============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 7 1.000 46.197 -21.856 3.258 -99.200 -91.000 TRP 9 1.040 48.039 -20.383 -7.899 -99.200 -91.000 TRP6 9 1.020 50.261 -19.782 -7.379 -99.200 -91.000 HIS 13 0.900 53.901 -23.489 -6.895 -99.200 -91.000 PHE 32 1.000 64.919 -29.466 10.828 -99.200 -91.000 HIS 43 0.900 49.847 -5.195 -18.561 -99.200 -91.000 PHE 45 1.000 45.795 -15.065 -18.288 -99.200 -91.000 HIS 46 0.900 41.030 -15.607 -13.587 -99.200 -91.000 HIS 53 0.900 49.905 -6.750 -9.628 -99.200 -91.000 PHE 54 1.000 48.846 -15.214 -6.832 -99.200 -91.000 PHE 56 1.000 51.543 -20.906 -1.217 -99.200 -91.000 TYR 59 0.840 57.070 -19.597 6.579 -99.200 -91.000 PHE 64 1.000 56.277 -27.766 8.104 -99.200 -91.000 PHE 71 1.000 52.226 -35.690 12.913 -99.200 -91.000 TYR 78 0.840 48.203 -30.778 3.812 -99.200 -91.000 PHE 93 1.000 41.256 -22.985 15.221 -99.200 -91.000 TYR 97 0.840 36.787 -31.145 1.005 -99.200 -91.000 HIS 115 0.900 60.964 -20.370 11.019 -99.200 -91.000 TYR 121 0.840 55.753 -30.546 15.810 -99.200 -91.000 HIS 122 0.900 61.966 -33.659 11.467 -99.200 -91.000 TYR 124 0.840 57.763 -35.513 21.713 -99.200 -91.000 HIS 129 0.900 57.728 -44.967 17.991 -99.200 -91.000 PHE 137 1.000 52.365 -27.063 15.173 -99.200 -91.000 TYR 141 0.840 51.579 -24.523 3.412 -99.200 -91.000 TYR 151 0.840 53.828 -13.906 8.464 -99.200 -91.000 PHE 159 1.000 37.140 -30.726 19.620 -99.200 -91.000 HIS 161 0.900 36.259 -37.682 9.763 -99.200 -91.000 HIS 166 0.900 26.609 -32.989 20.643 -99.200 -91.000 TYR 169 0.840 33.891 -29.275 29.619 -99.200 -91.000 PHE 180 1.000 37.701 -28.694 34.860 -99.200 -91.000 TYR 188 0.840 35.467 -44.266 37.241 -99.200 -91.000 PHE 197 1.000 44.789 -38.300 27.489 -99.200 -91.000 PHE 207 1.000 58.336 -30.924 22.563 -99.200 -91.000 TYR 216 0.840 51.737 -26.242 28.551 -99.200 -91.000 HIS 223 0.900 28.735 -37.104 19.121 -99.200 -91.000 TYR 228 0.840 34.783 -39.431 26.912 -99.200 -91.000 PHE 229 1.000 35.931 -36.373 19.283 -99.200 -91.000 HIS 237 0.900 61.583 -19.836 36.570 -99.200 -91.000 TYR 241 0.840 51.170 -24.174 33.038 -99.200 -91.000 PHE 245 1.000 47.858 -30.027 30.996 -99.200 -91.000 PHE 248 1.000 42.672 -28.087 36.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gk9B1 ASP 45 HA -0.01 -0.02 0.24 -0.75 4.63 4.09 2gk9B1 ASP 45 HB2 -0.00 0.07 0.06 -0.04 2.71 2.79 2gk9B1 ASP 45 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 2gk9B1 PRO 46 HA -0.04 0.16 0.43 -0.51 4.44 4.48 2gk9B1 PRO 46 HB2 -0.02 -0.12 0.17 -0.04 2.28 2.27 2gk9B1 PRO 46 HB3 -0.03 0.04 0.07 -0.04 2.02 2.05 2gk9B1 PRO 46 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2gk9B1 PRO 46 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 2gk9B1 PRO 46 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2gk9B1 PRO 46 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 2gk9B1 LEU 47 H -0.01 0.18 0.02 -0.55 8.37 8.01 2gk9B1 LEU 47 HA 0.00 0.04 0.32 -0.75 4.35 3.96 2gk9B1 LEU 47 HB2 -0.00 0.01 0.10 -0.04 1.64 1.70 2gk9B1 LEU 47 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.57 2gk9B1 LEU 47 HG 0.02 -0.01 -0.03 -0.04 1.64 1.58 2gk9B1 LEU 47 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 2gk9B1 LEU 47 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.84 2gk9B1 VAL 48 H 0.00 0.12 -0.54 -0.55 8.24 7.27 2gk9B1 VAL 48 HA 0.08 0.03 0.35 -0.75 4.13 3.83 2gk9B1 VAL 48 HB 0.01 0.00 -0.00 -0.04 2.12 2.09 2gk9B1 VAL 48 HG13 0.05 0.03 -0.19 -0.04 0.97 0.81 2gk9B1 VAL 48 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2gk9B1 GLY 49 H -0.01 0.48 -0.13 -0.55 8.43 8.22 2gk9B1 GLY 49 HA2 -0.01 0.03 0.41 -0.51 4.01 3.92 2gk9B1 GLY 49 HA3 -0.08 0.22 0.41 -0.51 4.01 4.05 2gk9B1 VAL 50 H -0.09 0.31 -0.07 -0.55 8.24 7.85 2gk9B1 VAL 50 HA -0.27 0.01 0.52 -0.75 4.13 3.63 2gk9B1 VAL 50 HB 0.04 0.13 0.12 -0.04 2.12 2.37 2gk9B1 VAL 50 HG13 0.39 -0.04 0.02 -0.04 0.97 1.29 2gk9B1 VAL 50 HG23 -0.70 -0.01 0.08 -0.04 0.95 0.29 2gk9B1 PHE 51 H 0.23 0.33 -0.56 -0.55 8.34 7.79 2gk9B1 PHE 51 HA 0.33 -0.10 0.37 -0.75 4.62 4.46 2gk9B1 PHE 51 HB2 0.07 -0.03 0.13 -0.04 3.15 3.27 2gk9B1 PHE 51 HB3 0.03 0.45 0.26 -0.04 3.06 3.75 2gk9B1 PHE 51 HD2 0.05 0.00 -0.05 -0.04 7.28 7.23 2gk9B1 PHE 51 HE2 -0.08 -0.01 -0.14 -0.04 7.38 7.10 2gk9B1 PHE 51 HZ -0.06 -0.02 -0.23 -0.04 7.32 6.97 2gk9B1 LEU 52 H 0.07 0.45 -0.07 -0.55 8.37 8.27 2gk9B1 LEU 52 HA -0.30 0.07 0.53 -0.75 4.35 3.90 2gk9B1 LEU 52 HB2 -0.03 0.07 0.08 -0.04 1.64 1.72 2gk9B1 LEU 52 HB3 -0.10 -0.01 0.11 -0.04 1.64 1.59 2gk9B1 LEU 52 HG 0.07 0.09 0.03 -0.04 1.64 1.79 2gk9B1 LEU 52 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 2gk9B1 LEU 52 HD23 -0.04 0.09 0.01 -0.04 0.89 0.91 2gk9B1 TRP 53 H 0.09 0.39 -0.19 -0.55 7.97 7.71 2gk9B1 TRP 53 HA -0.18 0.05 0.41 -0.75 4.62 4.15 2gk9B1 TRP 53 HB2 -0.23 0.06 0.08 -0.04 3.23 3.10 2gk9B1 TRP 53 HB3 -0.25 0.06 0.19 -0.04 3.23 3.18 2gk9B1 TRP 53 HD1 -0.11 0.01 -0.04 -0.04 7.22 7.04 2gk9B1 TRP 53 HE1 0.05 -0.01 -0.07 -0.04 10.20 10.12 2gk9B1 TRP 53 HE3 -0.22 0.04 -0.11 -0.04 7.59 7.26 2gk9B1 TRP 53 HZ2 0.09 -0.00 -0.10 -0.04 7.44 7.38 2gk9B1 TRP 53 HZ3 -0.11 -0.03 -0.13 -0.04 7.13 6.82 2gk9B1 TRP 53 HH2 -0.16 -0.02 -0.15 -0.04 7.19 6.82 2gk9B1 GLY 54 H -0.18 0.63 -0.03 -0.55 8.43 8.31 2gk9B1 GLY 54 HA2 -1.24 0.00 0.42 -0.51 4.01 2.68 2gk9B1 GLY 54 HA3 -4.01 0.04 0.28 -0.51 4.01 -0.19 2gk9B1 VAL 55 H -0.50 0.50 -0.14 -0.55 8.24 7.55 2gk9B1 VAL 55 HA 0.05 -0.07 0.22 -0.75 4.13 3.58 2gk9B1 VAL 55 HB -0.47 0.17 0.14 -0.04 2.12 1.92 2gk9B1 VAL 55 HG13 -0.19 0.01 -0.28 -0.04 0.97 0.46 2gk9B1 VAL 55 HG23 -0.81 -0.02 -0.03 -0.04 0.95 0.05 2gk9B1 ALA 56 H -0.28 0.72 -0.22 -0.55 8.40 8.07 2gk9B1 ALA 56 HA -0.15 -0.04 0.49 -0.75 4.34 3.88 2gk9B1 ALA 56 HB3 -0.22 0.01 0.09 -0.04 1.41 1.24 2gk9B1 HIS 57 H -0.52 0.84 -0.07 -0.55 8.41 8.12 2gk9B1 HIS 57 HA -0.45 -0.06 0.34 -0.75 4.63 3.70 2gk9B1 HIS 57 HB2 -1.43 -0.03 0.09 -0.04 3.26 1.85 2gk9B1 HIS 57 HB3 -0.94 0.04 0.37 -0.04 3.20 2.63 2gk9B1 HIS 57 HD2 -0.50 0.00 -0.04 -0.04 6.97 6.38 2gk9B1 HIS 57 HE1 -0.00 -0.01 -0.11 -0.04 7.75 7.57 2gk9B1 SER 58 H -0.03 0.94 -0.01 -0.55 8.46 8.81 2gk9B1 SER 58 HA 0.06 -0.06 0.39 -0.75 4.49 4.13 2gk9B1 SER 58 HB2 0.20 -0.06 -0.02 -0.04 3.95 4.04 2gk9B1 SER 58 HB3 0.37 -0.05 -0.03 -0.04 3.93 4.17 2gk9B1 ILE 59 H -0.01 0.74 -0.14 -0.55 8.25 8.29 2gk9B1 ILE 59 HA 0.04 -0.06 0.23 -0.75 4.18 3.64 2gk9B1 ILE 59 HB -0.05 0.21 0.12 -0.04 1.89 2.12 2gk9B1 ILE 59 HG12 0.04 0.80 0.13 -0.04 1.49 2.41 2gk9B1 ILE 59 HG13 0.02 -0.12 -0.11 -0.04 1.21 0.96 2gk9B1 ILE 59 HG23 0.01 -0.05 -0.16 -0.04 0.93 0.69 2gk9B1 ILE 59 HD13 0.25 -0.05 -0.09 -0.04 0.88 0.94 2gk9B1 ASN 60 H -0.15 0.45 -0.57 -0.55 8.53 7.72 2gk9B1 ASN 60 HA -0.08 0.04 0.59 -0.75 4.76 4.56 2gk9B1 ASN 60 HB2 -0.25 0.13 0.13 -0.04 2.88 2.86 2gk9B1 ASN 60 HB3 -0.14 -0.08 0.02 -0.04 2.79 2.55 2gk9B1 ASN 60 HD21 -0.16 -0.07 -0.14 -0.04 7.03 6.61 2gk9B1 ASN 60 HD22 -0.23 -0.05 -0.07 -0.04 7.74 7.34 2gk9B1 GLU 61 H -0.24 0.53 0.17 -0.55 8.60 8.52 2gk9B1 GLU 61 HA -0.13 0.00 0.42 -0.75 4.29 3.84 2gk9B1 GLU 61 HB2 -0.29 0.10 0.16 -0.04 2.09 2.03 2gk9B1 GLU 61 HB3 -0.05 -0.02 0.03 -0.04 1.99 1.90 2gk9B1 GLU 61 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2gk9B1 GLU 61 HG3 -0.06 -0.02 0.02 -0.04 2.34 2.25 2gk9B1 LEU 62 H -0.03 0.82 0.01 -0.55 8.37 8.62 2gk9B1 LEU 62 HA -0.01 -0.02 0.40 -0.75 4.35 3.97 2gk9B1 LEU 62 HB2 0.01 0.12 -0.03 -0.04 1.64 1.71 2gk9B1 LEU 62 HB3 0.00 0.03 -0.13 -0.04 1.64 1.50 2gk9B1 LEU 62 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 2gk9B1 LEU 62 HD13 0.03 -0.05 -0.07 -0.04 0.93 0.80 2gk9B1 LEU 62 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 2gk9B1 SER 63 H -0.04 0.22 -0.78 -0.55 8.46 7.31 2gk9B1 SER 63 HA -0.02 -0.02 0.35 -0.75 4.49 4.05 2gk9B1 SER 63 HB2 -0.03 -0.14 0.11 -0.04 3.95 3.86 2gk9B1 SER 63 HB3 -0.04 0.13 0.26 -0.04 3.93 4.24 2gk9B1 GLN 64 H -0.04 0.47 -0.30 -0.55 8.47 8.05 2gk9B1 GLN 64 HA -0.02 0.03 0.55 -0.75 4.36 4.16 2gk9B1 GLN 64 HB2 -0.03 0.10 0.07 -0.04 2.15 2.25 2gk9B1 GLN 64 HB3 -0.03 -0.10 0.09 -0.04 2.02 1.94 2gk9B1 GLN 64 HG2 -0.06 0.17 0.10 -0.04 2.40 2.57 2gk9B1 GLN 64 HG3 -0.04 -0.10 0.02 -0.04 2.39 2.22 2gk9B1 GLN 64 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2gk9B1 GLN 64 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 2gk9B1 VAL 65 H -0.02 0.30 -0.36 -0.55 8.24 7.61 2gk9B1 VAL 65 HA -0.02 0.12 0.81 -0.75 4.13 4.29 2gk9B1 VAL 65 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2gk9B1 VAL 65 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.85 2gk9B1 VAL 65 HG23 -0.02 -0.03 0.01 -0.04 0.95 0.88 2gk9B1 PRO 66 HA -0.01 0.09 0.35 -0.51 4.44 4.35 2gk9B1 PRO 66 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.20 2gk9B1 PRO 66 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.05 2gk9B1 PRO 66 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 2gk9B1 PRO 66 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 2gk9B1 PRO 66 HD2 -0.01 0.02 0.34 -0.04 3.68 3.98 2gk9B1 PRO 66 HD3 -0.01 0.26 0.16 -0.04 3.65 4.02 2gk9B1 PRO 67 HA -0.02 0.08 0.36 -0.51 4.44 4.35 2gk9B1 PRO 67 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 2gk9B1 PRO 67 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2gk9B1 PRO 67 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 2gk9B1 PRO 67 HG3 -0.01 0.01 0.07 -0.04 2.03 2.05 2gk9B1 PRO 67 HD2 -0.01 0.01 0.20 -0.04 3.68 3.83 2gk9B1 PRO 67 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 2gk9B1 PRO 68 HA -0.02 0.01 0.48 -0.51 4.44 4.40 2gk9B1 PRO 68 HB2 -0.03 0.19 -0.01 -0.04 2.28 2.39 2gk9B1 PRO 68 HB3 -0.03 -0.00 0.13 -0.04 2.02 2.08 2gk9B1 PRO 68 HG2 -0.05 0.01 0.04 -0.04 2.03 1.98 2gk9B1 PRO 68 HG3 -0.06 -0.07 0.06 -0.04 2.03 1.91 2gk9B1 PRO 68 HD2 -0.04 0.08 0.16 -0.04 3.68 3.84 2gk9B1 PRO 68 HD3 -0.04 0.19 0.15 -0.04 3.65 3.90 2gk9B1 VAL 69 H -0.01 0.16 0.21 -0.55 8.24 8.04 2gk9B1 VAL 69 HA -0.01 0.12 0.46 -0.75 4.13 3.94 2gk9B1 VAL 69 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 2gk9B1 VAL 69 HG13 -0.01 0.02 0.05 -0.04 0.97 1.00 2gk9B1 VAL 69 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 2gk9B1 MET 70 H -0.01 0.07 -0.24 -0.55 8.47 7.75 2gk9B1 MET 70 HA 0.01 0.22 0.83 -0.75 4.52 4.81 2gk9B1 MET 70 HB2 0.00 0.07 -0.05 -0.04 2.15 2.13 2gk9B1 MET 70 HB3 -0.00 -0.06 -0.02 -0.04 2.03 1.91 2gk9B1 MET 70 HG2 0.00 -0.05 -0.17 -0.04 2.63 2.38 2gk9B1 MET 70 HG3 0.01 0.01 -0.88 -0.04 2.56 1.65 2gk9B1 MET 70 HE3 0.03 -0.01 -0.26 -0.04 2.10 1.81 2gk9B1 LEU 71 H 0.03 0.22 0.04 -0.55 8.37 8.12 2gk9B1 LEU 71 HA -0.03 0.13 0.86 -0.75 4.35 4.55 2gk9B1 LEU 71 HB2 0.08 0.05 0.06 -0.04 1.64 1.78 2gk9B1 LEU 71 HB3 0.10 -0.01 0.01 -0.04 1.64 1.70 2gk9B1 LEU 71 HG -0.08 0.10 -0.12 -0.04 1.64 1.51 2gk9B1 LEU 71 HD13 -0.48 -0.02 -0.09 -0.04 0.93 0.31 2gk9B1 LEU 71 HD23 -0.16 0.00 -0.05 -0.04 0.89 0.65 2gk9B1 LEU 72 H -0.01 0.17 0.10 -0.55 8.37 8.08 2gk9B1 LEU 72 HA 0.06 0.22 0.67 -0.75 4.35 4.55 2gk9B1 LEU 72 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 2gk9B1 LEU 72 HB3 0.03 -0.07 0.07 -0.04 1.64 1.62 2gk9B1 LEU 72 HG 0.02 0.06 -0.02 -0.04 1.64 1.66 2gk9B1 LEU 72 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 2gk9B1 LEU 72 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 2gk9B1 PRO 73 HA 0.44 0.11 0.35 -0.51 4.44 4.82 2gk9B1 PRO 73 HB2 0.07 0.02 0.03 -0.04 2.28 2.36 2gk9B1 PRO 73 HB3 0.08 0.08 0.08 -0.04 2.02 2.21 2gk9B1 PRO 73 HG2 0.04 0.06 0.09 -0.04 2.03 2.18 2gk9B1 PRO 73 HG3 0.06 0.10 0.11 -0.04 2.03 2.25 2gk9B1 PRO 73 HD2 0.05 0.07 0.20 -0.04 3.68 3.97 2gk9B1 PRO 73 HD3 0.07 0.21 0.25 -0.04 3.65 4.14 2gk9B1 ASP 74 H 0.05 0.12 -0.26 -0.55 8.40 7.77 2gk9B1 ASP 74 HA 0.04 0.09 0.15 -0.75 4.63 4.16 2gk9B1 ASP 74 HB2 0.01 -0.02 -0.01 -0.04 2.71 2.64 2gk9B1 ASP 74 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 2gk9B1 ASP 75 H -0.04 0.32 -0.46 -0.55 8.40 7.67 2gk9B1 ASP 75 HA -0.11 0.03 0.58 -0.75 4.63 4.38 2gk9B1 ASP 75 HB2 -0.40 0.18 0.05 -0.04 2.71 2.50 2gk9B1 ASP 75 HB3 -0.33 -0.15 0.04 -0.04 2.70 2.22 2gk9B1 PHE 76 H 0.02 0.66 0.00 -0.55 8.34 8.47 2gk9B1 PHE 76 HA -0.12 0.02 0.47 -0.75 4.62 4.23 2gk9B1 PHE 76 HB2 -0.03 0.14 0.15 -0.04 3.15 3.36 2gk9B1 PHE 76 HB3 -0.05 -0.01 0.19 -0.04 3.06 3.15 2gk9B1 PHE 76 HD2 -0.06 0.01 0.08 -0.04 7.28 7.27 2gk9B1 PHE 76 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.25 2gk9B1 PHE 76 HZ 0.38 0.06 -0.04 -0.04 7.32 7.68 2gk9B1 LYS 77 H 0.01 0.26 -1.00 -0.55 8.42 7.14 2gk9B1 LYS 77 HA 0.01 0.13 0.75 -0.75 4.32 4.46 2gk9B1 LYS 77 HB2 0.02 -0.04 0.15 -0.04 1.87 1.96 2gk9B1 LYS 77 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 2gk9B1 LYS 77 HG2 0.07 -0.04 -0.19 -0.04 1.46 1.26 2gk9B1 LYS 77 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 2gk9B1 LYS 77 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.55 2gk9B1 LYS 77 HD3 0.04 0.02 -0.09 -0.04 1.68 1.61 2gk9B1 LYS 77 HE2 0.08 0.06 -0.20 -0.04 2.99 2.89 2gk9B1 LYS 77 HE3 0.10 -0.06 -0.71 -0.04 2.99 2.27 2gk9B1 ALA 78 H -0.06 0.55 -0.05 -0.55 8.40 8.29 2gk9B1 ALA 78 HA -0.02 0.11 0.72 -0.75 4.34 4.39 2gk9B1 ALA 78 HB3 -0.06 -0.03 0.26 -0.04 1.41 1.54 2gk9B1 SER 79 H -0.02 0.33 0.32 -0.55 8.46 8.55 2gk9B1 SER 79 HA -0.05 0.09 0.55 -0.75 4.49 4.33 2gk9B1 SER 79 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 2gk9B1 SER 79 HB3 -0.00 0.13 -0.48 -0.04 3.93 3.54 2gk9B1 SER 80 H -0.11 0.20 0.07 -0.55 8.46 8.08 2gk9B1 SER 80 HA 0.00 0.07 0.59 -0.75 4.49 4.40 2gk9B1 SER 80 HB2 0.02 0.16 0.06 -0.04 3.95 4.15 2gk9B1 SER 80 HB3 0.02 -0.04 0.02 -0.04 3.93 3.90 2gk9B1 LYS 81 H 0.01 0.20 0.20 -0.55 8.42 8.27 2gk9B1 LYS 81 HA 0.01 0.55 1.42 -0.75 4.32 5.55 2gk9B1 LYS 81 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 2gk9B1 LYS 81 HB3 -0.01 0.01 0.10 -0.04 1.79 1.85 2gk9B1 LYS 81 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.27 2gk9B1 LYS 81 HG3 -0.03 -0.17 -0.24 -0.04 1.46 0.98 2gk9B1 LYS 81 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2gk9B1 LYS 81 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.60 2gk9B1 LYS 81 HE2 -0.00 0.00 -0.06 -0.04 2.99 2.89 2gk9B1 LYS 81 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2gk9B1 ILE 82 H 0.10 0.48 0.39 -0.55 8.25 8.67 2gk9B1 ILE 82 HA 0.04 0.18 0.99 -0.75 4.18 4.64 2gk9B1 ILE 82 HB 0.24 -0.06 0.08 -0.04 1.89 2.11 2gk9B1 ILE 82 HG12 0.14 -0.02 -0.29 -0.04 1.49 1.28 2gk9B1 ILE 82 HG13 -0.40 -0.00 -0.13 -0.04 1.21 0.64 2gk9B1 ILE 82 HG23 0.12 0.02 -0.10 -0.04 0.93 0.93 2gk9B1 ILE 82 HD13 0.10 0.11 -0.24 -0.04 0.88 0.81 2gk9B1 LYS 83 H -0.02 0.22 0.15 -0.55 8.42 8.21 2gk9B1 LYS 83 HA -0.18 0.24 1.06 -0.75 4.32 4.69 2gk9B1 LYS 83 HB2 -0.04 -0.04 -0.01 -0.04 1.87 1.74 2gk9B1 LYS 83 HB3 -0.05 0.00 0.10 -0.04 1.79 1.80 2gk9B1 LYS 83 HG2 -0.11 0.04 -0.11 -0.04 1.46 1.24 2gk9B1 LYS 83 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.35 2gk9B1 LYS 83 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.58 2gk9B1 LYS 83 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.50 2gk9B1 LYS 83 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2gk9B1 LYS 83 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 2gk9B1 VAL 84 H -0.45 0.49 0.26 -0.55 8.24 8.00 2gk9B1 VAL 84 HA -0.21 0.16 0.97 -0.75 4.13 4.30 2gk9B1 VAL 84 HB -1.15 -0.03 0.02 -0.04 2.12 0.92 2gk9B1 VAL 84 HG13 -0.16 -0.00 -0.16 -0.04 0.97 0.61 2gk9B1 VAL 84 HG23 -0.40 0.02 -0.35 -0.04 0.95 0.17 2gk9B1 ASN 85 H -0.15 0.21 0.10 -0.55 8.53 8.13 2gk9B1 ASN 85 HA -0.52 0.44 1.11 -0.75 4.76 5.03 2gk9B1 ASN 85 HB2 -0.11 -0.03 0.16 -0.04 2.88 2.86 2gk9B1 ASN 85 HB3 -0.30 0.04 0.04 -0.04 2.79 2.52 2gk9B1 ASN 85 HD21 -0.01 -0.01 -0.09 -0.04 7.03 6.88 2gk9B1 ASN 85 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.65 2gk9B1 ASN 86 H -0.23 0.61 0.26 -0.55 8.53 8.63 2gk9B1 ASN 86 HA 0.07 0.10 0.77 -0.75 4.76 4.95 2gk9B1 ASN 86 HB2 0.01 0.08 0.21 -0.04 2.88 3.13 2gk9B1 ASN 86 HB3 0.14 -0.17 -0.00 -0.04 2.79 2.72 2gk9B1 ASN 86 HD21 0.10 0.02 -0.09 -0.04 7.03 7.02 2gk9B1 ASN 86 HD22 0.00 -0.08 -0.33 -0.04 7.74 7.28 2gk9B1 HIS 87 H 0.15 0.22 0.12 -0.55 8.41 8.36 2gk9B1 HIS 87 HA 0.05 0.17 0.96 -0.75 4.63 5.06 2gk9B1 HIS 87 HB2 0.01 0.03 0.02 -0.04 3.26 3.29 2gk9B1 HIS 87 HB3 0.01 0.01 0.21 -0.04 3.20 3.39 2gk9B1 HIS 87 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2gk9B1 HIS 87 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2gk9B1 LEU 88 H -0.03 0.16 -0.03 -0.55 8.37 7.93 2gk9B1 LEU 88 HA -0.05 0.03 0.26 -0.75 4.35 3.84 2gk9B1 LEU 88 HB2 0.02 0.38 -0.06 -0.04 1.64 1.94 2gk9B1 LEU 88 HB3 -0.01 0.00 0.20 -0.04 1.64 1.79 2gk9B1 LEU 88 HG -0.76 -0.10 -0.26 -0.04 1.64 0.48 2gk9B1 LEU 88 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 2gk9B1 LEU 88 HD23 -0.12 0.00 0.00 -0.04 0.89 0.73 2gk9B1 PHE 89 H 0.17 -0.02 -0.09 -0.55 8.34 7.84 2gk9B1 PHE 89 HA 0.01 0.24 0.61 -0.75 4.62 4.72 2gk9B1 PHE 89 HB2 0.03 0.02 -0.20 -0.04 3.15 2.97 2gk9B1 PHE 89 HB3 0.05 -0.19 0.11 -0.04 3.06 2.99 2gk9B1 PHE 89 HD2 0.02 0.01 -0.07 -0.04 7.28 7.21 2gk9B1 PHE 89 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 2gk9B1 PHE 89 HZ 0.04 0.01 -0.04 -0.04 7.32 7.29 2gk9B1 HIS 90 H 0.09 0.04 0.09 -0.55 8.41 8.09 2gk9B1 HIS 90 HA -0.13 0.20 0.64 -0.75 4.63 4.59 2gk9B1 HIS 90 HB2 -0.60 0.02 0.03 -0.04 3.26 2.67 2gk9B1 HIS 90 HB3 -0.21 0.11 -0.03 -0.04 3.20 3.03 2gk9B1 HIS 90 HD2 -0.29 0.08 -0.01 -0.04 6.97 6.70 2gk9B1 HIS 90 HE1 -0.08 0.15 0.18 -0.04 7.75 7.96 2gk9B1 ARG 91 H 0.79 -0.06 0.20 -0.55 8.46 8.83 2gk9B1 ARG 91 HA 0.08 0.16 0.36 -0.75 4.34 4.18 2gk9B1 ARG 91 HB2 0.04 0.01 -0.09 -0.04 1.90 1.81 2gk9B1 ARG 91 HB3 0.06 0.02 -0.05 -0.04 1.80 1.79 2gk9B1 ARG 91 HG2 0.02 0.00 -0.02 -0.04 1.67 1.63 2gk9B1 ARG 91 HG3 0.03 -0.01 0.12 -0.04 1.67 1.77 2gk9B1 ARG 91 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2gk9B1 ARG 91 HD3 0.02 0.06 -0.03 -0.04 3.22 3.22 2gk9B1 GLU 92 H 0.69 0.01 0.19 -0.55 8.60 8.95 2gk9B1 GLU 92 HA 0.07 0.09 -0.16 -0.75 4.29 3.54 2gk9B1 GLU 92 HB2 0.09 0.06 0.07 -0.04 2.09 2.26 2gk9B1 GLU 92 HB3 0.46 -0.08 0.17 -0.04 1.99 2.49 2gk9B1 GLU 92 HG2 0.17 -0.05 -0.05 -0.04 2.34 2.37 2gk9B1 GLU 92 HG3 0.03 0.10 -0.59 -0.04 2.34 1.85 2gk9B1 ASN 93 H -0.28 -0.21 0.12 -0.55 8.53 7.61 2gk9B1 ASN 93 HA -0.10 0.22 0.82 -0.75 4.76 4.94 2gk9B1 ASN 93 HB2 -0.08 0.09 0.05 -0.04 2.88 2.90 2gk9B1 ASN 93 HB3 -0.09 -0.10 -0.20 -0.04 2.79 2.36 2gk9B1 ASN 93 HD21 -0.13 0.02 -0.14 -0.04 7.03 6.74 2gk9B1 ASN 93 HD22 -0.16 -0.07 -0.09 -0.04 7.74 7.37 2gk9B1 LEU 94 H -0.38 -0.07 -0.07 -0.55 8.37 7.30 2gk9B1 LEU 94 HA -0.40 0.23 0.87 -0.75 4.35 4.30 2gk9B1 LEU 94 HB2 -0.51 -0.14 -0.05 -0.04 1.64 0.89 2gk9B1 LEU 94 HB3 -0.50 0.09 -0.09 -0.04 1.64 1.10 2gk9B1 LEU 94 HG -0.72 -0.03 -0.09 -0.04 1.64 0.76 2gk9B1 LEU 94 HD13 -1.87 0.00 -0.03 -0.04 0.93 -1.01 2gk9B1 LEU 94 HD23 -0.34 0.07 -0.19 -0.04 0.89 0.39 2gk9B1 PRO 95 HA -0.03 0.09 0.34 -0.51 4.44 4.34 2gk9B1 PRO 95 HB2 0.10 -0.00 -0.19 -0.04 2.28 2.15 2gk9B1 PRO 95 HB3 0.03 0.01 0.10 -0.04 2.02 2.13 2gk9B1 PRO 95 HG2 -0.05 0.03 0.00 -0.04 2.03 1.97 2gk9B1 PRO 95 HG3 -0.06 0.07 0.01 -0.04 2.03 2.00 2gk9B1 PRO 95 HD2 -0.45 0.07 0.12 -0.04 3.68 3.38 2gk9B1 PRO 95 HD3 -0.23 0.27 0.09 -0.04 3.65 3.73 2gk9B1 SER 96 H 0.09 0.14 0.18 -0.55 8.46 8.32 2gk9B1 SER 96 HA 0.02 0.06 0.57 -0.75 4.49 4.39 2gk9B1 SER 96 HB2 0.12 0.14 0.19 -0.04 3.95 4.36 2gk9B1 SER 96 HB3 0.10 0.02 0.16 -0.04 3.93 4.16 2gk9B1 HIS 97 H 0.21 0.03 -0.21 -0.55 8.41 7.90 2gk9B1 HIS 97 HA -0.06 0.47 1.07 -0.75 4.63 5.35 2gk9B1 HIS 97 HB2 0.01 -0.11 0.19 -0.04 3.26 3.31 2gk9B1 HIS 97 HB3 -0.02 0.01 0.08 -0.04 3.20 3.23 2gk9B1 HIS 97 HD2 -0.01 -0.01 0.00 -0.04 6.97 6.91 2gk9B1 HIS 97 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 2gk9B1 PHE 98 H -0.34 0.44 0.24 -0.55 8.34 8.13 2gk9B1 PHE 98 HA -0.03 0.12 0.95 -0.75 4.62 4.91 2gk9B1 PHE 98 HB2 -0.08 0.01 0.27 -0.04 3.15 3.30 2gk9B1 PHE 98 HB3 -0.11 -0.06 -0.11 -0.04 3.06 2.74 2gk9B1 PHE 98 HD2 -0.21 0.11 -0.13 -0.04 7.28 7.01 2gk9B1 PHE 98 HE2 -1.12 0.00 -0.13 -0.04 7.38 6.10 2gk9B1 PHE 98 HZ -1.99 -0.01 -0.11 -0.04 7.32 5.17 2gk9B1 LYS 99 H 0.26 0.31 0.46 -0.55 8.42 8.89 2gk9B1 LYS 99 HA -0.14 0.36 1.09 -0.75 4.32 4.88 2gk9B1 LYS 99 HB2 0.04 -0.11 0.10 -0.04 1.87 1.85 2gk9B1 LYS 99 HB3 0.02 -0.01 0.14 -0.04 1.79 1.90 2gk9B1 LYS 99 HG2 -0.06 0.03 0.05 -0.04 1.46 1.44 2gk9B1 LYS 99 HG3 -0.04 -0.02 -0.44 -0.04 1.46 0.92 2gk9B1 LYS 99 HD2 -0.01 -0.04 -0.12 -0.04 1.69 1.48 2gk9B1 LYS 99 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.54 2gk9B1 LYS 99 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 2gk9B1 LYS 99 HE3 -0.01 0.01 -0.20 -0.04 2.99 2.75 2gk9B1 PHE 100 H 0.14 0.24 0.39 -0.55 8.34 8.57 2gk9B1 PHE 100 HA 0.15 0.15 0.56 -0.75 4.62 4.73 2gk9B1 PHE 100 HB2 0.43 0.10 -0.13 -0.04 3.15 3.51 2gk9B1 PHE 100 HB3 0.19 -0.04 0.05 -0.04 3.06 3.22 2gk9B1 PHE 100 HD2 0.18 0.08 -0.02 -0.04 7.28 7.48 2gk9B1 PHE 100 HE2 0.16 0.09 -0.09 -0.04 7.38 7.50 2gk9B1 PHE 100 HZ -0.18 0.09 -0.08 -0.04 7.32 7.11 2gk9B1 LYS 101 H -0.72 0.08 0.13 -0.55 8.42 7.36 2gk9B1 LYS 101 HA -0.13 0.70 1.15 -0.75 4.32 5.29 2gk9B1 LYS 101 HB2 -0.15 -0.02 -0.13 -0.04 1.87 1.53 2gk9B1 LYS 101 HB3 -0.29 -0.05 0.18 -0.04 1.79 1.59 2gk9B1 LYS 101 HG2 -0.69 -0.01 -0.30 -0.04 1.46 0.42 2gk9B1 LYS 101 HG3 -0.23 -0.02 -0.14 -0.04 1.46 1.02 2gk9B1 LYS 101 HD2 -0.11 -0.02 -0.09 -0.04 1.69 1.42 2gk9B1 LYS 101 HD3 -0.26 -0.01 -0.10 -0.04 1.68 1.27 2gk9B1 LYS 101 HE2 -0.18 0.04 -0.10 -0.04 2.99 2.71 2gk9B1 