============================================================================= 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 6 0.900 -24.304 13.176 22.670 -99.200 -91.000 TYR 7 0.840 -16.603 8.302 18.055 -99.200 -91.000 TRP 19 1.040 -11.785 -1.349 25.903 -99.200 -91.000 TRP6 19 1.020 -11.195 -3.326 27.037 -99.200 -91.000 PHE 28 1.000 -20.987 2.975 28.101 -99.200 -91.000 PHE 32 1.000 -24.626 3.961 18.990 -99.200 -91.000 TYR 40 0.840 -23.179 19.516 8.576 -99.200 -91.000 HIS 47 0.900 -26.321 20.652 23.197 -99.200 -91.000 PHE 50 1.000 -11.852 23.279 22.229 -99.200 -91.000 HIS 71 0.900 -5.873 13.133 31.260 -99.200 -91.000 TYR 72 0.840 -15.271 14.303 35.453 -99.200 -91.000 HIS 77 0.900 -16.135 6.325 38.380 -99.200 -91.000 PHE 80 1.000 -4.590 10.340 35.796 -99.200 -91.000 TYR 93 0.840 4.027 3.517 32.849 -99.200 -91.000 HIS 107 0.900 -6.023 -1.261 9.260 -99.200 -91.000 PHE 109 1.000 -11.712 6.035 9.126 -99.200 -91.000 TYR 130 0.840 4.553 2.691 21.977 -99.200 -91.000 PHE 131 1.000 2.544 -5.094 22.907 -99.200 -91.000 PHE 134 1.000 3.343 -0.084 28.492 -99.200 -91.000 HIS 141 0.900 5.341 -3.811 39.015 -99.200 -91.000 PHE 145 1.000 -4.162 -4.540 39.320 -99.200 -91.000 PHE 176 1.000 6.867 -8.469 23.694 -99.200 -91.000 PHE 178 1.000 7.327 -12.323 33.467 -99.200 -91.000 TYR 182 0.840 -1.152 -5.900 32.248 -99.200 -91.000 PHE 195 1.000 -16.303 -2.800 27.170 -99.200 -91.000 TYR 210 0.840 -16.815 3.506 12.778 -99.200 -91.000 TYR 215 0.840 -13.893 7.457 3.961 -99.200 -91.000 PHE 218 1.000 -16.968 12.403 12.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ik7B1 ALA 3 HA 0.01 -0.05 0.10 -0.75 4.34 3.65 3ik7B1 ALA 3 HB3 0.03 -0.07 0.08 -0.04 1.41 1.40 3ik7B1 ARG 4 H 0.03 -0.11 0.03 -0.55 8.46 7.85 3ik7B1 ARG 4 HA 0.05 0.02 0.35 -0.75 4.34 4.00 3ik7B1 ARG 4 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 3ik7B1 ARG 4 HB3 0.02 -0.01 0.29 -0.04 1.80 2.06 3ik7B1 ARG 4 HG2 0.06 0.15 -0.06 -0.04 1.67 1.77 3ik7B1 ARG 4 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.61 3ik7B1 ARG 4 HD2 0.00 -0.00 -0.07 -0.04 3.22 3.11 3ik7B1 ARG 4 HD3 0.02 -0.06 -0.21 -0.04 3.22 2.92 3ik7B1 PRO 5 HA 0.04 0.30 0.29 -0.51 4.44 4.57 3ik7B1 PRO 5 HB2 0.06 0.00 0.05 -0.04 2.28 2.35 3ik7B1 PRO 5 HB3 0.03 -0.01 0.02 -0.04 2.02 2.01 3ik7B1 PRO 5 HG2 0.07 0.08 0.03 -0.04 2.03 2.17 3ik7B1 PRO 5 HG3 0.08 -0.07 0.10 -0.04 2.03 2.11 3ik7B1 PRO 5 HD2 0.10 0.39 0.24 -0.04 3.68 4.37 3ik7B1 PRO 5 HD3 0.07 0.03 0.25 -0.04 3.65 3.97 3ik7B1 LYS 6 H 0.02 0.48 0.36 -0.55 8.42 8.73 3ik7B1 LYS 6 HA -0.02 0.27 0.93 -0.75 4.32 4.76 3ik7B1 LYS 6 HB2 -0.03 0.11 0.01 -0.04 1.87 1.92 3ik7B1 LYS 6 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.75 3ik7B1 LYS 6 HG2 -0.37 -0.02 -0.31 -0.04 1.46 0.73 3ik7B1 LYS 6 HG3 -0.13 -0.03 -0.22 -0.04 1.46 1.03 3ik7B1 LYS 6 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.46 3ik7B1 LYS 6 HD3 -0.14 -0.02 -0.16 -0.04 1.68 1.32 3ik7B1 LYS 6 HE2 -0.05 0.02 -0.09 -0.04 2.99 2.83 3ik7B1 LYS 6 HE3 -0.01 0.04 -0.07 -0.04 2.99 2.91 3ik7B1 LEU 7 H -0.07 0.61 0.30 -0.55 8.37 8.66 3ik7B1 LEU 7 HA -0.00 0.14 0.80 -0.75 4.35 4.54 3ik7B1 LEU 7 HB2 0.02 0.11 0.22 -0.04 1.64 1.94 3ik7B1 LEU 7 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.50 3ik7B1 LEU 7 HG -0.11 -0.05 -0.10 -0.04 1.64 1.33 3ik7B1 LEU 7 HD13 -0.15 0.03 -0.26 -0.04 0.93 0.50 3ik7B1 LEU 7 HD23 -0.29 0.00 -0.14 -0.04 0.89 0.42 3ik7B1 HIS 8 H 0.19 0.78 0.43 -0.55 8.41 9.27 3ik7B1 HIS 8 HA 0.10 0.33 1.02 -0.75 4.63 5.33 3ik7B1 HIS 8 HB2 0.10 -0.06 0.23 -0.04 3.26 3.50 3ik7B1 HIS 8 HB3 0.10 -0.02 -0.01 -0.04 3.20 3.24 3ik7B1 HIS 8 HD2 0.02 0.07 -0.12 -0.04 6.97 6.88 3ik7B1 HIS 8 HE1 0.02 -0.01 -0.09 -0.04 7.75 7.62 3ik7B1 TYR 9 H 0.29 0.52 0.30 -0.55 8.29 8.86 3ik7B1 TYR 9 HA 0.23 0.03 0.61 -0.75 4.56 4.68 3ik7B1 TYR 9 HB2 0.17 -0.06 -0.51 -0.04 3.06 2.62 3ik7B1 TYR 9 HB3 0.25 0.17 -0.12 -0.04 2.98 3.23 3ik7B1 TYR 9 HD2 0.19 0.20 0.07 -0.04 7.15 7.57 3ik7B1 TYR 9 HE2 0.16 0.03 -0.23 -0.04 6.85 6.77 3ik7B1 PRO 10 HA 0.13 0.14 0.79 -0.51 4.44 4.99 3ik7B1 PRO 10 HB2 0.07 0.01 -0.05 -0.04 2.28 2.27 3ik7B1 PRO 10 HB3 -0.08 0.17 0.10 -0.04 2.02 2.18 3ik7B1 PRO 10 HG2 0.00 0.00 -0.09 -0.04 2.03 1.91 3ik7B1 PRO 10 HG3 -0.06 0.05 -0.01 -0.04 2.03 1.97 3ik7B1 PRO 10 HD2 -1.71 0.05 0.18 -0.04 3.68 2.16 3ik7B1 PRO 10 HD3 -0.19 0.12 0.10 -0.04 3.65 3.63 3ik7B1 ASN 11 H -0.02 0.17 0.05 -0.55 8.53 8.18 3ik7B1 ASN 11 HA -0.53 0.13 0.40 -0.75 4.76 4.01 3ik7B1 ASN 11 HB2 -1.19 -0.02 0.05 -0.04 2.88 1.68 3ik7B1 ASN 11 HB3 -0.29 -0.03 0.18 -0.04 2.79 2.60 3ik7B1 ASN 11 HD21 -0.21 0.04 -0.02 -0.04 7.03 6.79 3ik7B1 ASN 11 HD22 -0.26 -0.04 0.01 -0.04 7.74 7.41 3ik7B1 GLY 12 H 0.12 0.49 0.22 -0.55 8.43 8.71 3ik7B1 GLY 12 HA2 -0.25 0.10 0.38 -0.51 4.01 3.73 3ik7B1 GLY 12 HA3 -0.81 -0.02 0.16 -0.51 4.01 2.83 3ik7B1 ARG 13 H -0.40 0.17 0.07 -0.55 8.46 7.75 3ik7B1 ARG 13 HA 0.03 0.06 0.24 -0.75 4.34 3.92 3ik7B1 ARG 13 HB2 -0.08 -0.04 0.18 -0.04 1.90 1.92 3ik7B1 ARG 13 HB3 0.04 0.04 -0.01 -0.04 1.80 1.83 3ik7B1 ARG 13 HG2 0.05 -0.07 -0.04 -0.04 1.67 1.57 3ik7B1 ARG 13 HG3 -0.06 0.10 -0.13 -0.04 1.67 1.54 3ik7B1 ARG 13 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 3ik7B1 ARG 13 HD3 0.06 -0.07 -0.06 -0.04 3.22 3.11 3ik7B1 GLY 14 H 0.09 0.12 0.06 -0.55 8.43 8.15 3ik7B1 GLY 14 HA2 0.28 0.15 0.32 -0.51 4.01 4.26 3ik7B1 GLY 14 HA3 0.53 -0.01 0.39 -0.51 4.01 4.41 3ik7B1 ARG 15 H 0.24 0.15 0.24 -0.55 8.46 8.54 3ik7B1 ARG 15 HA 0.01 0.15 0.61 -0.75 4.34 4.35 3ik7B1 ARG 15 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 3ik7B1 ARG 15 HB3 -0.01 -0.07 0.13 -0.04 1.80 1.81 3ik7B1 ARG 15 HG2 0.05 0.03 -0.01 -0.04 1.67 1.71 3ik7B1 ARG 15 HG3 0.14 0.00 0.06 -0.04 1.67 1.82 3ik7B1 ARG 15 HD2 0.06 0.08 0.09 -0.04 3.22 3.41 3ik7B1 ARG 15 HD3 0.02 -0.09 0.06 -0.04 3.22 3.18 3ik7B1 MET 16 H -0.73 0.21 0.10 -0.55 8.47 7.51 3ik7B1 MET 16 HA -0.27 0.01 0.43 -0.75 4.52 3.93 3ik7B1 MET 16 HB2 -1.29 -0.06 0.09 -0.04 2.15 0.86 3ik7B1 MET 16 HB3 -0.64 0.26 0.08 -0.04 2.03 1.69 3ik7B1 MET 16 HG2 -0.05 0.07 -0.12 -0.04 2.63 2.50 3ik7B1 MET 16 HG3 -0.12 -0.02 -0.09 -0.04 2.56 2.29 3ik7B1 MET 16 HE3 0.05 -0.01 -0.10 -0.04 2.10 2.01 3ik7B1 GLU 17 H -0.06 0.37 -0.46 -0.55 8.60 7.91 3ik7B1 GLU 17 HA 0.10 0.07 0.28 -0.75 4.29 3.99 3ik7B1 GLU 17 HB2 0.08 0.03 -0.00 -0.04 2.09 2.15 3ik7B1 GLU 17 HB3 0.12 0.04 -0.08 -0.04 1.99 2.02 3ik7B1 GLU 17 HG2 0.24 0.07 -0.05 -0.04 2.34 2.56 3ik7B1 GLU 17 HG3 0.51 -0.05 -0.09 -0.04 2.34 2.68 3ik7B1 SER 18 H 0.02 0.25 -0.27 -0.55 8.46 7.91 3ik7B1 SER 18 HA 0.08 0.07 0.43 -0.75 4.49 4.31 3ik7B1 SER 18 HB2 -0.04 0.07 0.02 -0.04 3.95 3.96 3ik7B1 SER 18 HB3 -0.05 -0.03 -0.02 -0.04 3.93 3.79 3ik7B1 VAL 19 H -0.05 0.30 -0.34 -0.55 8.24 7.60 3ik7B1 VAL 19 HA -0.08 0.00 0.34 -0.75 4.13 3.64 3ik7B1 VAL 19 HB -0.14 0.20 0.08 -0.04 2.12 2.22 3ik7B1 VAL 19 HG13 -0.14 -0.00 -0.15 -0.04 0.97 0.63 3ik7B1 VAL 19 HG23 -0.08 -0.02 -0.04 -0.04 0.95 0.77 3ik7B1 ARG 20 H -0.06 0.39 -0.15 -0.55 8.46 8.09 3ik7B1 ARG 20 HA -0.48 0.05 0.36 -0.75 4.34 3.51 3ik7B1 ARG 20 HB2 0.14 0.08 0.09 -0.04 1.90 2.18 3ik7B1 ARG 20 HB3 0.28 0.01 -0.11 -0.04 1.80 1.94 3ik7B1 ARG 20 HG2 -0.09 -0.03 -0.08 -0.04 1.67 1.43 3ik7B1 ARG 20 HG3 -0.01 0.08 -0.11 -0.04 1.67 1.60 3ik7B1 ARG 20 HD2 0.19 -0.07 -0.06 -0.04 3.22 3.24 3ik7B1 ARG 20 HD3 0.33 0.17 -0.07 -0.04 3.22 3.61 3ik7B1 TRP 21 H 0.16 0.58 -0.12 -0.55 7.97 8.06 3ik7B1 TRP 21 HA -0.81 0.05 0.38 -0.75 4.62 3.49 3ik7B1 TRP 21 HB2 -0.11 0.08 0.14 -0.04 3.23 3.31 3ik7B1 TRP 21 HB3 -0.14 -0.05 -0.13 -0.04 3.23 2.86 3ik7B1 TRP 21 HD1 0.08 0.11 -0.12 -0.04 7.22 7.25 3ik7B1 TRP 21 HE1 0.14 0.03 -0.05 -0.04 10.20 10.28 3ik7B1 TRP 21 HE3 -0.09 -0.06 -0.04 -0.04 7.59 7.36 3ik7B1 TRP 21 HZ2 0.10 0.04 -0.08 -0.04 7.44 7.46 3ik7B1 TRP 21 HZ3 0.04 0.00 -0.07 -0.04 7.13 7.06 3ik7B1 TRP 21 HH2 0.08 0.05 -0.12 -0.04 7.19 7.16 3ik7B1 VAL 22 H 0.01 0.45 -0.27 -0.55 8.24 7.88 3ik7B1 VAL 22 HA -0.02 0.01 0.33 -0.75 4.13 3.70 3ik7B1 VAL 22 HB -0.06 0.06 0.07 -0.04 2.12 2.15 3ik7B1 VAL 22 HG13 -0.05 -0.01 -0.12 -0.04 0.97 0.75 3ik7B1 VAL 22 HG23 -0.03 0.04 0.00 -0.04 0.95 0.92 3ik7B1 LEU 23 H -0.17 0.62 -0.12 -0.55 8.37 8.15 3ik7B1 LEU 23 HA -0.14 0.01 0.49 -0.75 4.35 3.97 3ik7B1 LEU 23 HB2 -0.36 0.07 0.13 -0.04 1.64 1.44 3ik7B1 LEU 23 HB3 -0.03 0.13 -0.05 -0.04 1.64 1.64 3ik7B1 LEU 23 HG -0.18 0.03 0.01 -0.04 1.64 1.45 3ik7B1 LEU 23 HD13 -0.45 -0.02 -0.15 -0.04 0.93 0.27 3ik7B1 LEU 23 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.73 3ik7B1 ALA 24 H -0.23 0.67 -0.08 -0.55 8.40 8.21 3ik7B1 ALA 24 HA -0.03 0.05 0.37 -0.75 4.34 3.97 3ik7B1 ALA 24 HB3 -0.57 0.01 0.06 -0.04 1.41 0.87 3ik7B1 ALA 25 H -0.19 0.63 -0.19 -0.55 8.40 8.11 3ik7B1 ALA 25 HA -0.04 -0.05 0.28 -0.75 4.34 3.78 3ik7B1 ALA 25 HB3 0.02 -0.01 0.05 -0.04 1.41 1.42 3ik7B1 ALA 26 H -0.12 0.40 -0.43 -0.55 8.40 7.70 3ik7B1 ALA 26 HA -0.09 0.06 0.60 -0.75 4.34 4.15 3ik7B1 ALA 26 HB3 -0.34 -0.01 0.07 -0.04 1.41 1.09 3ik7B1 GLY 27 H -0.08 0.40 -0.51 -0.55 8.43 7.70 3ik7B1 GLY 27 HA2 -0.03 0.02 0.26 -0.51 4.01 3.74 3ik7B1 GLY 27 HA3 -0.04 0.03 0.57 -0.51 4.01 4.06 3ik7B1 VAL 28 H -0.07 0.68 0.04 -0.55 8.24 8.34 3ik7B1 VAL 28 HA -0.01 0.13 0.85 -0.75 4.13 4.35 3ik7B1 VAL 28 HB -0.05 -0.06 0.07 -0.04 2.12 2.04 3ik7B1 VAL 28 HG13 0.07 0.01 -0.12 -0.04 0.97 0.88 3ik7B1 VAL 28 HG23 -0.28 -0.01 -0.18 -0.04 0.95 0.45 3ik7B1 GLU 29 H 0.02 0.15 0.13 -0.55 8.60 8.35 3ik7B1 GLU 29 HA -0.06 0.07 0.59 -0.75 4.29 4.14 3ik7B1 GLU 29 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 