============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 41 1.000 71.046 38.439 10.146 -99.200 -91.000 HIS 61 0.900 78.002 51.473 20.398 -99.200 -91.000 TYR 64 0.840 63.650 49.214 22.540 -99.200 -91.000 TYR 65 0.840 62.471 53.644 26.136 -99.200 -91.000 PHE 71 1.000 63.143 51.300 13.788 -99.200 -91.000 TYR 73 0.840 62.990 63.346 12.062 -99.200 -91.000 PHE 76 1.000 57.993 53.160 15.041 -99.200 -91.000 TYR 82 0.840 64.226 52.438 8.992 -99.200 -91.000 PHE 84 1.000 68.816 50.213 12.042 -99.200 -91.000 TYR 88 0.840 73.089 46.162 14.625 -99.200 -91.000 TYR 105 0.840 60.461 46.578 13.126 -99.200 -91.000 TYR 109 0.840 57.842 44.381 7.939 -99.200 -91.000 PHE 113 1.000 65.099 46.360 10.171 -99.200 -91.000 PHE 114 1.000 68.019 44.107 3.125 -99.200 -91.000 HIS 120 0.900 81.258 47.891 20.508 -99.200 -91.000 TYR 129 0.840 84.854 47.477 25.486 -99.200 -91.000 PHE 131 1.000 74.152 41.327 23.711 -99.200 -91.000 TYR 132 0.840 79.606 37.441 30.223 -99.200 -91.000 TYR 139 0.840 66.335 37.561 28.783 -99.200 -91.000 TRP 144 1.040 77.424 37.438 25.307 -99.200 -91.000 TRP6 144 1.020 79.491 36.287 25.330 -99.200 -91.000 PHE 147 1.000 70.937 38.003 21.805 -99.200 -91.000 PHE 151 1.000 75.111 39.872 18.016 -99.200 -91.000 PHE 165 1.000 82.256 48.871 0.385 -99.200 -91.000 HIS 168 0.900 80.650 49.286 12.854 -99.200 -91.000 TRP 201 1.040 88.002 45.956 14.990 -99.200 -91.000 TRP6 201 1.020 87.861 46.938 17.137 -99.200 -91.000 TRP 211 1.040 96.841 51.795 2.866 -99.200 -91.000 TRP6 211 1.020 94.633 51.214 3.490 -99.200 -91.000 PHE 220 1.000 96.714 48.077 8.653 -99.200 -91.000 PHE 222 1.000 89.429 54.431 5.354 -99.200 -91.000 PHE 230 1.000 86.118 50.807 -2.122 -99.200 -91.000 HIS 232 0.900 87.786 58.132 -9.087 -99.200 -91.000 HIS 234 0.900 86.299 48.240 -6.242 -99.200 -91.000 HIS 243 0.900 84.836 51.309 14.357 -99.200 -91.000 TYR 250 0.840 75.298 65.339 8.800 -99.200 -91.000 PHE 252 1.000 79.078 64.523 3.845 -99.200 -91.000 PHE 253 1.000 85.396 61.828 9.313 -99.200 -91.000 PHE 262 1.000 78.099 57.034 17.872 -99.200 -91.000 TYR 267 0.840 79.586 55.650 22.635 -99.200 -91.000 PHE 271 1.000 82.012 61.293 23.611 -99.200 -91.000 PHE 288 1.000 73.819 63.432 5.783 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jk7A1 LYS 6 HA -0.03 -0.03 0.18 -0.75 4.32 3.68 1jk7A1 LYS 6 HB2 -0.03 0.02 0.04 -0.04 1.87 1.85 1jk7A1 LYS 6 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 1jk7A1 LYS 6 HG2 -0.04 -0.04 -0.40 -0.04 1.46 0.94 1jk7A1 LYS 6 HG3 -0.03 -0.01 -0.06 -0.04 1.46 1.31 1jk7A1 LYS 6 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.58 1jk7A1 LYS 6 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 1jk7A1 LYS 6 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 1jk7A1 LYS 6 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1jk7A1 LEU 7 H -0.05 0.19 0.08 -0.55 8.37 8.03 1jk7A1 LEU 7 HA -0.05 0.02 0.58 -0.75 4.35 4.14 1jk7A1 LEU 7 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 1jk7A1 LEU 7 HB3 -0.07 0.05 0.08 -0.04 1.64 1.66 1jk7A1 LEU 7 HG -0.08 -0.06 -0.30 -0.04 1.64 1.16 1jk7A1 LEU 7 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.81 1jk7A1 LEU 7 HD23 -0.09 0.01 -0.19 -0.04 0.89 0.57 1jk7A1 ASN 8 H -0.05 0.14 0.11 -0.55 8.53 8.18 1jk7A1 ASN 8 HA -0.05 0.21 0.70 -0.75 4.76 4.87 1jk7A1 ASN 8 HB2 -0.04 0.14 0.09 -0.04 2.88 3.04 1jk7A1 ASN 8 HB3 -0.04 -0.06 0.23 -0.04 2.79 2.88 1jk7A1 ASN 8 HD21 -0.03 0.04 -0.00 -0.04 7.03 6.99 1jk7A1 ASN 8 HD22 -0.03 0.07 0.01 -0.04 7.74 7.76 1jk7A1 ILE 9 H -0.08 0.45 0.02 -0.55 8.25 8.09 1jk7A1 ILE 9 HA -0.10 0.03 0.35 -0.75 4.18 3.70 1jk7A1 ILE 9 HB -0.12 0.04 0.08 -0.04 1.89 1.85 1jk7A1 ILE 9 HG12 -0.10 0.09 -0.02 -0.04 1.49 1.43 1jk7A1 ILE 9 HG13 -0.12 0.14 -0.04 -0.04 1.21 1.14 1jk7A1 ILE 9 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 1jk7A1 ILE 9 HD13 -0.11 -0.02 -0.09 -0.04 0.88 0.63 1jk7A1 ASP 10 H -0.08 0.16 -0.09 -0.55 8.40 7.84 1jk7A1 ASP 10 HA -0.08 0.14 0.40 -0.75 4.63 4.34 1jk7A1 ASP 10 HB2 -0.05 -0.03 0.03 -0.04 2.71 2.62 1jk7A1 ASP 10 HB3 -0.04 0.06 0.01 -0.04 2.70 2.69 1jk7A1 SER 11 H -0.05 0.12 -0.35 -0.55 8.46 7.63 1jk7A1 SER 11 HA -0.04 0.12 0.47 -0.75 4.49 4.29 1jk7A1 SER 11 HB2 -0.03 0.01 0.06 -0.04 3.95 3.94 1jk7A1 SER 11 HB3 -0.04 0.09 0.10 -0.04 3.93 4.04 1jk7A1 ILE 12 H -0.07 0.41 -0.12 -0.55 8.25 7.92 1jk7A1 ILE 12 HA -0.05 -0.01 0.39 -0.75 4.18 3.76 1jk7A1 ILE 12 HB -0.10 0.15 0.16 -0.04 1.89 2.06 1jk7A1 ILE 12 HG12 -0.05 -0.11 0.00 -0.04 1.49 1.29 1jk7A1 ILE 12 HG13 -0.06 0.20 0.07 -0.04 1.21 1.39 1jk7A1 ILE 12 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.62 1jk7A1 ILE 12 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 1jk7A1 ILE 13 H -0.11 0.63 -0.08 -0.55 8.25 8.13 1jk7A1 ILE 13 HA -0.17 0.00 0.35 -0.75 4.18 3.60 1jk7A1 ILE 13 HB -0.12 0.07 0.10 -0.04 1.89 1.90 1jk7A1 ILE 13 HG12 -0.44 -0.04 -0.03 -0.04 1.49 0.93 1jk7A1 ILE 13 HG13 -0.22 0.07 0.05 -0.04 1.21 1.07 1jk7A1 ILE 13 HG23 -0.14 0.01 -0.15 -0.04 0.93 0.61 1jk7A1 ILE 13 HD13 -0.20 0.02 -0.15 -0.04 0.88 0.50 1jk7A1 GLN 14 H -0.06 0.43 -0.33 -0.55 8.47 7.97 1jk7A1 GLN 14 HA -0.04 0.03 0.34 -0.75 4.36 3.93 1jk7A1 GLN 14 HB2 -0.04 0.22 0.19 -0.04 2.15 2.48 1jk7A1 GLN 14 HB3 -0.03 0.05 0.15 -0.04 2.02 2.14 1jk7A1 GLN 14 HG2 -0.03 -0.00 0.03 -0.04 2.40 2.36 1jk7A1 GLN 14 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 1jk7A1 GLN 14 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1jk7A1 GLN 14 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1jk7A1 ARG 15 H -0.03 0.57 -0.17 -0.55 8.46 8.27 1jk7A1 ARG 15 HA -0.00 0.05 0.45 -0.75 4.34 4.09 1jk7A1 ARG 15 HB2 -0.02 0.11 0.16 -0.04 1.90 2.10 1jk7A1 ARG 15 HB3 -0.00 -0.08 -0.08 -0.04 1.80 1.60 1jk7A1 ARG 15 HG2 0.00 -0.01 0.02 -0.04 1.67 1.64 1jk7A1 ARG 15 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1jk7A1 ARG 15 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.08 1jk7A1 ARG 15 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1jk7A1 LEU 16 H -0.03 0.56 -0.16 -0.55 8.37 8.19 1jk7A1 LEU 16 HA 0.03 -0.03 0.43 -0.75 4.35 4.03 1jk7A1 LEU 16 HB2 -0.04 0.12 0.15 -0.04 1.64 1.82 1jk7A1 LEU 16 HB3 0.09 -0.05 -0.02 -0.04 1.64 1.62 1jk7A1 LEU 16 HG -0.05 0.06 -0.03 -0.04 1.64 1.59 1jk7A1 LEU 16 HD13 -0.10 -0.04 -0.24 -0.04 0.93 0.52 1jk7A1 LEU 16 HD23 -0.11 -0.02 -0.00 -0.04 0.89 0.72 1jk7A1 LEU 17 H -0.01 0.72 -0.08 -0.55 8.37 8.46 1jk7A1 LEU 17 HA 0.05 0.03 0.52 -0.75 4.35 4.19 1jk7A1 LEU 17 HB2 -0.05 0.10 0.04 -0.04 1.64 1.69 1jk7A1 LEU 17 HB3 -0.09 -0.05 0.06 -0.04 1.64 1.52 1jk7A1 LEU 17 HG -0.03 0.08 0.02 -0.04 1.64 1.67 1jk7A1 LEU 17 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.78 1jk7A1 LEU 17 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 1jk7A1 GLU 18 H 0.01 0.30 -0.45 -0.55 8.60 7.92 1jk7A1 GLU 18 HA 0.00 0.01 0.36 -0.75 4.29 3.92 1jk7A1 GLU 18 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 1jk7A1 GLU 18 HB3 0.03 0.19 0.11 -0.04 1.99 2.28 1jk7A1 GLU 18 HG2 0.03 -0.01 -0.16 -0.04 2.34 2.16 1jk7A1 GLU 18 HG3 0.02 -0.02 0.08 -0.04 2.34 2.37 1jk7A1 VAL 19 H 0.07 0.23 -0.65 -0.55 8.24 7.34 1jk7A1 VAL 19 HA 0.10 0.13 0.56 -0.75 4.13 4.16 1jk7A1 VAL 19 HB 0.25 -0.09 0.04 -0.04 2.12 2.28 1jk7A1 VAL 19 HG13 0.13 0.01 -0.16 -0.04 0.97 0.91 1jk7A1 VAL 19 HG23 0.13 0.05 -0.09 -0.04 0.95 0.99 1jk7A1 ARG 20 H 0.03 0.62 -0.32 -0.55 8.46 8.23 1jk7A1 ARG 20 HA 0.05 -0.05 0.46 -0.75 4.34 4.05 1jk7A1 ARG 20 HB2 -0.00 0.05 0.11 -0.04 1.90 2.01 1jk7A1 ARG 20 HB3 0.04 -0.04 0.00 -0.04 1.80 1.76 1jk7A1 ARG 20 HG2 0.04 -0.10 0.05 -0.04 1.67 1.62 1jk7A1 ARG 20 HG3 -0.03 0.33 0.18 -0.04 1.67 2.10 1jk7A1 ARG 20 HD2 -0.12 -0.00 -0.00 -0.04 3.22 3.06 1jk7A1 ARG 20 HD3 0.13 -0.03 -0.01 -0.04 3.22 3.27 1jk7A1 GLY 21 H 0.14 0.11 0.16 -0.55 8.43 8.30 1jk7A1 GLY 21 HA2 0.08 -0.05 0.36 -0.51 4.01 3.89 1jk7A1 GLY 21 HA3 0.07 0.15 0.67 -0.51 4.01 4.39 1jk7A1 SER 22 H 0.15 0.37 -0.61 -0.55 8.46 7.82 1jk7A1 SER 22 HA 0.07 0.02 0.41 -0.75 4.49 4.24 1jk7A1 SER 22 HB2 0.22 0.11 0.01 -0.04 3.95 4.26 1jk7A1 SER 22 HB3 0.11 -0.09 0.07 -0.04 3.93 3.98 1jk7A1 LYS 23 H 0.03 0.06 0.13 -0.55 8.42 8.08 1jk7A1 LYS 23 HA -0.03 0.13 0.47 -0.75 4.32 4.14 1jk7A1 LYS 23 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.95 1jk7A1 LYS 23 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 1jk7A1 LYS 23 HG2 -0.07 0.16 -0.13 -0.04 1.46 1.37 1jk7A1 LYS 23 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 1jk7A1 LYS 23 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1jk7A1 LYS 23 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1jk7A1 LYS 23 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.92 1jk7A1 LYS 23 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1jk7A1 PRO 24 HA -1.93 -0.04 0.40 -0.51 4.44 2.36 1jk7A1 PRO 24 HB2 -0.21 0.03 0.07 -0.04 2.28 2.13 1jk7A1 PRO 24 HB3 -0.36 -0.08 0.08 -0.04 2.02 1.63 1jk7A1 PRO 24 HG2 -0.07 0.03 0.09 -0.04 2.03 2.04 1jk7A1 PRO 24 HG3 -0.10 0.05 0.11 -0.04 2.03 2.05 1jk7A1 PRO 24 HD2 -0.09 0.06 0.21 -0.04 3.68 3.82 1jk7A1 PRO 24 HD3 -0.05 0.29 0.27 -0.04 3.65 4.12 1jk7A1 GLY 25 H -1.19 0.07 0.14 -0.55 8.43 6.90 1jk7A1 GLY 25 HA2 0.03 -0.10 0.31 -0.51 4.01 3.74 1jk7A1 GLY 25 HA3 -0.08 0.20 0.71 -0.51 4.01 4.34 1jk7A1 LYS 26 H -0.06 0.36 -0.17 -0.55 8.42 8.00 1jk7A1 LYS 26 HA 0.07 -0.00 0.44 -0.75 4.32 4.08 1jk7A1 LYS 26 HB2 0.08 0.11 0.08 -0.04 1.87 2.09 1jk7A1 LYS 26 HB3 0.25 -0.03 0.03 -0.04 1.79 2.00 1jk7A1 LYS 26 HG2 0.12 0.16 -0.16 -0.04 1.46 1.53 1jk7A1 LYS 26 HG3 0.07 -0.06 0.06 -0.04 1.46 1.49 1jk7A1 LYS 26 HD2 0.07 -0.05 0.03 -0.04 1.69 1.69 1jk7A1 LYS 26 HD3 0.11 0.01 -0.02 -0.04 1.68 1.73 1jk7A1 LYS 26 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1jk7A1 LYS 26 HE3 0.05 -0.03 0.01 -0.04 2.99 2.97 1jk7A1 ASN 27 H 0.08 0.09 0.19 -0.55 8.53 8.35 1jk7A1 ASN 27 HA 0.11 0.08 0.57 -0.75 4.76 4.77 1jk7A1 ASN 27 HB2 0.04 0.00 0.06 -0.04 2.88 2.95 1jk7A1 ASN 27 HB3 0.05 -0.05 -0.06 -0.04 2.79 2.69 1jk7A1 ASN 27 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1jk7A1 ASN 27 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1jk7A1 VAL 28 H 0.03 0.17 0.10 -0.55 8.24 7.98 1jk7A1 VAL 28 HA 0.04 0.21 0.73 -0.75 4.13 4.35 1jk7A1 VAL 28 HB -0.05 -0.12 0.13 -0.04 2.12 2.04 1jk7A1 VAL 28 HG13 0.01 -0.02 -0.29 -0.04 0.97 0.63 1jk7A1 VAL 28 HG23 0.07 0.06 -0.09 -0.04 0.95 0.95 1jk7A1 GLN 29 H 0.03 0.25 -0.04 -0.55 8.47 8.16 1jk7A1 GLN 29 HA 0.12 0.11 0.87 -0.75 4.36 4.70 1jk7A1 GLN 29 HB2 -0.00 -0.02 -0.02 -0.04 2.15 2.07 1jk7A1 GLN 29 HB3 0.01 0.00 0.17 -0.04 2.02 2.16 1jk7A1 GLN 29 HG2 -0.08 -0.01 0.02 -0.04 2.40 2.30 1jk7A1 GLN 29 HG3 -0.00 0.10 -0.11 -0.04 2.39 2.34 1jk7A1 GLN 29 HE21 -1.09 0.13 0.06 -0.04 6.97 6.02 1jk7A1 GLN 29 HE22 -0.60 -0.05 0.05 -0.04 7.69 7.05 1jk7A1 LEU 30 H 0.14 0.16 0.00 -0.55 8.37 8.12 1jk7A1 LEU 30 HA 0.04 0.09 0.42 -0.75 4.35 4.16 1jk7A1 LEU 30 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1jk7A1 LEU 30 HB3 0.00 -0.07 0.06 -0.04 1.64 1.59 1jk7A1 LEU 30 HG 0.02 0.04 -0.10 -0.04 1.64 1.55 1jk7A1 LEU 30 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1jk7A1 LEU 30 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 1jk7A1 GLN 31 H 0.03 0.08 0.15 -0.55 8.47 8.19 1jk7A1 GLN 31 HA 0.10 0.22 0.58 -0.75 4.36 4.50 1jk7A1 GLN 31 HB2 0.00 -0.10 0.13 -0.04 2.15 2.14 1jk7A1 GLN 31 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1jk7A1 GLN 31 HG2 0.02 0.09 0.04 -0.04 2.40 2.52 1jk7A1 GLN 31 HG3 0.02 0.03 0.06 -0.04 2.39 2.46 1jk7A1 GLN 31 HE21 -0.01 0.08 0.01 -0.04 6.97 7.01 1jk7A1 GLN 31 HE22 -0.01 -0.17 0.03 -0.04 7.69 7.50 1jk7A1 GLU 32 H 0.12 0.25 0.17 -0.55 8.60 8.59 1jk7A1 GLU 32 HA -0.07 0.09 0.37 -0.75 4.29 3.92 1jk7A1 GLU 32 HB2 0.15 0.11 0.15 -0.04 2.09 2.46 1jk7A1 GLU 32 HB3 0.04 -0.00 0.13 -0.04 1.99 2.11 1jk7A1 GLU 32 HG2 -0.04 0.00 -0.22 -0.04 2.34 2.05 1jk7A1 GLU 32 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 1jk7A1 ASN 33 H -0.01 0.12 -0.17 -0.55 8.53 7.93 1jk7A1 ASN 33 HA -0.06 0.09 0.33 -0.75 4.76 4.37 1jk7A1 ASN 33 HB2 -0.04 0.09 0.02 -0.04 2.88 2.90 1jk7A1 ASN 33 HB3 -0.02 0.03 0.07 -0.04 2.79 2.82 1jk7A1 