============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 6 0.840 1.681 -2.215 35.327 -99.200 -91.000 PHE 11 1.000 3.723 -5.613 39.537 -99.200 -91.000 HIS 15 0.900 -1.913 -0.675 31.445 -99.200 -91.000 TYR 16 0.840 3.433 4.051 26.376 -99.200 -91.000 HIS 22 0.900 8.240 5.005 24.044 -99.200 -91.000 TYR 28 0.840 2.442 8.164 24.795 -99.200 -91.000 TRP 42 1.040 13.528 -2.841 29.095 -99.200 -91.000 TRP6 42 1.020 12.603 -1.408 27.447 -99.200 -91.000 TYR 45 0.840 17.798 7.110 31.063 -99.200 -91.000 TYR 50 0.840 16.583 8.239 25.896 -99.200 -91.000 TYR 55 0.840 16.443 5.850 39.739 -99.200 -91.000 PHE 56 1.000 20.785 -2.986 34.513 -99.200 -91.000 TYR 62 0.840 12.424 -4.709 38.621 -99.200 -91.000 HIS 65 0.900 8.956 5.072 44.075 -99.200 -91.000 TRP 68 1.040 12.988 1.715 39.625 -99.200 -91.000 TRP6 68 1.020 10.702 1.156 39.259 -99.200 -91.000 HIS 83 0.900 22.412 -10.689 21.786 -99.200 -91.000 HIS 87 0.900 28.804 -7.551 27.242 -99.200 -91.000 TYR 92 0.840 41.745 5.176 27.616 -99.200 -91.000 TYR 97 0.840 38.894 7.587 23.899 -99.200 -91.000 PHE 104 1.000 37.998 -3.457 34.218 -99.200 -91.000 PHE 115 1.000 42.270 2.277 36.292 -99.200 -91.000 PHE 117 1.000 44.553 6.577 38.390 -99.200 -91.000 HIS 121 0.900 37.883 13.444 35.321 -99.200 -91.000 TRP 130 1.040 30.901 -2.816 28.662 -99.200 -91.000 TRP6 130 1.020 32.309 -4.294 29.871 -99.200 -91.000 TYR 133 0.840 25.536 -0.295 39.067 -99.200 -91.000 TYR 138 0.840 28.581 -4.955 39.938 -99.200 -91.000 TYR 143 0.840 26.835 7.765 36.466 -99.200 -91.000 TYR 150 0.840 30.060 6.621 26.412 -99.200 -91.000 TYR 153 0.840 32.457 15.084 34.979 -99.200 -91.000 TRP 156 1.040 30.209 8.801 32.965 -99.200 -91.000 TRP6 156 1.020 32.532 8.733 32.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g98B1 GLY 1 HA2 0.07 -0.05 0.13 -0.51 4.01 3.65 2g98B1 GLY 1 HA3 0.12 -0.17 -0.02 -0.51 4.01 3.43 2g98B1 LYS 2 H 0.28 0.29 0.24 -0.55 8.42 8.67 2g98B1 LYS 2 HA 0.24 0.35 0.88 -0.75 4.32 5.04 2g98B1 LYS 2 HB2 0.07 0.09 -0.10 -0.04 1.87 1.88 2g98B1 LYS 2 HB3 0.07 -0.13 0.03 -0.04 1.79 1.71 2g98B1 LYS 2 HG2 -0.03 -0.13 -0.17 -0.04 1.46 1.10 2g98B1 LYS 2 HG3 -0.06 0.11 -0.10 -0.04 1.46 1.37 2g98B1 LYS 2 HD2 -0.04 -0.03 -0.09 -0.04 1.69 1.49 2g98B1 LYS 2 HD3 -0.00 0.05 -0.07 -0.04 1.68 1.61 2g98B1 LYS 2 HE2 0.00 0.00 -0.07 -0.04 2.99 2.89 2g98B1 LYS 2 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.86 2g98B1 ILE 3 H -0.31 0.71 0.33 -0.55 8.25 8.43 2g98B1 ILE 3 HA -0.35 0.19 1.02 -0.75 4.18 4.28 2g98B1 ILE 3 HB -1.89 0.04 -0.18 -0.04 1.89 -0.18 2g98B1 ILE 3 HG12 -0.50 -0.03 -0.45 -0.04 1.49 0.47 2g98B1 ILE 3 HG13 -0.49 0.07 -0.23 -0.04 1.21 0.51 2g98B1 ILE 3 HG23 -1.29 -0.00 -0.14 -0.04 0.93 -0.54 2g98B1 ILE 3 HD13 -0.74 -0.01 -0.27 -0.04 0.88 -0.18 2g98B1 THR 4 H -0.20 0.68 0.30 -0.55 8.28 8.51 2g98B1 THR 4 HA -0.26 0.21 0.96 -0.75 4.39 4.55 2g98B1 THR 4 HB -0.04 -0.08 0.14 -0.04 4.32 4.29 2g98B1 THR 4 HG23 -0.38 0.01 -0.18 -0.04 1.22 0.62 2g98B1 LEU 5 H -0.23 0.68 0.32 -0.55 8.37 8.59 2g98B1 LEU 5 HA -0.04 0.16 1.04 -0.75 4.35 4.75 2g98B1 LEU 5 HB2 -0.06 0.01 0.15 -0.04 1.64 1.70 2g98B1 LEU 5 HB3 -0.03 0.04 0.03 -0.04 1.64 1.65 2g98B1 LEU 5 HG -0.26 -0.08 -0.23 -0.04 1.64 1.02 2g98B1 LEU 5 HD13 -0.11 0.01 -0.16 -0.04 0.93 0.63 2g98B1 LEU 5 HD23 -0.27 0.01 -0.16 -0.04 0.89 0.43 2g98B1 TYR 6 H 0.26 0.76 0.36 -0.55 8.29 9.12 2g98B1 TYR 6 HA 0.16 0.28 1.06 -0.75 4.56 5.31 2g98B1 TYR 6 HB2 0.11 -0.12 -0.04 -0.04 3.06 2.97 2g98B1 TYR 6 HB3 0.11 0.29 -0.14 -0.04 2.98 3.20 2g98B1 TYR 6 HD2 0.20 0.08 -0.47 -0.04 7.15 6.92 2g98B1 TYR 6 HE2 0.00 -0.02 -0.18 -0.04 6.85 6.61 2g98B1 GLU 7 H 0.19 0.64 0.25 -0.55 8.60 9.13 2g98B1 GLU 7 HA 0.11 0.18 0.24 -0.75 4.29 4.07 2g98B1 GLU 7 HB2 0.10 -0.12 0.22 -0.04 2.09 2.25 2g98B1 GLU 7 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 2g98B1 GLU 7 HG2 0.06 0.10 0.12 -0.04 2.34 2.58 2g98B1 GLU 7 HG3 0.07 0.24 0.12 -0.04 2.34 2.73 2g98B1 ASP 8 H 0.13 0.43 0.02 -0.55 8.40 8.43 2g98B1 ASP 8 HA 0.05 0.14 0.84 -0.75 4.63 4.90 2g98B1 ASP 8 HB2 0.04 -0.02 -0.19 -0.04 2.71 2.50 2g98B1 ASP 8 HB3 0.01 -0.03 0.05 -0.04 2.70 2.69 2g98B1 ARG 9 H -0.03 0.07 0.10 -0.55 8.46 8.04 2g98B1 ARG 9 HA -0.13 0.21 0.17 -0.75 4.34 3.84 2g98B1 ARG 9 HB2 -0.16 0.19 0.31 -0.04 1.90 2.20 2g98B1 ARG 9 HB3 -0.10 -0.06 0.19 -0.04 1.80 1.79 2g98B1 ARG 9 HG2 -0.06 -0.06 0.07 -0.04 1.67 1.58 2g98B1 ARG 9 HG3 -0.10 0.02 -0.17 -0.04 1.67 1.39 2g98B1 ARG 9 HD2 -0.10 -0.02 0.04 -0.04 3.22 3.11 2g98B1 ARG 9 HD3 -0.07 -0.01 -0.00 -0.04 3.22 3.10 2g98B1 GLY 10 H -0.41 0.78 0.37 -0.55 8.43 8.63 2g98B1 GLY 10 HA2 -0.48 -0.05 0.36 -0.51 4.01 3.34 2g98B1 GLY 10 HA3 -0.19 0.03 0.14 -0.51 4.01 3.48 2g98B1 PHE 11 H -0.54 0.14 -0.47 -0.55 8.34 6.92 2g98B1 PHE 11 HA -0.96 0.01 0.09 -0.75 4.62 3.01 2g98B1 PHE 11 HB2 -0.31 0.17 -0.02 -0.04 3.15 2.95 2g98B1 PHE 11 HB3 -0.81 -0.02 0.01 -0.04 3.06 2.20 2g98B1 PHE 11 HD2 -0.16 0.10 -0.28 -0.04 7.28 6.90 2g98B1 PHE 11 HE2 0.05 0.05 -0.19 -0.04 7.38 7.24 2g98B1 PHE 11 HZ 0.02 -0.05 -0.34 -0.04 7.32 6.91 2g98B1 GLN 12 H -0.09 0.31 -0.34 -0.55 8.47 7.80 2g98B1 GLN 12 HA 0.04 0.17 0.81 -0.75 4.36 4.62 2g98B1 GLN 12 HB2 0.01 -0.06 -0.10 -0.04 2.15 1.95 2g98B1 GLN 12 HB3 0.03 -0.09 0.04 -0.04 2.02 1.96 2g98B1 GLN 12 HG2 -0.04 0.15 -0.60 -0.04 2.40 1.86 2g98B1 GLN 12 HG3 -0.04 0.03 -0.16 -0.04 2.39 2.18 2g98B1 GLN 12 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2g98B1 GLN 12 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 2g98B1 GLY 13 H 0.11 0.13 0.12 -0.55 8.43 8.25 2g98B1 GLY 13 HA2 0.10 0.03 0.30 -0.51 4.01 3.93 2g98B1 GLY 13 HA3 0.12 0.01 0.35 -0.51 4.01 3.98 2g98B1 ARG 14 H 0.10 0.06 0.19 -0.55 8.46 8.26 2g98B1 ARG 14 HA 0.07 0.06 0.60 -0.75 4.34 4.31 2g98B1 ARG 14 HB2 0.04 -0.03 0.18 -0.04 1.90 2.04 2g98B1 ARG 14 HB3 0.05 -0.07 0.21 -0.04 1.80 1.94 2g98B1 ARG 14 HG2 -0.00 0.15 0.01 -0.04 1.67 1.79 2g98B1 ARG 14 HG3 -0.05 0.01 0.16 -0.04 1.67 1.75 2g98B1 ARG 14 HD2 -0.01 0.07 0.05 -0.04 3.22 3.28 2g98B1 ARG 14 HD3 -0.00 -0.07 0.06 -0.04 3.22 3.16 2g98B1 HIS 15 H -0.35 0.13 0.28 -0.55 8.41 7.94 2g98B1 HIS 15 HA -0.07 0.31 1.02 -0.75 4.63 5.13 2g98B1 HIS 15 HB2 -0.58 0.01 0.06 -0.04 3.26 2.71 2g98B1 HIS 15 HB3 -0.09 0.03 -0.17 -0.04 3.20 2.92 2g98B1 HIS 15 HD2 -0.11 -0.04 -0.20 -0.04 6.97 6.57 2g98B1 HIS 15 HE1 0.06 -0.03 0.02 -0.04 7.75 7.76 2g98B1 TYR 16 H -0.05 0.61 0.33 -0.55 8.29 8.63 2g98B1 TYR 16 HA -0.14 0.07 0.48 -0.75 4.56 4.21 