============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 48 0.840 6.575 -10.028 -16.568 -99.200 -91.000 PHE 49 1.000 8.150 -13.657 -13.844 -99.200 -91.000 TYR 50 0.840 17.717 -7.875 -13.084 -99.200 -91.000 PHE 60 1.000 20.119 -13.148 -13.310 -99.200 -91.000 PHE 63 1.000 23.417 -21.524 -7.553 -99.200 -91.000 TYR 66 0.840 25.881 -23.142 -20.992 -99.200 -91.000 TYR 92 0.840 24.510 -14.864 -17.303 -99.200 -91.000 HIS 96 0.900 22.862 -16.126 -27.425 -99.200 -91.000 PHE 98 1.000 22.328 -27.279 -24.691 -99.200 -91.000 HIS 105 0.900 24.418 -40.538 -23.358 -99.200 -91.000 PHE 108 1.000 16.975 -38.588 -25.237 -99.200 -91.000 TYR 118 0.840 11.780 -33.267 -2.078 -99.200 -91.000 TYR 119 0.840 12.032 -28.100 -4.264 -99.200 -91.000 TYR 121 0.840 7.463 -26.842 -9.667 -99.200 -91.000 TYR 123 0.840 -1.127 -27.723 -15.764 -99.200 -91.000 TYR 145 0.840 -0.545 -32.060 -22.599 -99.200 -91.000 TRP 155 1.040 6.715 -17.793 -46.993 -99.200 -91.000 TRP6 155 1.020 6.290 -19.007 -48.989 -99.200 -91.000 PHE 163 1.000 7.182 -27.308 -33.466 -99.200 -91.000 PHE 165 1.000 10.303 -34.285 -42.396 -99.200 -91.000 PHE 166 1.000 13.323 -29.998 -34.709 -99.200 -91.000 PHE 173 1.000 4.077 -41.466 -32.311 -99.200 -91.000 PHE 177 1.000 -3.369 -28.857 -27.487 -99.200 -91.000 PHE 183 1.000 -8.399 -12.662 -35.407 -99.200 -91.000 HIS 189 0.900 -4.548 -11.530 -38.603 -99.200 -91.000 PHE 193 1.000 -11.014 -18.471 -36.919 -99.200 -91.000 PHE 202 1.000 -7.964 -21.763 -33.990 -99.200 -91.000 TYR 214 0.840 -3.560 -6.891 -21.752 -99.200 -91.000 TYR 218 0.840 -2.244 -14.692 -23.980 -99.200 -91.000 PHE 225 1.000 -3.060 -26.891 -22.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k9hA1 LYS 4 HA -0.02 -0.07 0.18 -0.75 4.32 3.66 3k9hA1 LYS 5 H -0.03 0.22 0.16 -0.55 8.42 8.22 3k9hA1 LYS 5 HA -0.01 0.12 0.35 -0.75 4.32 4.03 3k9hA1 PRO 6 HA -0.03 0.26 0.52 -0.51 4.44 4.67 3k9hA1 PRO 6 HB2 0.06 -0.06 -0.20 -0.04 2.28 2.04 3k9hA1 PRO 6 HB3 0.10 -0.06 -0.14 -0.04 2.02 1.88 3k9hA1 PRO 6 HG2 0.06 0.04 0.04 -0.04 2.03 2.13 3k9hA1 PRO 6 HG3 0.08 -0.07 0.08 -0.04 2.03 2.09 3k9hA1 PRO 6 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 3k9hA1 PRO 6 HD3 0.01 0.13 0.16 -0.04 3.65 3.91 3k9hA1 LYS 7 H -0.14 0.63 0.29 -0.55 8.42 8.65 3k9hA1 LYS 7 HA 0.09 0.11 0.85 -0.75 4.32 4.61 3k9hA1 LYS 7 HB2 -0.37 0.06 0.29 -0.04 1.87 1.80 3k9hA1 LYS 7 HB3 0.37 -0.06 0.06 -0.04 1.79 2.11 3k9hA1 LYS 7 HG2 0.11 -0.01 0.02 -0.04 1.46 1.55 3k9hA1 LYS 7 HG3 -0.09 0.16 -0.03 -0.04 1.46 1.45 3k9hA1 LYS 7 HD2 -0.28 0.01 0.06 -0.04 1.69 1.44 3k9hA1 LYS 7 HD3 0.11 -0.05 0.02 -0.04 1.68 1.72 3k9hA1 LYS 7 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 3k9hA1 LYS 7 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3k9hA1 ILE 8 H 0.11 0.21 0.16 -0.55 8.25 8.18 3k9hA1 ILE 8 HA 0.15 0.19 0.78 -0.75 4.18 4.54 3k9hA1 ILE 8 HB 0.06 -0.00 0.18 -0.04 1.89 2.09 3k9hA1 ILE 8 HG12 0.07 -0.10 -0.32 -0.04 1.49 1.11 3k9hA1 ILE 8 HG13 0.06 0.14 -0.20 -0.04 1.21 1.17 3k9hA1 ILE 8 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 3k9hA1 ILE 8 HD13 0.05 0.05 -0.06 -0.04 0.88 0.88 3k9hA1 ILE 9 H 0.17 0.86 0.46 -0.55 8.25 9.20 3k9hA1 ILE 9 HA 0.27 0.25 0.95 -0.75 4.18 4.89 3k9hA1 ILE 9 HB 0.09 -0.08 0.15 -0.04 1.89 2.01 3k9hA1 ILE 9 HG12 0.46 0.03 -0.20 -0.04 1.49 1.74 3k9hA1 ILE 9 HG13 0.39 0.04 -0.26 -0.04 1.21 1.33 3k9hA1 ILE 9 HG23 0.02 -0.02 -0.30 -0.04 0.93 0.59 3k9hA1 ILE 9 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 3k9hA1 THR 10 H 0.16 0.68 0.38 -0.55 8.28 8.95 3k9hA1 THR 10 HA 0.08 0.13 0.99 -0.75 4.39 4.83 3k9hA1 THR 10 HB 0.15 0.06 0.13 -0.04 4.32 4.62 3k9hA1 THR 10 HG23 0.13 -0.03 -0.29 -0.04 1.22 0.98 3k9hA1 ILE 11 H 0.05 0.74 0.33 -0.55 8.25 8.81 3k9hA1 ILE 11 HA 0.01 0.33 1.05 -0.75 4.18 4.82 3k9hA1 ILE 11 HB 0.01 -0.19 0.15 -0.04 1.89 1.83 3k9hA1 ILE 11 HG12 0.01 0.04 -0.15 -0.04 1.49 1.34 3k9hA1 ILE 11 HG13 -0.02 -0.10 -0.08 -0.04 1.21 0.97 3k9hA1 ILE 11 HG23 -0.01 0.03 0.00 -0.04 0.93 0.91 3k9hA1 ILE 11 HD13 -0.05 0.04 -0.22 -0.04 0.88 0.62 3k9hA1 ALA 12 H -0.02 0.66 0.31 -0.55 8.40 8.81 3k9hA1 ALA 12 HA 0.05 0.07 0.86 -0.75 4.34 4.57 3k9hA1 ALA 12 HB3 0.13 0.01 -0.13 -0.04 1.41 1.38 3k9hA1 SER 13 H 0.03 0.36 0.12 -0.55 8.46 8.42 3k9hA1 SER 13 HA -0.08 0.12 0.45 -0.75 4.49 4.23 3k9hA1 SER 13 HB2 -0.02 0.32 0.15 -0.04 3.95 4.36 3k9hA1 SER 13 HB3 0.00 -0.15 -0.04 -0.04 3.93 3.71 3k9hA1 ILE 14 H 0.02 0.19 0.10 -0.55 8.25 8.01 3k9hA1 ILE 14 HA 0.03 0.08 0.48 -0.75 4.18 4.01 3k9hA1 ILE 14 HB 0.01 0.02 0.05 -0.04 1.89 1.94 3k9hA1 ILE 14 HG12 0.05 -0.00 0.02 -0.04 1.49 1.52 3k9hA1 ILE 14 HG13 0.04 0.02 -0.26 -0.04 1.21 0.97 3k9hA1 ILE 14 HG23 0.12 0.01 -0.09 -0.04 0.93 0.93 3k9hA1 ILE 14 HD13 0.04 0.01 0.01 -0.04 0.88 0.90 3k9hA1 LYS 15 H 0.02 0.05 -0.08 -0.55 8.42 7.86 3k9hA1 LYS 15 HA 0.02 0.19 0.95 -0.75 4.32 4.73 3k9hA1 LYS 15 HB2 0.04 -0.01 0.02 -0.04 1.87 1.88 3k9hA1 LYS 15 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 3k9hA1 LYS 15 HG2 0.04 -0.05 -0.04 -0.04 1.46 1.38 3k9hA1 LYS 15 HG3 0.03 0.19 -0.06 -0.04 1.46 1.58 3k9hA1 LYS 15 HD2 0.03 0.00 0.10 -0.04 1.69 1.78 3k9hA1 LYS 15 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.68 3k9hA1 LYS 15 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 3k9hA1 LYS 15 HE3 0.06 0.01 0.01 -0.04 2.99 3.03 3k9hA1 GLY 16 H 0.02 0.19 0.13 -0.55 8.43 8.23 3k9hA1 GLY 16 HA2 0.02 0.00 0.57 -0.51 4.01 4.08 3k9hA1 GLY 16 HA3 0.02 0.08 0.35 -0.51 4.01 3.94 3k9hA1 GLY 17 H 0.01 0.06 0.17 -0.55 8.43 8.13 3k9hA1 GLY 17 HA2 0.01 -0.04 0.35 -0.51 4.01 3.82 3k9hA1 GLY 17 HA3 0.01 0.17 0.39 -0.51 4.01 4.07 3k9hA1 VAL 18 H 0.02 0.10 -0.27 -0.55 8.24 7.54 3k9hA1 VAL 18 HA 0.03 0.24 0.63 -0.75 4.13 4.28 3k9hA1 VAL 18 HB 0.04 -0.04 -0.08 -0.04 2.12 2.00 3k9hA1 VAL 18 HG13 0.03 0.03 -0.19 -0.04 0.97 0.79 3k9hA1 VAL 18 HG23 0.02 0.02 -0.13 -0.04 0.95 0.81 3k9hA1 GLY 19 H 0.02 -0.01 -0.23 -0.55 8.43 7.66 3k9hA1 GLY 19 HA2 0.01 -0.04 0.21 -0.51 4.01 3.69 3k9hA1 GLY 19 HA3 0.05 0.23 0.47 -0.51 4.01 4.25 3k9hA1 LYS 20 H 0.01 0.00 -0.13 -0.55 8.42 7.76 3k9hA1 LYS 20 HA 0.01 0.25 0.41 -0.75 4.32 4.23 3k9hA1 LYS 20 HB2 0.01 0.16 -0.01 -0.04 1.87 1.99 3k9hA1 LYS 20 HB3 0.01 -0.20 0.11 -0.04 1.79 1.67 3k9hA1 LYS 20 HG2 0.01 -0.08 -0.37 -0.04 1.46 0.97 3k9hA1 LYS 20 HG3 0.01 0.11 -0.25 -0.04 1.46 1.29 3k9hA1 LYS 20 HD2 0.02 0.06 -0.03 -0.04 1.69 1.70 3k9hA1 LYS 20 HD3 0.02 0.02 -0.15 -0.04 1.68 1.53 3k9hA1 LYS 20 HE2 0.02 0.10 0.04 -0.04 2.99 3.10 3k9hA1 LYS 20 HE3 0.01 -0.16 0.02 -0.04 2.99 2.83 3k9hA1 SER 21 H -0.00 0.05 -0.03 -0.55 8.46 7.92 3k9hA1 SER 21 HA -0.02 0.14 0.43 -0.75 4.49 4.29 3k9hA1 SER 21 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 3k9hA1 SER 21 HB3 -0.02 0.02 -0.06 -0.04 3.93 3.83 3k9hA1 THR 22 H -0.04 -0.01 -0.28 -0.55 8.28 7.40 3k9hA1 THR 22 HA -0.17 0.09 0.37 -0.75 4.39 3.92 3k9hA1 THR 22 HB -0.03 -0.08 0.04 -0.04 4.32 4.21 3k9hA1 THR 22 HG23 -0.09 0.04 -0.12 -0.04 1.22 1.01 3k9hA1 SER 23 H -0.00 0.47 -0.34 -0.55 8.46 8.04 3k9hA1 SER 23 HA -0.13 0.00 0.29 -0.75 4.49 3.89 3k9hA1 SER 23 HB2 0.04 0.14 0.11 -0.04 3.95 4.20 3k9hA1 SER 23 HB3 0.15 -0.01 -0.06 -0.04 3.93 3.97 3k9hA1 ALA 24 H -0.04 0.34 -0.22 -0.55 8.40 7.93 3k9hA1 ALA 24 HA -0.05 0.08 0.37 -0.75 4.34 3.99 3k9hA1 ALA 24 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 3k9hA1 ILE 25 H -0.12 0.52 -0.16 -0.55 8.25 7.95 3k9hA1 ILE 25 HA -0.02 0.03 0.31 -0.75 4.18 3.75 3k9hA1 ILE 25 HB -0.33 0.07 0.14 -0.04 1.89 1.74 3k9hA1 ILE 25 HG12 -0.07 -0.00 -0.02 -0.04 1.49 1.36 3k9hA1 ILE 25 HG13 -0.12 0.05 0.02 -0.04 1.21 1.12 3k9hA1 ILE 25 HG23 -0.44 0.00 -0.18 -0.04 0.93 0.27 3k9hA1 ILE 25 HD13 -0.59 -0.03 -0.08 -0.04 0.88 0.13 3k9hA1 ILE 26 H -0.27 0.53 -0.07 -0.55 8.25 7.90 3k9hA1 ILE 26 HA -0.18 0.02 0.29 -0.75 4.18 3.56 3k9hA1 ILE 26 HB -0.81 0.04 0.07 -0.04 1.89 1.14 3k9hA1 ILE 26 HG12 -0.23 -0.01 -0.01 -0.04 1.49 1.20 3k9hA1 ILE 26 HG13 -0.33 0.05 0.06 -0.04 1.21 0.95 3k9hA1 ILE 26 HG23 -0.43 -0.00 -0.11 -0.04 0.93 0.35 3k9hA1 ILE 26 HD13 -0.39 -0.03 -0.10 -0.04 0.88 0.32 3k9hA1 LEU 27 H -0.16 0.71 -0.16 -0.55 8.37 8.21 3k9hA1 LEU 27 HA -0.07 0.02 0.37 -0.75 4.35 3.92 3k9hA1 LEU 27 HB2 -0.09 0.10 0.09 -0.04 1.64 1.69 3k9hA1 LEU 27 HB3 -0.14 -0.01 -0.08 -0.04 1.64 1.37 3k9hA1 LEU 27 HG 0.07 -0.06 0.00 -0.04 1.64 1.61 3k9hA1 LEU 27 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.64 3k9hA1 LEU 27 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 3k9hA1 ALA 28 H -0.07 0.59 -0.17 -0.55 8.40 8.20 3k9hA1 ALA 28 HA -0.06 0.02 0.31 -0.75 4.34 3.86 3k9hA1 ALA 28 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 3k9hA1 THR 29 H -0.04 0.47 -0.31 -0.55 8.28 7.85 3k9hA1 THR 29 HA 0.02 0.06 0.30 -0.75 4.39 4.02 3k9hA1 THR 29 HB -0.03 0.01 0.09 -0.04 4.32 4.35 3k9hA1 THR 29 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 3k9hA1 LEU 30 H -0.05 0.64 -0.05 -0.55 8.37 8.37 3k9hA1 LEU 30 HA -0.02 0.00 0.45 -0.75 4.35 4.03 3k9hA1 LEU 30 HB2 -0.05 0.09 0.11 -0.04 1.64 1.75 3k9hA1 LEU 30 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 3k9hA1 LEU 30 HG -0.05 0.21 0.08 -0.04 1.64 1.84 3k9hA1 LEU 30 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 3k9hA1 