ASN 33 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 1jk7A1 ASN 33 HD22 -0.03 0.06 -0.09 -0.04 7.74 7.65 1jk7A1 GLU 34 H -0.04 0.13 -0.36 -0.55 8.60 7.78 1jk7A1 GLU 34 HA -0.07 0.09 0.40 -0.75 4.29 3.96 1jk7A1 GLU 34 HB2 -0.04 0.08 0.10 -0.04 2.09 2.20 1jk7A1 GLU 34 HB3 -0.05 0.03 0.01 -0.04 1.99 1.93 1jk7A1 GLU 34 HG2 -0.04 0.04 0.01 -0.04 2.34 2.32 1jk7A1 GLU 34 HG3 -0.03 -0.10 0.04 -0.04 2.34 2.22 1jk7A1 ILE 35 H -0.11 0.44 -0.12 -0.55 8.25 7.90 1jk7A1 ILE 35 HA -0.12 0.05 0.39 -0.75 4.18 3.75 1jk7A1 ILE 35 HB -0.28 0.07 0.09 -0.04 1.89 1.73 1jk7A1 ILE 35 HG12 -0.08 -0.01 -0.05 -0.04 1.49 1.31 1jk7A1 ILE 35 HG13 -0.14 0.10 -0.09 -0.04 1.21 1.03 1jk7A1 ILE 35 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.49 1jk7A1 ILE 35 HD13 -0.54 -0.01 -0.11 -0.04 0.88 0.19 1jk7A1 ARG 36 H -0.18 0.60 -0.10 -0.55 8.46 8.24 1jk7A1 ARG 36 HA -0.28 0.00 0.36 -0.75 4.34 3.66 1jk7A1 ARG 36 HB2 -0.15 -0.02 0.07 -0.04 1.90 1.76 1jk7A1 ARG 36 HB3 -0.12 0.11 0.09 -0.04 1.80 1.84 1jk7A1 ARG 36 HG2 -0.11 0.03 -0.17 -0.04 1.67 1.38 1jk7A1 ARG 36 HG3 -0.15 -0.03 0.03 -0.04 1.67 1.48 1jk7A1 ARG 36 HD2 -0.09 -0.05 -0.05 -0.04 3.22 2.99 1jk7A1 ARG 36 HD3 -0.07 0.00 -0.05 -0.04 3.22 3.06 1jk7A1 GLY 37 H -0.12 0.42 -0.39 -0.55 8.43 7.80 1jk7A1 GLY 37 HA2 -0.10 0.01 0.40 -0.51 4.01 3.82 1jk7A1 GLY 37 HA3 -0.09 0.06 0.28 -0.51 4.01 3.75 1jk7A1 LEU 38 H -0.12 0.46 -0.16 -0.55 8.37 8.00 1jk7A1 LEU 38 HA -0.10 0.04 0.40 -0.75 4.35 3.93 1jk7A1 LEU 38 HB2 -0.10 0.10 0.16 -0.04 1.64 1.77 1jk7A1 LEU 38 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 1jk7A1 LEU 38 HG -0.09 0.17 0.02 -0.04 1.64 1.70 1jk7A1 LEU 38 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.78 1jk7A1 LEU 38 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.66 1jk7A1 CYS 39 H -0.20 0.45 -0.22 -0.55 8.50 7.99 1jk7A1 CYS 39 HA -0.07 0.02 0.39 -0.75 4.58 4.17 1jk7A1 CYS 39 HB2 -0.27 0.12 0.13 -0.04 2.97 2.91 1jk7A1 CYS 39 HB3 -0.22 0.05 -0.07 -0.04 2.97 2.69 1jk7A1 LEU 40 H -0.13 0.57 0.01 -0.55 8.37 8.27 1jk7A1 LEU 40 HA -0.07 0.05 0.40 -0.75 4.35 3.98 1jk7A1 LEU 40 HB2 -0.09 0.02 0.12 -0.04 1.64 1.66 1jk7A1 LEU 40 HB3 -0.07 -0.01 0.01 -0.04 1.64 1.54 1jk7A1 LEU 40 HG -0.11 0.18 0.08 -0.04 1.64 1.75 1jk7A1 LEU 40 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 1jk7A1 LEU 40 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1jk7A1 LYS 41 H -0.10 0.59 -0.14 -0.55 8.42 8.22 1jk7A1 LYS 41 HA -0.09 0.04 0.49 -0.75 4.32 4.01 1jk7A1 LYS 41 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.85 1jk7A1 LYS 41 HB3 -0.12 0.03 0.12 -0.04 1.79 1.79 1jk7A1 LYS 41 HG2 -0.10 -0.04 -0.00 -0.04 1.46 1.28 1jk7A1 LYS 41 HG3 -0.12 0.04 -0.11 -0.04 1.46 1.23 1jk7A1 LYS 41 HD2 -0.08 -0.01 0.11 -0.04 1.69 1.67 1jk7A1 LYS 41 HD3 -0.07 -0.05 0.04 -0.04 1.68 1.56 1jk7A1 LYS 41 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1jk7A1 LYS 41 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.88 1jk7A1 SER 42 H -0.15 0.55 -0.07 -0.55 8.46 8.24 1jk7A1 SER 42 HA -0.41 0.05 0.42 -0.75 4.49 3.80 1jk7A1 SER 42 HB2 -0.63 -0.03 0.04 -0.04 3.95 3.28 1jk7A1 SER 42 HB3 -0.19 0.01 0.14 -0.04 3.93 3.85 1jk7A1 ARG 43 H -0.09 0.53 -0.22 -0.55 8.46 8.12 1jk7A1 ARG 43 HA 0.25 0.04 0.37 -0.75 4.34 4.25 1jk7A1 ARG 43 HB2 0.04 0.03 0.13 -0.04 1.90 2.06 1jk7A1 ARG 43 HB3 -0.02 0.12 0.15 -0.04 1.80 2.01 1jk7A1 ARG 43 HG2 0.04 0.00 -0.20 -0.04 1.67 1.47 1jk7A1 ARG 43 HG3 0.10 0.04 0.05 -0.04 1.67 1.83 1jk7A1 ARG 43 HD2 -0.00 -0.07 -0.18 -0.04 3.22 2.92 1jk7A1 ARG 43 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1jk7A1 GLU 44 H -0.08 0.38 -0.26 -0.55 8.60 8.10 1jk7A1 GLU 44 HA -0.01 -0.01 0.39 -0.75 4.29 3.91 1jk7A1 GLU 44 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.15 1jk7A1 GLU 44 HB3 -0.08 0.23 0.21 -0.04 1.99 2.30 1jk7A1 GLU 44 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.11 1jk7A1 GLU 44 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.26 1jk7A1 ILE 45 H -0.18 0.37 -0.17 -0.55 8.25 7.72 1jk7A1 ILE 45 HA -0.05 -0.01 0.45 -0.75 4.18 3.81 1jk7A1 ILE 45 HB -0.40 0.08 0.19 -0.04 1.89 1.73 1jk7A1 ILE 45 HG12 -0.09 -0.05 0.05 -0.04 1.49 1.35 1jk7A1 ILE 45 HG13 -0.15 0.13 0.11 -0.04 1.21 1.26 1jk7A1 ILE 45 HG23 -0.09 0.01 -0.07 -0.04 0.93 0.74 1jk7A1 ILE 45 HD13 -0.15 -0.01 -0.01 -0.04 0.88 0.66 1jk7A1 PHE 46 H -0.29 0.65 0.00 -0.55 8.34 8.15 1jk7A1 PHE 46 HA 0.07 -0.01 0.41 -0.75 4.62 4.34 1jk7A1 PHE 46 HB2 0.05 0.03 0.10 -0.04 3.15 3.28 1jk7A1 PHE 46 HB3 0.06 0.22 -0.01 -0.04 3.06 3.30 1jk7A1 PHE 46 HD2 0.07 0.02 -0.07 -0.04 7.28 7.26 1jk7A1 PHE 46 HE2 0.09 -0.10 -0.08 -0.04 7.38 7.26 1jk7A1 PHE 46 HZ 0.07 -0.13 -0.08 -0.04 7.32 7.14 1jk7A1 LEU 47 H 0.14 0.50 -0.11 -0.55 8.37 8.35 1jk7A1 LEU 47 HA 0.11 0.08 0.43 -0.75 4.35 4.21 1jk7A1 LEU 47 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 1jk7A1 LEU 47 HB3 0.05 -0.09 0.04 -0.04 1.64 1.59 1jk7A1 LEU 47 HG 0.11 0.08 0.07 -0.04 1.64 1.86 1jk7A1 LEU 47 HD13 0.04 -0.05 -0.04 -0.04 0.93 0.84 1jk7A1 LEU 47 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.88 1jk7A1 SER 48 H 0.06 0.31 -0.36 -0.55 8.46 7.92 1jk7A1 SER 48 HA 0.04 -0.04 0.54 -0.75 4.49 4.28 1jk7A1 SER 48 HB2 0.03 -0.15 0.11 -0.04 3.95 3.90 1jk7A1 SER 48 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1jk7A1 GLN 49 H 0.12 0.41 -0.18 -0.55 8.47 8.27 1jk7A1 GLN 49 HA 0.09 0.05 0.85 -0.75 4.36 4.59 1jk7A1 GLN 49 HB2 0.20 0.09 0.12 -0.04 2.15 2.52 1jk7A1 GLN 49 HB3 0.18 -0.09 0.14 -0.04 2.02 2.22 1jk7A1 GLN 49 HG2 0.13 -0.08 -0.02 -0.04 2.40 2.39 1jk7A1 GLN 49 HG3 0.11 0.13 0.01 -0.04 2.39 2.60 1jk7A1 GLN 49 HE21 0.12 0.45 0.10 -0.04 6.97 7.60 1jk7A1 GLN 49 HE22 0.15 -0.13 -0.02 -0.04 7.69 7.65 1jk7A1 PRO 50 HA 0.06 0.08 0.45 -0.51 4.44 4.51 1jk7A1 PRO 50 HB2 0.04 0.04 -0.18 -0.04 2.28 2.14 1jk7A1 PRO 50 HB3 0.04 -0.04 0.13 -0.04 2.02 2.11 1jk7A1 PRO 50 HG2 0.04 -0.01 0.12 -0.04 2.03 2.13 1jk7A1 PRO 50 HG3 0.05 0.04 0.11 -0.04 2.03 2.18 1jk7A1 PRO 50 HD2 0.09 0.05 0.19 -0.04 3.68 3.96 1jk7A1 PRO 50 HD3 0.08 0.15 0.28 -0.04 3.65 4.11 1jk7A1 ILE 51 H 0.04 0.15 0.21 -0.55 8.25 8.10 1jk7A1 ILE 51 HA 0.04 0.19 0.63 -0.75 4.18 4.29 1jk7A1 ILE 51 HB 0.04 0.15 0.14 -0.04 1.89 2.18 1jk7A1 ILE 51 HG12 0.02 -0.29 0.15 -0.04 1.49 1.33 1jk7A1 ILE 51 HG13 0.02 0.10 0.16 -0.04 1.21 1.45 1jk7A1 ILE 51 HG23 0.04 0.00 -0.02 -0.04 0.93 0.91 1jk7A1 ILE 51 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 1jk7A1 LEU 52 H 0.03 0.08 -0.18 -0.55 8.37 7.76 1jk7A1 LEU 52 HA -0.00 0.22 0.81 -0.75 4.35 4.62 1jk7A1 LEU 52 HB2 0.05 -0.05 -0.12 -0.04 1.64 1.48 1jk7A1 LEU 52 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1jk7A1 LEU 52 HG 0.03 0.09 -0.29 -0.04 1.64 1.42 1jk7A1 LEU 52 HD13 0.09 -0.00 -0.21 -0.04 0.93 0.76 1jk7A1 LEU 52 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 1jk7A1 LEU 53 H -0.04 0.63 0.20 -0.55 8.37 8.62 1jk7A1 LEU 53 HA -0.03 0.10 0.50 -0.75 4.35 4.16 1jk7A1 LEU 53 HB2 -0.12 -0.08 0.08 -0.04 1.64 1.47 1jk7A1 LEU 53 HB3 -0.25 -0.01 -0.08 -0.04 1.64 1.26 1jk7A1 LEU 53 HG 0.03 0.09 -0.07 -0.04 1.64 1.65 1jk7A1 LEU 53 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 1jk7A1 LEU 53 HD23 0.10 0.02 -0.01 -0.04 0.89 0.95 1jk7A1 GLU 54 H -0.08 0.26 0.15 -0.55 8.60 8.39 1jk7A1 GLU 54 HA -0.06 0.17 1.00 -0.75 4.29 4.65 1jk7A1 GLU 54 HB2 -0.03 0.00 0.23 -0.04 2.09 2.26 1jk7A1 GLU 54 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 1jk7A1 GLU 54 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1jk7A1 GLU 54 HG3 -0.01 0.09 -0.22 -0.04 2.34 2.16 1jk7A1 LEU 55 H -0.12 0.43 0.16 -0.55 8.37 8.29 1jk7A1 LEU 55 HA -0.16 0.25 0.92 -0.75 4.35 4.60 1jk7A1 LEU 55 HB2 -0.16 -0.08 -0.17 -0.04 1.64 1.19 1jk7A1 LEU 55 HB3 -0.21 0.09 -0.01 -0.04 1.64 1.46 1jk7A1 LEU 55 HG -0.31 -0.10 -0.32 -0.04 1.64 0.87 1jk7A1 LEU 55 HD13 -0.31 0.01 -0.21 -0.04 0.93 0.38 1jk7A1 LEU 55 HD23 -0.97 0.06 -0.24 -0.04 0.89 -0.31 1jk7A1 GLU 56 H -0.07 0.33 0.17 -0.55 8.60 8.48 1jk7A1 GLU 56 HA -0.05 -0.03 0.98 -0.75 4.29 4.44 1jk7A1 GLU 56 HB2 -0.02 0.10 0.04 -0.04 2.09 2.17 1jk7A1 GLU 56 HB3 -0.03 0.03 0.11 -0.04 1.99 2.06 1jk7A1 GLU 56 HG2 -0.03 -0.00 -0.22 -0.04 2.34 2.05 1jk7A1 GLU 56 HG3 -0.03 -0.01 -0.16 -0.04 2.34 2.10 1jk7A1 ALA 57 H -0.04 0.04 0.07 -0.55 8.40 7.92 1jk7A1 ALA 57 HA -0.07 0.08 0.13 -0.75 4.34 3.73 1jk7A1 ALA 57 HB3 -0.06 0.01 -0.09 -0.04 1.41 1.23 1jk7A1 PRO 58 HA -0.08 0.30 0.47 -0.51 4.44 4.63 1jk7A1 PRO 58 HB2 -0.07 0.06 0.06 -0.04 2.28 2.28 1jk7A1 PRO 58 HB3 -0.08 -0.03 0.11 -0.04 2.02 1.97 1jk7A1 PRO 58 HG2 -0.05 0.06 0.13 -0.04 2.03 2.12 1jk7A1 PRO 58 HG3 -0.05 -0.17 0.11 -0.04 2.03 1.88 1jk7A1 PRO 58 HD2 -0.04 0.11 0.26 -0.04 3.68 3.98 1jk7A1 PRO 58 HD3 -0.03 0.13 0.44 -0.04 3.65 4.15 1jk7A1 LEU 59 H -0.12 0.43 0.30 -0.55 8.37 8.43 1jk7A1 LEU 59 HA -0.15 0.20 0.65 -0.75 4.35 4.29 1jk7A1 LEU 59 HB2 -0.08 0.20 -0.37 -0.04 1.64 1.34 1jk7A1 LEU 59 HB3 -0.11 -0.11 -0.15 -0.04 1.64 1.23 1jk7A1 LEU 59 HG -0.13 0.04 -0.43 -0.04 1.64 1.08 1jk7A1 LEU 59 HD13 -0.03 0.03 -0.45 -0.04 0.93 0.44 1jk7A1 LEU 59 HD23 -0.09 -0.03 -0.30 -0.04 0.89 0.43 1jk7A1 LYS 60 H -0.33 0.66 0.26 -0.55 8.42 8.46 1jk7A1 LYS 60 HA -0.26 0.13 0.91 -0.75 4.32 4.34 1jk7A1 LYS 60 HB2 -1.07 0.03 0.12 -0.04 1.87 0.92 1jk7A1 LYS 60 HB3 -0.37 -0.05 -0.06 -0.04 1.79 1.27 1jk7A1 LYS 60 HG2 -0.46 -0.05 -0.14 -0.04 1.46 0.77 1jk7A1 LYS 60 HG3 -0.71 0.09 -0.10 -0.04 1.46 0.70 1jk7A1 LYS 60 HD2 -0.23 -0.03 -0.08 -0.04 1.69 1.31 1jk7A1 LYS 60 HD3 -0.24 -0.06 -0.06 -0.04 1.68 1.28 1jk7A1 LYS 60 HE2 -0.20 -0.06 -0.07 -0.04 2.99 2.62 1jk7A1 LYS 60 HE3 -0.20 0.29 0.03 -0.04 2.99 3.07 1jk7A1 ILE 61 H -0.18 0.71 0.29 -0.55 8.25 8.52 1jk7A1 ILE 61 HA -0.20 0.37 1.11 -0.75 4.18 4.72 1jk7A1 ILE 61 HB -0.11 -0.07 0.08 -0.04 1.89 1.75 1jk7A1 ILE 61 HG12 -0.11 0.04 -0.25 -0.04 1.49 1.13 1jk7A1 ILE 61 HG13 -0.13 -0.01 -0.36 -0.04 1.21 0.66 1jk7A1 ILE 61 HG23 -0.08 0.01 -0.19 -0.04 0.93 0.63 1jk7A1 ILE 61 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.55 1jk7A1 CYS 62 H -0.34 0.57 0.37 -0.55 8.50 8.55 1jk7A1 CYS 62 HA -0.15 0.19 1.08 -0.75 4.58 4.95 1jk7A1 CYS 62 HB2 -0.92 -0.07 0.04 -0.04 2.97 1.97 1jk7A1 CYS 62 HB3 -0.19 0.04 0.04 -0.04 2.97 2.82 1jk7A1 GLY 63 H -0.07 0.20 0.03 -0.55 8.43 8.05 1jk7A1 GLY 63 HA2 -0.05 0.15 0.72 -0.51 4.01 4.31 1jk7A1 GLY 63 HA3 -0.06 0.17 0.10 -0.51 4.01 3.70 1jk7A1 ASP 64 H -0.20 0.16 0.22 -0.55 8.40 8.04 1jk7A1 ASP 64 HA -0.35 0.25 0.46 -0.75 4.63 4.24 1jk7A1 ASP 64 HB2 -1.28 -0.08 0.10 -0.04 2.71 1.41 1jk7A1 ASP 64 HB3 -0.60 0.03 0.05 -0.04 2.70 2.14 1jk7A1 ILE 65 H -0.35 0.42 0.32 -0.55 8.25 8.10 1jk7A1 ILE 65 HA -0.12 0.23 0.75 -0.75 4.18 4.29 1jk7A1 ILE 65 HB 0.00 -0.09 0.09 -0.04 1.89 1.85 1jk7A1 ILE 65 HG12 0.11 0.06 -0.12 -0.04 1.49 1.50 1jk7A1 ILE 65 HG13 0.14 -0.04 -0.09 -0.04 1.21 1.18 1jk7A1 ILE 65 HG23 0.03 -0.04 -0.13 -0.04 0.93 0.75 1jk7A1 ILE 65 HD13 0.12 0.03 -0.22 -0.04 0.88 0.77 1jk7A1 HIS 66 H -0.38 0.54 0.25 -0.55 8.41 8.28 1jk7A1 HIS 66 HA -0.08 0.05 -0.07 -0.75 4.63 3.78 1jk7A1 HIS 66 HB2 0.04 0.03 -0.30 -0.04 3.26 2.99 1jk7A1 HIS 66 HB3 0.08 0.04 0.20 -0.04 3.20 3.48 1jk7A1 HIS 66 HD2 -0.26 0.40 0.02 -0.04 6.97 7.08 1jk7A1 HIS 66 HE1 -0.18 0.03 0.01 -0.04 7.75 7.56 1jk7A1 GLY 67 H 0.03 0.52 -0.15 -0.55 8.43 8.29 1jk7A1 GLY 67 HA2 0.09 0.08 0.08 -0.51 4.01 3.75 1jk7A1 GLY 67 HA3 0.11 -0.10 0.06 -0.51 4.01 3.56 1jk7A1 GLN 68 H 0.10 0.57 -0.54 -0.55 8.47 8.05 1jk7A1 GLN 68 HA 0.16 0.02 0.67 -0.75 4.36 4.45 1jk7A1 GLN 68 HB2 0.08 0.13 0.20 -0.04 2.15 2.51 1jk7A1 GLN 68 HB3 0.11 -0.05 0.13 -0.04 2.02 2.17 1jk7A1 GLN 68 HG2 0.12 -0.12 -0.01 -0.04 2.40 2.34 1jk7A1 GLN 68 HG3 0.13 0.26 -0.00 -0.04 2.39 2.74 1jk7A1 GLN 68 HE21 0.12 0.53 -0.20 -0.04 6.97 7.38 1jk7A1 GLN 68 HE22 0.09 -0.16 0.02 -0.04 7.69 7.60 1jk7A1 TYR 69 H 0.28 0.41 -0.07 -0.55 8.29 8.37 1jk7A1 TYR 69 HA 0.03 0.06 0.25 -0.75 4.56 4.14 1jk7A1 TYR 69 HB2 0.07 0.08 0.10 -0.04 3.06 3.27 1jk7A1 TYR 69 HB3 0.12 0.01 0.08 -0.04 2.98 3.14 1jk7A1 TYR 69 HD2 -0.12 -0.01 -0.13 -0.04 7.15 6.85 1jk7A1 TYR 69 HE2 -0.07 0.11 -0.09 -0.04 6.85 6.76 1jk7A1 TYR 70 H 0.40 0.11 -0.10 -0.55 8.29 8.15 