2g98B1 TYR 16 HB2 -0.08 0.19 -0.07 -0.04 3.06 3.06 2g98B1 TYR 16 HB3 -0.13 -0.05 0.00 -0.04 2.98 2.77 2g98B1 TYR 16 HD2 -0.22 -0.00 -0.02 -0.04 7.15 6.87 2g98B1 TYR 16 HE2 -0.75 -0.04 -0.02 -0.04 6.85 6.00 2g98B1 GLU 17 H -0.65 0.17 0.14 -0.55 8.60 7.72 2g98B1 GLU 17 HA -0.32 0.24 0.95 -0.75 4.29 4.41 2g98B1 GLU 17 HB2 -0.28 -0.05 0.17 -0.04 2.09 1.89 2g98B1 GLU 17 HB3 -0.26 0.02 -0.01 -0.04 1.99 1.69 2g98B1 GLU 17 HG2 -0.16 0.04 -0.05 -0.04 2.34 2.13 2g98B1 GLU 17 HG3 -0.09 -0.03 -0.05 -0.04 2.34 2.13 2g98B1 CYS 18 H -0.35 0.72 0.42 -0.55 8.50 8.74 2g98B1 CYS 18 HA -0.14 0.22 1.13 -0.75 4.58 5.05 2g98B1 CYS 18 HB2 -0.31 -0.03 -0.01 -0.04 2.97 2.57 2g98B1 CYS 18 HB3 0.30 0.05 0.04 -0.04 2.97 3.33 2g98B1 SER 19 H 0.18 0.12 0.18 -0.55 8.46 8.40 2g98B1 SER 19 HA 0.32 0.37 0.86 -0.75 4.49 5.29 2g98B1 SER 19 HB2 0.06 -0.04 -0.03 -0.04 3.95 3.90 2g98B1 SER 19 HB3 0.08 -0.05 0.06 -0.04 3.93 3.99 2g98B1 SER 20 H 0.41 0.27 0.16 -0.55 8.46 8.75 2g98B1 SER 20 HA 0.02 0.11 0.53 -0.75 4.49 4.39 2g98B1 SER 20 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 2g98B1 SER 20 HB3 0.03 0.14 0.09 -0.04 3.93 4.16 2g98B1 ASP 21 H 0.04 0.13 0.19 -0.55 8.40 8.20 2g98B1 ASP 21 HA 0.29 0.16 0.64 -0.75 4.63 4.97 2g98B1 ASP 21 HB2 0.11 0.00 0.13 -0.04 2.71 2.91 2g98B1 ASP 21 HB3 0.16 0.04 0.15 -0.04 2.70 3.01 2g98B1 HIS 22 H 0.45 0.76 0.37 -0.55 8.41 9.45 2g98B1 HIS 22 HA 0.14 0.18 0.70 -0.75 4.63 4.90 2g98B1 HIS 22 HB2 0.20 0.04 0.13 -0.04 3.26 3.59 2g98B1 HIS 22 HB3 0.13 -0.14 -0.08 -0.04 3.20 3.07 2g98B1 HIS 22 HD2 0.11 0.04 -0.03 -0.04 6.97 7.05 2g98B1 HIS 22 HE1 0.04 -0.04 0.04 -0.04 7.75 7.75 2g98B1 PRO 23 HA -0.59 0.04 0.74 -0.51 4.44 4.11 2g98B1 PRO 23 HB2 -0.20 0.03 0.17 -0.04 2.28 2.24 2g98B1 PRO 23 HB3 -0.52 0.05 0.12 -0.04 2.02 1.63 2g98B1 PRO 23 HG2 -0.03 0.07 0.07 -0.04 2.03 2.09 2g98B1 PRO 23 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2g98B1 PRO 23 HD2 -0.01 0.15 0.17 -0.04 3.68 3.95 2g98B1 PRO 23 HD3 0.05 0.21 -0.04 -0.04 3.65 3.82 2g98B1 ASN 24 H 0.12 0.15 -0.43 -0.55 8.53 7.82 2g98B1 ASN 24 HA -0.01 0.20 1.00 -0.75 4.76 5.21 2g98B1 ASN 24 HB2 -0.02 0.05 -0.29 -0.04 2.88 2.58 2g98B1 ASN 24 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 2g98B1 ASN 24 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 2g98B1 ASN 24 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 2g98B1 LEU 25 H 0.04 0.73 0.18 -0.55 8.37 8.77 2g98B1 LEU 25 HA 0.09 0.13 0.67 -0.75 4.35 4.49 2g98B1 LEU 25 HB2 0.03 0.08 -0.17 -0.04 1.64 1.54 2g98B1 LEU 25 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 2g98B1 LEU 25 HG 0.10 -0.04 -0.36 -0.04 1.64 1.30 2g98B1 LEU 25 HD13 0.05 -0.00 -0.40 -0.04 0.93 0.53 2g98B1 LEU 25 HD23 -0.05 0.01 -0.13 -0.04 0.89 0.68 2g98B1 GLN 26 H -0.01 0.03 -0.05 -0.55 8.47 7.89 2g98B1 GLN 26 HA -0.04 0.26 0.40 -0.75 4.36 4.23 2g98B1 GLN 26 HB2 -0.06 -0.00 0.03 -0.04 2.15 2.08 2g98B1 GLN 26 HB3 -0.05 0.01 0.01 -0.04 2.02 1.95 2g98B1 GLN 26 HG2 -0.01 0.07 0.07 -0.04 2.40 2.49 2g98B1 GLN 26 HG3 -0.02 -0.07 0.16 -0.04 2.39 2.43 2g98B1 GLN 26 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 2g98B1 GLN 26 HE22 -0.03 -0.02 0.06 -0.04 7.69 7.66 2g98B1 PRO 27 HA -0.25 0.14 0.60 -0.51 4.44 4.43 2g98B1 PRO 27 HB2 -1.06 0.05 -0.12 -0.04 2.28 1.10 2g98B1 PRO 27 HB3 -0.38 0.00 0.06 -0.04 2.02 1.67 2g98B1 PRO 27 HG2 -0.21 0.06 -0.02 -0.04 2.03 1.82 2g98B1 PRO 27 HG3 -0.17 0.01 -0.04 -0.04 2.03 1.79 2g98B1 PRO 27 HD2 -0.16 0.23 -0.27 -0.04 3.68 3.44 2g98B1 PRO 27 HD3 -0.09 -0.07 -0.09 -0.04 3.65 3.36 2g98B1 TYR 28 H -0.23 0.41 -0.48 -0.55 8.29 7.44 2g98B1 TYR 28 HA -0.23 0.11 0.78 -0.75 4.56 4.47 2g98B1 TYR 28 HB2 -0.78 0.06 0.04 -0.04 3.06 2.34 2g98B1 TYR 28 HB3 -1.04 -0.04 0.07 -0.04 2.98 1.94 2g98B1 TYR 28 HD2 -0.32 0.02 0.03 -0.04 7.15 6.84 2g98B1 TYR 28 HE2 -0.02 0.01 0.00 -0.04 6.85 6.80 2g98B1 LEU 29 H -0.07 0.38 -0.04 -0.55 8.37 8.09 2g98B1 LEU 29 HA -0.00 0.08 0.82 -0.75 4.35 4.49 2g98B1 LEU 29 HB2 -0.01 -0.03 -0.19 -0.04 1.64 1.37 2g98B1 LEU 29 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2g98B1 LEU 29 HG 0.05 0.18 -0.08 -0.04 1.64 1.75 2g98B1 LEU 29 HD13 0.05 0.00 -0.23 -0.04 0.93 0.71 2g98B1 LEU 29 HD23 0.03 -0.02 -0.16 -0.04 0.89 0.70 2g98B1 SER 30 H 0.00 0.09 0.12 -0.55 8.46 8.13 2g98B1 SER 30 HA -0.01 0.24 0.94 -0.75 4.49 4.91 2g98B1 SER 30 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 2g98B1 SER 30 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 2g98B1 ARG 31 H 0.04 0.27 -0.07 -0.55 8.46 8.14 2g98B1 ARG 31 HA 0.05 0.15 0.62 -0.75 4.34 4.40 2g98B1 ARG 31 HB2 0.05 -0.00 0.08 -0.04 1.90 1.99 2g98B1 ARG 31 HB3 0.03 0.08 -0.07 -0.04 1.80 1.81 2g98B1 ARG 31 HG2 0.03 -0.12 -0.25 -0.04 1.67 1.29 2g98B1 ARG 31 HG3 0.06 -0.01 -0.06 -0.04 1.67 1.61 2g98B1 ARG 31 HD2 0.05 0.03 -0.04 -0.04 3.22 3.22 2g98B1 ARG 31 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2g98B1 CYS 32 H 0.09 0.66 0.26 -0.55 8.50 8.98 2g98B1 CYS 32 HA 0.15 0.26 0.60 -0.75 4.58 4.84 2g98B1 CYS 32 HB2 0.11 0.04 -0.12 -0.04 2.97 2.96 2g98B1 CYS 32 HB3 0.20 -0.04 -0.05 -0.04 2.97 3.05 2g98B1 ASN 33 H 0.19 0.57 0.10 -0.55 8.53 8.84 2g98B1 ASN 33 HA 0.22 0.10 0.92 -0.75 4.76 5.24 2g98B1 ASN 33 HB2 0.08 0.12 -0.38 -0.04 2.88 2.66 2g98B1 ASN 33 HB3 0.02 -0.15 -0.04 -0.04 2.79 2.57 2g98B1 ASN 33 HD21 0.08 -0.10 -0.03 -0.04 7.03 6.94 2g98B1 ASN 33 HD22 0.08 0.73 0.13 -0.04 7.74 8.64 2g98B1 SER 34 H 0.29 0.41 0.12 -0.55 8.46 8.73 2g98B1 SER 34 HA 0.28 0.18 0.29 -0.75 4.49 4.49 2g98B1 SER 34 HB2 -0.45 0.03 0.04 -0.04 3.95 3.53 2g98B1 SER 34 HB3 -0.26 0.08 -0.06 -0.04 3.93 3.64 2g98B1 ALA 35 H 0.55 0.53 0.29 -0.55 8.40 9.23 2g98B1 ALA 35 HA 0.31 0.28 0.95 -0.75 4.34 5.14 2g98B1 ALA 35 HB3 -0.14 0.00 -0.16 -0.04 1.41 1.06 2g98B1 SER 36 H 0.18 0.73 0.32 -0.55 8.46 9.14 2g98B1 SER 36 HA 0.23 0.21 0.98 -0.75 4.49 5.16 2g98B1 SER 36 HB2 0.09 -0.02 0.13 -0.04 3.95 4.11 2g98B1 SER 36 HB3 -0.02 0.04 -0.07 -0.04 3.93 3.84 2g98B1 VAL 37 H 0.17 0.81 0.25 -0.55 8.24 8.92 2g98B1 VAL 37 HA -0.14 0.15 1.11 -0.75 4.13 4.50 2g98B1 VAL 37 HB 0.14 -0.11 -0.02 -0.04 2.12 2.08 2g98B1 VAL 37 HG13 0.17 -0.00 -0.40 -0.04 0.97 0.69 2g98B1 VAL 37 HG23 -0.12 -0.01 -0.29 -0.04 0.95 0.49 2g98B1 ASP 38 H -0.03 0.44 0.26 -0.55 8.40 8.53 2g98B1 ASP 38 HA 0.02 0.02 0.66 -0.75 4.63 4.57 2g98B1 ASP 38 HB2 -0.01 -0.05 0.04 -0.04 2.71 2.65 2g98B1 ASP 38 HB3 0.03 0.05 0.14 -0.04 2.70 2.89 2g98B1 SER 39 H 0.16 0.56 0.26 -0.55 8.46 