============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 13 0.840 243.588 7.955 8.309 -99.200 -91.000 PHE 29 1.000 262.648 -3.140 -4.391 -99.200 -91.000 TRP 40 1.040 267.173 6.535 -1.089 -99.200 -91.000 TRP6 40 1.020 267.850 5.207 -2.918 -99.200 -91.000 TYR 78 0.840 250.458 -3.683 14.286 -99.200 -91.000 TRP 79 1.040 243.952 -2.821 8.401 -99.200 -91.000 TRP6 79 1.020 243.528 -2.936 6.082 -99.200 -91.000 TYR 82 0.840 251.521 5.910 5.327 -99.200 -91.000 PHE 84 1.000 250.412 11.439 2.119 -99.200 -91.000 TRP 96 1.040 249.304 11.641 -5.759 -99.200 -91.000 TRP6 96 1.020 249.490 9.733 -4.383 -99.200 -91.000 TRP 100 1.040 240.913 9.546 -0.204 -99.200 -91.000 TRP6 100 1.020 238.650 9.241 0.390 -99.200 -91.000 TRP 107 1.040 252.996 -0.677 4.758 -99.200 -91.000 TRP6 107 1.020 254.686 -0.105 3.218 -99.200 -91.000 PHE 108 1.000 249.447 -8.327 3.321 -99.200 -91.000 PHE 110 1.000 254.779 -9.472 -1.060 -99.200 -91.000 PHE 112 1.000 263.857 -9.846 -6.343 -99.200 -91.000 PHE 131 1.000 259.100 3.830 -5.682 -99.200 -91.000 TRP 134 1.040 266.261 -1.215 -7.972 -99.200 -91.000 TRP6 134 1.020 268.066 -2.655 -7.481 -99.200 -91.000 TRP 136 1.040 269.045 -5.348 -2.455 -99.200 -91.000 TRP6 136 1.020 266.796 -5.975 -2.131 -99.200 -91.000 PHE 149 1.000 255.862 12.158 5.339 -99.200 -91.000 TYR 154 0.840 258.211 3.236 5.027 -99.200 -91.000 PHE 161 1.000 256.492 -7.265 7.380 -99.200 -91.000 HIS 164 0.900 258.522 -13.381 9.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jknA17 GLY 1 HA2 -0.01 -0.08 0.20 -0.51 4.01 3.61 1jknA17 GLY 1 HA3 -0.02 -0.07 0.19 -0.51 4.01 3.60 1jknA17 PRO 2 HA -0.03 0.07 0.39 -0.51 4.44 4.36 1jknA17 PRO 2 HB2 -0.05 -0.09 -0.00 -0.04 2.28 2.09 1jknA17 PRO 2 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 1jknA17 PRO 2 HG2 -0.07 0.01 -0.12 -0.04 2.03 1.80 1jknA17 PRO 2 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.96 1jknA17 PRO 2 HD2 -0.04 0.22 0.11 -0.04 3.68 3.93 1jknA17 PRO 2 HD3 -0.03 0.06 0.10 -0.04 3.65 3.75 1jknA17 LEU 3 H -0.04 0.09 0.05 -0.55 8.37 7.93 1jknA17 LEU 3 HA -0.03 0.26 0.91 -0.75 4.35 4.74 1jknA17 LEU 3 HB2 -0.00 -0.07 0.23 -0.04 1.64 1.76 1jknA17 LEU 3 HB3 0.01 0.07 0.14 -0.04 1.64 1.82 1jknA17 LEU 3 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 1jknA17 LEU 3 HD13 0.00 0.06 -0.07 -0.04 0.93 0.88 1jknA17 LEU 3 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 1jknA17 GLY 4 H -0.09 0.30 -0.16 -0.55 8.43 7.93 1jknA17 GLY 4 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 1jknA17 GLY 4 HA3 -0.10 0.06 0.04 -0.51 4.01 3.50 1jknA17 SER 5 H -0.12 0.17 0.04 -0.55 8.46 8.01 1jknA17 SER 5 HA -0.46 0.04 0.41 -0.75 4.49 3.73 1jknA17 SER 5 HB2 -0.42 0.06 -0.09 -0.04 3.95 3.47 1jknA17 SER 5 HB3 -1.77 0.02 0.03 -0.04 3.93 2.18 1jknA17 MET 6 H 0.09 0.07 0.15 -0.55 8.47 8.24 1jknA17 MET 6 HA 0.04 0.26 0.98 -0.75 4.52 5.06 1jknA17 MET 6 HB2 0.17 0.13 0.08 -0.04 2.15 2.48 1jknA17 MET 6 HB3 0.10 0.18 0.03 -0.04 2.03 2.30 1jknA17 MET 6 HG2 0.02 -0.05 -0.17 -0.04 2.63 2.39 1jknA17 MET 6 HG3 0.03 -0.04 -0.03 -0.04 2.56 2.48 1jknA17 MET 6 HE3 0.02 0.03 0.05 -0.04 2.10 2.16 1jknA17 ASP 7 H 0.36 -0.16 0.28 -0.55 8.40 8.34 1jknA17 ASP 7 HA 0.36 0.06 0.49 -0.75 4.63 4.79 1jknA17 ASP 7 HB2 0.15 0.25 0.30 -0.04 2.71 3.37 1jknA17 ASP 7 HB3 0.18 0.02 0.21 -0.04 2.70 3.07 1jknA17 SER 8 H 0.33 -0.08 -0.23 -0.55 8.46 7.94 1jknA17 SER 8 HA -0.08 0.06 0.33 -0.75 4.49 4.04 1jknA17 SER 8 HB2 -0.07 0.02 -0.12 -0.04 3.95 3.73 1jknA17 SER 8 HB3 0.05 0.16 0.27 -0.04 3.93 4.37 1jknA17 PRO 9 HA -0.46 0.01 0.39 -0.51 4.44 3.87 1jknA17 PRO 9 HB2 -0.48 0.11 0.05 -0.04 2.28 1.93 1jknA17 PRO 9 HB3 -1.22 -0.00 0.06 -0.04 2.02 0.82 1jknA17 PRO 9 HG2 -0.44 0.05 0.14 -0.04 2.03 1.73 1jknA17 PRO 9 HG3 -0.95 0.01 0.08 -0.04 2.03 1.13 1jknA17 PRO 9 HD2 -0.42 0.13 0.17 -0.04 3.68 3.52 1jknA17 PRO 9 HD3 -1.87 0.07 0.10 -0.04 3.65 1.91 1jknA17 PRO 10 HA -0.03 0.10 0.39 -0.51 4.44 4.39 1jknA17 PRO 10 HB2 0.20 0.08 0.03 -0.04 2.28 2.56 1jknA17 PRO 10 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 1jknA17 PRO 10 HG2 0.18 -0.02 0.01 -0.04 2.03 2.16 1jknA17 PRO 10 HG3 0.05 0.14 0.08 -0.04 2.03 2.26 1jknA17 PRO 10 HD2 0.09 -0.01 0.08 -0.04 3.68 3.81 1jknA17 PRO 10 HD3 -0.07 0.22 0.34 -0.04 3.65 4.10 1jknA17 GLU 11 H -0.03 0.11 0.15 -0.55 8.60 8.29 1jknA17 GLU 11 HA -0.07 0.20 0.69 -0.75 4.29 4.36 1jknA17 GLU 11 HB2 -0.05 0.00 0.05 -0.04 2.09 2.05 1jknA17 GLU 11 HB3 -0.03 -0.00 0.09 -0.04 1.99 2.00 1jknA17 GLU 11 HG2 -0.03 -0.05 0.05 -0.04 2.34 2.27 1jknA17 GLU 11 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1jknA17 GLY 12 H -0.04 0.20 0.08 -0.55 8.43 8.12 1jknA17 GLY 12 HA2 0.08 0.05 0.39 -0.51 4.01 4.02 1jknA17 GLY 12 HA3 -0.28 0.16 0.68 -0.51 4.01 4.06 1jknA17 TYR 13 H -0.28 0.25 -0.83 -0.55 8.29 6.89 1jknA17 TYR 13 HA -0.04 0.05 0.54 -0.75 4.56 4.36 1jknA17 TYR 13 HB2 -0.11 0.11 -0.14 -0.04 3.06 2.87 1jknA17 TYR 13 HB3 -0.10 -0.16 -0.18 -0.04 2.98 2.50 1jknA17 TYR 13 HD2 -0.05 -0.07 -0.25 -0.04 7.15 6.74 1jknA17 TYR 13 HE2 -0.03 0.04 -0.24 -0.04 6.85 6.59 1jknA17 ARG 14 H -0.22 0.26 0.15 -0.55 8.46 8.09 1jknA17 ARG 14 HA -0.73 0.11 0.62 -0.75 4.34 3.59 1jknA17 ARG 14 HB2 -2.00 -0.01 0.07 -0.04 1.90 -0.08 1jknA17 ARG 14 HB3 -0.39 0.03 0.07 -0.04 1.80 1.47 1jknA17 ARG 14 HG2 -0.22 0.20 -0.05 -0.04 1.67 1.56 1jknA17 ARG 14 HG3 -0.52 -0.05 0.08 -0.04 1.67 1.14 1jknA17 ARG 14 HD2 0.12 -0.03 0.00 -0.04 3.22 3.27 1jknA17 ARG 14 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 1jknA17 ARG 15 H -0.25 0.10 0.15 -0.55 8.46 7.90 1jknA17 ARG 15 HA -0.03 0.13 0.49 -0.75 4.34 4.17 1jknA17 ARG 15 HB2 -0.04 0.03 0.10 -0.04 1.90 1.94 1jknA17 ARG 15 HB3 0.04 -0.01 0.04 -0.04 1.80 1.84 1jknA17 ARG 15 HG2 -0.14 -0.02 0.11 -0.04 1.67 1.58 1jknA17 ARG 15 HG3 -0.05 -0.02 0.03 -0.04 1.67 1.59 1jknA17 ARG 15 HD2 -0.16 0.01 0.03 -0.04 3.22 3.06 1jknA17 ARG 15 HD3 -0.12 0.01 0.08 -0.04 3.22 3.15 1jknA17 ASN 16 H 0.20 0.41 0.36 -0.55 8.53 8.96 1jknA17 ASN 16 HA 0.06 -0.06 0.90 -0.75 4.76 4.90 1jknA17 ASN 16 HB2 0.10 0.00 -0.35 -0.04 2.88 2.60 1jknA17 ASN 16 HB3 0.08 0.03 -0.14 -0.04 2.79 2.72 1jknA17 ASN 16 HD21 0.12 -0.02 -0.64 -0.04 7.03 6.45 1jknA17 ASN 16 HD22 0.16 -0.01 -0.20 -0.04 7.74 7.65 1jknA17 VAL 17 H -0.01 0.99 0.35 -0.55 8.24 9.02 1jknA17 VAL 17 HA -0.02 0.00 0.86 -0.75 4.13 4.22 1jknA17 VAL 17 HB -0.04 0.07 -0.06 -0.04 2.12 2.05 1jknA17 VAL 17 HG13 0.06 0.03 -0.00 -0.04 0.97 1.01 1jknA17 VAL 17 HG23 -0.04 0.02 -0.40 -0.04 0.95 0.49 1jknA17 GLY 18 H -0.26 0.27 -0.09 -0.55 8.43 7.80 1jknA17 GLY 18 HA2 -0.97 0.26 1.04 -0.51 4.01 3.83 1jknA17 GLY 18 HA3 -2.42 0.01 0.23 -0.51 4.01 1.32 1jknA17 ILE 19 H -0.41 0.69 0.19 -0.55 8.25 8.16 1jknA17 ILE 19 HA 0.31 0.23 0.99 -0.75 4.18 4.95 1jknA17 ILE 19 HB -0.11 0.01 0.08 -0.04 1.89 1.82 1jknA17 ILE 19 HG12 -0.34 0.10 -0.35 -0.04 1.49 0.86 1jknA17 ILE 19 HG13 -0.05 0.05 -0.49 -0.04 1.21 0.68 1jknA17 ILE 19 HG23 -0.75 0.01 -0.30 -0.04 0.93 -0.16 1jknA17 ILE 19 HD13 -0.15 0.02 -0.28 -0.04 0.88 0.44 1jknA17 CYS 20 H 0.56 0.81 0.15 -0.55 8.50 9.48 1jknA17 CYS 20 HA 0.38 0.12 0.76 -0.75 4.58 5.09 1jknA17 CYS 20 HB2 0.69 -0.06 -0.10 -0.04 2.97 3.46 1jknA17 CYS 20 HB3 0.60 -0.07 0.00 -0.04 2.97 3.46 1jknA17 LEU 21 H 0.30 0.26 0.24 -0.55 8.37 8.62 1jknA17 LEU 21 HA 0.30 0.31 1.04 -0.75 4.35 5.25 1jknA17 LEU 21 HB2 0.20 0.01 -0.10 -0.04 1.64 1.71 1jknA17 LEU 21 HB3 0.41 0.00 0.10 -0.04 1.64 2.10 1jknA17 LEU 21 HG 0.30 -0.04 -0.27 -0.04 1.64 1.59 1jknA17 LEU 21 HD13 0.30 -0.01 -0.10 -0.04 0.93 1.08 1jknA17 LEU 21 HD23 -0.49 -0.02 -0.14 -0.04 0.89 0.19 1jknA17 MET 22 H 0.21 0.69 0.48 -0.55 8.47 9.31 1jknA17 MET 22 HA 0.30 0.18 1.11 -0.75 4.52 5.35 1jknA17 MET 22 HB2 0.04 0.04 0.09 -0.04 2.15 2.27 1jknA17 MET 22 HB3 0.14 -0.03 -0.12 -0.04 2.03 1.97 1jknA17 MET 22 HG2 0.08 0.07 0.13 -0.04 2.63 2.88 1jknA17 MET 22 HG3 0.01 0.01 -0.11 -0.04 2.56 2.43 1jknA17 MET 22 HE3 0.04 0.02 -0.05 -0.04 2.10 2.06 1jknA17 ASN 23 H -0.38 0.31 0.20 -0.55 8.53 8.12 1jknA17 ASN 23 HA -0.46 0.26 0.95 -0.75 4.76 4.75 1jknA17 ASN 23 HB2 -1.28 0.02 0.15 -0.04 2.88 1.72 1jknA17 ASN 23 HB3 -4.15 0.06 -0.03 -0.04 2.79 -1.37 1jknA17 ASN 23 HD21 -1.81 0.08 -0.02 -0.04 7.03 5.25 1jknA17 ASN 23 HD22 -0.53 0.09 -0.05 -0.04 7.74 7.20 1jknA17 ASN 24 H -0.28 0.20 0.19 -0.55 8.53 8.09 1jknA17 ASN 24 HA -0.11 0.17 0.40 -0.75 4.76 4.47 1jknA17 ASN 24 HB2 -0.12 -0.03 0.06 -0.04 2.88 2.75 1jknA17 ASN 24 HB3 -0.08 0.07 0.14 -0.04 2.79 2.88 1jknA17 ASN 24 HD21 -0.06 0.02 0.08 -0.04 7.03 7.03 1jknA17 ASN 24 HD22 -0.06 0.11 0.08 -0.04 7.74 7.83 1jknA17 ASP 25 H -0.34 -0.09 -0.60 -0.55 8.40 6.82 1jknA17 ASP 25 HA -0.10 0.22 0.61 -0.75 4.63 4.60 1jknA17 ASP 25 HB2 -0.26 -0.10 0.02 -0.04 2.71 2.33 1jknA17 ASP 25 HB3 -0.12 0.00 -0.03 -0.04 2.70 2.52 1jknA17 LYS 26 H -0.16 0.59 -0.30 -0.55 8.42 8.00 1jknA17 LYS 26 HA -0.04 0.12 0.32 -0.75 4.32 3.96 1jknA17 LYS 26 HB2 -0.02 0.22 0.21 -0.04 1.87 2.24 1jknA17 LYS 26 HB3 -0.00 -0.04 0.24 -0.04 1.79 1.95 1jknA17 LYS 26 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 1jknA17 LYS 26 HG3 -0.04 -0.03 -0.36 -0.04 1.46 0.99 1jknA17 LYS 26 HD2 -0.02 -0.08 -0.05 -0.04 1.69 1.50 1jknA17 LYS 26 HD3 -0.01 0.05 0.01 -0.04 1.68 1.70 1jknA17 LYS 26 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1jknA17 LYS 26 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.85 1jknA17 LYS 27 H -0.17 -0.12 -0.14 -0.55 8.42 7.44 1jknA17 LYS 27 HA 0.09 0.23 0.61 -0.75 4.32 4.49 1jknA17 LYS 27 HB2 0.18 -0.11 -0.10 -0.04 1.87 1.80 1jknA17 LYS 27 HB3 0.28 -0.05 -0.18 -0.04 1.79 1.80 1jknA17 LYS 27 HG2 -0.01 0.16 -0.45 -0.04 1.46 1.11 1jknA17 LYS 27 HG3 -0.04 -0.06 -0.17 -0.04 1.46 1.15 1jknA17 LYS 27 HD2 0.12 0.05 -0.18 -0.04 1.69 1.64 1jknA17 LYS 27 HD3 0.14 -0.11 -0.54 -0.04 1.68 1.13 1jknA17 LYS 27 HE2 0.02 0.06 -0.10 -0.04 2.99 2.94 1jknA17 LYS 27 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 1jknA17 ILE 28 H 0.24 0.81 0.31 -0.55 8.25 9.06 1jknA17 ILE 28 HA 0.32 0.30 1.11 -0.75 4.18 5.17 1jknA17 ILE 28 HB 0.13 -0.05 0.07 -0.04 1.89 2.00 1jknA17 ILE 28 HG12 0.11 -0.02 -0.12 -0.04 1.49 1.42 1jknA17 ILE 28 HG13 0.16 0.09 -0.29 -0.04 1.21 1.12 1jknA17 ILE 28 HG23 0.14 0.03 -0.16 -0.04 0.93 0.90 1jknA17 ILE 28 HD13 0.09 -0.02 -0.17 -0.04 0.88 0.74 1jknA17 PHE 29 H 0.61 0.83 0.26 -0.55 8.34 9.49 1jknA17 PHE 29 HA -0.74 -0.07 0.33 -0.75 4.62 3.39 1jknA17 PHE 29 HB2 0.06 -0.08 -0.10 -0.04 3.15 2.99 1jknA17 PHE 29 HB3 0.00 -0.02 0.19 -0.04 3.06 3.18 1jknA17 PHE 29 HD2 -0.70 -0.02 -0.07 -0.04 7.28 6.45 1jknA17 PHE 29 HE2 -0.62 -0.01 -0.14 -0.04 7.38 6.57 1jknA17 PHE 29 HZ -0.41 0.02 -0.18 -0.04 7.32 6.71 1jknA17 ALA 30 H -0.23 0.39 0.45 -0.55 8.40 8.46 1jknA17 ALA 30 HA -0.25 0.28 1.02 -0.75 4.34 4.64 1jknA17 ALA 30 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 1jknA17 ALA 31 H -0.28 0.75 0.40 -0.55 8.40 8.72 1jknA17 ALA 31 HA 0.13 0.08 1.26 -0.75 4.34 5.06 1jknA17 ALA 31 HB3 -0.86 0.02 0.03 -0.04 1.41 0.56 1jknA17 SER 32 H -0.16 0.47 0.12 -0.55 8.46 8.35 1jknA17 SER 32 HA -0.74 0.20 0.57 -0.75 4.49 3.77 1jknA17 SER 32 HB2 -0.83 0.11 0.02 -0.04 3.95 3.21 1jknA17 SER 32 HB3 -2.99 -0.05 -0.09 -0.04 3.93 0.76 1jknA17 ARG 33 H -0.30 0.47 0.35 -0.55 8.46 8.43 1jknA17 ARG 33 HA 0.18 0.20 0.59 -0.75 4.34 4.56 1jknA17 ARG 33 HB2 -0.08 0.28 0.32 -0.04 1.90 2.37 1jknA17 ARG 33 HB3 0.00 -0.38 0.23 -0.04 1.80 1.61 1jknA17 ARG 33 HG2 0.14 0.05 0.04 -0.04 1.67 1.86 1jknA17 ARG 33 HG3 0.01 0.21 0.10 -0.04 1.67 1.95 1jknA17 ARG 33 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 1jknA17 ARG 33 HD3 0.02 -0.12 0.07 -0.04 3.22 3.16 1jknA17 LEU 34 H -0.00 0.29 0.26 -0.55 8.37 8.37 1jknA17 LEU 34 HA -0.03 0.12 0.61 -0.75 4.35 4.30 1jknA17 LEU 34 HB2 -0.05 0.31 -0.07 -0.04 1.64 1.79 1jknA17 LEU 34 HB3 -0.03 -0.00 -0.10 -0.04 1.64 1.47 1jknA17 LEU 34 HG -0.00 -0.13 -0.88 -0.04 1.64 0.59 1jknA17 LEU 34 HD13 -0.04 0.03 -0.37 -0.04 0.93 0.51 1jknA17 LEU 34 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 1jknA17 ASP 35 H -0.02 -0.13 -0.03 -0.55 8.40 7.67 1jknA17 ASP 35 HA -0.02 0.25 0.85 -0.75 4.63 4.96 1jknA17 ASP 35 HB2 0.00 0.00 -0.09 -0.04 2.71 2.59 1jknA17 ASP 35 HB3 0.00 -0.01 -0.05 -0.04 2.70 2.59 1jknA17 ILE 36 H -0.04 -0.09 -0.04 -0.55 8.25 7.53 1jknA17 ILE 36 HA -0.03 0.31 0.99 -0.75 4.18 4.69 1jknA17 ILE 36 HB -0.02 -0.06 0.16 -0.04 1.89 1.92 1jknA17 ILE 36 HG12 0.00 0.10 -0.11 -0.04 1.49 1.44 1jknA17 ILE 36 HG13 0.00 -0.13 -0.26 -0.04 1.21 0.77 1jknA17 ILE 36 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 1jknA17 ILE 36 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 1jknA17 PRO 37 HA -0.13 0.03 0.41 -0.51 4.44 4.24 1jknA17 PRO 37 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.21 1jknA17 PRO 37 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1jknA17 PRO 37 HG2 -0.02 0.03 0.10 -0.04 2.03 2.09 1jknA17 PRO 37 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1jknA17 PRO 37 HD2 -0.03 0.10 0.22 -0.04 3.68 3.94 1jknA17 PRO 37 HD3 -0.04 0.22 0.01 -0.04 3.65 3.80 1jknA17 ASP 38 H -0.24 0.15 0.16 -0.55 8.40 7.92 1jknA17 ASP 38 HA 0.12 -0.01 0.29 -0.75 4.63 4.28 1jknA17 ASP 38 HB2 0.05 -0.07 -0.39 -0.04 2.71 2.26 1jknA17 ASP 38 HB3 0.06 0.15 0.22 -0.04 2.70 3.08 1jknA17 ALA 39 H -0.25 0.26 -0.49 -0.55 8.40 7.37 1jknA17 ALA 39 HA 0.00 0.21 0.69 -0.75 4.34 4.48 1jknA17 ALA 39 HB3 -0.04 0.05 0.08 -0.04 1.41 1.45 1jknA17 TRP 40 H 0.25 0.36 0.15 -0.55 7.97 8.18 1jknA17 TRP 40 HA -0.03 0.30 0.85 -0.75 4.62 4.99 1jknA17 TRP 40 HB2 -0.04 0.01 -0.08 -0.04 3.23 3.07 1jknA17 TRP 40 HB3 -0.07 -0.05 -0.14 -0.04 3.23 2.93 1jknA17 TRP 40 HD1 -0.02 0.33 -0.04 -0.04 7.22 7.45 1jknA17 TRP 40 HE1 -0.02 -0.00 -0.06 -0.04 10.20 10.08 1jknA17 TRP 40 HE3 -0.10 0.00 -0.60 -0.04 7.59 6.86 1jknA17 TRP 40 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 1jknA17 TRP 40 HZ3 -0.06 -0.11 -0.34 -0.04 7.13 6.58 1jknA17 TRP 40 HH2 -0.09 0.02 -0.17 -0.04 7.19 6.92 1jknA17 GLN 41 H 0.11 0.55 0.32 -0.55 8.47 8.90 1jknA17 GLN 41 HA 0.25 