============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 9 1.000 15.965 0.773 -0.721 -99.200 -91.000 TYR 10 0.840 20.886 0.474 -7.039 -99.200 -91.000 PHE 15 1.000 19.598 -0.048 -12.286 -99.200 -91.000 TYR 20 0.840 22.210 0.391 3.689 -99.200 -91.000 PHE 29 1.000 17.984 1.691 4.824 -99.200 -91.000 TYR 32 0.840 22.905 3.038 8.045 -99.200 -91.000 TRP 46 1.040 11.022 -5.798 0.182 -99.200 -91.000 TRP6 46 1.020 12.112 -5.803 2.314 -99.200 -91.000 TYR 49 0.840 5.153 3.049 4.669 -99.200 -91.000 PHE 54 1.000 7.829 1.469 9.640 -99.200 -91.000 HIS 57 0.900 1.805 8.381 -1.970 -99.200 -91.000 TYR 59 0.840 3.882 6.000 -4.032 -99.200 -91.000 TYR 66 0.840 10.297 -0.979 -9.981 -99.200 -91.000 TYR 69 0.840 12.457 10.467 -10.685 -99.200 -91.000 TRP 72 1.040 8.118 3.602 -6.243 -99.200 -91.000 TRP6 72 1.020 8.964 5.531 -5.101 -99.200 -91.000 HIS 86 0.900 6.258 -10.708 6.081 -99.200 -91.000 PHE 98 1.000 -21.069 -5.486 6.137 -99.200 -91.000 PHE 103 1.000 -18.195 -4.642 10.803 -99.200 -91.000 TYR 108 0.840 -24.222 -4.621 -2.831 -99.200 -91.000 PHE 121 1.000 -20.125 -4.472 -5.788 -99.200 -91.000 HIS 122 0.900 -25.481 -0.170 -9.756 -99.200 -91.000 HIS 127 0.900 -19.702 5.729 5.606 -99.200 -91.000 TRP 136 1.040 -9.068 -9.136 -0.956 -99.200 -91.000 TRP6 136 1.020 -10.249 -9.119 -3.042 -99.200 -91.000 PHE 138 1.000 -8.442 2.554 0.307 -99.200 -91.000 TYR 139 0.840 -5.562 -0.118 -6.076 -99.200 -91.000 TYR 144 0.840 -7.709 -1.908 -10.955 -99.200 -91.000 TYR 149 0.840 -4.221 2.084 4.526 -99.200 -91.000 TYR 156 0.840 -9.566 -3.105 7.838 -99.200 -91.000 TRP 162 1.040 -9.886 -0.347 5.109 -99.200 -91.000 TRP6 162 1.020 -12.000 -0.336 3.981 -99.200 -91.000 PHE 172 1.000 -13.334 -4.139 -4.427 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwoA18 SER 1 HA 0.01 -0.02 0.16 -0.75 4.49 3.89 1zwoA18 SER 1 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 1zwoA18 SER 1 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.83 1zwoA18 LYS 2 H 0.02 0.14 0.06 -0.55 8.42 8.09 1zwoA18 LYS 2 HA 0.02 -0.03 0.35 -0.75 4.32 3.91 1zwoA18 LYS 2 HB2 0.04 0.03 0.01 -0.04 1.87 1.91 1zwoA18 LYS 2 HB3 0.03 -0.02 0.11 -0.04 1.79 1.87 1zwoA18 LYS 2 HG2 0.02 -0.03 0.07 -0.04 1.46 1.48 1zwoA18 LYS 2 HG3 0.02 0.00 0.09 -0.04 1.46 1.54 1zwoA18 LYS 2 HD2 0.04 0.02 0.03 -0.04 1.69 1.73 1zwoA18 LYS 2 HD3 0.03 -0.01 0.04 -0.04 1.68 1.69 1zwoA18 LYS 2 HE2 0.03 -0.02 0.02 -0.04 2.99 2.97 1zwoA18 LYS 2 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1zwoA18 THR 3 H 0.02 0.02 0.18 -0.55 8.28 7.95 1zwoA18 THR 3 HA 0.03 0.15 0.58 -0.75 4.39 4.39 1zwoA18 THR 3 HB 0.02 -0.02 0.04 -0.04 4.32 4.33 1zwoA18 THR 3 HG23 0.01 -0.00 0.05 -0.04 1.22 1.24 1zwoA18 GLY 4 H 0.04 0.23 0.18 -0.55 8.43 8.35 1zwoA18 GLY 4 HA2 0.05 -0.04 0.33 -0.51 4.01 3.83 1zwoA18 GLY 4 HA3 0.08 0.15 0.37 -0.51 4.01 4.10 1zwoA18 GLY 5 H 0.13 0.09 0.11 -0.55 8.43 8.22 1zwoA18 GLY 5 HA2 0.18 -0.00 0.37 -0.51 4.01 4.05 1zwoA18 GLY 5 HA3 0.37 -0.01 0.22 -0.51 4.01 4.08 1zwoA18 LYS 6 H 0.17 0.29 0.30 -0.55 8.42 8.63 1zwoA18 LYS 6 HA -0.11 0.34 0.86 -0.75 4.32 4.65 1zwoA18 LYS 6 HB2 0.01 0.13 -0.19 -0.04 1.87 1.78 1zwoA18 LYS 6 HB3 -0.03 -0.11 0.03 -0.04 1.79 1.63 1zwoA18 LYS 6 HG2 -0.13 -0.09 -0.31 -0.04 1.46 0.89 1zwoA18 LYS 6 HG3 -0.12 0.08 -0.01 -0.04 1.46 1.37 1zwoA18 LYS 6 HD2 -0.07 -0.04 -0.12 -0.04 1.69 1.43 1zwoA18 LYS 6 HD3 -0.03 0.06 -0.11 -0.04 1.68 1.55 1zwoA18 LYS 6 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.87 1zwoA18 LYS 6 HE3 -0.06 -0.06 -0.10 -0.04 2.99 2.74 1zwoA18 ILE 7 H -0.50 0.58 0.33 -0.55 8.25 8.11 1zwoA18 ILE 7 HA -0.45 0.17 1.09 -0.75 4.18 4.24 1zwoA18 ILE 7 HB -1.21 -0.00 -0.17 -0.04 1.89 0.47 1zwoA18 ILE 7 HG12 -1.58 -0.01 -0.32 -0.04 1.49 -0.46 1zwoA18 ILE 7 HG13 -0.61 0.07 -0.10 -0.04 1.21 0.52 1zwoA18 ILE 7 HG23 -0.92 0.02 -0.06 -0.04 0.93 -0.06 1zwoA18 ILE 7 HD13 -0.34 -0.01 -0.20 -0.04 0.88 0.29 1zwoA18 SER 8 H -0.45 0.80 0.40 -0.55 8.46 8.66 1zwoA18 SER 8 HA -0.41 0.36 1.15 -0.75 4.49 4.84 1zwoA18 SER 8 HB2 -0.12 -0.08 0.08 -0.04 3.95 3.80 1zwoA18 SER 8 HB3 -0.35 0.03 -0.03 -0.04 3.93 3.53 1zwoA18 PHE 9 H -0.15 0.60 0.35 -0.55 8.34 8.57 1zwoA18 PHE 9 HA -0.04 0.20 1.01 -0.75 4.62 5.03 1zwoA18 PHE 9 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 1zwoA18 PHE 9 HB3 -0.04 0.04 0.01 -0.04 3.06 3.02 1zwoA18 PHE 9 HD2 -0.07 0.07 -0.09 -0.04 7.28 7.15 1zwoA18 PHE 9 HE2 -0.33 -0.00 -0.19 -0.04 7.38 6.82 1zwoA18 PHE 9 HZ -0.44 -0.03 -0.21 -0.04 7.32 6.61 1zwoA18 TYR 10 H 0.38 0.55 0.29 -0.55 8.29 8.97 1zwoA18 TYR 10 HA 0.13 0.32 0.99 -0.75 4.56 5.25 1zwoA18 TYR 10 HB2 0.08 -0.01 0.04 -0.04 3.06 3.13 1zwoA18 TYR 10 HB3 0.10 0.16 -0.14 -0.04 2.98 3.06 1zwoA18 TYR 10 HD2 0.13 0.16 -0.31 -0.04 7.15 7.09 1zwoA18 TYR 10 HE2 0.07 0.00 -0.15 -0.04 6.85 6.74 1zwoA18 GLU 11 H 0.16 0.59 0.23 -0.55 8.60 9.04 1zwoA18 GLU 11 HA 0.10 0.14 0.48 -0.75 4.29 4.25 1zwoA18 GLU 11 HB2 0.08 -0.14 0.20 -0.04 2.09 2.19 1zwoA18 GLU 11 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 1zwoA18 GLU 11 HG2 0.08 0.17 0.14 -0.04 2.34 2.69 1zwoA18 GLU 11 HG3 0.09 0.24 0.17 -0.04 2.34 2.80 1zwoA18 ASP 12 H 0.13 0.44 -0.06 -0.55 8.40 8.36 1zwoA18 ASP 12 HA 0.05 0.14 0.82 -0.75 4.63 4.89 1zwoA18 ASP 12 HB2 0.05 -0.08 -0.18 -0.04 2.71 2.47 1zwoA18 ASP 12 HB3 0.05 0.03 -0.31 -0.04 2.70 2.43 1zwoA18 ARG 13 H 0.01 0.09 0.10 -0.55 8.46 8.12 1zwoA18 ARG 13 HA -0.08 0.14 0.45 -0.75 4.34 4.09 1zwoA18 ARG 13 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.94 1zwoA18 ARG 13 HB3 -0.07 0.06 0.12 -0.04 1.80 1.87 1zwoA18 ARG 13 HG2 0.09 0.03 0.15 -0.04 1.67 1.89 1zwoA18 ARG 13 HG3 0.09 -0.04 0.05 -0.04 1.67 1.72 1zwoA18 ARG 13 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 1zwoA18 ARG 13 HD3 0.20 -0.01 0.06 -0.04 3.22 3.43 1zwoA18 ASN 14 H -0.42 0.61 0.32 -0.55 8.53 8.50 1zwoA18 ASN 14 HA -0.74 0.00 0.35 -0.75 4.76 3.62 1zwoA18 ASN 14 HB2 -0.09 0.14 0.16 -0.04 2.88 3.05 1zwoA18 ASN 14 HB3 -0.09 -0.02 0.13 -0.04 2.79 2.77 1zwoA18 ASN 14 HD21 -0.09 0.01 0.00 -0.04 7.03 6.91 1zwoA18 ASN 14 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.56 1zwoA18 PHE 15 H -0.83 0.08 -0.20 -0.55 8.34 6.84 1zwoA18 PHE 15 HA -0.84 0.01 0.14 -0.75 4.62 3.18 1zwoA18 PHE 15 HB2 -0.26 0.13 0.09 -0.04 3.15 3.08 1zwoA18 PHE 15 HB3 -0.89 -0.03 0.01 -0.04 3.06 2.11 1zwoA18 PHE 15 HD2 -0.60 0.12 -0.27 -0.04 7.28 6.49 1zwoA18 PHE 15 HE2 -0.11 0.04 -0.23 -0.04 7.38 7.03 1zwoA18 PHE 15 HZ -0.10 -0.00 -0.18 -0.04 7.32 7.01 1zwoA18 GLN 16 H -0.03 0.17 -0.58 -0.55 8.47 7.49 1zwoA18 GLN 16 HA 0.09 0.20 0.76 -0.75 4.36 4.65 1zwoA18 GLN 16 HB2 0.01 0.11 -0.12 -0.04 2.15 2.11 1zwoA18 GLN 16 HB3 0.04 -0.11 -0.00 -0.04 2.02 1.91 1zwoA18 GLN 16 HG2 0.04 -0.03 -0.04 -0.04 2.40 2.33 1zwoA18 GLN 16 HG3 0.02 0.22 -0.33 -0.04 2.39 2.26 1zwoA18 GLN 16 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1zwoA18 GLN 16 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1zwoA18 GLY 17 H 0.08 0.12 0.10 -0.55 8.43 8.18 1zwoA18 GLY 17 HA2 0.06 0.02 0.32 -0.51 4.01 3.91 1zwoA18 GLY 17 HA3 0.09 0.04 0.65 -0.51 4.01 4.28 1zwoA18 ARG 18 H 0.08 0.06 0.19 -0.55 8.46 8.23 1zwoA18 ARG 18 HA 0.06 0.07 0.51 -0.75 4.34 4.23 1zwoA18 ARG 18 HB2 0.06 -0.04 0.18 -0.04 1.90 2.05 1zwoA18 ARG 18 HB3 0.08 -0.02 0.13 -0.04 1.80 1.95 1zwoA18 ARG 18 HG2 0.07 0.14 0.04 -0.04 1.67 1.87 1zwoA18 