8.90 2g98B1 SER 39 HA 0.10 0.10 0.63 -0.75 4.49 4.56 2g98B1 SER 39 HB2 0.08 0.03 0.04 -0.04 3.95 4.05 2g98B1 SER 39 HB3 0.06 0.09 0.05 -0.04 3.93 4.09 2g98B1 GLY 40 H 0.09 0.07 0.14 -0.55 8.43 8.18 2g98B1 GLY 40 HA2 -0.02 0.00 0.34 -0.51 4.01 3.82 2g98B1 GLY 40 HA3 -0.00 0.34 0.64 -0.51 4.01 4.47 2g98B1 CYS 41 H -0.26 0.28 0.22 -0.55 8.50 8.20 2g98B1 CYS 41 HA -0.00 0.19 0.89 -0.75 4.58 4.90 2g98B1 CYS 41 HB2 -0.06 0.01 0.03 -0.04 2.97 2.90 2g98B1 CYS 41 HB3 -0.03 0.03 -0.07 -0.04 2.97 2.86 2g98B1 TRP 42 H -0.26 0.66 0.33 -0.55 7.97 8.16 2g98B1 TRP 42 HA -0.10 0.28 0.95 -0.75 4.62 4.99 2g98B1 TRP 42 HB2 -0.26 0.00 -0.14 -0.04 3.23 2.79 2g98B1 TRP 42 HB3 -0.18 -0.01 -0.22 -0.04 3.23 2.79 2g98B1 TRP 42 HD1 -0.11 0.02 -0.66 -0.04 7.22 6.43 2g98B1 TRP 42 HE1 -0.04 0.31 -0.30 -0.04 10.20 10.13 2g98B1 TRP 42 HE3 -0.01 0.07 -0.48 -0.04 7.59 7.13 2g98B1 TRP 42 HZ2 -0.02 0.10 -0.50 -0.04 7.44 6.99 2g98B1 TRP 42 HZ3 0.07 0.04 -0.48 -0.04 7.13 6.73 2g98B1 TRP 42 HH2 0.02 -0.16 -0.50 -0.04 7.19 6.51 2g98B1 MET 43 H 0.16 0.60 0.31 -0.55 8.47 9.00 2g98B1 MET 43 HA -0.11 0.19 0.94 -0.75 4.52 4.79 2g98B1 MET 43 HB2 0.05 -0.01 -0.10 -0.04 2.15 2.05 2g98B1 MET 43 HB3 0.03 -0.09 0.06 -0.04 2.03 1.99 2g98B1 MET 43 HG2 -0.04 -0.01 -0.10 -0.04 2.63 2.44 2g98B1 MET 43 HG3 -0.44 0.04 -0.16 -0.04 2.56 1.96 2g98B1 MET 43 HE3 0.01 -0.05 -0.40 -0.04 2.10 1.63 2g98B1 LEU 44 H -0.22 0.95 0.37 -0.55 8.37 8.92 2g98B1 LEU 44 HA -0.02 0.19 1.08 -0.75 4.35 4.85 2g98B1 LEU 44 HB2 -0.28 0.08 0.11 -0.04 1.64 1.51 2g98B1 LEU 44 HB3 -0.08 0.01 -0.18 -0.04 1.64 1.36 2g98B1 LEU 44 HG -0.23 0.02 -0.07 -0.04 1.64 1.31 2g98B1 LEU 44 HD13 -0.26 0.01 -0.31 -0.04 0.93 0.33 2g98B1 LEU 44 HD23 -1.10 -0.00 -0.16 -0.04 0.89 -0.42 2g98B1 TYR 45 H 0.22 0.64 0.35 -0.55 8.29 8.94 2g98B1 TYR 45 HA 0.01 0.38 1.10 -0.75 4.56 5.29 2g98B1 TYR 45 HB2 0.09 -0.14 0.05 -0.04 3.06 3.02 2g98B1 TYR 45 HB3 0.07 0.30 -0.08 -0.04 2.98 3.24 2g98B1 TYR 45 HD2 0.17 0.11 -0.44 -0.04 7.15 6.95 2g98B1 TYR 45 HE2 0.16 -0.03 -0.13 -0.04 6.85 6.82 2g98B1 GLU 46 H 0.08 0.56 0.21 -0.55 8.60 8.91 2g98B1 GLU 46 HA 0.15 0.19 0.32 -0.75 4.29 4.21 2g98B1 GLU 46 HB2 0.18 0.04 0.13 -0.04 2.09 2.40 2g98B1 GLU 46 HB3 0.08 -0.02 0.22 -0.04 1.99 2.23 2g98B1 GLU 46 HG2 0.08 0.04 -0.47 -0.04 2.34 1.95 2g98B1 GLU 46 HG3 0.09 -0.02 -0.04 -0.04 2.34 2.33 2g98B1 GLN 47 H 0.13 0.53 -0.14 -0.55 8.47 8.44 2g98B1 GLN 47 HA 0.05 0.24 0.74 -0.75 4.36 4.64 2g98B1 GLN 47 HB2 0.03 0.02 -0.19 -0.04 2.15 1.97 2g98B1 GLN 47 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2g98B1 GLN 47 HG2 0.07 -0.16 -0.49 -0.04 2.40 1.78 2g98B1 GLN 47 HG3 0.05 -0.10 -0.24 -0.04 2.39 2.07 2g98B1 GLN 47 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 2g98B1 GLN 47 HE22 0.03 -0.03 -0.04 -0.04 7.69 7.61 2g98B1 PRO 48 HA -0.06 0.16 0.29 -0.51 4.44 4.32 2g98B1 PRO 48 HB2 -0.06 0.02 -0.06 -0.04 2.28 2.14 2g98B1 PRO 48 HB3 -0.05 0.06 0.27 -0.04 2.02 2.26 2g98B1 PRO 48 HG2 -0.02 0.03 0.06 -0.04 2.03 2.05 2g98B1 PRO 48 HG3 -0.02 0.02 0.10 -0.04 2.03 2.09 2g98B1 PRO 48 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 2g98B1 PRO 48 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 2g98B1 ASN 49 H -0.29 0.65 0.35 -0.55 8.53 8.70 2g98B1 ASN 49 HA -0.54 -0.03 0.39 -0.75 4.76 3.83 2g98B1 ASN 49 HB2 -0.12 -0.01 -0.04 -0.04 2.88 2.66 2g98B1 ASN 49 HB3 -0.09 0.09 -0.07 -0.04 2.79 2.68 2g98B1 ASN 49 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 2g98B1 ASN 49 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 2g98B1 TYR 50 H -0.42 0.07 -0.37 -0.55 8.29 7.03 2g98B1 TYR 50 HA -1.11 -0.00 0.12 -0.75 4.56 2.82 2g98B1 TYR 50 HB2 -0.25 0.18 -0.11 -0.04 3.06 2.84 2g98B1 TYR 50 HB3 -0.68 0.01 0.02 -0.04 2.98 2.29 2g98B1 TYR 50 HD2 -0.35 0.07 -0.21 -0.04 7.15 6.61 2g98B1 TYR 50 HE2 0.05 0.06 -0.31 -0.04 6.85 6.61 2g98B1 SER 51 H -0.04 0.20 -0.31 -0.55 8.46 7.76 2g98B1 SER 51 HA 0.07 0.18 0.68 -0.75 4.49 4.67 2g98B1 SER 51 HB2 -0.00 0.09 -0.23 -0.04 3.95 3.77 2g98B1 SER 51 HB3 0.01 0.13 -0.17 -0.04 3.93 3.85 2g98B1 GLY 52 H 0.08 0.07 0.08 -0.55 8.43 8.11 2g98B1 GLY 52 HA2 0.08 0.00 0.32 -0.51 4.01 3.90 2g98B1 GLY 52 HA3 0.08 -0.01 0.51 -0.51 4.01 4.09 2g98B1 LEU 53 H 0.03 0.05 0.15 -0.55 8.37 8.05 2g98B1 LEU 53 HA -0.06 0.07 0.45 -0.75 4.35 4.06 2g98B1 GLN 54 H -0.29 0.11 0.30 -0.55 8.47 8.04 2g98B1 GLN 54 HA -0.42 0.23 0.71 -0.75 4.36 4.13 2g98B1 GLN 54 HB2 -0.11 0.37 0.19 -0.04 2.15 2.55 2g98B1 GLN 54 HB3 -0.18 -0.13 -0.05 -0.04 2.02 1.62 2g98B1 GLN 54 HG2 0.39 0.01 -0.24 -0.04 2.40 2.53 2g98B1 GLN 54 HG3 0.19 -0.01 0.04 -0.04 2.39 2.56 2g98B1 GLN 54 HE21 0.36 0.11 0.08 -0.04 6.97 7.48 2g98B1 GLN 54 HE22 0.34 -0.07 0.07 -0.04 7.69 7.99 2g98B1 TYR 55 H -0.26 0.55 0.21 -0.55 8.29 8.24 2g98B1 TYR 55 HA 0.08 0.10 0.71 -0.75 4.56 4.69 2g98B1 TYR 55 HB2 -0.08 -0.07 0.08 -0.04 3.06 2.95 2g98B1 TYR 55 HB3 0.29 0.17 0.07 -0.04 2.98 3.47 2g98B1 TYR 55 HD2 0.17 0.05 -0.10 -0.04 7.15 7.23 2g98B1 TYR 55 HE2 0.13 0.01 -0.09 -0.04 6.85 6.86 2g98B1 PHE 56 H 0.29 0.15 0.08 -0.55 8.34 8.30 2g98B1 PHE 56 HA -0.05 0.16 0.90 -0.75 4.62 4.87 2g98B1 PHE 56 HB2 -0.08 -0.02 -0.06 -0.04 3.15 2.94 2g98B1 PHE 56 HB3 0.03 0.00 0.06 -0.04 3.06 3.11 2g98B1 PHE 56 HD2 0.05 0.01 -0.25 -0.04 7.28 7.05 2g98B1 PHE 56 HE2 0.03 -0.00 -0.18 -0.04 7.38 7.19 2g98B1 PHE 56 HZ 0.01 -0.07 -0.15 -0.04 7.32 7.07 2g98B1 LEU 57 H -0.74 0.74 0.34 -0.55 8.37 8.16 2g98B1 LEU 57 HA -0.21 0.11 0.73 -0.75 4.35 4.22 2g98B1 LEU 57 HB2 -0.33 -0.02 -0.08 -0.04 1.64 1.16 2g98B1 LEU 57 HB3 -0.30 0.08 -0.29 -0.04 1.64 1.10 2g98B1 LEU 57 HG -0.90 0.04 -0.10 -0.04 1.64 0.63 2g98B1 LEU 57 HD13 -0.66 0.01 -0.47 -0.04 0.93 -0.22 2g98B1 LEU 57 HD23 -0.90 -0.01 -0.23 -0.04 0.89 -0.29 2g98B1 ARG 58 H 0.08 0.17 0.07 -0.55 8.46 8.22 2g98B1 ARG 58 HA -0.04 0.22 1.05 -0.75 4.34 4.82 2g98B1 ARG 59 H 0.10 0.12 0.10 -0.55 8.46 8.23 2g98B1 ARG 59 HA 0.12 0.11 0.35 -0.75 4.34 4.17 2g98B1 GLY 60 H 0.11 0.37 0.38 -0.55 8.43 8.75 2g98B1 GLY 60 HA2 -0.02 -0.03 0.24 -0.51 4.01 3.69 2g98B1 GLY 60 HA3 -0.10 0.19 0.89 -0.51 4.01 4.48 2g98B1 ASP 61 H -0.13 0.20 0.22 -0.55 8.40 8.14 2g98B1 ASP 61 HA 0.24 0.19 1.03 -0.75 4.63 5.33 2g98B1 ASP 61 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.75 2g98B1 ASP 61 HB3 -0.01 -0.01 -0.07 -0.04 2.70 2.57 2g98B1 TYR 62 H 0.71 0.60 0.26 -0.55 8.29 9.31 2g98B1 TYR 62 HA 0.18 0.11 0.75 -0.75 4.56 4.85 2g98B1 TYR 62 HB2 0.54 -0.01 0.16 -0.04 3.06 3.71 