============================================================================= 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 0.840 243.489 8.440 7.754 -99.200 -91.000 PHE 29 1.000 262.981 -3.150 -4.298 -99.200 -91.000 TRP 40 1.040 267.251 6.196 -1.096 -99.200 -91.000 TRP6 40 1.020 267.890 4.852 -2.928 -99.200 -91.000 TYR 78 0.840 249.906 -2.933 14.036 -99.200 -91.000 TRP 79 1.040 243.805 -2.297 8.167 -99.200 -91.000 TRP6 79 1.020 243.228 -2.261 5.880 -99.200 -91.000 TYR 82 0.840 251.434 6.325 5.011 -99.200 -91.000 PHE 84 1.000 249.550 11.891 1.687 -99.200 -91.000 TRP 96 1.040 250.520 11.627 -6.306 -99.200 -91.000 TRP6 96 1.020 250.561 9.465 -5.364 -99.200 -91.000 TRP 100 1.040 241.779 9.896 -1.320 -99.200 -91.000 TRP6 100 1.020 239.475 9.615 -0.894 -99.200 -91.000 TRP 107 1.040 252.758 -0.404 5.250 -99.200 -91.000 TRP6 107 1.020 254.328 0.332 3.654 -99.200 -91.000 PHE 108 1.000 249.293 -8.167 3.825 -99.200 -91.000 PHE 110 1.000 254.608 -9.562 -0.625 -99.200 -91.000 PHE 112 1.000 263.872 -10.377 -5.853 -99.200 -91.000 PHE 131 1.000 259.295 3.587 -5.637 -99.200 -91.000 TRP 134 1.040 266.238 -1.831 -7.681 -99.200 -91.000 TRP6 134 1.020 268.019 -3.284 -7.144 -99.200 -91.000 TRP 136 1.040 269.007 -5.641 -1.994 -99.200 -91.000 TRP6 136 1.020 266.716 -6.158 -1.787 -99.200 -91.000 PHE 149 1.000 256.144 12.599 4.661 -99.200 -91.000 TYR 154 0.840 258.037 3.348 4.880 -99.200 -91.000 PHE 161 1.000 256.135 -6.896 7.644 -99.200 -91.000 HIS 164 0.900 257.540 -12.950 10.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jknA12 GLY 1 HA2 -0.01 -0.07 0.16 -0.51 4.01 3.58 1jknA12 GLY 1 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.60 1jknA12 PRO 2 HA -0.02 -0.01 0.47 -0.51 4.44 4.37 1jknA12 PRO 2 HB2 -0.03 0.08 0.04 -0.04 2.28 2.32 1jknA12 PRO 2 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.04 1jknA12 PRO 2 HG2 -0.03 0.08 0.07 -0.04 2.03 2.11 1jknA12 PRO 2 HG3 -0.03 -0.01 0.07 -0.04 2.03 2.02 1jknA12 PRO 2 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 1jknA12 PRO 2 HD3 -0.02 0.08 0.14 -0.04 3.65 3.81 1jknA12 LEU 3 H -0.02 0.01 0.16 -0.55 8.37 7.98 1jknA12 LEU 3 HA -0.04 0.14 0.34 -0.75 4.35 4.03 1jknA12 LEU 3 HB2 -0.02 -0.08 0.19 -0.04 1.64 1.69 1jknA12 LEU 3 HB3 -0.01 0.04 0.17 -0.04 1.64 1.80 1jknA12 LEU 3 HG 0.00 0.01 0.03 -0.04 1.64 1.65 1jknA12 LEU 3 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1jknA12 LEU 3 HD23 -0.01 -0.04 -0.20 -0.04 0.89 0.59 1jknA12 GLY 4 H -0.06 0.01 0.17 -0.55 8.43 8.01 1jknA12 GLY 4 HA2 -0.05 -0.06 0.21 -0.51 4.01 3.60 1jknA12 GLY 4 HA3 -0.09 0.25 0.81 -0.51 4.01 4.47 1jknA12 SER 5 H -0.11 0.01 0.14 -0.55 8.46 7.95 1jknA12 SER 5 HA -0.45 0.05 0.42 -0.75 4.49 3.76 1jknA12 SER 5 HB2 -0.43 0.01 -0.11 -0.04 3.95 3.37 1jknA12 SER 5 HB3 -1.55 0.05 0.12 -0.04 3.93 2.51 1jknA12 MET 6 H 0.01 0.18 0.29 -0.55 8.47 8.41 1jknA12 MET 6 HA 0.02 0.26 1.01 -0.75 4.52 5.06 1jknA12 MET 6 HB2 0.05 -0.06 -0.00 -0.04 2.15 2.09 1jknA12 MET 6 HB3 0.12 -0.14 0.13 -0.04 2.03 2.10 1jknA12 MET 6 HG2 0.02 0.28 0.08 -0.04 2.63 2.97 1jknA12 MET 6 HG3 0.03 0.00 0.05 -0.04 2.56 2.61 1jknA12 MET 6 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.08 1jknA12 ASP 7 H 0.31 -0.16 0.32 -0.55 8.40 8.33 1jknA12 ASP 7 HA 0.43 -0.02 0.48 -0.75 4.63 4.77 1jknA12 ASP 7 HB2 0.22 -0.06 -0.35 -0.04 2.71 2.48 1jknA12 ASP 7 HB3 0.14 0.16 0.29 -0.04 2.70 3.26 1jknA12 SER 8 H 0.15 -0.07 -0.19 -0.55 8.46 7.81 1jknA12 SER 8 HA -0.26 0.08 0.35 -0.75 4.49 3.91 1jknA12 SER 8 HB2 -0.00 0.21 0.20 -0.04 3.95 4.33 1jknA12 SER 8 HB3 -0.02 -0.01 -0.30 -0.04 3.93 3.55 1jknA12 PRO 9 HA -0.52 0.01 0.41 -0.51 4.44 3.84 1jknA12 PRO 9 HB2 -0.46 0.10 0.05 -0.04 2.28 1.94 1jknA12 PRO 9 HB3 -1.30 0.00 0.07 -0.04 2.02 0.76 1jknA12 PRO 9 HG2 -0.41 0.04 0.14 -0.04 2.03 1.76 1jknA12 PRO 9 HG3 -0.78 0.02 0.08 -0.04 2.03 1.31 1jknA12 PRO 9 HD2 -0.43 0.13 0.17 -0.04 3.68 3.51 1jknA12 PRO 9 HD3 -1.57 0.08 0.10 -0.04 3.65 2.22 1jknA12 PRO 10 HA -0.05 0.11 0.44 -0.51 4.44 4.43 1jknA12 PRO 10 HB2 0.12 0.08 0.03 -0.04 2.28 2.47 1jknA12 PRO 10 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 1jknA12 PRO 10 HG2 0.33 -0.04 0.02 -0.04 2.03 2.30 1jknA12 PRO 10 HG3 0.07 0.13 0.09 -0.04 2.03 2.28 1jknA12 PRO 10 HD2 0.15 -0.00 0.10 -0.04 3.68 3.89 1jknA12 PRO 10 HD3 -0.07 0.20 0.35 -0.04 3.65 4.08 1jknA12 GLU 11 H -0.07 0.11 0.16 -0.55 8.60 8.26 1jknA12 GLU 11 HA -0.08 0.20 0.70 -0.75 4.29 4.36 1jknA12 GLU 11 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 1jknA12 GLU 11 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 1jknA12 GLU 11 HG2 -0.05 0.07 -0.02 -0.04 2.34 2.30 1jknA12 GLU 11 HG3 -0.04 0.00 0.02 -0.04 2.34 2.28 1jknA12 GLY 12 H -0.04 0.21 0.10 -0.55 8.43 8.15 1jknA12 GLY 12 HA2 0.10 0.05 0.39 -0.51 4.01 4.05 1jknA12 GLY 12 HA3 -0.22 0.15 0.67 -0.51 4.01 4.10 1jknA12 TYR 13 H -0.30 0.23 -0.84 -0.55 8.29 6.84 1jknA12 TYR 13 HA -0.02 0.03 0.44 -0.75 4.56 4.26 1jknA12 TYR 13 HB2 -0.09 0.13 -0.13 -0.04 3.06 2.93 1jknA12 TYR 13 HB3 -0.08 -0.19 -0.15 -0.04 2.98 2.51 1jknA12 TYR 13 HD2 -0.03 -0.06 -0.21 -0.04 7.15 6.82 1jknA12 TYR 13 HE2 -0.01 0.04 -0.22 -0.04 6.85 6.62 1jknA12 ARG 14 H -0.14 0.29 0.16 -0.55 8.46 8.22 1jknA12 ARG 14 HA -0.67 0.13 0.61 -0.75 4.34 3.65 1jknA12 ARG 14 HB2 -0.93 0.03 0.13 -0.04 1.90 1.08 1jknA12 ARG 14 HB3 -0.28 0.02 -0.07 -0.04 1.80 1.43 1jknA12 ARG 14 HG2 -0.50 -0.06 0.10 -0.04 1.67 1.18 1jknA12 ARG 14 HG3 -1.82 0.00 0.01 -0.04 1.67 -0.18 1jknA12 ARG 14 HD2 0.16 0.01 -0.01 -0.04 3.22 3.33 1jknA12 ARG 14 HD3 -0.06 -0.02 -0.03 -0.04 3.22 3.06 1jknA12 ARG 15 H -0.22 0.13 0.15 -0.55 8.46 7.98 1jknA12 ARG 15 HA 0.08 0.20 0.62 -0.75 4.34 4.48 1jknA12 ARG 15 HB2 -0.03 0.03 0.17 -0.04 1.90 2.03 1jknA12 ARG 15 HB3 0.09 -0.03 0.04 -0.04 1.80 1.86 1jknA12 ARG 15 HG2 -0.09 0.01 0.06 -0.04 1.67 1.60 1jknA12 ARG 15 HG3 -0.00 -0.01 0.05 -0.04 1.67 1.67 1jknA12 ARG 15 HD2 -0.13 -0.01 0.03 -0.04 3.22 3.07 1jknA12 ARG 15 HD3 0.19 0.01 0.10 -0.04 3.22 3.48 1jknA12 ASN 16 H 0.20 0.47 0.31 -0.55 8.53 8.96 1jknA12 ASN 16 HA 0.04 -0.02 0.79 -0.75 4.76 4.81 1jknA12 ASN 16 HB2 0.04 0.07 -0.47 -0.04 2.88 2.48 1jknA12 ASN 16 HB3 0.03 -0.01 -0.30 -0.04 2.79 2.47 1jknA12 ASN 16 HD21 0.11 0.07 -0.25 -0.04 7.03 6.92 1jknA12 ASN 16 HD22 0.10 -0.02 -0.30 -0.04 7.74 7.48 1jknA12 VAL 17 H -0.05 0.94 0.25 -0.55 8.24 8.83 1jknA12 VAL 17 HA -0.12 0.01 0.97 -0.75 4.13 4.23 1jknA12 VAL 17 HB -0.04 0.07 -0.11 -0.04 2.12 2.01 1jknA12 VAL 17 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.91 1jknA12 VAL 17 HG23 -0.05 -0.03 -0.25 -0.04 0.95 0.59 1jknA12 GLY 18 H -0.43 0.13 -0.21 -0.55 8.43 7.37 1jknA12 GLY 18 HA2 -0.76 0.18 0.78 -0.51 4.01 3.70 1jknA12 GLY 18 HA3 -1.92 0.00 0.23 -0.51 4.01 1.82 1jknA12 ILE 19 H -0.13 0.69 0.21 -0.55 8.25 8.48 1jknA12 ILE 19 HA 0.26 0.23 0.99 -0.75 4.18 4.90 1jknA12 ILE 19 HB -0.16 -0.01 0.03 -0.04 1.89 1.72 1jknA12 ILE 19 HG12 -0.36 0.12 -0.27 -0.04 1.49 0.94 1jknA12 ILE 19 HG13 -0.07 0.02 -0.45 -0.04 1.21 0.67 1jknA12 ILE 19 HG23 -0.97 0.01 -0.31 -0.04 0.93 -0.39 1jknA12 ILE 19 HD13 -0.12 0.01 -0.27 -0.04 0.88 0.46 1jknA12 CYS 20 H 0.51 0.80 0.16 -0.55 8.50 9.42 1jknA12 CYS 20 HA 0.31 0.11 0.75 -0.75 4.58 5.01 1jknA12 CYS 20 HB2 0.59 -0.05 -0.10 -0.04 2.97 3.36 1jknA12 CYS 20 HB3 0.60 -0.07 0.00 -0.04 2.97 3.47 1jknA12 LEU 21 H 0.22 0.26 0.25 -0.55 8.37 8.54 1jknA12 LEU 21 HA 0.23 0.30 1.03 -0.75 4.35 5.16 1jknA12 LEU 21 HB2 -0.01 0.02 -0.11 -0.04 1.64 1.50 1jknA12 LEU 21 HB3 0.02 0.00 0.09 -0.04 1.64 1.72 1jknA12 LEU 21 HG 0.27 -0.06 -0.31 -0.04 1.64 1.50 1jknA12 LEU 21 HD13 0.26 0.00 -0.11 -0.04 0.93 1.04 1jknA12 LEU 21 HD23 -0.41 -0.02 -0.16 -0.04 0.89 0.26 1jknA12 MET 22 H 0.17 0.73 0.48 -0.55 8.47 9.31 1jknA12 MET 22 HA 0.26 0.18 1.13 -0.75 4.52 5.34 1jknA12 MET 22 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1jknA12 MET 22 HB3 0.11 -0.02 -0.11 -0.04 2.03 1.97 1jknA12 MET 22 HG2 0.04 0.01 -0.12 -0.04 2.63 2.51 1jknA12 MET 22 HG3 0.07 0.16 0.10 -0.04 2.56 2.85 1jknA12 MET 22 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.97 1jknA12 ASN 23 H -0.42 0.28 0.19 -0.55 8.53 8.02 1jknA12 ASN 23 HA -0.46 0.25 0.88 -0.75 4.76 4.69 1jknA12 ASN 23 HB2 -1.24 0.02 0.14 -0.04 2.88 1.77 1jknA12 ASN 23 HB3 -4.12 0.08 -0.02 -0.04 2.79 -1.31 1jknA12 ASN 23 HD21 -1.73 0.09 -0.02 -0.04 7.03 5.34 1jknA12 ASN 23 HD22 -0.50 0.08 -0.05 -0.04 7.74 7.23 1jknA12 ASN 24 H -0.25 0.20 0.18 -0.55 8.53 8.11 1jknA12 ASN 24 HA -0.10 0.17 0.39 -0.75 4.76 4.47 1jknA12 ASN 24 HB2 -0.07 0.03 0.18 -0.04 2.88 2.97 1jknA12 ASN 24 HB3 -0.10 -0.01 0.02 -0.04 2.79 2.66 1jknA12 ASN 24 HD21 -0.05 0.03 0.08 -0.04 7.03 7.05 1jknA12 ASN 24 HD22 -0.04 0.02 0.05 -0.04 7.74 7.73 1jknA12 ASP 25 H -0.32 -0.09 -0.61 -0.55 8.40 6.82 1jknA12 ASP 25 HA -0.09 0.22 0.61 -0.75 4.63 4.61 1jknA12 ASP 25 HB2 -0.24 -0.10 0.02 -0.04 2.71 2.35 1jknA12 ASP 25 HB3 -0.11 0.00 -0.04 -0.04 2.70 2.51 1jknA12 LYS 26 H -0.16 0.64 -0.27 -0.55 8.42 8.07 1jknA12 LYS 26 HA -0.05 0.10 0.29 -0.75 4.32 3.91 1jknA12 LYS 26 HB2 -0.02 0.14 0.34 -0.04 1.87 2.29 1jknA12 LYS 26 HB3 -0.01 -0.08 0.20 -0.04 1.79 1.86 1jknA12 LYS 26 HG2 -0.04 0.05 -0.24 -0.04 1.46 1.18 1jknA12 LYS 26 HG3 -0.04 0.06 -0.46 -0.04 1.46 0.98 1jknA12 LYS 26 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1jknA12 LYS 26 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1jknA12 LYS 26 HE2 -0.00 0.07 0.04 -0.04 2.99 3.05 1jknA12 LYS 26 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.96 1jknA12 LYS 27 H -0.18 -0.12 -0.12 -0.55 8.42 7.44 1jknA12 LYS 27 HA 0.06 0.23 0.60 -0.75 4.32 4.46 1jknA12 LYS 27 HB2 0.13 -0.10 -0.09 -0.04 1.87 1.77 1jknA12 LYS 27 HB3 0.23 -0.04 -0.17 -0.04 1.79 1.77 1jknA12 LYS 27 HG2 -0.00 0.16 -0.40 -0.04 1.46 1.17 1jknA12 LYS 27 HG3 -0.11 -0.10 -0.19 -0.04 1.46 1.02 1jknA12 LYS 27 HD2 0.11 0.01 -0.14 -0.04 1.69 1.63 1jknA12 LYS 27 HD3 0.18 -0.04 -0.65 -0.04 1.68 1.14 1jknA12 LYS 27 HE2 0.04 0.04 -0.08 -0.04 2.99 2.95 1jknA12 LYS 27 HE3 0.04 -0.08 -0.19 -0.04 2.99 2.72 1jknA12 ILE 28 H 0.20 0.79 0.32 -0.55 8.25 9.01 1jknA12 ILE 28 HA 0.30 0.31 1.10 -0.75 4.18 5.13 1jknA12 ILE 28 HB 0.11 -0.05 0.06 -0.04 1.89 1.97 1jknA12 ILE 28 HG12 0.10 -0.01 -0.11 -0.04 1.49 1.43 1jknA12 ILE 28 HG13 0.14 0.07 -0.30 -0.04 1.21 1.08 1jknA12 ILE 28 HG23 0.15 0.03 -0.15 -0.04 0.93 0.92 1jknA12 ILE 28 HD13 0.07 -0.02 -0.16 -0.04 0.88 0.74 1jknA12 PHE 29 H 0.58 0.88 0.29 -0.55 8.34 9.54 1jknA12 PHE 29 HA -0.64 -0.05 0.34 -0.75 4.62 3.51 1jknA12 PHE 29 HB2 0.06 -0.08 -0.08 -0.04 3.15 3.02 1jknA12 PHE 29 HB3 -0.03 -0.01 0.18 -0.04 3.06 3.16 1jknA12 PHE 29 HD2 -0.87 -0.03 -0.14 -0.04 7.28 6.20 1jknA12 PHE 29 HE2 -1.10 0.02 -0.14 -0.04 7.38 6.12 1jknA12 PHE 29 HZ -0.50 0.04 -0.17 -0.04 7.32 6.65 1jknA12 ALA 30 H -0.61 0.48 0.44 -0.55 8.40 8.16 1jknA12 ALA 30 HA -0.10 0.24 0.96 -0.75 4.34 4.68 1jknA12 ALA 30 HB3 -0.12 -0.02 0.02 -0.04 1.41 1.25 1jknA12 ALA 31 H -0.16 0.60 0.32 -0.55 8.40 8.61 1jknA12 ALA 31 HA 0.07 0.12 1.28 -0.75 4.34 5.06 1jknA12 ALA 31 HB3 -0.82 0.02 0.06 -0.04 1.41 0.63 1jknA12 SER 32 H -0.11 0.39 0.13 -0.55 8.46 8.32 1jknA12 SER 32 HA -0.70 0.23 0.52 -0.75 4.49 3.79 1jknA12 SER 32 HB2 -0.85 0.10 0.02 -0.04 3.95 3.17 1jknA12 SER 32 HB3 -3.14 -0.05 -0.10 -0.04 3.93 0.60 1jknA12 ARG 33 H -0.26 0.50 0.36 -0.55 8.46 8.52 1jknA12 ARG 33 HA 0.16 0.21 0.58 -0.75 4.34 4.54 1jknA12 ARG 33 HB2 -0.06 0.24 0.32 -0.04 1.90 2.36 1jknA12 ARG 33 HB3 0.02 -0.32 0.21 -0.04 1.80 1.67 1jknA12 ARG 33 HG2 0.17 0.05 0.03 -0.04 1.67 1.89 1jknA12 ARG 33 HG3 0.05 0.23 0.09 -0.04 1.67 2.00 1jknA12 ARG 33 HD2 0.09 0.00 -0.01 -0.04 3.22 3.27 1jknA12 ARG 33 HD3 0.06 -0.12 0.06 -0.04 3.22 3.18 1jknA12 LEU 34 H -0.01 0.35 0.28 -0.55 8.37 8.44 1jknA12 LEU 34 HA -0.03 0.10 0.56 -0.75 4.35 4.23 1jknA12 LEU 34 HB2 -0.05 0.30 -0.05 -0.04 1.64 1.79 1jknA12 LEU 34 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 1jknA12 LEU 34 HG 0.00 -0.13 -0.87 -0.04 1.64 0.60 1jknA12 LEU 34 HD13 -0.04 0.05 -0.40 -0.04 0.93 0.51 1jknA12 LEU 34 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 1jknA12 ASP 35 H -0.01 -0.12 -0.10 -0.55 8.40 7.62 1jknA12 ASP 35 HA -0.01 0.25 0.85 -0.75 4.63 4.97 1jknA12 ASP 35 HB2 0.02 0.03 -0.11 -0.04 2.71 2.61 1jknA12 ASP 35 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 1jknA12 ILE 36 H -0.02 -0.09 -0.07 -0.55 8.25 7.52 1jknA12 ILE 36 HA -0.02 0.30 0.98 -0.75 4.18 4.69 1jknA12 ILE 36 HB -0.00 -0.07 0.15 -0.04 1.89 1.93 1jknA12 ILE 36 HG12 0.02 0.11 -0.12 -0.04 1.49 1.46 1jknA12 ILE 36 HG13 0.03 -0.13 -0.26 -0.04 1.21 0.82 1jknA12 ILE 36 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.78 1jknA12 ILE 36 HD13 0.07 0.00 -0.03 -0.04 0.88 0.87 1jknA12 PRO 37 HA -0.14 0.04 0.41 -0.51 4.44 4.24 1jknA12 PRO 37 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 1jknA12 PRO 37 HB3 -0.05 0.05 0.04 -0.04 2.02 2.02 1jknA12 PRO 37 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 1jknA12 PRO 37 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1jknA12 PRO 37 HD2 -0.02 0.10 0.22 -0.04 3.68 3.94 1jknA12 PRO 37 HD3 -0.03 0.23 0.01 -0.04 3.65 3.81 1jknA12 ASP 38 H -0.28 0.15 0.16 -0.55 8.40 7.89 1jknA12 ASP 38 HA -0.00 -0.01 0.29 -0.75 4.63 4.15 1jknA12 ASP 38 HB2 0.04 -0.07 -0.39 -0.04 2.71 2.24 1jknA12 ASP 38 HB3 0.05 0.15 0.21 -0.04 2.70 3.07 1jknA12 ALA 39 H -0.28 0.27 -0.50 -0.55 8.40 7.34 1jknA12 ALA 39 HA -0.02 0.20 0.66 -0.75 4.34 4.43 1jknA12 ALA 39 HB3 -0.03 0.05 0.07 -0.04 1.41 1.47 1jknA12 TRP 40 H 0.23 0.37 0.15 -0.55 7.97 8.17 1jknA12 TRP 40 HA 0.02 0.34 0.81 -0.75 4.62 5.04 1jknA12 TRP 40 HB2 -0.03 0.01 -0.11 -0.04 3.23 3.06 1jknA12 TRP 40 HB3 -0.06 -0.06 -0.18 -0.04 3.23 2.88 1jknA12 TRP 40 HD1 -0.02 0.28 0.01 -0.04 7.22 7.45 1jknA12 TRP 40 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.08 1jknA12 TRP 40 HE3 -0.14 -0.01 -0.70 -0.04 7.59 6.70 1jknA12 TRP 40 HZ2 -0.06 0.01 -0.09 -0.04 7.44 7.26 1jknA12 TRP 40 HZ3 -0.16 -0.08 -0.34 -0.04 7.13 6.51 1jknA12 TRP 40 HH2 -0.14 0.01 -0.17 -0.04 7.19 6.86 1jknA12 GLN 41 H 0.20 0.52 