============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. HIS 6 0.900 37.497 83.669 96.800 -99.200 -91.000 HIS 7 0.900 34.078 84.442 99.190 -99.200 -91.000 TYR 8 0.840 29.194 88.126 92.571 -99.200 -91.000 TYR 10 0.840 28.910 76.441 91.916 -99.200 -91.000 TYR 20 0.840 19.797 76.829 86.028 -99.200 -91.000 PHE 28 1.000 25.545 79.251 84.431 -99.200 -91.000 HIS 34 0.900 14.904 75.576 78.077 -99.200 -91.000 TYR 51 0.840 7.254 107.233 86.927 -99.200 -91.000 PHE 52 1.000 10.967 103.315 79.125 -99.200 -91.000 TYR 56 0.840 11.466 98.785 82.016 -99.200 -91.000 HIS 59 0.900 9.736 93.901 86.242 -99.200 -91.000 HIS 61 0.900 20.375 90.928 85.967 -99.200 -91.000 PHE 65 1.000 20.160 86.903 83.116 -99.200 -91.000 PHE 69 1.000 23.484 84.147 86.992 -99.200 -91.000 TRP 71 1.040 24.201 86.872 91.497 -99.200 -91.000 TRP6 71 1.020 24.365 87.651 89.283 -99.200 -91.000 TYR 74 0.840 19.476 91.314 95.177 -99.200 -91.000 HIS 77 0.900 25.354 99.642 93.764 -99.200 -91.000 PHE 80 1.000 23.058 87.706 96.416 -99.200 -91.000 PHE 82 1.000 26.256 83.902 95.885 -99.200 -91.000 TRP 98 1.040 43.248 109.031 102.424 -99.200 -91.000 TRP6 98 1.020 43.185 110.309 104.365 -99.200 -91.000 PHE 102 1.000 31.422 115.482 104.694 -99.200 -91.000 PHE 133 1.000 15.070 106.658 70.192 -99.200 -91.000 PHE 141 1.000 23.989 99.937 73.702 -99.200 -91.000 HIS 148 0.900 30.700 94.581 82.171 -99.200 -91.000 PHE 150 1.000 21.405 94.520 86.304 -99.200 -91.000 PHE 161 1.000 16.341 101.195 80.143 -99.200 -91.000 PHE 162 1.000 19.476 102.151 75.847 -99.200 -91.000 HIS 171 0.900 11.724 107.867 66.524 -99.200 -91.000 PHE 175 1.000 19.636 97.320 70.464 -99.200 -91.000 HIS 201 0.900 27.117 100.264 59.339 -99.200 -91.000 PHE 203 1.000 22.030 102.553 68.880 -99.200 -91.000 PHE 218 1.000 22.752 87.085 55.976 -99.200 -91.000 HIS 220 0.900 13.233 82.919 55.441 -99.200 -91.000 TYR 243 0.840 30.857 97.712 52.062 -99.200 -91.000 TYR 247 0.840 25.851 87.026 44.349 -99.200 -91.000 PHE 255 1.000 23.961 92.503 46.796 -99.200 -91.000 TYR 263 0.840 28.449 85.682 56.301 -99.200 -91.000 HIS 270 0.900 20.783 100.384 46.690 -99.200 -91.000 PHE 287 1.000 26.536 97.095 46.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jk8B1 GLU 12 HA 0.07 -0.03 0.15 -0.75 4.29 3.73 2jk8B1 GLU 12 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2jk8B1 GLU 12 HB3 0.03 0.01 -0.08 -0.04 1.99 1.90 2jk8B1 GLU 12 HG2 0.02 -0.00 0.02 -0.04 2.34 2.34 2jk8B1 GLU 12 HG3 0.01 -0.01 0.00 -0.04 2.34 2.31 2jk8B1 ILE 13 H 0.02 0.07 0.03 -0.55 8.25 7.83 2jk8B1 ILE 13 HA 0.02 0.11 0.63 -0.75 4.18 4.18 2jk8B1 ILE 13 HB -0.01 -0.08 0.18 -0.04 1.89 1.94 2jk8B1 ILE 13 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.45 2jk8B1 ILE 13 HG13 0.00 -0.04 0.02 -0.04 1.21 1.14 2jk8B1 ILE 13 HG23 -0.04 0.00 -0.03 -0.04 0.93 0.83 2jk8B1 ILE 13 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 2jk8B1 ILE 14 H 0.00 0.05 0.06 -0.55 8.25 7.81 2jk8B1 ILE 14 HA 0.02 0.23 0.45 -0.75 4.18 4.13 2jk8B1 ILE 14 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 2jk8B1 ILE 14 HG12 -0.03 0.02 -0.13 -0.04 1.49 1.31 2jk8B1 ILE 14 HG13 -0.02 -0.06 0.02 -0.04 1.21 1.10 2jk8B1 ILE 14 HG23 -0.03 0.01 -0.33 -0.04 0.93 0.54 2jk8B1 ILE 14 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.77 2jk8B1 SER 15 H 0.04 0.49 0.28 -0.55 8.46 8.73 2jk8B1 SER 15 HA -0.08 0.21 0.72 -0.75 4.49 4.59 2jk8B1 SER 15 HB2 -0.18 0.17 -0.39 -0.04 3.95 3.51 2jk8B1 SER 15 HB3 -1.02 -0.07 -0.01 -0.04 3.93 2.78 2jk8B1 PRO 16 HA 0.03 0.11 0.66 -0.51 4.44 4.72 2jk8B1 PRO 16 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 2jk8B1 PRO 16 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 2jk8B1 PRO 16 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2jk8B1 PRO 16 HG3 -0.01 0.21 -0.24 -0.04 2.03 1.95 2jk8B1 PRO 16 HD2 -0.03 0.07 0.21 -0.04 3.68 3.89 2jk8B1 PRO 16 HD3 -0.04 0.20 0.10 -0.04 3.65 3.87 2jk8B1 HIS 17 H -0.10 0.14 -0.25 -0.55 8.41 7.65 2jk8B1 HIS 17 HA -0.05 0.09 0.40 -0.75 4.63 4.32 2jk8B1 HIS 17 HB2 -0.08 0.01 0.10 -0.04 3.26 3.26 2jk8B1 HIS 17 HB3 -0.12 -0.01 0.07 -0.04 3.20 3.10 2jk8B1 HIS 17 HD2 -0.06 0.01 -0.16 -0.04 6.97 6.72 2jk8B1 HIS 17 HE1 -0.10 0.06 -0.04 -0.04 7.75 7.64 2jk8B1 HIS 18 H -0.41 0.39 -0.51 -0.55 8.41 7.34 2jk8B1 HIS 18 HA -0.23 0.16 0.52 -0.75 4.63 4.33 2jk8B1 HIS 18 HB2 -0.24 0.14 -0.07 -0.04 3.26 3.06 2jk8B1 HIS 18 HB3 -0.20 -0.10 -0.08 -0.04 3.20 2.77 2jk8B1 HIS 18 HD2 -0.25 -0.00 -0.07 -0.04 6.97 6.60 2jk8B1 HIS 18 HE1 -0.13 0.36 0.03 -0.04 7.75 7.97 2jk8B1 TYR 19 H 0.05 0.38 -0.29 -0.55 8.29 7.88 2jk8B1 TYR 19 HA 0.07 0.04 0.55 -0.75 4.56 4.46 2jk8B1 TYR 19 HB2 -0.06 0.24 0.13 -0.04 3.06 3.32 2jk8B1 TYR 19 HB3 -0.05 -0.08 -0.02 -0.04 2.98 2.79 2jk8B1 TYR 19 HD2 -0.01 0.06 0.08 -0.04 7.15 7.24 2jk8B1 TYR 19 HE2 -0.79 0.01 -0.12 -0.04 6.85 5.90 2jk8B1 VAL 20 H 0.01 0.36 -0.34 -0.55 8.24 7.73 2jk8B1 VAL 20 HA -0.09 0.03 0.70 -0.75 4.13 4.01 2jk8B1 VAL 20 HB 0.04 -0.08 -0.26 -0.04 2.12 1.78 2jk8B1 VAL 20 HG13 0.06 0.05 -0.12 -0.04 0.97 0.92 2jk8B1 VAL 20 HG23 0.05 0.00 -0.55 -0.04 0.95 0.41 2jk8B1 TYR 21 H -0.02 0.35 0.08 -0.55 8.29 8.15 2jk8B1 TYR 21 HA -0.01 0.09 0.45 -0.75 4.56 4.34 2jk8B1 TYR 21 HB2 -0.00 -0.06 0.09 -0.04 3.06 3.04 2jk8B1 TYR 21 HB3 -0.00 0.05 0.03 -0.04 2.98 3.02 2jk8B1 TYR 21 HD2 -0.04 0.08 -0.01 -0.04 7.15 7.14 2jk8B1 TYR 21 HE2 -0.06 0.06 -0.05 -0.04 6.85 6.75 2jk8B1 PRO 22 HA 0.07 0.05 0.44 -0.51 4.44 4.50 2jk8B1 PRO 22 HB2 0.06 -0.01 0.07 -0.04 2.28 2.36 2jk8B1 PRO 22 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 2jk8B1 PRO 22 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2jk8B1 PRO 22 HG3 0.11 0.10 0.11 -0.04 2.03 2.31 2jk8B1 PRO 22 HD2 0.18 0.04 0.19 -0.04 3.68 4.05 2jk8B1 PRO 22 HD3 0.12 0.18 0.24 -0.04 3.65 4.15 2jk8B1 ASN 23 H 0.02 0.13 0.19 -0.55 8.53 8.32 2jk8B1 ASN 23 HA 0.01 -0.00 0.34 -0.75 4.76 4.36 2jk8B1 ASN 23 HB2 0.02 0.18 -0.03 -0.04 2.88 3.01 2jk8B1 ASN 23 HB3 0.02 -0.05 0.24 -0.04 2.79 2.96 2jk8B1 ASN 23 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2jk8B1 ASN 23 HD22 0.01 0.04 -0.12 -0.04 7.74 7.63 2jk8B1 THR 24 H 0.07 0.55 -0.23 -0.55 8.28 8.13 2jk8B1 THR 24 HA 0.05 0.15 0.83 -0.75 4.39 4.67 2jk8B1 THR 24 HB 0.08 -0.14 0.21 -0.04 4.32 4.43 2jk8B1 THR 24 HG23 0.05 0.06 -0.19 -0.04 1.22 1.10 2jk8B1 THR 25 H 0.07 0.10 0.12 -0.55 8.28 8.01 2jk8B1 THR 25 HA 0.06 0.27 0.78 -0.75 4.39 4.74 2jk8B1 THR 25 HB 0.05 0.03 0.17 -0.04 4.32 4.53 2jk8B1 THR 25 HG23 0.04 0.01 -0.09 -0.04 1.22 1.14 2jk8B1 THR 26 H 0.10 0.14 -0.11 -0.55 8.28 7.87 2jk8B1 THR 26 HA 0.12 0.09 0.71 -0.75 4.39 4.55 2jk8B1 THR 26 HB 0.15 -0.07 -0.06 -0.04 4.32 4.31 2jk8B1 THR 26 HG23 0.11 -0.02 0.08 -0.04 1.22 1.35 2jk8B1 LEU 27 H 0.06 0.08 0.13 -0.55 8.37 8.09 2jk8B1 LEU 27 HA 0.00 0.09 0.33 -0.75 4.35 4.02 2jk8B1 LEU 27 HB2 0.17 -0.10 0.04 -0.04 1.64 1.72 2jk8B1 LEU 27 HB3 0.17 0.13 -0.02 -0.04 1.64 1.88 2jk8B1 LEU 27 HG 0.10 -0.02 0.03 -0.04 1.64 1.72 2jk8B1 LEU 27 HD13 0.12 -0.01 -0.05 -0.04 0.93 0.95 2jk8B1 LEU 27 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 2jk8B1 LYS 28 H -0.13 0.81 0.41 -0.55 8.42 8.95 2jk8B1 LYS 28 HA -0.75 -0.00 0.50 -0.75 4.32 3.31 2jk8B1 LYS 28 HB2 -0.19 0.03 0.13 -0.04 1.87 1.80 2jk8B1 LYS 28 HB3 -0.34 -0.08 -0.02 -0.04 1.79 1.31 2jk8B1 LYS 28 HG2 -1.36 -0.06 -0.11 -0.04 1.46 -0.11 2jk8B1 LYS 28 HG3 -0.59 0.05 -0.41 -0.04 1.46 0.47 2jk8B1 LYS 28 HD2 -1.21 0.08 -0.04 -0.04 1.69 0.48 2jk8B1 LYS 28 HD3 -0.75 -0.14 -0.05 -0.04 1.68 0.69 2jk8B1 LYS 28 HE2 -0.34 -0.10 -0.13 -0.04 2.99 2.38 2jk8B1 LYS 28 HE3 -0.34 0.16 -0.34 -0.04 2.99 2.43 2jk8B1 ASN 29 H 0.09 0.15 0.25 -0.55 8.53 8.48 2jk8B1 ASN 29 HA 0.03 0.25 1.06 -0.75 4.76 5.34 2jk8B1 ASN 29 HB2 -0.18 -0.00 0.18 -0.04 2.88 2.84 2jk8B1 ASN 29 HB3 -0.22 0.13 -0.16 -0.04 2.79 2.50 2jk8B1 ASN 29 HD21 0.09 0.41 0.14 -0.04 7.03 7.63 2jk8B1 ASN 29 HD22 -0.47 0.35 0.03 -0.04 7.74 7.62 2jk8B1 LYS 30 H -0.34 0.94 0.31 -0.55 8.42 8.78 2jk8B1 LYS 30 HA -0.05 0.03 0.34 -0.75 4.32 3.90 2jk8B1 LYS 30 HB2 -0.43 0.18 -0.09 -0.04 1.87 1.49 2jk8B1 LYS 30 HB3 -0.15 0.01 -0.02 -0.04 1.79 1.59 2jk8B1 LYS 30 HG2 -0.05 -0.07 -0.11 -0.04 1.46 1.20 2jk8B1 LYS 30 HG3 -0.14 -0.10 -0.48 -0.04 1.46 0.70 2jk8B1 LYS 30 HD2 -0.14 0.00 -0.35 -0.04 1.69 1.16 2jk8B1 LYS 30 HD3 -0.07 -0.04 -0.08 -0.04 1.68 1.45 2jk8B1 LYS 30 HE2 -0.05 -0.00 -0.20 -0.04 2.99 2.70 2jk8B1 LYS 30 HE3 -0.03 0.13 0.03 -0.04 2.99 3.08 2jk8B1 TYR 31 H -0.40 0.03 -0.24 -0.55 8.29 7.12 2jk8B1 TYR 31 HA 0.04 0.19 0.65 -0.75 4.56 4.69 2jk8B1 TYR 31 HB2 0.11 -0.14 -0.01 -0.04 3.06 2.98 2jk8B1 TYR 31 HB3 0.06 0.02 0.08 -0.04 2.98 3.10 2jk8B1 TYR 31 HD2 0.17 0.00 0.01 -0.04 7.15 7.29 2jk8B1 TYR 31 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2jk8B1 GLY 32 H 0.12 0.35 -0.23 -0.55 8.43 8.12 2jk8B1 GLY 32 HA2 0.14 0.05 0.28 -0.51 4.01 3.97 2jk8B1 GLY 32 HA3 0.07 0.12 0.54 -0.51 4.01 4.22 2jk8B1 ILE 33 H 0.19 0.01 -0.18 -0.55 8.25 7.73 2jk8B1 ILE 33 HA 0.02 0.10 0.63 -0.75 4.18 4.17 2jk8B1 ILE 33 HB 0.31 -0.01 0.08 -0.04 1.89 2.22 2jk8B1 ILE 33 HG12 0.07 0.01 -0.07 -0.04 1.49 1.47 2jk8B1 ILE 33 HG13 0.17 0.08 -0.22 -0.04 1.21 1.20 2jk8B1 ILE 33 HG23 0.16 -0.02 -0.18 -0.04 0.93 0.85 2jk8B1 ILE 33 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2jk8B1 LYS 34 H -0.10 0.14 0.18 -0.55 8.42 8.09 2jk8B1 LYS 34 HA -0.17 0.21 0.63 -0.75 4.32 4.24 2jk8B1 LYS 34 HB2 -0.16 -0.02 0.12 -0.04 1.87 1.76 2jk8B1 LYS 34 HB3 -0.12 0.00 0.02 -0.04 1.79 1.65 2jk8B1 LYS 34 HG2 -0.63 0.02 -0.01 -0.04 1.46 0.80 2jk8B1 LYS 34 HG3 -1.01 0.01 -0.17 -0.04 1.46 0.25 2jk8B1 LYS 34 HD2 -0.23 0.00 0.03 -0.04 1.69 1.45 2jk8B1 LYS 34 HD3 -0.18 0.00 0.00 -0.04 1.68 1.46 2jk8B1 LYS 34 HE2 -0.63 -0.00 -0.03 -0.04 2.99 2.29 2jk8B1 LYS 34 HE3 -0.19 0.01 0.01 -0.04 2.99 2.78 2jk8B1 ASN 35 H 0.02 0.02 0.02 -0.55 8.53 8.04 2jk8B1 ASN 35 HA 0.05 0.13 0.61 -0.75 4.76 4.79 2jk8B1 ASN 35 HB2 0.02 0.11 0.12 -0.04 2.88 3.09 2jk8B1 ASN 35 HB3 0.05 -0.05 0.10 -0.04 2.79 2.85 2jk8B1 ASN 35 HD21 0.03 0.04 0.04 -0.04 7.03 7.10 2jk8B1 ASN 35 HD22 0.02 0.09 0.05 -0.04 7.74 7.86 2jk8B1 LEU 36 H 0.09 0.18 0.20 -0.55 8.37 8.30 2jk8B1 LEU 36 HA 0.26 0.16 0.32 -0.75 4.35 4.33 2jk8B1 LEU 36 HB2 0.12 0.06 0.12 -0.04 1.64 1.90 2jk8B1 LEU 36 HB3 0.10 -0.07 0.17 -0.04 1.64 1.80 2jk8B1 LEU 36 HG 0.13 -0.01 -0.17 -0.04 1.64 1.56 2jk8B1 LEU 36 HD13 0.23 0.01 -0.01 -0.04 0.93 1.12 2jk8B1 LEU 36 HD23 0.09 0.01 -0.01 -0.04 0.89 0.94 2jk8B1 ASN 37 H 0.08 0.12 0.02 -0.55 8.53 8.20 2jk8B1 ASN 37 HA 0.06 0.11 0.36 -0.75 4.76 4.54 2jk8B1 ASN 37 HB2 0.04 -0.06 0.10 -0.04 2.88 2.93 2jk8B1 ASN 37 HB3 0.03 0.07 -0.12 -0.04 2.79 2.73 2jk8B1 ASN 37 HD21 0.03 0.06 0.01 -0.04 7.03 7.08 2jk8B1 ASN 37 HD22 0.03 -0.01 0.03 -0.04 7.74 7.74 2jk8B1 ALA 38 H 0.07 0.03 -0.36 -0.55 8.40 7.59 2jk8B1 ALA 38 HA 0.01 0.09 0.39 -0.75 4.34 4.08 2jk8B1 ALA 38 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2jk8B1 PHE 39 H 0.25 0.55 -0.17 -0.55 8.34 8.42 2jk8B1 PHE 39 HA 0.06 -0.02 0.42 -0.75 4.62 4.33 2jk8B1 PHE 39 HB2 0.15 0.04 0.04 -0.04 3.15 3.34 2jk8B1 PHE 39 HB3 0.11 0.13 0.14 -0.04 3.06 3.40 2jk8B1 PHE 39 HD2 0.24 -0.05 0.01 -0.04 7.28 7.44 2jk8B1 PHE 39 HE2 0.08 -0.03 -0.04 -0.04 7.38 7.35 2jk8B1 PHE 39 HZ 0.25 -0.01 -0.09 -0.04 7.32 7.43 2jk8B1 LEU 40 H 0.05 0.64 -0.15 -0.55 8.37 8.36 2jk8B1 LEU 40 HA -0.47 0.00 0.31 -0.75 4.35 3.44 2jk8B1 LEU 40 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 2jk8B1 LEU 40 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2jk8B1 LEU 40 HG 0.15 0.07 0.03 -0.04 1.64 1.85 2jk8B1 LEU 40 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.89 2jk8B1 LEU 40 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2jk8B1 GLU 41 H -0.07 0.42 -0.33 -0.55 8.60 8.07 2jk8B1 GLU 41 HA -0.06 0.05 0.63 -0.75 4.29 4.15 2jk8B1 GLU 41 HB2 -0.06 0.18 0.23 -0.04 2.09 2.40 2jk8B1 GLU 41 HB3 -0.07 -0.04 0.01 -0.04 1.99 1.85 2jk8B1 GLU 41 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 2jk8B1 GLU 41 HG3 -0.02 0.15 0.07 -0.04 2.34 2.50 2jk8B1 LYS 42 H -0.14 0.52 0.05 -0.55 8.42 8.29 2jk8B1 LYS 42 HA -0.16 0.03 0.46 -0.75 4.32 3.89 2jk8B1 LYS 42 HB2 -0.27 0.08 0.17 -0.04 1.87 1.80 2jk8B1 LYS 42 HB3 -0.57 0.04 0.09 -0.04 1.79 1.30 2jk8B1 LYS 42 HG2 -0.97 0.00 -0.00 -0.04 1.46 0.44 2jk8B1 LYS 42 HG3 -0.32 -0.02 0.08 -0.04 1.46 1.16 2jk8B1 LYS 42 HD2 -0.60 -0.03 0.01 -0.04 1.69 1.03 2jk8B1 LYS 42 HD3 -0.58 0.03 0.01 -0.04 1.68 1.11 2jk8B1 LYS 42 HE2 -0.20 -0.00 0.02 -0.04 2.99 2.76 2jk8B1 LYS 42 HE3 -0.19 -0.01 0.02 -0.04 2.99 2.76 2jk8B1 CYS 43 H -0.29 0.68 -0.08 -0.55 8.50 8.27 2jk8B1 CYS 43 HA -0.03 0.01 0.35 -0.75 4.58 4.15 2jk8B1 CYS 43 HB2 -0.59 0.00 0.06 -0.04 2.97 2.41 2jk8B1 CYS 43 HB3 -0.47 0.06 0.11 -0.04 2.97 2.63 2jk8B1 SER 44 H -0.12 0.38 -0.39 -0.55 8.46 7.78 2jk8B1 SER 44 HA -0.06 -0.03 0.39 -0.75 4.49 4.04 2jk8B1 SER 44 HB2 -0.05 0.05 0.18 -0.04 3.95 4.09 2jk8B1 SER 44 HB3 -0.05 0.13 0.25 -0.04 3.93 4.23 2jk8B1 HIS 45 H 0.02 0.51 -0.13 -0.55 8.41 8.27 2jk8B1 HIS 45 HA -0.07 0.01 0.47 -0.75 4.63 4.28 2jk8B1 HIS 45 HB2 -0.09 -0.01 0.12 -0.04 3.26 3.25 2jk8B1 HIS 45 HB3 -0.12 0.11 0.23 -0.04 3.20 3.37 2jk8B1 HIS 45 HD2 -0.10 0.01 -0.03 -0.04 6.97 6.80 2jk8B1 HIS 45 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.64 2jk8B1 ASP 46 H -0.07 0.62 -0.00 -0.55 8.40 8.40 2jk8B1 ASP 46 HA -0.30 0.02 0.52 -0.75 4.63 4.11 2jk8B1 ASP 46 HB2 -0.02 0.10 0.13 -0.04 2.71 2.88 2jk8B1 ASP 46 HB3 -0.08 -0.02 -0.01 -0.04 2.70 2.55 2jk8B1 THR 47 H -0.16 0.60 -0.05 -0.55 8.28 8.12 2jk8B1 THR 47 HA -0.33 0.19 0.60 -0.75 4.39 4.10 2jk8B1 THR 47 HB -0.33 -0.10 0.06 -0.04 4.32 3.91 2jk8B1 THR 47 HG23 -0.49 0.05 0.03 -0.04 1.22 0.77 2jk8B1 ALA 48 H -0.14 0.46 -0.18 -0.55 8.40 7.99 2jk8B1 ALA 48 HA -0.09 0.01 0.53 -0.75 4.34 4.03 2jk8B1 ALA 48 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 2jk8B1 LYS 49 H -0.20 0.36 -0.18 -0.55 8.42 7.85 2jk8B1 LYS 49 HA -0.11 0.03 0.60 -0.75 4.32 4.09 2jk8B1 LYS 49 HB2 -0.26 0.13 0.23 -0.04 1.87 1.93 2jk8B1 LYS 49 HB3 -0.15 0.01 -0.04 -0.04 1.79 1.56 2jk8B1 LYS 49 HG2 -0.11 -0.04 0.06 -0.04 1.46 1.33 2jk8B1 LYS 49 HG3 -0.24 0.01 0.06 -0.04 1.46 1.25 2jk8B1 LYS 49 HD2 -0.17 0.02 0.02 -0.04 1.69 1.52 2jk8B1 LYS 49 HD3 -0.10 -0.03 0.00 -0.04 1.68 1.52 2jk8B1 LYS 49 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 2jk8B1 LYS 49 HE3 -0.76 0.05 -0.04 -0.04 2.99 2.20 2jk8B1 ALA 50 H -0.17 0.51 -0.03 -0.55 8.40 8.16 2jk8B1 ALA 50 HA -0.11 -0.00 0.40 -0.75 4.34 3.87 2jk8B1 ALA 50 HB3 -0.20 0.05 0.20 -0.04 1.41 1.42 2jk8B1 MET 51 H -0.13 0.56 -0.19 -0.55 8.47 8.16 2jk8B1 MET 51 HA -0.06 -0.03 0.32 -0.75 4.52 3.99 2jk8B1 MET 51 HB2 -0.07 0.14 0.17 -0.04 2.15 2.35 2jk8B1 MET 51 HB3 -0.03 -0.02 -0.06 -0.04 2.03 1.87 2jk8B1 MET 51 HG2 -0.10 0.13 0.06 -0.04 2.63 2.68 2jk8B1 MET 51 HG3 -0.04 -0.06 0.01 -0.04 2.56 2.44 2jk8B1 MET 51 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 2jk8B1 ILE 52 H -0.06 0.38 -0.22 -0.55 8.25 7.80 2jk8B1 ILE 52 HA -0.02 -0.02 0.38 -0.75 4.18 3.77 2jk8B1 ILE 52 HB -0.05 0.27 0.20 -0.04 1.89 2.27 2jk8B1 ILE 52 HG12 -0.03 -0.04 0.07 -0.04 1.49 1.44 2jk8B1 ILE 52 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.17 2jk8B1 ILE 52 HG23 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2jk8B1 ILE 52 HD13 -0.04 0.07 0.12 -0.04 0.88 0.99 2jk8B1 ASN 53 H -0.04 0.39 -0.16 -0.55 8.53 8.18 2jk8B1 ASN 53 HA -0.01 0.01 0.40 -0.75 4.76 4.40 2jk8B1 ASN 53 HB2 -0.04 0.15 0.15 -0.04 2.88 3.09 2jk8B1 ASN 53 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.67 2jk8B1 ASN 53 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 2jk8B1 ASN 53 HD22 -0.04 0.01 0.01 -0.04 7.74 7.67 2jk8B1 LEU 54 H -0.03 0.64 0.00 -0.55 8.37 8.44 2jk8B1 LEU 54 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 2jk8B1 LEU 54 HB2 -0.04 0.10 0.07 -0.04 1.64 1.72 2jk8B1 LEU 54 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.52 2jk8B1 LEU 54 HG -0.07 0.01 -0.04 -0.04 1.64 1.51 2jk8B1 LEU 54 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.74 2jk8B1 LEU 54 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 2jk8B1 ARG 55 H 0.01 0.69 -0.13 -0.55 8.46 8.48 2jk8B1 ARG 55 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 2jk8B1 ARG 55 HB2 0.01 0.19 0.08 -0.04 1.90 2.14 2jk8B1 ARG 55 HB3 0.03 -0.07 0.06 -0.04 1.80 1.78 2jk8B1 ARG 55 HG2 0.04 -0.07 0.00 -0.04 1.67 1.61 2jk8B1 ARG 55 HG3 0.02 0.15 -0.05 -0.04 1.67 1.75 2jk8B1 ARG 55 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2jk8B1 ARG 55 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2jk8B1 GLU 56 H 0.02 0.35 -0.58 -0.55 8.60 7.84 2jk8B1 GLU 56 HA 0.02 0.07 0.71 -0.75 4.29 4.33 2jk8B1 GLU 56 HB2 0.01 0.15 0.13 -0.04 2.09 2.34 2jk8B1 GLU 56 HB3 0.01 -0.12 0.07 -0.04 1.99 1.90 2jk8B1 GLU 56 HG2 0.00 0.32 0.08 -0.04 2.34 2.70 2jk8B1 GLU 56 HG3 0.00 -0.12 0.00 -0.04 2.34 2.18 2jk8B1 GLU 57 H 0.04 0.30 -0.07 -0.55 8.60 8.33 2jk8B1 GLU 57 HA 0.03 -0.03 0.42 -0.75 4.29 3.96 2jk8B1 GLU 57 HB2 0.06 -0.11 0.12 -0.04 2.09 2.11 2jk8B1 GLU 57 HB3 0.06 0.03 0.12 -0.04 1.99 2.16 2jk8B1 GLU 57 HG2 0.12 0.12 -0.04 -0.04 2.34 2.49 2jk8B1 GLU 57 HG3 0.08 0.15 -0.17 -0.04 2.34 2.36 2jk8B1 SER 58 H 0.01 0.01 0.14 -0.55 8.46 8.07 2jk8B1 SER 58 HA 0.00 0.10 0.52 -0.75 4.49 4.36 2jk8B1 SER 58 HB2 -0.03 -0.08 0.10 -0.04 3.95 3.90 2jk8B1 SER 58 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 2jk8B1 LEU 59 H -0.01 0.09 0.15 -0.55 8.37 8.05 2jk8B1 LEU 59 HA -0.05 0.07 0.38 -0.75 4.35 4.00 2jk8B1 LEU 59 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 2jk8B1 LEU 59 HB3 0.05 0.09 0.04 -0.04 1.64 1.78 2jk8B1 LEU 59 HG 0.04 -0.01 0.09 -0.04 1.64 1.72 2jk8B1 LEU 59 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.93 2jk8B1 LEU 59 HD23 0.13 0.02 0.02 -0.04 0.89 1.02 2jk8B1 PRO 60 HA -0.31 0.06 0.27 -0.51 4.44 3.96 2jk8B1 PRO 60 HB2 -0.66 -0.01 0.07 -0.04 2.28 1.64 2jk8B1 PRO 60 HB3 -0.59 -0.01 0.11 -0.04 2.02 1.49 2jk8B1 PRO 60 HG2 -2.01 0.03 -0.18 -0.04 2.03 -0.17 2jk8B1 PRO 60 HG3 -2.52 -0.04 0.05 -0.04 2.03 -0.52 2jk8B1 PRO 60 HD2 -0.60 0.12 0.09 -0.04 3.68 3.25 2jk8B1 PRO 60 HD3 -0.47 0.15 0.17 -0.04 3.65 3.46 2jk8B1 GLU 61 H -0.37 0.03 0.15 -0.55 8.60 7.87 2jk8B1 GLU 61 HA -0.15 0.24 0.79 -0.75 4.29 4.42 2jk8B1 GLU 61 HB2 -0.30 0.02 0.11 -0.04 2.09 1.87 2jk8B1 GLU 61 HB3 -0.77 -0.08 0.08 -0.04 1.99 1.18 2jk8B1 GLU 61 HG2 -0.08 0.01 -0.02 -0.04 2.34 2.21 2jk8B1 GLU 61 HG3 -0.11 0.05 0.05 -0.04 2.34 2.28 2jk8B1 TYR 62 H -0.39 0.02 0.08 -0.55 8.29 7.44 2jk8B1 TYR 62 HA -0.00 0.23 0.84 -0.75 4.56 4.88 2jk8B1 TYR 62 HB2 -0.07 -0.07 0.03 -0.04 3.06 2.91 2jk8B1 TYR 62 HB3 0.00 0.01 -0.06 -0.04 2.98 2.89 2jk8B1 TYR 62 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.03 2jk8B1 TYR 62 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 2jk8B1 PHE 63 H 0.31 0.25 0.01 -0.55 8.34 8.36 2jk8B1 PHE 63 HA -0.01 0.15 0.87 -0.75 4.62 4.88 2jk8B1 PHE 63 HB2 0.02 -0.01 0.15 -0.04 3.15 3.27 2jk8B1 PHE 63 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 2jk8B1 PHE 63 HD2 -0.41 -0.03 -0.11 -0.04 7.28 6.68 2jk8B1 PHE 63 HE2 -0.15 0.05 -0.16 -0.04 7.38 7.08 2jk8B1 PHE 63 HZ -0.13 0.11 -0.10 -0.04 7.32 7.16 2jk8B1 ASP 64 H 0.29 0.18 0.03 -0.55 8.40 8.35 2jk8B1 ASP 64 HA 0.21 0.28 0.81 -0.75 4.63 5.18 2jk8B1 ASP 64 HB2 0.10 -0.11 0.16 -0.04 2.71 2.82 2jk8B1 ASP 64 HB3 0.10 0.18 -0.05 -0.04 2.70 2.89 2jk8B1 THR 65 H 0.08 0.24 0.16 -0.55 8.28 8.22 2jk8B1 THR 65 HA 0.03 0.11 0.41 -0.75 4.39 4.18 2jk8B1 THR 65 HB -0.04 0.05 0.08 -0.04 4.32 4.37 2jk8B1 THR 65 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 2jk8B1 ALA 66 H 0.12 0.08 -0.20 -0.55 8.40 7.85 2jk8B1 ALA 66 HA 0.12 0.12 0.42 -0.75 4.34 4.25 2jk8B1 ALA 66 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 2jk8B1 TYR 67 H 0.30 0.09 -0.31 -0.55 8.29 7.82 2jk8B1 TYR 67 HA 0.13 0.10 0.58 -0.75 4.56 4.61 2jk8B1 TYR 67 HB2 0.04 0.01 0.16 -0.04 3.06 3.22 2jk8B1 TYR 67 HB3 0.27 0.13 0.21 -0.04 2.98 3.55 2jk8B1 TYR 67 HD2 0.10 -0.04 0.02 -0.04 7.15 7.19 2jk8B1 TYR 67 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.83 2jk8B1 LEU 68 H 0.30 0.39 -0.01 -0.55 8.37 8.51 2jk8B1 LEU 68 HA 0.12 0.05 0.38 -0.75 4.35 4.14 2jk8B1 LEU 68 HB2 -0.10 -0.01 0.10 -0.04 1.64 1.59 2jk8B1 LEU 68 HB3 0.07 0.12 0.11 -0.04 1.64 1.90 2jk8B1 LEU 68 HG 0.24 -0.02 -0.11 -0.04 1.64 1.71 2jk8B1 LEU 68 HD13 -0.41 0.01 -0.06 -0.04 0.93 0.43 2jk8B1 LEU 68 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.57 2jk8B1 CYS 69 H 0.20 0.59 -0.28 -0.55 8.50 8.46 2jk8B1 CYS 69 HA 0.39 0.01 0.36 -0.75 4.58 4.59 2jk8B1 CYS 69 HB2 0.17 0.06 0.17 -0.04 2.97 3.32 2jk8B1 CYS 69 HB3 0.17 0.10 0.06 -0.04 2.97 3.26 2jk8B1 HIS 70 H 0.22 0.47 -0.12 -0.55 8.41 8.44 2jk8B1 HIS 70 HA 0.06 -0.02 0.40 -0.75 4.63 4.32 2jk8B1 HIS 70 HB2 0.10 0.01 0.16 -0.04 3.26 3.49 2jk8B1 HIS 70 HB3 0.06 0.10 0.24 -0.04 3.20 3.55 2jk8B1 HIS 70 HD2 0.04 0.04 -0.16 -0.04 6.97 6.84 2jk8B1 HIS 70 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 2jk8B1 ILE 71 H -0.01 0.61 -0.17 -0.55 8.25 8.13 2jk8B1 ILE 71 HA -0.12 0.04 0.43 -0.75 4.18 3.77 2jk8B1 ILE 71 HB -0.01 0.18 0.17 -0.04 1.89 2.19 2jk8B1 ILE 71 HG12 -0.15 -0.00 -0.03 -0.04 1.49 1.27 2jk8B1 ILE 71 HG13 -0.43 0.03 0.00 -0.04 1.21 0.77 2jk8B1 ILE 71 HG23 0.02 -0.00 -0.11 -0.04 0.93 0.79 2jk8B1 ILE 71 HD13 -0.31 -0.01 -0.11 -0.04 0.88 0.41 2jk8B1 HIS 72 H 0.08 0.56 -0.06 -0.55 8.41 8.44 2jk8B1 HIS 72 HA 0.01 -0.06 0.35 -0.75 4.63 4.16 2jk8B1 HIS 72 HB2 -0.63 0.02 0.10 -0.04 3.26 2.72 2jk8B1 HIS 72 HB3 -0.37 0.11 0.11 -0.04 3.20 3.01 2jk8B1 HIS 72 HD2 -0.40 -0.03 -0.09 -0.04 6.97 6.40 2jk8B1 HIS 72 HE1 0.06 -0.10 -0.02 -0.04 7.75 7.64 2jk8B1 GLN 73 H 0.05 0.76 -0.20 -0.55 8.47 8.53 2jk8B1 GLN 73 HA 0.07 -0.12 0.08 -0.75 4.36 3.64 2jk8B1 GLN 73 HB2 0.08 0.15 0.08 -0.04 2.15 2.42 2jk8B1 GLN 73 HB3 -0.06 0.12 0.09 -0.04 2.02 2.12 2jk8B1 GLN 73 HG2 0.09 -0.13 0.01 -0.04 2.40 2.32 2jk8B1 GLN 73 HG3 0.09 -0.02 -0.00 -0.04 2.39 2.42 2jk8B1 GLN 73 HE21 0.00 0.01 -0.06 -0.04 6.97 6.88 2jk8B1 GLN 73 HE22 0.02 -0.05 -0.00 -0.04 7.69 7.61 2jk8B1 GLN 74 H -0.20 0.63 -0.19 -0.55 8.47 8.16 2jk8B1 GLN 74 HA -0.15 -0.02 0.40 -0.75 4.36 3.84 2jk8B1 GLN 74 HB2 -0.23 0.11 0.17 -0.04 2.15 2.15 2jk8B1 GLN 74 HB3 -0.17 -0.07 0.04 -0.04 2.02 1.78 2jk8B1 GLN 74 HG2 -0.63 0.17 0.11 -0.04 2.40 2.01 2jk8B1 GLN 74 HG3 -0.56 -0.05 -0.00 -0.04 2.39 1.74 2jk8B1 GLN 74 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 2jk8B1 GLN 74 HE22 -0.15 -0.02 -0.10 -0.04 7.69 7.37 2jk8B1 LEU 75 H -0.21 0.51 -0.21 -0.55 8.37 7.92 2jk8B1 LEU 75 HA -0.35 0.04 0.59 -0.75 4.35 3.87 2jk8B1 LEU 75 HB2 -0.45 0.11 0.14 -0.04 1.64 1.40 2jk8B1 LEU 75 HB3 -1.15 -0.11 -0.02 -0.04 1.64 0.32 2jk8B1 LEU 75 HG -0.18 0.16 -0.06 -0.04 1.64 1.52 2jk8B1 LEU 75 HD13 -0.11 -0.03 -0.16 -0.04 0.93 0.59 2jk8B1 LEU 75 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.57 2jk8B1 PHE 76 H -0.16 0.60 -0.05 -0.55 8.34 8.18 2jk8B1 PHE 76 HA -0.24 0.13 0.82 -0.75 4.62 4.59 2jk8B1 PHE 76 HB2 -0.36 0.19 0.08 -0.04 3.15 3.02 2jk8B1 PHE 76 HB3 -0.27 -0.19 0.17 -0.04 3.06 2.72 2jk8B1 PHE 76 HD2 -0.60 0.12 0.04 -0.04 7.28 6.79 2jk8B1 PHE 76 HE2 -0.14 0.01 -0.00 -0.04 7.38 7.21 2jk8B1 PHE 76 HZ -0.02 -0.13 0.01 -0.04 7.32 7.15 2jk8B1 LYS 77 H -0.11 0.37 -0.18 -0.55 8.42 7.95 2jk8B1 LYS 77 HA -0.04 0.02 0.41 -0.75 4.32 3.96 2jk8B1 LYS 77 HB2 -0.03 -0.06 0.06 -0.04 1.87 1.81 2jk8B1 LYS 77 HB3 -0.05 0.26 0.15 -0.04 1.79 2.11 2jk8B1 LYS 77 HG2 -0.10 0.02 -0.01 -0.04 1.46 1.34 2jk8B1 LYS 77 HG3 -0.05 -0.04 -0.13 -0.04 1.46 1.20 2jk8B1 LYS 77 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 2jk8B1 LYS 77 HD3 -0.05 -0.02 0.01 -0.04 1.68 1.58 2jk8B1 LYS 77 HE2 -0.09 -0.02 0.10 -0.04 2.99 2.95 2jk8B1 LYS 77 HE3 -0.11 0.19 0.08 -0.04 2.99 3.11 2jk8B1 ASN 78 H -0.10 0.13 -0.31 -0.55 8.53 7.71 2jk8B1 ASN 78 HA -0.07 0.18 0.59 -0.75 4.76 4.71 2jk8B1 ASN 78 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.80 2jk8B1 ASN 78 HB3 0.06 -0.02 0.09 -0.04 2.79 2.88 2jk8B1 ASN 78 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.94 2jk8B1 ASN 78 HD22 -0.07 0.05 -0.02 -0.04 7.74 7.65 2jk8B1 THR 79 H -0.21 0.52 -0.31 -0.55 8.28 7.73 2jk8B1 THR 79 HA -0.75 0.08 0.82 -0.75 4.39 3.79 2jk8B1 THR 79 HB -0.43 0.07 0.18 -0.04 4.32 4.10 2jk8B1 THR 79 HG23 -0.81 -0.02 -0.08 -0.04 1.22 0.27 2jk8B1 PHE 80 H -0.33 0.55 0.21 -0.55 8.34 8.22 2jk8B1 PHE 80 HA -0.42 0.17 0.98 -0.75 4.62 4.59 2jk8B1 PHE 80 HB2 -1.03 0.05 0.00 -0.04 3.15 2.13 2jk8B1 PHE 80 HB3 -2.16 -0.12 -0.02 -0.04 3.06 0.72 2jk8B1 PHE 80 HD2 -0.63 0.15 0.00 -0.04 7.28 6.76 2jk8B1 PHE 80 HE2 -0.22 0.01 -0.16 -0.04 7.38 6.98 2jk8B1 PHE 80 HZ 0.32 -0.04 -0.09 -0.04 7.32 7.47 2jk8B1 GLU 81 H -0.12 0.20 0.12 -0.55 8.60 8.26 2jk8B1 GLU 81 HA -0.03 0.18 0.51 -0.75 4.29 4.20 2jk8B1 GLU 81 HB2 0.18 0.00 0.05 -0.04 2.09 2.28 2jk8B1 GLU 81 HB3 0.25 0.05 0.04 -0.04 1.99 2.29 2jk8B1 GLU 81 HG2 0.09 0.07 0.01 -0.04 2.34 2.47 2jk8B1 GLU 81 HG3 0.13 -0.02 -0.02 -0.04 2.34 2.38 2jk8B1 TRP 82 H -0.96 0.06 -0.24 -0.55 7.97 6.28 2jk8B1 TRP 82 HA -0.98 0.20 0.58 -0.75 4.62 3.67 2jk8B1 TRP 82 HB2 -0.68 0.06 0.09 -0.04 3.23 2.66 2jk8B1 TRP 82 HB3 -2.50 0.04 -0.05 -0.04 3.23 0.67 2jk8B1 TRP 82 HD1 -0.72 -0.01 -0.04 -0.04 7.22 6.41 2jk8B1 TRP 82 HE1 0.09 0.11 0.03 -0.04 10.20 10.38 2jk8B1 TRP 82 HE3 -0.10 0.08 -0.11 -0.04 7.59 7.42 2jk8B1 TRP 82 HZ2 -1.06 0.04 -0.07 -0.04 7.44 6.32 2jk8B1 TRP 82 HZ3 -0.12 0.08 0.00 -0.04 7.13 7.04 2jk8B1 TRP 82 HH2 -0.80 -0.06 -0.13 -0.04 7.19 6.17 2jk8B1 ALA 83 H -0.10 0.32 -0.74 -0.55 8.40 7.33 2jk8B1 ALA 83 HA 0.01 -0.02 0.11 -0.75 4.34 3.69 2jk8B1 ALA 83 HB3 0.04 0.07 -0.02 -0.04 1.41 1.46 2jk8B1 GLY 84 H 0.37 0.11 -0.14 -0.55 8.43 8.22 2jk8B1 GLY 84 HA2 0.23 0.15 0.46 -0.51 4.01 4.35 2jk8B1 GLY 84 HA3 0.17 -0.04 0.32 -0.51 4.01 3.96 2jk8B1 TYR 85 H 0.51 0.62 -0.44 -0.55 8.29 8.43 2jk8B1 TYR 85 HA 0.16 0.05 0.54 -0.75 4.56 4.55 2jk8B1 TYR 85 HB2 0.17 0.19 0.06 -0.04 3.06 3.44 2jk8B1 TYR 85 HB3 0.07 0.11 -0.17 -0.04 2.98 2.96 2jk8B1 TYR 85 HD2 0.17 -0.03 -0.25 -0.04 7.15 6.99 2jk8B1 TYR 85 HE2 0.17 -0.00 -0.06 -0.04 6.85 6.91 2jk8B1 LEU 86 H 0.10 0.08 0.17 -0.55 8.37 8.16 2jk8B1 LEU 86 HA -0.07 0.20 0.59 -0.75 4.35 4.32 2jk8B1 LEU 86 HB2 0.09 -0.06 0.09 -0.04 1.64 1.72 2jk8B1 LEU 86 HB3 0.06 0.02 0.11 -0.04 1.64 1.79 2jk8B1 LEU 86 HG 0.02 0.02 -0.01 -0.04 1.64 1.63 2jk8B1 LEU 86 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2jk8B1 LEU 86 HD23 -0.49 0.01 -0.10 -0.04 0.89 0.26 2jk8B1 ARG 87 H -0.07 0.60 0.30 -0.55 8.46 8.74 2jk8B1 ARG 87 HA -0.11 0.13 0.19 -0.75 4.34 3.80 2jk8B1 ARG 87 HB2 -0.14 -0.01 0.01 -0.04 1.90 1.72 2jk8B1 ARG 87 HB3 -0.21 -0.14 -0.03 -0.04 1.80 1.39 2jk8B1 ARG 87 HG2 -0.07 0.12 -0.00 -0.04 1.67 1.67 2jk8B1 ARG 87 HG3 -0.04 -0.07 -0.18 -0.04 1.67 1.33 2jk8B1 ARG 87 HD2 -0.14 -0.11 -0.33 -0.04 3.22 2.59 2jk8B1 ARG 87 HD3 -0.07 0.53 -0.11 -0.04 3.22 3.54 2jk8B1 HIS 88 H 0.15 0.02 -0.33 -0.55 8.41 7.70 2jk8B1 HIS 88 HA -0.03 0.12 0.36 -0.75 4.63 4.32 2jk8B1 HIS 88 HB2 -0.03 -0.00 0.07 -0.04 3.26 3.25 2jk8B1 HIS 88 HB3 -0.05 -0.04 0.02 -0.04 3.20 3.08 2jk8B1 HIS 88 HD2 -0.02 0.02 -0.15 -0.04 6.97 6.78 2jk8B1 HIS 88 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 2jk8B1 ILE 89 H -0.32 0.27 -0.32 -0.55 8.25 7.33 2jk8B1 ILE 89 HA -0.12 0.16 0.87 -0.75 4.18 4.34 2jk8B1 ILE 89 HB -0.08 0.04 0.06 -0.04 1.89 1.87 2jk8B1 ILE 89 HG12 -1.06 -0.16 -0.15 -0.04 1.49 0.08 2jk8B1 ILE 89 HG13 -0.24 -0.02 -0.02 -0.04 1.21 0.88 2jk8B1 ILE 89 HG23 -0.03 0.05 -0.02 -0.04 0.93 0.89 2jk8B1 ILE 89 HD13 -0.10 0.03 -0.08 -0.04 0.88 0.69 2jk8B1 PRO 90 HA -0.03 0.19 0.59 -0.51 4.44 4.69 2jk8B1 PRO 90 HB2 -0.04 -0.04 -0.03 -0.04 2.28 2.12 2jk8B1 PRO 90 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.98 2jk8B1 PRO 90 HG2 -0.03 0.00 0.05 -0.04 2.03 2.02 2jk8B1 PRO 90 HG3 -0.03 0.03 0.04 -0.04 2.03 2.04 2jk8B1 PRO 90 HD2 -0.03 0.04 0.22 -0.04 3.68 3.86 2jk8B1 PRO 90 HD3 -0.03 0.26 0.12 -0.04 3.65 3.97 2jk8B1 PHE 91 H -0.05 0.54 0.26 -0.55 8.34 8.54 2jk8B1 PHE 91 HA -0.16 0.16 0.90 -0.75 4.62 4.77 2jk8B1 PHE 91 HB2 -0.21 0.14 -0.12 -0.04 3.15 2.92 2jk8B1 PHE 91 HB3 -0.41 -0.08 0.08 -0.04 3.06 2.60 2jk8B1 PHE 91 HD2 -0.85 0.00 -0.18 -0.04 7.28 6.21 2jk8B1 PHE 91 HE2 -0.99 -0.05 -0.16 -0.04 7.38 6.14 2jk8B1 PHE 91 HZ -0.28 0.01 -0.31 -0.04 7.32 6.70 2jk8B1 THR 92 H -0.60 0.19 0.09 -0.55 8.28 7.41 2jk8B1 THR 92 HA -0.22 0.21 0.89 -0.75 4.39 4.51 2jk8B1 THR 92 HB -0.29 -0.03 0.07 -0.04 4.32 4.02 2jk8B1 THR 92 HG23 -0.12 0.07 -0.25 -0.04 1.22 0.88 2jk8B1 PHE 93 H 0.14 0.63 0.23 -0.55 8.34 8.80 2jk8B1 PHE 93 HA -0.06 0.10 0.54 -0.75 4.62 4.45 2jk8B1 PHE 93 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 2jk8B1 PHE 93 HB3 0.03 -0.19 0.13 -0.04 3.06 3.00 2jk8B1 PHE 93 HD2 0.08 0.08 0.02 -0.04 7.28 7.42 2jk8B1 PHE 93 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 2jk8B1 PHE 93 HZ 0.35 -0.01 0.02 -0.04 7.32 7.64 2jk8B1 ALA 94 H 0.19 0.14 0.14 -0.55 8.40 8.33 2jk8B1 ALA 94 HA 0.02 0.15 0.53 -0.75 4.34 4.29 2jk8B1 ALA 94 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 2jk8B1 ASP 95 H 0.12 0.02 -0.19 -0.55 8.40 7.79 2jk8B1 ASP 95 HA 0.02 0.18 0.64 -0.75 4.63 4.71 2jk8B1 ASP 95 HB2 -0.00 0.05 0.13 -0.04 2.71 2.83 2jk8B1 ASP 95 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 2jk8B1 GLY 96 H 0.02 0.30 -0.53 -0.55 8.43 7.67 2jk8B1 GLY 96 HA2 -0.04 0.06 0.19 -0.51 4.01 3.71 2jk8B1 GLY 96 HA3 -0.04 0.13 0.42 -0.51 4.01 4.02 2jk8B1 THR 97 H -0.05 -0.00 -0.28 -0.55 8.28 7.39 2jk8B1 THR 97 HA -0.22 0.17 0.67 -0.75 4.39 4.25 2jk8B1 THR 97 HB -0.67 0.10 0.04 -0.04 4.32 3.74 2jk8B1 THR 97 HG23 -0.26 0.02 -0.02 -0.04 1.22 0.91 2jk8B1 THR 98 H -0.19 0.30 0.20 -0.55 8.28 8.04 2jk8B1 THR 98 HA -0.04 0.25 0.92 -0.75 4.39 4.77 2jk8B1 THR 98 HB -0.06 -0.01 -0.06 -0.04 4.32 4.15 2jk8B1 THR 98 HG23 -0.08 -0.01 -0.34 -0.04 1.22 0.75 2jk8B1 ALA 99 H -0.08 0.60 0.30 -0.55 8.40 8.68 2jk8B1 ALA 99 HA -0.13 0.31 0.87 -0.75 4.34 4.63 2jk8B1 ALA 99 HB3 -0.77 0.00 -0.05 -0.04 1.41 0.56 2jk8B1 ALA 100 H -0.12 0.28 -0.11 -0.55 8.40 7.90 2jk8B1 ALA 100 HA -0.02 0.12 0.20 -0.75 4.34 3.89 2jk8B1 ALA 100 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.29 2jk8B1 MET 101 H 0.01 0.17 0.03 -0.55 8.47 8.13 2jk8B1 MET 101 HA -0.00 0.08 0.40 -0.75 4.52 4.24 2jk8B1 MET 101 HB2 0.01 -0.04 0.02 -0.04 2.15 2.09 2jk8B1 MET 101 HB3 -0.01 0.07 -0.38 -0.04 2.03 1.67 2jk8B1 MET 101 HG2 -0.03 0.07 -0.05 -0.04 2.63 2.58 2jk8B1 MET 101 HG3 -0.01 0.08 -0.28 -0.04 2.56 2.32 2jk8B1 MET 101 HE3 -0.02 0.03 -0.07 -0.04 2.10 2.00 2jk8B1 PRO 102 HA -0.01 0.04 0.79 -0.51 4.44 4.74 2jk8B1 PRO 102 HB2 -0.02 0.10 0.10 -0.04 2.28 2.42 2jk8B1 PRO 102 HB3 -0.02 -0.03 0.17 -0.04 2.02 2.10 2jk8B1 PRO 102 HG2 -0.05 0.04 0.17 -0.04 2.03 2.15 2jk8B1 PRO 102 HG3 -0.05 0.01 0.12 -0.04 2.03 2.08 2jk8B1 PRO 102 HD2 -0.05 0.06 0.23 -0.04 3.68 3.88 2jk8B1 PRO 102 HD3 -0.03 0.13 0.20 -0.04 3.65 3.91 2jk8B1 GLU 103 H -0.01 0.10 0.07 -0.55 8.60 8.21 2jk8B1 GLU 103 HA -0.01 0.09 0.51 -0.75 4.29 4.13 2jk8B1 GLU 103 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2jk8B1 GLU 103 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 2jk8B1 GLU 103 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.23 2jk8B1 GLU 103 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 2jk8B1 MET 104 H 0.00 0.09 0.02 -0.55 8.47 8.03 2jk8B1 MET 104 HA -0.00 0.05 0.66 -0.75 4.52 4.47 2jk8B1 MET 104 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.13 2jk8B1 MET 104 HB3 -0.01 0.06 -0.23 -0.04 2.03 1.81 2jk8B1 MET 104 HG2 0.00 -0.06 0.09 -0.04 2.63 2.62 2jk8B1 MET 104 HG3 0.00 0.03 0.12 -0.04 2.56 2.67 2jk8B1 MET 104 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.00 2jk8B1 LYS 105 HA 0.02 0.52 0.98 -0.75 4.32 5.09 2jk8B1 LYS 105 HB2 0.02 -0.04 0.07 -0.04 1.87 1.89 2jk8B1 LYS 105 HB3 0.04 -0.01 0.10 -0.04 1.79 1.88 2jk8B1 LYS 105 HG2 0.03 -0.13 0.22 -0.04 1.46 1.54 2jk8B1 LYS 105 HG3 0.02 0.10 -0.08 -0.04 1.46 1.45 2jk8B1 LYS 105 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 2jk8B1 LYS 105 HD3 0.04 -0.03 0.05 -0.04 1.68 1.69 2jk8B1 LYS 105 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2jk8B1 LYS 105 HE3 0.01 0.03 -0.00 -0.04 2.99 3.00 2jk8B1 ARG 106 H 0.05 0.05 0.16 -0.55 8.46 8.17 2jk8B1 ARG 106 HA 0.15 -0.05 0.29 -0.75 4.34 3.97 2jk8B1 ARG 106 HB2 0.08 0.21 0.23 -0.04 1.90 2.38 2jk8B1 ARG 106 HB3 0.17 -0.01 0.07 -0.04 1.80 2.00 2jk8B1 ARG 106 HG2 0.09 -0.06 -0.15 -0.04 1.67 1.51 2jk8B1 ARG 106 HG3 0.05 0.11 -0.57 -0.04 1.67 1.22 2jk8B1 ARG 106 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 2jk8B1 ARG 106 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 2jk8B1 THR 107 H 0.02 0.03 0.09 -0.55 8.28 7.87 2jk8B1 THR 107 HA -0.01 0.22 0.61 -0.75 4.39 4.45 2jk8B1 THR 107 HB -0.03 -0.09 0.13 -0.04 4.32 4.29 2jk8B1 THR 107 HG23 -0.07 0.02 -0.19 -0.04 1.22 0.94 2jk8B1 GLY 108 H -0.10 -0.01 0.05 -0.55 8.43 7.82 2jk8B1 GLY 108 HA2 -0.35 0.06 0.39 -0.51 4.01 3.60 2jk8B1 GLY 108 HA3 -0.50 -0.04 0.29 -0.51 4.01 3.25 2jk8B1 TRP 109 H 0.00 -0.10 -0.90 -0.55 7.97 6.44 2jk8B1 TRP 109 HA -0.01 0.20 0.70 -0.75 4.62 4.76 2jk8B1 TRP 109 HB2 -0.00 -0.05 -0.00 -0.04 3.23 3.13 2jk8B1 TRP 109 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 2jk8B1 TRP 109 HD1 -0.00 -0.07 -0.07 -0.04 7.22 7.04 2jk8B1 TRP 109 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 2jk8B1 TRP 109 HE3 0.01 0.07 -0.03 -0.04 7.59 7.59 2jk8B1 TRP 109 HZ2 0.00 -0.04 -0.03 -0.04 7.44 7.33 2jk8B1 TRP 109 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.06 2jk8B1 TRP 109 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.10 2jk8B1 LYS 110 HA 0.07 0.16 -0.23 -0.75 4.32 3.57 2jk8B1 LYS 110 HB2 -0.02 -0.05 -0.06 -0.04 1.87 1.70 2jk8B1 LYS 110 HB3 0.01 0.03 0.08 -0.04 1.79 1.86 2jk8B1 LYS 110 HG2 -0.02 0.17 0.16 -0.04 1.46 1.73 2jk8B1 LYS 110 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 2jk8B1 LYS 110 HD2 -0.01 0.02 0.03 -0.04 1.69 1.70 2jk8B1 LYS 110 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2jk8B1 LYS 110 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2jk8B1 LYS 110 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 2jk8B1 ASN 111 H 0.05 0.13 0.19 -0.55 8.53 8.36 2jk8B1 ASN 111 HA 0.06 0.10 0.82 -0.75 4.76 4.99 2jk8B1 ASN 111 HB2 0.09 0.13 0.13 -0.04 2.88 3.18 2jk8B1 ASN 111 HB3 0.06 -0.05 0.16 -0.04 2.79 2.91 2jk8B1 ASN 111 HD21 0.13 -0.02 -0.04 -0.04 7.03 7.06 2jk8B1 ASN 111 HD22 0.08 0.03 -0.01 -0.04 7.74 7.80 2jk8B1 ALA 112 H -0.19 0.24 0.12 -0.55 8.40 8.02 2jk8B1 ALA 112 HA -0.22 0.09 0.32 -0.75 4.34 3.78 2jk8B1 ALA 112 HB3 -0.72 0.00 0.09 -0.04 1.41 0.74 2jk8B1 PHE 113 H -0.19 0.02 -0.40 -0.55 8.34 7.22 2jk8B1 PHE 113 HA 0.01 0.17 0.44 -0.75 4.62 4.49 2jk8B1 PHE 113 HB2 0.01 0.00 0.00 -0.04 3.15 3.13 2jk8B1 PHE 113 HB3 0.01 -0.00 0.12 -0.04 3.06 3.15 2jk8B1 PHE 113 HD2 0.02 0.03 -0.04 -0.04 7.28 7.25 2jk8B1 PHE 113 HE2 0.02 0.02 -0.01 -0.04 7.38 7.36 2jk8B1 PHE 113 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2jk8B1 ALA 114 H 0.02 0.54 -0.33 -0.55 8.40 8.08 2jk8B1 ALA 114 HA 0.06 0.06 0.84 -0.75 4.34 4.55 2jk8B1 ALA 114 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2jk8B1 ILE 115 H 0.02 0.06 0.10 -0.55 8.25 7.88 2jk8B1 ILE 115 HA 0.01 0.08 0.50 -0.75 4.18 4.01 2jk8B1 ILE 115 HB -0.00 0.00 0.07 -0.04 1.89 1.92 2jk8B1 ILE 115 HG12 0.00 0.03 0.03 -0.04 1.49 1.52 2jk8B1 ILE 115 HG13 0.01 0.03 0.04 -0.04 1.21 1.26 2jk8B1 ILE 115 HG23 -0.03 -0.05 -0.08 -0.04 0.93 0.73 2jk8B1 ILE 115 HD13 -0.01 -0.00 -0.01 -0.04 0.88 0.82 2jk8B1 GLY 116 H -0.01 0.05 0.15 -0.55 8.43 8.08 2jk8B1 GLY 116 HA2 0.00 0.16 0.25 -0.51 4.01 3.91 2jk8B1 GLY 116 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 2jk8B1 ASP 117 H -0.04 0.06 -0.05 -0.55 8.40 7.83 2jk8B1 ASP 117 HA -0.01 0.24 0.46 -0.75 4.63 4.56 2jk8B1 ASP 117 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.73 2jk8B1 ASP 117 HB3 -0.00 0.33 -0.07 -0.04 2.70 2.92 2jk8B1 GLU 118 H -0.03 0.28 0.14 -0.55 8.60 8.44 2jk8B1 GLU 118 HA -0.04 0.05 0.23 -0.75 4.29 3.78 2jk8B1 GLU 118 HB2 -0.03 0.04 0.12 -0.04 2.09 2.18 2jk8B1 GLU 118 HB3 -0.03 0.06 0.02 -0.04 1.99 1.99 2jk8B1 GLU 118 HG2 -0.02 0.07 0.03 -0.04 2.34 2.38 2jk8B1 GLU 118 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 2jk8B1 ILE 119 H -0.09 0.11 -0.20 -0.55 8.25 7.52 2jk8B1 ILE 119 HA -0.11 0.15 0.44 -0.75 4.18 3.91 2jk8B1 ILE 119 HB -0.21 -0.07 0.05 -0.04 1.89 1.62 2jk8B1 ILE 119 HG12 -0.08 0.15 0.00 -0.04 1.49 1.52 2jk8B1 ILE 119 HG13 -0.06 -0.05 0.02 -0.04 1.21 1.07 2jk8B1 ILE 119 HG23 -0.22 -0.01 -0.15 -0.04 0.93 0.52 2jk8B1 ILE 119 HD13 -0.03 0.03 -0.04 -0.04 0.88 0.79 2jk8B1 GLN 120 H -0.25 0.14 -0.12 -0.55 8.47 7.69 2jk8B1 GLN 120 HA -0.25 0.04 0.40 -0.75 4.36 3.79 2jk8B1 GLN 120 HB2 -0.12 0.02 0.14 -0.04 2.15 2.15 2jk8B1 GLN 120 HB3 -0.11 0.02 0.01 -0.04 2.02 1.90 2jk8B1 GLN 120 HG2 -0.48 0.01 0.02 -0.04 2.40 1.91 2jk8B1 GLN 120 HG3 -0.41 -0.00 0.03 -0.04 2.39 1.97 2jk8B1 GLN 120 HE21 0.07 0.07 0.03 -0.04 6.97 7.10 2jk8B1 GLN 120 HE22 0.11 0.05 -0.03 -0.04 7.69 7.78 2jk8B1 GLU 121 H -0.08 0.46 -0.16 -0.55 8.60 8.27 2jk8B1 GLU 121 HA -0.04 0.01 0.38 -0.75 4.29 3.88 2jk8B1 GLU 121 HB2 -0.03 -0.00 0.02 -0.04 2.09 2.03 2jk8B1 GLU 121 HB3 -0.04 0.11 0.05 -0.04 1.99 2.07 2jk8B1 GLU 121 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.22 2jk8B1 GLU 121 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.28 2jk8B1 GLY 122 H -0.07 0.52 -0.19 -0.55 8.43 8.15 2jk8B1 GLY 122 HA2 -0.04 0.01 0.38 -0.51 4.01 3.85 2jk8B1 GLY 122 HA3 -0.06 0.12 0.32 -0.51 4.01 3.89 2jk8B1 LEU 123 H -0.10 0.59 -0.04 -0.55 8.37 8.28 2jk8B1 LEU 123 HA -0.07 0.03 0.54 -0.75 4.35 4.10 2jk8B1 LEU 123 HB2 -0.11 0.08 0.15 -0.04 1.64 1.72 2jk8B1 LEU 123 HB3 -0.08 -0.12 0.03 -0.04 1.64 1.44 2jk8B1 LEU 123 HG -0.14 0.12 0.05 -0.04 1.64 1.64 2jk8B1 LEU 123 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2jk8B1 LEU 123 HD23 -0.15 -0.02 0.01 -0.04 0.89 0.68 2jk8B1 GLN 124 H -0.05 0.66 -0.02 -0.55 8.47 8.51 2jk8B1 GLN 124 HA -0.01 -0.04 0.51 -0.75 4.36 4.07 2jk8B1 GLN 124 HB2 -0.03 0.13 0.16 -0.04 2.15 2.37 2jk8B1 GLN 124 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 2jk8B1 GLN 124 HG2 -0.02 -0.06 0.05 -0.04 2.40 2.34 2jk8B1 GLN 124 HG3 -0.04 0.05 0.11 -0.04 2.39 2.47 2jk8B1 GLN 124 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 2jk8B1 GLN 124 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.56 2jk8B1 ARG 125 H -0.02 0.53 -0.17 -0.55 8.46 8.25 2jk8B1 ARG 125 HA -0.00 0.00 0.45 -0.75 4.34 4.03 2jk8B1 ARG 125 HB2 -0.01 0.15 0.16 -0.04 1.90 2.16 2jk8B1 ARG 125 HB3 -0.01 0.15 0.15 -0.04 1.80 2.05 2jk8B1 ARG 125 HG2 0.00 -0.03 -0.09 -0.04 1.67 1.51 2jk8B1 ARG 125 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2jk8B1 ARG 125 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 2jk8B1 ARG 125 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2jk8B1 LEU 126 H -0.01 0.55 -0.09 -0.55 8.37 8.28 2jk8B1 LEU 126 HA 0.03 0.01 0.46 -0.75 4.35 4.10 2jk8B1 LEU 126 HB2 -0.01 0.09 0.16 -0.04 1.64 1.84 2jk8B1 LEU 126 HB3 -0.02 0.06 0.26 -0.04 1.64 1.90 2jk8B1 LEU 126 HG 0.04 -0.03 -0.19 -0.04 1.64 1.42 2jk8B1 LEU 126 HD13 0.09 -0.00 0.04 -0.04 0.93 1.01 2jk8B1 LEU 126 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2jk8B1 ASP 127 H 0.02 0.59 0.01 -0.55 8.40 8.47 2jk8B1 ASP 127 HA 0.08 0.03 0.46 -0.75 4.63 4.44 2jk8B1 ASP 127 HB2 0.01 0.24 0.17 -0.04 2.71 3.10 2jk8B1 ASP 127 HB3 0.03 -0.05 0.06 -0.04 2.70 2.70 2jk8B1 GLN 128 H 0.02 0.37 -0.48 -0.55 8.47 7.83 2jk8B1 GLN 128 HA 0.01 -0.00 0.44 -0.75 4.36 4.05 2jk8B1 GLN 128 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 2jk8B1 GLN 128 HB3 0.01 0.12 0.18 -0.04 2.02 2.29 2jk8B1 GLN 128 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.34 2jk8B1 GLN 128 HG3 0.01 -0.03 -0.08 -0.04 2.39 2.25 2jk8B1 GLN 128 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.93 2jk8B1 GLN 128 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 2jk8B1 THR 129 H 0.03 0.61 0.06 -0.55 8.28 8.44 2jk8B1 THR 129 HA 0.03 0.05 0.49 -0.75 4.39 4.20 2jk8B1 THR 129 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 2jk8B1 THR 129 HG23 0.02 0.12 0.05 -0.04 1.22 1.37 2jk8B1 LEU 130 H 0.07 0.56 0.01 -0.55 8.37 8.47 2jk8B1 LEU 130 HA 0.07 -0.01 0.43 -0.75 4.35 4.09 2jk8B1 LEU 130 HB2 0.12 0.13 0.14 -0.04 1.64 1.99 2jk8B1 LEU 130 HB3 0.13 -0.04 0.02 -0.04 1.64 1.72 2jk8B1 LEU 130 HG 0.12 0.03 0.04 -0.04 1.64 1.79 2jk8B1 LEU 130 HD13 0.29 -0.01 -0.06 -0.04 0.93 1.10 2jk8B1 LEU 130 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2jk8B1 ALA 131 H 0.05 0.43 -0.29 -0.55 8.40 8.05 2jk8B1 ALA 131 HA 0.05 -0.00 0.53 -0.75 4.34 4.16 2jk8B1 ALA 131 HB3 0.00 0.05 0.15 -0.04 1.41 1.57 2jk8B1 GLU 132 H 0.03 0.41 -0.15 -0.55 8.60 8.35 2jk8B1 GLU 132 HA 0.02 0.05 0.50 -0.75 4.29 4.11 2jk8B1 GLU 132 HB2 0.03 0.10 0.19 -0.04 2.09 2.36 2jk8B1 GLU 132 HB3 0.02 -0.06 0.08 -0.04 1.99 1.99 2jk8B1 GLU 132 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 2jk8B1 GLU 132 HG3 0.01 0.04 0.09 -0.04 2.34 2.45 2jk8B1 LYS 133 H 0.05 0.31 -0.35 -0.55 8.42 7.87 2jk8B1 LYS 133 HA 0.04 0.21 0.87 -0.75 4.32 4.68 2jk8B1 LYS 133 HB2 0.05 -0.00 0.08 -0.04 1.87 1.96 2jk8B1 LYS 133 HB3 0.05 -0.08 0.15 -0.04 1.79 1.87 2jk8B1 LYS 133 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 2jk8B1 LYS 133 HG3 0.04 0.15 -0.09 -0.04 1.46 1.52 2jk8B1 LYS 133 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2jk8B1 LYS 133 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.60 2jk8B1 LYS 133 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2jk8B1 LYS 133 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 2jk8B1 ASN 134 H 0.05 0.35 -0.29 -0.55 8.53 8.09 2jk8B1 ASN 134 HA 0.07 0.10 0.35 -0.75 4.76 4.52 2jk8B1 ASN 134 HB2 0.05 -0.03 0.21 -0.04 2.88 3.07 2jk8B1 ASN 134 HB3 0.05 0.02 0.20 -0.04 2.79 3.03 2jk8B1 ASN 134 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 2jk8B1 ASN 134 HD22 0.04 -0.05 -0.03 -0.04 7.74 7.65 2jk8B1 ASN 135 H 0.07 0.61 0.00 -0.55 8.53 8.67 2jk8B1 ASN 135 HA 0.03 -0.05 0.27 -0.75 4.76 4.25 2jk8B1 ASN 135 HB2 0.04 0.21 -0.06 -0.04 2.88 3.03 2jk8B1 ASN 135 HB3 -0.20 -0.00 0.15 -0.04 2.79 2.69 2jk8B1 ASN 135 HD21 0.29 0.05 0.04 -0.04 7.03 7.37 2jk8B1 ASN 135 HD22 0.22 0.09 -0.09 -0.04 7.74 7.91 2jk8B1 LEU 136 H 0.07 0.15 -0.50 -0.55 8.37 7.54 2jk8B1 LEU 136 HA 0.12 -0.01 0.21 -0.75 4.35 3.91 2jk8B1 LEU 136 HB2 0.32 0.21 0.05 -0.04 1.64 2.18 2jk8B1 LEU 136 HB3 0.30 -0.07 0.12 -0.04 1.64 1.95 2jk8B1 LEU 136 HG 0.08 -0.08 -0.32 -0.04 1.64 1.27 2jk8B1 LEU 136 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 2jk8B1 LEU 136 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 2jk8B1 GLN 137 H 0.08 0.19 -0.08 -0.55 8.47 8.11 2jk8B1 GLN 137 HA 0.04 0.15 0.20 -0.75 4.36 4.00 2jk8B1 GLN 137 HB2 0.04 0.36 0.20 -0.04 2.15 2.72 2jk8B1 GLN 137 HB3 0.03 -0.14 0.16 -0.04 2.02 2.03 2jk8B1 GLN 137 HG2 0.00 -0.05 -0.02 -0.04 2.40 2.29 2jk8B1 GLN 137 HG3 0.00 0.05 -0.06 -0.04 2.39 2.34 2jk8B1 GLN 137 HE21 0.04 -0.07 0.02 -0.04 6.97 6.92 2jk8B1 GLN 137 HE22 0.03 -0.07 0.04 -0.04 7.69 7.64 2jk8B1 GLY 138 H 0.05 0.06 0.06 -0.55 8.43 8.06 2jk8B1 GLY 138 HA2 0.02 0.16 0.21 -0.51 4.01 3.90 2jk8B1 GLY 138 HA3 0.04 -0.06 0.39 -0.51 4.01 3.86 2jk8B1 LEU 139 H 0.15 0.70 0.11 -0.55 8.37 8.78 2jk8B1 LEU 139 HA 0.10 0.09 0.74 -0.75 4.35 4.52 2jk8B1 LEU 139 HB2 0.25 0.18 -0.07 -0.04 1.64 1.95 2jk8B1 LEU 139 HB3 0.13 -0.19 0.04 -0.04 1.64 1.57 2jk8B1 LEU 139 HG 0.13 -0.05 -0.53 -0.04 1.64 1.15 2jk8B1 LEU 139 HD13 0.17 0.03 -0.19 -0.04 0.93 0.90 2jk8B1 LEU 139 HD23 0.07 0.01 -0.17 -0.04 0.89 0.75 2jk8B1 THR 140 H 0.08 0.01 0.17 -0.55 8.28 7.99 2jk8B1 THR 140 HA 0.17 0.28 0.81 -0.75 4.39 4.91 2jk8B1 THR 140 HB 0.05 -0.06 0.20 -0.04 4.32 4.47 2jk8B1 THR 140 HG23 0.05 0.05 0.05 -0.04 1.22 1.33 2jk8B1 ARG 141 H 0.04 0.18 0.16 -0.55 8.46 8.30 2jk8B1 ARG 141 HA -0.48 0.19 0.38 -0.75 4.34 3.67 2jk8B1 ARG 141 HB2 0.02 -0.03 0.20 -0.04 1.90 2.05 2jk8B1 ARG 141 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.72 2jk8B1 ARG 141 HG2 -0.12 0.03 0.08 -0.04 1.67 1.62 2jk8B1 ARG 141 HG3 0.14 0.07 0.09 -0.04 1.67 1.93 2jk8B1 ARG 141 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.09 2jk8B1 ARG 141 HD3 0.06 0.20 0.05 -0.04 3.22 3.49 2jk8B1 GLU 142 H 0.00 0.10 -0.04 -0.55 8.60 8.12 2jk8B1 GLU 142 HA 0.00 0.10 0.36 -0.75 4.29 3.99 2jk8B1 GLU 142 HB2 0.01 -0.05 0.10 -0.04 2.09 2.10 2jk8B1 GLU 142 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2jk8B1 GLU 142 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 2jk8B1 GLU 142 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 2jk8B1 GLU 143 H 0.01 0.03 -0.22 -0.55 8.60 7.88 2jk8B1 GLU 143 HA -0.00 0.05 0.42 -0.75 4.29 4.02 2jk8B1 GLU 143 HB2 0.05 0.02 0.10 -0.04 2.09 2.23 2jk8B1 GLU 143 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 2jk8B1 GLU 143 HG2 0.02 0.04 0.03 -0.04 2.34 2.38 2jk8B1 GLU 143 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 2jk8B1 PHE 144 H 0.07 0.58 -0.18 -0.55 8.34 8.26 2jk8B1 PHE 144 HA -0.01 0.02 0.36 -0.75 4.62 4.24 2jk8B1 PHE 144 HB2 -0.13 0.10 0.02 -0.04 3.15 3.10 2jk8B1 PHE 144 HB3 -0.41 0.01 0.13 -0.04 3.06 2.75 2jk8B1 PHE 144 HD2 0.00 0.08 -0.04 -0.04 7.28 7.28 2jk8B1 PHE 144 HE2 0.11 0.07 -0.11 -0.04 7.38 7.40 2jk8B1 PHE 144 HZ 0.17 -0.05 -0.13 -0.04 7.32 7.28 2jk8B1 ASN 145 H 0.05 0.79 -0.01 -0.55 8.53 8.81 2jk8B1 ASN 145 HA -0.15 0.02 0.44 -0.75 4.76 4.32 2jk8B1 ASN 145 HB2 -0.00 0.07 0.11 -0.04 2.88 3.01 2jk8B1 ASN 145 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.62 2jk8B1 ASN 145 HD21 0.10 0.00 -0.08 -0.04 7.03 7.01 2jk8B1 ASN 145 HD22 0.07 -0.07 -0.12 -0.04 7.74 7.58 2jk8B1 SER 146 H -0.09 0.53 -0.22 -0.55 8.46 8.13 2jk8B1 SER 146 HA -0.15 -0.02 0.42 -0.75 4.49 3.99 2jk8B1 SER 146 HB2 -0.06 0.02 0.11 -0.04 3.95 3.99 2jk8B1 SER 146 HB3 -0.06 0.17 0.18 -0.04 3.93 4.18 2jk8B1 GLU 147 H -0.13 0.50 -0.12 -0.55 8.60 8.30 2jk8B1 GLU 147 HA -0.07 0.03 0.53 -0.75 4.29 4.03 2jk8B1 GLU 147 HB2 -0.11 0.14 0.13 -0.04 2.09 2.20 2jk8B1 GLU 147 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.85 2jk8B1 GLU 147 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 2jk8B1 GLU 147 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 2jk8B1 ALA 148 H -0.35 0.64 -0.06 -0.55 8.40 8.08 2jk8B1 ALA 148 HA 0.04 0.00 0.40 -0.75 4.34 4.03 2jk8B1 ALA 148 HB3 -0.31 0.03 0.07 -0.04 1.41 1.16 2jk8B1 ILE 149 H -0.43 0.60 -0.20 -0.55 8.25 7.68 2jk8B1 ILE 149 HA -0.50 -0.02 0.41 -0.75 4.18 3.31 2jk8B1 ILE 149 HB -0.31 0.16 0.09 -0.04 1.89 1.80 2jk8B1 ILE 149 HG12 -1.17 -0.08 -0.06 -0.04 1.49 0.13 2jk8B1 ILE 149 HG13 -1.32 0.13 0.05 -0.04 1.21 0.04 2jk8B1 ILE 149 HG23 -0.19 -0.03 -0.14 -0.04 0.93 0.54 2jk8B1 ILE 149 HD13 -0.32 -0.02 -0.12 -0.04 0.88 0.38 2jk8B1 GLU 150 H -0.11 0.37 -0.30 -0.55 8.60 8.01 2jk8B1 GLU 150 HA -0.02 0.02 0.47 -0.75 4.29 3.99 2jk8B1 GLU 150 HB2 -0.03 0.16 0.20 -0.04 2.09 2.38 2jk8B1 GLU 150 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.90 2jk8B1 GLU 150 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 2jk8B1 GLU 150 HG3 -0.04 0.08 0.07 -0.04 2.34 2.40 2jk8B1 LEU 151 H 0.05 0.51 -0.08 -0.55 8.37 8.29 2jk8B1 LEU 151 HA 0.11 0.01 0.47 -0.75 4.35 4.19 2jk8B1 LEU 151 HB2 0.40 0.10 0.12 -0.04 1.64 2.21 2jk8B1 LEU 151 HB3 0.40 -0.06 -0.02 -0.04 1.64 1.92 2jk8B1 LEU 151 HG 0.10 0.12 0.03 -0.04 1.64 1.84 2jk8B1 LEU 151 HD13 0.16 -0.01 -0.09 -0.04 0.93 0.95 2jk8B1 LEU 151 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.92 2jk8B1 PHE 152 H 0.09 0.77 -0.09 -0.55 8.34 8.55 2jk8B1 PHE 152 HA -0.15 -0.00 0.36 -0.75 4.62 4.07 2jk8B1 PHE 152 HB2 -0.55 0.08 0.03 -0.04 3.15 2.67 2jk8B1 PHE 152 HB3 -0.18 0.01 0.12 -0.04 3.06 2.96 2jk8B1 PHE 152 HD2 -0.49 0.03 -0.22 -0.04 7.28 6.56 2jk8B1 PHE 152 HE2 -0.17 -0.01 -0.13 -0.04 7.38 7.03 2jk8B1 PHE 152 HZ -0.09 -0.02 -0.08 -0.04 7.32 7.08 2jk8B1 ASN 153 H 0.13 0.71 -0.01 -0.55 8.53 8.82 2jk8B1 ASN 153 HA 0.11 -0.02 0.40 -0.75 4.76 4.49 2jk8B1 ASN 153 HB2 0.03 0.13 0.14 -0.04 2.88 3.14 2jk8B1 ASN 153 HB3 0.03 -0.02 -0.04 -0.04 2.79 2.72 2jk8B1 ASN 153 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 2jk8B1 ASN 153 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 2jk8B1 SER 154 H 0.02 0.46 -0.34 -0.55 8.46 8.06 2jk8B1 SER 154 HA -0.01 0.00 0.36 -0.75 4.49 4.09 2jk8B1 SER 154 HB2 0.02 0.18 0.16 -0.04 3.95 4.27 2jk8B1 SER 154 HB3 0.03 0.09 0.18 -0.04 3.93 4.18 2jk8B1 LEU 155 H -0.01 0.62 -0.05 -0.55 8.37 8.38 2jk8B1 LEU 155 HA -0.08 -0.03 0.34 -0.75 