LYS 101 HE3 -0.10 -0.04 -0.12 -0.04 2.99 2.70 2gk9B1 GLU 102 H -0.05 0.36 0.19 -0.55 8.60 8.55 2gk9B1 GLU 102 HA -0.20 0.08 0.84 -0.75 4.29 4.25 2gk9B1 GLU 102 HB2 0.23 -0.05 0.03 -0.04 2.09 2.26 2gk9B1 GLU 102 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 2gk9B1 GLU 102 HG2 -0.31 0.17 -0.16 -0.04 2.34 2.00 2gk9B1 GLU 102 HG3 0.06 -0.03 -0.08 -0.04 2.34 2.25 2gk9B1 TYR 103 H -0.11 0.72 0.47 -0.55 8.29 8.82 2gk9B1 TYR 103 HA -0.01 0.00 0.58 -0.75 4.56 4.39 2gk9B1 TYR 103 HB2 -0.04 0.24 0.19 -0.04 3.06 3.41 2gk9B1 TYR 103 HB3 0.10 -0.02 -0.04 -0.04 2.98 2.98 2gk9B1 TYR 103 HD2 0.04 0.04 -0.43 -0.04 7.15 6.76 2gk9B1 TYR 103 HE2 0.19 0.11 -0.21 -0.04 6.85 6.90 2gk9B1 CYS 104 H 0.05 0.27 -0.01 -0.55 8.50 8.27 2gk9B1 CYS 104 HA -0.05 0.03 0.29 -0.75 4.58 4.10 2gk9B1 CYS 104 HB2 -0.10 0.06 -0.02 -0.04 2.97 2.87 2gk9B1 CYS 104 HB3 -0.27 -0.08 0.05 -0.04 2.97 2.63 2gk9B1 PRO 105 HA 0.06 0.09 0.22 -0.51 4.44 4.30 2gk9B1 PRO 105 HB2 -0.00 0.02 -0.03 -0.04 2.28 2.23 2gk9B1 PRO 105 HB3 0.03 0.04 -0.02 -0.04 2.02 2.03 2gk9B1 PRO 105 HG2 0.01 0.07 -0.04 -0.04 2.03 2.02 2gk9B1 PRO 105 HG3 0.02 0.04 -0.12 -0.04 2.03 1.93 2gk9B1 PRO 105 HD2 -0.02 0.03 0.05 -0.04 3.68 3.70 2gk9B1 PRO 105 HD3 0.00 0.23 -0.22 -0.04 3.65 3.63 2gk9B1 GLN 106 H -0.08 0.07 -0.29 -0.55 8.47 7.62 2gk9B1 GLN 106 HA -0.08 0.13 0.32 -0.75 4.36 3.98 2gk9B1 GLN 106 HB2 -0.20 -0.09 0.09 -0.04 2.15 1.91 2gk9B1 GLN 106 HB3 -0.16 0.06 -0.02 -0.04 2.02 1.86 2gk9B1 GLN 106 HG2 -0.07 -0.05 0.04 -0.04 2.40 2.28 2gk9B1 GLN 106 HG3 -0.09 -0.02 0.04 -0.04 2.39 2.28 2gk9B1 GLN 106 HE21 -0.04 0.13 -0.02 -0.04 6.97 7.00 2gk9B1 GLN 106 HE22 -0.05 -0.06 0.01 -0.04 7.69 7.55 2gk9B1 VAL 107 H -0.35 0.11 -0.14 -0.55 8.24 7.31 2gk9B1 VAL 107 HA -0.52 0.04 0.24 -0.75 4.13 3.14 2gk9B1 VAL 107 HB -0.73 0.09 0.05 -0.04 2.12 1.49 2gk9B1 VAL 107 HG13 -0.77 0.02 -0.24 -0.04 0.97 -0.07 2gk9B1 VAL 107 HG23 -1.20 -0.02 -0.07 -0.04 0.95 -0.38 2gk9B1 PHE 108 H -0.13 0.40 -0.33 -0.55 8.34 7.73 2gk9B1 PHE 108 HA -0.06 0.03 0.26 -0.75 4.62 4.10 2gk9B1 PHE 108 HB2 -0.10 0.08 0.00 -0.04 3.15 3.09 2gk9B1 PHE 108 HB3 -0.07 0.17 -0.09 -0.04 3.06 3.03 2gk9B1 PHE 108 HD2 -0.01 0.21 -0.17 -0.04 7.28 7.27 2gk9B1 PHE 108 HE2 0.04 0.02 -0.23 -0.04 7.38 7.17 2gk9B1 PHE 108 HZ -0.04 -0.05 -0.18 -0.04 7.32 7.02 2gk9B1 ARG 109 H 0.01 0.42 -0.15 -0.55 8.46 8.19 2gk9B1 ARG 109 HA -0.00 -0.00 0.51 -0.75 4.34 4.09 2gk9B1 ARG 109 HB2 -0.00 0.06 0.15 -0.04 1.90 2.06 2gk9B1 ARG 109 HB3 -0.04 0.11 0.15 -0.04 1.80 1.98 2gk9B1 ARG 109 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.51 2gk9B1 ARG 109 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.60 2gk9B1 ARG 109 HD2 -0.02 0.02 0.02 -0.04 3.22 3.19 2gk9B1 ARG 109 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2gk9B1 ASN 110 H -0.08 0.34 -0.18 -0.55 8.53 8.07 2gk9B1 ASN 110 HA -0.04 0.04 0.55 -0.75 4.76 4.55 2gk9B1 ASN 110 HB2 -0.04 0.00 0.05 -0.04 2.88 2.85 2gk9B1 ASN 110 HB3 -0.08 0.14 0.16 -0.04 2.79 2.97 2gk9B1 ASN 110 HD21 0.04 -0.01 -0.16 -0.04 7.03 6.86 2gk9B1 ASN 110 HD22 0.09 0.06 -0.25 -0.04 7.74 7.59 2gk9B1 LEU 111 H -0.10 0.72 0.13 -0.55 8.37 8.57 2gk9B1 LEU 111 HA -0.23 -0.01 0.35 -0.75 4.35 3.71 2gk9B1 LEU 111 HB2 0.03 -0.08 0.18 -0.04 1.64 1.72 2gk9B1 LEU 111 HB3 0.08 0.14 0.00 -0.04 1.64 1.82 2gk9B1 LEU 111 HG 0.01 -0.03 0.01 -0.04 1.64 1.60 2gk9B1 LEU 111 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 2gk9B1 LEU 111 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2gk9B1 ARG 112 H -0.01 0.86 -0.11 -0.55 8.46 8.64 2gk9B1 ARG 112 HA 0.07 -0.03 0.41 -0.75 4.34 4.03 2gk9B1 ARG 112 HB2 -0.03 0.11 0.18 -0.04 1.90 2.12 2gk9B1 ARG 112 HB3 -0.02 -0.04 -0.00 -0.04 1.80 1.70 2gk9B1 ARG 112 HG2 -0.02 -0.10 0.11 -0.04 1.67 1.62 2gk9B1 ARG 112 HG3 -0.07 0.20 0.08 -0.04 1.67 1.84 2gk9B1 ARG 112 HD2 -0.27 -0.09 -0.10 -0.04 3.22 2.71 2gk9B1 ARG 112 HD3 -0.98 -0.00 -0.04 -0.04 3.22 2.15 2gk9B1 ASP 113 H -0.05 0.42 -0.13 -0.55 8.40 8.10 2gk9B1 ASP 113 HA -0.01 -0.07 0.40 -0.75 4.63 4.20 2gk9B1 ASP 113 HB2 -0.03 0.13 0.29 -0.04 2.71 3.05 2gk9B1 ASP 113 HB3 -0.05 0.11 0.19 -0.04 2.70 2.90 2gk9B1 ARG 114 H -0.18 0.54 -0.47 -0.55 8.46 7.81 2gk9B1 ARG 114 HA -0.05 0.02 0.43 -0.75 4.34 3.99 2gk9B1 ARG 114 HB2 -0.29 0.12 0.05 -0.04 1.90 1.73 2gk9B1 ARG 114 HB3 -0.23 -0.03 -0.09 -0.04 1.80 1.41 2gk9B1 ARG 114 HG2 -0.11 -0.02 -0.09 -0.04 1.67 1.41 2gk9B1 ARG 114 HG3 -0.07 -0.02 -0.04 -0.04 1.67 1.49 2gk9B1 ARG 114 HD2 -0.08 0.01 -0.13 -0.04 3.22 2.98 2gk9B1 ARG 114 HD3 -0.11 -0.02 -0.19 -0.04 3.22 2.87 2gk9B1 PHE 115 H -0.04 0.50 -0.05 -0.55 8.34 8.20 2gk9B1 PHE 115 HA 0.02 0.20 0.64 -0.75 4.62 4.72 2gk9B1 PHE 115 HB2 0.04 0.05 0.11 -0.04 3.15 3.30 2gk9B1 PHE 115 HB3 0.04 -0.07 0.06 -0.04 3.06 3.05 2gk9B1 PHE 115 HD2 0.05 0.09 -0.11 -0.04 7.28 7.27 2gk9B1 PHE 115 HE2 0.10 -0.09 -0.12 -0.04 7.38 7.22 2gk9B1 PHE 115 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 2gk9B1 GLY 116 H 0.09 0.23 -0.28 -0.55 8.43 7.92 2gk9B1 GLY 116 HA2 0.06 -0.01 0.24 -0.51 4.01 3.79 2gk9B1 GLY 116 HA3 0.08 0.14 0.80 -0.51 4.01 4.52 2gk9B1 ILE 117 H 0.07 0.38 0.00 -0.55 8.25 8.16 2gk9B1 ILE 117 HA 0.08 0.10 0.78 -0.75 4.18 4.38 2gk9B1 ILE 117 HB 0.10 0.02 0.00 -0.04 1.89 1.97 2gk9B1 ILE 117 HG12 0.11 0.05 -0.20 -0.04 1.49 1.41 2gk9B1 ILE 117 HG13 0.15 0.01 -0.71 -0.04 1.21 0.62 2gk9B1 ILE 117 HG23 0.17 -0.03 -0.23 -0.04 0.93 0.79 2gk9B1 ILE 117 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 2gk9B1 ASP 118 H 0.06 0.17 0.06 -0.55 8.40 8.14 2gk9B1 ASP 118 HA 0.04 0.28 0.92 -0.75 4.63 5.10 2gk9B1 ASP 118 HB2 0.03 0.12 0.02 -0.04 2.71 2.83 2gk9B1 ASP 118 HB3 0.04 -0.05 0.08 -0.04 2.70 2.73 2gk9B1 ASP 119 H 0.04 0.28 0.15 -0.55 8.40 8.32 2gk9B1 ASP 119 HA 0.15 0.10 0.21 -0.75 4.63 4.33 2gk9B1 ASP 119 HB2 0.04 -0.04 0.16 -0.04 2.71 2.83 2gk9B1 ASP 119 HB3 0.07 0.06 0.01 -0.04 2.70 2.80 2gk9B1 GLN 120 H 0.04 0.15 -0.07 -0.55 8.47 8.04 2gk9B1 GLN 120 HA 0.03 0.08 0.31 -0.75 4.36 4.03 2gk9B1 GLN 120 HB2 0.02 -0.02 0.07 -0.04 2.15 2.17 2gk9B1 GLN 120 HB3 0.01 0.04 -0.06 -0.04 2.02 1.97 2gk9B1 GLN 120 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 2gk9B1 GLN 120 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 2gk9B1 GLN 120 HE21 -0.03 0.00 -0.04 -0.04 6.97 6.86 2gk9B1 GLN 120 HE22 -0.02 0.07 -0.04 -0.04 7.69 7.65 2gk9B1 ASP 121 H 0.06 0.18 -0.44 -0.55 8.40 7.65 2gk9B1 ASP 121 HA 0.03 0.06 0.62 -0.75 4.63 4.58 2gk9B1 ASP 121 HB2 0.05 0.02 0.15 -0.04 2.71 2.89 2gk9B1 ASP 121 HB3 0.05 0.03 -0.05 -0.04 2.70 2.69 2gk9B1 TYR 122 H 0.19 0.66 0.01 -0.55 8.29 8.60 2gk9B1 TYR 122 HA 0.03 0.00 0.36 -0.75 4.56 4.19 2gk9B1 TYR 122 HB2 0.06 -0.02 -0.15 -0.04 3.06 2.91 2gk9B1 TYR 122 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 2gk9B1 TYR 122 HD2 0.06 0.00 -0.16 -0.04 7.15 7.01 2gk9B1 TYR 122 HE2 0.13 -0.04 -0.18 -0.04 6.85 6.71 2gk9B1 LEU 123 H 0.09 0.81 -0.30 -0.55 8.37 8.43 2gk9B1 LEU 123 HA -0.12 0.01 0.23 -0.75 4.35 3.71 2gk9B1 LEU 123 HB2 0.02 0.00 -0.03 -0.04 1.64 1.59 2gk9B1 LEU 123 HB3 -0.00 0.15 0.14 -0.04 1.64 1.89 2gk9B1 LEU 123 HG -0.07 -0.06 -0.31 -0.04 1.64 1.16 2gk9B1 LEU 123 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 2gk9B1 LEU 123 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.76 2gk9B1 VAL 124 H -0.01 0.51 0.00 -0.55 8.24 8.19 2gk9B1 VAL 124 HA -0.03 -0.05 0.28 -0.75 4.13 3.58 2gk9B1 VAL 124 HB 0.00 -0.02 0.11 -0.04 2.12 2.18 2gk9B1 VAL 124 HG13 0.02 0.17 0.19 -0.04 0.97 1.31 2gk9B1 VAL 124 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 2gk9B1 SER 125 H -0.02 0.45 -0.72 -0.55 8.46 7.62 2gk9B1 SER 125 HA 0.10 -0.01 0.29 -0.75 4.49 4.11 2gk9B1 SER 125 HB2 -0.03 0.23 0.05 -0.04 3.95 4.15 2gk9B1 SER 125 HB3 -0.13 0.10 -0.02 -0.04 3.93 3.84 2gk9B1 LEU 126 H -0.10 0.57 -0.24 -0.55 8.37 8.05 2gk9B1 LEU 126 HA 0.12 0.13 0.64 -0.75 4.35 4.48 2gk9B1 LEU 126 HB2 0.01 -0.04 0.11 -0.04 1.64 1.68 2gk9B1 LEU 126 HB3 -0.08 -0.04 -0.29 -0.04 1.64 1.20 2gk9B1 LEU 126 HG -0.22 -0.04 -0.08 -0.04 1.64 1.26 2gk9B1 LEU 126 HD13 -0.12 -0.03 -0.16 -0.04 0.93 0.58 2gk9B1 LEU 126 HD23 -0.52 0.07 -0.11 -0.04 0.89 0.30 2gk9B1 THR 127 H -0.07 0.16 0.04 -0.55 8.28 7.86 2gk9B1 THR 127 HA -0.11 0.15 0.60 -0.75 4.39 4.28 2gk9B1 THR 127 HB -0.12 -0.04 0.06 -0.04 4.32 4.18 2gk9B1 THR 127 HG23 -0.20 -0.03 -0.12 -0.04 1.22 0.82 2gk9B1 ARG 128 H -0.14 0.21 0.10 -0.55 8.46 8.08 2gk9B1 ARG 128 HA -0.14 0.16 0.77 -0.75 4.34 4.38 2gk9B1 ARG 128 HB2 -0.08 -0.12 0.11 -0.04 1.90 1.78 2gk9B1 ARG 128 HB3 -0.19 0.19 0.09 -0.04 1.80 1.86 2gk9B1 ARG 128 HG2 -0.12 -0.00 0.16 -0.04 1.67 1.68 2gk9B1 ARG 128 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.56 2gk9B1 ARG 128 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.10 2gk9B1 ARG 128 HD3 -0.08 0.06 -0.06 -0.04 3.22 3.10 2gk9B1 ASN 129 H -0.39 0.06 -0.21 -0.55 8.53 7.45 2gk9B1 ASN 129 HA -0.26 0.10 0.34 -0.75 4.76 4.18 2gk9B1 ASN 129 HB2 -1.83 -0.08 -0.16 -0.04 2.88 0.76 2gk9B1 ASN 129 HB3 -0.52 0.07 -0.04 -0.04 2.79 2.26 2gk9B1 ASN 129 HD21 -0.09 -0.06 0.03 -0.04 7.03 6.86 2gk9B1 ASN 129 HD22 -0.12 0.03 0.02 -0.04 7.74 7.63 2gk9B1 PRO 130 HA -0.01 0.05 0.14 -0.51 4.44 4.11 2gk9B1 PRO 130 HB2 -0.00 0.07 -0.05 -0.04 2.28 2.25 2gk9B1 PRO 130 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2gk9B1 PRO 130 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 2gk9B1 PRO 130 HG3 -0.04 0.02 0.02 -0.04 2.03 1.99 2gk9B1 PRO 130 HD2 -0.08 0.11 0.09 -0.04 3.68 3.75 2gk9B1 PRO 130 HD3 -0.11 0.12 0.05 -0.04 3.65 3.67 2gk9B1 PRO 131 HA 0.09 -0.03 0.55 -0.51 4.44 4.54 2gk9B1 PRO 131 HB2 0.04 0.10 -0.23 -0.04 2.28 2.15 2gk9B1 PRO 131 HB3 0.07 -0.03 -0.02 -0.04 2.02 2.01 2gk9B1 PRO 131 HG2 0.04 0.01 -0.02 -0.04 2.03 2.02 2gk9B1 PRO 131 HG3 0.09 0.01 0.00 -0.04 2.03 2.10 2gk9B1 PRO 131 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 2gk9B1 PRO 131 HD3 0.07 0.15 0.11 -0.04 3.65 3.93 2gk9B1 SER 132 H 0.04 0.58 0.10 -0.55 8.46 8.64 2gk9B1 SER 132 HA 0.03 0.08 0.81 -0.75 4.49 4.65 2gk9B1 SER 132 HB2 0.02 -0.01 -0.07 -0.04 3.95 3.85 2gk9B1 SER 132 HB3 0.03 -0.05 0.08 -0.04 3.93 3.95 2gk9B1 GLU 133 H 0.02 0.10 0.13 -0.55 8.60 8.31 2gk9B1 GLU 133 HA 0.03 0.12 0.47 -0.75 4.29 4.16 2gk9B1 GLU 133 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2gk9B1 GLU 133 HB3 0.02 -0.04 0.10 -0.04 1.99 2.04 2gk9B1 GLU 133 HG2 0.04 0.07 -0.09 -0.04 2.34 2.32 2gk9B1 GLU 133 HG3 0.03 -0.00 0.00 -0.04 2.34 2.32 2gk9B1 SER 134 H 0.07 0.34 0.03 -0.55 8.46 8.36 2gk9B1 SER 134 HA 0.06 0.14 0.73 -0.75 4.49 4.66 2gk9B1 SER 134 HB2 0.02 -0.02 -0.23 -0.04 3.95 3.68 2gk9B1 SER 134 HB3 0.10 -0.03 -0.13 -0.04 3.93 3.83 2gk9B1 GLU 135 H 0.08 0.12 0.03 -0.55 8.60 8.28 2gk9B1 GLU 135 HA 0.06 0.28 0.86 -0.75 4.29 