============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 6 1.040 -52.428 -14.169 14.953 -99.200 -91.000 TRP6 6 1.020 -50.745 -14.618 16.553 -99.200 -91.000 TYR 13 0.840 -45.692 -5.693 20.167 -99.200 -91.000 TYR 14 0.840 -45.667 0.612 11.055 -99.200 -91.000 TYR 19 0.840 -40.103 0.404 13.184 -99.200 -91.000 TYR 25 0.840 -46.629 -10.519 18.179 -99.200 -91.000 TYR 26 0.840 -47.506 -5.553 10.782 -99.200 -91.000 TRP 40 1.040 -48.901 -10.322 1.012 -99.200 -91.000 TRP6 40 1.020 -47.001 -11.729 1.106 -99.200 -91.000 TYR 41 0.840 -48.879 0.026 3.026 -99.200 -91.000 TYR 47 0.840 -39.080 -7.581 6.957 -99.200 -91.000 TYR 48 0.840 -39.164 2.967 3.585 -99.200 -91.000 TYR 53 0.840 -33.862 1.248 3.099 -99.200 -91.000 TYR 59 0.840 -41.881 -9.945 3.219 -99.200 -91.000 TYR 60 0.840 -43.162 -1.232 0.921 -99.200 -91.000 TRP 74 1.040 -47.810 1.549 -7.243 -99.200 -91.000 TRP6 74 1.020 -46.483 0.144 -8.607 -99.200 -91.000 TYR 75 0.840 -42.915 8.312 -0.816 -99.200 -91.000 TYR 81 0.840 -37.206 -1.281 -6.666 -99.200 -91.000 TYR 82 0.840 -32.411 8.249 -3.826 -99.200 -91.000 TYR 87 0.840 -29.501 6.250 -8.198 -99.200 -91.000 TYR 94 0.840 -39.252 7.947 -5.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kd7A1 ASN 7 HA 0.03 -0.01 0.19 -0.75 4.76 4.21 3kd7A1 ASN 7 HB2 0.02 0.04 0.07 -0.04 2.88 2.96 3kd7A1 ASN 7 HB3 0.01 0.01 -0.03 -0.04 2.79 2.75 3kd7A1 ASN 7 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 3kd7A1 ASN 7 HD22 -0.01 -0.09 0.16 -0.04 7.74 7.76 3kd7A1 SER 8 H 0.08 0.19 0.19 -0.55 8.46 8.38 3kd7A1 SER 8 HA 0.02 0.17 0.09 -0.75 4.49 4.01 3kd7A1 SER 8 HB2 0.23 0.02 0.07 -0.04 3.95 4.22 3kd7A1 SER 8 HB3 0.08 0.07 0.01 -0.04 3.93 4.06 3kd7A1 ALA 9 H 0.15 0.14 0.15 -0.55 8.40 8.29 3kd7A1 ALA 9 HA 0.48 0.10 0.94 -0.75 4.34 5.10 3kd7A1 ALA 9 HB3 0.13 0.05 0.18 -0.04 1.41 1.74 3kd7A1 GLU 10 H 0.08 0.11 -0.36 -0.55 8.60 7.89 3kd7A1 GLU 10 HA 0.06 0.12 0.70 -0.75 4.29 4.41 3kd7A1 GLU 10 HB2 0.03 0.14 -0.10 -0.04 2.09 2.11 3kd7A1 GLU 10 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 3kd7A1 GLU 10 HG2 0.04 -0.05 0.01 -0.04 2.34 2.29 3kd7A1 GLU 10 HG3 0.03 0.04 0.01 -0.04 2.34 2.38 3kd7A1 ALA 11 H 0.00 0.05 -0.40 -0.55 8.40 7.50 3kd7A1 ALA 11 HA -0.09 0.20 0.80 -0.75 4.34 4.51 3kd7A1 ALA 11 HB3 -0.27 0.06 0.04 -0.04 1.41 1.21 3kd7A1 TRP 12 H 0.10 0.19 -0.00 -0.55 7.97 7.70 3kd7A1 TRP 12 HA 0.03 0.09 0.52 -0.75 4.62 4.51 3kd7A1 TRP 12 HB2 0.04 -0.09 0.23 -0.04 3.23 3.38 3kd7A1 TRP 12 HB3 0.08 0.16 0.07 -0.04 3.23 3.50 3kd7A1 TRP 12 HD1 0.02 0.05 0.18 -0.04 7.22 7.43 3kd7A1 TRP 12 HE1 0.02 -0.03 0.01 -0.04 10.20 10.16 3kd7A1 TRP 12 HE3 0.28 -0.05 0.09 -0.04 7.59 7.88 3kd7A1 TRP 12 HZ2 0.03 0.01 0.00 -0.04 7.44 7.45 3kd7A1 TRP 12 HZ3 0.39 0.00 -0.01 -0.04 7.13 7.47 3kd7A1 TRP 12 HH2 0.08 0.01 -0.00 -0.04 7.19 7.24 3kd7A1 LYS 13 H 0.25 0.32 -0.11 -0.55 8.42 8.33 3kd7A1 LYS 13 HA 0.32 0.06 0.41 -0.75 4.32 4.36 3kd7A1 LYS 13 HB2 0.15 0.04 0.15 -0.04 1.87 2.17 3kd7A1 LYS 13 HB3 0.12 0.08 0.06 -0.04 1.79 2.01 3kd7A1 LYS 13 HG2 0.15 -0.01 -0.27 -0.04 1.46 1.29 3kd7A1 LYS 13 HG3 0.13 -0.03 -0.02 -0.04 1.46 1.50 3kd7A1 LYS 13 HD2 0.06 -0.05 -0.04 -0.04 1.69 1.61 3kd7A1 LYS 13 HD3 0.07 0.05 -0.02 -0.04 1.68 1.74 3kd7A1 LYS 13 HE2 0.05 0.00 -0.05 -0.04 2.99 2.95 3kd7A1 LYS 13 HE3 0.06 0.03 -0.09 -0.04 2.99 2.95 3kd7A1 ASN 14 H 0.07 0.16 -0.61 -0.55 8.53 7.61 3kd7A1 ASN 14 HA 0.06 0.04 0.44 -0.75 4.76 4.54 3kd7A1 ASN 14 HB2 -0.03 0.09 0.11 -0.04 2.88 3.01 3kd7A1 ASN 14 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.71 3kd7A1 ASN 14 HD21 0.00 -0.08 0.06 -0.04 7.03 6.97 3kd7A1 ASN 14 HD22 -0.02 -0.06 0.08 -0.04 7.74 7.69 3kd7A1 LEU 15 H -0.02 0.56 -0.18 -0.55 8.37 8.19 3kd7A1 LEU 