ARG 18 HG3 0.05 -0.03 0.12 -0.04 1.67 1.76 1zwoA18 ARG 18 HD2 0.09 0.11 0.05 -0.04 3.22 3.43 1zwoA18 ARG 18 HD3 0.07 0.02 0.06 -0.04 3.22 3.32 1zwoA18 ARG 19 H 0.04 0.14 0.24 -0.55 8.46 8.33 1zwoA18 ARG 19 HA -0.08 0.35 1.03 -0.75 4.34 4.89 1zwoA18 ARG 19 HB2 0.08 0.06 -0.14 -0.04 1.90 1.86 1zwoA18 ARG 19 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1zwoA18 ARG 19 HG2 -0.50 0.01 -0.02 -0.04 1.67 1.12 1zwoA18 ARG 19 HG3 -0.32 -0.02 -0.15 -0.04 1.67 1.14 1zwoA18 ARG 19 HD2 -0.12 -0.02 -0.51 -0.04 3.22 2.52 1zwoA18 ARG 19 HD3 -0.17 -0.04 -0.38 -0.04 3.22 2.59 1zwoA18 TYR 20 H -0.05 0.52 0.30 -0.55 8.29 8.51 1zwoA18 TYR 20 HA -0.02 0.13 0.88 -0.75 4.56 4.79 1zwoA18 TYR 20 HB2 0.06 0.06 -0.18 -0.04 3.06 2.96 1zwoA18 TYR 20 HB3 0.33 -0.07 0.01 -0.04 2.98 3.20 1zwoA18 TYR 20 HD2 0.11 0.02 -0.29 -0.04 7.15 6.95 1zwoA18 TYR 20 HE2 -0.27 0.02 0.03 -0.04 6.85 6.59 1zwoA18 ASP 21 H -0.37 0.19 0.17 -0.55 8.40 7.83 1zwoA18 ASP 21 HA -0.06 0.25 1.01 -0.75 4.63 5.08 1zwoA18 ASP 21 HB2 -0.08 0.03 -0.04 -0.04 2.71 2.58 1zwoA18 ASP 21 HB3 -0.12 -0.01 -0.03 -0.04 2.70 2.51 1zwoA18 CYS 22 H -0.09 0.66 0.37 -0.55 8.50 8.89 1zwoA18 CYS 22 HA 0.21 0.13 0.91 -0.75 4.58 5.07 1zwoA18 CYS 22 HB2 0.22 0.02 -0.11 -0.04 2.97 3.06 1zwoA18 CYS 22 HB3 -0.10 0.02 0.08 -0.04 2.97 2.92 1zwoA18 ASP 23 H 0.11 0.16 0.13 -0.55 8.40 8.25 1zwoA18 ASP 23 HA 0.14 0.34 0.89 -0.75 4.63 5.24 1zwoA18 ASP 23 HB2 0.10 -0.04 0.03 -0.04 2.71 2.75 1zwoA18 ASP 23 HB3 0.12 0.03 0.11 -0.04 2.70 2.92 1zwoA18 CYS 24 H 0.24 0.15 0.01 -0.55 8.50 8.35 1zwoA18 CYS 24 HA 0.37 0.09 0.52 -0.75 4.58 4.81 1zwoA18 CYS 24 HB2 0.16 -0.06 0.16 -0.04 2.97 3.18 1zwoA18 CYS 24 HB3 0.17 0.12 -0.21 -0.04 2.97 3.01 1zwoA18 ASP 25 H 0.18 0.10 0.16 -0.55 8.40 8.28 1zwoA18 ASP 25 HA 0.32 0.12 0.49 -0.75 4.63 4.82 1zwoA18 ASP 25 HB2 0.15 0.06 0.06 -0.04 2.71 2.95 1zwoA18 ASP 25 HB3 0.05 -0.12 0.23 -0.04 2.70 2.82 1zwoA18 CYS 26 H 0.23 0.73 0.36 -0.55 8.50 9.26 1zwoA18 CYS 26 HA 0.19 0.12 0.86 -0.75 4.58 5.00 1zwoA18 CYS 26 HB2 -0.20 -0.08 0.06 -0.04 2.97 2.72 1zwoA18 CYS 26 HB3 0.35 0.02 0.01 -0.04 2.97 3.31 1zwoA18 ALA 27 H 0.12 0.22 0.13 -0.55 8.40 8.33 1zwoA18 ALA 27 HA -0.46 0.05 0.61 -0.75 4.34 3.78 1zwoA18 ALA 27 HB3 -0.16 0.02 0.12 -0.04 1.41 1.35 1zwoA18 ASP 28 H 0.09 0.08 -0.16 -0.55 8.40 7.86 1zwoA18 ASP 28 HA -0.00 0.33 0.82 -0.75 4.63 5.02 1zwoA18 ASP 28 HB2 -0.05 0.07 -0.09 -0.04 2.71 2.60 1zwoA18 ASP 28 HB3 0.00 -0.02 0.13 -0.04 2.70 2.78 1zwoA18 PHE 29 H 0.12 0.64 0.14 -0.55 8.34 8.69 1zwoA18 PHE 29 HA -0.02 0.14 0.77 -0.75 4.62 4.76 1zwoA18 PHE 29 HB2 -0.19 0.05 -0.15 -0.04 3.15 2.81 1zwoA18 PHE 29 HB3 -0.23 0.09 -0.05 -0.04 3.06 2.82 1zwoA18 PHE 29 HD2 -0.29 -0.02 -0.20 -0.04 7.28 6.73 1zwoA18 PHE 29 HE2 -0.29 0.01 -0.12 -0.04 7.38 6.93 1zwoA18 PHE 29 HZ -0.22 0.04 -0.11 -0.04 7.32 6.99 1zwoA18 ARG 30 H 0.01 0.07 -0.10 -0.55 8.46 7.88 1zwoA18 ARG 30 HA -0.03 0.36 0.49 -0.75 4.34 4.41 1zwoA18 ARG 30 HB2 -0.05 -0.06 0.06 -0.04 1.90 1.81 1zwoA18 ARG 30 HB3 -0.04 0.04 0.04 -0.04 1.80 1.80 1zwoA18 ARG 30 HG2 -0.01 0.13 0.09 -0.04 1.67 1.84 1zwoA18 ARG 30 HG3 -0.01 -0.09 0.16 -0.04 1.67 1.69 1zwoA18 ARG 30 HD2 -0.02 -0.03 0.06 -0.04 3.22 3.19 1zwoA18 ARG 30 HD3 -0.02 0.02 0.04 -0.04 3.22 3.22 1zwoA18 SER 31 H -0.17 0.08 -0.35 -0.55 8.46 7.47 1zwoA18 SER 31 HA -0.21 0.12 0.44 -0.75 4.49 4.09 1zwoA18 SER 31 HB2 -0.56 0.00 -0.01 -0.04 3.95 3.35 1zwoA18 SER 31 HB3 -0.47 0.03 0.04 -0.04 3.93 3.48 1zwoA18 TYR 32 H -0.26 0.18 -0.43 -0.55 8.29 7.23 1zwoA18 TYR 32 HA -0.11 0.15 0.77 -0.75 4.56 4.62 1zwoA18 TYR 32 HB2 -1.00 0.04 0.04 -0.04 3.06 2.10 1zwoA18 TYR 32 HB3 -0.45 -0.01 0.03 -0.04 2.98 2.51 1zwoA18 TYR 32 HD2 -0.35 0.01 0.03 -0.04 7.15 6.79 1zwoA18 TYR 32 HE2 -0.08 -0.00 -0.00 -0.04 6.85 6.72 1zwoA18 LEU 33 H -0.09 0.38 -0.05 -0.55 8.37 8.07 1zwoA18 LEU 33 HA 0.03 0.05 0.70 -0.75 4.35 4.37 1zwoA18 LEU 33 HB2 0.00 -0.03 -0.32 -0.04 1.64 1.25 1zwoA18 LEU 33 HB3 0.01 0.02 -0.05 -0.04 1.64 1.58 1zwoA18 LEU 33 HG 0.05 -0.12 0.06 -0.04 1.64 1.59 1zwoA18 LEU 33 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.93 1zwoA18 LEU 33 HD23 0.06 -0.03 -0.23 -0.04 0.89 0.66 1zwoA18 SER 34 H 0.01 0.13 0.12 -0.55 8.46 8.18 1zwoA18 SER 34 HA -0.01 0.17 0.67 -0.75 4.49 4.56 1zwoA18 SER 34 HB2 -0.01 0.02 0.07 -0.04 3.95 4.00 1zwoA18 SER 34 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 1zwoA18 ARG 35 H 0.02 0.14 -0.07 -0.55 8.46 8.00 1zwoA18 ARG 35 HA 0.01 0.12 0.47 -0.75 4.34 4.18 1zwoA18 ARG 35 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 1zwoA18 ARG 35 HB3 0.00 0.14 0.02 -0.04 1.80 1.93 1zwoA18 ARG 35 HG2 0.02 -0.14 -0.30 -0.04 1.67 1.21 1zwoA18 ARG 35 HG3 0.03 0.00 -0.09 -0.04 1.67 1.58 1zwoA18 ARG 35 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.10 1zwoA18 ARG 35 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 1zwoA18 CYS 36 H 0.03 0.62 0.21 -0.55 8.50 8.81 1zwoA18 CYS 36 HA 0.10 0.21 0.72 -0.75 4.58 4.85 1zwoA18 CYS 36 HB2 0.04 0.03 -0.21 -0.04 2.97 2.79 1zwoA18 CYS 36 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.88 1zwoA18 ASN 37 H 0.12 0.52 0.13 -0.55 8.53 8.76 1zwoA18 ASN 37 HA 0.16 0.12 0.82 -0.75 4.76 5.10 1zwoA18 ASN 37 HB2 0.10 0.09 -0.26 -0.04 2.88 2.77 1zwoA18 ASN 37 HB3 0.19 -0.16 0.08 -0.04 2.79 2.86 1zwoA18 ASN 37 HD21 -0.07 -0.00 -0.01 -0.04 7.03 6.91 1zwoA18 ASN 37 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65 1zwoA18 SER 38 H 0.18 0.32 0.03 -0.55 8.46 8.45 1zwoA18 SER 38 HA 0.13 0.05 0.34 -0.75 4.49 4.26 1zwoA18 SER 38 HB2 -0.02 0.10 -0.04 -0.04 3.95 3.95 1zwoA18 SER 38 HB3 -0.20 0.08 0.02 -0.04 3.93 3.78 1zwoA18 ILE 39 H 0.20 0.52 0.23 -0.55 8.25 8.65 1zwoA18 ILE 39 HA 0.22 0.25 0.95 -0.75 4.18 4.85 1zwoA18 ILE 39 HB -0.09 -0.03 -0.09 -0.04 1.89 1.64 1zwoA18 ILE 39 HG12 0.12 0.13 -0.31 -0.04 1.49 1.38 1zwoA18 ILE 39 HG13 -0.03 -0.14 -0.66 -0.04 1.21 0.34 1zwoA18 ILE 39 HG23 -0.39 -0.01 -0.17 -0.04 0.93 0.32 1zwoA18 ILE 39 HD13 -0.46 0.01 -0.21 -0.04 0.88 0.17 1zwoA18 ARG 40 H 0.06 0.80 0.35 -0.55 8.46 9.12 1zwoA18 ARG 40 HA 0.13 0.09 1.07 -0.75 4.34 4.88 1zwoA18 ARG 40 HB2 0.13 -0.01 -0.07 -0.04 1.90 1.90 1zwoA18 ARG 40 HB3 0.12 -0.04 0.12 -0.04 1.80 1.96 1zwoA18 ARG 40 HG2 -0.05 0.00 -0.37 -0.04 1.67 1.22 1zwoA18 ARG 40 HG3 -0.07 0.01 0.00 -0.04 1.67 1.57 1zwoA18 ARG 40 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.02 1zwoA18 ARG 40 HD3 -0.13 0.01 -0.11 -0.04 3.22 2.96 1zwoA18 VAL 41 H 0.06 0.84 0.36 -0.55 8.24 8.95 1zwoA18 VAL 41 HA -0.16 0.09 1.06 -0.75 4.13 4.37 1zwoA18 VAL 41 HB 0.10 -0.12 0.25 -0.04 2.12 2.31 1zwoA18 VAL 41 HG13 0.08 -0.01 -0.24 -0.04 0.97 0.76 1zwoA18 VAL 41 HG23 0.00 0.01 -0.21 -0.04 0.95 0.71 1zwoA18 GLU 42 H -0.10 0.57 0.35 -0.55 8.60 8.87 1zwoA18 GLU 42 HA -0.03 0.08 0.64 -0.75 4.29 4.24 1zwoA18 GLU 42 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 1zwoA18 GLU 42 HB3 -0.03 0.02 0.10 -0.04 1.99 2.03 1zwoA18 GLU 42 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 1zwoA18 GLU 42 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.28 1zwoA18 GLY 43 H 0.05 0.35 0.24 -0.55 8.43 8.53 1zwoA18 GLY 43 HA2 0.06 0.07 0.60 -0.51 4.01 4.24 1zwoA18 GLY 43 HA3 0.07 0.06 0.34 -0.51 4.01 3.97 1zwoA18 GLY 44 H 0.07 0.08 0.13 -0.55 8.43 8.16 1zwoA18 GLY 44 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 1zwoA18 