1jk7A1 TYR 70 HA -0.14 0.15 0.52 -0.75 4.56 4.34 1jk7A1 TYR 70 HB2 0.04 -0.02 0.08 -0.04 3.06 3.13 1jk7A1 TYR 70 HB3 0.02 0.10 0.06 -0.04 2.98 3.12 1jk7A1 TYR 70 HD2 0.10 -0.01 0.04 -0.04 7.15 7.24 1jk7A1 TYR 70 HE2 0.14 0.23 -0.09 -0.04 6.85 7.09 1jk7A1 ASP 71 H 0.10 0.19 -0.33 -0.55 8.40 7.81 1jk7A1 ASP 71 HA 0.04 0.09 0.55 -0.75 4.63 4.55 1jk7A1 ASP 71 HB2 0.05 0.15 0.17 -0.04 2.71 3.04 1jk7A1 ASP 71 HB3 0.03 0.12 0.11 -0.04 2.70 2.92 1jk7A1 LEU 72 H -0.04 0.28 -0.16 -0.55 8.37 7.91 1jk7A1 LEU 72 HA -0.14 0.08 0.40 -0.75 4.35 3.95 1jk7A1 LEU 72 HB2 -0.00 -0.06 0.01 -0.04 1.64 1.55 1jk7A1 LEU 72 HB3 -0.09 0.15 0.13 -0.04 1.64 1.79 1jk7A1 LEU 72 HG 0.00 0.03 -0.28 -0.04 1.64 1.35 1jk7A1 LEU 72 HD13 -0.27 -0.00 -0.03 -0.04 0.93 0.59 1jk7A1 LEU 72 HD23 0.17 -0.03 -0.05 -0.04 0.89 0.94 1jk7A1 LEU 73 H -0.23 0.41 -0.21 -0.55 8.37 7.79 1jk7A1 LEU 73 HA 0.11 0.04 0.37 -0.75 4.35 4.12 1jk7A1 LEU 73 HB2 -0.16 0.11 0.15 -0.04 1.64 1.69 1jk7A1 LEU 73 HB3 0.04 -0.01 0.00 -0.04 1.64 1.63 1jk7A1 LEU 73 HG -0.92 0.15 0.02 -0.04 1.64 0.84 1jk7A1 LEU 73 HD13 -0.59 -0.01 -0.10 -0.04 0.93 0.19 1jk7A1 LEU 73 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 1jk7A1 ARG 74 H -0.02 0.38 -0.28 -0.55 8.46 7.99 1jk7A1 ARG 74 HA 0.07 0.02 0.41 -0.75 4.34 4.08 1jk7A1 ARG 74 HB2 0.01 0.10 0.20 -0.04 1.90 2.16 1jk7A1 ARG 74 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 1jk7A1 ARG 74 HG2 0.06 -0.03 0.05 -0.04 1.67 1.71 1jk7A1 ARG 74 HG3 0.07 0.15 0.08 -0.04 1.67 1.93 1jk7A1 ARG 74 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1jk7A1 ARG 74 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 1jk7A1 LEU 75 H -0.10 0.50 -0.29 -0.55 8.37 7.93 1jk7A1 LEU 75 HA 0.01 0.02 0.33 -0.75 4.35 3.95 1jk7A1 LEU 75 HB2 -0.37 0.19 0.14 -0.04 1.64 1.56 1jk7A1 LEU 75 HB3 -0.20 -0.04 -0.09 -0.04 1.64 1.26 1jk7A1 LEU 75 HG -0.07 0.20 0.05 -0.04 1.64 1.79 1jk7A1 LEU 75 HD13 -0.07 -0.03 -0.04 -0.04 0.93 0.75 1jk7A1 LEU 75 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.72 1jk7A1 PHE 76 H -0.31 0.45 -0.23 -0.55 8.34 7.70 1jk7A1 PHE 76 HA -0.28 0.12 0.26 -0.75 4.62 3.97 1jk7A1 PHE 76 HB2 -0.97 0.10 0.07 -0.04 3.15 2.30 1jk7A1 PHE 76 HB3 -2.02 -0.06 -0.12 -0.04 3.06 0.82 1jk7A1 PHE 76 HD2 -0.33 0.04 -0.13 -0.04 7.28 6.82 1jk7A1 PHE 76 HE2 -0.43 -0.03 -0.13 -0.04 7.38 6.76 1jk7A1 PHE 76 HZ 0.23 -0.04 -0.11 -0.04 7.32 7.36 1jk7A1 GLU 77 H -0.06 0.49 -0.25 -0.55 8.60 8.23 1jk7A1 GLU 77 HA 0.38 -0.01 0.41 -0.75 4.29 4.30 1jk7A1 GLU 77 HB2 0.29 -0.02 0.08 -0.04 2.09 2.40 1jk7A1 GLU 77 HB3 0.14 0.12 0.21 -0.04 1.99 2.41 1jk7A1 GLU 77 HG2 0.18 0.03 -0.22 -0.04 2.34 2.29 1jk7A1 GLU 77 HG3 0.22 -0.04 0.02 -0.04 2.34 2.50 1jk7A1 TYR 78 H 0.16 0.50 -0.25 -0.55 8.29 8.15 1jk7A1 TYR 78 HA 0.04 0.08 0.56 -0.75 4.56 4.49 1jk7A1 TYR 78 HB2 0.02 -0.00 0.04 -0.04 3.06 3.07 1jk7A1 TYR 78 HB3 0.00 0.05 0.01 -0.04 2.98 3.00 1jk7A1 TYR 78 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 1jk7A1 TYR 78 HE2 0.02 -0.09 0.01 -0.04 6.85 6.75 1jk7A1 GLY 79 H 0.09 0.49 -0.12 -0.55 8.43 8.34 1jk7A1 GLY 79 HA2 -0.13 0.07 0.67 -0.51 4.01 4.11 1jk7A1 GLY 79 HA3 0.06 -0.02 0.22 -0.51 4.01 3.76 1jk7A1 GLY 80 H 0.07 0.44 -0.28 -0.55 8.43 8.12 1jk7A1 GLY 80 HA2 0.14 -0.06 0.30 -0.51 4.01 3.88 1jk7A1 GLY 80 HA3 0.08 0.13 0.68 -0.51 4.01 4.39 1jk7A1 PHE 81 H 0.39 0.07 0.08 -0.55 8.34 8.33 1jk7A1 PHE 81 HA -0.15 0.07 0.45 -0.75 4.62 4.24 1jk7A1 PHE 81 HB2 -0.02 -0.05 0.08 -0.04 3.15 3.12 1jk7A1 PHE 81 HB3 -0.12 0.10 -0.01 -0.04 3.06 2.99 1jk7A1 PHE 81 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.22 1jk7A1 PHE 81 HE2 0.11 -0.03 -0.07 -0.04 7.38 7.34 1jk7A1 PHE 81 HZ 0.10 -0.01 -0.03 -0.04 7.32 7.34 1jk7A1 PRO 82 HA -0.22 0.07 0.44 -0.51 4.44 4.23 1jk7A1 PRO 82 HB2 -1.02 -0.04 0.02 -0.04 2.28 1.19 1jk7A1 PRO 82 HB3 -0.49 0.10 0.07 -0.04 2.02 1.66 1jk7A1 PRO 82 HG2 -1.52 -0.04 0.04 -0.04 2.03 0.47 1jk7A1 PRO 82 HG3 -0.23 0.16 0.06 -0.04 2.03 1.98 1jk7A1 PRO 82 HD2 -1.15 0.02 0.16 -0.04 3.68 2.67 1jk7A1 PRO 82 HD3 -0.93 0.16 0.20 -0.04 3.65 3.04 1jk7A1 PRO 83 HA -0.41 0.14 0.29 -0.51 4.44 3.94 1jk7A1 PRO 83 HB2 -0.32 0.04 0.11 -0.04 2.28 2.06 1jk7A1 PRO 83 HB3 -1.38 0.01 0.04 -0.04 2.02 0.66 1jk7A1 PRO 83 HG2 -0.16 0.03 -0.09 -0.04 2.03 1.78 1jk7A1 PRO 83 HG3 -0.17 -0.00 0.02 -0.04 2.03 1.83 1jk7A1 PRO 83 HD2 -0.11 0.08 0.30 -0.04 3.68 3.91 1jk7A1 PRO 83 HD3 -0.28 0.06 0.01 -0.04 3.65 3.40 1jk7A1 GLU 84 H -0.08 0.58 0.07 -0.55 8.60 8.62 1jk7A1 GLU 84 HA -0.04 -0.03 0.35 -0.75 4.29 3.82 1jk7A1 GLU 84 HB2 0.02 -0.00 0.04 -0.04 2.09 2.12 1jk7A1 GLU 84 HB3 0.05 0.03 -0.20 -0.04 1.99 1.83 1jk7A1 GLU 84 HG2 0.00 0.04 -0.13 -0.04 2.34 2.21 1jk7A1 GLU 84 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 1jk7A1 SER 85 H 0.03 0.16 -0.38 -0.55 8.46 7.73 1jk7A1 SER 85 HA -0.08 0.11 0.72 -0.75 4.49 4.48 1jk7A1 SER 85 HB2 -0.14 0.05 -0.17 -0.04 3.95 3.65 1jk7A1 SER 85 HB3 -0.30 -0.07 -0.02 -0.04 3.93 3.50 1jk7A1 ASN 86 H -0.12 0.11 0.08 -0.55 8.53 8.05 1jk7A1 ASN 86 HA 0.10 0.31 0.78 -0.75 4.76 5.19 1jk7A1 ASN 86 HB2 -0.05 0.10 0.24 -0.04 2.88 3.14 1jk7A1 ASN 86 HB3 0.07 -0.01 0.08 -0.04 2.79 2.89 1jk7A1 ASN 86 HD21 0.05 -0.07 0.05 -0.04 7.03 7.02 1jk7A1 ASN 86 HD22 0.04 0.10 0.09 -0.04 7.74 7.93 1jk7A1 TYR 87 H 0.25 0.49 0.35 -0.55 8.29 8.83 1jk7A1 TYR 87 HA -0.08 0.27 1.14 -0.75 4.56 5.13 1jk7A1 TYR 87 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.99 1jk7A1 TYR 87 HB3 -0.16 -0.07 -0.07 -0.04 2.98 2.64 1jk7A1 TYR 87 HD2 -0.08 0.03 -0.19 -0.04 7.15 6.87 1jk7A1 TYR 87 HE2 -0.01 0.04 -0.19 -0.04 6.85 6.65 1jk7A1 LEU 88 H -0.11 0.61 0.29 -0.55 8.37 8.61 1jk7A1 LEU 88 HA 0.10 0.22 0.78 -0.75 4.35 4.70 1jk7A1 LEU 88 HB2 -0.00 0.03 -0.16 -0.04 1.64 1.47 1jk7A1 LEU 88 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.50 1jk7A1 LEU 88 HG -0.03 -0.04 -0.48 -0.04 1.64 1.05 1jk7A1 LEU 88 HD13 0.05 0.02 -0.24 -0.04 0.93 0.71 1jk7A1 LEU 88 HD23 -0.08 -0.02 -0.23 -0.04 0.89 0.51 1jk7A1 PHE 89 H 0.26 0.60 0.28 -0.55 8.34 8.93 1jk7A1 PHE 89 HA 0.03 0.17 0.92 -0.75 4.62 4.98 1jk7A1 PHE 89 HB2 0.12 0.02 0.15 -0.04 3.15 3.40 1jk7A1 PHE 89 HB3 0.32 -0.12 0.01 -0.04 3.06 3.23 1jk7A1 PHE 89 HD2 -0.12 0.10 -0.11 -0.04 7.28 7.11 1jk7A1 PHE 89 HE2 -0.16 0.02 -0.11 -0.04 7.38 7.10 1jk7A1 PHE 89 HZ -0.49 0.03 -0.12 -0.04 7.32 6.70 1jk7A1 LEU 90 H 0.08 0.47 0.18 -0.55 8.37 8.55 1jk7A1 LEU 90 HA 0.03 0.20 0.65 -0.75 4.35 4.47 1jk7A1 LEU 90 HB2 -0.00 -0.08 0.04 -0.04 1.64 1.56 1jk7A1 LEU 90 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 1jk7A1 LEU 90 HG -0.03 0.11 -0.18 -0.04 1.64 1.50 1jk7A1 LEU 90 HD13 -0.03 -0.02 -0.31 -0.04 0.93 0.53 1jk7A1 LEU 90 HD23 -0.05 0.02 -0.30 -0.04 0.89 0.52 1jk7A1 GLY 91 H -0.08 0.04 -0.28 -0.55 8.43 7.57 1jk7A1 GLY 91 HA2 -1.08 0.15 0.22 -0.51 4.01 2.79 1jk7A1 GLY 91 HA3 -0.54 0.22 0.63 -0.51 4.01 3.81 1jk7A1 ASP 92 H -0.82 0.03 0.18 -0.55 8.40 7.24 1jk7A1 ASP 92 HA -0.50 -0.06 0.38 -0.75 4.63 3.70 1jk7A1 ASP 92 HB2 -0.33 0.19 -0.03 -0.04 2.71 2.49 1jk7A1 ASP 92 HB3 -1.07 0.02 0.28 -0.04 2.70 1.89 1jk7A1 TYR 93 H -0.68 0.10 0.02 -0.55 8.29 7.18 1jk7A1 TYR 93 HA -0.22 0.10 0.55 -0.75 4.56 4.23 1jk7A1 TYR 93 HB2 -0.30 0.01 -0.03 -0.04 3.06 2.69 1jk7A1 TYR 93 HB3 -0.18 0.03 -0.04 -0.04 2.98 2.75 1jk7A1 TYR 93 HD2 -0.28 0.01 -0.10 -0.04 7.15 6.73 1jk7A1 TYR 93 HE2 -0.09 0.12 -0.09 -0.04 6.85 6.74 1jk7A1 VAL 94 H -0.24 0.04 -0.04 -0.55 8.24 7.46 1jk7A1 VAL 94 HA -0.08 0.17 0.95 -0.75 4.13 4.42 1jk7A1 VAL 94 HB -0.47 -0.13 0.10 -0.04 2.12 1.58 1jk7A1 VAL 94 HG13 -0.76 0.02 -0.17 -0.04 0.97 0.02 1jk7A1 VAL 94 HG23 -0.19 -0.00 -0.11 -0.04 0.95 0.61 1jk7A1 ASP 95 H 0.14 0.02 0.01 -0.55 8.40 8.02 1jk7A1 ASP 95 HA 0.25 -0.07 0.26 -0.75 4.63 4.31 1jk7A1 ASP 95 HB2 0.27 0.31 0.29 -0.04 2.71 3.53 1jk7A1 ASP 95 HB3 0.30 0.16 0.09 -0.04 2.70 3.21 1jk7A1 ARG 96 H 0.15 0.63 0.29 -0.55 8.46 8.98 1jk7A1 ARG 96 HA 0.00 0.07 0.48 -0.75 4.34 4.13 1jk7A1 ARG 96 HB2 -0.07 0.17 0.21 -0.04 1.90 2.17 1jk7A1 ARG 96 HB3 -0.30 -0.06 0.07 -0.04 1.80 1.47 1jk7A1 ARG 96 HG2 -0.12 -0.16 -0.36 -0.04 1.67 0.99 1jk7A1 ARG 96 HG3 -0.49 -0.00 -0.11 -0.04 1.67 1.03 1jk7A1 ARG 96 HD2 -0.15 -0.01 0.00 -0.04 3.22 3.02 1jk7A1 ARG 96 HD3 -0.34 0.01 0.02 -0.04 3.22 2.87 1jk7A1 GLY 97 H 0.11 0.63 -0.10 -0.55 8.43 8.52 1jk7A1 GLY 97 HA2 0.07 0.06 0.43 -0.51 4.01 4.06 1jk7A1 GLY 97 HA3 0.11 0.12 0.28 -0.51 4.01 4.00 1jk7A1 LYS 98 H 0.10 0.14 0.12 -0.55 8.42 8.23 1jk7A1 LYS 98 HA 0.09 0.20 0.68 -0.75 4.32 4.53 1jk7A1 LYS 98 HB2 0.10 -0.04 0.10 -0.04 1.87 1.98 1jk7A1 LYS 98 HB3 0.08 0.03 0.11 -0.04 1.79 1.97 1jk7A1 LYS 98 HG2 0.05 0.05 0.01 -0.04 1.46 1.52 1jk7A1 LYS 98 HG3 0.06 -0.01 -0.00 -0.04 1.46 1.47 1jk7A1 LYS 98 HD2 0.03 0.05 0.00 -0.04 1.69 1.74 1jk7A1 LYS 98 HD3 0.05 -0.03 0.02 -0.04 1.68 1.68 1jk7A1 LYS 98 HE2 0.05 -0.03 0.03 -0.04 2.99 3.00 1jk7A1 LYS 98 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 1jk7A1 GLN 99 H 0.13 0.43 0.03 -0.55 8.47 8.52 1jk7A1 GLN 99 HA 0.11 0.21 0.96 -0.75 4.36 4.88 1jk7A1 GLN 99 HB2 0.22 -0.06 0.23 -0.04 2.15 2.50 1jk7A1 GLN 99 HB3 0.06 -0.14 0.20 -0.04 2.02 2.10 1jk7A1 GLN 99 HG2 0.12 0.08 -0.02 -0.04 2.40 2.54 1jk7A1 GLN 99 HG3 0.15 -0.02 -0.44 -0.04 2.39 2.05 1jk7A1 GLN 99 HE21 0.38 0.42 -0.30 -0.04 6.97 7.43 1jk7A1 GLN 99 HE22 0.14 -0.12 -0.10 -0.04 7.69 7.56 1jk7A1 SER 100 H 0.15 0.29 -0.14 -0.55 8.46 8.21 1jk7A1 SER 100 HA 0.05 0.10 0.50 -0.75 4.49 4.39 1jk7A1 SER 100 HB2 0.35 0.06 0.05 -0.04 3.95 4.38 1jk7A1 SER 100 HB3 -0.12 0.01 0.03 -0.04 3.93 3.81 1jk7A1 LEU 101 H 0.16 0.14 -0.16 -0.55 8.37 7.97 1jk7A1 LEU 101 HA 0.14 0.06 0.33 -0.75 4.35 4.12 1jk7A1 LEU 101 HB2 0.13 0.02 0.07 -0.04 1.64 1.82 1jk7A1 LEU 101 HB3 0.15 0.08 -0.04 -0.04 1.64 1.79 1jk7A1 LEU 101 HG 0.24 -0.11 -0.04 -0.04 1.64 1.69 1jk7A1 LEU 101 HD13 0.30 0.04 -0.11 -0.04 0.93 1.12 1jk7A1 LEU 101 HD23 0.12 0.00 -0.06 -0.04 0.89 0.91 1jk7A1 GLU 102 H -0.08 0.11 -0.16 -0.55 8.60 7.93 1jk7A1 GLU 102 HA -0.26 0.08 0.38 -0.75 4.29 3.73 1jk7A1 GLU 102 HB2 -0.63 -0.01 0.11 -0.04 2.09 1.51 1jk7A1 GLU 102 HB3 -2.07 0.08 -0.01 -0.04 1.99 -0.05 1jk7A1 GLU 102 HG2 -0.37 0.12 0.07 -0.04 2.34 2.12 1jk7A1 GLU 102 HG3 -0.24 0.07 0.11 -0.04 2.34 2.24 1jk7A1 THR 103 H -0.07 0.35 -0.30 -0.55 8.28 7.71 1jk7A1 THR 103 HA 0.26 0.06 0.33 -0.75 4.39 4.29 1jk7A1 THR 103 HB 0.04 0.07 0.22 -0.04 4.32 4.60 1jk7A1 THR 103 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 1jk7A1 ILE 104 H -0.02 0.69 0.02 -0.55 8.25 8.39 1jk7A1 ILE 104 HA -0.08 0.03 0.34 -0.75 4.18 3.71 1jk7A1 ILE 104 HB -0.09 -0.08 0.01 -0.04 1.89 1.68 1jk7A1 ILE 104 HG12 0.35 -0.02 -0.07 -0.04 1.49 1.71 1jk7A1 ILE 104 HG13 0.27 0.03 -0.16 -0.04 1.21 1.31 1jk7A1 ILE 104 HG23 -0.06 0.05 -0.03 -0.04 0.93 0.85 1jk7A1 ILE 104 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1jk7A1 CYS 105 H 0.02 0.57 -0.23 -0.55 8.50 8.31 1jk7A1 CYS 105 HA 0.06 0.01 0.42 -0.75 4.58 4.32 1jk7A1 CYS 105 HB2 -0.03 0.12 0.11 -0.04 2.97 3.12 1jk7A1 CYS 105 HB3 -0.03 -0.04 -0.05 -0.04 2.97 2.81 1jk7A1 LEU 106 H -0.02 0.61 -0.11 -0.55 8.37 8.31 1jk7A1 LEU 106 HA -0.18 0.01 0.39 -0.75 4.35 3.81 1jk7A1 LEU 106 HB2 0.15 0.01 0.07 -0.04 1.64 1.82 1jk7A1 LEU 106 HB3 0.20 0.09 0.10 -0.04 1.64 1.99 1jk7A1 LEU 106 HG 0.03 0.01 -0.24 -0.04 1.64 1.40 1jk7A1 LEU 106 HD13 -0.43 -0.01 0.01 -0.04 0.93 0.45 1jk7A1 LEU 106 HD23 0.34 0.00 -0.11 -0.04 0.89 1.08 1jk7A1 LEU 107 H -0.02 0.44 -0.19 -0.55 8.37 8.05 1jk7A1 LEU 107 HA 0.12 0.07 0.35 -0.75 4.35 4.14 1jk7A1 LEU 107 HB2 -0.18 0.03 0.09 -0.04 1.64 1.54 1jk7A1 LEU 107 HB3 -0.18 0.00 -0.07 -0.04 1.64 1.35 1jk7A1 LEU 107 HG -0.10 0.17 0.02 -0.04 1.64 1.69 1jk7A1 LEU 107 HD13 -0.61 -0.04 -0.12 -0.04 0.93 0.11 1jk7A1 LEU 107 HD23 -0.45 0.01 -0.09 -0.04 0.89 0.32 1jk7A1 LEU 108 H -0.00 0.63 -0.09 -0.55 8.37 8.36 1jk7A1 LEU 108 HA 0.07 0.07 0.39 -0.75 4.35 4.12 1jk7A1 LEU 108 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 1jk7A1 LEU 108 HB3 0.01 0.03 -0.03 -0.04 1.64 1.61 1jk7A1 LEU 108 HG 0.14 0.22 0.05 -0.04 1.64 2.01 1jk7A1 LEU 108 HD13 0.22 -0.03 -0.18 -0.04 0.93 0.91 1jk7A1 LEU 108 HD23 0.29 -0.01 -0.07 -0.04 0.89 1.06 1jk7A1 ALA 