0.29 -0.55 8.47 8.93 1jknA12 GLN 41 HA 0.30 0.03 0.42 -0.75 4.36 4.36 1jknA12 GLN 41 HB2 0.41 -0.06 0.10 -0.04 2.15 2.56 1jknA12 GLN 41 HB3 0.21 0.12 -0.20 -0.04 2.02 2.10 1jknA12 GLN 41 HG2 0.43 -0.02 -0.26 -0.04 2.40 2.51 1jknA12 GLN 41 HG3 0.37 0.03 -0.21 -0.04 2.39 2.53 1jknA12 GLN 41 HE21 0.53 -0.02 -0.13 -0.04 6.97 7.31 1jknA12 GLN 41 HE22 0.46 -0.03 -0.09 -0.04 7.69 7.98 1jknA12 MET 42 H 0.66 0.08 0.12 -0.55 8.47 8.79 1jknA12 MET 42 HA 0.19 0.23 0.80 -0.75 4.52 4.99 1jknA12 MET 42 HB2 0.09 -0.07 0.03 -0.04 2.15 2.16 1jknA12 MET 42 HB3 0.39 0.13 0.05 -0.04 2.03 2.56 1jknA12 MET 42 HG2 0.09 0.15 -0.03 -0.04 2.63 2.81 1jknA12 MET 42 HG3 0.00 -0.09 -0.05 -0.04 2.56 2.38 1jknA12 MET 42 HE3 -2.11 -0.02 -0.02 -0.04 2.10 -0.09 1jknA12 PRO 43 HA 0.39 0.10 0.48 -0.51 4.44 4.91 1jknA12 PRO 43 HB2 0.09 0.02 -0.03 -0.04 2.28 2.32 1jknA12 PRO 43 HB3 0.22 0.06 0.02 -0.04 2.02 2.28 1jknA12 PRO 43 HG2 0.06 0.20 0.21 -0.04 2.03 2.46 1jknA12 PRO 43 HG3 0.06 -0.04 0.09 -0.04 2.03 2.10 1jknA12 PRO 43 HD2 0.25 0.11 0.32 -0.04 3.68 4.33 1jknA12 PRO 43 HD3 0.23 0.18 0.28 -0.04 3.65 4.30 1jknA12 GLN 44 H 0.18 0.27 0.19 -0.55 8.47 8.57 1jknA12 GLN 44 HA -0.16 0.15 0.67 -0.75 4.36 4.27 1jknA12 GLN 44 HB2 -0.30 -0.07 -0.15 -0.04 2.15 1.59 1jknA12 GLN 44 HB3 -0.21 0.05 -0.38 -0.04 2.02 1.44 1jknA12 GLN 44 HG2 0.09 -0.06 -0.28 -0.04 2.40 2.11 1jknA12 GLN 44 HG3 0.20 0.00 -0.19 -0.04 2.39 2.36 1jknA12 GLN 44 HE21 0.22 -0.07 -0.28 -0.04 6.97 6.81 1jknA12 GLN 44 HE22 0.24 0.05 -0.10 -0.04 7.69 7.84 1jknA12 GLY 45 H -0.07 0.23 0.09 -0.55 8.43 8.13 1jknA12 GLY 45 HA2 0.05 0.06 0.47 -0.51 4.01 4.08 1jknA12 GLY 45 HA3 -0.00 0.10 0.32 -0.51 4.01 3.91 1jknA12 GLY 46 H 0.05 0.16 0.12 -0.55 8.43 8.22 1jknA12 GLY 46 HA2 0.04 0.06 0.73 -0.51 4.01 4.33 1jknA12 GLY 46 HA3 0.05 0.07 0.39 -0.51 4.01 4.01 1jknA12 ILE 47 H 0.04 0.12 -0.11 -0.55 8.25 7.75 1jknA12 ILE 47 HA 0.02 0.00 0.30 -0.75 4.18 3.75 1jknA12 ILE 47 HB 0.08 -0.01 -0.07 -0.04 1.89 1.85 1jknA12 ILE 47 HG12 0.03 -0.00 -0.12 -0.04 1.49 1.35 1jknA12 ILE 47 HG13 0.09 -0.09 -0.27 -0.04 1.21 0.90 1jknA12 ILE 47 HG23 0.06 0.10 -0.04 -0.04 0.93 1.01 1jknA12 ILE 47 HD13 0.14 0.00 -0.11 -0.04 0.88 0.87 1jknA12 ASP 48 H 0.02 -0.01 0.07 -0.55 8.40 7.93 1jknA12 ASP 48 HA 0.02 0.24 0.58 -0.75 4.63 4.71 1jknA12 ASP 48 HB2 0.01 -0.07 0.01 -0.04 2.71 2.62 1jknA12 ASP 48 HB3 0.01 -0.01 0.01 -0.04 2.70 2.68 1jknA12 GLU 49 H 0.02 0.17 0.06 -0.55 8.60 8.30 1jknA12 GLU 49 HA 0.02 0.08 0.56 -0.75 4.29 4.19 1jknA12 GLU 49 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1jknA12 GLU 49 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 1jknA12 GLU 49 HG2 0.02 -0.03 0.10 -0.04 2.34 2.39 1jknA12 GLU 49 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 1jknA12 GLY 50 H 0.03 0.25 0.23 -0.55 8.43 8.39 1jknA12 GLY 50 HA2 0.03 0.03 0.30 -0.51 4.01 3.86 1jknA12 GLY 50 HA3 0.02 0.11 0.53 -0.51 4.01 4.16 1jknA12 GLU 51 H 0.04 0.22 -0.07 -0.55 8.60 8.25 1jknA12 GLU 51 HA 0.02 0.21 0.84 -0.75 4.29 4.61 1jknA12 GLU 51 HB2 0.01 0.05 -0.24 -0.04 2.09 1.87 1jknA12 GLU 51 HB3 0.02 -0.11 -0.02 -0.04 1.99 1.84 1jknA12 GLU 51 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.19 1jknA12 GLU 51 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 1jknA12 ASP 52 H 0.01 0.15 0.11 -0.55 8.40 8.12 1jknA12 ASP 52 HA 0.05 0.21 0.50 -0.75 4.63 4.64 1jknA12 ASP 52 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 1jknA12 ASP 52 HB3 -0.04 -0.19 0.05 -0.04 2.70 2.49 1jknA12 PRO 53 HA -0.01 0.08 0.36 -0.51 4.44 4.37 1jknA12 PRO 53 HB2 0.18 0.02 0.14 -0.04 2.28 2.57 1jknA12 PRO 53 HB3 -0.09 0.07 0.13 -0.04 2.02 2.10 1jknA12 PRO 53 HG2 0.08 0.10 0.11 -0.04 2.03 2.28 1jknA12 PRO 53 HG3 0.17 0.09 0.13 -0.04 2.03 2.37 1jknA12 PRO 53 HD2 0.08 0.09 0.22 -0.04 3.68 4.03 1jknA12 PRO 53 HD3 0.13 0.25 0.29 -0.04 3.65 4.28 1jknA12 ARG 54 H -0.18 0.19 -0.04 -0.55 8.46 7.87 1jknA12 ARG 54 HA -1.74 0.14 0.36 -0.75 4.34 2.35 1jknA12 ARG 54 HB2 -0.48 0.07 0.09 -0.04 1.90 1.53 1jknA12 ARG 54 HB3 -0.25 -0.03 0.00 -0.04 1.80 1.48 1jknA12 ARG 54 HG2 -0.26 -0.00 -0.11 -0.04 1.67 1.26 1jknA12 ARG 54 HG3 -0.62 0.01 0.09 -0.04 1.67 1.11 1jknA12 ARG 54 HD2 -0.09 0.04 -0.01 -0.04 3.22 3.11 1jknA12 ARG 54 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1jknA12 ASN 55 H -0.16 0.04 -0.69 -0.55 8.53 7.17 1jknA12 ASN 55 HA -0.10 0.15 0.57 -0.75 4.76 4.63 1jknA12 ASN 55 HB2 -0.05 0.01 0.13 -0.04 2.88 2.92 1jknA12 ASN 55 HB3 -0.04 0.03 -0.03 -0.04 2.79 2.70 1jknA12 ASN 55 HD21 -0.03 0.03 -0.02 -0.04 7.03 6.97 1jknA12 ASN 55 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.68 1jknA12 ALA 56 H -0.07 0.85 0.09 -0.55 8.40 8.71 1jknA12 ALA 56 HA -0.04 0.03 0.33 -0.75 4.34 3.90 1jknA12 ALA 56 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.34 1jknA12 ALA 57 H -0.14 0.46 -0.50 -0.55 8.40 7.67 1jknA12 ALA 57 HA -0.09 0.09 0.34 -0.75 4.34 3.93 1jknA12 ALA 57 HB3 -0.07 0.07 -0.14 -0.04 1.41 1.23 1jknA12 ILE 58 H -0.06 0.38 -0.16 -0.55 8.25 7.86 1jknA12 ILE 58 HA -0.04 0.02 0.30 -0.75 4.18 3.71 1jknA12 ILE 58 HB -0.01 0.05 0.16 -0.04 1.89 2.05 1jknA12 ILE 58 HG12 0.34 -0.05 0.06 -0.04 1.49 1.80 1jknA12 ILE 58 HG13 0.18 0.08 0.18 -0.04 1.21 1.61 1jknA12 ILE 58 HG23 0.06 -0.00 -0.00 -0.04 0.93 0.94 1jknA12 ILE 58 HD13 -0.09 -0.06 0.02 -0.04 0.88 0.71 1jknA12 ARG 59 H -0.06 0.32 -0.68 -0.55 8.46 7.50 1jknA12 ARG 59 HA -0.04 0.10 0.54 -0.75 4.34 4.18 1jknA12 ARG 59 HB2 -0.03 0.09 0.01 -0.04 1.90 1.92 1jknA12 ARG 59 HB3 -0.04 0.05 0.03 -0.04 1.80 1.80 1jknA12 ARG 59 HG2 -0.02 -0.00 -0.15 -0.04 1.67 1.46 1jknA12 ARG 59 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.59 1jknA12 ARG 59 HD2 -0.02 -0.00 -0.06 -0.04 3.22 3.11 1jknA12 ARG 59 HD3 -0.02 -0.02 -0.08 -0.04 3.22 3.06 1jknA12 GLU 60 H -0.06 0.65 -0.05 -0.55 8.60 8.60 1jknA12 GLU 60 HA -0.03 -0.01 0.34 -0.75 4.29 3.83 1jknA12 GLU 60 HB2 -0.06 0.10 0.18 -0.04 2.09 2.27 1jknA12 GLU 60 HB3 -0.04 -0.03 -0.19 -0.04 1.99 1.68 1jknA12 GLU 60 HG2 -0.03 0.07 0.00 -0.04 2.34 2.34 1jknA12 GLU 60 HG3 -0.02 -0.06 -0.27 -0.04 2.34 1.94 1jknA12 LEU 61 H -0.13 0.78 -0.39 -0.55 8.37 8.09 1jknA12 LEU 61 HA -0.12 0.00 0.33 -0.75 4.35 3.81 1jknA12 LEU 61 HB2 -0.40 -0.03 -0.07 -0.04 1.64 1.10 1jknA12 LEU 61 HB3 -0.29 0.17 -0.00 -0.04 1.64 1.48 1jknA12 LEU 61 HG -0.19 0.20 -0.33 -0.04 1.64 1.28 1jknA12 LEU 61 HD13 -0.27 -0.07 -0.16 -0.04 0.93 0.38 1jknA12 LEU 61 HD23 -0.46 0.00 -0.21 -0.04 0.89 0.18 1jknA12 ARG 62 H -0.09 0.41 -0.19 -0.55 8.46 8.03 1jknA12 ARG 62 HA -0.05 -0.14 0.13 -0.75 4.34 3.53 1jknA12 ARG 62 HB2 -0.02 -0.05 -0.11 -0.04 1.90 1.68 1jknA12 ARG 62 HB3 -0.04 0.17 0.03 -0.04 1.80 1.91 1jknA12 ARG 62 HG2 -0.04 0.24 0.10 -0.04 1.67 1.93 1jknA12 ARG 62 HG3 -0.02 -0.06 -0.33 -0.04 1.67 1.22 1jknA12 ARG 62 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.09 1jknA12 ARG 62 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 1jknA12 GLU 63 H -0.04 0.20 -1.14 -0.55 8.60 7.08 1jknA12 GLU 63 HA -0.01 -0.15 0.78 -0.75 4.29 4.16 1jknA12 