4.74 2gk9B1 GLU 135 HB2 0.03 0.01 -0.11 -0.04 2.09 1.98 2gk9B1 GLU 135 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 2gk9B1 GLU 135 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 2gk9B1 GLU 135 HG3 -0.01 0.07 0.13 -0.04 2.34 2.49 2gk9B1 ARG 140 HA -0.01 -0.06 0.30 -0.75 4.34 3.81 2gk9B1 ARG 140 HB2 -0.09 -0.02 0.16 -0.04 1.90 1.92 2gk9B1 ARG 140 HB3 -0.04 0.00 0.28 -0.04 1.80 2.00 2gk9B1 ARG 140 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 2gk9B1 ARG 140 HG3 -0.01 -0.10 0.07 -0.04 1.67 1.59 2gk9B1 ARG 140 HD2 -0.01 0.05 0.13 -0.04 3.22 3.35 2gk9B1 ARG 140 HD3 -0.02 -0.02 0.06 -0.04 3.22 3.20 2gk9B1 PHE 141 H 0.11 0.23 0.10 -0.55 8.34 8.23 2gk9B1 PHE 141 HA -0.01 0.12 0.72 -0.75 4.62 4.70 2gk9B1 PHE 141 HB2 -0.01 0.16 -0.53 -0.04 3.15 2.72 2gk9B1 PHE 141 HB3 -0.02 -0.16 -0.14 -0.04 3.06 2.70 2gk9B1 PHE 141 HD2 -0.02 0.08 0.05 -0.04 7.28 7.34 2gk9B1 PHE 141 HE2 -0.04 -0.03 -0.04 -0.04 7.38 7.23 2gk9B1 PHE 141 HZ -0.04 -0.00 -0.04 -0.04 7.32 7.20 2gk9B1 LEU 142 H -0.03 0.09 -0.12 -0.55 8.37 7.77 2gk9B1 LEU 142 HA 0.03 0.16 0.54 -0.75 4.35 4.33 2gk9B1 LEU 142 HB2 0.02 0.16 -0.05 -0.04 1.64 1.72 2gk9B1 LEU 142 HB3 0.02 -0.04 0.01 -0.04 1.64 1.59 2gk9B1 LEU 142 HG 0.03 0.13 -0.09 -0.04 1.64 1.67 2gk9B1 LEU 142 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.78 2gk9B1 LEU 142 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 2gk9B1 ILE 143 H -0.04 0.15 0.07 -0.55 8.25 7.89 2gk9B1 ILE 143 HA -0.13 0.04 0.72 -0.75 4.18 4.05 2gk9B1 ILE 143 HB -0.04 0.01 0.08 -0.04 1.89 1.90 2gk9B1 ILE 143 HG12 -0.15 0.04 -0.09 -0.04 1.49 1.24 2gk9B1 ILE 143 HG13 -0.21 -0.11 -0.05 -0.04 1.21 0.81 2gk9B1 ILE 143 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.72 2gk9B1 ILE 143 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 2gk9B1 SER 144 H -0.05 0.96 0.47 -0.55 8.46 9.29 2gk9B1 SER 144 HA 0.04 0.05 0.44 -0.75 4.49 4.26 2gk9B1 SER 144 HB2 -0.02 0.24 0.21 -0.04 3.95 4.34 2gk9B1 SER 144 HB3 -0.04 0.30 0.31 -0.04 3.93 4.47 2gk9B1 TYR 145 H 0.23 0.29 0.23 -0.55 8.29 8.50 2gk9B1 TYR 145 HA -0.01 0.07 0.53 -0.75 4.56 4.39 2gk9B1 TYR 145 HB2 -0.01 -0.06 0.07 -0.04 3.06 3.01 2gk9B1 TYR 145 HB3 -0.02 0.48 0.09 -0.04 2.98 3.49 2gk9B1 TYR 145 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.11 2gk9B1 TYR 145 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.79 2gk9B1 ASP 146 H -0.47 0.11 -0.20 -0.55 8.40 7.29 2gk9B1 ASP 146 HA -0.50 0.17 0.56 -0.75 4.63 4.11 2gk9B1 ASP 146 HB2 -0.49 0.07 0.15 -0.04 2.71 2.41 2gk9B1 ASP 146 HB3 -0.31 -0.05 0.05 -0.04 2.70 2.35 2gk9B1 ARG 147 H -0.12 0.69 -0.63 -0.55 8.46 7.84 2gk9B1 ARG 147 HA -0.06 0.03 0.17 -0.75 4.34 3.73 2gk9B1 ARG 147 HB2 0.00 0.15 -0.23 -0.04 1.90 1.78 2gk9B1 ARG 147 HB3 0.01 -0.08 0.22 -0.04 1.80 1.91 2gk9B1 ARG 147 HG2 -0.02 -0.10 -0.01 -0.04 1.67 1.50 2gk9B1 ARG 147 HG3 -0.02 0.06 -0.07 -0.04 1.67 1.59 2gk9B1 ARG 147 HD2 -0.01 -0.10 -0.01 -0.04 3.22 3.06 2gk9B1 ARG 147 HD3 -0.01 0.20 0.04 -0.04 3.22 3.41 2gk9B1 THR 148 H -0.12 -0.16 -0.39 -0.55 8.28 7.05 2gk9B1 THR 148 HA -0.08 0.26 0.77 -0.75 4.39 4.58 2gk9B1 THR 148 HB -0.12 -0.00 -0.04 -0.04 4.32 4.12 2gk9B1 THR 148 HG23 -0.36 0.15 -0.08 -0.04 1.22 0.89 2gk9B1 LEU 149 H -0.07 -0.04 0.13 -0.55 8.37 7.83 2gk9B1 LEU 149 HA -0.01 0.23 0.94 -0.75 4.35 4.76 2gk9B1 LEU 149 HB2 -0.02 -0.04 -0.04 -0.04 1.64 1.50 2gk9B1 LEU 149 HB3 0.08 0.04 -0.09 -0.04 1.64 1.63 2gk9B1 LEU 149 HG -0.01 -0.08 -0.22 -0.04 1.64 1.29 2gk9B1 LEU 149 HD13 0.07 0.00 -0.14 -0.04 0.93 0.83 2gk9B1 LEU 149 HD23 0.12 0.07 -0.20 -0.04 0.89 0.84 2gk9B1 VAL 150 H -0.01 0.77 0.24 -0.55 8.24 8.70 2gk9B1 VAL 150 HA -0.11 0.26 1.03 -0.75 4.13 4.56 2gk9B1 VAL 150 HB -0.22 0.02 0.00 -0.04 2.12 1.89 2gk9B1 VAL 150 HG13 -0.71 -0.01 -0.20 -0.04 0.97 0.01 2gk9B1 VAL 150 HG23 -0.23 0.02 -0.33 -0.04 0.95 0.37 2gk9B1 ILE 151 H -0.02 0.49 0.14 -0.55 8.25 8.31 2gk9B1 ILE 151 HA 0.12 0.34 1.13 -0.75 4.18 5.01 2gk9B1 ILE 151 HB 0.03 0.03 0.11 -0.04 1.89 2.03 2gk9B1 ILE 151 HG12 0.44 -0.05 -0.21 -0.04 1.49 1.63 2gk9B1 ILE 151 HG13 0.17 -0.05 -0.48 -0.04 1.21 0.81 2gk9B1 ILE 151 HG23 -0.30 -0.03 -0.28 -0.04 0.93 0.28 2gk9B1 ILE 151 HD13 0.29 0.02 -0.10 -0.04 0.88 1.04 2gk9B1 LYS 152 H 0.15 0.48 0.22 -0.55 8.42 8.72 2gk9B1 LYS 152 HA 0.25 0.15 0.72 -0.75 4.32 4.68 2gk9B1 LYS 152 HB2 0.80 -0.04 0.08 -0.04 1.87 2.67 2gk9B1 LYS 152 HB3 0.30 -0.06 0.12 -0.04 1.79 2.10 2gk9B1 LYS 152 HG2 0.08 0.01 -0.35 -0.04 1.46 1.17 2gk9B1 LYS 152 HG3 -0.00 0.39 0.19 -0.04 1.46 2.01 2gk9B1 LYS 152 HD2 0.24 -0.04 0.01 -0.04 1.69 1.86 2gk9B1 LYS 152 HD3 0.11 -0.10 -0.03 -0.04 1.68 1.62 2gk9B1 LYS 152 HE2 -0.07 -0.13 0.02 -0.04 2.99 2.78 2gk9B1 LYS 152 HE3 -0.18 0.12 0.08 -0.04 2.99 2.96 2gk9B1 GLU 153 H 0.05 0.18 0.09 -0.55 8.60 8.37 2gk9B1 GLU 153 HA 0.02 0.09 0.70 -0.75 4.29 4.35 2gk9B1 GLU 153 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.08 2gk9B1 GLU 153 HB3 0.00 -0.00 0.11 -0.04 1.99 2.06 2gk9B1 GLU 153 HG2 0.03 0.03 -0.06 -0.04 2.34 2.30 2gk9B1 GLU 153 HG3 0.02 0.04 0.11 -0.04 2.34 2.47 2gk9B1 VAL 154 H 0.07 0.58 0.36 -0.55 8.24 8.71 2gk9B1 VAL 154 HA 0.00 0.19 0.79 -0.75 4.13 4.36 2gk9B1 VAL 154 HB -0.04 -0.19 0.14 -0.04 2.12 1.99 2gk9B1 VAL 154 HG13 0.03 0.05 -0.26 -0.04 0.97 0.75 2gk9B1 VAL 154 HG23 0.01 0.00 -0.24 -0.04 0.95 0.69 2gk9B1 SER 155 H -0.05 0.13 0.19 -0.55 8.46 8.18 2gk9B1 SER 155 HA 0.01 0.24 0.78 -0.75 4.49 4.76 2gk9B1 SER 155 HB2 -0.06 -0.03 0.17 -0.04 3.95 3.99 2gk9B1 SER 155 HB3 -0.03 0.14 0.10 -0.04 3.93 4.10 2gk9B1 SER 156 H -0.15 0.24 0.20 -0.55 8.46 8.20 2gk9B1 SER 156 HA -1.17 0.11 0.39 -0.75 4.49 3.07 2gk9B1 SER 156 HB2 -0.24 0.05 0.06 -0.04 3.95 3.77 2gk9B1 SER 156 HB3 -0.23 0.07 0.13 -0.04 3.93 3.86 2gk9B1 GLU 157 H -0.16 0.07 -0.29 -0.55 8.60 7.67 2gk9B1 GLU 157 HA -0.15 0.10 0.46 -0.75 4.29 3.94 2gk9B1 GLU 157 HB2 -0.09 -0.05 0.07 -0.04 2.09 1.98 2gk9B1 GLU 157 HB3 -0.09 0.07 -0.06 -0.04 1.99 1.87 2gk9B1 GLU 157 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 2gk9B1 GLU 157 HG3 -0.08 0.02 0.07 -0.04 2.34 2.31 2gk9B1 ASP 158 H -0.18 0.38 -0.33 -0.55 8.40 7.72 2gk9B1 ASP 158 HA -0.13 0.09 0.56 -0.75 4.63 4.40 2gk9B1 ASP 158 HB2 -0.14 0.23 0.15 -0.04 2.71 2.91 2gk9B1 ASP 158 HB3 -0.11 0.06 -0.03 -0.04 2.70 2.58 2gk9B1 ILE 159 H -0.32 0.27 -0.17 -0.55 8.25 7.49 2gk9B1 ILE 159 HA -0.32 0.08 0.37 -0.75 4.18 3.55 2gk9B1 ILE 159 HB -0.41 0.14 0.17 -0.04 1.89 1.75 2gk9B1 ILE 159 HG12 -0.43 -0.01 -0.03 -0.04 1.49 0.98 2gk9B1 ILE 159 HG13 -0.27 0.01 -0.03 -0.04 1.21 0.88 2gk9B1 ILE 159 HG23 -0.50 0.00 -0.18 -0.04 0.93 0.21 2gk9B1 ILE 159 HD13 -0.30 0.01 -0.09 -0.04 0.88 0.46 2gk9B1 ALA 160 H -0.30 0.31 -0.15 -0.55 8.40 7.71 2gk9B1 ALA 160 HA -0.39 0.03 0.32 -0.75 4.34 3.55 2gk9B1 ALA 160 HB3 -0.16 0.03 0.08 -0.04 1.41 1.33 2gk9B1 ASP 161 H -0.17 0.34 -0.21 -0.55 8.40 7.81 2gk9B1 ASP 161 HA -0.10 0.02 0.47 -0.75 4.63 4.26 2gk9B1 ASP 161 HB2 -0.12 0.15 0.12 -0.04 2.71 2.81 2gk9B1 ASP 161 HB3 -0.09 -0.01 0.04 -0.04 2.70 2.59 2gk9B1 MET 162 H -0.21 0.39 -0.36 -0.55 8.47 7.74 2gk9B1 MET 162 HA -0.17 -0.02 0.32 -0.75 4.52 3.90 2gk9B1 MET 162 HB2 -0.21 0.05 0.22 -0.04 2.15 2.17 2gk9B1 MET 162 HB3 -0.05 0.05 0.17 -0.04 2.03 2.16 2gk9B1 MET 162 HG2 -0.12 -0.02 -0.03 -0.04 2.63 2.41 2gk9B1 MET 162 HG3 -0.10 -0.05 -0.06 -0.04 2.56 2.30 2gk9B1 MET 162 HE3 -1.32 0.00 -0.05 -0.04 2.10 0.69 2gk9B1 HIS 163 H -0.17 0.48 -0.06 -0.55 8.41 8.12 2gk9B1 HIS 163 HA 0.01 -0.02 0.34 -0.75 4.63 4.20 2gk9B1 HIS 163 HB2 -0.02 0.06 0.06 -0.04 3.26 3.33 2gk9B1 HIS 163 HB3 0.03 0.03 0.12 -0.04 3.20 3.33 2gk9B1 HIS 163 HD2 -0.09 -0.09 -0.07 -0.04 6.97 6.67 2gk9B1 HIS 163 HE1 0.11 -0.05 -0.06 -0.04 7.75 7.71 2gk9B1 SER 164 H -0.01 0.38 -0.38 -0.55 8.46 7.90 2gk9B1 SER 164 HA 0.01 0.02 0.56 -0.75 4.49 4.32 2gk9B1 SER 164 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.91 2gk9B1 SER 164 HB3 -0.04 0.08 0.20 -0.04 3.93 4.13 2gk9B1 ASN 165 H -0.01 0.54 0.03 -0.55 8.53 8.54 2gk9B1 ASN 165 HA 0.04 0.07 0.63 -0.75 4.76 4.75 2gk9B1 ASN 165 HB2 -0.03 -0.02 0.07 -0.04 2.88 2.85 2gk9B1 ASN 165 HB3 -0.04 0.13 0.11 -0.04 2.79 2.96 2gk9B1 ASN 165 HD21 -0.23 -0.02 -0.10 -0.04 7.03 6.63 2gk9B1 ASN 165 HD22 -0.15 0.06 -0.02 -0.04 7.74 7.59 2gk9B1 LEU 166 H 0.06 0.48 -0.10 -0.55 8.37 8.27 2gk9B1 LEU 166 HA 0.17 0.01 0.16 -0.75 4.35 3.95 2gk9B1 LEU 166 HB2 0.08 0.17 -0.04 -0.04 1.64 1.81 2gk9B1 LEU 166 HB3 0.13 -0.01 0.14 -0.04 1.64 1.87 2gk9B1 LEU 166 HG 0.16 -0.05 -0.29 -0.04 1.64 1.43 2gk9B1 LEU 166 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2gk9B1 LEU 166 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 2gk9B1 SER 167 H 0.03 0.28 -0.08 -0.55 8.46 8.14 2gk9B1 SER 167 HA 0.24 0.06 0.38 -0.75 4.49 4.40 2gk9B1 SER 167 HB2 -1.25 0.04 0.13 -0.04 3.95 2.83 2gk9B1 SER 167 HB3 -0.31 0.04 0.13 -0.04 3.93 3.75 2gk9B1 ASN 168 H 0.02 0.21 -0.09 -0.55 8.53 8.12 2gk9B1 ASN 168 HA 0.07 -0.02 0.46 -0.75 4.76 4.52 2gk9B1 ASN 168 HB2 0.21 0.12 0.12 -0.04 2.88 3.28 2gk9B1 ASN 168 HB3 0.22 -0.01 0.04 -0.04 2.79 2.99 2gk9B1 ASN 168 HD21 0.01 0.00 0.04 -0.04 7.03 7.03 2gk9B1 ASN 168 HD22 0.06 0.01 0.02 -0.04 7.74 7.78 2gk9B1 TYR 169 H 0.38 1.05 -0.02 -0.55 8.29 9.15 2gk9B1 TYR 169 HA 0.23 -0.09 0.48 -0.75 4.56 4.43 2gk9B1 TYR 169 HB2 0.34 -0.08 -0.00 -0.04 3.06 3.28 2gk9B1 TYR 169 HB3 0.22 0.16 0.06 -0.04 2.98 3.37 2gk9B1 TYR 169 HD2 0.33 0.01 -0.07 -0.04 7.15 7.38 2gk9B1 TYR 169 HE2 0.39 0.10 -0.03 -0.04 6.85 7.27 2gk9B1 HIS 170 H 0.32 0.44 -0.30 -0.55 8.41 8.32 2gk9B1 HIS 170 HA -0.10 0.01 0.50 -0.75 4.63 4.28 2gk9B1 HIS 170 HB2 0.19 -0.04 0.05 -0.04 3.26 3.42 2gk9B1 HIS 170 HB3 0.23 0.10 0.33 -0.04 3.20 3.82 2gk9B1 HIS 170 HD2 -0.09 0.02 0.02 -0.04 6.97 6.87 2gk9B1 HIS 170 HE1 0.07 -0.04 -0.06 -0.04 7.75 7.69 2gk9B1 GLN 171 H 0.03 0.62 0.20 -0.55 8.47 8.77 2gk9B1 GLN 171 HA -0.28 0.05 0.49 -0.75 4.36 3.87 2gk9B1 GLN 171 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 2gk9B1 GLN 171 HB3 -0.07 -0.04 0.07 -0.04 2.02 1.94 2gk9B1 GLN 171 HG2 0.01 0.32 -0.03 -0.04 2.40 2.66 2gk9B1 GLN 171 HG3 -0.05 -0.08 -0.11 -0.04 2.39 2.12 2gk9B1 GLN 171 HE21 0.08 0.01 -0.03 -0.04 6.97 6.99 2gk9B1 GLN 171 HE22 -0.08 -0.04 -0.05 -0.04 7.69 7.48 2gk9B1 TYR 172 H 0.03 0.97 0.03 -0.55 8.29 8.78 2gk9B1 TYR 172 HA -0.17 -0.00 0.49 -0.75 4.56 4.11 2gk9B1 TYR 172 HB2 -0.39 0.01 0.08 -0.04 3.06 2.71 2gk9B1 TYR 172 HB3 -0.40 0.11 0.18 -0.04 2.98 2.82 2gk9B1 TYR 172 HD2 -0.35 0.04 -0.01 -0.04 7.15 6.79 2gk9B1 TYR 172 HE2 -0.17 -0.02 -0.07 -0.04 6.85 6.54 2gk9B1 ILE 173 H -0.20 0.50 -0.07 -0.55 8.25 7.94 2gk9B1 ILE 173 HA -0.38 -0.12 0.34 -0.75 4.18 3.26 2gk9B1 ILE 173 HB -0.25 0.20 0.09 -0.04 1.89 1.90 2gk9B1 ILE 173 HG12 0.12 -0.08 0.03 -0.04 1.49 1.52 2gk9B1 ILE 