============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 5 1.000 15.006 -0.765 14.537 -99.200 -91.000 PHE 7 1.000 14.823 -6.203 17.000 -99.200 -91.000 PHE 10 1.000 10.395 -9.204 18.053 -99.200 -91.000 HIS 11 0.900 16.971 -14.549 19.246 -99.200 -91.000 TRP 43 1.040 -9.900 -8.665 33.183 -99.200 -91.000 TRP6 43 1.020 -11.935 -7.734 33.892 -99.200 -91.000 TYR 51 0.840 16.832 0.388 17.961 -99.200 -91.000 TRP 58 1.040 12.147 17.378 13.577 -99.200 -91.000 TRP6 58 1.020 12.645 19.657 13.959 -99.200 -91.000 PHE 68 1.000 8.688 6.645 9.366 -99.200 -91.000 PHE 72 1.000 4.038 -3.502 12.322 -99.200 -91.000 PHE 74 1.000 -1.337 -7.256 13.029 -99.200 -91.000 PHE 80 1.000 -11.862 -15.887 26.374 -99.200 -91.000 HIS 84 0.900 -17.779 -5.979 24.231 -99.200 -91.000 PHE 91 1.000 5.950 2.142 14.002 -99.200 -91.000 PHE 92 1.000 4.712 4.043 21.017 -99.200 -91.000 TYR 106 0.840 -7.971 7.021 26.355 -99.200 -91.000 PHE 107 1.000 -5.608 1.773 20.484 -99.200 -91.000 TYR 110 0.840 -5.471 10.741 24.025 -99.200 -91.000 TYR 116 0.840 2.801 10.750 25.195 -99.200 -91.000 PHE 118 1.000 -0.698 9.713 20.379 -99.200 -91.000 PHE 123 1.000 -2.278 -2.240 12.078 -99.200 -91.000 PHE 126 1.000 -14.834 -2.001 23.229 -99.200 -91.000 TRP 130 1.040 -12.407 6.854 20.418 -99.200 -91.000 TRP6 130 1.020 -12.386 6.598 22.760 -99.200 -91.000 HIS 136 0.900 -11.684 1.504 13.333 -99.200 -91.000 PHE 152 1.000 -8.000 -4.833 10.521 -99.200 -91.000 TYR 166 0.840 6.839 11.254 6.833 -99.200 -91.000 HIS 174 0.900 3.748 5.625 1.267 -99.200 -91.000 PHE 179 1.000 -5.265 -9.643 8.163 -99.200 -91.000 TYR 186 0.840 -8.390 -5.359 4.362 -99.200 -91.000 PHE 206 1.000 5.940 -2.994 16.956 -99.200 -91.000 HIS 224 0.900 -3.894 -7.027 21.718 -99.200 -91.000 TRP 229 1.040 9.806 -2.974 14.184 -99.200 -91.000 TRP6 229 1.020 10.520 -2.018 16.225 -99.200 -91.000 PHE 231 1.000 12.223 3.142 11.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbfA1 LYS 1 HA 0.02 -0.10 0.23 -0.75 4.32 3.73 1wbfA1 THR 2 H 0.02 0.13 0.07 -0.55 8.28 7.96 1wbfA1 THR 2 HA 0.03 0.44 1.24 -0.75 4.39 5.34 1wbfA1 THR 2 HB 0.00 -0.06 0.19 -0.04 4.32 4.41 1wbfA1 THR 2 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.06 1wbfA1 ILE 3 H 0.06 0.34 0.22 -0.55 8.25 8.33 1wbfA1 ILE 3 HA 0.05 0.13 0.89 -0.75 4.18 4.50 1wbfA1 ILE 3 HB 0.10 -0.01 0.06 -0.04 1.89 2.01 1wbfA1 ILE 3 HG12 0.15 0.02 -0.11 -0.04 1.49 1.50 1wbfA1 ILE 3 HG13 0.13 0.00 0.10 -0.04 1.21 1.40 1wbfA1 ILE 3 HG23 0.19 0.00 -0.03 -0.04 0.93 1.05 1wbfA1 ILE 3 HD13 0.22 -0.00 -0.06 -0.04 0.88 0.99 1wbfA1 SER 4 H 0.03 0.27 0.27 -0.55 8.46 8.48 1wbfA1 SER 4 HA -0.21 0.37 0.82 -0.75 4.49 4.71 1wbfA1 SER 4 HB2 -0.06 -0.04 0.04 -0.04 3.95 3.84 1wbfA1 SER 4 HB3 -0.14 -0.02 0.12 -0.04 3.93 3.85 1wbfA1 PHE 5 H -0.56 0.55 0.42 -0.55 8.34 8.20 1wbfA1 PHE 5 HA -0.27 0.07 0.56 -0.75 4.62 4.24 1wbfA1 PHE 5 HB2 -0.56 -0.01 0.12 -0.04 3.15 2.65 1wbfA1 PHE 5 HB3 -0.39 0.14 0.07 -0.04 3.06 2.84 1wbfA1 PHE 5 HD2 -0.76 0.04 -0.30 -0.04 7.28 6.23 1wbfA1 PHE 5 HE2 -1.66 0.02 -0.18 -0.04 7.38 5.53 1wbfA1 PHE 5 HZ -1.01 0.01 -0.10 -0.04 7.32 6.18 1wbfA1 ASN 6 H -0.28 0.26 0.22 -0.55 8.53 8.19 1wbfA1 ASN 6 HA -0.18 0.22 1.01 -0.75 4.76 5.05 1wbfA1 ASN 6 HB2 -0.14 0.04 -0.15 -0.04 2.88 2.58 1wbfA1 ASN 6 HB3 -0.12 -0.02 0.06 -0.04 2.79 2.67 1wbfA1 ASN 6 HD21 -0.02 0.00 -0.11 -0.04 7.03 6.86 1wbfA1 ASN 6 HD22 -0.05 -0.01 -0.07 -0.04 7.74 7.58 1wbfA1 PHE 7 H 0.11 0.57 0.17 -0.55 8.34 8.63 1wbfA1 PHE 7 HA -0.04 0.16 0.92 -0.75 4.62 4.90 1wbfA1 PHE 7 HB2 -0.08 -0.09 0.22 -0.04 3.15 3.16 1wbfA1 PHE 7 HB3 -0.51 0.05 -0.07 -0.04 3.06 2.50 1wbfA1 PHE 7 HD2 0.23 0.10 0.00 -0.04 7.28 7.57 1wbfA1 PHE 7 HE2 -0.03 -0.03 -0.09 -0.04 7.38 7.18 1wbfA1 PHE 7 HZ 0.11 0.04 -0.14 -0.04 7.32 7.29 1wbfA1 ASN 8 H 0.02 0.21 0.11 -0.55 8.53 8.32 1wbfA1 ASN 8 HA 0.00 0.06 0.65 -0.75 4.76 4.72 1wbfA1 ASN 8 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 1wbfA1 ASN 8 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 1wbfA1 ASN 8 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.94 1wbfA1 ASN 8 HD22 0.01 0.03 0.03 -0.04 7.74 7.78 1wbfA1 GLN 9 H -0.13 0.15 -0.00 -0.55 8.47 7.95 1wbfA1 GLN 9 HA -0.26 0.39 0.52 -0.75 4.36 4.25 1wbfA1 GLN 9 HB2 -0.12 0.14 0.21 -0.04 2.15 2.34 1wbfA1 GLN 9 HB3 -0.07 0.11 0.14 -0.04 2.02 2.15 1wbfA1 GLN 9 HG2 -0.06 -0.15 -0.17 -0.04 2.40 1.98 1wbfA1 GLN 9 HG3 -0.35 -0.02 -0.18 -0.04 2.39 1.81 1wbfA1 GLN 9 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 1wbfA1 GLN 9 HE22 0.08 -0.05 -0.07 -0.04 7.69 7.61 1wbfA1 PHE 10 H -0.01 0.51 0.22 -0.55 8.34 8.50 1wbfA1 PHE 10 HA -0.03 0.08 0.76 -0.75 4.62 4.67 1wbfA1 PHE 10 HB2 -0.06 -0.02 -0.16 -0.04 3.15 2.87 1wbfA1 PHE 10 HB3 -0.08 -0.01 0.02 -0.04 3.06 2.96 1wbfA1 PHE 10 HD2 -0.23 0.06 -0.04 -0.04 7.28 7.03 1wbfA1 PHE 10 HE2 -0.07 -0.02 -0.46 -0.04 7.38 6.79 1wbfA1 PHE 10 HZ 0.23 -0.01 -0.35 -0.04 7.32 7.15 1wbfA1 HIS 11 H 0.22 0.15 0.19 -0.55 8.41 8.42 1wbfA1 HIS 11 HA 0.10 0.20 0.74 -0.75 4.63 4.91 1wbfA1 HIS 11 HB2 0.11 -0.07 0.03 -0.04 3.26 3.29 1wbfA1 HIS 11 HB3 0.07 0.07 0.08 -0.04 3.20 3.38 1wbfA1 HIS 11 HD2 0.06 0.00 0.03 -0.04 6.97 7.02 1wbfA1 HIS 11 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 1wbfA1 GLN 12 H 0.16 0.16 0.11 -0.55 8.47 8.36 1wbfA1 GLN 12 HA 0.07 0.06 0.61 -0.75 4.36 4.35 1wbfA1 GLN 12 HB2 0.07 0.01 0.11 -0.04 2.15 2.29 1wbfA1 GLN 12 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 1wbfA1 GLN 12 HG2 0.05 0.12 -0.07 -0.04 2.40 2.46 1wbfA1 GLN 12 HG3 0.08 -0.02 -0.07 -0.04 2.39 2.34 1wbfA1 GLN 12 HE21 0.04 -0.07 -0.05 -0.04 6.97 6.85 1wbfA1 GLN 12 HE22 0.04 0.02 -0.68 -0.04 7.69 7.03 1wbfA1 ASN 13 H 0.05 0.16 0.18 -0.55 8.53 8.37 1wbfA1 ASN 13 HA 0.04 0.06 0.31 -0.75 4.76 4.41 1wbfA1 GLU 14 H 0.10 0.17 -0.37 -0.55 8.60 7.95 1wbfA1 GLU 14 HA 0.13 -0.03 0.33 -0.75 4.29 3.97 1wbfA1 GLU 14 HB2 0.17 0.18 0.12 -0.04 2.09 2.52 1wbfA1 GLU 14 HB3 0.09 -0.00 0.10 -0.04 1.99 2.14 1wbfA1 GLU 14 HG2 0.13 0.02 -0.05 -0.04 2.34 2.40 1wbfA1 GLU 14 HG3 0.25 -0.15 -0.12 -0.04 2.34 2.27 1wbfA1 GLU 15 H 0.09 0.08 0.25 -0.55 8.60 8.47 1wbfA1 GLU 15 HA 0.02 0.18 0.51 -0.75 4.29 4.25 1wbfA1 GLU 15 HB2 0.04 -0.08 0.16 -0.04 2.09 2.17 1wbfA1 GLU 15 HB3 0.01 0.03 0.05 -0.04 1.99 2.03 1wbfA1 GLU 15 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 1wbfA1 GLU 15 HG3 0.04 0.04 0.16 -0.04 2.34 2.53 1wbfA1 GLN 16 H 0.13 0.03 -0.02 -0.55 8.47 8.06 1wbfA1 GLN 16 HA -0.11 0.15 0.61 -0.75 4.36 4.25 1wbfA1 GLN 16 HB2 0.38 -0.02 0.05 -0.04 2.15 2.53 1wbfA1 GLN 16 HB3 0.26 -0.01 0.19 -0.04 2.02 2.41 1wbfA1 GLN 16 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 1wbfA1 GLN 16 HG3 0.09 -0.06 0.06 -0.04 2.39 2.43 1wbfA1 GLN 16 HE21 0.10 0.02 0.08 -0.04 6.97 7.14 1wbfA1 GLN 16 HE22 0.15 0.02 0.05 -0.04 7.69 7.87 1wbfA1 LEU 17 H 0.05 0.32 -0.61 -0.55 8.37 7.58 1wbfA1 LEU 17 HA 0.06 0.30 1.08 -0.75 4.35 5.04 1wbfA1 LEU 17 HB2 0.03 -0.05 -0.07 -0.04 1.64 1.51 1wbfA1 LEU 17 HB3 -0.01 -0.01 -0.20 -0.04 1.64 1.39 1wbfA1 LEU 17 HG -0.22 -0.07 -0.20 -0.04 1.64 1.11 1wbfA1 LEU 17 HD13 -0.16 -0.01 -0.14 -0.04 0.93 0.57 1wbfA1 LEU 17 HD23 0.26 0.04 -0.13 -0.04 0.89 1.02 1wbfA1 LYS 18 H 0.02 0.52 0.21 -0.55 8.42 8.61 1wbfA1 LYS 18 HA -0.01 0.17 0.93 -0.75 4.32 4.65 1wbfA1 LYS 18 HB2 -0.01 0.03 0.01 -0.04 1.87 1.86 1wbfA1 LYS 18 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1wbfA1 LYS 18 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1wbfA1 LYS 18 HG3 -0.06 -0.02 -0.20 -0.04 1.46 1.13 1wbfA1 LYS 18 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1wbfA1 LYS 18 HD3 -0.04 0.01 -0.09 -0.04 1.68 1.52 1wbfA1 LYS 18 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1wbfA1 LYS 18 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 1wbfA1 LEU 19 H -0.01 0.16 0.11 -0.55 8.37 8.08 1wbfA1 LEU 19 HA -0.02 0.19 0.92 -0.75 4.35 4.69 1wbfA1 LEU 19 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.63 1wbfA1 LEU 19 HB3 -0.02 0.22 -0.06 -0.04 1.64 1.73 1wbfA1 LEU 19 HG -0.06 -0.01 -0.28 -0.04 1.64 1.25 1wbfA1 LEU 19 HD13 -0.06 -0.02 -0.26 -0.04 0.93 0.55 1wbfA1 LEU 19 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 1wbfA1 GLN 20 H -0.01 0.58 0.39 -0.55 8.47 8.89 1wbfA1 GLN 20 HA -0.01 0.15 0.88 -0.75 4.36 4.63 1wbfA1 GLN 20 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 1wbfA1 GLN 20 HB3 -0.01 -0.05 -0.00 -0.04 2.02 1.92 1wbfA1 GLN 20 HG2 -0.01 0.07 -0.15 -0.04 2.40 2.27 1wbfA1 GLN 20 HG3 0.01 0.04 -0.49 -0.04 2.39 1.91 1wbfA1 GLN 20 HE21 -0.00 0.19 -0.04 -0.04 6.97 7.08 1wbfA1 GLN 20 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.52 1wbfA1 ARG 21 H -0.01 0.13 0.17 -0.55 8.46 8.20 1wbfA1 ARG 21 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1wbfA1 ARG 21 HB2 -0.01 0.06 0.14 -0.04 1.90 2.06 1wbfA1 ARG 21 HB3 -0.01 0.09 0.45 -0.04 1.80 2.29 1wbfA1 ARG 21 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.52 1wbfA1 ARG 21 HG3 -0.02 0.03 -0.05 -0.04 1.67 1.58 1wbfA1 ARG 21 