GLU 63 HB2 -0.02 0.14 0.19 -0.04 2.09 2.35 1jknA12 GLU 63 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.89 1jknA12 GLU 63 HG2 -0.02 -0.10 -0.02 -0.04 2.34 2.17 1jknA12 GLU 63 HG3 -0.02 0.12 -0.12 -0.04 2.34 2.27 1jknA12 GLU 64 H -0.00 0.66 0.24 -0.55 8.60 8.96 1jknA12 GLU 64 HA 0.03 0.21 0.72 -0.75 4.29 4.50 1jknA12 GLU 64 HB2 0.07 0.04 0.18 -0.04 2.09 2.33 1jknA12 GLU 64 HB3 0.19 -0.10 0.09 -0.04 1.99 2.13 1jknA12 GLU 64 HG2 0.02 -0.07 0.08 -0.04 2.34 2.33 1jknA12 GLU 64 HG3 0.07 0.17 0.19 -0.04 2.34 2.73 1jknA12 THR 65 H 0.01 0.66 0.17 -0.55 8.28 8.57 1jknA12 THR 65 HA 0.16 0.19 0.76 -0.75 4.39 4.75 1jknA12 THR 65 HB -0.26 -0.19 -0.16 -0.04 4.32 3.67 1jknA12 THR 65 HG23 -0.10 -0.01 -0.08 -0.04 1.22 0.99 1jknA12 GLY 66 H -0.02 0.14 -0.20 -0.55 8.43 7.81 1jknA12 GLY 66 HA2 -0.00 0.40 0.26 -0.51 4.01 4.16 1jknA12 GLY 66 HA3 0.02 0.13 0.44 -0.51 4.01 4.09 1jknA12 VAL 67 H -0.11 0.03 -0.69 -0.55 8.24 6.92 1jknA12 VAL 67 HA 0.02 0.09 0.26 -0.75 4.13 3.75 1jknA12 VAL 67 HB -0.20 0.00 -0.18 -0.04 2.12 1.71 1jknA12 VAL 67 HG13 0.17 -0.05 -0.43 -0.04 0.97 0.62 1jknA12 VAL 67 HG23 -0.48 0.01 -0.25 -0.04 0.95 0.19 1jknA12 THR 68 H 0.04 0.11 0.15 -0.55 8.28 8.02 1jknA12 THR 68 HA -0.01 0.23 0.76 -0.75 4.39 4.62 1jknA12 THR 68 HB -0.01 0.00 0.06 -0.04 4.32 4.33 1jknA12 THR 68 HG23 0.00 0.08 -0.01 -0.04 1.22 1.25 1jknA12 SER 69 H -0.01 -0.02 -0.02 -0.55 8.46 7.86 1jknA12 SER 69 HA -0.07 0.24 0.61 -0.75 4.49 4.51 1jknA12 SER 69 HB2 -0.53 -0.22 -0.13 -0.04 3.95 3.02 1jknA12 SER 69 HB3 -0.22 0.40 -0.39 -0.04 3.93 3.68 1jknA12 ALA 70 H 0.03 0.55 -0.11 -0.55 8.40 8.32 1jknA12 ALA 70 HA 0.12 0.21 0.60 -0.75 4.34 4.52 1jknA12 ALA 70 HB3 0.20 0.01 -0.34 -0.04 1.41 1.25 1jknA12 GLU 71 H 0.08 0.50 0.16 -0.55 8.60 8.80 1jknA12 GLU 71 HA -0.03 0.20 0.96 -0.75 4.29 4.67 1jknA12 GLU 71 HB2 -0.07 0.00 -0.03 -0.04 2.09 1.96 1jknA12 GLU 71 HB3 -0.08 0.03 0.07 -0.04 1.99 1.97 1jknA12 GLU 71 HG2 -0.01 -0.10 -0.45 -0.04 2.34 1.74 1jknA12 GLU 71 HG3 -0.04 0.04 -0.07 -0.04 2.34 2.23 1jknA12 VAL 72 H -0.37 0.14 0.15 -0.55 8.24 7.62 1jknA12 VAL 72 HA -0.88 0.39 0.79 -0.75 4.13 3.67 1jknA12 VAL 72 HB -0.38 -0.06 0.15 -0.04 2.12 1.79 1jknA12 VAL 72 HG13 -0.25 0.01 -0.08 -0.04 0.97 0.61 1jknA12 VAL 72 HG23 -1.24 0.01 0.02 -0.04 0.95 -0.30 1jknA12 ILE 73 H -0.41 0.20 -0.03 -0.55 8.25 7.46 1jknA12 ILE 73 HA -0.21 0.20 0.79 -0.75 4.18 4.21 1jknA12 ILE 73 HB -0.29 0.00 -0.11 -0.04 1.89 1.45 1jknA12 ILE 73 HG12 -0.18 -0.07 -0.07 -0.04 1.49 1.14 1jknA12 ILE 73 HG13 -0.08 0.02 -0.12 -0.04 1.21 0.98 1jknA12 ILE 73 HG23 -0.02 0.02 0.03 -0.04 0.93 0.91 1jknA12 ILE 73 HD13 -0.10 0.06 -0.22 -0.04 0.88 0.58 1jknA12 ALA 74 H -0.54 0.12 0.15 -0.55 8.40 7.58 1jknA12 ALA 74 HA -0.55 0.19 0.59 -0.75 4.34 3.82 1jknA12 ALA 74 HB3 -1.05 0.03 -0.09 -0.04 1.41 0.26 1jknA12 GLU 75 H -0.11 0.30 0.07 -0.55 8.60 8.31 1jknA12 GLU 75 HA -0.29 0.07 0.88 -0.75 4.29 4.20 1jknA12 GLU 75 HB2 -0.38 0.08 -0.04 -0.04 2.09 1.72 1jknA12 GLU 75 HB3 0.15 0.01 -0.08 -0.04 1.99 2.03 1jknA12 GLU 75 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 1jknA12 GLU 75 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.26 1jknA12 VAL 76 H -0.05 0.47 0.22 -0.55 8.24 8.33 1jknA12 VAL 76 HA -0.15 0.08 0.45 -0.75 4.13 3.76 1jknA12 VAL 76 HB -0.10 0.09 0.24 -0.04 2.12 2.31 1jknA12 VAL 76 HG13 -0.10 0.03 -0.02 -0.04 0.97 0.84 1jknA12 VAL 76 HG23 -0.22 -0.01 -0.00 -0.04 0.95 0.67 1jknA12 PRO 77 HA -0.15 0.08 0.43 -0.51 4.44 4.30 1jknA12 PRO 77 HB2 -0.15 -0.00 0.04 -0.04 2.28 2.12 1jknA12 PRO 77 HB3 -0.14 0.04 0.16 -0.04 2.02 2.04 1jknA12 PRO 77 HG2 -0.93 -0.02 0.06 -0.04 2.03 1.10 1jknA12 PRO 77 HG3 -0.29 0.06 0.11 -0.04 2.03 1.86 1jknA12 PRO 77 HD2 -0.60 0.05 0.27 -0.04 3.68 3.35 1jknA12 PRO 77 HD3 -0.22 0.23 0.28 -0.04 3.65 3.90 1jknA12 TYR 78 H -0.50 0.09 -0.33 -0.55 8.29 7.01 1jknA12 TYR 78 HA 0.19 0.23 0.92 -0.75 4.56 5.15 1jknA12 TYR 78 HB2 0.16 -0.40 0.21 -0.04 3.06 2.99 1jknA12 TYR 78 HB3 0.11 0.15 0.00 -0.04 2.98 3.20 1jknA12 TYR 78 HD2 0.03 0.01 -0.19 -0.04 7.15 6.96 1jknA12 TYR 78 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.74 1jknA12 TRP 79 H 0.65 -0.22 0.24 -0.55 7.97 8.09 1jknA12 TRP 79 HA 0.18 0.34 0.76 -0.75 4.62 5.15 1jknA12 TRP 79 HB2 0.08 -0.08 -0.13 -0.04 3.23 3.06 1jknA12 TRP 79 HB3 0.09 0.04 -0.29 -0.04 3.23 3.02 1jknA12 TRP 79 HD1 0.11 -0.19 -0.14 -0.04 7.22 6.95 1jknA12 TRP 79 HE1 0.07 0.10 -0.14 -0.04 10.20 10.19 1jknA12 TRP 79 HE3 0.05 0.06 -0.59 -0.04 7.59 7.07 1jknA12 TRP 79 HZ2 0.06 0.01 -0.01 -0.04 7.44 7.47 1jknA12 TRP 79 HZ3 0.03 0.02 0.12 -0.04 7.13 7.26 1jknA12 TRP 79 HH2 0.05 -0.01 0.04 -0.04 7.19 7.22 1jknA12 LEU 80 H 0.40 0.94 0.37 -0.55 8.37 9.53 1jknA12 LEU 80 HA 0.15 0.06 0.92 -0.75 4.35 4.73 1jknA12 LEU 80 HB2 0.56 0.01 0.22 -0.04 1.64 2.39 1jknA12 LEU 80 HB3 0.19 -0.03 0.02 -0.04 1.64 1.79 1jknA12 LEU 80 HG 0.31 -0.02 -0.07 -0.04 1.64 1.83 1jknA12 LEU 80 HD13 -0.20 -0.02 0.07 -0.04 0.93 0.74 1jknA12 LEU 80 HD23 -0.01 0.02 -0.35 -0.04 0.89 0.51 1jknA12 THR 81 H 0.06 0.15 0.10 -0.55 8.28 8.04 1jknA12 THR 81 HA -0.17 0.51 0.95 -0.75 4.39 4.93 1jknA12 THR 81 HB -1.16 -0.05 -0.18 -0.04 4.32 2.89 1jknA12 THR 81 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.89 1jknA12 TYR 82 H -0.61 0.23 0.23 -0.55 8.29 7.59 1jknA12 TYR 82 HA -0.12 0.18 0.91 -0.75 4.56 4.77 1jknA12 TYR 82 HB2 -0.05 0.20 0.11 -0.04 3.06 3.28 1jknA12 TYR 82 HB3 -0.00 -0.01 0.01 -0.04 2.98 2.93 1jknA12 TYR 82 HD2 0.03 -0.05 -0.30 -0.04 7.15 6.79 1jknA12 TYR 82 HE2 0.36 0.04 -0.05 -0.04 6.85 7.16 1jknA12 ASP 83 H -0.02 0.19 0.22 -0.55 8.40 8.25 1jknA12 ASP 83 HA -0.45 0.29 1.15 -0.75 4.63 4.88 1jknA12 ASP 83 HB2 -0.03 -0.06 0.01 -0.04 2.71 2.60 1jknA12 ASP 83 HB3 0.00 0.19 0.20 -0.04 2.70 3.05 1jknA12 PHE 84 H -0.12 0.32 0.23 -0.55 8.34 8.22 1jknA12 PHE 84 HA -0.46 0.18 0.88 -0.75 4.62 4.46 1jknA12 PHE 84 HB2 -0.17 -0.03 0.01 -0.04 3.15 2.91 1jknA12 PHE 84 HB3 -0.32 -0.05 0.04 -0.04 3.06 2.69 1jknA12 PHE 84 HD2 -0.13 0.03 -0.04 -0.04 7.28 7.10 1jknA12 PHE 84 HE2 -0.03 0.03 -0.22 -0.04 7.38 7.12 1jknA12 PHE 84 HZ -0.10 0.02 -0.21 -0.04 7.32 6.99 1jknA12 PRO 85 HA -0.03 0.20 0.43 -0.51 4.44 4.54 1jknA12 PRO 85 HB2 -0.02 -0.12 0.16 -0.04 2.28 2.26 1jknA12 PRO 85 HB3 -0.02 0.13 0.18 -0.04 2.02 2.27 1jknA12 PRO 85 HG2 -0.10 -0.22 0.15 -0.04 2.03 1.82 1jknA12 PRO 85 HG3 -0.10 0.14 0.13 -0.04 2.03 2.15 1jknA12 PRO 85 HD2 -0.39 0.09 0.27 -0.04 3.68 3.60 1jknA12 PRO 85 HD3 -0.65 0.23 0.24 -0.04 3.65 3.43 1jknA12 PRO 86 HA -0.01 0.14 0.43 -0.51 4.44 4.50 1jknA12 PRO 86 HB2 -0.00 0.07 0.02 -0.04 2.28 2.32 1jknA12 PRO 86 HB3 0.00 0.08 0.14 -0.04 2.02 2.20 1jknA12 PRO 86 HG2 0.00 0.03 0.08 -0.04 2.03 2.09 1jknA12 PRO 86 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1jknA12 PRO 86 HD2 0.00 0.08 0.27 -0.04 3.68 3.99 1jknA12 PRO 86 HD3 0.00 0.21 0.22 -0.04 3.65 4.05 1jknA12 LYS 87 H -0.02 0.03 -0.36 -0.55 8.42 7.53 1jknA12 LYS 87 HA -0.02 0.24 0.71 -0.75 4.32 4.50 1jknA12 LYS 87 HB2 -0.00 0.03 0.03 -0.04 1.87 1.89 