0.04 0.41 -0.75 4.36 4.31 1jknA17 GLN 41 HB2 0.38 -0.10 0.15 -0.04 2.15 2.54 1jknA17 GLN 41 HB3 0.18 0.13 -0.16 -0.04 2.02 2.12 1jknA17 GLN 41 HG2 0.29 -0.00 -0.29 -0.04 2.40 2.36 1jknA17 GLN 41 HG3 0.13 0.02 -0.31 -0.04 2.39 2.20 1jknA17 GLN 41 HE21 0.48 0.13 0.05 -0.04 6.97 7.59 1jknA17 GLN 41 HE22 0.49 -0.09 -0.02 -0.04 7.69 8.03 1jknA17 MET 42 H 0.48 0.12 0.13 -0.55 8.47 8.65 1jknA17 MET 42 HA -0.05 0.26 1.00 -0.75 4.52 4.96 1jknA17 MET 42 HB2 0.29 -0.07 -0.00 -0.04 2.15 2.33 1jknA17 MET 42 HB3 0.36 0.14 0.08 -0.04 2.03 2.58 1jknA17 MET 42 HG2 0.02 0.17 -0.10 -0.04 2.63 2.68 1jknA17 MET 42 HG3 -0.02 -0.10 -0.11 -0.04 2.56 2.28 1jknA17 MET 42 HE3 -1.71 -0.02 -0.05 -0.04 2.10 0.29 1jknA17 PRO 43 HA 0.32 0.07 0.44 -0.51 4.44 4.76 1jknA17 PRO 43 HB2 0.06 -0.02 -0.05 -0.04 2.28 2.22 1jknA17 PRO 43 HB3 0.16 0.04 0.04 -0.04 2.02 2.22 1jknA17 PRO 43 HG2 0.06 0.20 0.25 -0.04 2.03 2.50 1jknA17 PRO 43 HG3 0.08 -0.03 0.08 -0.04 2.03 2.12 1jknA17 PRO 43 HD2 0.09 0.13 0.33 -0.04 3.68 4.20 1jknA17 PRO 43 HD3 -0.28 0.14 0.21 -0.04 3.65 3.68 1jknA17 GLN 44 H 0.16 0.29 0.24 -0.55 8.47 8.61 1jknA17 GLN 44 HA -0.24 0.11 0.72 -0.75 4.36 4.21 1jknA17 GLN 44 HB2 -0.02 0.00 -0.03 -0.04 2.15 2.07 1jknA17 GLN 44 HB3 -0.51 -0.03 -0.08 -0.04 2.02 1.36 1jknA17 GLN 44 HG2 0.45 0.10 -0.18 -0.04 2.40 2.74 1jknA17 GLN 44 HG3 0.28 -0.02 0.03 -0.04 2.39 2.64 1jknA17 GLN 44 HE21 0.27 0.03 -0.37 -0.04 6.97 6.85 1jknA17 GLN 44 HE22 0.45 -0.02 -0.17 -0.04 7.69 7.90 1jknA17 GLY 45 H -0.07 0.64 0.31 -0.55 8.43 8.77 1jknA17 GLY 45 HA2 0.04 0.12 0.58 -0.51 4.01 4.24 1jknA17 GLY 45 HA3 -0.01 0.06 0.28 -0.51 4.01 3.84 1jknA17 GLY 46 H 0.01 0.16 0.15 -0.55 8.43 8.20 1jknA17 GLY 46 HA2 0.04 0.09 0.85 -0.51 4.01 4.48 1jknA17 GLY 46 HA3 0.03 0.07 0.37 -0.51 4.01 3.97 1jknA17 ILE 47 H 0.04 0.25 -0.23 -0.55 8.25 7.76 1jknA17 ILE 47 HA 0.02 0.01 0.30 -0.75 4.18 3.76 1jknA17 ILE 47 HB 0.06 -0.05 -0.13 -0.04 1.89 1.73 1jknA17 ILE 47 HG12 0.06 -0.03 -0.17 -0.04 1.49 1.31 1jknA17 ILE 47 HG13 0.12 -0.08 -0.33 -0.04 1.21 0.88 1jknA17 ILE 47 HG23 0.06 0.06 -0.07 -0.04 0.93 0.94 1jknA17 ILE 47 HD13 0.22 0.01 -0.09 -0.04 0.88 0.98 1jknA17 ASP 48 H 0.01 0.04 0.08 -0.55 8.40 7.99 1jknA17 ASP 48 HA 0.00 0.20 0.65 -0.75 4.63 4.74 1jknA17 ASP 48 HB2 0.00 -0.08 0.02 -0.04 2.71 2.62 1jknA17 ASP 48 HB3 0.00 0.09 -0.15 -0.04 2.70 2.60 1jknA17 GLU 49 H 0.01 0.17 0.08 -0.55 8.60 8.32 1jknA17 GLU 49 HA 0.01 0.00 0.37 -0.75 4.29 3.91 1jknA17 GLU 49 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1jknA17 GLU 49 HB3 0.01 0.02 0.06 -0.04 1.99 2.05 1jknA17 GLU 49 HG2 0.01 -0.01 0.13 -0.04 2.34 2.43 1jknA17 GLU 49 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 1jknA17 GLY 50 H 0.01 0.13 0.33 -0.55 8.43 8.36 1jknA17 GLY 50 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1jknA17 GLY 50 HA3 0.01 0.11 0.62 -0.51 4.01 4.25 1jknA17 GLU 51 H 0.03 0.35 0.16 -0.55 8.60 8.59 1jknA17 GLU 51 HA 0.02 0.18 0.89 -0.75 4.29 4.62 1jknA17 GLU 51 HB2 0.01 0.03 -0.17 -0.04 2.09 1.92 1jknA17 GLU 51 HB3 0.02 -0.14 0.10 -0.04 1.99 1.93 1jknA17 GLU 51 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.19 1jknA17 GLU 51 HG3 0.00 -0.11 0.08 -0.04 2.34 2.27 1jknA17 ASP 52 H 0.01 0.15 0.13 -0.55 8.40 8.15 1jknA17 ASP 52 HA 0.07 0.21 0.50 -0.75 4.63 4.65 1jknA17 ASP 52 HB2 0.01 0.09 0.14 -0.04 2.71 2.91 1jknA17 ASP 52 HB3 -0.02 -0.19 0.04 -0.04 2.70 2.49 1jknA17 PRO 53 HA 0.07 0.09 0.39 -0.51 4.44 4.48 1jknA17 PRO 53 HB2 0.19 0.03 0.14 -0.04 2.28 2.60 1jknA17 PRO 53 HB3 -0.00 0.07 0.15 -0.04 2.02 2.20 1jknA17 PRO 53 HG2 0.15 0.10 0.12 -0.04 2.03 2.36 1jknA17 PRO 53 HG3 0.41 0.10 0.14 -0.04 2.03 2.64 1jknA17 PRO 53 HD2 0.11 0.08 0.24 -0.04 3.68 4.07 1jknA17 PRO 53 HD3 0.17 0.24 0.29 -0.04 3.65 4.30 1jknA17 ARG 54 H -0.09 0.20 -0.02 -0.55 8.46 7.99 1jknA17 ARG 54 HA -1.78 0.14 0.38 -0.75 4.34 2.33 1jknA17 ARG 54 HB2 -0.21 0.05 0.10 -0.04 1.90 1.80 1jknA17 ARG 54 HB3 -0.19 -0.01 -0.01 -0.04 1.80 1.54 1jknA17 ARG 54 HG2 -0.40 -0.02 0.08 -0.04 1.67 1.28 1jknA17 ARG 54 HG3 -0.47 0.05 0.06 -0.04 1.67 1.27 1jknA17 ARG 54 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.14 1jknA17 ARG 54 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 1jknA17 ASN 55 H -0.14 0.05 -0.77 -0.55 8.53 7.13 1jknA17 ASN 55 HA -0.09 0.16 0.60 -0.75 4.76 4.68 1jknA17 ASN 55 HB2 -0.04 0.06 0.11 -0.04 2.88 2.97 1jknA17 ASN 55 HB3 -0.04 0.04 -0.01 -0.04 2.79 2.74 1jknA17 ASN 55 HD21 -0.02 0.03 0.01 -0.04 7.03 7.00 1jknA17 ASN 55 HD22 -0.02 0.03 -0.01 -0.04 7.74 7.71 1jknA17 ALA 56 H -0.06 0.74 0.07 -0.55 8.40 8.60 1jknA17 ALA 56 HA -0.04 0.04 0.33 -0.75 4.34 3.92 1jknA17 ALA 56 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1jknA17 ALA 57 H -0.15 0.44 -0.48 -0.55 8.40 7.67 1jknA17 ALA 57 HA -0.10 0.05 0.29 -0.75 4.34 3.82 1jknA17 ALA 57 HB3 -0.12 0.05 -0.10 -0.04 1.41 1.20 1jknA17 ILE 58 H -0.09 0.36 -0.19 -0.55 8.25 7.79 1jknA17 ILE 58 HA -0.12 0.03 0.29 -0.75 4.18 3.62 1jknA17 ILE 58 HB -0.02 0.04 0.15 -0.04 1.89 2.02 1jknA17 ILE 58 HG12 0.43 -0.04 0.05 -0.04 1.49 1.89 1jknA17 ILE 58 HG13 0.15 0.05 0.18 -0.04 1.21 1.54 1jknA17 ILE 58 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.92 1jknA17 ILE 58 HD13 -0.05 -0.06 0.03 -0.04 0.88 0.76 1jknA17 ARG 59 H -0.06 0.35 -0.67 -0.55 8.46 7.53 1jknA17 ARG 59 HA -0.04 0.10 0.50 -0.75 4.34 4.15 1jknA17 ARG 59 HB2 -0.04 0.12 0.00 -0.04 1.90 1.94 1jknA17 ARG 59 HB3 -0.04 0.02 0.01 -0.04 1.80 1.76 1jknA17 ARG 59 HG2 -0.03 -0.01 -0.16 -0.04 1.67 1.43 1jknA17 ARG 59 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.58 1jknA17 ARG 59 HD2 -0.02 0.00 -0.07 -0.04 3.22 3.09 1jknA17 ARG 59 HD3 -0.02 -0.02 -0.09 -0.04 3.22 3.06 1jknA17 GLU 60 H -0.06 0.66 -0.08 -0.55 8.60 8.57 1jknA17 GLU 60 HA -0.04 -0.00 0.31 -0.75 4.29 3.80 1jknA17 GLU 60 HB2 -0.07 0.08 0.19 -0.04 2.09 2.25 1jknA17 GLU 60 HB3 -0.05 -0.08 -0.20 -0.04 1.99 1.62 1jknA17 GLU 60 HG2 -0.04 0.08 0.01 -0.04 2.34 2.35 1jknA17 GLU 60 HG3 -0.04 -0.11 -0.25 -0.04 2.34 1.90 1jknA17 LEU 61 H -0.11 0.82 -0.29 -0.55 8.37 8.24 1jknA17 LEU 61 HA -0.03 -0.00 0.32 -0.75 4.35 3.88 1jknA17 LEU 61 HB2 -0.22 -0.02 -0.05 -0.04 1.64 1.31 1jknA17 LEU 61 HB3 -0.25 0.20 -0.02 -0.04 1.64 1.53 1jknA17 LEU 61 HG -0.11 0.12 -0.39 -0.04 1.64 1.22 1jknA17 LEU 61 HD13 -0.00 -0.08 -0.15 -0.04 0.93 0.67 1jknA17 LEU 61 HD23 -0.45 0.02 -0.18 -0.04 0.89 0.24 1jknA17 ARG 62 H -0.07 0.42 -0.32 -0.55 8.46 7.94 1jknA17 ARG 62 HA -0.01 -0.16 0.21 -0.75 4.34 3.64 1jknA17 ARG 62 HB2 -0.03 0.13 0.00 -0.04 1.90 1.97 1jknA17 ARG 62 HB3 -0.03 0.15 0.06 -0.04 1.80 1.95 1jknA17 ARG 62 HG2 -0.01 -0.04 -0.05 -0.04 1.67 1.54 1jknA17 ARG 62 HG3 -0.00 0.01 -0.07 -0.04 1.67 1.57 1jknA17 ARG 62 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1jknA17 ARG 62 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1jknA17 GLU 63 H -0.02 0.28 -0.98 -0.55 8.60 7.33 1jknA17 GLU 63 HA -0.01 -0.06 0.78 -0.75 4.29 4.25 1jknA17 GLU 63 HB2 -0.03 0.15 0.17 -0.04 2.09 2.35 1jknA17 GLU 