29 8.50 2k8vA40 TYR 124 HA 0.37 0.01 0.28 -0.75 4.56 4.46 2k8vA40 TYR 124 HB2 0.66 -0.04 0.12 -0.04 3.06 3.76 2k8vA40 TYR 124 HB3 0.29 0.30 0.13 -0.04 2.98 3.65 2k8vA40 TYR 124 HD2 0.16 0.20 0.21 -0.04 7.15 7.68 2k8vA40 TYR 124 HE2 0.08 -0.00 -0.00 -0.04 6.85 6.89 2k8vA40 PHE 125 H 0.63 0.07 -1.05 -0.55 8.34 7.43 2k8vA40 PHE 125 HA 0.27 -0.05 0.60 -0.75 4.62 4.69 2k8vA40 PHE 125 HB2 0.38 -0.01 0.03 -0.04 3.15 3.51 2k8vA40 PHE 125 HB3 0.13 -0.08 -0.02 -0.04 3.06 3.05 2k8vA40 PHE 125 HD2 -0.12 -0.05 -0.03 -0.04 7.28 7.04 2k8vA40 PHE 125 HE2 -0.14 -0.20 -0.01 -0.04 7.38 6.99 2k8vA40 PHE 125 HZ -0.10 -0.07 -0.03 -0.04 7.32 7.08 2k8vA40 TYR 126 H -0.10 0.06 0.25 -0.55 8.29 7.94 2k8vA40 TYR 126 HA -0.23 0.22 0.78 -0.75 4.56 4.58 2k8vA40 TYR 126 HB2 -0.18 0.00 0.06 -0.04 3.06 2.90 2k8vA40 TYR 126 HB3 -0.11 -0.13 0.03 -0.04 2.98 2.72 2k8vA40 TYR 126 HD2 0.01 -0.07 -0.30 -0.04 7.15 6.75 2k8vA40 TYR 126 HE2 0.07 0.00 -0.17 -0.04 6.85 6.71 2k8vA40 VAL 127 H -0.07 0.17 -0.01 -0.55 8.24 7.78 2k8vA40 VAL 127 HA -0.14 0.01 0.48 -0.75 4.13 3.72 2k8vA40 VAL 127 HB -0.04 0.00 -0.01 -0.04 2.12 2.03 2k8vA40 VAL 127 HG13 -0.32 0.00 -0.07 -0.04 0.97 0.55 2k8vA40 VAL 127 HG23 -0.09 0.00 -0.08 -0.04 0.95 0.74 2k8vA40 SER 128 H 0.02 0.15 -0.04 -0.55 8.46 8.05 2k8vA40 SER 128 HA 0.07 0.05 0.36 -0.75 4.49 4.22 2k8vA40 SER 128 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 2k8vA40 SER 128 HB3 0.02 0.08 -0.29 -0.04 3.93 3.71 2k8vA40 ALA 129 H 0.11 0.22 0.06 -0.55 8.40 8.24 2k8vA40 ALA 129 HA 0.20 0.07 0.28 -0.75 4.34 4.13 2k8vA40 ALA 129 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 2k8vA40 GLU 130 H 0.06 0.02 -0.51 -0.55 8.60 7.62 2k8vA40 GLU 130 HA 0.04 0.10 0.31 -0.75 4.29 3.99 2k8vA40 GLU 130 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 2k8vA40 GLU 130 HB3 0.02 0.09 -0.03 -0.04 1.99 2.03 2k8vA40 GLU 130 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 2k8vA40 GLU 130 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 2k8vA40 GLN 131 H 0.03 0.26 -0.10 -0.55 8.47 8.12 2k8vA40 GLN 131 HA 0.00 0.11 0.49 -0.75 4.36 4.21 2k8vA40 GLN 131 HB2 -0.11 -0.04 -0.07 -0.04 2.15 1.88 2k8vA40 GLN 131 HB3 -0.04 0.10 0.05 -0.04 2.02 2.08 2k8vA40 GLN 131 HG2 -0.03 0.17 0.09 -0.04 2.40 2.59 2k8vA40 GLN 131 