1jknA12 LYS 87 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1jknA12 LYS 87 HG2 -0.00 0.01 -0.14 -0.04 1.46 1.29 1jknA12 LYS 87 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 1jknA12 LYS 87 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1jknA12 LYS 87 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1jknA12 LYS 87 HE2 0.01 0.01 -0.04 -0.04 2.99 2.94 1jknA12 LYS 87 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1jknA12 VAL 88 H -0.05 -0.00 -0.16 -0.55 8.24 7.48 1jknA12 VAL 88 HA -0.09 0.18 0.62 -0.75 4.13 4.09 1jknA12 VAL 88 HB -0.11 -0.01 0.15 -0.04 2.12 2.11 1jknA12 VAL 88 HG13 -0.20 0.02 -0.08 -0.04 0.97 0.68 1jknA12 VAL 88 HG23 -0.05 0.00 0.00 -0.04 0.95 0.86 1jknA12 ARG 89 H -0.05 0.78 0.00 -0.55 8.46 8.64 1jknA12 ARG 89 HA -0.26 0.06 0.40 -0.75 4.34 3.79 1jknA12 ARG 89 HB2 0.06 0.27 -0.02 -0.04 1.90 2.17 1jknA12 ARG 89 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.70 1jknA12 ARG 89 HG2 0.01 -0.01 0.07 -0.04 1.67 1.69 1jknA12 ARG 89 HG3 0.29 -0.01 0.10 -0.04 1.67 2.01 1jknA12 ARG 89 HD2 0.08 0.02 0.02 -0.04 3.22 3.29 1jknA12 ARG 89 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 1jknA12 GLU 90 H -0.05 0.14 -0.46 -0.55 8.60 7.68 1jknA12 GLU 90 HA -0.05 0.08 0.38 -0.75 4.29 3.94 1jknA12 GLU 90 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 1jknA12 GLU 90 HB3 -0.03 0.08 0.08 -0.04 1.99 2.07 1jknA12 GLU 90 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 1jknA12 GLU 90 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1jknA12 LYS 91 H -0.08 0.03 -0.83 -0.55 8.42 6.99 1jknA12 LYS 91 HA -0.03 0.09 0.56 -0.75 4.32 4.18 1jknA12 LYS 91 HB2 -0.03 0.15 0.19 -0.04 1.87 2.14 1jknA12 LYS 91 HB3 -0.08 -0.00 0.31 -0.04 1.79 1.97 1jknA12 LYS 91 HG2 0.01 -0.09 -0.06 -0.04 1.46 1.27 1jknA12 LYS 91 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1jknA12 LYS 91 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 1jknA12 LYS 91 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1jknA12 LYS 91 HE2 0.07 -0.00 -0.06 -0.04 2.99 2.95 1jknA12 LYS 91 HE3 0.10 -0.07 -0.13 -0.04 2.99 2.85 1jknA12 LEU 92 H -0.20 0.89 0.08 -0.55 8.37 8.59 1jknA12 LEU 92 HA -0.08 -0.06 0.48 -0.75 4.35 3.94 1jknA12 LEU 92 HB2 -0.45 0.13 0.19 -0.04 1.64 1.47 1jknA12 LEU 92 HB3 -0.50 -0.04 0.03 -0.04 1.64 1.08 1jknA12 LEU 92 HG -0.54 0.19 0.07 -0.04 1.64 1.32 1jknA12 LEU 92 HD13 -1.43 -0.02 -0.09 -0.04 0.93 -0.65 1jknA12 LEU 92 HD23 -1.45 -0.01 0.00 -0.04 0.89 -0.62 1jknA12 ASN 93 H -0.12 0.54 -0.16 -0.55 8.53 8.24 1jknA12 ASN 93 HA -0.06 0.17 0.40 -0.75 4.76 4.52 1jknA12 ASN 93 HB2 -0.07 0.07 0.08 -0.04 2.88 2.93 1jknA12 ASN 93 HB3 -0.06 -0.04 -0.06 -0.04 2.79 2.59 1jknA12 ASN 93 HD21 -0.08 0.30 -0.01 -0.04 7.03 7.19 1jknA12 ASN 93 HD22 -0.07 -0.12 0.01 -0.04 7.74 7.51 1jknA12 ILE 94 H -0.01 0.20 -0.76 -0.55 8.25 7.12 1jknA12 ILE 94 HA 0.00 0.14 0.78 -0.75 4.18 4.34 1jknA12 ILE 94 HB 0.01 0.06 0.15 -0.04 1.89 2.06 1jknA12 ILE 94 HG12 -0.01 -0.06 -0.01 -0.04 1.49 1.36 1jknA12 ILE 94 HG13 -0.02 -0.09 -0.16 -0.04 1.21 0.90 1jknA12 ILE 94 HG23 0.00 -0.02 -0.04 -0.04 0.93 0.83 1jknA12 ILE 94 HD13 -0.02 -0.02 0.09 -0.04 0.88 0.89 1jknA12 GLN 95 H 0.06 0.76 0.26 -0.55 8.47 9.00 1jknA12 GLN 95 HA 0.07 0.06 0.52 -0.75 4.36 4.26 1jknA12 GLN 95 HB2 0.11 0.08 0.11 -0.04 2.15 2.42 1jknA12 GLN 95 HB3 0.39 -0.07 0.05 -0.04 2.02 2.34 1jknA12 GLN 95 HG2 0.07 0.04 0.06 -0.04 2.40 2.53 1jknA12 GLN 95 HG3 0.08 -0.03 0.02 -0.04 2.39 2.41 1jknA12 GLN 95 HE21 0.26 0.07 -0.26 -0.04 6.97 7.01 1jknA12 GLN 95 HE22 0.23 -0.02 -0.07 -0.04 7.69 7.79 1jknA12 TRP 96 H 0.35 0.19 0.26 -0.55 7.97 8.22 1jknA12 TRP 96 HA -0.02 0.10 0.55 -0.75 4.62 4.50 1jknA12 TRP 96 HB2 -0.07 -0.05 0.08 -0.04 3.23 3.15 1jknA12 TRP 96 HB3 -0.01 -0.03 -0.05 -0.04 3.23 3.10 1jknA12 TRP 96 HD1 -0.05 -0.08 -0.07 -0.04 7.22 6.98 1jknA12 TRP 96 HE1 -0.02 -0.01 -0.04 -0.04 10.20 10.09 1jknA12 TRP 96 HE3 0.04 -0.00 -0.06 -0.04 7.59 7.53 1jknA12 TRP 96 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.39 1jknA12 TRP 96 HZ3 0.08 -0.03 -0.06 -0.04 7.13 7.07 1jknA12 TRP 96 HH2 0.08 -0.00 -0.06 -0.04 7.19 7.17 1jknA12 GLY 97 H 0.13 0.50 -0.33 -0.55 8.43 8.18 1jknA12 GLY 97 HA2 0.02 0.36 0.25 -0.51 4.01 4.13 1jknA12 GLY 97 HA3 0.04 0.05 0.42 -0.51 4.01 4.02 1jknA12 SER 98 H 0.05 0.11 -0.18 -0.55 8.46 7.89 1jknA12 SER 98 HA -0.13 0.21 0.88 -0.75 4.49 4.70 1jknA12 SER 98 HB2 0.17 -0.08 -0.14 -0.04 3.95 3.86 1jknA12 SER 98 HB3 0.31 0.03 -0.04 -0.04 3.93 4.20 1jknA12 ASP 99 H -0.86 0.18 0.02 -0.55 8.40 7.20 1jknA12 ASP 99 HA -0.25 0.23 0.90 -0.75 4.63 4.75 1jknA12 ASP 99 HB2 -0.28 -0.01 0.12 -0.04 2.71 2.50 1jknA12 ASP 99 HB3 -0.28 0.05 -0.05 -0.04 2.70 2.38 1jknA12 TRP 100 H -0.06 0.23 -0.17 -0.55 7.97 7.41 1jknA12 TRP 100 HA 0.03 0.25 1.01 -0.75 4.62 5.15 1jknA12 TRP 100 HB2 0.14 0.03 0.04 -0.04 3.23 3.39 1jknA12 TRP 100 HB3 0.11 0.04 0.20 -0.04 3.23 3.55 1jknA12 TRP 100 HD1 0.09 0.03 -0.07 -0.04 7.22 7.22 1jknA12 TRP 100 HE1 0.07 0.06 -0.04 -0.04 10.20 10.26 1jknA12 TRP 100 HE3 0.01 0.21 0.12 -0.04 7.59 7.88 1jknA12 TRP 100 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.44 1jknA12 TRP 100 HZ3 -0.00 -0.06 -0.01 -0.04 7.13 7.02 1jknA12 TRP 100 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1jknA12 LYS 101 H 0.29 0.29 0.12 -0.55 8.42 8.57 1jknA12 LYS 101 HA 0.18 0.12 0.54 -0.75 4.32 4.41 1jknA12 LYS 101 HB2 0.01 -0.02 -0.05 -0.04 1.87 1.77 1jknA12 LYS 101 HB3 0.11 -0.00 0.04 -0.04 1.79 1.89 1jknA12 LYS 101 HG2 0.01 0.01 -0.00 -0.04 1.46 1.43 1jknA12 LYS 101 HG3 0.06 0.01 -0.05 -0.04 1.46 1.45 1jknA12 LYS 101 HD2 -0.17 -0.05 -0.00 -0.04 1.69 1.42 1jknA12 LYS 101 HD3 -0.08 0.02 0.01 -0.04 1.68 1.59 1jknA12 LYS 101 HE2 0.22 0.11 0.21 -0.04 2.99 3.49 1jknA12 LYS 101 HE3 0.07 -0.07 0.12 -0.04 2.99 3.07 1jknA12 GLY 102 H 0.43 0.08 -0.12 -0.55 8.43 8.28 1jknA12 GLY 102 HA2 -0.25 0.10 0.54 -0.51 4.01 3.89 1jknA12 GLY 102 HA3 -0.02 0.11 0.38 -0.51 4.01 3.96 1jknA12 GLN 103 H -0.49 0.24 0.18 -0.55 8.47 7.85 1jknA12 GLN 103 HA -0.04 -0.01 0.67 -0.75 4.36 4.23 1jknA12 GLN 103 HB2 -0.06 0.05 -0.13 -0.04 2.15 1.98 1jknA12 GLN 103 HB3 -0.00 0.10 -0.17 -0.04 2.02 1.90 1jknA12 GLN 103 HG2 -1.26 -0.10 0.20 -0.04 2.40 1.21 1jknA12 GLN 103 HG3 -0.26 0.01 -0.10 -0.04 2.39 2.01 1jknA12 GLN 103 HE21 0.64 0.00 -0.17 -0.04 6.97 7.40 1jknA12 GLN 103 HE22 0.22 0.01 -0.16 -0.04 7.69 7.72 1jknA12 ALA 104 H 0.02 0.28 -0.01 -0.55 8.40 8.14 1jknA12 ALA 104 HA 0.06 0.14 0.53 -0.75 4.34 4.31 1jknA12 ALA 104 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 1jknA12 GLN 105 H 0.30 0.62 0.26 -0.55 8.47 9.11 1jknA12 GLN 105 HA 0.29 0.38 1.10 -0.75 4.36 5.38 1jknA12 GLN 105 HB2 -0.29 -0.20 -0.26 -0.04 2.15 1.36 1jknA12 GLN 105 HB3 -0.00 -0.07 -0.41 -0.04 2.02 1.50 1jknA12 GLN 105 HG2 0.22 0.18 -0.07 -0.04 2.40 2.69 1jknA12 GLN 105 HG3 0.35 -0.03 0.00 -0.04 2.39 2.67 1jknA12 GLN 105 HE21 -1.50 -0.06 -0.19 -0.04 6.97 5.17 1jknA12 GLN 105 HE22 -0.33 0.03 -0.22 -0.04 7.69 7.13 1jknA12 LYS 106 H -0.29 0.33 0.26 -0.55 