63 HB3 -0.03 -0.04 -0.01 -0.04 1.99 1.87 1jknA17 GLU 63 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 1jknA17 GLU 63 HG3 -0.02 0.08 -0.17 -0.04 2.34 2.19 1jknA17 GLU 64 H 0.01 0.53 0.17 -0.55 8.60 8.76 1jknA17 GLU 64 HA 0.00 0.25 0.65 -0.75 4.29 4.44 1jknA17 GLU 64 HB2 0.11 -0.08 0.04 -0.04 2.09 2.12 1jknA17 GLU 64 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 1jknA17 GLU 64 HG2 -0.04 0.01 0.01 -0.04 2.34 2.28 1jknA17 GLU 64 HG3 -0.01 0.08 0.04 -0.04 2.34 2.41 1jknA17 THR 65 H 0.06 0.57 0.12 -0.55 8.28 8.49 1jknA17 THR 65 HA 0.17 0.24 0.61 -0.75 4.39 4.66 1jknA17 THR 65 HB 0.11 -0.19 -0.17 -0.04 4.32 4.03 1jknA17 THR 65 HG23 0.34 0.00 -0.15 -0.04 1.22 1.37 1jknA17 GLY 66 H 0.03 0.19 -0.06 -0.55 8.43 8.05 1jknA17 GLY 66 HA2 0.01 0.32 0.34 -0.51 4.01 4.17 1jknA17 GLY 66 HA3 0.03 0.13 0.29 -0.51 4.01 3.95 1jknA17 VAL 67 H 0.02 0.00 -0.71 -0.55 8.24 7.00 1jknA17 VAL 67 HA 0.07 0.05 0.17 -0.75 4.13 3.67 1jknA17 VAL 67 HB -0.02 -0.01 -0.15 -0.04 2.12 1.91 1jknA17 VAL 67 HG13 0.19 -0.04 -0.44 -0.04 0.97 0.65 1jknA17 VAL 67 HG23 -0.23 0.01 -0.23 -0.04 0.95 0.46 1jknA17 THR 68 H 0.04 0.14 0.23 -0.55 8.28 8.13 1jknA17 THR 68 HA 0.00 0.20 0.65 -0.75 4.39 4.49 1jknA17 THR 68 HB -0.02 -0.03 -0.03 -0.04 4.32 4.20 1jknA17 THR 68 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 1jknA17 SER 69 H -0.05 0.00 -0.05 -0.55 8.46 7.82 1jknA17 SER 69 HA -0.09 0.24 0.60 -0.75 4.49 4.49 1jknA17 SER 69 HB2 -0.61 -0.21 -0.09 -0.04 3.95 3.00 1jknA17 SER 69 HB3 -0.25 0.39 -0.47 -0.04 3.93 3.56 1jknA17 ALA 70 H 0.03 0.57 -0.19 -0.55 8.40 8.27 1jknA17 ALA 70 HA 0.14 0.23 0.62 -0.75 4.34 4.57 1jknA17 ALA 70 HB3 0.20 0.02 -0.32 -0.04 1.41 1.27 1jknA17 GLU 71 H 0.12 0.51 0.18 -0.55 8.60 8.87 1jknA17 GLU 71 HA 0.07 0.20 0.97 -0.75 4.29 4.77 1jknA17 GLU 71 HB2 -0.03 0.00 -0.01 -0.04 2.09 2.00 1jknA17 GLU 71 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 1jknA17 GLU 71 HG2 0.01 -0.08 -0.21 -0.04 2.34 2.01 1jknA17 GLU 71 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 1jknA17 VAL 72 H -0.26 0.14 0.16 -0.55 8.24 7.73 1jknA17 VAL 72 HA -0.85 0.39 0.81 -0.75 4.13 3.72 1jknA17 VAL 72 HB -0.33 -0.06 0.17 -0.04 2.12 1.86 1jknA17 VAL 72 HG13 -0.23 0.01 -0.08 -0.04 0.97 0.62 1jknA17 VAL 72 HG23 -1.24 0.03 0.04 -0.04 0.95 -0.27 1jknA17 ILE 73 H -0.41 0.21 -0.00 -0.55 8.25 7.49 1jknA17 ILE 73 HA -0.20 0.20 0.81 -0.75 4.18 4.23 1jknA17 ILE 73 HB -0.36 0.01 -0.10 -0.04 1.89 1.40 1jknA17 ILE 73 HG12 -0.17 -0.07 -0.06 -0.04 1.49 1.15 1jknA17 ILE 73 HG13 -0.07 0.03 -0.09 -0.04 1.21 1.04 1jknA17 ILE 73 HG23 0.01 0.02 0.05 -0.04 0.93 0.96 1jknA17 ILE 73 HD13 -0.08 0.06 -0.24 -0.04 0.88 0.59 1jknA17 ALA 74 H -0.54 0.12 0.16 -0.55 8.40 7.59 1jknA17 ALA 74 HA -0.40 0.20 0.60 -0.75 4.34 3.98 1jknA17 ALA 74 HB3 -1.00 0.03 -0.09 -0.04 1.41 0.32 1jknA17 GLU 75 H -0.10 0.30 0.07 -0.55 8.60 8.32 1jknA17 GLU 75 HA -0.30 0.08 0.87 -0.75 4.29 4.19 1jknA17 GLU 75 HB2 -0.12 0.02 -0.09 -0.04 2.09 1.85 1jknA17 GLU 75 HB3 -0.15 -0.02 0.02 -0.04 1.99 1.80 1jknA17 GLU 75 HG2 -0.44 0.15 -0.41 -0.04 2.34 1.61 1jknA17 GLU 75 HG3 -1.59 0.01 -0.06 -0.04 2.34 0.66 1jknA17 VAL 76 H 0.00 0.48 0.20 -0.55 8.24 8.37 1jknA17 VAL 76 HA -0.14 0.08 0.45 -0.75 4.13 3.77 1jknA17 VAL 76 HB -0.06 0.07 0.23 -0.04 2.12 2.32 1jknA17 VAL 76 HG13 -0.02 0.00 0.01 -0.04 0.97 0.93 1jknA17 VAL 76 HG23 -0.25 -0.01 0.00 -0.04 0.95 0.65 1jknA17 PRO 77 HA -0.20 0.09 0.43 -0.51 4.44 4.25 1jknA17 PRO 77 HB2 -0.23 -0.00 0.05 -0.04 2.28 2.06 1jknA17 PRO 77 HB3 -0.19 0.04 0.16 -0.04 2.02 1.99 1jknA17 PRO 77 HG2 -1.13 -0.01 0.05 -0.04 2.03 0.90 1jknA17 PRO 77 HG3 -0.35 0.05 0.10 -0.04 2.03 1.79 1jknA17 PRO 77 HD2 -0.62 0.05 0.27 -0.04 3.68 3.34 1jknA17 PRO 77 HD3 -0.25 0.23 0.28 -0.04 3.65 3.87 1jknA17 TYR 78 H -0.42 0.14 -0.33 -0.55 8.29 7.13 1jknA17 TYR 78 HA 0.09 0.19 0.94 -0.75 4.56 5.03 1jknA17 TYR 78 HB2 0.11 -0.38 0.10 -0.04 3.06 2.84 1jknA17 TYR 78 HB3 0.08 0.16 -0.01 -0.04 2.98 3.17 1jknA17 TYR 78 HD2 0.01 0.02 -0.07 -0.04 7.15 7.07 1jknA17 TYR 78 HE2 -0.04 0.02 -0.03 -0.04 6.85 6.76 1jknA17 TRP 79 H 0.63 -0.10 0.16 -0.55 7.97 8.11 1jknA17 TRP 79 HA 0.17 0.24 0.41 -0.75 4.62 4.68 1jknA17 TRP 79 HB2 0.07 -0.03 -0.19 -0.04 3.23 3.04 1jknA17 TRP 79 HB3 0.09 0.04 -0.35 -0.04 3.23 2.97 1jknA17 TRP 79 HD1 0.09 -0.19 -0.12 -0.04 7.22 6.96 1jknA17 TRP 79 HE1 0.06 0.10 -0.11 -0.04 10.20 10.21 1jknA17 TRP 79 HE3 0.07 0.03 -0.42 -0.04 7.59 7.23 1jknA17 TRP 79 HZ2 0.06 0.02 0.01 -0.04 7.44 7.49 1jknA17 TRP 79 HZ3 0.05 0.08 0.15 -0.04 7.13 7.37 1jknA17 TRP 79 HH2 0.06 -0.02 0.06 -0.04 7.19 7.25 1jknA17 LEU 80 H 0.39 0.84 0.30 -0.55 8.37 9.36 1jknA17 LEU 80 HA 0.14 0.05 0.77 -0.75 4.35 4.55 1jknA17 LEU 80 HB2 0.41 0.00 0.21 -0.04 1.64 2.22 1jknA17 LEU 80 HB3 0.14 -0.02 0.02 -0.04 1.64 1.75 1jknA17 LEU 80 HG 0.24 -0.05 0.11 -0.04 1.64 1.90 1jknA17 LEU 80 HD13 -0.12 0.04 0.13 -0.04 0.93 0.94 1jknA17 LEU 80 HD23 0.12 0.02 -0.60 -0.04 0.89 0.39 1jknA17 THR 81 H 0.05 0.18 0.01 -0.55 8.28 7.97 1jknA17 THR 81 HA -0.19 0.44 0.92 -0.75 4.39 4.81 1jknA17 THR 81 HB -1.14 -0.05 -0.21 -0.04 4.32 2.87 1jknA17 THR 81 HG23 -0.12 -0.01 -0.26 -0.04 1.22 0.79 1jknA17 TYR 82 H -0.60 0.26 0.20 -0.55 8.29 7.60 1jknA17 TYR 82 HA -0.10 0.19 0.89 -0.75 4.56 4.78 1jknA17 TYR 82 HB2 -0.01 0.15 0.12 -0.04 3.06 3.28 1jknA17 TYR 82 HB3 0.02 0.04 0.04 -0.04 2.98 3.04 1jknA17 TYR 82 HD2 0.07 -0.05 -0.30 -0.04 7.15 6.82 1jknA17 TYR 82 HE2 0.43 0.02 -0.05 -0.04 6.85 7.21 1jknA17 ASP 83 H -0.01 0.20 0.22 -0.55 8.40 8.26 1jknA17 ASP 83 HA -0.44 0.25 1.09 -0.75 4.63 4.78 1jknA17 ASP 83 HB2 -0.05 -0.04 -0.00 -0.04 2.71 2.57 1jknA17 ASP 83 HB3 -0.05 0.18 0.17 -0.04 2.70 2.96 1jknA17 PHE 84 H -0.29 0.30 0.24 -0.55 8.34 8.04 1jknA17 PHE 84 HA -0.63 0.18 0.88 -0.75 4.62 4.29 1jknA17 PHE 84 HB2 -0.19 -0.01 0.03 -0.04 3.15 2.94 1jknA17 PHE 84 HB3 -0.33 -0.08 0.08 -0.04 3.06 2.69 1jknA17 PHE 84 HD2 -0.26 0.03 -0.06 -0.04 7.28 6.95 1jknA17 PHE 84 HE2 0.06 0.03 -0.13 -0.04 7.38 7.30 1jknA17 PHE 84 HZ 0.00 0.02 -0.14 -0.04 7.32 7.16 1jknA17 PRO 85 HA -0.03 0.21 0.43 -0.51 4.44 4.54 1jknA17 PRO 85 HB2 -0.01 -0.10 0.16 -0.04 2.28 2.29 1jknA17 PRO 85 HB3 0.01 0.13 0.19 -0.04 2.02 2.30 1jknA17 PRO 85 HG2 -0.06 -0.22 0.15 -0.04 2.03 1.87 1jknA17 PRO 85 HG3 0.01 0.14 0.13 -0.04 2.03 2.27 1jknA17 PRO 85 HD2 -0.26 0.09 0.27 -0.04 3.68 3.74 1jknA17 PRO 85 HD3 -0.58 0.22 0.24 -0.04 3.65 3.50 1jknA17 PRO 86 HA -0.01 0.14 0.43 -0.51 4.44 4.49 1jknA17 PRO 86 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1jknA17 PRO 86 HB3 -0.01 0.08 0.14 -0.04 2.02 2.20 1jknA17 PRO 86 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1jknA17 PRO 86 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1jknA17 PRO 86 HD2 0.00 0.10 0.22 -0.04 3.68 3.96 1jknA17 PRO 86 HD3 -0.00 0.17 0.27 -0.04 3.65 4.04 1jknA17 LYS 87 H -0.02 -0.01 -0.49 -0.55 8.42 7.35 1jknA17 LYS 87 HA -0.03 0.26 0.78 -0.75 4.32 4.58 1jknA17 LYS 87 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.83 