3ik7B1 GLU 29 HB3 -0.06 0.03 -0.01 -0.04 1.99 1.90 3ik7B1 GLU 29 HG2 -0.08 0.02 0.01 -0.04 2.34 2.24 3ik7B1 GLU 29 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 3ik7B1 PHE 30 H -0.43 0.21 0.20 -0.55 8.34 7.76 3ik7B1 PHE 30 HA -0.02 0.19 0.74 -0.75 4.62 4.77 3ik7B1 PHE 30 HB2 -0.03 0.12 0.05 -0.04 3.15 3.25 3ik7B1 PHE 30 HB3 -0.02 0.01 -0.23 -0.04 3.06 2.78 3ik7B1 PHE 30 HD2 -0.04 0.22 -0.27 -0.04 7.28 7.15 3ik7B1 PHE 30 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.26 3ik7B1 PHE 30 HZ 0.09 -0.04 -0.08 -0.04 7.32 7.26 3ik7B1 ASP 31 H 0.11 0.71 0.34 -0.55 8.40 9.02 3ik7B1 ASP 31 HA -0.07 0.16 0.92 -0.75 4.63 4.87 3ik7B1 ASP 31 HB2 -0.03 0.01 0.07 -0.04 2.71 2.71 3ik7B1 ASP 31 HB3 -0.08 -0.03 0.11 -0.04 2.70 2.66 3ik7B1 GLU 32 H -0.17 0.25 0.21 -0.55 8.60 8.34 3ik7B1 GLU 32 HA -0.17 0.16 0.96 -0.75 4.29 4.48 3ik7B1 GLU 32 HB2 -0.86 -0.04 0.01 -0.04 2.09 1.17 3ik7B1 GLU 32 HB3 -0.42 0.05 -0.00 -0.04 1.99 1.58 3ik7B1 GLU 32 HG2 0.25 0.08 -0.38 -0.04 2.34 2.25 3ik7B1 GLU 32 HG3 -0.00 0.00 -0.18 -0.04 2.34 2.11 3ik7B1 GLU 33 H -0.32 0.74 0.20 -0.55 8.60 8.67 3ik7B1 GLU 33 HA -0.22 0.12 0.87 -0.75 4.29 4.30 3ik7B1 GLU 33 HB2 -0.20 0.01 -0.07 -0.04 2.09 1.79 3ik7B1 GLU 33 HB3 -0.36 -0.01 0.09 -0.04 1.99 1.67 3ik7B1 GLU 33 HG2 0.06 0.00 -0.20 -0.04 2.34 2.17 3ik7B1 GLU 33 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 3ik7B1 PHE 34 H -0.11 0.15 0.02 -0.55 8.34 7.85 3ik7B1 PHE 34 HA 0.09 0.41 0.60 -0.75 4.62 4.96 3ik7B1 PHE 34 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 3ik7B1 PHE 34 HB3 0.06 -0.05 -0.09 -0.04 3.06 2.94 3ik7B1 PHE 34 HD2 0.09 0.10 -0.18 -0.04 7.28 7.25 3ik7B1 PHE 34 HE2 0.08 0.04 -0.08 -0.04 7.38 7.38 3ik7B1 PHE 34 HZ 0.06 0.07 -0.07 -0.04 7.32 7.35 3ik7B1 LEU 35 H 0.22 0.49 0.00 -0.55 8.37 8.53 3ik7B1 LEU 35 HA 0.05 0.05 0.71 -0.75 4.35 4.41 3ik7B1 LEU 35 HB2 0.00 -0.04 -0.12 -0.04 1.64 1.44 3ik7B1 LEU 35 HB3 -0.10 0.02 -0.14 -0.04 1.64 1.38 3ik7B1 LEU 35 HG 0.13 0.05 -0.17 -0.04 1.64 1.61 3ik7B1 LEU 35 HD13 0.04 0.00 -0.14 -0.04 0.93 0.79 3ik7B1 LEU 35 HD23 0.02 0.01 -0.24 -0.04 0.89 0.63 3ik7B1 GLU 36 H 0.01 0.12 0.17 -0.55 8.60 8.35 3ik7B1 GLU 36 HA -0.04 0.20 0.90 -0.75 4.29 4.60 3ik7B1 GLU 36 HB2 0.00 -0.02 0.05 -0.04 2.09 2.07 3ik7B1 GLU 36 HB3 -0.01 0.01 0.07 -0.04 1.99 2.03 3ik7B1 GLU 36 HG2 0.08 0.07 -0.20 -0.04 2.34 2.25 3ik7B1 GLU 36 HG3 0.04 0.02 -0.03 -0.04 2.34 2.34 3ik7B1 THR 37 H -0.07 0.03 0.13 -0.55 8.28 7.82 3ik7B1 THR 37 HA -0.11 0.38 1.06 -0.75 4.39 4.96 3ik7B1 THR 37 HB -0.07 0.03 0.12 -0.04 4.32 4.36 3ik7B1 THR 37 HG23 -0.03 0.05 -0.14 -0.04 1.22 1.06 3ik7B1 LYS 38 H -0.16 0.26 0.13 -0.55 8.42 8.10 3ik7B1 LYS 38 HA -0.43 0.17 0.53 -0.75 4.32 3.84 3ik7B1 LYS 38 HB2 -0.18 0.22 0.23 -0.04 1.87 2.10 3ik7B1 LYS 38 HB3 -0.19 -0.08 0.10 -0.04 1.79 1.58 3ik7B1 LYS 38 HG2 -0.76 -0.12 0.07 -0.04 1.46 0.61 3ik7B1 LYS 38 HG3 -0.39 0.29 0.26 -0.04 1.46 1.58 3ik7B1 LYS 38 HD2 -0.06 0.09 0.12 -0.04 1.69 1.80 3ik7B1 LYS 38 HD3 0.08 -0.11 0.02 -0.04 1.68 1.63 3ik7B1 LYS 38 HE2 0.04 -0.06 -0.07 -0.04 2.99 2.86 3ik7B1 LYS 38 HE3 -0.09 0.13 -0.34 -0.04 2.99 2.66 3ik7B1 GLU 39 H -0.12 0.08 -0.11 -0.55 8.60 7.90 3ik7B1 GLU 39 HA 0.04 0.12 0.43 -0.75 4.29 4.12 3ik7B1 GLU 39 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 3ik7B1 GLU 39 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.94 3ik7B1 GLU 39 HG2 0.02 0.01 -0.22 -0.04 2.34 2.11 3ik7B1 GLU 39 HG3 0.08 0.01 0.03 -0.04 2.34 2.41 3ik7B1 GLN 40 H -0.09 0.06 -0.27 -0.55 8.47 7.62 3ik7B1 GLN 40 HA -0.01 0.09 0.50 -0.75 4.36 4.19 3ik7B1 GLN 40 HB2 -0.06 0.01 0.16 -0.04 2.15 2.22 3ik7B1 GLN 40 HB3 0.00 0.08 0.01 -0.04 2.02 2.06 3ik7B1 GLN 40 HG2 0.01 0.09 0.04 -0.04 2.40 2.50 3ik7B1 GLN 40 HG3 -0.01 -0.06 0.03 -0.04 2.39 2.31 3ik7B1 GLN 40 HE21 0.03 0.05 0.05 -0.04 6.97 7.05 3ik7B1 GLN 40 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3ik7B1 LEU 41 H -0.21 0.38 -0.20 -0.55 8.37 7.79 3ik7B1 LEU 41 HA -0.05 0.02 0.41 -0.75 4.35 3.97 3ik7B1 LEU 41 HB2 -0.28 -0.04 0.05 -0.04 1.64 1.33 3ik7B1 LEU 41 HB3 -0.41 0.20 0.18 -0.04 1.64 1.57 3ik7B1 LEU 41 HG -0.02 0.01 -0.22 -0.04 1.64 1.37 3ik7B1 LEU 41 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 3ik7B1 LEU 41 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 3ik7B1 TYR 42 H -0.27 0.45 -0.07 -0.55 8.29 7.85 3ik7B1 TYR 42 HA -0.01 0.05 0.38 -0.75 4.56 4.23 3ik7B1 TYR 42 HB2 -0.02 0.07 0.15 -0.04 3.06 3.22 3ik7B1 TYR 42 HB3 -0.01 -0.02 0.03 -0.04 2.98 2.93 3ik7B1 TYR 42 HD2 -0.01 -0.06 -0.03 -0.04 7.15 7.01 3ik7B1 TYR 42 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.76 3ik7B1 LYS 43 H 0.07 0.47 -0.28 -0.55 8.42 8.12 3ik7B1 LYS 43 HA 0.03 0.01 0.38 -0.75 4.32 3.99 3ik7B1 LYS 43 HB2 0.03 0.12 0.17 -0.04 1.87 2.15 3ik7B1 LYS 43 HB3 0.02 0.07 0.05 -0.04 1.79 1.90 3ik7B1 LYS 43 HG2 0.02 -0.02 0.03 -0.04 1.46 1.44 3ik7B1 LYS 43 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3ik7B1 LYS 43 HD2 -0.00 0.04 -0.26 -0.04 1.69 1.43 3ik7B1 LYS 43 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 3ik7B1 LYS 43 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 3ik7B1 LYS 43 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3ik7B1 LEU 44 H 0.02 0.47 -0.22 -0.55 8.37 8.10 3ik7B1 LEU 44 HA -0.00 0.02 0.36 -0.75 4.35 3.97 3ik7B1 LEU 44 HB2 0.03 0.10 0.09 -0.04 1.64 1.83 3ik7B1 LEU 44 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 3ik7B1 LEU 44 HG -0.02 -0.04 -0.16 -0.04 1.64 1.38 3ik7B1 LEU 44 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.77 3ik7B1 LEU 44 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 3ik7B1 GLN 45 H 0.05 0.54 -0.20 -0.55 8.47 8.32 3ik7B1 GLN 45 HA 0.02 -0.04 0.52 -0.75 4.36 4.11 3ik7B1 GLN 45 HB2 0.11 0.08 0.12 -0.04 2.15 2.42 3ik7B1 GLN 45 HB3 0.06 -0.04 0.02 -0.04 2.02 2.02 3ik7B1 GLN 45 HG2 0.08 -0.07 -0.01 -0.04 2.40 2.36 3ik7B1 GLN 45 HG3 0.08 0.11 -0.03 -0.04 2.39 2.51 3ik7B1 GLN 45 HE21 0.15 -0.07 0.03 -0.04 6.97 7.04 3ik7B1 GLN 45 HE22 0.12 0.50 0.13 -0.04 7.69 8.40 3ik7B1 ASP 46 H 0.01 0.58 -0.10 -0.55 8.40 8.34 3ik7B1 ASP 46 HA -0.02 0.01 0.43 -0.75 4.63 4.29 3ik7B1 ASP 46 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 3ik7B1 ASP 46 HB3 -0.02 0.09 0.15 -0.04 2.70 2.88 3ik7B1 GLY 47 H -0.13 0.27 -0.44 -0.55 8.43 7.59 3ik7B1 GLY 47 HA2 -0.14 0.13 0.45 -0.51 4.01 3.93 3ik7B1 GLY 47 HA3 -0.34 0.01 0.28 -0.51 4.01 3.45 3ik7B1 ASN 48 H -0.08 0.32 -0.36 -0.55 8.53 7.86 3ik7B1 ASN 48 HA -0.03 0.05 0.23 -0.75 4.76 4.25 3ik7B1 ASN 48 HB2 -0.03 0.17 -0.12 -0.04 2.88 2.86 3ik7B1 ASN 48 HB3 -0.01 -0.04 0.18 -0.04 2.79 2.88 3ik7B1 ASN 48 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 3ik7B1 ASN 48 HD22 -0.03 0.01 -0.12 -0.04 7.74 7.56 3ik7B1 HIS 49 H -0.06 0.23 -0.26 -0.55 8.41 7.77 3ik7B1 HIS 49 HA -0.06 0.13 0.44 -0.75 4.63 4.39 3ik7B1 HIS 49 HB2 -0.08 0.17 0.04 -0.04 3.26 3.35 3ik7B1 HIS 49 HB3 -0.13 -0.07 -0.00 -0.04 3.20 2.96 3ik7B1 HIS 49 HD2 -0.06 -0.05 -0.05 -0.04 6.97 6.77 3ik7B1 HIS 49 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.63 3ik7B1 LEU 50 H 0.02 0.14 -0.24 -0.55 8.37 7.75 3ik7B1 LEU 50 HA -0.01 0.19 0.84 -0.75 4.35 4.62 3ik7B1 LEU 50 HB2 0.03 -0.01 0.01 -0.04 1.64 1.63 3ik7B1 LEU 50 HB3 0.05 -0.03 -0.11 -0.04 1.64 1.50 3ik7B1 LEU 50 HG 0.03 0.05 -0.39 -0.04 1.64 1.29 3ik7B1 LEU 50 HD13 0.07 -0.01 -0.44 -0.04 0.93 0.50 3ik7B1 LEU 50 HD23 0.01 0.08 -0.27 -0.04 0.89 0.68 3ik7B1 LEU 51 H -0.10 0.24 0.07 -0.55 8.37 8.04 3ik7B1 LEU 51 HA -0.21 0.12 0.17 -0.75 4.35 3.68 3ik7B1 LEU 51 HB2 -0.24 0.11 0.14 -0.04 1.64 1.61 3ik7B1 LEU 51 HB3 -0.47 -0.11 0.12 -0.04 1.64 1.13 3ik7B1 LEU 51 HG -1.21 0.01 -0.13 -0.04 1.64 0.27 3ik7B1 LEU 51 HD13 -0.23 0.02 0.04 -0.04 0.93 0.72 3ik7B1 LEU 51 HD23 -0.35 -0.01 0.00 -0.04 0.89 0.50 3ik7B1 PHE 52 H -0.05 0.02 -0.15 -0.55 8.34 7.60 3ik7B1 PHE 52 HA 0.02 0.26 0.82 -0.75 4.62 4.96 3ik7B1 PHE 52 HB2 0.02 -0.06 0.03 -0.04 3.15 3.10 3ik7B1 PHE 52 HB3 0.02 0.04 0.16 -0.04 3.06 3.24 3ik7B1 PHE 52 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 3ik7B1 PHE 52 HE2 0.01 0.00 -0.04 -0.04 7.38 7.31 3ik7B1 PHE 52 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3ik7B1 GLN 53 H 0.06 0.41 -0.41 -0.55 8.47 7.98 3ik7B1 GLN 53 HA 0.07 0.04 0.23 -0.75 4.36 3.94 3ik7B1 GLN 53 HB2 0.10 0.18 -0.16 -0.04 2.15 2.23 3ik7B1 GLN 53 HB3 0.09 -0.03 0.14 -0.04 2.02 2.17 3ik7B1 GLN 53 HG2 0.07 0.01 -0.21 -0.04 2.40 2.23 3ik7B1 GLN 53 HG3 0.06 -0.02 -0.08 -0.04 2.39 2.31 3ik7B1 GLN 53 HE21 0.02 0.11 -0.02 -0.04 6.97 7.05 3ik7B1 GLN 53 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.62 3ik7B1 GLN 54 H 0.12 -0.04 -0.38 -0.55 8.47 7.62 3ik7B1 GLN 54 HA 0.11 0.21 0.93 -0.75 4.36 4.86 3ik7B1 GLN 54 HB2 0.12 -0.15 -0.12 -0.04 2.15 1.97 3ik7B1 GLN 54 HB3 0.06 0.16 -0.00 -0.04 2.02 2.20 3ik7B1 GLN 54 HG2 0.04 0.03 -0.05 -0.04 2.40 2.38 3ik7B1 GLN 54 HG3 0.09 0.18 -0.30 -0.04 2.39 2.33 3ik7B1 GLN 54 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 3ik7B1 GLN 54 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 3ik7B1 VAL 55 H 0.14 0.17 0.12 -0.55 8.24 8.12 3ik7B1 VAL 55 HA 0.16 0.23 0.34 -0.75 4.13 4.11 3ik7B1 VAL 55 HB 0.37 0.08 0.21 -0.04 2.12 2.75 3ik7B1 VAL 55 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.92 3ik7B1 VAL 55 HG23 0.22 -0.02 -0.01 -0.04 0.95 1.10 3ik7B1 PRO 56 HA 0.30 0.22 0.45 -0.51 4.44 4.91 3ik7B1 PRO 56 HB2 0.02 -0.06 -0.11 -0.04 2.28 2.09 3ik7B1 PRO 56 HB3 -0.04 0.08 -0.02 -0.04 2.02 2.01 3ik7B1 PRO 56 HG2 -0.04 -0.02 -0.04 -0.04 2.03 1.89 3ik7B1 PRO 56 HG3 -0.22 -0.02 -0.03 -0.04 2.03 1.72 3ik7B1 PRO 56 HD2 0.09 -0.00 0.31 -0.04 3.68 4.03 3ik7B1 PRO 56 HD3 0.27 0.12 0.22 -0.04 3.65 4.22 3ik7B1 MET 57 H 0.19 0.46 0.34 -0.55 8.47 8.92 3ik7B1 MET 57 HA 0.06 0.34 0.72 -0.75 4.52 4.89 3ik7B1 MET 57 HB2 0.07 0.05 0.06 -0.04 2.15 2.28 3ik7B1 MET 57 HB3 0.08 -0.06 0.09 -0.04 2.03 2.09 3ik7B1 MET 57 HG2 0.01 0.22 -0.13 -0.04 2.63 2.69 3ik7B1 MET 57 HG3 -0.02 0.09 -0.03 -0.04 2.56 2.56 3ik7B1 MET 57 HE3 -0.34 0.03 -0.10 -0.04 2.10 1.65 3ik7B1 VAL 58 H 0.03 0.67 0.25 -0.55 8.24 8.64 3ik7B1 VAL 58 HA 0.08 0.32 1.06 -0.75 4.13 4.84 3ik7B1 VAL 58 HB -0.00 -0.06 0.03 -0.04 2.12 2.05 3ik7B1 VAL 58 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 3ik7B1 VAL 58 HG23 -0.02 -0.02 -0.26 -0.04 0.95 0.60 3ik7B1 GLU 59 H 0.10 0.68 0.33 -0.55 8.60 9.16 3ik7B1 GLU 59 HA -0.01 0.32 1.00 -0.75 4.29 4.84 3ik7B1 GLU 59 HB2 0.05 -0.06 0.25 -0.04 2.09 2.30 3ik7B1 GLU 59 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.94 3ik7B1 GLU 59 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 3ik7B1 GLU 59 HG3 0.14 -0.02 -0.02 -0.04 2.34 2.40 3ik7B1 ILE 60 H -0.03 0.77 0.27 -0.55 8.25 8.70 3ik7B1 ILE 60 HA 0.03 0.04 0.72 -0.75 4.18 4.22 3ik7B1 ILE 60 HB 0.04 0.04 -0.26 -0.04 1.89 1.66 3ik7B1 ILE 60 HG12 0.19 0.02 -0.23 -0.04 1.49 1.43 3ik7B1 ILE 60 HG13 0.11 -0.06 0.05 -0.04 1.21 1.28 3ik7B1 ILE 60 HG23 -0.08 0.03 -0.11 -0.04 0.93 0.73 3ik7B1 ILE 60 HD13 0.21 0.01 -0.07 -0.04 0.88 0.99 3ik7B1 ASP 61 H 0.05 0.14 0.11 -0.55 8.40 8.15 3ik7B1 ASP 61 HA 0.04 0.06 0.35 -0.75 4.63 4.32 3ik7B1 ASP 61 HB2 0.08 0.10 -0.23 -0.04 2.71 2.62 3ik7B1 ASP 61 HB3 0.08 0.04 0.19 -0.04 2.70 2.97 3ik7B1 GLY 62 H 0.00 0.02 -0.30 -0.55 8.43 7.61 3ik7B1 GLY 62 HA2 -0.01 0.00 0.23 -0.51 4.01 3.72 3ik7B1 GLY 62 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 3ik7B1 MET 63 H -0.05 0.44 -0.30 -0.55 8.47 8.01 3ik7B1 MET 63 HA -0.06 0.17 0.86 -0.75 4.52 4.74 3ik7B1 MET 63 HB2 -0.16 0.05 0.00 -0.04 2.15 2.00 3ik7B1 MET 63 HB3 -0.11 -0.08 0.02 -0.04 2.03 1.82 3ik7B1 MET 63 HG2 -0.06 0.02 -0.15 -0.04 2.63 2.40 3ik7B1 MET 63 HG3 -0.06 0.20 -0.21 -0.04 2.56 2.44 3ik7B1 MET 63 HE3 -0.39 0.02 -0.04 -0.04 2.10 1.65 3ik7B1 LYS 64 H -0.07 0.19 0.08 -0.55 8.42 8.06 3ik7B1 LYS 64 HA -0.05 0.18 0.88 -0.75 4.32 4.58 3ik7B1 LYS 64 HB2 -0.06 -0.02 0.20 -0.04 1.87 1.95 3ik7B1 LYS 64 HB3 -0.07 0.14 0.11 -0.04 1.79 1.94 3ik7B1 LYS 64 HG2 -0.12 -0.01 -0.09 -0.04 1.46 1.20 3ik7B1 LYS 64 HG3 -0.09 -0.06 -0.23 -0.04 1.46 1.04 3ik7B1 LYS 64 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 3ik7B1 LYS 64 HD3 -0.16 0.10 0.07 -0.04 1.68 1.65 3ik7B1 LYS 64 HE2 -0.85 0.02 -0.05 -0.04 2.99 2.07 3ik7B1 LYS 64 HE3 -0.48 -0.03 -0.06 -0.04 2.99 2.38 3ik7B1 LEU 65 H -0.05 0.73 0.28 -0.55 8.37 8.78 3ik7B1 LEU 65 HA -0.06 0.07 0.48 -0.75 4.35 4.08 3ik7B1 LEU 65 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.60 3ik7B1 LEU 65 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 3ik7B1 LEU 65 HG -0.20 0.05 -0.07 -0.04 1.64 1.38 3ik7B1 LEU 65 HD13 -0.48 0.00 -0.05 -0.04 0.93 0.36 3ik7B1 LEU 65 HD23 -0.20 -0.00 -0.12 -0.04 0.89 0.52 3ik7B1 VAL 66 H -0.01 0.20 0.27 -0.55 8.24 8.15 3ik7B1 VAL 66 HA 0.04 0.32 0.85 -0.75 4.13 4.58 3ik7B1 VAL 66 HB 0.09 -0.02 0.15 -0.04 2.12 2.30 3ik7B1 VAL 66 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 3ik7B1 VAL 66 HG23 0.03 -0.04 -0.04 -0.04 0.95 0.86 3ik7B1 GLN 67 H 0.07 0.28 0.04 -0.55 8.47 8.32 3ik7B1 GLN 67 HA 0.06 0.03 0.39 -0.75 4.36 4.08 3ik7B1 GLN 67 HB2 0.08 0.20 0.32 -0.04 2.15 2.71 3ik7B1 GLN 67 HB3 0.05 -0.09 0.10 -0.04 2.02 2.04 3ik7B1 GLN 67 HG2 0.22 -0.05 -0.23 -0.04 2.40 2.30 3ik7B1 GLN 67 HG3 0.19 0.05 -0.06 -0.04 2.39 2.54 3ik7B1 GLN 67 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.95 3ik7B1 GLN 67 HE22 0.27 -0.01 -0.04 -0.04 7.69 7.88 3ik7B1 THR 68 H 0.01 0.21 0.11 -0.55 8.28 8.06 3ik7B1 THR 68 HA -0.03 0.10 0.21 -0.75 4.39 3.91 3ik7B1 THR 68 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 3ik7B1 THR 68 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.07 3ik7B1 ARG 69 H -0.05 0.10 -0.14 -0.55 8.46 7.82 3ik7B1 ARG 69 HA -0.23 0.09 0.34 -0.75 4.34 3.79 3ik7B1 ARG 69 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.82 3ik7B1 ARG 69 HB3 -0.20 0.05 -0.04 -0.04 1.80 1.57 3ik7B1 ARG 69 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.62 3ik7B1 ARG 69 HG3 -0.04 -0.07 0.02 -0.04 1.67 1.54 3ik7B1 ARG 69 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 3ik7B1 ARG 69 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 3ik7B1 SER 70 H -0.05 0.11 -0.24 -0.55 8.46 7.74 3ik7B1 SER 70 HA 0.07 0.03 0.45 -0.75 4.49 4.28 3ik7B1 SER 70 HB2 0.04 0.35 0.15 -0.04 3.95 4.45 3ik7B1 SER 70 HB3 0.08 -0.01 0.05 -0.04 3.93 4.01 3ik7B1 ILE 71 H -0.03 0.55 -0.26 -0.55 8.25 7.96 3ik7B1 ILE 71 HA 0.05 0.05 0.38 -0.75 4.18 3.90 3ik7B1 ILE 71 HB -0.03 0.10 0.01 -0.04 1.89 1.93 3ik7B1 ILE 71 HG12 -0.01 -0.04 -0.24 -0.04 1.49 1.16 3ik7B1 ILE 71 HG13 0.00 0.22 -0.36 -0.04 1.21 1.03 3ik7B1 ILE 71 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3ik7B1 ILE 71 HD13 0.00 -0.02 -0.46 -0.04 0.88 0.37 3ik7B1 LEU 72 H -0.09 0.53 -0.14 -0.55 8.37 8.13 3ik7B1 LEU 72 HA -0.03 0.03 0.33 -0.75 4.35 3.93 3ik7B1 LEU 72 HB2 -0.21 0.09 0.09 -0.04 1.64 1.57 3ik7B1 LEU 72 HB3 -0.11 -0.06 -0.05 -0.04 1.64 1.39 3ik7B1 LEU 72 HG -0.09 0.26 0.00 -0.04 1.64 1.77 3ik7B1 LEU 72 HD13 -0.09 -0.03 -0.09 -0.04 0.93 0.67 3ik7B1 LEU 72 HD23 -0.06 -0.04 -0.23 -0.04 0.89 0.52 3ik7B1 HIS 73 H -0.15 0.51 -0.23 -0.55 8.41 7.99 3ik7B1 HIS 73 HA 0.10 -0.02 0.39 -0.75 4.63 4.35 3ik7B1 HIS 73 HB2 0.17 0.09 0.11 -0.04 3.26 3.59 3ik7B1 HIS 73 HB3 0.32 -0.04 -0.03 -0.04 3.20 3.41 3ik7B1 HIS 73 HD2 -0.01 -0.06 -0.07 -0.04 6.97 6.78 3ik7B1 HIS 73 HE1 0.10 -0.05 -0.10 -0.04 7.75 7.65 3ik7B1 TYR 74 H 0.27 0.58 -0.21 -0.55 8.29 8.38 3ik7B1 TYR 74 HA 0.11 0.01 0.41 -0.75 4.56 4.33 3ik7B1 TYR 74 HB2 0.06 0.02 0.10 -0.04 3.06 3.20 3ik7B1 TYR 74 HB3 0.04 0.12 0.14 -0.04 2.98 3.23 3ik7B1 TYR 74 HD2 0.04 -0.00 -0.12 -0.04 7.15 7.02 3ik7B1 TYR 74 HE2 0.02 -0.01 -0.09 -0.04 6.85 6.72 3ik7B1 ILE 75 H 0.16 0.53 -0.15 -0.55 8.25 8.24 3ik7B1 ILE 75 HA 0.04 0.06 0.33 -0.75 4.18 3.85 3ik7B1 ILE 75 HB 0.04 0.03 0.08 -0.04 1.89 2.00 3ik7B1 ILE 75 HG12 0.15 -0.01 -0.05 -0.04 1.49 1.54 3ik7B1 ILE 75 HG13 0.21 0.06 0.01 -0.04 1.21 1.45 3ik7B1 ILE 75 HG23 0.05 -0.00 -0.24 -0.04 0.93 0.70 3ik7B1 ILE 75 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 3ik7B1 ALA 76 H 0.03 0.56 -0.19 -0.55 8.40 8.27 3ik7B1 ALA 76 HA 0.02 0.04 0.25 -0.75 4.34 3.90 3ik7B1 ALA 76 HB3 -0.10 0.01 -0.06 -0.04 1.41 1.21 3ik7B1 ASP 77 H 0.10 0.56 -0.26 -0.55 8.40 8.25 3ik7B1 ASP 77 HA 0.08 -0.05 0.49 -0.75 4.63 4.39 3ik7B1 ASP 77 HB2 -0.01 0.17 0.13 -0.04 2.71 2.96 3ik7B1 ASP 77 HB3 -0.06 -0.01 -0.03 -0.04 2.70 2.55 3ik7B1 LYS 78 H -0.19 0.43 -0.34 -0.55 8.42 7.77 3ik7B1 LYS 78 HA -0.27 0.05 0.62 -0.75 4.32 3.98 3ik7B1 LYS 78 HB2 -0.33 0.12 0.11 -0.04 1.87 1.73 3ik7B1 LYS 78 HB3 -0.52 -0.05 0.08 -0.04 1.79 1.26 3ik7B1 LYS 78 HG2 -0.89 0.24 0.03 -0.04 1.46 0.79 3ik7B1 LYS 78 HG3 -0.62 -0.08 -0.04 -0.04 1.46 0.68 3ik7B1 LYS 78 HD2 -0.28 0.01 -0.02 -0.04 1.69 1.36 3ik7B1 LYS 78 HD3 -0.38 -0.04 -0.03 -0.04 1.68 1.19 3ik7B1 LYS 78 HE2 -0.08 -0.03 0.00 -0.04 2.99 2.84 3ik7B1 LYS 78 HE3 -0.21 0.03 0.06 -0.04 2.99 2.83 3ik7B1 HIS 79 H -0.02 0.23 -0.39 -0.55 8.41 7.68 3ik7B1 HIS 79 HA -0.03 0.19 0.82 -0.75 4.63 4.85 3ik7B1 HIS 79 HB2 -0.04 0.01 0.02 -0.04 3.26 3.21 3ik7B1 HIS 79 HB3 -0.03 0.01 0.17 -0.04 3.20 3.30 3ik7B1 HIS 79 HD2 -0.02 0.02 0.01 -0.04 6.97 6.93 3ik7B1 HIS 79 HE1 -0.00 -0.07 -0.06 -0.04 7.75 7.57 3ik7B1 ASN 80 H -0.01 0.21 -0.16 -0.55 8.53 8.02 3ik7B1 ASN 80 HA 0.01 -0.02 0.32 -0.75 4.76 4.32 3ik7B1 ASN 80 HB2 -0.01 0.01 -0.06 -0.04 2.88 2.78 3ik7B1 ASN 80 HB3 0.00 0.15 -0.16 -0.04 2.79 2.74 3ik7B1 ASN 80 HD21 -0.03 -0.06 0.03 -0.04 7.03 6.93 3ik7B1 ASN 80 HD22 -0.03 0.06 0.07 -0.04 7.74 7.79 3ik7B1 LEU 81 H 0.04 0.64 -0.10 -0.55 8.37 8.40 3ik7B1 LEU 81 HA -0.02 0.40 1.04 -0.75 4.35 5.02 3ik7B1 LEU 81 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.60 3ik7B1 LEU 81 HB3 -0.06 -0.28 0.09 -0.04 1.64 1.35 3ik7B1 LEU 81 HG 0.01 0.37 -0.24 -0.04 1.64 1.75 3ik7B1 LEU 81 HD13 -0.03 -0.02 -0.14 -0.04 0.93 0.70 3ik7B1 LEU 81 HD23 -0.04 0.05 -0.21 -0.04 0.89 0.64 3ik7B1 PHE 82 H 0.13 0.25 -0.21 -0.55 8.34 7.95 3ik7B1 PHE 82 HA -0.01 0.06 0.83 -0.75 4.62 4.75 3ik7B1 PHE 82 HB2 -0.01 -0.01 -0.29 -0.04 3.15 2.79 3ik7B1 PHE 82 HB3 -0.03 0.07 0.04 -0.04 3.06 3.10 3ik7B1 PHE 82 HD2 -0.01 0.03 0.02 -0.04 7.28 7.28 3ik7B1 PHE 82 HE2 -0.08 0.03 0.02 -0.04 7.38 7.30 3ik7B1 PHE 82 HZ -0.26 -0.01 -0.03 -0.04 7.32 6.98 3ik7B1 GLY 83 H 0.07 0.18 -0.25 -0.55 8.43 7.89 3ik7B1 GLY 83 HA2 0.03 0.11 0.21 -0.51 4.01 3.85 3ik7B1 GLY 83 HA3 0.06 -0.06 0.28 -0.51 4.01 3.78 3ik7B1 LYS 84 H 0.01 0.01 0.15 -0.55 8.42 8.03 3ik7B1 LYS 84 HA -0.01 0.29 0.76 -0.75 4.32 4.60 3ik7B1 LYS 84 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.82 3ik7B1 LYS 84 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 3ik7B1 LYS 84 HG2 -0.01 -0.12 -0.14 -0.04 1.46 1.16 3ik7B1 LYS 84 HG3 -0.01 0.05 -0.01 -0.04 1.46 1.45 3ik7B1 LYS 84 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 3ik7B1 LYS 84 HD3 -0.01 0.06 -0.18 -0.04 1.68 1.51 3ik7B1 LYS 84 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 3ik7B1 LYS 84 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3ik7B1 ASN 85 H -0.02 0.10 0.11 -0.55 8.53 8.18 3ik7B1 ASN 85 HA -0.04 0.25 0.62 -0.75 4.76 4.83 3ik7B1 ASN 85 HB2 -0.02 -0.07 0.15 -0.04 2.88 2.90 3ik7B1 ASN 85 HB3 -0.02 0.27 -0.12 -0.04 2.79 2.89 3ik7B1 ASN 85 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.99 3ik7B1 ASN 85 HD22 -0.01 0.17 -0.13 -0.04 7.74 7.74 3ik7B1 LEU 86 H -0.04 0.25 0.16 -0.55 8.37 8.19 3ik7B1 LEU 86 HA -0.09 0.12 0.36 -0.75 4.35 3.99 3ik7B1 LEU 86 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 3ik7B1 LEU 86 HB3 -0.04 -0.00 0.11 -0.04 1.64 1.67 3ik7B1 LEU 86 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 3ik7B1 LEU 86 HD13 -0.09 -0.00 0.05 -0.04 0.93 0.85 3ik7B1 LEU 86 HD23 -0.04 0.02 0.00 -0.04 0.89 0.83 3ik7B1 LYS 87 H -0.03 0.10 -0.15 -0.55 8.42 7.79 3ik7B1 LYS 87 HA -0.02 0.12 0.38 -0.75 4.32 4.04 3ik7B1 LYS 87 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.85 3ik7B1 LYS 87 HB3 -0.00 0.07 0.03 -0.04 1.79 1.85 3ik7B1 LYS 87 HG2 -0.01 -0.07 0.06 -0.04 1.46 1.40 3ik7B1 LYS 87 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 3ik7B1 LYS 87 HD2 -0.01 0.06 0.01 -0.04 1.69 1.72 3ik7B1 LYS 87 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 3ik7B1 LYS 87 HE2 -0.02 -0.15 -0.13 -0.04 2.99 2.65 3ik7B1 LYS 87 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 3ik7B1 GLU 88 H -0.01 0.06 -0.18 -0.55 8.60 7.92 3ik7B1 GLU 88 HA 0.01 0.08 0.41 -0.75 4.29 4.03 3ik7B1 GLU 88 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 3ik7B1 GLU 88 HB3 0.04 0.03 -0.04 -0.04 1.99 1.97 3ik7B1 GLU 88 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3ik7B1 GLU 88 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3ik7B1 ARG 89 H -0.03 0.53 -0.06 -0.55 8.46 8.35 3ik7B1 ARG 89 HA 0.14 0.06 0.41 -0.75 4.34 4.20 3ik7B1 ARG 89 HB2 -0.16 0.12 0.06 -0.04 1.90 1.88 3ik7B1 ARG 89 HB3 -0.16 0.01 0.11 -0.04 1.80 1.72 3ik7B1 ARG 89 HG2 -0.55 -0.07 -0.14 -0.04 1.67 0.86 3ik7B1 ARG 89 HG3 -1.10 0.08 0.05 -0.04 1.67 0.65 3ik7B1 ARG 89 HD2 -0.37 0.02 -0.07 -0.04 3.22 2.76 3ik7B1 ARG 89 HD3 -0.32 -0.03 -0.05 -0.04 3.22 2.77 3ik7B1 THR 90 H -0.06 0.62 -0.11 -0.55 8.28 8.19 3ik7B1 THR 90 HA -0.04 0.01 0.41 -0.75 4.39 4.01 3ik7B1 THR 90 HB -0.05 0.11 0.15 -0.04 4.32 4.49 3ik7B1 THR 90 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 3ik7B1 LEU 91 H -0.08 0.41 -0.15 -0.55 8.37 8.00 3ik7B1 LEU 91 HA -0.35 0.03 0.44 -0.75 4.35 3.72 3ik7B1 LEU 91 HB2 -0.12 0.06 0.17 -0.04 1.64 1.71 3ik7B1 LEU 91 HB3 -0.47 -0.03 -0.02 -0.04 1.64 1.08 3ik7B1 LEU 91 HG -0.06 0.16 0.10 -0.04 1.64 1.81 3ik7B1 LEU 91 HD13 0.06 -0.02 0.00 -0.04 0.93 0.93 3ik7B1 LEU 91 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 3ik7B1 ILE 92 H -0.05 0.66 -0.04 -0.55 8.25 8.27 3ik7B1 ILE 92 HA -0.00 -0.07 0.43 -0.75 4.18 3.78 3ik7B1 ILE 92 HB 0.25 0.20 0.15 -0.04 1.89 2.45 3ik7B1 ILE 92 HG12 0.07 -0.19 0.03 -0.04 1.49 1.36 3ik7B1 ILE 92 HG13 0.06 0.06 0.03 -0.04 1.21 1.32 3ik7B1 ILE 92 HG23 -0.11 -0.04 -0.06 -0.04 0.93 0.67 3ik7B1 ILE 92 HD13 0.13 0.02 -0.34 -0.04 0.88 0.66 3ik7B1 ASP 93 H 0.13 0.69 -0.18 -0.55 8.40 8.49 3ik7B1 ASP 93 HA 0.17 -0.03 0.38 -0.75 4.63 4.39 3ik7B1 ASP 93 HB2 0.20 0.10 0.10 -0.04 2.71 3.07 3ik7B1 ASP 93 HB3 0.05 0.12 0.19 -0.04 2.70 3.02 3ik7B1 MET 94 H -0.03 0.66 0.01 -0.55 8.47 8.57 3ik7B1 MET 94 HA 0.08 -0.00 0.48 -0.75 4.52 4.33 3ik7B1 MET 94 HB2 -0.09 0.12 0.20 -0.04 2.15 2.34 3ik7B1 MET 94 HB3 0.09 -0.03 0.02 -0.04 2.03 2.07 3ik7B1 MET 94 HG2 0.03 -0.05 0.05 -0.04 2.63 2.63 3ik7B1 MET 94 HG3 -0.01 0.13 0.09 -0.04 2.56 2.73 3ik7B1 MET 94 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 3ik7B1 TYR 95 H -0.04 0.65 -0.10 -0.55 8.29 8.24 3ik7B1 TYR 95 HA 0.27 0.03 0.42 -0.75 4.56 4.52 3ik7B1 TYR 95 HB2 0.11 0.02 0.11 -0.04 3.06 3.26 3ik7B1 TYR 95 HB3 0.23 -0.05 0.00 -0.04 2.98 3.12 3ik7B1 TYR 95 HD2 0.15 -0.10 -0.10 -0.04 7.15 7.07 3ik7B1 TYR 95 HE2 0.10 0.01 -0.10 -0.04 6.85 6.82 3ik7B1 VAL 96 H 0.15 0.65 -0.10 -0.55 8.24 8.38 3ik7B1 VAL 96 HA 0.04 -0.00 0.48 -0.75 4.13 3.90 3ik7B1 VAL 96 HB 0.07 0.14 0.15 -0.04 2.12 2.44 3ik7B1 VAL 96 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 3ik7B1 VAL 96 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.78 3ik7B1 GLU 97 H 0.12 0.66 -0.08 -0.55 8.60 8.75 3ik7B1 GLU 97 HA 0.06 -0.02 0.39 -0.75 4.29 3.97 3ik7B1 GLU 97 HB2 0.10 0.10 0.19 -0.04 2.09 2.45 3ik7B1 GLU 97 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.99 3ik7B1 GLU 97 HG2 0.13 0.15 0.06 -0.04 2.34 2.64 3ik7B1 GLU 97 HG3 0.09 -0.03 -0.01 -0.04 2.34 2.35 3ik7B1 GLY 98 H 0.17 0.71 -0.06 -0.55 8.43 8.70 3ik7B1 GLY 98 HA2 0.20 0.01 0.46 -0.51 4.01 4.17 3ik7B1 GLY 98 HA3 0.28 0.09 0.30 -0.51 4.01 4.17 3ik7B1 THR 99 H 0.12 0.57 -0.18 -0.55 8.28 8.24 3ik7B1 THR 99 HA -0.21 0.00 0.35 -0.75 4.39 3.78 3ik7B1 THR 99 HB -0.03 0.05 0.11 -0.04 4.32 4.40 3ik7B1 THR 99 HG23 -0.11 -0.03 -0.12 -0.04 1.22 0.92 3ik7B1 LEU 100 H -0.01 0.64 -0.17 -0.55 8.37 8.28 3ik7B1 LEU 100 HA -0.06 -0.03 0.49 -0.75 4.35 3.99 3ik7B1 LEU 100 HB2 0.00 0.15 0.15 -0.04 1.64 1.90 3ik7B1 LEU 100 HB3 -0.02 -0.07 0.04 -0.04 1.64 1.55 3ik7B1 LEU 100 HG -0.03 0.13 0.04 -0.04 1.64 1.74 3ik7B1 LEU 100 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.76 3ik7B1 LEU 100 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 3ik7B1 ASP 101 H -0.03 0.45 -0.30 -0.55 8.40 7.97 3ik7B1 ASP 101 HA -0.00 0.01 0.50 -0.75 4.63 4.39 3ik7B1 ASP 101 HB2 0.06 0.23 0.15 -0.04 2.71 3.11 3ik7B1 ASP 101 HB3 0.07 -0.05 0.03 -0.04 2.70 2.71 3ik7B1 LEU 102 H -0.31 0.33 -0.25 -0.55 8.37 7.59 3ik7B1 LEU 102 HA -0.15 0.07 0.63 -0.75 4.35 4.15 3ik7B1 LEU 102 HB2 -0.93 -0.00 0.07 -0.04 1.64 0.73 3ik7B1 LEU 102 HB3 -0.38 0.13 0.20 -0.04 1.64 1.54 3ik7B1 LEU 102 HG -0.17 -0.00 -0.14 -0.04 1.64 1.28 3ik7B1 LEU 102 HD13 -0.11 0.00 0.04 -0.04 0.93 0.82 3ik7B1 LEU 102 HD23 -0.29 -0.01 -0.03 -0.04 0.89 0.52 3ik7B1 LEU 103 H -0.13 0.66 0.12 -0.55 8.37 8.48 3ik7B1 LEU 103 HA -0.06 0.02 0.35 -0.75 4.35 3.90 3ik7B1 LEU 103 HB2 -0.09 0.05 0.11 -0.04 1.64 1.66 3ik7B1 LEU 103 HB3 -0.06 0.05 0.13 -0.04 1.64 1.72 3ik7B1 LEU 103 HG -0.02 -0.04 -0.10 -0.04 1.64 1.44 3ik7B1 LEU 103 HD13 -0.05 -0.00 -0.00 -0.04 0.93 0.83 3ik7B1 LEU 103 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3ik7B1 GLU 104 H -0.04 0.51 -0.46 -0.55 8.60 8.06 3ik7B1 GLU 104 HA 0.02 -0.05 0.36 -0.75 4.29 3.86 3ik7B1 GLU 104 HB2 -0.00 0.11 0.13 -0.04 2.09 2.30 3ik7B1 GLU 104 HB3 0.00 0.19 0.04 -0.04 1.99 2.19 3ik7B1 GLU 104 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 3ik7B1 GLU 104 HG3 0.03 -0.04 -0.08 -0.04 2.34 2.22 3ik7B1 LEU 105 H -0.01 0.59 -0.35 -0.55 8.37 8.04 3ik7B1 LEU 105 HA 0.04 0.02 0.39 -0.75 4.35 4.04 3ik7B1 LEU 105 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 3ik7B1 LEU 105 HB3 0.03 -0.03 0.06 -0.04 1.64 1.66 3ik7B1 LEU 105 HG -0.01 0.18 0.15 -0.04 1.64 1.93 3ik7B1 LEU 105 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3ik7B1 LEU 105 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.81 3ik7B1 LEU 106 H -0.01 0.30 -0.12 -0.55 8.37 8.00 3ik7B1 LEU 106 HA -0.00 0.06 0.57 -0.75 4.35 4.23 3ik7B1 LEU 106 HB2 -0.02 0.12 0.16 -0.04 1.64 1.87 3ik7B1 LEU 106 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 3ik7B1 LEU 106 HG -0.04 -0.01 -0.05 -0.04 1.64 1.49 3ik7B1 LEU 106 HD13 -0.09 0.01 -0.06 -0.04 0.93 0.75 3ik7B1 LEU 106 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 3ik7B1 ILE 107 H 0.04 0.45 -0.11 -0.55 8.25 8.07 3ik7B1 ILE 107 HA 0.10 0.00 0.43 -0.75 4.18 3.95 3ik7B1 ILE 107 HB 0.06 0.07 0.10 -0.04 1.89 2.08 3ik7B1 ILE 107 HG12 0.08 0.03 -0.18 -0.04 1.49 1.38 3ik7B1 ILE 107 HG13 0.04 0.03 -0.07 -0.04 1.21 1.17 3ik7B1 ILE 107 HG23 0.13 -0.04 -0.15 -0.04 0.93 0.83 3ik7B1 ILE 107 HD13 0.02 -0.04 -0.15 -0.04 0.88 0.68 3ik7B1 MET 108 H 0.09 0.45 -0.22 -0.55 8.47 8.24 3ik7B1 MET 108 HA 0.27 0.09 0.58 -0.75 4.52 4.71 3ik7B1 MET 108 HB2 0.09 0.08 0.06 -0.04 2.15 2.33 3ik7B1 MET 108 HB3 0.11 -0.06 0.00 -0.04 2.03 2.05 3ik7B1 MET 108 HG2 0.07 0.11 0.01 -0.04 2.63 2.78 3ik7B1 MET 108 HG3 0.07 -0.04 -0.02 -0.04 2.56 2.52 3ik7B1 MET 108 HE3 0.07 -0.01 -0.02 -0.04 2.10 2.11 3ik7B1 HIS 109 H 0.14 0.32 -0.25 -0.55 8.41 8.07 3ik7B1 HIS 109 HA -0.00 -0.06 0.33 -0.75 4.63 4.14 3ik7B1 HIS 109 HB2 -0.01 0.15 0.22 -0.04 3.26 3.57 3ik7B1 HIS 109 HB3 -0.05 0.14 0.13 -0.04 3.20 3.39 3ik7B1 HIS 109 HD2 -0.00 -0.03 0.04 -0.04 6.97 6.94 3ik7B1 HIS 109 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.62 3ik7B1 PRO 110 HA -0.22 0.04 0.30 -0.51 4.44 4.05 3ik7B1 PRO 110 HB2 -1.45 0.01 -0.09 -0.04 2.28 0.71 3ik7B1 PRO 110 HB3 -0.32 -0.03 0.07 -0.04 2.02 1.70 3ik7B1 PRO 110 HG2 -0.23 -0.02 0.03 -0.04 2.03 1.77 3ik7B1 PRO 110 HG3 -0.08 0.01 0.07 -0.04 2.03 2.00 3ik7B1 PRO 110 HD2 -0.21 0.22 -0.48 -0.04 3.68 3.17 3ik7B1 PRO 110 HD3 0.03 0.30 -0.10 -0.04 3.65 3.84 3ik7B1 PHE 111 H -0.20 0.57 -0.50 -0.55 8.34 7.65 3ik7B1 PHE 111 HA 0.03 0.11 0.68 -0.75 4.62 4.69 3ik7B1 PHE 111 HB2 -0.02 0.09 0.04 -0.04 3.15 3.22 3ik7B1 PHE 111 HB3 -0.04 -0.06 0.11 -0.04 3.06 3.04 3ik7B1 PHE 111 HD2 -0.27 0.06 -0.03 -0.04 7.28 7.00 3ik7B1 PHE 111 HE2 -0.16 0.01 -0.00 -0.04 7.38 7.18 3ik7B1 PHE 111 HZ -0.06 -0.08 -0.06 -0.04 7.32 7.08 3ik7B1 LEU 112 H -0.07 0.52 -0.08 -0.55 8.37 8.20 3ik7B1 LEU 112 HA 0.06 0.05 0.77 -0.75 4.35 4.47 3ik7B1 LEU 112 HB2 -0.11 0.09 0.00 -0.04 1.64 1.59 3ik7B1 LEU 112 HB3 -0.01 -0.14 -0.03 -0.04 1.64 1.42 3ik7B1 LEU 112 HG 0.03 0.14 -0.19 -0.04 1.64 1.58 3ik7B1 LEU 112 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3ik7B1 LEU 112 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 3ik7B1 LYS 113 H 0.03 0.09 