4.35 3.82 2jk8B1 LEU 155 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 2jk8B1 LEU 155 HB3 -0.11 0.09 0.06 -0.04 1.64 1.64 2jk8B1 LEU 155 HG -0.14 -0.03 -0.08 -0.04 1.64 1.35 2jk8B1 LEU 155 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 2jk8B1 LEU 155 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 2jk8B1 ASN 156 H -0.20 0.54 -0.31 -0.55 8.53 8.01 2jk8B1 ASN 156 HA -0.24 -0.05 0.34 -0.75 4.76 4.05 2jk8B1 ASN 156 HB2 -0.45 0.09 0.06 -0.04 2.88 2.54 2jk8B1 ASN 156 HB3 -0.09 0.08 0.06 -0.04 2.79 2.80 2jk8B1 ASN 156 HD21 -0.15 -0.08 -0.02 -0.04 7.03 6.75 2jk8B1 ASN 156 HD22 -0.24 -0.00 0.09 -0.04 7.74 7.56 2jk8B1 GLN 157 H -0.05 0.51 -0.14 -0.55 8.47 8.24 2jk8B1 GLN 157 HA 0.02 0.02 0.41 -0.75 4.36 4.06 2jk8B1 GLN 157 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 2jk8B1 GLN 157 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 2jk8B1 GLN 157 HG2 0.00 -0.11 -0.01 -0.04 2.40 2.24 2jk8B1 GLN 157 HG3 -0.00 0.30 0.07 -0.04 2.39 2.72 2jk8B1 GLN 157 HE21 0.02 0.04 -0.16 -0.04 6.97 6.83 2jk8B1 GLN 157 HE22 0.02 -0.03 -0.11 -0.04 7.69 7.53 2jk8B1 LEU 158 H -0.05 0.31 -0.26 -0.55 8.37 7.82 2jk8B1 LEU 158 HA -0.02 -0.01 0.28 -0.75 4.35 3.84 2jk8B1 LEU 158 HB2 -0.09 0.21 0.11 -0.04 1.64 1.84 2jk8B1 LEU 158 HB3 -0.10 -0.11 -0.12 -0.04 1.64 1.27 2jk8B1 LEU 158 HG -0.05 0.13 -0.01 -0.04 1.64 1.66 2jk8B1 LEU 158 HD13 -0.09 -0.06 -0.08 -0.04 0.93 0.66 2jk8B1 LEU 158 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 2jk8B1 HIS 159 H -0.08 0.30 -0.35 -0.55 8.41 7.74 2jk8B1 HIS 159 HA -0.05 -0.10 0.29 -0.75 4.63 4.02 2jk8B1 HIS 159 HB2 -0.05 0.13 -0.40 -0.04 3.26 2.90 2jk8B1 HIS 159 HB3 -0.07 0.00 0.24 -0.04 3.20 3.33 2jk8B1 HIS 159 HD2 -0.03 0.13 -0.01 -0.04 6.97 7.01 2jk8B1 HIS 159 HE1 -0.00 -0.09 0.02 -0.04 7.75 7.63 2jk8B1 PRO 160 HA -0.18 0.08 0.09 -0.51 4.44 3.93 2jk8B1 PRO 160 HB2 -0.69 -0.03 -0.09 -0.04 2.28 1.43 2jk8B1 PRO 160 HB3 -0.29 -0.00 0.00 -0.04 2.02 1.70 2jk8B1 PRO 160 HG2 -0.43 -0.01 -0.05 -0.04 2.03 1.50 2jk8B1 PRO 160 HG3 -0.27 0.03 -0.02 -0.04 2.03 1.73 2jk8B1 PRO 160 HD2 -0.11 0.04 0.08 -0.04 3.68 3.64 2jk8B1 PRO 160 HD3 -0.14 0.22 0.01 -0.04 3.65 3.70 2jk8B1 PHE 161 H -0.05 0.08 -0.31 -0.55 8.34 7.50 2jk8B1 PHE 161 HA -0.17 0.15 0.98 -0.75 4.62 4.82 2jk8B1 PHE 161 HB2 -0.10 -0.11 -0.19 -0.04 3.15 2.71 2jk8B1 PHE 161 HB3 -0.24 0.08 0.05 -0.04 3.06 2.91 2jk8B1 PHE 161 HD2 -0.18 0.15 -0.19 -0.04 7.28 7.02 2jk8B1 PHE 161 HE2 -0.06 -0.00 -0.30 -0.04 7.38 6.99 2jk8B1 PHE 161 HZ -0.02 -0.04 -0.43 -0.04 7.32 6.79 2jk8B1 ARG 162 H -0.32 0.21 0.12 -0.55 8.46 7.92 2jk8B1 ARG 162 HA -0.35 0.12 0.42 -0.75 4.34 3.78 2jk8B1 ARG 162 HB2 -1.10 0.04 0.09 -0.04 1.90 0.89 2jk8B1 ARG 162 HB3 -1.82 -0.02 0.07 -0.04 1.80 -0.01 2jk8B1 ARG 162 HG2 -2.00 -0.00 -0.03 -0.04 1.67 -0.40 2jk8B1 ARG 162 HG3 -0.74 -0.04 -0.20 -0.04 1.67 0.64 2jk8B1 ARG 162 HD2 -0.47 0.03 0.14 -0.04 3.22 2.88 2jk8B1 ARG 162 HD3 -0.87 0.03 0.02 -0.04 3.22 2.36 2jk8B1 GLU 163 H 0.11 0.24 -0.19 -0.55 8.60 8.22 2jk8B1 GLU 163 HA 0.09 0.07 0.39 -0.75 4.29 4.08 2jk8B1 GLU 163 HB2 0.02 0.20 -0.18 -0.04 2.09 2.08 2jk8B1 GLU 163 HB3 0.14 -0.01 -0.11 -0.04 1.99 1.98 2jk8B1 GLU 163 HG2 0.22 0.03 -0.01 -0.04 2.34 2.54 2jk8B1 GLU 163 HG3 0.12 -0.07 -0.01 -0.04 2.34 2.35 2jk8B1 GLY 164 H 0.09 0.14 0.13 -0.55 8.43 8.25 2jk8B1 GLY 164 HA2 0.16 -0.01 0.29 -0.51 4.01 3.95 2jk8B1 GLY 164 HA3 -0.35 0.24 0.53 -0.51 4.01 3.92 2jk8B1 ASN 165 H 0.14 0.11 -0.16 -0.55 8.53 8.07 2jk8B1 ASN 165 HA 0.27 0.12 0.32 -0.75 4.76 4.71 2jk8B1 ASN 165 HB2 -0.04 -0.02 0.07 -0.04 2.88 2.84 2jk8B1 ASN 165 HB3 -0.05 0.08 -0.02 -0.04 2.79 2.75 2jk8B1 ASN 165 HD21 0.18 0.91 -0.09 -0.04 7.03 7.99 2jk8B1 ASN 165 HD22 0.11 -0.09 -0.07 -0.04 7.74 7.66 2jk8B1 GLY 166 H 0.08 0.06 -0.13 -0.55 8.43 7.89 2jk8B1 GLY 166 HA2 0.02 0.11 0.27 -0.51 4.01 3.90 2jk8B1 GLY 166 HA3 0.06 0.07 0.28 -0.51 4.01 3.90 2jk8B1 ARG 167 H 0.14 0.09 -0.15 -0.55 8.46 7.99 2jk8B1 ARG 167 HA 0.06 0.07 0.26 -0.75 4.34 3.98 2jk8B1 ARG 167 HB2 0.14 0.07 0.02 -0.04 1.90 2.08 2jk8B1 ARG 167 HB3 0.03 0.06 -0.02 -0.04 1.80 1.82 2jk8B1 ARG 167 HG2 0.04 0.06 -0.01 -0.04 1.67 1.72 2jk8B1 ARG 167 HG3 0.10 -0.10 0.02 -0.04 1.67 1.64 2jk8B1 ARG 167 HD2 0.34 -0.05 0.01 -0.04 3.22 3.48 2jk8B1 ARG 167 HD3 -0.01 0.08 -0.02 -0.04 3.22 3.22 2jk8B1 THR 168 H 0.18 0.33 -0.30 -0.55 8.28 7.93 2jk8B1 THR 168 HA 0.10 0.08 0.35 -0.75 4.39 4.17 2jk8B1 THR 168 HB 0.16 -0.01 0.02 -0.04 4.32 4.46 2jk8B1 THR 168 HG23 0.25 0.07 0.00 -0.04 1.22 1.50 2jk8B1 GLN 169 H 0.12 0.45 -0.17 -0.55 8.47 8.33 2jk8B1 GLN 169 HA 0.17 0.01 0.43 -0.75 4.36 4.22 2jk8B1 GLN 169 HB2 0.03 0.37 0.18 -0.04 2.15 2.69 2jk8B1 GLN 169 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2jk8B1 GLN 169 HG2 -0.23 -0.03 -0.11 -0.04 2.40 1.98 2jk8B1 GLN 169 HG3 -0.07 -0.04 -0.05 -0.04 2.39 2.20 2jk8B1 GLN 169 HE21 -0.21 0.02 -0.10 -0.04 6.97 6.63 2jk8B1 GLN 169 HE22 -0.14 -0.01 -0.14 -0.04 7.69 7.36 2jk8B1 ARG 170 H 0.04 0.61 -0.02 -0.55 8.46 8.53 2jk8B1 ARG 170 HA -0.45 0.02 0.46 -0.75 4.34 3.62 2jk8B1 ARG 170 HB2 -0.01 0.09 0.12 -0.04 1.90 2.06 2jk8B1 ARG 170 HB3 -0.16 -0.06 0.00 -0.04 1.80 1.54 2jk8B1 ARG 170 HG2 -0.43 -0.03 0.01 -0.04 1.67 1.18 2jk8B1 ARG 170 HG3 -0.12 0.00 0.05 -0.04 1.67 1.57 2jk8B1 ARG 170 HD2 0.02 -0.08 -0.11 -0.04 3.22 3.01 2jk8B1 ARG 170 HD3 0.02 -0.04 -0.32 -0.04 3.22 2.83 2jk8B1 LEU 171 H 0.13 0.43 -0.30 -0.55 8.37 8.07 2jk8B1 LEU 171 HA 0.19 0.01 0.39 -0.75 4.35 4.18 2jk8B1 LEU 171 HB2 0.09 0.14 0.13 -0.04 1.64 1.95 2jk8B1 LEU 171 HB3 0.11 0.06 0.01 -0.04 1.64 1.79 2jk8B1 LEU 171 HG 0.06 -0.01 -0.02 -0.04 1.64 1.63 2jk8B1 LEU 171 HD13 0.05 0.01 -0.12 -0.04 0.93 0.82 2jk8B1 LEU 171 HD23 0.13 -0.01 0.00 -0.04 0.89 0.97 2jk8B1 PHE 172 H 0.32 0.49 -0.16 -0.55 8.34 8.44 2jk8B1 PHE 172 HA 0.21 0.04 0.42 -0.75 4.62 4.52 2jk8B1 PHE 172 HB2 0.06 0.08 0.14 -0.04 3.15 3.39 2jk8B1 PHE 172 HB3 0.09 0.12 0.15 -0.04 3.06 3.38 2jk8B1 PHE 172 HD2 -0.45 0.02 -0.19 -0.04 7.28 6.62 2jk8B1 PHE 172 HE2 -0.01 -0.02 -0.12 -0.04 7.38 7.18 2jk8B1 PHE 172 HZ 0.16 0.01 -0.23 -0.04 7.32 7.21 2jk8B1 PHE 173 H 0.55 0.39 -0.36 -0.55 8.34 8.37 2jk8B1 PHE 173 HA 0.24 0.07 0.57 -0.75 4.62 4.75 2jk8B1 PHE 173 HB2 0.40 0.14 0.09 -0.04 3.15 3.74 2jk8B1 PHE 173 HB3 0.51 -0.04 -0.04 -0.04 3.06 3.45 2jk8B1 PHE 173 HD2 0.34 0.19 0.00 -0.04 7.28 7.76 2jk8B1 PHE 173 HE2 0.13 -0.02 -0.06 -0.04 7.38 7.39 2jk8B1 PHE 173 HZ 0.18 -0.01 -0.37 -0.04 7.32 7.08 2jk8B1 GLU 174 H 0.43 0.49 0.03 -0.55 8.60 9.02 2jk8B1 GLU 174 HA 0.30 0.04 0.62 -0.75 4.29 4.50 2jk8B1 GLU 174 HB2 0.40 0.03 0.23 -0.04 2.09 2.71 2jk8B1 GLU 174 HB3 0.24 0.07 0.21 -0.04 1.99 2.47 2jk8B1 GLU 174 HG2 0.14 0.05 -0.12 -0.04 2.34 2.38 2jk8B1 GLU 174 HG3 0.14 -0.08 0.05 -0.04 2.34 2.42 2jk8B1 ASN 175 H 0.22 0.50 -0.25 -0.55 8.53 8.46 2jk8B1 ASN 175 HA 0.14 0.04 0.37 -0.75 4.76 4.57 2jk8B1 ASN 175 HB2 0.29 0.13 0.04 -0.04 2.88 3.29 2jk8B1 ASN 175 HB3 0.31 -0.02 -0.02 -0.04 2.79 3.01 2jk8B1 ASN 175 HD21 0.18 0.06 -0.08 -0.04 7.03 7.15 2jk8B1 ASN 175 HD22 0.36 -0.05 -0.06 -0.04 7.74 7.95 2jk8B1 LEU 176 H 0.05 0.14 -0.38 -0.55 8.37 7.64 2jk8B1 LEU 176 HA -0.75 0.09 0.57 -0.75 4.35 3.49 2jk8B1 LEU 176 HB2 -0.47 0.14 0.18 -0.04 1.64 1.44 2jk8B1 LEU 176 HB3 0.13 0.01 0.16 -0.04 1.64 1.90 2jk8B1 LEU 176 HG -0.01 0.11 -0.15 -0.04 1.64 1.55 2jk8B1 LEU 176 HD13 -0.94 -0.02 0.01 -0.04 0.93 -0.06 2jk8B1 LEU 176 HD23 0.03 -0.04 -0.08 -0.04 0.89 0.77 2jk8B1 ALA 177 H 0.27 0.55 -0.10 -0.55 8.40 8.57 2jk8B1 ALA 177 HA -0.22 0.06 0.35 -0.75 4.34 3.77 2jk8B1 ALA 177 HB3 0.28 -0.01 -0.16 -0.04 1.41 1.48 2jk8B1 LYS 178 H 0.06 0.44 -0.21 -0.55 8.42 8.16 2jk8B1 LYS 178 HA -0.03 0.20 0.37 -0.75 4.32 4.12 2jk8B1 LYS 178 HB2 0.06 0.07 0.11 -0.04 1.87 2.07 2jk8B1 LYS 178 HB3 0.05 0.03 0.05 -0.04 1.79 1.88 2jk8B1 LYS 178 HG2 0.00 0.00 -0.03 -0.04 1.46 1.40 2jk8B1 LYS 178 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2jk8B1 LYS 178 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2jk8B1 LYS 178 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2jk8B1 LYS 178 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.93 2jk8B1 LYS 178 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 2jk8B1 ALA 179 H 0.01 0.38 -0.31 -0.55 8.40 7.94 2jk8B1 ALA 179 HA 0.00 -0.02 0.45 -0.75 4.34 4.02 2jk8B1 ALA 179 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2jk8B1 ALA 180 H -0.11 0.39 -0.19 -0.55 8.40 7.95 2jk8B1 ALA 180 HA -0.07 -0.00 0.43 -0.75 4.34 3.94 2jk8B1 ALA 180 HB3 -0.13 0.03 0.15 -0.04 1.41 1.43 2jk8B1 GLY 181 H -0.18 0.35 -0.62 -0.55 8.43 7.44 2jk8B1 GLY 181 HA2 -0.19 0.00 0.30 -0.51 4.01 3.62 2jk8B1 GLY 181 HA3 -0.36 0.04 0.62 -0.51 4.01 3.80 2jk8B1 HIS 182 H -0.29 0.48 -0.05 -0.55 8.41 8.00 2jk8B1 HIS 182 HA -0.12 0.12 0.78 -0.75 4.63 4.66 2jk8B1 HIS 182 HB2 -0.61 0.03 -0.00 -0.04 3.26 2.64 2jk8B1 HIS 182 HB3 -0.15 -0.14 0.17 -0.04 3.20 3.03 2jk8B1 HIS 182 HD2 -0.85 0.07 -0.12 -0.04 6.97 6.02 2jk8B1 HIS 182 HE1 -0.02 -0.17 -0.08 -0.04 7.75 7.43 2jk8B1 GLN 183 H 0.07 0.20 0.19 -0.55 8.47 8.38 2jk8B1 GLN 183 HA 0.01 0.17 0.76 -0.75 4.36 4.56 2jk8B1 GLN 183 HB2 0.01 0.03 0.09 -0.04 2.15 2.24 2jk8B1 GLN 183 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 2jk8B1 GLN 183 HG2 -0.00 0.08 0.01 -0.04 2.40 2.45 2jk8B1 GLN 183 HG3 -0.00 0.03 -0.19 -0.04 2.39 2.18 2jk8B1 GLN 183 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2jk8B1 GLN 183 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 2jk8B1 LEU 184 H 0.02 0.18 0.00 -0.55 8.37 8.02 2jk8B1 LEU 184 HA -0.21 0.22 0.11 -0.75 4.35 3.71 2jk8B1 LEU 184 HB2 0.10 0.01 0.08 -0.04 1.64 1.79 2jk8B1 LEU 184 HB3 -0.60 -0.06 0.03 -0.04 1.64 0.97 2jk8B1 LEU 184 HG 0.28 0.09 -0.19 -0.04 1.64 1.78 2jk8B1 LEU 184 HD13 0.36 0.00 -0.10 -0.04 0.93 1.15 2jk8B1 LEU 184 HD23 -0.19 -0.00 0.01 -0.04 0.89 0.66 2jk8B1 ASN 185 H -0.15 0.46 0.09 -0.55 8.53 8.39 2jk8B1 ASN 185 HA -0.01 0.08 0.68 -0.75 4.76 4.75 2jk8B1 ASN 185 HB2 -0.07 0.09 0.23 -0.04 2.88 3.09 2jk8B1 ASN 185 HB3 -0.02 -0.10 0.08 -0.04 2.79 2.71 2jk8B1 ASN 185 HD21 0.00 0.05 -0.00 -0.04 7.03 7.04 2jk8B1 ASN 185 HD22 0.00 -0.04 0.00 -0.04 7.74 7.66 2jk8B1 PHE 186 H 0.15 0.35 0.22 -0.55 8.34 8.51 2jk8B1 PHE 186 HA -0.06 0.13 0.43 -0.75 4.62 4.36 2jk8B1 PHE 186 HB2 0.04 0.03 0.07 -0.04 3.15 3.24 2jk8B1 PHE 186 HB3 0.02 -0.00 0.06 -0.04 3.06 3.09 2jk8B1 PHE 186 HD2 -0.02 0.04 0.05 -0.04 7.28 7.30 2jk8B1 PHE 186 HE2 -0.24 -0.02 -0.10 -0.04 7.38 6.97 2jk8B1 PHE 186 HZ -0.48 -0.01 -0.09 -0.04 7.32 6.70 2jk8B1 SER 187 H 0.10 0.07 -0.23 -0.55 8.46 7.84 2jk8B1 SER 187 HA 0.08 0.11 0.46 -0.75 4.49 4.39 2jk8B1 SER 187 HB2 0.04 0.03 0.05 -0.04 3.95 4.03 2jk8B1 SER 187 HB3 0.06 0.01 0.06 -0.04 3.93 4.02 2jk8B1 LEU 188 H 0.01 0.24 -0.55 -0.55 8.37 7.53 2jk8B1 LEU 188 HA 0.03 0.13 0.56 -0.75 4.35 4.31 2jk8B1 LEU 188 HB2 -0.04 0.13 -0.00 -0.04 1.64 1.69 2jk8B1 LEU 188 HB3 -0.00 -0.04 0.05 -0.04 1.64 1.60 2jk8B1 LEU 188 HG -0.01 -0.09 -0.09 -0.04 1.64 1.41 2jk8B1 LEU 188 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 2jk8B1 LEU 188 HD23 0.02 0.02 -0.23 -0.04 0.89 0.66 2jk8B1 ILE 189 H 0.05 0.48 -0.42 -0.55 8.25 7.82 2jk8B1 ILE 189 HA 0.00 0.15 0.95 -0.75 4.18 4.52 2jk8B1 ILE 189 HB 0.12 0.11 0.15 -0.04 1.89 2.23 2jk8B1 ILE 189 HG12 -0.06 -0.02 -0.15 -0.04 1.49 1.22 2jk8B1 ILE 189 HG13 -0.04 -0.03 -0.06 -0.04 1.21 1.04 2jk8B1 ILE 189 HG23 0.04 0.03 -0.12 -0.04 0.93 0.83 2jk8B1 ILE 189 HD13 -0.07 0.05 -0.08 -0.04 0.88 0.73 2jk8B1 THR 190 H 0.02 0.12 0.17 -0.55 8.28 8.05 2jk8B1 THR 190 HA 0.04 0.12 0.45 -0.75 4.39 4.24 2jk8B1 THR 190 HB 0.05 0.07 0.27 -0.04 4.32 4.67 2jk8B1 THR 190 HG23 0.04 0.08 0.07 -0.04 1.22 1.37 2jk8B1 LYS 191 H 0.05 0.22 0.29 -0.55 8.42 8.42 2jk8B1 LYS 191 HA 0.06 0.08 0.48 -0.75 4.32 4.18 2jk8B1 LYS 191 HB2 0.05 0.10 0.16 -0.04 1.87 2.14 2jk8B1 LYS 191 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.76 2jk8B1 LYS 191 HG2 0.05 -0.02 0.05 -0.04 1.46 1.50 2jk8B1 LYS 191 HG3 0.05 0.03 0.08 -0.04 1.46 1.58 2jk8B1 LYS 191 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 2jk8B1 LYS 191 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2jk8B1 