109 H -0.12 0.59 -0.28 -0.55 8.40 8.05 1jk7A1 ALA 109 HA -0.16 -0.04 0.39 -0.75 4.34 3.78 1jk7A1 ALA 109 HB3 -0.27 0.02 0.08 -0.04 1.41 1.20 1jk7A1 TYR 110 H -0.31 0.53 -0.20 -0.55 8.29 7.76 1jk7A1 TYR 110 HA -0.33 0.00 0.42 -0.75 4.56 3.90 1jk7A1 TYR 110 HB2 -1.27 0.10 0.10 -0.04 3.06 1.95 1jk7A1 TYR 110 HB3 -1.58 0.01 -0.06 -0.04 2.98 1.30 1jk7A1 TYR 110 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.74 1jk7A1 TYR 110 HE2 -0.36 -0.01 -0.07 -0.04 6.85 6.38 1jk7A1 LYS 111 H -0.09 0.41 -0.29 -0.55 8.42 7.89 1jk7A1 LYS 111 HA 0.19 0.14 0.26 -0.75 4.32 4.15 1jk7A1 LYS 111 HB2 0.30 -0.03 0.01 -0.04 1.87 2.11 1jk7A1 LYS 111 HB3 -0.01 0.07 0.13 -0.04 1.79 1.93 1jk7A1 LYS 111 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1jk7A1 LYS 111 HG3 -0.18 -0.01 -0.18 -0.04 1.46 1.06 1jk7A1 LYS 111 HD2 0.05 0.08 0.11 -0.04 1.69 1.89 1jk7A1 LYS 111 HD3 0.24 -0.16 -0.01 -0.04 1.68 1.70 1jk7A1 LYS 111 HE2 0.26 -0.06 0.05 -0.04 2.99 3.19 1jk7A1 LYS 111 HE3 -0.06 -0.07 0.05 -0.04 2.99 2.86 1jk7A1 ILE 112 H -0.12 0.42 -0.24 -0.55 8.25 7.75 1jk7A1 ILE 112 HA -0.14 0.07 0.42 -0.75 4.18 3.78 1jk7A1 ILE 112 HB -0.15 0.06 0.12 -0.04 1.89 1.88 1jk7A1 ILE 112 HG12 -0.17 -0.02 -0.12 -0.04 1.49 1.14 1jk7A1 ILE 112 HG13 -0.15 0.20 0.08 -0.04 1.21 1.30 1jk7A1 ILE 112 HG23 -0.13 -0.03 -0.09 -0.04 0.93 0.64 1jk7A1 ILE 112 HD13 -0.12 -0.02 0.01 -0.04 0.88 0.71 1jk7A1 LYS 113 H -0.20 0.43 -0.16 -0.55 8.42 7.94 1jk7A1 LYS 113 HA -0.31 -0.02 0.46 -0.75 4.32 3.70 1jk7A1 LYS 113 HB2 -0.30 -0.08 0.06 -0.04 1.87 1.51 1jk7A1 LYS 113 HB3 -0.36 0.05 0.11 -0.04 1.79 1.55 1jk7A1 LYS 113 HG2 -0.53 -0.04 -0.09 -0.04 1.46 0.76 1jk7A1 LYS 113 HG3 -2.05 0.05 -0.23 -0.04 1.46 -0.80 1jk7A1 LYS 113 HD2 -0.38 0.05 0.08 -0.04 1.69 1.40 1jk7A1 LYS 113 HD3 -0.26 -0.13 -0.04 -0.04 1.68 1.21 1jk7A1 LYS 113 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.77 1jk7A1 LYS 113 HE3 -0.28 0.05 -0.03 -0.04 2.99 2.70 1jk7A1 TYR 114 H -0.10 0.72 -0.24 -0.55 8.29 8.12 1jk7A1 TYR 114 HA -0.02 0.13 0.81 -0.75 4.56 4.72 1jk7A1 TYR 114 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 1jk7A1 TYR 114 HB3 0.02 -0.10 0.10 -0.04 2.98 2.95 1jk7A1 TYR 114 HD2 -0.07 0.02 -0.03 -0.04 7.15 7.03 1jk7A1 TYR 114 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 1jk7A1 PRO 115 HA -0.11 0.20 0.53 -0.51 4.44 4.55 1jk7A1 PRO 115 HB2 -0.03 -0.02 0.04 -0.04 2.28 2.24 1jk7A1 PRO 115 HB3 -0.07 0.08 0.17 -0.04 2.02 2.16 1jk7A1 PRO 115 HG2 0.01 -0.09 0.03 -0.04 2.03 1.94 1jk7A1 PRO 115 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 1jk7A1 PRO 115 HD2 -0.01 0.09 -0.09 -0.04 3.68 3.63 1jk7A1 PRO 115 HD3 -0.08 0.39 -0.32 -0.04 3.65 3.59 1jk7A1 GLU 116 H 0.05 0.05 -0.32 -0.55 8.60 7.83 1jk7A1 GLU 116 HA 0.20 0.24 0.84 -0.75 4.29 4.81 1jk7A1 GLU 116 HB2 0.10 -0.02 0.02 -0.04 2.09 2.15 1jk7A1 GLU 116 HB3 0.15 0.00 0.14 -0.04 1.99 2.24 1jk7A1 GLU 116 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 1jk7A1 GLU 116 HG3 0.08 -0.03 0.01 -0.04 2.34 2.35 1jk7A1 ASN 117 H 0.05 0.43 -0.11 -0.55 8.53 8.35 1jk7A1 ASN 117 HA 0.27 0.19 0.90 -0.75 4.76 5.37 1jk7A1 ASN 117 HB2 0.10 0.00 0.04 -0.04 2.88 2.98 1jk7A1 ASN 117 HB3 0.08 -0.01 0.15 -0.04 2.79 2.96 1jk7A1 ASN 117 HD21 0.09 -0.00 -0.11 -0.04 7.03 6.96 1jk7A1 ASN 117 HD22 0.13 -0.04 -0.09 -0.04 7.74 7.70 1jk7A1 PHE 118 H -0.29 0.32 0.00 -0.55 8.34 7.83 1jk7A1 PHE 118 HA 0.16 0.06 0.91 -0.75 4.62 5.01 1jk7A1 PHE 118 HB2 0.08 -0.02 -0.17 -0.04 3.15 2.99 1jk7A1 PHE 118 HB3 -0.02 0.07 -0.07 -0.04 3.06 2.99 1jk7A1 PHE 118 HD2 0.08 0.04 -0.16 -0.04 7.28 7.20 1jk7A1 PHE 118 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1jk7A1 PHE 118 HZ 0.08 -0.10 -0.08 -0.04 7.32 7.18 1jk7A1 PHE 119 H -0.06 0.55 0.22 -0.55 8.34 8.50 1jk7A1 PHE 119 HA 0.16 0.22 0.94 -0.75 4.62 5.18 1jk7A1 PHE 119 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 1jk7A1 PHE 119 HB3 0.06 0.00 -0.03 -0.04 3.06 3.05 1jk7A1 PHE 119 HD2 0.07 0.05 -0.15 -0.04 7.28 7.21 1jk7A1 PHE 119 HE2 0.08 0.04 -0.18 -0.04 7.38 7.27 1jk7A1 PHE 119 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 1jk7A1 LEU 120 H 0.26 0.34 0.14 -0.55 8.37 8.56 1jk7A1 LEU 120 HA 0.21 0.04 0.93 -0.75 4.35 4.78 1jk7A1 LEU 120 HB2 0.08 0.05 0.03 -0.04 1.64 1.76 1jk7A1 LEU 120 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 1jk7A1 LEU 120 HG 0.18 0.02 -0.41 -0.04 1.64 1.39 1jk7A1 LEU 120 HD13 0.09 -0.01 -0.22 -0.04 0.93 0.75 1jk7A1 LEU 120 HD23 -0.27 0.00 -0.12 -0.04 0.89 0.46 1jk7A1 LEU 121 H 0.18 0.34 0.06 -0.55 8.37 8.41 1jk7A1 LEU 121 HA -0.02 0.32 0.71 -0.75 4.35 4.60 1jk7A1 LEU 121 HB2 -0.00 -0.14 -0.18 -0.04 1.64 1.28 1jk7A1 LEU 121 HB3 -0.05 0.10 -0.11 -0.04 1.64 1.54 1jk7A1 LEU 121 HG 0.02 0.05 -0.23 -0.04 1.64 1.44 1jk7A1 LEU 121 HD13 -0.08 0.01 -0.31 -0.04 0.93 0.50 1jk7A1 LEU 121 HD23 -0.02 0.00 -0.47 -0.04 0.89 0.36 1jk7A1 ARG 122 H -0.09 0.57 0.19 -0.55 8.46 8.57 1jk7A1 ARG 122 HA -0.21 -0.09 0.69 -0.75 4.34 3.98 1jk7A1 ARG 122 HB2 -0.12 0.15 0.01 -0.04 1.90 1.90 1jk7A1 ARG 122 HB3 -0.11 0.01 0.09 -0.04 1.80 1.74 1jk7A1 ARG 122 HG2 -0.18 0.01 -0.13 -0.04 1.67 1.33 1jk7A1 ARG 122 HG3 -0.16 -0.14 0.12 -0.04 1.67 1.45 1jk7A1 ARG 122 HD2 -0.04 0.20 0.03 -0.04 3.22 3.36 1jk7A1 ARG 122 HD3 -0.05 -0.07 -0.06 -0.04 3.22 3.00 1jk7A1 GLY 123 H -0.49 -0.06 0.28 -0.55 8.43 7.61 1jk7A1 GLY 123 HA2 -1.13 0.41 0.97 -0.51 4.01 3.75 1jk7A1 GLY 123 HA3 -1.18 -0.25 0.48 -0.51 4.01 2.55 1jk7A1 ASN 124 H -0.74 0.29 0.23 -0.55 8.53 7.76 1jk7A1 ASN 124 HA -0.42 0.18 0.45 -0.75 4.76 4.22 1jk7A1 ASN 124 HB2 -1.51 -0.04 0.08 -0.04 2.88 1.38 1jk7A1 ASN 124 HB3 -1.32 0.35 0.10 -0.04 2.79 1.87 1jk7A1 ASN 124 HD21 -0.42 0.01 -0.01 -0.04 7.03 6.57 1jk7A1 ASN 124 HD22 -2.12 -0.01 -0.04 -0.04 7.74 5.53 1jk7A1 HIS 125 H -0.25 -0.00 -0.21 -0.55 8.41 7.41 1jk7A1 HIS 125 HA -0.01 0.16 0.64 -0.75 4.63 4.67 1jk7A1 HIS 125 HB2 -0.24 -0.14 0.12 -0.04 3.26 2.96 1jk7A1 HIS 125 HB3 -0.05 -0.02 0.06 -0.04 3.20 3.15 1jk7A1 HIS 125 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 1jk7A1 HIS 125 HE1 -0.10 0.03 -0.01 -0.04 7.75 7.62 1jk7A1 GLU 126 H -0.29 0.41 -0.47 -0.55 8.60 7.70 1jk7A1 GLU 126 HA -0.47 0.08 0.72 -0.75 4.29 3.87 1jk7A1 GLU 126 HB2 -0.35 0.10 0.24 -0.04 2.09 2.03 1jk7A1 GLU 126 HB3 -0.38 0.16 0.25 -0.04 1.99 1.97 1jk7A1 GLU 126 HG2 -0.48 0.20 0.09 -0.04 2.34 2.11 1jk7A1 GLU 126 HG3 -1.38 0.02 0.03 -0.04 2.34 0.97 1jk7A1 CYS 127 H 0.04 0.17 -0.81 -0.55 8.50 7.35 1jk7A1 CYS 127 HA 0.10 0.23 0.75 -0.75 4.58 4.92 1jk7A1 CYS 127 HB2 0.10 0.11 0.12 -0.04 2.97 3.26 1jk7A1 CYS 127 HB3 0.14 -0.11 0.04 -0.04 2.97 3.00 1jk7A1 ALA 128 H 0.12 0.28 0.08 -0.55 8.40 8.33 1jk7A1 ALA 128 HA 0.30 0.03 0.29 -0.75 4.34 4.21 1jk7A1 ALA 128 HB3 0.07 0.04 0.06 -0.04 1.41 1.53 1jk7A1 SER 129 H 0.18 0.13 -0.14 -0.55 8.46 8.08 1jk7A1 SER 129 HA 0.18 0.08 0.35 -0.75 4.49 4.35 1jk7A1 SER 129 HB2 0.12 0.07 0.00 -0.04 3.95 4.11 1jk7A1 SER 129 HB3 0.12 0.03 0.07 -0.04 3.93 4.11 1jk7A1 ILE 130 H 0.22 0.25 -0.40 -0.55 8.25 7.76 1jk7A1 ILE 130 HA 0.25 0.18 0.74 -0.75 4.18 4.59 1jk7A1 ILE 130 HB 0.08 0.10 0.24 -0.04 1.89 2.27 1jk7A1 ILE 130 HG12 0.30 -0.11 -0.04 -0.04 1.49 1.60 1jk7A1 ILE 130 HG13 0.19 0.16 0.02 -0.04 1.21 1.53 1jk7A1 ILE 130 HG23 -0.17 -0.03 -0.14 -0.04 0.93 0.54 1jk7A1 ILE 130 HD13 0.50 0.01 -0.05 -0.04 0.88 1.31 1jk7A1 ASN 131 H 0.32 0.62 0.14 -0.55 8.53 9.06 1jk7A1 ASN 131 HA 0.42 -0.02 0.46 -0.75 4.76 4.87 1jk7A1 ASN 131 HB2 0.68 -0.23 0.13 -0.04 2.88 3.42 1jk7A1 ASN 131 HB3 0.36 0.28 0.15 -0.04 2.79 3.55 1jk7A1 ASN 131 HD21 0.50 -0.04 -0.34 -0.04 7.03 7.11 1jk7A1 ASN 131 HD22 0.32 0.33 0.03 -0.04 7.74 8.38 1jk7A1 ARG 132 H 0.32 0.31 -0.74 -0.55 8.46 7.79 1jk7A1 ARG 132 HA -0.12 -0.04 0.57 -0.75 4.34 4.00 1jk7A1 ARG 132 HB2 0.43 0.04 0.04 -0.04 1.90 2.38 1jk7A1 ARG 132 HB3 0.11 0.14 0.03 -0.04 1.80 2.04 1jk7A1 ARG 132 HG2 -0.33 0.04 -0.22 -0.04 1.67 1.11 1jk7A1 ARG 132 HG3 -0.80 -0.09 0.03 -0.04 1.67 0.78 1jk7A1 ARG 132 HD2 0.14 0.01 -0.07 -0.04 3.22 3.26 1jk7A1 ARG 132 HD3 -0.10 0.03 -0.05 -0.04 3.22 3.06 1jk7A1 ILE 133 H -0.03 0.34 -0.13 -0.55 8.25 7.88 1jk7A1 ILE 133 HA -0.23 0.19 0.77 -0.75 4.18 4.16 1jk7A1 ILE 133 HB -0.87 0.07 0.10 -0.04 1.89 1.15 1jk7A1 ILE 133 HG12 -0.18 -0.03 -0.02 -0.04 1.49 1.22 1jk7A1 ILE 133 HG13 -0.11 -0.02 0.09 -0.04 1.21 1.13 1jk7A1 ILE 133 HG23 -0.38 -0.00 0.03 -0.04 0.93 0.54 1jk7A1 ILE 133 HD13 -0.10 -0.01 0.09 -0.04 0.88 0.81 1jk7A1 TYR 134 H 0.09 0.31 0.08 -0.55 8.29 8.21 1jk7A1 TYR 134 HA 0.09 0.35 0.96 -0.75 4.56 5.21 1jk7A1 TYR 134 HB2 0.27 -0.03 0.11 -0.04 3.06 3.37 1jk7A1 TYR 134 HB3 0.17 -0.03 0.23 -0.04 2.98 3.32 1jk7A1 TYR 134 HD2 0.11 0.03 0.04 -0.04 7.15 7.28 1jk7A1 TYR 134 HE2 0.11 0.02 0.01 -0.04 6.85 6.95 1jk7A1 GLY 135 H 0.13 0.18 -0.42 -0.55 8.43 7.77 1jk7A1 GLY 135 HA2 0.12 0.13 0.29 -0.51 4.01 4.05 1jk7A1 GLY 135 HA3 0.19 0.21 1.02 -0.51 4.01 4.91 1jk7A1 PHE 136 H 0.41 0.17 -0.01 -0.55 8.34 8.36 1jk7A1 PHE 136 HA 0.13 -0.00 0.37 -0.75 4.62 4.37 1jk7A1 PHE 136 HB2 0.25 -0.11 0.12 -0.04 3.15 3.37 1jk7A1 PHE 136 HB3 0.41 0.23 0.14 -0.04 3.06 3.79 1jk7A1 PHE 136 HD2 0.32 -0.02 -0.03 -0.04 7.28 7.51 1jk7A1 PHE 136 HE2 -0.19 0.01 -0.14 -0.04 7.38 7.02 1jk7A1 PHE 136 HZ -1.89 0.06 -0.09 -0.04 7.32 5.36 1jk7A1 TYR 137 H 0.17 0.53 0.03 -0.55 8.29 8.47 1jk7A1 TYR 137 HA -0.99 -0.00 0.43 -0.75 4.56 3.24 1jk7A1 TYR 137 HB2 -1.16 -0.01 0.19 -0.04 3.06 2.05 1jk7A1 TYR 137 HB3 -0.40 0.17 0.19 -0.04 2.98 2.90 1jk7A1 TYR 137 HD2 -1.53 -0.00 -0.17 -0.04 7.15 5.40 1jk7A1 TYR 137 HE2 -0.30 0.02 -0.04 -0.04 6.85 6.49 1jk7A1 ASP 138 H 0.08 0.09 -0.27 -0.55 8.40 7.76 1jk7A1 ASP 138 HA 0.02 0.05 0.35 -0.75 4.63 4.30 1jk7A1 ASP 138 HB2 0.06 0.09 0.08 -0.04 2.71 2.90 1jk7A1 ASP 138 HB3 0.03 0.04 0.00 -0.04 2.70 2.74 1jk7A1 GLU 139 H 0.04 0.48 -0.19 -0.55 8.60 8.38 1jk7A1 GLU 139 HA 0.03 0.10 0.47 -0.75 4.29 4.14 1jk7A1 GLU 139 HB2 0.14 0.09 0.07 -0.04 2.09 2.35 1jk7A1 GLU 139 HB3 0.12 -0.00 0.10 -0.04 1.99 2.17 1jk7A1 GLU 139 HG2 0.11 -0.03 -0.05 -0.04 2.34 2.33 1jk7A1 GLU 139 HG3 0.09 0.14 0.08 -0.04 2.34 2.61 1jk7A1 CYS 140 H -0.18 0.56 -0.10 -0.55 8.50 8.23 1jk7A1 CYS 140 HA 0.06 -0.02 0.39 -0.75 4.58 4.25 1jk7A1 CYS 140 HB2 -0.31 0.15 0.16 -0.04 2.97 2.93 1jk7A1 CYS 140 HB3 -0.05 -0.01 -0.05 -0.04 2.97 2.82 1jk7A1 LYS 141 H -0.27 0.65 -0.15 -0.55 8.42 8.10 1jk7A1 LYS 141 HA -0.17 -0.13 0.22 -0.75 4.32 3.49 1jk7A1 LYS 141 HB2 -0.48 0.05 0.04 -0.04 1.87 1.44 1jk7A1 LYS 141 HB3 -0.12 0.12 0.05 -0.04 1.79 1.79 1jk7A1 LYS 141 HG2 -0.17 -0.12 0.04 -0.04 1.46 1.16 1jk7A1 LYS 141 HG3 -0.08 -0.02 -0.02 -0.04 1.46 1.29 1jk7A1 LYS 141 HD2 -0.04 0.04 -0.15 -0.04 1.69 1.50 1jk7A1 LYS 141 HD3 -0.06 0.07 -0.14 -0.04 1.68 1.50 1jk7A1 LYS 141 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1jk7A1 LYS 141 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.88 1jk7A1 ARG 142 H -0.06 0.38 -0.31 -0.55 8.46 7.92 1jk7A1 ARG 142 HA -0.04 0.08 0.52 -0.75 4.34 4.15 1jk7A1 ARG 142 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 1jk7A1 ARG 142 HB3 -0.01 0.02 0.17 -0.04 1.80 1.93 1jk7A1 ARG 142 HG2 -0.03 0.01 -0.23 -0.04 1.67 1.38 1jk7A1 ARG 142 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 1jk7A1 ARG 142 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1jk7A1 ARG 142 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 1jk7A1 ARG 143 H -0.02 0.47 -0.01 -0.55 8.46 8.35 1jk7A1 ARG 143 HA -0.17 0.17 0.74 -0.75 4.34 4.32 1jk7A1 ARG 143 HB2 0.07 -0.02 0.08 -0.04 1.90 1.99 1jk7A1 ARG 143 HB3 -0.25 -0.06 0.07 -0.04 1.80 1.51 1jk7A1 ARG 143 HG2 -0.05 0.03 -0.02 -0.04 1.67 1.59 1jk7A1 ARG 143 HG3 -0.00 0.03 0.05 -0.04 1.67 1.71 1jk7A1 ARG 143 HD2 0.04 0.03 0.04 -0.04 3.22 3.29 1jk7A1 ARG 143 HD3 0.09 -0.09 0.03 -0.04 3.22 3.21 1jk7A1 TYR 144 H 0.04 0.55 -0.14 -0.55 8.29 8.19 1jk7A1 TYR 144 HA -0.01 0.13 0.75 -0.75 4.56 4.67 1jk7A1 TYR 144 HB2 0.01 -0.00 0.20 -0.04 3.06 3.22 1jk7A1 TYR 144 HB3 0.00 -0.13 0.19 -0.04 2.98 3.00 1jk7A1 TYR 144 HD2 0.02 -0.06 -0.05 -0.04 7.15 7.01 1jk7A1 TYR 144 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 1jk7A1 ASN 145 H 0.16 0.09 0.21 -0.55 8.53 8.44 1jk7A1 ASN 