0.14 -0.55 8.42 8.12 3ik7B1 LYS 113 HA 0.02 0.17 0.53 -0.75 4.32 4.29 3ik7B1 LYS 113 HB2 0.01 -0.08 0.14 -0.04 1.87 1.90 3ik7B1 LYS 113 HB3 0.01 -0.08 0.06 -0.04 1.79 1.74 3ik7B1 LYS 113 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 3ik7B1 LYS 113 HG3 0.03 0.09 0.10 -0.04 1.46 1.64 3ik7B1 LYS 113 HD2 0.03 0.07 0.06 -0.04 1.69 1.80 3ik7B1 LYS 113 HD3 0.03 -0.01 0.12 -0.04 1.68 1.77 3ik7B1 LYS 113 HE2 0.02 -0.08 0.05 -0.04 2.99 2.94 3ik7B1 LYS 113 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 3ik7B1 PRO 114 HA -0.03 0.16 0.34 -0.51 4.44 4.39 3ik7B1 PRO 114 HB2 0.00 -0.01 0.05 -0.04 2.28 2.28 3ik7B1 PRO 114 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 3ik7B1 PRO 114 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 3ik7B1 PRO 114 HG3 0.00 0.12 0.12 -0.04 2.03 2.23 3ik7B1 PRO 114 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 3ik7B1 PRO 114 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 3ik7B1 ASP 115 H 0.00 0.12 -0.13 -0.55 8.40 7.85 3ik7B1 ASP 115 HA 0.01 0.09 0.47 -0.75 4.63 4.44 3ik7B1 ASP 115 HB2 0.01 0.03 0.11 -0.04 2.71 2.81 3ik7B1 ASP 115 HB3 0.01 -0.05 0.08 -0.04 2.70 2.69 3ik7B1 ASP 116 H 0.00 0.08 -0.23 -0.55 8.40 7.71 3ik7B1 ASP 116 HA 0.01 0.02 0.41 -0.75 4.63 4.32 3ik7B1 ASP 116 HB2 0.00 0.07 0.08 -0.04 2.71 2.83 3ik7B1 ASP 116 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 3ik7B1 GLN 117 H -0.04 0.51 -0.26 -0.55 8.47 8.14 3ik7B1 GLN 117 HA -0.10 0.04 0.44 -0.75 4.36 3.98 3ik7B1 GLN 117 HB2 -0.07 0.07 0.11 -0.04 2.15 2.23 3ik7B1 GLN 117 HB3 -0.16 -0.04 -0.03 -0.04 2.02 1.76 3ik7B1 GLN 117 HG2 -0.54 0.10 0.04 -0.04 2.40 1.95 3ik7B1 GLN 117 HG3 -0.16 0.15 -0.34 -0.04 2.39 2.00 3ik7B1 GLN 117 HE21 -0.16 -0.09 -0.02 -0.04 6.97 6.66 3ik7B1 GLN 117 HE22 -0.34 0.28 0.04 -0.04 7.69 7.62 3ik7B1 GLN 118 H 0.03 0.46 -0.16 -0.55 8.47 8.26 3ik7B1 GLN 118 HA 0.07 0.05 0.49 -0.75 4.36 4.22 3ik7B1 GLN 118 HB2 0.03 0.10 0.19 -0.04 2.15 2.43 3ik7B1 GLN 118 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 3ik7B1 GLN 118 HG2 0.03 0.21 0.14 -0.04 2.40 2.74 3ik7B1 GLN 118 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 3ik7B1 GLN 118 HE21 0.03 0.01 0.01 -0.04 6.97 6.99 3ik7B1 GLN 118 HE22 0.02 -0.03 0.01 -0.04 7.69 7.66 3ik7B1 LYS 119 H 0.03 0.42 -0.01 -0.55 8.42 8.31 3ik7B1 LYS 119 HA 0.03 -0.00 0.50 -0.75 4.32 4.10 3ik7B1 LYS 119 HB2 0.02 0.07 0.19 -0.04 1.87 2.11 3ik7B1 LYS 119 HB3 0.03 0.00 -0.02 -0.04 1.79 1.75 3ik7B1 LYS 119 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 3ik7B1 LYS 119 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 3ik7B1 LYS 119 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3ik7B1 LYS 119 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3ik7B1 LYS 119 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3ik7B1 LYS 119 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 3ik7B1 GLU 120 H 0.06 0.47 -0.40 -0.55 8.60 8.18 3ik7B1 GLU 120 HA 0.05 -0.04 0.37 -0.75 4.29 3.92 3ik7B1 GLU 120 HB2 0.07 0.08 0.10 -0.04 2.09 2.30 3ik7B1 GLU 120 HB3 0.20 0.15 0.12 -0.04 1.99 2.42 3ik7B1 GLU 120 HG2 0.11 0.05 0.02 -0.04 2.34 2.48 3ik7B1 GLU 120 HG3 0.09 -0.03 -0.03 -0.04 2.34 2.33 3ik7B1 VAL 121 H 0.09 0.48 -0.06 -0.55 8.24 8.21 3ik7B1 VAL 121 HA -0.00 0.03 0.59 -0.75 4.13 3.99 3ik7B1 VAL 121 HB 0.04 0.10 0.18 -0.04 2.12 2.41 3ik7B1 VAL 121 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3ik7B1 VAL 121 HG23 -0.00 0.05 0.07 -0.04 0.95 1.02 3ik7B1 VAL 122 H 0.03 0.42 -0.21 -0.55 8.24 7.94 3ik7B1 VAL 122 HA 0.02 0.03 0.49 -0.75 4.13 3.91 3ik7B1 VAL 122 HB 0.02 0.18 0.21 -0.04 2.12 2.49 3ik7B1 VAL 122 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3ik7B1 VAL 122 HG23 0.02 0.03 0.05 -0.04 0.95 1.01 3ik7B1 ASN 123 H 0.02 0.61 0.07 -0.55 8.53 8.68 3ik7B1 ASN 123 HA 0.01 -0.03 0.49 -0.75 4.76 4.48 3ik7B1 ASN 123 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 3ik7B1 ASN 123 HB3 0.03 0.12 0.17 -0.04 2.79 3.07 3ik7B1 ASN 123 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.96 3ik7B1 ASN 123 HD22 0.03 0.05 -0.01 -0.04 7.74 7.76 3ik7B1 MET 124 H 0.01 0.67 -0.24 -0.55 8.47 8.36 3ik7B1 MET 124 HA -0.02 -0.03 0.44 -0.75 4.52 4.15 3ik7B1 MET 124 HB2 -0.02 0.19 0.19 -0.04 2.15 2.47 3ik7B1 MET 124 HB3 -0.05 -0.07 -0.04 -0.04 2.03 1.83 3ik7B1 MET 124 HG2 -0.03 -0.10 0.01 -0.04 2.63 2.47 3ik7B1 MET 124 HG3 0.00 0.32 0.07 -0.04 2.56 2.91 3ik7B1 MET 124 HE3 -0.09 -0.01 -0.26 -0.04 2.10 1.70 3ik7B1 ALA 125 H -0.01 0.58 -0.10 -0.55 8.40 8.33 3ik7B1 ALA 125 HA -0.02 -0.00 0.51 -0.75 4.34 4.07 3ik7B1 ALA 125 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 3ik7B1 GLN 126 H -0.00 0.63 -0.07 -0.55 8.47 8.49 3ik7B1 GLN 126 HA 0.01 0.01 0.36 -0.75 4.36 3.98 3ik7B1 GLN 126 HB2 0.00 0.11 0.17 -0.04 2.15 2.39 3ik7B1 GLN 126 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.92 3ik7B1 GLN 126 HG2 0.01 -0.05 0.02 -0.04 2.40 2.35 3ik7B1 GLN 126 HG3 0.01 0.22 0.04 -0.04 2.39 2.61 3ik7B1 GLN 126 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.90 3ik7B1 GLN 126 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3ik7B1 LYS 127 H -0.01 0.63 -0.07 -0.55 8.42 8.41 3ik7B1 LYS 127 HA -0.02 -0.03 0.43 -0.75 4.32 3.95 3ik7B1 LYS 127 HB2 0.02 0.12 0.20 -0.04 1.87 2.17 3ik7B1 LYS 127 HB3 0.21 -0.07 0.04 -0.04 1.79 1.93 3ik7B1 LYS 127 HG2 0.02 0.06 0.11 -0.04 1.46 1.61 3ik7B1 LYS 127 HG3 0.05 0.01 0.01 -0.04 1.46 1.49 3ik7B1 LYS 127 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 3ik7B1 LYS 127 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 3ik7B1 LYS 127 HE2 0.04 0.02 -0.01 -0.04 2.99 3.01 3ik7B1 LYS 127 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3ik7B1 ALA 128 H -0.13 0.76 -0.03 -0.55 8.40 8.45 3ik7B1 ALA 128 HA -0.53 -0.10 0.41 -0.75 4.34 3.37 3ik7B1 ALA 128 HB3 -0.78 0.03 0.13 -0.04 1.41 0.76 3ik7B1 ILE 129 H -0.08 0.59 -0.17 -0.55 8.25 8.04 3ik7B1 ILE 129 HA 0.18 0.01 0.26 -0.75 4.18 3.88 3ik7B1 ILE 129 HB 0.08 0.09 0.13 -0.04 1.89 2.14 3ik7B1 ILE 129 HG12 0.42 0.00 0.05 -0.04 1.49 1.91 3ik7B1 ILE 129 HG13 0.10 0.04 0.11 -0.04 1.21 1.42 3ik7B1 ILE 129 HG23 0.24 -0.02 -0.07 -0.04 0.93 1.03 3ik7B1 ILE 129 HD13 0.12 -0.03 -0.01 -0.04 0.88 0.92 3ik7B1 ILE 130 H -0.02 0.50 -0.05 -0.55 8.25 8.13 3ik7B1 ILE 130 HA 0.04 0.16 0.86 -0.75 4.18 4.49 3ik7B1 ILE 130 HB -0.02 0.22 0.15 -0.04 1.89 2.21 3ik7B1 ILE 130 HG12 0.03 -0.02 -0.09 -0.04 1.49 1.37 3ik7B1 ILE 130 HG13 0.00 -0.05 0.00 -0.04 1.21 1.13 3ik7B1 ILE 130 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 3ik7B1 ILE 130 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 3ik7B1 ARG 131 H -0.12 0.46 0.16 -0.55 8.46 8.41 3ik7B1 ARG 131 HA -0.23 0.13 0.66 -0.75 4.34 4.15 3ik7B1 ARG 131 HB2 -0.23 -0.05 0.07 -0.04 1.90 1.65 3ik7B1 ARG 131 HB3 -0.38 0.13 0.20 -0.04 1.80 1.71 3ik7B1 ARG 131 HG2 -1.61 -0.02 -0.20 -0.04 1.67 -0.20 3ik7B1 ARG 131 HG3 -0.48 -0.01 0.05 -0.04 1.67 1.18 3ik7B1 ARG 131 HD2 -0.23 -0.01 -0.01 -0.04 3.22 2.93 3ik7B1 ARG 131 HD3 -0.33 -0.02 -0.03 -0.04 3.22 2.80 3ik7B1 TYR 132 H -0.12 0.35 0.12 -0.55 8.29 8.10 3ik7B1 TYR 132 HA -0.22 0.15 0.76 -0.75 4.56 4.50 3ik7B1 TYR 132 HB2 -0.21 0.04 0.14 -0.04 3.06 2.99 3ik7B1 TYR 132 HB3 0.12 -0.05 -0.02 -0.04 2.98 2.98 3ik7B1 TYR 132 HD2 -0.08 0.01 -0.17 -0.04 7.15 6.86 3ik7B1 TYR 132 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.68 3ik7B1 PHE 133 H -0.07 0.65 0.25 -0.55 8.34 8.62 3ik7B1 PHE 133 HA -0.08 -0.07 0.30 -0.75 4.62 4.02 3ik7B1 PHE 133 HB2 -0.74 0.29 0.17 -0.04 3.15 2.82 3ik7B1 PHE 133 HB3 -1.47 -0.09 0.01 -0.04 3.06 1.47 3ik7B1 PHE 133 HD2 -0.25 -0.01 -0.10 -0.04 7.28 6.88 3ik7B1 PHE 133 HE2 -0.04 -0.00 -0.10 -0.04 7.38 7.21 3ik7B1 PHE 133 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 3ik7B1 PRO 134 HA 0.20 0.02 0.38 -0.51 4.44 4.53 3ik7B1 PRO 134 HB2 -0.01 0.06 -0.12 -0.04 2.28 2.17 3ik7B1 PRO 134 HB3 0.10 0.00 0.05 -0.04 2.02 2.12 3ik7B1 PRO 134 HG2 0.07 0.20 -0.04 -0.04 2.03 2.22 3ik7B1 PRO 134 HG3 0.32 0.08 0.06 -0.04 2.03 2.45 3ik7B1 PRO 134 HD2 -0.04 0.01 -0.67 -0.04 3.68 2.94 3ik7B1 PRO 134 HD3 0.04 0.23 -0.09 -0.04 3.65 3.79 3ik7B1 VAL 135 H -0.20 0.38 -0.44 -0.55 8.24 7.43 3ik7B1 VAL 135 HA -0.19 0.05 0.42 -0.75 4.13 3.65 3ik7B1 VAL 135 HB -0.77 0.17 0.20 -0.04 2.12 1.68 3ik7B1 VAL 135 HG13 -0.41 -0.03 -0.07 -0.04 0.97 0.42 3ik7B1 VAL 135 HG23 -0.25 0.02 0.05 -0.04 0.95 0.73 3ik7B1 PHE 136 H -0.42 0.40 -0.02 -0.55 8.34 7.75 3ik7B1 PHE 136 HA -0.27 0.01 0.37 -0.75 4.62 3.97 3ik7B1 PHE 136 HB2 -0.16 0.09 0.06 -0.04 3.15 3.09 3ik7B1 PHE 136 HB3 -0.29 -0.04 -0.01 -0.04 3.06 2.68 3ik7B1 PHE 136 HD2 -0.19 -0.02 -0.09 -0.04 7.28 6.94 3ik7B1 PHE 136 HE2 -0.28 -0.04 -0.04 -0.04 7.38 6.99 3ik7B1 PHE 136 HZ 0.05 0.05 0.04 -0.04 7.32 7.41 3ik7B1 GLU 137 H 0.00 0.75 -0.09 -0.55 8.60 8.72 3ik7B1 GLU 137 HA 0.01 -0.05 0.46 -0.75 4.29 3.97 3ik7B1 GLU 137 HB2 0.21 0.03 0.06 -0.04 2.09 2.35 3ik7B1 GLU 137 HB3 0.15 0.10 0.12 -0.04 1.99 2.32 3ik7B1 GLU 137 HG2 0.28 0.11 -0.00 -0.04 2.34 2.68 3ik7B1 GLU 137 HG3 0.11 -0.01 -0.16 -0.04 2.34 2.24 3ik7B1 LYS 138 H -0.06 0.64 -0.17 -0.55 8.42 8.28 3ik7B1 LYS 138 HA -0.13 0.01 0.45 -0.75 4.32 3.90 3ik7B1 LYS 138 HB2 -0.06 0.14 0.19 -0.04 1.87 2.09 3ik7B1 LYS 138 HB3 -0.10 0.11 0.17 -0.04 1.79 1.92 3ik7B1 LYS 138 HG2 -0.09 -0.04 -0.09 -0.04 1.46 1.20 3ik7B1 LYS 138 HG3 -0.08 -0.04 0.06 -0.04 1.46 1.36 3ik7B1 LYS 138 HD2 -0.05 0.01 0.01 -0.04 1.69 1.63 3ik7B1 LYS 138 HD3 -0.06 0.01 0.01 -0.04 1.68 1.59 3ik7B1 LYS 138 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.87 3ik7B1 LYS 