1jknA17 LYS 87 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 1jknA17 LYS 87 HG2 -0.01 -0.06 -0.12 -0.04 1.46 1.24 1jknA17 LYS 87 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.44 1jknA17 LYS 87 HD2 -0.01 0.04 0.03 -0.04 1.69 1.70 1jknA17 LYS 87 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1jknA17 LYS 87 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1jknA17 LYS 87 HE3 -0.01 0.03 0.00 -0.04 2.99 2.97 1jknA17 VAL 88 H -0.05 0.00 -0.09 -0.55 8.24 7.54 1jknA17 VAL 88 HA -0.15 0.18 0.61 -0.75 4.13 4.02 1jknA17 VAL 88 HB -0.12 -0.00 0.15 -0.04 2.12 2.11 1jknA17 VAL 88 HG13 -0.47 0.02 -0.03 -0.04 0.97 0.44 1jknA17 VAL 88 HG23 -0.06 -0.00 0.03 -0.04 0.95 0.88 1jknA17 ARG 89 H -0.04 0.71 0.00 -0.55 8.46 8.58 1jknA17 ARG 89 HA -0.03 0.07 0.41 -0.75 4.34 4.04 1jknA17 ARG 89 HB2 0.04 0.27 -0.00 -0.04 1.90 2.17 1jknA17 ARG 89 HB3 0.00 -0.04 -0.02 -0.04 1.80 1.70 1jknA17 ARG 89 HG2 0.07 -0.00 0.05 -0.04 1.67 1.75 1jknA17 ARG 89 HG3 0.13 0.01 0.10 -0.04 1.67 1.87 1jknA17 ARG 89 HD2 0.01 -0.05 -0.06 -0.04 3.22 3.08 1jknA17 ARG 89 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 1jknA17 GLU 90 H -0.04 0.11 -0.47 -0.55 8.60 7.66 1jknA17 GLU 90 HA -0.03 0.09 0.37 -0.75 4.29 3.96 1jknA17 GLU 90 HB2 -0.02 0.02 0.12 -0.04 2.09 2.16 1jknA17 GLU 90 HB3 -0.03 0.08 0.05 -0.04 1.99 2.05 1jknA17 GLU 90 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.15 1jknA17 GLU 90 HG3 -0.02 -0.03 0.07 -0.04 2.34 2.31 1jknA17 LYS 91 H -0.09 0.04 -0.83 -0.55 8.42 6.99 1jknA17 LYS 91 HA -0.05 0.10 0.59 -0.75 4.32 4.21 1jknA17 LYS 91 HB2 -0.06 0.12 0.17 -0.04 1.87 2.05 1jknA17 LYS 91 HB3 -0.13 -0.01 0.30 -0.04 1.79 1.91 1jknA17 LYS 91 HG2 -0.05 -0.09 -0.04 -0.04 1.46 1.24 1jknA17 LYS 91 HG3 -0.04 -0.00 0.03 -0.04 1.46 1.40 1jknA17 LYS 91 HD2 -0.19 0.02 0.02 -0.04 1.69 1.49 1jknA17 LYS 91 HD3 -0.09 -0.03 -0.10 -0.04 1.68 1.42 1jknA17 LYS 91 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.85 1jknA17 LYS 91 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1jknA17 LEU 92 H -0.21 0.91 0.10 -0.55 8.37 8.62 1jknA17 LEU 92 HA -0.24 -0.06 0.49 -0.75 4.35 3.79 1jknA17 LEU 92 HB2 -0.31 0.12 0.19 -0.04 1.64 1.59 1jknA17 LEU 92 HB3 -0.46 -0.05 0.03 -0.04 1.64 1.12 1jknA17 LEU 92 HG -0.66 0.18 0.10 -0.04 1.64 1.22 1jknA17 LEU 92 HD13 -1.43 -0.01 -0.07 -0.04 0.93 -0.63 1jknA17 LEU 92 HD23 -1.75 -0.01 0.01 -0.04 0.89 -0.91 1jknA17 ASN 93 H -0.07 0.55 -0.17 -0.55 8.53 8.30 1jknA17 ASN 93 HA -0.01 0.20 0.44 -0.75 4.76 4.63 1jknA17 ASN 93 HB2 -0.04 0.11 0.12 -0.04 2.88 3.03 1jknA17 ASN 93 HB3 -0.03 -0.02 -0.08 -0.04 2.79 2.61 1jknA17 ASN 93 HD21 -0.02 0.22 0.07 -0.04 7.03 7.25 1jknA17 ASN 93 HD22 -0.04 -0.11 0.03 -0.04 7.74 7.58 1jknA17 ILE 94 H -0.01 0.19 -0.75 -0.55 8.25 7.12 1jknA17 ILE 94 HA 0.01 0.13 0.76 -0.75 4.18 4.33 1jknA17 ILE 94 HB -0.00 0.05 0.14 -0.04 1.89 2.04 1jknA17 ILE 94 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.37 1jknA17 ILE 94 HG13 -0.02 -0.09 -0.17 -0.04 1.21 0.89 1jknA17 ILE 94 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1jknA17 ILE 94 HD13 -0.02 -0.02 0.10 -0.04 0.88 0.90 1jknA17 GLN 95 H 0.03 0.79 0.26 -0.55 8.47 9.00 1jknA17 GLN 95 HA 0.08 0.04 0.47 -0.75 4.36 4.20 1jknA17 GLN 95 HB2 0.04 0.11 0.08 -0.04 2.15 2.35 1jknA17 GLN 95 HB3 0.28 -0.02 -0.01 -0.04 2.02 2.23 1jknA17 GLN 95 HG2 0.04 -0.01 0.04 -0.04 2.40 2.43 1jknA17 GLN 95 HG3 0.04 -0.05 -0.00 -0.04 2.39 2.34 1jknA17 GLN 95 HE21 0.20 -0.03 -0.05 -0.04 6.97 7.05 1jknA17 GLN 95 HE22 0.10 0.01 -0.02 -0.04 7.69 7.73 1jknA17 TRP 96 H 0.28 0.20 0.24 -0.55 7.97 8.14 1jknA17 TRP 96 HA -0.01 0.08 0.54 -0.75 4.62 4.48 1jknA17 TRP 96 HB2 -0.01 -0.03 0.08 -0.04 3.23 3.23 1jknA17 TRP 96 HB3 0.03 -0.03 -0.07 -0.04 3.23 3.12 1jknA17 TRP 96 HD1 -0.04 -0.05 -0.18 -0.04 7.22 6.91 1jknA17 TRP 96 HE1 -0.05 0.01 -0.03 -0.04 10.20 10.08 1jknA17 TRP 96 HE3 0.08 -0.01 -0.06 -0.04 7.59 7.56 1jknA17 TRP 96 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.36 1jknA17 TRP 96 HZ3 0.12 -0.02 -0.07 -0.04 7.13 7.11 1jknA17 TRP 96 HH2 0.07 0.00 -0.05 -0.04 7.19 7.17 1jknA17 GLY 97 H 0.16 0.50 -0.31 -0.55 8.43 8.23 1jknA17 GLY 97 HA2 0.04 0.35 0.27 -0.51 4.01 4.15 1jknA17 GLY 97 HA3 0.06 0.07 0.51 -0.51 4.01 4.13 1jknA17 SER 98 H 0.11 0.10 -0.09 -0.55 8.46 8.03 1jknA17 SER 98 HA -0.12 0.20 0.91 -0.75 4.49 4.74 1jknA17 SER 98 HB2 0.25 -0.08 -0.09 -0.04 3.95 3.98 1jknA17 SER 98 HB3 0.35 0.03 -0.00 -0.04 3.93 4.27 1jknA17 ASP 99 H -0.87 0.17 0.06 -0.55 8.40 7.22 1jknA17 ASP 99 HA -0.21 0.24 0.86 -0.75 4.63 4.77 1jknA17 ASP 99 HB2 -0.28 -0.01 0.17 -0.04 2.71 2.55 1jknA17 ASP 99 HB3 -0.28 0.05 -0.03 -0.04 2.70 2.40 1jknA17 TRP 100 H -0.11 0.12 -0.29 -0.55 7.97 7.15 1jknA17 TRP 100 HA -0.01 0.24 0.93 -0.75 4.62 5.03 1jknA17 TRP 100 HB2 0.12 0.05 0.06 -0.04 3.23 3.42 1jknA17 TRP 100 HB3 0.06 0.06 0.25 -0.04 3.23 3.56 1jknA17 TRP 100 HD1 0.15 0.04 -0.01 -0.04 7.22 7.36 1jknA17 TRP 100 HE1 0.08 0.07 -0.00 -0.04 10.20 10.30 1jknA17 TRP 100 HE3 -0.02 0.25 0.03 -0.04 7.59 7.81 1jknA17 TRP 100 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 1jknA17 TRP 100 HZ3 -0.02 -0.04 -0.05 -0.04 7.13 6.98 1jknA17 TRP 100 HH2 0.00 -0.00 -0.03 -0.04 7.19 7.12 1jknA17 LYS 101 H 0.17 0.29 0.11 -0.55 8.42 8.44 1jknA17 LYS 101 HA 0.08 0.11 0.47 -0.75 4.32 4.23 1jknA17 LYS 101 HB2 -0.13 -0.03 -0.07 -0.04 1.87 1.60 1jknA17 LYS 101 HB3 0.04 -0.00 0.03 -0.04 1.79 1.81 1jknA17 LYS 101 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.37 1jknA17 LYS 101 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 1jknA17 LYS 101 HD2 -0.32 -0.07 -0.04 -0.04 1.69 1.22 1jknA17 LYS 101 HD3 -0.21 0.03 0.02 -0.04 1.68 1.48 1jknA17 LYS 101 HE2 0.01 0.06 0.06 -0.04 2.99 3.09 1jknA17 LYS 101 HE3 0.13 0.19 0.25 -0.04 2.99 3.53 1jknA17 GLY 102 H 0.33 0.06 -0.19 -0.55 8.43 8.09 1jknA17 GLY 102 HA2 -0.17 0.07 0.47 -0.51 4.01 3.88 1jknA17 GLY 102 HA3 -0.01 0.21 0.41 -0.51 4.01 4.11 1jknA17 GLN 103 H -0.40 0.31 0.16 -0.55 8.47 7.99 1jknA17 GLN 103 HA -0.01 0.03 0.63 -0.75 4.36 4.26 1jknA17 GLN 103 HB2 -0.27 -0.03 -0.03 -0.04 2.15 1.78 1jknA17 GLN 103 HB3 0.00 0.05 -0.15 -0.04 2.02 1.88 1jknA17 GLN 103 HG2 0.12 0.08 0.11 -0.04 2.40 2.67 1jknA17 GLN 103 HG3 0.20 -0.06 -0.51 -0.04 2.39 1.98 1jknA17 GLN 103 HE21 0.34 -0.03 -0.16 -0.04 6.97 7.08 1jknA17 GLN 103 HE22 0.43 -0.00 -0.17 -0.04 7.69 7.92 1jknA17 ALA 104 H -0.01 0.26 -0.04 -0.55 8.40 8.07 1jknA17 ALA 104 HA 0.02 0.20 0.54 -0.75 4.34 4.34 1jknA17 ALA 104 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.28 1jknA17 GLN 105 H 0.35 0.67 0.22 -0.55 8.47 9.16 1jknA17 GLN 105 HA 0.50 0.39 0.99 -0.75 4.36 5.49 1jknA17 GLN 105 HB2 -0.03 -0.18 -0.42 -0.04 2.15 1.48 1jknA17 GLN 105 HB3 0.15 -0.08 -0.64 -0.04 2.02 1.41 1jknA17 GLN 105 HG2 0.53 0.21 0.11 -0.04 2.40 3.21 1jknA17 GLN 105 HG3 0.29 -0.07 -0.22 -0.04 2.39 2.35 1jknA17 GLN 105 HE21 0.28 0.01 -0.22 -0.04 6.97 7.00 1jknA17 GLN 105 HE22 -0.00 -0.01 -0.34 -0.04 7.69 7.29 1jknA17 LYS 106 H -0.07 0.31 