LEU 30 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 3k9hA1 LEU 31 H -0.07 0.59 -0.21 -0.55 8.37 8.13 3k9hA1 LEU 31 HA -0.08 0.01 0.38 -0.75 4.35 3.91 3k9hA1 LEU 31 HB2 -0.11 0.10 0.07 -0.04 1.64 1.66 3k9hA1 LEU 31 HB3 -0.16 -0.05 -0.08 -0.04 1.64 1.31 3k9hA1 LEU 31 HG -0.21 -0.00 -0.03 -0.04 1.64 1.35 3k9hA1 LEU 31 HD13 -0.41 -0.02 -0.15 -0.04 0.93 0.31 3k9hA1 LEU 31 HD23 -0.57 -0.00 -0.06 -0.04 0.89 0.22 3k9hA1 SER 32 H -0.01 0.41 -0.35 -0.55 8.46 7.97 3k9hA1 SER 32 HA 0.04 0.16 0.31 -0.75 4.49 4.25 3k9hA1 SER 32 HB2 0.02 0.10 0.00 -0.04 3.95 4.04 3k9hA1 SER 32 HB3 0.02 -0.04 0.04 -0.04 3.93 3.91 3k9hA1 LYS 33 H 0.00 0.34 -0.53 -0.55 8.42 7.68 3k9hA1 LYS 33 HA 0.01 -0.02 0.47 -0.75 4.32 4.03 3k9hA1 LYS 33 HB2 -0.00 0.22 0.13 -0.04 1.87 2.17 3k9hA1 LYS 33 HB3 0.00 -0.07 -0.01 -0.04 1.79 1.67 3k9hA1 LYS 33 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.42 3k9hA1 LYS 33 HG3 0.00 -0.09 0.04 -0.04 1.46 1.37 3k9hA1 LYS 33 HD2 0.00 0.28 0.05 -0.04 1.69 1.98 3k9hA1 LYS 33 HD3 0.00 -0.13 -0.06 -0.04 1.68 1.45 3k9hA1 LYS 33 HE2 0.01 -0.11 -0.03 -0.04 2.99 2.82 3k9hA1 LYS 33 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3k9hA1 ASN 34 H 0.02 0.36 -0.18 -0.55 8.53 8.18 3k9hA1 ASN 34 HA 0.02 0.15 0.84 -0.75 4.76 5.02 3k9hA1 ASN 34 HB2 0.03 0.04 0.01 -0.04 2.88 2.92 3k9hA1 ASN 34 HB3 0.03 -0.04 0.16 -0.04 2.79 2.91 3k9hA1 ASN 34 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 3k9hA1 ASN 34 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 3k9hA1 ASN 35 H 0.05 0.41 -0.02 -0.55 8.53 8.43 3k9hA1 ASN 35 HA 0.08 0.08 0.80 -0.75 4.76 4.98 3k9hA1 ASN 35 HB2 0.14 0.17 -0.18 -0.04 2.88 2.97 3k9hA1 ASN 35 HB3 0.26 -0.07 -0.04 -0.04 2.79 2.89 3k9hA1 ASN 35 HD21 0.13 -0.03 -0.10 -0.04 7.03 6.98 3k9hA1 ASN 35 HD22 0.06 0.28 -0.02 -0.04 7.74 8.02 3k9hA1 LYS 36 H 0.08 0.10 0.20 -0.55 8.42 8.24 3k9hA1 LYS 36 HA 0.09 0.34 0.99 -0.75 4.32 4.99 3k9hA1 LYS 36 HB2 -0.00 -0.05 0.23 -0.04 1.87 2.01 3k9hA1 LYS 36 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 3k9hA1 LYS 36 HG2 0.01 0.08 -0.03 -0.04 1.46 1.48 3k9hA1 LYS 36 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 3k9hA1 LYS 36 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 3k9hA1 LYS 36 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.55 3k9hA1 LYS 36 HE2 -0.01 0.04 0.06 -0.04 2.99 3.04 3k9hA1 LYS 36 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 3k9hA1 VAL 37 H 0.15 0.70 0.33 -0.55 8.24 8.87 3k9hA1 VAL 37 HA 0.18 0.29 1.04 -0.75 4.13 4.89 3k9hA1 VAL 37 HB 0.04 0.04 0.12 -0.04 2.12 2.27 3k9hA1 VAL 37 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.70 3k9hA1 VAL 37 HG23 0.11 0.03 -0.38 -0.04 0.95 0.67 3k9hA1 LEU 38 H -0.17 0.61 0.35 -0.55 8.37 8.61 3k9hA1 LEU 38 HA -0.30 0.14 0.82 -0.75 4.35 4.27 3k9hA1 LEU 38 HB2 -1.78 0.02 -0.06 -0.04 1.64 -0.22 3k9hA1 LEU 38 HB3 -0.49 -0.02 0.10 -0.04 1.64 1.19 3k9hA1 LEU 38 HG -0.21 0.02 -0.43 -0.04 1.64 0.98 3k9hA1 LEU 38 HD13 -0.23 -0.02 -0.27 -0.04 0.93 0.36 3k9hA1 LEU 38 HD23 -0.21 0.00 -0.17 -0.04 0.89 0.47 3k9hA1 LEU 39 H -0.13 0.84 0.32 -0.55 8.37 8.85 3k9hA1 LEU 39 HA -0.04 0.31 0.93 -0.75 4.35 4.80 3k9hA1 LEU 39 HB2 -0.07 0.11 0.08 -0.04 1.64 1.71 3k9hA1 LEU 39 HB3 -0.06 -0.12 0.14 -0.04 1.64 1.56 3k9hA1 LEU 39 HG 0.04 -0.17 -0.13 -0.04 1.64 1.34 3k9hA1 LEU 39 HD13 -0.00 0.04 -0.08 -0.04 0.93 0.85 3k9hA1 LEU 39 HD23 0.08 -0.01 -0.12 -0.04 0.89 0.81 3k9hA1 ILE 40 H -0.01 0.77 0.39 -0.55 8.25 8.85 3k9hA1 ILE 40 HA -0.01 0.14 0.97 -0.75 4.18 4.53 3k9hA1 ILE 40 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 3k9hA1 ILE 40 HG12 -0.04 0.03 -0.22 -0.04 1.49 1.22 3k9hA1 ILE 40 HG13 -0.05 0.04 -0.39 -0.04 1.21 0.78 3k9hA1 ILE 40 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.74 3k9hA1 ILE 40 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 3k9hA1 ASP 41 H 0.03 0.66 0.14 -0.55 8.40 8.68 3k9hA1 ASP 41 HA 0.04 0.00 0.72 -0.75 4.63 4.64 3k9hA1 ASP 41 HB2 0.07 0.08 0.06 -0.04 2.71 2.87 3k9hA1 ASP 41 HB3 0.07 0.06 0.26 -0.04 2.70 3.05 3k9hA1 MET 42 H 0.03 0.60 0.19 -0.55 8.47 8.74 3k9hA1 MET 42 HA 0.02 0.18 0.91 -0.75 4.52 4.88 3k9hA1 MET 42 HB2 0.04 0.15 0.15 -0.04 2.15 2.45 3k9hA1 MET 42 HB3 0.03 -0.08 0.18 -0.04 2.03 2.11 3k9hA1 MET 42 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.37 3k9hA1 MET 42 HG3 0.03 0.11 -0.09 -0.04 2.56 2.57 3k9hA1 MET 42 HE3 -0.03 -0.02 -0.02 -0.04 2.10 1.99 3k9hA1 ASP 43 H 0.03 0.00 -0.28 -0.55 8.40 7.59 3k9hA1 ASP 43 HA 0.00 0.12 0.69 -0.75 4.63 4.69 3k9hA1 ASP 43 HB2 0.02 0.13 -0.23 -0.04 2.71 2.59 3k9hA1 ASP 43 HB3 0.02 -0.22 0.02 -0.04 2.70 2.48 3k9hA1 THR 44 H -0.08 0.20 0.07 -0.55 8.28 7.92 3k9hA1 THR 44 HA -0.21 0.09 0.31 -0.75 4.39 3.84 3k9hA1 THR 44 HB -1.29 0.07 0.01 -0.04 4.32 3.07 3k9hA1 THR 44 HG23 -0.29 0.01 -0.09 -0.04 1.22 0.81 3k9hA1 GLN 45 H -0.03 -0.00 -0.27 -0.55 8.47 7.61 3k9hA1 GLN 45 HA 0.03 0.17 0.36 -0.75 4.36 4.16 3k9hA1 GLN 45 HB2 0.01 -0.14 -0.00 -0.04 2.15 1.98 3k9hA1 GLN 45 HB3 0.02 0.03 -0.04 -0.04 2.02 1.99 3k9hA1 GLN 45 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 3k9hA1 GLN 45 HG3 0.02 -0.02 0.03 -0.04 2.39 2.38 3k9hA1 GLN 45 HE21 0.02 0.08 0.01 -0.04 6.97 7.04 3k9hA1 GLN 45 HE22 0.02 -0.07 0.01 -0.04 7.69 7.61 3k9hA1 ALA 46 H 0.02 0.16 -0.37 -0.55 8.40 7.66 3k9hA1 ALA 46 HA 0.06 -0.05 0.26 -0.75 4.34 3.85 3k9hA1 ALA 46 HB3 0.09 0.11 -0.21 -0.04 1.41 1.35 3k9hA1 SER 47 H 0.03 -0.00 -0.31 -0.55 8.46 7.64 3k9hA1 SER 47 HA 0.04 0.21 0.38 -0.75 4.49 4.36 3k9hA1 SER 47 HB2 0.01 -0.09 -0.02 -0.04 3.95 3.81 3k9hA1 SER 47 HB3 0.01 0.08 -0.00 -0.04 3.93 3.97 3k9hA1 ILE 48 H 0.06 -0.00 -0.17 -0.55 8.25 7.59 3k9hA1 ILE 48 HA 0.07 0.17 0.49 -0.75 4.18 4.16 3k9hA1 ILE 48 HB 0.09 -0.11 0.06 -0.04 1.89 1.89 3k9hA1 ILE 48 HG12 0.02 0.12 -0.04 -0.04 1.49 1.54 3k9hA1 ILE 48 HG13 0.02 -0.19 -0.01 -0.04 1.21 0.99 3k9hA1 ILE 48 HG23 0.25 0.05 -0.21 -0.04 0.93 0.99 3k9hA1 ILE 48 HD13 0.03 0.02 -0.05 -0.04 0.88 0.84 3k9hA1 THR 49 H 0.12 -0.03 -0.19 -0.55 8.28 7.63 3k9hA1 THR 49 HA 0.16 0.11 0.31 -0.75 4.39 4.21 3k9hA1 THR 49 HB 0.13 0.13 0.13 -0.04 4.32 4.66 3k9hA1 THR 49 HG23 -0.03 0.08 -0.02 -0.04 1.22 1.21 3k9hA1 SER 50 H 0.11 0.36 -0.29 -0.55 8.46 8.08 3k9hA1 SER 50 HA 0.12 0.07 0.48 -0.75 4.49 4.41 3k9hA1 SER 50 HB2 0.04 -0.00 0.07 -0.04 3.95 4.02 3k9hA1 SER 50 HB3 0.06 0.16 0.16 -0.04 3.93 4.27 3k9hA1 TYR 51 H 0.13 0.40 -0.18 -0.55 8.29 8.09 3k9hA1 TYR 51 HA -0.13 0.02 0.49 -0.75 4.56 4.18 3k9hA1 TYR 51 HB2 -0.17 -0.03 0.16 -0.04 3.06 2.98 3k9hA1 TYR 51 HB3 -0.33 0.18 0.18 -0.04 2.98 2.96 3k9hA1 TYR 51 HD2 -1.22 0.01 -0.08 -0.04 7.15 5.82 3k9hA1 TYR 51 HE2 -0.37 0.01 -0.04 -0.04 6.85 6.41 3k9hA1 PHE 52 H 0.15 0.32 -0.42 -0.55 8.34 7.84 3k9hA1 PHE 52 HA -0.13 0.14 0.65 -0.75 4.62 4.53 3k9hA1 PHE 52 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 3k9hA1 PHE 52 HB3 -0.04 -0.04 0.11 -0.04 3.06 3.05 3k9hA1 PHE 52 HD2 0.06 0.06 -0.05 -0.04 7.28 7.30 3k9hA1 PHE 52 HE2 0.10 -0.02 -0.11 -0.04 7.38 7.31 3k9hA1 PHE 52 HZ 0.10 0.02 -0.11 -0.04 7.32 7.29 3k9hA1 TYR 53 H 0.11 0.41 -0.41 -0.55 8.29 7.85 3k9hA1 TYR 53 HA -0.10 0.01 0.33 -0.75 4.56 4.05 3k9hA1 TYR 53 HB2 -0.03 0.03 0.21 -0.04 3.06 3.23 3k9hA1 TYR 53 HB3 -0.03 0.06 0.14 -0.04 2.98 3.12 3k9hA1 TYR 53 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 3k9hA1 TYR 53 HE2 0.31 0.00 -0.02 -0.04 6.85 7.10 3k9hA1 GLU 54 H 0.03 0.20 -0.19 -0.55 8.60 8.09 3k9hA1 GLU 54 HA 0.02 0.05 0.38 -0.75 4.29 3.98 3k9hA1 GLU 54 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3k9hA1 GLU 54 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 3k9hA1 GLU 54 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.27 3k9hA1 GLU 54 HG3 0.02 -0.01 0.04 -0.04 2.34 2.35 3k9hA1 LYS 55 H -0.02 0.14 -0.12 -0.55 8.42 7.86 3k9hA1 LYS 55 HA -0.03 0.05 0.51 -0.75 4.32 4.09 3k9hA1 LYS 55 HB2 0.04 -0.04 0.16 -0.04 1.87 1.98 3k9hA1 LYS 55 HB3 0.07 0.11 0.19 -0.04 1.79 2.11 3k9hA1 LYS 55 HG2 0.02 0.22 0.13 -0.04 1.46 1.79 3k9hA1 LYS 55 HG3 -0.03 -0.02 -0.12 -0.04 1.46 1.25 3k9hA1 LYS 55 HD2 -0.02 -0.06 0.07 -0.04 1.69 1.64 3k9hA1 LYS 55 HD3 0.00 -0.06 0.06 -0.04 1.68 1.64 3k9hA1 LYS 55 HE2 0.00 0.12 -0.09 -0.04 2.99 2.98 3k9hA1 LYS 55 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.99 3k9hA1 ILE 56 H -0.12 0.52 -0.08 -0.55 8.25 8.01 3k9hA1 ILE 56 HA -0.12 0.05 0.36 -0.75 4.18 3.71 3k9hA1 ILE 56 HB -0.43 0.04 0.11 -0.04 1.89 1.57 3k9hA1 ILE 56 HG12 -0.15 -0.00 -0.04 -0.04 1.49 1.26 3k9hA1 ILE 56 HG13 -0.09 0.15 -0.05 -0.04 1.21 1.18 3k9hA1 ILE 56 HG23 -0.36 -0.02 -0.13 -0.04 0.93 0.38 3k9hA1 ILE 56 HD13 -0.27 -0.01 -0.07 -0.04 0.88 0.48 3k9hA1 GLU 57 H -0.42 0.72 -0.03 -0.55 8.60 8.32 3k9hA1 GLU 57 HA -0.16 0.01 0.52 -0.75 4.29 3.90 3k9hA1 GLU 57 HB2 -0.69 0.03 0.16 -0.04 2.09 1.55 3k9hA1 GLU 57 HB3 -0.16 0.07 0.17 -0.04 1.99 2.03 3k9hA1 GLU 57 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.24 3k9hA1 GLU 57 HG3 0.00 -0.04 0.05 -0.04 2.34 2.32 3k9hA1 LYS 58 H -0.09 0.54 -0.04 -0.55 8.42 8.27 3k9hA1 LYS 58 HA -0.02 0.00 0.43 -0.75 4.32 3.98 3k9hA1 LEU 59 H -0.06 0.34 -0.38 -0.55 8.37 7.73 3k9hA1 LEU 59 HA -0.02 0.07 0.57 -0.75 4.35 4.21 3k9hA1 LEU 59 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3k9hA1 