GLY 44 HA3 0.12 0.13 0.59 -0.51 4.01 4.35 1zwoA18 THR 45 H -0.20 0.21 0.18 -0.55 8.28 7.92 1zwoA18 THR 45 HA 0.16 0.34 0.90 -0.75 4.39 5.03 1zwoA18 THR 45 HB -0.10 0.05 0.08 -0.04 4.32 4.31 1zwoA18 THR 45 HG23 0.01 0.02 -0.29 -0.04 1.22 0.91 1zwoA18 TRP 46 H 0.32 0.62 0.22 -0.55 7.97 8.58 1zwoA18 TRP 46 HA -0.04 0.05 1.06 -0.75 4.62 4.94 1zwoA18 TRP 46 HB2 -0.04 0.04 -0.08 -0.04 3.23 3.11 1zwoA18 TRP 46 HB3 -0.01 0.04 -0.15 -0.04 3.23 3.07 1zwoA18 TRP 46 HD1 -0.04 0.09 -0.59 -0.04 7.22 6.64 1zwoA18 TRP 46 HE1 -0.05 0.19 -0.18 -0.04 10.20 10.12 1zwoA18 TRP 46 HE3 0.01 0.00 -0.56 -0.04 7.59 7.00 1zwoA18 TRP 46 HZ2 -0.03 0.07 -0.43 -0.04 7.44 7.01 1zwoA18 TRP 46 HZ3 0.01 0.06 -0.68 -0.04 7.13 6.48 1zwoA18 TRP 46 HH2 0.01 0.02 -0.75 -0.04 7.19 6.43 1zwoA18 ALA 47 H 0.18 0.79 0.35 -0.55 8.40 9.17 1zwoA18 ALA 47 HA 0.05 0.35 0.99 -0.75 4.34 4.98 1zwoA18 ALA 47 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.34 1zwoA18 VAL 48 H 0.01 0.63 0.35 -0.55 8.24 8.68 1zwoA18 VAL 48 HA 0.14 0.16 1.07 -0.75 4.13 4.75 1zwoA18 VAL 48 HB -0.06 0.04 -0.03 -0.04 2.12 2.03 1zwoA18 VAL 48 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 1zwoA18 VAL 48 HG23 0.05 0.05 -0.00 -0.04 0.95 1.00 1zwoA18 TYR 49 H 0.31 0.73 0.36 -0.55 8.29 9.13 1zwoA18 TYR 49 HA 0.22 0.41 0.98 -0.75 4.56 5.42 1zwoA18 TYR 49 HB2 0.15 -0.10 0.04 -0.04 3.06 3.11 1zwoA18 TYR 49 HB3 0.14 0.25 -0.07 -0.04 2.98 3.26 1zwoA18 TYR 49 HD2 0.19 0.08 -0.43 -0.04 7.15 6.95 1zwoA18 TYR 49 HE2 0.07 0.00 -0.19 -0.04 6.85 6.69 1zwoA18 GLU 50 H 0.29 0.52 0.20 -0.55 8.60 9.07 1zwoA18 GLU 50 HA 0.19 0.21 0.45 -0.75 4.29 4.39 1zwoA18 GLU 50 HB2 0.26 0.03 0.23 -0.04 2.09 2.56 1zwoA18 GLU 50 HB3 0.18 -0.09 0.18 -0.04 1.99 2.22 1zwoA18 GLU 50 HG2 0.11 -0.02 -0.05 -0.04 2.34 2.34 1zwoA18 GLU 50 HG3 0.15 0.11 0.09 -0.04 2.34 2.65 1zwoA18 ARG 51 H 0.18 0.52 0.01 -0.55 8.46 8.61 1zwoA18 ARG 51 HA 0.05 0.16 0.85 -0.75 4.34 4.65 1zwoA18 ARG 51 HB2 0.08 -0.03 -0.17 -0.04 1.90 1.74 1zwoA18 ARG 51 HB3 0.03 0.08 -0.08 -0.04 1.80 1.79 1zwoA18 ARG 51 HG2 0.03 0.03 0.02 -0.04 1.67 1.71 1zwoA18 ARG 51 HG3 0.06 -0.03 -0.25 -0.04 1.67 1.41 1zwoA18 ARG 51 HD2 0.05 -0.06 -0.08 -0.04 3.22 3.09 1zwoA18 ARG 51 HD3 0.03 0.03 -0.06 -0.04 3.22 3.18 1zwoA18 PRO 52 HA -0.11 0.17 0.25 -0.51 4.44 4.24 1zwoA18 PRO 52 HB2 -0.09 0.02 0.00 -0.04 2.28 2.17 1zwoA18 PRO 52 HB3 -0.07 0.03 0.27 -0.04 2.02 2.21 1zwoA18 PRO 52 HG2 -0.03 0.04 0.06 -0.04 2.03 2.05 1zwoA18 PRO 52 HG3 -0.03 0.02 0.12 -0.04 2.03 2.10 1zwoA18 PRO 52 HD2 0.00 0.10 0.20 -0.04 3.68 3.94 1zwoA18 PRO 52 HD3 0.00 0.14 0.20 -0.04 3.65 3.94 1zwoA18 ASN 53 H -0.39 0.49 0.30 -0.55 8.53 8.39 1zwoA18 ASN 53 HA -0.69 -0.03 0.34 -0.75 4.76 3.61 1zwoA18 ASN 53 HB2 -0.13 0.18 0.12 -0.04 2.88 3.01 1zwoA18 ASN 53 HB3 -0.15 -0.02 0.12 -0.04 2.79 2.69 1zwoA18 ASN 53 HD21 -0.07 0.11 -0.26 -0.04 7.03 6.77 1zwoA18 ASN 53 HD22 -0.07 -0.03 -0.14 -0.04 7.74 7.46 1zwoA18 PHE 54 H -0.78 0.03 -0.14 -0.55 8.34 6.90 1zwoA18 PHE 54 HA -0.84 -0.02 0.18 -0.75 4.62 3.19 1zwoA18 PHE 54 HB2 -0.36 0.13 0.03 -0.04 3.15 2.90 1zwoA18 PHE 54 HB3 -1.17 -0.02 0.01 -0.04 3.06 1.84 1zwoA18 PHE 54 HD2 -0.20 0.07 -0.20 -0.04 7.28 6.91 1zwoA18 PHE 54 HE2 -0.01 0.06 -0.18 -0.04 7.38 7.21 1zwoA18 PHE 54 HZ 0.00 -0.05 -0.17 -0.04 7.32 7.07 1zwoA18 SER 55 H -0.01 0.35 -0.33 -0.55 8.46 7.93 1zwoA18 SER 55 HA 0.11 0.17 0.81 -0.75 4.49 4.83 1zwoA18 SER 55 HB2 0.03 -0.01 -0.13 -0.04 3.95 3.80 1zwoA18 SER 55 HB3 0.05 -0.12 0.06 -0.04 3.93 3.88 1zwoA18 GLY 56 H 0.12 0.14 0.13 -0.55 8.43 8.27 1zwoA18 GLY 56 HA2 0.11 0.02 0.33 -0.51 4.01 3.95 1zwoA18 GLY 56 HA3 0.16 0.03 0.69 -0.51 4.01 4.38 1zwoA18 HIS 57 H 0.23 0.06 0.20 -0.55 8.41 8.36 1zwoA18 HIS 57 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1zwoA18 HIS 57 HB2 0.11 -0.04 0.18 -0.04 3.26 3.47 1zwoA18 HIS 57 HB3 0.26 -0.01 0.08 -0.04 3.20 3.49 1zwoA18 HIS 57 HD2 0.05 -0.03 0.04 -0.04 6.97 6.99 1zwoA18 HIS 57 HE1 -0.83 0.06 0.09 -0.04 7.75 7.03 1zwoA18 MET 58 H -0.12 0.14 0.25 -0.55 8.47 8.20 1zwoA18 MET 58 HA -0.26 0.38 1.01 -0.75 4.52 4.89 1zwoA18 MET 58 HB2 -0.57 -0.04 -0.04 -0.04 2.15 1.45 1zwoA18 MET 58 HB3 -0.11 0.06 -0.09 -0.04 2.03 1.84 1zwoA18 MET 58 HG2 -0.16 -0.09 0.25 -0.04 2.63 2.59 1zwoA18 MET 58 HG3 -0.19 -0.01 -0.04 -0.04 2.56 2.28 1zwoA18 MET 58 HE3 -0.22 -0.02 -0.03 -0.04 2.10 1.78 1zwoA18 TYR 59 H 0.04 0.51 0.31 -0.55 8.29 8.59 1zwoA18 TYR 59 HA 0.09 0.14 0.86 -0.75 4.56 4.90 1zwoA18 TYR 59 HB2 0.63 -0.04 0.03 -0.04 3.06 3.63 1zwoA18 TYR 59 HB3 0.54 0.11 -0.06 -0.04 2.98 3.52 1zwoA18 TYR 59 HD2 0.09 0.03 -0.14 -0.04 7.15 7.08 1zwoA18 TYR 59 HE2 -0.49 -0.05 -0.05 -0.04 6.85 6.22 1zwoA18 ILE 60 H 0.17 0.18 0.12 -0.55 8.25 8.18 1zwoA18 ILE 60 HA 0.08 0.19 0.82 -0.75 4.18 4.52 1zwoA18 ILE 60 HB 0.06 0.01 0.06 -0.04 1.89 1.98 1zwoA18 ILE 60 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.23 1zwoA18 ILE 60 HG13 -0.02 0.02 -0.18 -0.04 1.21 0.98 1zwoA18 ILE 60 HG23 0.05 -0.01 -0.26 -0.04 0.93 0.66 1zwoA18 ILE 60 HD13 -0.08 -0.03 -0.22 -0.04 0.88 0.51 1zwoA18 LEU 61 H 0.12 0.75 0.29 -0.55 8.37 8.99 1zwoA18 LEU 61 HA 0.12 0.23 0.87 -0.75 4.35 4.82 1zwoA18 LEU 61 HB2 0.01 -0.01 0.06 -0.04 1.64 1.66 1zwoA18 LEU 61 HB3 -0.02 0.03 -0.07 -0.04 1.64 1.54 1zwoA18 LEU 61 HG -0.00 0.01 -0.36 -0.04 1.64 1.25 1zwoA18 LEU 61 HD13 -0.81 -0.02 -0.16 -0.04 0.93 -0.11 1zwoA18 LEU 61 HD23 -0.46 0.02 -0.05 -0.04 0.89 0.36 1zwoA18 PRO 62 HA 0.10 -0.02 0.49 -0.51 4.44 4.50 1zwoA18 PRO 62 HB2 0.09 0.09 0.03 -0.04 2.28 2.44 1zwoA18 PRO 62 HB3 0.07 -0.07 0.05 -0.04 2.02 2.03 1zwoA18 PRO 62 HG2 0.16 0.09 -0.01 -0.04 2.03 2.23 1zwoA18 PRO 62 HG3 0.10 0.01 0.01 -0.04 2.03 2.11 1zwoA18 PRO 62 HD2 0.25 0.14 0.14 -0.04 3.68 4.17 1zwoA18 PRO 62 HD3 0.14 0.20 0.02 -0.04 3.65 3.98 1zwoA18 GLN 63 H 0.09 -0.05 0.07 -0.55 8.47 8.03 1zwoA18 GLN 63 HA 0.10 0.05 0.27 -0.75 4.36 4.03 1zwoA18 GLN 63 HB2 0.06 -0.11 0.06 -0.04 2.15 2.13 1zwoA18 GLN 63 HB3 0.04 -0.08 0.04 -0.04 2.02 1.98 1zwoA18 GLN 63 HG2 0.02 0.10 -0.11 -0.04 2.40 2.37 1zwoA18 GLN 63 HG3 0.04 -0.05 -0.56 -0.04 2.39 1.79 1zwoA18 GLN 63 HE21 0.00 -0.11 0.06 -0.04 6.97 6.88 1zwoA18 GLN 63 HE22 -0.00 0.07 0.06 -0.04 7.69 7.78 1zwoA18 GLY 64 H 0.05 0.47 0.35 -0.55 8.43 8.75 1zwoA18 GLY 64 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.75 1zwoA18 GLY 64 HA3 -0.08 0.15 0.59 -0.51 4.01 4.16 1zwoA18 GLU 65 H -0.23 0.19 0.18 -0.55 8.60 8.19 1zwoA18 GLU 65 HA 0.02 0.08 1.04 -0.75 4.29 4.67 1zwoA18 GLU 65 HB2 -0.11 0.00 -0.02 -0.04 2.09 1.92 1zwoA18 GLU 65 HB3 -0.08 -0.00 0.11 -0.04 1.99 1.98 1zwoA18 GLU 65 HG2 0.23 0.01 -0.22 -0.04 2.34 2.32 1zwoA18 GLU 65 HG3 -0.21 -0.00 -0.02 -0.04 2.34 2.07 1zwoA18 TYR 66 H 0.30 0.62 0.29 -0.55 8.29 8.94 1zwoA18 TYR 66 HA 0.08 0.20 0.91 -0.75 4.56 4.99 1zwoA18 TYR 66 HB2 0.08 0.03 0.25 -0.04 3.06 3.38 1zwoA18 TYR 66 HB3 0.11 -0.00 0.03 -0.04 2.98 3.08 1zwoA18 TYR 66 HD2 0.08 0.01 -0.32 -0.04 7.15 6.87 1zwoA18 TYR 66 HE2 0.08 0.11 -0.15 -0.04 6.85 6.85 1zwoA18 PRO 67 HA -0.93 0.05 0.43 -0.51 4.44 3.48 1zwoA18 PRO 67 HB2 -0.20 -0.00 0.07 -0.04 2.28 2.11 1zwoA18 PRO 67 HB3 -0.23 0.05 0.10 -0.04 2.02 1.89 1zwoA18 PRO 67 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1zwoA18 PRO 67 HG3 0.10 0.07 0.03 -0.04 2.03 2.19 1zwoA18 PRO 67 HD2 0.03 0.11 0.23 -0.04 3.68 4.00 1zwoA18 PRO 67 HD3 0.07 