2g98B1 TYR 62 HB3 0.45 -0.01 -0.07 -0.04 2.98 3.32 2g98B1 TYR 62 HD2 0.24 0.03 -0.28 -0.04 7.15 7.10 2g98B1 TYR 62 HE2 0.12 0.12 -0.15 -0.04 6.85 6.90 2g98B1 ALA 63 H 0.04 0.24 0.21 -0.55 8.40 8.35 2g98B1 ALA 63 HA -0.92 0.01 0.24 -0.75 4.34 2.92 2g98B1 ALA 63 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 2g98B1 ASP 64 H -0.11 0.14 -0.24 -0.55 8.40 7.65 2g98B1 ASP 64 HA -0.28 0.29 0.87 -0.75 4.63 4.75 2g98B1 ASP 64 HB2 -0.21 -0.03 0.05 -0.04 2.71 2.48 2g98B1 ASP 64 HB3 -0.35 -0.06 0.06 -0.04 2.70 2.30 2g98B1 HIS 65 H -0.53 0.27 0.14 -0.55 8.41 7.74 2g98B1 HIS 65 HA -2.58 0.07 0.30 -0.75 4.63 1.67 2g98B1 HIS 65 HB2 -0.66 0.04 0.02 -0.04 3.26 2.62 2g98B1 HIS 65 HB3 -0.38 0.10 0.02 -0.04 3.20 2.90 2g98B1 HIS 65 HD2 -0.36 0.23 -0.52 -0.04 6.97 6.28 2g98B1 HIS 65 HE1 -0.07 -0.03 -0.12 -0.04 7.75 7.49 2g98B1 GLN 66 H -0.62 0.03 -0.35 -0.55 8.47 6.98 2g98B1 GLN 66 HA -0.31 0.24 0.35 -0.75 4.36 3.89 2g98B1 GLN 66 HB2 -0.17 0.01 0.04 -0.04 2.15 2.00 2g98B1 GLN 66 HB3 -0.18 0.17 0.01 -0.04 2.02 1.97 2g98B1 GLN 66 HG2 -0.30 -0.06 -0.01 -0.04 2.40 1.99 2g98B1 GLN 66 HG3 -0.20 0.03 -0.01 -0.04 2.39 2.17 2g98B1 GLN 66 HE21 -0.30 -0.01 -0.04 -0.04 6.97 6.59 2g98B1 GLN 66 HE22 -0.18 0.04 -0.03 -0.04 7.69 7.49 2g98B1 GLN 67 H -0.31 0.44 -0.34 -0.55 8.47 7.71 2g98B1 GLN 67 HA 0.01 0.08 0.36 -0.75 4.36 4.05 2g98B1 GLN 67 HB2 0.10 0.15 0.08 -0.04 2.15 2.44 2g98B1 GLN 67 HB3 0.24 0.05 0.02 -0.04 2.02 2.28 2g98B1 GLN 67 HG2 -0.01 0.06 0.03 -0.04 2.40 2.43 2g98B1 GLN 67 HG3 -0.08 -0.08 0.04 -0.04 2.39 2.23 2g98B1 GLN 67 HE21 -0.01 0.03 0.10 -0.04 6.97 7.05 2g98B1 GLN 67 HE22 -0.05 0.02 0.05 -0.04 7.69 7.67 2g98B1 TRP 68 H -0.36 0.19 -0.26 -0.55 7.97 6.99 2g98B1 TRP 68 HA 0.11 0.28 0.68 -0.75 4.62 4.93 2g98B1 TRP 68 HB2 -0.07 0.06 0.09 -0.04 3.23 3.27 2g98B1 TRP 68 HB3 -0.23 -0.02 -0.02 -0.04 3.23 2.92 2g98B1 TRP 68 HD1 -0.34 -0.02 -0.07 -0.04 7.22 6.75 2g98B1 TRP 68 HE1 -0.21 0.01 -0.08 -0.04 10.20 9.88 2g98B1 TRP 68 HE3 -0.16 -0.03 -0.16 -0.04 7.59 7.20 2g98B1 TRP 68 HZ2 0.01 0.09 -0.21 -0.04 7.44 7.29 2g98B1 TRP 68 HZ3 0.05 -0.04 -0.25 -0.04 7.13 6.86 2g98B1 TRP 68 HH2 0.04 -0.04 -0.53 -0.04 7.19 6.62 2g98B1 MET 69 H -0.08 0.56 -0.34 -0.55 8.47 8.06 2g98B1 MET 69 HA -0.05 0.02 0.29 -0.75 4.52 4.03 2g98B1 MET 69 HB2 0.19 0.16 0.24 -0.04 2.15 2.70 2g98B1 MET 69 HB3 0.11 -0.11 0.14 -0.04 2.03 2.13 2g98B1 MET 69 HG2 0.19 -0.01 -0.70 -0.04 2.63 2.07 2g98B1 MET 69 HG3 0.18 -0.01 -0.09 -0.04 2.56 2.60 2g98B1 MET 69 HE3 0.08 -0.02 0.02 -0.04 2.10 2.14 2g98B1 GLY 70 H -0.71 0.14 -0.60 -0.55 8.43 6.72 2g98B1 GLY 70 HA2 -0.98 -0.05 0.34 -0.51 4.01 2.81 2g98B1 GLY 70 HA3 -0.52 0.06 0.17 -0.51 4.01 3.22 2g98B1 LEU 71 H -0.05 0.09 0.19 -0.55 8.37 8.05 2g98B1 LEU 71 HA 0.02 0.14 0.65 -0.75 4.35 4.40 2g98B1 LEU 71 HB2 0.13 -0.04 0.09 -0.04 1.64 1.77 2g98B1 LEU 71 HB3 0.06 -0.03 0.08 -0.04 1.64 1.72 2g98B1 LEU 71 HG 0.21 0.03 0.06 -0.04 1.64 1.90 2g98B1 LEU 71 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 2g98B1 LEU 71 HD23 0.05 0.05 -0.05 -0.04 0.89 0.89 2g98B1 SER 72 H -0.17 0.20 0.04 -0.55 8.46 7.99 2g98B1 SER 72 HA -0.19 0.16 0.51 -0.75 4.49 4.22 2g98B1 SER 72 HB2 -0.04 -0.01 0.17 -0.04 3.95 4.03 2g98B1 SER 72 HB3 -0.01 0.07 -0.19 -0.04 3.93 3.76 2g98B1 ASP 73 H -0.15 0.16 0.12 -0.55 8.40 7.98 2g98B1 ASP 73 HA -0.24 0.35 0.66 -0.75 4.63 4.65 2g98B1 ASP 73 HB2 0.05 -0.05 0.11 -0.04 2.71 2.78 2g98B1 ASP 73 HB3 0.01 -0.03 0.06 -0.04 2.70 2.70 2g98B1 SER 74 H -0.01 -0.00 -0.44 -0.55 8.46 7.47 2g98B1 SER 74 HA 0.05 0.16 0.70 -0.75 4.49 4.66 2g98B1 SER 74 HB2 0.09 0.02 0.12 -0.04 3.95 4.13 2g98B1 SER 74 HB3 0.05 0.10 0.03 -0.04 3.93 4.07 2g98B1 VAL 75 H 0.09 0.27 0.02 -0.55 8.24 8.06 2g98B1 VAL 75 HA 0.13 0.21 0.33 -0.75 4.13 4.05 2g98B1 VAL 75 HB 0.07 -0.01 -0.02 -0.04 2.12 2.11 2g98B1 VAL 75 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 2g98B1 VAL 75 HG23 0.20 0.01 -0.31 -0.04 0.95 0.81 2g98B1 ARG 76 H 0.11 0.58 0.13 -0.55 8.46 8.73 2g98B1 ARG 76 HA 0.04 0.13 0.72 -0.75 4.34 4.48 2g98B1 ARG 76 HB2 0.06 0.05 -0.64 -0.04 1.90 1.33 2g98B1 ARG 76 HB3 0.02 -0.13 -0.15 -0.04 1.80 1.50 2g98B1 ARG 76 HG2 0.02 0.02 -0.15 -0.04 1.67 1.52 2g98B1 ARG 76 HG3 0.05 -0.03 -0.46 -0.04 1.67 1.19 2g98B1 ARG 76 HD2 0.04 0.24 0.06 -0.04 3.22 3.52 2g98B1 ARG 76 HD3 0.02 -0.10 -0.00 -0.04 3.22 3.10 2g98B1 SER 77 H 0.15 0.38 0.22 -0.55 8.46 8.67 2g98B1 SER 77 HA 0.11 0.08 0.12 -0.75 4.49 4.04 2g98B1 SER 77 HB2 -0.25 0.08 0.27 -0.04 3.95 4.01 2g98B1 SER 77 HB3 -0.14 0.06 0.11 -0.04 3.93 3.92 2g98B1 CYS 78 H 0.34 0.65 0.29 -0.55 8.50 9.24 2g98B1 CYS 78 HA 0.57 0.25 0.62 -0.75 4.58 5.27 2g98B1 CYS 78 HB2 0.28 0.08 0.01 -0.04 2.97 3.29 2g98B1 CYS 78 HB3 0.15 0.05 -0.20 -0.04 2.97 2.93 2g98B1 ARG 79 H 0.48 0.54 0.27 -0.55 8.46 9.20 2g98B1 ARG 79 HA 0.21 0.08 0.96 -0.75 4.34 4.84 2g98B1 ARG 79 HB2 0.13 -0.00 0.01 -0.04 1.90 1.99 2g98B1 ARG 79 HB3 0.03 0.02 -0.10 -0.04 1.80 1.70 2g98B1 ARG 79 HG2 -0.11 0.02 0.11 -0.04 1.67 1.65 2g98B1 ARG 79 HG3 -0.43 -0.04 0.01 -0.04 1.67 1.16 2g98B1 ARG 79 HD2 -0.10 0.04 -0.10 -0.04 3.22 3.02 2g98B1 ARG 79 HD3 -0.23 -0.00 -0.02 -0.04 3.22 2.93 2g98B1 LEU 80 H -0.23 0.06 -0.02 -0.55 8.37 7.64 2g98B1 LEU 80 HA -1.28 0.24 0.81 -0.75 4.35 3.37 2g98B1 LEU 80 HB2 -1.85 -0.01 -0.13 -0.04 1.64 -0.39 2g98B1 LEU 80 HB3 -0.50 -0.15 0.04 -0.04 1.64 0.99 2g98B1 LEU 80 HG -0.40 0.03 -0.28 -0.04 1.64 0.94 2g98B1 LEU 80 HD13 -0.95 0.06 0.04 -0.04 0.93 0.04 2g98B1 LEU 80 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.48 2g98B1 ILE 81 H -0.41 0.52 0.15 -0.55 8.25 7.95 2g98B1 ILE 81 HA -0.11 0.12 0.55 -0.75 4.18 3.99 2g98B1 ILE 81 HB -0.08 -0.04 -0.06 -0.04 1.89 1.67 2g98B1 ILE 81 HG12 0.02 0.01 -0.22 -0.04 1.49 1.27 2g98B1 ILE 81 HG13 -0.12 -0.08 -0.33 -0.04 1.21 0.64 2g98B1 ILE 81 HG23 0.02 0.03 -0.07 -0.04 0.93 0.87 2g98B1 ILE 81 HD13 0.11 -0.03 -0.40 -0.04 0.88 0.51 2g98B1 PRO 82 HA -0.04 -0.01 0.48 -0.51 4.44 4.36 2g98B1 PRO 82 HB2 -0.03 -0.01 0.11 -0.04 2.28 2.31 2g98B1 PRO 82 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 2g98B1 PRO 82 HG2 -0.01 0.01 0.14 -0.04 2.03 2.13 2g98B1 PRO 82 HG3 -0.03 0.05 0.13 -0.04 2.03 2.13 2g98B1 PRO 82 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 2g98B1 PRO 82 HD3 -0.06 0.21 0.27 -0.04 3.65 4.03 2g98B1 HIS 83 H 0.05 0.09 0.20 -0.55 8.41 8.21 2g98B1 HIS 83 HA -0.05 0.03 0.55 -0.75 4.63 4.41 2g98B1 HIS 83 HB2 -0.04 0.04 0.14 -0.04 3.26 3.36 2g98B1 