LEU 59 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.62 3k9hA1 LEU 59 HG -0.04 0.15 0.04 -0.04 1.64 1.75 3k9hA1 LEU 59 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3k9hA1 LEU 59 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 3k9hA1 GLY 60 H -0.03 0.42 -0.47 -0.55 8.43 7.81 3k9hA1 GLY 60 HA2 0.01 0.03 0.32 -0.51 4.01 3.87 3k9hA1 GLY 60 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 3k9hA1 ILE 61 H 0.00 0.43 -0.06 -0.55 8.25 8.08 3k9hA1 ILE 61 HA 0.06 0.14 0.41 -0.75 4.18 4.04 3k9hA1 ILE 61 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 3k9hA1 ILE 61 HG12 -0.03 0.03 -0.03 -0.04 1.49 1.42 3k9hA1 ILE 61 HG13 -0.01 -0.02 -0.06 -0.04 1.21 1.08 3k9hA1 ILE 61 HG23 0.14 -0.04 -0.29 -0.04 0.93 0.71 3k9hA1 ILE 61 HD13 -0.01 0.04 -0.13 -0.04 0.88 0.74 3k9hA1 ASN 62 H 0.17 0.24 0.15 -0.55 8.53 8.54 3k9hA1 ASN 62 HA 0.07 0.09 0.69 -0.75 4.76 4.86 3k9hA1 ASN 62 HB2 0.12 0.15 0.15 -0.04 2.88 3.25 3k9hA1 ASN 62 HB3 0.26 0.02 0.25 -0.04 2.79 3.29 3k9hA1 ASN 62 HD21 -0.07 0.01 -0.01 -0.04 7.03 6.92 3k9hA1 ASN 62 HD22 0.02 0.07 0.04 -0.04 7.74 7.84 3k9hA1 PHE 63 H 0.45 0.39 -0.06 -0.55 8.34 8.56 3k9hA1 PHE 63 HA 0.07 0.31 0.46 -0.75 4.62 4.71 3k9hA1 PHE 63 HB2 0.06 0.01 0.02 -0.04 3.15 3.20 3k9hA1 PHE 63 HB3 0.05 0.06 -0.01 -0.04 3.06 3.12 3k9hA1 PHE 63 HD2 0.07 0.14 -0.04 -0.04 7.28 7.41 3k9hA1 PHE 63 HE2 0.20 0.01 -0.01 -0.04 7.38 7.54 3k9hA1 PHE 63 HZ 0.49 -0.01 -0.02 -0.04 7.32 7.74 3k9hA1 THR 64 H -0.58 0.10 -0.23 -0.55 8.28 7.02 3k9hA1 THR 64 HA -1.23 -0.01 0.43 -0.75 4.39 2.82 3k9hA1 THR 64 HB -0.33 -0.01 -0.01 -0.04 4.32 3.93 3k9hA1 THR 64 HG23 -0.23 0.02 -0.21 -0.04 1.22 0.76 3k9hA1 LYS 65 H -0.22 0.23 -0.35 -0.55 8.42 7.52 3k9hA1 LYS 65 HA -0.24 0.14 0.77 -0.75 4.32 4.24 3k9hA1 LYS 65 HB2 -0.28 -0.05 -0.04 -0.04 1.87 1.46 3k9hA1 LYS 65 HB3 -0.48 0.08 0.05 -0.04 1.79 1.41 3k9hA1 LYS 65 HG2 -1.28 0.03 -0.18 -0.04 1.46 -0.02 3k9hA1 LYS 65 HG3 -0.40 -0.01 0.02 -0.04 1.46 1.03 3k9hA1 LYS 65 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 3k9hA1 LYS 65 HD3 -0.37 0.01 -0.02 -0.04 1.68 1.26 3k9hA1 LYS 65 HE2 -0.29 0.01 -0.03 -0.04 2.99 2.64 3k9hA1 LYS 65 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.74 3k9hA1 PHE 66 H -0.00 0.29 -0.06 -0.55 8.34 8.01 3k9hA1 PHE 66 HA 0.03 0.10 0.75 -0.75 4.62 4.75 3k9hA1 PHE 66 HB2 0.05 0.00 0.09 -0.04 3.15 3.25 3k9hA1 PHE 66 HB3 0.04 0.01 -0.08 -0.04 3.06 3.00 3k9hA1 PHE 66 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.17 3k9hA1 PHE 66 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.29 3k9hA1 PHE 66 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 3k9hA1 ASN 67 H 0.12 0.23 0.02 -0.55 8.53 8.35 3k9hA1 ASN 67 HA 0.16 0.26 0.67 -0.75 4.76 5.10 3k9hA1 ASN 67 HB2 0.22 -0.06 -0.06 -0.04 2.88 2.94 3k9hA1 ASN 67 HB3 0.20 0.37 -0.35 -0.04 2.79 2.98 3k9hA1 ASN 67 HD21 0.17 0.01 -0.20 -0.04 7.03 6.97 3k9hA1 ASN 67 HD22 0.01 0.47 -0.23 -0.04 7.74 7.94 3k9hA1 ILE 68 H 0.12 0.69 0.21 -0.55 8.25 8.71 3k9hA1 ILE 68 HA 0.04 0.08 0.27 -0.75 4.18 3.82 3k9hA1 ILE 68 HB 0.05 0.12 -0.00 -0.04 1.89 2.02 3k9hA1 ILE 68 HG12 0.00 -0.00 -0.12 -0.04 1.49 1.33 3k9hA1 ILE 68 HG13 -0.05 -0.03 -0.10 -0.04 1.21 0.99 3k9hA1 ILE 68 HG23 0.07 0.01 0.12 -0.04 0.93 1.09 3k9hA1 ILE 68 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 3k9hA1 TYR 69 H 0.19 0.07 -0.18 -0.55 8.29 7.82 3k9hA1 TYR 69 HA -0.14 0.08 0.29 -0.75 4.56 4.03 3k9hA1 TYR 69 HB2 0.02 -0.09 -0.02 -0.04 3.06 2.92 3k9hA1 TYR 69 HB3 0.06 0.02 -0.09 -0.04 2.98 2.92 3k9hA1 TYR 69 HD2 -0.01 -0.02 -0.11 -0.04 7.15 6.98 3k9hA1 TYR 69 HE2 0.17 0.02 -0.10 -0.04 6.85 6.89 3k9hA1 GLU 70 H 0.08 0.18 -0.30 -0.55 8.60 8.01 3k9hA1 GLU 70 HA -0.18 0.06 0.41 -0.75 4.29 3.82 3k9hA1 GLU 70 HB2 0.02 0.03 0.01 -0.04 2.09 2.11 3k9hA1 GLU 70 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.88 3k9hA1 GLU 70 HG2 0.08 -0.15 -0.12 -0.04 2.34 2.10 3k9hA1 GLU 70 HG3 -0.05 0.33 -0.05 -0.04 2.34 2.53 3k9hA1 ILE 71 H 0.00 0.36 -0.23 -0.55 8.25 7.83 3k9hA1 ILE 71 HA 0.01 0.23 0.56 -0.75 4.18 4.22 3k9hA1 ILE 71 HB -0.01 0.07 0.11 -0.04 1.89 2.02 3k9hA1 ILE 71 HG12 0.06 -0.01 -0.24 -0.04 1.49 1.26 3k9hA1 ILE 71 HG13 0.06 0.06 -0.16 -0.04 1.21 1.13 3k9hA1 ILE 71 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 3k9hA1 ILE 71 HD13 0.05 -0.02 -0.14 -0.04 0.88 0.74 3k9hA1 LEU 72 H -0.12 0.56 -0.09 -0.55 8.37 8.17 3k9hA1 LEU 72 HA -0.08 0.03 0.29 -0.75 4.35 3.84 3k9hA1 LEU 72 HB2 -0.37 0.07 0.15 -0.04 1.64 1.45 3k9hA1 LEU 72 HB3 -0.42 -0.02 0.00 -0.04 1.64 1.16 3k9hA1 LEU 72 HG -0.19 0.11 0.01 -0.04 1.64 1.54 3k9hA1 LEU 72 HD13 -0.76 -0.05 -0.08 -0.04 0.93 0.00 3k9hA1 LEU 72 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.64 3k9hA1 LYS 73 H -0.25 0.36 -0.23 -0.55 8.42 7.74 3k9hA1 LYS 73 HA -0.07 0.12 0.55 -0.75 4.32 4.16 3k9hA1 LYS 73 HB2 -0.28 -0.05 0.05 -0.04 1.87 1.55 3k9hA1 LYS 73 HB3 -0.14 -0.00 0.10 -0.04 1.79 1.70 3k9hA1 LYS 73 HG2 -0.95 0.07 -0.04 -0.04 1.46 0.51 3k9hA1 LYS 73 HG3 -0.77 -0.07 -0.07 -0.04 1.46 0.50 3k9hA1 LYS 73 HD2 -0.02 0.08 -0.09 -0.04 1.69 1.62 3k9hA1 LYS 73 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 3k9hA1 LYS 73 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 3k9hA1 LYS 73 HE3 0.07 -0.00 -0.04 -0.04 2.99 2.97 3k9hA1 GLU 74 H -0.05 0.41 -0.64 -0.55 8.60 7.77 3k9hA1 GLU 74 HA -0.01 0.14 0.33 -0.75 4.29 4.00 3k9hA1 GLU 74 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 3k9hA1 GLU 74 HB3 0.01 -0.07 0.19 -0.04 1.99 2.07 3k9hA1 GLU 74 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 3k9hA1 GLU 74 HG3 0.02 0.06 -0.20 -0.04 2.34 2.18 3k9hA1 ASN 75 H -0.05 0.24 -0.22 -0.55 8.53 7.95 3k9hA1 ASN 75 HA -0.01 0.15 0.76 -0.75 4.76 4.90 3k9hA1 ASN 75 HB2 -0.06 -0.05 -0.00 -0.04 2.88 2.73 3k9hA1 ASN 75 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 3k9hA1 ASN 75 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.90 3k9hA1 ASN 75 HD22 -0.06 -0.06 -0.03 -0.04 7.74 7.55 3k9hA1 VAL 76 H 0.01 0.36 -0.06 -0.55 8.24 7.99 3k9hA1 VAL 76 HA 0.08 0.12 0.46 -0.75 4.13 4.04 3k9hA1 VAL 76 HB 0.29 -0.00 -0.00 -0.04 2.12 2.37 3k9hA1 VAL 76 HG13 -0.09 0.05 -0.24 -0.04 0.97 0.64 3k9hA1 VAL 76 HG23 0.12 -0.04 -0.36 -0.04 0.95 0.63 3k9hA1 ASP 77 H 0.09 0.14 0.05 -0.55 8.40 8.14 3k9hA1 ASP 77 HA 0.04 0.21 0.78 -0.75 4.63 4.91 3k9hA1 ASP 77 HB2 0.03 0.10 0.07 -0.04 2.71 2.87 3k9hA1 ASP 77 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 3k9hA1 ILE 78 H 0.04 0.26 0.13 -0.55 8.25 8.13 3k9hA1 ILE 78 HA 0.07 0.05 0.24 -0.75 4.18 3.79 3k9hA1 ILE 78 HB 0.05 0.05 0.06 -0.04 1.89 2.00 3k9hA1 ILE 78 HG12 0.09 0.00 -0.23 -0.04 1.49 1.31 3k9hA1 ILE 78 HG13 0.06 -0.06 -0.04 -0.04 1.21 1.13 3k9hA1 ILE 78 HG23 0.04 0.04 -0.02 -0.04 0.93 0.95 3k9hA1 ILE 78 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 3k9hA1 ASP 79 H 0.04 0.09 -0.31 -0.55 8.40 7.67 3k9hA1 ASP 79 HA 0.13 0.05 0.29 -0.75 4.63 4.35 3k9hA1 ASP 79 HB2 -0.01 -0.03 0.00 -0.04 2.71 2.64 3k9hA1 ASP 79 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.69 3k9hA1 SER 80 H 0.04 0.45 -0.49 -0.55 8.46 7.91 3k9hA1 SER 80 HA -0.13 0.13 0.47 -0.75 4.49 4.21 3k9hA1 SER 80 HB2 -0.41 -0.01 0.09 -0.04 3.95 3.58 3k9hA1 SER 80 HB3 -0.02 -0.09 0.04 -0.04 3.93 3.82 3k9hA1 THR 81 H 0.04 0.47 -0.33 -0.55 8.28 7.92 3k9hA1 THR 81 HA 0.04 0.18 0.58 -0.75 4.39 4.43 3k9hA1 THR 81 HB 0.13 -0.06 -0.13 -0.04 4.32 4.23 3k9hA1 THR 81 HG23 0.21 -0.00 -0.26 -0.04 1.22 1.13 3k9hA1 ILE 82 H 0.03 0.20 -0.23 -0.55 8.25 7.70 3k9hA1 ILE 82 HA 0.02 0.15 0.40 -0.75 4.18 4.00 3k9hA1 ILE 82 HB 0.11 0.08 0.07 -0.04 1.89 2.10 3k9hA1 ILE 82 HG12 0.09 -0.04 -0.16 -0.04 1.49 1.33 3k9hA1 ILE 82 HG13 0.09 0.00 -0.15 -0.04 1.21 1.12 3k9hA1 ILE 82 HG23 0.03 -0.04 -0.25 -0.04 0.93 0.64 3k9hA1 ILE 82 HD13 0.32 -0.01 -0.12 -0.04 0.88 1.04 3k9hA1 ILE 83 H -0.04 0.41 0.38 -0.55 8.25 8.45 3k9hA1 ILE 83 HA -0.05 0.20 0.95 -0.75 4.18 4.53 3k9hA1 ILE 83 HB -0.09 -0.12 0.11 -0.04 1.89 1.75 3k9hA1 ILE 83 HG12 -0.02 0.06 -0.25 -0.04 1.49 1.24 3k9hA1 ILE 83 HG13 -0.01 0.27 0.01 -0.04 1.21 1.43 3k9hA1 ILE 83 HG23 -0.07 0.01 -0.19 -0.04 0.93 0.63 3k9hA1 ILE 83 HD13 -0.04 -0.04 -0.05 -0.04 0.88 0.71 3k9hA1 ASN 84 H -0.06 0.23 0.10 -0.55 8.53 8.24 3k9hA1 ASN 84 HA -0.07 0.16 0.66 -0.75 4.76 4.75 3k9hA1 ASN 84 HB2 -0.06 -0.00 0.10 -0.04 2.88 2.88 3k9hA1 ASN 84 HB3 -0.05 0.01 0.22 -0.04 2.79 2.92 3k9hA1 ASN 84 HD21 -0.03 -0.03 -0.04 -0.04 7.03 6.88 3k9hA1 ASN 84 HD22 -0.04 0.00 0.01 -0.04 7.74 7.67 3k9hA1 VAL 85 H -0.18 0.40 0.37 -0.55 8.24 8.29 3k9hA1 VAL 85 HA -0.10 0.14 0.59 -0.75 4.13 4.01 3k9hA1 VAL 85 HB -0.32 -0.07 0.05 -0.04 2.12 1.74 3k9hA1 VAL 85 HG13 -0.24 0.01 -0.13 -0.04 0.97 0.57 3k9hA1 VAL 85 HG23 -0.93 0.01 -0.19 -0.04 0.95 -0.21 3k9hA1 ASP 86 H -0.09 0.49 0.12 -0.55 8.40 8.37 3k9hA1 ASP 86 HA 0.02 0.07 0.38 -0.75 4.63 4.35 3k9hA1 ASP 86 HB2 0.13 0.04 -0.31 -0.04 2.71 2.53 3k9hA1 ASP 86 HB3 0.04 0.05 -0.11 -0.04 2.70 2.64 3k9hA1 ASN 87 H 0.02 0.11 0.10 -0.55 8.53 8.21 3k9hA1 ASN 87 HA 0.00 -0.02 0.40 -0.75 4.76 4.38 3k9hA1 ASN 87 HB2 0.01 -0.04 0.14 -0.04 2.88 2.95 3k9hA1 ASN 87 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 3k9hA1 ASN 87 