LYS 191 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2jk8B1 LYS 191 HE3 0.04 0.03 0.02 -0.04 2.99 3.03 2jk8B1 GLU 192 H 0.04 0.40 -0.06 -0.55 8.60 8.44 2jk8B1 GLU 192 HA 0.04 0.07 0.31 -0.75 4.29 3.96 2jk8B1 GLU 192 HB2 0.04 -0.02 -0.22 -0.04 2.09 1.85 2jk8B1 GLU 192 HB3 0.04 -0.00 -0.40 -0.04 1.99 1.60 2jk8B1 GLU 192 HG2 0.04 0.10 -0.27 -0.04 2.34 2.17 2jk8B1 GLU 192 HG3 0.03 -0.06 -0.27 -0.04 2.34 1.99 2jk8B1 ARG 193 H 0.03 0.13 -0.28 -0.55 8.46 7.79 2jk8B1 ARG 193 HA 0.01 0.04 0.28 -0.75 4.34 3.91 2jk8B1 ARG 193 HB2 -0.01 -0.06 0.16 -0.04 1.90 1.94 2jk8B1 ARG 193 HB3 0.01 0.08 0.10 -0.04 1.80 1.94 2jk8B1 ARG 193 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.40 2jk8B1 ARG 193 HG3 -0.05 -0.05 0.01 -0.04 1.67 1.55 2jk8B1 ARG 193 HD2 -0.09 0.10 0.03 -0.04 3.22 3.22 2jk8B1 ARG 193 HD3 -0.07 0.04 0.07 -0.04 3.22 3.22 2jk8B1 MET 194 H 0.04 0.47 -0.22 -0.55 8.47 8.22 2jk8B1 MET 194 HA 0.07 0.00 0.46 -0.75 4.52 4.29 2jk8B1 MET 194 HB2 0.07 0.18 0.09 -0.04 2.15 2.44 2jk8B1 MET 194 HB3 0.09 -0.02 -0.13 -0.04 2.03 1.93 2jk8B1 MET 194 HG2 0.09 -0.00 -0.02 -0.04 2.63 2.66 2jk8B1 MET 194 HG3 0.10 0.02 -0.04 -0.04 2.56 2.60 2jk8B1 MET 194 HE3 0.21 0.00 -0.06 -0.04 2.10 2.21 2jk8B1 MET 195 H 0.05 0.43 -0.33 -0.55 8.47 8.07 2jk8B1 MET 195 HA 0.06 0.01 0.45 -0.75 4.52 4.29 2jk8B1 MET 195 HB2 0.05 0.09 0.11 -0.04 2.15 2.36 2jk8B1 MET 195 HB3 0.04 0.11 0.17 -0.04 2.03 2.31 2jk8B1 MET 195 HG2 0.04 0.00 -0.11 -0.04 2.63 2.52 2jk8B1 MET 195 HG3 0.05 -0.06 0.03 -0.04 2.56 2.54 2jk8B1 MET 195 HE3 0.06 -0.00 -0.01 -0.04 2.10 2.10 2jk8B1 VAL 196 H 0.04 0.57 -0.02 -0.55 8.24 8.28 2jk8B1 VAL 196 HA 0.04 0.02 0.48 -0.75 4.13 3.91 2jk8B1 VAL 196 HB 0.03 0.12 0.13 -0.04 2.12 2.36 2jk8B1 VAL 196 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2jk8B1 VAL 196 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 2jk8B1 ALA 197 H 0.04 0.52 -0.21 -0.55 8.40 8.21 2jk8B1 ALA 197 HA 0.05 -0.03 0.38 -0.75 4.34 3.98 2jk8B1 ALA 197 HB3 0.06 0.02 -0.03 -0.04 1.41 1.42 2jk8B1 SER 198 H 0.08 0.65 -0.09 -0.55 8.46 8.56 2jk8B1 SER 198 HA 0.10 0.01 0.45 -0.75 4.49 4.30 2jk8B1 SER 198 HB2 0.07 0.08 0.19 -0.04 3.95 4.25 2jk8B1 SER 198 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.91 2jk8B1 VAL 199 H 0.05 0.67 -0.05 -0.55 8.24 8.36 2jk8B1 VAL 199 HA 0.04 0.01 0.33 -0.75 4.13 3.75 2jk8B1 VAL 199 HB 0.04 0.07 0.14 -0.04 2.12 2.33 2jk8B1 VAL 199 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 2jk8B1 VAL 199 HG23 0.04 0.07 0.06 -0.04 0.95 1.08 2jk8B1 ALA 200 H 0.04 0.48 -0.33 -0.55 8.40 8.04 2jk8B1 ALA 200 HA 0.03 -0.03 0.45 -0.75 4.34 4.04 2jk8B1 ALA 200 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 2jk8B1 VAL 201 H 0.04 0.45 -0.16 -0.55 8.24 8.01 2jk8B1 VAL 201 HA 0.02 -0.07 0.33 -0.75 4.13 3.66 2jk8B1 VAL 201 HB 0.05 0.10 0.13 -0.04 2.12 2.35 2jk8B1 VAL 201 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 2jk8B1 VAL 201 HG23 0.04 0.10 0.02 -0.04 0.95 1.07 2jk8B1 ALA 202 H 0.03 0.53 -0.01 -0.55 8.40 8.41 2jk8B1 ALA 202 HA 0.02 0.06 0.42 -0.75 4.34 4.09 2jk8B1 ALA 202 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 2jk8B1 GLU 203 H 0.02 0.31 -0.33 -0.55 8.60 8.05 2jk8B1 GLU 203 HA 0.01 0.12 0.66 -0.75 4.29 4.33 2jk8B1 GLU 203 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 2jk8B1 GLU 203 HB3 0.02 -0.02 0.19 -0.04 1.99 2.14 2jk8B1 GLU 203 HG2 0.01 -0.01 -0.21 -0.04 2.34 2.10 2jk8B1 GLU 203 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2jk8B1 ASN 204 H 0.02 0.45 0.17 -0.55 8.53 8.62 2jk8B1 ASN 204 HA 0.01 0.15 0.62 -0.75 4.76 4.79 2jk8B1 ASN 204 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 2jk8B1 ASN 204 HB3 0.01 -0.03 0.10 -0.04 2.79 2.82 2jk8B1 ASN 204 HD21 0.02 -0.02 0.05 -0.04 7.03 7.03 2jk8B1 ASN 204 HD22 0.02 0.07 0.20 -0.04 7.74 7.99 2jk8B1 GLY 205 H 0.01 0.31 -0.07 -0.55 8.43 8.15 2jk8B1 GLY 205 HA2 0.01 0.17 0.35 -0.51 4.01 4.03 2jk8B1 GLY 205 HA3 0.01 0.08 0.73 -0.51 4.01 4.32 2jk8B1 ASP 206 H 0.01 0.27 -0.05 -0.55 8.40 8.09 2jk8B1 ASP 206 HA 0.01 0.07 0.45 -0.75 4.63 4.40 2jk8B1 ASP 206 HB2 0.01 0.07 0.00 -0.04 2.71 2.75 2jk8B1 ASP 206 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 2jk8B1 LEU 207 H 0.00 0.19 0.20 -0.55 8.37 8.22 2jk8B1 LEU 207 HA 0.01 0.17 0.46 -0.75 4.35 4.24 2jk8B1 LEU 207 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2jk8B1 LEU 207 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 2jk8B1 LEU 207 HG -0.01 0.16 -0.01 -0.04 1.64 1.74 2jk8B1 LEU 207 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.85 2jk8B1 LEU 207 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.74 2jk8B1 GLU 208 H 0.01 0.11 -0.10 -0.55 8.60 8.08 2jk8B1 GLU 208 HA 0.02 0.02 0.23 -0.75 4.29 3.80 2jk8B1 GLU 208 HB2 0.03 0.06 0.07 -0.04 2.09 2.21 2jk8B1 GLU 208 HB3 0.03 0.02 -0.02 -0.04 1.99 1.99 2jk8B1 GLU 208 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 2jk8B1 GLU 208 HG3 0.01 -0.06 0.07 -0.04 2.34 2.31 2jk8B1 PRO 209 HA 0.10 0.05 0.42 -0.51 4.44 4.50 2jk8B1 PRO 209 HB2 0.05 0.07 -0.00 -0.04 2.28 2.35 2jk8B1 PRO 209 HB3 0.04 0.03 -0.02 -0.04 2.02 2.04 2jk8B1 PRO 209 HG2 0.04 0.12 0.00 -0.04 2.03 2.15 2jk8B1 PRO 209 HG3 0.05 0.03 0.00 -0.04 2.03 2.07 2jk8B1 PRO 209 HD2 0.04 0.25 -0.28 -0.04 3.68 3.64 2jk8B1 PRO 209 HD3 0.04 0.04 0.01 -0.04 3.65 3.69 2jk8B1 MET 210 H 0.05 0.32 -0.29 -0.55 8.47 8.00 2jk8B1 MET 210 HA 0.10 0.04 0.55 -0.75 4.52 4.46 2jk8B1 MET 210 HB2 0.00 0.16 0.16 -0.04 2.15 2.43 2jk8B1 MET 210 HB3 -0.03 -0.03 -0.05 -0.04 2.03 1.88 2jk8B1 MET 210 HG2 0.07 -0.00 -0.08 -0.04 2.63 2.57 2jk8B1 MET 210 HG3 0.06 0.05 -0.04 -0.04 2.56 2.59 2jk8B1 MET 210 HE3 -0.11 0.00 -0.06 -0.04 2.10 1.89 2jk8B1 GLN 211 H 0.03 0.57 0.04 -0.55 8.47 8.56 2jk8B1 GLN 211 HA -0.00 0.03 0.36 -0.75 4.36 3.99 2jk8B1 GLN 211 HB2 0.02 0.07 0.07 -0.04 2.15 2.27 2jk8B1 GLN 211 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.94 2jk8B1 GLN 211 HG2 -0.06 0.01 -0.02 -0.04 2.40 2.28 2jk8B1 GLN 211 HG3 -0.04 0.08 -0.03 -0.04 2.39 2.36 2jk8B1 GLN 211 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.87 2jk8B1 GLN 211 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.60 2jk8B1 HIS 212 H 0.16 0.62 -0.23 -0.55 8.41 8.41 2jk8B1 HIS 212 HA 0.03 0.01 0.53 -0.75 4.63 4.44 2jk8B1 HIS 212 HB2 0.03 0.04 0.07 -0.04 3.26 3.37 2jk8B1 HIS 212 HB3 0.03 0.20 0.12 -0.04 3.20 3.51 2jk8B1 HIS 212 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.93 2jk8B1 HIS 212 HE1 0.01 0.18 0.03 -0.04 7.75 7.93 2jk8B1 LEU 213 H 0.13 0.39 -0.18 -0.55 8.37 8.17 2jk8B1 LEU 213 HA -0.05 -0.00 0.31 -0.75 4.35 3.86 2jk8B1 LEU 213 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 2jk8B1 LEU 213 HB3 0.11 0.09 0.15 -0.04 1.64 1.95 2jk8B1 LEU 213 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2jk8B1 LEU 213 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 2jk8B1 LEU 213 HD23 -0.20 -0.01 -0.22 -0.04 0.89 0.43 2jk8B1 PHE 214 H 0.29 0.64 -0.17 -0.55 8.34 8.55 2jk8B1 PHE 214 HA -0.14 0.07 0.51 -0.75 4.62 4.30 2jk8B1 PHE 214 HB2 -0.07 0.09 0.08 -0.04 3.15 3.21 2jk8B1 PHE 214 HB3 -0.07 -0.04 -0.05 -0.04 3.06 2.87 2jk8B1 PHE 214 HD2 -0.12 0.08 -0.01 -0.04 7.28 7.18 2jk8B1 PHE 214 HE2 -0.35 -0.01 -0.09 -0.04 7.38 6.88 2jk8B1 PHE 214 HZ -0.56 0.00 -0.14 -0.04 7.32 6.58 2jk8B1 GLU 215 H 0.14 0.42 -0.27 -0.55 8.60 8.34 2jk8B1 GLU 215 HA 0.06 -0.00 0.49 -0.75 4.29 4.08 2jk8B1 GLU 215 HB2 0.05 0.06 0.16 -0.04 2.09 2.32 2jk8B1 GLU 215 HB3 0.10 0.15 0.24 -0.04 1.99 2.44 2jk8B1 GLU 215 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 2jk8B1 GLU 215 HG3 0.04 -0.01 -0.25 -0.04 2.34 2.08 2jk8B1 ASP 216 H 0.08 0.56 -0.10 -0.55 8.40 8.39 2jk8B1 ASP 216 HA 0.03 -0.02 0.38 -0.75 4.63 4.26 2jk8B1 ASP 216 HB2 -0.02 0.15 0.07 -0.04 2.71 2.87 2jk8B1 ASP 216 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.60 2jk8B1 ILE 217 H -0.09 0.22 -0.57 -0.55 8.25 7.26 2jk8B1 ILE 217 HA -0.12 0.09 0.51 -0.75 4.18 3.91 2jk8B1 ILE 217 HB -0.39 0.11 0.04 -0.04 1.89 1.61 2jk8B1 ILE 217 HG12 -0.21 0.23 -0.02 -0.04 1.49 1.45 2jk8B1 ILE 217 HG13 -0.36 -0.08 -0.15 -0.04 1.21 0.57 2jk8B1 ILE 217 HG23 -0.58 -0.01 -0.27 -0.04 0.93 0.03 2jk8B1 ILE 217 HD13 -0.12 0.06 -0.22 -0.04 0.88 0.55 2jk8B1 SER 218 H -0.03 0.17 -0.31 -0.55 8.46 7.73 2jk8B1 SER 218 HA -0.02 0.14 0.85 -0.75 4.49 4.71 2jk8B1 SER 218 HB2 0.06 -0.10 0.10 -0.04 3.95 3.97 2jk8B1 SER 218 HB3 0.04 0.08 0.02 -0.04 3.93 4.02 2jk8B1 ASN 219 H 0.01 0.53 0.16 -0.55 8.53 8.68 2jk8B1 ASN 219 HA 0.02 0.12 0.76 -0.75 4.76 4.91 2jk8B1 ASN 219 HB2 0.02 0.05 0.19 -0.04 2.88 3.11 2jk8B1 ASN 219 HB3 0.02 0.06 0.21 -0.04 2.79 3.03 2jk8B1 ASN 219 HD21 0.03 0.01 0.02 -0.04 7.03 7.04 2jk8B1 ASN 219 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 2jk8B1 PRO 220 HA -0.00 0.10 0.36 -0.51 4.44 4.39 2jk8B1 PRO 220 HB2 0.01 0.00 0.01 -0.04 2.28 2.25 2jk8B1 PRO 220 HB3 0.00 0.07 0.08 -0.04 2.02 2.13 2jk8B1 PRO 220 HG2 0.01 0.04 0.12 -0.04 2.03 2.16 2jk8B1 PRO 220 HG3 0.01 0.15 0.11 -0.04 2.03 2.26 2jk8B1 PRO 220 HD2 0.02 0.01 0.27 -0.04 3.68 3.94 2jk8B1 PRO 220 HD3 0.02 0.42 0.43 -0.04 3.65 4.48 2jk8B1 GLU 221 H 0.01 0.15 -0.14 -0.55 8.60 8.08 2jk8B1 GLU 221 HA 0.01 0.09 0.43 -0.75 4.29 4.06 2jk8B1 GLU 221 HB2 0.02 0.02 0.10 -0.04 2.09 2.19 2jk8B1 GLU 221 HB3 0.03 0.01 -0.01 -0.04 1.99 1.99 2jk8B1 GLU 221 HG2 0.05 0.03 -0.01 -0.04 2.34 2.36 2jk8B1 GLU 221 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.29 2jk8B1 LYS 222 H 0.01 0.23 -0.36 -0.55 8.42 7.75 2jk8B1 LYS 222 HA 0.00 0.07 0.62 -0.75 4.32 4.25 2jk8B1 LYS 222 HB2 0.01 0.20 0.12 -0.04 1.87 2.16 2jk8B1 LYS 222 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2jk8B1 LYS 222 HG2 0.03 0.00 -0.08 -0.04 1.46 1.37 2jk8B1 LYS 222 HG3 0.03 -0.11 -0.07 -0.04 1.46 1.26 2jk8B1 LYS 222 HD2 0.03 0.05 -0.12 -0.04 1.69 1.61 2jk8B1 LYS 222 HD3 0.05 -0.00 -0.08 -0.04 1.68 1.61 2jk8B1 LYS 222 HE2 0.04 0.08 -0.06 -0.04 2.99 3.01 2jk8B1 LYS 222 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.91 2jk8B1 ILE 223 H -0.01 0.34 -0.10 -0.55 8.25 7.93 2jk8B1 ILE 223 HA -0.02 0.13 0.46 -0.75 4.18 3.99 2jk8B1 ILE 223 HB -0.01 0.03 0.08 -0.04 1.89 1.95 2jk8B1 ILE 223 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 2jk8B1 ILE 223 HG13 -0.02 0.19 -0.21 -0.04 1.21 1.13 2jk8B1 ILE 223 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.71 2jk8B1 ILE 223 HD13 -0.02 -0.01 -0.36 -0.04 0.88 0.46 2jk8B1 ARG 224 H -0.01 0.45 -0.20 -0.55 8.46 8.16 2jk8B1 ARG 224 HA -0.01 0.04 0.46 -0.75 4.34 4.08 2jk8B1 ARG 224 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.82 2jk8B1 ARG 224 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 2jk8B1 ARG 224 HG2 -0.01 0.15 0.08 -0.04 1.67 1.86 2jk8B1 ARG 224 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2jk8B1 ARG 224 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 2jk8B1 ARG 224 HD3 -0.00 -0.06 0.06 -0.04 3.22 3.17 2jk8B1 LEU 225 H -0.01 0.26 -0.36 -0.55 8.37 7.71 2jk8B1 LEU 225 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 2jk8B1 LEU 225 HB2 -0.04 0.21 0.05 -0.04 1.64 1.83 2jk8B1 LEU 225 HB3 -0.07 -0.03 -0.14 -0.04 1.64 1.36 2jk8B1 LEU 225 HG -0.03 0.18 0.05 -0.04 1.64 1.81 2jk8B1 LEU 225 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.67 2jk8B1 LEU 225 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 2jk8B1 LEU 226 H -0.01 0.42 -0.17 -0.55 8.37 8.06 2jk8B1 LEU 226 HA 0.03 0.05 0.50 -0.75 4.35 4.18 2jk8B1 LEU 226 HB2 -0.01 0.13 0.14 -0.04 1.64 1.86 2jk8B1 LEU 226 HB3 0.01 0.00 -0.08 -0.04 1.64 1.53 2jk8B1 LEU 226 HG -0.06 -0.07 -0.09 -0.04 1.64 1.37 2jk8B1 LEU 226 HD13 -0.05 0.03 -0.06 -0.04 0.93 0.81 2jk8B1 LEU 226 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2jk8B1 LYS 227 H 0.02 0.63 -0.05 -0.55 8.42 8.46 2jk8B1 LYS 227 HA 0.03 0.02 0.43 -0.75 4.32 4.05 2jk8B1 LYS 227 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 2jk8B1 LYS 227 HB3 0.00 -0.02 -0.04 -0.04 1.79 1.69 2jk8B1 LYS 227 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 2jk8B1 LYS 227 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2jk8B1 LYS 227 HD2 -0.01 -0.00 -0.13 -0.04 1.69 1.51 2jk8B1 LYS 227 