15 HA -0.11 0.03 0.48 -0.75 4.35 4.00 3kd7A1 LEU 15 HB2 -0.08 0.13 0.27 -0.04 1.64 1.92 3kd7A1 LEU 15 HB3 -0.34 -0.04 -0.04 -0.04 1.64 1.19 3kd7A1 LEU 15 HG -0.28 0.04 0.04 -0.04 1.64 1.40 3kd7A1 LEU 15 HD13 -0.65 -0.02 -0.01 -0.04 0.93 0.21 3kd7A1 LEU 15 HD23 -0.27 -0.01 0.01 -0.04 0.89 0.57 3kd7A1 GLY 16 H 0.08 0.69 -0.13 -0.55 8.43 8.52 3kd7A1 GLY 16 HA2 -0.16 -0.00 0.49 -0.51 4.01 3.83 3kd7A1 GLY 16 HA3 -0.65 0.08 0.22 -0.51 4.01 3.15 3kd7A1 ASN 17 H 0.10 0.67 -0.18 -0.55 8.53 8.58 3kd7A1 ASN 17 HA 0.22 -0.01 0.48 -0.75 4.76 4.69 3kd7A1 ASN 17 HB2 0.09 0.06 0.24 -0.04 2.88 3.23 3kd7A1 ASN 17 HB3 0.08 -0.03 -0.02 -0.04 2.79 2.78 3kd7A1 ASN 17 HD21 0.07 -0.05 -0.07 -0.04 7.03 6.94 3kd7A1 ASN 17 HD22 0.07 0.00 -0.05 -0.04 7.74 7.72 3kd7A1 ALA 18 H 0.00 0.75 -0.08 -0.55 8.40 8.53 3kd7A1 ALA 18 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3kd7A1 ALA 18 HB3 -0.16 0.02 0.10 -0.04 1.41 1.33 3kd7A1 TYR 19 H 0.09 0.50 -0.25 -0.55 8.29 8.08 3kd7A1 TYR 19 HA -0.04 0.07 0.57 -0.75 4.56 4.40 3kd7A1 TYR 19 HB2 -0.04 0.11 0.07 -0.04 3.06 3.17 3kd7A1 TYR 19 HB3 -0.04 0.03 -0.03 -0.04 2.98 2.89 3kd7A1 TYR 19 HD2 -0.06 0.13 -0.05 -0.04 7.15 7.13 3kd7A1 TYR 19 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 3kd7A1 TYR 20 H 0.20 0.60 -0.13 -0.55 8.29 8.41 3kd7A1 TYR 20 HA 0.13 -0.05 0.43 -0.75 4.56 4.31 3kd7A1 TYR 20 HB2 0.18 0.06 0.10 -0.04 3.06 3.35 3kd7A1 TYR 20 HB3 0.16 0.12 0.19 -0.04 2.98 3.41 3kd7A1 TYR 20 HD2 0.24 0.02 -0.23 -0.04 7.15 7.14 3kd7A1 TYR 20 HE2 0.09 -0.03 -0.19 -0.04 6.85 6.67 3kd7A1 LYS 21 H 0.20 0.72 -0.07 -0.55 8.42 8.71 3kd7A1 LYS 21 HA 0.20 0.02 0.34 -0.75 4.32 4.13 3kd7A1 LYS 21 HB2 0.05 0.09 0.10 -0.04 1.87 2.06 3kd7A1 LYS 21 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 3kd7A1 LYS 21 HG2 0.18 0.08 0.06 -0.04 1.46 1.73 3kd7A1 LYS 21 HG3 0.07 -0.06 -0.05 -0.04 1.46 1.38 3kd7A1 LYS 21 HD2 0.08 -0.00 0.01 -0.04 1.69 1.74 3kd7A1 LYS 21 HD3 0.17 -0.01 0.01 -0.04 1.68 1.81 3kd7A1 LYS 21 HE2 0.09 -0.02 -0.02 -0.04 2.99 2.99 3kd7A1 LYS 21 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.97 3kd7A1 GLN 22 H -0.01 0.19 -0.61 -0.55 8.47 7.49 3kd7A1 GLN 22 HA -0.05 0.16 0.75 -0.75 4.36 4.47 3kd7A1 GLN 22 HB2 -0.08 0.03 0.10 -0.04 2.15 2.16 3kd7A1 GLN 22 HB3 -0.07 -0.05 0.13 -0.04 2.02 1.99 3kd7A1 GLN 22 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.28 3kd7A1 GLN 22 HG3 -0.07 0.09 -0.03 -0.04 2.39 2.34 3kd7A1 GLN 22 HE21 -0.09 -0.04 -0.01 -0.04 6.97 6.78 3kd7A1 GLN 22 HE22 -0.07 0.00 -0.02 -0.04 7.69 7.56 3kd7A1 GLY 23 H -0.15 0.47 -0.45 -0.55 8.43 7.75 3kd7A1 GLY 23 HA2 -0.72 0.04 0.30 -0.51 4.01 3.13 3kd7A1 GLY 23 HA3 -0.35 0.04 0.38 -0.51 4.01 3.57 3kd7A1 ASP 24 H -0.20 0.77 -0.10 -0.55 8.40 8.31 3kd7A1 ASP 24 HA -0.23 0.14 0.81 -0.75 4.63 4.60 3kd7A1 ASP 24 HB2 0.02 0.14 -0.01 -0.04 2.71 2.82 3kd7A1 ASP 24 HB3 0.22 -0.04 0.19 -0.04 2.70 3.03 3kd7A1 TYR 25 H -0.49 0.37 -0.11 -0.55 8.29 7.51 3kd7A1 TYR 25 HA -0.08 0.06 0.22 -0.75 4.56 4.01 3kd7A1 TYR 25 HB2 -0.10 0.02 0.03 -0.04 3.06 2.96 3kd7A1 TYR 25 HB3 -0.13 0.04 0.03 -0.04 2.98 2.88 3kd7A1 TYR 25 HD2 -0.16 -0.04 -0.06 -0.04 7.15 6.85 3kd7A1 TYR 25 HE2 -0.37 0.07 -0.01 -0.04 6.85 6.49 3kd7A1 GLN 26 H -0.03 0.15 -0.11 -0.55 8.47 7.94 3kd7A1 GLN 26 HA -0.08 0.10 0.40 -0.75 4.36 4.02 3kd7A1 GLN 26 HB2 -0.04 0.04 0.11 -0.04 2.15 2.21 3kd7A1 GLN 26 HB3 -0.09 -0.00 0.02 -0.04 2.02 1.91 3kd7A1 GLN 26 HG2 -0.05 0.01 0.05 -0.04 2.40 2.36 3kd7A1 GLN 26 HG3 -0.05 0.05 0.00 -0.04 2.39 2.35 3kd7A1 GLN 26 HE21 -0.12 0.00 -0.04 -0.04 6.97 6.77 3kd7A1 GLN 26 HE22 -0.08 -0.00 0.03 -0.04 7.69 7.59 3kd7A1 LYS 27 H -0.15 0.15 -0.23 -0.55 8.42 7.63 3kd7A1 LYS 27 HA -0.33 0.09 0.56 -0.75 4.32 