173 HG13 -0.19 -0.06 0.10 -0.04 1.21 1.02 2gk9B1 ILE 173 HG23 -0.17 -0.02 -0.14 -0.04 0.93 0.56 2gk9B1 ILE 173 HD13 -0.51 0.07 0.02 -0.04 0.88 0.43 2gk9B1 VAL 174 H -0.23 0.24 -0.78 -0.55 8.24 6.92 2gk9B1 VAL 174 HA -0.13 0.04 0.43 -0.75 4.13 3.71 2gk9B1 VAL 174 HB -0.17 0.50 0.26 -0.04 2.12 2.66 2gk9B1 VAL 174 HG13 -0.09 -0.04 -0.12 -0.04 0.97 0.69 2gk9B1 VAL 174 HG23 -0.32 0.08 0.07 -0.04 0.95 0.74 2gk9B1 LYS 175 H -0.17 0.48 0.08 -0.55 8.42 8.26 2gk9B1 LYS 175 HA -0.03 0.05 0.56 -0.75 4.32 4.14 2gk9B1 LYS 175 HB2 -0.18 -0.00 0.05 -0.04 1.87 1.69 2gk9B1 LYS 175 HB3 -0.08 -0.07 0.10 -0.04 1.79 1.69 2gk9B1 LYS 175 HG2 -0.06 -0.06 0.07 -0.04 1.46 1.37 2gk9B1 LYS 175 HG3 -0.10 0.30 0.26 -0.04 1.46 1.88 2gk9B1 LYS 175 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2gk9B1 LYS 175 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.58 2gk9B1 LYS 175 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2gk9B1 LYS 175 HE3 -0.00 0.08 -0.15 -0.04 2.99 2.88 2gk9B1 CYS 176 H -0.40 0.50 -0.13 -0.55 8.50 7.92 2gk9B1 CYS 176 HA -0.44 0.05 0.30 -0.75 4.58 3.74 2gk9B1 CYS 176 HB2 -0.96 -0.01 -0.08 -0.04 2.97 1.88 2gk9B1 CYS 176 HB3 -0.54 -0.04 0.01 -0.04 2.97 2.35 2gk9B1 HIS 177 H 0.01 0.33 -0.65 -0.55 8.41 7.56 2gk9B1 HIS 177 HA -0.07 0.06 0.28 -0.75 4.63 4.15 2gk9B1 HIS 177 HB2 -0.04 0.19 0.34 -0.04 3.26 3.71 2gk9B1 HIS 177 HB3 -0.03 -0.06 0.19 -0.04 3.20 3.26 2gk9B1 HIS 177 HD2 -0.03 -0.07 -0.02 -0.04 6.97 6.80 2gk9B1 HIS 177 HE1 -0.06 -0.08 0.05 -0.04 7.75 7.61 2gk9B1 GLY 178 H -0.06 0.15 -0.17 -0.55 8.43 7.81 2gk9B1 GLY 178 HA2 0.20 -0.13 0.25 -0.51 4.01 3.82 2gk9B1 GLY 178 HA3 0.21 0.19 0.34 -0.51 4.01 4.24 2gk9B1 ASN 179 H -0.04 0.03 -0.29 -0.55 8.53 7.68 2gk9B1 ASN 179 HA 0.02 0.23 0.61 -0.75 4.76 4.87 2gk9B1 ASN 179 HB2 0.01 -0.12 0.18 -0.04 2.88 2.91 2gk9B1 ASN 179 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 2gk9B1 ASN 179 HD21 0.11 0.07 -0.16 -0.04 7.03 7.01 2gk9B1 ASN 179 HD22 0.08 0.09 -0.29 -0.04 7.74 7.58 2gk9B1 THR 180 H 0.01 0.18 -0.04 -0.55 8.28 7.88 2gk9B1 THR 180 HA 0.04 0.16 0.88 -0.75 4.39 4.71 2gk9B1 THR 180 HB 0.24 -0.02 0.11 -0.04 4.32 4.61 2gk9B1 THR 180 HG23 0.05 0.02 -0.05 -0.04 1.22 1.20 2gk9B1 LEU 181 H 0.06 0.09 0.08 -0.55 8.37 8.06 2gk9B1 LEU 181 HA 0.08 0.28 0.72 -0.75 4.35 4.67 2gk9B1 LEU 181 HB2 0.04 -0.04 0.05 -0.04 1.64 1.65 2gk9B1 LEU 181 HB3 0.12 -0.14 0.23 -0.04 1.64 1.81 2gk9B1 LEU 181 HG -0.06 -0.04 -0.02 -0.04 1.64 1.48 2gk9B1 LEU 181 HD13 -0.61 0.01 0.04 -0.04 0.93 0.34 2gk9B1 LEU 181 HD23 0.30 0.05 0.06 -0.04 0.89 1.25 2gk9B1 LEU 182 H 0.11 -0.11 -0.40 -0.55 8.37 7.42 2gk9B1 LEU 182 HA 0.08 0.17 0.65 -0.75 4.35 4.49 2gk9B1 LEU 182 HB2 0.23 -0.04 -0.01 -0.04 1.64 1.78 2gk9B1 LEU 182 HB3 0.22 0.10 0.03 -0.04 1.64 1.95 2gk9B1 LEU 182 HG 0.13 -0.12 -0.10 -0.04 1.64 1.51 2gk9B1 LEU 182 HD13 0.29 0.00 0.01 -0.04 0.93 1.19 2gk9B1 LEU 182 HD23 0.09 0.01 -0.04 -0.04 0.89 0.90 2gk9B1 PRO 183 HA -0.16 0.07 0.29 -0.51 4.44 4.12 2gk9B1 PRO 183 HB2 -1.24 -0.07 -0.07 -0.04 2.28 0.85 2gk9B1 PRO 183 HB3 -0.45 0.05 -0.02 -0.04 2.02 1.56 2gk9B1 PRO 183 HG2 -0.11 0.02 -0.02 -0.04 2.03 1.88 2gk9B1 PRO 183 HG3 -0.08 0.14 0.09 -0.04 2.03 2.14 2gk9B1 PRO 183 HD2 0.04 0.01 0.10 -0.04 3.68 3.78 2gk9B1 PRO 183 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 2gk9B1 GLN 184 H -0.21 0.17 0.09 -0.55 8.47 7.97 2gk9B1 GLN 184 HA -0.09 0.17 0.78 -0.75 4.36 4.47 2gk9B1 GLN 184 HB2 -0.24 -0.19 0.24 -0.04 2.15 1.93 2gk9B1 GLN 184 HB3 -0.80 0.06 0.02 -0.04 2.02 1.27 2gk9B1 GLN 184 HG2 -0.92 0.05 -0.03 -0.04 2.40 1.46 2gk9B1 GLN 184 HG3 -0.35 0.02 0.02 -0.04 2.39 2.04 2gk9B1 GLN 184 HE21 -0.16 0.06 0.04 -0.04 6.97 6.87 2gk9B1 GLN 184 HE22 -0.24 0.02 -0.00 -0.04 7.69 7.43 2gk9B1 PHE 185 H 0.40 0.28 -0.11 -0.55 8.34 8.36 2gk9B1 PHE 185 HA 0.19 0.09 0.63 -0.75 4.62 4.78 2gk9B1 PHE 185 HB2 0.36 0.00 0.08 -0.04 3.15 3.56 2gk9B1 PHE 185 HB3 0.27 0.00 -0.03 -0.04 3.06 3.26 2gk9B1 PHE 185 HD2 -0.72 0.03 -0.06 -0.04 7.28 6.49 2gk9B1 PHE 185 HE2 -0.16 0.00 -0.08 -0.04 7.38 7.10 2gk9B1 PHE 185 HZ -0.05 0.02 -0.08 -0.04 7.32 7.17 2gk9B1 LEU 186 H 0.28 0.66 0.47 -0.55 8.37 9.24 2gk9B1 LEU 186 HA 0.26 0.17 0.73 -0.75 4.35 4.76 2gk9B1 LEU 186 HB2 0.12 -0.05 -0.12 -0.04 1.64 1.55 2gk9B1 LEU 186 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2gk9B1 LEU 186 HG 0.21 0.21 0.10 -0.04 1.64 2.11 2gk9B1 LEU 186 HD13 0.22 -0.03 -0.21 -0.04 0.93 0.87 2gk9B1 LEU 186 HD23 0.31 -0.00 -0.20 -0.04 0.89 0.96 2gk9B1 GLY 187 H 0.08 0.34 0.23 -0.55 8.43 8.53 2gk9B1 GLY 187 HA2 -0.91 0.13 0.43 -0.51 4.01 3.14 2gk9B1 GLY 187 HA3 0.06 0.00 0.29 -0.51 4.01 3.85 2gk9B1 MET 188 H -1.09 0.25 0.08 -0.55 8.47 7.15 2gk9B1 MET 188 HA 0.10 0.11 0.62 -0.75 4.52 4.60 2gk9B1 MET 188 HB2 -0.12 0.10 0.15 -0.04 2.15 2.24 2gk9B1 MET 188 HB3 -0.32 0.01 -0.05 -0.04 2.03 1.63 2gk9B1 MET 188 HG2 -0.02 -0.10 -0.14 -0.04 2.63 2.32 2gk9B1 MET 188 HG3 -0.09 0.10 -0.07 -0.04 2.56 2.46 2gk9B1 MET 188 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.98 2gk9B1 TYR 189 H 0.50 0.57 0.32 -0.55 8.29 9.13 2gk9B1 TYR 189 HA 0.04 0.20 1.18 -0.75 4.56 5.24 2gk9B1 TYR 189 HB2 0.10 -0.00 -0.01 -0.04 3.06 3.11 2gk9B1 TYR 189 HB3 -0.46 -0.08 0.04 -0.04 2.98 2.44 2gk9B1 TYR 189 HD2 0.18 0.02 -0.12 -0.04 7.15 7.19 2gk9B1 TYR 189 HE2 0.15 0.01 -0.14 -0.04 6.85 6.83 2gk9B1 ARG 190 H -0.25 0.09 0.20 -0.55 8.46 7.95 2gk9B1 ARG 190 HA 0.06 0.17 0.94 -0.75 4.34 4.76 2gk9B1 ARG 190 HB2 0.22 0.07 -0.19 -0.04 1.90 1.96 2gk9B1 ARG 190 HB3 -0.19 -0.08 0.13 -0.04 1.80 1.63 2gk9B1 ARG 190 HG2 -0.20 -0.01 -0.36 -0.04 1.67 1.06 2gk9B1 ARG 190 HG3 -0.42 0.01 -0.13 -0.04 1.67 1.09 2gk9B1 ARG 190 HD2 -0.01 -0.02 -0.13 -0.04 3.22 3.02 2gk9B1 ARG 190 HD3 0.04 0.02 -0.10 -0.04 3.22 3.15 2gk9B1 VAL 191 H 0.01 0.40 0.23 -0.55 8.24 8.33 2gk9B1 VAL 191 HA 0.14 0.14 0.75 -0.75 4.13 4.41 2gk9B1 VAL 191 HB 0.33 0.05 0.01 -0.04 2.12 2.47 2gk9B1 VAL 191 HG13 0.18 0.02 0.01 -0.04 0.97 1.14 2gk9B1 VAL 191 HG23 0.09 0.03 -0.08 -0.04 0.95 0.95 2gk9B1 SER 192 H 0.11 0.24 0.13 -0.55 8.46 8.40 2gk9B1 SER 192 HA -0.01 0.24 0.98 -0.75 4.49 4.95 2gk9B1 SER 192 HB2 0.01 -0.02 -0.13 -0.04 3.95 3.77 2gk9B1 SER 192 HB3 -0.02 -0.01 -0.14 -0.04 3.93 3.72 2gk9B1 VAL 193 H 0.02 0.56 0.15 -0.55 8.24 8.42 2gk9B1 VAL 193 HA 0.07 0.14 0.86 -0.75 4.13 4.45 2gk9B1 VAL 193 HB 0.03 0.03 -0.04 -0.04 2.12 2.11 2gk9B1 VAL 193 HG13 0.03 0.02 -0.10 -0.04 0.97 0.87 2gk9B1 VAL 193 HG23 0.12 -0.00 -0.12 -0.04 0.95 0.91 2gk9B1 ASP 194 H 0.04 0.31 0.20 -0.55 8.40 8.41 2gk9B1 ASP 194 HA -0.00 0.03 0.38 -0.75 4.63 4.28 2gk9B1 ASP 194 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 2gk9B1 ASP 194 HB3 0.00 0.14 -0.11 -0.04 2.70 2.69 2gk9B1 ASN 195 H 0.01 0.04 -0.16 -0.55 8.53 7.88 2gk9B1 ASN 195 HA 0.00 -0.03 0.19 -0.75 4.76 4.17 2gk9B1 ASN 195 HB2 -0.00 -0.01 0.13 -0.04 2.88 2.96 2gk9B1 ASN 195 HB3 -0.01 -0.06 -0.07 -0.04 2.79 2.61 2gk9B1 ASN 195 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2gk9B1 ASN 195 HD22 0.00 -0.07 0.22 -0.04 7.74 7.86 2gk9B1 GLU 196 H 0.00 0.22 -0.55 -0.55 8.60 7.73 2gk9B1 GLU 196 HA 0.00 0.05 0.79 -0.75 4.29 4.38 2gk9B1 GLU 196 HB2 0.00 -0.05 0.07 -0.04 2.09 2.08 2gk9B1 GLU 196 HB3 0.00 0.13 -0.14 -0.04 1.99 1.94 2gk9B1 GLU 196 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 2gk9B1 GLU 196 HG3 0.00 0.28 0.25 -0.04 2.34 2.83 2gk9B1 ASP 197 H -0.01 0.15 0.11 -0.55 8.40 8.09 2gk9B1 ASP 197 HA -0.10 0.07 0.62 -0.75 4.63 4.48 2gk9B1 ASP 197 HB2 -0.11 -0.02 0.03 -0.04 2.71 2.58 2gk9B1 ASP 197 HB3 -0.31 0.04 -0.09 -0.04 2.70 2.30 2gk9B1 SER 198 H -0.17 0.68 0.32 -0.55 8.46 8.75 2gk9B1 SER 198 HA -0.07 0.14 0.93 -0.75 4.49 4.73 2gk9B1 SER 198 HB2 -0.04 0.04 0.14 -0.04 3.95 4.04 2gk9B1 SER 198 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.87 2gk9B1 TYR 199 H 0.20 0.26 0.17 -0.55 8.29 8.37 2gk9B1 TYR 199 HA 0.11 0.17 1.03 -0.75 4.56 5.12 2gk9B1 TYR 199 HB2 0.01 0.05 -0.03 -0.04 3.06 3.06 2gk9B1 TYR 199 HB3 0.04 0.09 -0.01 -0.04 2.98 3.06 2gk9B1 TYR 199 HD2 0.11 0.11 -0.01 -0.04 7.15 7.32 2gk9B1 TYR 199 HE2 0.09 0.02 -0.05 -0.04 6.85 6.87 2gk9B1 MET 200 H 0.19 0.30 0.17 -0.55 8.47 8.58 2gk9B1 MET 200 HA 0.04 0.25 0.92 -0.75 4.52 4.98 2gk9B1 MET 200 HB2 -0.06 -0.08 -0.09 -0.04 2.15 1.88 2gk9B1 MET 200 HB3 -0.33 0.08 -0.16 -0.04 2.03 1.57 2gk9B1 MET 200 HG2 -0.08 -0.08 -0.67 -0.04 2.63 1.76 2gk9B1 MET 200 HG3 -0.29 -0.03 -0.19 -0.04 2.56 2.01 2gk9B1 MET 200 HE3 -0.07 -0.00 -0.11 -0.04 2.10 1.88 2gk9B1 LEU 201 H 0.10 0.51 0.10 -0.55 8.37 8.52 2gk9B1 LEU 201 HA 0.24 0.07 0.88 -0.75 4.35 4.78 2gk9B1 LEU 201 HB2 0.09 -0.06 -0.18 -0.04 1.64 1.45 2gk9B1 LEU 201 HB3 0.15 0.10 0.06 -0.04 1.64 1.91 2gk9B1 LEU 201 HG 0.22 0.13 0.08 -0.04 1.64 2.02 2gk9B1 LEU 201 HD13 -0.10 -0.03 0.00 -0.04 0.93 0.76 2gk9B1 LEU 201 HD23 0.44 -0.02 -0.17 -0.04 0.89 1.11 2gk9B1 VAL 202 H 0.28 0.37 0.12 -0.55 8.24 8.45 2gk9B1 VAL 202 HA 0.21 0.37 1.09 -0.75 4.13 5.05 2gk9B1 VAL 202 HB 0.40 -0.08 -0.03 -0.04 2.12 2.37 2gk9B1 VAL 202 HG13 0.28 0.01 -0.22 -0.04 0.97 1.01 2gk9B1 VAL 202 HG23 0.48 -0.01 -0.25 -0.04 0.95 1.14 2gk9B1 MET 203 H 0.11 0.90 0.44 -0.55 8.47 9.37 2gk9B1 MET 203 HA 0.12 0.22 1.07 -0.75 4.52 5.17 2gk9B1 MET 203 HB2 -0.01 0.02 -0.00 -0.04 2.15 2.12 2gk9B1 MET 203 HB3 -0.10 -0.00 -0.05 -0.04 2.03 1.83 2gk9B1 MET 203 HG2 0.24 -0.01 -0.28 -0.04 2.63 2.53 2gk9B1 MET 203 HG3 0.22 -0.10 -0.50 -0.04 2.56 2.13 2gk9B1 MET 203 HE3 0.23 -0.00 -0.08 -0.04 2.10 2.21 2gk9B1 ARG 204 H 0.00 0.40 0.24 -0.55 8.46 8.55 2gk9B1 ARG 204 HA 0.01 0.03 0.52 -0.75 4.34 4.15 2gk9B1 ARG 204 HB2 -0.05 0.01 0.16 -0.04 1.90 1.98 2gk9B1 ARG 204 HB3 -0.10 -0.06 0.01 -0.04 1.80 1.61 2gk9B1 ARG 204 HG2 -0.05 0.18 -0.07 -0.04 1.67 1.69 2gk9B1 ARG 204 HG3 -0.01 -0.00 0.13 -0.04 1.67 1.74 2gk9B1 ARG 204 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2gk9B1 ARG 204 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.14 2gk9B1 ASN 205 H -0.05 0.73 0.31 -0.55 8.53 8.97 2gk9B1 ASN 205 HA -0.15 -0.03 0.57 -0.75 4.76 4.40 2gk9B1 ASN 205 HB2 -0.09 -0.13 -0.55 -0.04 2.88 2.07 2gk9B1 ASN 205 HB3 -0.07 0.16 0.00 -0.04 2.79 2.84 2gk9B1 ASN 205 HD21 -0.08 -0.11 -0.23 -0.04 7.03 6.58 2gk9B1 ASN 205 HD22 -0.06 0.45 -0.23 -0.04 7.74 7.86 2gk9B1 MET 206 H -0.16 0.09 0.08 -0.55 8.47 7.93 2gk9B1 MET 206 HA 0.01 0.08 0.29 -0.75 4.52 4.14 2gk9B1 MET 206 HB2 -0.23 -0.09 0.02 -0.04 2.15 1.81 2gk9B1 MET 206 HB3 0.17 0.02 -0.19 -0.04 2.03 1.99 2gk9B1 MET 206 HG2 -0.01 0.03 -0.11 -0.04 2.63 2.51 2gk9B1 MET 206 HG3 -0.08 -0.01 -0.02 -0.04 2.56 2.41 2gk9B1 MET 206 HE3 0.03 0.01 -0.21 -0.04 2.10 1.88 2gk9B1 PHE 207 H -0.08 -0.06 -0.21 -0.55 8.34 7.44 2gk9B1 PHE 207 HA -0.58 0.08 0.32 -0.75 4.62 3.69 2gk9B1 PHE 207 HB2 -0.12 -0.00 -0.07 -0.04 3.15 2.92 2gk9B1 PHE 207 HB3 -0.17 -0.03 0.06 -0.04 3.06 2.89 2gk9B1 PHE 207 HD2 0.07 -0.01 -0.26 -0.04 7.28 7.04 2gk9B1 PHE 207 HE2 0.12 0.13 -0.13 -0.04 7.38 7.45 2gk9B1 PHE 207 HZ 0.09 0.05 -0.19 -0.04 7.32 7.24 2gk9B1 SER 208 H -0.88 0.12 0.05 -0.55 8.46 7.21 2gk9B1 SER 208 HA -0.32 0.16 0.77 -0.75 4.49 4.34 2gk9B1 SER 208 HB2 -0.44 0.01 0.07 -0.04 3.95 3.55 2gk9B1 SER 208 HB3 -0.42 0.20 0.15 -0.04 3.93 3.83 2gk9B1 HIS 209 H 0.03 0.17 0.15 -0.55 8.41 8.22 2gk9B1 HIS 209 HA -0.09 0.13 0.37 -0.75 4.63 4.28 2gk9B1 HIS 209 HB2 -0.10 0.17 0.05 -0.04 3.26 3.34 2gk9B1 HIS 209 HB3 -0.10 0.16 -0.08 -0.04 3.20 3.15 2gk9B1 HIS 209 HD2 -0.07 0.03 -0.16 -0.04 6.97 6.72 2gk9B1 HIS 209 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.67 2gk9B1 ARG 210 H -0.65 -0.08 -0.34 -0.55 8.46 6.83 2gk9B1 ARG 210 HA -0.17 0.20 0.74 -0.75 4.34 4.36 2gk9B1 ARG 210 HB2 -0.29 0.02 -0.00 -0.04 1.90 1.58 2gk9B1 ARG 210 HB3 -0.45 -0.08 0.10 -0.04 1.80 1.33 2gk9B1 ARG 210 HG2 -0.12 -0.05 -0.04 -0.04 1.67 1.42 2gk9B1 ARG 210 HG3 -0.13 0.10 -0.49 -0.04 1.67 1.11 2gk9B1 ARG 210 HD2 -0.07 0.04 -0.02 -0.04 3.22 3.13 2gk9B1 ARG 210 HD3 -0.05 -0.04 -0.03 -0.04 3.22 3.06 2gk9B1 LEU 211 H -0.23 -0.03 -0.02 -0.55 8.37 7.55 2gk9B1 LEU 211 HA -0.22 0.14 0.52 -0.75 4.35 4.03 2gk9B1 LEU 211 HB2 -0.23 -0.04 0.06 -0.04 1.64 1.39 2gk9B1 LEU 211 HB3 -0.73 0.08 0.03 -0.04 1.64 0.97 2gk9B1 LEU 211 HG -0.14 -0.13 0.10 -0.04 1.64 1.42 2gk9B1 LEU 211 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 2gk9B1 LEU 211 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2gk9B1 PRO 212 HA -0.04 0.09 0.44 -0.51 4.44 4.42 2gk9B1 PRO 212 HB2 -0.13 0.06 -0.05 -0.04 2.28 2.12 2gk9B1 PRO 212 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 2gk9B1 PRO 212 HG2 0.05 -0.03 0.05 -0.04 2.03 2.06 2gk9B1 PRO 212 HG3 -0.01 0.00 0.07 -0.04 2.03 2.06 2gk9B1 PRO 212 HD2 -0.08 -0.02 0.24 -0.04 3.68 3.77 2gk9B1 PRO 212 HD3 -0.07 0.44 0.34 -0.04 3.65 4.32 2gk9B1 VAL 213 H 0.03 0.11 0.13 -0.55 8.24 7.95 2gk9B1 VAL 213 HA 0.09 0.10 0.51 -0.75 4.13 4.08 2gk9B1 VAL 213 HB 0.07 -0.01 0.07 -0.04 2.12 2.21 2gk9B1 VAL 213 HG13 -0.09 -0.00 -0.29 -0.04 0.97 0.55 2gk9B1 VAL 213 HG23 -0.54 0.01 -0.08 -0.04 0.95 0.30 2gk9B1 HIS 214 H 0.20 0.91 0.57 -0.55 8.41 9.55 2gk9B1 HIS 214 HA 0.02 0.18 0.98 -0.75 4.63 5.06 2gk9B1 HIS 214 HB2 -0.04 -0.03 0.14 -0.04 3.26 3.29 2gk9B1 HIS 214 HB3 -0.01 -0.03 0.07 -0.04 3.20 3.19 2gk9B1 HIS 214 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2gk9B1 HIS 214 HE1 0.40 0.17 -0.02 -0.04 7.75 8.25 2gk9B1 ARG 215 H -0.00 0.50 0.36 -0.55 8.46 8.77 2gk9B1 ARG 215 HA -0.07 0.21 0.99 -0.75 4.34 4.73 2gk9B1 ARG 215 HB2 -0.07 -0.07 0.13 -0.04 1.90 1.84 2gk9B1 ARG 215 HB3 -0.24 0.02 -0.07 -0.04 1.80 1.47 2gk9B1 ARG 215 HG2 0.05 0.06 -0.04 -0.04 1.67 1.70 2gk9B1 ARG 215 HG3 0.04 -0.04 -0.23 -0.04 1.67 1.40 2gk9B1 ARG 215 HD2 0.09 -0.01 -0.06 -0.04 3.22 3.19 2gk9B1 ARG 215 HD3 0.16 0.02 -0.06 -0.04 3.22 3.29 2gk9B1 LYS 216 H -0.17 0.29 0.19 -0.55 8.42 8.17 2gk9B1 LYS 216 HA -0.28 0.24 0.76 -0.75 4.32 4.29 2gk9B1 LYS 216 HB2 0.22 0.35 0.25 -0.04 1.87 2.64 2gk9B1 LYS 216 HB3 0.08 -0.13 -0.13 -0.04 1.79 1.57 2gk9B1 LYS 216 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.46 2gk9B1 LYS 216 HG3 0.15 -0.03 -0.20 -0.04 1.46 1.34 2gk9B1 LYS 216 HD2 0.28 -0.01 -0.07 -0.04 1.69 1.85 2gk9B1 LYS 216 HD3 0.12 0.01 -0.03 -0.04 1.68 1.73 2gk9B1 LYS 216 HE2 0.11 -0.00 -0.05 -0.04 2.99 3.01 2gk9B1 LYS 216 HE3 0.15 -0.00 -0.08 -0.04 2.99 3.02 2gk9B1 TYR 217 H 0.02 0.13 0.28 -0.55 8.29 8.16 2gk9B1 TYR 217 HA 0.09 0.12 0.97 -0.75 4.56 4.98 2gk9B1 TYR 217 HB2 0.03 -0.02 -0.07 -0.04 3.06 2.95 2gk9B1 TYR 217 HB3 0.03 0.14 -0.10 -0.04 2.98 3.00 2gk9B1 TYR 217 HD2 0.12 0.01 -0.10 -0.04 7.15 7.14 2gk9B1 TYR 217 HE2 0.12 0.02 -0.13 -0.04 6.85 6.82 2gk9B1 ASP 218 H 0.17 0.66 -0.07 -0.55 8.40 8.61 2gk9B1 ASP 218 HA 0.08 0.12 0.73 -0.75 4.63 4.82 2gk9B1 ASP 218 HB2 0.07 0.05 -0.09 -0.04 2.71 2.71 2gk9B1 ASP 218 HB3 0.07 0.03 0.01 -0.04 2.70 2.76 2gk9B1 LEU 219 H 0.05 0.38 0.02 -0.55 8.37 8.28 2gk9B1 LEU 219 HA -0.14 0.05 0.83 -0.75 4.35 4.33 2gk9B1 LEU 219 HB2 0.05 0.26 0.10 -0.04 1.64 2.01 2gk9B1 LEU 219 HB3 -0.00 0.04 -0.12 -0.04 1.64 1.52 2gk9B1 LEU 219 HG -0.29 -0.02 -0.37 -0.04 1.64 0.92 2gk9B1 LEU 219 HD13 -0.28 0.03 -0.14 -0.04 0.93 0.49 2gk9B1 LEU 219 HD23 -0.98 0.02 -0.14 -0.04 0.89 -0.26 2gk9B1 LYS 220 H -0.27 0.05 0.11 -0.55 8.42 7.76 2gk9B1 LYS 220 HA -0.10 0.29 0.98 -0.75 4.32 4.74 2gk9B1 LYS 220 HB2 -0.12 -0.10 0.12 -0.04 1.87 1.73 2gk9B1 LYS 220 HB3 -0.11 0.03 0.05 -0.04 1.79 1.71 2gk9B1 LYS 220 HG2 -0.15 0.01 -0.11 -0.04 1.46 1.17 2gk9B1 LYS 220 HG3 -0.10 0.12 -0.20 -0.04 1.46 1.24 2gk9B1 LYS 220 HD2 -0.05 -0.03 -0.34 -0.04 1.69 1.22 2gk9B1 LYS 220 HD3 -0.07 -0.04 -0.09 -0.04 1.68 1.44 2gk9B1 LYS 220 HE2 -0.08 0.01 -0.13 -0.04 2.99 2.75 2gk9B1 LYS 220 HE3 -0.05 -0.01 -0.20 -0.04 2.99 2.69 2gk9B1 GLY 221 H -0.24 0.01 0.08 -0.55 8.43 7.73 2gk9B1 GLY 221 HA2 -0.65 0.20 0.18 -0.51 4.01 3.24 2gk9B1 GLY 221 HA3 -0.04 0.16 0.18 -0.51 4.01 3.80 2gk9B1 THR 239 HA 0.11 0.01 0.00 -0.75 4.39 3.76 2gk9B1 THR 239 HB 0.06 -0.04 0.06 -0.04 4.32 4.36 2gk9B1 THR 239 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.18 2gk9B1 LEU 240 H 0.21 0.38 0.26 -0.55 8.37 8.67 2gk9B1 LEU 240 HA 0.14 -0.02 0.57 -0.75 4.35 4.29 2gk9B1 LEU 240 HB2 0.46 -0.02 0.14 -0.04 1.64 2.17 2gk9B1 LEU 240 HB3 0.20 -0.11 0.07 -0.04 1.64 1.75 2gk9B1 LEU 240 HG 0.23 0.16 0.18 -0.04 1.64 2.17 2gk9B1 LEU 240 HD13 0.45 -0.00 -0.03 -0.04 0.93 1.31 2gk9B1 LEU 240 HD23 0.13 -0.01 0.03 -0.04 0.89 1.00 2gk9B1 ARG 241 H 0.10 0.09 0.24 -0.55 8.46 8.34 2gk9B1 ARG 241 HA 0.07 0.29 -0.90 -0.75 4.34 3.04 2gk9B1 ARG 241 HB2 0.09 -0.17 0.09 -0.04 1.90 1.87 2gk9B1 ARG 241 HB3 0.06 -0.04 0.10 -0.04 1.80 1.89 2gk9B1 ARG 241 HG2 0.05 0.14 0.06 -0.04 1.67 1.87 2gk9B1 ARG 241 HG3 0.06 0.01 0.13 -0.04 1.67 1.84 2gk9B1 ARG 241 HD2 0.04 -0.06 0.03 -0.04 3.22 3.19 2gk9B1 ARG 241 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 2gk9B1 ASP 242 H 0.07 0.17 0.22 -0.55 8.40 8.31 2gk9B1 ASP 242 HA 0.21 0.16 0.54 -0.75 4.63 4.78 2gk9B1 ASP 242 HB2 0.38 0.11 0.19 -0.04 2.71 3.34 2gk9B1 ASP 242 HB3 -0.05 -0.09 0.33 -0.04 2.70 2.85 2gk9B1 MET 243 H 0.17 -0.06 -0.59 -0.55 8.47 7.44 2gk9B1 MET 243 HA 0.13 0.25 0.78 -0.75 4.52 4.92 2gk9B1 MET 243 HB2 0.08 -0.02 0.00 -0.04 2.15 2.18 2gk9B1 MET 243 HB3 0.06 0.06 0.03 -0.04 2.03 2.14 2gk9B1 MET 243 HG2 0.07 0.07 -0.02 -0.04 2.63 2.71 2gk9B1 MET 243 HG3 0.11 -0.02 -0.16 -0.04 2.56 2.45 2gk9B1 MET 243 HE3 0.04 0.02 -0.01 -0.04 2.10 2.11 2gk9B1 ASP 244 H 0.15 0.15 -0.10 -0.55 8.40 8.05 2gk9B1 ASP 244 HA 0.05 0.12 0.50 -0.75 4.63 4.55 2gk9B1 ASP 244 HB2 0.13 0.07 0.04 -0.04 2.71 2.92 2gk9B1 ASP 244 HB3 0.10 0.06 0.06 -0.04 2.70 2.87 2gk9B1 PHE 245 H 0.31 0.27 -0.28 -0.55 8.34 8.09 2gk9B1 PHE 245 HA -0.33 0.11 0.37 -0.75 4.62 4.02 2gk9B1 PHE 245 HB2 -0.84 -0.01 0.00 -0.04 3.15 2.26 2gk9B1 PHE 245 HB3 -0.21 0.16 -0.01 -0.04 3.06 2.96 2gk9B1 PHE 245 HD2 -0.07 -0.10 -0.11 -0.04 7.28 6.96 2gk9B1 PHE 245 HE2 0.20 0.08 -0.02 -0.04 7.38 7.59 2gk9B1 PHE 245 HZ -0.45 0.10 -0.07 -0.04 7.32 6.86 2gk9B1 LEU 246 H -0.21 0.14 -0.62 -0.55 8.37 7.13 2gk9B1 LEU 246 HA -0.68 0.22 0.94 -0.75 4.35 4.08 2gk9B1 LEU 246 HB2 -0.35 0.10 0.03 -0.04 1.64 1.38 2gk9B1 LEU 246 HB3 -0.21 0.02 -0.05 -0.04 1.64 1.35 2gk9B1 LEU 246 HG -0.86 0.03 -0.02 -0.04 1.64 0.75 2gk9B1 LEU 246 HD13 -0.12 0.01 0.02 -0.04 0.93 0.79 2gk9B1 LEU 246 HD23 -0.30 -0.00 0.07 -0.04 0.89 0.62 2gk9B1 ASN 247 H -0.11 0.20 -0.05 -0.55 8.53 8.02 2gk9B1 ASN 247 HA -0.08 0.18 0.64 -0.75 4.76 4.74 2gk9B1 ASN 247 HB2 -0.03 0.01 0.03 -0.04 2.88 2.85 2gk9B1 ASN 247 HB3 -0.04 -0.01 0.09 -0.04 2.79 2.80 2gk9B1 ASN 247 HD21 0.01 0.10 0.05 -0.04 7.03 7.15 2gk9B1 ASN 247 HD22 -0.01 -0.09 0.05 -0.04 7.74 7.65 2gk9B1 LYS 248 H -0.10 0.07 -0.32 -0.55 8.42 7.52 2gk9B1 LYS 248 HA -0.02 0.15 0.72 -0.75 4.32 4.41 2gk9B1 LYS 248 HB2 -0.04 -0.02 -0.11 -0.04 1.87 1.66 2gk9B1 LYS 248 HB3 0.01 -0.00 0.01 -0.04 1.79 1.77 2gk9B1 LYS 248 HG2 -0.01 0.08 0.08 -0.04 1.46 1.56 2gk9B1 LYS 248 HG3 0.04 -0.03 0.02 -0.04 1.46 1.44 2gk9B1 LYS 248 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 2gk9B1 LYS 248 HD3 0.01 -0.01 -0.11 -0.04 1.68 1.53 2gk9B1 LYS 248 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 2gk9B1 LYS 248 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2gk9B1 ASN 249 H -0.15 -0.02 -0.52 -0.55 8.53 7.29 2gk9B1 ASN 249 HA -0.14 0.07 0.27 -0.75 4.76 4.21 2gk9B1 ASN 249 HB2 -0.06 -0.03 -0.60 -0.04 2.88 2.15 2gk9B1 ASN 249 HB3 -0.04 0.03 0.25 -0.04 2.79 2.99 2gk9B1 ASN 249 HD21 -0.04 -0.07 0.00 -0.04 7.03 6.88 2gk9B1 ASN 249 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.68 2gk9B1 GLN 250 H -0.14 0.16 0.01 -0.55 8.47 7.95 2gk9B1 GLN 250 HA 0.04 0.09 0.46 -0.75 4.36 4.19 2gk9B1 GLN 250 HB2 -0.02 0.02 0.08 -0.04 2.15 2.19 2gk9B1 GLN 250 HB3 0.03 0.03 -0.09 -0.04 2.02 1.95 2gk9B1 GLN 250 HG2 0.25 0.01 -0.04 -0.04 2.40 2.58 2gk9B1 GLN 250 HG3 0.12 -0.21 0.10 -0.04 2.39 2.37 2gk9B1 GLN 250 HE21 0.13 -0.01 -0.02 -0.04 6.97 7.04 2gk9B1 GLN 250 HE22 0.11 -0.02 0.09 -0.04 7.69 7.83 2gk9B1 LYS 251 H 0.06 0.18 0.10 -0.55 8.42 8.21 2gk9B1 LYS 251 HA 0.02 0.20 0.90 -0.75 4.32 4.69 2gk9B1 LYS 251 HB2 0.07 0.06 0.15 -0.04 1.87 2.11 2gk9B1 LYS 251 HB3 0.09 -0.10 0.05 -0.04 1.79 1.79 2gk9B1 LYS 251 HG2 0.04 0.15 -0.24 -0.04 1.46 1.37 2gk9B1 LYS 251 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 2gk9B1 LYS 251 HD2 0.08 0.01 0.02 -0.04 1.69 1.76 2gk9B1 LYS 251 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 2gk9B1 LYS 251 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2gk9B1 LYS 251 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 2gk9B1 VAL 252 H -0.03 0.21 0.09 -0.55 8.24 7.96 2gk9B1 VAL 252 HA -0.08 0.17 0.57 -0.75 4.13 4.03 2gk9B1 VAL 252 HB -0.21 -0.02 0.07 -0.04 2.12 1.92 2gk9B1 VAL 252 HG13 -0.09 0.04 0.03 -0.04 0.97 0.90 2gk9B1 VAL 252 HG23 -0.09 0.01 0.02 -0.04 0.95 0.85 2gk9B1 TYR 253 H 0.06 0.02 -0.76 -0.55 8.29 7.06 2gk9B1 TYR 253 HA -0.06 0.13 0.86 -0.75 4.56 4.74 2gk9B1 TYR 253 HB2 -0.03 -0.04 0.05 -0.04 3.06 3.00 2gk9B1 TYR 253 HB3 -0.03 0.05 -0.05 -0.04 2.98 2.91 2gk9B1 TYR 253 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.00 2gk9B1 TYR 253 HE2 -0.02 -0.02 -0.04 -0.04 6.85 6.73 2gk9B1 ILE 254 H -0.02 0.10 0.07 -0.55 8.25 7.85 2gk9B1 ILE 254 HA -0.17 0.27 0.94 -0.75 4.18 4.47 2gk9B1 ILE 254 HB -0.21 -0.04 0.07 -0.04 1.89 1.67 2gk9B1 ILE 254 HG12 -1.09 0.00 -0.04 -0.04 1.49 0.32 2gk9B1 ILE 254 HG13 -0.52 0.13 -0.30 -0.04 1.21 0.47 2gk9B1 ILE 254 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.47 