138 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 3ik7B1 ILE 139 H -0.15 0.54 -0.09 -0.55 8.25 8.00 3ik7B1 ILE 139 HA -0.23 0.00 0.44 -0.75 4.18 3.63 3ik7B1 ILE 139 HB -0.14 0.06 0.16 -0.04 1.89 1.92 3ik7B1 ILE 139 HG12 -0.05 -0.05 0.05 -0.04 1.49 1.41 3ik7B1 ILE 139 HG13 -0.13 0.07 0.08 -0.04 1.21 1.19 3ik7B1 ILE 139 HG23 -0.23 -0.02 -0.09 -0.04 0.93 0.55 3ik7B1 ILE 139 HD13 -0.25 -0.03 -0.10 -0.04 0.88 0.46 3ik7B1 LEU 140 H -0.20 0.48 -0.32 -0.55 8.37 7.78 3ik7B1 LEU 140 HA -0.18 0.02 0.18 -0.75 4.35 3.62 3ik7B1 LEU 140 HB2 -0.11 0.03 0.06 -0.04 1.64 1.58 3ik7B1 LEU 140 HB3 -0.00 0.03 -0.11 -0.04 1.64 1.51 3ik7B1 LEU 140 HG -0.24 0.03 -0.05 -0.04 1.64 1.33 3ik7B1 LEU 140 HD13 -0.60 -0.02 -0.20 -0.04 0.93 0.07 3ik7B1 LEU 140 HD23 -0.02 0.00 -0.29 -0.04 0.89 0.54 3ik7B1 ARG 141 H -0.34 0.55 -0.12 -0.55 8.46 8.00 3ik7B1 ARG 141 HA -1.02 0.04 0.54 -0.75 4.34 3.15 3ik7B1 ARG 141 HB2 -0.76 0.00 0.12 -0.04 1.90 1.22 3ik7B1 ARG 141 HB3 -0.35 0.05 0.14 -0.04 1.80 1.59 3ik7B1 ARG 141 HG2 -0.34 0.02 -0.09 -0.04 1.67 1.21 3ik7B1 ARG 141 HG3 -1.01 -0.04 0.05 -0.04 1.67 0.63 3ik7B1 ARG 141 HD2 -0.18 -0.01 -0.02 -0.04 3.22 2.96 3ik7B1 ARG 141 HD3 -0.14 -0.00 -0.03 -0.04 3.22 3.01 3ik7B1 GLY 142 H -0.25 0.55 -0.19 -0.55 8.43 7.99 3ik7B1 GLY 142 HA2 -0.11 0.01 0.38 -0.51 4.01 3.78 3ik7B1 GLY 142 HA3 -0.13 0.01 0.33 -0.51 4.01 3.72 3ik7B1 HIS 143 H -0.26 0.50 0.09 -0.55 8.41 8.19 3ik7B1 HIS 143 HA -0.01 0.18 0.84 -0.75 4.63 4.89 3ik7B1 HIS 143 HB2 0.02 -0.05 0.15 -0.04 3.26 3.34 3ik7B1 HIS 143 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 3ik7B1 HIS 143 HD2 0.06 -0.09 0.04 -0.04 6.97 6.93 3ik7B1 HIS 143 HE1 0.03 0.08 -0.21 -0.04 7.75 7.61 3ik7B1 GLY 144 H 0.06 0.26 -0.40 -0.55 8.43 7.81 3ik7B1 GLY 144 HA2 0.07 0.14 0.33 -0.51 4.01 4.03 3ik7B1 GLY 144 HA3 0.09 0.00 0.23 -0.51 4.01 3.82 3ik7B1 GLN 145 H 0.38 -0.02 -0.55 -0.55 8.47 7.74 3ik7B1 GLN 145 HA 0.02 0.10 0.23 -0.75 4.36 3.96 3ik7B1 GLN 145 HB2 -0.32 0.07 -0.00 -0.04 2.15 1.85 3ik7B1 GLN 145 HB3 -0.02 -0.18 0.11 -0.04 2.02 1.88 3ik7B1 GLN 145 HG2 -0.04 0.00 0.01 -0.04 2.40 2.33 3ik7B1 GLN 145 HG3 -0.08 0.29 -0.01 -0.04 2.39 2.55 3ik7B1 GLN 145 HE21 -0.08 -0.07 -0.02 -0.04 6.97 6.76 3ik7B1 GLN 145 HE22 -0.05 0.07 0.01 -0.04 7.69 7.67 3ik7B1 SER 146 H -0.13 0.11 0.10 -0.55 8.46 8.00 3ik7B1 SER 146 HA -0.03 0.22 0.62 -0.75 4.49 4.55 3ik7B1 SER 146 HB2 -0.93 -0.03 -0.03 -0.04 3.95 2.92 3ik7B1 SER 146 HB3 -0.34 0.02 0.11 -0.04 3.93 3.68 3ik7B1 PHE 147 H 0.06 0.11 -0.30 -0.55 8.34 7.65 3ik7B1 PHE 147 HA 0.26 0.18 0.75 -0.75 4.62 5.05 3ik7B1 PHE 147 HB2 0.05 -0.13 -0.19 -0.04 3.15 2.84 3ik7B1 PHE 147 HB3 0.09 0.06 -0.13 -0.04 3.06 3.04 3ik7B1 PHE 147 HD2 0.04 -0.06 -0.24 -0.04 7.28 6.98 3ik7B1 PHE 147 HE2 0.01 0.08 -0.10 -0.04 7.38 7.33 3ik7B1 PHE 147 HZ 0.01 0.07 -0.06 -0.04 7.32 7.30 3ik7B1 LEU 148 H 0.33 0.10 0.05 -0.55 8.37 8.30 3ik7B1 LEU 148 HA 0.22 0.16 0.24 -0.75 4.35 4.21 3ik7B1 LEU 148 HB2 0.23 -0.11 0.03 -0.04 1.64 1.75 3ik7B1 LEU 148 HB3 0.22 0.03 -0.04 -0.04 1.64 1.81 3ik7B1 LEU 148 HG 0.02 -0.00 -0.04 -0.04 1.64 1.58 3ik7B1 LEU 148 HD13 -0.23 -0.02 -0.16 -0.04 0.93 0.47 3ik7B1 LEU 148 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.61 3ik7B1 VAL 149 H 0.24 0.13 -0.16 -0.55 8.24 7.90 3ik7B1 VAL 149 HA 0.20 0.23 0.94 -0.75 4.13 4.75 3ik7B1 VAL 149 HB 0.13 -0.05 0.01 -0.04 2.12 2.18 3ik7B1 VAL 149 HG13 0.07 0.03 -0.11 -0.04 0.97 0.92 3ik7B1 VAL 149 HG23 0.25 -0.00 -0.28 -0.04 0.95 0.88 3ik7B1 GLY 150 H 0.07 0.22 0.09 -0.55 8.43 8.27 3ik7B1 GLY 150 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 3ik7B1 GLY 150 HA3 0.02 0.01 0.21 -0.51 4.01 3.75 3ik7B1 ASN 151 H 0.06 0.05 -0.54 -0.55 8.53 7.56 3ik7B1 ASN 151 HA 0.30 -0.06 0.16 -0.75 4.76 4.40 3ik7B1 ASN 151 HB2 0.01 -0.05 -0.13 -0.04 2.88 2.67 3ik7B1 ASN 151 HB3 0.05 0.14 0.03 -0.04 2.79 2.97 3ik7B1 ASN 151 HD21 0.07 0.01 0.03 -0.04 7.03 7.10 3ik7B1 ASN 151 HD22 0.04 0.02 0.03 -0.04 7.74 7.79 3ik7B1 GLN 152 H -0.09 0.33 -0.28 -0.55 8.47 7.88 3ik7B1 GLN 152 HA -0.78 0.08 0.37 -0.75 4.36 3.28 3ik7B1 GLN 152 HB2 -0.24 0.03 0.13 -0.04 2.15 2.03 3ik7B1 GLN 152 HB3 -0.14 0.12 -0.00 -0.04 2.02 1.96 3ik7B1 GLN 152 HG2 -0.08 -0.01 -0.15 -0.04 2.40 2.12 3ik7B1 GLN 152 HG3 -0.14 0.00 -0.24 -0.04 2.39 1.97 3ik7B1 GLN 152 HE21 -0.02 0.03 -0.07 -0.04 6.97 6.87 3ik7B1 GLN 152 HE22 -0.03 -0.23 -0.09 -0.04 7.69 7.30 3ik7B1 LEU 153 H -0.89 0.18 0.10 -0.55 8.37 7.22 3ik7B1 LEU 153 HA -0.32 -0.09 0.47 -0.75 4.35 3.66 3ik7B1 LEU 153 HB2 -0.26 0.02 0.15 -0.04 1.64 1.51 3ik7B1 LEU 153 HB3 -0.18 0.09 0.14 -0.04 1.64 1.65 3ik7B1 LEU 153 HG -0.03 -0.00 -0.12 -0.04 1.64 1.44 3ik7B1 LEU 153 HD13 0.14 -0.03 0.05 -0.04 0.93 1.05 3ik7B1 LEU 153 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.86 3ik7B1 SER 154 H -0.00 -0.01 0.32 -0.55 8.46 8.22 3ik7B1 SER 154 HA -0.05 0.31 0.91 -0.75 4.49 4.91 3ik7B1 SER 154 HB2 0.00 0.06 0.12 -0.04 3.95 4.10 3ik7B1 SER 154 HB3 0.01 0.22 -0.05 -0.04 3.93 4.06 3ik7B1 LEU 155 H -0.12 0.78 0.35 -0.55 8.37 8.84 3ik7B1 LEU 155 HA -0.09 0.09 0.45 -0.75 4.35 4.05 3ik7B1 LEU 155 HB2 -0.25 0.10 0.13 -0.04 1.64 1.58 3ik7B1 LEU 155 HB3 -0.33 -0.01 0.14 -0.04 1.64 1.39 3ik7B1 LEU 155 HG -0.14 -0.06 -0.13 -0.04 1.64 1.27 3ik7B1 LEU 155 HD13 -0.11 -0.00 0.02 -0.04 0.93 0.80 3ik7B1 LEU 155 HD23 -0.32 0.02 -0.13 -0.04 0.89 0.41 3ik7B1 ALA 156 H -0.02 0.07 -0.24 -0.55 8.40 7.67 3ik7B1 ALA 156 HA -0.01 0.11 0.31 -0.75 4.34 3.99 3ik7B1 ALA 156 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 3ik7B1 ASP 157 H 0.05 0.10 -0.17 -0.55 8.40 7.83 3ik7B1 ASP 157 HA 0.13 0.06 0.39 -0.75 4.63 4.46 3ik7B1 ASP 157 HB2 0.09 0.12 0.20 -0.04 2.71 3.08 3ik7B1 ASP 157 HB3 0.12 0.12 0.09 -0.04 2.70 2.99 3ik7B1 VAL 158 H -0.03 0.36 -0.14 -0.55 8.24 7.88 3ik7B1 VAL 158 HA -0.09 0.09 0.26 -0.75 4.13 3.64 3ik7B1 VAL 158 HB -0.05 0.02 0.10 -0.04 2.12 2.15 3ik7B1 VAL 158 HG13 0.07 0.01 -0.27 -0.04 0.97 0.74 3ik7B1 VAL 158 HG23 0.02 0.05 -0.03 -0.04 0.95 0.94 3ik7B1 ILE 159 H -0.13 0.53 -0.05 -0.55 8.25 8.05 3ik7B1 ILE 159 HA -0.28 0.03 0.46 -0.75 4.18 3.64 3ik7B1 ILE 159 HB -0.11 0.06 0.11 -0.04 1.89 1.91 3ik7B1 ILE 159 HG12 -0.11 0.13 0.09 -0.04 1.49 1.57 3ik7B1 ILE 159 HG13 -0.09 -0.04 0.00 -0.04 1.21 1.04 3ik7B1 ILE 159 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.67 3ik7B1 ILE 159 HD13 -0.11 -0.01 -0.02 -0.04 0.88 0.70 3ik7B1 LEU 160 H -0.17 0.50 -0.23 -0.55 8.37 7.93 3ik7B1 LEU 160 HA -0.18 -0.01 0.41 -0.75 4.35 3.81 3ik7B1 LEU 160 HB2 -0.39 0.04 0.11 -0.04 1.64 1.36 3ik7B1 LEU 160 HB3 -0.12 0.08 0.14 -0.04 1.64 1.70 3ik7B1 LEU 160 HG -0.12 0.02 -0.15 -0.04 1.64 1.35 3ik7B1 LEU 160 HD13 -0.13 -0.02 0.03 -0.04 0.93 0.76 3ik7B1 LEU 160 HD23 -0.90 -0.01 -0.05 -0.04 0.89 -0.12 3ik7B1 LEU 161 H -0.21 0.66 -0.09 -0.55 8.37 8.18 3ik7B1 LEU 161 HA -0.17 -0.01 0.42 -0.75 4.35 3.83 3ik7B1 LEU 161 HB2 -0.21 0.01 0.08 -0.04 1.64 1.48 3ik7B1 LEU 161 HB3 -0.41 0.10 0.11 -0.04 1.64 1.40 3ik7B1 LEU 161 HG -0.20 -0.01 -0.23 -0.04 1.64 1.16 3ik7B1 LEU 161 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 3ik7B1 LEU 161 HD23 0.19 0.00 -0.13 -0.04 0.89 0.92 3ik7B1 GLN 162 H -0.80 0.54 -0.13 -0.55 8.47 7.53 3ik7B1 GLN 162 HA -1.02 0.05 0.33 -0.75 4.36 2.97 3ik7B1 GLN 162 HB2 -1.89 0.02 0.08 -0.04 2.15 0.32 3ik7B1 GLN 162 HB3 -0.62 0.10 0.17 -0.04 2.02 1.63 3ik7B1 GLN 162 HG2 -0.22 -0.02 -0.36 -0.04 2.40 1.76 3ik7B1 GLN 162 HG3 -0.26 0.01 -0.06 -0.04 2.39 2.05 3ik7B1 GLN 162 HE21 0.04 -0.13 -0.16 -0.04 6.97 6.67 3ik7B1 GLN 162 HE22 0.08 0.05 -0.15 -0.04 7.69 7.64 3ik7B1 THR 163 H -0.28 0.49 -0.28 -0.55 8.28 7.67 3ik7B1 THR 163 HA -0.10 -0.00 0.24 -0.75 4.39 3.78 3ik7B1 THR 163 HB -0.08 0.07 0.16 -0.04 4.32 4.42 3ik7B1 THR 163 HG23 -0.07 -0.02 -0.09 -0.04 1.22 1.00 3ik7B1 ILE 164 H -0.06 0.73 0.04 -0.55 8.25 8.41 3ik7B1 ILE 164 HA 0.17 -0.03 0.50 -0.75 4.18 4.06 3ik7B1 ILE 164 HB -0.07 0.13 0.16 -0.04 1.89 2.07 3ik7B1 ILE 164 HG12 -0.34 -0.06 -0.00 -0.04 1.49 1.05 3ik7B1 ILE 164 HG13 0.05 -0.01 0.06 -0.04 1.21 1.27 3ik7B1 ILE 164 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3ik7B1 ILE 164 HD13 -0.14 -0.01 -0.12 -0.04 0.88 0.57 3ik7B1 LEU 165 H -0.06 0.69 -0.15 -0.55 8.37 8.30 3ik7B1 LEU 165 HA 0.04 -0.01 0.30 -0.75 4.35 3.92 3ik7B1 LEU 165 HB2 0.09 0.09 0.11 -0.04 1.64 1.89 3ik7B1 LEU 165 HB3 0.13 -0.02 -0.01 -0.04 1.64 1.70 3ik7B1 LEU 165 HG 0.01 0.12 0.05 -0.04 1.64 1.77 3ik7B1 LEU 165 HD13 0.32 -0.00 -0.07 -0.04 0.93 1.14 3ik7B1 LEU 165 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 3ik7B1 ALA 166 H -0.01 0.63 -0.11 -0.55 8.40 8.37 3ik7B1 ALA 166 HA 0.03 0.03 0.43 -0.75 4.34 4.08 3ik7B1 ALA 166 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 3ik7B1 LEU 167 H 0.02 0.67 -0.10 -0.55 8.37 8.41 3ik7B1 LEU 167 HA -0.01 -0.03 0.42 -0.75 4.35 3.98 3ik7B1 LEU 167 HB2 0.11 0.15 0.21 -0.04 1.64 2.07 3ik7B1 LEU 167 HB3 0.07 -0.08 -0.03 -0.04 1.64 1.56 3ik7B1 LEU 167 HG -0.02 0.06 0.04 -0.04 1.64 1.67 3ik7B1 LEU 167 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 3ik7B1 LEU 167 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3ik7B1 GLU 168 H 0.05 0.63 -0.15 -0.55 8.60 8.59 3ik7B1 GLU 168 HA 0.05 0.10 0.23 -0.75 4.29 3.92 3ik7B1 GLU 168 HB2 0.04 0.15 0.08 -0.04 2.09 2.32 3ik7B1 GLU 168 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.94 3ik7B1 GLU 168 HG2 0.06 -0.10 0.00 -0.04 2.34 2.26 3ik7B1 GLU 168 HG3 0.06 0.13 -0.01 -0.04 2.34 2.48 3ik7B1 GLU 169 H 0.02 0.41 -0.33 -0.55 8.60 8.15 3ik7B1 GLU 169 HA 0.01 0.02 0.51 -0.75 4.29 4.07 