145 HA -0.03 0.30 0.58 -0.75 4.76 4.86 1jk7A1 ASN 145 HB2 0.01 -0.12 0.16 -0.04 2.88 2.89 1jk7A1 ASN 145 HB3 0.02 0.29 -0.07 -0.04 2.79 2.99 1jk7A1 ASN 145 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.99 1jk7A1 ASN 145 HD22 0.06 0.18 -0.19 -0.04 7.74 7.75 1jk7A1 ILE 146 H -0.05 0.28 0.15 -0.55 8.25 8.09 1jk7A1 ILE 146 HA -0.07 0.08 0.44 -0.75 4.18 3.87 1jk7A1 ILE 146 HB 0.01 0.04 0.09 -0.04 1.89 2.00 1jk7A1 ILE 146 HG12 -0.16 0.04 0.09 -0.04 1.49 1.42 1jk7A1 ILE 146 HG13 -0.13 0.08 0.03 -0.04 1.21 1.15 1jk7A1 ILE 146 HG23 0.18 0.01 -0.04 -0.04 0.93 1.04 1jk7A1 ILE 146 HD13 -1.07 -0.01 -0.07 -0.04 0.88 -0.31 1jk7A1 LYS 147 H 0.04 0.15 -0.12 -0.55 8.42 7.93 1jk7A1 LYS 147 HA 0.06 0.13 0.42 -0.75 4.32 4.18 1jk7A1 LYS 147 HB2 0.03 0.06 0.08 -0.04 1.87 1.99 1jk7A1 LYS 147 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 1jk7A1 LYS 147 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.20 1jk7A1 LYS 147 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1jk7A1 LYS 147 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1jk7A1 LYS 147 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 1jk7A1 LYS 147 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.85 1jk7A1 LYS 147 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1jk7A1 LEU 148 H 0.04 0.15 -0.37 -0.55 8.37 7.65 1jk7A1 LEU 148 HA -0.09 0.10 0.41 -0.75 4.35 4.02 1jk7A1 LEU 148 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.64 1jk7A1 LEU 148 HB3 0.05 0.14 0.10 -0.04 1.64 1.89 1jk7A1 LEU 148 HG -0.09 -0.01 -0.14 -0.04 1.64 1.37 1jk7A1 LEU 148 HD13 -0.27 -0.00 -0.01 -0.04 0.93 0.60 1jk7A1 LEU 148 HD23 -0.34 0.00 -0.01 -0.04 0.89 0.50 1jk7A1 TRP 149 H 0.21 0.26 -0.21 -0.55 7.97 7.67 1jk7A1 TRP 149 HA 0.05 0.02 0.41 -0.75 4.62 4.34 1jk7A1 TRP 149 HB2 -0.25 -0.00 0.10 -0.04 3.23 3.04 1jk7A1 TRP 149 HB3 -0.12 0.18 0.19 -0.04 3.23 3.43 1jk7A1 TRP 149 HD1 -0.64 -0.01 -0.15 -0.04 7.22 6.38 1jk7A1 TRP 149 HE1 0.35 -0.04 -0.23 -0.04 10.20 10.24 1jk7A1 TRP 149 HE3 0.09 0.09 -0.06 -0.04 7.59 7.68 1jk7A1 TRP 149 HZ2 0.21 0.09 -0.10 -0.04 7.44 7.60 1jk7A1 TRP 149 HZ3 0.17 0.03 -0.05 -0.04 7.13 7.24 1jk7A1 TRP 149 HH2 0.13 0.03 -0.08 -0.04 7.19 7.23 1jk7A1 LYS 150 H 0.14 0.52 -0.20 -0.55 8.42 8.33 1jk7A1 LYS 150 HA -0.47 0.00 0.41 -0.75 4.32 3.50 1jk7A1 LYS 150 HB2 -0.00 0.15 0.12 -0.04 1.87 2.11 1jk7A1 LYS 150 HB3 -0.06 -0.00 0.03 -0.04 1.79 1.72 1jk7A1 LYS 150 HG2 0.25 -0.07 0.00 -0.04 1.46 1.60 1jk7A1 LYS 150 HG3 0.25 0.19 0.03 -0.04 1.46 1.88 1jk7A1 LYS 150 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 1jk7A1 LYS 150 HD3 0.08 0.01 -0.01 -0.04 1.68 1.72 1jk7A1 LYS 150 HE2 0.40 -0.02 -0.04 -0.04 2.99 3.29 1jk7A1 LYS 150 HE3 0.23 -0.04 -0.07 -0.04 2.99 3.07 1jk7A1 THR 151 H -0.11 0.32 -0.34 -0.55 8.28 7.60 1jk7A1 THR 151 HA -0.15 0.07 0.39 -0.75 4.39 3.94 1jk7A1 THR 151 HB -0.28 0.13 0.16 -0.04 4.32 4.29 1jk7A1 THR 151 HG23 -0.26 -0.01 -0.07 -0.04 1.22 0.83 1jk7A1 PHE 152 H -0.15 0.42 -0.25 -0.55 8.34 7.81 1jk7A1 PHE 152 HA -0.39 0.05 0.41 -0.75 4.62 3.93 1jk7A1 PHE 152 HB2 -0.26 0.17 0.18 -0.04 3.15 3.19 1jk7A1 PHE 152 HB3 -0.60 -0.07 -0.07 -0.04 3.06 2.29 1jk7A1 PHE 152 HD2 -0.16 0.02 -0.07 -0.04 7.28 7.03 1jk7A1 PHE 152 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 1jk7A1 PHE 152 HZ 0.02 -0.01 -0.08 -0.04 7.32 7.21 1jk7A1 THR 153 H -0.41 0.44 -0.23 -0.55 8.28 7.53 1jk7A1 THR 153 HA -0.19 -0.04 0.32 -0.75 4.39 3.73 1jk7A1 THR 153 HB -0.38 0.24 0.16 -0.04 4.32 4.30 1jk7A1 THR 153 HG23 -0.13 -0.03 -0.12 -0.04 1.22 0.91 1jk7A1 ASP 154 H -0.18 0.43 -0.25 -0.55 8.40 7.85 1jk7A1 ASP 154 HA -0.04 0.02 0.37 -0.75 4.63 4.22 1jk7A1 ASP 154 HB2 -0.10 0.11 0.09 -0.04 2.71 2.77 1jk7A1 ASP 154 HB3 -0.05 0.02 -0.00 -0.04 2.70 2.63 1jk7A1 CYS 155 H -0.15 0.28 -0.37 -0.55 8.50 7.71 1jk7A1 CYS 155 HA 0.08 0.10 0.48 -0.75 4.58 4.49 1jk7A1 CYS 155 HB2 -0.07 -0.04 0.10 -0.04 2.97 2.92 1jk7A1 CYS 155 HB3 -0.14 0.08 0.23 -0.04 2.97 3.09 1jk7A1 PHE 156 H -0.11 0.63 0.06 -0.55 8.34 8.37 1jk7A1 PHE 156 HA 0.00 -0.01 0.38 -0.75 4.62 4.24 1jk7A1 PHE 156 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 1jk7A1 PHE 156 HB3 -0.00 0.13 0.11 -0.04 3.06 3.26 1jk7A1 PHE 156 HD2 0.07 0.00 -0.13 -0.04 7.28 7.18 1jk7A1 PHE 156 HE2 0.06 -0.03 -0.07 -0.04 7.38 7.29 1jk7A1 PHE 156 HZ -0.34 -0.09 -0.07 -0.04 7.32 6.77 1jk7A1 ASN 157 H 0.10 0.40 -0.35 -0.55 8.53 8.14 1jk7A1 ASN 157 HA 0.06 0.14 0.50 -0.75 4.76 4.70 1jk7A1 ASN 157 HB2 0.03 0.14 0.06 -0.04 2.88 3.07 1jk7A1 ASN 157 HB3 0.04 -0.26 0.07 -0.04 2.79 2.60 1jk7A1 ASN 157 HD21 0.00 -0.17 -0.11 -0.04 7.03 6.71 1jk7A1 ASN 157 HD22 0.00 0.02 -0.11 -0.04 7.74 7.61 1jk7A1 CYS 158 H 0.09 0.45 -0.54 -0.55 8.50 7.95 1jk7A1 CYS 158 HA 0.06 0.13 0.94 -0.75 4.58 4.94 1jk7A1 CYS 158 HB2 0.20 0.08 0.12 -0.04 2.97 3.33 1jk7A1 CYS 158 HB3 0.16 0.01 0.11 -0.04 2.97 3.22 1jk7A1 LEU 159 H -0.05 0.27 -0.08 -0.55 8.37 7.97 1jk7A1 LEU 159 HA -0.66 0.06 0.43 -0.75 4.35 3.43 1jk7A1 LEU 159 HB2 -0.14 0.05 0.13 -0.04 1.64 1.64 1jk7A1 LEU 159 HB3 -0.23 0.07 -0.09 -0.04 1.64 1.34 1jk7A1 LEU 159 HG -0.22 0.01 0.01 -0.04 1.64 1.40 1jk7A1 LEU 159 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.77 1jk7A1 LEU 159 HD23 -0.84 0.01 -0.13 -0.04 0.89 -0.11 1jk7A1 PRO 160 HA -0.00 0.09 0.62 -0.51 4.44 4.64 1jk7A1 PRO 160 HB2 0.02 -0.03 0.07 -0.04 2.28 2.29 1jk7A1 PRO 160 HB3 0.06 0.27 0.20 -0.04 2.02 2.51 1jk7A1 PRO 160 HG2 -0.00 -0.04 0.12 -0.04 2.03 2.06 1jk7A1 PRO 160 HG3 0.13 -0.01 0.10 -0.04 2.03 2.20 1jk7A1 PRO 160 HD2 -0.40 0.04 0.31 -0.04 3.68 3.59 1jk7A1 PRO 160 HD3 -0.09 0.19 0.24 -0.04 3.65 3.95 1jk7A1 ILE 161 H -0.01 0.50 0.40 -0.55 8.25 8.59 1jk7A1 ILE 161 HA -0.05 0.08 0.94 -0.75 4.18 4.41 1jk7A1 ILE 161 HB 0.01 0.03 0.11 -0.04 1.89 2.00 1jk7A1 ILE 161 HG12 0.00 0.11 0.01 -0.04 1.49 1.57 1jk7A1 ILE 161 HG13 0.01 -0.08 -0.01 -0.04 1.21 1.09 1jk7A1 ILE 161 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.85 1jk7A1 ILE 161 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.64 1jk7A1 ALA 162 H -0.04 0.47 0.37 -0.55 8.40 8.65 1jk7A1 ALA 162 HA -0.20 0.21 0.74 -0.75 4.34 4.33 1jk7A1 ALA 162 HB3 -0.28 -0.01 0.02 -0.04 1.41 1.10 1jk7A1 ALA 163 H -0.36 0.56 0.37 -0.55 8.40 8.43 1jk7A1 ALA 163 HA -0.11 0.29 0.80 -0.75 4.34 4.56 1jk7A1 ALA 163 HB3 -0.14 -0.01 -0.15 -0.04 1.41 1.07 1jk7A1 ILE 164 H -0.08 0.72 0.33 -0.55 8.25 8.67 1jk7A1 ILE 164 HA -0.01 0.37 1.01 -0.75 4.18 4.80 1jk7A1 ILE 164 HB 0.01 -0.00 0.15 -0.04 1.89 2.01 1jk7A1 ILE 164 HG12 0.26 0.02 -0.12 -0.04 1.49 1.61 1jk7A1 ILE 164 HG13 0.07 -0.05 -0.38 -0.04 1.21 0.81 1jk7A1 ILE 164 HG23 0.05 -0.04 -0.26 -0.04 0.93 0.64 1jk7A1 ILE 164 HD13 0.12 0.00 -0.10 -0.04 0.88 0.86 1jk7A1 VAL 165 H -0.02 0.65 0.23 -0.55 8.24 8.55 1jk7A1 VAL 165 HA -0.06 0.26 0.78 -0.75 4.13 4.35 1jk7A1 VAL 165 HB -0.03 -0.05 0.09 -0.04 2.12 2.08 1jk7A1 VAL 165 HG13 -0.06 0.01 -0.30 -0.04 0.97 0.58 1jk7A1 VAL 165 HG23 -0.08 0.02 -0.23 -0.04 0.95 0.62 1jk7A1 ASP 166 H -0.04 0.85 0.38 -0.55 8.40 9.04 1jk7A1 ASP 166 HA -0.02 0.09 0.38 -0.75 4.63 4.32 1jk7A1 ASP 166 HB2 -0.02 0.05 -0.15 -0.04 2.71 2.54 1jk7A1 ASP 166 HB3 -0.02 0.06 0.21 -0.04 2.70 2.90 1jk7A1 GLU 167 H -0.01 0.12 -0.41 -0.55 8.60 7.75 1jk7A1 GLU 167 HA 0.01 -0.02 0.17 -0.75 4.29 3.69 1jk7A1 GLU 167 HB2 -0.01 0.18 -0.15 -0.04 2.09 2.07 1jk7A1 GLU 167 HB3 -0.00 0.07 0.20 -0.04 1.99 2.21 1jk7A1 GLU 167 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 1jk7A1 GLU 167 HG3 -0.01 -0.08 -0.14 -0.04 2.34 2.07 1jk7A1 LYS 168 H 0.01 0.42 -0.44 -0.55 8.42 7.85 1jk7A1 LYS 168 HA 0.01 0.28 1.15 -0.75 4.32 5.01 1jk7A1 LYS 168 HB2 0.00 0.04 0.02 -0.04 1.87 1.89 1jk7A1 LYS 168 HB3 0.01 -0.15 0.07 -0.04 1.79 1.68 1jk7A1 LYS 168 HG2 -0.01 0.24 -0.22 -0.04 1.46 1.42 1jk7A1 LYS 168 HG3 -0.01 -0.07 -0.02 -0.04 1.46 1.31 1jk7A1 LYS 168 HD2 -0.02 -0.16 0.03 -0.04 1.69 1.50 1jk7A1 LYS 168 HD3 -0.01 0.40 0.27 -0.04 1.68 2.30 1jk7A1 LYS 168 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1jk7A1 LYS 168 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.81 1jk7A1 ILE 169 H 0.02 0.32 0.17 -0.55 8.25 8.22 1jk7A1 ILE 169 HA 0.10 0.32 1.13 -0.75 4.18 4.97 1jk7A1 ILE 169 HB 0.00 -0.13 0.12 -0.04 1.89 1.85 1jk7A1 ILE 169 HG12 0.04 0.05 -0.19 -0.04 1.49 1.36 1jk7A1 ILE 169 HG13 0.01 -0.04 -0.21 -0.04 1.21 0.94 1jk7A1 ILE 169 HG23 0.04 0.01 -0.31 -0.04 0.93 0.63 1jk7A1 ILE 169 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 1jk7A1 PHE 170 H 0.27 0.65 0.33 -0.55 8.34 9.04 1jk7A1 PHE 170 HA 0.05 0.18 0.84 -0.75 4.62 4.93 1jk7A1 PHE 170 HB2 0.17 0.01 -0.00 -0.04 3.15 3.28 1jk7A1 PHE 170 HB3 0.23 -0.04 0.15 -0.04 3.06 3.36 1jk7A1 PHE 170 HD2 0.05 -0.03 -0.18 -0.04 7.28 7.07 1jk7A1 PHE 170 HE2 -0.04 -0.04 -0.19 -0.04 7.38 7.07 1jk7A1 PHE 170 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.09 1jk7A1 CYS 171 H -0.46 0.78 0.43 -0.55 8.50 8.70 1jk7A1 CYS 171 HA -0.12 0.43 1.11 -0.75 4.58 5.24 1jk7A1 CYS 171 HB2 -0.18 -0.10 0.05 -0.04 2.97 2.69 1jk7A1 CYS 171 HB3 -0.11 0.04 -0.05 -0.04 2.97 2.81 1jk7A1 CYS 172 H -0.11 0.64 0.37 -0.55 8.50 8.85 1jk7A1 CYS 172 HA -0.15 0.20 0.60 -0.75 4.58 4.48 1jk7A1 CYS 172 HB2 -0.04 0.03 0.20 -0.04 2.97 3.12 1jk7A1 CYS 172 HB3 -0.29 0.04 -0.12 -0.04 2.97 2.56 1jk7A1 HIS 173 H 0.00 0.25 0.24 -0.55 8.41 8.36 1jk7A1 HIS 173 HA -0.11 0.04 0.71 -0.75 4.63 4.51 1jk7A1 HIS 173 HB2 -0.18 0.31 0.28 -0.04 3.26 3.63 1jk7A1 HIS 173 HB3 -0.22 -0.00 0.37 -0.04 3.20 3.30 1jk7A1 HIS 173 HD2 -0.60 0.44 0.14 -0.04 6.97 6.91 1jk7A1 HIS 173 HE1 -0.17 -0.07 -0.09 -0.04 7.75 7.38 1jk7A1 GLY 174 H -0.07 0.63 0.27 -0.55 8.43 8.72 1jk7A1 GLY 174 HA2 -0.27 0.08 0.51 -0.51 4.01 3.82 1jk7A1 GLY 174 HA3 -0.15 -0.12 -0.08 -0.51 4.01 3.16 1jk7A1 GLY 175 H 0.06 0.28 0.12 -0.55 8.43 8.34 1jk7A1 GLY 175 HA2 0.06 0.06 0.17 -0.51 4.01 3.79 1jk7A1 GLY 175 HA3 0.30 -0.01 0.18 -0.51 4.01 3.97 1jk7A1 LEU 176 H -1.29 0.07 -0.07 -0.55 8.37 6.54 1jk7A1 LEU 176 HA -0.32 0.13 0.36 -0.75 4.35 3.77 1jk7A1 LEU 176 HB2 -0.96 -0.05 -0.13 -0.04 1.64 0.45 1jk7A1 LEU 176 HB3 -0.29 0.01 -0.01 -0.04 1.64 1.31 1jk7A1 LEU 176 HG -1.01 -0.02 -0.09 -0.04 1.64 0.47 1jk7A1 LEU 176 HD13 -0.47 0.01 -0.18 -0.04 0.93 0.24 1jk7A1 LEU 176 HD23 -1.23 0.03 -0.16 -0.04 0.89 -0.52 1jk7A1 SER 177 H 0.01 0.28 0.12 -0.55 8.46 8.32 1jk7A1 SER 177 HA -0.02 0.22 0.76 -0.75 4.49 4.70 1jk7A1 SER 177 HB2 0.03 0.17 -0.14 -0.04 3.95 3.96 1jk7A1 SER 177 HB3 -0.02 -0.00 0.03 -0.04 3.93 3.90 1jk7A1 PRO 178 HA -0.44 0.17 0.45 -0.51 4.44 4.12 1jk7A1 PRO 178 HB2 -0.79 0.07 0.02 -0.04 2.28 1.53 1jk7A1 PRO 178 HB3 -2.28 0.02 0.06 -0.04 2.02 -0.22 1jk7A1 PRO 178 HG2 -0.67 0.01 -0.02 -0.04 2.03 1.31 1jk7A1 PRO 178 HG3 -1.64 0.07 0.01 -0.04 2.03 0.43 1jk7A1 PRO 178 HD2 -0.48 0.06 0.16 -0.04 3.68 3.39 1jk7A1 PRO 178 HD3 -1.77 0.17 0.03 -0.04 3.65 2.04 1jk7A1 ASP 179 H -0.20 -0.05 -0.54 -0.55 8.40 7.06 1jk7A1 ASP 179 HA -0.09 0.22 0.62 -0.75 4.63 4.64 1jk7A1 ASP 179 HB2 -0.05 -0.09 -0.04 -0.04 2.71 2.49 1jk7A1 ASP 179 HB3 -0.03 0.04 0.04 -0.04 2.70 2.71 1jk7A1 LEU 180 H -0.03 0.24 -0.29 -0.55 8.37 7.75 1jk7A1 LEU 180 HA 0.03 0.01 0.55 -0.75 4.35 4.19 1jk7A1 LEU 180 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.55 1jk7A1 LEU 180 HB3 -0.00 0.06 0.18 -0.04 1.64 1.83 1jk7A1 LEU 180 HG 0.08 0.05 -0.31 -0.04 1.64 1.43 1jk7A1 LEU 180 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.76 1jk7A1 LEU 180 HD23 -0.23 0.00 -0.10 -0.04 0.89 0.52 1jk7A1 GLN 181 H 0.06 0.07 0.25 -0.55 8.47 8.31 1jk7A1 GLN 181 HA 0.13 0.23 0.83 -0.75 4.36 4.80 1jk7A1 GLN 181 HB2 0.05 -0.05 0.05 -0.04 2.15 2.17 1jk7A1 GLN 181 HB3 0.06 0.01 0.02 -0.04 2.02 2.07 1jk7A1 GLN 181 HG2 0.05 0.04 -0.17 -0.04 2.40 2.28 1jk7A1 GLN 181 HG3 0.03 0.08 -0.33 -0.04 2.39 2.12 1jk7A1 GLN 181 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1jk7A1 GLN 181 HE22 0.02 0.01 -0.04 -0.04 7.69 7.64 1jk7A1 SER 182 H 0.09 0.07 0.20 -0.55 8.46 8.27 1jk7A1 SER 182 HA 0.39 0.30 0.69 -0.75 4.49 5.12 1jk7A1 SER 182 HB2 0.10 0.07 0.13 -0.04 3.95 4.21 1jk7A1 SER 182 HB3 0.08 0.11 -0.19 -0.04 3.93 3.89 1jk7A1 MET 183 H 0.09 0.30 0.13 -0.55 8.47 8.44 1jk7A1 MET 183 HA 