2gk9B1 ILE 254 HD13 -0.30 0.01 -0.11 -0.04 0.88 0.43 2gk9B1 GLY 255 H -0.04 0.26 0.18 -0.55 8.43 8.29 2gk9B1 GLY 255 HA2 0.03 0.18 0.64 -0.51 4.01 4.35 2gk9B1 GLY 255 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 2gk9B1 GLU 256 H 0.03 0.14 0.15 -0.55 8.60 8.37 2gk9B1 GLU 256 HA 0.04 0.26 0.75 -0.75 4.29 4.59 2gk9B1 GLU 256 HB2 0.04 0.07 0.13 -0.04 2.09 2.28 2gk9B1 GLU 256 HB3 0.03 -0.16 0.25 -0.04 1.99 2.07 2gk9B1 GLU 256 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 2gk9B1 GLU 256 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 2gk9B1 GLU 257 H 0.03 0.17 0.19 -0.55 8.60 8.44 2gk9B1 GLU 257 HA 0.03 0.16 0.57 -0.75 4.29 4.30 2gk9B1 GLU 257 HB2 0.02 0.05 0.13 -0.04 2.09 2.26 2gk9B1 GLU 257 HB3 0.03 0.01 0.14 -0.04 1.99 2.12 2gk9B1 GLU 257 HG2 0.03 0.03 -0.07 -0.04 2.34 2.29 2gk9B1 GLU 257 HG3 0.03 -0.03 0.19 -0.04 2.34 2.49 2gk9B1 GLU 258 H 0.03 0.01 -0.33 -0.55 8.60 7.76 2gk9B1 GLU 258 HA 0.05 0.19 0.72 -0.75 4.29 4.50 2gk9B1 GLU 258 HB2 0.02 0.02 -0.02 -0.04 2.09 2.07 2gk9B1 GLU 258 HB3 0.04 0.11 0.13 -0.04 1.99 2.23 2gk9B1 GLU 258 HG2 0.04 0.09 -0.03 -0.04 2.34 2.39 2gk9B1 GLU 258 HG3 0.03 -0.22 -0.01 -0.04 2.34 2.10 2gk9B1 LYS 259 H 0.03 0.23 -0.58 -0.55 8.42 7.55 2gk9B1 LYS 259 HA 0.06 0.21 0.81 -0.75 4.32 4.64 2gk9B1 LYS 259 HB2 -0.01 -0.00 0.02 -0.04 1.87 1.83 2gk9B1 LYS 259 HB3 0.01 0.17 0.07 -0.04 1.79 2.00 2gk9B1 LYS 259 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2gk9B1 LYS 259 HG3 0.05 -0.04 0.14 -0.04 1.46 1.57 2gk9B1 LYS 259 HD2 -0.07 -0.12 0.09 -0.04 1.69 1.55 2gk9B1 LYS 259 HD3 -0.06 0.03 0.11 -0.04 1.68 1.71 2gk9B1 LYS 259 HE2 -0.07 0.01 0.06 -0.04 2.99 2.95 2gk9B1 LYS 259 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.95 2gk9B1 LYS 260 H 0.05 0.09 -0.16 -0.55 8.42 7.84 2gk9B1 LYS 260 HA 0.04 0.16 0.53 -0.75 4.32 4.30 2gk9B1 LYS 260 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 2gk9B1 LYS 260 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 2gk9B1 LYS 260 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 2gk9B1 LYS 260 HG3 0.02 0.03 0.06 -0.04 1.46 1.52 2gk9B1 LYS 260 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2gk9B1 LYS 260 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2gk9B1 LYS 260 HE2 0.02 -0.01 0.11 -0.04 2.99 3.07 2gk9B1 LYS 260 HE3 0.02 0.02 0.06 -0.04 2.99 3.05 2gk9B1 ILE 261 H 0.06 0.20 -0.02 -0.55 8.25 7.94 2gk9B1 ILE 261 HA 0.04 0.07 0.41 -0.75 4.18 3.94 2gk9B1 ILE 261 HB 0.08 -0.01 0.08 -0.04 1.89 2.01 2gk9B1 ILE 261 HG12 0.04 0.07 0.05 -0.04 1.49 1.61 2gk9B1 ILE 261 HG13 0.04 -0.04 0.06 -0.04 1.21 1.23 2gk9B1 ILE 261 HG23 0.05 0.03 -0.13 -0.04 0.93 0.84 2gk9B1 ILE 261 HD13 0.04 -0.01 0.13 -0.04 0.88 1.00 2gk9B1 PHE 262 H 0.20 0.15 -0.32 -0.55 8.34 7.83 2gk9B1 PHE 262 HA 0.04 0.06 0.27 -0.75 4.62 4.23 2gk9B1 PHE 262 HB2 0.03 0.07 0.07 -0.04 3.15 3.28 2gk9B1 PHE 262 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 2gk9B1 PHE 262 HD2 0.03 0.04 -0.09 -0.04 7.28 7.21 2gk9B1 PHE 262 HE2 0.04 0.09 -0.07 -0.04 7.38 7.41 2gk9B1 PHE 262 HZ 0.07 -0.03 -0.11 -0.04 7.32 7.22 2gk9B1 LEU 263 H 0.11 0.20 -0.82 -0.55 8.37 7.32 2gk9B1 LEU 263 HA -0.10 -0.01 0.38 -0.75 4.35 3.87 2gk9B1 LEU 263 HB2 0.03 0.38 0.25 -0.04 1.64 2.25 2gk9B1 LEU 263 HB3 -0.00 -0.10 0.01 -0.04 1.64 1.51 2gk9B1 LEU 263 HG 0.11 0.61 0.21 -0.04 1.64 2.52 2gk9B1 LEU 263 HD13 0.02 -0.05 0.03 -0.04 0.93 0.89 2gk9B1 LEU 263 HD23 0.08 -0.03 -0.03 -0.04 0.89 0.86 2gk9B1 GLU 264 H 0.00 0.45 0.11 -0.55 8.60 8.61 2gk9B1 GLU 264 HA -0.01 -0.07 0.36 -0.75 4.29 3.81 2gk9B1 GLU 264 HB2 -0.00 0.27 0.31 -0.04 2.09 2.62 2gk9B1 GLU 264 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.95 2gk9B1 GLU 264 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 2gk9B1 GLU 264 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2gk9B1 LYS 265 H -0.06 0.40 -0.23 -0.55 8.42 7.98 2gk9B1 LYS 265 HA -0.01 -0.03 0.41 -0.75 4.32 3.93 2gk9B1 LYS 265 HB2 -0.16 0.13 0.14 -0.04 1.87 1.94 2gk9B1 LYS 265 HB3 -0.05 -0.23 0.05 -0.04 1.79 1.52 2gk9B1 LYS 265 HG2 -0.01 0.35 0.19 -0.04 1.46 1.95 2gk9B1 LYS 265 HG3 -0.02 -0.09 0.05 -0.04 1.46 1.36 2gk9B1 LYS 265 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 2gk9B1 LYS 265 HD3 0.04 0.06 -0.14 -0.04 1.68 1.59 2gk9B1 LYS 265 HE2 0.03 -0.07 -0.11 -0.04 2.99 2.80 2gk9B1 LYS 265 HE3 0.08 -0.09 -0.12 -0.04 2.99 2.82 2gk9B1 LEU 266 H -0.35 0.66 0.10 -0.55 8.37 8.22 2gk9B1 LEU 266 HA -0.09 -0.11 0.36 -0.75 4.35 3.75 2gk9B1 LEU 266 HB2 -0.55 0.23 0.21 -0.04 1.64 1.48 2gk9B1 LEU 266 HB3 -0.16 -0.01 0.07 -0.04 1.64 1.50 2gk9B1 LEU 266 HG -0.17 -0.04 0.01 -0.04 1.64 1.40 2gk9B1 LEU 266 HD13 -0.09 0.00 -0.10 -0.04 0.93 0.70 2gk9B1 LEU 266 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 2gk9B1 LYS 267 H -0.06 0.78 -0.35 -0.55 8.42 8.24 2gk9B1 LYS 267 HA 0.02 -0.05 0.31 -0.75 4.32 3.84 2gk9B1 LYS 267 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.79 2gk9B1 LYS 267 HB3 -0.01 0.27 0.11 -0.04 1.79 2.11 2gk9B1 LYS 267 HG2 0.02 0.05 -0.07 -0.04 1.46 1.41 2gk9B1 LYS 267 HG3 0.02 -0.08 -0.12 -0.04 1.46 1.24 2gk9B1 LYS 267 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2gk9B1 LYS 267 HD3 0.00 0.04 0.01 -0.04 1.68 1.68 2gk9B1 LYS 267 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 2gk9B1 LYS 267 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2gk9B1 ARG 268 H 0.02 0.52 0.19 -0.55 8.46 8.64 2gk9B1 ARG 268 HA 0.05 -0.03 0.28 -0.75 4.34 3.88 2gk9B1 ARG 268 HB2 0.09 -0.05 0.07 -0.04 1.90 1.97 2gk9B1 ARG 268 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 2gk9B1 ARG 268 HG2 0.10 0.03 0.14 -0.04 1.67 1.90 2gk9B1 ARG 268 HG3 0.24 -0.07 -0.14 -0.04 1.67 1.66 2gk9B1 ARG 268 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2gk9B1 ARG 268 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2gk9B1 ASP 269 H 0.07 0.71 -0.21 -0.55 8.40 8.43 2gk9B1 ASP 269 HA 0.03 -0.02 0.40 -0.75 4.63 4.28 2gk9B1 ASP 269 HB2 0.08 0.26 -0.00 -0.04 2.71 3.00 2gk9B1 ASP 269 HB3 0.10 -0.07 -0.05 -0.04 2.70 2.64 2gk9B1 VAL 270 H 0.09 0.69 -0.09 -0.55 8.24 8.38 2gk9B1 VAL 270 HA 0.05 -0.04 0.29 -0.75 4.13 3.67 2gk9B1 VAL 270 HB 0.13 0.23 0.24 -0.04 2.12 2.67 2gk9B1 VAL 270 HG13 0.19 -0.03 -0.09 -0.04 0.97 1.00 2gk9B1 VAL 270 HG23 0.37 0.02 0.09 -0.04 0.95 1.38 2gk9B1 GLU 271 H 0.06 0.46 -0.22 -0.55 8.60 8.35 2gk9B1 GLU 271 HA 0.03 0.05 0.62 -0.75 4.29 4.23 2gk9B1 GLU 271 HB2 0.05 0.14 0.08 -0.04 2.09 2.31 2gk9B1 GLU 271 HB3 0.04 -0.04 0.07 -0.04 1.99 2.01 2gk9B1 GLU 271 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 2gk9B1 GLU 271 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2gk9B1 PHE 272 H 0.08 0.45 -0.49 -0.55 8.34 7.82 2gk9B1 PHE 272 HA -0.14 0.06 0.56 -0.75 4.62 4.35 2gk9B1 PHE 272 HB2 -0.45 0.01 0.11 -0.04 3.15 2.78 2gk9B1 PHE 272 HB3 -0.28 0.47 0.37 -0.04 3.06 3.58 2gk9B1 PHE 272 HD2 -0.24 0.01 0.01 -0.04 7.28 7.02 2gk9B1 PHE 272 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 2gk9B1 PHE 272 HZ 0.13 0.00 -0.07 -0.04 7.32 7.34 2gk9B1 LEU 273 H -0.26 0.39 0.10 -0.55 8.37 8.05 2gk9B1 LEU 273 HA -0.71 0.06 0.45 -0.75 4.35 3.40 2gk9B1 LEU 273 HB2 -0.40 -0.03 -0.01 -0.04 1.64 1.15 2gk9B1 LEU 273 HB3 -0.41 0.02 0.07 -0.04 1.64 1.28 2gk9B1 LEU 273 HG -0.52 0.11 -0.21 -0.04 1.64 0.97 2gk9B1 LEU 273 HD13 -1.53 -0.01 -0.14 -0.04 0.93 -0.80 2gk9B1 LEU 273 HD23 -0.19 -0.07 0.06 -0.04 0.89 0.65 2gk9B1 VAL 274 H -0.13 0.29 -0.48 -0.55 8.24 7.37 2gk9B1 VAL 274 HA 0.01 0.09 0.41 -0.75 4.13 3.88 2gk9B1 VAL 274 HB 0.00 0.06 0.25 -0.04 2.12 2.39 2gk9B1 VAL 274 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 2gk9B1 VAL 274 HG23 0.09 -0.04 -0.09 -0.04 0.95 0.87 2gk9B1 GLN 275 H -0.07 0.59 -0.25 -0.55 8.47 8.19 2gk9B1 GLN 275 HA -0.04 -0.03 0.51 -0.75 4.36 4.05 2gk9B1 GLN 275 HB2 -0.05 0.19 0.25 -0.04 2.15 2.49 2gk9B1 GLN 275 HB3 -0.02 -0.10 0.08 -0.04 2.02 1.93 2gk9B1 GLN 275 HG2 -0.00 -0.13 0.13 -0.04 2.40 2.35 2gk9B1 GLN 275 HG3 0.01 0.65 0.29 -0.04 2.39 3.30 2gk9B1 GLN 275 HE21 0.03 -0.05 0.01 -0.04 6.97 6.92 2gk9B1 GLN 275 HE22 0.02 -0.01 0.02 -0.04 7.69 7.69 2gk9B1 LEU 276 H -0.25 0.30 -0.58 -0.55 8.37 7.31 2gk9B1 LEU 276 HA -0.13 0.05 0.46 -0.75 4.35 3.97 2gk9B1 LEU 276 HB2 -0.42 -0.04 0.19 -0.04 1.64 1.33 2gk9B1 LEU 276 HB3 -0.22 -0.06 0.14 -0.04 1.64 1.45 2gk9B1 LEU 276 HG -0.28 0.01 -0.06 -0.04 1.64 1.28 2gk9B1 LEU 276 HD13 -0.86 -0.02 -0.10 -0.04 0.93 -0.09 2gk9B1 LEU 276 HD23 -0.10 -0.01 0.00 -0.04 0.89 0.74 2gk9B1 LYS 277 H -0.08 0.51 -0.82 -0.55 8.42 7.48 2gk9B1 LYS 277 HA -0.03 0.01 0.32 -0.75 4.32 3.86 2gk9B1 LYS 277 HB2 -0.06 -0.01 -0.12 -0.04 1.87 1.63 2gk9B1 LYS 277 HB3 -0.06 0.19 0.05 -0.04 1.79 1.93 2gk9B1 LYS 277 HG2 -0.04 -0.03 0.17 -0.04 1.46 1.52 2gk9B1 LYS 277 HG3 -0.07 -0.05 0.06 -0.04 1.46 1.36 2gk9B1 LYS 277 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 2gk9B1 LYS 277 HD3 -0.04 0.05 0.08 -0.04 1.68 1.73 2gk9B1 LYS 277 HE2 -0.00 -0.00 0.10 -0.04 2.99 3.04 2gk9B1 LYS 277 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.97 2gk9B1 ILE 278 H -0.10 0.82 -0.36 -0.55 8.25 8.06 2gk9B1 ILE 278 HA -0.03 -0.04 0.25 -0.75 4.18 3.61 2gk9B1 ILE 278 HB -0.20 -0.02 -0.28 -0.04 1.89 1.35 2gk9B1 ILE 278 HG12 -0.12 0.04 -0.06 -0.04 1.49 1.31 2gk9B1 ILE 278 HG13 -0.26 0.00 0.04 -0.04 1.21 0.95 2gk9B1 ILE 278 HG23 -0.12 -0.03 -0.43 -0.04 0.93 0.31 2gk9B1 ILE 278 HD13 -0.18 -0.03 -0.02 -0.04 0.88 0.61 2gk9B1 MET 279 H 0.03 0.05 0.70 -0.55 8.47 8.70 2gk9B1 MET 279 HA 0.08 0.16 0.86 -0.75 4.52 4.86 2gk9B1 MET 279 HB2 -0.08 -0.02 -0.13 -0.04 2.15 1.88 2gk9B1 MET 279 HB3 -0.01 0.07 0.17 -0.04 2.03 2.22 2gk9B1 MET 279 HG2 -0.01 0.04 0.36 -0.04 2.63 2.98 2gk9B1 MET 279 HG3 -0.03 -0.18 -0.05 -0.04 2.56 2.26 2gk9B1 MET 279 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 2gk9B1 ASP 280 H -0.02 0.12 -0.60 -0.55 8.40 7.35 2gk9B1 ASP 280 HA -0.47 0.21 0.95 -0.75 4.63 4.57 2gk9B1 ASP 280 HB2 -0.23 -0.02 -0.12 -0.04 2.71 2.31 2gk9B1 ASP 280 HB3 -0.11 -0.01 0.08 -0.04 2.70 2.62 2gk9B1 TYR 281 H -0.43 0.33 0.17 -0.55 8.29 7.81 2gk9B1 TYR 281 HA -0.06 0.19 0.67 -0.75 4.56 4.61 2gk9B1 TYR 281 HB2 -0.08 -0.11 -0.09 -0.04 3.06 2.73 2gk9B1 TYR 281 HB3 -0.04 0.07 -0.48 -0.04 2.98 2.50 2gk9B1 TYR 281 HD2 -0.18 -0.06 -0.44 -0.04 7.15 6.42 2gk9B1 TYR 281 HE2 -0.12 0.17 -0.15 -0.04 6.85 6.71 2gk9B1 SER 282 H 0.06 -0.20 0.29 -0.55 8.46 8.06 2gk9B1 SER 282 HA -0.09 0.39 1.16 -0.75 4.49 5.19 2gk9B1 SER 282 HB2 0.03 -0.09 -0.00 -0.04 3.95 3.85 2gk9B1 SER 282 HB3 0.02 0.03 0.02 -0.04 3.93 3.97 2gk9B1 LEU 283 H 0.13 0.66 0.30 -0.55 8.37 8.91 2gk9B1 LEU 283 HA 0.23 0.18 0.87 -0.75 4.35 4.87 2gk9B1 LEU 283 HB2 0.72 0.00 -0.08 -0.04 1.64 2.24 2gk9B1 LEU 283 HB3 0.33 -0.03 0.07 -0.04 1.64 1.97 2gk9B1 LEU 283 HG 