HD2 -0.02 -0.02 0.10 -0.04 3.22 3.25 1wbfA1 ARG 21 HD3 -0.02 0.02 0.03 -0.04 3.22 3.21 1wbfA1 ASP 22 H -0.01 0.49 0.52 -0.55 8.40 8.86 1wbfA1 ASP 22 HA 0.00 0.09 0.52 -0.75 4.63 4.49 1wbfA1 ASP 22 HB2 0.01 0.07 0.09 -0.04 2.71 2.83 1wbfA1 ASP 22 HB3 0.02 -0.09 0.00 -0.04 2.70 2.59 1wbfA1 ALA 23 H -0.01 0.13 -0.06 -0.55 8.40 7.92 1wbfA1 ALA 23 HA -0.02 0.22 0.41 -0.75 4.34 4.20 1wbfA1 ALA 23 HB3 -0.03 -0.07 0.08 -0.04 1.41 1.35 1wbfA1 ARG 24 H -0.04 0.60 0.32 -0.55 8.46 8.79 1wbfA1 ARG 24 HA -0.02 0.06 0.57 -0.75 4.34 4.20 1wbfA1 ARG 24 HB2 -0.00 -0.07 0.07 -0.04 1.90 1.86 1wbfA1 ARG 24 HB3 -0.00 0.18 -0.18 -0.04 1.80 1.75 1wbfA1 ARG 24 HG2 -0.00 0.13 -0.03 -0.04 1.67 1.73 1wbfA1 ARG 24 HG3 -0.01 -0.13 -0.36 -0.04 1.67 1.14 1wbfA1 ARG 24 HD2 0.01 0.05 -0.05 -0.04 3.22 3.18 1wbfA1 ARG 24 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.10 1wbfA1 ILE 25 H -0.01 0.17 0.13 -0.55 8.25 8.00 1wbfA1 ILE 25 HA -0.03 0.18 0.94 -0.75 4.18 4.51 1wbfA1 ILE 25 HB 0.03 -0.08 0.04 -0.04 1.89 1.84 1wbfA1 ILE 25 HG12 -0.09 0.00 -0.16 -0.04 1.49 1.20 1wbfA1 ILE 25 HG13 -0.07 -0.07 -0.31 -0.04 1.21 0.72 1wbfA1 ILE 25 HG23 0.07 0.05 -0.44 -0.04 0.93 0.57 1wbfA1 ILE 25 HD13 0.01 0.07 -0.01 -0.04 0.88 0.91 1wbfA1 SER 26 H 0.01 0.59 0.26 -0.55 8.46 8.78 1wbfA1 SER 26 HA 0.02 0.15 0.66 -0.75 4.49 4.57 1wbfA1 SER 26 HB2 0.02 -0.00 0.16 -0.04 3.95 4.08 1wbfA1 SER 26 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 1wbfA1 SER 27 H 0.03 0.17 0.18 -0.55 8.46 8.29 1wbfA1 SER 27 HA 0.05 0.12 0.39 -0.75 4.49 4.29 1wbfA1 SER 27 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 1wbfA1 SER 27 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 1wbfA1 ASN 28 H 0.03 -0.01 -0.25 -0.55 8.53 7.76 1wbfA1 ASN 28 HA 0.03 0.16 0.46 -0.75 4.76 4.66 1wbfA1 SER 29 H 0.04 0.37 -0.58 -0.55 8.46 7.75 1wbfA1 VAL 30 H 0.06 -0.05 -0.17 -0.55 8.24 7.53 1wbfA1 VAL 30 HA 0.16 0.31 0.92 -0.75 4.13 4.76 1wbfA1 VAL 30 HB 0.04 -0.14 -0.01 -0.04 2.12 1.97 1wbfA1 VAL 30 HG13 0.03 0.00 -0.32 -0.04 0.97 0.64 1wbfA1 VAL 30 HG23 0.06 0.04 -0.15 -0.04 0.95 0.86 1wbfA1 LEU 31 H 0.03 0.62 0.26 -0.55 8.37 8.74 1wbfA1 LEU 31 HA -0.16 0.13 0.75 -0.75 4.35 4.31 1wbfA1 LEU 31 HB2 -1.05 -0.01 0.01 -0.04 1.64 0.55 1wbfA1 LEU 31 HB3 -0.52 -0.01 0.23 -0.04 1.64 1.29 1wbfA1 LEU 31 HG -0.33 -0.02 -0.27 -0.04 1.64 0.98 1wbfA1 LEU 31 HD13 -0.30 0.03 -0.20 -0.04 0.93 0.43 1wbfA1 LEU 31 HD23 -0.75 -0.01 -0.12 -0.04 0.89 -0.03 1wbfA1 GLU 32 H -0.06 0.60 0.31 -0.55 8.60 8.90 1wbfA1 GLU 32 HA -0.02 0.05 0.86 -0.75 4.29 4.42 1wbfA1 GLU 32 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 1wbfA1 GLU 32 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 1wbfA1 GLU 32 HG2 0.00 -0.04 -0.14 -0.04 2.34 2.12 1wbfA1 GLU 32 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.27 1wbfA1 LEU 33 H -0.02 0.48 0.18 -0.55 8.37 8.45 1wbfA1 LEU 33 HA -0.05 0.01 0.36 -0.75 4.35 3.92 1wbfA1 LEU 33 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1wbfA1 LEU 33 HB3 -0.02 0.05 -0.11 -0.04 1.64 1.52 1wbfA1 LEU 33 HG -0.14 0.03 -0.05 -0.04 1.64 1.43 1wbfA1 LEU 33 HD13 -0.15 -0.00 -0.19 -0.04 0.93 0.55 1wbfA1 LEU 33 HD23 -0.11 -0.00 -0.24 -0.04 0.89 0.50 1wbfA1 THR 34 H 0.07 0.03 -0.13 -0.55 8.28 7.70 1wbfA1 THR 34 HA 0.04 0.18 0.62 -0.75 4.39 4.48 1wbfA1 THR 34 HB 0.12 0.04 -0.01 -0.04 4.32 4.43 1wbfA1 THR 34 HG23 0.06 -0.03 -0.48 -0.04 1.22 0.74 1wbfA1 LYS 35 H 0.06 0.11 0.05 -0.55 8.42 8.09 1wbfA1 LYS 35 HA 0.04 0.17 0.60 -0.75 4.32 4.37 1wbfA1 LYS 35 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 1wbfA1 LYS 35 HB3 0.06 -0.01 -0.14 -0.04 1.79 1.66 1wbfA1 LYS 35 HG2 0.03 0.10 -0.03 -0.04 1.46 1.52 1wbfA1 LYS 35 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 1wbfA1 LYS 35 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.57 1wbfA1 LYS 35 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1wbfA1 LYS 35 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1wbfA1 LYS 35 HE3 0.04 0.03 0.00 -0.04 2.99 3.03 1wbfA1 VAL 36 H 0.03 0.29 0.10 -0.55 8.24 8.11 1wbfA1 VAL 36 HA 0.04 0.24 0.70 -0.75 4.13 4.37 1wbfA1 VAL 36 HB 0.02 -0.09 -0.26 -0.04 2.12 1.74 1wbfA1 VAL 36 HG13 0.01 0.01 -0.29 -0.04 0.97 0.67 1wbfA1 VAL 36 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 1wbfA1 VAL 37 H 0.04 0.64 0.06 -0.55 8.24 8.43 1wbfA1 VAL 37 HA 0.03 0.14 0.97 -0.75 4.13 4.51 1wbfA1 VAL 37 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 1wbfA1 VAL 37 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.90 1wbfA1 VAL 37 HG23 0.04 0.01 0.05 -0.04 0.95 1.02 1wbfA1 ASN 38 H 0.02 0.18 0.05 -0.55 8.53 8.23 1wbfA1 ASN 38 HA 0.01 0.01 0.34 -0.75 4.76 4.36 1wbfA1 ASN 38 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.77 1wbfA1 ASN 38 HB3 0.02 0.14 -0.12 -0.04 2.79 2.79 1wbfA1 ASN 38 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 1wbfA1 ASN 38 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1wbfA1 GLY 39 H 0.01 0.04 -0.31 -0.55 8.43 7.63 1wbfA1 GLY 39 HA2 -0.00 -0.04 0.19 -0.51 4.01 3.65 1wbfA1 GLY 39 HA3 -0.00 0.11 0.24 -0.51 4.01 3.85 1wbfA1 VAL 40 H 0.02 0.48 -0.51 -0.55 8.24 7.69 1wbfA1 VAL 40 HA -0.01 0.22 0.93 -0.75 4.13 4.52 1wbfA1 VAL 40 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 1wbfA1 VAL 40 HG13 0.22 0.03 -0.03 -0.04 0.97 1.15 1wbfA1 VAL 40 HG23 0.04 0.05 -0.08 -0.04 0.95 0.92 1wbfA1 PRO 41 HA 0.06 0.16 0.71 -0.51 4.44 4.86 1wbfA1 PRO 41 HB2 0.07 0.08 -0.15 -0.04 2.28 2.23 1wbfA1 PRO 41 HB3 -0.00 -0.05 -0.20 -0.04 2.02 1.73 1wbfA1 PRO 41 HG2 0.05 0.03 -0.02 -0.04 2.03 2.05 1wbfA1 PRO 41 HG3 -0.09 0.02 -0.04 -0.04 2.03 1.88 1wbfA1 PRO 41 HD2 -0.11 0.11 0.23 -0.04 3.68 3.88 1wbfA1 PRO 41 HD3 -0.05 0.13 0.01 -0.04 3.65 3.70 1wbfA1 THR 42 H 0.11 0.53 0.27 -0.55 8.28 8.64 1wbfA1 THR 42 HA 0.16 0.22 1.06 -0.75 4.39 5.07 1wbfA1 THR 42 HB 0.22 -0.01 0.05 -0.04 4.32 4.54 1wbfA1 THR 42 HG23 0.09 -0.01 -0.14 -0.04 1.22 1.11 1wbfA1 TRP 43 H 0.38 0.10 0.11 -0.55 7.97 8.01 1wbfA1 TRP 43 HA 0.02 0.05 0.50 -0.75 4.62 4.45 1wbfA1 TRP 43 HB2 -0.03 0.01 0.08 -0.04 3.23 3.25 1wbfA1 TRP 43 HB3 -0.02 0.16 0.11 -0.04 3.23 3.44 1wbfA1 TRP 43 HD1 -0.01 -0.07 -0.19 -0.04 7.22 6.92 1wbfA1 TRP 43 HE1 -0.02 0.00 -0.08 -0.04 10.20 10.06 1wbfA1 TRP 43 HE3 -0.05 0.22 -0.27 -0.04 7.59 7.45 1wbfA1 TRP 43 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 1wbfA1 TRP 43 HZ3 -0.04 -0.13 -0.21 -0.04 7.13 6.71 1wbfA1 TRP 43 HH2 -0.03 0.05 -0.01 -0.04 7.19 7.16 1wbfA1 ASN 44 H -0.24 0.64 0.15 -0.55 8.53 8.52 1wbfA1 ASN 44 HA -0.33 0.04 0.47 -0.75 4.76 4.18 1wbfA1 ASN 44 HB2 -1.30 -0.09 0.05 -0.04 2.88 1.50 1wbfA1 ASN 44 HB3 -0.49 0.11 -0.04 -0.04 2.79 2.34 1wbfA1 ASN 44 HD21 -0.14 -0.02 0.08 -0.04 7.03 6.91 1wbfA1 ASN 44 HD22 -0.13 0.04 0.10 -0.04 7.74 7.71 1wbfA1 SER 45 H -0.03 0.14 0.01 -0.55 8.46 8.03 1wbfA1 SER 45 HA -0.02 0.19 0.93 -0.75 4.49 4.84 1wbfA1 SER 45 HB2 0.06 0.22 -0.12 -0.04 3.95 4.07 1wbfA1 SER 45 HB3 0.07 -0.00 0.06 -0.04 3.93 4.02 1wbfA1 THR 46 H -0.01 0.32 0.28 -0.55 8.28 8.32 1wbfA1 THR 46 HA -0.01 0.30 0.86 -0.75 4.39 4.78 1wbfA1 THR 46 HB -0.03 -0.04 0.04 -0.04 4.32 4.25 1wbfA1 THR 46 HG23 -0.02 0.05 -0.18 -0.04 1.22 1.03 1wbfA1 GLY 47 H -0.01 0.55 0.35 -0.55 8.43 8.78 1wbfA1 GLY 47 HA2 -0.01 0.07 0.85 -0.51 4.01 4.42 1wbfA1 GLY 47 HA3 -0.00 0.38 0.58 -0.51 4.01 4.45 1wbfA1 ARG 48 H 0.00 0.50 0.42 -0.55 8.46 8.82 1wbfA1 ARG 48 HA 0.06 0.26 1.07 -0.75 4.34 4.98 1wbfA1 ARG 48 HB2 0.05 -0.07 -0.04 -0.04 1.90 1.79 1wbfA1 ARG 48 HB3 0.15 0.12 0.07 -0.04 1.80 2.09 1wbfA1 ARG 48 HG2 -0.03 0.09 -0.10 -0.04 1.67 1.59 1wbfA1 ARG 48 HG3 -0.01 -0.20 -0.37 -0.04 1.67 1.04 1wbfA1 ARG 48 HD2 -0.04 -0.11 -0.08 -0.04 3.22 2.95 1wbfA1 ARG 48 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.02 1wbfA1 ALA 49 H 0.09 0.57 0.34 -0.55 8.40 8.85 1wbfA1 ALA 49 HA 0.01 0.29 0.91 -0.75 4.34 4.79 1wbfA1 ALA 49 HB3 -0.03 -0.03 -0.06 -0.04 1.41 1.25 1wbfA1 LEU 50 H 0.03 0.54 0.30 -0.55 8.37 8.69 1wbfA1 LEU 50 HA -0.00 0.24 1.20 -0.75 4.35 5.03 1wbfA1 LEU 50 HB2 0.01 -0.02 -0.12 -0.04 1.64 1.46 1wbfA1 LEU 50 HB3 -0.02 0.08 0.00 -0.04 1.64 1.66 1wbfA1 LEU 50 HG 0.05 -0.05 -0.28 -0.04 1.64 1.31 1wbfA1 LEU 50 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1wbfA1 LEU 50 HD23 0.10 0.02 -0.32 -0.04 0.89 0.64 1wbfA1 TYR 51 H 0.25 0.52 0.34 -0.55 8.29 8.84 1wbfA1 TYR 51 HA -0.03 0.19 0.71 -0.75 4.56 4.67 1wbfA1 TYR 51 HB2 -0.31 -0.04 0.13 -0.04 3.06 2.79 1wbfA1 TYR 51 HB3 -0.16 0.02 0.24 -0.04 2.98 3.04 1wbfA1 TYR 51 HD2 -0.32 0.15 0.07 -0.04 7.15 7.01 1wbfA1 TYR 51 HE2 -0.20 -0.02 -0.00 -0.04 6.85 6.58 1wbfA1 ALA 52 H -0.40 0.50 0.07 -0.55 8.40 8.01 1wbfA1 ALA 52 HA -0.15 0.07 0.24 -0.75 4.34 3.74 1wbfA1 ALA 52 HB3 -0.19 -0.02 -0.04 -0.04 1.41 1.12 1wbfA1 LYS 53 H -0.76 0.07 -0.46 -0.55 8.42 6.72 1wbfA1 LYS 53 HA -0.13 0.19 0.91 -0.75 4.32 4.54 1wbfA1 LYS 53 HB2 -0.24 -0.05 -0.08 -0.04 1.87 1.46 1wbfA1 LYS 53 HB3 -0.22 -0.07 0.02 -0.04 1.79 1.48 1wbfA1 LYS 53 HG2 0.02 0.34 -0.02 -0.04 1.46 1.76 1wbfA1 LYS 53 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 1wbfA1 LYS 53 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.59 1wbfA1 LYS 53 HD3 0.14 -0.04 -0.02 -0.04 1.68 1.71 1wbfA1 LYS 53 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1wbfA1 LYS 53 HE3 0.05 -0.07 0.01 -0.04 2.99 2.94 1wbfA1 PRO 54 HA 0.02 0.24 0.83 -0.51 4.44 5.01 1wbfA1 PRO 54 HB2 -0.00 -0.07 -0.02 -0.04 2.28 2.14 1wbfA1 PRO 54 HB3 -0.00 0.13 0.06 -0.04 2.02 2.17 1wbfA1 PRO 54 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1wbfA1 PRO 54 HG3 -0.02 0.03 -0.02 -0.04 2.03 1.98 1wbfA1 PRO 54 HD2 -0.02 0.04 0.19 -0.04 3.68 3.85 1wbfA1 PRO 54 HD3 -0.05 0.15 0.22 -0.04 3.65 3.93 1wbfA1 VAL 55 H 0.03 0.42 0.29 -0.55 8.24 8.43 1wbfA1 VAL 55 HA 0.08 0.15 0.81 -0.75 4.13 4.42 1wbfA1 VAL 55 HB 0.14 -0.00 -0.01 -0.04 2.12 2.20 1wbfA1 VAL 55 HG13 0.06 0.02 -0.18 -0.04 0.97 0.83 1wbfA1 VAL 55 HG23 0.05 -0.00 -0.24 -0.04 0.95 0.72 1wbfA1 GLN 56 H 0.06 0.15 0.07 -0.55 8.47 8.21 1wbfA1 GLN 56 HA -0.02 0.23 0.91 -0.75 4.36 4.73 1wbfA1 GLN 56 HB2 0.00 -0.03 0.07 -0.04 2.15 2.15 1wbfA1 GLN 56 HB3 0.03 -0.02 0.14 -0.04 2.02 2.14 1wbfA1 GLN 56 HG2 -0.06 0.09 -0.06 -0.04 2.40 2.33 1wbfA1 GLN 56 HG3 -0.10 0.03 0.04 -0.04 2.39 2.31 1wbfA1 GLN 56 HE21 -0.06 -0.08 0.01 -0.04 6.97 6.80 1wbfA1 GLN 56 HE22 -0.14 0.13 0.07 -0.04 7.69 7.71 1wbfA1 VAL 57 H 0.06 0.42 0.21 -0.55 8.24 8.38 1wbfA1 VAL 57 HA 0.20 0.08 0.65 -0.75 4.13 4.30 1wbfA1 VAL 57 HB 0.32 -0.06 -0.09 -0.04 2.12 2.26 1wbfA1 VAL 57 HG13 0.13 -0.02 -0.13 -0.04 0.97 0.91 1wbfA1 VAL 57 HG23 0.26 0.00 -0.15 -0.04 0.95 1.02 1wbfA1 TRP 58 H -0.04 0.42 0.12 -0.55 7.97 7.93 1wbfA1 TRP 58 HA 0.07 0.11 0.49 -0.75 4.62 4.54 1wbfA1 TRP 58 HB2 0.06 0.09 0.05 -0.04 3.23 3.39 1wbfA1 TRP 58 HB3 0.08 0.01 -0.03 -0.04 3.23 3.25 1wbfA1 TRP 58 HD1 0.06 -0.05 -0.37 -0.04 7.22 6.81 1wbfA1 TRP 58 HE1 0.04 0.39 -0.50 -0.04 10.20 10.08 1wbfA1 TRP 58 HE3 0.04 0.13 -0.43 -0.04 7.59 7.29 1wbfA1 TRP 58 HZ2 0.03 0.07 -0.02 -0.04 7.44 7.47 1wbfA1 TRP 58 HZ3 0.03 -0.01 -0.15 -0.04 7.13 6.96 1wbfA1 TRP 58 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 1wbfA1 ASP 59 H 0.36 0.59 0.20 -0.55 8.40 9.01 1wbfA1 ASP 59 HA -0.20 0.16 0.98 -0.75 4.63 4.82 1wbfA1 ASP 59 HB2 0.04 0.16 -0.06 -0.04 2.71 2.81 1wbfA1 ASP 59 HB3 0.10 -0.13 0.14 -0.04 2.70 2.77 1wbfA1 SER 60 H -0.22 0.19 0.15 -0.55 8.46 8.03 1wbfA1 SER 60 HA 0.43 0.17 0.49 -0.75 4.49 4.83 1wbfA1 SER 60 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.92 1wbfA1 SER 60 HB3 0.10 0.06 0.02 -0.04 3.93 4.07 1wbfA1 THR 61 H 0.00 0.02 -0.00 -0.55 8.28 7.75 1wbfA1 THR 61 HA 0.04 0.09 0.36 -0.75 4.39 4.13 1wbfA1 THR 61 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1wbfA1 THR 61 HG23 0.02 0.02 -0.05 -0.04 1.22 1.16 1wbfA1 THR 62 H 0.07 -0.03 -0.24 -0.55 8.28 7.54 1wbfA1 THR 62 HA 0.06 0.21 0.71 -0.75 4.39 4.61 1wbfA1 THR 62 HB 0.06 0.00 0.02 -0.04 4.32 4.36 1wbfA1 THR 62 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 1wbfA1 GLY 63 H 0.18 0.38 -0.07 -0.55 8.43 8.37 1wbfA1 GLY 63 HA2 0.23 0.06 0.32 -0.51 4.01 4.11 1wbfA1 GLY 63 HA3 0.11 0.11 0.54 -0.51 4.01 4.25 1wbfA1 ASN 64 H 0.15 -0.04 -0.19 -0.55 8.53 7.91 1wbfA1 ASN 64 HA 0.10 0.13 0.62 -0.75 4.76 4.86 1wbfA1 ASN 64 HB2 0.11 0.04 0.06 -0.04 2.88 3.04 1wbfA1 ASN 64 HB3 0.10 0.03 -0.04 -0.04 2.79 2.84 1wbfA1 ASN 64 HD21 0.05 0.02 -0.06 -0.04 7.03 6.99 1wbfA1 ASN 64 HD22 0.06 0.06 -0.05 -0.04 7.74 7.78 1wbfA1 VAL 65 H 0.12 0.18 0.21 -0.55 8.24 8.20 1wbfA1 VAL 65 HA 0.32 0.18 1.08 -0.75 4.13 4.95 1wbfA1 VAL 65 HB 0.10 -0.02 0.01 -0.04 2.12 2.17 1wbfA1 VAL 65 HG13 0.12 -0.02 0.09 -0.04 0.97 1.12 1wbfA1 VAL 65 HG23 0.27 0.05 -0.02 -0.04 0.95 1.21 1wbfA1 ALA 66 H 0.27 0.73 0.27 -0.55 8.40 9.12 1wbfA1 ALA 66 HA 0.16 0.13 0.65 -0.75 4.34 4.52 1wbfA1 ALA 66 HB3 0.21 -0.02 0.00 -0.04 1.41 1.56 1wbfA1 SER 67 H 0.12 0.42 0.46 -0.55 8.46 8.92 1wbfA1 SER 67 HA 0.13 0.18 0.97 -0.75 4.49 5.02 1wbfA1 SER 67 HB2 0.02 -0.01 0.28 -0.04 3.95 4.20 1wbfA1 SER 67 HB3 -0.04 0.08 0.28 -0.04 3.93 4.22 1wbfA1 PHE 68 H -0.16 0.45 0.45 -0.55 8.34 8.52 1wbfA1 PHE 68 HA -0.19 0.18 0.83 -0.75 4.62 4.69 1wbfA1 PHE 68 HB2 -0.66 0.10 0.20 -0.04 3.15 2.75 1wbfA1 PHE 68 HB3 -0.03 0.03 -0.13 -0.04 3.06 2.88 1wbfA1 PHE 68 HD2 0.03 0.05 -0.27 -0.04 7.28 7.05 1wbfA1 PHE 68 HE2 0.04 0.01 -0.14 -0.04 7.38 7.24 1wbfA1 PHE 68 HZ 0.13 -0.00 -0.14 -0.04 7.32 7.27 1wbfA1 GLU 69 H -0.27 0.71 0.45 -0.55 8.60 8.94 1wbfA1 GLU 69 HA -0.09 0.25 0.94 -0.75 4.29 4.63 1wbfA1 GLU 69 HB2 -0.11 -0.02 -0.02 -0.04 2.09 1.89 1wbfA1 GLU 69 HB3 -0.13 -0.04 0.09 -0.04 1.99 1.87 1wbfA1 GLU 69 HG2 -0.06 0.06 -0.04 -0.04 2.34 2.25 1wbfA1 GLU 69 HG3 -0.10 -0.01 0.06 -0.04 2.34 2.25 1wbfA1 THR 70 H 0.03 0.61 0.41 -0.55 8.28 8.77 1wbfA1 THR 70 HA 0.05 0.24 1.02 -0.75 4.39 4.94 1wbfA1 THR 70 HB 0.27 -0.04 -0.02 -0.04 4.32 4.49 1wbfA1 THR 70 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 1wbfA1 ARG 71 H 0.28 0.53 0.39 -0.55 8.46 9.11 1wbfA1 ARG 71 HA 0.07 0.43 1.11 -0.75 4.34 5.20 1wbfA1 ARG 71 HB2 0.08 -0.08 0.09 -0.04 1.90 1.95 1wbfA1 ARG 71 HB3 0.05 0.00 0.05 -0.04 1.80 1.86 1wbfA1 ARG 71 HG2 -0.02 0.04 0.09 -0.04 1.67 1.73 1wbfA1 ARG 71 HG3 0.00 -0.02 -0.37 -0.04 1.67 1.24 1wbfA1 ARG 71 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.05 1wbfA1 ARG 71 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1wbfA1 PHE 72 H -0.17 0.54 0.44 -0.55 8.34 8.60 1wbfA1 PHE 72 HA 0.24 0.16 0.63 -0.75 4.62 4.90 1wbfA1 PHE 72 HB2 0.22 0.09 0.28 -0.04 3.15 3.69 1wbfA1 PHE 72 HB3 0.50 0.02 0.08 -0.04 3.06 3.61 1wbfA1 PHE 72 HD2 0.15 -0.01 -0.32 -0.04 7.28 7.06 1wbfA1 PHE 72 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 1wbfA1 PHE 72 HZ 0.42 -0.00 -0.13 -0.04 7.32 7.57 1wbfA1 SER 73 H 0.25 0.24 0.42 -0.55 8.46 8.82 1wbfA1 SER 73 HA -0.19 0.40 1.23 -0.75 4.49 5.18 1wbfA1 SER 73 HB2 0.02 -0.12 0.14 -0.04 3.95 3.95 1wbfA1 SER 73 HB3 -0.10 0.09 0.17 -0.04 3.93 4.05 1wbfA1 PHE 74 H -0.48 0.44 0.40 -0.55 8.34 8.15 1wbfA1 PHE 74 HA 0.01 0.17 1.10 -0.75 4.62 5.15 1wbfA1 PHE 74 HB2 -0.01 0.09 0.10 -0.04 3.15 3.28 1wbfA1 PHE 74 HB3 0.05 -0.03 -0.14 -0.04 3.06 2.90 1wbfA1 PHE 74 HD2 -0.07 -0.01 -0.37 -0.04 7.28 6.79 1wbfA1 PHE 74 HE2 -0.56 -0.00 -0.17 -0.04 7.38 6.61 1wbfA1 PHE 74 HZ -0.43 0.00 -0.14 -0.04 7.32 6.71 1wbfA1 SER 75 H 0.27 0.61 0.29 -0.55 8.46 9.08 1wbfA1 SER 75 HA 0.16 0.24 0.73 -0.75 4.49 4.87 1wbfA1 SER 75 HB2 0.05 0.03 -0.16 -0.04 3.95 3.84 1wbfA1 SER 75 HB3 0.07 -0.13 0.01 -0.04 3.93 3.84 1wbfA1 ILE 76 H 0.23 0.31 0.04 -0.55 8.25 8.28 1wbfA1 ILE 76 HA 0.02 0.31 0.80 -0.75 4.18 4.56 1wbfA1 ILE 76 HB 0.26 -0.05 0.07 -0.04 1.89 2.14 1wbfA1 ILE 76 HG12 0.08 0.17 0.05 -0.04 1.49 1.75 1wbfA1 ILE 76 HG13 0.20 -0.11 -0.37 -0.04 1.21 0.89 1wbfA1 ILE 76 HG23 0.04 0.02 -0.22 -0.04 0.93 0.74 1wbfA1 ILE 76 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1wbfA1 ARG 77 H -0.04 0.15 0.08 -0.55 8.46 8.10 1wbfA1 ARG 77 HA -0.01 0.04 0.90 -0.75 4.34 4.52 1wbfA1 ARG 77 HB2 -0.02 0.04 0.02 -0.04 1.90 1.90 1wbfA1 ARG 77 HB3 -0.04 -0.04 0.13 -0.04 1.80 1.80 1wbfA1 ARG 77 HG2 -0.09 0.01 -0.25 -0.04 1.67 1.29 1wbfA1 ARG 77 HG3 -0.05 0.03 -0.13 -0.04 1.67 1.48 1wbfA1 ARG 77 HD2 -0.06 0.05 -0.06 -0.04 3.22 3.11 1wbfA1 ARG 77 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.14 1wbfA1 GLN 78 H -0.03 0.16 0.03 -0.55 8.47 8.08 1wbfA1 GLN 78 HA -0.07 0.22 1.00 -0.75 4.36 4.75 1wbfA1 GLN 78 HB2 -0.01 -0.01 0.14 -0.04 2.15 2.22 1wbfA1 GLN 78 HB3 0.00 0.12 -0.01 -0.04 2.02 2.09 1wbfA1 GLN 78 HG2 0.02 0.05 -0.15 -0.04 2.40 2.28 1wbfA1 GLN 78 HG3 0.01 -0.12 -0.33 -0.04 2.39 1.91 1wbfA1 GLN 78 HE21 0.06 0.05 -0.10 -0.04 6.97 6.95 1wbfA1 GLN 78 HE22 0.08 -0.05 -0.19 -0.04 7.69 7.49 1wbfA1 PRO 79 HA -0.23 0.06 0.45 -0.51 4.44 4.22 1wbfA1 PRO 79 HB2 -1.01 0.04 -0.03 -0.04 2.28 1.24 1wbfA1 PRO 79 HB3 -0.37 0.02 0.07 -0.04 2.02 1.69 1wbfA1 PRO 79 HG2 -0.95 -0.01 0.06 -0.04 2.03 1.09 1wbfA1 PRO 79 HG3 -0.46 0.06 0.05 -0.04 2.03 1.64 1wbfA1 PRO 79 HD2 -0.17 0.18 0.30 -0.04 3.68 3.95 1wbfA1 PRO 79 HD3 -0.19 0.07 -0.17 -0.04 3.65 3.32 1wbfA1 PHE 80 H -0.38 0.15 -0.11 -0.55 8.34 7.46 1wbfA1 PHE 80 HA -0.02 0.14 0.79 -0.75 4.62 4.77 1wbfA1 PHE 80 HB2 -0.02 0.17 0.21 -0.04 3.15 3.47 1wbfA1 PHE 80 HB3 -0.04 0.07 0.12 -0.04 3.06 3.17 1wbfA1 PHE 80 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 1wbfA1 PHE 80 HE2 -0.03 0.08 -0.04 -0.04 7.38 7.34 1wbfA1 PHE 80 HZ -0.04 -0.00 -0.03 -0.04 7.32 7.21 1wbfA1 PRO 81 HA 0.04 0.04 0.26 -0.51 4.44 4.27 1wbfA1 PRO 81 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.17 1wbfA1 PRO 81 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 1wbfA1 PRO 81 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 1wbfA1 PRO 81 HG3 -0.00 0.10 0.05 -0.04 2.03 2.13 1wbfA1 PRO 81 HD2 0.07 -0.01 0.19 -0.04 3.68 3.88 1wbfA1 PRO 81 HD3 0.03 0.61 0.43 -0.04 3.65 4.68 1wbfA1 ARG 82 H 0.06 0.11 -0.32 -0.55 8.46 7.75 1wbfA1 ARG 82 HA -0.02 0.22 0.76 -0.75 4.34 4.55 1wbfA1 PRO 83 HA -0.11 0.04 0.38 -0.51 4.44 4.25 1wbfA1 PRO 83 HB2 -0.49 0.05 -0.00 -0.04 2.28 1.80 1wbfA1 PRO 83 HB3 -0.19 -0.01 0.07 -0.04 2.02 1.85 1wbfA1 PRO 83 HG2 -0.83 0.10 -0.05 -0.04 2.03 1.21 1wbfA1 PRO 83 HG3 -0.30 -0.01 0.02 -0.04 2.03 1.70 1wbfA1 PRO 83 HD2 -0.15 0.06 0.14 -0.04 3.68 3.69 1wbfA1 PRO 83 HD3 -0.14 0.04 0.15 -0.04 3.65 3.65 1wbfA1 HIS 84 H -0.12 0.23 -0.25 -0.55 8.41 7.72 1wbfA1 HIS 84 HA 0.08 0.16 0.42 -0.75 4.63 4.53 1wbfA1 HIS 84 HB2 0.26 0.06 0.06 -0.04 3.26 3.60 1wbfA1 HIS 84 HB3 0.13 0.16 0.27 -0.04 3.20 3.72 1wbfA1 HIS 84 HD2 0.13 0.07 -0.09 -0.04 6.97 7.03 1wbfA1 HIS 84 HE1 0.02 -0.04 -0.05 -0.04 7.75 7.64 1wbfA1 PRO 85 HA 0.12 -0.04 0.58 -0.51 4.44 4.59 1wbfA1 PRO 85 HB2 0.10 -0.03 -0.12 -0.04 2.28 2.19 1wbfA1 PRO 85 HB3 0.08 0.11 0.05 -0.04 2.02 2.22 1wbfA1 PRO 85 HG2 0.06 -0.03 0.01 -0.04 2.03 2.03 1wbfA1 PRO 85 HG3 0.08 0.19 -0.03 -0.04 2.03 2.23 1wbfA1 PRO 85 HD2 0.13 0.11 0.18 -0.04 3.68 4.05 1wbfA1 PRO 85 HD3 0.11 0.25 0.13 -0.04 3.65 4.10 1wbfA1 ALA 86 H 0.10 0.23 -0.09 -0.55 8.40 8.09 1wbfA1 ALA 86 HA 0.12 0.08 0.28 -0.75 4.34 4.06 1wbfA1 ALA 86 HB3 -0.32 0.03 -0.20 -0.04 1.41 0.89 1wbfA1 ASP 87 H 0.17 0.70 0.30 -0.55 8.40 9.03 1wbfA1 ASP 87 HA 0.14 0.00 0.30 -0.75 4.63 4.32 1wbfA1 ASP 87 HB2 0.03 0.08 -0.21 -0.04 2.71 2.57 1wbfA1 ASP 87 HB3 0.05 0.09 -0.26 -0.04 2.70 2.55 1wbfA1 GLY 88 H 0.10 0.32 0.28 -0.55 8.43 8.58 1wbfA1 GLY 88 HA2 0.26 0.02 0.32 -0.51 4.01 4.10 1wbfA1 GLY 88 HA3 0.29 0.21 0.98 -0.51 4.01 4.98 1wbfA1 LEU 89 H 0.02 0.46 0.36 -0.55 8.37 8.67 1wbfA1 LEU 89 HA -0.11 0.31 1.07 -0.75 4.35 4.87 1wbfA1 LEU 89 HB2 -0.06 0.06 0.12 -0.04 1.64 1.72 1wbfA1 LEU 89 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.41 1wbfA1 LEU 89 HG -0.19 -0.02 0.03 -0.04 1.64 1.41 1wbfA1 LEU 89 HD13 -0.12 0.00 -0.30 -0.04 0.93 0.47 1wbfA1 LEU 89 HD23 -0.28 -0.01 -0.14 -0.04 0.89 0.42 1wbfA1 VAL 90 H 0.01 0.55 0.40 -0.55 8.24 8.64 1wbfA1 VAL 90 HA 0.08 0.21 0.95 -0.75 4.13 4.61 1wbfA1 VAL 90 HB -0.06 0.10 -0.12 -0.04 2.12 2.00 1wbfA1 VAL 90 HG13 -0.65 -0.04 -0.39 -0.04 0.97 -0.15 1wbfA1 VAL 90 HG23 -0.01 0.00 -0.27 -0.04 0.95 0.63 1wbfA1 PHE 91 H 0.30 0.47 0.35 -0.55 8.34 8.91 1wbfA1 PHE 91 HA -0.28 0.22 0.94 -0.75 4.62 4.75 1wbfA1 PHE 91 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 1wbfA1 PHE 91 HB3 0.18 -0.08 0.18 -0.04 3.06 3.29 1wbfA1 PHE 91 HD2 -0.57 -0.04 -0.06 -0.04 7.28 6.57 1wbfA1 PHE 91 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.19 1wbfA1 PHE 91 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.27 1wbfA1 PHE 92 H -1.21 0.60 0.31 -0.55 8.34 7.49 1wbfA1 PHE 92 HA -0.35 0.21 0.95 -0.75 4.62 4.67 1wbfA1 PHE 92 HB2 -0.19 0.07 -0.10 -0.04 3.15 2.89 1wbfA1 PHE 92 HB3 -0.23 -0.06 -0.48 -0.04 3.06 2.25 1wbfA1 PHE 92 HD2 -0.17 0.01 -0.48 -0.04 7.28 6.60 1wbfA1 PHE 92 HE2 -0.09 0.07 -0.44 -0.04 7.38 6.89 1wbfA1 PHE 92 HZ -0.08 -0.00 -0.31 -0.04 7.32 6.89 1wbfA1 ILE 93 H 0.03 0.75 0.36 -0.55 8.25 8.84 1wbfA1 ILE 93 HA -0.25 0.34 0.97 -0.75 4.18 4.48 1wbfA1 ILE 93 HB 0.03 -0.09 0.16 -0.04 1.89 1.94 1wbfA1 ILE 93 HG12 -0.21 0.03 -0.10 -0.04 1.49 1.16 1wbfA1 ILE 93 HG13 -0.14 -0.04 -0.23 -0.04 1.21 0.75 1wbfA1 ILE 93 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.80 1wbfA1 ILE 93 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.73 1wbfA1 ALA 94 H 0.06 0.47 0.28 -0.55 8.40 8.67 1wbfA1 ALA 94 HA 0.24 0.17 0.67 -0.75 4.34 4.67 1wbfA1 ALA 94 HB3 0.45 0.01 -0.05 -0.04 1.41 1.78 1wbfA1 PRO 95 HA 0.08 0.14 0.63 -0.51 4.44 4.78 1wbfA1 PRO 95 HB2 0.06 0.10 0.05 -0.04 2.28 2.45 1wbfA1 PRO 95 HB3 0.11 -0.04 0.19 -0.04 2.02 2.24 1wbfA1 PRO 95 HG2 0.12 0.03 0.05 -0.04 2.03 2.19 1wbfA1 PRO 95 HG3 0.21 -0.00 0.14 -0.04 2.03 2.33 1wbfA1 PRO 95 HD2 0.43 0.22 0.32 -0.04 3.68 4.61 1wbfA1 PRO 95 HD3 0.22 0.09 0.21 -0.04 3.65 4.12 1wbfA1 PRO 96 HA 0.01 0.04 0.30 -0.51 4.44 4.28 1wbfA1 PRO 96 HB2 -0.01 0.02 -0.09 -0.04 2.28 2.16 1wbfA1 PRO 96 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 1wbfA1 PRO 96 HG2 -0.01 -0.03 -0.07 -0.04 2.03 1.88 1wbfA1 PRO 96 HG3 0.00 0.02 -0.25 -0.04 2.03 1.76 1wbfA1 PRO 96 HD2 0.02 0.05 0.14 -0.04 3.68 3.84 1wbfA1 PRO 96 HD3 0.03 0.39 0.30 -0.04 3.65 4.34 1wbfA1 ASN 97 H -0.02 0.08 0.06 -0.55 8.53 8.11 1wbfA1 ASN 97 HA -0.04 -0.00 0.29 -0.75 4.76 4.26 1wbfA1 ASN 97 HB2 -0.03 0.11 -0.10 -0.04 2.88 2.82 1wbfA1 ASN 97 HB3 -0.04 -0.02 0.12 -0.04 2.79 2.81 1wbfA1 ASN 97 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1wbfA1 ASN 97 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 1wbfA1 THR 98 H -0.05 0.08 -0.12 -0.55 8.28 7.64 1wbfA1 THR 98 HA -0.19 0.20 0.92 -0.75 4.39 4.57 1wbfA1 THR 98 HB -0.42 0.05 -0.08 -0.04 4.32 3.84 1wbfA1 THR 98 HG23 -0.33 0.06 -0.20 -0.04 1.22 0.72 1wbfA1 GLN 99 H -0.19 0.19 0.06 -0.55 8.47 7.98 1wbfA1 GLN 99 HA -0.07 0.12 0.78 -0.75 4.36 4.43 1wbfA1 THR 100 H -0.05 0.03 0.05 -0.55 8.28 7.76 1wbfA1 THR 100 HA -0.07 0.15 0.27 -0.75 4.39 3.99 1wbfA1 THR 100 HB -0.04 -0.05 0.06 -0.04 4.32 4.26 1wbfA1 THR 100 HG23 -0.04 0.06 -0.16 -0.04 1.22 1.04 1wbfA1 GLY 101 H -0.05 0.38 -0.30 -0.55 8.43 7.92 1wbfA1 GLY 101 HA2 -0.01 0.09 0.15 -0.51 4.01 3.73 1wbfA1 GLY 101 HA3 0.00 -0.04 -0.31 -0.51 4.01 3.15 1wbfA1 GLU 102 H 0.01 0.31 -0.11 -0.55 8.60 8.27 1wbfA1 GLU 102 HA 0.01 0.13 0.54 -0.75 4.29 4.22 1wbfA1 GLU 102 HB2 0.45 0.10 0.08 -0.04 2.09 2.69 1wbfA1 GLU 102 HB3 0.09 -0.08 0.02 -0.04 1.99 1.98 1wbfA1 GLU 102 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1wbfA1 GLU 102 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 1wbfA1 GLY 103 H -0.03 0.10 0.01 -0.55 8.43 7.97 1wbfA1 GLY 103 HA2 -0.02 0.11 0.35 -0.51 4.01 3.94 1wbfA1 GLY 103 HA3 -0.06 0.06 0.30 -0.51 4.01 3.81 1wbfA1 GLY 104 H -0.09 0.27 0.06 -0.55 8.43 8.12 1wbfA1 GLY 104 HA2 -0.12 0.11 0.18 -0.51 4.01 3.66 1wbfA1 GLY 104 HA3 -0.16 0.02 0.35 -0.51 4.01 3.71 1wbfA1 GLY 105 H -0.15 0.15 0.10 -0.55 8.43 7.99 1wbfA1 GLY 105 HA2 -0.27 0.12 0.33 -0.51 4.01 3.68 1wbfA1 GLY 105 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1wbfA1 TYR 106 H -0.21 0.35 -0.83 -0.55 8.29 7.05 1wbfA1 TYR 106 HA -0.09 0.16 0.74 -0.75 4.56 4.62 1wbfA1 TYR 106 HB2 -0.06 0.29 -0.19 -0.04 3.06 3.06 1wbfA1 TYR 106 HB3 0.01 -0.12 0.14 -0.04 2.98 2.97 1wbfA1 TYR 106 HD2 -0.02 0.05 -0.11 -0.04 7.15 7.03 1wbfA1 TYR 106 HE2 -0.30 -0.02 -0.07 -0.04 6.85 6.42 1wbfA1 PHE 107 H -0.33 0.35 -0.39 -0.55 8.34 7.42 1wbfA1 PHE 107 HA -0.01 0.02 0.02 -0.75 4.62 3.90 1wbfA1 PHE 107 HB2 -0.06 0.10 -0.45 -0.04 3.15 2.71 1wbfA1 PHE 107 HB3 -0.04 0.03 -0.28 -0.04 3.06 2.73 1wbfA1 PHE 107 HD2 0.03 0.04 -0.43 -0.04 7.28 6.88 1wbfA1 PHE 107 HE2 0.15 0.04 -0.25 -0.04 7.38 7.27 1wbfA1 PHE 107 HZ 0.20 0.01 -0.13 -0.04 7.32 7.35 1wbfA1 GLY 108 H 0.05 0.50 -0.50 -0.55 8.43 7.94 1wbfA1 GLY 108 HA2 -0.01 0.10 -0.37 -0.51 4.01 3.22 1wbfA1 GLY 108 HA3 -0.02 0.08 0.36 -0.51 4.01 3.91 1wbfA1 ILE 109 H -0.03 0.32 -0.15 -0.55 8.25 7.84 1wbfA1 ILE 109 HA -0.22 0.18 0.83 -0.75 4.18 4.22 1wbfA1 ILE 109 HB -0.83 0.01 -0.21 -0.04 1.89 0.82 1wbfA1 ILE 109 HG12 -0.05 0.04 -0.23 -0.04 1.49 1.21 1wbfA1 ILE 109 HG13 -0.33 -0.00 -0.18 -0.04 1.21 0.66 1wbfA1 ILE 109 HG23 -0.80 0.01 -0.43 -0.04 0.93 -0.33 1wbfA1 ILE 109 HD13 -0.38 -0.02 -0.33 -0.04 0.88 0.11 1wbfA1 TYR 110 H 0.01 0.27 0.08 -0.55 8.29 8.10 1wbfA1 TYR 110 HA -0.19 0.24 0.77 -0.75 4.56 4.63 1wbfA1 TYR 110 HB2 -0.12 0.04 -0.13 -0.04 3.06 2.80 1wbfA1 TYR 110 HB3 -0.28 -0.04 0.12 -0.04 2.98 2.75 1wbfA1 TYR 110 HD2 -0.47 0.04 -0.06 -0.04 7.15 6.62 1wbfA1 TYR 110 HE2 -0.35 0.05 -0.03 -0.04 6.85 6.48 1wbfA1 ASN 111 H -0.16 0.37 0.03 -0.55 8.53 8.23 1wbfA1 ASN 111 HA -0.36 0.14 0.87 -0.75 4.76 4.66 1wbfA1 ASN 111 HB2 -0.05 -0.01 -0.09 -0.04 2.88 2.69 1wbfA1 ASN 111 HB3 -0.02 0.19 0.02 -0.04 2.79 2.93 1wbfA1 ASN 111 HD21 -0.04 0.01 -0.16 -0.04 7.03 6.79 1wbfA1 ASN 111 HD22 -0.03 0.15 -0.11 -0.04 7.74 7.71 1wbfA1 PRO 112 HA -0.42 0.14 0.44 -0.51 4.44 4.09 1wbfA1 PRO 112 HB2 -0.18 0.01 -0.02 -0.04 2.28 2.05 1wbfA1 PRO 112 HB3 -0.23 0.05 0.06 -0.04 2.02 1.86 1wbfA1 PRO 112 HG2 -0.35 0.03 -0.01 -0.04 2.03 1.66 1wbfA1 PRO 112 HG3 -1.30 0.05 -0.06 -0.04 2.03 0.68 1wbfA1 PRO 112 HD2 -0.29 0.08 0.13 -0.04 3.68 3.55 1wbfA1 PRO 112 HD3 -1.03 0.27 -0.11 -0.04 3.65 2.74 1wbfA1 LEU 113 H -0.15 0.04 -0.30 -0.55 8.37 7.41 1wbfA1 LEU 113 HA -0.06 0.19 0.71 -0.75 4.35 4.44 1wbfA1 LEU 113 HB2 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1wbfA1 LEU 113 HB3 -0.04 0.03 0.09 -0.04 1.64 1.69 1wbfA1 LEU 113 HG -0.06 -0.09 -0.10 -0.04 1.64 1.36 1wbfA1 LEU 113 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1wbfA1 LEU 113 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 1wbfA1 SER 114 H -0.08 0.23 -0.49 -0.55 8.46 7.58 1wbfA1 SER 114 HA -0.00 0.12 0.52 -0.75 4.49 4.38 1wbfA1 SER 114 HB2 -0.02 -0.02 -0.31 -0.04 3.95 3.56 1wbfA1 SER 114 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 1wbfA1 PRO 115 HA 