HIS 83 HB3 -0.05 -0.03 0.13 -0.04 3.20 3.21 2g98B1 HIS 83 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2g98B1 HIS 83 HE1 -0.02 -0.01 -0.13 -0.04 7.75 7.54 2g98B1 SER 84 H -0.50 0.13 0.07 -0.55 8.46 7.61 2g98B1 SER 84 HA -0.17 0.13 1.00 -0.75 4.49 4.70 2g98B1 SER 84 HB2 -0.40 0.09 0.09 -0.04 3.95 3.69 2g98B1 SER 84 HB3 -0.75 0.04 -0.05 -0.04 3.93 3.12 2g98B1 GLY 85 H -0.02 0.16 0.06 -0.55 8.43 8.08 2g98B1 GLY 85 HA2 0.01 0.03 0.40 -0.51 4.01 3.93 2g98B1 GLY 85 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 2g98B1 SER 86 H -0.11 0.11 -0.04 -0.55 8.46 7.87 2g98B1 SER 86 HA -0.01 0.20 0.84 -0.75 4.49 4.77 2g98B1 SER 86 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 2g98B1 SER 86 HB3 -0.01 -0.07 -0.09 -0.04 3.93 3.72 2g98B1 HIS 87 H 0.11 0.19 0.13 -0.55 8.41 8.29 2g98B1 HIS 87 HA 0.01 0.45 0.83 -0.75 4.63 5.18 2g98B1 HIS 87 HB2 -0.33 0.01 0.06 -0.04 3.26 2.96 2g98B1 HIS 87 HB3 -0.86 0.02 -0.10 -0.04 3.20 2.22 2g98B1 HIS 87 HD2 -1.40 0.12 -0.27 -0.04 6.97 5.38 2g98B1 HIS 87 HE1 -0.28 -0.01 -0.06 -0.04 7.75 7.36 2g98B1 ARG 88 H 0.44 0.42 0.25 -0.55 8.46 9.02 2g98B1 ARG 88 HA 0.47 0.17 0.36 -0.75 4.34 4.58 2g98B1 ILE 89 H 0.01 0.49 0.26 -0.55 8.25 8.45 2g98B1 ILE 89 HA -0.26 0.14 1.13 -0.75 4.18 4.43 2g98B1 ILE 89 HB -2.02 0.01 -0.33 -0.04 1.89 -0.50 2g98B1 ILE 89 HG12 -0.46 0.00 -0.39 -0.04 1.49 0.61 2g98B1 ILE 89 HG13 -0.52 0.13 0.07 -0.04 1.21 0.85 2g98B1 ILE 89 HG23 -0.43 -0.01 -0.17 -0.04 0.93 0.28 2g98B1 ILE 89 HD13 -0.94 -0.01 -0.20 -0.04 0.88 -0.31 2g98B1 ARG 90 H -0.20 0.57 0.23 -0.55 8.46 8.51 2g98B1 ARG 90 HA -0.27 0.16 0.88 -0.75 4.34 4.36 2g98B1 ARG 90 HB2 -0.15 0.03 0.11 -0.04 1.90 1.85 2g98B1 ARG 90 HB3 -0.37 0.05 -0.09 -0.04 1.80 1.35 2g98B1 ARG 90 HG2 -0.18 0.02 -0.04 -0.04 1.67 1.42 2g98B1 ARG 90 HG3 -0.12 -0.12 -0.18 -0.04 1.67 1.21 2g98B1 ARG 90 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2g98B1 ARG 90 HD3 0.00 0.04 -0.05 -0.04 3.22 3.17 2g98B1 LEU 91 H -0.28 0.59 0.22 -0.55 8.37 8.35 2g98B1 LEU 91 HA -0.07 0.14 0.82 -0.75 4.35 4.49 2g98B1 LEU 91 HB2 0.08 0.01 0.20 -0.04 1.64 1.90 2g98B1 LEU 91 HB3 0.19 0.03 -0.01 -0.04 1.64 1.82 2g98B1 LEU 91 HG 0.10 0.05 -0.18 -0.04 1.64 1.56 2g98B1 LEU 91 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 2g98B1 LEU 91 HD23 -0.27 0.00 -0.30 -0.04 0.89 0.27 2g98B1 TYR 92 H 0.18 0.47 0.09 -0.55 8.29 8.48 2g98B1 TYR 92 HA 0.17 0.23 0.87 -0.75 4.56 5.07 2g98B1 TYR 92 HB2 0.20 -0.09 -0.14 -0.04 3.06 2.99 2g98B1 TYR 92 HB3 0.13 0.16 -0.10 -0.04 2.98 3.13 2g98B1 TYR 92 HD2 0.09 0.07 -0.33 -0.04 7.15 6.93 2g98B1 TYR 92 HE2 -0.24 0.10 -0.08 -0.04 6.85 6.58 2g98B1 GLU 93 H 0.21 0.39 0.15 -0.55 8.60 8.80 2g98B1 GLU 93 HA -0.38 0.10 0.46 -0.75 4.29 3.72 2g98B1 GLU 93 HB2 -0.56 0.04 0.09 -0.04 2.09 1.61 2g98B1 GLU 93 HB3 -0.07 -0.13 0.29 -0.04 1.99 2.03 2g98B1 GLU 93 HG2 -0.27 -0.01 -0.31 -0.04 2.34 1.72 2g98B1 GLU 93 HG3 -1.01 0.02 -0.02 -0.04 2.34 1.30 2g98B1 ARG 94 H 0.07 0.21 0.20 -0.55 8.46 8.38 2g98B1 ARG 94 HA -0.03 0.10 0.47 -0.75 4.34 4.13 2g98B1 ARG 94 HB2 0.01 -0.00 -0.41 -0.04 1.90 1.46 2g98B1 ARG 94 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.77 2g98B1 ARG 94 HG2 -0.09 0.04 -0.07 -0.04 1.67 1.51 2g98B1 ARG 94 HG3 -0.06 -0.06 -0.07 -0.04 1.67 1.44 2g98B1 ARG 94 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 2g98B1 ARG 94 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.13 2g98B1 GLU 95 H -0.03 0.06 0.12 -0.55 8.60 8.21 2g98B1 GLU 95 HA 0.09 0.30 0.42 -0.75 4.29 4.34 2g98B1 GLU 95 HB2 -0.04 -0.04 0.15 -0.04 2.09 2.11 2g98B1 GLU 95 HB3 -0.02 0.07 0.16 -0.04 1.99 2.15 2g98B1 GLU 95 HG2 -0.05 -0.01 0.09 -0.04 2.34 2.33 2g98B1 GLU 95 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 2g98B1 ASP 96 H 0.00 0.38 0.30 -0.55 8.40 8.53 2g98B1 ASP 96 HA -0.29 -0.01 0.39 -0.75 4.63 3.97 2g98B1 ASP 96 HB2 -0.10 0.20 -0.08 -0.04 2.71 2.69 2g98B1 ASP 96 HB3 -0.19 -0.01 0.20 -0.04 2.70 2.66 2g98B1 TYR 97 H 0.04 0.26 -0.14 -0.55 8.29 7.90 2g98B1 TYR 97 HA -1.37 0.06 0.15 -0.75 4.56 2.64 2g98B1 TYR 97 HB2 -0.26 0.21 0.22 -0.04 3.06 3.19 2g98B1 TYR 97 HB3 -0.59 -0.02 0.12 -0.04 2.98 2.45 2g98B1 TYR 97 HD2 -0.10 0.00 -0.09 -0.04 7.15 6.92 2g98B1 TYR 97 HE2 0.11 -0.08 -0.25 -0.04 6.85 6.59 2g98B1 ARG 98 H -0.08 0.12 -0.54 -0.55 8.46 7.42 2g98B1 ARG 98 HA -0.01 0.12 0.58 -0.75 4.34 4.28 2g98B1 GLY 99 H 0.06 0.13 0.10 -0.55 8.43 8.17 2g98B1 GLY 99 HA2 0.07 -0.00 0.33 -0.51 4.01 3.90 2g98B1 GLY 99 HA3 0.08 -0.07 0.71 -0.51 4.01 4.22 2g98B1 GLN 100 H 0.15 0.06 0.17 -0.55 8.47 8.30 2g98B1 GLN 100 HA 0.16 0.09 0.58 -0.75 4.36 4.44 2g98B1 MET 101 H 0.07 0.26 0.25 -0.55 8.47 8.50 2g98B1 MET 101 HA -0.08 0.30 0.82 -0.75 4.52 4.80 2g98B1 MET 101 HB2 0.15 0.09 -0.15 -0.04 2.15 2.19 2g98B1 MET 101 HB3 -0.05 -0.07 -0.03 -0.04 2.03 1.83 2g98B1 MET 101 HG2 -1.02 0.10 -0.16 -0.04 2.63 1.51 2g98B1 MET 101 HG3 -0.02 0.00 -0.13 -0.04 2.56 2.37 2g98B1 MET 101 HE3 -0.05 -0.01 -0.09 -0.04 2.10 1.91 2g98B1 ILE 102 H -0.32 0.69 0.28 -0.55 8.25 8.35 2g98B1 ILE 102 HA -0.41 0.07 0.51 -0.75 4.18 3.59 2g98B1 ILE 102 HB -0.93 0.07 0.15 -0.04 1.89 1.14 2g98B1 ILE 102 HG12 -1.04 -0.08 -0.50 -0.04 1.49 -0.17 2g98B1 ILE 102 HG13 -0.73 0.04 -0.02 -0.04 1.21 0.46 2g98B1 ILE 102 HG23 -0.75 -0.02 -0.05 -0.04 0.93 0.07 2g98B1 ILE 102 HD13 -0.58 0.04 -0.05 -0.04 0.88 0.24 2g98B1 GLU 103 H -0.31 0.12 0.09 -0.55 8.60 7.96 2g98B1 GLU 103 HA -0.24 0.43 1.26 -0.75 4.29 4.98 2g98B1 GLU 103 HB2 -0.16 -0.05 0.07 -0.04 2.09 1.90 2g98B1 GLU 103 HB3 -0.15 -0.04 0.07 -0.04 1.99 1.83 2g98B1 GLU 103 HG2 -0.06 -0.02 -0.11 -0.04 2.34 2.11 2g98B1 GLU 103 HG3 -0.11 0.09 -0.14 -0.04 2.34 2.14 2g98B1 PHE 104 H -0.03 0.82 0.32 -0.55 8.34 8.91 2g98B1 PHE 104 HA -0.01 0.13 0.79 -0.75 4.62 4.77 2g98B1 PHE 104 HB2 -0.30 -0.02 0.00 -0.04 3.15 2.79 2g98B1 PHE 104 HB3 0.09 0.15 0.01 -0.04 3.06 3.26 2g98B1 PHE 104 HD2 -0.11 0.06 -0.08 -0.04 7.28 7.11 2g98B1 PHE 104 HE2 -0.04 -0.02 -0.12 -0.04 7.38 7.16 2g98B1 PHE 104 HZ 0.00 -0.03 -0.15 -0.04 7.32 7.10 2g98B1 THR 105 H 0.22 0.10 0.12 -0.55 8.28 8.17 2g98B1 THR 105 HA 0.52 0.16 0.49 -0.75 4.39 4.80 2g98B1 THR 105 HB 0.15 0.09 0.21 -0.04 4.32 4.73 2g98B1 THR 105 HG23 0.13 -0.01 0.01 -0.04 1.22 1.31 2g98B1 GLU 106 H 0.32 0.08 0.15 -0.55 8.60 8.60 2g98B1 GLU 106 HA 0.06 0.15 0.53 -0.75 4.29 4.27 2g98B1 ASP 107 H 0.05 0.07 0.13 -0.55 8.40 8.11 2g98B1 ASP 107 HA 0.15 0.19 0.24 -0.75 4.63 4.46 2g98B1 ASP 107 HB2 0.10 -0.01 0.01 -0.04 2.71 2.78 2g98B1 ASP 107 HB3 0.18 0.03 0.09 -0.04 2.70 2.96 2g98B1 CYS 108 H 0.12 0.55 0.26 -0.55 8.50 8.88 2g98B1 CYS 108 HA 0.04 0.19 1.04 -0.75 4.58 5.10 2g98B1 CYS 108 HB2 -0.35 0.15 -0.15 -0.04 2.97 2.58 2g98B1 CYS 108 HB3 -0.22 -0.02 -0.05 -0.04 2.97 2.64 2g98B1 SER 109 H -0.04 0.26 0.13 -0.55 8.46 8.26 2g98B1 SER 109 HA -0.61 0.09 0.32 -0.75 4.49 3.54 2g98B1 SER 109 HB2 -0.25 0.03 0.08 -0.04 3.95 3.78 2g98B1 SER 109 HB3 -0.09 0.05 0.09 -0.04 3.93 3.94 2g98B1 CYS 110 H -0.07 0.11 -0.34 -0.55 8.50 7.65 2g98B1 CYS 110 HA -0.08 0.18 0.84 -0.75 4.58 4.77 2g98B1 CYS 110 HB2 -0.08 0.12 -0.16 -0.04 2.97 2.81 2g98B1 CYS 110 HB3 -0.04 0.04 0.09 -0.04 2.97 3.02 2g98B1 LEU 111 H -0.01 0.78 0.20 -0.55 8.37 8.80 2g98B1 LEU 111 HA 0.12 0.13 0.33 -0.75 4.35 4.18 2g98B1 LEU 111 HB2 0.02 0.01 -0.23 -0.04 1.64 1.40 2g98B1 LEU 111 HB3 0.04 0.09 -0.09 -0.04 1.64 1.65 2g98B1 LEU 111 HG 0.36 -0.08 -0.05 -0.04 1.64 1.84 2g98B1 LEU 111 HD13 0.32 0.01 -0.17 -0.04 0.93 1.04 2g98B1 LEU 111 HD23 0.06 0.05 -0.25 -0.04 0.89 0.70 2g98B1 GLN 112 H 0.02 0.08 -0.29 -0.55 8.47 7.73 2g98B1 GLN 112 HA 0.03 0.02 0.75 -0.75 4.36 4.41 2g98B1 GLN 112 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 2g98B1 GLN 112 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2g98B1 GLN 112 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 2g98B1 GLN 112 HG3 0.01 0.11 0.00 -0.04 2.39 2.46 2g98B1 GLN 112 HE21 -0.01 -0.01 0.23 -0.04 6.97 7.14 2g98B1 GLN 112 HE22 0.01 0.20 0.06 -0.04 7.69 7.92 2g98B1 ASP 113 H 0.02 0.19 -0.18 -0.55 8.40 7.89 2g98B1 ASP 113 HA 0.02 0.18 0.72 -0.75 4.63 4.79 2g98B1 ARG 114 H 0.09 -0.06 -0.66 -0.55 8.46 7.28 2g98B1 ARG 114 HA 0.04 0.09 0.20 -0.75 4.34 3.92 2g98B1 ARG 114 HB2 0.15 -0.05 -0.11 -0.04 1.90 1.86 2g98B1 ARG 114 HB3 0.18 0.03 0.04 -0.04 1.80 2.01 2g98B1 ARG 114 HG2 0.03 0.01 0.17 -0.04 1.67 1.85 2g98B1 ARG 114 HG3 0.07 0.08 0.11 -0.04 1.67 1.89 2g98B1 ARG 114 HD2 0.15 -0.03 0.04 -0.04 3.22 3.33 2g98B1 ARG 114 HD3 0.32 -0.01 0.00 -0.04 3.22 3.49 2g98B1 PHE 115 H 0.15 -0.03 -0.16 -0.55 8.34 7.75 2g98B1 PHE 115 HA 0.00 0.17 0.78 -0.75 4.62 4.82 2g98B1 PHE 115 HB2 0.11 -0.02 -0.32 -0.04 3.15 2.88 2g98B1 PHE 115 HB3 0.08 -0.04 0.19 -0.04 3.06 3.25 2g98B1 PHE 115 HD2 0.12 -0.01 -0.25 -0.04 7.28 7.10 2g98B1 PHE 115 HE2 0.28 -0.04 -0.26 -0.04 7.38 7.31 2g98B1 PHE 115 HZ 0.10 0.05 -0.42 -0.04 7.32 7.01 2g98B1 ARG 116 H 0.10 0.17 0.26 -0.55 8.46 8.43 2g98B1 ARG 116 HA -0.12 0.01 0.37 -0.75 4.34 3.85 2g98B1 ARG 116 HB2 -0.09 0.09 0.04 -0.04 1.90 1.90 2g98B1 ARG 116 HB3 -0.36 0.04 0.44 -0.04 1.80 1.88 2g98B1 ARG 116 HG2 -0.14 -0.01 0.08 -0.04 1.67 1.56 2g98B1 ARG 116 HG3 -0.23 -0.05 0.07 -0.04 1.67 1.42 2g98B1 ARG 116 HD2 -0.08 -0.05 0.03 -0.04 3.22 3.08 2g98B1 ARG 116 HD3 -0.06 0.06 0.05 -0.04 3.22 3.23 2g98B1 PHE 117 H -0.08 0.20 0.16 -0.55 8.34 8.06 2g98B1 PHE 117 HA -0.09 0.05 0.47 -0.75 4.62 4.29 2g98B1 PHE 117 HB2 -0.64 0.00 -0.07 -0.04 3.15 2.40 2g98B1 PHE 117 HB3 -0.21 0.07 0.07 -0.04 3.06 2.95 2g98B1 PHE 117 HD2 -0.60 -0.09 -0.08 -0.04 7.28 6.47 2g98B1 PHE 117 HE2 0.14 -0.06 -0.02 -0.04 7.38 7.40 2g98B1 PHE 117 HZ 0.07 -0.09 0.04 -0.04 7.32 7.29 2g98B1 ASN 118 H 0.12 0.14 0.12 -0.55 8.53 8.37 2g98B1 ASN 118 HA 0.02 0.13 0.50 -0.75 4.76 4.66 2g98B1 ASN 118 HB2 0.05 -0.00 0.09 -0.04 2.88 2.98 2g98B1 ASN 118 HB3 0.03 -0.00 0.16 -0.04 2.79 2.94 2g98B1 ASN 118 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 2g98B1 ASN 118 HD22 0.01 0.06 0.04 -0.04 7.74 7.81 2g98B1 GLU 119 H 0.04 0.25 -0.39 -0.55 8.60 7.96 2g98B1 GLU 119 HA -0.01 0.27 0.85 -0.75 4.29 4.66 2g98B1 GLU 119 HB2 0.04 0.03 -0.33 -0.04 2.09 1.79 2g98B1 GLU 119 HB3 -0.06 -0.17 -0.50 -0.04 1.99 1.21 2g98B1 GLU 119 HG2 0.06 -0.31 -0.45 -0.04 2.34 1.60 2g98B1 GLU 119 HG3 0.11 0.02 -0.17 -0.04 2.34 2.26 2g98B1 ILE 120 H 0.02 0.70 0.23 -0.55 8.25 8.65 2g98B1 ILE 120 HA 0.03 0.27 0.87 -0.75 4.18 4.60 2g98B1 ILE 120 HB -0.16 -0.01 0.03 -0.04 1.89 1.71 2g98B1 ILE 120 HG12 -0.06 -0.06 -0.37 -0.04 1.49 0.96 2g98B1 ILE 120 HG13 -0.03 -0.04 -0.14 -0.04 1.21 0.95 2g98B1 ILE 120 HG23 0.11 -0.00 -0.01 -0.04 0.93 0.99 2g98B1 ILE 120 HD13 -0.11 0.07 -0.13 -0.04 0.88 0.67 2g98B1 HIS 121 H 0.27 0.54 0.04 -0.55 8.41 8.72 2g98B1 HIS 121 HA 0.34 0.11 0.89 -0.75 4.63 5.21 2g98B1 HIS 121 HB2 0.07 0.31 0.01 -0.04 3.26 3.62 2g98B1 HIS 121 HB3 0.10 -0.13 0.09 -0.04 3.20 3.21 2g98B1 HIS 121 HD2 0.01 0.12 -0.22 -0.04 6.97 6.84 2g98B1 HIS 121 HE1 0.09 -0.02 -0.01 -0.04 7.75 7.77 2g98B1 SER 122 H 0.48 0.30 -0.15 -0.55 8.46 8.54 2g98B1 SER 122 HA 0.50 0.09 0.30 -0.75 4.49 4.63 2g98B1 SER 122 HB2 0.24 0.15 0.04 -0.04 3.95 4.33 2g98B1 SER 122 HB3 0.36 0.22 -0.20 -0.04 3.93 4.26 2g98B1 LEU 123 H 0.58 0.39 0.11 -0.55 8.37 8.90 2g98B1 LEU 123 HA 0.25 0.03 0.46 -0.75 4.35 4.34 2g98B1 LEU 123 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 2g98B1 LEU 123 HB3 -0.02 0.03 0.24 -0.04 1.64 1.85 2g98B1 LEU 123 HG 0.45 -0.05 -0.09 -0.04 1.64 1.91 2g98B1 LEU 123 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.40 2g98B1 LEU 123 HD23 -0.43 0.01 -0.20 -0.04 0.89 0.23 2g98B1 ASN 124 H 0.16 0.07 0.13 -0.55 8.53 8.34 2g98B1 ASN 124 HA 0.12 0.02 0.48 -0.75 4.76 4.63 2g98B1 VAL 125 H 0.05 0.49 0.23 -0.55 8.24 8.46 2g98B1 VAL 125 HA -0.10 0.18 0.70 -0.75 4.13 4.15 2g98B1 VAL 125 HB 0.09 -0.21 0.31 -0.04 2.12 2.27 2g98B1 VAL 125 HG13 0.21 -0.06 -0.45 -0.04 0.97 0.63 2g98B1 VAL 125 HG23 -0.30 0.02 -0.00 -0.04 0.95 0.63 2g98B1 LEU 126 H 0.00 0.32 -0.03 -0.55 8.37 8.11 2g98B1 LEU 126 HA 0.05 0.01 0.34 -0.75 4.35 3.99 2g98B1 LEU 126 HB2 0.04 0.01 -0.07 -0.04 1.64 1.58 2g98B1 LEU 126 HB3 0.05 -0.00 -0.13 -0.04 1.64 1.51 2g98B1 LEU 126 HG -0.01 0.02 -0.08 -0.04 1.64 1.52 2g98B1 LEU 126 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2g98B1 LEU 126 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2g98B1 GLU 127 H 0.20 0.41 -0.02 -0.55 8.60 8.65 2g98B1 GLU 127 HA 0.06 0.10 0.77 -0.75 4.29 4.46 2g98B1 GLY 128 H 0.02 0.05 0.06 -0.55 8.43 8.02 2g98B1 GLY 128 HA2 -0.12 -0.01 0.38 -0.51 4.01 3.75 2g98B1 GLY 128 HA3 -0.42 0.17 0.10 -0.51 4.01 3.34 2g98B1 SER 129 H -0.17 0.15 0.16 -0.55 8.46 8.04 2g98B1 SER 129 HA 0.14 0.11 0.36 -0.75 4.49 4.34 2g98B1 SER 129 HB2 -0.01 0.07 0.16 -0.04 3.95 4.13 2g98B1 SER 129 HB3 0.05 0.01 0.06 -0.04 3.93 4.01 2g98B1 TRP 130 H 0.30 0.68 0.36 -0.55 7.97 8.76 2g98B1 TRP 130 HA -0.05 0.23 0.88 -0.75 4.62 4.93 2g98B1 TRP 130 HB2 -0.09 -0.09 -0.03 -0.04 3.23 2.97 2g98B1 TRP 130 HB3 -0.10 -0.05 -0.11 -0.04 3.23 2.93 2g98B1 TRP 130 HD1 -0.00 0.14 -0.12 -0.04 7.22 7.20 2g98B1 TRP 130 HE1 0.04 0.20 -0.05 -0.04 10.20 10.35 2g98B1 TRP 130 HE3 -0.12 -0.04 -0.47 -0.04 7.59 6.93 2g98B1 TRP 130 HZ2 0.10 -0.14 -0.43 -0.04 7.44 6.93 2g98B1 TRP 130 HZ3 -0.09 -0.02 -0.50 -0.04 7.13 6.48 2g98B1 TRP 130 HH2 0.07 -0.17 -0.67 -0.04 7.19 6.38 2g98B1 VAL 131 H 0.04 0.93 0.36 -0.55 8.24 9.02 2g98B1 VAL 131 HA -0.05 0.33 1.37 -0.75 4.13 5.03 2g98B1 VAL 131 HB -0.39 -0.11 -0.08 -0.04 2.12 1.50 2g98B1 VAL 131 HG13 -0.61 -0.01 -0.32 -0.04 0.97 -0.01 2g98B1 VAL 131 HG23 -0.42 0.01 -0.21 -0.04 0.95 0.28 2g98B1 LEU 132 H -0.14 0.80 0.31 -0.55 8.37 8.79 2g98B1 LEU 132 HA 0.02 0.12 0.81 -0.75 4.35 4.55 2g98B1 LEU 132 HB2 -0.16 -0.05 -0.16 -0.04 1.64 1.23 2g98B1 LEU 132 HB3 -0.12 0.04 0.10 -0.04 1.64 1.63 2g98B1 LEU 132 HG -0.13 0.06 -0.20 -0.04 1.64 1.33 2g98B1 LEU 132 HD13 -0.23 0.02 -0.08 -0.04 0.93 0.60 2g98B1 LEU 132 HD23 -0.83 -0.01 -0.13 -0.04 0.89 -0.12 2g98B1 TYR 133 H 0.38 0.12 0.04 -0.55 8.29 8.27 2g98B1 TYR 133 HA -0.13 0.37 0.95 -0.75 4.56 4.99 2g98B1 TYR 133 HB2 0.03 -0.16 -0.02 -0.04 3.06 2.87 2g98B1 TYR 133 HB3 -0.00 0.62 -0.10 -0.04 2.98 3.46 2g98B1 TYR 133 HD2 0.06 0.04 -0.25 -0.04 7.15 6.96 2g98B1 TYR 133 HE2 -0.10 0.00 -0.14 -0.04 6.85 6.57 2g98B1 GLU 134 H 0.02 0.51 0.16 -0.55 8.60 8.75 2g98B1 GLU 134 HA 0.13 0.17 0.06 -0.75 4.29 3.90 2g98B1 GLU 134 HB2 0.11 -0.04 0.01 -0.04 2.09 2.13 2g98B1 GLU 134 HB3 0.13 0.05 0.14 -0.04 1.99 2.26 2g98B1 GLU 134 HG2 0.06 -0.11 0.30 -0.04 2.34 2.55 2g98B1 GLU 134 HG3 0.07 0.06 -0.06 -0.04 2.34 2.37 2g98B1 LEU 135 H 0.10 0.53 -0.10 -0.55 8.37 8.35 2g98B1 LEU 135 HA 0.02 0.07 0.55 -0.75 4.35 4.24 2g98B1 LEU 135 HB2 0.05 -0.02 -0.46 -0.04 1.64 1.16 2g98B1 LEU 135 HB3 0.01 0.10 -0.12 -0.04 1.64 1.59 2g98B1 LEU 135 HG 0.02 0.02 -0.05 -0.04 1.64 1.58 2g98B1 LEU 135 HD13 0.05 0.00 -0.22 -0.04 0.93 0.72 2g98B1 LEU 135 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 2g98B1 SER 136 H -0.03 0.08 0.07 -0.55 8.46 8.03 2g98B1 SER 136 HA -0.11 0.11 0.04 -0.75 4.49 3.78 2g98B1 SER 136 HB2 -0.11 0.10 0.35 -0.04 3.95 4.25 2g98B1 SER 136 HB3 -0.05 -0.08 0.18 -0.04 3.93 3.93 2g98B1 ASN 137 H -0.33 1.70 0.54 -0.55 8.53 9.89 2g98B1 ASN 137 HA -0.78 -0.05 0.44 -0.75 4.76 3.61 2g98B1 ASN 137 HB2 -0.15 0.07 0.10 -0.04 2.88 2.86 2g98B1 ASN 137 HB3 -0.20 -0.03 0.16 -0.04 2.79 2.68 2g98B1 ASN 137 HD21 -0.12 -0.10 -0.05 -0.04 7.03 6.72 2g98B1 ASN 137 HD22 -0.24 0.75 0.28 -0.04 7.74 8.49 2g98B1 TYR 138 H -0.39 0.06 -0.32 -0.55 8.29 7.10 2g98B1 TYR 138 HA -1.06 -0.03 0.23 -0.75 4.56 2.95 2g98B1 TYR 138 HB2 -0.44 0.20 -0.19 -0.04 3.06 2.59 2g98B1 TYR 138 HB3 -1.34 -0.01 -0.00 -0.04 2.98 1.59 2g98B1 TYR 138 HD2 -0.23 0.06 -0.11 -0.04 7.15 6.83 2g98B1 TYR 138 HE2 -0.07 -0.04 -0.15 -0.04 6.85 6.54 2g98B1 ARG 139 H -0.09 0.37 -0.32 -0.55 8.46 7.87 2g98B1 ARG 139 HA 0.08 0.27 0.51 -0.75 4.34 4.44 2g98B1 ARG 139 HB2 0.02 -0.09 -0.03 -0.04 1.90 1.76 2g98B1 ARG 139 HB3 0.05 -0.15 0.19 -0.04 1.80 1.85 2g98B1 ARG 139 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 2g98B1 ARG 139 HG3 -0.06 0.13 -0.61 -0.04 1.67 1.09 2g98B1 ARG 139 HD2 -0.01 -0.09 -0.05 -0.04 3.22 3.04 2g98B1 ARG 139 HD3 -0.04 0.01 -0.11 -0.04 3.22 3.04 2g98B1 GLY 140 H 0.10 0.11 0.12 -0.55 8.43 8.21 2g98B1 GLY 140 HA2 0.08 0.05 0.36 -0.51 4.01 3.99 2g98B1 GLY 140 HA3 0.08 -0.03 0.49 -0.51 4.01 4.04 2g98B1 ARG 141 H 0.03 0.04 0.22 -0.55 8.46 8.19 2g98B1 ARG 141 HA -0.02 0.12 0.21 -0.75 4.34 3.89 2g98B1 ARG 141 HB2 -0.08 0.00 0.14 -0.04 1.90 1.93 2g98B1 ARG 141 HB3 -0.10 0.06 0.19 -0.04 1.80 1.91 2g98B1 ARG 141 HG2 0.06 0.05 0.07 -0.04 1.67 1.80 2g98B1 ARG 141 HG3 0.06 -0.12 0.15 -0.04 1.67 1.72 2g98B1 ARG 141 HD2 0.12 -0.02 0.07 -0.04 3.22 3.34 2g98B1 ARG 141 HD3 0.11 0.05 0.05 -0.04 3.22 3.40 2g98B1 GLN 142 H -0.28 0.20 0.26 -0.55 8.47 8.10 2g98B1 GLN 142 HA -0.88 0.39 1.15 -0.75 4.36 4.27 2g98B1 GLN 142 HB2 -0.79 -0.06 -0.14 -0.04 2.15 1.11 2g98B1 GLN 142 HB3 -0.59 0.09 -0.35 -0.04 2.02 1.13 2g98B1 GLN 142 HG2 -0.18 0.02 -0.22 -0.04 2.40 1.98 2g98B1 GLN 142 HG3 -0.25 -0.06 -0.27 -0.04 2.39 1.77 2g98B1 GLN 142 HE21 0.30 0.04 0.03 -0.04 6.97 7.29 2g98B1 GLN 142 HE22 0.07 -0.03 -0.00 -0.04 7.69 7.69 2g98B1 TYR 143 H -0.25 0.46 0.25 -0.55 8.29 8.20 2g98B1 TYR 143 HA 0.09 0.16 0.92 -0.75 4.56 4.97 2g98B1 TYR 143 HB2 -0.08 -0.11 0.12 -0.04 3.06 2.95 2g98B1 TYR 143 HB3 0.25 0.41 0.08 -0.04 2.98 3.68 2g98B1 TYR 143 HD2 0.01 0.12 -0.06 -0.04 7.15 7.17 2g98B1 TYR 143 HE2 0.11 -0.03 -0.05 -0.04 6.85 6.84 2g98B1 LEU 144 H 0.20 0.19 0.10 -0.55 8.37 8.32 2g98B1 LEU 144 HA 0.08 0.13 0.83 -0.75 4.35 4.63 2g98B1 LEU 144 HB2 0.14 -0.07 -0.00 -0.04 1.64 1.67 2g98B1 LEU 144 HB3 0.20 0.00 0.08 -0.04 1.64 1.89 2g98B1 LEU 144 HG 0.12 0.08 -0.53 -0.04 1.64 1.27 2g98B1 LEU 144 HD13 0.11 0.01 -0.16 -0.04 0.93 0.85 2g98B1 LEU 144 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 2g98B1 LEU 145 H 0.08 0.90 0.39 -0.55 8.37 9.20 2g98B1 LEU 145 HA 0.04 0.09 0.78 -0.75 4.35 4.50 2g98B1 LEU 145 HB2 0.05 -0.03 0.16 -0.04 1.64 1.78 2g98B1 LEU 145 HB3 -0.30 -0.02 0.04 -0.04 1.64 1.32 2g98B1 LEU 145 HG -0.02 0.09 -0.22 -0.04 1.64 1.45 2g98B1 LEU 145 HD13 -0.27 -0.03 -0.17 -0.04 0.93 0.42 2g98B1 LEU 145 HD23 -0.06 0.04 -0.20 -0.04 0.89 0.63 2g98B1 MET 146 H 0.20 0.17 0.06 -0.55 8.47 8.35 2g98B1 MET 146 HA 0.12 0.16 0.57 -0.75 4.52 4.61 2g98B1 MET 146 HB2 0.12 -0.00 0.03 -0.04 2.15 2.26 2g98B1 MET 146 HB3 0.07 0.04 0.16 -0.04 2.03 2.25 2g98B1 MET 146 HG2 0.06 0.04 0.02 -0.04 2.63 2.70 2g98B1 MET 146 HG3 0.09 -0.05 -0.33 -0.04 2.56 2.23 2g98B1 MET 146 HE3 0.01 0.00 -0.04 -0.04 2.10 2.04 2g98B1 PRO 147 HA 0.12 0.16 0.45 -0.51 4.44 4.67 2g98B1 PRO 147 HB2 0.07 0.03 -0.03 -0.04 2.28 2.31 2g98B1 PRO 147 HB3 0.07 -0.08 0.01 -0.04 2.02 1.98 2g98B1 PRO 147 HG2 0.05 0.02 0.11 -0.04 2.03 2.17 2g98B1 PRO 147 HG3 0.03 -0.01 0.10 -0.04 2.03 2.10 2g98B1 PRO 147 HD2 0.06 0.08 0.18 -0.04 3.68 3.95 2g98B1 PRO 147 HD3 0.06 0.08 -0.05 -0.04 3.65 3.70 2g98B1 GLY 148 H 0.14 0.41 0.31 -0.55 8.43 8.75 2g98B1 GLY 148 HA2 0.14 -0.01 0.34 -0.51 4.01 3.97 2g98B1 GLY 148 HA3 0.19 0.16 0.64 -0.51 4.01 4.49 2g98B1 ASP 149 H 0.16 0.16 0.15 -0.55 8.40 8.32 2g98B1 ASP 149 HA 0.39 0.02 0.44 -0.75 4.63 4.73 2g98B1 TYR 150 H 0.60 0.13 0.02 -0.55 8.29 8.49 2g98B1 TYR 150 HA 0.13 0.26 0.81 -0.75 4.56 5.00 2g98B1 