0.21 -0.55 8.42 8.32 1jknA17 LYS 106 HA -0.13 0.19 0.89 -0.75 4.32 4.52 1jknA17 LYS 106 HB2 -0.84 -0.07 0.18 -0.04 1.87 1.11 1jknA17 LYS 106 HB3 -0.65 0.12 0.01 -0.04 1.79 1.23 1jknA17 LYS 106 HG2 -1.68 -0.14 -0.32 -0.04 1.46 -0.73 1jknA17 LYS 106 HG3 -2.95 -0.02 -0.11 -0.04 1.46 -1.65 1jknA17 LYS 106 HD2 -0.51 0.25 -0.24 -0.04 1.69 1.14 1jknA17 LYS 106 HD3 -0.66 -0.27 -0.67 -0.04 1.68 0.03 1jknA17 LYS 106 HE2 -0.57 -0.13 -0.08 -0.04 2.99 2.16 1jknA17 LYS 106 HE3 -0.38 0.27 -0.07 -0.04 2.99 2.77 1jknA17 TRP 107 H 0.43 0.24 0.13 -0.55 7.97 8.22 1jknA17 TRP 107 HA 0.21 0.02 0.51 -0.75 4.62 4.61 1jknA17 TRP 107 HB2 -0.03 0.02 0.13 -0.04 3.23 3.31 1jknA17 TRP 107 HB3 0.13 0.02 -0.10 -0.04 3.23 3.24 1jknA17 TRP 107 HD1 0.09 0.09 0.01 -0.04 7.22 7.38 1jknA17 TRP 107 HE1 0.28 0.05 -0.07 -0.04 10.20 10.42 1jknA17 TRP 107 HE3 0.06 -0.01 -0.27 -0.04 7.59 7.32 1jknA17 TRP 107 HZ2 0.18 0.01 -0.13 -0.04 7.44 7.47 1jknA17 TRP 107 HZ3 -0.11 0.06 -0.22 -0.04 7.13 6.82 1jknA17 TRP 107 HH2 -0.03 0.06 -0.23 -0.04 7.19 6.95 1jknA17 PHE 108 H 0.53 0.59 0.27 -0.55 8.34 9.18 1jknA17 PHE 108 HA 0.15 0.09 1.07 -0.75 4.62 5.17 1jknA17 PHE 108 HB2 0.32 0.01 0.21 -0.04 3.15 3.65 1jknA17 PHE 108 HB3 -0.16 0.11 0.13 -0.04 3.06 3.09 1jknA17 PHE 108 HD2 -0.07 0.09 0.09 -0.04 7.28 7.35 1jknA17 PHE 108 HE2 -0.13 -0.03 -0.03 -0.04 7.38 7.15 1jknA17 PHE 108 HZ -0.13 -0.12 -0.02 -0.04 7.32 7.02 1jknA17 LEU 109 H -0.56 0.59 0.21 -0.55 8.37 8.05 1jknA17 LEU 109 HA -0.12 0.29 0.71 -0.75 4.35 4.48 1jknA17 LEU 109 HB2 -2.75 0.02 0.01 -0.04 1.64 -1.12 1jknA17 LEU 109 HB3 -0.88 -0.27 0.15 -0.04 1.64 0.60 1jknA17 LEU 109 HG -0.22 -0.04 -0.04 -0.04 1.64 1.31 1jknA17 LEU 109 HD13 0.11 0.02 -0.10 -0.04 0.93 0.92 1jknA17 LEU 109 HD23 -0.32 0.03 -0.15 -0.04 0.89 0.41 1jknA17 PHE 110 H 0.13 0.53 0.40 -0.55 8.34 8.85 1jknA17 PHE 110 HA -0.04 0.27 0.80 -0.75 4.62 4.90 1jknA17 PHE 110 HB2 0.09 -0.04 -0.26 -0.04 3.15 2.90 1jknA17 PHE 110 HB3 0.06 -0.07 -0.30 -0.04 3.06 2.71 1jknA17 PHE 110 HD2 0.05 0.02 -0.69 -0.04 7.28 6.62 1jknA17 PHE 110 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 1jknA17 PHE 110 HZ -0.14 -0.04 -0.09 -0.04 7.32 7.01 1jknA17 LYS 111 H 0.03 0.93 0.32 -0.55 8.42 9.15 1jknA17 LYS 111 HA 0.08 0.12 0.87 -0.75 4.32 4.63 1jknA17 LYS 111 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1jknA17 LYS 111 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.83 1jknA17 LYS 111 HG2 -0.01 -0.02 -0.26 -0.04 1.46 1.13 1jknA17 LYS 111 HG3 0.01 0.03 -0.08 -0.04 1.46 1.37 1jknA17 LYS 111 HD2 -0.01 0.05 -0.04 -0.04 1.69 1.65 1jknA17 LYS 111 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 1jknA17 LYS 111 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1jknA17 LYS 111 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.93 1jknA17 PHE 112 H 0.18 0.53 0.33 -0.55 8.34 8.83 1jknA17 PHE 112 HA 0.00 0.15 0.59 -0.75 4.62 4.61 1jknA17 PHE 112 HB2 0.02 0.12 0.15 -0.04 3.15 3.40 1jknA17 PHE 112 HB3 -0.09 -0.11 0.19 -0.04 3.06 3.01 1jknA17 PHE 112 HD2 -0.05 0.02 -0.11 -0.04 7.28 7.10 1jknA17 PHE 112 HE2 -0.10 -0.10 -0.41 -0.04 7.38 6.72 1jknA17 PHE 112 HZ -0.14 0.05 -0.19 -0.04 7.32 7.00 1jknA17 THR 113 H -0.32 0.89 0.20 -0.55 8.28 8.51 1jknA17 THR 113 HA -0.18 0.19 0.87 -0.75 4.39 4.52 1jknA17 THR 113 HB -0.10 -0.01 0.12 -0.04 4.32 4.29 1jknA17 THR 113 HG23 -0.05 -0.00 -0.31 -0.04 1.22 0.82 1jknA17 GLY 114 H -1.13 0.09 -0.19 -0.55 8.43 6.66 1jknA17 GLY 114 HA2 -0.29 0.24 0.81 -0.51 4.01 4.26 1jknA17 GLY 114 HA3 -0.58 -0.08 0.40 -0.51 4.01 3.24 1jknA17 GLN 115 H -0.14 0.18 0.21 -0.55 8.47 8.17 1jknA17 GLN 115 HA 0.10 0.27 0.95 -0.75 4.36 4.93 1jknA17 GLN 115 HB2 0.06 -0.10 0.04 -0.04 2.15 2.11 1jknA17 GLN 115 HB3 0.07 0.06 0.13 -0.04 2.02 2.24 1jknA17 GLN 115 HG2 -0.05 0.02 -0.52 -0.04 2.40 1.81 1jknA17 GLN 115 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.34 1jknA17 GLN 115 HE21 -0.02 0.06 -0.10 -0.04 6.97 6.87 1jknA17 GLN 115 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1jknA17 ASP 116 H 0.22 0.24 0.16 -0.55 8.40 8.48 1jknA17 ASP 116 HA 0.06 0.07 0.34 -0.75 4.63 4.35 1jknA17 ASP 116 HB2 0.26 -0.01 0.13 -0.04 2.71 3.05 1jknA17 ASP 116 HB3 0.43 0.10 0.04 -0.04 2.70 3.23 1jknA17 GLN 117 H 0.15 -0.08 -0.83 -0.55 8.47 7.16 1jknA17 GLN 117 HA 0.15 0.18 0.46 -0.75 4.36 4.40 1jknA17 GLN 117 HB2 0.10 -0.05 0.02 -0.04 2.15 2.17 1jknA17 GLN 117 HB3 0.07 -0.01 -0.05 -0.04 2.02 1.99 1jknA17 GLN 117 HG2 0.06 -0.01 -0.01 -0.04 2.40 2.40 1jknA17 GLN 117 HG3 0.07 0.05 0.02 -0.04 2.39 2.49 1jknA17 GLN 117 HE21 0.08 0.03 0.05 -0.04 6.97 7.09 1jknA17 GLN 117 HE22 0.09 0.01 0.02 -0.04 7.69 7.76 1jknA17 GLU 118 H 0.15 0.71 -0.08 -0.55 8.60 8.83 1jknA17 GLU 118 HA 0.06 0.16 0.53 -0.75 4.29 4.28 1jknA17 GLU 118 HB2 0.05 -0.14 0.20 -0.04 2.09 2.16 1jknA17 GLU 118 HB3 0.24 -0.02 -0.02 -0.04 1.99 2.16 1jknA17 GLU 118 HG2 0.00 -0.36 0.14 -0.04 2.34 2.08 1jknA17 GLU 118 HG3 0.04 0.21 0.20 -0.04 2.34 2.75 1jknA17 ILE 119 H 0.04 0.10 -0.37 -0.55 8.25 7.47 1jknA17 ILE 119 HA -0.13 0.04 0.33 -0.75 4.18 3.67 1jknA17 ILE 119 HB -0.36 0.11 0.14 -0.04 1.89 1.74 1jknA17 ILE 119 HG12 -0.94 -0.02 -0.14 -0.04 1.49 0.35 1jknA17 ILE 119 HG13 -0.35 -0.06 -0.04 -0.04 1.21 0.73 1jknA17 ILE 119 HG23 -0.72 -0.02 -0.19 -0.04 0.93 -0.04 1jknA17 ILE 119 HD13 -1.76 -0.01 -0.08 -0.04 0.88 -1.01 1jknA17 ASN 120 H 0.05 0.70 0.23 -0.55 8.53 8.96 1jknA17 ASN 120 HA 0.15 0.08 0.90 -0.75 4.76 5.14 1jknA17 ASN 120 HB2 0.08 0.04 -0.08 -0.04 2.88 2.88 1jknA17 ASN 120 HB3 0.07 0.11 0.09 -0.04 2.79 3.01 1jknA17 ASN 120 HD21 0.11 0.08 0.06 -0.04 7.03 7.24 1jknA17 ASN 120 HD22 0.07 -0.02 0.01 -0.04 7.74 7.77 1jknA17 LEU 121 H 0.25 0.20 -0.03 -0.55 8.37 8.24 1jknA17 LEU 121 HA 0.28 0.09 0.39 -0.75 4.35 4.36 1jknA17 LEU 121 HB2 0.22 0.05 -0.06 -0.04 1.64 1.81 1jknA17 LEU 121 HB3 0.34 -0.07 0.02 -0.04 1.64 1.88 1jknA17 LEU 121 HG 0.53 0.02 -0.13 -0.04 1.64 2.02 1jknA17 LEU 121 HD13 0.34 0.00 -0.49 -0.04 0.93 0.74 1jknA17 LEU 121 HD23 0.40 -0.02 -0.15 -0.04 0.89 1.08 1jknA17 LEU 122 H 0.11 -0.07 -0.58 -0.55 8.37 7.28 1jknA17 LEU 122 HA 0.03 -0.05 0.46 -0.75 4.35 4.04 1jknA17 LEU 122 HB2 0.04 0.01 0.05 -0.04 1.64 1.71 1jknA17 LEU 122 HB3 0.02 0.01 0.01 -0.04 1.64 1.65 1jknA17 LEU 122 HG 0.07 -0.07 0.02 -0.04 1.64 1.62 1jknA17 LEU 122 HD13 0.04 0.00 0.01 -0.04 0.93 0.93 1jknA17 LEU 122 HD23 0.04 0.00 -0.00 -0.04 0.89 0.89 1jknA17 GLY 123 H 0.05 0.11 -0.15 -0.55 8.43 7.89 1jknA17 GLY 123 HA2 0.03 -0.01 -0.31 -0.51 4.01 3.21 1jknA17 GLY 123 HA3 0.01 0.22 0.69 -0.51 4.01 4.42 1jknA17 ASP 124 H 0.00 0.21 0.23 -0.55 8.40 8.29 1jknA17 ASP 124 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1jknA17 ASP 124 HB2 0.00 -0.06 0.22 -0.04 2.71 2.83 1jknA17 ASP 124 HB3 0.00 0.17 0.19 -0.04 2.70 3.02 1jknA17 GLY 125 H 0.01 0.24 -0.77 -0.55 8.43 7.35 1jknA17 GLY 125 HA2 0.00 0.04 0.18 -0.51 4.01 3.72 1jknA17 GLY 125 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1jknA17 SER 126 H -0.01 -0.03 -0.29 -0.55 8.46 7.59 