0.29 -0.07 -0.04 3.65 3.90 1zwoA18 GLU 68 H 0.04 0.20 -0.40 -0.55 8.60 7.89 1zwoA18 GLU 68 HA 0.00 0.28 0.74 -0.75 4.29 4.56 1zwoA18 GLU 68 HB2 -0.12 -0.04 -0.04 -0.04 2.09 1.84 1zwoA18 GLU 68 HB3 -0.24 -0.06 0.12 -0.04 1.99 1.77 1zwoA18 GLU 68 HG2 -0.08 0.05 0.22 -0.04 2.34 2.49 1zwoA18 GLU 68 HG3 -0.12 -0.06 -0.47 -0.04 2.34 1.64 1zwoA18 TYR 69 H 0.31 0.34 0.25 -0.55 8.29 8.63 1zwoA18 TYR 69 HA 0.31 0.09 0.29 -0.75 4.56 4.50 1zwoA18 TYR 69 HB2 0.23 0.06 -0.08 -0.04 3.06 3.24 1zwoA18 TYR 69 HB3 0.17 0.08 0.06 -0.04 2.98 3.25 1zwoA18 TYR 69 HD2 0.00 0.14 -0.09 -0.04 7.15 7.17 1zwoA18 TYR 69 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.82 1zwoA18 GLN 70 H -1.18 0.11 -0.16 -0.55 8.47 6.70 1zwoA18 GLN 70 HA -0.22 0.17 0.35 -0.75 4.36 3.90 1zwoA18 GLN 70 HB2 -0.35 -0.03 -0.02 -0.04 2.15 1.71 1zwoA18 GLN 70 HB3 -0.21 0.06 0.04 -0.04 2.02 1.87 1zwoA18 GLN 70 HG2 -0.39 0.12 -0.01 -0.04 2.40 2.08 1zwoA18 GLN 70 HG3 -1.52 -0.08 0.04 -0.04 2.39 0.78 1zwoA18 GLN 70 HE21 -0.23 -0.04 -0.02 -0.04 6.97 6.65 1zwoA18 GLN 70 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 1zwoA18 ARG 71 H -0.05 0.22 -0.64 -0.55 8.46 7.44 1zwoA18 ARG 71 HA 0.06 0.09 0.45 -0.75 4.34 4.18 1zwoA18 ARG 71 HB2 0.06 -0.12 0.11 -0.04 1.90 1.90 1zwoA18 ARG 71 HB3 0.32 0.06 0.07 -0.04 1.80 2.21 1zwoA18 ARG 71 HG2 0.05 0.03 0.16 -0.04 1.67 1.87 1zwoA18 ARG 71 HG3 0.19 0.05 0.18 -0.04 1.67 2.05 1zwoA18 ARG 71 HD2 0.01 -0.02 0.04 -0.04 3.22 3.22 1zwoA18 ARG 71 HD3 -0.00 -0.04 0.07 -0.04 3.22 3.21 1zwoA18 TRP 72 H 0.19 0.40 -0.46 -0.55 7.97 7.56 1zwoA18 TRP 72 HA -0.14 0.18 0.72 -0.75 4.62 4.62 1zwoA18 TRP 72 HB2 -0.57 -0.01 -0.04 -0.04 3.23 2.56 1zwoA18 TRP 72 HB3 -0.14 0.04 0.07 -0.04 3.23 3.16 1zwoA18 TRP 72 HD1 -0.26 0.06 -0.01 -0.04 7.22 6.97 1zwoA18 TRP 72 HE1 -0.06 -0.05 -0.15 -0.04 10.20 9.90 1zwoA18 TRP 72 HE3 -0.04 0.00 -0.03 -0.04 7.59 7.48 1zwoA18 TRP 72 HZ2 -0.11 0.01 -0.13 -0.04 7.44 7.17 1zwoA18 TRP 72 HZ3 -0.05 0.14 -0.02 -0.04 7.13 7.16 1zwoA18 TRP 72 HH2 -0.09 0.05 -0.09 -0.04 7.19 7.02 1zwoA18 MET 73 H -0.12 0.29 -0.49 -0.55 8.47 7.61 1zwoA18 MET 73 HA -0.26 0.03 0.29 -0.75 4.52 3.83 1zwoA18 MET 73 HB2 -0.48 0.15 0.07 -0.04 2.15 1.86 1zwoA18 MET 73 HB3 -0.22 -0.07 0.13 -0.04 2.03 1.82 1zwoA18 MET 73 HG2 -0.09 -0.03 -0.61 -0.04 2.63 1.87 1zwoA18 MET 73 HG3 -0.05 -0.03 -0.11 -0.04 2.56 2.34 1zwoA18 MET 73 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1zwoA18 GLY 74 H -0.60 0.23 -0.47 -0.55 8.43 7.05 1zwoA18 GLY 74 HA2 -2.16 0.03 0.32 -0.51 4.01 1.69 1zwoA18 GLY 74 HA3 -0.90 0.03 0.16 -0.51 4.01 2.79 1zwoA18 LEU 75 H -0.54 0.10 0.18 -0.55 8.37 7.56 1zwoA18 LEU 75 HA -0.13 0.14 0.55 -0.75 4.35 4.15 1zwoA18 LEU 75 HB2 -0.06 -0.05 0.08 -0.04 1.64 1.57 1zwoA18 LEU 75 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.65 1zwoA18 LEU 75 HG -0.32 -0.01 0.13 -0.04 1.64 1.41 1zwoA18 LEU 75 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 1zwoA18 LEU 75 HD23 -0.16 0.05 -0.07 -0.04 0.89 0.67 1zwoA18 ASN 76 H -0.09 0.14 0.02 -0.55 8.53 8.06 1zwoA18 ASN 76 HA -0.17 0.16 0.45 -0.75 4.76 4.44 1zwoA18 ASN 76 HB2 -0.01 -0.05 -0.01 -0.04 2.88 2.77 1zwoA18 ASN 76 HB3 -0.06 -0.06 0.15 -0.04 2.79 2.78 1zwoA18 ASN 76 HD21 -0.06 -0.07 0.13 -0.04 7.03 6.99 1zwoA18 ASN 76 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 1zwoA18 ASP 77 H -0.12 0.16 0.07 -0.55 8.40 7.97 1zwoA18 ASP 77 HA 0.09 0.28 0.76 -0.75 4.63 5.00 1zwoA18 ASP 77 HB2 -0.00 -0.05 0.00 -0.04 2.71 2.61 1zwoA18 ASP 77 HB3 -0.16 -0.05 0.01 -0.04 2.70 2.46 1zwoA18 ARG 78 H 0.07 0.03 -0.47 -0.55 8.46 7.53 1zwoA18 ARG 78 HA 0.03 0.14 0.78 -0.75 4.34 4.54 1zwoA18 ARG 78 HB2 0.07 -0.06 0.11 -0.04 1.90 1.98 1zwoA18 ARG 78 HB3 0.05 0.11 0.01 -0.04 1.80 1.93 1zwoA18 ARG 78 HG2 0.01 0.10 -0.05 -0.04 1.67 1.70 1zwoA18 ARG 78 HG3 0.01 -0.19 -0.08 -0.04 1.67 1.37 1zwoA18 ARG 78 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 1zwoA18 ARG 78 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1zwoA18 LEU 79 H 0.02 0.23 0.05 -0.55 8.37 8.12 1zwoA18 LEU 79 HA 0.07 0.20 0.74 -0.75 4.35 4.60 1zwoA18 LEU 79 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.38 1zwoA18 LEU 79 HB3 -0.16 -0.02 -0.13 -0.04 1.64 1.28 1zwoA18 LEU 79 HG 0.04 -0.04 -0.77 -0.04 1.64 0.82 1zwoA18 LEU 79 HD13 -0.34 -0.02 -0.20 -0.04 0.93 0.33 1zwoA18 LEU 79 HD23 0.04 0.05 -0.15 -0.04 0.89 0.79 1zwoA18 GLY 80 H 0.07 0.50 -0.01 -0.55 8.43 8.43 1zwoA18 GLY 80 HA2 0.01 0.09 0.76 -0.51 4.01 4.36 1zwoA18 GLY 80 HA3 0.02 -0.01 0.09 -0.51 4.01 3.60 1zwoA18 SER 81 H 0.07 0.41 0.07 -0.55 8.46 8.46 1zwoA18 SER 81 HA -0.02 0.10 0.53 -0.75 4.49 4.35 1zwoA18 SER 81 HB2 -0.15 0.19 -0.07 -0.04 3.95 3.87 1zwoA18 SER 81 HB3 0.02 0.03 -0.07 -0.04 3.93 3.86 1zwoA18 CYS 82 H 0.14 0.55 0.32 -0.55 8.50 8.96 1zwoA18 CYS 82 HA 0.33 0.27 0.94 -0.75 4.58 5.36 1zwoA18 CYS 82 HB2 0.23 0.03 -0.08 -0.04 2.97 3.11 1zwoA18 CYS 82 HB3 -0.05 0.04 -0.15 -0.04 2.97 2.77 1zwoA18 ARG 83 H 0.33 0.78 0.33 -0.55 8.46 9.34 1zwoA18 ARG 83 HA 0.14 0.01 0.86 -0.75 4.34 4.59 1zwoA18 ARG 83 HB2 0.03 0.01 -0.00 -0.04 1.90 1.90 1zwoA18 ARG 83 HB3 -0.16 0.06 -0.03 -0.04 1.80 1.64 1zwoA18 ARG 83 HG2 -0.32 -0.00 -0.09 -0.04 1.67 1.21 1zwoA18 ARG 83 HG3 -0.25 -0.05 -0.45 -0.04 1.67 0.87 1zwoA18 ARG 83 HD2 -3.03 -0.00 -0.12 -0.04 3.22 0.02 1zwoA18 ARG 83 HD3 -0.81 0.04 -0.11 -0.04 3.22 2.30 1zwoA18 ALA 84 H -0.25 0.08 0.08 -0.55 8.40 7.76 1zwoA18 ALA 84 HA -1.42 0.10 0.61 -0.75 4.34 2.89 1zwoA18 ALA 84 HB3 -1.44 0.01 -0.01 -0.04 1.41 -0.08 1zwoA18 VAL 85 H -0.59 0.72 0.42 -0.55 8.24 8.23 1zwoA18 VAL 85 HA -0.16 0.08 0.62 -0.75 4.13 3.92 1zwoA18 VAL 85 HB -0.16 -0.05 -0.09 -0.04 2.12 1.78 1zwoA18 VAL 85 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.67 1zwoA18 VAL 85 HG23 -0.08 -0.01 -0.26 -0.04 0.95 0.56 1zwoA18 HIS 86 H 0.04 0.18 0.12 -0.55 8.41 8.20 1zwoA18 HIS 86 HA -0.13 0.07 0.71 -0.75 4.63 4.52 1zwoA18 HIS 86 HB2 -0.08 -0.01 0.08 -0.04 3.26 3.22 1zwoA18 HIS 86 HB3 -0.07 0.04 -0.02 -0.04 3.20 3.10 1zwoA18 HIS 86 HD2 -0.15 0.06 0.05 -0.04 6.97 6.88 1zwoA18 HIS 86 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.59 1zwoA18 LEU 87 H -0.03 0.13 0.15 -0.55 8.37 8.07 1zwoA18 LEU 87 HA -0.01 0.14 0.68 -0.75 4.35 4.40 1zwoA18 LEU 87 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 1zwoA18 LEU 87 HB3 -0.03 -0.00 -0.08 -0.04 1.64 1.48 1zwoA18 LEU 87 HG -0.07 0.02 0.06 -0.04 1.64 1.61 1zwoA18 LEU 87 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 1zwoA18 LEU 87 HD23 -0.06 0.00 -0.41 -0.04 0.89 0.38 1zwoA18 SER 88 H -0.00 0.17 0.13 -0.55 8.46 8.22 1zwoA18 SER 88 HA 0.01 0.15 0.87 -0.75 4.49 4.76 1zwoA18 SER 88 HB2 0.02 0.09 0.04 -0.04 3.95 4.06 1zwoA18 SER 88 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 1zwoA18 SER 89 H 0.01 0.15 0.08 -0.55 8.46 8.15 1zwoA18 SER 89 HA -0.00 0.17 0.78 -0.75 4.49 4.68 1zwoA18 SER 89 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.90 1zwoA18 SER 89 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 1zwoA18 GLY 90 H 0.01 0.14 0.04 -0.55 8.43 8.08 1zwoA18 GLY 90 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1zwoA18 GLY 90 HA3 0.02 0.21 0.78 -0.51 4.01 4.51 1zwoA18 GLY 91 H 0.03 0.11 -0.24 -0.55 8.43 7.78 1zwoA18 GLY 91 HA2 0.02 0.06 0.38 -0.51 4.01 3.96 1zwoA18 GLY 91 HA3 0.03 0.08 0.42 -0.51 4.01 4.02 1zwoA18 GLN 92 