============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 16 0.840 -0.800 15.136 4.474 -99.200 -91.000 TRP 25 1.040 -2.870 17.532 14.259 -99.200 -91.000 TRP6 25 1.020 -4.458 19.047 13.388 -99.200 -91.000 TYR 26 0.840 4.162 22.448 15.999 -99.200 -91.000 HIS 36 0.900 4.610 18.537 19.445 -99.200 -91.000 HIS 48 0.900 -1.236 6.502 22.435 -99.200 -91.000 TYR 78 0.840 -6.268 23.697 18.604 -99.200 -91.000 PHE 79 1.000 -1.855 27.862 12.171 -99.200 -91.000 TYR 89 0.840 17.679 17.093 7.246 -99.200 -91.000 TYR 91 0.840 8.482 18.533 10.535 -99.200 -91.000 PHE 93 1.000 3.811 25.292 10.902 -99.200 -91.000 TYR 113 0.840 -23.087 45.886 37.422 -99.200 -91.000 PHE 125 1.000 -23.946 43.319 27.999 -99.200 -91.000 PHE 128 1.000 -21.974 39.526 27.733 -99.200 -91.000 TYR 143 0.840 -11.716 54.814 21.226 -99.200 -91.000 PHE 157 1.000 -19.963 33.543 38.359 -99.200 -91.000 TRP 165 1.040 -12.022 53.713 26.472 -99.200 -91.000 TRP6 165 1.020 -11.265 51.560 25.864 -99.200 -91.000 PHE 171 1.000 -19.480 56.361 27.205 -99.200 -91.000 PHE 177 1.000 -21.787 48.093 26.424 -99.200 -91.000 PHE 187 1.000 -28.899 49.754 31.852 -99.200 -91.000 PHE 188 1.000 -32.248 50.805 40.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wbjG1 ALA 10 HA 0.02 -0.09 0.29 -0.75 4.34 3.80 2wbjG1 ALA 10 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 2wbjG1 LEU 11 H 0.02 0.11 0.17 -0.55 8.37 8.12 2wbjG1 LEU 11 HA 0.02 0.30 0.96 -0.75 4.35 4.88 2wbjG1 LEU 11 HB2 0.02 -0.00 -0.04 -0.04 1.64 1.58 2wbjG1 LEU 11 HB3 0.02 0.01 0.02 -0.04 1.64 1.65 2wbjG1 LEU 11 HG 0.02 -0.02 0.17 -0.04 1.64 1.76 2wbjG1 LEU 11 HD13 0.02 -0.00 0.00 -0.04 0.93 0.90 2wbjG1 LEU 11 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2wbjG1 SER 12 H 0.01 0.59 0.37 -0.55 8.46 8.89 2wbjG1 SER 12 HA 0.00 0.12 0.94 -0.75 4.49 4.80 2wbjG1 SER 12 HB2 -0.00 0.03 -0.17 -0.04 3.95 3.76 2wbjG1 SER 12 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.92 2wbjG1 ILE 13 H -0.00 0.24 0.22 -0.55 8.25 8.16 2wbjG1 ILE 13 HA 0.00 0.30 0.93 -0.75 4.18 4.66 2wbjG1 ILE 13 HB 0.01 -0.01 0.07 -0.04 1.89 1.92 2wbjG1 ILE 13 HG12 0.02 0.03 -0.09 -0.04 1.49 1.40 2wbjG1 ILE 13 HG13 0.01 -0.04 -0.46 -0.04 1.21 0.68 2wbjG1 ILE 13 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 2wbjG1 ILE 13 HD13 0.01 0.00 -0.07 -0.04 0.88 0.79 2wbjG1 GLN 14 H -0.01 0.54 0.39 -0.55 8.47 8.85 2wbjG1 GLN 14 HA -0.01 0.08 0.53 -0.75 4.36 4.20 2wbjG1 GLN 14 HB2 -0.02 -0.35 0.15 -0.04 2.15 1.88 2wbjG1 GLN 14 HB3 -0.02 0.17 0.02 -0.04 2.02 2.15 2wbjG1 GLN 14 HG2 -0.03 -0.01 -0.45 -0.04 2.40 1.86 2wbjG1 GLN 14 HG3 -0.02 0.05 -0.22 -0.04 2.39 2.15 2wbjG1 GLN 14 HE21 -0.05 0.43 -0.38 -0.04 6.97 6.92 2wbjG1 GLN 14 HE22 -0.04 -0.02 -0.09 -0.04 7.69 7.50 2wbjG1 GLU 15 H -0.02 -0.03 0.11 -0.55 8.60 8.11 2wbjG1 GLU 15 HA -0.02 0.51 0.72 -0.75 4.29 4.74 2wbjG1 GLU 15 HB2 -0.02 -0.15 0.16 -0.04 2.09 2.04 2wbjG1 GLU 15 HB3 -0.02 0.04 -0.07 -0.04 1.99 1.90 2wbjG1 GLU 15 HG2 -0.01 -0.09 -0.18 -0.04 2.34 2.01 2wbjG1 GLU 15 HG3 -0.01 0.00 -0.06 -0.04 2.34 2.22 2wbjG1 GLY 16 H -0.02 0.06 0.12 -0.55 8.43 8.04 2wbjG1 GLY 16 HA2 -0.03 0.43 0.38 -0.51 4.01 4.28 2wbjG1 GLY 16 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.88 2wbjG1 GLU 17 H -0.03 -0.05 0.04 -0.55 8.60 8.02 2wbjG1 GLU 17 HA -0.03 0.16 0.43 -0.75 4.29 4.11 2wbjG1 GLU 17 HB2 -0.03 0.18 0.03 -0.04 2.09 2.22 2wbjG1 GLU 17 HB3 -0.02 0.02 0.16 -0.04 1.99 2.11 2wbjG1 GLU 17 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 2wbjG1 GLU 17 HG3 -0.02 -0.31 0.20 -0.04 2.34 2.17 2wbjG1 ASN 18 H -0.03 0.05 0.18 -0.55 8.53 8.18 2wbjG1 ASN 18 HA -0.06 0.27 0.78 -0.75 4.76 5.00 2wbjG1 ASN 18 HB2 -0.04 -0.07 0.09 -0.04 2.88 2.82 2wbjG1 ASN 18 HB3 -0.05 0.02 -0.05 -0.04 2.79 2.66 2wbjG1 ASN 18 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 2wbjG1 ASN 18 HD22 -0.03 -0.07 0.11 -0.04 7.74 7.71 2wbjG1 ALA 19 H -0.09 0.76 0.31 -0.55 8.40 8.83 2wbjG1 ALA 19 HA -0.08 0.13 0.87 -0.75 4.34 4.51 2wbjG1 ALA 19 HB3 -0.13 -0.01 -0.04 -0.04 1.41 1.19 2wbjG1 THR 20 H -0.08 0.22 0.07 -0.55 8.28 7.95 2wbjG1 THR 20 HA -0.15 0.34 1.10 -0.75 4.39 4.93 2wbjG1 THR 20 HB -0.07 -0.01 -0.09 -0.04 4.32 4.11 2wbjG1 THR 20 HG23 -0.04 0.00 -0.01 -0.04 1.22 1.13 2wbjG1 MET 21 H -0.20 0.59 0.27 -0.55 8.47 8.59 2wbjG1 MET 21 HA -0.02 0.19 0.97 -0.75 4.52 4.90 2wbjG1 MET 21 HB2 -0.29 -0.02 0.04 -0.04 2.15 1.84 2wbjG1 MET 21 HB3 0.03 0.08 -0.05 -0.04 2.03 2.05 2wbjG1 MET 21 HG2 -0.06 0.06 -0.10 -0.04 2.63 2.50 2wbjG1 MET 21 HG3 -0.17 -0.08 -0.47 -0.04 2.56 1.80 2wbjG1 MET 21 HE3 -0.86 -0.00 -0.14 -0.04 2.10 1.06 2wbjG1 ASN 22 H 0.10 0.22 0.17 -0.55 8.53 8.47 2wbjG1 ASN 22 HA 0.24 0.28 1.00 -0.75 4.76 5.53 2wbjG1 ASN 22 HB2 0.08 0.01 0.04 -0.04 2.88 2.97 2wbjG1 ASN 22 HB3 0.11 -0.01 -0.00 -0.04 2.79 2.84 2wbjG1 ASN 22 HD21 0.02 0.01 -0.17 -0.04 7.03 6.85 2wbjG1 ASN 22 HD22 0.04 0.03 -0.06 -0.04 7.74 7.70 2wbjG1 CYS 23 H 0.22 0.36 0.18 -0.55 8.50 8.71 2wbjG1 CYS 23 HA 0.09 0.19 0.87 -0.75 4.58 4.98 2wbjG1 CYS 23 HB2 0.03 0.06 -0.34 -0.04 2.97 2.68 2wbjG1 CYS 23 HB3 -0.14 -0.09 0.02 -0.04 2.97 2.71 2wbjG1 SER 24 H 0.07 0.15 0.21 -0.55 8.46 8.34 2wbjG1 SER 24 HA 0.07 0.22 1.04 -0.75 4.49 5.07 2wbjG1 SER 24 HB2 -0.03 0.18 0.20 -0.04 3.95 4.26 2wbjG1 SER 24 HB3 0.02 -0.08 0.13 -0.04 3.93 3.96 2wbjG1 TYR 25 H -0.27 0.63 0.33 -0.55 8.29 8.43 2wbjG1 TYR 25 HA -0.01 0.10 0.74 -0.75 4.56 4.64 2wbjG1 TYR 25 HB2 -0.03 -0.11 0.02 -0.04 3.06 2.90 2wbjG1 TYR 25 HB3 -0.05 0.08 -0.24 -0.04 2.98 2.74 2wbjG1 TYR 25 HD2 -0.03 -0.00 -0.26 -0.04 7.15 6.83 2wbjG1 TYR 25 HE2 -0.00 0.00 -0.23 -0.04 6.85 6.58 2wbjG1 LYS 26 H 0.14 0.11 0.14 -0.55 8.42 8.25 2wbjG1 LYS 26 HA -0.02 0.16 0.09 -0.75 4.32 3.80 2wbjG1 LYS 26 HB2 0.04 -0.01 0.06 -0.04 1.87 1.91 2wbjG1 LYS 26 HB3 0.04 -0.00 0.02 -0.04 1.79 1.81 2wbjG1 LYS 26 HG2 0.02 -0.01 0.01 -0.04 1.46 1.43 2wbjG1 LYS 26 HG3 0.01 0.00 0.07 -0.04 1.46 1.50 2wbjG1 LYS 26 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.58 2wbjG1 LYS 26 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2wbjG1 LYS 26 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 2wbjG1 LYS 26 HE3 -0.02 0.06 0.07 -0.04 2.99 3.05 2wbjG1 THR 27 H 0.20 0.09 -0.11 -0.55 8.28 7.92 2wbjG1 THR 27 HA 0.04 0.19 0.83 -0.75 4.39 4.70 2wbjG1 THR 27 HB 0.03 0.01 -0.14 -0.04 4.32 4.18 2wbjG1 THR 27 HG23 0.07 -0.03 -0.13 -0.04 1.22 1.09 2wbjG1 SER 28 H 0.04 0.12 0.15 -0.55 8.46 8.22 2wbjG1 SER 28 HA 0.11 0.12 0.66 -0.75 4.49 4.63 2wbjG1 SER 28 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2wbjG1 SER 28 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2wbjG1 ILE 29 H 0.07 0.17 0.19 -0.55 8.25 8.13 2wbjG1 ILE 29 HA -0.03 0.27 0.65 -0.75 4.18 4.31 2wbjG1 ILE 29 HB 0.08 0.02 -0.05 -0.04 1.89 1.89 2wbjG1 ILE 29 HG12 -0.72 -0.02 -0.19 -0.04 1.49 0.51 2wbjG1 ILE 29 HG13 -0.22 0.03 -0.07 -0.04 1.21 0.91 2wbjG1 ILE 29 HG23 -0.11 -0.04 -0.33 -0.04 0.93 0.41 2wbjG1 ILE 29 HD13 0.00 0.09 -0.42 -0.04 0.88 0.51 2wbjG1 ASN 30 H -0.09 0.43 0.21 -0.55 8.53 8.54 2wbjG1 ASN 30 HA -0.01 0.14 0.84 -0.75 4.76 4.97 2wbjG1 ASN 30 HB2 -0.07 0.07 0.06 -0.04 2.88 2.89 2wbjG1 ASN 30 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 2wbjG1 ASN 30 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.89 2wbjG1 ASN 30 HD22 -0.03 0.07 -0.09 -0.04 7.74 7.65 2wbjG1 ASN 31 H -0.06 0.17 0.24 -0.55 8.53 8.33 2wbjG1 ASN 31 HA 0.02 0.21 0.99 -0.75 4.76 5.22 2wbjG1 ASN 31 HB2 0.22 -0.02 0.01 -0.04 2.88 3.05 2wbjG1 ASN 31 HB3 0.12 0.04 -0.01 -0.04 2.79 2.90 2wbjG1 ASN 31 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 2wbjG1 ASN 31 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 2wbjG1 LEU 32 H 0.01 0.62 0.24 -0.55 8.37 8.69 2wbjG1 LEU 32 HA -0.08 0.27 0.89 -0.75 4.35 4.67 2wbjG1 LEU 32 HB2 -0.26 -0.00 -0.10 -0.04 1.64 1.24 2wbjG1 LEU 32 HB3 -0.08 0.10 0.09 -0.04 1.64 1.72 2wbjG1 LEU 32 HG -0.05 -0.05 -0.15 -0.04 1.64 1.34 2wbjG1 LEU 32 HD13 -0.47 -0.01 -0.41 -0.04 0.93 0.00 2wbjG1 LEU 32 HD23 -0.29 0.01 -0.20 -0.04 0.89 0.36 2wbjG1 GLN 33 H -0.07 0.81 0.31 -0.55 8.47 8.97 2wbjG1 GLN 33 HA -0.05 0.21 1.17 -0.75 4.36 4.94 2wbjG1 GLN 33 HB2 -0.09 -0.01 0.05 -0.04 2.15 2.06 2wbjG1 GLN 33 HB3 -0.18 0.02 -0.05 -0.04 2.02 1.77 2wbjG1 GLN 33 HG2 0.20 0.06 -0.08 -0.04 2.40 2.54 2wbjG1 GLN 33 HG3 0.05 -0.02 -0.14 -0.04 2.39 2.23 2wbjG1 GLN 33 HE21 0.04 0.00 -0.10 -0.04 6.97 6.87 2wbjG1 GLN 33 HE22 0.08 -0.01 -0.13 -0.04 7.69 7.59 2wbjG1 TRP 34 H 0.05 0.43 0.28 -0.55 7.97 8.18 2wbjG1 TRP 34 HA 0.07 0.24 1.03 -0.75 4.62 5.21 2wbjG1 TRP 34 HB2 -0.13 -0.17 0.11 -0.04 3.23 3.00 2wbjG1 TRP 34 HB3 0.02 0.06 -0.05 -0.04 3.23 3.21 2wbjG1 TRP 34 HD1 -0.04 -0.05 -0.20 -0.04 7.22 6.89 2wbjG1 TRP 34 HE1 0.01 0.03 -0.24 -0.04 10.20 9.97 2wbjG1 TRP 34 HE3 0.19 0.11 -0.18 -0.04 7.59 7.67 2wbjG1 TRP 34 HZ2 0.04 0.00 -0.43 -0.04 7.44 7.01 2wbjG1 TRP 34 HZ3 0.11 0.06 -0.37 -0.04 7.13 6.88 2wbjG1 TRP 34 HH2 0.04 0.05 -0.51 -0.04 7.19 6.73 2wbjG1 TYR 35 H 0.51 1.05 0.44 -0.55 8.29 9.73 2wbjG1 TYR 35 HA 0.15 -0.06 0.93 -0.75 4.56 4.83 2wbjG1 TYR 35 HB2 0.34 0.04 -0.03 -0.04 3.06 3.37 2wbjG1 TYR 35 HB3 0.19 0.00 -0.00 -0.04 2.98 3.13 2wbjG1 TYR 35 HD2 0.12 -0.03 -0.22 -0.04 7.15 6.97 2wbjG1 TYR 35 HE2 -0.04 0.04 -0.18 -0.04 6.85 6.63 2wbjG1 ARG 36 H 0.15 -0.02 0.23 -0.55 8.46 8.26 2wbjG1 ARG 36 HA -0.14 0.36 0.94 -0.75 4.34 4.75 2wbjG1 ARG 36 HB2 -0.50 0.07 -0.01 -0.04 1.90 1.41 2wbjG1 ARG 36 HB3 -0.67 0.01 -0.01 -0.04 1.80 1.08 2wbjG1 ARG 36 HG2 -0.03 -0.00 -0.08 -0.04 1.67 1.51 2wbjG1 ARG 36 HG3 -0.00 -0.19 0.08 -0.04 1.67 1.52 2wbjG1 ARG 36 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.06 2wbjG1 ARG 36 HD3 -0.11 0.04 -0.25 -0.04 3.22 2.86 2wbjG1 GLN 37 H -0.03 0.60 0.25 -0.55 8.47 8.74 2wbjG1 GLN 37 HA 0.05 0.16 0.81 -0.75 4.36 4.62 2wbjG1 GLN 37 HB2 0.25 -0.05 0.08 -0.04 2.15 2.40 2wbjG1 GLN 37 HB3 0.09 0.31 0.05 -0.04 2.02 2.42 2wbjG1 GLN 37 HG2 -0.01 -0.08 -0.27 -0.04 2.40 2.00 2wbjG1 GLN 37 HG3 0.01 -0.10 -0.18 -0.04 2.39 2.09 2wbjG1 GLN 37 HE21 -0.10 0.02 -0.03 -0.04 6.97 6.82 2wbjG1 GLN 37 HE22 -0.10 -0.33 0.13 -0.04 7.69 7.35 2wbjG1 ASN 38 H 0.00 -0.28 0.27 -0.55 8.53 7.97 2wbjG1 ASN 38 HA 0.01 0.02 0.40 -0.75 4.76 4.43 2wbjG1 ASN 38 HB2 0.01 0.40 0.56 -0.04 2.88 3.80 2wbjG1 ASN 38 HB3 0.01 -0.22 0.31 -0.04 2.79 2.85 2wbjG1 ASN 38 HD21 0.01 0.19 0.11 -0.04 7.03 7.30 2wbjG1 ASN 38 HD22 0.01 -0.10 0.13 -0.04 7.74 7.73 2wbjG1 SER 39 H 0.01 0.10 0.09 -0.55 8.46 8.11 2wbjG1 SER 39 HA 0.02 -0.00 0.04 -0.75 4.49 3.79 2wbjG1 SER 39 HB2 0.01 -0.07 0.20 -0.04 3.95 4.05 2wbjG1 SER 39 HB3 0.01 0.05 0.04 -0.04 3.93 4.00 2wbjG1 GLY 40 H 0.00 0.14 0.09 -0.55 8.43 8.11 2wbjG1 GLY 40 HA2 0.01 -0.07 0.31 -0.51 4.01 3.74 2wbjG1 GLY 40 HA3 0.00 0.01 0.24 -0.51 4.01 3.74 2wbjG1 ARG 41 H -0.01 0.04 0.05 -0.55 8.46 7.99 2wbjG1 ARG 41 HA -0.01 0.04 0.35 -0.75 4.34 3.96 2wbjG1 ARG 41 HB2 0.00 -0.12 0.03 -0.04 1.90 1.77 2wbjG1 ARG 41 HB3 0.00 0.30 0.08 -0.04 1.80 2.14 2wbjG1 ARG 41 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.66 2wbjG1 ARG 41 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 2wbjG1 ARG 41 HD2 0.00 0.08 0.05 -0.04 3.22 3.31 2wbjG1 ARG 41 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 2wbjG1 GLY 42 H -0.06 0.06 -0.06 -0.55 8.43 7.82 2wbjG1 GLY 42 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2wbjG1 GLY 42 HA3 -0.01 0.00 0.34 -0.51 4.01 3.83 2wbjG1 LEU 43 H -0.02 0.06 0.15 -0.55 8.37 8.02 2wbjG1 LEU 43 HA 0.07 0.51 0.99 -0.75 4.35 5.16 2wbjG1 LEU 43 HB2 0.18 -0.07 -0.05 -0.04 1.64 1.65 2wbjG1 LEU 43 HB3 0.08 0.04 -0.11 -0.04 1.64 1.60 2wbjG1 LEU 43 HG -0.11 -0.15 0.08 -0.04 1.64 1.41 2wbjG1 LEU 43 HD13 -0.24 0.01 -0.06 -0.04 0.93 0.60 2wbjG1 LEU 43 HD23 -0.35 0.01 -0.11 -0.04 0.89 0.40 2wbjG1 VAL 44 H 0.20 0.13 0.35 -0.55 8.24 8.36 2wbjG1 VAL 44 HA 0.13 0.24 0.99 -0.75 4.13 4.73 2wbjG1 VAL 44 HB 0.07 0.00 0.07 -0.04 2.12 2.22 2wbjG1 VAL 44 HG13 0.04 0.05 -0.08 -0.04 0.97 0.94 2wbjG1 VAL 44 HG23 0.06 0.01 -0.13 -0.04 0.95 0.85 2wbjG1 HIS 45 H 0.27 -0.23 0.22 -0.55 8.41 8.13 2wbjG1 HIS 45 HA -0.51 0.11 0.60 -0.75 4.63 4.08 2wbjG1 HIS 45 HB2 -0.19 -0.08 -0.13 -0.04 3.26 2.81 2wbjG1 HIS 45 HB3 -0.05 0.37 0.46 -0.04 3.20 3.94 2wbjG1 HIS 45 HD2 -0.72 -0.05 -0.08 -0.04 6.97 6.07 2wbjG1 HIS 45 HE1 -0.08 -0.04 -0.22 -0.04 7.75 7.37 2wbjG1 LEU 46 H -0.54 0.64 0.27 -0.55 8.37 8.20 2wbjG1 LEU 46 HA -0.07 0.22 0.83 -0.75 4.35 4.58 2wbjG1 LEU 46 HB2 -0.00 -0.02 -0.03 -0.04 1.64 1.54 2wbjG1 LEU 46 HB3 -0.07 -0.01 -0.11 -0.04 1.64 1.41 2wbjG1 LEU 46 HG 0.08 0.01 -0.15 -0.04 1.64 1.54 2wbjG1 LEU 46 HD13 0.03 0.04 -0.23 -0.04 0.93 0.72 2wbjG1 LEU 46 HD23 0.17 -0.04 -0.33 -0.04 0.89 0.65 2wbjG1 ILE 47 H -0.18 0.09 0.15 -0.55 8.25 7.76 2wbjG1 ILE 47 HA -0.17 0.15 -0.03 -0.75 4.18 3.37 2wbjG1 ILE 47 HB -0.08 0.23 0.26 -0.04 1.89 2.27 2wbjG1 ILE 47 HG12 -0.07 -0.03 0.11 -0.04 1.49 1.45 2wbjG1 ILE 47 HG13 -0.01 -0.25 0.25 -0.04 1.21 1.17 2wbjG1 ILE 47 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.65 2wbjG1 ILE 47 HD13 0.04 0.02 0.05 -0.04 0.88 0.95 2wbjG1 LEU 48 H 0.01 0.26 0.10 -0.55 8.37 8.19 2wbjG1 LEU 48 HA 0.04 0.31 0.91 -0.75 4.35 4.86 2wbjG1 LEU 48 HB2 0.13 0.04 -0.31 -0.04 1.64 1.46 2wbjG1 LEU 48 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 2wbjG1 LEU 48 HG 0.08 0.01 -0.12 -0.04 1.64 1.56 2wbjG1 LEU 48 HD13 0.05 -0.02 -0.18 -0.04 0.93 0.74 2wbjG1 LEU 48 HD23 0.07 0.02 -0.20 -0.04 0.89 0.74 2wbjG1 ILE 49 H 0.07 0.60 0.30 -0.55 8.25 8.67 2wbjG1 ILE 49 HA 0.06 0.12 0.80 -0.75 4.18 4.40 2wbjG1 ILE 49 HB 0.10 -0.06 -0.14 -0.04 1.89 1.75 2wbjG1 ILE 49 HG12 0.06 0.23 -0.22 -0.04 1.49 1.52 2wbjG1 ILE 49 HG13 0.06 -0.04 0.02 -0.04 1.21 1.21 2wbjG1 ILE 49 HG23 0.08 0.02 -0.21 -0.04 0.93 0.78 2wbjG1 ILE 49 HD13 0.07 -0.05 -0.37 -0.04 0.88 0.49 2wbjG1 ARG 50 H 0.04 0.11 0.12 -0.55 8.46 8.18 2wbjG1 ARG 50 HA 0.02 0.25 0.96 -0.75 4.34 4.81 2wbjG1 ARG 50 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 2wbjG1 ARG 50 HB3 0.03 -0.00 0.13 -0.04 1.80 1.91 2wbjG1 ARG 50 HG2 0.03 0.05 0.01 -0.04 1.67 1.72 2wbjG1 ARG 50 HG3 0.04 -0.06 -0.14 -0.04 1.67 1.47 2wbjG1 ARG 50 HD2 0.03 -0.00 0.01 -0.04 3.22 3.21 2wbjG1 ARG 50 HD3 0.03 0.02 -0.03 -0.04 3.22 3.21 2wbjG1 SER 51 H 0.01 0.46 0.24 -0.55 8.46 8.63 2wbjG1 SER 51 HA 0.03 0.04 0.18 -0.75 4.49 3.98 2wbjG1 SER 51 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 2wbjG1 SER 51 HB3 0.01 -0.03 0.21 -0.04 3.93 4.09 2wbjG1 ASN 52 H 0.02 -0.02 -0.19 -0.55 8.53 7.79 2wbjG1 ASN 52 HA 0.02 0.12 0.42 -0.75 4.76 4.57 2wbjG1 ASN 52 HB2 0.02 0.02 0.08 -0.04 2.88 2.95 2wbjG1 ASN 52 HB3 0.02 -0.02 0.07 -0.04 2.79 2.81 2wbjG1 ASN 52 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.96 