TYR 150 HB2 0.32 -0.24 0.14 -0.04 3.06 3.25 2g98B1 TYR 150 HB3 0.44 0.05 0.01 -0.04 2.98 3.44 2g98B1 TYR 150 HD2 0.35 -0.20 -0.61 -0.04 7.15 6.65 2g98B1 TYR 150 HE2 0.18 0.07 -0.12 -0.04 6.85 6.94 2g98B1 ARG 151 H -0.02 0.22 -0.03 -0.55 8.46 8.07 2g98B1 ARG 151 HA 0.01 0.05 0.24 -0.75 4.34 3.88 2g98B1 ARG 151 HB2 -0.15 0.04 0.06 -0.04 1.90 1.81 2g98B1 ARG 151 HB3 -0.23 -0.03 0.20 -0.04 1.80 1.70 2g98B1 ARG 151 HG2 -0.23 -0.10 -0.05 -0.04 1.67 1.25 2g98B1 ARG 151 HG3 -0.19 0.05 0.00 -0.04 1.67 1.50 2g98B1 ARG 151 HD2 -0.34 0.03 0.02 -0.04 3.22 2.90 2g98B1 ARG 151 HD3 -0.91 -0.02 -0.05 -0.04 3.22 2.20 2g98B1 ARG 152 H -0.09 0.26 -0.26 -0.55 8.46 7.82 2g98B1 ARG 152 HA -0.04 0.49 0.61 -0.75 4.34 4.65 2g98B1 ARG 152 HB2 -0.22 -0.07 0.12 -0.04 1.90 1.69 2g98B1 ARG 152 HB3 -0.13 0.15 -0.18 -0.04 1.80 1.59 2g98B1 ARG 152 HG2 -0.25 -0.06 -0.19 -0.04 1.67 1.13 2g98B1 ARG 152 HG3 -0.38 -0.20 -0.29 -0.04 1.67 0.76 2g98B1 ARG 152 HD2 -0.18 0.05 -0.07 -0.04 3.22 2.98 2g98B1 ARG 152 HD3 -0.16 0.01 -0.14 -0.04 3.22 2.89 2g98B1 TYR 153 H -0.37 0.17 0.09 -0.55 8.29 7.63 2g98B1 TYR 153 HA -2.66 0.13 -0.12 -0.75 4.56 1.15 2g98B1 TYR 153 HB2 -0.59 0.20 -0.08 -0.04 3.06 2.55 2g98B1 TYR 153 HB3 -0.48 0.04 -0.01 -0.04 2.98 2.49 2g98B1 TYR 153 HD2 -0.22 0.08 -0.21 -0.04 7.15 6.76 2g98B1 TYR 153 HE2 -0.01 0.00 -0.34 -0.04 6.85 6.46 2g98B1 GLN 154 H -0.78 0.05 -0.08 -0.55 8.47 7.12 2g98B1 GLN 154 HA -0.36 0.11 0.51 -0.75 4.36 3.87 2g98B1 GLN 154 HB2 -0.27 0.04 0.09 -0.04 2.15 1.97 2g98B1 GLN 154 HB3 -0.36 0.10 0.11 -0.04 2.02 1.83 2g98B1 GLN 154 HG2 -0.43 -0.05 0.00 -0.04 2.40 1.88 2g98B1 GLN 154 HG3 -0.32 0.04 0.01 -0.04 2.39 2.08 2g98B1 GLN 154 HE21 -0.82 0.02 -0.02 -0.04 6.97 6.11 2g98B1 GLN 154 HE22 -0.41 0.04 0.02 -0.04 7.69 7.29 2g98B1 ASP 155 H -0.47 0.27 -0.40 -0.55 8.40 7.25 2g98B1 ASP 155 HA -0.20 0.13 0.32 -0.75 4.63 4.12 2g98B1 ASP 155 HB2 -0.26 0.02 -0.03 -0.04 2.71 2.40 2g98B1 ASP 155 HB3 -0.40 0.08 0.14 -0.04 2.70 2.48 2g98B1 TRP 156 H -0.45 0.31 -0.39 -0.55 7.97 6.90 2g98B1 TRP 156 HA 0.29 0.19 0.52 -0.75 4.62 4.86 2g98B1 TRP 156 HB2 0.14 0.01 -0.02 -0.04 3.23 3.32 2g98B1 TRP 156 HB3 0.42 -0.07 -0.07 -0.04 3.23 3.47 2g98B1 TRP 156 HD1 -0.70 0.12 -0.51 -0.04 7.22 6.08 2g98B1 TRP 156 HE1 -0.39 0.06 -0.07 -0.04 10.20 9.76 2g98B1 TRP 156 HE3 0.27 -0.05 -0.22 -0.04 7.59 7.55 2g98B1 TRP 156 HZ2 -0.09 0.05 0.02 -0.04 7.44 7.38 2g98B1 TRP 156 HZ3 0.15 -0.13 -0.47 -0.04 7.13 6.64 2g98B1 TRP 156 HH2 0.04 0.01 -0.61 -0.04 7.19 6.59 2g98B1 GLY 157 H -0.07 0.18 -0.26 -0.55 8.43 7.74 2g98B1 GLY 157 HA2 0.01 0.03 0.37 -0.51 4.01 3.91 2g98B1 GLY 157 HA3 0.17 0.09 0.50 -0.51 4.01 4.26 2g98B1 ALA 158 H -0.11 0.25 0.10 -0.55 8.40 8.09 2g98B1 ALA 158 HA 0.13 0.08 0.43 -0.75 4.34 4.23 2g98B1 ALA 158 HB3 -0.04 0.01 -0.01 -0.04 1.41 1.33 2g98B1 THR 159 H 0.15 0.14 0.04 -0.55 8.28 8.07 2g98B1 THR 159 HA 0.18 0.11 0.71 -0.75 4.39 4.64 2g98B1 THR 159 HB 0.09 -0.01 0.01 -0.04 4.32 4.38 2g98B1 THR 159 HG23 0.08 -0.00 0.08 -0.04 1.22 1.35 2g98B1 ASN 160 H 0.04 0.15 -0.16 -0.55 8.53 8.01 2g98B1 ASN 160 HA -0.85 0.18 0.60 -0.75 4.76 3.94 2g98B1 ASN 160 HB2 -0.18 -0.07 0.13 -0.04 2.88 2.72 2g98B1 ASN 160 HB3 -0.07 0.08 -0.24 -0.04 2.79 2.52 2g98B1 ASN 160 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 2g98B1 ASN 160 HD22 0.03 0.03 -0.07 -0.04 7.74 7.68 2g98B1 ALA 161 H -0.58 0.09 0.08 -0.55 8.40 7.45 2g98B1 ALA 161 HA -0.02 0.24 0.66 -0.75 4.34 4.46 2g98B1 ALA 161 HB3 -0.64 -0.02 -0.06 -0.04 1.41 0.66 2g98B1 ARG 162 H -0.06 -0.05 -0.05 -0.55 8.46 7.75 2g98B1 ARG 162 HA 0.01 0.31 0.64 -0.75 4.34 4.55 2g98B1 ARG 162 HB2 0.07 -0.11 0.08 -0.04 1.90 1.90 2g98B1 ARG 162 HB3 0.06 0.11 -0.08 -0.04 1.80 1.85 2g98B1 ARG 162 HG2 0.03 0.07 0.05 -0.04 1.67 1.78 2g98B1 ARG 162 HG3 0.01 -0.07 0.07 -0.04 1.67 1.64 2g98B1 ARG 162 HD2 0.04 -0.05 0.01 -0.04 3.22 3.18 2g98B1 ARG 162 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 2g98B1 VAL 163 H 0.01 0.45 0.34 -0.55 8.24 8.48 2g98B1 VAL 163 HA 0.03 0.15 0.54 -0.75 4.13 4.10 2g98B1 VAL 163 HB -0.07 -0.07 -0.12 -0.04 2.12 1.82 2g98B1 VAL 163 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.66 2g98B1 VAL 163 HG23 -0.21 0.09 -0.23 -0.04 0.95 0.56 2g98B1 GLY 164 H 0.03 0.45 0.09 -0.55 8.43 8.45 2g98B1 GLY 164 HA2 0.00 0.06 0.68 -0.51 4.01 4.24 2g98B1 GLY 164 HA3 -0.00 -0.05 0.18 -0.51 4.01 3.62 2g98B1 SER 165 H 0.06 0.48 0.10 -0.55 8.46 8.55 2g98B1 SER 165 HA -0.05 0.15 0.30 -0.75 4.49 4.13 2g98B1 SER 165 HB2 0.13 0.01 0.20 -0.04 3.95 4.25 2g98B1 SER 165 HB3 -0.36 0.03 0.21 -0.04 3.93 3.77 2g98B1 LEU 166 H 0.29 0.32 0.17 -0.55 8.37 8.60 2g98B1 LEU 166 HA 0.16 0.27 0.59 -0.75 4.35 4.61 2g98B1 LEU 166 HB2 -0.11 0.11 0.02 -0.04 1.64 1.63 2g98B1 LEU 166 HB3 -0.18 -0.10 -0.15 -0.04 1.64 1.18 2g98B1 LEU 166 HG 0.25 0.03 -0.61 -0.04 1.64 1.27 2g98B1 LEU 166 HD13 -0.33 0.01 -0.23 -0.04 0.93 0.34 2g98B1 LEU 166 HD23 -0.47 -0.03 -0.18 -0.04 0.89 0.17 2g98B1 ARG 167 H 0.07 0.66 0.30 -0.55 8.46 8.94 2g98B1 ARG 167 HA 0.03 0.22 1.25 -0.75 4.34 5.09 2g98B1 ARG 167 HB2 -0.35 -0.09 0.10 -0.04 1.90 1.51 2g98B1 ARG 167 HB3 -0.83 -0.00 -0.08 -0.04 1.80 0.85 2g98B1 ARG 167 HG2 -0.30 0.03 -0.17 -0.04 1.67 1.19 2g98B1 ARG 167 HG3 -0.35 -0.17 -0.33 -0.04 1.67 0.78 2g98B1 ARG 167 HD2 -0.59 0.04 -0.09 -0.04 3.22 2.54 2g98B1 ARG 167 HD3 -0.51 0.02 -0.11 -0.04 3.22 2.58 2g98B1 ARG 168 H -0.32 0.04 0.10 -0.55 8.46 7.73 2g98B1 ARG 168 HA -0.71 0.23 0.53 -0.75 4.34 3.65 2g98B1 ARG 168 HB2 -0.75 -0.10 -0.01 -0.04 1.90 1.00 2g98B1 ARG 168 HB3 -1.99 0.19 -0.06 -0.04 1.80 -0.10 2g98B1 ARG 168 HG2 -2.22 0.09 -0.21 -0.04 1.67 -0.71 2g98B1 ARG 168 HG3 -0.68 -0.17 -0.15 -0.04 1.67 0.63 2g98B1 ARG 168 HD2 -0.77 0.07 -0.05 -0.04 3.22 2.43 2g98B1 ARG 168 HD3 -0.34 0.08 -0.21 -0.04 3.22 2.71 2g98B1 VAL 169 H -0.24 -0.03 -0.07 -0.55 8.24 7.35 2g98B1 VAL 169 HA 0.02 -0.10 0.38 -0.75 4.13 3.67 2g98B1 VAL 169 HB 0.28 -0.14 -0.01 -0.04 2.12 2.21 2g98B1 VAL 169 HG13 -0.03 -0.01 -0.35 -0.04 0.97 0.55 2g98B1 VAL 169 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.92 2g98B1 ILE 170 H -0.05 0.10 -0.02 -0.55 8.25 7.73 2g98B1 ILE 170 HA -0.08 0.33 0.67 -0.75 4.18 4.36 2g98B1 ILE 170 HB -0.07 -0.06 0.05 -0.04 1.89 1.77 2g98B1 ILE 170 HG12 -0.11 -0.00 -0.02 -0.04 1.49 1.32 2g98B1 ILE 170 HG13 -0.11 0.16 -0.05 -0.04 1.21 1.17 2g98B1 ILE 170 HG23 -0.05 0.01 0.04 -0.04 0.93 0.88 2g98B1 ILE 170 HD13 -0.30 -0.02 -0.27 -0.04 0.88 0.25