H 0.06 0.21 0.04 -0.55 8.47 8.22 1zwoA18 GLN 92 HA 0.07 0.13 0.93 -0.75 4.36 4.72 1zwoA18 GLN 92 HB2 0.06 -0.01 -0.05 -0.04 2.15 2.10 1zwoA18 GLN 92 HB3 0.08 -0.01 0.09 -0.04 2.02 2.13 1zwoA18 GLN 92 HG2 0.15 0.19 -0.23 -0.04 2.40 2.46 1zwoA18 GLN 92 HG3 0.10 -0.00 0.07 -0.04 2.39 2.52 1zwoA18 GLN 92 HE21 0.08 -0.04 -0.02 -0.04 6.97 6.96 1zwoA18 GLN 92 HE22 0.12 0.08 0.01 -0.04 7.69 7.85 1zwoA18 ALA 93 H 0.09 0.10 0.07 -0.55 8.40 8.12 1zwoA18 ALA 93 HA 0.26 0.04 0.13 -0.75 4.34 4.02 1zwoA18 ALA 93 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 1zwoA18 LYS 94 H 0.38 0.29 0.19 -0.55 8.42 8.72 1zwoA18 LYS 94 HA 0.15 0.18 0.88 -0.75 4.32 4.78 1zwoA18 LYS 94 HB2 0.11 0.06 -0.19 -0.04 1.87 1.81 1zwoA18 LYS 94 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.77 1zwoA18 LYS 94 HG2 -0.03 0.04 -0.20 -0.04 1.46 1.22 1zwoA18 LYS 94 HG3 0.05 -0.02 -0.10 -0.04 1.46 1.35 1zwoA18 LYS 94 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 1zwoA18 LYS 94 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1zwoA18 LYS 94 HE2 0.03 -0.03 -0.06 -0.04 2.99 2.89 1zwoA18 LYS 94 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.91 1zwoA18 ILE 95 H -0.36 0.59 0.26 -0.55 8.25 8.19 1zwoA18 ILE 95 HA -0.33 0.18 0.94 -0.75 4.18 4.21 1zwoA18 ILE 95 HB -1.43 -0.01 -0.20 -0.04 1.89 0.21 1zwoA18 ILE 95 HG12 -0.59 -0.03 -0.52 -0.04 1.49 0.30 1zwoA18 ILE 95 HG13 -0.32 0.02 -0.22 -0.04 1.21 0.65 1zwoA18 ILE 95 HG23 -1.67 -0.01 -0.09 -0.04 0.93 -0.89 1zwoA18 ILE 95 HD13 -0.69 -0.01 -0.24 -0.04 0.88 -0.10 1zwoA18 GLN 96 H -0.11 0.45 0.21 -0.55 8.47 8.47 1zwoA18 GLN 96 HA -0.14 0.25 1.11 -0.75 4.36 4.84 1zwoA18 GLN 96 HB2 -0.04 0.02 -0.03 -0.04 2.15 2.06 1zwoA18 GLN 96 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.89 1zwoA18 GLN 96 HG2 0.08 -0.20 0.33 -0.04 2.40 2.57 1zwoA18 GLN 96 HG3 0.12 -0.03 0.01 -0.04 2.39 2.45 1zwoA18 GLN 96 HE21 -0.03 -0.10 -0.06 -0.04 6.97 6.74 1zwoA18 GLN 96 HE22 -0.03 -0.05 -0.10 -0.04 7.69 7.47 1zwoA18 VAL 97 H -0.16 0.62 0.36 -0.55 8.24 8.51 1zwoA18 VAL 97 HA 0.20 0.16 1.08 -0.75 4.13 4.81 1zwoA18 VAL 97 HB 0.07 0.05 0.01 -0.04 2.12 2.21 1zwoA18 VAL 97 HG13 -0.14 -0.01 -0.30 -0.04 0.97 0.48 1zwoA18 VAL 97 HG23 -0.17 0.02 -0.04 -0.04 0.95 0.72 1zwoA18 PHE 98 H 0.37 0.85 0.39 -0.55 8.34 9.40 1zwoA18 PHE 98 HA 0.04 0.27 0.96 -0.75 4.62 5.13 1zwoA18 PHE 98 HB2 0.06 -0.05 0.06 -0.04 3.15 3.17 1zwoA18 PHE 98 HB3 0.04 0.14 -0.04 -0.04 3.06 3.16 1zwoA18 PHE 98 HD2 0.08 0.04 -0.50 -0.04 7.28 6.86 1zwoA18 PHE 98 HE2 0.00 0.01 -0.20 -0.04 7.38 7.16 1zwoA18 PHE 98 HZ -0.06 -0.00 -0.13 -0.04 7.32 7.08 1zwoA18 GLU 99 H 0.10 0.55 0.23 -0.55 8.60 8.94 1zwoA18 GLU 99 HA 0.14 0.09 0.55 -0.75 4.29 4.32 1zwoA18 GLU 99 HB2 0.11 0.07 0.21 -0.04 2.09 2.43 1zwoA18 GLU 99 HB3 0.06 -0.15 0.24 -0.04 1.99 2.10 1zwoA18 GLU 99 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.24 1zwoA18 GLU 99 HG3 0.10 0.05 0.15 -0.04 2.34 2.60 1zwoA18 LYS 100 H 0.11 0.52 0.08 -0.55 8.42 8.57 1zwoA18 LYS 100 HA -0.21 0.14 0.85 -0.75 4.32 4.34 1zwoA18 LYS 100 HB2 -0.01 0.00 -0.33 -0.04 1.87 1.49 1zwoA18 LYS 100 HB3 -0.09 -0.04 0.02 -0.04 1.79 1.64 1zwoA18 LYS 100 HG2 -0.02 -0.14 -0.27 -0.04 1.46 0.99 1zwoA18 LYS 100 HG3 -0.02 -0.04 -0.17 -0.04 1.46 1.19 1zwoA18 LYS 100 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1zwoA18 LYS 100 HD3 -0.19 0.12 -0.07 -0.04 1.68 1.49 1zwoA18 LYS 100 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1zwoA18 LYS 100 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 1zwoA18 GLY 101 H -0.12 0.07 0.10 -0.55 8.43 7.94 1zwoA18 GLY 101 HA2 -0.11 0.22 0.32 -0.51 4.01 3.93 1zwoA18 GLY 101 HA3 -0.09 0.00 0.35 -0.51 4.01 3.76 1zwoA18 ASP 102 H -0.42 0.68 0.31 -0.55 8.40 8.42 1zwoA18 ASP 102 HA -0.76 -0.04 0.34 -0.75 4.63 3.42 1zwoA18 ASP 102 HB2 -0.15 0.17 0.01 -0.04 2.71 2.69 1zwoA18 ASP 102 HB3 -0.16 -0.02 0.12 -0.04 2.70 2.60 1zwoA18 PHE 103 H -0.88 0.09 -0.20 -0.55 8.34 6.80 1zwoA18 PHE 103 HA -1.01 -0.02 0.16 -0.75 4.62 3.00 1zwoA18 PHE 103 HB2 -0.38 0.15 0.07 -0.04 3.15 2.94 1zwoA18 PHE 103 HB3 -1.31 -0.04 0.01 -0.04 3.06 1.69 1zwoA18 PHE 103 HD2 -0.64 0.06 -0.22 -0.04 7.28 6.44 1zwoA18 PHE 103 HE2 -0.23 0.07 -0.20 -0.04 7.38 6.98 1zwoA18 PHE 103 HZ -0.22 -0.04 -0.46 -0.04 7.32 6.57 1zwoA18 ASN 104 H 0.03 0.31 -0.32 -0.55 8.53 8.00 1zwoA18 ASN 104 HA 0.13 0.19 0.77 -0.75 4.76 5.10 1zwoA18 ASN 104 HB2 0.00 0.09 -0.14 -0.04 2.88 2.79 1zwoA18 ASN 104 HB3 -0.02 0.10 -0.16 -0.04 2.79 2.67 1zwoA18 ASN 104 HD21 0.02 0.08 0.04 -0.04 7.03 7.13 1zwoA18 ASN 104 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 1zwoA18 GLY 105 H 0.06 0.14 0.11 -0.55 8.43 8.19 1zwoA18 GLY 105 HA2 0.02 0.03 0.32 -0.51 4.01 3.88 1zwoA18 GLY 105 HA3 0.05 0.04 0.70 -0.51 4.01 4.29 1zwoA18 GLN 106 H 0.02 0.08 0.19 -0.55 8.47 8.22 1zwoA18 GLN 106 HA -0.12 0.09 0.56 -0.75 4.36 4.14 1zwoA18 GLN 106 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1zwoA18 GLN 106 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 1zwoA18 GLN 106 HG2 -0.09 0.03 -0.01 -0.04 2.40 2.29 1zwoA18 GLN 106 HG3 -0.64 0.13 -0.07 -0.04 2.39 1.77 1zwoA18 GLN 106 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.94 1zwoA18 GLN 106 HE22 -0.04 -0.00 0.02 -0.04 7.69 7.63 1zwoA18 MET 107 H -0.35 0.15 0.21 -0.55 8.47 7.93 1zwoA18 MET 107 HA -0.61 0.33 1.00 -0.75 4.52 4.48 1zwoA18 MET 107 HB2 -0.67 0.04 -0.11 -0.04 2.15 1.37 1zwoA18 MET 107 HB3 -0.41 -0.05 0.03 -0.04 2.03 1.57 1zwoA18 MET 107 HG2 -0.61 0.00 -0.20 -0.04 2.63 1.78 1zwoA18 MET 107 HG3 -2.35 0.02 -0.15 -0.04 2.56 0.04 1zwoA18 MET 107 HE3 -0.15 -0.01 -0.17 -0.04 2.10 1.73 1zwoA18 TYR 108 H -0.31 0.57 0.31 -0.55 8.29 8.31 1zwoA18 TYR 108 HA -0.07 0.14 0.88 -0.75 4.56 4.76 1zwoA18 TYR 108 HB2 -0.40 -0.02 0.06 -0.04 3.06 2.65 1zwoA18 TYR 108 HB3 -0.22 0.02 -0.04 -0.04 2.98 2.70 1zwoA18 TYR 108 HD2 0.07 -0.01 -0.08 -0.04 7.15 7.08 1zwoA18 TYR 108 HE2 0.12 -0.02 -0.04 -0.04 6.85 6.87 1zwoA18 GLU 109 H 0.10 0.20 0.17 -0.55 8.60 8.52 1zwoA18 GLU 109 HA -0.07 0.20 1.03 -0.75 4.29 4.70 1zwoA18 GLU 109 HB2 -0.04 -0.02 -0.06 -0.04 2.09 1.93 1zwoA18 GLU 109 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 1zwoA18 GLU 109 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.14 1zwoA18 GLU 109 HG3 -0.04 0.02 -0.07 -0.04 2.34 2.21 1zwoA18 THR 110 H -0.08 0.69 0.34 -0.55 8.28 8.68 1zwoA18 THR 110 HA 0.13 0.09 0.76 -0.75 4.39 4.61 1zwoA18 THR 110 HB 0.30 0.06 -0.25 -0.04 4.32 4.39 1zwoA18 THR 110 HG23 0.00 0.04 -0.11 -0.04 1.22 1.11 1zwoA18 THR 111 H 0.17 0.14 0.16 -0.55 8.28 8.20 1zwoA18 THR 111 HA 0.31 0.27 0.90 -0.75 4.39 5.12 1zwoA18 THR 111 HB 0.20 0.01 0.15 -0.04 4.32 4.64 1zwoA18 THR 111 HG23 0.12 0.01 -0.14 -0.04 1.22 1.17 1zwoA18 GLU 112 H 0.33 0.03 -0.01 -0.55 8.60 8.40 1zwoA18 GLU 112 HA 0.29 0.16 0.88 -0.75 4.29 4.86 1zwoA18 GLU 112 HB2 0.22 0.02 0.02 -0.04 2.09 2.31 1zwoA18 GLU 112 HB3 0.17 0.01 0.12 -0.04 1.99 2.25 1zwoA18 GLU 112 HG2 0.15 0.09 -0.11 -0.04 2.34 2.42 1zwoA18 GLU 112 HG3 0.17 -0.14 -0.19 -0.04 2.34 2.13 1zwoA18 ASP 113 H 0.21 0.07 0.15 -0.55 8.40 8.29 1zwoA18 ASP 113 HA 0.61 0.10 0.45 -0.75 4.63 5.03 1zwoA18 ASP 113 HB2 0.12 0.09 0.06 -0.04 2.71 2.94 1zwoA18 ASP 113 HB3 0.07 -0.15 0.22 -0.04 2.70 2.80 1zwoA18 CYS 114 H -0.00 0.62 0.28 -0.55 8.50 8.85 1zwoA18 CYS 114 HA -0.03 0.21 0.86 -0.75 4.58 4.86 1zwoA18 