2wbjG1 ASN 52 HD22 0.02 0.02 -0.03 -0.04 7.74 7.71 2wbjG1 GLU 53 H 0.03 0.13 -0.15 -0.55 8.60 8.07 2wbjG1 GLU 53 HA 0.03 0.06 0.68 -0.75 4.29 4.31 2wbjG1 GLU 53 HB2 0.05 0.05 0.11 -0.04 2.09 2.25 2wbjG1 GLU 53 HB3 0.05 -0.02 0.15 -0.04 1.99 2.13 2wbjG1 GLU 53 HG2 0.04 0.05 0.09 -0.04 2.34 2.48 2wbjG1 GLU 53 HG3 0.03 -0.07 0.00 -0.04 2.34 2.27 2wbjG1 ARG 54 H 0.04 0.06 0.19 -0.55 8.46 8.19 2wbjG1 ARG 54 HA 0.05 0.07 0.14 -0.75 4.34 3.85 2wbjG1 ARG 54 HB2 0.04 -0.02 0.39 -0.04 1.90 2.27 2wbjG1 ARG 54 HB3 0.04 0.19 0.27 -0.04 1.80 2.27 2wbjG1 ARG 54 HG2 0.03 0.06 -0.12 -0.04 1.67 1.60 2wbjG1 ARG 54 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 2wbjG1 ARG 54 HD2 0.02 -0.04 0.05 -0.04 3.22 3.22 2wbjG1 ARG 54 HD3 0.03 0.04 0.13 -0.04 3.22 3.39 2wbjG1 GLU 55 H 0.05 0.14 0.23 -0.55 8.60 8.47 2wbjG1 GLU 55 HA 0.05 0.38 0.33 -0.75 4.29 4.29 2wbjG1 GLU 55 HB2 0.03 0.10 0.16 -0.04 2.09 2.34 2wbjG1 GLU 55 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 2wbjG1 GLU 55 HG2 0.03 0.05 0.11 -0.04 2.34 2.49 2wbjG1 GLU 55 HG3 0.02 -0.01 0.05 -0.04 2.34 2.36 2wbjG1 LYS 56 H 0.05 0.36 0.30 -0.55 8.42 8.57 2wbjG1 LYS 56 HA 0.23 0.19 0.89 -0.75 4.32 4.88 2wbjG1 LYS 56 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 2wbjG1 LYS 56 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.67 2wbjG1 LYS 56 HG2 0.08 0.02 -0.21 -0.04 1.46 1.32 2wbjG1 LYS 56 HG3 0.05 0.12 0.05 -0.04 1.46 1.65 2wbjG1 LYS 56 HD2 0.00 -0.06 0.14 -0.04 1.69 1.73 2wbjG1 LYS 56 HD3 0.26 0.06 0.25 -0.04 1.68 2.20 2wbjG1 LYS 56 HE2 0.14 -0.01 0.11 -0.04 2.99 3.19 2wbjG1 LYS 56 HE3 0.08 -0.07 0.12 -0.04 2.99 3.09 2wbjG1 HIS 57 H -0.30 0.09 0.20 -0.55 8.41 7.85 2wbjG1 HIS 57 HA -0.02 0.21 -0.09 -0.75 4.63 3.98 2wbjG1 HIS 57 HB2 -0.01 0.05 0.08 -0.04 3.26 3.34 2wbjG1 HIS 57 HB3 -0.01 0.00 -0.06 -0.04 3.20 3.09 2wbjG1 HIS 57 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 2wbjG1 HIS 57 HE1 0.01 0.01 0.08 -0.04 7.75 7.81 2wbjG1 SER 58 H -0.18 0.02 0.07 -0.55 8.46 7.82 2wbjG1 SER 58 HA -0.10 0.06 0.14 -0.75 4.49 3.83 2wbjG1 SER 58 HB2 -0.28 -0.06 0.09 -0.04 3.95 3.66 2wbjG1 SER 58 HB3 -0.13 0.01 0.10 -0.04 3.93 3.86 2wbjG1 GLY 59 H -0.03 0.11 0.22 -0.55 8.43 8.19 2wbjG1 GLY 59 HA2 -0.02 0.04 0.38 -0.51 4.01 3.90 2wbjG1 GLY 59 HA3 -0.03 -0.02 0.47 -0.51 4.01 3.91 2wbjG1 ARG 60 H -0.03 0.10 0.22 -0.55 8.46 8.19 2wbjG1 ARG 60 HA -0.03 0.17 0.72 -0.75 4.34 4.45 2wbjG1 ARG 60 HB2 -0.03 0.04 0.10 -0.04 1.90 1.96 2wbjG1 ARG 60 HB3 -0.04 -0.26 0.16 -0.04 1.80 1.62 2wbjG1 ARG 60 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.65 2wbjG1 ARG 60 HG3 -0.02 0.00 -0.02 -0.04 1.67 1.59 2wbjG1 ARG 60 HD2 -0.02 0.05 0.01 -0.04 3.22 3.23 2wbjG1 ARG 60 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 2wbjG1 LEU 61 H -0.06 0.32 -0.07 -0.55 8.37 8.02 2wbjG1 LEU 61 HA -0.12 0.22 0.68 -0.75 4.35 4.38 2wbjG1 LEU 61 HB2 -0.09 0.14 0.04 -0.04 1.64 1.69 2wbjG1 LEU 61 HB3 -0.15 -0.07 -0.10 -0.04 1.64 1.28 2wbjG1 LEU 61 HG -0.06 -0.13 -0.06 -0.04 1.64 1.34 2wbjG1 LEU 61 HD13 -0.06 -0.01 -0.11 -0.04 0.93 0.72 2wbjG1 LEU 61 HD23 -0.12 0.00 -0.15 -0.04 0.89 0.58 2wbjG1 ARG 62 H -0.15 0.35 0.25 -0.55 8.46 8.35 2wbjG1 ARG 62 HA -0.06 0.34 0.73 -0.75 4.34 4.59 2wbjG1 ARG 62 HB2 -0.06 0.07 -0.22 -0.04 1.90 1.65 2wbjG1 ARG 62 HB3 -0.06 -0.11 0.03 -0.04 1.80 1.62 2wbjG1 ARG 62 HG2 -0.01 -0.08 -0.00 -0.04 1.67 1.53 2wbjG1 ARG 62 HG3 0.00 0.13 0.11 -0.04 1.67 1.86 2wbjG1 ARG 62 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 2wbjG1 ARG 62 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.11 2wbjG1 VAL 63 H -0.02 0.35 0.25 -0.55 8.24 8.27 2wbjG1 VAL 63 HA -0.08 0.41 1.16 -0.75 4.13 4.86 2wbjG1 VAL 63 HB 0.06 -0.09 -0.05 -0.04 2.12 2.00 2wbjG1 VAL 63 HG13 0.22 0.04 -0.16 -0.04 0.97 1.03 2wbjG1 VAL 63 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 2wbjG1 THR 64 H 0.04 0.61 0.34 -0.55 8.28 8.73 2wbjG1 THR 64 HA 0.05 0.22 0.78 -0.75 4.39 4.69 2wbjG1 THR 64 HB 0.05 -0.05 0.16 -0.04 4.32 4.44 2wbjG1 THR 64 HG23 0.06 0.00 -0.20 -0.04 1.22 1.04 2wbjG1 LEU 65 H 0.07 0.35 0.11 -0.55 8.37 8.35 2wbjG1 LEU 65 HA 0.14 0.17 0.59 -0.75 4.35 4.49 2wbjG1 LEU 65 HB2 0.11 -0.02 -0.16 -0.04 1.64 1.53 2wbjG1 LEU 65 HB3 0.08 0.09 0.02 -0.04 1.64 1.78 2wbjG1 LEU 65 HG 0.12 -0.09 -0.29 -0.04 1.64 1.34 2wbjG1 LEU 65 HD13 0.10 -0.00 -0.19 -0.04 0.93 0.80 2wbjG1 LEU 65 HD23 0.06 0.05 -0.22 -0.04 0.89 0.73 2wbjG1 ASP 66 H 0.12 0.62 0.10 -0.55 8.40 8.70 2wbjG1 ASP 66 HA 0.06 0.19 0.95 -0.75 4.63 5.07 2wbjG1 ASP 66 HB2 0.05 0.06 -0.09 -0.04 2.71 2.70 2wbjG1 ASP 66 HB3 0.05 0.06 0.15 -0.04 2.70 2.93 2wbjG1 THR 67 H 0.07 0.32 0.05 -0.55 8.28 8.16 2wbjG1 THR 67 HA 0.12 0.04 0.24 -0.75 4.39 4.03 2wbjG1 THR 67 HB 0.09 0.00 0.12 -0.04 4.32 4.50 2wbjG1 THR 67 HG23 0.10 0.03 -0.00 -0.04 1.22 1.30 2wbjG1 SER 68 H 0.03 0.02 -0.40 -0.55 8.46 7.56 2wbjG1 SER 68 HA 0.00 0.13 0.62 -0.75 4.49 4.49 2wbjG1 SER 68 HB2 0.01 -0.03 0.04 -0.04 3.95 3.92 2wbjG1 SER 68 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 2wbjG1 LYS 69 H -0.00 0.18 -0.07 -0.55 8.42 7.98 2wbjG1 LYS 69 HA -0.04 0.21 0.73 -0.75 4.32 4.46 2wbjG1 LYS 69 HB2 -0.01 -0.06 -0.00 -0.04 1.87 1.76 2wbjG1 LYS 69 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2wbjG1 LYS 69 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.38 2wbjG1 LYS 69 HG3 -0.03 0.04 0.09 -0.04 1.46 1.52 2wbjG1 LYS 69 HD2 -0.02 0.00 -0.04 -0.04 1.69 1.60 2wbjG1 LYS 69 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.59 2wbjG1 LYS 69 HE2 -0.04 0.07 0.02 -0.04 2.99 3.01 2wbjG1 LYS 69 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2wbjG1 LYS 70 H -0.08 0.08 -0.54 -0.55 8.42 7.32 2wbjG1 LYS 70 HA -0.39 -0.06 0.24 -0.75 4.32 3.35 2wbjG1 LYS 70 HB2 -0.30 0.02 -0.28 -0.04 1.87 1.26 2wbjG1 LYS 70 HB3 -0.84 0.08 0.29 -0.04 1.79 1.28 2wbjG1 LYS 70 HG2 -0.41 0.05 -0.16 -0.04 1.46 0.90 2wbjG1 LYS 70 HG3 -0.32 -0.06 -0.02 -0.04 1.46 1.01 2wbjG1 LYS 70 HD2 -0.10 0.15 -0.11 -0.04 1.69 1.60 2wbjG1 LYS 70 HD3 -0.13 -0.01 -0.14 -0.04 1.68 1.36 2wbjG1 LYS 70 HE2 -0.00 -0.06 -0.10 -0.04 2.99 2.78 2wbjG1 LYS 70 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2wbjG1 SER 71 H 0.05 0.24 -0.09 -0.55 8.46 8.11 2wbjG1 SER 71 HA 0.11 0.21 0.82 -0.75 4.49 4.88 2wbjG1 SER 71 HB2 -0.01 0.21 -0.30 -0.04 3.95 3.81 2wbjG1 SER 71 HB3 0.04 -0.11 -0.16 -0.04 3.93 3.66 2wbjG1 SER 72 H 0.22 0.64 0.27 -0.55 8.46 9.04 2wbjG1 SER 72 HA 0.21 0.15 0.86 -0.75 4.49 4.96 2wbjG1 SER 72 HB2 0.21 -0.07 -0.02 -0.04 3.95 4.03 2wbjG1 SER 72 HB3 0.26 0.00 0.02 -0.04 3.93 4.17 2wbjG1 SER 73 H 0.19 0.33 0.23 -0.55 8.46 8.66 2wbjG1 SER 73 HA 0.20 0.35 0.89 -0.75 4.49 5.19 2wbjG1 SER 73 HB2 0.04 0.07 -0.04 -0.04 3.95 3.97 2wbjG1 SER 73 HB3 0.07 -0.06 -0.13 -0.04 3.93 3.78 2wbjG1 LEU 74 H -0.28 0.77 0.28 -0.55 8.37 8.60 2wbjG1 LEU 74 HA -0.50 0.23 1.00 -0.75 4.35 4.33 2wbjG1 LEU 74 HB2 -2.52 -0.02 -0.08 -0.04 1.64 -1.02 2wbjG1 LEU 74 HB3 -1.01 -0.02 0.10 -0.04 1.64 0.67 2wbjG1 LEU 74 HG -1.59 -0.05 -0.13 -0.04 1.64 -0.18 2wbjG1 LEU 74 HD13 -0.53 0.00 -0.22 -0.04 0.93 0.14 2wbjG1 LEU 74 HD23 -0.53 0.00 -0.14 -0.04 0.89 0.18 2wbjG1 LEU 75 H -0.23 0.83 0.33 -0.55 8.37 8.76 2wbjG1 LEU 75 HA -0.18 0.35 1.12 -0.75 4.35 4.88 2wbjG1 LEU 75 HB2 -0.10 -0.06 -0.05 -0.04 1.64 1.39 2wbjG1 LEU 75 HB3 -0.10 -0.01 0.14 -0.04 1.64 