3.88 3kd7A1 LYS 27 HB2 -0.48 0.07 0.05 -0.04 1.87 1.47 3kd7A1 LYS 27 HB3 -0.92 0.02 -0.01 -0.04 1.79 0.85 3kd7A1 LYS 27 HG2 -0.24 0.01 -0.01 -0.04 1.46 1.18 3kd7A1 LYS 27 HG3 -0.18 -0.06 -0.06 -0.04 1.46 1.13 3kd7A1 LYS 27 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.61 3kd7A1 LYS 27 HD3 -0.20 0.02 -0.01 -0.04 1.68 1.44 3kd7A1 LYS 27 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 3kd7A1 LYS 27 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3kd7A1 ALA 28 H -0.11 0.45 -0.18 -0.55 8.40 8.01 3kd7A1 ALA 28 HA -0.12 0.03 0.53 -0.75 4.34 4.02 3kd7A1 ALA 28 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 3kd7A1 ILE 29 H -0.13 0.68 -0.13 -0.55 8.25 8.12 3kd7A1 ILE 29 HA -0.07 -0.01 0.43 -0.75 4.18 3.78 3kd7A1 ILE 29 HB -0.20 0.20 0.15 -0.04 1.89 1.99 3kd7A1 ILE 29 HG12 -0.82 -0.04 0.00 -0.04 1.49 0.59 3kd7A1 ILE 29 HG13 -0.24 0.02 0.05 -0.04 1.21 0.99 3kd7A1 ILE 29 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.54 3kd7A1 ILE 29 HD13 -0.41 -0.01 -0.15 -0.04 0.88 0.27 3kd7A1 GLU 30 H -0.26 0.35 -0.23 -0.55 8.60 7.91 3kd7A1 GLU 30 HA -0.25 0.02 0.37 -0.75 4.29 3.67 3kd7A1 GLU 30 HB2 -0.35 0.07 0.16 -0.04 2.09 1.93 3kd7A1 GLU 30 HB3 -0.76 0.18 0.15 -0.04 1.99 1.52 3kd7A1 GLU 30 HG2 -0.70 -0.02 -0.14 -0.04 2.34 1.43 3kd7A1 GLU 30 HG3 -0.32 -0.02 0.05 -0.04 2.34 2.00 3kd7A1 TYR 31 H -0.21 0.44 -0.28 -0.55 8.29 7.69 3kd7A1 TYR 31 HA 0.09 0.06 0.68 -0.75 4.56 4.64 3kd7A1 TYR 31 HB2 -0.02 0.06 0.00 -0.04 3.06 3.06 3kd7A1 TYR 31 HB3 0.30 -0.00 0.15 -0.04 2.98 3.38 3kd7A1 TYR 31 HD2 0.25 0.06 -0.05 -0.04 7.15 7.37 3kd7A1 TYR 31 HE2 -0.20 -0.02 -0.04 -0.04 6.85 6.55 3kd7A1 TYR 32 H -0.03 0.48 -0.11 -0.55 8.29 8.07 3kd7A1 TYR 32 HA 0.01 0.02 0.66 -0.75 4.56 4.50 3kd7A1 TYR 32 HB2 -0.11 0.10 0.19 -0.04 3.06 3.19 3kd7A1 TYR 32 HB3 -0.13 -0.04 -0.02 -0.04 2.98 2.76 3kd7A1 TYR 32 HD2 -0.01 -0.05 -0.11 -0.04 7.15 6.94 3kd7A1 TYR 32 HE2 0.10 0.07 -0.12 -0.04 6.85 6.86 3kd7A1 GLN 33 H -0.05 0.66 -0.08 -0.55 8.47 8.45 3kd7A1 GLN 33 HA -0.14 0.05 0.46 -0.75 4.36 3.98 3kd7A1 GLN 33 HB2 -0.14 0.14 0.11 -0.04 2.15 2.22 3kd7A1 GLN 33 HB3 -0.12 -0.02 -0.04 -0.04 2.02 1.81 3kd7A1 GLN 33 HG2 -0.05 -0.03 -0.01 -0.04 2.40 2.27 3kd7A1 GLN 33 HG3 -0.09 0.04 0.02 -0.04 2.39 2.32 3kd7A1 GLN 33 HE21 0.07 -0.01 -0.05 -0.04 6.97 6.93 3kd7A1 GLN 33 HE22 0.09 -0.02 -0.05 -0.04 7.69 7.67 3kd7A1 LYS 34 H -0.20 0.32 -0.19 -0.55 8.42 7.79 3kd7A1 LYS 34 HA -0.44 0.08 0.53 -0.75 4.32 3.74 3kd7A1 LYS 34 HB2 -0.46 0.04 0.17 -0.04 1.87 1.57 3kd7A1 LYS 34 HB3 -1.90 -0.03 0.01 -0.04 1.79 -0.17 3kd7A1 LYS 34 HG2 -0.43 0.03 0.07 -0.04 1.46 1.09 3kd7A1 LYS 34 HG3 -0.63 0.01 0.05 -0.04 1.46 0.85 3kd7A1 LYS 34 HD2 -1.42 -0.02 0.03 -0.04 1.69 0.24 3kd7A1 LYS 34 HD3 -0.58 -0.01 0.05 -0.04 1.68 1.10 3kd7A1 LYS 34 HE2 -0.25 0.00 0.01 -0.04 2.99 2.71 3kd7A1 LYS 34 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.72 3kd7A1 ALA 35 H -0.05 0.34 -0.44 -0.55 8.40 7.71 3kd7A1 ALA 35 HA 0.03 -0.05 0.57 -0.75 4.34 4.13 3kd7A1 ALA 35 HB3 0.14 0.04 0.10 -0.04 1.41 1.66 3kd7A1 LEU 36 H -0.16 0.38 -0.30 -0.55 8.37 7.74 3kd7A1 LEU 36 HA -0.24 0.14 0.34 -0.75 4.35 3.84 3kd7A1 LEU 36 HB2 -0.31 0.07 0.11 -0.04 1.64 1.46 3kd7A1 LEU 36 HB3 -0.45 0.01 -0.11 -0.04 1.64 1.05 3kd7A1 LEU 36 HG -0.52 -0.05 -0.13 -0.04 1.64 0.90 3kd7A1 LEU 36 HD13 -1.17 -0.02 -0.12 -0.04 0.93 -0.42 3kd7A1 LEU 36 HD23 -1.10 0.03 -0.02 -0.04 0.89 -0.24 3kd7A1 GLU 37 H -0.19 0.29 -0.36 -0.55 8.60 7.79 3kd7A1 GLU 37 HA -0.09 0.06 0.46 -0.75 4.29 3.96 3kd7A1 GLU 37 HB2 -0.22 0.11 0.16 -0.04 2.09 2.10 3kd7A1 GLU 37 HB3 -0.12 -0.03 -0.02 -0.04 1.99 1.77 3kd7A1 GLU 37 HG2 -0.10 -0.03 0.03 -0.04 2.34 2.20 3kd7A1 GLU 37 HG3 -0.16 0.19 0.04 -0.04 2.34 2.37 3kd7A1 LEU 38 H -0.11 0.22 -0.25 -0.55 8.37 7.68 3kd7A1 LEU 38 HA -0.02 0.11 0.47 -0.75 4.35 4.15 3kd7A1 LEU 38 HB2 0.02 -0.03 0.08 -0.04 1.64 1.68 3kd7A1 LEU 38 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 3kd7A1 LEU 38 HG -0.17 0.25 0.11 -0.04 1.64 1.79 3kd7A1 LEU 38 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.94 3kd7A1 LEU 38 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.75 3kd7A1 ASP 39 H -0.04 0.46 -0.07 -0.55 8.40 8.20 3kd7A1 ASP 39 HA 0.03 0.22 0.92 -0.75 4.63 5.05 3kd7A1 ASP 39 HB2 0.03 -0.03 0.00 -0.04 2.71 2.68 3kd7A1 ASP 39 HB3 0.01 0.04 0.25 -0.04 2.70 2.96 3kd7A1 PRO 40 HA -0.01 0.12 0.49 -0.51 4.44 4.54 3kd7A1 PRO 40 HB2 0.17 -0.03 0.02 -0.04 2.28 2.40 3kd7A1 PRO 40 HB3 0.14 0.04 0.11 -0.04 2.02 2.27 3kd7A1 PRO 40 HG2 0.06 -0.02 0.00 -0.04 2.03 2.03 3kd7A1 PRO 40 HG3 0.02 0.25 -0.05 -0.04 2.03 2.21 3kd7A1 PRO 40 HD2 0.06 0.02 0.06 -0.04 3.68 3.77 3kd7A1 PRO 40 HD3 0.02 0.33 -0.45 -0.04 3.65 3.50 3kd7A1 ASN 41 H 0.10 -0.04 -0.57 -0.55 8.53 7.47 3kd7A1 ASN 41 HA 0.22 0.26 0.85 -0.75 4.76 5.34 3kd7A1 ASN 41 HB2 0.08 -0.04 0.02 -0.04 2.88 2.90 3kd7A1 ASN 41 HB3 0.09 -0.00 -0.01 -0.04 2.79 2.83 3kd7A1 ASN 41 HD21 0.05 0.02 -0.02 -0.04 7.03 7.04 3kd7A1 ASN 41 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 3kd7A1 ASN 42 H 0.09 0.15 -0.06 -0.55 8.53 8.16 3kd7A1 ASN 42 HA 0.10 0.04 0.49 -0.75 4.76 4.64 3kd7A1 ASN 42 HB2 0.05 0.06 0.15 -0.04 2.88 3.09 3kd7A1 ASN 42 HB3 0.02 0.09 0.19 -0.04 2.79 3.05 3kd7A1 ASN 42 HD21 0.04 0.05 -0.03 -0.04 7.03 7.04 3kd7A1 ASN 42 HD22 0.03 0.09 0.01 -0.04 7.74 7.83 3kd7A1 ALA 43 H 0.13 0.24 0.28 -0.55 8.40 8.51 3kd7A1 ALA 43 HA 0.37 0.13 0.44 -0.75 4.34 4.53 3kd7A1 ALA 43 HB3 0.07 0.07 0.10 -0.04 1.41 1.61 3kd7A1 SER 44 H 0.10 0.09 -0.17 -0.55 8.46 7.93 3kd7A1 SER 44 HA 0.16 0.09 0.40 -0.75 4.49 4.39 3kd7A1 SER 44 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 3kd7A1 SER 44 HB3 0.05 -0.00 0.01 -0.04 3.93 3.95 3kd7A1 ALA 45 H 0.03 0.21 -0.33 -0.55 8.40 7.77 3kd7A1 ALA 45 HA -0.19 0.04 0.52 -0.75 4.34 3.95 3kd7A1 ALA 45 HB3 -0.17 0.07 0.04 -0.04 1.41 1.31 3kd7A1 TRP 46 H 0.11 0.37 -0.12 -0.55 7.97 7.79 3kd7A1 TRP 46 HA 0.09 0.02 0.40 -0.75 4.62 4.38 3kd7A1 TRP 46 HB2 0.06 0.10 0.11 -0.04 3.23 3.45 3kd7A1 TRP 46 HB3 0.09 0.10 0.03 -0.04 3.23 3.42 3kd7A1 TRP 46 HD1 0.03 0.03 -0.31 -0.04 7.22 6.93 3kd7A1 TRP 46 HE1 0.02 0.37 -0.17 -0.04 10.20 10.39 3kd7A1 TRP 46 HE3 0.28 -0.04 0.06 -0.04 7.59 7.85 3kd7A1 TRP 46 HZ2 0.01 0.09 0.03 -0.04 7.44 7.52 3kd7A1 TRP 46 HZ3 -0.11 -0.04 -0.03 -0.04 7.13 6.91 3kd7A1 TRP 46 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 3kd7A1 TYR 47 H 0.30 0.39 -0.37 -0.55 8.29 8.07 3kd7A1 TYR 47 HA 0.24 0.05 0.41 -0.75 4.56 4.50 3kd7A1 TYR 47 HB2 0.08 0.06 0.08 -0.04 3.06 3.24 3kd7A1 TYR 47 HB3 0.03 0.06 0.19 -0.04 2.98 3.22 3kd7A1 TYR 47 HD2 0.05 0.02 -0.00 -0.04 7.15 7.18 3kd7A1 TYR 47 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 3kd7A1 ASN 48 H -0.15 0.61 -0.00 -0.55 8.53 8.44 3kd7A1 ASN 48 HA -0.54 0.03 0.43 -0.75 4.76 3.92 3kd7A1 ASN 48 HB2 -0.61 0.14 0.17 -0.04 2.88 2.54 3kd7A1 ASN 48 HB3 -1.14 -0.02 -0.05 -0.04 2.79 1.53 3kd7A1 ASN 48 HD21 -0.06 -0.02 -0.02 -0.04 7.03 6.89 3kd7A1 ASN 48 HD22 -0.13 0.04 -0.01 -0.04 7.74 7.59 3kd7A1 LEU 49 H -0.37 0.63 -0.17 -0.55 8.37 7.91 3kd7A1 LEU 49 HA -0.16 -0.01 0.49 -0.75 4.35 3.92 3kd7A1 LEU 49 HB2 -0.26 0.08 0.05 -0.04 1.64 1.47 3kd7A1 LEU 49 HB3 -0.15 0.11 0.03 -0.04 1.64 1.58 3kd7A1 LEU 49 HG -0.53 -0.01 -0.13 -0.04 1.64 0.94 3kd7A1 LEU 49 HD13 -0.22 -0.03 0.04 -0.04 0.93 0.68 3kd7A1 LEU 49 HD23 -0.23 0.01 -0.15 -0.04 0.89 0.48 3kd7A1 GLY 50 H -0.08 0.50 -0.34 -0.55 8.43 7.97 3kd7A1 