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2jk8B1 LYS 227 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 2jk8B1 LYS 227 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2jk8B1 GLU 228 H 0.03 0.44 -0.25 -0.55 8.60 8.28 2jk8B1 GLU 228 HA 0.03 0.02 0.35 -0.75 4.29 3.93 2jk8B1 GLU 228 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 2jk8B1 GLU 228 HB3 0.04 0.15 0.11 -0.04 1.99 2.24 2jk8B1 GLU 228 HG2 0.06 0.10 -0.28 -0.04 2.34 2.18 2jk8B1 GLU 228 HG3 0.04 0.00 0.04 -0.04 2.34 2.37 2jk8B1 PHE 229 H 0.17 0.35 -0.32 -0.55 8.34 7.98 2jk8B1 PHE 229 HA -0.03 0.05 0.38 -0.75 4.62 4.25 2jk8B1 PHE 229 HB2 -0.07 0.03 0.02 -0.04 3.15 3.10 2jk8B1 PHE 229 HB3 -0.06 0.08 0.11 -0.04 3.06 3.15 2jk8B1 PHE 229 HD2 -0.08 0.03 -0.20 -0.04 7.28 6.98 2jk8B1 PHE 229 HE2 -0.18 -0.01 -0.12 -0.04 7.38 7.03 2jk8B1 PHE 229 HZ -0.73 -0.01 -0.10 -0.04 7.32 6.44 2jk8B1 MET 230 H 0.14 0.66 -0.09 -0.55 8.47 8.63 2jk8B1 MET 230 HA -0.14 -0.01 0.44 -0.75 4.52 4.06 2jk8B1 MET 230 HB2 0.04 0.11 0.09 -0.04 2.15 2.36 2jk8B1 MET 230 HB3 0.00 -0.07 0.01 -0.04 2.03 1.93 2jk8B1 MET 230 HG2 0.17 0.15 0.05 -0.04 2.63 2.96 2jk8B1 MET 230 HG3 0.06 -0.02 -0.03 -0.04 2.56 2.53 2jk8B1 MET 230 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.04 2jk8B1 HIS 231 H 0.06 0.43 -0.36 -0.55 8.41 8.00 2jk8B1 HIS 231 HA -0.07 -0.02 0.47 -0.75 4.63 4.26 2jk8B1 HIS 231 HB2 -0.04 -0.04 0.08 -0.04 3.26 3.22 2jk8B1 HIS 231 HB3 -0.05 0.17 0.18 -0.04 3.20 3.46 2jk8B1 HIS 231 HD2 -0.06 0.04 -0.09 -0.04 6.97 6.81 2jk8B1 HIS 231 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 2jk8B1 THR 232 H -0.16 0.37 -0.22 -0.55 8.28 7.73 2jk8B1 THR 232 HA -0.35 0.03 0.32 -0.75 4.39 3.64 2jk8B1 THR 232 HB -0.18 -0.03 0.09 -0.04 4.32 4.15 2jk8B1 THR 232 HG23 -0.04 0.06 0.07 -0.04 1.22 1.27 2jk8B1 MET 233 H -0.33 0.25 -0.57 -0.55 8.47 7.28 2jk8B1 MET 233 HA -0.23 0.03 0.54 -0.75 4.52 4.11 2jk8B1 MET 233 HB2 -0.18 0.18 0.07 -0.04 2.15 2.18 2jk8B1 MET 233 HB3 -0.16 -0.13 0.02 -0.04 2.03 1.71 2jk8B1 MET 233 HG2 -0.54 0.17 0.02 -0.04 2.63 2.24 2jk8B1 MET 233 HG3 -0.26 -0.09 -0.02 -0.04 2.56 2.14 2jk8B1 MET 233 HE3 -0.14 -0.02 -0.17 -0.04 2.10 1.72 2jk8B1 LYS 234 H -0.23 0.39 -0.14 -0.55 8.42 7.88 2jk8B1 LYS 234 HA -0.10 -0.12 0.35 -0.75 4.32 3.69 2jk8B1 LYS 234 HB2 -0.24 0.34 0.25 -0.04 1.87 2.18 2jk8B1 LYS 234 HB3 -0.13 -0.03 -0.00 -0.04 1.79 1.58 2jk8B1 LYS 234 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.42 2jk8B1 LYS 234 HG3 -0.05 -0.08 0.08 -0.04 1.46 1.37 2jk8B1 LYS 234 HD2 -0.08 0.15 0.08 -0.04 1.69 1.80 2jk8B1 LYS 234 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 2jk8B1 LYS 234 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 2jk8B1 LYS 234 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2jk8B1 ASN 235 H -0.07 0.05 0.20 -0.55 8.53 8.16 2jk8B1 ASN 235 HA -0.05 -0.06 0.36 -0.75 4.76 4.25 2jk8B1 ASN 235 HB2 -0.07 0.22 -0.10 -0.04 2.88 2.89 2jk8B1 ASN 235 HB3 -0.05 -0.02 0.19 -0.04 2.79 2.87 2jk8B1 ASN 235 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.96 2jk8B1 ASN 235 HD22 -0.03 0.01 0.05 -0.04 7.74 7.72 2jk8B1 THR 236 H -0.10 0.64 -0.25 -0.55 8.28 8.03 2jk8B1 THR 236 HA -0.06 0.13 0.66 -0.75 4.39 4.35 2jk8B1 THR 236 HB -0.07 -0.06 0.08 -0.04 4.32 4.22 2jk8B1 THR 236 HG23 -0.13 0.05 -0.01 -0.04 1.22 1.09 2jk8B1 GLY 237 H -0.06 0.04 -0.03 -0.55 8.43 7.84 2jk8B1 GLY 237 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 2jk8B1 GLY 237 HA3 -0.03 0.19 0.77 -0.51 4.01 4.42 2jk8B1 ARG 238 H -0.06 0.08 0.06 -0.55 8.46 7.99 2jk8B1 ARG 238 HA -0.02 0.17 0.49 -0.75 4.34 4.23 2jk8B1 ARG 238 HB2 -0.09 0.03 0.05 -0.04 1.90 1.85 2jk8B1 ARG 238 HB3 -0.06 -0.02 -0.12 -0.04 1.80 1.56 2jk8B1 ARG 238 HG2 -0.04 0.02 -0.24 -0.04 1.67 1.36 2jk8B1 ARG 238 HG3 -0.07 0.06 -0.07 -0.04 1.67 1.55 2jk8B1 ARG 238 HD2 -0.01 -0.00 -0.06 -0.04 3.22 3.11 2jk8B1 ARG 238 HD3 -0.01 0.03 -0.07 -0.04 3.22 3.13 2jk8B1 ASN 239 H -0.00 0.25 0.11 -0.55 8.53 8.34 2jk8B1 ASN 239 HA -0.01 0.13 0.93 -0.75 4.76 5.06 2jk8B1 ASN 239 HB2 -0.00 0.11 -0.08 -0.04 2.88 2.86 2jk8B1 ASN 239 HB3 0.01 0.04 0.14 -0.04 2.79 2.94 2jk8B1 ASN 239 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 2jk8B1 ASN 239 HD22 0.01 0.07 -0.01 -0.04 7.74 7.77 2jk8B1 VAL 240 H 0.00 0.22 0.13 -0.55 8.24 8.04 2jk8B1 VAL 240 HA 0.07 0.20 0.63 -0.75 4.13 4.28 2jk8B1 VAL 240 HB -0.02 0.03 0.00 -0.04 2.12 2.08 2jk8B1 VAL 240 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 2jk8B1 VAL 240 HG23 -0.09 0.02 -0.14 -0.04 0.95 0.69 2jk8B1 ASN 241 H 0.03 0.09 -0.03 -0.55 8.53 8.07 2jk8B1 ASN 241 HA 0.04 0.08 0.37 -0.75 4.76 4.50 2jk8B1 ASN 241 HB2 0.02 0.04 0.14 -0.04 2.88 3.04 2jk8B1 ASN 241 HB3 0.03 0.06 0.01 -0.04 2.79 2.84 2jk8B1 ASN 241 HD21 0.04 0.10 0.09 -0.04 7.03 7.22 2jk8B1 ASN 241 HD22 0.03 0.07 0.08 -0.04 7.74 7.88 2jk8B1 ASP 242 H 0.05 0.14 -0.34 -0.55 8.40 7.71 2jk8B1 ASP 242 HA 0.05 0.07 0.81 -0.75 4.63 4.80 2jk8B1 ASP 242 HB2 0.04 0.07 0.02 -0.04 2.71 2.81 2jk8B1 ASP 242 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 2jk8B1 ARG 243 H 0.07 0.45 -0.36 -0.55 8.46 8.06 2jk8B1 ARG 243 HA 0.07 0.22 0.85 -0.75 4.34 4.72 2jk8B1 ARG 243 HB2 0.21 0.01 -0.02 -0.04 1.90 2.06 2jk8B1 ARG 243 HB3 0.18 0.17 0.01 -0.04 1.80 2.12 2jk8B1 ARG 243 HG2 0.09 -0.29 -0.52 -0.04 1.67 0.91 2jk8B1 ARG 243 HG3 0.15 -0.06 0.03 -0.04 1.67 1.75 2jk8B1 ARG 243 HD2 0.13 0.01 -0.03 -0.04 3.22 3.28 2jk8B1 ARG 243 HD3 0.18 0.10 -0.02 -0.04 3.22 3.43 2jk8B1 PRO 244 HA 0.02 -0.05 0.54 -0.51 4.44 4.44 2jk8B1 PRO 244 HB2 0.00 -0.02 0.08 -0.04 2.28 2.30 2jk8B1 PRO 244 HB3 0.00 0.02 0.01 -0.04 2.02 2.02 2jk8B1 PRO 244 HG2 0.01 0.08 0.03 -0.04 2.03 2.11 2jk8B1 PRO 244 HG3 0.02 0.02 -0.03 -0.04 2.03 2.01 2jk8B1 PRO 244 HD2 0.03 0.19 0.09 -0.04 3.68 3.94 2jk8B1 PRO 244 HD3 0.04 0.18 0.17 -0.04 3.65 3.99 2jk8B1 VAL 245 H 0.00 0.12 0.28 -0.55 8.24 8.09 2jk8B1 VAL 245 HA -0.02 0.25 1.01 -0.75 4.13 4.62 2jk8B1 VAL 245 HB -0.02 -0.06 0.22 -0.04 2.12 2.21 2jk8B1 VAL 245 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.51 2jk8B1 VAL 245 HG23 0.07 0.04 -0.07 -0.04 0.95 0.94 2jk8B1 MET 246 H -0.13 0.74 0.33 -0.55 8.47 8.87 2jk8B1 MET 246 HA -0.13 0.18 0.95 -0.75 4.52 4.77 2jk8B1 MET 246 HB2 -0.09 -0.04 -0.10 -0.04 2.15 1.88 2jk8B1 MET 246 HB3 -0.11 0.12 -0.02 -0.04 2.03 1.97 2jk8B1 MET 246 HG2 -0.36 0.01 -0.09 -0.04 2.63 2.15 2jk8B1 MET 246 HG3 -0.16 0.08 -0.43 -0.04 2.56 2.01 2jk8B1 MET 246 HE3 -0.04 -0.03 -0.40 -0.04 2.10 1.58 2jk8B1 VAL 247 H -0.03 0.17 0.15 -0.55 8.24 7.98 2jk8B1 VAL 247 HA -0.10 0.16 0.87 -0.75 4.13 4.31 2jk8B1 VAL 247 HB 0.06 -0.04 0.08 -0.04 2.12 2.19 2jk8B1 VAL 247 HG13 0.01 0.03 -0.10 -0.04 0.97 0.88 2jk8B1 VAL 247 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2jk8B1 ALA 248 H -0.06 0.69 0.24 -0.55 8.40 8.72 2jk8B1 ALA 248 HA -0.11 -0.06 0.23 -0.75 4.34 3.65 2jk8B1 ALA 248 HB3 0.13 0.00 -0.01 -0.04 1.41 1.49 2jk8B1 LYS 249 H 0.35 0.05 0.12 -0.55 8.42 8.40 2jk8B1 LYS 249 HA -0.07 0.07 0.56 -0.75 4.32 4.13 2jk8B1 LYS 249 HB2 0.11 -0.05 0.10 -0.04 1.87 1.99 2jk8B1 LYS 249 HB3 -0.04 0.06 -0.13 -0.04 1.79 1.64 2jk8B1 LYS 249 HG2 -0.33 0.00 0.06 -0.04 1.46 1.15 2jk8B1 LYS 249 HG3 -0.77 0.03 0.04 -0.04 1.46 0.72 2jk8B1 LYS 249 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.57 2jk8B1 LYS 249 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.54 2jk8B1 LYS 249 HE2 -0.26 -0.00 -0.02 -0.04 2.99 2.67 2jk8B1 LYS 249 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.93 2jk8B1 GLU 250 H -0.04 0.09 0.15 -0.55 8.60 8.26 2jk8B1 GLU 250 HA -0.03 0.11 0.38 -0.75 4.29 4.00 2jk8B1 GLU 250 HB2 -0.03 -0.09 0.16 -0.04 2.09 2.09 2jk8B1 GLU 250 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.87 2jk8B1 GLU 250 HG2 -0.02 -0.03 0.10 -0.04 2.34 2.35 2jk8B1 GLU 250 HG3 -0.02 0.10 0.05 -0.04 2.34 2.43 2jk8B1 GLY 251 H -0.08 0.51 0.07 -0.55 8.43 8.39 2jk8B1 GLY 251 HA2 -0.08 0.01 0.36 -0.51 4.01 3.79 2jk8B1 GLY 251 HA3 -0.06 0.08 0.68 -0.51 4.01 4.20 2jk8B1 GLU 252 H -0.06 0.20 -0.52 -0.55 8.60 7.68 2jk8B1 GLU 252 HA -0.15 0.08 0.36 -0.75 4.29 3.82 2jk8B1 GLU 252 HB2 -0.17 0.01 -0.04 -0.04 2.09 1.85 2jk8B1 GLU 252 HB3 -0.38 -0.01 0.01 -0.04 1.99 1.56 2jk8B1 GLU 252 HG2 -0.10 0.02 -0.14 -0.04 2.34 2.08 2jk8B1 GLU 252 HG3 -0.06 -0.01 -0.14 -0.04 2.34 2.09 2jk8B1 THR 253 H -0.29 0.16 0.15 -0.55 8.28 7.76 2jk8B1 THR 253 HA -0.13 0.26 1.05 -0.75 4.39 4.81 2jk8B1 THR 253 HB -0.11 -0.05 0.11 -0.04 4.32 4.22 2jk8B1 THR 253 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 2jk8B1 TYR 254 H 0.20 0.67 0.35 -0.55 8.29 8.96 2jk8B1 TYR 254 HA 0.06 0.13 0.81 -0.75 4.56 4.81 2jk8B1 TYR 254 HB2 0.21 0.01 -0.02 -0.04 3.06 3.22 2jk8B1 TYR 254 HB3 0.11 -0.02 -0.04 -0.04 2.98 2.99 2jk8B1 TYR 254 HD2 0.10 0.07 -0.10 -0.04 7.15 7.19 2jk8B1 TYR 254 HE2 0.06 0.08 -0.11 -0.04 6.85 6.83 2jk8B1 THR 255 H 0.16 0.24 0.14 -0.55 8.28 8.27 2jk8B1 THR 255 HA 0.14 0.23 0.82 -0.75 4.39 4.82 2jk8B1 THR 255 HB 0.06 0.03 -0.15 -0.04 4.32 4.22 2jk8B1 THR 255 HG23 0.04 -0.01 0.01 -0.04 1.22 1.23 2jk8B1 GLY 256 H 0.11 0.49 0.16 -0.55 8.43 8.64 2jk8B1 GLY 256 HA2 0.06 0.02 0.52 -0.51 4.01 4.09 2jk8B1 GLY 256 HA3 0.08 0.16 0.45 -0.51 4.01 4.19 2jk8B1 THR 257 H 0.06 0.43 0.35 -0.55 8.28 8.57 2jk8B1 THR 257 HA 0.09 0.39 0.95 -0.75 4.39 5.06 2jk8B1 THR 257 HB 0.07 0.03 0.03 -0.04 4.32 4.40 2jk8B1 THR 257 HG23 0.04 0.03 -0.03 -0.04 1.22 1.22 2jk8B1 TYR 258 H 0.19 0.27 0.01 -0.55 8.29 8.21 2jk8B1 TYR 258 HA 0.05 0.11 0.52 -0.75 4.56 4.49 2jk8B1 TYR 258 HB2 -0.01 0.14 0.08 -0.04 3.06 3.23 2jk8B1 TYR 258 HB3 0.01 -0.15 0.20 -0.04 2.98 3.00 2jk8B1 TYR 258 HD2 -0.03 0.01 -0.40 -0.04 7.15 6.70 2jk8B1 TYR 258 HE2 -0.18 0.07 -0.12 -0.04 6.85 6.58 2jk8B1 ARG 259 H -0.18 0.70 0.40 -0.55 8.46 8.82 2jk8B1 ARG 259 HA -0.05 0.14 0.86 -0.75 4.34 4.53 2jk8B1 ARG 259 HB2 0.07 0.10 -0.16 -0.04 1.90 1.87 2jk8B1 ARG 259 HB3 0.08 0.00 0.06 -0.04 1.80 1.90 2jk8B1 ARG 259 HG2 0.07 -0.03 -0.31 -0.04 1.67 1.36 2jk8B1 ARG 259 HG3 0.22 0.01 -0.25 -0.04 1.67 1.61 2jk8B1 ARG 259 HD2 0.22 -0.01 -0.06 -0.04 3.22 3.32 2jk8B1 ARG 259 HD3 0.07 0.03 0.06 -0.04 3.22 3.33 2jk8B1 GLY 260 H -1.43 -0.03 -0.05 -0.55 8.43 6.38 2jk8B1 GLY 260 HA2 -0.44 0.01 0.32 -0.51 4.01 3.39 2jk8B1 GLY 260 HA3 -0.19 0.24 0.72 -0.51 4.01 4.27 2jk8B1 ALA 261 H 0.03 0.15 0.16 -0.55 8.40 8.20 2jk8B1 ALA 261 HA 0.16 0.08 0.89 -0.75 4.34 4.72 2jk8B1 ALA 261 HB3 0.19 0.01 0.03 -0.04 1.41 1.60 2jk8B1 GLY 262 H 0.10 0.28 0.09 -0.55 8.43 8.36 2jk8B1 GLY 262 HA2 0.04 0.17 0.60 -0.51 4.01 4.31 2jk8B1 GLY 262 HA3 0.05 -0.05 0.40 -0.51 4.01 3.90 2jk8B1 LEU 263 H 0.02 0.11 0.15 -0.55 8.37 8.10 2jk8B1 LEU 263 HA 0.02 0.19 0.69 -0.75 4.35 4.50 2jk8B1 LEU 263 HB2 -0.00 -0.06 0.21 -0.04 1.64 1.75 2jk8B1 LEU 263 HB3 0.00 0.03 0.03 -0.04 1.64 1.66 2jk8B1 LEU 263 HG 0.00 0.00 0.02 -0.04 1.64 1.63 2jk8B1 LEU 263 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2jk8B1 LEU 263 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2jk8B1 GLU 264 H 0.01 0.06 0.12 -0.55 8.60 8.24 2jk8B1 GLU 264 HA 0.00 0.14 0.44 -0.75 4.29 4.12 2jk8B1 GLU 264 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 2jk8B1 GLU 264 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 2jk8B1 GLU 264 HG2 -0.01 0.03 -0.02 -0.04 2.34 2.30 2jk8B1 GLU 264 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 2jk8B1 GLY 265 H 0.03 0.10 -0.02 -0.55 8.43 7.98 2jk8B1 GLY 265 HA2 0.01 0.01 0.84 -0.51 4.01 4.35 2jk8B1 GLY 265 HA3 -0.08 0.11 0.33 -0.51 4.01 3.86 2jk8B1 PHE 266 H -0.50 0.43 0.24 -0.55 8.34 7.96 2jk8B1 PHE 266 HA 0.00 0.25 0.94 -0.75 4.62 5.05 2jk8B1 PHE 266 HB2 0.06 0.05 -0.05 -0.04 3.15 3.16 2jk8B1 PHE 266 HB3 0.07 -0.03 -0.16 -0.04 3.06 2.89 2jk8B1 PHE 266 HD2 -0.02 -0.00 -0.38 -0.04 7.28 6.84 2jk8B1 PHE 266 HE2 -0.28 0.10 -0.33 -0.04 7.38 6.83 2jk8B1 PHE 266 HZ -1.70 0.01 -0.24 -0.04 7.32 5.34 2jk8B1 ALA 267 H 0.13 0.47 0.17 -0.55 8.40 8.62 2jk8B1 ALA 267 HA -0.06 0.24 0.96 -0.75 4.34 4.73 2jk8B1 ALA 267 HB3 0.19 0.03 -0.10 -0.04 1.41 1.48 2jk8B1 LEU 268 H 0.03 0.66 0.27 -0.55 8.37 8.78 2jk8B1 LEU 268 HA 0.13 0.18 0.97 -0.75 4.35 4.88 2jk8B1 LEU 268 HB2 0.06 -0.05 -0.03 -0.04 1.64 