0.29 0.04 -0.25 -0.04 1.64 1.67 2gk9B1 LEU 283 HD13 0.45 -0.00 -0.15 -0.04 0.93 1.18 2gk9B1 LEU 283 HD23 0.22 -0.00 -0.15 -0.04 0.89 0.91 2gk9B1 LEU 284 H 0.19 0.53 0.20 -0.55 8.37 8.74 2gk9B1 LEU 284 HA 0.18 0.29 0.76 -0.75 4.35 4.82 2gk9B1 LEU 284 HB2 0.13 -0.06 0.03 -0.04 1.64 1.70 2gk9B1 LEU 284 HB3 0.16 0.09 0.17 -0.04 1.64 2.02 2gk9B1 LEU 284 HG 0.46 0.11 -0.43 -0.04 1.64 1.74 2gk9B1 LEU 284 HD13 0.23 -0.01 -0.05 -0.04 0.93 1.06 2gk9B1 LEU 284 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 2gk9B1 LEU 285 H 0.19 0.24 0.38 -0.55 8.37 8.63 2gk9B1 LEU 285 HA 0.18 0.18 0.78 -0.75 4.35 4.73 2gk9B1 LEU 285 HB2 0.24 0.05 -0.02 -0.04 1.64 1.87 2gk9B1 LEU 285 HB3 0.13 -0.15 0.04 -0.04 1.64 1.63 2gk9B1 LEU 285 HG 0.24 0.02 -0.09 -0.04 1.64 1.77 2gk9B1 LEU 285 HD13 0.20 0.01 -0.22 -0.04 0.93 0.88 2gk9B1 LEU 285 HD23 0.10 -0.18 -0.01 -0.04 0.89 0.76 2gk9B1 GLY 286 H -0.02 0.09 0.09 -0.55 8.43 8.04 2gk9B1 GLY 286 HA2 -0.30 0.25 0.97 -0.51 4.01 4.42 2gk9B1 GLY 286 HA3 -0.59 0.01 0.38 -0.51 4.01 3.30 2gk9B1 ILE 287 H -0.19 0.67 0.44 -0.55 8.25 8.61 2gk9B1 ILE 287 HA -0.29 0.72 1.13 -0.75 4.18 5.00 2gk9B1 ILE 287 HB -0.08 -0.16 0.15 -0.04 1.89 1.76 2gk9B1 ILE 287 HG12 0.11 0.08 -0.10 -0.04 1.49 1.53 2gk9B1 ILE 287 HG13 -0.06 -0.06 -0.35 -0.04 1.21 0.71 2gk9B1 ILE 287 HG23 -0.12 0.00 -0.06 -0.04 0.93 0.71 2gk9B1 ILE 287 HD13 0.16 -0.02 -0.10 -0.04 0.88 0.87 2gk9B1 HIS 288 H -0.22 0.21 0.18 -0.55 8.41 8.03 2gk9B1 HIS 288 HA 0.23 -0.01 1.04 -0.75 4.63 5.14 2gk9B1 HIS 288 HB2 0.08 0.16 -0.10 -0.04 3.26 3.36 2gk9B1 HIS 288 HB3 -0.19 -0.08 -0.05 -0.04 3.20 2.84 2gk9B1 HIS 288 HD2 -0.08 -0.14 -0.04 -0.04 6.97 6.68 2gk9B1 HIS 288 HE1 0.11 -0.12 0.01 -0.04 7.75 7.71 2gk9B1 ASP 289 H -1.02 0.08 0.10 -0.55 8.40 7.02 2gk9B1 ASP 289 HA -0.41 0.03 0.24 -0.75 4.63 3.74 2gk9B1 ASP 289 HB2 -0.36 -0.00 0.11 -0.04 2.71 2.41 2gk9B1 ASP 289 HB3 -0.96 -0.03 0.12 -0.04 2.70 1.80 2gk9B1 ILE 290 H -0.27 0.13 0.23 -0.55 8.25 7.80 2gk9B1 ILE 290 HA -0.22 0.26 0.71 -0.75 4.18 4.17 2gk9B1 ILE 290 HB -0.12 -0.02 0.21 -0.04 1.89 1.92 2gk9B1 ILE 290 HG12 -0.28 0.14 -0.22 -0.04 1.49 1.09 2gk9B1 ILE 290 HG13 -0.31 -0.10 -0.29 -0.04 1.21 0.46 2gk9B1 ILE 290 HG23 -0.02 0.00 0.07 -0.04 0.93 0.94 2gk9B1 ILE 290 HD13 -0.11 -0.01 0.09 -0.04 0.88 0.81 2gk9B1 GLU 366 HA -0.28 -0.00 0.22 -0.75 4.29 3.47 2gk9B1 GLU 366 HB2 -0.34 0.04 -0.10 -0.04 2.09 1.65 2gk9B1 GLU 366 HB3 -0.18 -0.08 0.00 -0.04 1.99 1.70 2gk9B1 GLU 366 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.31 2gk9B1 GLU 366 HG3 0.05 0.03 0.10 -0.04 2.34 2.47 2gk9B1 VAL 367 H -0.38 0.15 0.20 -0.55 8.24 7.65 2gk9B1 VAL 367 HA -0.68 0.17 0.82 -0.75 4.13 3.68 2gk9B1 VAL 367 HB -0.38 -0.02 -0.02 -0.04 2.12 1.66 2gk9B1 VAL 367 HG13 -0.19 0.00 0.03 -0.04 0.97 0.77 2gk9B1 VAL 367 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 2gk9B1 TYR 368 H -0.40 0.17 0.21 -0.55 8.29 7.72 2gk9B1 TYR 368 HA -0.43 0.84 1.26 -0.75 4.56 5.47 2gk9B1 TYR 368 HB2 -0.17 -0.05 0.06 -0.04 3.06 2.86 2gk9B1 TYR 368 HB3 -0.15 -0.04 0.03 -0.04 2.98 2.78 2gk9B1 TYR 368 HD2 -0.10 -0.06 -0.02 -0.04 7.15 6.93 2gk9B1 TYR 368 HE2 -0.05 -0.08 0.03 -0.04 6.85 6.72 2gk9B1 PHE 369 H -0.28 0.28 0.26 -0.55 8.34 8.04 2gk9B1 PHE 369 HA 0.09 0.19 0.81 -0.75 4.62 4.95 2gk9B1 PHE 369 HB2 -0.30 -0.09 0.07 -0.04 3.15 2.79 2gk9B1 PHE 369 HB3 0.22 0.24 -0.10 -0.04 3.06 3.39 2gk9B1 PHE 369 HD2 -0.33 0.06 -0.05 -0.04 7.28 6.91 2gk9B1 PHE 369 HE2 -0.12 0.05 -0.14 -0.04 7.38 7.13 2gk9B1 PHE 369 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.05 2gk9B1 MET 370 H 0.22 0.23 0.08 -0.55 8.47 8.45 2gk9B1 MET 370 HA 0.29 0.75 1.18 -0.75 4.52 5.98 2gk9B1 MET 370 HB2 0.25 -0.03 -0.11 -0.04 2.15 2.22 2gk9B1 MET 370 HB3 0.17 -0.08 -0.05 -0.04 2.03 2.03 2gk9B1 MET 370 HG2 0.03 -0.10 -0.11 -0.04 2.63 2.41 2gk9B1 MET 370 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 2gk9B1 MET 370 HE3 0.15 -0.00 -0.12 -0.04 2.10 2.09 2gk9B1 GLY 371 H 0.26 0.32 0.25 -0.55 8.43 8.71 2gk9B1 GLY 371 HA2 0.26 -0.04 0.39 -0.51 4.01 4.11 2gk9B1 GLY 371 HA3 0.19 0.20 0.47 -0.51 4.01 4.36 2gk9B1 LEU 372 H 0.17 0.23 0.18 -0.55 8.37 8.40 2gk9B1 LEU 372 HA 0.15 0.21 0.65 -0.75 4.35 4.61 2gk9B1 LEU 372 HB2 0.08 0.03 0.03 -0.04 1.64 1.74 2gk9B1 LEU 372 HB3 0.07 -0.10 0.02 -0.04 1.64 1.59 2gk9B1 LEU 372 HG 0.21 0.02 -0.06 -0.04 1.64 1.77 2gk9B1 LEU 372 HD13 0.20 -0.05 -0.02 -0.04 0.93 1.01 2gk9B1 LEU 372 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 2gk9B1 ILE 373 H 0.09 0.18 0.42 -0.55 8.25 8.39 2gk9B1 ILE 373 HA 0.05 0.21 0.72 -0.75 4.18 4.41 2gk9B1 ILE 373 HB 0.07 0.03 0.12 -0.04 1.89 2.06 2gk9B1 ILE 373 HG12 0.08 -0.08 -0.07 -0.04 1.49 1.38 2gk9B1 ILE 373 HG13 0.06 -0.02 -0.34 -0.04 1.21 0.87 2gk9B1 ILE 373 HG23 0.08 0.12 -0.32 -0.04 0.93 0.76 2gk9B1 ILE 373 HD13 0.08 0.01 -0.06 -0.04 0.88 0.86 2gk9B1 ASP 374 H 0.09 -0.04 0.32 -0.55 8.40 8.21 2gk9B1 ASP 374 HA 0.04 0.31 0.87 -0.75 4.63 5.10 2gk9B1 ASP 374 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 2gk9B1 ASP 374 HB3 0.05 -0.10 0.29 -0.04 2.70 2.90 2gk9B1 ILE 375 H 0.07 0.18 -0.56 -0.55 8.25 7.38 2gk9B1 ILE 375 HA 0.05 0.17 0.51 -0.75 4.18 4.16 2gk9B1 ILE 375 HB -0.09 0.00 0.07 -0.04 1.89 1.83 2gk9B1 ILE 375 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 2gk9B1 ILE 375 HG13 0.09 0.11 -0.37 -0.04 1.21 1.00 2gk9B1 ILE 375 HG23 -0.17 -0.02 -0.13 -0.04 0.93 0.57 2gk9B1 ILE 375 HD13 0.12 -0.00 -0.00 -0.04 0.88 0.95 2gk9B1 LEU 376 H 0.04 0.11 -1.04 -0.55 8.37 6.93 2gk9B1 LEU 376 HA 0.03 0.06 0.10 -0.75 4.35 3.78 2gk9B1 LEU 376 HB2 -0.00 0.11 -0.48 -0.04 1.64 1.22 2gk9B1 LEU 376 HB3 -0.00 0.00 0.09 -0.04 1.64 1.68 2gk9B1 LEU 376 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 2gk9B1 LEU 376 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.83 2gk9B1 LEU 376 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2gk9B1 HIS 404 HA 0.02 0.07 0.21 -0.75 4.63 4.17 2gk9B1 HIS 404 HB2 0.03 -0.12 -0.00 -0.04 3.26 3.13 2gk9B1 HIS 404 HB3 0.02 -0.00 0.08 -0.04 3.20 3.26 2gk9B1 HIS 404 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2gk9B1 HIS 404 HE1 -0.00 0.00 0.03 -0.04 7.75 7.74 2gk9B1 PRO 405 HA 0.28 0.12 0.45 -0.51 4.44 4.78 2gk9B1 PRO 405 HB2 0.11 -0.03 -0.01 -0.04 2.28 2.30 2gk9B1 PRO 405 HB3 0.23 0.37 0.00 -0.04 2.02 2.59 2gk9B1 PRO 405 HG2 0.04 -0.04 -0.21 -0.04 2.03 1.78 2gk9B1 PRO 405 HG3 0.09 0.09 -0.32 -0.04 2.03 1.85 2gk9B1 PRO 405 HD2 0.05 0.08 0.19 -0.04 3.68 3.95 2gk9B1 PRO 405 HD3 0.09 0.16 0.11 -0.04 3.65 3.97 2gk9B1 GLU 406 H 0.11 0.18 -0.07 -0.55 8.60 8.27 2gk9B1 GLU 406 HA 0.06 0.08 0.31 -0.75 4.29 3.98 2gk9B1 GLU 406 HB2 0.09 -0.02 0.03 -0.04 2.09 2.15 2gk9B1 GLU 406 HB3 0.05 0.02 -0.03 -0.04 1.99 2.00 2gk9B1 GLU 406 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2gk9B1 GLU 406 HG3 0.05 0.03 0.04 -0.04 2.34 2.41 2gk9B1 GLN 407 H 0.11 0.18 -0.46 -0.55 8.47 7.75 2gk9B1 GLN 407 HA 0.05 0.07 0.43 -0.75 4.36 4.15 2gk9B1 GLN 407 HB2 0.06 0.16 0.10 -0.04 2.15 2.43 2gk9B1 GLN 407 HB3 0.06 0.02 0.03 -0.04 2.02 2.09 2gk9B1 GLN 407 HG2 0.02 0.01 0.00 -0.04 2.40 2.38 2gk9B1 GLN 407 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 2gk9B1 GLN 407 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.84 2gk9B1 GLN 407 HE22 -0.04 0.00 0.01 -0.04 7.69 7.62 2gk9B1 TYR 408 H 0.19 0.29 0.06 -0.55 8.29 8.28 2gk9B1 TYR 408 HA 0.00 -0.02 0.39 -0.75 4.56 4.18 2gk9B1 TYR 408 HB2 -0.05 -0.06 0.11 -0.04 3.06 3.02 2gk9B1 TYR 408 HB3 -0.03 0.11 0.18 -0.04 2.98 3.19 2gk9B1 TYR 408 HD2 -0.08 -0.06 0.02 -0.04 7.15 6.99 2gk9B1 TYR 408 HE2 -0.37 0.06 -0.03 -0.04 6.85 6.48 2gk9B1 ALA 409 H -0.03 0.71 -0.39 -0.55 8.40 8.15 2gk9B1 ALA 409 HA -0.46 -0.02 0.43 -0.75 4.34 3.53 2gk9B1 ALA 409 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2gk9B1 LYS 410 H -0.01 0.52 -0.10 -0.55 8.42 8.28 2gk9B1 LYS 410 HA 0.01 -0.05 0.40 -0.75 4.32 3.93 2gk9B1 LYS 410 HB2 0.02 0.12 0.23 -0.04 1.87 2.20 2gk9B1 LYS 410 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 2gk9B1 LYS 410 HG2 0.02 -0.05 0.07 -0.04 1.46 1.46 2gk9B1 LYS 410 HG3 0.02 -0.03 0.07 -0.04 1.46 1.47 2gk9B1 LYS 410 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 2gk9B1 LYS 410 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 2gk9B1 LYS 410 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2gk9B1 LYS 410 HE3 0.02 -0.00 0.01 -0.04 2.99 2.97 2gk9B1 ARG 411 H -0.02 0.30 -0.32 -0.55 8.46 7.88 2gk9B1 ARG 411 HA 0.09 -0.04 0.22 -0.75 4.34 3.86 2gk9B1 ARG 411 HB2 0.04 0.10 0.23 -0.04 1.90 2.23 2gk9B1 ARG 411 HB3 0.08 -0.07 0.03 -0.04 1.80 1.80 2gk9B1 ARG 411 HG2 0.12 0.02 0.05 -0.04 1.67 1.82 2gk9B1 ARG 411 HG3 0.07 -0.03 0.00 -0.04 1.67 1.67 2gk9B1 ARG 411 HD2 0.12 -0.03 0.03 -0.04 3.22 3.31 2gk9B1 ARG 411 HD3 0.09 0.00 0.02 -0.04 3.22 3.29 2gk9B1 PHE 412 H -0.00 0.48 -0.39 -0.55 8.34 7.87 2gk9B1 PHE 412 HA -0.05 0.13 0.44 -0.75 4.62 4.39 2gk9B1 PHE 412 HB2 -0.43 0.07 0.13 -0.04 3.15 2.87 2gk9B1 PHE 412 HB3 -0.23 0.12 0.28 -0.04 3.06 3.19 2gk9B1 PHE 412 HD2 -0.03 0.11 0.02 -0.04 7.28 7.34 2gk9B1 PHE 412 HE2 0.08 -0.04 -0.09 -0.04 7.38 7.29 2gk9B1 PHE 412 HZ 0.13 -0.04 -0.14 -0.04 7.32 7.22 2gk9B1 LEU 413 H 0.05 0.31 0.12 -0.55 8.37 8.30 2gk9B1 LEU 413 HA -0.42 0.01 0.36 -0.75 4.35 3.55 2gk9B1 LEU 413 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 2gk9B1 LEU 413 HB3 -0.06 -0.00 -0.03 -0.04 1.64 1.51 2gk9B1 LEU 413 HG 0.17 -0.03 0.12 -0.04 1.64 1.86 2gk9B1 LEU 413 HD13 0.06 0.02 -0.04 -0.04 0.93 0.94 2gk9B1 LEU 413 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 2gk9B1 ASP 414 H -0.01 0.31 -0.14 -0.55 8.40 8.01 2gk9B1 ASP 414 HA -0.02 -0.02 0.42 -0.75 4.63 4.25 2gk9B1 ASP 414 HB2 0.01 -0.04 0.09 -0.04 2.71 2.73 2gk9B1 ASP 414 HB3 0.05 0.14 -0.06 -0.04 2.70 2.80 2gk9B1 PHE 415 H 0.08 0.42 -0.76 -0.55 8.34 7.52 2gk9B1 PHE 415 HA 0.01 -0.02 0.46 -0.75 4.62 4.32 2gk9B1 PHE 415 HB2 0.03 0.71 0.42 -0.04 3.15 4.27 2gk9B1 PHE 415 HB3 -0.02 -0.03 0.33 -0.04 3.06 3.30 2gk9B1 PHE 415 HD2 0.05 0.05 -0.19 -0.04 7.28 7.15 2gk9B1 PHE 415 HE2 -0.10 -0.02 -0.05 -0.04 7.38 7.17 2gk9B1 PHE 415 HZ 0.50 0.00 0.04 -0.04 7.32 7.82 2gk9B1 ILE 416 H -0.13 0.58 0.12 -0.55 8.25 8.27 2gk9B1 ILE 416 HA 0.09 0.04 0.45 -0.75 4.18 4.01 2gk9B1 ILE 416 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 2gk9B1 ILE 416 HG12 -0.45 0.17 0.00 -0.04 1.49 1.17 2gk9B1 ILE 416 HG13 -0.15 -0.02 -0.20 -0.04 1.21 0.80 2gk9B1 ILE 416 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 2gk9B1 ILE 416 HD13 -1.45 -0.03 -0.14 -0.04 0.88 -0.78 2gk9B1 THR 417 H -0.06 0.43 -0.61 -0.55 8.28 7.48 2gk9B1 THR 417 HA -0.02 0.08 0.49 -0.75 4.39 4.19 2gk9B1 THR 417 HB -0.05 0.12 0.03 -0.04 4.32 4.37 2gk9B1 THR 417 HG23 -0.04 -0.04 0.00 -0.04 1.22 1.11