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 2k8vA40 GLN 131 HE21 -0.09 0.15 0.01 -0.04 6.97 7.00 2k8vA40 GLN 131 HE22 -0.19 0.06 0.02 -0.04 7.69 7.54 2k8vA40 VAL 132 H 0.12 0.33 -0.18 -0.55 8.24 7.96 2k8vA40 VAL 132 HA 0.35 0.05 0.29 -0.75 4.13 4.07 2k8vA40 VAL 132 HB 0.44 0.04 0.02 -0.04 2.12 2.58 2k8vA40 VAL 132 HG13 0.31 -0.03 -0.16 -0.04 0.97 1.05 2k8vA40 VAL 132 HG23 0.32 0.07 -0.14 -0.04 0.95 1.16 2k8vA40 VAL 133 H 0.12 0.41 -0.73 -0.55 8.24 7.49 2k8vA40 VAL 133 HA 0.16 0.06 0.53 -0.75 4.13 4.13 2k8vA40 VAL 133 HB 0.07 0.09 0.06 -0.04 2.12 2.30 2k8vA40 VAL 133 HG13 0.05 -0.04 0.04 -0.04 0.97 0.97 2k8vA40 VAL 133 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.95 2k8vA40 GLN 134 H 0.07 0.38 -0.00 -0.55 8.47 8.37 2k8vA40 GLN 134 HA 0.05 0.13 0.60 -0.75 4.36 4.38 2k8vA40 GLN 134 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2k8vA40 GLN 134 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2k8vA40 GLN 134 HG2 0.02 0.13 0.37 -0.04 2.40 2.88 2k8vA40 GLN 134 HG3 0.00 0.03 0.23 -0.04 2.39 2.62 2k8vA40 GLN 134 HE21 0.01 0.02 -0.18 -0.04 6.97 6.77 2k8vA40 GLN 134 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 2k8vA40 GLY 135 H 0.07 0.67 -0.00 -0.55 8.43 8.63 2k8vA40 GLY 135 HA2 0.03 0.04 0.47 -0.51 4.01 4.05 2k8vA40 GLY 135 HA3 0.07 0.06 0.28 -0.51 4.01 3.91 2k8vA40 MET 136 H 0.19 0.17 -0.59 -0.55 8.47 7.69 2k8vA40 MET 136 HA 0.51 0.13 0.71 -0.75 4.52 5.11 2k8vA40 MET 136 HB2 0.71 -0.02 0.02 -0.04 2.15 2.82 2k8vA40 MET 136 HB3 0.33 0.10 0.09 -0.04 2.03 2.51 2k8vA40 MET 136 HG2 0.27 0.01 0.10 -0.04 2.63 2.97 2k8vA40 MET 136 HG3 0.21 0.13 0.14 -0.04 2.56 2.99 2k8vA40 MET 136 HE3 0.05 0.03 -0.31 -0.04 2.10 1.83 2k8vA40 LYS 137 H 0.13 0.36 -0.18 -0.55 8.42 8.18 2k8vA40 LYS 137 HA 0.05 0.11 0.52 -0.75 4.32 4.24 2k8vA40 LYS 137 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 2k8vA40 LYS 137 HB3 0.07 0.12 0.20 -0.04 1.79 2.14 2k8vA40 LYS 137 HG2 0.05 0.07 0.21 -0.04 1.46 1.75 2k8vA40 LYS 137 HG3 0.03 -0.04 -0.16 -0.04 1.46 1.25 2k8vA40 LYS 137 HD2 0.05 0.02 -0.24 -0.04 1.69 1.48 2k8vA40 LYS 137 HD3 0.03 -0.07 -0.01 -0.04 1.68 1.59 2k8vA40 LYS 137 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2k8vA40 LYS 137 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 