1.57 2jk8B1 LEU 268 HB3 0.10 0.00 -0.17 -0.04 1.64 1.54 2jk8B1 LEU 268 HG 0.34 -0.04 -0.28 -0.04 1.64 1.62 2jk8B1 LEU 268 HD13 0.24 -0.01 -0.25 -0.04 0.93 0.86 2jk8B1 LEU 268 HD23 0.24 0.01 -0.25 -0.04 0.89 0.84 2jk8B1 ASN 269 H 0.05 0.67 0.26 -0.55 8.53 8.97 2jk8B1 ASN 269 HA -0.18 0.46 0.94 -0.75 4.76 5.23 2jk8B1 ASN 269 HB2 -0.07 0.07 -0.02 -0.04 2.88 2.81 2jk8B1 ASN 269 HB3 -0.01 -0.05 0.17 -0.04 2.79 2.86 2jk8B1 ASN 269 HD21 -0.05 -0.04 -0.04 -0.04 7.03 6.86 2jk8B1 ASN 269 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.70 2jk8B1 VAL 270 H -0.08 0.52 -0.05 -0.55 8.24 8.08 2jk8B1 VAL 270 HA 0.03 0.19 0.96 -0.75 4.13 4.56 2jk8B1 VAL 270 HB 0.05 -0.02 0.08 -0.04 2.12 2.20 2jk8B1 VAL 270 HG13 0.10 0.08 -0.01 -0.04 0.97 1.11 2jk8B1 VAL 270 HG23 0.10 -0.00 -0.34 -0.04 0.95 0.67 2jk8B1 LYS 271 H -0.00 0.20 0.05 -0.55 8.42 8.11 2jk8B1 LYS 271 HA -0.01 0.04 0.34 -0.75 4.32 3.93 2jk8B1 LYS 271 HB2 0.01 0.10 0.02 -0.04 1.87 1.96 2jk8B1 LYS 271 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 2jk8B1 LYS 271 HG2 0.01 0.01 0.09 -0.04 1.46 1.52 2jk8B1 LYS 271 HG3 0.02 -0.00 -0.03 -0.04 1.46 1.41 2jk8B1 LYS 271 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2jk8B1 LYS 271 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2jk8B1 LYS 271 HE2 0.02 0.00 0.02 -0.04 2.99 2.98 2jk8B1 LYS 271 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2jk8B1 GLY 272 H -0.09 0.06 -0.25 -0.55 8.43 7.61 2jk8B1 GLY 272 HA2 -0.11 -0.00 0.27 -0.51 4.01 3.65 2jk8B1 GLY 272 HA3 -0.05 0.14 0.37 -0.51 4.01 3.95 2jk8B1 ALA 273 H -0.09 0.36 -0.51 -0.55 8.40 7.62 2jk8B1 ALA 273 HA -0.07 0.18 0.57 -0.75 4.34 4.26 2jk8B1 ALA 273 HB3 -0.03 -0.00 0.02 -0.04 1.41 1.36 2jk8B1 TYR 274 H 0.03 0.75 0.34 -0.55 8.29 8.86 2jk8B1 TYR 274 HA -0.07 0.41 0.97 -0.75 4.56 5.12 2jk8B1 TYR 274 HB2 -0.18 -0.06 0.23 -0.04 3.06 3.02 2jk8B1 TYR 274 HB3 -0.36 -0.01 0.01 -0.04 2.98 2.59 2jk8B1 TYR 274 HD2 0.04 0.02 -0.10 -0.04 7.15 7.07 2jk8B1 TYR 274 HE2 0.07 -0.02 -0.09 -0.04 6.85 6.77 2jk8B1 ILE 275 H -0.07 0.32 0.03 -0.55 8.25 7.98 2jk8B1 ILE 275 HA -0.19 0.21 0.87 -0.75 4.18 4.31 2jk8B1 ILE 275 HB -0.18 -0.06 -0.05 -0.04 1.89 1.57 2jk8B1 ILE 275 HG12 -0.08 -0.02 -0.25 -0.04 1.49 1.10 2jk8B1 ILE 275 HG13 -0.23 -0.01 -0.15 -0.04 1.21 0.78 2jk8B1 ILE 275 HG23 -0.70 0.01 -0.24 -0.04 0.93 -0.05 2jk8B1 ILE 275 HD13 -0.09 0.02 -0.28 -0.04 0.88 0.49 2jk8B1 ILE 276 H -0.23 0.65 0.43 -0.55 8.25 8.55 2jk8B1 ILE 276 HA -0.35 0.30 0.91 -0.75 4.18 4.29 2jk8B1 ILE 276 HB -0.23 -0.01 0.07 -0.04 1.89 1.68 2jk8B1 ILE 276 HG12 -0.45 0.07 -0.10 -0.04 1.49 0.97 2jk8B1 ILE 276 HG13 -0.52 -0.06 -0.35 -0.04 1.21 0.23 2jk8B1 ILE 276 HG23 -0.19 -0.00 -0.22 -0.04 0.93 0.49 2jk8B1 ILE 276 HD13 -0.65 -0.01 -0.18 -0.04 0.88 0.00 2jk8B1 GLY 277 H -0.86 0.48 0.24 -0.55 8.43 7.75 2jk8B1 GLY 277 HA2 -0.20 0.11 0.85 -0.51 4.01 4.26 2jk8B1 GLY 277 HA3 -0.89 0.07 0.18 -0.51 4.01 2.86 2jk8B1 ASN 278 H 0.05 0.15 0.13 -0.55 8.53 8.32 2jk8B1 ASN 278 HA -0.11 0.20 0.75 -0.75 4.76 4.85 2jk8B1 ASN 278 HB2 -0.13 0.05 0.14 -0.04 2.88 2.90 2jk8B1 ASN 278 HB3 -0.72 -0.06 0.13 -0.04 2.79 2.10 2jk8B1 ASN 278 HD21 -0.16 0.08 0.04 -0.04 7.03 6.96 2jk8B1 ASN 278 HD22 -0.59 -0.02 -0.02 -0.04 7.74 7.06 2jk8B1 ILE 279 H 0.00 0.80 0.43 -0.55 8.25 8.94 2jk8B1 ILE 279 HA 0.33 0.03 0.21 -0.75 4.18 4.00 2jk8B1 ILE 279 HB 0.10 -0.04 -0.42 -0.04 1.89 1.48 2jk8B1 ILE 279 HG12 0.08 -0.02 -0.02 -0.04 1.49 1.48 2jk8B1 ILE 279 HG13 0.21 -0.10 -0.13 -0.04 1.21 1.15 2jk8B1 ILE 279 HG23 0.03 0.05 -0.10 -0.04 0.93 0.87 2jk8B1 ILE 279 HD13 0.07 0.01 -0.09 -0.04 0.88 0.84 2jk8B1 ASP 280 H -0.07 0.05 -0.25 -0.55 8.40 7.58 2jk8B1 ASP 280 HA 0.03 0.16 0.51 -0.75 4.63 4.58 2jk8B1 ASP 280 HB2 -0.15 -0.05 0.01 -0.04 2.71 2.48 2jk8B1 ASP 280 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 2jk8B1 HIS 281 H 0.03 0.26 -0.34 -0.55 8.41 7.82 2jk8B1 HIS 281 HA 0.17 0.09 0.47 -0.75 4.63 4.61 2jk8B1 HIS 281 HB2 0.48 0.08 0.03 -0.04 3.26 3.81 2jk8B1 HIS 281 HB3 0.42 0.03 0.11 -0.04 3.20 3.72 2jk8B1 HIS 281 HD2 0.11 0.09 -0.15 -0.04 6.97 6.97 2jk8B1 HIS 281 HE1 0.07 0.00 -0.01 -0.04 7.75 7.77 2jk8B1 LEU 282 H 0.19 0.19 -0.48 -0.55 8.37 7.72 2jk8B1 LEU 282 HA 0.20 0.09 0.62 -0.75 4.35 4.50 2jk8B1 LEU 282 HB2 -0.03 0.18 -0.02 -0.04 1.64 1.73 2jk8B1 LEU 282 HB3 -0.07 0.00 -0.14 -0.04 1.64 1.38 2jk8B1 LEU 282 HG -0.52 -0.05 -0.14 -0.04 1.64 0.89 2jk8B1 LEU 282 HD13 -0.53 -0.01 -0.12 -0.04 0.93 0.22 2jk8B1 LEU 282 HD23 -0.24 -0.00 -0.07 -0.04 0.89 0.54 2jk8B1 PRO 283 HA 0.05 0.21 0.69 -0.51 4.44 4.88 2jk8B1 PRO 283 HB2 0.00 -0.25 0.13 -0.04 2.28 2.13 2jk8B1 PRO 283 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 2jk8B1 PRO 283 HG2 0.03 0.03 0.11 -0.04 2.03 2.17 2jk8B1 PRO 283 HG3 0.06 0.11 0.10 -0.04 2.03 2.25 2jk8B1 PRO 283 HD2 0.02 0.03 0.20 -0.04 3.68 3.88 2jk8B1 PRO 283 HD3 0.14 0.22 0.22 -0.04 3.65 4.19 2jk8B1 PRO 284 HA 0.00 0.11 0.35 -0.51 4.44 4.38 2jk8B1 PRO 284 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 2jk8B1 PRO 284 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2jk8B1 PRO 284 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2jk8B1 PRO 284 HG3 0.02 0.10 0.11 -0.04 2.03 2.23 2jk8B1 PRO 284 HD2 0.03 0.02 0.24 -0.04 3.68 3.93 2jk8B1 PRO 284 HD3 0.04 0.41 0.30 -0.04 3.65 4.36 2jk8B1 GLU 285 H -0.00 0.04 -0.43 -0.55 8.60 7.66 2jk8B1 GLU 285 HA -0.01 0.14 0.58 -0.75 4.29 4.24 2jk8B1 GLU 285 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.04 2jk8B1 GLU 285 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.96 2jk8B1 GLU 285 HG2 -0.00 0.04 -0.03 -0.04 2.34 2.30 2jk8B1 GLU 285 HG3 -0.00 -0.04 -0.03 -0.04 2.34 2.23 2jk8B1 GLN 286 H -0.03 0.19 -0.09 -0.55 8.47 7.99 2jk8B1 GLN 286 HA -0.06 0.08 0.45 -0.75 4.36 4.08 2jk8B1 GLN 286 HB2 -0.05 0.04 0.16 -0.04 2.15 2.26 2jk8B1 GLN 286 HB3 -0.14 0.03 -0.12 -0.04 2.02 1.76 2jk8B1 GLN 286 HG2 -0.07 0.03 0.02 -0.04 2.40 2.35 2jk8B1 GLN 286 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.30 2jk8B1 GLN 286 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 2jk8B1 GLN 286 HE22 -0.05 0.00 0.01 -0.04 7.69 7.62 2jk8B1 LEU 287 H -0.08 0.36 -0.20 -0.55 8.37 7.90 2jk8B1 LEU 287 HA -0.17 0.00 0.18 -0.75 4.35 3.62 2jk8B1 LEU 287 HB2 -0.06 0.04 -0.04 -0.04 1.64 1.54 2jk8B1 LEU 287 HB3 -0.03 0.06 -0.12 -0.04 1.64 1.51 2jk8B1 LEU 287 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 2jk8B1 LEU 287 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 2jk8B1 LEU 287 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2jk8B1 LYS 288 H -0.04 0.15 -0.65 -0.55 8.42 7.33 2jk8B1 LYS 288 HA -0.02 0.01 0.34 -0.75 4.32 3.90 2jk8B1 LYS 288 HB2 -0.03 0.16 0.10 -0.04 1.87 2.06 2jk8B1 LYS 288 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 2jk8B1 LYS 288 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.38 2jk8B1 LYS 288 HG3 -0.02 0.19 0.09 -0.04 1.46 1.67 2jk8B1 LYS 288 HD2 -0.01 0.03 0.11 -0.04 1.69 1.77 2jk8B1 LYS 288 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2jk8B1 LYS 288 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2jk8B1 LYS 288 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 2jk8B1 ILE 289 H -0.05 0.31 -0.14 -0.55 8.25 7.82 2jk8B1 ILE 289 HA -0.03 0.13 0.84 -0.75 4.18 4.37 2jk8B1 ILE 289 HB -0.04 0.04 0.23 -0.04 1.89 2.08 2jk8B1 ILE 289 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.37 2jk8B1 ILE 289 HG13 -0.03 0.02 0.00 -0.04 1.21 1.17 2jk8B1 ILE 289 HG23 -0.03 -0.03 0.08 -0.04 0.93 0.92 2jk8B1 ILE 289 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.82 2jk8B1 LEU 290 H -0.07 0.37 -0.36 -0.55 8.37 7.76 2jk8B1 LEU 290 HA -0.14 0.05 0.75 -0.75 4.35 4.25 2jk8B1 LEU 290 HB2 -0.27 0.22 -0.27 -0.04 1.64 1.27 2jk8B1 LEU 290 HB3 -0.59 -0.07 0.02 -0.04 1.64 0.96 2jk8B1 LEU 290 HG -0.43 -0.04 -0.05 -0.04 1.64 1.09 2jk8B1 LEU 290 HD13 -0.18 0.04 -0.06 -0.04 0.93 0.69 2jk8B1 LEU 290 HD23 -0.84 -0.04 -0.18 -0.04 0.89 -0.21 2jk8B1 LYS 291 H -0.02 0.10 0.02 -0.55 8.42 7.97 2jk8B1 LYS 291 HA 0.11 0.20 0.66 -0.75 4.32 4.54 2jk8B1 LYS 291 HB2 0.04 -0.06 -0.00 -0.04 1.87 1.80 2jk8B1 LYS 291 HB3 0.05 0.09 0.06 -0.04 1.79 1.95 2jk8B1 LYS 291 HG2 0.03 0.06 -0.03 -0.04 1.46 1.47 2jk8B1 LYS 291 HG3 0.01 -0.06 -0.08 -0.04 1.46 1.29 2jk8B1 LYS 291 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2jk8B1 LYS 291 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2jk8B1 LYS 291 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2jk8B1 LYS 291 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2jk8B1 PRO 292 HA 0.19 0.02 0.39 -0.51 4.44 4.53 2jk8B1 PRO 292 HB2 0.04 0.00 0.13 -0.04 2.28 2.41 2jk8B1 PRO 292 HB3 0.00 0.08 -0.03 -0.04 2.02 2.04 2jk8B1 PRO 292 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2jk8B1 PRO 292 HG3 0.03 0.02 0.01 -0.04 2.03 2.06 2jk8B1 PRO 292 HD2 0.07 0.08 0.18 -0.04 3.68 3.97 2jk8B1 PRO 292 HD3 0.11 0.16 0.23 -0.04 3.65 4.11 2jk8B1 GLY 293 H 0.17 0.17 0.35 -0.55 8.43 8.57 2jk8B1 GLY 293 HA2 0.07 -0.01 0.40 -0.51 4.01 3.96 2jk8B1 GLY 293 HA3 0.06 0.16 0.73 -0.51 4.01 4.44 2jk8B1 ASP 294 H 0.10 0.46 0.09 -0.55 8.40 8.50 2jk8B1 ASP 294 HA 0.03 0.00 0.28 -0.75 4.63 4.18 2jk8B1 ASP 294 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 2jk8B1 ASP 294 HB3 -0.04 0.05 -0.07 -0.04 2.70 2.60 2jk8B1 LYS 295 H 0.02 0.09 0.18 -0.55 8.42 8.15 2jk8B1 LYS 295 HA 0.04 0.27 0.72 -0.75 4.32 4.60 2jk8B1 LYS 295 HB2 0.02 -0.04 0.24 -0.04 1.87 2.05 2jk8B1 LYS 295 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2jk8B1 LYS 295 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 2jk8B1 LYS 295 HG3 0.02 -0.01 0.08 -0.04 1.46 1.52 2jk8B1 LYS 295 HD2 0.02 -0.02 0.05 -0.04 1.69 1.70 2jk8B1 LYS 295 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2jk8B1 LYS 295 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2jk8B1 LYS 295 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2jk8B1 ILE 296 H 0.06 0.51 0.32 -0.55 8.25 8.59 2jk8B1 ILE 296 HA 0.02 0.15 1.02 -0.75 4.18 4.61 2jk8B1 ILE 296 HB -0.02 0.06 -0.11 -0.04 1.89 1.78 2jk8B1 ILE 296 HG12 0.08 0.09 0.00 -0.04 1.49 1.62 2jk8B1 ILE 296 HG13 0.09 -0.05 -0.20 -0.04 1.21 1.00 2jk8B1 ILE 296 HG23 -0.12 0.01 -0.29 -0.04 0.93 0.48 2jk8B1 ILE 296 HD13 -0.11 -0.01 -0.16 -0.04 0.88 0.56 2jk8B1 THR 297 H 0.06 0.17 0.16 -0.55 8.28 8.12 2jk8B1 THR 297 HA 0.13 0.20 1.00 -0.75 4.39 4.97 2jk8B1 THR 297 HB 0.05 -0.03 0.11 -0.04 4.32 4.41 2jk8B1 THR 297 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 2jk8B1 PHE 298 H 0.26 0.71 0.28 -0.55 8.34 9.04 2jk8B1 PHE 298 HA 0.08 0.15 0.83 -0.75 4.62 4.93 2jk8B1 PHE 298 HB2 0.13 0.03 -0.29 -0.04 3.15 2.99 2jk8B1 PHE 298 HB3 0.22 -0.04 -0.09 -0.04 3.06 3.11 2jk8B1 PHE 298 HD2 0.19 -0.01 -0.15 -0.04 7.28 7.26 2jk8B1 PHE 298 HE2 0.20 0.10 -0.28 -0.04 7.38 7.36 2jk8B1 PHE 298 HZ 0.30 -0.08 -0.12 -0.04 7.32 7.38 2jk8B1 THR 299 H -0.45 0.27 0.10 -0.55 8.28 7.64 2jk8B1 THR 299 HA -0.28 0.25 1.00 -0.75 4.39 4.60 2jk8B1 THR 299 HB -0.17 -0.03 0.04 -0.04 4.32 4.12 2jk8B1 THR 299 HG23 -0.14 0.03 -0.22 -0.04 1.22 0.85 2jk8B1 ALA 300 H -0.26 0.46 0.12 -0.55 8.40 8.17 2jk8B1 ALA 300 HA -0.34 0.09 0.51 -0.75 4.34 3.85 2jk8B1 ALA 300 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 2jk8B1 PRO 301 HA -0.12 0.15 0.62 -0.51 4.44 4.57 2jk8B1 PRO 301 HB2 -0.12 -0.10 0.10 -0.04 2.28 2.12 2jk8B1 PRO 301 HB3 -0.11 0.10 0.11 -0.04 2.02 2.07 2jk8B1 PRO 301 HG2 -0.66 -0.02 -0.04 -0.04 2.03 1.27 2jk8B1 PRO 301 HG3 -0.32 0.10 0.07 -0.04 2.03 1.84 2jk8B1 PRO 301 HD2 -0.57 0.02 0.21 -0.04 3.68 3.29 2jk8B1 PRO 301 HD3 -0.25 0.31 0.28 -0.04 3.65 3.96 2jk8B1 LYS 302 H -0.07 0.13 0.04 -0.55 8.42 7.97 2jk8B1 LYS 302 HA -0.04 0.19 0.46 -0.75 4.32 4.18 2jk8B1 LYS 302 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 2jk8B1 LYS 302 HB3 -0.02 0.01 0.05 -0.04 1.79 1.78 2jk8B1 LYS 302 HG2 -0.04 0.04 0.01 -0.04 1.46 1.43 2jk8B1 LYS 302 HG3 -0.05 -0.02 -0.47 -0.04 1.46 0.87 2jk8B1 LYS 302 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.53 2jk8B1 LYS 302 HD3 -0.04 0.01 -0.20 -0.04 1.68 1.40 2jk8B1 LYS 302 HE2 -0.05 0.01 -0.33 -0.04 2.99 2.58 2jk8B1 LYS 302 HE3 -0.04 -0.03 -0.11 -0.04 2.99 2.77