0.02 0.11 0.40 -0.75 4.52 4.29 1jk7A1 MET 183 HB2 0.05 0.02 0.08 -0.04 2.15 2.26 1jk7A1 MET 183 HB3 0.06 0.05 0.01 -0.04 2.03 2.11 1jk7A1 MET 183 HG2 -0.13 -0.00 0.03 -0.04 2.63 2.48 1jk7A1 MET 183 HG3 0.01 0.11 -0.01 -0.04 2.56 2.63 1jk7A1 MET 183 HE3 -0.30 0.03 -0.11 -0.04 2.10 1.68 1jk7A1 GLU 184 H 0.06 0.10 -0.20 -0.55 8.60 8.01 1jk7A1 GLU 184 HA 0.04 0.12 0.38 -0.75 4.29 4.07 1jk7A1 GLU 184 HB2 0.04 -0.03 -0.00 -0.04 2.09 2.05 1jk7A1 GLU 184 HB3 0.03 0.07 -0.01 -0.04 1.99 2.05 1jk7A1 GLU 184 HG2 0.04 -0.05 0.04 -0.04 2.34 2.33 1jk7A1 GLU 184 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1jk7A1 GLN 185 H 0.05 0.23 -0.45 -0.55 8.47 7.75 1jk7A1 GLN 185 HA 0.03 0.08 0.36 -0.75 4.36 4.08 1jk7A1 GLN 185 HB2 0.04 0.18 0.13 -0.04 2.15 2.47 1jk7A1 GLN 185 HB3 0.03 -0.02 -0.03 -0.04 2.02 1.97 1jk7A1 GLN 185 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 1jk7A1 GLN 185 HG3 0.04 -0.07 0.05 -0.04 2.39 2.37 1jk7A1 GLN 185 HE21 0.01 0.45 0.19 -0.04 6.97 7.58 1jk7A1 GLN 185 HE22 0.02 -0.04 0.05 -0.04 7.69 7.67 1jk7A1 ILE 186 H 0.05 0.28 -0.29 -0.55 8.25 7.74 1jk7A1 ILE 186 HA 0.05 0.05 0.51 -0.75 4.18 4.03 1jk7A1 ILE 186 HB 0.09 0.13 0.12 -0.04 1.89 2.19 1jk7A1 ILE 186 HG12 0.09 -0.04 -0.08 -0.04 1.49 1.42 1jk7A1 ILE 186 HG13 0.08 -0.06 -0.01 -0.04 1.21 1.17 1jk7A1 ILE 186 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 1jk7A1 ILE 186 HD13 0.24 0.00 -0.08 -0.04 0.88 1.00 1jk7A1 ARG 187 H 0.05 0.36 -0.00 -0.55 8.46 8.32 1jk7A1 ARG 187 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 1jk7A1 ARG 187 HB2 0.04 0.01 0.12 -0.04 1.90 2.02 1jk7A1 ARG 187 HB3 0.03 0.02 0.05 -0.04 1.80 1.87 1jk7A1 ARG 187 HG2 0.04 -0.01 0.05 -0.04 1.67 1.71 1jk7A1 ARG 187 HG3 0.05 0.03 -0.03 -0.04 1.67 1.67 1jk7A1 ARG 187 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 1jk7A1 ARG 187 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 1jk7A1 ARG 188 H 0.03 0.32 -0.45 -0.55 8.46 7.81 1jk7A1 ARG 188 HA 0.03 0.11 0.49 -0.75 4.34 4.21 1jk7A1 ARG 188 HB2 0.03 0.03 0.03 -0.04 1.90 1.95 1jk7A1 ARG 188 HB3 0.02 -0.08 0.10 -0.04 1.80 1.81 1jk7A1 ARG 188 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 1jk7A1 ARG 188 HG3 0.03 0.25 0.03 -0.04 1.67 1.94 1jk7A1 ARG 188 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 1jk7A1 ARG 188 HD3 0.02 -0.05 -0.04 -0.04 3.22 3.12 1jk7A1 ILE 189 H 0.03 0.43 -0.46 -0.55 8.25 7.70 1jk7A1 ILE 189 HA 0.03 -0.10 0.50 -0.75 4.18 3.86 1jk7A1 ILE 189 HB 0.03 0.14 0.14 -0.04 1.89 2.16 1jk7A1 ILE 189 HG12 0.03 -0.13 0.06 -0.04 1.49 1.41 1jk7A1 ILE 189 HG13 0.04 0.20 0.18 -0.04 1.21 1.58 1jk7A1 ILE 189 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 1jk7A1 ILE 189 HD13 0.04 -0.05 0.01 -0.04 0.88 0.84 1jk7A1 MET 190 H 0.03 -0.00 0.22 -0.55 8.47 8.16 1jk7A1 MET 190 HA 0.03 0.18 0.71 -0.75 4.52 4.69 1jk7A1 MET 190 HB2 0.02 -0.09 0.11 -0.04 2.15 2.15 1jk7A1 MET 190 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1jk7A1 MET 190 HG2 0.02 0.04 0.00 -0.04 2.63 2.66 1jk7A1 MET 190 HG3 0.02 0.10 0.08 -0.04 2.56 2.73 1jk7A1 MET 190 HE3 0.02 -0.02 0.05 -0.04 2.10 2.11 1jk7A1 ARG 191 H 0.03 0.23 0.22 -0.55 8.46 8.39 1jk7A1 ARG 191 HA 0.03 0.08 0.57 -0.75 4.34 4.27 1jk7A1 ARG 191 HB2 0.05 0.01 0.08 -0.04 1.90 1.99 1jk7A1 ARG 191 HB3 0.05 0.00 0.11 -0.04 1.80 1.92 1jk7A1 ARG 191 HG2 0.03 0.06 -0.06 -0.04 1.67 1.65 1jk7A1 ARG 191 HG3 0.03 -0.05 -0.38 -0.04 1.67 1.24 1jk7A1 ARG 191 HD2 0.05 0.10 -0.11 -0.04 3.22 3.22 1jk7A1 ARG 191 HD3 0.02 0.01 -0.17 -0.04 3.22 3.04 1jk7A1 PRO 192 HA 0.04 0.31 0.33 -0.51 4.44 4.61 1jk7A1 PRO 192 HB2 0.02 -0.08 -0.05 -0.04 2.28 2.13 1jk7A1 PRO 192 HB3 0.03 0.04 -0.01 -0.04 2.02 2.03 1jk7A1 PRO 192 HG2 0.02 -0.05 0.06 -0.04 2.03 2.02 1jk7A1 PRO 192 HG3 0.03 0.09 0.02 -0.04 2.03 2.13 1jk7A1 PRO 192 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 1jk7A1 PRO 192 HD3 0.03 0.18 0.48 -0.04 3.65 4.29 1jk7A1 THR 193 H 0.03 0.56 0.30 -0.55 8.28 8.63 1jk7A1 THR 193 HA 0.03 -0.01 0.72 -0.75 4.39 4.37 1jk7A1 THR 193 HB 0.03 0.28 0.03 -0.04 4.32 4.63 1jk7A1 THR 193 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 1jk7A1 ASP 194 H 0.03 0.07 0.17 -0.55 8.40 8.12 1jk7A1 ASP 194 HA 0.05 0.10 0.70 -0.75 4.63 4.73 1jk7A1 ASP 194 HB2 0.05 -0.12 0.13 -0.04 2.71 2.73 1jk7A1 ASP 194 HB3 0.04 0.03 0.08 -0.04 2.70 2.80 1jk7A1 VAL 195 H 0.08 0.05 0.01 -0.55 8.24 7.82 1jk7A1 VAL 195 HA 0.06 0.28 0.94 -0.75 4.13 4.65 1jk7A1 VAL 195 HB 0.14 -0.07 0.14 -0.04 2.12 2.28 1jk7A1 VAL 195 HG13 0.11 0.01 -0.10 -0.04 0.97 0.95 1jk7A1 VAL 195 HG23 0.07 0.03 -0.22 -0.04 0.95 0.80 1jk7A1 PRO 196 HA 0.03 0.04 0.42 -0.51 4.44 4.42 1jk7A1 PRO 196 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 1jk7A1 PRO 196 HB3 0.03 -0.02 0.04 -0.04 2.02 2.03 1jk7A1 PRO 196 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 1jk7A1 PRO 196 HG3 0.03 0.07 0.02 -0.04 2.03 2.11 1jk7A1 PRO 196 HD2 0.04 0.23 0.11 -0.04 3.68 4.01 1jk7A1 PRO 196 HD3 0.04 0.04 -0.45 -0.04 3.65 3.24 1jk7A1 ASP 197 H 0.03 0.13 -0.14 -0.55 8.40 7.88 1jk7A1 ASP 197 HA -0.00 0.23 1.11 -0.75 4.63 5.21 1jk7A1 ASP 197 HB2 0.01 0.01 0.01 -0.04 2.71 2.71 1jk7A1 ASP 197 HB3 0.00 -0.01 0.11 -0.04 2.70 2.77 1jk7A1 GLN 198 H -0.02 0.11 0.16 -0.55 8.47 8.17 1jk7A1 GLN 198 HA -0.03 0.06 0.46 -0.75 4.36 4.09 1jk7A1 GLN 198 HB2 -0.04 -0.06 0.13 -0.04 2.15 2.14 1jk7A1 GLN 198 HB3 -0.06 0.06 0.13 -0.04 2.02 2.11 1jk7A1 GLN 198 HG2 -0.01 -0.00 0.08 -0.04 2.40 2.42 1jk7A1 GLN 198 HG3 0.01 -0.00 -0.27 -0.04 2.39 2.08 1jk7A1 GLN 198 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1jk7A1 GLN 198 HE22 -0.01 0.01 0.02 -0.04 7.69 7.66 1jk7A1 GLY 199 H 0.04 0.13 0.18 -0.55 8.43 8.24 1jk7A1 GLY 199 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 1jk7A1 GLY 199 HA3 0.02 0.29 0.92 -0.51 4.01 4.73 1jk7A1 LEU 200 H 0.02 0.24 0.10 -0.55 8.37 8.18 1jk7A1 LEU 200 HA 0.03 -0.02 0.31 -0.75 4.35 3.91 1jk7A1 LEU 200 HB2 0.01 0.01 0.04 -0.04 1.64 1.66 1jk7A1 LEU 200 HB3 0.03 0.03 0.12 -0.04 1.64 1.77 1jk7A1 LEU 200 HG 0.04 0.08 -0.37 -0.04 1.64 1.36 1jk7A1 LEU 200 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.77 1jk7A1 LEU 200 HD23 0.03 0.03 -0.17 -0.04 0.89 0.74 1jk7A1 LEU 201 H 0.04 0.17 -0.07 -0.55 8.37 7.97 1jk7A1 LEU 201 HA 0.05 0.12 0.38 -0.75 4.35 4.15 1jk7A1 LEU 201 HB2 0.04 0.05 0.08 -0.04 1.64 1.77 1jk7A1 LEU 201 HB3 0.05 -0.03 0.01 -0.04 1.64 1.63 1jk7A1 LEU 201 HG 0.06 -0.04 -0.23 -0.04 1.64 1.39 1jk7A1 LEU 201 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1jk7A1 LEU 201 HD23 0.04 0.04 -0.06 -0.04 0.89 0.87 1jk7A1 CYS 202 H 0.08 0.09 -0.40 -0.55 8.50 7.72 1jk7A1 CYS 202 HA 0.23 0.09 0.37 -0.75 4.58 4.51 1jk7A1 CYS 202 HB2 0.06 0.28 0.06 -0.04 2.97 3.34 1jk7A1 CYS 202 HB3 0.06 -0.04 0.13 -0.04 2.97 3.08 1jk7A1 ASP 203 H 0.11 0.59 -0.05 -0.55 8.40 8.50 1jk7A1 ASP 203 HA 0.21 -0.09 0.44 -0.75 4.63 4.44 1jk7A1 ASP 203 HB2 0.09 0.09 0.08 -0.04 2.71 2.94 1jk7A1 ASP 203 HB3 0.18 0.21 0.01 -0.04 2.70 3.06 1jk7A1 LEU 204 H 0.09 0.55 -0.11 -0.55 8.37 8.36 1jk7A1 LEU 204 HA 0.05 0.32 0.50 -0.75 4.35 4.47 1jk7A1 LEU 204 HB2 0.05 0.09 0.14 -0.04 1.64 1.89 1jk7A1 LEU 204 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1jk7A1 LEU 204 HG 0.05 -0.03 -0.01 -0.04 1.64 1.61 1jk7A1 LEU 204 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.81 1jk7A1 LEU 204 HD23 0.11 0.06 -0.03 -0.04 0.89 0.99 1jk7A1 LEU 205 H 0.10 0.36 -0.42 -0.55 8.37 7.87 1jk7A1 LEU 205 HA -0.09 0.05 0.82 -0.75 4.35 4.38 1jk7A1 LEU 205 HB2 0.08 0.16 0.11 -0.04 1.64 1.95 1jk7A1 LEU 205 HB3 -0.34 -0.14 -0.05 -0.04 1.64 1.07 1jk7A1 LEU 205 HG -0.21 -0.11 -0.39 -0.04 1.64 0.88 1jk7A1 LEU 205 HD13 -0.05 0.03 -0.11 -0.04 0.93 0.75 1jk7A1 LEU 205 HD23 0.01 0.02 -0.12 -0.04 0.89 0.75 1jk7A1 TRP 206 H 0.22 0.21 -0.05 -0.55 7.97 7.81 1jk7A1 TRP 206 HA -0.23 0.22 1.15 -0.75 4.62 5.01 1jk7A1 TRP 206 HB2 0.03 0.02 -0.04 -0.04 3.23 3.20 1jk7A1 TRP 206 HB3 0.09 -0.04 -0.12 -0.04 3.23 3.12 1jk7A1 TRP 206 HD1 0.00 0.18 -0.01 -0.04 7.22 7.34 1jk7A1 TRP 206 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 1jk7A1 TRP 206 HE3 0.20 0.02 -0.01 -0.04 7.59 7.76 1jk7A1 TRP 206 HZ2 0.02 -0.03 -0.04 -0.04 7.44 7.35 1jk7A1 TRP 206 HZ3 0.08 0.01 -0.01 -0.04 7.13 7.16 1jk7A1 TRP 206 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.14 1jk7A1 SER 207 H 0.24 0.55 0.22 -0.55 8.46 8.92 1jk7A1 SER 207 HA 0.32 0.09 0.45 -0.75 4.49 4.59 1jk7A1 SER 207 HB2 0.56 -0.00 0.01 -0.04 3.95 4.48 1jk7A1 SER 207 HB3 0.35 -0.17 0.15 -0.04 3.93 4.22 1jk7A1 ASP 208 H 0.23 0.34 0.34 -0.55 8.40 8.76 1jk7A1 ASP 208 HA 0.02 0.32 0.84 -0.75 4.63 5.05 1jk7A1 ASP 208 HB2 -0.00 -0.15 0.03 -0.04 2.71 2.55 1jk7A1 ASP 208 HB3 -0.15 0.09 0.04 -0.04 2.70 2.64 1jk7A1 PRO 209 HA -1.37 0.20 0.67 -0.51 4.44 3.43 1jk7A1 PRO 209 HB2 -0.36 -0.08 -0.04 -0.04 2.28 1.76 1jk7A1 PRO 209 HB3 -0.61 0.05 0.01 -0.04 2.02 1.42 1jk7A1 PRO 209 HG2 -0.93 -0.03 0.02 -0.04 2.03 1.04 1jk7A1 PRO 209 HG3 -0.83 0.07 -0.03 -0.04 2.03 1.20 1jk7A1 PRO 209 HD2 -0.39 0.11 0.22 -0.04 3.68 3.58 1jk7A1 PRO 209 HD3 -0.29 0.26 0.10 -0.04 3.65 3.68 1jk7A1 ASP 210 H -0.31 0.69 0.25 -0.55 8.40 8.48 1jk7A1 ASP 210 HA -0.08 0.15 0.84 -0.75 4.63 4.79 1jk7A1 ASP 210 HB2 -0.08 0.09 -0.22 -0.04 2.71 2.47 1jk7A1 ASP 210 HB3 -0.07 -0.02 -0.12 -0.04 2.70 2.45 1jk7A1 LYS 211 H 0.02 0.19 0.13 -0.55 8.42 8.21 1jk7A1 LYS 211 HA 0.02 0.07 0.54 -0.75 4.32 4.20 1jk7A1 LYS 211 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 1jk7A1 LYS 211 HB3 0.02 0.04 0.07 -0.04 1.79 1.87 1jk7A1 LYS 211 HG2 0.10 -0.05 0.04 -0.04 1.46 1.50 1jk7A1 LYS 211 HG3 0.13 -0.01 0.07 -0.04 1.46 1.60 1jk7A1 LYS 211 HD2 0.04 0.01 0.04 -0.04 1.69 1.73 1jk7A1 LYS 211 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1jk7A1 LYS 211 HE2 0.18 0.03 0.01 -0.04 2.99 3.17 1jk7A1 LYS 211 HE3 -0.04 0.03 0.02 -0.04 2.99 2.95 1jk7A1 ASP 212 H -0.00 0.03 -0.06 -0.55 8.40 7.82 1jk7A1 ASP 212 HA -0.00 0.15 0.45 -0.75 4.63 4.47 1jk7A1 ASP 212 HB2 0.01 -0.02 0.00 -0.04 2.71 2.66 1jk7A1 ASP 212 HB3 0.01 0.04 0.05 -0.04 2.70 2.75 1jk7A1 VAL 213 H -0.02 0.13 -0.38 -0.55 8.24 7.43 1jk7A1 VAL 213 HA -0.00 0.22 0.91 -0.75 4.13 4.50 1jk7A1 VAL 213 HB 0.00 -0.01 -0.22 -0.04 2.12 1.85 1jk7A1 VAL 213 HG13 -0.00 0.03 -0.52 -0.04 0.97 0.43 1jk7A1 VAL 213 HG23 0.03 0.01 -0.19 -0.04 0.95 0.76 1jk7A1 LEU 214 H -0.02 0.17 0.12 -0.55 8.37 8.09 1jk7A1 LEU 214 HA -0.05 0.03 0.75 -0.75 4.35 4.32 1jk7A1 LEU 214 HB2 -0.03 0.03 0.13 -0.04 1.64 1.74 1jk7A1 LEU 214 HB3 -0.04 -0.03 0.02 -0.04 1.64 1.55 1jk7A1 LEU 214 HG -0.02 0.07 -0.01 -0.04 1.64 1.64 1jk7A1 LEU 214 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1jk7A1 LEU 214 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.87 1jk7A1 GLY 215 H -0.05 0.05 -0.06 -0.55 8.43 7.82 1jk7A1 GLY 215 HA2 -0.30 0.15 0.75 -0.51 4.01 4.09 1jk7A1 GLY 215 HA3 -0.10 0.05 0.37 -0.51 4.01 3.83 1jk7A1 TRP 216 H 0.11 0.16 0.14 -0.55 7.97 7.84 1jk7A1 TRP 216 HA 0.07 0.32 0.99 -0.75 4.62 5.25 1jk7A1 TRP 216 HB2 -0.04 -0.03 0.12 -0.04 3.23 3.24 1jk7A1 TRP 216 HB3 -0.07 0.08 0.04 -0.04 3.23 3.23 1jk7A1 TRP 216 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.14 1jk7A1 TRP 216 HE1 -0.05 0.07 -0.04 -0.04 10.20 10.14 1jk7A1 TRP 216 HE3 0.06 0.19 -0.04 -0.04 7.59 7.76 1jk7A1 TRP 216 HZ2 -0.09 0.14 -0.25 -0.04 7.44 7.21 1jk7A1 TRP 216 HZ3 0.09 0.10 -0.41 -0.04 7.13 6.87 1jk7A1 TRP 216 HH2 -0.19 -0.06 -0.61 -0.04 7.19 6.29 1jk7A1 GLY 217 H 0.33 0.65 0.24 -0.55 8.43 9.11 1jk7A1 GLY 217 HA2 0.16 0.21 0.87 -0.51 4.01 4.74 1jk7A1 GLY 217 HA3 0.13 -0.01 0.20 -0.51 4.01 3.82 1jk7A1 GLU 218 H 0.11 0.14 0.11 -0.55 8.60 8.41 1jk7A1 GLU 218 HA 0.14 0.15 0.67 -0.75 4.29 4.48 1jk7A1 GLU 218 HB2 0.06 -0.02 0.08 -0.04 2.09 2.17 1jk7A1 GLU 218 HB3 0.05 0.08 -0.05 -0.04 1.99 2.02 1jk7A1 GLU 218 HG2 0.09 0.06 -0.04 -0.04 2.34 2.41 1jk7A1 GLU 218 HG3 0.10 -0.07 -0.03 -0.04 2.34 2.30 1jk7A1 ASN 219 H 0.03 0.28 0.10 -0.55 8.53 8.40 1jk7A1 ASN 219 HA 0.05 0.13 0.74 -0.75 4.76 4.92 1jk7A1 ASN 219 HB2 0.09 -0.10 -0.31 -0.04 2.88 2.52 1jk7A1 ASN 219 HB3 -0.02 0.16 -0.09 -0.04 2.79 2.81 1jk7A1 ASN 219 HD21 0.19 0.13 -0.04 -0.04 7.03 7.26 