3ik7B1 GLU 169 HB2 -0.01 0.17 0.11 -0.04 2.09 2.33 3ik7B1 GLU 169 HB3 -0.00 -0.08 0.05 -0.04 1.99 1.91 3ik7B1 GLU 169 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 3ik7B1 GLU 169 HG3 0.03 0.23 0.10 -0.04 2.34 2.65 3ik7B1 LYS 170 H -0.02 0.36 -0.25 -0.55 8.42 7.96 3ik7B1 LYS 170 HA -0.03 0.08 0.70 -0.75 4.32 4.31 3ik7B1 LYS 170 HB2 -0.05 0.08 0.09 -0.04 1.87 1.95 3ik7B1 LYS 170 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 3ik7B1 LYS 170 HG2 -0.09 0.05 0.00 -0.04 1.46 1.38 3ik7B1 LYS 170 HG3 -0.15 -0.05 0.02 -0.04 1.46 1.24 3ik7B1 LYS 170 HD2 -0.34 -0.05 0.01 -0.04 1.69 1.28 3ik7B1 LYS 170 HD3 -0.13 0.02 -0.02 -0.04 1.68 1.51 3ik7B1 LYS 170 HE2 -0.15 0.03 -0.02 -0.04 2.99 2.81 3ik7B1 LYS 170 HE3 -0.44 -0.02 0.00 -0.04 2.99 2.49 3ik7B1 ILE 171 H 0.01 0.52 -0.04 -0.55 8.25 8.18 3ik7B1 ILE 171 HA 0.02 0.17 0.83 -0.75 4.18 4.44 3ik7B1 ILE 171 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 3ik7B1 ILE 171 HG12 0.01 0.00 -0.06 -0.04 1.49 1.41 3ik7B1 ILE 171 HG13 -0.00 -0.04 -0.69 -0.04 1.21 0.43 3ik7B1 ILE 171 HG23 0.04 -0.05 -0.05 -0.04 0.93 0.83 3ik7B1 ILE 171 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 3ik7B1 PRO 172 HA 0.03 0.24 0.37 -0.51 4.44 4.57 3ik7B1 PRO 172 HB2 0.02 -0.06 0.05 -0.04 2.28 2.25 3ik7B1 PRO 172 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3ik7B1 PRO 172 HG2 0.01 -0.02 0.04 -0.04 2.03 2.02 3ik7B1 PRO 172 HG3 0.01 0.18 0.03 -0.04 2.03 2.21 3ik7B1 PRO 172 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 3ik7B1 PRO 172 HD3 0.01 0.27 -0.39 -0.04 3.65 3.51 3ik7B1 ASN 173 H 0.04 0.11 -0.34 -0.55 8.53 7.80 3ik7B1 ASN 173 HA 0.05 0.20 0.66 -0.75 4.76 4.91 3ik7B1 ASN 173 HB2 0.04 -0.03 0.14 -0.04 2.88 2.98 3ik7B1 ASN 173 HB3 0.03 0.02 0.00 -0.04 2.79 2.80 3ik7B1 ASN 173 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 3ik7B1 ASN 173 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.72 3ik7B1 ILE 174 H 0.09 0.60 -0.26 -0.55 8.25 8.12 3ik7B1 ILE 174 HA 0.15 0.03 0.21 -0.75 4.18 3.82 3ik7B1 ILE 174 HB 0.11 0.23 0.10 -0.04 1.89 2.29 3ik7B1 ILE 174 HG12 0.30 -0.05 0.03 -0.04 1.49 1.73 3ik7B1 ILE 174 HG13 0.13 -0.02 0.07 -0.04 1.21 1.34 3ik7B1 ILE 174 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.92 3ik7B1 ILE 174 HD13 0.06 0.01 -0.02 -0.04 0.88 0.88 3ik7B1 LEU 175 H 0.12 0.18 -0.28 -0.55 8.37 7.85 3ik7B1 LEU 175 HA 0.32 0.14 0.66 -0.75 4.35 4.72 3ik7B1 LEU 175 HB2 0.05 0.07 -0.01 -0.04 1.64 1.71 3ik7B1 LEU 175 HB3 0.06 -0.02 0.04 -0.04 1.64 1.69 3ik7B1 LEU 175 HG -0.01 0.03 -0.08 -0.04 1.64 1.53 3ik7B1 LEU 175 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.67 3ik7B1 LEU 175 HD23 -0.40 -0.00 -0.08 -0.04 0.89 0.36 3ik7B1 SER 176 H 0.11 0.54 -0.31 -0.55 8.46 8.26 3ik7B1 SER 176 HA 0.02 0.03 0.19 -0.75 4.49 3.98 3ik7B1 SER 176 HB2 0.01 -0.03 0.06 -0.04 3.95 3.94 3ik7B1 SER 176 HB3 0.04 0.11 0.15 -0.04 3.93 4.18 3ik7B1 ALA 177 H -0.03 0.17 -0.24 -0.55 8.40 7.75 3ik7B1 ALA 177 HA -0.21 0.13 0.66 -0.75 4.34 4.16 3ik7B1 ALA 177 HB3 -0.46 0.01 0.08 -0.04 1.41 1.00 3ik7B1 PHE 178 H 0.04 0.68 -0.55 -0.55 8.34 7.96 3ik7B1 PHE 178 HA 0.05 0.16 0.89 -0.75 4.62 4.97 3ik7B1 PHE 178 HB2 -0.05 0.05 0.15 -0.04 3.15 3.25 3ik7B1 PHE 178 HB3 -0.04 -0.16 0.10 -0.04 3.06 2.92 3ik7B1 PHE 178 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.26 3ik7B1 PHE 178 HE2 0.15 0.02 -0.06 -0.04 7.38 7.45 3ik7B1 PHE 178 HZ 0.12 0.26 0.10 -0.04 7.32 7.76 3ik7B1 PRO 179 HA -0.04 0.09 0.39 -0.51 4.44 4.36 3ik7B1 PRO 179 HB2 -0.30 0.04 -0.03 -0.04 2.28 1.95 3ik7B1 PRO 179 HB3 -0.11 0.08 0.08 -0.04 2.02 2.03 3ik7B1 PRO 179 HG2 -0.07 -0.01 0.06 -0.04 2.03 1.97 3ik7B1 PRO 179 HG3 -0.07 0.09 0.03 -0.04 2.03 2.04 3ik7B1 PRO 179 HD2 0.05 0.18 0.07 -0.04 3.68 3.94 3ik7B1 PRO 179 HD3 -0.05 0.22 -0.22 -0.04 3.65 3.56 3ik7B1 PHE 180 H 0.22 0.16 -0.15 -0.55 8.34 8.01 3ik7B1 PHE 180 HA 0.02 0.14 0.52 -0.75 4.62 4.54 3ik7B1 PHE 180 HB2 0.01 -0.03 0.08 -0.04 3.15 3.17 3ik7B1 PHE 180 HB3 -0.01 0.06 -0.06 -0.04 3.06 3.00 3ik7B1 PHE 180 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 3ik7B1 PHE 180 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 3ik7B1 PHE 180 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 3ik7B1 LEU 181 H 0.15 0.10 -0.24 -0.55 8.37 7.84 3ik7B1 LEU 181 HA 0.04 0.05 0.41 -0.75 4.35 4.09 3ik7B1 LEU 181 HB2 -0.03 0.13 0.10 -0.04 1.64 1.81 3ik7B1 LEU 181 HB3 -0.19 0.01 -0.05 -0.04 1.64 1.37 3ik7B1 LEU 181 HG -0.07 -0.05 -0.09 -0.04 1.64 1.39 3ik7B1 LEU 181 HD13 -0.54 0.01 -0.00 -0.04 0.93 0.36 3ik7B1 LEU 181 HD23 -0.28 -0.01 -0.11 -0.04 0.89 0.45 3ik7B1 GLN 182 H 0.04 0.57 -0.07 -0.55 8.47 8.46 3ik7B1 GLN 182 HA 0.01 0.02 0.44 -0.75 4.36 4.07 3ik7B1 GLN 182 HB2 -0.02 0.12 0.16 -0.04 2.15 2.37 3ik7B1 GLN 182 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.91 3ik7B1 GLN 182 HG2 0.02 -0.06 -0.06 -0.04 2.40 2.25 3ik7B1 GLN 182 HG3 0.04 0.20 -0.05 -0.04 2.39 2.54 3ik7B1 GLN 182 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.89 3ik7B1 GLN 182 HE22 0.04 0.28 -0.44 -0.04 7.69 7.52 3ik7B1 GLU 183 H 0.00 0.52 -0.21 -0.55 8.60 8.36 3ik7B1 GLU 183 HA -0.01 0.01 0.28 -0.75 4.29 3.81 3ik7B1 GLU 183 HB2 -0.07 0.04 0.11 -0.04 2.09 2.13 3ik7B1 GLU 183 HB3 0.01 0.11 0.11 -0.04 1.99 2.17 3ik7B1 GLU 183 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.26 3ik7B1 GLU 183 HG3 0.01 -0.00 -0.10 -0.04 2.34 2.21 3ik7B1 TYR 184 H 0.17 0.55 -0.18 -0.55 8.29 8.27 3ik7B1 TYR 184 HA -0.05 0.02 0.52 -0.75 4.56 4.30 3ik7B1 TYR 184 HB2 0.00 0.07 0.06 -0.04 3.06 3.14 3ik7B1 TYR 184 HB3 -0.04 0.06 0.20 -0.04 2.98 3.17 3ik7B1 TYR 184 HD2 -0.08 0.07 -0.08 -0.04 7.15 7.01 3ik7B1 TYR 184 HE2 -0.08 -0.07 -0.10 -0.04 6.85 6.56 3ik7B1 THR 185 H 0.08 0.65 -0.19 -0.55 8.28 8.28 3ik7B1 THR 185 HA -0.20 -0.04 0.32 -0.75 4.39 3.72 3ik7B1 THR 185 HB -0.01 0.17 0.18 -0.04 4.32 4.62 3ik7B1 THR 185 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.05 3ik7B1 VAL 186 H -0.02 0.44 -0.18 -0.55 8.24 7.93 3ik7B1 VAL 186 HA -0.02 0.05 0.39 -0.75 4.13 3.79 3ik7B1 VAL 186 HB -0.02 0.09 0.12 -0.04 2.12 2.27 3ik7B1 VAL 186 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 3ik7B1 VAL 186 HG23 -0.01 0.04 -0.00 -0.04 0.95 0.94 3ik7B1 LYS 187 H -0.06 0.55 -0.08 -0.55 8.42 8.29 3ik7B1 LYS 187 HA -0.04 0.02 0.37 -0.75 4.32 3.91 3ik7B1 LYS 187 HB2 -0.13 0.07 0.16 -0.04 1.87 1.92 3ik7B1 LYS 187 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.61 3ik7B1 LYS 187 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.35 3ik7B1 LYS 187 HG3 -0.03 0.33 0.12 -0.04 1.46 1.84 3ik7B1 LYS 187 HD2 -0.10 -0.05 0.01 -0.04 1.69 1.51 3ik7B1 LYS 187 HD3 -0.04 -0.04 -0.00 -0.04 1.68 1.56 3ik7B1 LYS 187 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.88 3ik7B1 LYS 187 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 3ik7B1 LEU 188 H -0.20 0.68 -0.05 -0.55 8.37 8.26 3ik7B1 LEU 188 HA -0.06 -0.04 0.43 -0.75 4.35 3.93 3ik7B1 LEU 188 HB2 -0.27 0.14 0.12 -0.04 1.64 1.59 3ik7B1 LEU 188 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.39 3ik7B1 LEU 188 HG -0.71 0.18 0.09 -0.04 1.64 1.15 3ik7B1 LEU 188 HD13 -0.63 -0.05 -0.04 -0.04 0.93 0.17 3ik7B1 LEU 188 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.85 3ik7B1 SER 189 H -0.04 0.50 -0.38 -0.55 8.46 7.99 3ik7B1 SER 189 HA 0.08 -0.03 0.27 -0.75 4.49 4.06 3ik7B1 SER 189 HB2 0.01 0.11 0.12 -0.04 3.95 4.15 3ik7B1 SER 189 HB3 0.04 -0.07 0.06 -0.04 3.93 3.93 3ik7B1 ASN 190 H -0.00 0.42 -0.59 -0.55 8.53 7.81 3ik7B1 ASN 190 HA 0.01 0.11 0.69 -0.75 4.76 4.83 3ik7B1 ASN 190 HB2 -0.00 0.15 0.12 -0.04 2.88 3.10 3ik7B1 ASN 190 HB3 0.00 -0.10 0.06 -0.04 2.79 2.71 3ik7B1 ASN 190 HD21 -0.00 -0.10 -0.08 -0.04 7.03 6.80 3ik7B1 ASN 190 HD22 -0.01 0.25 -0.09 -0.04 7.74 7.85 3ik7B1 ILE 191 H 0.03 0.39 -0.12 -0.55 8.25 8.00 3ik7B1 ILE 191 HA 0.04 0.09 0.58 -0.75 4.18 4.13 3ik7B1 ILE 191 HB 0.06 0.04 0.21 -0.04 1.89 2.17 3ik7B1 ILE 191 HG12 0.10 -0.04 0.07 -0.04 1.49 1.59 3ik7B1 ILE 191 HG13 0.05 0.17 0.14 -0.04 1.21 1.53 3ik7B1 ILE 191 HG23 0.05 -0.06 0.02 -0.04 0.93 0.91 3ik7B1 ILE 191 HD13 0.17 -0.01 0.08 -0.04 0.88 1.08 3ik7B1 PRO 192 HA 0.01 0.09 0.25 -0.51 4.44 4.29 3ik7B1 PRO 192 HB2 0.01 -0.00 0.10 -0.04 2.28 2.35 3ik7B1 PRO 192 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3ik7B1 PRO 192 HG2 0.02 0.01 0.12 -0.04 2.03 2.14 3ik7B1 PRO 192 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 3ik7B1 PRO 192 HD2 0.03 0.04 0.26 -0.04 3.68 3.97 3ik7B1 PRO 192 HD3 0.02 0.28 0.33 -0.04 3.65 4.25 3ik7B1 THR 193 H 0.02 0.10 -0.20 -0.55 8.28 7.65 3ik7B1 THR 193 HA 0.01 0.05 0.40 -0.75 4.39 4.09 3ik7B1 THR 193 HB -0.02 0.24 0.01 -0.04 4.32 4.51 3ik7B1 THR 193 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 3ik7B1 ILE 194 H 0.04 0.12 -0.11 -0.55 8.25 7.75 3ik7B1 ILE 194 HA 0.06 -0.02 0.39 -0.75 4.18 3.86 3ik7B1 ILE 194 HB 0.09 0.17 0.10 -0.04 1.89 2.22 3ik7B1 ILE 194 HG12 0.23 -0.04 -0.01 -0.04 1.49 1.63 3ik7B1 ILE 194 HG13 0.08 -0.07 0.04 -0.04 1.21 1.22 3ik7B1 ILE 194 HG23 0.23 -0.00 -0.17 -0.04 0.93 0.95 3ik7B1 ILE 194 HD13 0.12 -0.02 0.02 -0.04 0.88 0.95 3ik7B1 LYS 195 H 0.04 0.60 -0.32 -0.55 8.42 8.18 3ik7B1 LYS 195 HA 0.02 0.12 0.35 -0.75 4.32 4.06 3ik7B1 LYS 195 HB2 0.02 0.04 -0.12 -0.04 1.87 1.77 3ik7B1 LYS 195 HB3 0.01 0.02 -0.03 -0.04 1.79 1.76 3ik7B1 LYS 195 HG2 -0.00 -0.06 -0.13 -0.04 1.46 1.24 3ik7B1 LYS 195 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 3ik7B1 LYS 195 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 3ik7B1 LYS 195 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.58 