1.63 2wbjG1 LEU 75 HG -0.09 0.02 -0.33 -0.04 1.64 1.20 2wbjG1 LEU 75 HD13 -0.08 0.03 -0.21 -0.04 0.93 0.63 2wbjG1 LEU 75 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2wbjG1 ILE 76 H -0.20 0.68 0.27 -0.55 8.25 8.45 2wbjG1 ILE 76 HA -0.12 0.30 0.88 -0.75 4.18 4.48 2wbjG1 ILE 76 HB -0.18 -0.02 -0.08 -0.04 1.89 1.57 2wbjG1 ILE 76 HG12 -0.09 0.01 -0.18 -0.04 1.49 1.19 2wbjG1 ILE 76 HG13 -0.08 -0.05 -0.40 -0.04 1.21 0.64 2wbjG1 ILE 76 HG23 -0.28 0.01 0.01 -0.04 0.93 0.63 2wbjG1 ILE 76 HD13 -0.04 -0.01 -0.13 -0.04 0.88 0.66 2wbjG1 THR 77 H -0.07 0.20 0.14 -0.55 8.28 8.00 2wbjG1 THR 77 HA -0.06 0.06 0.02 -0.75 4.39 3.65 2wbjG1 THR 77 HB -0.04 -0.02 -0.06 -0.04 4.32 4.16 2wbjG1 THR 77 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.07 2wbjG1 ALA 78 H -0.04 0.03 -0.00 -0.55 8.40 7.84 2wbjG1 ALA 78 HA -0.03 0.31 0.81 -0.75 4.34 4.67 2wbjG1 ALA 78 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2wbjG1 SER 79 H -0.04 0.43 -0.35 -0.55 8.46 7.96 2wbjG1 SER 79 HA -0.03 -0.12 -0.12 -0.75 4.49 3.46 2wbjG1 SER 79 HB2 -0.03 0.01 -0.20 -0.04 3.95 3.69 2wbjG1 SER 79 HB3 -0.05 0.11 -0.14 -0.04 3.93 3.81 2wbjG1 ARG 80 H -0.01 0.04 0.07 -0.55 8.46 8.00 2wbjG1 ARG 80 HA -0.02 0.16 0.63 -0.75 4.34 4.36 2wbjG1 ARG 80 HB2 -0.00 -0.05 -0.06 -0.04 1.90 1.75 2wbjG1 ARG 80 HB3 -0.01 -0.09 0.11 -0.04 1.80 1.76 2wbjG1 ARG 80 HG2 -0.01 0.06 0.02 -0.04 1.67 1.69 2wbjG1 ARG 80 HG3 -0.01 0.10 0.06 -0.04 1.67 1.77 2wbjG1 ARG 80 HD2 -0.00 -0.02 -0.04 -0.04 3.22 3.12 2wbjG1 ARG 80 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 2wbjG1 ALA 81 H -0.02 0.13 0.11 -0.55 8.40 8.08 2wbjG1 ALA 81 HA -0.01 0.27 0.50 -0.75 4.34 4.34 2wbjG1 ALA 81 HB3 -0.03 0.00 0.08 -0.04 1.41 1.43 2wbjG1 ALA 82 H -0.00 0.06 -0.13 -0.55 8.40 7.79 2wbjG1 ALA 82 HA 0.01 0.15 0.36 -0.75 4.34 4.11 2wbjG1 ALA 82 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2wbjG1 ASP 83 H 0.02 0.30 -1.09 -0.55 8.40 7.08 2wbjG1 ASP 83 HA 0.08 0.13 0.67 -0.75 4.63 4.76 2wbjG1 ASP 83 HB2 0.02 0.32 -0.07 -0.04 2.71 2.95 2wbjG1 ASP 83 HB3 0.07 -0.02 -0.08 -0.04 2.70 2.62 2wbjG1 THR 84 H 0.04 0.32 -0.06 -0.55 8.28 8.03 2wbjG1 THR 84 HA 0.08 0.11 0.49 -0.75 4.39 4.31 2wbjG1 THR 84 HB 0.03 -0.03 0.20 -0.04 4.32 4.47 2wbjG1 THR 84 HG23 0.04 0.05 0.09 -0.04 1.22 1.36 2wbjG1 ALA 85 H 0.10 0.48 0.42 -0.55 8.40 8.86 2wbjG1 ALA 85 HA 0.00 -0.02 0.59 -0.75 4.34 4.15 2wbjG1 ALA 85 HB3 -0.15 0.03 -0.19 -0.04 1.41 1.05 2wbjG1 SER 86 H -0.02 -0.15 0.29 -0.55 8.46 8.04 2wbjG1 SER 86 HA -0.01 0.34 1.17 -0.75 4.49 5.24 2wbjG1 SER 86 HB2 -0.10 -0.01 -0.06 -0.04 3.95 3.73 2wbjG1 SER 86 HB3 -0.09 0.08 0.05 -0.04 3.93 3.93 2wbjG1 TYR 87 H -0.04 0.78 0.33 -0.55 8.29 8.81 2wbjG1 TYR 87 HA 0.16 0.19 1.07 -0.75 4.56 5.23 2wbjG1 TYR 87 HB2 0.04 0.10 0.17 -0.04 3.06 3.32 2wbjG1 TYR 87 HB3 0.26 -0.02 -0.02 -0.04 2.98 3.16 2wbjG1 TYR 87 HD2 0.05 0.04 -0.14 -0.04 7.15 7.06 2wbjG1 TYR 87 HE2 -0.02 0.08 -0.10 -0.04 6.85 6.77 2wbjG1 PHE 88 H 0.46 0.69 0.34 -0.55 8.34 9.27 2wbjG1 PHE 88 HA 0.18 0.23 0.85 -0.75 4.62 5.13 2wbjG1 PHE 88 HB2 0.27 -0.09 -0.05 -0.04 3.15 3.24 2wbjG1 PHE 88 HB3 0.39 0.03 -0.10 -0.04 3.06 3.34 2wbjG1 PHE 88 HD2 0.09 0.10 -0.19 -0.04 7.28 7.23 2wbjG1 PHE 88 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.27 2wbjG1 PHE 88 HZ -0.01 0.03 -0.07 -0.04 7.32 7.23 2wbjG1 CYS 89 H 0.03 0.31 0.13 -0.55 8.50 8.42 2wbjG1 CYS 89 HA -0.24 0.22 0.87 -0.75 4.58 4.69 2wbjG1 CYS 89 HB2 -1.54 -0.02 -0.08 -0.04 2.97 1.29 2wbjG1 CYS 89 HB3 -2.33 -0.01 -0.21 -0.04 2.97 0.38 2wbjG1 ALA 90 H -0.20 0.81 0.33 -0.55 8.40 8.80 2wbjG1 ALA 90 HA -0.32 0.29 0.99 -0.75 4.34 4.55 2wbjG1 ALA 90 HB3 -0.92 -0.02 -0.15 -0.04 1.41 0.28 2wbjG1 THR 91 H -0.09 0.46 0.28 -0.55 8.28 8.39 2wbjG1 THR 91 HA 0.02 0.27 1.15 -0.75 4.39 5.08 2wbjG1 THR 91 HB -0.26 0.06 -0.06 -0.04 4.32 4.01 2wbjG1 THR 91 HG23 -0.46 -0.02 -0.29 -0.04 1.22 0.42 2wbjG1 ASP 92 H -0.28 0.30 0.30 -0.55 8.40 8.17 2wbjG1 ASP 92 HA -0.30 0.34 1.10 -0.75 4.63 5.02 2wbjG1 ASP 92 HB2 -0.33 0.14 -0.05 -0.04 2.71 2.42 2wbjG1 ASP 92 HB3 -1.11 0.06 -0.07 -0.04 2.70 1.54 2wbjG1 THR 93 H -0.12 0.20 0.13 -0.55 8.28 7.95 2wbjG1 THR 93 HA -0.04 0.28 0.61 -0.75 4.39 4.48 2wbjG1 THR 93 HB -0.01 0.03 0.04 -0.04 4.32 4.35 2wbjG1 THR 93 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 2wbjG1 THR 94 H -0.02 0.42 0.01 -0.55 8.28 8.14 2wbjG1 THR 94 HA -0.03 0.03 0.38 -0.75 4.39 4.01 2wbjG1 THR 94 HB -0.01 0.05 -0.17 -0.04 4.32 4.14 2wbjG1 THR 94 HG23 0.01 0.01 -0.31 -0.04 1.22 0.89 2wbjG1 SER 95 H -0.02 0.10 0.13 -0.55 8.46 8.13 2wbjG1 SER 95 HA -0.03 0.02 0.32 -0.75 4.49 4.05 2wbjG1 SER 95 HB2 -0.01 0.16 0.15 -0.04 3.95 4.20 2wbjG1 SER 95 HB3 -0.02 -0.01 0.23 -0.04 3.93 4.09 2wbjG1 GLY 96 H -0.05 0.18 -0.19 -0.55 8.43 7.82 2wbjG1 GLY 96 HA2 -0.06 0.16 0.75 -0.51 4.01 4.35 2wbjG1 GLY 96 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.67 2wbjG1 THR 97 H -0.08 0.06 0.11 -0.55 8.28 7.82 2wbjG1 THR 97 HA -0.26 0.21 0.72 -0.75 4.39 4.30 2wbjG1 THR 97 HB -0.14 -0.15 0.24 -0.04 4.32 4.24 2wbjG1 THR 97 HG23 -0.10 0.03 0.02 -0.04 1.22 1.13 2wbjG1 TYR 98 H -0.16 0.12 0.14 -0.55 8.29 7.84 2wbjG1 TYR 98 HA -0.08 0.18 0.57 -0.75 4.56 4.48 2wbjG1 TYR 98 HB2 -0.01 -0.02 0.05 -0.04 3.06 3.05 2wbjG1 TYR 98 HB3 -0.00 0.01 0.08 -0.04 2.98 3.03 2wbjG1 TYR 98 HD2 -0.02 0.02 -0.02 -0.04 7.15 7.09 2wbjG1 TYR 98 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2wbjG1 LYS 99 H -0.01 -0.04 -0.27 -0.55 8.42 7.55 2wbjG1 LYS 99 HA 0.08 0.02 0.14 -0.75 4.32 3.80 2wbjG1 LYS 99 HB2 0.03 0.12 -0.04 -0.04 1.87 1.94 2wbjG1 LYS 99 HB3 0.03 -0.03 0.06 -0.04 1.79 1.80 2wbjG1 LYS 99 HG2 -0.03 -0.12 0.02 -0.04 1.46 1.29 2wbjG1 LYS 99 HG3 -0.03 0.02 -0.08 -0.04 1.46 1.32 2wbjG1 LYS 99 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 2wbjG1 LYS 99 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 2wbjG1 LYS 99 HE2 -0.03 -0.08 0.02 -0.04 2.99 2.86 2wbjG1 LYS 99 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2wbjG1 TYR 100 H 0.20 0.12 0.14 -0.55 8.29 8.19 2wbjG1 TYR 100 HA -0.08 0.27 0.60 -0.75 4.56 4.60 2wbjG1 TYR 100 HB2 -0.09 -0.02 0.06 -0.04 3.06 2.96 2wbjG1 TYR 100 HB3 -0.26 -0.04 -0.20 -0.04 2.98 2.44 2wbjG1 TYR 100 HD2 -0.07 -0.02 -0.29 -0.04 7.15 6.72 2wbjG1 TYR 100 HE2 -0.03 0.01 -0.10 -0.04 6.85 6.69 2wbjG1 ILE 101 H -0.03 0.62 0.25 -0.55 8.25 8.54 2wbjG1 ILE 101 HA 0.06 0.19 1.00 -0.75 4.18 4.69 2wbjG1 ILE 101 HB 0.05 0.07 -0.00 -0.04 1.89 1.96 2wbjG1 ILE 101 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 2wbjG1 ILE 101 HG13 -0.01 -0.01 0.14 -0.04 1.21 1.30 2wbjG1 ILE 101 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.83 2wbjG1 ILE 101 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.83 2wbjG1 PHE 102 H 0.23 0.15 0.14 -0.55 8.34 8.31 2wbjG1 PHE 102 HA 0.01 0.07 0.57 -0.75 4.62 4.51 2wbjG1 PHE 102 HB2 -0.07 -0.04 0.14 -0.04 3.15 3.13 2wbjG1 PHE 102 HB3 -0.05 0.18 -0.02 -0.04 3.06 3.13 2wbjG1 PHE 102 HD2 -0.07 0.03 -0.11 -0.04 7.28 7.09 2wbjG1 PHE 102 HE2 -0.22 -0.02 -0.14 -0.04 7.38 6.96 2wbjG1 PHE 102 HZ -0.64 -0.01 -0.13 -0.04 7.32 6.49 2wbjG1 GLY 103 H 0.07 0.57 0.42 -0.55 8.43 8.95 2wbjG1 GLY 103 HA2 0.11 0.01 0.66 -0.51 4.01 4.27 2wbjG1 GLY 103 HA3 0.08 0.13 0.48 -0.51 4.01 4.19 2wbjG1 THR 104 H 0.10 0.09 0.22 -0.55 8.28 8.15 2wbjG1 THR 104 HA 0.17 0.06 0.70 -0.75 4.39 