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 3k9hA1 ASN 87 HD22 0.00 -0.07 0.06 -0.04 7.74 7.69 3k9hA1 ASN 88 H -0.00 0.06 0.23 -0.55 8.53 8.27 3k9hA1 ASN 88 HA 0.01 -0.07 0.42 -0.75 4.76 4.37 3k9hA1 ASN 88 HB2 0.02 0.32 0.03 -0.04 2.88 3.21 3k9hA1 ASN 88 HB3 0.04 0.07 0.46 -0.04 2.79 3.32 3k9hA1 ASN 88 HD21 0.01 -0.12 -0.09 -0.04 7.03 6.80 3k9hA1 ASN 88 HD22 0.02 0.72 0.01 -0.04 7.74 8.44 3k9hA1 LEU 89 H -0.01 0.59 -0.35 -0.55 8.37 8.05 3k9hA1 LEU 89 HA 0.00 0.27 1.05 -0.75 4.35 4.92 3k9hA1 LEU 89 HB2 -0.00 0.16 -0.19 -0.04 1.64 1.57 3k9hA1 LEU 89 HB3 -0.06 -0.18 -0.07 -0.04 1.64 1.28 3k9hA1 LEU 89 HG -0.18 -0.03 -0.28 -0.04 1.64 1.11 3k9hA1 LEU 89 HD13 -0.03 0.04 -0.15 -0.04 0.93 0.75 3k9hA1 LEU 89 HD23 0.03 -0.03 -0.18 -0.04 0.89 0.67 3k9hA1 ASP 90 H -0.03 0.82 0.39 -0.55 8.40 9.03 3k9hA1 ASP 90 HA -0.10 0.29 1.04 -0.75 4.63 5.11 3k9hA1 ASP 90 HB2 0.01 0.07 0.06 -0.04 2.71 2.80 3k9hA1 ASP 90 HB3 -0.02 -0.07 -0.04 -0.04 2.70 2.52 3k9hA1 LEU 91 H -0.10 0.34 0.36 -0.55 8.37 8.42 3k9hA1 LEU 91 HA -0.11 0.30 1.02 -0.75 4.35 4.81 3k9hA1 LEU 91 HB2 -0.30 -0.00 -0.15 -0.04 1.64 1.14 3k9hA1 LEU 91 HB3 -0.17 0.05 0.09 -0.04 1.64 1.58 3k9hA1 LEU 91 HG -0.03 -0.03 -0.59 -0.04 1.64 0.94 3k9hA1 LEU 91 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 3k9hA1 LEU 91 HD23 -0.03 -0.03 -0.13 -0.04 0.89 0.66 3k9hA1 ILE 92 H -0.04 0.55 0.34 -0.55 8.25 8.55 3k9hA1 ILE 92 HA 0.03 0.43 0.85 -0.75 4.18 4.73 3k9hA1 ILE 92 HB 0.01 -0.13 0.21 -0.04 1.89 1.94 3k9hA1 ILE 92 HG12 0.03 0.11 -0.16 -0.04 1.49 1.44 3k9hA1 ILE 92 HG13 -0.02 -0.02 -0.17 -0.04 1.21 0.95 3k9hA1 ILE 92 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 3k9hA1 ILE 92 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 3k9hA1 PRO 93 HA 0.07 -0.03 0.39 -0.51 4.44 4.35 3k9hA1 PRO 93 HB2 0.15 0.10 0.03 -0.04 2.28 2.53 3k9hA1 PRO 93 HB3 -0.02 0.02 0.05 -0.04 2.02 2.04 3k9hA1 PRO 93 HG2 0.22 0.05 0.20 -0.04 2.03 2.46 3k9hA1 PRO 93 HG3 0.13 0.08 0.10 -0.04 2.03 2.30 3k9hA1 PRO 93 HD2 0.11 0.09 0.22 -0.04 3.68 4.06 3k9hA1 PRO 93 HD3 0.05 0.36 0.18 -0.04 3.65 4.20 3k9hA1 SER 94 H 0.13 0.01 0.27 -0.55 8.46 8.32 3k9hA1 SER 94 HA 0.14 0.07 0.86 -0.75 4.49 4.81 3k9hA1 SER 94 HB2 0.08 0.12 0.13 -0.04 3.95 4.23 3k9hA1 SER 94 HB3 0.11 -0.16 0.11 -0.04 3.93 3.96 3k9hA1 TYR 95 H 0.17 0.19 0.21 -0.55 8.29 8.31 3k9hA1 TYR 95 HA 0.15 0.19 0.58 -0.75 4.56 4.73 3k9hA1 TYR 95 HB2 0.17 0.23 -0.26 -0.04 3.06 3.16 3k9hA1 TYR 95 HB3 0.09 -0.08 -0.05 -0.04 2.98 2.90 3k9hA1 TYR 95 HD2 0.04 0.05 0.01 -0.04 7.15 7.21 3k9hA1 TYR 95 HE2 -0.06 0.07 0.01 -0.04 6.85 6.82 3k9hA1 LEU 96 H -1.08 0.25 0.13 -0.55 8.37 7.13 3k9hA1 LEU 96 HA -0.13 0.11 0.20 -0.75 4.35 3.78 3k9hA1 LEU 96 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 3k9hA1 LEU 96 HB3 -0.22 0.06 0.11 -0.04 1.64 1.55 3k9hA1 LEU 96 HG -0.20 0.06 0.00 -0.04 1.64 1.46 3k9hA1 LEU 96 HD13 -1.00 -0.00 0.05 -0.04 0.93 -0.07 3k9hA1 LEU 96 HD23 -0.24 0.01 -0.22 -0.04 0.89 0.39 3k9hA1 THR 97 H -0.36 0.11 -0.30 -0.55 8.28 7.17 3k9hA1 THR 97 HA -0.20 0.11 0.49 -0.75 4.39 4.04 3k9hA1 THR 97 HB -0.21 0.05 -0.01 -0.04 4.32 4.11 3k9hA1 THR 97 HG23 0.08 0.03 0.01 -0.04 1.22 1.29 3k9hA1 LEU 98 H -0.15 0.66 -0.19 -0.55 8.37 8.14 3k9hA1 LEU 98 HA -0.29 0.05 0.42 -0.75 4.35 3.77 3k9hA1 LEU 98 HB2 -0.00 -0.06 0.15 -0.04 1.64 1.68 3k9hA1 LEU 98 HB3 -0.13 0.04 0.01 -0.04 1.64 1.52 3k9hA1 LEU 98 HG -0.04 -0.05 -0.17 -0.04 1.64 1.34 3k9hA1 LEU 98 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 3k9hA1 LEU 98 HD23 -0.01 0.04 -0.30 -0.04 0.89 0.58 3k9hA1 HIS 99 H -0.12 0.46 -0.30 -0.55 8.41 7.92 3k9hA1 HIS 99 HA -0.03 -0.05 0.47 -0.75 4.63 4.27 3k9hA1 HIS 99 HB2 -0.12 0.27 0.15 -0.04 3.26 3.52 3k9hA1 HIS 99 HB3 -0.06 0.00 -0.03 -0.04 3.20 3.07 3k9hA1 HIS 99 HD2 -0.09 0.05 0.09 -0.04 6.97 6.98 3k9hA1 HIS 99 HE1 -0.02 -0.03 -0.02 -0.04 7.75 7.63 3k9hA1 ASN 100 H -0.20 0.50 -0.33 -0.55 8.53 7.95 3k9hA1 ASN 100 HA 0.02 0.07 0.53 -0.75 4.76 4.63 3k9hA1 ASN 100 HB2 -0.37 0.25 0.11 -0.04 2.88 2.83 3k9hA1 ASN 100 HB3 0.09 -0.02 -0.00 -0.04 2.79 2.82 3k9hA1 ASN 100 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3k9hA1 ASN 100 HD22 -0.03 0.03 0.03 -0.04 7.74 7.73 3k9hA1 PHE 101 H 0.13 0.52 -0.29 -0.55 8.34 8.15 3k9hA1 PHE 101 HA 0.24 0.07 0.23 -0.75 4.62 4.41 3k9hA1 PHE 101 HB2 0.23 -0.01 0.14 -0.04 3.15 3.47 3k9hA1 PHE 101 HB3 0.08 -0.04 0.11 -0.04 3.06 3.16 3k9hA1 PHE 101 HD2 0.15 -0.06 -0.05 -0.04 7.28 7.28 3k9hA1 PHE 101 HE2 0.06 0.04 -0.12 -0.04 7.38 7.31 3k9hA1 PHE 101 HZ 0.05 0.14 -0.02 -0.04 7.32 7.45 3k9hA1 SER 102 H 0.08 0.16 -0.12 -0.55 8.46 8.04 3k9hA1 SER 102 HA -0.18 -0.02 0.40 -0.75 4.49 3.94 3k9hA1 SER 102 HB2 -0.02 0.04 0.04 -0.04 3.95 3.97 3k9hA1 SER 102 HB3 0.01 -0.15 0.13 -0.04 3.93 3.88 3k9hA1 GLU 103 H 0.01 0.17 -0.30 -0.55 8.60 7.93 3k9hA1 GLU 103 HA -0.03 0.12 0.59 -0.75 4.29 4.22 3k9hA1 GLU 103 HB2 0.02 0.06 0.03 -0.04 2.09 2.16 3k9hA1 GLU 103 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 3k9hA1 GLU 103 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.20 3k9hA1 GLU 103 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 3k9hA1 ASP 104 H 0.01 0.21 -0.17 -0.55 8.40 7.90 3k9hA1 ASP 104 HA 0.05 -0.03 0.44 -0.75 4.63 4.33 3k9hA1 ASP 104 HB2 0.08 0.10 0.07 -0.04 2.71 2.92 3k9hA1 ASP 104 HB3 0.11 0.01 -0.13 -0.04 2.70 2.65 3k9hA1 LYS 105 H 0.02 0.12 0.16 -0.55 8.42 8.16 3k9hA1 LYS 105 HA -0.02 0.12 0.77 -0.75 4.32 4.44 3k9hA1 ILE 106 H -0.01 0.29 0.11 -0.55 8.25 8.09 3k9hA1 ILE 106 HA 0.02 0.15 0.79 -0.75 4.18 4.38 3k9hA1 ILE 106 HB 0.07 -0.06 -0.06 -0.04 1.89 1.80 3k9hA1 ILE 106 HG12 0.07 0.08 -0.14 -0.04 1.49 1.45 3k9hA1 ILE 106 HG13 0.06 -0.16 -0.84 -0.04 1.21 0.22 3k9hA1 ILE 106 HG23 0.09 0.09 -0.07 -0.04 0.93 1.00 3k9hA1 ILE 106 HD13 0.21 0.02 -0.13 -0.04 0.88 0.94 3k9hA1 GLU 107 H 0.01 0.18 0.10 -0.55 8.60 8.34 3k9hA1 GLU 107 HA -0.13 0.02 0.58 -0.75 4.29 4.00 3k9hA1 GLU 107 HB2 -0.03 0.02 0.14 -0.04 2.09 2.18 3k9hA1 GLU 107 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 3k9hA1 GLU 107 HG2 -0.49 -0.02 0.05 -0.04 2.34 1.83 3k9hA1 GLU 107 HG3 -0.14 -0.00 0.04 -0.04 2.34 2.20 3k9hA1 HIS 108 H -0.20 0.14 0.20 -0.55 8.41 8.00 3k9hA1 HIS 108 HA 0.14 0.02 0.34 -0.75 4.63 4.37 3k9hA1 HIS 108 HB2 0.09 0.22 -0.01 -0.04 3.26 3.52 3k9hA1 HIS 108 HB3 0.13 -0.01 0.13 -0.04 3.20 3.40 3k9hA1 HIS 108 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 3k9hA1 HIS 108 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 3k9hA1 LYS 109 H 0.07 0.18 -0.13 -0.55 8.42 7.98 3k9hA1 LYS 109 HA 0.14 0.13 0.08 -0.75 4.32 3.91 3k9hA1 LYS 109 HB2 0.01 0.29 0.10 -0.04 1.87 2.23 3k9hA1 LYS 109 HB3 -0.01 -0.06 0.07 -0.04 1.79 1.75 3k9hA1 LYS 109 HG2 -0.12 -0.07 -0.10 -0.04 1.46 1.13 3k9hA1 LYS 109 HG3 0.00 0.00 -0.01 -0.04 1.46 1.41 3k9hA1 LYS 109 HD2 -0.11 -0.03 0.08 -0.04 1.69 1.59 3k9hA1 LYS 109 HD3 -0.17 -0.07 0.03 -0.04 1.68 1.43 3k9hA1 LYS 109 HE2 -1.06 -0.20 -0.04 -0.04 2.99 1.65 3k9hA1 LYS 109 HE3 -0.40 -0.04 -0.02 -0.04 2.99 2.49 3k9hA1 ASP 110 H 0.09 0.06 -0.26 -0.55 8.40 7.74 3k9hA1 ASP 110 HA -0.03 0.06 0.30 -0.75 4.63 4.21 3k9hA1 ASP 110 HB2 -0.21 0.02 -0.00 -0.04 2.71 2.48 3k9hA1 ASP 110 HB3 -0.41 0.08 -0.01 -0.04 2.70 2.31 3k9hA1 PHE 111 H 0.24 0.46 -0.35 -0.55 8.34 8.15 3k9hA1 PHE 111 HA 0.05 0.18 0.58 -0.75 4.62 4.68 3k9hA1 PHE 111 HB2 0.06 0.09 0.04 -0.04 3.15 3.30 3k9hA1 PHE 111 HB3 0.02 -0.01 0.11 -0.04 3.06 3.15 3k9hA1 PHE 111 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.21 3k9hA1 PHE 111 HE2 0.02 0.04 -0.02 -0.04 7.38 7.37 3k9hA1 PHE 111 HZ 0.01 0.07 -0.02 -0.04 7.32 7.33 3k9hA1 LEU 112 H 0.16 0.35 -0.20 -0.55 8.37 8.13 3k9hA1 LEU 112 HA 0.12 0.09 0.45 -0.75 4.35 4.26 3k9hA1 LEU 112 HB2 0.15 -0.04 0.12 -0.04 1.64 1.83 3k9hA1 LEU 112 HB3 0.07 0.02 0.03 -0.04 1.64 1.73 3k9hA1 LEU 112 HG 0.19 0.04 0.03 -0.04 1.64 1.85 3k9hA1 LEU 112 HD13 0.29 0.03 0.04 -0.04 0.93 1.25 3k9hA1 LEU 112 HD23 0.11 0.02 -0.00 -0.04 0.89 0.98 3k9hA1 LEU 113 H 0.07 0.16 -0.11 -0.55 8.37 7.95 3k9hA1 LEU 113 HA 0.03 0.05 0.46 -0.75 4.35 4.13 3k9hA1 LEU 113 HB2 0.02 -0.07 0.01 -0.04 1.64 1.55 3k9hA1 LEU 113 HB3 0.04 0.18 -0.03 -0.04 1.64 1.79 3k9hA1 LEU 113 HG 0.04 0.10 -0.24 -0.04 1.64 1.49 3k9hA1 LEU 113 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 3k9hA1 LEU 113 HD23 0.03 0.00 -0.17 -0.04 0.89 0.71 3k9hA1 LYS 114 H 0.07 0.12 -0.25 -0.55 8.42 7.81 3k9hA1 LYS 114 HA 0.07 0.08 0.34 -0.75 4.32 4.05 3k9hA1 LYS 114 HB2 0.12 0.04 -0.01 -0.04 1.87 1.98 3k9hA1 LYS 114 HB3 0.22 0.04 0.04 -0.04 1.79 2.05 3k9hA1 LYS 114 HG2 0.10 -0.04 -0.17 -0.04 1.46 1.31 3k9hA1 LYS 114 HG3 0.10 0.06 0.05 -0.04 1.46 1.62 3k9hA1 LYS 114 HD2 0.24 0.21 0.03 -0.04 1.69 2.13 3k9hA1 LYS 114 HD3 0.32 -0.11 -0.02 -0.04 1.68 1.83 3k9hA1 LYS 114 HE2 0.08 -0.08 -0.01 -0.04 2.99 2.93 3k9hA1 LYS 114 HE3 0.08 0.04 0.02 -0.04 2.99 3.10 3k9hA1 THR 115 H 0.11 0.57 -0.15 -0.55 8.28 8.27 3k9hA1 THR 115 HA 0.05 0.05 0.47 -0.75 4.39 4.20 3k9hA1 THR 115 HB 0.07 0.05 0.15 -0.04 4.32 4.54 3k9hA1 THR 115 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3k9hA1 SER 116 H 0.05 0.59 -0.09 -0.55 8.46 8.47 3k9hA1 SER 116 HA 0.03 0.00 0.41 -0.75 4.49 4.18 3k9hA1 SER 116 