0.08 0.02 0.44 -0.51 4.44 4.47 1wbfA1 PRO 115 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 1wbfA1 PRO 115 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 1wbfA1 PRO 115 HG2 -0.01 0.00 0.03 -0.04 2.03 2.01 1wbfA1 PRO 115 HG3 -0.04 0.03 0.07 -0.04 2.03 2.06 1wbfA1 PRO 115 HD2 0.01 0.08 0.01 -0.04 3.68 3.74 1wbfA1 PRO 115 HD3 -0.03 0.08 -0.32 -0.04 3.65 3.34 1wbfA1 TYR 116 H 0.03 0.31 0.28 -0.55 8.29 8.36 1wbfA1 TYR 116 HA 0.04 0.10 0.59 -0.75 4.56 4.53 1wbfA1 TYR 116 HB2 0.06 0.04 0.15 -0.04 3.06 3.27 1wbfA1 TYR 116 HB3 0.03 0.08 -0.04 -0.04 2.98 3.01 1wbfA1 TYR 116 HD2 0.07 0.12 -0.03 -0.04 7.15 7.27 1wbfA1 TYR 116 HE2 -0.00 -0.07 -0.04 -0.04 6.85 6.70 1wbfA1 PRO 117 HA -0.14 0.03 0.78 -0.51 4.44 4.60 1wbfA1 PRO 117 HB2 0.03 0.07 -0.01 -0.04 2.28 2.32 1wbfA1 PRO 117 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 1wbfA1 PRO 117 HG2 0.14 -0.02 0.17 -0.04 2.03 2.28 1wbfA1 PRO 117 HG3 0.09 0.07 0.14 -0.04 2.03 2.29 1wbfA1 PRO 117 HD2 0.19 0.09 0.27 -0.04 3.68 4.19 1wbfA1 PRO 117 HD3 0.09 0.10 0.14 -0.04 3.65 3.94 1wbfA1 PHE 118 H -0.32 0.12 0.24 -0.55 8.34 7.83 1wbfA1 PHE 118 HA 0.02 0.20 0.58 -0.75 4.62 4.68 1wbfA1 PHE 118 HB2 -0.00 0.06 -0.01 -0.04 3.15 3.16 1wbfA1 PHE 118 HB3 -0.23 0.15 -0.24 -0.04 3.06 2.70 1wbfA1 PHE 118 HD2 -0.38 0.11 -0.48 -0.04 7.28 6.49 1wbfA1 PHE 118 HE2 -0.12 0.00 -0.32 -0.04 7.38 6.90 1wbfA1 PHE 118 HZ -0.37 -0.09 -0.55 -0.04 7.32 6.27 1wbfA1 VAL 119 H 0.21 0.68 0.34 -0.55 8.24 8.92 1wbfA1 VAL 119 HA 0.06 0.25 1.07 -0.75 4.13 4.76 1wbfA1 VAL 119 HB 0.09 -0.04 0.09 -0.04 2.12 2.21 1wbfA1 VAL 119 HG13 0.08 -0.00 -0.06 -0.04 0.97 0.94 1wbfA1 VAL 119 HG23 0.02 -0.00 -0.13 -0.04 0.95 0.80 1wbfA1 ALA 120 H 0.17 0.61 0.33 -0.55 8.40 8.96 1wbfA1 ALA 120 HA 0.12 0.17 0.87 -0.75 4.34 4.75 1wbfA1 ALA 120 HB3 0.12 0.01 -0.18 -0.04 1.41 1.32 1wbfA1 VAL 121 H 0.18 0.54 0.34 -0.55 8.24 8.76 1wbfA1 VAL 121 HA 0.03 0.27 1.08 -0.75 4.13 4.76 1wbfA1 VAL 121 HB 0.28 -0.09 0.14 -0.04 2.12 2.41 1wbfA1 VAL 121 HG13 -0.17 0.01 -0.13 -0.04 0.97 0.64 1wbfA1 VAL 121 HG23 0.23 -0.00 -0.10 -0.04 0.95 1.03 1wbfA1 GLU 122 H -0.14 0.62 0.33 -0.55 8.60 8.86 1wbfA1 GLU 122 HA -0.22 0.28 1.20 -0.75 4.29 4.79 1wbfA1 GLU 122 HB2 -0.43 0.04 -0.17 -0.04 2.09 1.48 1wbfA1 GLU 122 HB3 -0.24 -0.01 -0.20 -0.04 1.99 1.50 1wbfA1 GLU 122 HG2 0.01 0.09 0.07 -0.04 2.34 2.46 1wbfA1 GLU 122 HG3 0.05 -0.05 -0.15 -0.04 2.34 2.14 1wbfA1 PHE 123 H 0.00 0.71 0.20 -0.55 8.34 8.70 1wbfA1 PHE 123 HA 0.27 0.18 0.79 -0.75 4.62 5.10 1wbfA1 PHE 123 HB2 -0.13 -0.06 0.19 -0.04 3.15 3.12 1wbfA1 PHE 123 HB3 0.13 -0.01 0.03 -0.04 3.06 3.16 1wbfA1 PHE 123 HD2 -0.11 0.05 -0.14 -0.04 7.28 7.04 1wbfA1 PHE 123 HE2 0.18 -0.00 -0.17 -0.04 7.38 7.34 1wbfA1 PHE 123 HZ 0.14 0.01 -0.17 -0.04 7.32 7.26 1wbfA1 ASP 124 H 0.13 0.68 0.21 -0.55 8.40 8.88 1wbfA1 ASP 124 HA 0.21 0.11 0.98 -0.75 4.63 5.16 1wbfA1 ASP 124 HB2 0.16 -0.02 -0.05 -0.04 2.71 2.75 1wbfA1 ASP 124 HB3 -0.44 0.03 0.07 -0.04 2.70 2.32 1wbfA1 THR 125 H 0.20 0.51 0.23 -0.55 8.28 8.67 1wbfA1 THR 125 HA -0.01 0.14 0.67 -0.75 4.39 4.43 1wbfA1 THR 125 HB 0.11 0.04 -0.11 -0.04 4.32 4.32 1wbfA1 THR 125 HG23 0.17 -0.01 -0.28 -0.04 1.22 1.06 1wbfA1 PHE 126 H 0.17 0.17 0.07 -0.55 8.34 8.20 1wbfA1 PHE 126 HA -0.06 0.27 0.96 -0.75 4.62 5.04 1wbfA1 PHE 126 HB2 -0.01 0.05 0.02 -0.04 3.15 3.17 1wbfA1 PHE 126 HB3 -0.06 -0.09 0.10 -0.04 3.06 2.97 1wbfA1 PHE 126 HD2 -0.17 0.04 -0.05 -0.04 7.28 7.05 1wbfA1 PHE 126 HE2 -0.64 -0.02 -0.08 -0.04 7.38 6.60 1wbfA1 PHE 126 HZ -0.34 -0.00 -0.07 -0.04 7.32 6.87 1wbfA1 ARG 127 H -0.48 0.20 0.05 -0.55 8.46 7.67 1wbfA1 ARG 127 HA -0.31 0.17 0.78 -0.75 4.34 4.23 1wbfA1 ARG 127 HB2 -0.18 -0.06 0.02 -0.04 1.90 1.63 1wbfA1 ARG 127 HB3 -0.30 -0.03 0.14 -0.04 1.80 1.56 1wbfA1 ARG 127 HG2 -0.17 0.05 -0.25 -0.04 1.67 1.27 1wbfA1 ARG 127 HG3 -0.06 0.08 -0.37 -0.04 1.67 1.27 1wbfA1 ARG 127 HD2 -0.18 -0.10 -0.09 -0.04 3.22 2.81 1wbfA1 ARG 127 HD3 -0.14 0.22 -0.17 -0.04 3.22 3.10 1wbfA1 ASN 128 H -0.61 0.22 0.09 -0.55 8.53 7.69 1wbfA1 ASN 128 HA -0.74 0.09 0.43 -0.75 4.76 3.79 1wbfA1 ASN 128 HB2 -1.98 0.05 -0.02 -0.04 2.88 0.89 1wbfA1 ASN 128 HB3 -1.81 -0.15 0.13 -0.04 2.79 0.92 1wbfA1 ASN 128 HD21 -0.17 -0.12 -0.00 -0.04 7.03 6.70 1wbfA1 ASN 128 HD22 -0.62 -0.01 0.02 -0.04 7.74 7.10 1wbfA1 THR 129 H -0.54 0.09 0.13 -0.55 8.28 7.41 1wbfA1 THR 129 HA -0.18 0.17 0.38 -0.75 4.39 4.00 1wbfA1 THR 129 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1wbfA1 THR 129 HG23 -0.09 0.00 0.05 -0.04 1.22 1.15 1wbfA1 TRP 130 H -0.47 -0.02 -0.26 -0.55 7.97 6.67 1wbfA1 TRP 130 HA 0.00 0.17 0.49 -0.75 4.62 4.52 1wbfA1 TRP 130 HB2 0.03 0.03 0.12 -0.04 3.23 3.36 1wbfA1 TRP 130 HB3 0.03 -0.06 0.00 -0.04 3.23 3.17 1wbfA1 TRP 130 HD1 0.07 0.07 -0.23 -0.04 7.22 7.09 1wbfA1 TRP 130 HE1 0.11 0.09 -0.04 -0.04 10.20 10.32 1wbfA1 TRP 130 HE3 0.06 0.00 -0.02 -0.04 7.59 7.59 1wbfA1 TRP 130 HZ2 -0.01 0.16 -0.05 -0.04 7.44 7.50 1wbfA1 TRP 130 HZ3 0.04 0.00 -0.03 -0.04 7.13 7.11 1wbfA1 TRP 130 HH2 -0.21 -0.07 -0.08 -0.04 7.19 6.79 1wbfA1 ASP 131 H -0.20 0.40 -0.68 -0.55 8.40 7.38 1wbfA1 ASP 131 HA 0.12 0.22 0.95 -0.75 4.63 5.16 1wbfA1 ASP 131 HB2 -0.32 -0.04 -0.01 -0.04 2.71 2.30 1wbfA1 ASP 131 HB3 0.05 0.22 -0.11 -0.04 2.70 2.82 1wbfA1 PRO 132 HA -0.01 0.09 0.57 -0.51 4.44 4.58 1wbfA1 PRO 132 HB2 -0.05 0.01 0.00 -0.04 2.28 2.20 1wbfA1 PRO 132 HB3 -0.06 0.01 0.01 -0.04 2.02 1.94 1wbfA1 PRO 132 HG2 -0.63 0.13 -0.19 -0.04 2.03 1.29 1wbfA1 PRO 132 HG3 -0.36 -0.00 -0.07 -0.04 2.03 1.56 1wbfA1 PRO 132 HD2 -0.15 0.06 0.14 -0.04 3.68 3.69 1wbfA1 PRO 132 HD3 -0.06 0.17 0.01 -0.04 3.65 3.72 1wbfA1 GLN 133 H 0.02 0.04 0.07 -0.55 8.47 8.05 1wbfA1 GLN 133 HA 0.01 -0.03 0.28 -0.75 4.36 3.87 1wbfA1 GLN 133 HB2 0.01 -0.05 0.12 -0.04 2.15 2.20 1wbfA1 GLN 133 HB3 0.04 -0.03 0.07 -0.04 2.02 2.06 1wbfA1 GLN 133 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1wbfA1 GLN 133 HG3 0.00 0.24 -0.22 -0.04 2.39 2.37 1wbfA1 GLN 133 HE21 -0.01 -0.07 0.05 -0.04 6.97 6.91 1wbfA1 GLN 133 HE22 -0.01 0.17 0.06 -0.04 7.69 7.87 1wbfA1 ILE 134 H -0.02 0.03 0.12 -0.55 8.25 7.83 1wbfA1 ILE 134 HA -0.11 0.17 0.63 -0.75 4.18 4.13 1wbfA1 ILE 134 HB -0.15 0.03 0.01 -0.04 1.89 1.73 1wbfA1 ILE 134 HG12 -0.09 -0.14 -0.19 -0.04 1.49 1.04 1wbfA1 ILE 134 HG13 -0.06 -0.08 0.07 -0.04 1.21 1.09 1wbfA1 ILE 134 HG23 -0.25 0.01 -0.41 -0.04 0.93 0.24 1wbfA1 ILE 134 HD13 -0.02 0.04 -0.12 -0.04 0.88 0.74 1wbfA1 PRO 135 HA -0.34 0.32 0.49 -0.51 4.44 4.39 1wbfA1 PRO 135 HB2 -1.71 -0.04 -0.06 -0.04 2.28 0.44 1wbfA1 PRO 135 HB3 -0.49 -0.01 -0.02 -0.04 2.02 1.46 1wbfA1 PRO 135 HG2 -0.32 -0.18 0.08 -0.04 2.03 1.57 1wbfA1 PRO 135 HG3 -0.18 0.03 0.03 -0.04 2.03 1.87 1wbfA1 PRO 135 HD2 -0.30 0.38 0.48 -0.04 3.68 4.21 1wbfA1 PRO 135 HD3 -0.14 0.11 0.31 -0.04 3.65 3.88 1wbfA1 HIS 136 H -0.34 0.43 0.32 -0.55 8.41 8.26 1wbfA1 HIS 136 HA 0.06 0.06 0.71 -0.75 4.63 4.71 1wbfA1 HIS 136 HB2 0.07 -0.03 -0.09 -0.04 3.26 3.17 1wbfA1 HIS 136 HB3 -0.00 0.20 -0.09 -0.04 3.20 3.26 1wbfA1 HIS 136 HD2 0.09 -0.06 -0.48 -0.04 6.97 6.47 1wbfA1 HIS 136 HE1 0.01 0.07 -0.13 -0.04 7.75 7.65 1wbfA1 ILE 137 H 0.34 0.61 0.34 -0.55 8.25 8.99 1wbfA1 ILE 137 HA 0.02 0.32 1.01 -0.75 4.18 4.78 1wbfA1 ILE 137 HB 0.08 -0.06 -0.07 -0.04 1.89 1.81 1wbfA1 ILE 137 HG12 0.11 -0.04 -0.10 -0.04 1.49 1.42 1wbfA1 ILE 137 HG13 0.35 0.05 -0.04 -0.04 1.21 1.54 1wbfA1 ILE 137 HG23 -0.38 -0.02 -0.10 -0.04 0.93 0.39 1wbfA1 ILE 137 HD13 0.14 -0.01 -0.20 -0.04 0.88 0.77 1wbfA1 GLY 138 H -0.08 0.40 0.34 -0.55 8.43 8.54 1wbfA1 GLY 138 HA2 0.05 0.33 0.95 -0.51 4.01 4.84 1wbfA1 GLY 138 HA3 0.09 0.02 0.27 -0.51 4.01 3.89 1wbfA1 ILE 139 H 0.03 0.44 0.28 -0.55 8.25 8.45 1wbfA1 ILE 139 HA 0.05 0.23 1.05 -0.75 4.18 4.75 1wbfA1 ILE 139 HB 0.04 -0.12 0.17 -0.04 1.89 1.93 1wbfA1 ILE 139 HG12 0.06 0.04 -0.11 -0.04 1.49 1.44 1wbfA1 ILE 139 HG13 0.05 -0.01 -0.15 -0.04 1.21 1.05 1wbfA1 ILE 139 HG23 0.06 0.01 -0.08 -0.04 0.93 0.88 1wbfA1 ILE 139 HD13 0.07 0.01 -0.17 -0.04 0.88 0.76 1wbfA1 ASP 140 H 0.07 0.82 0.34 -0.55 8.40 9.08 1wbfA1 ASP 140 HA -0.00 0.12 0.99 -0.75 4.63 4.99 1wbfA1 ASP 140 HB2 0.21 -0.08 0.02 -0.04 2.71 2.81 1wbfA1 ASP 140 HB3 0.13 0.35 -0.05 -0.04 2.70 3.08 1wbfA1 VAL 141 H -0.13 0.29 0.07 -0.55 8.24 7.92 1wbfA1 VAL 141 HA -0.19 0.24 1.03 -0.75 4.13 4.46 1wbfA1 VAL 141 HB -0.11 0.01 0.17 -0.04 2.12 2.15 1wbfA1 VAL 141 HG13 -0.12 0.01 -0.02 -0.04 0.97 0.80 1wbfA1 VAL 141 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.71 1wbfA1 ASN 142 H -0.87 0.72 0.22 -0.55 8.53 8.05 1wbfA1 ASN 142 HA -1.39 0.04 0.38 -0.75 4.76 3.04 1wbfA1 ASN 142 HB2 -0.31 0.13 -0.09 -0.04 2.88 2.56 1wbfA1 ASN 142 HB3 -0.34 0.01 0.14 -0.04 2.79 2.56 1wbfA1 ASN 142 HD21 -0.14 0.03 -0.05 -0.04 7.03 6.83 1wbfA1 ASN 142 HD22 -0.18 0.04 -0.18 -0.04 7.74 7.38 1wbfA1 SER 143 H -0.52 0.15 -0.72 -0.55 8.46 6.82 1wbfA1 SER 143 HA -1.01 0.11 0.62 -0.75 4.49 3.46 1wbfA1 SER 143 HB2 -0.41 0.11 -0.12 -0.04 3.95 3.50 1wbfA1 SER 