CYS 114 HB2 -1.79 -0.05 0.08 -0.04 2.97 1.18 1zwoA18 CYS 114 HB3 -0.31 -0.06 -0.14 -0.04 2.97 2.42 1zwoA18 PRO 115 HA -0.43 0.07 0.53 -0.51 4.44 4.10 1zwoA18 PRO 115 HB2 -0.23 0.01 0.03 -0.04 2.28 2.05 1zwoA18 PRO 115 HB3 -0.24 0.06 0.09 -0.04 2.02 1.90 1zwoA18 PRO 115 HG2 -0.08 0.04 0.09 -0.04 2.03 2.04 1zwoA18 PRO 115 HG3 -0.02 0.08 0.06 -0.04 2.03 2.11 1zwoA18 PRO 115 HD2 -0.06 0.12 0.21 -0.04 3.68 3.91 1zwoA18 PRO 115 HD3 0.04 0.23 0.07 -0.04 3.65 3.95 1zwoA18 SER 116 H -0.13 0.18 -0.10 -0.55 8.46 7.87 1zwoA18 SER 116 HA -0.10 0.35 0.91 -0.75 4.49 4.90 1zwoA18 SER 116 HB2 -0.07 -0.11 0.11 -0.04 3.95 3.84 1zwoA18 SER 116 HB3 -0.11 0.08 -0.02 -0.04 3.93 3.85 1zwoA18 ILE 117 H -0.04 0.83 0.20 -0.55 8.25 8.69 1zwoA18 ILE 117 HA 0.15 0.02 0.38 -0.75 4.18 3.98 1zwoA18 ILE 117 HB 0.05 0.11 0.07 -0.04 1.89 2.09 1zwoA18 ILE 117 HG12 0.15 -0.04 -0.19 -0.04 1.49 1.37 1zwoA18 ILE 117 HG13 -0.06 0.10 -0.39 -0.04 1.21 0.82 1zwoA18 ILE 117 HG23 0.13 0.01 -0.19 -0.04 0.93 0.85 1zwoA18 ILE 117 HD13 0.17 -0.00 -0.51 -0.04 0.88 0.50 1zwoA18 MET 118 H -0.00 0.15 -0.05 -0.55 8.47 8.02 1zwoA18 MET 118 HA 0.01 -0.01 0.46 -0.75 4.52 4.23 1zwoA18 MET 118 HB2 0.02 0.13 0.10 -0.04 2.15 2.36 1zwoA18 MET 118 HB3 -0.01 -0.05 0.03 -0.04 2.03 1.96 1zwoA18 MET 118 HG2 0.03 0.00 -0.09 -0.04 2.63 2.53 1zwoA18 MET 118 HG3 0.03 -0.01 -0.13 -0.04 2.56 2.40 1zwoA18 MET 118 HE3 0.07 0.03 -0.14 -0.04 2.10 2.01 1zwoA18 GLU 119 H -0.07 0.04 -0.30 -0.55 8.60 7.72 1zwoA18 GLU 119 HA -0.09 0.10 0.43 -0.75 4.29 3.98 1zwoA18 GLU 119 HB2 -0.07 -0.05 0.08 -0.04 2.09 2.01 1zwoA18 GLU 119 HB3 -0.11 0.05 0.07 -0.04 1.99 1.95 1zwoA18 GLU 119 HG2 -0.09 0.05 -0.08 -0.04 2.34 2.18 1zwoA18 GLU 119 HG3 -0.05 0.00 0.05 -0.04 2.34 2.31 1zwoA18 GLN 120 H -0.19 0.33 -0.17 -0.55 8.47 7.90 1zwoA18 GLN 120 HA -0.41 0.09 0.57 -0.75 4.36 3.86 1zwoA18 GLN 120 HB2 -0.25 -0.03 0.10 -0.04 2.15 1.93 1zwoA18 GLN 120 HB3 -0.42 -0.02 0.09 -0.04 2.02 1.63 1zwoA18 GLN 120 HG2 -0.57 -0.03 -0.05 -0.04 2.40 1.71 1zwoA18 GLN 120 HG3 -1.22 0.04 -0.12 -0.04 2.39 1.05 1zwoA18 GLN 120 HE21 -0.35 0.04 0.10 -0.04 6.97 6.72 1zwoA18 GLN 120 HE22 -0.17 -0.03 0.04 -0.04 7.69 7.49 1zwoA18 PHE 121 H -0.17 0.56 0.09 -0.55 8.34 8.27 1zwoA18 PHE 121 HA -0.44 0.18 0.78 -0.75 4.62 4.40 1zwoA18 PHE 121 HB2 -0.22 0.02 0.01 -0.04 3.15 2.92 1zwoA18 PHE 121 HB3 -0.66 -0.02 0.05 -0.04 3.06 2.39 1zwoA18 PHE 121 HD2 -0.71 0.03 -0.00 -0.04 7.28 6.56 1zwoA18 PHE 121 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 1zwoA18 PHE 121 HZ 0.10 -0.01 -0.14 -0.04 7.32 7.23 1zwoA18 HIS 122 H -0.43 0.27 -0.18 -0.55 8.41 7.52 1zwoA18 HIS 122 HA 0.01 0.13 0.38 -0.75 4.63 4.40 1zwoA18 HIS 122 HB2 0.03 0.12 0.14 -0.04 3.26 3.52 1zwoA18 HIS 122 HB3 0.02 -0.09 0.15 -0.04 3.20 3.23 1zwoA18 HIS 122 HD2 -0.03 0.03 -0.28 -0.04 6.97 6.65 1zwoA18 HIS 122 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.61 1zwoA18 LEU 123 H 0.06 0.11 -0.29 -0.55 8.37 7.71 1zwoA18 LEU 123 HA 0.10 0.14 0.85 -0.75 4.35 4.69 1zwoA18 LEU 123 HB2 0.08 -0.05 -0.12 -0.04 1.64 1.51 1zwoA18 LEU 123 HB3 0.09 0.08 -0.13 -0.04 1.64 1.64 1zwoA18 LEU 123 HG 0.15 0.16 -0.22 -0.04 1.64 1.68 1zwoA18 LEU 123 HD13 0.13 -0.02 -0.12 -0.04 0.93 0.88 1zwoA18 LEU 123 HD23 0.13 0.02 0.09 -0.04 0.89 1.09 1zwoA18 ARG 124 H 0.08 0.16 0.16 -0.55 8.46 8.30 1zwoA18 ARG 124 HA 0.05 0.11 0.68 -0.75 4.34 4.41 1zwoA18 ARG 124 HB2 0.06 -0.00 0.07 -0.04 1.90 1.99 1zwoA18 ARG 124 HB3 0.04 -0.00 0.06 -0.04 1.80 1.86 1zwoA18 ARG 124 HG2 0.04 0.00 -0.09 -0.04 1.67 1.58 1zwoA18 ARG 124 HG3 0.06 0.03 -0.05 -0.04 1.67 1.67 1zwoA18 ARG 124 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 1zwoA18 ARG 124 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.22 1zwoA18 GLU 125 H 0.09 0.08 0.07 -0.55 8.60 8.29 1zwoA18 GLU 125 HA 0.03 0.15 0.74 -0.75 4.29 4.46 1zwoA18 GLU 125 HB2 0.16 -0.07 -0.07 -0.04 2.09 2.07 1zwoA18 GLU 125 HB3 0.02 0.09 -0.03 -0.04 1.99 2.04 1zwoA18 GLU 125 HG2 0.02 0.10 -0.06 -0.04 2.34 2.36 1zwoA18 GLU 125 HG3 0.06 -0.14 -0.57 -0.04 2.34 1.65 1zwoA18 ILE 126 H 0.01 0.61 0.23 -0.55 8.25 8.55 1zwoA18 ILE 126 HA 0.17 0.17 0.86 -0.75 4.18 4.63 1zwoA18 ILE 126 HB 0.12 -0.00 -0.01 -0.04 1.89 1.96 1zwoA18 ILE 126 HG12 0.10 0.03 -0.15 -0.04 1.49 1.42 1zwoA18 ILE 126 HG13 0.08 -0.03 -0.60 -0.04 1.21 0.62 1zwoA18 ILE 126 HG23 0.26 0.01 -0.15 -0.04 0.93 1.01 1zwoA18 ILE 126 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.73 1zwoA18 HIS 127 H 0.26 0.49 0.13 -0.55 8.41 8.75 1zwoA18 HIS 127 HA -0.01 0.09 0.78 -0.75 4.63 4.75 1zwoA18 HIS 127 HB2 -0.01 0.08 -0.51 -0.04 3.26 2.78 1zwoA18 HIS 127 HB3 -0.06 -0.13 -0.12 -0.04 3.20 2.84 1zwoA18 HIS 127 HD2 0.03 0.07 -0.28 -0.04 6.97 6.75 1zwoA18 HIS 127 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1zwoA18 SER 128 H 0.11 0.36 0.10 -0.55 8.46 8.48 1zwoA18 SER 128 HA -0.32 0.11 0.34 -0.75 4.49 3.87 1zwoA18 SER 128 HB2 -0.44 -0.00 0.07 -0.04 3.95 3.53 1zwoA18 SER 128 HB3 -0.53 0.15 0.14 -0.04 3.93 3.64 1zwoA18 CYS 129 H -0.10 0.67 0.29 -0.55 8.50 8.82 1zwoA18 CYS 129 HA 0.35 0.08 0.68 -0.75 4.58 4.94 1zwoA18 CYS 129 HB2 0.28 0.02 -0.03 -0.04 2.97 3.21 1zwoA18 CYS 129 HB3 -0.09 -0.07 -0.15 -0.04 2.97 2.62 1zwoA18 LYS 130 H 0.18 0.53 0.25 -0.55 8.42 8.82 1zwoA18 LYS 130 HA 0.01 0.15 1.14 -0.75 4.32 4.87 1zwoA18 LYS 130 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 1zwoA18 LYS 130 HB3 -0.15 0.04 0.00 -0.04 1.79 1.64 1zwoA18 LYS 130 HG2 -0.30 0.02 -0.35 -0.04 1.46 0.79 1zwoA18 LYS 130 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.20 1zwoA18 LYS 130 HD2 -0.57 0.01 -0.09 -0.04 1.69 1.00 1zwoA18 LYS 130 HD3 -1.36 0.02 -0.13 -0.04 1.68 0.16 1zwoA18 LYS 130 HE2 0.03 -0.02 -0.08 -0.04 2.99 2.88 1zwoA18 LYS 130 HE3 -0.14 0.01 -0.07 -0.04 2.99 2.75 1zwoA18 VAL 131 H 0.09 0.56 0.31 -0.55 8.24 8.66 1zwoA18 VAL 131 HA -0.06 0.18 1.02 -0.75 4.13 4.51 1zwoA18 VAL 131 HB 0.25 0.05 0.18 -0.04 2.12 2.56 1zwoA18 VAL 131 HG13 0.13 -0.03 -0.25 -0.04 0.97 0.77 1zwoA18 VAL 131 HG23 0.11 -0.03 -0.17 -0.04 0.95 0.81 1zwoA18 VAL 132 H 0.03 0.48 0.10 -0.55 8.24 8.30 1zwoA18 VAL 132 HA 0.06 0.04 0.73 -0.75 4.13 4.20 1zwoA18 VAL 132 HB 0.00 0.00 0.10 -0.04 2.12 2.18 1zwoA18 VAL 132 HG13 0.00 -0.00 -0.00 -0.04 0.97 0.93 1zwoA18 VAL 132 HG23 -0.03 0.03 -0.47 -0.04 0.95 0.44 1zwoA18 GLU 133 H 0.17 0.24 -0.13 -0.55 8.60 8.34 1zwoA18 GLU 133 HA 0.10 -0.01 0.41 -0.75 4.29 4.03 1zwoA18 GLU 133 HB2 0.12 0.04 -0.31 -0.04 2.09 1.90 1zwoA18 GLU 133 HB3 0.19 -0.10 0.23 -0.04 1.99 2.26 1zwoA18 GLU 133 HG2 0.06 0.13 0.30 -0.04 2.34 2.79 1zwoA18 GLU 133 HG3 0.07 -0.02 0.10 -0.04 2.34 2.45 1zwoA18 GLY 134 H 0.10 0.11 0.08 -0.55 8.43 8.17 1zwoA18 GLY 134 HA2 0.05 0.16 0.38 -0.51 4.01 4.08 1zwoA18 GLY 134 HA3 0.06 0.06 0.47 -0.51 4.01 4.10 1zwoA18 THR 135 H -0.07 0.17 0.28 -0.55 8.28 8.11 1zwoA18 THR 135 HA 0.17 0.25 0.93 -0.75 4.39 4.99 1zwoA18 THR 135 HB 0.00 0.05 0.01 -0.04 4.32 4.35 1zwoA18 THR 135 HG23 0.04 0.01 0.01 -0.04 1.22 1.25 1zwoA18 TRP 136 H 0.31 0.62 0.28 -0.55 7.97 8.63 1zwoA18 TRP 136 HA 0.07 0.18 0.98 -0.75 4.62 5.10 1zwoA18 TRP 136 HB2 0.09 -0.01 -0.06 -0.04 3.23 3.21 1zwoA18 TRP 136 HB3 0.06 0.02 -0.16 -0.04 3.23 3.12 1zwoA18 TRP 136 HD1 0.07 0.03 -0.55 -0.04 7.22 6.73 1zwoA18 TRP 136 HE1 0.05 0.06 -0.27 -0.04 10.20 9.99 1zwoA18 TRP 136 HE3 0.18 0.00 -0.40 -0.04 