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 3k9hA1 SER 116 HB3 0.03 0.06 0.16 -0.04 3.93 4.15 3k9hA1 LEU 117 H 0.04 0.77 -0.05 -0.55 8.37 8.58 3k9hA1 LEU 117 HA 0.05 -0.08 0.44 -0.75 4.35 4.00 3k9hA1 LEU 117 HB2 0.05 0.16 0.08 -0.04 1.64 1.88 3k9hA1 LEU 117 HB3 0.05 0.03 -0.02 -0.04 1.64 1.66 3k9hA1 LEU 117 HG 0.04 -0.03 -0.02 -0.04 1.64 1.59 3k9hA1 LEU 117 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3k9hA1 LEU 117 HD23 0.04 -0.03 -0.04 -0.04 0.89 0.82 3k9hA1 GLY 118 H 0.04 0.32 -0.53 -0.55 8.43 7.71 3k9hA1 GLY 118 HA2 0.03 0.06 0.53 -0.51 4.01 4.12 3k9hA1 GLY 118 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 3k9hA1 THR 119 H 0.03 0.39 -0.25 -0.55 8.28 7.90 3k9hA1 THR 119 HA 0.02 0.16 0.69 -0.75 4.39 4.50 3k9hA1 THR 119 HB 0.01 -0.11 0.08 -0.04 4.32 4.26 3k9hA1 THR 119 HG23 0.01 0.04 -0.01 -0.04 1.22 1.22 3k9hA1 LEU 120 H 0.04 0.23 -0.25 -0.55 8.37 7.84 3k9hA1 LEU 120 HA 0.02 -0.22 0.28 -0.75 4.35 3.68 3k9hA1 LEU 120 HB2 0.07 -0.08 0.07 -0.04 1.64 1.66 3k9hA1 LEU 120 HB3 0.07 0.27 0.11 -0.04 1.64 2.05 3k9hA1 LEU 120 HG 0.13 0.13 -0.22 -0.04 1.64 1.63 3k9hA1 LEU 120 HD13 0.20 -0.06 -0.10 -0.04 0.93 0.92 3k9hA1 LEU 120 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 3k9hA1 TYR 121 H -0.04 -0.03 0.18 -0.55 8.29 7.84 3k9hA1 TYR 121 HA -0.11 0.16 0.51 -0.75 4.56 4.37 3k9hA1 TYR 121 HB2 -0.22 0.02 0.14 -0.04 3.06 2.96 3k9hA1 TYR 121 HB3 -0.62 -0.11 0.15 -0.04 2.98 2.36 3k9hA1 TYR 121 HD2 -0.33 0.01 -0.00 -0.04 7.15 6.79 3k9hA1 TYR 121 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.80 3k9hA1 TYR 122 H -0.18 -0.06 -0.10 -0.55 8.29 7.40 3k9hA1 TYR 122 HA -0.33 0.06 0.13 -0.75 4.56 3.67 3k9hA1 TYR 122 HB2 0.06 -0.04 -0.08 -0.04 3.06 2.96 3k9hA1 TYR 122 HB3 -0.28 0.05 -0.10 -0.04 2.98 2.61 3k9hA1 TYR 122 HD2 0.02 0.02 -0.06 -0.04 7.15 7.10 3k9hA1 TYR 122 HE2 0.14 0.07 0.01 -0.04 6.85 7.03 3k9hA1 LYS 123 H -0.22 0.12 0.13 -0.55 8.42 7.90 3k9hA1 LYS 123 HA -0.04 0.20 0.70 -0.75 4.32 4.43 3k9hA1 LYS 123 HB2 -0.16 -0.09 0.09 -0.04 1.87 1.67 3k9hA1 LYS 123 HB3 -0.09 0.06 -0.12 -0.04 1.79 1.61 3k9hA1 LYS 123 HG2 -0.16 0.15 -0.15 -0.04 1.46 1.25 3k9hA1 LYS 123 HG3 -0.12 -0.04 -0.03 -0.04 1.46 1.23 3k9hA1 LYS 123 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.58 3k9hA1 LYS 123 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 3k9hA1 LYS 123 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.79 3k9hA1 LYS 123 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3k9hA1 TYR 124 H 0.14 0.25 0.09 -0.55 8.29 8.21 3k9hA1 TYR 124 HA 0.01 0.16 0.91 -0.75 4.56 4.88 3k9hA1 TYR 124 HB2 0.03 -0.02 -0.18 -0.04 3.06 2.85 3k9hA1 TYR 124 HB3 0.05 0.15 -0.04 -0.04 2.98 3.09 3k9hA1 TYR 124 HD2 0.03 0.04 -0.45 -0.04 7.15 6.73 3k9hA1 TYR 124 HE2 0.04 0.00 -0.28 -0.04 6.85 6.57 3k9hA1 ASP 125 H 0.14 0.41 0.30 -0.55 8.40 8.69 3k9hA1 ASP 125 HA -0.08 0.14 0.62 -0.75 4.63 4.55 3k9hA1 ASP 125 HB2 0.19 0.08 0.23 -0.04 2.71 3.16 3k9hA1 ASP 125 HB3 -0.02 0.02 0.08 -0.04 2.70 2.74 3k9hA1 TYR 126 H 0.25 0.39 0.25 -0.55 8.29 8.64 3k9hA1 TYR 126 HA 0.11 0.30 0.95 -0.75 4.56 5.17 3k9hA1 TYR 126 HB2 0.07 -0.07 0.01 -0.04 3.06 3.03 3k9hA1 TYR 126 HB3 0.07 0.01 -0.03 -0.04 2.98 2.99 3k9hA1 TYR 126 HD2 0.11 -0.00 -0.10 -0.04 7.15 7.13 3k9hA1 TYR 126 HE2 0.09 -0.00 -0.06 -0.04 6.85 6.83 3k9hA1 ILE 127 H 0.17 0.68 0.24 -0.55 8.25 8.79 3k9hA1 ILE 127 HA -0.03 0.21 0.83 -0.75 4.18 4.45 3k9hA1 ILE 127 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 3k9hA1 ILE 127 HG12 -0.10 -0.02 -0.10 -0.04 1.49 1.23 3k9hA1 ILE 127 HG13 0.08 -0.02 -0.38 -0.04 1.21 0.85 3k9hA1 ILE 127 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3k9hA1 ILE 127 HD13 0.06 0.02 -0.11 -0.04 0.88 0.81 3k9hA1 VAL 128 H -0.00 0.80 0.38 -0.55 8.24 8.87 3k9hA1 VAL 128 HA 0.05 0.32 1.05 -0.75 4.13 4.80 3k9hA1 VAL 128 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 3k9hA1 VAL 128 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3k9hA1 VAL 128 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 3k9hA1 ILE 129 H 0.05 0.80 0.39 -0.55 8.25 8.94 3k9hA1 ILE 129 HA 0.02 0.14 1.02 -0.75 4.18 4.61 3k9hA1 ILE 129 HB 0.06 -0.04 0.17 -0.04 1.89 2.04 3k9hA1 ILE 129 HG12 0.03 -0.04 -0.22 -0.04 1.49 1.22 3k9hA1 ILE 129 HG13 0.05 0.11 -0.23 -0.04 1.21 1.10 3k9hA1 ILE 129 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.82 3k9hA1 ILE 129 HD13 0.05 0.02 -0.13 -0.04 0.88 0.77 3k9hA1 ASP 130 H 0.03 0.54 0.40 -0.55 8.40 8.81 3k9hA1 ASP 130 HA 0.03 0.21 0.87 -0.75 4.63 4.98 3k9hA1 ASP 130 HB2 0.02 0.07 0.08 -0.04 2.71 2.84 3k9hA1 ASP 130 HB3 0.03 -0.19 0.19 -0.04 2.70 2.69 3k9hA1 THR 131 H 0.04 0.30 0.22 -0.55 8.28 8.29 3k9hA1 THR 131 HA 0.04 0.14 0.66 -0.75 4.39 4.48 3k9hA1 THR 131 HB 0.07 -0.05 0.08 -0.04 4.32 4.38 3k9hA1 THR 131 HG23 0.07 0.03 -0.26 -0.04 1.22 1.02 3k9hA1 ASN 132 H 0.04 0.15 0.16 -0.55 8.53 8.34 3k9hA1 ASN 132 HA 0.01 -0.03 0.58 -0.75 4.76 4.57 3k9hA1 ASN 132 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 3k9hA1 ASN 132 HB3 0.01 0.08 0.02 -0.04 2.79 2.87 3k9hA1 ASN 132 HD21 0.04 0.07 0.08 -0.04 7.03 7.18 3k9hA1 ASN 132 HD22 0.05 -0.04 0.07 -0.04 7.74 7.79 3k9hA1 PRO 133 HA 0.02 0.44 0.84 -0.51 4.44 5.23 3k9hA1 PRO 133 HB2 0.01 0.06 -0.25 -0.04 2.28 2.06 3k9hA1 PRO 133 HB3 0.02 0.07 -0.24 -0.04 2.02 1.82 3k9hA1 PRO 133 HG2 0.02 0.06 0.09 -0.04 2.03 2.16 3k9hA1 PRO 133 HG3 0.02 -0.13 0.05 -0.04 2.03 1.92 3k9hA1 PRO 133 HD2 0.02 0.03 0.17 -0.04 3.68 3.86 3k9hA1 PRO 133 HD3 0.02 0.04 0.21 -0.04 3.65 3.88 3k9hA1 SER 134 H 0.00 0.64 0.07 -0.55 8.46 8.62 3k9hA1 SER 134 HA -0.04 0.16 0.63 -0.75 4.49 4.50 3k9hA1 SER 134 HB2 -0.00 -0.13 -0.13 -0.04 3.95 3.65 3k9hA1 SER 134 HB3 -0.02 0.05 -0.07 -0.04 3.93 3.85 3k9hA1 LEU 135 H -0.14 0.23 0.05 -0.55 8.37 7.97 3k9hA1 LEU 135 HA -0.61 0.13 0.61 -0.75 4.35 3.72 3k9hA1 LEU 135 HB2 -0.30 -0.03 0.18 -0.04 1.64 1.45 3k9hA1 LEU 135 HB3 -0.79 0.07 0.19 -0.04 1.64 1.07 3k9hA1 LEU 135 HG -1.70 0.08 0.00 -0.04 1.64 -0.02 3k9hA1 LEU 135 HD13 -0.28 -0.01 -0.14 -0.04 0.93 0.46 3k9hA1 LEU 135 HD23 -0.15 0.00 -0.08 -0.04 0.89 0.62 3k9hA1 ASP 136 H -0.04 0.25 -0.03 -0.55 8.40 8.03 3k9hA1 ASP 136 HA 0.07 0.33 0.79 -0.75 4.63 5.06 3k9hA1 ASP 136 HB2 0.03 -0.00 0.14 -0.04 2.71 2.84 3k9hA1 ASP 136 HB3 0.01 0.03 -0.19 -0.04 2.70 2.51 3k9hA1 VAL 137 H 0.02 0.21 0.16 -0.55 8.24 8.08 3k9hA1 VAL 137 HA 0.05 0.16 0.51 -0.75 4.13 4.11 3k9hA1 VAL 137 HB -0.07 0.09 0.13 -0.04 2.12 2.23 3k9hA1 VAL 137 HG13 -0.22 0.03 -0.01 -0.04 0.97 0.73 3k9hA1 VAL 137 HG23 -0.11 0.03 -0.05 -0.04 0.95 0.79 3k9hA1 THR 138 H 0.14 0.05 -0.09 -0.55 8.28 7.83 3k9hA1 THR 138 HA 0.31 0.15 0.54 -0.75 4.39 4.64 3k9hA1 THR 138 HB 0.12 -0.11 0.13 -0.04 4.32 4.42 3k9hA1 THR 138 HG23 0.09 0.05 -0.05 -0.04 1.22 1.26 3k9hA1 LEU 139 H 0.10 0.03 -0.18 -0.55 8.37 7.78 3k9hA1 LEU 139 HA 0.10 0.05 0.40 -0.75 4.35 4.15 3k9hA1 LEU 139 HB2 0.06 0.03 0.21 -0.04 1.64 1.90 3k9hA1 LEU 139 HB3 0.10 0.11 0.15 -0.04 1.64 1.96 3k9hA1 LEU 139 HG 0.19 0.07 -0.20 -0.04 1.64 1.66 3k9hA1 LEU 139 HD13 0.20 -0.01 0.01 -0.04 0.93 1.09 3k9hA1 LEU 139 HD23 -0.25 0.01 -0.00 -0.04 0.89 0.61 3k9hA1 LYS 140 H 0.13 0.23 -0.35 -0.55 8.42 7.88 3k9hA1 LYS 140 HA 0.02 0.06 0.47 -0.75 4.32 4.12 3k9hA1 LYS 140 HB2 0.01 0.06 0.18 -0.04 1.87 2.08 3k9hA1 LYS 140 HB3 -0.11 0.03 0.05 -0.04 1.79 1.72 3k9hA1 LYS 140 HG2 -0.23 0.05 -0.02 -0.04 1.46 1.21 3k9hA1 LYS 140 HG3 0.20 0.06 -0.05 -0.04 1.46 1.63 3k9hA1 LYS 140 HD2 0.02 -0.09 -0.11 -0.04 1.69 1.46 3k9hA1 LYS 140 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 3k9hA1 LYS 140 HE2 -0.28 0.06 -0.05 -0.04 2.99 2.68 3k9hA1 LYS 140 HE3 -0.32 0.01 -0.08 -0.04 2.99 2.56 3k9hA1 ASN 141 H 0.08 0.36 -0.09 -0.55 8.53 8.33 3k9hA1 ASN 141 HA -0.03 0.34 0.47 -0.75 4.76 4.78 3k9hA1 ASN 141 HB2 0.15 0.03 0.26 -0.04 2.88 3.28 3k9hA1 ASN 141 HB3 0.07 -0.10 0.02 -0.04 2.79 2.74 3k9hA1 ASN 141 HD21 0.26 0.31 0.03 -0.04 7.03 7.59 3k9hA1 ASN 141 HD22 0.22 0.30 0.11 -0.04 7.74 8.34 3k9hA1 ALA 142 H 0.07 0.40 -0.22 -0.55 8.40 8.10 3k9hA1 ALA 142 HA 0.05 0.02 0.37 -0.75 4.34 4.02 3k9hA1 ALA 142 HB3 0.08 0.00 0.02 -0.04 1.41 1.46 3k9hA1 LEU 143 H 0.06 0.56 -0.05 -0.55 8.37 8.39 3k9hA1 LEU 143 HA 0.07 0.01 0.34 -0.75 4.35 4.02 3k9hA1 LEU 143 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 3k9hA1 LEU 143 HB3 0.02 0.01 -0.03 -0.04 1.64 1.60 3k9hA1 LEU 143 HG 0.13 0.09 0.06 -0.04 1.64 1.87 3k9hA1 LEU 143 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.80 3k9hA1 LEU 143 HD23 0.21 -0.02 -0.08 -0.04 0.89 0.96 3k9hA1 LEU 144 H -0.05 0.59 -0.08 -0.55 8.37 8.28 3k9hA1 LEU 144 HA -0.02 0.08 0.41 -0.75 4.35 4.07 3k9hA1 LEU 144 HB2 -0.20 0.11 0.06 -0.04 1.64 1.57 3k9hA1 LEU 144 HB3 -0.15 -0.05 0.10 -0.04 1.64 1.50 3k9hA1 LEU 144 HG -0.18 -0.03 0.07 -0.04 1.64 1.46 3k9hA1 LEU 144 HD13 -0.77 -0.01 -0.10 -0.04 0.93 0.01 3k9hA1 LEU 144 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 3k9hA1 CYS 145 H 0.02 0.25 -0.87 -0.55 8.50 7.36 3k9hA1 CYS 145 HA 0.05 0.07 0.73 -0.75 4.58 4.68 3k9hA1 CYS 145 HB2 0.04 0.31 0.08 -0.04 2.97 3.37 3k9hA1 CYS 145 HB3 0.05 -0.11 -0.16 -0.04 2.97 2.71 3k9hA1 SER 146 H 0.04 0.47 -0.07 -0.55 8.46 8.35 3k9hA1 SER 146 HA 0.05 0.01 0.22 -0.75 4.49 