143 HB3 -0.31 0.16 -0.05 -0.04 3.93 3.68 1wbfA1 VAL 144 H -0.67 0.17 0.00 -0.55 8.24 7.19 1wbfA1 VAL 144 HA 0.05 0.19 0.71 -0.75 4.13 4.33 1wbfA1 VAL 144 HB 0.28 0.05 0.13 -0.04 2.12 2.53 1wbfA1 VAL 144 HG13 0.20 0.01 -0.09 -0.04 0.97 1.05 1wbfA1 VAL 144 HG23 -0.54 0.00 -0.08 -0.04 0.95 0.29 1wbfA1 ILE 145 H -0.24 0.06 -0.52 -0.55 8.25 7.00 1wbfA1 ILE 145 HA 0.06 0.24 0.73 -0.75 4.18 4.45 1wbfA1 ILE 145 HB -0.11 -0.02 0.13 -0.04 1.89 1.85 1wbfA1 ILE 145 HG12 -0.25 0.07 -0.06 -0.04 1.49 1.20 1wbfA1 ILE 145 HG13 -0.40 -0.21 -0.13 -0.04 1.21 0.44 1wbfA1 ILE 145 HG23 0.04 0.06 0.02 -0.04 0.93 1.01 1wbfA1 ILE 145 HD13 -0.13 0.00 -0.02 -0.04 0.88 0.70 1wbfA1 SER 146 H 0.09 0.22 -0.27 -0.55 8.46 7.95 1wbfA1 SER 146 HA 0.01 0.08 0.44 -0.75 4.49 4.27 1wbfA1 SER 146 HB2 0.02 -0.01 -0.17 -0.04 3.95 3.75 1wbfA1 SER 146 HB3 0.03 0.03 0.02 -0.04 3.93 3.96 1wbfA1 THR 147 H -0.00 0.42 0.31 -0.55 8.28 8.46 1wbfA1 THR 147 HA -0.01 0.12 0.59 -0.75 4.39 4.33 1wbfA1 THR 147 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1wbfA1 THR 147 HG23 -0.03 0.00 0.07 -0.04 1.22 1.22 1wbfA1 LYS 148 H 0.02 0.08 0.16 -0.55 8.42 8.12 1wbfA1 LYS 148 HA 0.01 0.22 0.86 -0.75 4.32 4.66 1wbfA1 LYS 148 HB2 0.03 -0.12 0.05 -0.04 1.87 1.79 1wbfA1 LYS 148 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1wbfA1 LYS 148 HG2 0.02 -0.09 -0.20 -0.04 1.46 1.15 1wbfA1 LYS 148 HG3 0.03 0.14 -0.02 -0.04 1.46 1.58 1wbfA1 LYS 148 HD2 0.02 0.00 0.09 -0.04 1.69 1.77 1wbfA1 LYS 148 HD3 0.01 0.11 0.08 -0.04 1.68 1.85 1wbfA1 LYS 148 HE2 0.01 -0.05 0.03 -0.04 2.99 2.95 1wbfA1 LYS 148 HE3 0.02 0.05 0.12 -0.04 2.99 3.14 1wbfA1 THR 149 H 0.01 0.25 0.19 -0.55 8.28 8.18 1wbfA1 THR 149 HA 0.02 0.29 0.92 -0.75 4.39 4.87 1wbfA1 THR 149 HB -0.17 0.06 0.04 -0.04 4.32 4.21 1wbfA1 THR 149 HG23 -0.13 -0.01 -0.22 -0.04 1.22 0.82 1wbfA1 VAL 150 H 0.11 0.51 0.25 -0.55 8.24 8.56 1wbfA1 VAL 150 HA 0.10 0.15 0.71 -0.75 4.13 4.34 1wbfA1 VAL 150 HB 0.11 0.01 -0.05 -0.04 2.12 2.15 1wbfA1 VAL 150 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 1wbfA1 VAL 150 HG23 0.20 0.05 0.06 -0.04 0.95 1.23 1wbfA1 PRO 151 HA 0.11 0.18 1.02 -0.51 4.44 5.24 1wbfA1 PRO 151 HB2 0.03 0.07 -0.01 -0.04 2.28 2.33 1wbfA1 PRO 151 HB3 0.07 0.11 0.06 -0.04 2.02 2.22 1wbfA1 PRO 151 HG2 0.12 -0.02 0.04 -0.04 2.03 2.13 1wbfA1 PRO 151 HG3 0.07 -0.00 0.05 -0.04 2.03 2.11 1wbfA1 PRO 151 HD2 0.12 0.05 0.25 -0.04 3.68 4.06 1wbfA1 PRO 151 HD3 0.08 0.12 0.12 -0.04 3.65 3.92 1wbfA1 PHE 152 H -0.32 0.55 0.02 -0.55 8.34 8.04 1wbfA1 PHE 152 HA -0.47 0.12 0.51 -0.75 4.62 4.03 1wbfA1 PHE 152 HB2 -1.04 -0.03 -0.07 -0.04 3.15 1.97 1wbfA1 PHE 152 HB3 -0.67 0.06 -0.28 -0.04 3.06 2.13 1wbfA1 PHE 152 HD2 0.09 0.04 -0.52 -0.04 7.28 6.85 1wbfA1 PHE 152 HE2 0.25 0.01 -0.31 -0.04 7.38 7.29 1wbfA1 PHE 152 HZ 0.28 -0.03 -0.20 -0.04 7.32 7.33 1wbfA1 THR 153 H 0.17 0.17 0.02 -0.55 8.28 8.09 1wbfA1 THR 153 HA -0.04 0.19 0.90 -0.75 4.39 4.68 1wbfA1 THR 153 HB 0.15 -0.05 0.13 -0.04 4.32 4.50 1wbfA1 THR 153 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 1wbfA1 LEU 154 H -0.03 0.20 0.04 -0.55 8.37 8.04 1wbfA1 LEU 154 HA -0.08 0.03 0.36 -0.75 4.35 3.90 1wbfA1 LEU 154 HB2 0.20 0.04 -0.02 -0.04 1.64 1.82 1wbfA1 LEU 154 HB3 0.02 0.02 0.01 -0.04 1.64 1.64 1wbfA1 LEU 154 HG 0.04 -0.02 -0.65 -0.04 1.64 0.97 1wbfA1 LEU 154 HD13 0.43 -0.03 -0.08 -0.04 0.93 1.21 1wbfA1 LEU 154 HD23 0.11 0.03 -0.12 -0.04 0.89 0.88 1wbfA1 ASP 155 H -0.74 0.17 0.02 -0.55 8.40 7.30 1wbfA1 ASP 155 HA -0.20 0.16 0.67 -0.75 4.63 4.50 1wbfA1 ASP 155 HB2 -0.52 0.04 0.08 -0.04 2.71 2.26 1wbfA1 ASP 155 HB3 -0.13 -0.03 0.12 -0.04 2.70 2.61 1wbfA1 ASN 156 H -0.06 0.29 -0.05 -0.55 8.53 8.16 1wbfA1 ASN 156 HA 0.01 0.13 0.52 -0.75 4.76 4.66 1wbfA1 ASN 156 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 1wbfA1 ASN 156 HB3 -0.02 0.01 0.18 -0.04 2.79 2.91 1wbfA1 ASN 156 HD21 -0.03 0.33 0.08 -0.04 7.03 7.37 1wbfA1 ASN 156 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 1wbfA1 GLY 157 H 0.03 0.57 0.31 -0.55 8.43 8.79 1wbfA1 GLY 157 HA2 0.01 -0.10 0.21 -0.51 4.01 3.62 1wbfA1 GLY 157 HA3 -0.00 0.10 0.45 -0.51 4.01 4.04 1wbfA1 GLY 158 H 0.01 0.29 -0.80 -0.55 8.43 7.38 1wbfA1 GLY 158 HA2 0.02 0.07 0.41 -0.51 4.01 4.00 1wbfA1 GLY 158 HA3 0.03 -0.04 0.24 -0.51 4.01 3.72 1wbfA1 ILE 159 H 0.04 0.06 0.19 -0.55 8.25 7.98 1wbfA1 ILE 159 HA -0.05 0.31 0.97 -0.75 4.18 4.65 1wbfA1 ILE 159 HB -0.02 -0.10 0.14 -0.04 1.89 1.87 1wbfA1 ILE 159 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.39 1wbfA1 ILE 159 HG13 -0.01 0.00 -0.02 -0.04 1.21 1.14 1wbfA1 ILE 159 HG23 -0.09 -0.00 -0.15 -0.04 0.93 0.64 1wbfA1 ILE 159 HD13 0.00 0.04 -0.22 -0.04 0.88 0.66 1wbfA1 ALA 160 H -0.39 0.53 0.39 -0.55 8.40 8.39 1wbfA1 ALA 160 HA -0.55 0.28 1.07 -0.75 4.34 4.38 1wbfA1 ALA 160 HB3 -1.34 -0.02 0.01 -0.04 1.41 0.01 1wbfA1 ASN 161 H -0.45 0.69 0.45 -0.55 8.53 8.67 1wbfA1 ASN 161 HA -0.30 0.21 1.16 -0.75 4.76 5.08 1wbfA1 ASN 161 HB2 -0.19 -0.03 0.15 -0.04 2.88 2.76 1wbfA1 ASN 161 HB3 -0.16 0.02 0.02 -0.04 2.79 2.63 1wbfA1 ASN 161 HD21 -0.07 -0.01 -0.06 -0.04 7.03 6.85 1wbfA1 ASN 161 HD22 -0.10 -0.01 -0.04 -0.04 7.74 7.56 1wbfA1 VAL 162 H -0.40 0.61 0.43 -0.55 8.24 8.33 1wbfA1 VAL 162 HA -0.24 0.44 1.25 -0.75 4.13 4.82 1wbfA1 VAL 162 HB -1.45 -0.05 0.10 -0.04 2.12 0.67 1wbfA1 VAL 162 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1wbfA1 VAL 162 HG23 -0.43 -0.02 -0.25 -0.04 0.95 0.21 1wbfA1 VAL 163 H -0.09 0.48 0.38 -0.55 8.24 8.45 1wbfA1 VAL 163 HA -0.05 0.32 1.13 -0.75 4.13 4.77 1wbfA1 VAL 163 HB -0.04 -0.06 0.16 -0.04 2.12 2.14 1wbfA1 VAL 163 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 1wbfA1 VAL 163 HG23 -0.06 -0.00 -0.12 -0.04 0.95 0.73 1wbfA1 ILE 164 H 0.01 0.64 0.34 -0.55 8.25 8.69 1wbfA1 ILE 164 HA -0.01 0.29 1.08 -0.75 4.18 4.79 1wbfA1 ILE 164 HB 0.10 -0.04 0.14 -0.04 1.89 2.04 1wbfA1 ILE 164 HG12 0.17 0.02 -0.02 -0.04 1.49 1.62 1wbfA1 ILE 164 HG13 0.13 -0.05 -0.43 -0.04 1.21 0.81 1wbfA1 ILE 164 HG23 0.20 -0.00 -0.19 -0.04 0.93 0.90 1wbfA1 ILE 164 HD13 0.35 -0.00 -0.10 -0.04 0.88 1.09 1wbfA1 LYS 165 H -0.32 0.65 0.34 -0.55 8.42 8.54 1wbfA1 LYS 165 HA -0.29 0.28 1.18 -0.75 4.32 4.73 1wbfA1 LYS 165 HB2 -0.31 -0.05 -0.02 -0.04 1.87 1.45 1wbfA1 LYS 165 HB3 -1.12 -0.05 0.11 -0.04 1.79 0.69 1wbfA1 LYS 165 HG2 -0.19 -0.06 -0.06 -0.04 1.46 1.11 1wbfA1 LYS 165 HG3 -0.21 0.19 0.22 -0.04 1.46 1.62 1wbfA1 LYS 165 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.55 1wbfA1 LYS 165 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 1wbfA1 LYS 165 HE2 0.21 -0.01 -0.04 -0.04 2.99 3.10 1wbfA1 LYS 165 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1wbfA1 TYR 166 H -0.54 0.68 0.39 -0.55 8.29 8.27 1wbfA1 TYR 166 HA -0.26 0.35 1.15 -0.75 4.56 5.04 1wbfA1 TYR 166 HB2 -0.89 0.00 -0.02 -0.04 3.06 2.11 1wbfA1 TYR 166 HB3 -1.47 -0.07 0.20 -0.04 2.98 1.60 1wbfA1 TYR 166 HD2 -0.03 0.04 -0.08 -0.04 7.15 7.04 1wbfA1 TYR 166 HE2 0.06 0.12 -0.09 -0.04 6.85 6.90 1wbfA1 ASP 167 H -0.37 0.57 0.23 -0.55 8.40 8.28 1wbfA1 ASP 167 HA -0.21 0.09 0.82 -0.75 4.63 4.58 1wbfA1 ASP 167 HB2 -0.01 0.07 0.06 -0.04 2.71 2.79 1wbfA1 ASP 167 HB3 -0.14 -0.04 0.24 -0.04 2.70 2.71 1wbfA1 ALA 168 H -0.18 0.23 0.19 -0.55 8.40 8.09 1wbfA1 ALA 168 HA -0.24 0.09 0.31 -0.75 4.34 3.75 1wbfA1 ALA 168 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1wbfA1 SER 169 H -0.09 0.05 -0.07 -0.55 8.46 7.80 1wbfA1 SER 169 HA -0.04 0.09 0.30 -0.75 4.49 4.08 1wbfA1 SER 169 HB2 -0.06 -0.05 0.03 -0.04 3.95 3.82 1wbfA1 SER 169 HB3 -0.04 0.05 0.03 -0.04 3.93 3.93 1wbfA1 THR 170 H -0.13 0.06 -0.20 -0.55 8.28 7.47 1wbfA1 THR 170 HA -0.06 0.22 0.86 -0.75 4.39 4.66 1wbfA1 THR 170 HB -0.07 0.02 0.05 -0.04 4.32 4.28 1wbfA1 THR 170 HG23 -0.06 -0.01 -0.05 -0.04 1.22 1.06 1wbfA1 LYS 171 H -0.20 0.44 -0.04 -0.55 8.42 8.06 1wbfA1 LYS 171 HA -0.14 0.06 0.30 -0.75 4.32 3.79 1wbfA1 LYS 171 HB2 -0.00 0.27 -0.03 -0.04 1.87 2.06 1wbfA1 LYS 171 HB3 0.07 -0.18 0.07 -0.04 1.79 1.71 1wbfA1 LYS 171 HG2 0.04 -0.13 -0.06 -0.04 1.46 1.27 1wbfA1 LYS 171 HG3 0.06 0.04 0.04 -0.04 1.46 1.56 1wbfA1 LYS 171 HD2 -0.01 0.09 -0.08 -0.04 1.69 1.65 1wbfA1 LYS 171 HD3 -0.03 -0.01 -0.49 -0.04 1.68 1.12 1wbfA1 LYS 171 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 1wbfA1 LYS 171 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.91 1wbfA1 ILE 172 H -0.17 0.05 -0.14 -0.55 8.25 7.44 1wbfA1 ILE 172 HA 0.05 0.24 0.83 -0.75 4.18 4.54 1wbfA1 ILE 172 HB -0.06 -0.11 0.08 -0.04 1.89 1.76 1wbfA1 ILE 172 HG12 -0.03 0.05 -0.14 -0.04 1.49 1.32 1wbfA1 ILE 172 HG13 -0.06 0.04 -0.23 -0.04 1.21 0.92 1wbfA1 ILE 172 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1wbfA1 ILE 172 HD13 -0.10 -0.01 -0.05 -0.04 0.88 0.68 1wbfA1 LEU 173 H 0.15 0.73 0.36 -0.55 8.37 9.06 1wbfA1 LEU 173 HA 0.19 0.22 0.98 -0.75 4.35 4.98 1wbfA1 LEU 173 HB2 0.26 -0.00 0.05 -0.04 1.64 1.91 1wbfA1 LEU 173 HB3 0.15 -0.00 0.22 -0.04 1.64 1.97 1wbfA1 LEU 173 HG 0.13 -0.00 -0.19 -0.04 1.64 