2k8vA40 GLU 138 H 0.07 0.07 -0.60 -0.55 8.60 7.60 2k8vA40 GLU 138 HA 0.01 0.21 0.80 -0.75 4.29 4.55 2k8vA40 GLU 138 HB2 0.01 0.28 0.19 -0.04 2.09 2.53 2k8vA40 GLU 138 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.90 2k8vA40 GLU 138 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 2k8vA40 GLU 138 HG3 0.01 0.01 -0.04 -0.04 2.34 2.29 2k8vA40 ALA 139 H -0.02 0.32 -0.01 -0.55 8.40 8.15 2k8vA40 ALA 139 HA -0.18 -0.00 0.38 -0.75 4.34 3.79 2k8vA40 ALA 139 HB3 -0.69 0.07 0.12 -0.04 1.41 0.86 2k8vA40 GLN 140 H 0.08 0.17 -0.71 -0.55 8.47 7.46 2k8vA40 GLN 140 HA 0.19 0.06 0.31 -0.75 4.36 4.17 2k8vA40 GLN 140 HB2 -0.10 -0.02 0.07 -0.04 2.15 2.06 2k8vA40 GLN 140 HB3 -0.06 0.13 0.12 -0.04 2.02 2.16 2k8vA40 GLN 140 HG2 -0.02 -0.10 0.08 -0.04 2.40 2.32 2k8vA40 GLN 140 HG3 0.04 -0.30 -0.70 -0.04 2.39 1.39 2k8vA40 GLN 140 HE21 -0.05 -0.02 -0.12 -0.04 6.97 6.74 2k8vA40 GLN 140 HE22 -0.01 -0.04 -0.16 -0.04 7.69 7.43 2k8vA40 GLU 141 H 0.00 0.49 -0.56 -0.55 8.60 7.98 2k8vA40 GLU 141 HA 0.02 0.20 0.84 -0.75 4.29 4.60 2k8vA40 GLU 141 HB2 0.00 -0.01 0.03 -0.04 2.09 2.08 2k8vA40 GLU 141 HB3 0.00 0.08 0.15 -0.04 1.99 2.19 2k8vA40 GLU 141 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 2k8vA40 GLU 141 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 2k8vA40 ARG 142 H -0.00 0.20 0.06 -0.55 8.46 8.16 2k8vA40 ARG 142 HA 0.05 0.11 0.30 -0.75 4.34 4.05 2k8vA40 ARG 142 HB2 -0.03 -0.05 0.05 -0.04 1.90 1.83 2k8vA40 ARG 142 HB3 0.04 0.04 -0.08 -0.04 1.80 1.75 2k8vA40 ARG 142 HG2 0.00 0.01 -0.04 -0.04 1.67 1.61 2k8vA40 ARG 142 HG3 0.01 0.02 -0.02 -0.04 1.67 1.63 2k8vA40 ARG 142 HD2 -0.05 0.04 -0.20 -0.04 3.22 2.97 2k8vA40 ARG 142 HD3 -0.05 -0.05 -0.11 -0.04 3.22 2.97 2k8vA40 LEU 143 H 0.02 0.51 -0.17 -0.55 8.37 8.18 2k8vA40 LEU 143 HA 0.27 -0.08 0.52 -0.75 4.35 4.31 2k8vA40 LEU 143 HB2 0.12 0.22 0.09 -0.04 1.64 2.04 2k8vA40 LEU 143 HB3 0.15 -0.02 -0.00 -0.04 1.64 1.72 2k8vA40 LEU 143 HG 0.03 -0.00 -0.05 -0.04 1.64 1.57 2k8vA40 LEU 143 HD13 -0.30 -0.03 -0.07 -0.04 0.93 0.49 2k8vA40 LEU 143 HD23 -0.39 0.03 0.02 -0.04 0.89 0.51 2k8vA40 THR 144 H 0.10 0.14 -0.34 -0.55 8.28 7.63 2k8vA40 THR 144 HA 0.11 0.05 0.59 -0.75 4.39 4.39 2k8vA40 THR 144 HB 0.04 -0.03 0.09 -0.04 4.32 4.38 2k8vA40 THR 144 HG23 0.05 -0.06 0.22 -0.04 1.22 1.40 2k8vA40 GLY 145 H 0.10 0.26 0.35 -0.55 8.43 8.60 2k8vA40 GLY 145 HA2 0.06 0.05 0.37 -0.51 4.01 3.98 2k8vA40 GLY 145 HA3 0.05 0.17 0.75 -0.51 4.01 4.48 2k8vA40 ASP 146 H 0.17 0.28 0.14 -0.55 8.40 8.45 2k8vA40 ASP 146 HA 0.03 -0.03 0.37 -0.75 4.63 4.25 2k8vA40 ASP 146 HB2 0.01 0.17 -0.40 -0.04 2.71 2.45 2k8vA40 ASP 146 HB3 -0.19 -0.13 0.23 -0.04 2.70 2.57 2k8vA40 ALA 147 H 0.12 0.21 -0.68 -0.55 8.40 7.50 2k8vA40 ALA 147 HA 0.30 0.07 0.39 -0.75 4.34 4.34 2k8vA40 ALA 147 HB3 0.09 0.00 -0.00 -0.04 1.41 1.45 2k8vA40 PHE 148 H 0.17 0.08 -0.15 -0.55 8.34 7.89 2k8vA40 PHE 148 HA -0.04 0.01 0.32 -0.75 4.62 4.16 2k8vA40 PHE 148 HB2 -0.09 -0.08 -0.04 -0.04 3.15 2.89 2k8vA40 PHE 148 HB3 -0.07 0.00 -0.11 -0.04 3.06 2.85 2k8vA40 PHE 148 HD2 -0.11 0.07 -0.07 -0.04 7.28 7.13 2k8vA40 PHE 148 HE2 -0.13 0.01 0.03 -0.04 7.38 7.26 2k8vA40 PHE 148 HZ -0.08 0.00 0.02 -0.04 7.32 7.22 2k8vA40 ARG 149 H -1.22 0.13 -0.48 -0.55 8.46 6.33 2k8vA40 ARG 149 HA -0.35 0.03 0.40 -0.75 4.34 3.67 2k8vA40 ARG 149 HB2 -0.83 0.32 0.09 -0.04 1.90 1.45 2k8vA40 ARG 149 HB3 -0.46 -0.37 0.22 -0.04 1.80 1.14 2k8vA40 ARG 149 HG2 -0.49 0.00 0.01 -0.04 1.67 1.15 2k8vA40 ARG 149 HG3 -1.79 0.04 0.04 -0.04 1.67 -0.08 2k8vA40 ARG 149 HD2 -0.28 0.07 0.06 -0.04 3.22 3.02 2k8vA40 ARG 149 HD3 -0.21 -0.12 0.08 -0.04 3.22 2.93 2k8vA40 LYS 150 H -0.28 -0.10 0.20 -0.55 8.42 7.69 2k8vA40 LYS 150 HA -0.10 0.35 0.91 -0.75 4.32 4.72 2k8vA40 LYS 150 HB2 -0.07 -0.06 0.08 -0.04 1.87 1.78 2k8vA40 LYS 150 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.67 2k8vA40 LYS 150 HG2 0.01 0.08 0.09 -0.04 1.46 1.60 2k8vA40 LYS 150 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2k8vA40 LYS 150 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2k8vA40 LYS 150 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 2k8vA40 LYS 150 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2k8vA40 LYS 150 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 2k8vA40 LYS 151 H -0.18 -0.13 0.19 -0.55 8.42 7.74 2k8vA40 LYS 151 HA 0.03 0.20 0.62 -0.75 4.32 4.41 2k8vA40 LYS 151 HB2 -0.01 0.08 0.02 -0.04 1.87 1.91 2k8vA40 LYS 151 HB3 -0.03 -0.00 0.09 -0.04 1.79 1.80 2k8vA40 LYS 151 HG2 -0.14 -0.18 0.21 -0.04 1.46 1.30 2k8vA40 LYS 151 HG3 -0.06 -0.10 -0.01 -0.04 