4.02 3k9hA1 SER 146 HB2 0.07 0.05 0.10 -0.04 3.95 4.13 3k9hA1 SER 146 HB3 0.09 -0.01 0.06 -0.04 3.93 4.03 3k9hA1 ASP 147 H -0.00 0.51 0.44 -0.55 8.40 8.80 3k9hA1 ASP 147 HA -0.20 0.18 0.90 -0.75 4.63 4.77 3k9hA1 ASP 147 HB2 -0.45 -0.05 0.17 -0.04 2.71 2.34 3k9hA1 ASP 147 HB3 -0.81 -0.00 0.15 -0.04 2.70 2.00 3k9hA1 TYR 148 H 0.12 0.38 0.43 -0.55 8.29 8.67 3k9hA1 TYR 148 HA 0.24 0.31 0.94 -0.75 4.56 5.30 3k9hA1 TYR 148 HB2 0.38 -0.11 -0.07 -0.04 3.06 3.22 3k9hA1 TYR 148 HB3 0.62 0.03 0.04 -0.04 2.98 3.63 3k9hA1 TYR 148 HD2 0.35 -0.01 -0.10 -0.04 7.15 7.36 3k9hA1 TYR 148 HE2 0.13 -0.00 -0.01 -0.04 6.85 6.93 3k9hA1 VAL 149 H 0.37 0.61 0.35 -0.55 8.24 9.02 3k9hA1 VAL 149 HA 0.19 0.20 0.95 -0.75 4.13 4.72 3k9hA1 VAL 149 HB 0.16 -0.03 0.10 -0.04 2.12 2.32 3k9hA1 VAL 149 HG13 0.08 -0.02 -0.17 -0.04 0.97 0.81 3k9hA1 VAL 149 HG23 0.23 -0.00 -0.22 -0.04 0.95 0.91 3k9hA1 ILE 150 H 0.07 0.63 0.34 -0.55 8.25 8.74 3k9hA1 ILE 150 HA 0.12 0.24 0.89 -0.75 4.18 4.68 3k9hA1 ILE 150 HB -0.06 -0.07 0.03 -0.04 1.89 1.74 3k9hA1 ILE 150 HG12 -0.08 0.10 -0.17 -0.04 1.49 1.29 3k9hA1 ILE 150 HG13 -0.06 -0.06 -0.38 -0.04 1.21 0.67 3k9hA1 ILE 150 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 3k9hA1 ILE 150 HD13 -0.71 0.00 -0.17 -0.04 0.88 -0.04 3k9hA1 ILE 151 H 0.00 0.68 0.21 -0.55 8.25 8.59 3k9hA1 ILE 151 HA -0.09 0.43 1.08 -0.75 4.18 4.84 3k9hA1 ILE 151 HB -0.09 -0.02 0.19 -0.04 1.89 1.93 3k9hA1 ILE 151 HG12 -0.43 0.03 -0.22 -0.04 1.49 0.83 3k9hA1 ILE 151 HG13 -0.22 0.06 -0.23 -0.04 1.21 0.78 3k9hA1 ILE 151 HG23 -0.15 -0.01 -0.12 -0.04 0.93 0.62 3k9hA1 ILE 151 HD13 -0.71 -0.03 -0.12 -0.04 0.88 -0.02 3k9hA1 PRO 152 HA 0.00 0.21 0.81 -0.51 4.44 4.95 3k9hA1 PRO 152 HB2 0.02 0.06 -0.20 -0.04 2.28 2.13 3k9hA1 PRO 152 HB3 0.02 0.02 -0.03 -0.04 2.02 1.99 3k9hA1 PRO 152 HG2 0.01 -0.18 -0.10 -0.04 2.03 1.72 3k9hA1 PRO 152 HG3 0.01 0.05 -0.05 -0.04 2.03 2.00 3k9hA1 PRO 152 HD2 -0.03 0.28 0.27 -0.04 3.68 4.16 3k9hA1 PRO 152 HD3 -0.02 0.18 -0.12 -0.04 3.65 3.65 3k9hA1 MET 153 H 0.04 0.64 0.45 -0.55 8.47 9.06 3k9hA1 MET 153 HA 0.03 0.04 0.76 -0.75 4.52 4.60 3k9hA1 MET 153 HB2 0.04 -0.03 0.06 -0.04 2.15 2.18 3k9hA1 MET 153 HB3 0.01 0.03 -0.20 -0.04 2.03 1.83 3k9hA1 MET 153 HG2 0.04 0.20 0.03 -0.04 2.63 2.86 3k9hA1 MET 153 HG3 0.08 -0.06 -0.11 -0.04 2.56 2.43 3k9hA1 MET 153 HE3 0.04 -0.01 -0.08 -0.04 2.10 2.01 3k9hA1 THR 154 H 0.05 0.12 0.18 -0.55 8.28 8.08 3k9hA1 THR 154 HA 0.12 0.31 0.93 -0.75 4.39 5.00 3k9hA1 THR 154 HB 0.08 0.03 0.02 -0.04 4.32 4.40 3k9hA1 THR 154 HG23 0.07 0.03 -0.22 -0.04 1.22 1.05 3k9hA1 ALA 155 H -0.03 0.24 0.04 -0.55 8.40 8.10 3k9hA1 ALA 155 HA -0.05 0.11 0.56 -0.75 4.34 4.22 3k9hA1 ALA 155 HB3 -0.42 0.02 0.07 -0.04 1.41 1.04 3k9hA1 GLU 156 H -0.03 0.41 0.02 -0.55 8.60 8.46 3k9hA1 GLU 156 HA -0.09 0.17 0.78 -0.75 4.29 4.40 3k9hA1 GLU 156 HB2 0.01 0.03 -0.07 -0.04 2.09 2.02 3k9hA1 GLU 156 HB3 0.00 0.02 0.10 -0.04 1.99 2.06 3k9hA1 GLU 156 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.27 3k9hA1 GLU 156 HG3 -0.03 -0.11 -0.47 -0.04 2.34 1.70 3k9hA1 LYS 157 H -0.10 0.15 0.13 -0.55 8.42 8.04 3k9hA1 LYS 157 HA -0.37 0.02 0.49 -0.75 4.32 3.71 3k9hA1 LYS 157 HB2 -0.26 0.01 0.17 -0.04 1.87 1.75 3k9hA1 LYS 157 HB3 -0.74 0.05 0.03 -0.04 1.79 1.09 3k9hA1 LYS 157 HG2 -0.46 -0.00 0.07 -0.04 1.46 1.03 3k9hA1 LYS 157 HG3 -0.48 0.05 0.05 -0.04 1.46 1.04 3k9hA1 LYS 157 HD2 -1.97 0.06 0.01 -0.04 1.69 -0.25 3k9hA1 LYS 157 HD3 -1.92 -0.09 0.09 -0.04 1.68 -0.29 3k9hA1 LYS 157 HE2 -0.50 -0.01 0.05 -0.04 2.99 2.49 3k9hA1 LYS 157 HE3 -0.59 0.06 0.03 -0.04 2.99 2.44 3k9hA1 TRP 158 H -0.36 0.11 0.24 -0.55 7.97 7.41 3k9hA1 TRP 158 HA -0.00 -0.03 0.32 -0.75 4.62 4.15 3k9hA1 TRP 158 HB2 -0.00 0.22 0.16 -0.04 3.23 3.57 3k9hA1 TRP 158 HB3 -0.00 -0.03 0.12 -0.04 3.23 3.28 3k9hA1 TRP 158 HD1 -0.01 0.11 -0.16 -0.04 7.22 7.12 3k9hA1 TRP 158 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.14 3k9hA1 TRP 158 HE3 -0.01 -0.08 0.04 -0.04 7.59 7.50 3k9hA1 TRP 158 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 3k9hA1 TRP 158 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.12 3k9hA1 TRP 158 HH2 -0.01 0.04 0.00 -0.04 7.19 7.18 3k9hA1 ALA 159 H 0.02 0.29 -0.02 -0.55 8.40 8.15 3k9hA1 ALA 159 HA 0.08 0.10 0.43 -0.75 4.34 4.20 3k9hA1 ALA 159 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3k9hA1 VAL 160 H 0.05 0.09 -0.01 -0.55 8.24 7.82 3k9hA1 VAL 160 HA 0.05 0.15 0.40 -0.75 4.13 3.98 3k9hA1 VAL 160 HB 0.06 -0.08 0.11 -0.04 2.12 2.17 3k9hA1 VAL 160 HG13 0.04 0.03 -0.09 -0.04 0.97 0.92 3k9hA1 VAL 160 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 3k9hA1 GLU 161 H 0.16 0.02 -0.24 -0.55 8.60 7.99 3k9hA1 GLU 161 HA 0.10 0.07 0.24 -0.75 4.29 3.95 3k9hA1 GLU 161 HB2 0.28 0.04 0.05 -0.04 2.09 2.42 3k9hA1 GLU 161 HB3 0.09 0.06 0.01 -0.04 1.99 2.10 3k9hA1 GLU 161 HG2 0.29 0.06 0.02 -0.04 2.34 2.67 3k9hA1 GLU 161 HG3 0.15 0.05 0.02 -0.04 2.34 2.53 3k9hA1 SER 162 H 0.12 0.38 -0.43 -0.55 8.46 7.99 3k9hA1 SER 162 HA 0.07 0.04 0.46 -0.75 4.49 4.30 3k9hA1 SER 162 HB2 0.07 -0.11 0.07 -0.04 3.95 3.93 3k9hA1 SER 162 HB3 0.10 0.13 0.12 -0.04 3.93 4.25 3k9hA1 LEU 163 H 0.08 0.42 -0.15 -0.55 8.37 8.17 3k9hA1 LEU 163 HA 0.09 0.02 0.49 -0.75 4.35 4.19 3k9hA1 LEU 163 HB2 0.06 0.16 0.25 -0.04 1.64 2.07 3k9hA1 LEU 163 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 3k9hA1 LEU 163 HG 0.03 -0.03 0.02 -0.04 1.64 1.61 3k9hA1 LEU 163 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 3k9hA1 LEU 163 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 3k9hA1 ASP 164 H 0.09 0.44 -0.04 -0.55 8.40 8.33 3k9hA1 ASP 164 HA 0.11 0.05 0.45 -0.75 4.63 4.49 3k9hA1 ASP 164 HB2 0.06 0.10 0.07 -0.04 2.71 2.90 3k9hA1 ASP 164 HB3 0.08 0.00 0.04 -0.04 2.70 2.77 3k9hA1 LEU 165 H 0.09 0.42 -0.33 -0.55 8.37 8.00 3k9hA1 LEU 165 HA 0.07 0.03 0.37 -0.75 4.35 4.06 3k9hA1 LEU 165 HB2 0.03 0.09 0.16 -0.04 1.64 1.87 3k9hA1 LEU 165 HB3 0.08 0.11 0.16 -0.04 1.64 1.95 3k9hA1 LEU 165 HG 0.02 -0.02 -0.10 -0.04 1.64 1.50 3k9hA1 LEU 165 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 3k9hA1 LEU 165 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 3k9hA1 PHE 166 H 0.24 0.58 -0.08 -0.55 8.34 8.52 3k9hA1 PHE 166 HA 0.04 -0.02 0.41 -0.75 4.62 4.30 3k9hA1 PHE 166 HB2 0.01 -0.03 0.10 -0.04 3.15 3.20 3k9hA1 PHE 166 HB3 0.05 0.13 0.12 -0.04 3.06 3.32 3k9hA1 PHE 166 HD2 0.01 -0.01 -0.21 -0.04 7.28 7.03 3k9hA1 PHE 166 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.23 3k9hA1 PHE 166 HZ 0.07 0.03 -0.13 -0.04 7.32 7.24 3k9hA1 ASN 167 H 0.24 0.60 -0.15 -0.55 8.53 8.68 3k9hA1 ASN 167 HA 0.16 0.03 0.32 -0.75 4.76 4.51 3k9hA1 ASN 167 HB2 0.14 0.04 0.16 -0.04 2.88 3.18 3k9hA1 ASN 167 HB3 0.08 -0.01 0.00 -0.04 2.79 2.82 3k9hA1 ASN 167 HD21 0.08 -0.01 -0.05 -0.04 7.03 7.00 3k9hA1 ASN 167 HD22 0.09 -0.05 -0.08 -0.04 7.74 7.65 3k9hA1 PHE 168 H 0.25 0.67 -0.13 -0.55 8.34 8.58 3k9hA1 PHE 168 HA -0.00 0.00 0.34 -0.75 4.62 4.20 3k9hA1 PHE 168 HB2 0.03 0.08 0.14 -0.04 3.15 3.36 3k9hA1 PHE 168 HB3 0.04 0.10 0.11 -0.04 3.06 3.27 3k9hA1 PHE 168 HD2 0.02 0.01 -0.07 -0.04 7.28 7.19 3k9hA1 PHE 168 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.31 3k9hA1 PHE 168 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.26 3k9hA1 PHE 169 H 0.22 0.39 -0.42 -0.55 8.34 7.97 3k9hA1 PHE 169 HA -0.03 -0.00 0.28 -0.75 4.62 4.11 3k9hA1 PHE 169 HB2 -0.06 0.03 0.12 -0.04 3.15 3.19 3k9hA1 PHE 169 HB3 -0.33 0.22 0.15 -0.04 3.06 3.06 3k9hA1 PHE 169 HD2 -0.22 0.03 -0.09 -0.04 7.28 6.97 3k9hA1 PHE 169 HE2 -0.09 0.02 -0.13 -0.04 7.38 7.14 3k9hA1 PHE 169 HZ -0.06 0.04 -0.26 -0.04 7.32 7.00 3k9hA1 VAL 170 H -0.05 0.42 -0.19 -0.55 8.24 7.87 3k9hA1 VAL 170 HA -0.18 0.01 0.39 -0.75 4.13 3.60 3k9hA1 VAL 170 HB -0.04 0.10 0.15 -0.04 2.12 2.29 3k9hA1 VAL 170 HG13 -0.06 0.02 -0.16 -0.04 0.97 0.73 3k9hA1 VAL 170 HG23 -0.15 0.03 -0.04 -0.04 0.95 0.76 3k9hA1 ARG 171 H -0.17 0.66 -0.01 -0.55 8.46 8.39 3k9hA1 ARG 171 HA -0.30 0.08 0.40 -0.75 4.34 3.78 3k9hA1 ARG 171 HB2 -0.34 0.12 0.16 -0.04 1.90 1.80 3k9hA1 ARG 171 HB3 -0.34 -0.04 -0.06 -0.04 1.80 1.32 3k9hA1 ARG 171 HG2 -0.17 0.02 0.04 -0.04 1.67 1.53 3k9hA1 ARG 171 HG3 -0.15 -0.07 -0.03 -0.04 1.67 1.38 3k9hA1 ARG 171 HD2 -0.14 -0.04 0.00 -0.04 3.22 3.01 3k9hA1 ARG 171 HD3 -0.19 -0.03 0.01 -0.04 3.22 2.97 3k9hA1 LYS 172 H -0.33 0.42 -0.36 -0.55 8.42 7.60 3k9hA1 LYS 172 HA -0.26 0.00 0.46 -0.75 4.32 3.77 3k9hA1 LYS 172 HB2 -0.30 0.15 0.16 -0.04 1.87 1.85 3k9hA1 LYS 172 HB3 -0.32 0.04 -0.03 -0.04 1.79 1.45 3k9hA1 LYS 172 HG2 -0.13 -0.04 0.02 -0.04 1.46 1.26 3k9hA1 LYS 172 HG3 -0.18 -0.03 0.07 -0.04 1.46 1.28 3k9hA1 LYS 172 HD2 0.13 -0.06 -0.01 -0.04 1.69 1.71 3k9hA1 LYS 172 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.60 3k9hA1 LYS 172 HE2 -0.10 0.06 -0.00 -0.04 2.99 2.91 3k9hA1 LYS 172 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.98 3k9hA1 LEU 173 H -0.28 0.38 -0.29 -0.55 8.37 7.63 3k9hA1 LEU 173 HA -0.17 0.04 0.63 -0.75 4.35 4.10 3k9hA1 LEU 173 HB2 -0.20 0.13 0.11 -0.04 1.64 1.64 3k9hA1 LEU 173 HB3 -0.15 -0.04 0.11 -0.04 1.64 1.52 3k9hA1 LEU 173 HG -0.50 0.11 0.02 -0.04 1.64 1.23 3k9hA1 LEU 173 HD13 -0.26 -0.04 -0.03 -0.04 0.93 0.57 3k9hA1 LEU 173 HD23 -0.25 -0.02 0.00 -0.04 0.89 0.58 3k9hA1 ASN 174 H -0.19 0.37 -0.65 -0.55 8.53 7.52 3k9hA1 ASN 174 HA -0.16 0.08 0.30 -0.75 4.76 4.23 3k9hA1 ASN 174 HB2 0.00 0.12 -0.13 -0.04 2.88 2.84 3k9hA1 ASN 174 HB3 0.06 -0.07 0.19 -0.04 2.79 2.93 3k9hA1 ASN 174 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 3k9hA1 ASN 174 HD22 -0.01 -0.01 -0.11 -0.04 7.74 7.58 3k9hA1 LEU 175 H -0.23 0.22 -0.14 -0.55 8.37 7.68 3k9hA1 LEU 175 HA 0.06 0.20 0.75 -0.75 4.35 4.60 3k9hA1 LEU 175 HB2 -0.10 -0.03 -0.09 -0.04 1.64 1.37 3k9hA1 LEU 175 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 3k9hA1 LEU 175 HG -0.07 0.08 -0.36 -0.04 1.64 1.26 3k9hA1 LEU 175 HD13 -0.04 -0.00 -0.22 -0.04 0.93 0.63 3k9hA1 LEU 175 HD23 0.04 0.04 -0.09 -0.04 0.89 0.84 3k9hA1 PHE 176 H 0.20 0.25 -0.04 -0.55 8.34 8.20 3k9hA1 PHE 176 HA -0.00 0.11 0.72 -0.75 4.62 4.69 3k9hA1 PHE 176 HB2 -0.00 0.03 0.15 -0.04 3.15 3.28 3k9hA1 PHE 176 HB3 -0.00 -0.01 0.08 -0.04 3.06 3.08 3k9hA1 PHE 176 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.12 3k9hA1 PHE 176 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 3k9hA1 PHE 176 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 3k9hA1 LEU 177 H 0.01 0.16 -0.15 -0.55 8.37 7.83 3k9hA1 LEU 177 HA 0.06 0.32 0.67 -0.75 4.35 4.65 3k9hA1 LEU 177 HB2 0.06 -0.12 -0.09 -0.04 1.64 1.45 3k9hA1 LEU 177 HB3 0.10 0.08 -0.28 -0.04 1.64 1.50 3k9hA1 LEU 177 HG 0.03 -0.14 -0.24 -0.04 1.64 1.26 3k9hA1 LEU 177 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 3k9hA1 LEU 177 HD23 0.02 0.08 -0.32 -0.04 0.89 0.64 3k9hA1 PRO 178 HA -0.08 0.00 0.68 -0.51 4.44 4.53 3k9hA1 PRO 178 HB2 0.14 -0.04 0.08 -0.04 2.28 2.42 3k9hA1 PRO 178 HB3 -0.11 0.04 0.09 -0.04 2.02 2.00 3k9hA1 PRO 178 HG2 0.43 0.07 0.17 -0.04 2.03 2.67 3k9hA1 PRO 178 HG3 0.15 0.03 0.12 -0.04 2.03 2.28 3k9hA1 PRO 178 HD2 0.08 0.41 0.41 -0.04 3.68 4.55 3k9hA1 PRO 178 HD3 0.08 0.23 0.28 -0.04 3.65 4.20 3k9hA1 ILE 179 H -0.16 0.17 0.15 -0.55 8.25 7.86 3k9hA1 ILE 179 HA 0.04 0.19 0.96 -0.75 4.18 4.62 3k9hA1 ILE 179 HB 0.00 -0.05 0.13 -0.04 1.89 1.94 3k9hA1 ILE 179 HG12 0.23 -0.04 -0.15 -0.04 1.49 1.49 3k9hA1 ILE 179 HG13 0.09 0.12 -0.52 -0.04 1.21 0.86 3k9hA1 ILE 179 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.61 3k9hA1 ILE 179 HD13 0.20 -0.02 -0.08 -0.04 0.88 0.94 3k9hA1 PHE 180 H 0.21 0.89 0.36 -0.55 8.34 9.25 3k9hA1 PHE 180 HA 0.07 0.29 0.76 -0.75 4.62 4.99 3k9hA1 PHE 180 HB2 0.06 -0.08 0.14 -0.04 3.15 3.24 3k9hA1 PHE 180 HB3 0.06 0.02 0.06 -0.04 3.06 3.15 3k9hA1 PHE 180 HD2 0.20 0.13 -0.02 -0.04 7.28 7.54 3k9hA1 PHE 180 HE2 0.18 0.04 -0.07 -0.04 7.38 7.49 3k9hA1 PHE 180 HZ -0.01 0.12 -0.12 -0.04 7.32 7.27 3k9hA1 LEU 181 H 0.17 0.57 0.36 -0.55 8.37 8.91 3k9hA1 LEU 181 HA 0.05 0.22 1.00 -0.75 4.35 4.87 3k9hA1 LEU 181 HB2 0.23 -0.05 0.06 -0.04 1.64 1.84 3k9hA1 LEU 181 HB3 0.13 -0.03 0.00 -0.04 1.64 1.71 3k9hA1 LEU 181 HG 0.07 0.11 -0.27 -0.04 1.64 1.50 3k9hA1 LEU 181 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3k9hA1 LEU 181 HD23 0.00 0.05 -0.22 -0.04 0.89 0.67 3k9hA1 ILE 182 H 0.02 0.67 0.34 -0.55 8.25 8.73 3k9hA1 ILE 182 HA -0.14 0.23 0.93 -0.75 4.18 4.43 3k9hA1 ILE 182 HB -0.04 -0.10 0.05 -0.04 1.89 1.75 3k9hA1 ILE 182 HG12 -0.15 0.08 -0.20 -0.04 1.49 1.18 3k9hA1 ILE 182 HG13 -0.07 -0.04 -0.47 -0.04 1.21 0.59 3k9hA1 ILE 182 HG23 -0.14 -0.01 -0.34 -0.04 0.93 0.40 3k9hA1 ILE 182 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 3k9hA1 ILE 183 H 0.06 0.63 0.32 -0.55 8.25 8.71 3k9hA1 ILE 183 HA 0.14 0.37 1.11 -0.75 4.18 5.05 3k9hA1 ILE 183 HB 0.25 -0.05 0.19 -0.04 1.89 2.24 3k9hA1 ILE 183 HG12 0.21 0.05 -0.12 -0.04 1.49 1.59 3k9hA1 ILE 183 HG13 0.43 0.03 -0.08 -0.04 1.21 1.55 3k9hA1 ILE 183 HG23 0.42 -0.01 -0.08 -0.04 0.93 1.22 3k9hA1 ILE 183 HD13 0.28 -0.01 -0.12 -0.04 0.88 0.99 3k9hA1 THR 184 H 0.10 0.51 0.25 -0.55 8.28 8.59 3k9hA1 THR 184 HA 0.05 0.14 0.80 -0.75 4.39 4.62 3k9hA1 THR 184 HB 0.06 -0.10 0.05 -0.04 4.32 4.28 3k9hA1 THR 184 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 3k9hA1 ARG 185 H 0.07 0.19 0.05 -0.55 8.46 8.21 3k9hA1 ARG 185 HA 0.05 -0.02 0.20 -0.75 4.34 3.82 3k9hA1 PHE 186 H 0.16 0.55 -0.24 -0.55 8.34 8.26 3k9hA1 PHE 186 HA -0.55 0.03 0.23 -0.75 4.62 3.57 3k9hA1 PHE 186 HB2 -0.02 0.15 -0.15 -0.04 3.15 3.09 3k9hA1 PHE 186 HB3 -0.08 -0.07 -0.33 -0.04 3.06 2.54 3k9hA1 PHE 186 HD2 -0.01 -0.04 -0.19 -0.04 7.28 7.00 3k9hA1 PHE 186 HE2 -0.04 0.01 -0.16 -0.04 7.38 7.15 3k9hA1 PHE 186 HZ -0.22 0.01 -0.13 -0.04 7.32 6.94 3k9hA1 LYS 187 H -2.07 0.20 0.23 -0.55 8.42 6.23 3k9hA1 LYS 187 HA -0.45 0.15 0.66 -0.75 4.32 3.92 3k9hA1 LYS 187 HB2 -0.28 -0.10 0.04 -0.04 1.87 1.49 3k9hA1 LYS 187 HB3 -0.22 0.03 0.01 -0.04 1.79 1.57 3k9hA1 LYS 187 HG2 -0.17 0.09 -0.11 -0.04 1.46 1.23 3k9hA1 LYS 187 HG3 -0.17 0.14 -0.18 -0.04 1.46 1.22 3k9hA1 LYS 187 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 3k9hA1 LYS 187 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 3k9hA1 LYS 187 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3k9hA1 LYS 187 HE3 0.02 0.06 -0.01 -0.04 2.99 3.01 3k9hA1 LYS 188 H -0.28 0.20 0.04 -0.55 8.42 7.83 3k9hA1 LYS 188 HA -0.31 0.11 0.55 -0.75 4.32 3.92 3k9hA1 ASN 189 H -0.22 0.44 0.17 -0.55 8.53 8.37 3k9hA1 ASN 189 HA -0.06 0.25 0.74 -0.75 4.76 4.94 3k9hA1 ASN 189 HB2 -0.03 -0.02 0.14 -0.04 2.88 2.93 3k9hA1 ASN 189 HB3 -0.07 0.06 -0.23 -0.04 2.79 2.50 3k9hA1 ASN 189 HD21 0.09 0.04 0.02 -0.04 7.03 7.13 3k9hA1 ASN 189 HD22 0.00 0.08 -0.02 -0.04 7.74 7.77 3k9hA1 ARG 190 H -0.02 0.19 0.16 -0.55 8.46 8.24 3k9hA1 ARG 190 HA -0.01 0.14 0.30 -0.75 4.34 4.02 3k9hA1 THR 191 H -0.03 0.11 0.01 -0.55 8.28 7.82 3k9hA1 THR 191 HA -0.06 0.10 0.27 -0.75 4.39 3.94 3k9hA1 THR 191 HB -0.11 0.04 0.08 -0.04 4.32 4.29 3k9hA1 THR 191 HG23 -0.06 0.00 0.09 -0.04 1.22 1.21 3k9hA1 HIS 192 H 0.03 0.07 -0.19 -0.55 8.41 7.78 3k9hA1 HIS 192 HA 0.07 0.03 0.56 -0.75 4.63 4.54 3k9hA1 HIS 192 HB2 -0.22 0.09 0.20 -0.04 3.26 3.30 3k9hA1 HIS 192 HB3 0.07 0.03 0.07 -0.04 3.20 3.32 3k9hA1 HIS 192 HD2 0.25 0.04 0.04 -0.04 6.97 7.25 3k9hA1 HIS 192 HE1 -0.09 0.09 0.07 -0.04 7.75 7.78 3k9hA1 LYS 193 H 0.08 0.36 -0.22 -0.55 8.42 8.08 3k9hA1 LYS 193 HA 0.15 0.04 0.48 -0.75 4.32 4.24 3k9hA1 THR 194 H 0.03 0.38 -0.09 -0.55 8.28 8.06 3k9hA1 THR 194 HA 0.03 0.08 0.48 -0.75 4.39 4.23 3k9hA1 THR 194 HB -0.02 0.12 0.17 -0.04 4.32 4.55 3k9hA1 THR 194 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 3k9hA1 LEU 195 H 0.04 0.36 -0.09 -0.55 8.37 8.14 3k9hA1 LEU 195 HA 0.00 0.02 0.47 -0.75 4.35 4.10 3k9hA1 LEU 195 HB2 0.00 -0.03 0.12 -0.04 1.64 1.69 3k9hA1 LEU 195 HB3 0.10 0.06 0.15 -0.04 1.64 1.91 3k9hA1 LEU 195 HG 0.06 0.05 -0.25 -0.04 1.64 1.46 3k9hA1 LEU 195 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 3k9hA1 LEU 195 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.75 3k9hA1 PHE 196 H 0.25 0.69 -0.06 -0.55 8.34 8.67 3k9hA1 PHE 196 HA -0.14 -0.01 0.32 -0.75 4.62 4.04 3k9hA1 PHE 196 HB2 0.18 -0.01 0.10 -0.04 3.15 3.38 3k9hA1 PHE 196 HB3 0.08 0.04 0.15 -0.04 3.06 3.29 3k9hA1 PHE 196 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.03 3k9hA1 PHE 196 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 3k9hA1 PHE 196 HZ 0.05 0.06 -0.05 -0.04 7.32 7.34 3k9hA1 GLU 197 H 0.13 0.49 -0.28 -0.55 8.60 8.39 3k9hA1 GLU 197 HA 0.04 0.04 0.38 -0.75 4.29 4.00 3k9hA1 GLU 197 HB2 0.04 0.08 0.13 -0.04 2.09 2.30 3k9hA1 GLU 197 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 3k9hA1 GLU 197 HG2 0.14 0.27 0.13 -0.04 2.34 2.83 3k9hA1 GLU 197 HG3 0.07 -0.07 -0.00 -0.04 2.34 2.29 3k9hA1 ILE 198 H -0.04 0.33 -0.18 -0.55 8.25 7.81 3k9hA1 ILE 198 HA -0.06 0.06 0.55 -0.75 4.18 3.98 3k9hA1 ILE 198 HB -0.05 0.11 0.19 -0.04 1.89 2.10 3k9hA1 ILE 198 HG12 -0.02 -0.02 0.05 -0.04 1.49 1.46 3k9hA1 ILE 198 HG13 -0.02 0.03 0.07 -0.04 1.21 1.25 3k9hA1 ILE 198 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 3k9hA1 ILE 198 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 3k9hA1 LEU 199 H -0.23 0.50 -0.12 -0.55 8.37 7.98 3k9hA1 LEU 199 HA -0.19 0.03 0.36 -0.75 4.35 3.80 3k9hA1 LEU 199 HB2 -0.36 0.11 0.07 -0.04 1.64 1.43 3k9hA1 LEU 199 HB3 -0.82 0.00 -0.08 -0.04 1.64 0.70 3k9hA1 LEU 199 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 3k9hA1 LEU 199 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 3k9hA1 LEU 199 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.79 3k9hA1 LYS 200 H -0.66 0.59 -0.11 -0.55 8.42 7.69 3k9hA1 LYS 200 HA -1.09 -0.01 0.16 -0.75 4.32 2.62 3k9hA1 THR 201 H -0.20 0.17 -0.55 -0.55 8.28 7.15 3k9hA1 THR 201 HA -0.05 0.14 0.54 -0.75 4.39 4.26 3k9hA1 THR 201 HB -0.03 -0.05 0.09 -0.04 4.32 4.29 3k9hA1 THR 201 HG23 -0.04 -0.01 -0.02 -0.04 1.22 1.11 3k9hA1 LYS 202 H -0.10 0.58 -0.13 -0.55 8.42 8.22 3k9hA1 LYS 202 HA 0.00 0.02 0.74 -0.75 4.32 4.33 3k9hA1 LYS 202 HB2 0.05 0.05 0.13 -0.04 1.87 2.07 3k9hA1 LYS 202 HB3 0.03 -0.12 0.08 -0.04 1.79 1.74 3k9hA1 LYS 202 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 3k9hA1 LYS 202 HG3 -0.06 0.13 0.15 -0.04 1.46 1.64 3k9hA1 LYS 202 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 3k9hA1 LYS 202 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 3k9hA1 LYS 202 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 