1.53 1wbfA1 LEU 173 HD13 0.16 0.02 -0.12 -0.04 0.93 0.95 1wbfA1 LEU 173 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1wbfA1 HIS 174 H -0.09 0.63 0.29 -0.55 8.41 8.69 1wbfA1 HIS 174 HA 0.04 0.24 1.17 -0.75 4.63 5.32 1wbfA1 HIS 174 HB2 0.01 0.01 -0.03 -0.04 3.26 3.21 1wbfA1 HIS 174 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 1wbfA1 HIS 174 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 1wbfA1 HIS 174 HE1 -0.11 -0.08 -0.10 -0.04 7.75 7.42 1wbfA1 VAL 175 H 0.12 0.71 0.38 -0.55 8.24 8.90 1wbfA1 VAL 175 HA 0.05 0.26 1.22 -0.75 4.13 4.91 1wbfA1 VAL 175 HB 0.09 0.01 0.10 -0.04 2.12 2.27 1wbfA1 VAL 175 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 1wbfA1 VAL 175 HG23 0.10 -0.01 -0.19 -0.04 0.95 0.81 1wbfA1 VAL 176 H 0.03 0.79 0.45 -0.55 8.24 8.96 1wbfA1 VAL 176 HA 0.05 0.31 1.19 -0.75 4.13 4.93 1wbfA1 VAL 176 HB -0.03 -0.14 0.20 -0.04 2.12 2.12 1wbfA1 VAL 176 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.84 1wbfA1 VAL 176 HG23 0.03 0.01 -0.10 -0.04 0.95 0.85 1wbfA1 LEU 177 H 0.06 0.63 0.35 -0.55 8.37 8.87 1wbfA1 LEU 177 HA -0.17 0.31 1.06 -0.75 4.35 4.80 1wbfA1 LEU 177 HB2 0.11 0.00 -0.09 -0.04 1.64 1.62 1wbfA1 LEU 177 HB3 0.10 -0.01 0.10 -0.04 1.64 1.79 1wbfA1 LEU 177 HG -0.37 -0.03 -0.32 -0.04 1.64 0.89 1wbfA1 LEU 177 HD13 -0.60 0.02 -0.08 -0.04 0.93 0.22 1wbfA1 LEU 177 HD23 -0.55 -0.01 -0.17 -0.04 0.89 0.13 1wbfA1 VAL 178 H -0.32 0.64 0.36 -0.55 8.24 8.37 1wbfA1 VAL 178 HA -0.08 0.33 1.07 -0.75 4.13 4.70 1wbfA1 VAL 178 HB -0.15 -0.08 0.08 -0.04 2.12 1.93 1wbfA1 VAL 178 HG13 -0.05 0.02 -0.18 -0.04 0.97 0.72 1wbfA1 VAL 178 HG23 -0.07 -0.00 -0.16 -0.04 0.95 0.68 1wbfA1 PHE 179 H 0.09 0.55 0.11 -0.55 8.34 8.54 1wbfA1 PHE 179 HA -0.08 0.32 0.99 -0.75 4.62 5.11 1wbfA1 PHE 179 HB2 0.07 -0.01 0.22 -0.04 3.15 3.38 1wbfA1 PHE 179 HB3 0.02 -0.10 0.15 -0.04 3.06 3.09 1wbfA1 PHE 179 HD2 0.10 0.10 -0.07 -0.04 7.28 7.37 1wbfA1 PHE 179 HE2 -0.05 0.02 -0.18 -0.04 7.38 7.12 1wbfA1 PHE 179 HZ 0.02 -0.00 -0.15 -0.04 7.32 7.14 1wbfA1 PRO 180 HA 0.02 0.09 0.44 -0.51 4.44 4.48 1wbfA1 PRO 180 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 1wbfA1 PRO 180 HB3 -0.02 0.04 0.06 -0.04 2.02 2.07 1wbfA1 PRO 180 HG2 0.01 -0.05 0.13 -0.04 2.03 2.07 1wbfA1 PRO 180 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 1wbfA1 PRO 180 HD2 -0.01 0.46 0.33 -0.04 3.68 4.42 1wbfA1 PRO 180 HD3 -0.08 0.12 -0.09 -0.04 3.65 3.56 1wbfA1 SER 181 H 0.05 0.13 -0.05 -0.55 8.46 8.05 1wbfA1 SER 181 HA 0.02 0.08 0.34 -0.75 4.49 4.18 1wbfA1 SER 181 HB2 0.03 -0.03 0.04 -0.04 3.95 3.95 1wbfA1 SER 181 HB3 0.02 0.05 0.05 -0.04 3.93 4.00 1wbfA1 LEU 182 H 0.09 0.08 -0.32 -0.55 8.37 7.67 1wbfA1 LEU 182 HA 0.03 0.15 0.71 -0.75 4.35 4.49 1wbfA1 LEU 182 HB2 0.08 -0.07 0.12 -0.04 1.64 1.73 1wbfA1 LEU 182 HB3 0.10 -0.11 0.02 -0.04 1.64 1.61 1wbfA1 LEU 182 HG 0.02 0.02 0.06 -0.04 1.64 1.70 1wbfA1 LEU 182 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1wbfA1 LEU 182 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.72 1wbfA1 GLY 183 H 0.07 0.37 0.01 -0.55 8.43 8.34 1wbfA1 GLY 183 HA2 0.02 0.01 0.32 -0.51 4.01 3.84 1wbfA1 GLY 183 HA3 0.02 0.11 0.59 -0.51 4.01 4.22 1wbfA1 THR 184 H 0.11 0.04 -0.26 -0.55 8.28 7.61 1wbfA1 THR 184 HA -0.05 0.11 0.52 -0.75 4.39 4.22 1wbfA1 THR 184 HB -0.01 0.04 -0.05 -0.04 4.32 4.25 1wbfA1 THR 184 HG23 0.08 0.03 -0.03 -0.04 1.22 1.27 1wbfA1 ILE 185 H -0.28 0.23 0.21 -0.55 8.25 7.86 1wbfA1 ILE 185 HA -0.08 0.22 1.03 -0.75 4.18 4.61 1wbfA1 ILE 185 HB -0.10 -0.02 0.12 -0.04 1.89 1.85 1wbfA1 ILE 185 HG12 -0.04 -0.01 -0.06 -0.04 1.49 1.34 1wbfA1 ILE 185 HG13 -0.05 0.06 -0.46 -0.04 1.21 0.72 1wbfA1 ILE 185 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1wbfA1 ILE 185 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1wbfA1 TYR 186 H 0.08 0.64 0.37 -0.55 8.29 8.84 1wbfA1 TYR 186 HA 0.08 0.15 0.96 -0.75 4.56 5.00 1wbfA1 TYR 186 HB2 0.06 -0.04 0.09 -0.04 3.06 3.13 1wbfA1 TYR 186 HB3 0.14 0.06 -0.04 -0.04 2.98 3.09 1wbfA1 TYR 186 HD2 0.14 0.08 -0.07 -0.04 7.15 7.26 1wbfA1 TYR 186 HE2 0.30 0.03 -0.06 -0.04 6.85 7.09 1wbfA1 THR 187 H 0.15 0.24 0.21 -0.55 8.28 8.33 1wbfA1 THR 187 HA 0.10 0.33 1.06 -0.75 4.39 5.12 1wbfA1 THR 187 HB 0.04 -0.02 -0.16 -0.04 4.32 4.14 1wbfA1 THR 187 HG23 0.05 -0.00 0.02 -0.04 1.22 1.25 1wbfA1 ILE 188 H 0.09 0.49 0.31 -0.55 8.25 8.59 1wbfA1 ILE 188 HA 0.08 0.12 0.75 -0.75 4.18 4.37 1wbfA1 ILE 188 HB 0.11 0.04 -0.31 -0.04 1.89 1.69 1wbfA1 ILE 188 HG12 0.06 0.01 -0.15 -0.04 1.49 1.37 1wbfA1 ILE 188 HG13 0.07 0.07 -0.07 -0.04 1.21 1.24 1wbfA1 ILE 188 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1wbfA1 ILE 188 HD13 0.06 -0.03 -0.41 -0.04 0.88 0.46 1wbfA1 ALA 189 H 0.06 0.25 0.20 -0.55 8.40 8.36 1wbfA1 ALA 189 HA 0.09 0.29 0.93 -0.75 4.34 4.90 1wbfA1 ALA 189 HB3 0.06 -0.02 -0.01 -0.04 1.41 1.39 1wbfA1 ASP 190 H 0.08 0.54 0.36 -0.55 8.40 8.83 1wbfA1 ASP 190 HA 0.04 0.08 0.62 -0.75 4.63 4.62 1wbfA1 ASP 190 HB2 0.05 0.01 -0.35 -0.04 2.71 2.37 1wbfA1 ASP 190 HB3 0.06 -0.01 -0.10 -0.04 2.70 2.60 1wbfA1 ILE 191 H 0.03 0.15 0.18 -0.55 8.25 8.06 1wbfA1 ILE 191 HA 0.06 0.34 0.90 -0.75 4.18 4.72 1wbfA1 ILE 191 HB 0.02 -0.05 0.18 -0.04 1.89 1.99 1wbfA1 ILE 191 HG12 0.00 0.08 0.01 -0.04 1.49 1.54 1wbfA1 ILE 191 HG13 0.01 -0.04 -0.09 -0.04 1.21 1.05 1wbfA1 ILE 191 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 1wbfA1 ILE 191 HD13 0.00 -0.02 0.03 -0.04 0.88 0.86 1wbfA1 VAL 192 H 0.16 0.70 0.27 -0.55 8.24 8.82 1wbfA1 VAL 192 HA 0.04 0.12 0.80 -0.75 4.13 4.34 1wbfA1 VAL 192 HB 0.13 -0.01 0.02 -0.04 2.12 2.22 1wbfA1 VAL 192 HG13 0.00 -0.02 -0.25 -0.04 0.97 0.65 1wbfA1 VAL 192 HG23 0.05 -0.00 -0.34 -0.04 0.95 0.62 1wbfA1 ASP 193 H 0.02 0.21 0.04 -0.55 8.40 8.12 1wbfA1 ASP 193 HA 0.10 0.16 0.76 -0.75 4.63 4.90 1wbfA1 ASP 193 HB2 0.00 0.08 0.08 -0.04 2.71 2.83 1wbfA1 ASP 193 HB3 -0.03 -0.00 0.21 -0.04 2.70 2.84 1wbfA1 LEU 194 H 0.07 0.32 0.09 -0.55 8.37 8.30 1wbfA1 LEU 194 HA -0.05 0.04 0.18 -0.75 4.35 3.77 1wbfA1 LEU 194 HB2 0.03 0.03 -0.01 -0.04 1.64 1.64 1wbfA1 LEU 194 HB3 0.03 0.04 -0.01 -0.04 1.64 1.66 1wbfA1 LEU 194 HG -0.62 0.05 0.02 -0.04 1.64 1.05 1wbfA1 LEU 194 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.84 1wbfA1 LEU 194 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.54 1wbfA1 LYS 195 H -0.18 0.01 -0.48 -0.55 8.42 7.21 1wbfA1 LYS 195 HA -0.93 0.21 0.45 -0.75 4.32 3.30 1wbfA1 LYS 195 HB2 -0.33 -0.06 0.00 -0.04 1.87 1.44 1wbfA1 LYS 195 HB3 -0.72 0.05 -0.09 -0.04 1.79 0.98 1wbfA1 LYS 195 HG2 -1.17 0.03 -0.12 -0.04 1.46 0.16 1wbfA1 LYS 195 HG3 -0.36 -0.08 -0.08 -0.04 1.46 0.89 1wbfA1 LYS 195 HD2 -0.13 0.08 -0.11 -0.04 1.69 1.50 1wbfA1 LYS 195 HD3 -0.17 -0.04 -0.03 -0.04 1.68 1.40 1wbfA1 LYS 195 HE2 -0.31 -0.03 -0.06 -0.04 2.99 2.55 1wbfA1 LYS 195 HE3 -0.50 -0.02 -0.08 -0.04 2.99 2.35 1wbfA1 GLN 196 H -0.16 0.18 -0.06 -0.55 8.47 7.89 1wbfA1 GLN 196 HA -0.12 0.12 0.48 -0.75 4.36 4.09 1wbfA1 GLN 196 HB2 -0.07 0.03 0.03 -0.04 2.15 2.10 1wbfA1 GLN 196 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1wbfA1 GLN 196 HG2 -0.09 0.03 -0.01 -0.04 2.40 2.28 1wbfA1 GLN 196 HG3 -0.11 -0.09 0.02 -0.04 2.39 2.17 1wbfA1 GLN 196 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 1wbfA1 GLN 196 HE22 -0.05 -0.04 0.03 -0.04 7.69 7.58 1wbfA1 VAL 197 H -0.08 0.06 -0.51 -0.55 8.24 7.16 1wbfA1 VAL 197 HA -0.03 0.16 0.81 -0.75 4.13 4.32 1wbfA1 VAL 197 HB -0.03 -0.01 -0.03 -0.04 2.12 2.01 1wbfA1 VAL 197 HG13 -0.04 -0.00 -0.26 -0.04 0.97 0.63 1wbfA1 VAL 197 HG23 -0.06 -0.02 -0.13 -0.04 0.95 0.70 1wbfA1 LEU 198 H 0.03 0.41 0.01 -0.55 8.37 8.28 1wbfA1 LEU 198 HA 0.13 0.23 0.91 -0.75 4.35 4.86 1wbfA1 LEU 198 HB2 0.19 0.05 -0.03 -0.04 1.64 1.82 1wbfA1 LEU 198 HB3 0.18 0.10 -0.09 -0.04 1.64 1.79 1wbfA1 LEU 198 HG 0.06 -0.15 -0.25 -0.04 1.64 1.25 1wbfA1 LEU 198 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 1wbfA1 LEU 198 HD23 0.11 0.01 -0.30 -0.04 0.89 0.67 1wbfA1 PRO 199 HA 0.35 0.09 0.50 -0.51 4.44 4.86 1wbfA1 PRO 199 HB2 0.05 -0.09 0.13 -0.04 2.28 2.32 1wbfA1 PRO 199 HB3 0.11 0.04 0.12 -0.04 2.02 2.24 1wbfA1 PRO 199 HG2 0.09 0.22 0.08 -0.04 2.03 2.38 1wbfA1 PRO 199 HG3 0.09 0.04 0.14 -0.04 2.03 2.26 1wbfA1 PRO 199 HD2 0.15 0.08 0.15 -0.04 3.68 4.01 1wbfA1 PRO 199 HD3 0.14 0.18 0.16 -0.04 3.65 4.09 1wbfA1 GLU 200 H -0.22 0.08 0.14 -0.55 8.60 8.05 1wbfA1 GLU 200 HA -1.31 0.04 0.32 -0.75 4.29 2.59 1wbfA1 GLU 200 HB2 -0.39 -0.03 0.15 -0.04 2.09 1.77 1wbfA1 GLU 200 HB3 -0.43 0.02 0.00 -0.04 1.99 1.54 1wbfA1 GLU 200 HG2 -1.74 0.10 -0.10 -0.04 2.34 0.56 1wbfA1 GLU 200 HG3 -1.29 0.02 0.03 -0.04 2.34 1.05 1wbfA1 SER 201 H -0.09 0.10 -0.14 -0.55 8.46 7.78 1wbfA1 SER 201 HA -0.03 0.22 1.14 -0.75 4.49 5.07 1wbfA1 SER 201 HB2 -0.04 -0.06 0.05 -0.04 3.95 3.86 1wbfA1 SER 201 HB3 -0.02 0.06 -0.01 -0.04 3.93 3.92 1wbfA1 VAL 202 H 0.02 0.48 0.32 -0.55 8.24 8.51 1wbfA1 VAL 202 HA 0.04 0.21 0.87 -0.75 4.13 4.49 1wbfA1 VAL 202 HB 0.03 0.08 0.14 -0.04 2.12 2.32 1wbfA1 VAL 