1jk7A1 ASN 219 HD22 0.18 0.23 -0.12 -0.04 7.74 7.99 1jk7A1 ASP 220 H 0.02 0.21 0.11 -0.55 8.40 8.19 1jk7A1 ASP 220 HA 0.01 0.10 0.33 -0.75 4.63 4.31 1jk7A1 ASP 220 HB2 0.02 0.01 0.04 -0.04 2.71 2.74 1jk7A1 ASP 220 HB3 0.01 0.04 0.06 -0.04 2.70 2.78 1jk7A1 ARG 221 H 0.03 0.05 -0.45 -0.55 8.46 7.54 1jk7A1 ARG 221 HA 0.05 0.09 0.42 -0.75 4.34 4.14 1jk7A1 ARG 221 HB2 0.08 0.06 0.00 -0.04 1.90 2.00 1jk7A1 ARG 221 HB3 0.14 0.01 0.03 -0.04 1.80 1.93 1jk7A1 ARG 221 HG2 0.13 -0.00 0.00 -0.04 1.67 1.77 1jk7A1 ARG 221 HG3 0.10 -0.10 -0.01 -0.04 1.67 1.62 1jk7A1 ARG 221 HD2 0.46 0.13 -0.01 -0.04 3.22 3.77 1jk7A1 ARG 221 HD3 0.62 -0.04 0.01 -0.04 3.22 3.76 1jk7A1 GLY 222 H -0.05 0.37 -0.35 -0.55 8.43 7.85 1jk7A1 GLY 222 HA2 -0.08 0.01 0.24 -0.51 4.01 3.67 1jk7A1 GLY 222 HA3 -0.09 0.15 0.66 -0.51 4.01 4.22 1jk7A1 VAL 223 H -0.17 0.14 -0.17 -0.55 8.24 7.48 1jk7A1 VAL 223 HA -0.30 0.13 0.68 -0.75 4.13 3.88 1jk7A1 VAL 223 HB -0.55 0.10 -0.20 -0.04 2.12 1.43 1jk7A1 VAL 223 HG13 -1.06 0.01 -0.23 -0.04 0.97 -0.35 1jk7A1 VAL 223 HG23 -0.61 -0.01 -0.08 -0.04 0.95 0.22 1jk7A1 SER 224 H -0.36 0.07 0.09 -0.55 8.46 7.71 1jk7A1 SER 224 HA -0.46 -0.04 0.30 -0.75 4.49 3.53 1jk7A1 SER 224 HB2 0.03 -0.01 -0.26 -0.04 3.95 3.68 1jk7A1 SER 224 HB3 0.10 0.27 -0.14 -0.04 3.93 4.11 1jk7A1 PHE 225 H 0.25 0.18 0.20 -0.55 8.34 8.42 1jk7A1 PHE 225 HA 0.12 0.12 0.83 -0.75 4.62 4.94 1jk7A1 PHE 225 HB2 0.37 -0.00 -0.05 -0.04 3.15 3.42 1jk7A1 PHE 225 HB3 0.28 0.16 0.24 -0.04 3.06 3.70 1jk7A1 PHE 225 HD2 0.02 0.04 -0.03 -0.04 7.28 7.26 1jk7A1 PHE 225 HE2 -0.09 -0.03 -0.05 -0.04 7.38 7.17 1jk7A1 PHE 225 HZ -0.11 -0.01 -0.05 -0.04 7.32 7.11 1jk7A1 THR 226 H 0.42 0.46 0.15 -0.55 8.28 8.76 1jk7A1 THR 226 HA 0.17 0.39 0.96 -0.75 4.39 5.15 1jk7A1 THR 226 HB -0.04 0.05 -0.14 -0.04 4.32 4.15 1jk7A1 THR 226 HG23 0.06 -0.01 -0.32 -0.04 1.22 0.91 1jk7A1 PHE 227 H -0.46 0.48 0.29 -0.55 8.34 8.09 1jk7A1 PHE 227 HA -0.36 0.28 0.96 -0.75 4.62 4.74 1jk7A1 PHE 227 HB2 -0.66 0.02 -0.04 -0.04 3.15 2.43 1jk7A1 PHE 227 HB3 -0.61 0.00 -0.21 -0.04 3.06 2.19 1jk7A1 PHE 227 HD2 0.00 0.05 -0.28 -0.04 7.28 7.01 1jk7A1 PHE 227 HE2 0.00 0.09 -0.33 -0.04 7.38 7.11 1jk7A1 PHE 227 HZ -0.04 0.20 -0.12 -0.04 7.32 7.33 1jk7A1 GLY 228 H -0.25 0.47 0.07 -0.55 8.43 8.17 1jk7A1 GLY 228 HA2 -0.11 0.24 0.89 -0.51 4.01 4.52 1jk7A1 GLY 228 HA3 -0.10 0.13 0.33 -0.51 4.01 3.86 1jk7A1 ALA 229 H -0.03 0.23 0.28 -0.55 8.40 8.33 1jk7A1 ALA 229 HA 0.04 0.08 0.41 -0.75 4.34 4.12 1jk7A1 ALA 229 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1jk7A1 GLU 230 H -0.05 0.20 0.01 -0.55 8.60 8.21 1jk7A1 GLU 230 HA -0.02 0.10 0.49 -0.75 4.29 4.09 1jk7A1 GLU 230 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.03 1jk7A1 GLU 230 HB3 -0.08 0.07 -0.04 -0.04 1.99 1.90 1jk7A1 GLU 230 HG2 -0.04 0.02 -0.16 -0.04 2.34 2.12 1jk7A1 GLU 230 HG3 -0.03 0.03 0.04 -0.04 2.34 2.33 1jk7A1 VAL 231 H -0.16 0.34 -0.07 -0.55 8.24 7.81 1jk7A1 VAL 231 HA -0.12 0.04 0.36 -0.75 4.13 3.65 1jk7A1 VAL 231 HB -0.32 0.16 0.10 -0.04 2.12 2.02 1jk7A1 VAL 231 HG13 -0.50 0.00 -0.24 -0.04 0.97 0.19 1jk7A1 VAL 231 HG23 -1.00 0.01 -0.00 -0.04 0.95 -0.09 1jk7A1 VAL 232 H 0.02 0.41 -0.18 -0.55 8.24 7.94 1jk7A1 VAL 232 HA 0.07 0.01 0.31 -0.75 4.13 3.77 1jk7A1 VAL 232 HB 0.11 0.07 0.08 -0.04 2.12 2.34 1jk7A1 VAL 232 HG13 0.17 0.00 -0.19 -0.04 0.97 0.92 1jk7A1 VAL 232 HG23 0.25 0.03 -0.12 -0.04 0.95 1.07 1jk7A1 ALA 233 H 0.06 0.53 -0.15 -0.55 8.40 8.29 1jk7A1 ALA 233 HA 0.19 0.06 0.40 -0.75 4.34 4.24 1jk7A1 ALA 233 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1jk7A1 LYS 234 H 0.04 0.56 -0.12 -0.55 8.42 8.35 1jk7A1 LYS 234 HA 0.02 -0.00 0.40 -0.75 4.32 3.98 1jk7A1 LYS 234 HB2 0.06 0.12 0.15 -0.04 1.87 2.15 1jk7A1 LYS 234 HB3 0.05 -0.03 0.00 -0.04 1.79 1.77 1jk7A1 LYS 234 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1jk7A1 LYS 234 HG3 -0.01 0.15 0.07 -0.04 1.46 1.63 1jk7A1 LYS 234 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1jk7A1 LYS 234 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 1jk7A1 LYS 234 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1jk7A1 LYS 234 HE3 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1jk7A1 PHE 235 H 0.21 0.46 -0.24 -0.55 8.34 8.22 1jk7A1 PHE 235 HA 0.09 0.01 0.38 -0.75 4.62 4.35 1jk7A1 PHE 235 HB2 -0.04 -0.02 0.05 -0.04 3.15 3.10 1jk7A1 PHE 235 HB3 -0.02 0.14 0.15 -0.04 3.06 3.28 1jk7A1 PHE 235 HD2 -0.07 0.05 -0.14 -0.04 7.28 7.08 1jk7A1 PHE 235 HE2 -0.51 -0.02 -0.18 -0.04 7.38 6.62 1jk7A1 PHE 235 HZ -1.88 -0.00 -0.16 -0.04 7.32 5.24 1jk7A1 LEU 236 H 0.21 0.67 -0.03 -0.55 8.37 8.67 1jk7A1 LEU 236 HA -0.16 -0.04 0.27 -0.75 4.35 3.67 1jk7A1 LEU 236 HB2 0.13 0.02 0.10 -0.04 1.64 1.86 1jk7A1 LEU 236 HB3 -0.03 0.25 -0.08 -0.04 1.64 1.74 1jk7A1 LEU 236 HG 0.24 0.08 -0.04 -0.04 1.64 1.87 1jk7A1 LEU 236 HD13 0.12 0.03 -0.15 -0.04 0.93 0.89 1jk7A1 LEU 236 HD23 0.16 -0.05 -0.34 -0.04 0.89 0.62 1jk7A1 HIS 237 H 0.24 0.54 -0.16 -0.55 8.41 8.48 1jk7A1 HIS 237 HA -0.05 0.07 0.52 -0.75 4.63 4.42 1jk7A1 HIS 237 HB2 -0.03 0.08 0.15 -0.04 3.26 3.42 1jk7A1 HIS 237 HB3 -0.04 -0.06 0.03 -0.04 3.20 3.08 1jk7A1 HIS 237 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.89 1jk7A1 HIS 237 HE1 0.01 -0.03 0.03 -0.04 7.75 7.71 1jk7A1 LYS 238 H -0.04 0.56 -0.08 -0.55 8.42 8.31 1jk7A1 LYS 238 HA -0.15 -0.01 0.43 -0.75 4.32 3.83 1jk7A1 LYS 238 HB2 -0.13 0.00 0.17 -0.04 1.87 1.87 1jk7A1 LYS 238 HB3 -0.39 0.08 0.15 -0.04 1.79 1.59 1jk7A1 LYS 238 HG2 -0.76 -0.02 -0.11 -0.04 1.46 0.53 1jk7A1 LYS 238 HG3 -0.24 -0.07 0.11 -0.04 1.46 1.22 1jk7A1 LYS 238 HD2 -0.08 -0.07 0.04 -0.04 1.69 1.54 1jk7A1 LYS 238 HD3 -0.12 0.05 0.04 -0.04 1.68 1.62 1jk7A1 LYS 238 HE2 -0.13 -0.02 0.09 -0.04 2.99 2.89 1jk7A1 LYS 238 HE3 -0.10 -0.08 0.04 -0.04 2.99 2.82 1jk7A1 HIS 239 H -0.25 0.42 -0.30 -0.55 8.41 7.74 1jk7A1 HIS 239 HA -0.14 0.14 0.86 -0.75 4.63 4.74 1jk7A1 HIS 239 HB2 -0.51 0.06 -0.02 -0.04 3.26 2.75 1jk7A1 HIS 239 HB3 -0.22 -0.06 0.09 -0.04 3.20 2.97 1jk7A1 HIS 239 HD2 -0.10 -0.09 0.00 -0.04 6.97 6.74 1jk7A1 HIS 239 HE1 -0.04 0.02 -0.17 -0.04 7.75 7.52 1jk7A1 ASP 240 H -0.12 0.31 -0.42 -0.55 8.40 7.62 1jk7A1 ASP 240 HA -0.11 0.02 0.39 -0.75 4.63 4.17 1jk7A1 ASP 240 HB2 -0.06 -0.03 -0.01 -0.04 2.71 2.56 1jk7A1 ASP 240 HB3 -0.04 0.07 -0.02 -0.04 2.70 2.66 1jk7A1 LEU 241 H -0.12 0.66 0.09 -0.55 8.37 8.46 1jk7A1 LEU 241 HA -0.02 0.25 0.95 -0.75 4.35 4.77 1jk7A1 LEU 241 HB2 -0.07 -0.10 -0.05 -0.04 1.64 1.38 1jk7A1 LEU 241 HB3 0.05 -0.01 0.01 -0.04 1.64 1.66 1jk7A1 LEU 241 HG -0.09 0.20 -0.42 -0.04 1.64 1.29 1jk7A1 LEU 241 HD13 -0.23 -0.05 -0.17 -0.04 0.93 0.45 1jk7A1 LEU 241 HD23 0.05 0.04 -0.35 -0.04 0.89 0.58 1jk7A1 ASP 242 H 0.02 0.62 0.41 -0.55 8.40 8.90 1jk7A1 ASP 242 HA -0.02 0.18 1.03 -0.75 4.63 5.08 1jk7A1 ASP 242 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 1jk7A1 ASP 242 HB3 0.02 -0.04 0.06 -0.04 2.70 2.69 1jk7A1 LEU 243 H 0.09 0.37 0.33 -0.55 8.37 8.62 1jk7A1 LEU 243 HA 0.15 0.30 0.77 -0.75 4.35 4.82 1jk7A1 LEU 243 HB2 0.12 0.10 -0.30 -0.04 1.64 1.52 1jk7A1 LEU 243 HB3 0.11 -0.09 -0.10 -0.04 1.64 1.52 1jk7A1 LEU 243 HG 0.17 0.05 -0.43 -0.04 1.64 1.39 1jk7A1 LEU 243 HD13 0.27 0.03 -0.28 -0.04 0.93 0.91 1jk7A1 LEU 243 HD23 0.17 -0.03 -0.20 -0.04 0.89 0.78 1jk7A1 ILE 244 H 0.20 0.55 0.35 -0.55 8.25 8.80 1jk7A1 ILE 244 HA 0.28 0.26 1.03 -0.75 4.18 4.99 1jk7A1 ILE 244 HB 0.20 -0.06 0.16 -0.04 1.89 2.15 1jk7A1 ILE 244 HG12 0.34 0.03 -0.06 -0.04 1.49 1.76 1jk7A1 ILE 244 HG13 0.27 0.03 -0.15 -0.04 1.21 1.32 1jk7A1 ILE 244 HG23 0.19 -0.01 -0.25 -0.04 0.93 0.83 1jk7A1 ILE 244 HD13 -0.02 -0.03 -0.11 -0.04 0.88 0.68 1jk7A1 CYS 245 H 0.11 0.87 0.29 -0.55 8.50 9.22 1jk7A1 CYS 245 HA 0.09 0.20 1.00 -0.75 4.58 5.12 1jk7A1 CYS 245 HB2 0.06 -0.05 -0.16 -0.04 2.97 2.78 1jk7A1 CYS 245 HB3 0.01 -0.03 0.01 -0.04 2.97 2.92 1jk7A1 ARG 246 H 0.04 0.59 0.37 -0.55 8.46 8.91 1jk7A1 ARG 246 HA -0.04 0.36 0.92 -0.75 4.34 4.83 1jk7A1 ARG 246 HB2 -0.05 0.21 0.03 -0.04 1.90 2.05 1jk7A1 ARG 246 HB3 0.02 -0.09 -0.25 -0.04 1.80 1.44 1jk7A1 ARG 246 HG2 0.11 -0.06 -0.12 -0.04 1.67 1.55 1jk7A1 ARG 246 HG3 0.07 -0.05 -0.09 -0.04 1.67 1.55 1jk7A1 ARG 246 HD2 -0.07 -0.20 -0.11 -0.04 3.22 2.80 1jk7A1 ARG 246 HD3 -0.04 -0.05 -0.22 -0.04 3.22 2.88 1jk7A1 ALA 247 H -0.18 0.62 0.31 -0.55 8.40 8.61 1jk7A1 ALA 247 HA -0.02 0.08 1.02 -0.75 4.34 4.67 1jk7A1 ALA 247 HB3 -0.10 -0.04 0.25 -0.04 1.41 1.48 1jk7A1 HIS 248 H -0.16 0.00 0.19 -0.55 8.41 7.89 1jk7A1 HIS 248 HA -0.16 -0.13 0.44 -0.75 4.63 4.02 1jk7A1 HIS 248 HB2 -0.80 0.12 -0.28 -0.04 3.26 2.27 1jk7A1 HIS 248 HB3 -0.25 0.32 0.04 -0.04 3.20 3.26 1jk7A1 HIS 248 HD2 -0.02 0.18 -0.16 -0.04 6.97 6.93 1jk7A1 HIS 248 HE1 -0.47 -0.12 0.09 -0.04 7.75 7.20 1jk7A1 GLN 249 H -0.06 0.53 -0.35 -0.55 8.47 8.04 1jk7A1 GLN 249 HA -0.27 0.14 1.04 -0.75 4.36 4.51 1jk7A1 GLN 249 HB2 -0.17 0.06 0.05 -0.04 2.15 2.05 1jk7A1 GLN 249 HB3 -0.17 0.01 -0.15 -0.04 2.02 1.67 1jk7A1 GLN 249 HG2 -0.21 -0.03 -0.01 -0.04 2.40 2.11 1jk7A1 GLN 249 HG3 -0.19 0.08 -0.10 -0.04 2.39 2.15 1jk7A1 GLN 249 HE21 -0.15 -0.01 0.01 -0.04 6.97 6.77 1jk7A1 GLN 249 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 1jk7A1 VAL 250 H -0.51 0.14 0.09 -0.55 8.24 7.42 1jk7A1 VAL 250 HA -1.90 0.05 0.39 -0.75 4.13 1.92 1jk7A1 VAL 250 HB -0.63 -0.01 0.08 -0.04 2.12 1.53 1jk7A1 VAL 250 HG13 -0.97 0.00 -0.14 -0.04 0.97 -0.18 1jk7A1 VAL 250 HG23 -1.26 0.01 0.01 -0.04 0.95 -0.32 1jk7A1 VAL 251 H -0.35 0.25 0.13 -0.55 8.24 7.71 1jk7A1 VAL 251 HA -0.09 0.17 0.84 -0.75 4.13 4.30 1jk7A1 VAL 251 HB -0.08 -0.06 -0.19 -0.04 2.12 1.75 1jk7A1 VAL 251 HG13 0.06 0.05 -0.31 -0.04 0.97 0.73 1jk7A1 VAL 251 HG23 -0.00 -0.02 -0.31 -0.04 0.95 0.57 1jk7A1 GLU 252 H -0.04 0.20 0.09 -0.55 8.60 8.30 1jk7A1 GLU 252 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1jk7A1 GLU 252 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1jk7A1 GLU 252 HB3 -0.05 0.00 0.11 -0.04 1.99 2.01 1jk7A1 GLU 252 HG2 -0.02 0.05 -0.22 -0.04 2.34 2.12 1jk7A1 GLU 252 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1jk7A1 ASP 253 H -0.11 0.09 -0.24 -0.55 8.40 7.59 1jk7A1 ASP 253 HA -0.02 0.21 0.89 -0.75 4.63 4.96 1jk7A1 ASP 253 HB2 -0.31 0.13 0.10 -0.04 2.71 2.59 1jk7A1 ASP 253 HB3 -0.17 0.03 0.17 -0.04 2.70 2.69 1jk7A1 GLY 254 H 0.01 0.43 -0.31 -0.55 8.43 8.01 1jk7A1 GLY 254 HA2 0.14 0.21 0.36 -0.51 4.01 4.21 1jk7A1 GLY 254 HA3 0.13 0.10 0.18 -0.51 4.01 3.92 1jk7A1 TYR 255 H -0.12 0.24 -0.69 -0.55 8.29 7.18 1jk7A1 TYR 255 HA -0.10 0.42 0.81 -0.75 4.56 4.93 1jk7A1 TYR 255 HB2 -0.41 0.03 -0.01 -0.04 3.06 2.64 1jk7A1 TYR 255 HB3 -0.13 -0.00 -0.25 -0.04 2.98 2.55 1jk7A1 TYR 255 HD2 -0.75 0.05 -0.20 -0.04 7.15 6.21 1jk7A1 TYR 255 HE2 -0.29 0.01 -0.08 -0.04 6.85 6.45 1jk7A1 GLU 256 H -0.14 0.51 0.24 -0.55 8.60 8.67 1jk7A1 GLU 256 HA -0.48 0.06 0.58 -0.75 4.29 3.70 1jk7A1 GLU 256 HB2 -0.22 -0.03 -0.32 -0.04 2.09 1.47 1jk7A1 GLU 256 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.86 1jk7A1 GLU 256 HG2 -0.73 0.20 -0.07 -0.04 2.34 1.71 1jk7A1 GLU 256 HG3 -0.35 -0.01 0.12 -0.04 2.34 2.05 1jk7A1 PHE 257 H -0.13 0.12 0.17 -0.55 8.34 7.94 1jk7A1 PHE 257 HA 0.08 0.34 0.96 -0.75 4.62 5.25 1jk7A1 PHE 257 HB2 -0.10 -0.06 0.14 -0.04 3.15 3.09 1jk7A1 PHE 257 HB3 -0.01 -0.07 0.10 -0.04 3.06 3.04 1jk7A1 PHE 257 HD2 0.03 0.05 -0.06 -0.04 7.28 7.27 1jk7A1 PHE 257 HE2 0.18 0.03 -0.11 -0.04 7.38 7.45 1jk7A1 PHE 257 HZ 0.45 0.02 -0.10 -0.04 7.32 7.65 1jk7A1 PHE 258 H 0.35 0.80 0.34 -0.55 8.34 9.28 1jk7A1 PHE 258 HA 0.03 0.12 0.75 -0.75 4.62 4.77 1jk7A1 PHE 258 HB2 0.01 0.06 -0.12 -0.04 3.15 3.06 1jk7A1 PHE 258 HB3 -0.04 -0.10 0.00 -0.04 3.06 2.87 1jk7A1 PHE 258 HD2 -0.04 -0.03 -0.21 -0.04 7.28 6.95 1jk7A1 PHE 258 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.15 1jk7A1 PHE 258 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 1jk7A1 ALA 259 H 0.16 0.16 0.09 -0.55 8.40 8.26 1jk7A1 ALA 259 HA 0.07 0.02 0.35 -0.75 4.34 4.02 1jk7A1 ALA 259 HB3 0.12 0.06 -0.05 -0.04 1.41 1.49 1jk7A1 LYS 260 H 0.04 0.05 -0.12 -0.55 8.42 7.85 1jk7A1 LYS 260 HA 0.01 0.02 0.26 -0.75 4.32 3.85 1jk7A1 LYS 260 HB2 0.03 0.19 -0.02 -0.04 1.87 2.04 1jk7A1 LYS 260 HB3 0.01 0.06 0.19 -0.04 1.79 2.01 1jk7A1 LYS 260 HG2 0.01 0.05 -0.01 -0.04 1.46 1.46 1jk7A1 LYS 260 HG3 0.00 0.01 0.03 -0.04 1.46 1.45 1jk7A1 LYS 260 HD2 0.03 -0.24 -0.16 -0.04 1.69 1.27 1jk7A1 LYS 260 HD3 0.02 0.06 -0.19 -0.04 1.68 1.53 1jk7A1 LYS 260 HE2 0.00 -0.05 0.01 -0.04 2.99 2.90 1jk7A1 LYS 260 HE3 0.00 0.05 -0.02 -0.04 2.99 2.99 1jk7A1 ARG 261 H 0.08 -0.01 -0.35 -0.55 8.46 7.62 1jk7A1 ARG 261 HA 0.18 -0.02 0.29 -0.75 4.34 4.04 1jk7A1 ARG 261 HB2 -0.10 0.22 -0.11 -0.04 1.90 1.87 1jk7A1 ARG 261 HB3 -0.30 0.03 0.17 -0.04 1.80 1.66 1jk7A1 ARG 261 HG2 -0.39 -0.04 -0.00 -0.04 1.67 1.19 1jk7A1 ARG 261 HG3 -0.12 -0.12 -0.22 -0.04 1.67 1.16 1jk7A1 ARG 261 HD2 -0.19 0.04 -0.07 -0.04 3.22 2.96 1jk7A1 ARG 261 HD3 -0.51 0.03 -0.02 -0.04 3.22 2.69 1jk7A1 GLN 262 H 0.13 0.32 -0.42 -0.55 8.47 7.96 1jk7A1 GLN 262 HA 0.12 0.23 0.67 -0.75 4.36 4.62 1jk7A1 GLN 262 HB2 0.14 -0.07 0.04 -0.04 2.15 2.22 1jk7A1 GLN 262 HB3 0.14 -0.05 0.06 -0.04 2.02 2.13 1jk7A1 GLN 262 HG2 0.09 0.02 0.02 -0.04 2.40 2.49 1jk7A1 GLN 262 HG3 0.08 0.22 0.06 -0.04 2.39 2.71 1jk7A1 GLN 262 HE21 0.07 0.06 0.12 -0.04 6.97 7.17 1jk7A1 GLN 262 HE22 0.08 0.28 0.12 -0.04 7.69 8.13 1jk7A1 LEU 263 H 0.26 0.21 -0.09 -0.55 8.37 8.20 1jk7A1 LEU 263 HA 0.23 0.30 0.91 -0.75 4.35 5.03 1jk7A1 LEU 263 HB2 0.22 0.00 -0.21 -0.04 1.64 1.62 1jk7A1 LEU 263 HB3 0.24 -0.14 -0.13 -0.04 1.64 1.57 1jk7A1 LEU 263 HG 0.17 0.18 -0.08 -0.04 1.64 1.86 1jk7A1 LEU 263 HD13 0.24 -0.01 -0.14 -0.04 0.93 0.98 1jk7A1 LEU 263 HD23 0.13 -0.02 -0.47 -0.04 0.89 0.48 1jk7A1 VAL 264 H 0.17 0.73 0.35 -0.55 8.24 8.95 1jk7A1 VAL 264 HA -0.02 0.15 0.96 -0.75 4.13 4.47 1jk7A1 VAL 264 HB -0.01 0.00 -0.15 -0.04 2.12 1.92 1jk7A1 VAL 264 HG13 0.12 0.04 -0.04 -0.04 0.97 1.05 1jk7A1 VAL 264 HG23 -0.34 -0.00 -0.20 -0.04 0.95 0.36 1jk7A1 THR 265 H 0.09 0.62 0.31 -0.55 8.28 8.75 1jk7A1 THR 265 HA 0.03 0.31 0.88 -0.75 4.39 4.85 1jk7A1 THR 265 HB 0.21 -0.11 0.07 -0.04 4.32 4.45 1jk7A1 THR 265 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.10 1jk7A1 LEU 266 H 0.03 0.67 0.51 -0.55 8.37 9.03 1jk7A1 LEU 266 HA 0.10 0.26 1.07 -0.75 4.35 5.03 1jk7A1 LEU 266 HB2 0.01 -0.02 -0.01 -0.04 1.64 1.58 1jk7A1 LEU 266 HB3 0.04 0.02 -0.06 -0.04 1.64 1.59 1jk7A1 LEU 266 HG 0.06 0.02 -0.29 -0.04 1.64 1.40 1jk7A1 LEU 266 HD13 -0.00 0.02 -0.23 -0.04 0.93 0.68 1jk7A1 LEU 266 HD23 0.19 0.01 -0.20 -0.04 0.89 0.86 1jk7A1 PHE 267 H 0.15 0.91 0.36 -0.55 8.34 9.20 1jk7A1 PHE 267 HA -0.07 -0.10 0.85 -0.75 4.62 4.55 1jk7A1 PHE 267 HB2 -0.09 0.16 -0.08 -0.04 3.15 3.11 1jk7A1 PHE 267 HB3 -0.06 0.06 0.20 -0.04 3.06 3.21 1jk7A1 PHE 267 HD2 -0.13 0.10 -0.21 -0.04 7.28 7.00 1jk7A1 PHE 267 HE2 -0.27 0.10 -0.09 -0.04 7.38 7.08 1jk7A1 PHE 267 HZ -1.45 -0.02 -0.07 -0.04 7.32 5.73 1jk7A1 SER 268 H -0.39 0.30 -0.04 -0.55 8.46 7.78 1jk7A1 SER 268 HA -0.02 0.01 1.12 -0.75 4.49 4.85 1jk7A1 SER 268 HB2 -0.10 0.22 -0.11 -0.04 3.95 3.92 1jk7A1 SER 268 HB3 -0.05 -0.02 0.11 -0.04 3.93 3.93 1jk7A1 ALA 269 H -0.54 0.02 -0.18 -0.55 8.40 7.15 1jk7A1 ALA 269 HA -0.01 0.22 0.90 -0.75 4.34 4.69 1jk7A1 ALA 269 HB3 -0.10 -0.03 -0.09 -0.04 1.41 1.15 1jk7A1 PRO 270 HA 0.15 0.16 0.11 -0.51 4.44 4.35 1jk7A1 PRO 270 HB2 0.08 -0.09 -0.06 -0.04 2.28 2.17 1jk7A1 PRO 270 HB3 0.08 0.10 -0.04 -0.04 2.02 2.12 1jk7A1 PRO 270 HG2 0.05 0.01 -0.05 -0.04 2.03 2.00 1jk7A1 PRO 270 HG3 0.06 0.01 -0.01 -0.04 2.03 2.06 1jk7A1 PRO 270 HD2 0.06 -0.02 0.16 -0.04 3.68 3.84 1jk7A1 PRO 270 HD3 0.03 0.51 0.01 -0.04 3.65 4.17 1jk7A1 ASN 271 H 0.16 0.72 0.09 -0.55 8.53 8.95 1jk7A1 ASN 271 HA 0.19 0.14 0.22 -0.75 4.76 4.55 1jk7A1 ASN 271 HB2 0.09 0.01 -0.04 -0.04 2.88 2.90 1jk7A1 ASN 271 HB3 0.10 0.03 -0.10 -0.04 2.79 2.78 1jk7A1 ASN 271 HD21 0.05 0.05 -0.08 -0.04 7.03 7.01 1jk7A1 ASN 271 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.70 1jk7A1 TYR 272 H 0.31 0.10 -0.16 -0.55 8.29 7.98 1jk7A1 TYR 272 HA 0.10 0.08 0.24 -0.75 4.56 4.22 1jk7A1 TYR 272 HB2 0.20 0.15 0.04 -0.04 3.06 3.41 1jk7A1 TYR 272 HB3 -0.34 -0.09 0.04 -0.04 2.98 2.54 1jk7A1 TYR 272 HD2 -0.34 0.01 -0.06 -0.04 7.15 6.72 1jk7A1 TYR 272 HE2 -0.48 0.01 -0.05 -0.04 6.85 6.29 1jk7A1 CYS 273 H -0.23 0.16 0.11 -0.55 8.50 8.00 1jk7A1 CYS 273 HA -0.21 0.08 0.30 -0.75 4.58 3.99 1jk7A1 CYS 273 HB2 -0.30 0.07 -0.31 -0.04 2.97 2.39 1jk7A1 CYS 273 HB3 -0.15 0.05 0.15 -0.04 2.97 2.97 1jk7A1 GLY 274 H 0.05 0.54 -0.55 -0.55 8.43 7.92 1jk7A1 GLY 274 HA2 0.06 0.09 0.30 -0.51 4.01 3.96 1jk7A1 GLY 274 HA3 0.03 -0.01 0.42 -0.51 4.01 3.94 1jk7A1 GLU 275 H 0.14 0.42 -0.24 -0.55 8.60 8.36 1jk7A1 GLU 275 HA 0.03 0.19 0.83 -0.75 4.29 4.59 1jk7A1 GLU 275 HB2 0.16 -0.03 -0.08 -0.04 2.09 2.11 1jk7A1 GLU 275 HB3 0.02 -0.07 0.06 -0.04 1.99 1.96 1jk7A1 GLU 275 HG2 0.02 0.05 -0.09 -0.04 2.34 2.27 1jk7A1 GLU 275 HG3 0.02 0.27 -0.33 -0.04 2.34 2.25 1jk7A1 PHE 276 H 0.31 0.20 -0.02 -0.55 8.34 8.29 1jk7A1 PHE 276 HA 0.02 0.21 0.88 -0.75 4.62 4.98 1jk7A1 PHE 276 HB2 0.12 0.02 0.07 -0.04 3.15 3.32 1jk7A1 PHE 276 HB3 0.05 -0.23 0.08 -0.04 3.06 2.92 1jk7A1 PHE 276 HD2 0.00 -0.02 -0.15 -0.04 7.28 7.07 1jk7A1 PHE 276 HE2 -0.01 0.02 -0.07 -0.04 7.38 7.27 1jk7A1 PHE 276 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1jk7A1 ASP 277 H 0.07 0.15 0.13 -0.55 8.40 8.21 1jk7A1 ASP 277 HA 0.07 0.24 0.81 -0.75 4.63 5.00 1jk7A1 ASP 277 HB2 0.01 -0.03 0.08 -0.04 2.71 2.72 1jk7A1 ASP 277 HB3 0.02 0.05 0.17 -0.04 2.70 2.90 1jk7A1 ASN 278 H 0.23 -0.12 -0.19 -0.55 8.53 7.91 1jk7A1 ASN 278 HA 0.08 0.20 0.54 -0.75 4.76 4.83 1jk7A1 ASN 278 HB2 0.05 0.26 -0.02 -0.04 2.88 3.13 1jk7A1 ASN 278 HB3 0.18 -0.13 -0.00 -0.04 2.79 2.80 1jk7A1 ASN 278 HD21 0.36 0.34 -0.19 -0.04 7.03 7.50 1jk7A1 ASN 278 HD22 0.20 0.46 -0.28 -0.04 7.74 8.09 1jk7A1 ALA 279 H 0.06 0.52 0.26 -0.55 8.40 8.69 1jk7A1 ALA 279 HA 0.08 0.13 0.76 -0.75 4.34 4.56 1jk7A1 ALA 279 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.39 1jk7A1 GLY 280 H 0.07 0.64 0.26 -0.55 8.43 8.85 1jk7A1 GLY 280 HA2 0.13 0.29 0.84 -0.51 4.01 4.76 1jk7A1 GLY 280 HA3 0.07 0.04 0.14 -0.51 4.01 3.75 1jk7A1 ALA 281 H 0.08 0.55 0.40 -0.55 8.40 8.88 1jk7A1 ALA 281 HA 0.10 0.27 1.00 -0.75 4.34 4.96 1jk7A1 ALA 281 HB3 0.18 0.06 -0.24 -0.04 1.41 1.37 1jk7A1 MET 282 H 0.08 0.67 0.36 -0.55 8.47 9.03 1jk7A1 MET 282 HA -0.03 0.18 0.90 -0.75 4.52 4.82 1jk7A1 MET 282 HB2 -0.01 -0.03 -0.10 -0.04 2.15 1.98 1jk7A1 MET 282 HB3 0.03 -0.01 0.10 -0.04 2.03 2.11 1jk7A1 MET 282 HG2 -0.10 -0.03 -0.28 -0.04 2.63 2.18 1jk7A1 MET 282 HG3 -0.11 0.07 -0.18 -0.04 2.56 2.30 1jk7A1 MET 282 HE3 0.05 -0.02 -0.12 -0.04 2.10 1.96 1jk7A1 MET 283 H -0.08 0.66 0.30 -0.55 8.47 8.80 1jk7A1 MET 283 HA -0.30 0.22 1.20 -0.75 4.52 4.89 1jk7A1 MET 283 HB2 0.02 -0.05 -0.07 -0.04 2.15 2.00 1jk7A1 MET 283 HB3 -0.11 -0.01 0.08 -0.04 2.03 1.95 1jk7A1 MET 283 HG2 -0.34 0.03 -0.36 -0.04 2.63 1.92 1jk7A1 MET 283 HG3 -1.08 0.05 -0.09 -0.04 2.56 1.40 1jk7A1 MET 283 HE3 -0.05 -0.00 -0.20 -0.04 2.10 1.81 1jk7A1 SER 284 H -0.32 0.71 0.40 -0.55 8.46 8.70 1jk7A1 SER 284 HA -0.20 0.23 1.01 -0.75 4.49 4.77 1jk7A1 SER 284 HB2 -0.18 0.01 0.01 -0.04 3.95 3.75 1jk7A1 SER 284 HB3 -0.19 -0.07 0.12 -0.04 3.93 3.74 1jk7A1 VAL 285 H -0.16 0.78 0.34 -0.55 8.24 8.64 1jk7A1 VAL 285 HA -0.13 0.25 0.96 -0.75 4.13 4.45 1jk7A1 VAL 285 HB -0.11 -0.03 0.14 -0.04 2.12 2.09 1jk7A1 VAL 285 HG13 -0.07 0.01 -0.18 -0.04 0.97 0.70 1jk7A1 VAL 285 HG23 -0.12 0.01 -0.28 -0.04 0.95 0.52 1jk7A1 ASP 286 H -0.10 0.49 0.19 -0.55 8.40 8.43 1jk7A1 ASP 286 HA -0.08 0.14 0.56 -0.75 4.63 4.49 1jk7A1 ASP 286 HB2 -0.06 -0.05 0.18 -0.04 2.71 2.75 1jk7A1 ASP 286 HB3 -0.08 0.11 0.10 -0.04 2.70 2.80 1jk7A1 GLU 287 H -0.05 0.19 0.15 -0.55 8.60 8.35 1jk7A1 GLU 287 HA -0.04 0.14 0.33 -0.75 4.29 3.97 1jk7A1 GLU 287 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.04 1jk7A1 GLU 287 HB3 -0.03 0.13 0.05 -0.04 1.99 2.10 1jk7A1 GLU 287 HG2 -0.05 -0.12 0.18 -0.04 2.34 2.31 1jk7A1 GLU 287 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 1jk7A1 THR 288 H -0.04 -0.01 -0.45 -0.55 8.28 7.23 1jk7A1 THR 288 HA -0.02 0.24 0.75 -0.75 4.39 4.61 1jk7A1 THR 288 HB -0.02 0.05 0.10 -0.04 4.32 4.41 1jk7A1 THR 288 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.07 1jk7A1 LEU 289 H -0.04 0.33 -0.40 -0.55 8.37 7.71 1jk7A1 LEU 289 HA -0.04 0.07 0.19 -0.75 4.35 3.81 1jk7A1 LEU 289 HB2 -0.02 0.00 -0.23 -0.04 1.64 1.35 1jk7A1 LEU 289 HB3 -0.02 0.17 0.11 -0.04 1.64 1.86 1jk7A1 LEU 289 HG -0.01 -0.04 0.06 -0.04 1.64 1.61 1jk7A1 LEU 289 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1jk7A1 LEU 289 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1jk7A1 MET 290 H -0.05 -0.01 -0.13 -0.55 8.47 7.73 1jk7A1 MET 290 HA -0.03 0.21 0.84 -0.75 4.52 4.78 1jk7A1 MET 290 HB2 -0.03 0.07 -0.14 -0.04 2.15 2.01 1jk7A1 MET 290 HB3 -0.05 -0.14 0.01 -0.04 2.03 1.81 1jk7A1 MET 290 HG2 -0.05 0.09 -0.26 -0.04 2.63 2.36 1jk7A1 MET 290 HG3 -0.03 0.04 0.01 -0.04 2.56 2.54 1jk7A1 MET 290 HE3 -0.04 -0.01 -0.10 -0.04 2.10 1.91 1jk7A1 CYS 291 H -0.05 0.17 0.11 -0.55 8.50 8.18 1jk7A1 CYS 291 HA -0.20 0.42 1.07 -0.75 4.58 5.11 1jk7A1 CYS 291 HB2 -0.06 -0.03 0.05 -0.04 2.97 2.88 1jk7A1 CYS 291 HB3 -0.41 0.01 -0.09 -0.04 2.97 2.43 1jk7A1 SER 292 H -0.38 0.63 0.41 -0.55 8.46 8.57 1jk7A1 SER 292 HA -0.20 0.13 0.80 -0.75 4.49 4.46 1jk7A1 SER 292 HB2 -0.09 0.02 0.06 -0.04 3.95 3.89 1jk7A1 SER 292 HB3 -0.11 0.02 -0.11 -0.04 3.93 3.69 1jk7A1 PHE 293 H -0.01 0.19 0.17 -0.55 8.34 8.14 1jk7A1 PHE 293 HA -0.19 0.29 1.23 -0.75 4.62 5.20 1jk7A1 PHE 293 HB2 -0.52 -0.03 0.06 -0.04 3.15 2.62 1jk7A1 PHE 293 HB3 -0.60 0.05 -0.09 -0.04 3.06 2.38 1jk7A1 PHE 293 HD2 -0.34 0.02 -0.15 -0.04 7.28 6.77 1jk7A1 PHE 293 HE2 0.02 0.02 -0.17 -0.04 7.38 7.21 1jk7A1 PHE 293 HZ -0.00 0.02 -0.17 -0.04 7.32 7.12 1jk7A1 GLN 294 H 0.04 0.85 0.39 -0.55 8.47 9.20 1jk7A1 GLN 294 HA 0.21 0.11 0.89 -0.75 4.36 4.81 1jk7A1 GLN 294 HB2 0.09 -0.01 0.14 -0.04 2.15 2.34 1jk7A1 GLN 294 HB3 0.50 0.04 -0.03 -0.04 2.02 2.49 1jk7A1 GLN 294 HG2 -0.00 0.02 -0.05 -0.04 2.40 2.33 1jk7A1 GLN 294 HG3 -0.07 -0.07 -0.21 -0.04 2.39 2.00 1jk7A1 GLN 294 HE21 -0.83 0.29 -0.04 -0.04 6.97 6.36 1jk7A1 GLN 294 HE22 -1.15 -0.06 -0.03 -0.04 7.69 6.40 1jk7A1 ILE 295 H 0.14 0.16 0.16 -0.55 8.25 8.16 1jk7A1 ILE 295 HA 0.10 0.27 1.05 -0.75 4.18 4.85 1jk7A1 ILE 295 HB 0.07 -0.05 0.09 -0.04 1.89 1.96 1jk7A1 ILE 295 HG12 0.21 0.09 -0.10 -0.04 1.49 1.65 1jk7A1 ILE 295 HG13 0.15 -0.05 -0.15 -0.04 1.21 1.12 1jk7A1 ILE 295 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 1jk7A1 ILE 295 HD13 0.19 -0.01 -0.00 -0.04 0.88 1.02 1jk7A1 LEU 296 H 0.05 1.04 0.31 -0.55 8.37 9.22 1jk7A1 LEU 296 HA -0.07 0.14 0.88 -0.75 4.35 4.55 1jk7A1 LEU 296 HB2 0.03 -0.07 0.13 -0.04 1.64 1.69 1jk7A1 LEU 296 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1jk7A1 LEU 296 HG 0.03 0.02 -0.24 -0.04 1.64 1.41 1jk7A1 LEU 296 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1jk7A1 LEU 296 HD23 -0.07 0.04 -0.15 -0.04 0.89 0.66 1jk7A1 LYS 297 H -0.03 0.18 0.05 -0.55 8.42 8.06 1jk7A1 LYS 297 HA 0.02 0.09 0.43 -0.75 4.32 4.11 1jk7A1 LYS 297 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 1jk7A1 LYS 297 HB3 0.01 0.07 -0.01 -0.04 1.79 1.82 1jk7A1 LYS 297 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1jk7A1 LYS 297 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 1jk7A1 LYS 297 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1jk7A1 LYS 297 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1jk7A1 LYS 297 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 1jk7A1 LYS 297 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 1jk7A1 PRO 298 HA 0.05 -0.03 0.40 -0.51 4.44 4.35 1jk7A1 PRO 298 HB2 0.05 0.03 0.05 -0.04 2.28 2.36 1jk7A1 PRO 298 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 1jk7A1 PRO 298 HG2 0.03 0.00 0.13 -0.04 2.03 2.15 1jk7A1 PRO 298 HG3 0.05 0.17 0.04 -0.04 2.03 2.25 1jk7A1 PRO 298 HD2 0.03 0.03 0.17 -0.04 3.68 3.87 1jk7A1 PRO 298 HD3 0.05 0.14 0.13 -0.04 3.65 3.92 1jk7A1 ALA 299 H 0.03 0.15 0.16 -0.55 8.40 8.20 1jk7A1 ALA 299 HA 0.02 0.21 0.58 -0.75 4.34 4.39 1jk7A1 ALA 299 HB3 0.02 0.01 0.02 -0.04 1.41 1.42