3k9hA1 LYS 202 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.86 3k9hA1 ASP 203 H 0.03 0.11 0.18 -0.55 8.40 8.18 3k9hA1 ASP 203 HA 0.07 0.17 0.50 -0.75 4.63 4.61 3k9hA1 ASP 203 HB2 0.04 -0.01 0.15 -0.04 2.71 2.85 3k9hA1 ASP 203 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 3k9hA1 ARG 204 H 0.04 -0.02 -0.19 -0.55 8.46 7.74 3k9hA1 ARG 204 HA 0.18 0.23 0.53 -0.75 4.34 4.52 3k9hA1 ARG 204 HB2 -0.04 -0.01 0.08 -0.04 1.90 1.88 3k9hA1 ARG 204 HB3 -0.39 -0.01 0.01 -0.04 1.80 1.36 3k9hA1 ARG 204 HG2 -0.05 -0.11 0.06 -0.04 1.67 1.53 3k9hA1 ARG 204 HG3 -0.19 -0.01 0.06 -0.04 1.67 1.49 3k9hA1 ARG 204 HD2 -0.35 0.08 -0.10 -0.04 3.22 2.81 3k9hA1 ARG 204 HD3 -0.03 -0.05 -0.22 -0.04 3.22 2.88 3k9hA1 PHE 205 H 0.21 0.36 -0.49 -0.55 8.34 7.87 3k9hA1 PHE 205 HA 0.04 -0.09 0.72 -0.75 4.62 4.53 3k9hA1 PHE 205 HB2 -0.06 -0.03 0.03 -0.04 3.15 3.06 3k9hA1 PHE 205 HB3 -0.06 0.30 0.05 -0.04 3.06 3.32 3k9hA1 PHE 205 HD2 -0.10 0.07 -0.13 -0.04 7.28 7.07 3k9hA1 PHE 205 HE2 -0.12 -0.03 -0.10 -0.04 7.38 7.08 3k9hA1 PHE 205 HZ -0.03 -0.08 -0.13 -0.04 7.32 7.04 3k9hA1 LEU 206 H -0.49 0.57 0.40 -0.55 8.37 8.31 3k9hA1 LEU 206 HA -0.19 0.24 0.73 -0.75 4.35 4.37 3k9hA1 LEU 206 HB2 -0.23 -0.00 0.07 -0.04 1.64 1.44 3k9hA1 LEU 206 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.41 3k9hA1 LEU 206 HG 0.11 0.01 -0.03 -0.04 1.64 1.69 3k9hA1 LEU 206 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.62 3k9hA1 LEU 206 HD23 -0.04 0.04 -0.22 -0.04 0.89 0.63 3k9hA1 GLY 207 H -1.48 0.12 0.20 -0.55 8.43 6.72 3k9hA1 GLY 207 HA2 -0.47 0.03 0.27 -0.51 4.01 3.34 3k9hA1 GLY 207 HA3 -0.31 0.23 0.83 -0.51 4.01 4.25 3k9hA1 THR 208 H -0.16 0.29 0.18 -0.55 8.28 8.04 3k9hA1 THR 208 HA -0.09 0.24 1.06 -0.75 4.39 4.85 3k9hA1 THR 208 HB -0.54 -0.02 -0.07 -0.04 4.32 3.65 3k9hA1 THR 208 HG23 -0.23 -0.01 -0.16 -0.04 1.22 0.77 3k9hA1 ILE 209 H -0.05 0.66 0.28 -0.55 8.25 8.58 3k9hA1 ILE 209 HA -0.11 0.14 0.80 -0.75 4.18 4.25 3k9hA1 ILE 209 HB -0.10 -0.14 0.14 -0.04 1.89 1.75 3k9hA1 ILE 209 HG12 -0.33 -0.03 -0.35 -0.04 1.49 0.75 3k9hA1 ILE 209 HG13 -0.70 -0.03 -0.13 -0.04 1.21 0.32 3k9hA1 ILE 209 HG23 -0.06 0.05 -0.06 -0.04 0.93 0.82 3k9hA1 ILE 209 HD13 -0.74 0.05 -0.24 -0.04 0.88 -0.08 3k9hA1 SER 210 H 0.04 0.15 0.03 -0.55 8.46 8.13 3k9hA1 SER 210 HA 0.16 0.13 0.33 -0.75 4.49 4.36 3k9hA1 SER 210 HB2 0.07 -0.03 -0.09 -0.04 3.95 3.86 3k9hA1 SER 210 HB3 0.07 0.09 0.07 -0.04 3.93 4.12 3k9hA1 GLU 211 H 0.01 0.50 0.07 -0.55 8.60 8.63 3k9hA1 GLU 211 HA 0.02 -0.01 0.59 -0.75 4.29 4.13 3k9hA1 GLU 211 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.10 3k9hA1 GLU 211 HB3 -0.02 0.01 0.07 -0.04 1.99 2.01 3k9hA1 GLU 211 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 3k9hA1 GLU 211 HG3 -0.01 -0.05 -0.23 -0.04 2.34 2.01 3k9hA1 ARG 212 H -0.01 0.22 0.08 -0.55 8.46 8.19 3k9hA1 ARG 212 HA 0.01 0.11 0.54 -0.75 4.34 4.25 3k9hA1 GLU 213 H -0.01 0.17 -0.03 -0.55 8.60 8.18 3k9hA1 GLU 213 HA -0.03 0.06 -0.05 -0.75 4.29 3.51 3k9hA1 ASN 228 HA -0.06 0.01 0.18 -0.75 4.76 4.14 3k9hA1 LYS 229 H -0.27 0.11 0.14 -0.55 8.42 7.85 3k9hA1 LYS 229 HA -0.16 0.15 0.53 -0.75 4.32 4.09 3k9hA1 ASP 230 H -0.09 0.15 0.20 -0.55 8.40 8.11 3k9hA1 ASP 230 HA -0.04 0.19 0.55 -0.75 4.63 4.57 3k9hA1 TYR 231 H -0.16 0.06 -0.15 -0.55 8.29 7.49 3k9hA1 TYR 231 HA 0.07 0.10 0.34 -0.75 4.56 4.32 3k9hA1 TYR 231 HB2 0.15 0.05 -0.13 -0.04 3.06 3.08 3k9hA1 TYR 231 HB3 0.08 0.05 -0.03 -0.04 2.98 3.04 3k9hA1 TYR 231 HD2 0.02 0.01 -0.10 -0.04 7.15 7.03 3k9hA1 TYR 231 HE2 0.00 0.04 0.37 -0.04 6.85 7.22 3k9hA1 ILE 232 H -0.43 0.06 -0.27 -0.55 8.25 7.06 3k9hA1 ILE 232 HA 0.08 0.04 0.34 -0.75 4.18 3.88 3k9hA1 ILE 232 HB -0.16 0.14 0.04 -0.04 1.89 1.87 3k9hA1 ILE 232 HG12 -0.41 -0.17 0.07 -0.04 1.49 0.95 3k9hA1 ILE 232 HG13 -0.12 0.14 0.05 -0.04 1.21 1.24 3k9hA1 ILE 232 HG23 -0.04 0.04 -0.14 -0.04 0.93 0.75 3k9hA1 ILE 232 HD13 0.02 -0.00 -0.03 -0.04 0.88 0.83 3k9hA1 LYS 233 H -0.06 0.34 -0.31 -0.55 8.42 7.83 3k9hA1 LYS 233 HA -0.01 0.05 0.33 -0.75 4.32 3.94 3k9hA1 GLU 234 H 0.03 0.42 -0.20 -0.55 8.60 8.30 3k9hA1 GLU 234 HA -0.04 0.05 0.54 -0.75 4.29 4.08 3k9hA1 GLU 234 HB2 0.01 0.07 0.22 -0.04 2.09 2.35 3k9hA1 GLU 234 HB3 -0.11 0.06 0.18 -0.04 1.99 2.08 3k9hA1 GLU 234 HG2 -0.03 0.02 0.09 -0.04 2.34 2.38 3k9hA1 GLU 234 HG3 0.01 0.19 0.11 -0.04 2.34 2.62 3k9hA1 TYR 235 H 0.18 0.47 -0.17 -0.55 8.29 8.22 3k9hA1 TYR 235 HA -0.05 -0.01 0.38 -0.75 4.56 4.13 3k9hA1 TYR 235 HB2 -0.01 0.10 0.13 -0.04 3.06 3.25 3k9hA1 TYR 235 HB3 -0.04 0.00 -0.10 -0.04 2.98 2.80 3k9hA1 TYR 235 HD2 -0.00 0.13 -0.08 -0.04 7.15 7.15 3k9hA1 TYR 235 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.69 3k9hA1 GLU 236 H 0.06 0.63 -0.04 -0.55 8.60 8.70 3k9hA1 GLU 236 HA 0.01 0.01 0.38 -0.75 4.29 3.93 3k9hA1 GLU 236 HB2 -0.00 0.09 0.15 -0.04 2.09 2.29 3k9hA1 GLU 236 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 3k9hA1 GLU 236 HG2 -0.00 0.00 0.00 -0.04 2.34 2.30 3k9hA1 GLU 236 HG3 0.01 0.07 -0.04 -0.04 2.34 2.34 3k9hA1 ASN 237 H -0.02 0.58 -0.16 -0.55 8.53 8.39 3k9hA1 ASN 237 HA -0.03 0.01 0.51 -0.75 4.76 4.49 3k9hA1 ASN 237 HB2 -0.05 0.16 0.25 -0.04 2.88 3.21 3k9hA1 ASN 237 HB3 -0.07 0.01 0.01 -0.04 2.79 2.71 3k9hA1 ASN 237 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.92 3k9hA1 ASN 237 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 3k9hA1 ILE 238 H -0.09 0.47 -0.13 -0.55 8.25 7.95 3k9hA1 ILE 238 HA -0.12 0.11 0.40 -0.75 4.18 3.80 3k9hA1 ILE 238 HB -0.12 0.16 0.14 -0.04 1.89 2.03 3k9hA1 ILE 238 HG12 -0.20 0.27 -0.02 -0.04 1.49 1.49 3k9hA1 ILE 238 HG13 -0.29 -0.13 -0.23 -0.04 1.21 0.52 3k9hA1 ILE 238 HG23 -0.15 -0.03 -0.21 -0.04 0.93 0.49 3k9hA1 ILE 238 HD13 -0.22 -0.04 -0.34 -0.04 0.88 0.23 3k9hA1 LEU 239 H -0.03 0.55 -0.18 -0.55 8.37 8.16 3k9hA1 LEU 239 HA -0.02 -0.03 0.24 -0.75 4.35 3.79 3k9hA1 LEU 239 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 3k9hA1 LEU 239 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 3k9hA1 LEU 239 HG -0.02 0.02 -0.17 -0.04 1.64 1.44 3k9hA1 LEU 239 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 3k9hA1 LEU 239 HD23 -0.07 -0.00 -0.13 -0.04 0.89 0.65 3k9hA1 GLU 240 H -0.02 0.63 -0.13 -0.55 8.60 8.53 3k9hA1 GLU 240 HA -0.02 -0.02 0.30 -0.75 4.29 3.79 3k9hA1 GLU 240 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.13 3k9hA1 GLU 240 HB3 -0.03 0.17 0.25 -0.04 1.99 2.34 3k9hA1 GLU 240 HG2 -0.03 0.03 -0.19 -0.04 2.34 2.11 3k9hA1 GLU 240 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.24 3k9hA1 ILE 241 H -0.04 0.56 -0.11 -0.55 8.25 8.11 3k9hA1 ILE 241 HA -0.04 -0.02 0.39 -0.75 4.18 3.75 3k9hA1 ILE 241 HB -0.07 0.09 0.22 -0.04 1.89 2.09 3k9hA1 ILE 241 HG12 -0.03 -0.07 0.06 -0.04 1.49 1.41 3k9hA1 ILE 241 HG13 -0.04 0.04 0.11 -0.04 1.21 1.27 3k9hA1 ILE 241 HG23 -0.04 -0.00 -0.03 -0.04 0.93 0.82 3k9hA1 ILE 241 HD13 -0.06 0.00 0.05 -0.04 0.88 0.84 3k9hA1 PHE 242 H 0.00 0.69 -0.03 -0.55 8.34 8.45 3k9hA1 PHE 242 HA -0.47 -0.03 0.33 -0.75 4.62 3.69 3k9hA1 PHE 242 HB2 -0.32 -0.06 0.02 -0.04 3.15 2.75 3k9hA1 PHE 242 HB3 -0.24 0.14 0.15 -0.04 3.06 3.06 3k9hA1 PHE 242 HD2 -0.77 0.02 -0.10 -0.04 7.28 6.38 3k9hA1 PHE 242 HE2 -0.38 -0.00 -0.13 -0.04 7.38 6.82 3k9hA1 PHE 242 HZ -0.33 -0.03 -0.15 -0.04 7.32 6.77 3k9hA1 LEU 243 H -0.07 0.73 -0.13 -0.55 8.37 8.36 3k9hA1 LEU 243 HA -0.42 -0.03 0.39 -0.75 4.35 3.54 3k9hA1 LEU 243 HB2 -0.06 0.10 0.06 -0.04 1.64 1.70 3k9hA1 LEU 243 HB3 -0.07 -0.04 0.04 -0.04 1.64 1.52 3k9hA1 LEU 243 HG 0.04 0.05 -0.02 -0.04 1.64 1.66 3k9hA1 LEU 243 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.75 3k9hA1 LEU 243 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 3k9hA1 LYS 244 H -0.11 0.45 -0.13 -0.55 8.42 8.07 3k9hA1 LYS 244 HA -0.07 0.02 0.62 -0.75 4.32 4.14 3k9hA1 LYS 244 HB2 -0.05 0.13 0.19 -0.04 1.87 2.10 3k9hA1 LYS 244 HB3 -0.03 -0.08 0.06 -0.04 1.79 1.69 3k9hA1 LYS 244 HG2 -0.03 -0.07 0.05 -0.04 1.46 1.37 3k9hA1 LYS 244 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 3k9hA1 LYS 244 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 3k9hA1 LYS 244 HD3 -0.02 -0.06 -0.00 -0.04 1.68 1.56 3k9hA1 LYS 244 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 3k9hA1 LYS 244 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.83 3k9hA1 LYS 245 H -0.22 0.41 -0.28 -0.55 8.42 7.78 3k9hA1 LYS 245 HA -0.01 0.09 0.70 -0.75 4.32 4.35 3k9hA1 LYS 245 HB2 -0.09 0.07 0.05 -0.04 1.87 1.86 3k9hA1 LYS 245 HB3 0.20 -0.11 0.11 -0.04 1.79 1.94 3k9hA1 LYS 245 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.42 3k9hA1 LYS 245 HG3 -0.01 0.00 -0.10 -0.04 1.46 1.31 3k9hA1 LYS 245 HD2 0.04 -0.04 -0.16 -0.04 1.69 1.49 3k9hA1 LYS 245 HD3 0.31 -0.04 -0.01 -0.04 1.68 1.90 3k9hA1 LYS 245 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.86 3k9hA1 LYS 245 HE3 0.10 0.16 -0.03 -0.04 2.99 3.18 3k9hA1 ILE 246 H -0.29 0.27 -0.34 -0.55 8.25 7.34 3k9hA1 ILE 246 HA -0.03 0.21 0.75 -0.75 4.18 4.35 3k9hA1 ILE 246 HB -0.31 -0.03 0.05 -0.04 1.89 1.56 3k9hA1 ILE 246 HG12 -0.62 0.10 0.07 -0.04 1.49 1.00 3k9hA1 ILE 246 HG13 -0.23 0.01 0.06 -0.04 1.21 1.01 3k9hA1 ILE 246 HG23 -0.99 0.05 -0.16 -0.04 0.93 -0.21 3k9hA1 ILE 246 HD13 -0.50 -0.03 -0.05 -0.04 0.88 0.26