8.42 8.16 1jknA12 LYS 106 HA -0.21 0.23 1.03 -0.75 4.32 4.61 1jknA12 LYS 106 HB2 -1.08 -0.07 0.16 -0.04 1.87 0.84 1jknA12 LYS 106 HB3 -0.57 0.05 0.08 -0.04 1.79 1.31 1jknA12 LYS 106 HG2 -0.77 0.28 -0.32 -0.04 1.46 0.60 1jknA12 LYS 106 HG3 -3.14 -0.11 -0.22 -0.04 1.46 -2.06 1jknA12 LYS 106 HD2 -0.57 -0.11 -0.10 -0.04 1.69 0.87 1jknA12 LYS 106 HD3 -0.55 0.10 -0.07 -0.04 1.68 1.11 1jknA12 LYS 106 HE2 -0.25 0.11 -0.66 -0.04 2.99 2.16 1jknA12 LYS 106 HE3 -0.20 -0.18 -0.40 -0.04 2.99 2.17 1jknA12 TRP 107 H 0.36 0.20 0.13 -0.55 7.97 8.12 1jknA12 TRP 107 HA 0.14 0.10 0.54 -0.75 4.62 4.64 1jknA12 TRP 107 HB2 -0.09 0.00 0.12 -0.04 3.23 3.22 1jknA12 TRP 107 HB3 0.07 0.02 -0.07 -0.04 3.23 3.21 1jknA12 TRP 107 HD1 0.03 0.04 0.09 -0.04 7.22 7.35 1jknA12 TRP 107 HE1 0.21 0.05 -0.01 -0.04 10.20 10.41 1jknA12 TRP 107 HE3 0.00 -0.00 -0.25 -0.04 7.59 7.30 1jknA12 TRP 107 HZ2 0.18 0.00 -0.12 -0.04 7.44 7.46 1jknA12 TRP 107 HZ3 -0.13 0.05 -0.20 -0.04 7.13 6.81 1jknA12 TRP 107 HH2 0.04 0.06 -0.17 -0.04 7.19 7.08 1jknA12 PHE 108 H 0.53 0.67 0.34 -0.55 8.34 9.33 1jknA12 PHE 108 HA 0.19 0.06 1.05 -0.75 4.62 5.17 1jknA12 PHE 108 HB2 0.35 0.00 0.17 -0.04 3.15 3.63 1jknA12 PHE 108 HB3 -0.05 0.10 0.11 -0.04 3.06 3.19 1jknA12 PHE 108 HD2 -0.07 0.12 0.05 -0.04 7.28 7.34 1jknA12 PHE 108 HE2 -0.14 -0.04 -0.05 -0.04 7.38 7.11 1jknA12 PHE 108 HZ -0.13 -0.09 -0.02 -0.04 7.32 7.04 1jknA12 LEU 109 H -0.61 0.56 0.19 -0.55 8.37 7.97 1jknA12 LEU 109 HA -0.10 0.28 0.71 -0.75 4.35 4.49 1jknA12 LEU 109 HB2 -2.57 0.03 0.03 -0.04 1.64 -0.91 1jknA12 LEU 109 HB3 -0.83 -0.27 0.15 -0.04 1.64 0.65 1jknA12 LEU 109 HG -0.19 -0.05 -0.02 -0.04 1.64 1.34 1jknA12 LEU 109 HD13 0.13 0.03 -0.08 -0.04 0.93 0.97 1jknA12 LEU 109 HD23 -0.24 0.02 -0.15 -0.04 0.89 0.47 1jknA12 PHE 110 H 0.12 0.53 0.40 -0.55 8.34 8.83 1jknA12 PHE 110 HA -0.07 0.26 0.77 -0.75 4.62 4.83 1jknA12 PHE 110 HB2 0.02 -0.03 -0.27 -0.04 3.15 2.83 1jknA12 PHE 110 HB3 0.01 -0.08 -0.31 -0.04 3.06 2.64 1jknA12 PHE 110 HD2 0.01 0.01 -0.75 -0.04 7.28 6.51 1jknA12 PHE 110 HE2 0.00 0.02 -0.13 -0.04 7.38 7.22 1jknA12 PHE 110 HZ -0.15 -0.03 -0.12 -0.04 7.32 6.98 1jknA12 LYS 111 H -0.01 0.95 0.31 -0.55 8.42 9.12 1jknA12 LYS 111 HA 0.07 0.11 0.87 -0.75 4.32 4.61 1jknA12 LYS 111 HB2 -0.02 0.01 0.01 -0.04 1.87 1.82 1jknA12 LYS 111 HB3 -0.02 -0.01 0.10 -0.04 1.79 1.82 1jknA12 LYS 111 HG2 -0.01 0.01 -0.27 -0.04 1.46 1.15 1jknA12 LYS 111 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1jknA12 LYS 111 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.60 1jknA12 LYS 111 HD3 -0.03 -0.01 -0.06 -0.04 1.68 1.54 1jknA12 LYS 111 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 1jknA12 LYS 111 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 1jknA12 PHE 112 H 0.18 0.55 0.32 -0.55 8.34 8.84 1jknA12 PHE 112 HA 0.01 0.13 0.54 -0.75 4.62 4.54 1jknA12 PHE 112 HB2 0.05 0.11 0.13 -0.04 3.15 3.41 1jknA12 PHE 112 HB3 -0.06 -0.12 0.18 -0.04 3.06 3.03 1jknA12 PHE 112 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.16 1jknA12 PHE 112 HE2 -0.02 -0.10 -0.36 -0.04 7.38 6.86 1jknA12 PHE 112 HZ -0.03 0.14 -0.23 -0.04 7.32 7.15 1jknA12 THR 113 H -0.33 0.92 0.22 -0.55 8.28 8.54 1jknA12 THR 113 HA -0.20 0.19 0.85 -0.75 4.39 4.48 1jknA12 THR 113 HB -0.11 -0.01 0.12 -0.04 4.32 4.28 1jknA12 THR 113 HG23 -0.05 -0.00 -0.33 -0.04 1.22 0.79 1jknA12 GLY 114 H -1.29 0.09 -0.15 -0.55 8.43 6.54 1jknA12 GLY 114 HA2 -0.28 0.24 0.80 -0.51 4.01 4.26 1jknA12 GLY 114 HA3 -0.54 -0.08 0.41 -0.51 4.01 3.29 1jknA12 GLN 115 H -0.07 0.17 0.21 -0.55 8.47 8.24 1jknA12 GLN 115 HA 0.17 0.27 0.96 -0.75 4.36 5.00 1jknA12 GLN 115 HB2 0.10 -0.10 0.05 -0.04 2.15 2.15 1jknA12 GLN 115 HB3 0.10 0.06 0.13 -0.04 2.02 2.28 1jknA12 GLN 115 HG2 -0.02 -0.07 -0.09 -0.04 2.40 2.18 1jknA12 GLN 115 HG3 0.03 0.07 -0.03 -0.04 2.39 2.42 1jknA12 GLN 115 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 1jknA12 GLN 115 HE22 0.05 -0.04 0.00 -0.04 7.69 7.66 1jknA12 ASP 116 H 0.29 0.24 0.16 -0.55 8.40 8.54 1jknA12 ASP 116 HA 0.18 0.07 0.34 -0.75 4.63 4.46 1jknA12 ASP 116 HB2 0.30 -0.02 0.13 -0.04 2.71 3.09 1jknA12 ASP 116 HB3 0.47 0.10 0.04 -0.04 2.70 3.27 1jknA12 GLN 117 H 0.19 -0.09 -0.82 -0.55 8.47 7.20 1jknA12 GLN 117 HA 0.18 0.19 0.49 -0.75 4.36 4.46 1jknA12 GLN 117 HB2 0.10 -0.07 -0.01 -0.04 2.15 2.13 1jknA12 GLN 117 HB3 0.10 0.07 0.03 -0.04 2.02 2.18 1jknA12 GLN 117 HG2 0.13 -0.11 -0.04 -0.04 2.40 2.34 1jknA12 GLN 117 HG3 0.09 0.03 -0.01 -0.04 2.39 2.46 1jknA12 GLN 117 HE21 0.17 -0.11 -0.15 -0.04 6.97 6.83 1jknA12 GLN 117 HE22 0.14 0.05 -0.06 -0.04 7.69 7.77 1jknA12 GLU 118 H 0.20 0.68 -0.05 -0.55 8.60 8.88 1jknA12 GLU 118 HA 0.08 0.16 0.55 -0.75 4.29 4.32 1jknA12 GLU 118 HB2 0.09 -0.15 0.21 -0.04 2.09 2.21 1jknA12 GLU 118 HB3 0.25 -0.03 0.02 -0.04 1.99 2.19 1jknA12 GLU 118 HG2 0.01 -0.27 0.15 -0.04 2.34 2.19 1jknA12 GLU 118 HG3 0.05 0.15 0.23 -0.04 2.34 2.73 1jknA12 ILE 119 H 0.12 0.09 -0.38 -0.55 8.25 7.53 1jknA12 ILE 119 HA -0.12 0.04 0.25 -0.75 4.18 3.59 1jknA12 ILE 119 HB -0.17 0.10 0.12 -0.04 1.89 1.90 1jknA12 ILE 119 HG12 -0.65 -0.03 -0.16 -0.04 1.49 0.61 1jknA12 ILE 119 HG13 -0.16 -0.05 -0.06 -0.04 1.21 0.90 1jknA12 ILE 119 HG23 -0.67 0.02 -0.20 -0.04 0.93 0.04 1jknA12 ILE 119 HD13 -1.13 -0.02 -0.10 -0.04 0.88 -0.41 1jknA12 ASN 120 H 0.02 0.31 0.14 -0.55 8.53 8.45 1jknA12 ASN 120 HA 0.16 0.10 0.89 -0.75 4.76 5.16 1jknA12 ASN 120 HB2 0.06 0.16 0.09 -0.04 2.88 3.15 1jknA12 ASN 120 HB3 0.07 -0.14 0.09 -0.04 2.79 2.76 1jknA12 ASN 120 HD21 0.07 -0.11 0.03 -0.04 7.03 6.98 1jknA12 ASN 120 HD22 0.07 -0.02 0.01 -0.04 7.74 7.77 1jknA12 LEU 121 H 0.27 0.19 -0.07 -0.55 8.37 8.21 1jknA12 LEU 121 HA 0.30 0.12 0.31 -0.75 4.35 4.32 1jknA12 LEU 121 HB2 0.25 0.04 -0.08 -0.04 1.64 1.81 1jknA12 LEU 121 HB3 0.40 -0.07 0.02 -0.04 1.64 1.94 1jknA12 LEU 121 HG 0.60 0.01 -0.15 -0.04 1.64 2.05 1jknA12 LEU 121 HD13 0.34 -0.03 -0.41 -0.04 0.93 0.79 1jknA12 LEU 121 HD23 0.47 0.00 -0.10 -0.04 0.89 1.22 1jknA12 LEU 122 H 0.12 -0.06 -0.58 -0.55 8.37 7.31 1jknA12 LEU 122 HA 0.04 -0.05 0.46 -0.75 4.35 4.05 1jknA12 LEU 122 HB2 0.05 0.03 0.08 -0.04 1.64 1.75 1jknA12 LEU 122 HB3 0.03 0.01 0.04 -0.04 1.64 1.68 1jknA12 LEU 122 HG 0.08 -0.07 0.02 -0.04 1.64 1.63 1jknA12 LEU 122 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 1jknA12 LEU 122 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1jknA12 GLY 123 H 0.05 0.09 -0.12 -0.55 8.43 7.90 1jknA12 GLY 123 HA2 0.03 0.10 -0.00 -0.51 4.01 3.62 1jknA12 GLY 123 HA3 0.01 0.19 0.79 -0.51 4.01 4.49 1jknA12 ASP 124 H -0.00 0.19 0.30 -0.55 8.40 8.34 1jknA12 ASP 124 HA 0.01 0.16 0.72 -0.75 4.63 4.77 1jknA12 ASP 124 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.79 1jknA12 ASP 124 HB3 -0.01 0.21 0.10 -0.04 2.70 2.96 1jknA12 GLY 125 H 0.01 0.27 -0.89 -0.55 8.43 7.28 1jknA12 GLY 125 HA2 -0.00 0.04 0.16 -0.51 4.01 3.70 1jknA12 GLY 125 HA3 -0.00 0.06 0.41 -0.51 4.01 3.98 1jknA12 SER 126 H -0.01 -0.02 -0.28 -0.55 8.46 7.60 1jknA12 SER 126 HA -0.01 0.20 0.87 -0.75 4.49 4.79 1jknA12 