GLY 50 HA2 -0.22 -0.03 0.47 -0.51 4.01 3.73 3kd7A1 GLY 50 HA3 -0.58 0.13 0.26 -0.51 4.01 3.31 3kd7A1 ASN 51 H -0.19 0.48 -0.17 -0.55 8.53 8.11 3kd7A1 ASN 51 HA 0.15 0.01 0.43 -0.75 4.76 4.60 3kd7A1 ASN 51 HB2 -0.13 0.15 0.18 -0.04 2.88 3.04 3kd7A1 ASN 51 HB3 0.28 -0.03 -0.03 -0.04 2.79 2.97 3kd7A1 ASN 51 HD21 -1.51 -0.06 -0.13 -0.04 7.03 5.29 3kd7A1 ASN 51 HD22 -0.68 -0.03 -0.06 -0.04 7.74 6.93 3kd7A1 ALA 52 H 0.02 0.52 -0.21 -0.55 8.40 8.18 3kd7A1 ALA 52 HA -0.08 0.03 0.38 -0.75 4.34 3.92 3kd7A1 ALA 52 HB3 0.04 0.03 0.08 -0.04 1.41 1.51 3kd7A1 TYR 53 H -0.13 0.52 -0.14 -0.55 8.29 7.99 3kd7A1 TYR 53 HA -0.13 0.01 0.47 -0.75 4.56 4.15 3kd7A1 TYR 53 HB2 -0.14 0.11 0.04 -0.04 3.06 3.03 3kd7A1 TYR 53 HB3 -0.10 0.07 0.02 -0.04 2.98 2.92 3kd7A1 TYR 53 HD2 -0.23 0.04 -0.06 -0.04 7.15 6.86 3kd7A1 TYR 53 HE2 -0.48 -0.00 -0.05 -0.04 6.85 6.27 3kd7A1 TYR 54 H 0.09 0.54 -0.21 -0.55 8.29 8.16 3kd7A1 TYR 54 HA -0.09 -0.06 0.24 -0.75 4.56 3.90 3kd7A1 TYR 54 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 3kd7A1 TYR 54 HB3 0.05 0.15 0.15 -0.04 2.98 3.30 3kd7A1 TYR 54 HD2 0.25 -0.00 -0.07 -0.04 7.15 7.28 3kd7A1 TYR 54 HE2 0.14 -0.04 -0.06 -0.04 6.85 6.85 3kd7A1 LYS 55 H -0.13 0.50 -0.27 -0.55 8.42 7.97 3kd7A1 LYS 55 HA -0.28 0.06 0.40 -0.75 4.32 3.74 3kd7A1 LYS 55 HB2 -0.43 0.22 0.14 -0.04 1.87 1.76 3kd7A1 LYS 55 HB3 -1.57 -0.02 -0.02 -0.04 1.79 0.14 3kd7A1 LYS 55 HG2 -0.38 -0.02 0.01 -0.04 1.46 1.04 3kd7A1 LYS 55 HG3 -0.19 -0.00 0.09 -0.04 1.46 1.32 3kd7A1 LYS 55 HD2 0.14 -0.02 -0.03 -0.04 1.69 1.75 3kd7A1 LYS 55 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3kd7A1 LYS 55 HE2 0.09 -0.00 -0.00 -0.04 2.99 3.04 3kd7A1 LYS 55 HE3 0.18 -0.03 -0.02 -0.04 2.99 3.08 3kd7A1 GLN 56 H -0.32 0.32 -0.28 -0.55 8.47 7.65 3kd7A1 GLN 56 HA -0.12 0.08 0.63 -0.75 4.36 4.20 3kd7A1 GLN 56 HB2 -0.11 0.07 0.17 -0.04 2.15 2.24 3kd7A1 GLN 56 HB3 -0.07 -0.05 0.05 -0.04 2.02 1.91 3kd7A1 GLN 56 HG2 0.04 -0.04 0.04 -0.04 2.40 2.40 3kd7A1 GLN 56 HG3 -0.13 0.23 0.05 -0.04 2.39 2.49 3kd7A1 GLN 56 HE21 0.05 -0.03 -0.04 -0.04 6.97 6.91 3kd7A1 GLN 56 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 3kd7A1 GLY 57 H -0.43 0.34 -0.53 -0.55 8.43 7.26 3kd7A1 GLY 57 HA2 -1.17 0.07 0.29 -0.51 4.01 2.69 3kd7A1 GLY 57 HA3 -0.37 0.13 0.69 -0.51 4.01 3.95 3kd7A1 ASP 58 H -0.27 0.48 -0.10 -0.55 8.40 7.96 3kd7A1 ASP 58 HA -0.14 0.11 0.70 -0.75 4.63 4.55 3kd7A1 ASP 58 HB2 -0.00 0.09 0.05 -0.04 2.71 2.80 3kd7A1 ASP 58 HB3 0.10 -0.03 0.20 -0.04 2.70 2.93 3kd7A1 TYR 59 H -0.20 0.50 -0.15 -0.55 8.29 7.88 3kd7A1 TYR 59 HA 0.06 0.06 0.30 -0.75 4.56 4.22 3kd7A1 TYR 59 HB2 0.00 0.04 0.04 -0.04 3.06 3.10 3kd7A1 TYR 59 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 3kd7A1 TYR 59 HD2 0.08 -0.03 0.02 -0.04 7.15 7.17 3kd7A1 TYR 59 HE2 -0.36 0.04 0.03 -0.04 6.85 6.51 3kd7A1 GLN 60 H 0.05 0.15 -0.12 -0.55 8.47 8.00 3kd7A1 GLN 60 HA 0.02 0.12 0.42 -0.75 4.36 4.16 3kd7A1 GLN 60 HB2 0.01 0.07 0.09 -0.04 2.15 2.28 3kd7A1 GLN 60 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.97 3kd7A1 GLN 60 HG2 -0.04 -0.00 -0.21 -0.04 2.40 2.11 3kd7A1 GLN 60 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 3kd7A1 GLN 60 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 3kd7A1 GLN 60 HE22 -0.03 -0.01 -0.06 -0.04 7.69 7.55 3kd7A1 LYS 61 H -0.09 0.12 -0.23 -0.55 8.42 7.66 3kd7A1 LYS 61 HA -0.08 0.09 0.45 -0.75 4.32 4.01 3kd7A1 LYS 61 HB2 -0.45 0.05 0.05 -0.04 1.87 1.48 3kd7A1 LYS 61 HB3 -0.85 0.02 -0.02 -0.04 1.79 0.90 3kd7A1 LYS 61 HG2 -0.15 0.02 -0.01 -0.04 1.46 1.29 3kd7A1 LYS 61 HG3 -0.18 -0.03 -0.01 -0.04 1.46 1.20 3kd7A1 LYS 61 HD2 -0.42 0.01 -0.01 -0.04 1.69 1.23 3kd7A1 LYS 61 HD3 -0.69 0.01 -0.02 -0.04 1.68 0.94 