3ik7B1 LYS 195 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3ik7B1 LYS 195 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3ik7B1 ARG 196 H 0.02 0.48 -0.23 -0.55 8.46 8.17 3ik7B1 ARG 196 HA -0.02 0.01 0.43 -0.75 4.34 4.00 3ik7B1 ARG 196 HB2 -0.00 0.02 0.11 -0.04 1.90 1.99 3ik7B1 ARG 196 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 3ik7B1 ARG 196 HG2 -0.02 -0.00 0.03 -0.04 1.67 1.63 3ik7B1 ARG 196 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.55 3ik7B1 ARG 196 HD2 0.01 0.04 -0.26 -0.04 3.22 2.98 3ik7B1 ARG 196 HD3 -0.03 -0.01 -0.13 -0.04 3.22 3.01 3ik7B1 PHE 197 H 0.09 0.59 -0.08 -0.55 8.34 8.39 3ik7B1 PHE 197 HA -0.16 -0.10 0.44 -0.75 4.62 4.05 3ik7B1 PHE 197 HB2 -0.19 0.02 0.07 -0.04 3.15 3.01 3ik7B1 PHE 197 HB3 -0.33 0.13 0.08 -0.04 3.06 2.91 3ik7B1 PHE 197 HD2 -0.77 0.03 -0.05 -0.04 7.28 6.44 3ik7B1 PHE 197 HE2 -1.13 -0.04 -0.17 -0.04 7.38 6.00 3ik7B1 PHE 197 HZ -0.36 -0.06 -0.19 -0.04 7.32 6.68 3ik7B1 LEU 198 H -0.05 0.46 -0.42 -0.55 8.37 7.82 3ik7B1 LEU 198 HA -0.28 -0.01 0.48 -0.75 4.35 3.78 3ik7B1 LEU 198 HB2 -0.02 0.19 0.10 -0.04 1.64 1.87 3ik7B1 LEU 198 HB3 -0.03 -0.10 0.04 -0.04 1.64 1.50 3ik7B1 LEU 198 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 3ik7B1 LEU 198 HD13 0.14 -0.00 -0.07 -0.04 0.93 0.95 3ik7B1 LEU 198 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.87 3ik7B1 GLU 199 H -0.10 0.34 -0.33 -0.55 8.60 7.96 3ik7B1 GLU 199 HA -0.07 0.03 0.60 -0.75 4.29 4.10 3ik7B1 GLU 199 HB2 -0.06 0.10 0.16 -0.04 2.09 2.26 3ik7B1 GLU 199 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.96 3ik7B1 GLU 199 HG2 -0.03 -0.09 0.03 -0.04 2.34 2.21 3ik7B1 GLU 199 HG3 -0.03 0.12 -0.02 -0.04 2.34 2.37 3ik7B1 PRO 200 HA -0.09 0.03 0.48 -0.51 4.44 4.35 3ik7B1 PRO 200 HB2 -0.05 -0.00 0.03 -0.04 2.28 2.21 3ik7B1 PRO 200 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 3ik7B1 PRO 200 HG2 -0.04 -0.01 0.09 -0.04 2.03 2.03 3ik7B1 PRO 200 HG3 -0.05 0.03 0.10 -0.04 2.03 2.07 3ik7B1 PRO 200 HD2 -0.05 0.06 0.22 -0.04 3.68 3.87 3ik7B1 PRO 200 HD3 -0.06 0.19 0.21 -0.04 3.65 3.95 3ik7B1 GLY 201 H -0.08 0.12 0.16 -0.55 8.43 8.09 3ik7B1 GLY 201 HA2 -0.06 -0.05 0.35 -0.51 4.01 3.74 3ik7B1 GLY 201 HA3 -0.06 0.08 0.46 -0.51 4.01 3.98 3ik7B1 SER 202 H -0.14 0.38 -0.26 -0.55 8.46 7.89 3ik7B1 SER 202 HA -0.09 0.05 0.56 -0.75 4.49 4.25 3ik7B1 SER 202 HB2 -0.11 -0.22 0.20 -0.04 3.95 3.78 3ik7B1 SER 202 HB3 -0.15 0.24 0.11 -0.04 3.93 4.09 3ik7B1 LYS 203 H -0.02 0.12 0.10 -0.55 8.42 8.06 3ik7B1 LYS 203 HA -0.01 0.22 0.71 -0.75 4.32 4.48 3ik7B1 LYS 203 HB2 0.13 -0.02 0.03 -0.04 1.87 1.97 3ik7B1 LYS 203 HB3 0.16 -0.05 0.09 -0.04 1.79 1.95 3ik7B1 LYS 203 HG2 -0.13 0.08 -0.14 -0.04 1.46 1.24 3ik7B1 LYS 203 HG3 -0.38 -0.01 0.02 -0.04 1.46 1.06 3ik7B1 LYS 203 HD2 -0.76 0.00 -0.07 -0.04 1.69 0.82 3ik7B1 LYS 203 HD3 -0.07 -0.07 -0.04 -0.04 1.68 1.46 3ik7B1 LYS 203 HE2 -0.22 -0.05 0.12 -0.04 2.99 2.80 3ik7B1 LYS 203 HE3 -0.15 -0.03 0.01 -0.04 2.99 2.79 3ik7B1 LYS 204 H -0.47 0.10 -0.35 -0.55 8.42 7.14 3ik7B1 LYS 204 HA -0.20 -0.07 0.42 -0.75 4.32 3.72 3ik7B1 LYS 204 HB2 -2.28 0.05 0.03 -0.04 1.87 -0.37 3ik7B1 LYS 204 HB3 -0.66 0.08 -0.03 -0.04 1.79 1.13 3ik7B1 LYS 204 HG2 -0.25 0.12 -0.19 -0.04 1.46 1.09 3ik7B1 LYS 204 HG3 -0.52 -0.12 -0.04 -0.04 1.46 0.74 3ik7B1 LYS 204 HD2 -0.74 0.10 -0.13 -0.04 1.69 0.87 3ik7B1 LYS 204 HD3 -0.32 0.03 -0.12 -0.04 1.68 1.23 3ik7B1 LYS 204 HE2 0.11 -0.08 -0.08 -0.04 2.99 2.89 3ik7B1 LYS 204 HE3 0.03 0.01 -0.07 -0.04 2.99 2.91 3ik7B1 LYS 205 H -0.01 0.03 0.11 -0.55 8.42 7.99 3ik7B1 LYS 205 HA -0.05 0.21 0.64 -0.75 4.32 4.36 3ik7B1 LYS 205 HB2 0.01 -0.11 -0.06 -0.04 1.87 1.67 3ik7B1 LYS 205 HB3 -0.06 -0.03 -0.07 -0.04 1.79 1.59 3ik7B1 LYS 205 HG2 0.09 0.18 -0.13 -0.04 1.46 1.56 3ik7B1 LYS 205 HG3 0.08 0.01 -0.24 -0.04 1.46 1.27 3ik7B1 LYS 205 HD2 -0.05 -0.12 -0.22 -0.04 1.69 1.27 3ik7B1 LYS 205 HD3 -0.00 0.12 -0.17 -0.04 1.68 1.58 3ik7B1 LYS 205 HE2 0.29 -0.04 -0.08 -0.04 2.99 3.12 3ik7B1 LYS 205 HE3 0.09 -0.08 -0.11 -0.04 2.99 2.86 3ik7B1 PRO 206 HA -0.05 0.16 0.41 -0.51 4.44 4.45 3ik7B1 PRO 206 HB2 -0.04 0.12 0.05 -0.04 2.28 2.37 3ik7B1 PRO 206 HB3 -0.05 0.03 0.06 -0.04 2.02 2.02 3ik7B1 PRO 206 HG2 -0.07 -0.04 -0.06 -0.04 2.03 1.82 3ik7B1 PRO 206 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 3ik7B1 PRO 206 HD2 -0.08 -0.01 0.12 -0.04 3.68 3.67 3ik7B1 PRO 206 HD3 -0.06 0.23 0.15 -0.04 3.65 3.93 3ik7B1 PRO 207 HA -0.03 0.08 0.57 -0.51 4.44 4.55 3ik7B1 PRO 207 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.18 3ik7B1 PRO 207 HB3 -0.01 0.06 0.09 -0.04 2.02 2.11 3ik7B1 PRO 207 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 3ik7B1 PRO 207 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 3ik7B1 PRO 207 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 3ik7B1 PRO 207 HD3 -0.02 0.15 0.19 -0.04 3.65 3.93 3ik7B1 PRO 208 HA -0.10 -0.02 0.20 -0.51 4.44 4.01 3ik7B1 PRO 208 HB2 0.06 0.05 0.04 -0.04 2.28 2.38 3ik7B1 PRO 208 HB3 -0.13 -0.07 0.10 -0.04 2.02 1.88 3ik7B1 PRO 208 HG2 -0.02 0.09 0.12 -0.04 2.03 2.18 3ik7B1 PRO 208 HG3 -0.07 -0.04 0.15 -0.04 2.03 2.03 3ik7B1 PRO 208 HD2 -0.01 0.13 0.13 -0.04 3.68 3.88 3ik7B1 PRO 208 HD3 -0.03 0.12 0.26 -0.04 3.65 3.95 3ik7B1 ASP 209 H 0.03 0.05 0.22 -0.55 8.40 8.15 3ik7B1 ASP 209 HA 0.03 0.28 0.82 -0.75 4.63 5.01 3ik7B1 ASP 209 HB2 0.02 -0.03 0.21 -0.04 2.71 2.87 3ik7B1 ASP 209 HB3 0.01 0.20 0.12 -0.04 2.70 2.99 3ik7B1 GLU 210 H 0.04 0.22 0.19 -0.55 8.60 8.50 3ik7B1 GLU 210 HA 0.06 0.13 0.33 -0.75 4.29 4.06 3ik7B1 GLU 210 HB2 0.04 0.07 0.17 -0.04 2.09 2.32 3ik7B1 GLU 210 HB3 0.04 -0.01 0.12 -0.04 1.99 2.09 3ik7B1 GLU 210 HG2 0.06 -0.02 0.11 -0.04 2.34 2.45 3ik7B1 GLU 210 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 3ik7B1 ILE 211 H 0.05 0.08 -0.20 -0.55 8.25 7.64 3ik7B1 ILE 211 HA 0.04 0.10 0.52 -0.75 4.18 4.09 3ik7B1 ILE 211 HB 0.04 -0.02 0.08 -0.04 1.89 1.96 3ik7B1 ILE 211 HG12 0.02 0.05 0.03 -0.04 1.49 1.55 3ik7B1 ILE 211 HG13 0.02 0.04 0.04 -0.04 1.21 1.27 3ik7B1 ILE 211 HG23 0.02 0.02 -0.09 -0.04 0.93 0.84 3ik7B1 ILE 211 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.80 3ik7B1 TYR 212 H 0.17 0.15 -0.13 -0.55 8.29 7.92 3ik7B1 TYR 212 HA 0.01 0.09 0.51 -0.75 4.56 4.41 3ik7B1 TYR 212 HB2 0.00 0.08 0.13 -0.04 3.06 3.24 3ik7B1 TYR 212 HB3 0.01 0.06 0.15 -0.04 2.98 3.16 3ik7B1 TYR 212 HD2 0.02 0.13 -0.23 -0.04 7.15 7.03 3ik7B1 TYR 212 HE2 0.14 0.06 -0.27 -0.04 6.85 6.74 3ik7B1 VAL 213 H 0.14 0.41 -0.15 -0.55 8.24 8.09 3ik7B1 VAL 213 HA 0.07 0.04 0.31 -0.75 4.13 3.79 3ik7B1 VAL 213 HB 0.11 0.02 0.10 -0.04 2.12 2.31 3ik7B1 VAL 213 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 3ik7B1 VAL 213 HG23 0.00 0.05 -0.06 -0.04 0.95 0.89 3ik7B1 ARG 214 H 0.09 0.53 -0.08 -0.55 8.46 8.44 3ik7B1 ARG 214 HA 0.23 0.04 0.45 -0.75 4.34 4.31 3ik7B1 ARG 214 HB2 0.05 0.08 0.20 -0.04 1.90 2.19 3ik7B1 ARG 214 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.77 3ik7B1 ARG 214 HG2 0.07 -0.02 0.06 -0.04 1.67 1.74 3ik7B1 ARG 214 HG3 0.09 0.03 0.07 -0.04 1.67 1.82 3ik7B1 ARG 214 HD2 0.03 -0.02 0.01 -0.04 3.22 3.20 3ik7B1 ARG 214 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 3ik7B1 THR 215 H -0.02 0.49 -0.22 -0.55 8.28 7.98 3ik7B1 THR 215 HA -0.06 0.01 0.46 -0.75 4.39 4.05 3ik7B1 THR 215 HB -0.15 0.09 0.20 -0.04 4.32 4.42 3ik7B1 THR 215 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 3ik7B1 VAL 216 H -0.23 0.63 -0.09 -0.55 8.24 8.00 3ik7B1 VAL 216 HA -0.19 -0.01 0.32 -0.75 4.13 3.50 3ik7B1 VAL 216 HB 0.02 -0.07 0.06 -0.04 2.12 2.09 3ik7B1 VAL 216 HG13 -0.62 0.10 -0.00 -0.04 0.97 0.41 3ik7B1 VAL 216 HG23 -0.48 0.03 -0.11 -0.04 0.95 0.35 3ik7B1 TYR 217 H -0.06 0.55 -0.12 -0.55 8.29 8.11 3ik7B1 TYR 217 HA -0.04 0.02 0.45 -0.75 4.56 4.23 3ik7B1 TYR 217 HB2 0.00 0.12 0.19 -0.04 3.06 3.33 3ik7B1 TYR 217 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.86 3ik7B1 TYR 217 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.10 3ik7B1 TYR 217 HE2 0.08 0.01 -0.02 -0.04 6.85 6.88 3ik7B1 ASN 218 H 0.04 0.64 -0.14 -0.55 8.53 8.52 3ik7B1 ASN 218 HA -0.01 0.00 0.49 -0.75 4.76 4.49 3ik7B1 ASN 218 HB2 -0.07 0.17 0.21 -0.04 2.88 3.14 3ik7B1 ASN 218 HB3 -0.06 -0.17 0.08 -0.04 2.79 2.60 3ik7B1 ASN 218 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 3ik7B1 ASN 218 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 3ik7B1 ILE 219 H -0.22 0.44 -0.25 -0.55 8.25 7.68 3ik7B1 ILE 219 HA -0.35 -0.08 0.42 -0.75 4.18 3.42 3ik7B1 ILE 219 HB -0.91 0.05 0.06 -0.04 1.89 1.05 3ik7B1 ILE 219 HG12 -0.32 -0.18 -0.61 -0.04 1.49 0.34 3ik7B1 ILE 219 HG13 -0.26 0.09 -0.25 -0.04 1.21 0.74 3ik7B1 ILE 219 HG23 -0.96 -0.02 -0.21 -0.04 0.93 -0.31 3ik7B1 ILE 219 HD13 -0.27 -0.02 -0.33 -0.04 0.88 0.21 3ik7B1 PHE 220 H -0.18 0.77 0.14 -0.55 8.34 8.52 3ik7B1 PHE 220 HA -0.07 0.15 0.76 -0.75 4.62 4.70 3ik7B1 PHE 220 HB2 -0.19 0.08 0.02 -0.04 3.15 3.02 3ik7B1 PHE 220 HB3 -0.11 -0.03 0.09 -0.04 3.06 2.96 3ik7B1 PHE 220 HD2 -0.17 0.05 0.02 -0.04 7.28 7.14 3ik7B1 PHE 220 HE2 -0.18 -0.03 -0.02 -0.04 7.38 7.11 3ik7B1 PHE 220 HZ -0.22 -0.05 -0.03 -0.04 7.32 6.98 3ik7B1 ARG 221 H 0.04 0.40 -0.15 -0.55 8.46 8.20 3ik7B1 ARG 221 HA 0.12 0.11 0.24 -0.75 4.34 4.06 3ik7B1 ARG 221 HB2 0.04 0.01 -0.29 -0.04 1.90 1.62 3ik7B1 ARG 221 HB3 0.05 -0.01 0.06 -0.04 1.80 1.86 3ik7B1 ARG 221 HG2 0.04 -0.05 0.05 -0.04 1.67 1.67 3ik7B1 ARG 221 HG3 0.03 0.09 0.02 -0.04 1.67 1.77 3ik7B1 ARG 221 HD2 0.04 -0.00 -0.02 -0.04 3.22 3.20 3ik7B1 ARG 221 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19