1.46 1.26 2k8vA40 LYS 151 HD2 -0.04 0.02 0.06 -0.04 1.69 1.69 2k8vA40 LYS 151 HD3 -0.06 0.01 0.07 -0.04 1.68 1.66 2k8vA40 LYS 151 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 2k8vA40 LYS 151 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2k8vA40 HIS 152 H -0.35 -0.14 -0.04 -0.55 8.41 7.34 2k8vA40 HIS 152 HA -0.14 0.06 0.28 -0.75 4.63 4.08 2k8vA40 HIS 152 HB2 -0.06 0.23 -0.05 -0.04 3.26 3.34 2k8vA40 HIS 152 HB3 -0.07 0.01 0.13 -0.04 3.20 3.23 2k8vA40 HIS 152 HD2 -0.11 0.09 -0.22 -0.04 6.97 6.69 2k8vA40 HIS 152 HE1 -0.06 -0.04 -0.04 -0.04 7.75 7.57 2k8vA40 LEU 153 H -0.05 -0.18 -0.24 -0.55 8.37 7.36 2k8vA40 LEU 153 HA -0.01 -0.09 0.27 -0.75 4.35 3.77 2k8vA40 LEU 153 HB2 0.00 0.09 -0.49 -0.04 1.64 1.20 2k8vA40 LEU 153 HB3 0.01 0.09 0.10 -0.04 1.64 1.80 2k8vA40 LEU 153 HG 0.01 0.12 0.01 -0.04 1.64 1.73 2k8vA40 LEU 153 HD13 0.00 -0.05 0.10 -0.04 0.93 0.94 2k8vA40 LEU 153 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2k8vA40 GLU 154 H 0.01 -0.04 0.18 -0.55 8.60 8.20 2k8vA40 GLU 154 HA 0.01 0.30 0.90 -0.75 4.29 4.74 2k8vA40 GLU 154 HB2 0.00 -0.00 0.04 -0.04 2.09 2.09 2k8vA40 GLU 154 HB3 0.00 0.00 -0.02 -0.04 1.99 1.94 2k8vA40 GLU 154 HG2 0.01 -0.14 0.16 -0.04 2.34 2.32 2k8vA40 GLU 154 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2k8vA40 ASP 155 H 0.01 -0.06 0.16 -0.55 8.40 7.96 2k8vA40 ASP 155 HA 0.00 0.20 0.91 -0.75 4.63 4.98 2k8vA40 ASP 155 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2k8vA40 ASP 155 HB3 0.01 -0.08 -0.08 -0.04 2.70 2.51 2k8vA40 GLU 156 H 0.01 0.07 0.13 -0.55 8.60 8.25 2k8vA40 GLU 156 HA 0.01 0.23 0.51 -0.75 4.29 4.29 2k8vA40 GLU 156 HB2 0.00 -0.10 0.18 -0.04 2.09 2.13 2k8vA40 GLU 156 HB3 0.01 0.05 -0.02 -0.04 1.99 1.98 2k8vA40 GLU 156 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 2k8vA40 GLU 156 HG3 0.00 0.09 0.02 -0.04 2.34 2.41 2k8vA40 LEU 157 H 0.01 -0.01 -0.01 -0.55 8.37 7.81 2k8vA40 LEU 157 HA 0.02 0.33 0.67 -0.75 4.35 4.61 2k8vA40 LEU 157 HB2 0.01 -0.06 0.07 -0.04 1.64 1.62 2k8vA40 LEU 157 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 2k8vA40 LEU 157 HG 0.02 0.11 0.00 -0.04 1.64 1.72 2k8vA40 LEU 157 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2k8vA40 LEU 157 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87