202 HG13 0.10 -0.01 -0.40 -0.04 0.97 0.61 1wbfA1 VAL 202 HG23 0.02 -0.04 -0.16 -0.04 0.95 0.73 1wbfA1 ASN 203 H 0.01 0.69 0.29 -0.55 8.53 8.97 1wbfA1 ASN 203 HA -0.03 0.15 0.82 -0.75 4.76 4.95 1wbfA1 ASN 203 HB2 0.02 0.12 -0.06 -0.04 2.88 2.92 1wbfA1 ASN 203 HB3 -0.05 0.02 -0.10 -0.04 2.79 2.61 1wbfA1 ASN 203 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.86 1wbfA1 ASN 203 HD22 0.02 0.05 -0.09 -0.04 7.74 7.69 1wbfA1 VAL 204 H -0.08 0.23 0.24 -0.55 8.24 8.08 1wbfA1 VAL 204 HA -0.54 0.44 1.05 -0.75 4.13 4.32 1wbfA1 VAL 204 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1wbfA1 VAL 204 HG13 -0.29 -0.01 -0.14 -0.04 0.97 0.49 1wbfA1 VAL 204 HG23 -0.17 -0.02 0.03 -0.04 0.95 0.74 1wbfA1 GLY 205 H -1.14 0.47 0.35 -0.55 8.43 7.57 1wbfA1 GLY 205 HA2 -0.78 -0.05 0.40 -0.51 4.01 3.06 1wbfA1 GLY 205 HA3 -0.47 0.26 0.78 -0.51 4.01 4.06 1wbfA1 PHE 206 H -0.09 0.50 0.43 -0.55 8.34 8.62 1wbfA1 PHE 206 HA -0.11 0.32 1.22 -0.75 4.62 5.30 1wbfA1 PHE 206 HB2 -0.22 -0.08 0.01 -0.04 3.15 2.81 1wbfA1 PHE 206 HB3 -0.19 0.05 0.12 -0.04 3.06 3.00 1wbfA1 PHE 206 HD2 -0.50 0.04 -0.06 -0.04 7.28 6.72 1wbfA1 PHE 206 HE2 -1.91 -0.01 -0.12 -0.04 7.38 5.29 1wbfA1 PHE 206 HZ -1.64 0.01 -0.09 -0.04 7.32 5.56 1wbfA1 SER 207 H 0.17 0.48 0.38 -0.55 8.46 8.93 1wbfA1 SER 207 HA 0.06 0.25 0.96 -0.75 4.49 5.00 1wbfA1 SER 207 HB2 -0.09 -0.07 -0.32 -0.04 3.95 3.43 1wbfA1 SER 207 HB3 -0.06 -0.03 -0.12 -0.04 3.93 3.68 1wbfA1 ALA 208 H -0.01 0.57 0.42 -0.55 8.40 8.83 1wbfA1 ALA 208 HA -0.07 0.24 0.93 -0.75 4.34 4.69 1wbfA1 ALA 208 HB3 -0.26 -0.03 -0.02 -0.04 1.41 1.06 1wbfA1 ALA 209 H -0.20 0.50 0.36 -0.55 8.40 8.53 1wbfA1 ALA 209 HA -0.02 0.27 0.96 -0.75 4.34 4.79 1wbfA1 ALA 209 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.33 1wbfA1 THR 210 H 0.02 0.61 0.40 -0.55 8.28 8.76 1wbfA1 THR 210 HA 0.15 0.26 0.82 -0.75 4.39 4.87 1wbfA1 THR 210 HB 0.15 0.05 0.26 -0.04 4.32 4.74 1wbfA1 THR 210 HG23 0.23 0.01 0.06 -0.04 1.22 1.48 1wbfA1 GLY 211 H 0.04 0.42 0.00 -0.55 8.43 8.35 1wbfA1 GLY 211 HA2 -0.17 -0.09 0.30 -0.51 4.01 3.55 1wbfA1 GLY 211 HA3 -0.01 0.26 0.38 -0.51 4.01 4.14 1wbfA1 ASP 212 H -0.17 0.10 0.19 -0.55 8.40 7.97 1wbfA1 ASP 212 HA -0.30 0.22 0.90 -0.75 4.63 4.70 1wbfA1 ASP 212 HB2 -0.16 -0.04 0.11 -0.04 2.71 2.58 1wbfA1 ASP 212 HB3 -0.16 -0.04 0.04 -0.04 2.70 2.50 1wbfA1 PRO 213 HA -1.30 0.07 0.34 -0.51 4.44 3.04 1wbfA1 PRO 213 HB2 -0.40 0.06 0.04 -0.04 2.28 1.95 1wbfA1 PRO 213 HB3 -1.45 0.08 0.10 -0.04 2.02 0.71 1wbfA1 PRO 213 HG2 -0.31 0.01 0.09 -0.04 2.03 1.78 1wbfA1 PRO 213 HG3 -0.42 0.12 0.10 -0.04 2.03 1.79 1wbfA1 PRO 213 HD2 -0.37 0.07 0.28 -0.04 3.68 3.62 1wbfA1 PRO 213 HD3 -0.74 0.19 0.28 -0.04 3.65 3.33 1wbfA1 SER 214 H -0.20 0.08 -0.39 -0.55 8.46 7.40 1wbfA1 SER 214 HA -0.04 0.11 0.29 -0.75 4.49 4.10 1wbfA1 SER 214 HB2 -0.04 0.06 0.09 -0.04 3.95 4.02 1wbfA1 SER 214 HB3 -0.07 0.01 0.05 -0.04 3.93 3.87 1wbfA1 GLY 215 H -0.04 0.34 -0.65 -0.55 8.43 7.54 1wbfA1 GLY 215 HA2 0.04 0.15 0.72 -0.51 4.01 4.41 1wbfA1 GLY 215 HA3 0.04 -0.00 0.28 -0.51 4.01 3.81 1wbfA1 LYS 216 H 0.19 0.42 -0.04 -0.55 8.42 8.44 1wbfA1 LYS 216 HA 0.28 0.03 0.29 -0.75 4.32 4.17 1wbfA1 GLN 217 H 0.27 0.10 -0.43 -0.55 8.47 7.87 1wbfA1 GLN 217 HA -0.03 0.16 0.91 -0.75 4.36 4.65 1wbfA1 GLN 217 HB2 0.15 -0.00 0.02 -0.04 2.15 2.28 1wbfA1 GLN 217 HB3 -0.01 -0.04 -0.03 -0.04 2.02 1.89 1wbfA1 GLN 217 HG2 0.07 0.13 -0.31 -0.04 2.40 2.26 1wbfA1 GLN 217 HG3 0.07 0.02 -0.06 -0.04 2.39 2.38 1wbfA1 GLN 217 HE21 -0.05 -0.05 0.06 -0.04 6.97 6.88 1wbfA1 GLN 217 HE22 -0.01 0.33 0.04 -0.04 7.69 8.00 1wbfA1 ARG 218 H -0.30 0.24 0.05 -0.55 8.46 7.90 1wbfA1 ARG 218 HA -0.44 0.11 0.51 -0.75 4.34 3.76 1wbfA1 ASN 219 H -0.20 0.07 -0.23 -0.55 8.53 7.62 1wbfA1 ASN 219 HA -0.38 0.13 0.46 -0.75 4.76 4.21 1wbfA1 ASN 219 HB2 -0.15 -0.05 0.13 -0.04 2.88 2.77 1wbfA1 ASN 219 HB3 -0.03 0.21 0.16 -0.04 2.79 3.08 1wbfA1 ASN 219 HD21 -0.21 -0.06 0.02 -0.04 7.03 6.74 1wbfA1 ASN 219 HD22 -0.12 0.20 0.09 -0.04 7.74 7.86 1wbfA1 ALA 220 H 0.06 0.18 -0.89 -0.55 8.40 7.20 1wbfA1 ALA 220 HA 0.12 0.41 0.75 -0.75 4.34 4.87 1wbfA1 ALA 220 HB3 0.07 -0.03 0.08 -0.04 1.41 1.50 1wbfA1 THR 221 H 0.17 0.49 -0.01 -0.55 8.28 8.39 1wbfA1 THR 221 HA 0.14 0.20 0.60 -0.75 4.39 4.57 1wbfA1 THR 221 HB 0.22 0.06 -0.28 -0.04 4.32 4.28 1wbfA1 THR 221 HG23 0.33 0.01 -0.29 -0.04 1.22 1.22 1wbfA1 GLU 222 H 0.06 0.42 0.24 -0.55 8.60 8.77 1wbfA1 GLU 222 HA -0.06 0.14 0.51 -0.75 4.29 4.12 1wbfA1 GLU 222 HB2 -0.11 -0.01 -0.05 -0.04 2.09 1.88 1wbfA1 GLU 222 HB3 -0.01 0.12 -0.00 -0.04 1.99 2.05 1wbfA1 GLU 222 HG2 0.03 0.00 -0.35 -0.04 2.34 1.99 1wbfA1 GLU 222 HG3 -0.63 0.12 -0.40 -0.04 2.34 1.39 1wbfA1 THR 223 H -0.14 0.32 0.28 -0.55 8.28 8.19 1wbfA1 THR 223 HA -0.10 0.18 0.77 -0.75 4.39 4.48 1wbfA1 THR 223 HB -0.03 -0.02 0.05 -0.04 4.32 4.28 1wbfA1 THR 223 HG23 -0.05 0.05 -0.04 -0.04 1.22 1.14 1wbfA1 HIS 224 H 0.01 0.13 -0.06 -0.55 8.41 7.95 1wbfA1 HIS 224 HA 0.02 0.20 0.65 -0.75 4.63 4.74 1wbfA1 HIS 224 HB2 -0.01 -0.14 0.12 -0.04 3.26 3.19 1wbfA1 HIS 224 HB3 -0.04 0.04 0.03 -0.04 3.20 3.18 1wbfA1 HIS 224 HD2 0.02 -0.02 -0.15 -0.04 6.97 6.77 1wbfA1 HIS 224 HE1 0.07 0.08 -0.05 -0.04 7.75 7.81 1wbfA1 ASP 225 H 0.07 0.63 0.22 -0.55 8.40 8.76 1wbfA1 ASP 225 HA -0.02 0.30 1.09 -0.75 4.63 5.25 1wbfA1 ASP 225 HB2 0.05 -0.02 0.05 -0.04 2.71 2.75 1wbfA1 ASP 225 HB3 0.03 0.05 -0.05 -0.04 2.70 2.68 1wbfA1 ILE 226 H -0.09 0.63 0.38 -0.55 8.25 8.63 1wbfA1 ILE 226 HA 0.04 0.19 0.98 -0.75 4.18 4.64 1wbfA1 ILE 226 HB -0.40 -0.06 0.11 -0.04 1.89 1.50 1wbfA1 ILE 226 HG12 -0.39 -0.01 -0.14 -0.04 1.49 0.91 1wbfA1 ILE 226 HG13 -1.19 0.00 -0.09 -0.04 1.21 -0.11 1wbfA1 ILE 226 HG23 -0.09 0.00 -0.12 -0.04 0.93 0.68 1wbfA1 ILE 226 HD13 -0.43 0.03 -0.18 -0.04 0.88 0.26 1wbfA1 LEU 227 H 0.18 0.65 0.37 -0.55 8.37 9.02 1wbfA1 LEU 227 HA 0.21 0.13 0.93 -0.75 4.35 4.87 1wbfA1 LEU 227 HB2 0.09 -0.01 0.10 -0.04 1.64 1.78 1wbfA1 LEU 227 HB3 0.07 0.06 0.00 -0.04 1.64 1.73 1wbfA1 LEU 227 HG 0.06 0.02 -0.08 -0.04 1.64 1.60 1wbfA1 LEU 227 HD13 0.08 0.01 -0.41 -0.04 0.93 0.57 1wbfA1 LEU 227 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 1wbfA1 SER 228 H 0.25 0.14 0.35 -0.55 8.46 8.65 1wbfA1 SER 228 HA -0.12 0.17 0.55 -0.75 4.49 4.34 1wbfA1 SER 228 HB2 0.09 0.07 0.15 -0.04 3.95 4.22 1wbfA1 SER 228 HB3 0.02 0.25 -0.09 -0.04 3.93 4.07 1wbfA1 TRP 229 H 0.35 0.55 0.30 -0.55 7.97 8.62 1wbfA1 TRP 229 HA 0.38 0.33 1.01 -0.75 4.62 5.60 1wbfA1 TRP 229 HB2 0.61 0.04 -0.28 -0.04 3.23 3.56 1wbfA1 TRP 229 HB3 0.73 -0.07 -0.04 -0.04 3.23 3.80 1wbfA1 TRP 229 HD1 0.43 0.18 0.10 -0.04 7.22 7.89 1wbfA1 TRP 229 HE1 0.17 -0.02 -0.08 -0.04 10.20 10.23 1wbfA1 TRP 229 HE3 0.54 -0.04 -0.16 -0.04 7.59 7.89 1wbfA1 TRP 229 HZ2 0.10 -0.01 -0.15 -0.04 7.44 7.34 1wbfA1 TRP 229 HZ3 0.18 -0.00 -0.21 -0.04 7.13 7.06 1wbfA1 TRP 229 HH2 -0.02 0.07 -0.18 -0.04 7.19 7.03 1wbfA1 SER 230 H 0.38 0.63 0.47 -0.55 8.46 9.39 1wbfA1 SER 230 HA -0.28 0.28 1.08 -0.75 4.49 4.81 1wbfA1 SER 230 HB2 -0.16 0.08 0.20 -0.04 3.95 4.03 1wbfA1 SER 230 HB3 -0.04 -0.11 0.07 -0.04 3.93 3.81 1wbfA1 PHE 231 H -0.79 0.58 0.46 -0.55 8.34 8.03 1wbfA1 PHE 231 HA -0.30 0.24 0.98 -0.75 4.62 4.78 1wbfA1 PHE 231 HB2 -0.76 0.01 -0.16 -0.04 3.15 2.20 1wbfA1 PHE 231 HB3 -2.43 -0.05 0.01 -0.04 3.06 0.55 1wbfA1 PHE 231 HD2 -0.15 -0.03 -0.20 -0.04 7.28 6.86 1wbfA1 PHE 231 HE2 -0.10 -0.02 -0.16 -0.04 7.38 7.06 1wbfA1 PHE 231 HZ -0.36 0.00 -0.14 -0.04 7.32 6.78 1wbfA1 SER 232 H -0.83 0.57 0.43 -0.55 8.46 8.09 1wbfA1 SER 232 HA -0.22 0.37 0.99 -0.75 4.49 4.88 1wbfA1 SER 232 HB2 -0.21 -0.04 -0.11 -0.04 3.95 3.55 1wbfA1 SER 232 HB3 -0.20 -0.07 0.12 -0.04 3.93 3.73 1wbfA1 ALA 233 H -0.05 0.65 0.38 -0.55 8.40 8.83 1wbfA1 ALA 233 HA -0.01 0.22 0.91 -0.75 4.34 4.71 1wbfA1 ALA 233 HB3 0.14 -0.01 0.01 -0.04 1.41 1.51 1wbfA1 SER 234 H 0.07 0.52 0.36 -0.55 8.46 8.87 1wbfA1 SER 234 HA 0.05 0.41 1.21 -0.75 4.49 5.40 1wbfA1 SER 234 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 1wbfA1 SER 234 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.76 1wbfA1 LEU 235 H 0.06 0.86 0.22 -0.55 8.37 8.96 1wbfA1 LEU 235 HA 0.09 0.07 0.76 -0.75 4.35 4.52 1wbfA1 LEU 235 HB2 0.10 0.05 -0.04 -0.04 1.64 1.71 1wbfA1 LEU 235 HB3 0.07 0.08 0.16 -0.04 1.64 1.91 1wbfA1 LEU 235 HG 0.07 -0.08 -0.24 -0.04 1.64 1.35 1wbfA1 LEU 235 HD13 0.14 0.00 -0.25 -0.04 0.93 0.78 1wbfA1 LEU 235 HD23 0.06 0.03 -0.20 -0.04 0.89 0.73 1wbfA1 PRO 236 HA 0.03 0.11 0.46 -0.51 4.44 4.54 1wbfA1 PRO 236 HB2 0.03 0.02 -0.02 -0.04 2.28 2.27 1wbfA1 PRO 236 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1wbfA1 PRO 236 HG2 0.06 -0.15 0.07 -0.04 2.03 1.96 1wbfA1 PRO 236 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 1wbfA1 PRO 236 HD2 0.08 0.13 0.12 -0.04 3.68 3.97 1wbfA1 PRO 236 HD3 0.05 0.14 -0.03 -0.04 3.65 3.77 1wbfA1 GLY 237 H 0.06 0.11 -0.15 -0.55 8.43 7.89 1wbfA1 GLY 237 HA2 0.03 0.24 0.53 -0.51 4.01 4.30 1wbfA1 GLY 237 HA3 0.05 -0.02 0.12 -0.51 4.01 3.65