4.57 2wbjG1 THR 104 HB 0.08 -0.03 0.17 -0.04 4.32 4.50 2wbjG1 THR 104 HG23 0.06 0.01 0.10 -0.04 1.22 1.34 2wbjG1 GLY 105 H 0.08 0.08 0.20 -0.55 8.43 8.24 2wbjG1 GLY 105 HA2 -0.11 0.21 0.64 -0.51 4.01 4.24 2wbjG1 GLY 105 HA3 -0.58 -0.07 0.26 -0.51 4.01 3.11 2wbjG1 THR 106 H -0.10 0.45 0.36 -0.55 8.28 8.44 2wbjG1 THR 106 HA -0.01 0.45 0.99 -0.75 4.39 5.07 2wbjG1 THR 106 HB 0.03 0.03 -0.01 -0.04 4.32 4.33 2wbjG1 THR 106 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.19 2wbjG1 ARG 107 H 0.00 0.60 0.29 -0.55 8.46 8.80 2wbjG1 ARG 107 HA 0.03 0.05 1.01 -0.75 4.34 4.67 2wbjG1 ARG 107 HB2 0.02 0.04 0.14 -0.04 1.90 2.06 2wbjG1 ARG 107 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.74 2wbjG1 ARG 107 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 2wbjG1 ARG 107 HG3 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2wbjG1 ARG 107 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2wbjG1 ARG 107 HD3 0.02 0.03 -0.03 -0.04 3.22 3.20 2wbjG1 LEU 108 H 0.11 0.68 0.42 -0.55 8.37 9.03 2wbjG1 LEU 108 HA 0.03 0.30 1.11 -0.75 4.35 5.03 2wbjG1 LEU 108 HB2 0.08 -0.02 -0.06 -0.04 1.64 1.59 2wbjG1 LEU 108 HB3 0.18 0.00 0.14 -0.04 1.64 1.92 2wbjG1 LEU 108 HG 0.01 0.03 -0.23 -0.04 1.64 1.40 2wbjG1 LEU 108 HD13 -0.07 0.00 -0.13 -0.04 0.93 0.69 2wbjG1 LEU 108 HD23 -0.07 -0.00 -0.20 -0.04 0.89 0.57 2wbjG1 LYS 109 H 0.02 0.68 0.32 -0.55 8.42 8.89 2wbjG1 LYS 109 HA 0.03 0.11 0.89 -0.75 4.32 4.59 2wbjG1 LYS 109 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2wbjG1 LYS 109 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.75 2wbjG1 LYS 109 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 2wbjG1 LYS 109 HG3 0.03 -0.00 -0.15 -0.04 1.46 1.29 2wbjG1 LYS 109 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 2wbjG1 LYS 109 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2wbjG1 LYS 109 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 2wbjG1 LYS 109 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 2wbjG1 VAL 110 H 0.02 0.19 0.06 -0.55 8.24 7.96 2wbjG1 VAL 110 HA -0.01 0.17 0.92 -0.75 4.13 4.46 2wbjG1 VAL 110 HB 0.00 -0.00 0.12 -0.04 2.12 2.20 2wbjG1 VAL 110 HG13 -0.02 -0.01 -0.44 -0.04 0.97 0.46 2wbjG1 VAL 110 HG23 0.00 -0.02 -0.32 -0.04 0.95 0.57 2wbjG1 LEU 111 H -0.01 0.73 0.33 -0.55 8.37 8.88 2wbjG1 LEU 111 HA -0.03 0.08 0.72 -0.75 4.35 4.37 2wbjG1 LEU 111 HB2 -0.02 0.01 0.01 -0.04 1.64 1.59 2wbjG1 LEU 111 HB3 -0.02 -0.03 0.10 -0.04 1.64 1.65 2wbjG1 LEU 111 HG -0.01 0.17 0.15 -0.04 1.64 1.91 2wbjG1 LEU 111 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2wbjG1 LEU 111 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.67 2wbjG1 PRO 112 HA -0.06 0.17 0.44 -0.51 4.44 4.49 2wbjG1 PRO 112 HB2 -0.12 0.02 -0.12 -0.04 2.28 2.01 2wbjG1 PRO 112 HB3 -0.09 0.00 0.04 -0.04 2.02 1.93 2wbjG1 PRO 112 HG2 -0.14 -0.03 -0.11 -0.04 2.03 1.71 2wbjG1 PRO 112 HG3 -0.12 0.01 -0.04 -0.04 2.03 1.83 2wbjG1 PRO 112 HD2 -0.08 0.08 0.18 -0.04 3.68 3.82 2wbjG1 PRO 112 HD3 -0.06 0.19 0.22 -0.04 3.65 3.95 2wbjG1 ASN 113 H -0.07 0.16 0.07 -0.55 8.53 8.15 2wbjG1 ASN 113 HA -0.05 0.15 0.84 -0.75 4.76 4.94 2wbjG1 ASN 113 HB2 -0.04 -0.01 0.15 -0.04 2.88 2.93 2wbjG1 ASN 113 HB3 -0.04 0.03 -0.04 -0.04 2.79 2.70 2wbjG1 ASN 113 HD21 -0.02 -0.06 -0.10 -0.04 7.03 6.80 2wbjG1 ASN 113 HD22 -0.03 0.03 -0.06 -0.04 7.74 7.64 2wbjG1 ILE 114 H -0.08 0.17 -0.04 -0.55 8.25 7.75 2wbjG1 ILE 114 HA -0.13 0.12 0.65 -0.75 4.18 4.07 2wbjG1 ILE 114 HB -0.08 -0.12 0.14 -0.04 1.89 1.79 2wbjG1 ILE 114 HG12 -0.14 -0.01 -0.04 -0.04 1.49 1.25 2wbjG1 ILE 114 HG13 -0.21 0.17 -0.01 -0.04 1.21 1.12 2wbjG1 ILE 114 HG23 -0.10 0.03 -0.36 -0.04 0.93 0.47 2wbjG1 ILE 114 HD13 -0.25 0.01 -0.21 -0.04 0.88 0.40 2wbjG1 GLN 115 H -0.05 0.24 0.12 -0.55 8.47 8.23 2wbjG1 GLN 115 HA -0.01 0.09 0.42 -0.75 4.36 4.10 2wbjG1 GLN 115 HB2 -0.02 0.05 0.09 -0.04 2.15 2.23 2wbjG1 GLN 115 HB3 0.01 0.02 0.02 -0.04 2.02 2.04 2wbjG1 GLN 115 HG2 0.00 0.00 0.01 -0.04 2.40 2.37 2wbjG1 GLN 115 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 2wbjG1 GLN 115 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2wbjG1 GLN 115 HE22 -0.00 0.01 0.01 -0.04 7.69 7.66 2wbjG1 ASN 116 H 0.02 0.04 -0.08 -0.55 8.53 7.96 2wbjG1 ASN 116 HA 0.03 0.28 0.89 -0.75 4.76 5.21 2wbjG1 ASN 116 HB2 0.10 -0.06 0.13 -0.04 2.88 3.01 2wbjG1 ASN 116 HB3 0.07 0.03 0.06 -0.04 2.79 2.91 2wbjG1 ASN 116 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2wbjG1 ASN 116 HD22 0.06 -0.02 -0.01 -0.04 7.74 7.74 2wbjG1 PRO 117 HA 0.02 0.10 0.61 -0.51 4.44 4.66 2wbjG1 PRO 117 HB2 0.02 0.01 0.04 -0.04 2.28 2.32 2wbjG1 PRO 117 HB3 -0.00 -0.10 -0.02 -0.04 2.02 1.85 2wbjG1 PRO 117 HG2 0.02 0.03 0.09 -0.04 2.03 2.12 2wbjG1 PRO 117 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2wbjG1 PRO 117 HD2 0.02 0.11 0.14 -0.04 3.68 3.91 2wbjG1 PRO 117 HD3 0.01 0.24 -0.40 -0.04 3.65 3.46 2wbjG1 ASP 118 H 0.05 0.21 0.16 -0.55 8.40 8.26 2wbjG1 ASP 118 HA 0.03 0.10 0.09 -0.75 4.63 4.09 2wbjG1 ASP 118 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 2wbjG1 ASP 118 HB3 0.04 0.06 0.14 -0.04 2.70 2.91 2wbjG1 PRO 119 HA -0.01 0.22 0.19 -0.51 4.44 4.33 2wbjG1 PRO 119 HB2 0.10 -0.04 0.01 -0.04 2.28 2.31 2wbjG1 PRO 119 HB3 0.12 -0.05 0.04 -0.04 2.02 2.09 2wbjG1 PRO 119 HG2 0.07 -0.01 0.04 -0.04 2.03 2.09 2wbjG1 PRO 119 HG3 0.08 -0.08 0.13 -0.04 2.03 2.12 2wbjG1 PRO 119 HD2 0.03 0.10 0.02 -0.04 3.68 3.79 2wbjG1 PRO 119 HD3 0.04 0.12 -0.16 -0.04 3.65 3.60 2wbjG1 ALA 120 H -0.08 0.54 0.42 -0.55 8.40 8.74 2wbjG1 ALA 120 HA -0.32 -0.02 0.68 -0.75 4.34 3.93 2wbjG1 ALA 120 HB3 -0.48 0.05 0.02 -0.04 1.41 0.96 2wbjG1 VAL 121 H -0.77 0.49 0.24 -0.55 8.24 7.65 2wbjG1 VAL 121 HA -0.08 0.39 1.03 -0.75 4.13 4.71 2wbjG1 VAL 121 HB -0.44 0.02 0.13 -0.04 2.12 1.79 2wbjG1 VAL 121 HG13 0.27 -0.01 -0.18 -0.04 0.97 1.01 2wbjG1 VAL 121 HG23 -0.17 -0.03 -0.10 -0.04 0.95 0.60 2wbjG1 TYR 122 H 0.11 0.52 0.29 -0.55 8.29 8.66 2wbjG1 TYR 122 HA 0.05 0.24 0.99 -0.75 4.56 5.09 2wbjG1 TYR 122 HB2 0.07 -0.04 0.03 -0.04 3.06 3.08 2wbjG1 TYR 122 HB3 0.06 0.05 0.01 -0.04 2.98 3.06 2wbjG1 TYR 122 HD2 0.05 0.05 -0.03 -0.04 7.15 7.17 2wbjG1 TYR 122 HE2 0.02 -0.00 -0.07 -0.04 6.85 6.75 2wbjG1 GLN 123 H 0.20 0.22 0.17 -0.55 8.47 8.52 2wbjG1 GLN 123 HA 0.14 0.19 0.90 -0.75 4.36 4.84 2wbjG1 GLN 123 HB2 0.09 -0.07 0.06 -0.04 2.15 2.18 2wbjG1 GLN 123 HB3 0.12 0.03 0.15 -0.04 2.02 2.28 2wbjG1 GLN 123 HG2 0.07 -0.03 -0.06 -0.04 2.40 2.34 2wbjG1 GLN 123 HG3 0.08 0.01 -0.51 -0.04 2.39 1.93 2wbjG1 GLN 123 HE21 0.04 -0.00 -0.10 -0.04 6.97 6.87 2wbjG1 GLN 123 HE22 0.08 0.07 0.06 -0.04 7.69 7.87 2wbjG1 LEU 124 H 0.13 0.68 0.35 -0.55 8.37 8.98 2wbjG1 LEU 124 HA 0.07 0.12 0.96 -0.75 4.35 4.75 2wbjG1 LEU 124 HB2 0.11 0.03 0.10 -0.04 1.64 1.84 2wbjG1 LEU 124 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.63 2wbjG1 LEU 124 HG 0.08 0.04 -0.17 -0.04 1.64 1.55 2wbjG1 LEU 124 HD13 0.15 0.01 -0.21 -0.04 0.93 0.84 2wbjG1 LEU 124 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 2wbjG1 ARG 125 H 0.05 0.13 0.06 -0.55 8.46 8.14 2wbjG1 ARG 125 HA 0.05 0.17 0.13 -0.75 4.34 3.94 2wbjG1 ARG 125 HB2 0.05 -0.00 -0.09 -0.04 1.90 1.82 2wbjG1 ARG 125 HB3 0.04 0.00 0.10 -0.04 1.80 1.90 2wbjG1 ARG 125 HG2 0.04 0.04 0.11 -0.04 1.67 1.82 2wbjG1 ARG 125 HG3 0.06 0.06 0.15 -0.04 1.67 1.89 2wbjG1 ARG 125 HD2 0.03 -0.02 0.07 -0.04 3.22 3.26 2wbjG1 ARG 125 HD3 0.04 0.04 0.04 -0.04 3.22 3.30 2wbjG1 SER 129 HA 0.00 -0.07 0.26 -0.75 4.49 3.93 2wbjG1 SER 129 HB2 -0.00 -0.08 0.27 -0.04 3.95 4.09 2wbjG1 SER 129 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.91 2wbjG1 SER 130 H 0.00 0.28 0.15 -0.55 8.46 8.35 2wbjG1 SER 130 HA 0.00 0.05 0.49 -0.75 4.49 4.28 2wbjG1 SER 130 HB2 -0.01 -0.05 -0.00 -0.04 3.95 3.84 2wbjG1 SER 130 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.87 2wbjG1 ASP 131 H 0.01 0.01 0.08 -0.55 8.40 7.95 2wbjG1 ASP 131 HA 0.03 0.19 0.15 -0.75 4.63 4.25 2wbjG1 ASP 131 HB2 0.03 -0.01 0.13 -0.04 2.71 2.82 2wbjG1 ASP 131 HB3 0.04 -0.06 0.11 -0.04 2.70 2.75 2wbjG1 LYS 132 H 0.07 0.00 0.13 -0.55 8.42 8.07 2wbjG1 LYS 132 HA 0.13 -0.03 0.25 -0.75 4.32 3.91 2wbjG1 LYS 132 HB2 -0.03 0.26 0.27 -0.04 1.87 2.33 2wbjG1 LYS 132 HB3 0.04 -0.11 0.05 -0.04 1.79 1.72 2wbjG1 LYS 132 HG2 0.03 -0.10 -0.27 -0.04 1.46 1.07 2wbjG1 LYS 132 HG3 -0.11 0.04 -0.04 -0.04 1.46 1.31 2wbjG1 LYS 132 HD2 0.04 0.02 -0.08 -0.04 1.69 1.63 2wbjG1 LYS 132 HD3 0.29 -0.09 -0.13 -0.04 1.68 1.72 2wbjG1 LYS 132 HE2 0.27 -0.04 -0.03 -0.04 2.99 3.14 2wbjG1 LYS 132 HE3 0.11 -0.02 -0.05 -0.04 2.99 2.99 2wbjG1 SER 133 H 0.23 0.13 0.11 -0.55 8.46 8.39 2wbjG1 SER 133 HA 0.14 0.15 0.52 -0.75 4.49 4.54 2wbjG1 SER 133 HB2 0.15 0.09 -0.02 -0.04 3.95 4.13 2wbjG1 SER 133 HB3 0.30 0.01 0.11 -0.04 3.93 4.31 2wbjG1 VAL 134 H 0.16 0.38 0.23 -0.55 8.24 8.47 2wbjG1 VAL 134 HA 0.38 0.21 0.98 -0.75 4.13 4.95 2wbjG1 VAL 134 HB 0.21 0.06 -0.06 -0.04 2.12 2.29 2wbjG1 VAL 134 HG13 0.15 -0.02 -0.13 -0.04 0.97 0.93 2wbjG1 VAL 134 HG23 0.10 -0.02 0.05 -0.04 0.95 1.04 2wbjG1 CYS 135 H 0.35 0.90 0.52 -0.55 8.50 9.72 2wbjG1 CYS 135 HA 0.21 0.29 0.98 -0.75 4.58 5.31 2wbjG1 CYS 135 HB2 0.21 -0.01 0.12 -0.04 2.97 3.25 2wbjG1 CYS 135 HB3 0.28 -0.03 0.04 -0.04 2.97 3.23 2wbjG1 LEU 136 H 0.28 0.43 0.25 -0.55 8.37 8.77 2wbjG1 LEU 136 HA 0.35 0.22 1.09 -0.75 4.35 5.25 2wbjG1 LEU 136 HB2 0.23 0.00 -0.15 -0.04 1.64 1.68 2wbjG1 LEU 136 HB3 0.28 -0.01 0.14 -0.04 1.64 2.00 2wbjG1 LEU 136 HG 0.23 0.01 -0.30 -0.04 1.64 1.54 2wbjG1 LEU 136 HD13 0.18 0.02 -0.11 -0.04 0.93 0.98 2wbjG1 LEU 136 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 2wbjG1 PHE 137 H 0.45 0.50 0.30 -0.55 8.34 9.04 2wbjG1 PHE 137 HA -0.16 0.28 1.04 -0.75 4.62 5.02 2wbjG1 PHE 137 HB2 -1.33 -0.05 0.06 -0.04 3.15 1.79 2wbjG1 PHE 137 HB3 -0.39 -0.01 0.17 -0.04 3.06 2.78 2wbjG1 PHE 137 HD2 -0.58 0.09 -0.08 -0.04 7.28 6.66 2wbjG1 PHE 137 HE2 -0.70 0.02 -0.11 -0.04 7.38 6.55 2wbjG1 PHE 137 HZ -0.39 -0.11 -0.01 -0.04 7.32 6.77 2wbjG1 THR 138 H -0.10 0.66 0.45 -0.55 8.28 8.74 2wbjG1 THR 138 HA 0.01 0.18 0.95 -0.75 4.39 4.78 2wbjG1 THR 138 HB 0.13 0.01 -0.24 -0.04 4.32 4.18 2wbjG1 THR 138 HG23 0.28 0.04 -0.10 -0.04 1.22 1.39 2wbjG1 ASP 139 H -0.14 0.49 0.30 -0.55 8.40 8.51 2wbjG1 ASP 139 HA -0.10 -0.01 0.38 -0.75 4.63 4.15 2wbjG1 ASP 139 HB2 0.05 0.31 -0.07 -0.04 2.71 2.96 2wbjG1 ASP 139 HB3 0.06 -0.15 0.18 -0.04 2.70 2.75 2wbjG1 PHE 140 H -0.47 0.10 -0.22 -0.55 8.34 7.19 2wbjG1 PHE 140 HA -0.12 0.14 0.83 -0.75 4.62 4.72 2wbjG1 PHE 140 HB2 -0.12 0.00 0.06 -0.04 3.15 3.05 2wbjG1 PHE 140 HB3 -0.49 -0.00 -0.03 -0.04 3.06 2.50 2wbjG1 PHE 140 HD2 -0.57 0.05 -0.25 -0.04 7.28 6.47 2wbjG1 PHE 140 HE2 -0.21 0.15 -0.20 -0.04 7.38 7.08 2wbjG1 PHE 140 HZ -0.05 -0.02 -0.20 -0.04 7.32 7.01 2wbjG1 ASP 141 H 0.08 0.11 0.13 -0.55 8.40 8.18 2wbjG1 ASP 141 HA -0.09 0.09 0.45 -0.75 4.63 4.33 2wbjG1 ASP 141 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 2wbjG1 ASP 141 HB3 0.01 0.12 0.12 -0.04 2.70 2.91 2wbjG1 SER 142 H -0.05 0.14 0.15 -0.55 8.46 8.15 2wbjG1 SER 142 HA -0.04 0.13 0.24 -0.75 4.49 4.06 2wbjG1 SER 142 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 2wbjG1 SER 142 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 2wbjG1 GLN 143 H 0.06 0.01 -0.86 -0.55 8.47 7.13 2wbjG1 GLN 143 HA 0.05 0.22 0.74 -0.75 4.36 4.61 2wbjG1 GLN 143 HB2 0.04 -0.04 -0.04 -0.04 2.15 2.07 2wbjG1 GLN 143 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2wbjG1 GLN 143 HG2 0.02 0.08 -0.11 -0.04 2.40 2.35 2wbjG1 GLN 143 HG3 0.01 -0.06 -0.12 -0.04 2.39 2.18 2wbjG1 GLN 143 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2wbjG1 GLN 143 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2wbjG1 THR 144 H 0.19 0.33 -0.18 -0.55 8.28 8.08 2wbjG1 THR 144 HA 0.08 0.15 0.82 -0.75 4.39 4.69 2wbjG1 THR 144 HB 0.19 -0.01 0.00 -0.04 4.32 4.47 2wbjG1 THR 144 HG23 0.05 0.03 -0.00 -0.04 1.22 1.26 2wbjG1 ASN 145 H 0.05 0.18 0.13 -0.55 8.53 8.35 2wbjG1 ASN 145 HA 0.09 0.07 0.69 -0.75 4.76 4.85 2wbjG1 ASN 145 HB2 0.03 0.00 0.09 -0.04 2.88 2.96 2wbjG1 ASN 145 HB3 0.04 0.03 -0.12 -0.04 2.79 2.69 2wbjG1 ASN 145 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2wbjG1 ASN 145 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.68 2wbjG1 VAL 146 H 0.08 0.11 0.15 -0.55 8.24 8.03 2wbjG1 VAL 146 HA 0.02 0.21 0.89 -0.75 4.13 4.50 2wbjG1 VAL 146 HB 0.12 -0.08 0.13 -0.04 2.12 2.25 2wbjG1 VAL 146 HG13 0.20 0.04 -0.12 -0.04 0.97 1.05 2wbjG1 VAL 146 HG23 0.07 -0.00 -0.13 -0.04 0.95 0.84 2wbjG1 SER 147 H 0.04 0.23 0.10 -0.55 8.46 8.28 2wbjG1 SER 147 HA 0.03 0.09 0.69 -0.75 4.49 4.54 2wbjG1 SER 147 HB2 0.01 0.08 -0.00 -0.04 3.95 4.00 2wbjG1 SER 147 HB3 0.01 -0.06 0.08 -0.04 3.93 3.91 2wbjG1 GLN 148 H 0.00 0.03 0.11 -0.55 8.47 8.07 2wbjG1 GLN 148 HA -0.02 0.14 0.46 -0.75 4.36 4.19 2wbjG1 GLN 148 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 2wbjG1 GLN 148 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.06 2wbjG1 GLN 148 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 2wbjG1 GLN 148 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.38 2wbjG1 GLN 148 HE21 0.00 -0.00 0.07 -0.04 6.97 7.00 2wbjG1 GLN 148 HE22 0.00 -0.04 0.05 -0.04 7.69 7.66 2wbjG1 SER 149 H -0.09 0.06 0.12 -0.55 8.46 8.01 2wbjG1 SER 149 HA -0.11 0.11 0.15 -0.75 4.49 3.89 2wbjG1 SER 149 HB2 -0.21 -0.08 -0.02 -0.04 3.95 3.60 2wbjG1 SER 149 HB3 -0.22 -0.05 -0.03 -0.04 3.93 3.59 2wbjG1 LYS 150 H -0.08 0.14 0.09 -0.55 8.42 8.01 2wbjG1 LYS 150 HA -0.05 0.12 0.54 -0.75 4.32 4.18 2wbjG1 LYS 150 HB2 -0.05 -0.07 0.14 -0.04 1.87 1.85 2wbjG1 LYS 150 HB3 -0.04 -0.04 -0.02 -0.04 1.79 1.65 2wbjG1 LYS 150 HG2 -0.04 0.09 -0.01 -0.04 1.46 1.47 2wbjG1 LYS 150 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.40 2wbjG1 LYS 150 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.54 2wbjG1 LYS 150 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 2wbjG1 LYS 150 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.93 2wbjG1 LYS 150 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.87 2wbjG1 ASP 151 H -0.09 0.09 0.05 -0.55 8.40 7.91 2wbjG1 ASP 151 HA -0.08 0.11 0.72 -0.75 4.63 4.62 2wbjG1 ASP 151 HB2 -0.07 0.05 0.09 -0.04 2.71 2.73 2wbjG1 ASP 151 HB3 -0.14 -0.02 0.03 -0.04 2.70 2.52 2wbjG1 SER 152 H -0.10 0.16 0.12 -0.55 8.46 8.09 2wbjG1 SER 152 HA -0.16 0.19 0.16 -0.75 4.49 3.93 2wbjG1 SER 152 HB2 -0.08 0.02 0.12 -0.04 3.95 3.98 2wbjG1 SER 152 HB3 -0.07 0.08 0.10 -0.04 3.93 3.99 2wbjG1 ASP 153 H -0.20 -0.02 -0.45 -0.55 8.40 7.18 2wbjG1 ASP 153 HA -0.39 0.23 0.79 -0.75 4.63 4.49 2wbjG1 ASP 153 HB2 -0.16 -0.05 0.04 -0.04 2.71 2.50 2wbjG1 ASP 153 HB3 -0.15 -0.02 0.17 -0.04 2.70 2.66 2wbjG1 VAL 154 H -0.45 0.45 -0.23 -0.55 8.24 