1jknA17 SER 126 HA -0.02 0.20 0.89 -0.75 4.49 4.81 1jknA17 SER 126 HB2 -0.01 0.07 -0.10 -0.04 3.95 3.86 1jknA17 SER 126 HB3 -0.02 -0.11 0.07 -0.04 3.93 3.83 1jknA17 GLU 127 H -0.02 0.03 0.14 -0.55 8.60 8.19 1jknA17 GLU 127 HA -0.05 0.09 0.62 -0.75 4.29 4.20 1jknA17 GLU 127 HB2 -0.04 0.16 0.05 -0.04 2.09 2.22 1jknA17 GLU 127 HB3 -0.08 0.07 0.10 -0.04 1.99 2.05 1jknA17 GLU 127 HG2 -0.05 -0.08 -0.07 -0.04 2.34 2.10 1jknA17 GLU 127 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 1jknA17 LYS 128 H -0.07 0.03 0.15 -0.55 8.42 7.98 1jknA17 LYS 128 HA -0.03 0.11 0.61 -0.75 4.32 4.25 1jknA17 LYS 128 HB2 -0.07 -0.06 0.12 -0.04 1.87 1.81 1jknA17 LYS 128 HB3 -0.05 0.08 0.04 -0.04 1.79 1.82 1jknA17 LYS 128 HG2 -0.04 0.00 -0.06 -0.04 1.46 1.32 1jknA17 LYS 128 HG3 -0.05 -0.03 0.03 -0.04 1.46 1.37 1jknA17 LYS 128 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 1jknA17 LYS 128 HD3 -0.03 0.06 0.05 -0.04 1.68 1.72 1jknA17 LYS 128 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1jknA17 LYS 128 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 1jknA17 PRO 129 HA -0.03 0.27 0.57 -0.51 4.44 4.74 1jknA17 PRO 129 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.22 1jknA17 PRO 129 HB3 0.01 0.04 0.03 -0.04 2.02 2.07 1jknA17 PRO 129 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.05 1jknA17 PRO 129 HG3 0.01 -0.02 0.13 -0.04 2.03 2.10 1jknA17 PRO 129 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1jknA17 PRO 129 HD3 -0.02 0.16 0.23 -0.04 3.65 3.98 1jknA17 GLU 130 H -0.15 0.35 0.35 -0.55 8.60 8.60 1jknA17 GLU 130 HA -0.22 0.14 0.93 -0.75 4.29 4.38 1jknA17 GLU 130 HB2 -0.80 0.06 0.16 -0.04 2.09 1.47 1jknA17 GLU 130 HB3 -0.70 -0.11 0.08 -0.04 1.99 1.21 1jknA17 GLU 130 HG2 -0.22 -0.10 0.04 -0.04 2.34 2.02 1jknA17 GLU 130 HG3 -0.19 0.08 -0.10 -0.04 2.34 2.09 1jknA17 PHE 131 H -0.12 0.18 0.20 -0.55 8.34 8.04 1jknA17 PHE 131 HA -0.03 0.18 0.90 -0.75 4.62 4.92 1jknA17 PHE 131 HB2 0.07 -0.06 0.02 -0.04 3.15 3.14 1jknA17 PHE 131 HB3 -0.00 0.14 0.16 -0.04 3.06 3.32 1jknA17 PHE 131 HD2 0.02 0.12 -0.17 -0.04 7.28 7.20 1jknA17 PHE 131 HE2 0.06 -0.05 -0.17 -0.04 7.38 7.18 1jknA17 PHE 131 HZ 0.10 0.00 -0.21 -0.04 7.32 7.16 1jknA17 GLY 132 H 0.07 0.30 0.01 -0.55 8.43 8.26 1jknA17 GLY 132 HA2 0.04 0.20 0.89 -0.51 4.01 4.63 1jknA17 GLY 132 HA3 -0.02 0.04 0.23 -0.51 4.01 3.75 1jknA17 GLU 133 H -0.00 0.14 0.20 -0.55 8.60 8.39 1jknA17 GLU 133 HA -0.15 0.20 0.65 -0.75 4.29 4.23 1jknA17 GLU 133 HB2 -0.22 -0.06 -0.08 -0.04 2.09 1.70 1jknA17 GLU 133 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.00 1jknA17 GLU 133 HG2 -0.09 -0.03 0.03 -0.04 2.34 2.21 1jknA17 GLU 133 HG3 -0.16 0.14 0.20 -0.04 2.34 2.48 1jknA17 TRP 134 H -0.32 0.29 0.24 -0.55 7.97 7.62 1jknA17 TRP 134 HA 0.31 0.07 0.84 -0.75 4.62 5.09 1jknA17 TRP 134 HB2 -0.02 0.10 0.08 -0.04 3.23 3.35 1jknA17 TRP 134 HB3 -0.04 0.05 -0.05 -0.04 3.23 3.16 1jknA17 TRP 134 HD1 0.11 0.01 -0.25 -0.04 7.22 7.05 1jknA17 TRP 134 HE1 0.05 0.17 -0.01 -0.04 10.20 10.37 1jknA17 TRP 134 HE3 -0.38 0.04 -0.71 -0.04 7.59 6.50 1jknA17 TRP 134 HZ2 0.03 0.11 0.05 -0.04 7.44 7.59 1jknA17 TRP 134 HZ3 -0.15 -0.07 -0.05 -0.04 7.13 6.81 1jknA17 TRP 134 HH2 0.08 -0.06 0.02 -0.04 7.19 7.19 1jknA17 SER 135 H 0.16 0.86 0.39 -0.55 8.46 9.33 1jknA17 SER 135 HA 0.11 0.09 0.67 -0.75 4.49 4.60 1jknA17 SER 135 HB2 -0.67 -0.03 -0.15 -0.04 3.95 3.07 1jknA17 SER 135 HB3 -0.23 0.04 -0.04 -0.04 3.93 3.66 1jknA17 TRP 136 H 0.15 0.16 0.14 -0.55 7.97 7.88 1jknA17 TRP 136 HA 0.09 0.16 0.67 -0.75 4.62 4.78 1jknA17 TRP 136 HB2 0.07 0.03 0.13 -0.04 3.23 3.43 1jknA17 TRP 136 HB3 0.05 -0.04 -0.06 -0.04 3.23 3.13 1jknA17 TRP 136 HD1 0.18 0.04 0.01 -0.04 7.22 7.42 1jknA17 TRP 136 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 1jknA17 TRP 136 HE3 0.07 -0.00 -0.53 -0.04 7.59 7.09 1jknA17 TRP 136 HZ2 -0.70 0.01 -0.12 -0.04 7.44 6.59 1jknA17 TRP 136 HZ3 0.05 0.02 -0.29 -0.04 7.13 6.87 1jknA17 TRP 136 HH2 -0.60 0.07 -0.27 -0.04 7.19 6.35 1jknA17 VAL 137 H 0.25 0.40 0.25 -0.55 8.24 8.59 1jknA17 VAL 137 HA 0.05 0.17 0.89 -0.75 4.13 4.49 1jknA17 VAL 137 HB -0.04 -0.14 0.02 -0.04 2.12 1.93 1jknA17 VAL 137 HG13 -0.19 0.09 -0.31 -0.04 0.97 0.52 1jknA17 VAL 137 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1jknA17 THR 138 H 0.03 0.14 0.20 -0.55 8.28 8.10 1jknA17 THR 138 HA 0.05 0.29 0.56 -0.75 4.39 4.54 1jknA17 THR 138 HB 0.02 0.19 0.18 -0.04 4.32 4.67 1jknA17 THR 138 HG23 0.02 0.04 0.08 -0.04 1.22 1.32 1jknA17 PRO 139 HA 0.03 0.11 0.33 -0.51 4.44 4.40 1jknA17 PRO 139 HB2 0.01 0.06 -0.04 -0.04 2.28 2.26 1jknA17 PRO 139 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1jknA17 PRO 139 HG2 0.02 0.01 0.05 -0.04 2.03 2.08 1jknA17 PRO 139 HG3 0.04 0.13 0.07 -0.04 2.03 2.23 1jknA17 PRO 139 HD2 0.03 0.08 0.28 -0.04 3.68 4.03 1jknA17 PRO 139 HD3 0.05 0.30 0.23 -0.04 3.65 4.19 1jknA17 GLU 140 H 0.01 -0.00 -0.58 -0.55 8.60 7.48 1jknA17 GLU 140 HA -0.01 0.22 0.66 -0.75 4.29 4.40 1jknA17 GLU 140 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 1jknA17 GLU 140 HB3 -0.01 0.04 -0.09 -0.04 1.99 1.89 1jknA17 GLU 140 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.31 1jknA17 GLU 140 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.29 1jknA17 GLN 141 H -0.00 0.01 -0.13 -0.55 8.47 7.80 1jknA17 GLN 141 HA -0.03 0.16 0.50 -0.75 4.36 4.23 1jknA17 GLN 141 HB2 -0.02 -0.16 0.25 -0.04 2.15 2.18 1jknA17 GLN 141 HB3 -0.06 0.09 -0.02 -0.04 2.02 1.98 1jknA17 GLN 141 HG2 -0.02 0.03 0.02 -0.04 2.40 2.38 1jknA17 GLN 141 HG3 -0.02 -0.04 0.10 -0.04 2.39 2.39 1jknA17 GLN 141 HE21 -0.05 -0.05 0.05 -0.04 6.97 6.88 1jknA17 GLN 141 HE22 -0.08 0.05 -0.00 -0.04 7.69 7.61 1jknA17 LEU 142 H -0.00 0.69 -0.07 -0.55 8.37 8.44 1jknA17 LEU 142 HA -0.03 0.05 0.27 -0.75 4.35 3.89 1jknA17 LEU 142 HB2 0.03 0.07 -0.06 -0.04 1.64 1.64 1jknA17 LEU 142 HB3 0.04 0.05 -0.13 -0.04 1.64 1.55 1jknA17 LEU 142 HG 0.15 -0.02 -0.17 -0.04 1.64 1.57 1jknA17 LEU 142 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.84 1jknA17 LEU 142 HD23 0.06 0.04 -0.19 -0.04 0.89 0.76 1jknA17 ILE 143 H -0.01 0.09 -0.94 -0.55 8.25 6.84 1jknA17 ILE 143 HA -0.05 0.02 0.36 -0.75 4.18 3.76 1jknA17 ILE 143 HB -0.03 0.13 0.06 -0.04 1.89 2.01 1jknA17 ILE 143 HG12 -0.01 0.14 0.04 -0.04 1.49 1.62 1jknA17 ILE 143 HG13 -0.03 -0.04 0.07 -0.04 1.21 1.17 1jknA17 ILE 143 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.71 1jknA17 ILE 143 HD13 -0.04 -0.05 0.03 -0.04 0.88 0.78 1jknA17 ASP 144 H -0.04 0.33 -0.42 -0.55 8.40 7.72 1jknA17 ASP 144 HA -0.05 0.07 0.54 -0.75 4.63 4.44 1jknA17 ASP 144 HB2 -0.03 -0.01 0.15 -0.04 2.71 2.77 1jknA17 ASP 144 HB3 -0.04 0.05 0.11 -0.04 2.70 2.77 1jknA17 LEU 145 H -0.04 0.15 -0.40 -0.55 8.37 7.53 1jknA17 LEU 145 HA 0.04 0.08 0.62 -0.75 4.35 4.33 1jknA17 LEU 145 HB2 0.01 0.09 0.06 -0.04 1.64 1.76 1jknA17 LEU 145 HB3 0.16 -0.08 -0.02 -0.04 1.64 1.67 1jknA17 LEU 145 HG -0.11 0.07 -0.13 -0.04 1.64 1.43 1jknA17 LEU 145 HD13 -0.26 -0.05 -0.21 -0.04 0.93 0.38 1jknA17 LEU 145 