SER 126 HB2 -0.02 -0.09 0.07 -0.04 3.95 3.88 1jknA12 SER 126 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 1jknA12 GLU 127 H -0.03 0.06 0.13 -0.55 8.60 8.22 1jknA12 GLU 127 HA -0.05 0.15 0.83 -0.75 4.29 4.47 1jknA12 GLU 127 HB2 -0.05 -0.00 0.08 -0.04 2.09 2.08 1jknA12 GLU 127 HB3 -0.09 0.15 0.07 -0.04 1.99 2.08 1jknA12 GLU 127 HG2 -0.05 -0.05 -0.13 -0.04 2.34 2.07 1jknA12 GLU 127 HG3 -0.06 -0.02 0.00 -0.04 2.34 2.22 1jknA12 LYS 128 H -0.09 0.04 0.14 -0.55 8.42 7.96 1jknA12 LYS 128 HA -0.04 0.07 0.48 -0.75 4.32 4.07 1jknA12 LYS 128 HB2 -0.10 -0.06 0.14 -0.04 1.87 1.80 1jknA12 LYS 128 HB3 -0.08 0.11 0.02 -0.04 1.79 1.80 1jknA12 LYS 128 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.33 1jknA12 LYS 128 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.36 1jknA12 LYS 128 HD2 -0.04 0.06 0.05 -0.04 1.69 1.72 1jknA12 LYS 128 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1jknA12 LYS 128 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1jknA12 LYS 128 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 1jknA12 PRO 129 HA -0.02 0.30 0.59 -0.51 4.44 4.81 1jknA12 PRO 129 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 1jknA12 PRO 129 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1jknA12 PRO 129 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.05 1jknA12 PRO 129 HG3 0.01 -0.03 0.14 -0.04 2.03 2.10 1jknA12 PRO 129 HD2 -0.03 0.03 0.20 -0.04 3.68 3.84 1jknA12 PRO 129 HD3 -0.02 0.14 0.23 -0.04 3.65 3.95 1jknA12 GLU 130 H -0.11 0.33 0.32 -0.55 8.60 8.58 1jknA12 GLU 130 HA -0.22 0.14 0.94 -0.75 4.29 4.39 1jknA12 GLU 130 HB2 -0.56 0.13 0.20 -0.04 2.09 1.82 1jknA12 GLU 130 HB3 -0.85 -0.11 0.03 -0.04 1.99 1.02 1jknA12 GLU 130 HG2 -0.20 0.23 -0.05 -0.04 2.34 2.28 1jknA12 GLU 130 HG3 -0.20 -0.08 0.03 -0.04 2.34 2.04 1jknA12 PHE 131 H -0.07 0.17 0.19 -0.55 8.34 8.08 1jknA12 PHE 131 HA 0.00 0.20 0.94 -0.75 4.62 5.01 1jknA12 PHE 131 HB2 0.13 -0.07 0.04 -0.04 3.15 3.21 1jknA12 PHE 131 HB3 0.05 0.12 0.16 -0.04 3.06 3.35 1jknA12 PHE 131 HD2 0.10 0.14 -0.20 -0.04 7.28 7.28 1jknA12 PHE 131 HE2 0.16 -0.03 -0.15 -0.04 7.38 7.32 1jknA12 PHE 131 HZ 0.21 -0.01 -0.20 -0.04 7.32 7.28 1jknA12 GLY 132 H 0.08 0.31 0.04 -0.55 8.43 8.32 1jknA12 GLY 132 HA2 0.05 0.20 0.88 -0.51 4.01 4.63 1jknA12 GLY 132 HA3 -0.01 0.03 0.22 -0.51 4.01 3.74 1jknA12 GLU 133 H 0.01 0.14 0.21 -0.55 8.60 8.41 1jknA12 GLU 133 HA -0.19 0.19 0.64 -0.75 4.29 4.18 1jknA12 GLU 133 HB2 -0.18 -0.06 -0.07 -0.04 2.09 1.74 1jknA12 GLU 133 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 1jknA12 GLU 133 HG2 -0.11 0.13 -0.21 -0.04 2.34 2.11 1jknA12 GLU 133 HG3 -0.09 -0.04 -0.02 -0.04 2.34 2.15 1jknA12 TRP 134 H -0.45 0.28 0.23 -0.55 7.97 7.48 1jknA12 TRP 134 HA 0.08 0.15 0.90 -0.75 4.62 5.00 1jknA12 TRP 134 HB2 -1.23 0.03 -0.01 -0.04 3.23 1.98 1jknA12 TRP 134 HB3 -0.43 0.07 -0.08 -0.04 3.23 2.74 1jknA12 TRP 134 HD1 0.09 0.02 -0.26 -0.04 7.22 7.03 1jknA12 TRP 134 HE1 0.07 0.18 -0.02 -0.04 10.20 10.39 1jknA12 TRP 134 HE3 -0.75 0.03 -0.72 -0.04 7.59 6.11 1jknA12 TRP 134 HZ2 0.07 0.12 0.05 -0.04 7.44 7.64 1jknA12 TRP 134 HZ3 -0.23 -0.07 -0.05 -0.04 7.13 6.74 1jknA12 TRP 134 HH2 0.10 -0.06 0.02 -0.04 7.19 7.21 1jknA12 SER 135 H -0.25 0.96 0.43 -0.55 8.46 9.06 1jknA12 SER 135 HA -0.15 0.11 0.75 -0.75 4.49 4.44 1jknA12 SER 135 HB2 -0.79 0.00 -0.09 -0.04 3.95 3.04 1jknA12 SER 135 HB3 -0.31 -0.00 0.06 -0.04 3.93 3.65 1jknA12 TRP 136 H 0.01 0.17 0.14 -0.55 7.97 7.74 1jknA12 TRP 136 HA -0.05 0.18 0.69 -0.75 4.62 4.69 1jknA12 TRP 136 HB2 0.02 0.03 0.13 -0.04 3.23 3.37 1jknA12 TRP 136 HB3 0.00 -0.05 -0.06 -0.04 3.23 3.08 1jknA12 TRP 136 HD1 0.15 0.05 0.01 -0.04 7.22 7.38 1jknA12 TRP 136 HE1 0.09 0.02 -0.05 -0.04 10.20 10.23 1jknA12 TRP 136 HE3 0.01 0.01 -0.53 -0.04 7.59 7.04 1jknA12 TRP 136 HZ2 -0.45 0.01 -0.12 -0.04 7.44 6.84 1jknA12 TRP 136 HZ3 0.09 0.04 -0.27 -0.04 7.13 6.95 1jknA12 TRP 136 HH2 -0.29 0.06 -0.27 -0.04 7.19 6.66 1jknA12 VAL 137 H 0.19 0.40 0.25 -0.55 8.24 8.53 1jknA12 VAL 137 HA 0.02 0.17 0.86 -0.75 4.13 4.43 1jknA12 VAL 137 HB -0.06 -0.13 0.02 -0.04 2.12 1.90 1jknA12 VAL 137 HG13 -0.23 0.09 -0.29 -0.04 0.97 0.50 1jknA12 VAL 137 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1jknA12 THR 138 H 0.01 0.14 0.20 -0.55 8.28 8.08 1jknA12 THR 138 HA 0.04 0.28 0.56 -0.75 4.39 4.51 1jknA12 THR 138 HB 0.01 0.18 0.18 -0.04 4.32 4.65 1jknA12 THR 138 HG23 0.01 0.04 0.08 -0.04 1.22 1.31 1jknA12 PRO 139 HA 0.02 0.10 0.33 -0.51 4.44 4.37 1jknA12 PRO 139 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1jknA12 PRO 139 HB3 0.03 0.09 0.08 -0.04 2.02 2.17 1jknA12 PRO 139 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1jknA12 PRO 139 HG3 0.03 0.20 0.07 -0.04 2.03 2.29 1jknA12 PRO 139 HD2 0.02 0.07 0.27 -0.04 3.68 4.00 1jknA12 PRO 139 HD3 0.04 0.28 0.23 -0.04 3.65 4.16 1jknA12 GLU 140 H -0.00 -0.01 -0.60 -0.55 8.60 7.44 1jknA12 GLU 140 HA -0.02 0.22 0.66 -0.75 4.29 4.41 1jknA12 GLU 140 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.04 1jknA12 GLU 140 HB3 -0.02 0.04 -0.09 -0.04 1.99 1.88 1jknA12 GLU 140 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 1jknA12 GLU 140 HG3 -0.02 0.04 0.02 -0.04 2.34 2.34 1jknA12 GLN 141 H -0.01 0.01 -0.12 -0.55 8.47 7.80 1jknA12 GLN 141 HA -0.04 0.16 0.49 -0.75 4.36 4.22 1jknA12 GLN 141 HB2 -0.03 -0.16 0.25 -0.04 2.15 2.17 1jknA12 GLN 141 HB3 -0.07 0.08 -0.01 -0.04 2.02 1.98 1jknA12 GLN 141 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 1jknA12 GLN 141 HG3 -0.03 -0.04 0.10 -0.04 2.39 2.38 1jknA12 GLN 141 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1jknA12 GLN 141 HE22 -0.05 0.04 -0.00 -0.04 7.69 7.64 1jknA12 LEU 142 H -0.01 0.70 -0.07 -0.55 8.37 8.43 1jknA12 LEU 142 HA -0.03 0.05 0.28 -0.75 4.35 3.89 1jknA12 LEU 142 HB2 0.02 0.06 -0.07 -0.04 1.64 1.62 1jknA12 LEU 142 HB3 0.04 0.05 -0.12 -0.04 1.64 1.56 1jknA12 LEU 142 HG 0.16 -0.01 -0.17 -0.04 1.64 1.57 1jknA12 LEU 142 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1jknA12 LEU 142 HD23 0.07 0.04 -0.19 -0.04 0.89 0.77 1jknA12 ILE 143 H -0.01 0.11 -0.87 -0.55 8.25 6.93 1jknA12 ILE 143 HA -0.04 0.02 0.35 -0.75 4.18 3.76 1jknA12 ILE 143 HB -0.03 0.13 0.06 -0.04 1.89 2.01 1jknA12 ILE 143 HG12 -0.02 0.13 0.05 -0.04 1.49 1.61 1jknA12 ILE 143 HG13 -0.04 -0.03 0.07 -0.04 1.21 1.17 1jknA12 ILE 143 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 1jknA12 ILE 143 HD13 -0.04 -0.05 -0.02 -0.04 0.88 0.74 1jknA12 ASP 144 H -0.04 0.30 -0.48 -0.55 8.40 7.64 1jknA12 ASP 144 HA -0.04 0.07 0.54 -0.75 4.63 4.44 1jknA12 ASP 144 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 1jknA12 ASP 144 HB3 -0.04 -0.01 0.03 -0.04 2.70 2.64 1jknA12 LEU 145 H -0.03 0.16 -0.35 -0.55 8.37 7.61 1jknA12 LEU 145 HA 0.05 0.07 0.61 -0.75 4.35 4.33 1jknA12 LEU 145 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1jknA12 LEU 145 HB3 0.17 -0.08 -0.01 -0.04 1.64 1.69 1jknA12 LEU 145 HG -0.10 0.08 -0.12 -0.04 1.64 1.45 1jknA12 LEU 145 HD13 -0.29 -0.05 -0.20 -0.04 0.93 0.35 1jknA12 LEU 145 