7.46 2wbjG1 VAL 154 HA -0.71 0.14 0.84 -0.75 4.13 3.64 2wbjG1 VAL 154 HB -0.36 0.03 0.03 -0.04 2.12 1.78 2wbjG1 VAL 154 HG13 -0.64 0.01 -0.04 -0.04 0.97 0.26 2wbjG1 VAL 154 HG23 -0.29 -0.03 -0.09 -0.04 0.95 0.49 2wbjG1 TYR 155 H -0.76 0.58 0.31 -0.55 8.29 7.87 2wbjG1 TYR 155 HA -0.48 0.17 1.01 -0.75 4.56 4.52 2wbjG1 TYR 155 HB2 -2.39 -0.02 0.13 -0.04 3.06 0.74 2wbjG1 TYR 155 HB3 -1.15 0.01 -0.02 -0.04 2.98 1.78 2wbjG1 TYR 155 HD2 -0.43 0.01 -0.04 -0.04 7.15 6.64 2wbjG1 TYR 155 HE2 -0.04 -0.02 -0.04 -0.04 6.85 6.71 2wbjG1 ILE 156 H -0.20 0.22 0.18 -0.55 8.25 7.90 2wbjG1 ILE 156 HA -0.12 0.31 1.17 -0.75 4.18 4.79 2wbjG1 ILE 156 HB -0.08 -0.08 0.09 -0.04 1.89 1.79 2wbjG1 ILE 156 HG12 -0.34 -0.02 -0.07 -0.04 1.49 1.03 2wbjG1 ILE 156 HG13 -0.28 -0.16 -0.56 -0.04 1.21 0.16 2wbjG1 ILE 156 HG23 0.13 0.06 -0.18 -0.04 0.93 0.89 2wbjG1 ILE 156 HD13 -0.17 0.03 -0.12 -0.04 0.88 0.58 2wbjG1 THR 157 H 0.13 0.49 0.30 -0.55 8.28 8.65 2wbjG1 THR 157 HA 0.10 0.04 0.58 -0.75 4.39 4.35 2wbjG1 THR 157 HB 0.17 0.07 0.17 -0.04 4.32 4.69 2wbjG1 THR 157 HG23 0.32 0.00 0.04 -0.04 1.22 1.54 2wbjG1 ASP 158 H 0.10 0.04 0.17 -0.55 8.40 8.17 2wbjG1 ASP 158 HA 0.12 0.16 0.70 -0.75 4.63 4.85 2wbjG1 ASP 158 HB2 0.08 -0.04 0.16 -0.04 2.71 2.87 2wbjG1 ASP 158 HB3 0.09 0.07 0.04 -0.04 2.70 2.86 2wbjG1 LYS 159 H 0.15 0.07 0.18 -0.55 8.42 8.26 2wbjG1 LYS 159 HA 0.22 0.32 0.64 -0.75 4.32 4.74 2wbjG1 LYS 159 HB2 0.24 -0.05 0.02 -0.04 1.87 2.04 2wbjG1 LYS 159 HB3 0.37 0.00 0.06 -0.04 1.79 2.18 2wbjG1 LYS 159 HG2 0.14 -0.06 0.15 -0.04 1.46 1.65 2wbjG1 LYS 159 HG3 0.10 -0.02 -0.02 -0.04 1.46 1.48 2wbjG1 LYS 159 HD2 0.26 -0.03 -0.04 -0.04 1.69 1.84 2wbjG1 LYS 159 HD3 0.22 0.13 0.05 -0.04 1.68 2.04 2wbjG1 LYS 159 HE2 0.08 -0.04 -0.03 -0.04 2.99 2.96 2wbjG1 LYS 159 HE3 0.05 -0.06 -0.06 -0.04 2.99 2.87 2wbjG1 THR 160 H 0.08 0.47 0.44 -0.55 8.28 8.72 2wbjG1 THR 160 HA 0.03 0.14 0.78 -0.75 4.39 4.58 2wbjG1 THR 160 HB 0.04 -0.02 -0.02 -0.04 4.32 4.28 2wbjG1 THR 160 HG23 0.03 0.00 0.11 -0.04 1.22 1.32 2wbjG1 VAL 161 H -0.01 0.16 0.19 -0.55 8.24 8.03 2wbjG1 VAL 161 HA -0.09 0.25 0.83 -0.75 4.13 4.37 2wbjG1 VAL 161 HB -0.04 -0.03 0.07 -0.04 2.12 2.08 2wbjG1 VAL 161 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.72 2wbjG1 VAL 161 HG23 -0.05 0.02 0.03 -0.04 0.95 0.91 2wbjG1 LEU 162 H -0.07 0.59 0.37 -0.55 8.37 8.71 2wbjG1 LEU 162 HA -0.02 0.17 0.82 -0.75 4.35 4.57 2wbjG1 LEU 162 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.55 2wbjG1 LEU 162 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 2wbjG1 LEU 162 HG -0.02 -0.05 0.12 -0.04 1.64 1.65 2wbjG1 LEU 162 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 2wbjG1 LEU 162 HD23 0.00 0.02 -0.14 -0.04 0.89 0.73 2wbjG1 ASP 163 H -0.01 0.22 0.10 -0.55 8.40 8.17 2wbjG1 ASP 163 HA -0.04 0.22 0.89 -0.75 4.63 4.95 2wbjG1 ASP 163 HB2 -0.02 0.00 -0.01 -0.04 2.71 2.63 2wbjG1 ASP 163 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.80 2wbjG1 MET 164 H 0.05 0.84 0.24 -0.55 8.47 9.06 2wbjG1 MET 164 HA 0.04 0.12 0.90 -0.75 4.52 4.83 2wbjG1 MET 164 HB2 0.18 0.10 0.25 -0.04 2.15 2.64 2wbjG1 MET 164 HB3 0.07 -0.09 0.08 -0.04 2.03 2.05 2wbjG1 MET 164 HG2 0.06 0.01 -0.01 -0.04 2.63 2.65 2wbjG1 MET 164 HG3 0.12 0.04 -0.09 -0.04 2.56 2.59 2wbjG1 MET 164 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 2wbjG1 ARG 165 H 0.02 0.31 0.05 -0.55 8.46 8.28 2wbjG1 ARG 165 HA 0.02 0.08 0.34 -0.75 4.34 4.02 2wbjG1 ARG 165 HB2 0.01 0.00 0.11 -0.04 1.90 1.98 2wbjG1 ARG 165 HB3 0.01 0.06 0.02 -0.04 1.80 1.84 2wbjG1 ARG 165 HG2 0.00 0.04 0.02 -0.04 1.67 1.69 2wbjG1 ARG 165 HG3 0.00 -0.04 -0.03 -0.04 1.67 1.56 2wbjG1 ARG 165 HD2 0.01 0.14 0.05 -0.04 3.22 3.38 2wbjG1 ARG 165 HD3 0.01 0.00 0.07 -0.04 3.22 3.26 2wbjG1 SER 166 H 0.02 0.07 -0.10 -0.55 8.46 7.90 2wbjG1 SER 166 HA 0.01 0.12 0.40 -0.75 4.49 4.26 2wbjG1 SER 166 HB2 0.00 0.06 0.03 -0.04 3.95 4.01 2wbjG1 SER 166 HB3 0.01 0.01 0.09 -0.04 3.93 3.99 2wbjG1 MET 167 H 0.04 0.11 -0.47 -0.55 8.47 7.61 2wbjG1 MET 167 HA 0.02 0.23 0.84 -0.75 4.52 4.84 2wbjG1 MET 167 HB2 0.05 -0.05 -0.02 -0.04 2.15 2.09 2wbjG1 MET 167 HB3 0.01 0.04 0.02 -0.04 2.03 2.06 2wbjG1 MET 167 HG2 -0.02 0.08 -0.05 -0.04 2.63 2.60 2wbjG1 MET 167 HG3 -0.01 -0.09 -0.24 -0.04 2.56 2.18 2wbjG1 MET 167 HE3 -0.06 0.00 -0.02 -0.04 2.10 1.98 2wbjG1 ASP 168 H 0.04 0.18 -0.20 -0.55 8.40 7.88 2wbjG1 ASP 168 HA 0.04 -0.04 0.33 -0.75 4.63 4.20 2wbjG1 ASP 168 HB2 0.04 0.11 0.02 -0.04 2.71 2.84 2wbjG1 ASP 168 HB3 0.03 -0.05 0.23 -0.04 2.70 2.87 2wbjG1 PHE 169 H 0.12 0.38 0.06 -0.55 8.34 8.34 2wbjG1 PHE 169 HA -0.02 0.16 0.88 -0.75 4.62 4.89 2wbjG1 PHE 169 HB2 -0.02 0.16 -0.25 -0.04 3.15 3.00 2wbjG1 PHE 169 HB3 -0.02 -0.12 -0.00 -0.04 3.06 2.88 2wbjG1 PHE 169 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.10 2wbjG1 PHE 169 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 2wbjG1 PHE 169 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 2wbjG1 LYS 170 H -0.58 0.21 0.18 -0.55 8.42 7.68 2wbjG1 LYS 170 HA -0.25 0.39 1.16 -0.75 4.32 4.86 2wbjG1 LYS 170 HB2 -0.26 -0.01 0.06 -0.04 1.87 1.62 2wbjG1 LYS 170 HB3 -0.21 0.01 0.01 -0.04 1.79 1.55 2wbjG1 LYS 170 HG2 -0.10 0.02 -0.05 -0.04 1.46 1.29 2wbjG1 LYS 170 HG3 -0.12 -0.02 -0.16 -0.04 1.46 1.12 2wbjG1 LYS 170 HD2 -0.10 0.03 -0.06 -0.04 1.69 1.52 2wbjG1 LYS 170 HD3 -0.06 -0.04 -0.07 -0.04 1.68 1.46 2wbjG1 LYS 170 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 2wbjG1 LYS 170 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 2wbjG1 SER 171 H -0.21 0.45 0.34 -0.55 8.46 8.49 2wbjG1 SER 171 HA -0.33 0.10 0.73 -0.75 4.49 4.24 2wbjG1 SER 171 HB2 -0.06 -0.00 0.12 -0.04 3.95 3.97 2wbjG1 SER 171 HB3 -0.02 0.07 -0.12 -0.04 3.93 3.82 2wbjG1 ASN 172 H -0.39 0.15 0.17 -0.55 8.53 7.92 2wbjG1 ASN 172 HA -0.26 0.35 0.96 -0.75 4.76 5.06 2wbjG1 ASN 172 HB2 -1.20 0.11 0.13 -0.04 2.88 1.87 2wbjG1 ASN 172 HB3 -1.10 0.02 -0.00 -0.04 2.79 1.67 2wbjG1 ASN 172 HD21 -0.22 -0.04 -0.09 -0.04 7.03 6.64 2wbjG1 ASN 172 HD22 -0.43 0.23 -0.03 -0.04 7.74 7.47 2wbjG1 SER 173 H -0.06 0.36 0.38 -0.55 8.46 8.60 2wbjG1 SER 173 HA 0.16 0.23 0.77 -0.75 4.49 4.89 2wbjG1 SER 173 HB2 0.12 0.05 0.06 -0.04 3.95 4.14 2wbjG1 SER 173 HB3 0.03 -0.01 -0.16 -0.04 3.93 3.75 2wbjG1 ALA 174 H 0.29 0.81 0.38 -0.55 8.40 9.34 2wbjG1 ALA 174 HA 0.25 0.20 0.54 -0.75 4.34 4.57 2wbjG1 ALA 174 HB3 0.32 0.02 -0.08 -0.04 1.41 1.63 2wbjG1 VAL 175 H 0.29 0.18 0.16 -0.55 8.24 8.33 2wbjG1 VAL 175 HA 0.38 0.26 1.13 -0.75 4.13 5.14 2wbjG1 VAL 175 HB 0.35 -0.07 0.12 -0.04 2.12 2.49 2wbjG1 VAL 175 HG13 0.44 0.03 -0.13 -0.04 0.97 1.26 2wbjG1 VAL 175 HG23 0.22 -0.00 -0.11 -0.04 0.95 1.01 2wbjG1 ALA 176 H 0.32 0.60 0.33 -0.55 8.40 9.09 2wbjG1 ALA 176 HA -0.06 0.39 1.07 -0.75 4.34 4.98 2wbjG1 ALA 176 HB3 -0.43 -0.02 0.01 -0.04 1.41 0.93 2wbjG1 TRP 177 H -0.30 0.63 0.38 -0.55 7.97 8.14 2wbjG1 TRP 177 HA 0.14 0.29 0.99 -0.75 4.62 5.29 2wbjG1 TRP 177 HB2 0.08 0.00 0.00 -0.04 3.23 3.27 2wbjG1 TRP 177 HB3 0.09 -0.02 -0.20 -0.04 3.23 3.06 2wbjG1 TRP 177 HD1 0.06 -0.09 -0.31 -0.04 7.22 6.83 2wbjG1 TRP 177 HE1 0.02 -0.01 -0.08 -0.04 10.20 10.08 2wbjG1 TRP 177 HE3 0.08 -0.03 -0.20 -0.04 7.59 7.39 2wbjG1 TRP 177 HZ2 -0.27 0.00 -0.06 -0.04 7.44 7.07 2wbjG1 TRP 177 HZ3 0.05 -0.01 -0.08 -0.04 7.13 7.04 2wbjG1 TRP 177 HH2 -0.05 0.00 -0.07 -0.04 7.19 7.03 2wbjG1 SER 