7.59 7.33 1zwoA18 TRP 136 HZ2 0.07 0.25 -0.48 -0.04 7.44 7.23 1zwoA18 TRP 136 HZ3 0.39 0.03 -0.46 -0.04 7.13 7.04 1zwoA18 TRP 136 HH2 0.15 -0.04 -0.75 -0.04 7.19 6.51 1zwoA18 ILE 137 H 0.26 0.66 0.36 -0.55 8.25 8.98 1zwoA18 ILE 137 HA -0.06 0.32 1.13 -0.75 4.18 4.82 1zwoA18 ILE 137 HB 0.06 -0.07 0.05 -0.04 1.89 1.89 1zwoA18 ILE 137 HG12 -0.06 0.02 -0.18 -0.04 1.49 1.23 1zwoA18 ILE 137 HG13 -0.00 -0.05 -0.23 -0.04 1.21 0.89 1zwoA18 ILE 137 HG23 -0.56 0.03 -0.13 -0.04 0.93 0.23 1zwoA18 ILE 137 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.69 1zwoA18 PHE 138 H -0.32 0.50 0.35 -0.55 8.34 8.31 1zwoA18 PHE 138 HA 0.14 0.22 1.12 -0.75 4.62 5.34 1zwoA18 PHE 138 HB2 -0.20 0.02 0.02 -0.04 3.15 2.96 1zwoA18 PHE 138 HB3 -0.41 -0.04 -0.06 -0.04 3.06 2.51 1zwoA18 PHE 138 HD2 -0.49 0.04 -0.31 -0.04 7.28 6.49 1zwoA18 PHE 138 HE2 -0.37 0.05 -0.14 -0.04 7.38 6.87 1zwoA18 PHE 138 HZ -0.27 -0.02 -0.12 -0.04 7.32 6.87 1zwoA18 TYR 139 H 0.54 0.74 0.37 -0.55 8.29 9.39 1zwoA18 TYR 139 HA -0.08 0.34 0.96 -0.75 4.56 5.03 1zwoA18 TYR 139 HB2 0.13 -0.07 0.03 -0.04 3.06 3.11 1zwoA18 TYR 139 HB3 0.07 0.19 -0.13 -0.04 2.98 3.07 1zwoA18 TYR 139 HD2 0.15 0.15 -0.34 -0.04 7.15 7.07 1zwoA18 TYR 139 HE2 0.08 -0.02 -0.15 -0.04 6.85 6.72 1zwoA18 GLU 140 H 0.12 0.54 0.20 -0.55 8.60 8.92 1zwoA18 GLU 140 HA 0.20 0.04 0.50 -0.75 4.29 4.28 1zwoA18 GLU 140 HB2 0.12 0.06 0.18 -0.04 2.09 2.41 1zwoA18 GLU 140 HB3 0.08 -0.11 0.21 -0.04 1.99 2.12 1zwoA18 GLU 140 HG2 0.06 -0.01 -0.10 -0.04 2.34 2.25 1zwoA18 GLU 140 HG3 0.08 0.07 0.05 -0.04 2.34 2.50 1zwoA18 LEU 141 H 0.12 0.61 0.09 -0.55 8.37 8.65 1zwoA18 LEU 141 HA 0.03 0.17 0.88 -0.75 4.35 4.67 1zwoA18 LEU 141 HB2 0.04 0.02 -0.33 -0.04 1.64 1.33 1zwoA18 LEU 141 HB3 0.00 0.06 -0.06 -0.04 1.64 1.60 1zwoA18 LEU 141 HG 0.04 -0.03 -0.29 -0.04 1.64 1.32 1zwoA18 LEU 141 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 1zwoA18 LEU 141 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1zwoA18 PRO 142 HA -0.12 0.19 0.36 -0.51 4.44 4.37 1zwoA18 PRO 142 HB2 -0.12 0.03 -0.02 -0.04 2.28 2.13 1zwoA18 PRO 142 HB3 -0.09 -0.00 0.19 -0.04 2.02 2.08 1zwoA18 PRO 142 HG2 -0.05 0.04 0.05 -0.04 2.03 2.03 1zwoA18 PRO 142 HG3 -0.04 0.02 0.10 -0.04 2.03 2.08 1zwoA18 PRO 142 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 1zwoA18 PRO 142 HD3 -0.01 0.16 0.20 -0.04 3.65 3.97 1zwoA18 ASN 143 H -0.39 0.44 0.26 -0.55 8.53 8.30 1zwoA18 ASN 143 HA -0.84 -0.04 0.33 -0.75 4.76 3.46 1zwoA18 ASN 143 HB2 -0.17 0.20 0.03 -0.04 2.88 2.90 1zwoA18 ASN 143 HB3 -0.21 -0.02 0.13 -0.04 2.79 2.64 1zwoA18 ASN 143 HD21 -0.10 0.14 -0.36 -0.04 7.03 6.67 1zwoA18 ASN 143 HD22 -0.10 -0.02 -0.14 -0.04 7.74 7.43 1zwoA18 TYR 144 H -0.59 0.06 -0.24 -0.55 8.29 6.96 1zwoA18 TYR 144 HA -0.81 -0.03 0.18 -0.75 4.56 3.15 1zwoA18 TYR 144 HB2 -0.34 0.15 0.16 -0.04 3.06 2.99 1zwoA18 TYR 144 HB3 -1.21 -0.05 0.01 -0.04 2.98 1.70 1zwoA18 TYR 144 HD2 -0.34 0.07 -0.18 -0.04 7.15 6.65 1zwoA18 TYR 144 HE2 -0.10 0.06 -0.19 -0.04 6.85 6.58 1zwoA18 ARG 145 H -0.01 0.45 -0.18 -0.55 8.46 8.16 1zwoA18 ARG 145 HA 0.08 0.19 0.81 -0.75 4.34 4.66 1zwoA18 ARG 145 HB2 -0.00 -0.01 -0.12 -0.04 1.90 1.72 1zwoA18 ARG 145 HB3 0.02 -0.11 0.04 -0.04 1.80 1.71 1zwoA18 ARG 145 HG2 -0.06 0.13 -0.71 -0.04 1.67 0.98 1zwoA18 ARG 145 HG3 -0.04 -0.07 -0.12 -0.04 1.67 1.39 1zwoA18 ARG 145 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 1zwoA18 ARG 145 HD3 0.02 0.14 -0.03 -0.04 3.22 3.32 1zwoA18 GLY 146 H 0.08 0.14 0.13 -0.55 8.43 8.23 1zwoA18 GLY 146 HA2 0.07 0.02 0.34 -0.51 4.01 3.93 1zwoA18 GLY 146 HA3 0.07 0.04 0.69 -0.51 4.01 4.30 1zwoA18 ARG 147 H 0.02 0.06 0.20 -0.55 8.46 8.19 1zwoA18 ARG 147 HA -0.07 0.08 0.53 -0.75 4.34 4.13 1zwoA18 ARG 147 HB2 -0.11 -0.03 0.17 -0.04 1.90 1.89 1zwoA18 ARG 147 HB3 -0.07 -0.03 0.15 -0.04 1.80 1.80 1zwoA18 ARG 147 HG2 -0.22 0.10 -0.18 -0.04 1.67 1.32 1zwoA18 ARG 147 HG3 -0.33 -0.00 0.16 -0.04 1.67 1.46 1zwoA18 ARG 147 HD2 -0.24 -0.05 0.06 -0.04 3.22 2.95 1zwoA18 ARG 147 HD3 -0.10 -0.04 0.02 -0.04 3.22 3.06 1zwoA18 GLN 148 H -0.20 0.17 0.28 -0.55 8.47 8.17 1zwoA18 GLN 148 HA -0.61 0.35 1.02 -0.75 4.36 4.36 1zwoA18 GLN 148 HB2 -0.23 -0.05 -0.00 -0.04 2.15 1.82 1zwoA18 GLN 148 HB3 -0.58 -0.01 -0.02 -0.04 2.02 1.37 1zwoA18 GLN 148 HG2 0.09 0.10 -0.42 -0.04 2.40 2.13 1zwoA18 GLN 148 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.37 1zwoA18 GLN 148 HE21 0.01 -0.07 -0.03 -0.04 6.97 6.84 1zwoA18 GLN 148 HE22 0.21 0.00 -0.03 -0.04 7.69 7.83 1zwoA18 TYR 149 H -0.87 0.51 0.33 -0.55 8.29 7.71 1zwoA18 TYR 149 HA -0.34 0.15 0.87 -0.75 4.56 4.50 1zwoA18 TYR 149 HB2 -1.16 0.00 -0.12 -0.04 3.06 1.74 1zwoA18 TYR 149 HB3 -0.60 -0.07 -0.03 -0.04 2.98 2.24 1zwoA18 TYR 149 HD2 -0.10 -0.03 -0.04 -0.04 7.15 6.93 1zwoA18 TYR 149 HE2 0.12 -0.07 -0.01 -0.04 6.85 6.84 1zwoA18 LEU 150 H -0.64 0.19 0.11 -0.55 8.37 7.48 1zwoA18 LEU 150 HA -0.12 0.13 0.85 -0.75 4.35 4.46 1zwoA18 LEU 150 HB2 -0.18 -0.02 -0.02 -0.04 1.64 1.38 1zwoA18 LEU 150 HB3 -0.15 0.00 0.04 -0.04 1.64 1.49 1zwoA18 LEU 150 HG -0.07 -0.01 -0.10 -0.04 1.64 1.42 1zwoA18 LEU 150 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 1zwoA18 LEU 150 HD23 0.02 -0.00 -0.23 -0.04 0.89 0.63 1zwoA18 LEU 151 H 0.09 0.81 0.43 -0.55 8.37 9.15 1zwoA18 LEU 151 HA 0.31 0.11 0.84 -0.75 4.35 4.85 1zwoA18 LEU 151 HB2 0.35 -0.07 0.11 -0.04 1.64 1.98 1zwoA18 LEU 151 HB3 0.51 0.02 0.02 -0.04 1.64 2.15 1zwoA18 LEU 151 HG 0.10 0.08 -0.10 -0.04 1.64 1.67 1zwoA18 LEU 151 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 1zwoA18 LEU 151 HD23 0.04 0.00 -0.35 -0.04 0.89 0.54 1zwoA18 ASP 152 H 0.35 0.16 0.15 -0.55 8.40 8.52 1zwoA18 ASP 152 HA 0.16 0.14 0.82 -0.75 4.63 5.00 1zwoA18 ASP 152 HB2 0.10 0.02 -0.04 -0.04 2.71 2.75 1zwoA18 ASP 152 HB3 0.13 0.04 -0.06 -0.04 2.70 2.77 1zwoA18 LYS 153 H 0.10 0.08 0.08 -0.55 8.42 8.13 1zwoA18 LYS 153 HA 0.12 0.13 0.32 -0.75 4.32 4.14 1zwoA18 LYS 153 HB2 0.04 0.04 0.17 -0.04 1.87 2.08 1zwoA18 LYS 153 HB3 0.08 -0.10 0.09 -0.04 1.79 1.82 1zwoA18 LYS 153 HG2 0.06 -0.04 0.13 -0.04 1.46 1.56 1zwoA18 LYS 153 HG3 0.03 0.02 0.14 -0.04 1.46 1.61 1zwoA18 LYS 153 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1zwoA18 LYS 153 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 1zwoA18 LYS 153 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1zwoA18 LYS 153 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1zwoA18 LYS 154 H 0.10 0.41 0.62 -0.55 8.42 8.99 1zwoA18 LYS 154 HA -0.13 0.11 0.83 -0.75 4.32 4.38 1zwoA18 LYS 154 HB2 -0.26 0.02 -0.00 -0.04 1.87 1.58 1zwoA18 LYS 154 HB3 -0.54 -0.05 0.04 -0.04 1.79 1.19 1zwoA18 LYS 154 HG2 -0.07 0.05 -0.06 -0.04 1.46 1.35 1zwoA18 LYS 154 HG3 0.04 -0.13 -0.72 -0.04 1.46 0.61 1zwoA18 LYS 154 HD2 0.18 -0.04 -0.05 -0.04 1.69 1.74 1zwoA18 LYS 154 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 1zwoA18 LYS 154 HE2 0.05 -0.05 -0.08 -0.04 2.99 2.86 1zwoA18 LYS 154 HE3 0.07 0.01 -0.03 -0.04 2.99 3.01 1zwoA18 GLU 155 H -0.32 0.17 0.13 -0.55 8.60 8.04 1zwoA18 GLU 155 HA -0.17 0.14 1.00 -0.75 4.29 4.50 1zwoA18 GLU 155 HB2 -0.14 -0.02 0.18 -0.04 2.09 2.06 1zwoA18 GLU 155 HB3 -0.16 0.02 -0.02 -0.04 1.99 1.79 1zwoA18 GLU 155 HG2 -0.19 0.04 -0.14 -0.04 2.34 2.02 1zwoA18 GLU 155 HG3 -0.14 -0.04 -0.20 -0.04 2.34 1.92 1zwoA18 TYR 156 H -0.05 0.68 0.31 -0.55 8.29 8.68 1zwoA18 TYR 156 HA -0.22 0.09 0.86 -0.75 4.56 4.54 1zwoA18 TYR 156 HB2 -0.87 0.02 0.19 -0.04 3.06 2.36 1zwoA18 TYR 156 HB3 -0.92 0.04 -0.04 -0.04 2.98 2.01 1zwoA18 TYR 156 HD2 -0.19 0.05 -0.10 -0.04 7.15 6.86 1zwoA18 TYR 156 HE2 0.23 0.07 -0.01 -0.04 6.85 7.10 1zwoA18 ARG 157 H -0.14 0.19 0.20 -0.55 8.46 8.16 1zwoA18 ARG 157 HA -1.15 0.08 0.75 -0.75 4.34 3.26 1zwoA18 ARG 157 HB2 -0.50 -0.05 0.11 -0.04 1.90 1.41 1zwoA18 ARG 157 HB3 -0.34 0.06 0.03 -0.04 1.80 1.51 1zwoA18 ARG 157 HG2 -0.12 0.05 0.17 -0.04 1.67 1.73 1zwoA18 ARG 157 HG3 -0.18 -0.02 0.05 -0.04 1.67 1.48 1zwoA18 ARG 157 HD2 -0.13 -0.01 -0.01 -0.04 3.22 3.02 1zwoA18 ARG 157 HD3 -0.07 0.04 0.02 -0.04 3.22 3.16 1zwoA18 LYS 158 H -0.20 0.06 0.13 -0.55 8.42 7.85 1zwoA18 LYS 158 HA -0.16 0.30 0.99 -0.75 4.32 4.71 1zwoA18 LYS 158 HB2 -0.10 -0.05 0.09 -0.04 1.87 1.77 1zwoA18 LYS 158 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.69 1zwoA18 LYS 158 HG2 -0.09 0.06 0.07 -0.04 1.46 1.46 1zwoA18 LYS 158 HG3 -0.15 -0.05 -0.29 -0.04 1.46 0.92 1zwoA18 LYS 158 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1zwoA18 LYS 158 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 1zwoA18 LYS 158 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 1zwoA18 LYS 158 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.90 1zwoA18 PRO 159 HA -0.04 0.14 0.29 -0.51 4.44 4.32 1zwoA18 PRO 159 HB2 -0.07 0.06 -0.24 -0.04 2.28 1.99 1zwoA18 PRO 159 HB3 -0.14 0.16 0.07 -0.04 2.02 2.06 1zwoA18 PRO 159 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 1zwoA18 PRO 159 HG3 -0.24 0.07 0.11 -0.04 2.03 1.93 1zwoA18 PRO 159 HD2 -0.05 0.03 0.28 -0.04 3.68 3.89 1zwoA18 PRO 159 HD3 -0.06 0.34 0.31 -0.04 3.65 4.20 1zwoA18 VAL 160 H -0.04 0.14 -0.12 -0.55 8.24 7.67 1zwoA18 VAL 160 HA 0.00 0.37 0.41 -0.75 4.13 4.15 1zwoA18 VAL 160 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 1zwoA18 VAL 160 HG13 0.01 0.02 -0.01 -0.04 0.97 0.94 1zwoA18 VAL 160 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1zwoA18 ASP 161 H -0.05 0.18 -0.80 -0.55 8.40 7.18 1zwoA18 ASP 161 HA 0.06 0.06 0.39 -0.75 4.63 4.39 1zwoA18 ASP 161 HB2 -0.05 -0.16 0.17 -0.04 2.71 2.63 1zwoA18 ASP 161 HB3 -0.07 0.16 0.10 -0.04 2.70 2.84 1zwoA18 TRP 162 H 0.08 0.57 -0.53 -0.55 7.97 7.55 1zwoA18 TRP 162 HA -0.09 0.12 0.63 -0.75 4.62 4.52 1zwoA18 TRP 162 HB2 -0.22 0.19 0.09 -0.04 3.23 3.25 1zwoA18 TRP 162 HB3 -0.21 -0.04 0.04 -0.04 3.23 2.98 1zwoA18 TRP 162 HD1 -0.53 0.05 -0.02 -0.04 7.22 6.67 1zwoA18 TRP 162 HE1 -0.80 -0.03 -0.09 -0.04 10.20 9.23 1zwoA18 TRP 162 HE3 -0.32 0.05 -0.12 -0.04 7.59 7.17 1zwoA18 TRP 162 HZ2 -0.07 -0.03 -0.17 -0.04 7.44 7.13 1zwoA18 TRP 162 HZ3 -0.21 0.06 -0.27 -0.04 7.13 6.67 1zwoA18 TRP 162 HH2 -0.10 -0.01 -0.24 -0.04 7.19 6.80 1zwoA18 GLY 163 H 0.08 0.54 -0.43 -0.55 8.43 8.08 1zwoA18 GLY 163 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1zwoA18 GLY 163 HA3 -0.06 0.07 0.46 -0.51 4.01 3.98 1zwoA18 ALA 164 H -0.01 0.09 -0.39 -0.55 8.40 7.54 1zwoA18 ALA 164 HA -0.06 0.11 0.72 -0.75 4.34 4.36 1zwoA18 ALA 164 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1zwoA18 ALA 165 H -0.02 0.17 0.14 -0.55 8.40 8.15 1zwoA18 ALA 165 HA -0.01 0.11 0.53 -0.75 4.34 4.22 1zwoA18 ALA 165 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1zwoA18 SER 166 H -0.03 0.13 -0.22 -0.55 8.46 7.79 1zwoA18 SER 166 HA -0.04 0.21 0.71 -0.75 4.49 4.61 1zwoA18 SER 166 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 1zwoA18 SER 166 HB3 -0.01 0.01 -0.21 -0.04 3.93 3.68 1zwoA18 PRO 167 HA -0.14 0.13 0.42 -0.51 4.44 4.34 1zwoA18 PRO 167 HB2 -0.48 -0.03 0.07 -0.04 2.28 1.79 1zwoA18 PRO 167 HB3 -0.66 0.01 0.10 -0.04 2.02 1.44 1zwoA18 PRO 167 HG2 -0.12 0.03 -0.04 -0.04 2.03 1.85 1zwoA18 PRO 167 HG3 -0.30 0.03 0.04 -0.04 2.03 1.75 1zwoA18 PRO 167 HD2 -0.06 0.10 0.15 -0.04 3.68 3.83 1zwoA18 PRO 167 HD3 -0.09 0.14 0.13 -0.04 3.65 3.79 1zwoA18 ALA 168 H -0.07 0.03 -0.95 -0.55 8.40 6.86 1zwoA18 ALA 168 HA -0.03 0.11 0.66 -0.75 4.34 4.32 1zwoA18 ALA 168 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1zwoA18 ILE 169 H -0.04 0.29 0.19 -0.55 8.25 8.14 1zwoA18 ILE 169 HA -0.04 0.13 0.66 -0.75 4.18 4.18 1zwoA18 ILE 169 HB -0.11 -0.04 -0.04 -0.04 1.89 1.65 1zwoA18 ILE 169 HG12 -0.92 0.17 -0.27 -0.04 1.49 0.43 1zwoA18 ILE 169 HG13 -0.30 -0.01 -0.81 -0.04 1.21 0.05 1zwoA18 ILE 169 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 1zwoA18 ILE 169 HD13 -0.89 -0.02 -0.18 -0.04 0.88 -0.25 1zwoA18 GLN 170 H 0.12 0.49 0.21 -0.55 8.47 8.74 1zwoA18 GLN 170 HA 0.03 0.09 0.88 -0.75 4.36 4.60 1zwoA18 GLN 170 HB2 0.05 0.06 -0.48 -0.04 2.15 1.74 1zwoA18 GLN 170 HB3 -0.00 -0.16 0.03 -0.04 2.02 1.85 1zwoA18 GLN 170 HG2 0.04 -0.03 -0.23 -0.04 2.40 2.14 1zwoA18 GLN 170 HG3 0.02 0.03 0.11 -0.04 2.39 2.52 1zwoA18 GLN 170 HE21 0.02 0.00 -0.13 -0.04 6.97 6.82 1zwoA18 GLN 170 HE22 0.02 -0.01 0.07 -0.04 7.69 7.73 1zwoA18 SER 171 H 0.21 0.40 0.20 -0.55 8.46 8.72 1zwoA18 SER 171 HA -0.13 0.07 0.51 -0.75 4.49 4.18 1zwoA18 SER 171 HB2 -0.09 0.10 0.27 -0.04 3.95 4.19 1zwoA18 SER 171 HB3 -0.08 0.03 -0.32 -0.04 3.93 3.51 1zwoA18 PHE 172 H -0.21 0.53 0.31 -0.55 8.34 8.42 1zwoA18 PHE 172 HA 0.55 0.23 0.85 -0.75 4.62 5.50 1zwoA18 PHE 172 HB2 0.41 0.03 -0.01 -0.04 3.15 3.55 1zwoA18 PHE 172 HB3 0.23 0.02 -0.08 -0.04 3.06 3.19 1zwoA18 PHE 172 HD2 0.32 -0.00 -0.35 -0.04 7.28 7.21 1zwoA18 PHE 172 HE2 0.11 0.13 -0.15 -0.04 7.38 7.43 1zwoA18 PHE 172 HZ 0.11 0.01 -0.16 -0.04 7.32 7.24 1zwoA18 ARG 173 H 0.59 0.64 0.34 -0.55 8.46 9.48 1zwoA18 ARG 173 HA 0.26 0.03 0.81 -0.75 4.34 4.67 1zwoA18 ARG 173 HB2 0.11 0.01 -0.04 -0.04 1.90 1.93 1zwoA18 ARG 173 HB3 -0.13 0.07 -0.01 -0.04 1.80 1.68 1zwoA18 ARG 173 HG2 -0.41 -0.04 -0.03 -0.04 1.67 1.16 1zwoA18 ARG 173 HG3 -0.20 -0.01 -0.64 -0.04 1.67 0.78 1zwoA18 ARG 173 HD2 -2.79 0.00 -0.13 -0.04 3.22 0.26 1zwoA18 ARG 173 HD3 -1.21 0.02 -0.16 -0.04 3.22 1.82 1zwoA18 ARG 174 H -0.30 0.09 0.12 -0.55 8.46 7.81 1zwoA18 ARG 174 HA -1.13 0.23 0.79 -0.75 4.34 3.48 1zwoA18 ARG 174 HB2 -0.90 0.05 0.02 -0.04 1.90 1.03 1zwoA18 ARG 174 HB3 -2.00 0.04 -0.04 -0.04 1.80 -0.24 1zwoA18 ARG 174 HG2 -0.33 -0.10 0.14 -0.04 1.67 1.34 1zwoA18 ARG 174 HG3 -0.31 -0.04 -0.15 -0.04 1.67 1.13 1zwoA18 ARG 174 HD2 -0.22 -0.01 0.00 -0.04 3.22 2.96 1zwoA18 ARG 174 HD3 -0.17 0.09 0.01 -0.04 3.22 3.10 1zwoA18 ILE 175 H -0.39 0.64 0.28 -0.55 8.25 8.23 1zwoA18 ILE 175 HA -0.13 0.12 0.70 -0.75 4.18 4.12 1zwoA18 ILE 175 HB -0.10 -0.07 0.08 -0.04 1.89 1.76 1zwoA18 ILE 175 HG12 -0.06 0.05 -0.20 -0.04 1.49 1.24 1zwoA18 ILE 175 HG13 -0.10 0.06 -0.24 -0.04 1.21 0.89 1zwoA18 ILE 175 HG23 -0.05 -0.00 -0.15 -0.04 0.93 0.69 1zwoA18 ILE 175 HD13 -0.04 0.00 -0.17 -0.04 0.88 0.64 1zwoA18 VAL 176 H -0.09 0.27 0.17 -0.55 8.24 8.04 1zwoA18 VAL 176 HA -0.07 0.17 0.80 -0.75 4.13 4.27 1zwoA18 VAL 176 HB -0.10 0.12 -0.17 -0.04 2.12 1.93 1zwoA18 VAL 176 HG13 -0.06 -0.01 -0.02 -0.04 0.97 0.84 1zwoA18 VAL 176 HG23 -0.04 -0.04 -0.04 -0.04 0.95 0.78 1zwoA18 GLU 177 H -0.03 0.28 0.01 -0.55 8.60 8.31 1zwoA18 GLU 177 HA -0.02 0.09 0.19 -0.75 4.29 3.80 1zwoA18 GLU 177 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 1zwoA18 GLU 177 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 1zwoA18 GLU 177 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1zwoA18 GLU 177 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34