HD23 -0.39 0.00 -0.06 -0.04 0.89 0.40 1jknA17 THR 146 H -0.08 0.37 -0.08 -0.55 8.28 7.94 1jknA17 THR 146 HA -0.25 0.06 0.36 -0.75 4.39 3.81 1jknA17 THR 146 HB -0.27 0.09 -0.04 -0.04 4.32 4.06 1jknA17 THR 146 HG23 -0.82 0.03 -0.18 -0.04 1.22 0.21 1jknA17 VAL 147 H -0.48 0.05 0.13 -0.55 8.24 7.40 1jknA17 VAL 147 HA -0.26 0.30 0.77 -0.75 4.13 4.19 1jknA17 VAL 147 HB -0.40 0.15 0.08 -0.04 2.12 1.91 1jknA17 VAL 147 HG13 -1.88 -0.03 -0.02 -0.04 0.97 -1.00 1jknA17 VAL 147 HG23 -0.36 -0.05 0.11 -0.04 0.95 0.60 1jknA17 GLU 148 H -0.21 0.23 0.18 -0.55 8.60 8.26 1jknA17 GLU 148 HA -0.12 0.12 0.42 -0.75 4.29 3.95 1jknA17 GLU 148 HB2 -0.03 -0.02 0.19 -0.04 2.09 2.19 1jknA17 GLU 148 HB3 0.00 0.04 0.01 -0.04 1.99 2.00 1jknA17 GLU 148 HG2 -0.04 0.01 0.11 -0.04 2.34 2.38 1jknA17 GLU 148 HG3 -0.05 0.05 0.10 -0.04 2.34 2.40 1jknA17 PHE 149 H -0.47 0.06 -0.33 -0.55 8.34 7.05 1jknA17 PHE 149 HA -0.03 0.18 0.72 -0.75 4.62 4.73 1jknA17 PHE 149 HB2 0.02 0.16 0.27 -0.04 3.15 3.56 1jknA17 PHE 149 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 1jknA17 PHE 149 HD2 0.05 -0.00 -0.08 -0.04 7.28 7.21 1jknA17 PHE 149 HE2 0.14 0.01 -0.02 -0.04 7.38 7.47 1jknA17 PHE 149 HZ 0.11 0.03 -0.00 -0.04 7.32 7.41 1jknA17 LYS 150 H -0.35 0.48 -0.41 -0.55 8.42 7.58 1jknA17 LYS 150 HA -0.27 0.16 0.76 -0.75 4.32 4.21 1jknA17 LYS 150 HB2 -0.64 -0.09 0.05 -0.04 1.87 1.14 1jknA17 LYS 150 HB3 -0.94 -0.02 0.10 -0.04 1.79 0.88 1jknA17 LYS 150 HG2 -0.08 0.19 -0.07 -0.04 1.46 1.45 1jknA17 LYS 150 HG3 -0.24 -0.07 -0.24 -0.04 1.46 0.87 1jknA17 LYS 150 HD2 -0.27 -0.03 -0.01 -0.04 1.69 1.34 1jknA17 LYS 150 HD3 0.17 0.04 -0.05 -0.04 1.68 1.79 1jknA17 LYS 150 HE2 0.33 0.04 -0.04 -0.04 2.99 3.28 1jknA17 LYS 150 HE3 0.19 -0.04 -0.05 -0.04 2.99 3.06 1jknA17 LYS 151 H -0.23 0.16 0.03 -0.55 8.42 7.83 1jknA17 LYS 151 HA -0.20 0.09 0.39 -0.75 4.32 3.84 1jknA17 LYS 151 HB2 -0.12 0.09 0.21 -0.04 1.87 2.02 1jknA17 LYS 151 HB3 -0.09 -0.03 0.01 -0.04 1.79 1.64 1jknA17 LYS 151 HG2 -0.12 0.06 0.01 -0.04 1.46 1.37 1jknA17 LYS 151 HG3 -0.17 0.05 -0.21 -0.04 1.46 1.09 1jknA17 LYS 151 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.59 1jknA17 LYS 151 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 1jknA17 LYS 151 HE2 -0.08 0.14 -0.06 -0.04 2.99 2.95 1jknA17 LYS 151 HE3 -0.10 -0.11 -0.12 -0.04 2.99 2.61 1jknA17 PRO 152 HA -0.08 0.05 0.35 -0.51 4.44 4.25 1jknA17 PRO 152 HB2 -0.06 0.17 -0.50 -0.04 2.28 1.84 1jknA17 PRO 152 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 1jknA17 PRO 152 HG2 -0.05 0.18 0.06 -0.04 2.03 2.18 1jknA17 PRO 152 HG3 -0.04 0.01 0.11 -0.04 2.03 2.07 1jknA17 PRO 152 HD2 -0.10 0.04 0.04 -0.04 3.68 3.62 1jknA17 PRO 152 HD3 -0.07 0.16 0.16 -0.04 3.65 3.85 1jknA17 VAL 153 H -0.11 0.16 -0.36 -0.55 8.24 7.38 1jknA17 VAL 153 HA -0.10 0.03 0.39 -0.75 4.13 3.70 1jknA17 VAL 153 HB -0.24 0.07 0.00 -0.04 2.12 1.91 1jknA17 VAL 153 HG13 -0.14 -0.02 -0.06 -0.04 0.97 0.70 1jknA17 VAL 153 HG23 -0.03 0.07 -0.03 -0.04 0.95 0.91 1jknA17 TYR 154 H -0.06 0.38 -0.51 -0.55 8.29 7.55 1jknA17 TYR 154 HA -0.61 0.08 0.71 -0.75 4.56 3.98 1jknA17 TYR 154 HB2 -0.25 0.22 0.20 -0.04 3.06 3.19 1jknA17 TYR 154 HB3 -0.25 -0.07 -0.07 -0.04 2.98 2.55 1jknA17 TYR 154 HD2 -0.36 -0.07 -0.21 -0.04 7.15 6.48 1jknA17 TYR 154 HE2 -0.14 -0.03 -0.04 -0.04 6.85 6.60 1jknA17 LYS 155 H -0.07 0.96 0.23 -0.55 8.42 8.99 1jknA17 LYS 155 HA -0.07 0.01 0.38 -0.75 4.32 3.88 1jknA17 LYS 155 HB2 -0.07 0.20 0.11 -0.04 1.87 2.06 1jknA17 LYS 155 HB3 -0.07 0.00 -0.05 -0.04 1.79 1.64 1jknA17 LYS 155 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.36 1jknA17 LYS 155 HG3 -0.05 0.01 0.07 -0.04 1.46 1.45 1jknA17 LYS 155 HD2 -0.06 0.04 -0.03 -0.04 1.69 1.59 1jknA17 LYS 155 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 1jknA17 LYS 155 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1jknA17 LYS 155 HE3 -0.04 0.00 0.00 -0.04 2.99 2.92 1jknA17 GLU 156 H -0.14 0.53 -0.48 -0.55 8.60 7.96 1jknA17 GLU 156 HA -0.07 0.01 0.43 -0.75 4.29 3.91 1jknA17 GLU 156 HB2 -0.12 0.22 0.12 -0.04 2.09 2.27 1jknA17 GLU 156 HB3 -0.11 0.02 0.02 -0.04 1.99 1.87 1jknA17 GLU 156 HG2 -0.06 0.14 0.08 -0.04 2.34 2.45 1jknA17 GLU 156 HG3 0.12 -0.14 0.05 -0.04 2.34 2.32 1jknA17 VAL 157 H -0.33 0.28 -0.25 -0.55 8.24 7.39 1jknA17 VAL 157 HA -0.68 0.00 0.35 -0.75 4.13 3.05 1jknA17 VAL 157 HB -0.53 0.11 0.14 -0.04 2.12 1.80 1jknA17 VAL 157 HG13 -0.19 -0.03 -0.17 -0.04 0.97 0.55 1jknA17 VAL 157 HG23 -0.85 -0.03 0.16 -0.04 0.95 0.19 1jknA17 LEU 158 H -0.26 0.59 -0.22 -0.55 8.37 7.94 1jknA17 LEU 158 HA -0.03 0.04 0.36 -0.75 4.35 3.96 1jknA17 LEU 158 HB2 -0.07 0.11 0.10 -0.04 1.64 1.74 1jknA17 LEU 158 HB3 -0.01 -0.07 -0.02 -0.04 1.64 1.51 1jknA17 LEU 158 HG -0.12 0.16 -0.07 -0.04 1.64 1.57 1jknA17 LEU 158 HD13 -0.01 -0.06 -0.00 -0.04 0.93 0.82 1jknA17 LEU 158 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 1jknA17 SER 159 H -0.12 0.74 -0.06 -0.55 8.46 8.47 1jknA17 SER 159 HA -0.02 -0.03 0.39 -0.75 4.49 4.08 1jknA17 SER 159 HB2 -0.03 -0.02 0.13 -0.04 3.95 3.98 1jknA17 SER 159 HB3 -0.05 0.07 0.27 -0.04 3.93 4.18 1jknA17 VAL 160 H -0.19 0.73 -0.23 -0.55 8.24 8.00 1jknA17 VAL 160 HA 0.00 0.03 0.46 -0.75 4.13 3.87 1jknA17 VAL 160 HB -0.50 0.10 0.04 -0.04 2.12 1.72 1jknA17 VAL 160 HG13 0.05 -0.04 -0.03 -0.04 0.97 0.90 1jknA17 VAL 160 HG23 -0.09 -0.02 0.06 -0.04 0.95 0.86 1jknA17 PHE 161 H -0.07 0.28 -0.56 -0.55 8.34 7.43 1jknA17 PHE 161 HA 0.21 0.09 0.71 -0.75 4.62 4.87 1jknA17 PHE 161 HB2 0.04 0.05 0.07 -0.04 3.15 3.27 1jknA17 PHE 161 HB3 0.06 -0.11 0.03 -0.04 3.06 2.99 1jknA17 PHE 161 HD2 0.03 0.04 -0.50 -0.04 7.28 6.80 1jknA17 PHE 161 HE2 0.03 -0.08 -0.37 -0.04 7.38 6.93 1jknA17 PHE 161 HZ 0.02 0.11 -0.43 -0.04 7.32 6.98 1jknA17 ALA 162 H 0.11 0.34 -0.25 -0.55 8.40 8.06 1jknA17 ALA 162 HA 0.08 -0.09 0.36 -0.75 4.34 3.93 1jknA17 ALA 162 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 1jknA17 PRO 163 HA -0.07 0.03 0.32 -0.51 4.44 4.21 1jknA17 PRO 163 HB2 -0.36 0.04 -0.07 -0.04 2.28 1.85 1jknA17 PRO 163 HB3 -0.10 -0.02 0.08 -0.04 2.02 1.93 1jknA17 PRO 163 HG2 0.00 0.09 -0.08 -0.04 2.03 2.00 1jknA17 PRO 163 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 1jknA17 PRO 163 HD2 0.12 0.07 -0.39 -0.04 3.68 3.44 1jknA17 PRO 163 HD3 0.02 0.11 0.06 -0.04 3.65 3.79 1jknA17 HIS 164 H 0.12 0.35 -0.74 -0.55 8.41 7.59 1jknA17 HIS 164 HA -0.01 0.12 0.74 -0.75 4.63 4.73 1jknA17 HIS 164 HB2 0.01 0.08 -0.01 -0.04 3.26 3.30 1jknA17 HIS 164 HB3 -0.04 -0.09 0.02 -0.04 3.20 3.05 1jknA17 HIS 164 HD2 -0.05 -0.06 0.00 -0.04 6.97 6.81 1jknA17 HIS 164 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.72 1jknA17 LEU 165 H 0.10 0.38 -0.11 -0.55 8.37 8.20 1jknA17 LEU 165 HA 0.05 0.16 0.75 -0.75 4.35 4.56 1jknA17 LEU 165 HB2 0.10 0.00 -0.00 -0.04 1.64 1.70 1jknA17 LEU 165 HB3 0.07 0.03 0.05 -0.04 1.64 1.75 1jknA17 LEU 165 HG 0.09 0.05 -0.29 -0.04 1.64 1.45 1jknA17 LEU 165 HD13 0.21 -0.05 -0.24 -0.04 0.93 0.81 1jknA17 LEU 165 HD23 0.13 -0.02 -0.21 -0.04 0.89 0.75