HD23 -0.37 -0.00 -0.06 -0.04 0.89 0.42 1jknA12 THR 146 H -0.05 0.42 -0.06 -0.55 8.28 8.05 1jknA12 THR 146 HA -0.18 0.08 0.36 -0.75 4.39 3.90 1jknA12 THR 146 HB -0.25 0.06 -0.04 -0.04 4.32 4.04 1jknA12 THR 146 HG23 -0.92 -0.01 -0.11 -0.04 1.22 0.14 1jknA12 VAL 147 H -0.44 0.05 0.09 -0.55 8.24 7.38 1jknA12 VAL 147 HA -0.25 0.31 0.77 -0.75 4.13 4.21 1jknA12 VAL 147 HB -0.42 0.16 0.06 -0.04 2.12 1.88 1jknA12 VAL 147 HG13 -1.90 -0.04 -0.05 -0.04 0.97 -1.06 1jknA12 VAL 147 HG23 -0.38 -0.05 0.12 -0.04 0.95 0.61 1jknA12 GLU 148 H -0.22 0.22 0.18 -0.55 8.60 8.24 1jknA12 GLU 148 HA -0.13 0.15 0.47 -0.75 4.29 4.02 1jknA12 GLU 148 HB2 -0.05 0.02 0.20 -0.04 2.09 2.21 1jknA12 GLU 148 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1jknA12 GLU 148 HG2 -0.02 0.01 0.05 -0.04 2.34 2.35 1jknA12 GLU 148 HG3 -0.05 0.00 0.12 -0.04 2.34 2.37 1jknA12 PHE 149 H -0.36 0.09 -0.12 -0.55 8.34 7.39 1jknA12 PHE 149 HA -0.04 0.16 0.58 -0.75 4.62 4.56 1jknA12 PHE 149 HB2 -0.01 0.20 0.23 -0.04 3.15 3.52 1jknA12 PHE 149 HB3 -0.00 -0.04 0.12 -0.04 3.06 3.09 1jknA12 PHE 149 HD2 0.01 0.01 -0.18 -0.04 7.28 7.08 1jknA12 PHE 149 HE2 0.07 0.03 -0.04 -0.04 7.38 7.39 1jknA12 PHE 149 HZ 0.07 0.04 -0.03 -0.04 7.32 7.37 1jknA12 LYS 150 H -0.44 0.25 -0.69 -0.55 8.42 6.99 1jknA12 LYS 150 HA -0.26 0.14 0.68 -0.75 4.32 4.12 1jknA12 LYS 150 HB2 -0.58 -0.08 -0.06 -0.04 1.87 1.10 1jknA12 LYS 150 HB3 -0.69 0.01 0.10 -0.04 1.79 1.16 1jknA12 LYS 150 HG2 -0.33 0.06 0.01 -0.04 1.46 1.16 1jknA12 LYS 150 HG3 0.43 -0.02 -0.25 -0.04 1.46 1.58 1jknA12 LYS 150 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.51 1jknA12 LYS 150 HD3 0.37 0.02 -0.09 -0.04 1.68 1.94 1jknA12 LYS 150 HE2 -0.10 -0.06 -0.04 -0.04 2.99 2.75 1jknA12 LYS 150 HE3 0.14 0.01 -0.03 -0.04 2.99 3.07 1jknA12 LYS 151 H -0.25 0.15 -0.06 -0.55 8.42 7.71 1jknA12 LYS 151 HA -0.27 0.08 0.49 -0.75 4.32 3.86 1jknA12 LYS 151 HB2 -0.15 0.03 0.24 -0.04 1.87 1.96 1jknA12 LYS 151 HB3 -0.12 -0.03 0.02 -0.04 1.79 1.63 1jknA12 LYS 151 HG2 -0.13 0.05 -0.02 -0.04 1.46 1.32 1jknA12 LYS 151 HG3 -0.21 0.07 -0.40 -0.04 1.46 0.88 1jknA12 LYS 151 HD2 -0.10 0.14 -0.12 -0.04 1.69 1.58 1jknA12 LYS 151 HD3 -0.11 -0.16 -0.15 -0.04 1.68 1.21 1jknA12 LYS 151 HE2 -0.07 -0.03 0.01 -0.04 2.99 2.86 1jknA12 LYS 151 HE3 -0.08 -0.02 -0.04 -0.04 2.99 2.82 1jknA12 PRO 152 HA -0.08 0.09 0.39 -0.51 4.44 4.32 1jknA12 PRO 152 HB2 -0.06 0.13 -0.13 -0.04 2.28 2.17 1jknA12 PRO 152 HB3 -0.06 0.10 0.07 -0.04 2.02 2.08 1jknA12 PRO 152 HG2 -0.06 -0.04 -0.05 -0.04 2.03 1.85 1jknA12 PRO 152 HG3 -0.04 0.08 0.04 -0.04 2.03 2.07 1jknA12 PRO 152 HD2 -0.12 0.02 0.14 -0.04 3.68 3.68 1jknA12 PRO 152 HD3 -0.08 0.17 0.18 -0.04 3.65 3.87 1jknA12 VAL 153 H -0.12 0.14 -0.46 -0.55 8.24 7.25 1jknA12 VAL 153 HA -0.10 0.05 0.29 -0.75 4.13 3.61 1jknA12 VAL 153 HB -0.29 0.12 -0.12 -0.04 2.12 1.79 1jknA12 VAL 153 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1jknA12 VAL 153 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 1jknA12 TYR 154 H -0.09 0.32 -0.74 -0.55 8.29 7.23 1jknA12 TYR 154 HA -0.73 0.06 0.71 -0.75 4.56 3.85 1jknA12 TYR 154 HB2 -0.27 0.26 0.27 -0.04 3.06 3.28 1jknA12 TYR 154 HB3 -0.27 -0.08 -0.04 -0.04 2.98 2.55 1jknA12 TYR 154 HD2 -0.37 -0.08 -0.22 -0.04 7.15 6.44 1jknA12 TYR 154 HE2 -0.01 -0.05 -0.01 -0.04 6.85 6.73 1jknA12 LYS 155 H -0.09 0.70 0.19 -0.55 8.42 8.67 1jknA12 LYS 155 HA -0.09 0.01 0.38 -0.75 4.32 3.87 1jknA12 LYS 155 HB2 -0.08 0.05 0.13 -0.04 1.87 1.92 1jknA12 LYS 155 HB3 -0.07 0.06 -0.02 -0.04 1.79 1.71 1jknA12 LYS 155 HG2 -0.05 0.01 0.01 -0.04 1.46 1.39 1jknA12 LYS 155 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.42 1jknA12 LYS 155 HD2 -0.05 0.00 0.00 -0.04 1.69 1.60 1jknA12 LYS 155 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.49 1jknA12 LYS 155 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1jknA12 LYS 155 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1jknA12 GLU 156 H -0.16 0.49 -0.46 -0.55 8.60 7.92 1jknA12 GLU 156 HA -0.06 0.05 0.43 -0.75 4.29 3.96 1jknA12 GLU 156 HB2 -0.11 0.18 0.12 -0.04 2.09 2.23 1jknA12 GLU 156 HB3 -0.11 -0.03 -0.02 -0.04 1.99 1.79 1jknA12 GLU 156 HG2 -0.12 0.09 0.08 -0.04 2.34 2.35 1jknA12 GLU 156 HG3 0.25 -0.14 0.02 -0.04 2.34 2.43 1jknA12 VAL 157 H -0.40 0.26 -0.25 -0.55 8.24 7.30 1jknA12 VAL 157 HA -0.71 0.01 0.35 -0.75 4.13 3.02 1jknA12 VAL 157 HB -0.66 0.12 0.14 -0.04 2.12 1.68 1jknA12 VAL 157 HG13 -0.29 -0.03 -0.18 -0.04 0.97 0.43 1jknA12 VAL 157 HG23 -1.27 0.05 0.14 -0.04 0.95 -0.17 1jknA12 LEU 158 H -0.31 0.62 -0.16 -0.55 8.37 7.97 1jknA12 LEU 158 HA -0.07 0.03 0.36 -0.75 4.35 3.92 1jknA12 LEU 158 HB2 -0.09 0.09 0.10 -0.04 1.64 1.70 1jknA12 LEU 158 HB3 -0.03 -0.04 -0.00 -0.04 1.64 1.52 1jknA12 LEU 158 HG -0.17 0.14 -0.05 -0.04 1.64 1.52 1jknA12 LEU 158 HD13 -0.03 -0.04 -0.01 -0.04 0.93 0.81 1jknA12 LEU 158 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1jknA12 SER 159 H -0.14 0.75 -0.08 -0.55 8.46 8.45 1jknA12 SER 159 HA -0.03 -0.02 0.39 -0.75 4.49 4.08 1jknA12 SER 159 HB2 -0.06 0.06 0.28 -0.04 3.95 4.18 1jknA12 SER 159 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.84 1jknA12 VAL 160 H -0.20 0.70 -0.23 -0.55 8.24 7.96 1jknA12 VAL 160 HA 0.01 0.03 0.46 -0.75 4.13 3.88 1jknA12 VAL 160 HB -0.43 0.09 0.06 -0.04 2.12 1.79 1jknA12 VAL 160 HG13 0.06 -0.05 -0.02 -0.04 0.97 0.92 1jknA12 VAL 160 HG23 -0.12 -0.03 0.06 -0.04 0.95 0.81 1jknA12 PHE 161 H -0.06 0.29 -0.53 -0.55 8.34 7.49 1jknA12 PHE 161 HA 0.20 0.04 0.71 -0.75 4.62 4.83 1jknA12 PHE 161 HB2 0.02 0.07 0.09 -0.04 3.15 3.30 1jknA12 PHE 161 HB3 0.05 -0.14 0.05 -0.04 3.06 2.98 1jknA12 PHE 161 HD2 0.02 0.03 -0.50 -0.04 7.28 6.79 1jknA12 PHE 161 HE2 0.02 -0.07 -0.37 -0.04 7.38 6.92 1jknA12 PHE 161 HZ 0.01 0.10 -0.57 -0.04 7.32 6.82 1jknA12 ALA 162 H 0.11 0.31 -0.21 -0.55 8.40 8.06 1jknA12 ALA 162 HA 0.07 0.20 0.35 -0.75 4.34 4.22 1jknA12 ALA 162 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1jknA12 PRO 163 HA -0.06 0.01 0.32 -0.51 4.44 4.19 1jknA12 PRO 163 HB2 -0.36 0.04 -0.08 -0.04 2.28 1.83 1jknA12 PRO 163 HB3 -0.13 -0.04 0.07 -0.04 2.02 1.87 1jknA12 PRO 163 HG2 -0.01 0.07 0.02 -0.04 2.03 2.08 1jknA12 PRO 163 HG3 -0.02 -0.03 0.03 -0.04 2.03 1.97 1jknA12 PRO 163 HD2 0.16 0.14 -0.54 -0.04 3.68 3.40 1jknA12 PRO 163 HD3 0.05 0.24 0.02 -0.04 3.65 3.91 1jknA12 HIS 164 H 0.12 0.35 -0.58 -0.55 8.41 7.76 1jknA12 HIS 164 HA -0.01 0.10 0.75 -0.75 4.63 4.71 1jknA12 HIS 164 HB2 -0.02 0.05 0.05 -0.04 3.26 3.30 1jknA12 HIS 164 HB3 -0.05 -0.09 -0.04 -0.04 3.20 2.97 1jknA12 HIS 164 HD2 -0.06 -0.08 0.05 -0.04 6.97 6.84 1jknA12 HIS 164 HE1 -0.01 -0.04 0.08 -0.04 7.75 7.74 1jknA12 LEU 165 H 0.15 0.77 0.03 -0.55 8.37 8.77 1jknA12 LEU 165 HA 0.04 0.16 0.45 -0.75 4.35 4.24 1jknA12 LEU 165 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 1jknA12 LEU 165 HB3 0.05 0.03 -0.31 -0.04 1.64 1.37 1jknA12 LEU 165 HG 0.07 -0.07 -0.15 -0.04 1.64 1.45 1jknA12 LEU 165 HD13 0.17 -0.01 -0.09 -0.04 0.93 0.95 1jknA12 LEU 165 HD23 0.09 0.01 -0.12 -0.04 0.89 0.83