178 H 0.09 0.55 0.36 -0.55 8.46 8.91 2wbjG1 SER 178 HA -0.05 0.10 0.51 -0.75 4.49 4.31 2wbjG1 SER 178 HB2 -1.08 0.06 0.01 -0.04 3.95 2.90 2wbjG1 SER 178 HB3 -0.73 0.01 0.07 -0.04 3.93 3.24 2wbjG1 ASN 179 H 0.09 0.22 0.18 -0.55 8.53 8.47 2wbjG1 ASN 179 HA 0.11 0.18 0.87 -0.75 4.76 5.17 2wbjG1 ASN 179 HB2 0.08 -0.02 0.18 -0.04 2.88 3.09 2wbjG1 ASN 179 HB3 0.13 0.01 0.11 -0.04 2.79 3.00 2wbjG1 ASN 179 HD21 0.06 0.01 -0.02 -0.04 7.03 7.04 2wbjG1 ASN 179 HD22 0.06 -0.00 0.02 -0.04 7.74 7.78 2wbjG1 LYS 180 H -0.02 0.01 -0.09 -0.55 8.42 7.76 2wbjG1 LYS 180 HA 0.03 0.05 0.58 -0.75 4.32 4.22 2wbjG1 LYS 180 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 2wbjG1 LYS 180 HB3 0.07 -0.12 -0.09 -0.04 1.79 1.60 2wbjG1 LYS 180 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 2wbjG1 LYS 180 HG3 -0.05 0.04 0.06 -0.04 1.46 1.46 2wbjG1 LYS 180 HD2 -0.12 0.01 -0.09 -0.04 1.69 1.45 2wbjG1 LYS 180 HD3 -0.16 0.03 -0.05 -0.04 1.68 1.46 2wbjG1 LYS 180 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.82 2wbjG1 LYS 180 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 2wbjG1 SER 181 H 0.05 0.11 0.17 -0.55 8.46 8.24 2wbjG1 SER 181 HA 0.07 0.19 0.38 -0.75 4.49 4.37 2wbjG1 SER 181 HB2 0.04 0.04 0.04 -0.04 3.95 4.03 2wbjG1 SER 181 HB3 0.04 0.05 0.12 -0.04 3.93 4.09 2wbjG1 ASP 182 H 0.07 -0.01 -0.19 -0.55 8.40 7.72 2wbjG1 ASP 182 HA 0.04 0.23 0.55 -0.75 4.63 4.69 2wbjG1 ASP 182 HB2 0.02 0.02 0.09 -0.04 2.71 2.80 2wbjG1 ASP 182 HB3 0.03 0.01 -0.01 -0.04 2.70 2.68 2wbjG1 PHE 183 H 0.20 0.25 -0.61 -0.55 8.34 7.63 2wbjG1 PHE 183 HA -0.02 -0.03 0.24 -0.75 4.62 4.06 2wbjG1 PHE 183 HB2 -0.01 -0.14 -0.04 -0.04 3.15 2.92 2wbjG1 PHE 183 HB3 0.02 0.23 0.01 -0.04 3.06 3.28 2wbjG1 PHE 183 HD2 0.00 0.04 -0.05 -0.04 7.28 7.23 2wbjG1 PHE 183 HE2 -0.03 0.13 -0.05 -0.04 7.38 7.39 2wbjG1 PHE 183 HZ -0.11 -0.01 -0.26 -0.04 7.32 6.90 2wbjG1 ALA 184 H -0.20 0.15 0.13 -0.55 8.40 7.93 2wbjG1 ALA 184 HA -0.25 0.21 0.80 -0.75 4.34 4.34 2wbjG1 ALA 184 HB3 -0.10 0.00 0.00 -0.04 1.41 1.27 2wbjG1 CYS 185 H -0.18 0.22 0.09 -0.55 8.50 8.09 2wbjG1 CYS 185 HA -0.18 0.10 0.39 -0.75 4.58 4.13 2wbjG1 CYS 185 HB2 0.01 -0.01 0.08 -0.04 2.97 3.00 2wbjG1 CYS 185 HB3 0.14 0.08 -0.16 -0.04 2.97 2.99 2wbjG1 ALA 186 H -0.07 0.05 -0.22 -0.55 8.40 7.61 2wbjG1 ALA 186 HA -0.19 0.11 0.26 -0.75 4.34 3.76 2wbjG1 ALA 186 HB3 -0.17 0.01 0.01 -0.04 1.41 1.21 2wbjG1 ASN 187 H -0.09 0.12 -0.36 -0.55 8.53 7.66 2wbjG1 ASN 187 HA -0.03 0.15 0.79 -0.75 4.76 4.91 2wbjG1 ASN 187 HB2 -0.04 0.02 0.12 -0.04 2.88 2.94 2wbjG1 ASN 187 HB3 -0.07 0.03 -0.05 -0.04 2.79 2.66 2wbjG1 ASN 187 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.91 2wbjG1 ASN 187 HD22 -0.07 0.02 -0.07 -0.04 7.74 7.59 2wbjG1 ALA 188 H 0.04 0.42 -0.36 -0.55 8.40 7.95 2wbjG1 ALA 188 HA 0.05 0.07 0.36 -0.75 4.34 4.06 2wbjG1 ALA 188 HB3 -0.09 0.01 0.02 -0.04 1.41 1.30 2wbjG1 PHE 189 H 0.17 -0.01 -0.24 -0.55 8.34 7.71 2wbjG1 PHE 189 HA -0.04 0.25 0.54 -0.75 4.62 4.62 2wbjG1 PHE 189 HB2 -0.18 -0.06 0.01 -0.04 3.15 2.89 2wbjG1 PHE 189 HB3 -0.21 0.03 -0.13 -0.04 3.06 2.72 2wbjG1 PHE 189 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.12 2wbjG1 PHE 189 HE2 0.09 0.01 -0.21 -0.04 7.38 7.23 2wbjG1 PHE 189 HZ 0.19 -0.01 -0.20 -0.04 7.32 7.25 2wbjG1 ASN 190 H 0.07 0.04 -0.05 -0.55 8.53 8.04 2wbjG1 ASN 190 HA -0.01 -0.03 0.24 -0.75 4.76 4.21 2wbjG1 ASN 190 HB2 -0.01 0.10 -0.50 -0.04 2.88 2.43 2wbjG1 ASN 190 HB3 -0.02 0.01 0.13 -0.04 2.79 2.88 2wbjG1 ASN 190 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 2wbjG1 ASN 190 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 2wbjG1 ASN 191 H -0.00 0.01 -0.57 -0.55 8.53 7.41 2wbjG1 ASN 191 HA -0.02 0.10 0.69 -0.75 4.76 4.78 2wbjG1 ASN 191 HB2 0.02 0.14 -0.11 -0.04 2.88 2.89 2wbjG1 ASN 191 HB3 0.00 -0.09 0.08 -0.04 2.79 2.74 2wbjG1 ASN 191 HD21 -0.02 -0.10 -0.09 -0.04 7.03 6.78 2wbjG1 ASN 191 HD22 -0.01 0.11 -0.38 -0.04 7.74 7.41 2wbjG1 SER 192 H -0.03 0.10 -0.05 -0.55 8.46 7.93 2wbjG1 SER 192 HA -0.03 0.00 0.35 -0.75 4.49 4.06 2wbjG1 SER 192 HB2 -0.02 -0.04 -0.09 -0.04 3.95 3.77 2wbjG1 SER 192 HB3 -0.02 0.15 -0.03 -0.04 3.93 3.99 2wbjG1 ILE 193 H -0.08 0.05 0.03 -0.55 8.25 7.70 2wbjG1 ILE 193 HA -0.11 0.25 0.85 -0.75 4.18 4.42 2wbjG1 ILE 193 HB -0.28 0.02 0.02 -0.04 1.89 1.62 2wbjG1 ILE 193 HG12 -0.16 -0.13 -0.12 -0.04 1.49 1.04 2wbjG1 ILE 193 HG13 -0.09 -0.00 -0.21 -0.04 1.21 0.87 2wbjG1 ILE 193 HG23 -0.75 0.01 -0.21 -0.04 0.93 -0.07 2wbjG1 ILE 193 HD13 -0.11 0.03 -0.10 -0.04 0.88 0.65 2wbjG1 ILE 194 H 0.06 0.10 0.09 -0.55 8.25 7.96 2wbjG1 ILE 194 HA 0.03 0.16 0.58 -0.75 4.18 4.19 2wbjG1 ILE 194 HB 0.09 -0.05 0.10 -0.04 1.89 1.98 2wbjG1 ILE 194 HG12 0.08 0.03 0.02 -0.04 1.49 1.58 2wbjG1 ILE 194 HG13 0.08 0.01 0.03 -0.04 1.21 1.28 2wbjG1 ILE 194 HG23 0.04 0.02 -0.08 -0.04 0.93 0.88 2wbjG1 ILE 194 HD13 0.19 -0.00 0.07 -0.04 0.88 1.10 2wbjG1 PRO 195 HA 0.02 0.06 0.38 -0.51 4.44 4.39 2wbjG1 PRO 195 HB2 0.01 0.03 0.21 -0.04 2.28 2.49 2wbjG1 PRO 195 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2wbjG1 PRO 195 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 2wbjG1 PRO 195 HG3 0.00 0.03 0.10 -0.04 2.03 2.13 2wbjG1 PRO 195 HD2 0.02 0.07 0.11 -0.04 3.68 3.85 2wbjG1 PRO 195 HD3 0.01 0.20 0.27 -0.04 3.65 4.08 2wbjG1 GLU 196 H 0.04 0.22 0.18 -0.55 8.60 8.50 2wbjG1 GLU 196 HA 0.02 0.16 0.81 -0.75 4.29 4.53 2wbjG1 GLU 196 HB2 0.03 -0.07 -0.38 -0.04 2.09 1.63 2wbjG1 GLU 196 HB3 0.03 0.04 -0.11 -0.04 1.99 1.90 2wbjG1 GLU 196 HG2 0.02 0.01 0.09 -0.04 2.34 2.41 2wbjG1 GLU 196 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 2wbjG1 ASP 197 H 0.05 -0.08 0.15 -0.55 8.40 7.97 2wbjG1 ASP 197 HA -0.07 0.43 0.17 -0.75 4.63 4.41 2wbjG1 ASP 197 HB2 -0.29 -0.03 -0.01 -0.04 2.71 2.34 2wbjG1 ASP 197 HB3 -0.32 -0.09 -0.02 -0.04 2.70 2.24 2wbjG1 THR 198 H -0.18 0.23 0.27 -0.55 8.28 8.05 2wbjG1 THR 198 HA -0.07 0.07 0.76 -0.75 4.39 4.40 2wbjG1 THR 198 HB -0.08 0.01 0.05 -0.04 4.32 4.26 2wbjG1 THR 198 HG23 0.11 0.00 -0.02 -0.04 1.22 1.27 2wbjG1 PHE 199 H 0.00 0.04 0.07 -0.55 8.34 7.90 2wbjG1 PHE 199 HA -0.04 0.32 0.83 -0.75 4.62 4.98 2wbjG1 PHE 199 HB2 -0.11 -0.15 0.19 -0.04 3.15 3.04 2wbjG1 PHE 199 HB3 -0.03 0.01 0.09 -0.04 3.06 3.09 2wbjG1 PHE 199 HD2 -0.07 0.01 -0.13 -0.04 7.28 7.06 2wbjG1 PHE 199 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.27 2wbjG1 PHE 199 HZ -0.08 -0.07 -0.02 -0.04 7.32 7.10 2wbjG1 PHE 200 H 0.08 0.02 0.14 -0.55 8.34 8.02 2wbjG1 PHE 200 HA 0.08 -0.01 0.40 -0.75 4.62 4.34 2wbjG1 PHE 200 HB2 0.09 0.20 0.01 -0.04 3.15 3.41 2wbjG1 PHE 200 HB3 0.07 0.10 0.13 -0.04 3.06 3.31 2wbjG1 PHE 200 HD2 0.06 0.03 0.04 -0.04 7.28 7.36 2wbjG1 PHE 200 HE2 0.04 -0.00 0.02 -0.04 7.38 7.40 2wbjG1 PHE 200 HZ 0.03 -0.00 0.02 -0.04 7.32 7.33 2wbjG1 PRO 201 HA 0.11 0.01 0.22 -0.51 4.44 4.26 2wbjG1 PRO 201 HB2 0.07 -0.00 -0.01 -0.04 2.28 2.29 2wbjG1 PRO 201 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 2wbjG1 PRO 201 HG2 0.06 0.06 0.06 -0.04 2.03 2.18 2wbjG1 PRO 201 HG3 0.10 0.04 0.08 -0.04 2.03 2.21 2wbjG1 PRO 201 HD2 0.23 0.14 0.19 -0.04 3.68 4.20 2wbjG1 PRO 201 HD3 0.44 0.07 0.21 -0.04 3.65 4.34 2wbjG1 SER 202 H 0.07 0.09 0.07 -0.55 8.46 8.14 2wbjG1 SER 202 HA 0.07 0.20 0.50 -0.75 4.49 4.51 2wbjG1 SER 202 HB2 0.05 0.00 0.09 -0.04 3.95 4.05 2wbjG1 SER 202 HB3 0.04 -0.01 0.09 -0.04 3.93 4.00