3kd7A1 LYS 61 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 3kd7A1 LYS 61 HE3 -0.08 0.00 -0.02 -0.04 2.99 2.85 3kd7A1 ALA 62 H -0.02 0.35 -0.30 -0.55 8.40 7.89 3kd7A1 ALA 62 HA -0.11 0.03 0.52 -0.75 4.34 4.03 3kd7A1 ALA 62 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 3kd7A1 ILE 63 H -0.01 0.68 -0.10 -0.55 8.25 8.28 3kd7A1 ILE 63 HA -0.05 0.00 0.45 -0.75 4.18 3.83 3kd7A1 ILE 63 HB -0.08 0.17 0.16 -0.04 1.89 2.10 3kd7A1 ILE 63 HG12 -0.87 -0.01 0.03 -0.04 1.49 0.60 3kd7A1 ILE 63 HG13 -0.14 -0.02 0.06 -0.04 1.21 1.07 3kd7A1 ILE 63 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.62 3kd7A1 ILE 63 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 3kd7A1 GLU 64 H -0.04 0.36 -0.25 -0.55 8.60 8.12 3kd7A1 GLU 64 HA -0.10 0.02 0.38 -0.75 4.29 3.83 3kd7A1 GLU 64 HB2 -0.10 0.05 0.13 -0.04 2.09 2.12 3kd7A1 GLU 64 HB3 -0.13 0.13 0.18 -0.04 1.99 2.12 3kd7A1 GLU 64 HG2 -0.46 -0.00 -0.16 -0.04 2.34 1.67 3kd7A1 GLU 64 HG3 -0.19 -0.02 0.03 -0.04 2.34 2.12 3kd7A1 TYR 65 H 0.13 0.52 -0.13 -0.55 8.29 8.26 3kd7A1 TYR 65 HA 0.14 0.04 0.43 -0.75 4.56 4.42 3kd7A1 TYR 65 HB2 -0.01 0.07 0.10 -0.04 3.06 3.17 3kd7A1 TYR 65 HB3 0.20 0.07 0.05 -0.04 2.98 3.26 3kd7A1 TYR 65 HD2 0.20 0.24 0.04 -0.04 7.15 7.60 3kd7A1 TYR 65 HE2 -0.07 -0.02 -0.04 -0.04 6.85 6.68 3kd7A1 TYR 66 H 0.03 0.65 -0.04 -0.55 8.29 8.38 3kd7A1 TYR 66 HA 0.06 0.01 0.51 -0.75 4.56 4.38 3kd7A1 TYR 66 HB2 -0.06 0.12 0.13 -0.04 3.06 3.21 3kd7A1 TYR 66 HB3 -0.11 -0.02 -0.06 -0.04 2.98 2.74 3kd7A1 TYR 66 HD2 0.03 -0.04 -0.09 -0.04 7.15 7.01 3kd7A1 TYR 66 HE2 -0.16 0.06 -0.16 -0.04 6.85 6.54 3kd7A1 GLN 67 H -0.00 0.49 -0.30 -0.55 8.47 8.11 3kd7A1 GLN 67 HA -0.13 0.02 0.33 -0.75 4.36 3.82 3kd7A1 GLN 67 HB2 -0.05 0.22 0.16 -0.04 2.15 2.43 3kd7A1 GLN 67 HB3 -0.14 0.12 0.12 -0.04 2.02 2.08 3kd7A1 GLN 67 HG2 -0.10 -0.02 -0.10 -0.04 2.40 2.13 3kd7A1 GLN 67 HG3 -0.05 -0.03 0.02 -0.04 2.39 2.29 3kd7A1 GLN 67 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 3kd7A1 GLN 67 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.64 3kd7A1 LYS 68 H -0.24 0.31 -0.22 -0.55 8.42 7.73 3kd7A1 LYS 68 HA -0.36 0.08 0.49 -0.75 4.32 3.77 3kd7A1 LYS 68 HB2 -1.04 0.08 0.09 -0.04 1.87 0.95 3kd7A1 LYS 68 HB3 -1.29 0.01 0.04 -0.04 1.79 0.51 3kd7A1 LYS 68 HG2 -0.51 -0.01 0.01 -0.04 1.46 0.91 3kd7A1 LYS 68 HG3 -0.44 0.04 0.04 -0.04 1.46 1.06 3kd7A1 LYS 68 HD2 -1.66 -0.00 0.01 -0.04 1.69 -0.01 3kd7A1 LYS 68 HD3 -0.83 0.00 0.00 -0.04 1.68 0.81 3kd7A1 LYS 68 HE2 -0.29 -0.03 -0.01 -0.04 2.99 2.63 3kd7A1 LYS 68 HE3 -0.37 0.12 -0.00 -0.04 2.99 2.70 3kd7A1 ALA 69 H -0.06 0.39 -0.24 -0.55 8.40 7.94 3kd7A1 ALA 69 HA 0.03 -0.00 0.59 -0.75 4.34 4.21 3kd7A1 ALA 69 HB3 0.22 0.01 0.00 -0.04 1.41 1.59 3kd7A1 LEU 70 H -0.20 0.47 -0.35 -0.55 8.37 7.74 3kd7A1 LEU 70 HA -0.30 0.30 0.56 -0.75 4.35 4.16 3kd7A1 LEU 70 HB2 -0.49 0.12 0.04 -0.04 1.64 1.27 3kd7A1 LEU 70 HB3 -0.89 -0.04 -0.01 -0.04 1.64 0.67 3kd7A1 LEU 70 HG -0.49 0.01 -0.11 -0.04 1.64 1.00 3kd7A1 LEU 70 HD13 -1.28 -0.02 -0.22 -0.04 0.93 -0.63 3kd7A1 LEU 70 HD23 -1.24 0.01 -0.01 -0.04 0.89 -0.39 3kd7A1 GLU 71 H -0.20 0.18 -0.25 -0.55 8.60 7.78 3kd7A1 GLU 71 HA -0.07 0.08 0.63 -0.75 4.29 4.18 3kd7A1 GLU 71 HB2 -0.21 0.02 0.21 -0.04 2.09 2.07 3kd7A1 GLU 71 HB3 -0.12 -0.04 0.02 -0.04 1.99 1.81 3kd7A1 GLU 71 HG2 -0.08 -0.04 0.03 -0.04 2.34 2.21 3kd7A1 GLU 71 HG3 -0.12 0.12 0.00 -0.04 2.34 2.29 3kd7A1 LEU 72 H -0.13 0.27 -0.23 -0.55 8.37 7.74 3kd7A1 LEU 72 HA -0.03 0.13 0.70 -0.75 4.35 4.39 3kd7A1 LEU 72 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.69 3kd7A1 LEU 72 HB3 0.02 -0.05 0.12 -0.04 1.64 1.69 3kd7A1 LEU 72 HG -0.17 0.04 0.02 -0.04 1.64 1.48 3kd7A1 LEU 72 HD13 -0.02 0.05 -0.06 -0.04 0.93 0.86 3kd7A1 LEU 72 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 3kd7A1 ASP 73 H -0.07 0.33 -0.27 -0.55 8.40 7.83 3kd7A1 ASP 73 HA -0.00 0.16 0.62 -0.75 4.63 4.65 3kd7A1 ASP 73 HB2 -0.01 -0.01 -0.03 -0.04 2.71 2.62 3kd7A1 ASP 73 HB3 -0.06 0.10 0.23 -0.04 2.70 2.94 3kd7A1 PRO 74 HA 0.08 0.17 0.54 -0.51 4.44 4.72 3kd7A1 PRO 74 HB2 0.25 -0.01 0.03 -0.04 2.28 2.51 3kd7A1 PRO 74 HB3 0.18 0.16 0.10 -0.04 2.02 2.42 3kd7A1 PRO 74 HG2 0.09 -0.02 -0.03 -0.04 2.03 2.03 3kd7A1 PRO 74 HG3 0.07 0.06 -0.01 -0.04 2.03 2.12 3kd7A1 PRO 74 HD2 0.03 0.07 0.05 -0.04 3.68 3.78 3kd7A1 PRO 74 HD3 0.01 0.25 -0.34 -0.04 3.65 3.53 3kd7A1 ASN 75 H 0.06 0.07 -0.29 -0.55 8.53 7.82 3kd7A1 ASN 75 HA 0.15 0.24 0.68 -0.75 4.76 5.07 3kd7A1 ASN 75 HB2 0.04 -0.03 0.03 -0.04 2.88 2.88 3kd7A1 ASN 75 HB3 0.04 0.00 0.12 -0.04 2.79 2.91 3kd7A1 ASN 75 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 3kd7A1 ASN 75 HD22 0.03 -0.02 0.01 -0.04 7.74 7.71 3kd7A1 ASN 76 H 0.01 0.31 -0.42 -0.55 8.53 7.88 3kd7A1 ASN 76 HA -0.06 0.05 0.59 -0.75 4.76 4.59 3kd7A1 ASN 76 HB2 -0.16 0.06 0.09 -0.04 2.88 2.83 3kd7A1 ASN 76 HB3 -0.24 0.10 0.17 -0.04 2.79 2.78 3kd7A1 ASN 76 HD21 -1.51 -0.02 -0.02 -0.04 7.03 5.44 3kd7A1 ASN 76 HD22 -0.44 0.10 -0.01 -0.04 7.74 7.35 3kd7A1 ALA 77 H 0.06 0.35 0.25 -0.55 8.40 8.51 3kd7A1 ALA 77 HA 0.37 0.13 0.31 -0.75 4.34 4.39 3kd7A1 ALA 77 HB3 0.08 0.07 0.11 -0.04 1.41 1.63 3kd7A1 LYS 78 H 0.00 0.09 -0.14 -0.55 8.42 7.82 3kd7A1 LYS 78 HA 0.15 0.13 0.44 -0.75 4.32 4.29 3kd7A1 LYS 78 HB2 0.01 -0.02 -0.01 -0.04 1.87 1.81 3kd7A1 LYS 78 HB3 0.17 0.05 0.02 -0.04 1.79 1.99 3kd7A1 LYS 78 HG2 0.05 0.07 0.01 -0.04 1.46 1.55 3kd7A1 LYS 78 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 3kd7A1 LYS 78 HD2 -0.07 -0.03 -0.00 -0.04 1.69 1.54 3kd7A1 LYS 78 HD3 0.08 0.04 -0.01 -0.04 1.68 1.75 3kd7A1 LYS 78 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.92 3kd7A1 LYS 78 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3kd7A1 ALA 79 H -0.15 0.13 -0.28 -0.55 8.40 7.55 3kd7A1 ALA 79 HA -0.33 0.03 0.42 -0.75 4.34 3.71 3kd7A1 ALA 79 HB3 -0.26 0.06 0.03 -0.04 1.41 1.20 3kd7A1 TRP 80 H 0.04 0.43 -0.19 -0.55 7.97 7.70 3kd7A1 TRP 80 HA -0.04 0.02 0.37 -0.75 4.62 4.21 3kd7A1 TRP 80 HB2 0.02 0.09 0.10 -0.04 3.23 3.40 3kd7A1 TRP 80 HB3 0.04 0.13 -0.05 -0.04 3.23 3.31 3kd7A1 TRP 80 HD1 -0.02 -0.06 -0.40 -0.04 7.22 6.70 3kd7A1 TRP 80 HE1 -0.01 0.58 0.08 -0.04 10.20 10.80 3kd7A1 TRP 80 HE3 0.02 -0.07 0.05 -0.04 7.59 7.55 3kd7A1 TRP 80 HZ2 -0.00 0.03 0.02 -0.04 7.44 7.45 3kd7A1 TRP 80 HZ3 0.03 -0.05 -0.05 -0.04 7.13 7.01 3kd7A1 TRP 80 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 3kd7A1 TYR 81 H 0.31 0.45 -0.26 -0.55 8.29 8.23 3kd7A1 TYR 81 HA 0.27 0.05 0.34 -0.75 4.56 4.47 3kd7A1 TYR 81 HB2 0.13 0.03 0.08 -0.04 3.06 3.27 3kd7A1 TYR 81 HB3 0.08 0.08 0.20 -0.04 2.98 3.29 3kd7A1 TYR 81 HD2 0.08 0.03 -0.01 -0.04 7.15 7.21 3kd7A1 TYR 81 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 3kd7A1 ARG 82 H -0.12 0.58 -0.10 -0.55 8.46 8.27 3kd7A1 ARG 82 HA -0.56 0.02 0.45 -0.75 4.34 3.49 3kd7A1 ARG 82 HB2 -0.61 0.08 0.11 -0.04 1.90 1.44 3kd7A1 ARG 82 HB3 -0.68 -0.05 -0.01 -0.04 1.80 1.02 3kd7A1 ARG 82 HG2 -0.37 -0.03 -0.00 -0.04 1.67 1.23 3kd7A1 ARG 82 HG3 0.04 0.07 0.03 -0.04 1.67 1.77 3kd7A1 ARG 82 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.07 3kd7A1 ARG 82 HD3 -0.14 -0.01 -0.04 -0.04 3.22 2.99 3kd7A1 ARG 83 H -0.35 0.67 -0.16 -0.55 8.46 8.07 3kd7A1 ARG 83 HA 0.02 -0.02 0.53 -0.75 4.34 4.11 3kd7A1 ARG 83 HB2 -0.17 0.09 0.06 -0.04 1.90 1.85 3kd7A1 ARG 83 HB3 0.00 0.11 0.00 -0.04 1.80 1.87 3kd7A1 ARG 83 HG2 -0.43 -0.07 -0.00 -0.04 1.67 1.13 3kd7A1 ARG 83 HG3 -0.06 -0.07 0.06 -0.04 1.67 1.56 3kd7A1 ARG 83 HD2 -0.03 0.03 0.00 -0.04 3.22 3.18 3kd7A1 ARG 83 HD3 -0.03 -0.02 -0.16 -0.04 3.22 2.97 3kd7A1 GLY 84 H -0.05 0.42 -0.43 -0.55 8.43 7.83 3kd7A1 GLY 84 HA2 -0.11 -0.01 0.51 -0.51 4.01 3.88 3kd7A1 GLY 84 HA3 -0.43 0.14 0.29 -0.51 4.01 3.49 3kd7A1 ASN 85 H -0.11 0.45 -0.07 -0.55 8.53 8.25 3kd7A1 ASN 85 HA 0.20 0.04 0.56 -0.75 4.76 4.81 3kd7A1 ASN 85 HB2 0.11 0.10 0.15 -0.04 2.88 3.19 3kd7A1 ASN 85 HB3 0.22 -0.03 -0.01 -0.04 2.79 2.93 3kd7A1 ASN 85 HD21 -0.32 -0.01 -0.04 -0.04 7.03 6.61 3kd7A1 ASN 85 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 3kd7A1 ALA 86 H 0.11 0.60 -0.10 -0.55 8.40 8.47 3kd7A1 ALA 86 HA -0.09 -0.01 0.40 -0.75 4.34 3.89 3kd7A1 ALA 86 HB3 0.15 0.04 0.11 -0.04 1.41 1.67 3kd7A1 TYR 87 H -0.04 0.68 -0.18 -0.55 8.29 8.20 3kd7A1 TYR 87 HA -0.03 -0.03 0.35 -0.75 4.56 4.10 3kd7A1 TYR 87 HB2 -0.06 0.16 0.08 -0.04 3.06 3.19 3kd7A1 TYR 87 HB3 -0.04 0.04 -0.03 -0.04 2.98 2.92 3kd7A1 TYR 87 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.99 3kd7A1 TYR 87 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 3kd7A1 TYR 88 H 0.19 0.47 -0.31 -0.55 8.29 8.09 3kd7A1 TYR 88 HA 0.05 -0.06 0.32 -0.75 4.56 4.11 3kd7A1 TYR 88 HB2 0.16 -0.00 0.10 -0.04 3.06 3.28 3kd7A1 TYR 88 HB3 0.10 0.13 0.22 -0.04 2.98 3.39 3kd7A1 TYR 88 HD2 0.24 0.00 -0.08 -0.04 7.15 7.27 3kd7A1 TYR 88 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.84 3kd7A1 LYS 89 H -0.03 0.71 -0.06 -0.55 8.42 8.49 3kd7A1 LYS 89 HA -0.20 0.02 0.44 -0.75 4.32 3.83 3kd7A1 LYS 89 HB2 -0.64 0.11 0.17 -0.04 1.87 1.47 3kd7A1 LYS 89 HB3 -0.47 -0.05 0.06 -0.04 1.79 1.28 3kd7A1 LYS 89 HG2 -0.12 0.09 0.04 -0.04 1.46 1.43 3kd7A1 LYS 89 HG3 -1.06 -0.07 -0.05 -0.04 1.46 0.24 3kd7A1 LYS 89 HD2 -0.25 -0.01 0.02 -0.04 1.69 1.41 3kd7A1 LYS 89 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.59 3kd7A1 LYS 89 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.00 3kd7A1 LYS 89 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.87 3kd7A1 GLN 90 H -0.11 0.43 -0.25 -0.55 8.47 7.98 3kd7A1 GLN 90 HA -0.07 0.06 0.47 -0.75 4.36 4.08 3kd7A1 GLN 90 HB2 0.01 0.08 0.11 -0.04 2.15 2.31 3kd7A1 GLN 90 HB3 -0.01 -0.05 0.11 -0.04 2.02 2.02 3kd7A1 GLN 90 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 3kd7A1 GLN 90 HG3 0.02 0.13 -0.03 -0.04 2.39 2.47 3kd7A1 GLN 90 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.89 3kd7A1 GLN 90 HE22 0.08 -0.07 -0.07 -0.04 7.69 7.59 3kd7A1 GLY 91 H -0.32 0.44 -0.76 -0.55 8.43 7.25 3kd7A1 GLY 91 HA2 -0.98 0.06 0.29 -0.51 4.01 2.86 3kd7A1 GLY 91 HA3 -0.40 0.04 0.49 -0.51 4.01 3.62 3kd7A1 ASP 92 H -0.22 0.69 -0.17 -0.55 8.40 8.15 3kd7A1 ASP 92 HA -0.21 0.11 0.88 -0.75 4.63 4.66 3kd7A1 ASP 92 HB2 -0.01 0.11 0.04 -0.04 2.71 2.81 3kd7A1 ASP 92 HB3 -0.00 -0.09 0.17 -0.04 2.70 2.73 3kd7A1 TYR 93 H -0.14 0.31 0.01 -0.55 8.29 7.92 3kd7A1 TYR 93 HA 0.09 0.12 0.14 -0.75 4.56 4.16 3kd7A1 TYR 93 HB2 0.02 0.01 0.04 -0.04 3.06 3.10 3kd7A1 TYR 93 HB3 0.08 0.02 0.03 -0.04 2.98 3.07 3kd7A1 TYR 93 HD2 0.11 -0.03 -0.03 -0.04 7.15 7.17 3kd7A1 TYR 93 HE2 -0.30 0.05 0.03 -0.04 6.85 6.59 3kd7A1 GLN 94 H 0.02 0.09 -0.07 -0.55 8.47 7.96 3kd7A1 GLN 94 HA 0.03 0.16 0.61 -0.75 4.36 4.41 3kd7A1 GLN 94 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.13 3kd7A1 GLN 94 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.97 3kd7A1 GLN 94 HG2 0.04 -0.03 0.02 -0.04 2.40 2.38 3kd7A1 GLN 94 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 3kd7A1 GLN 94 HE21 -0.00 0.03 0.00 -0.04 6.97 6.95 3kd7A1 GLN 94 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 3kd7A1 LYS 95 H -0.18 0.11 -0.13 -0.55 8.42 7.66 3kd7A1 LYS 95 HA -0.18 0.09 0.46 -0.75 4.32 3.94 3kd7A1 LYS 95 HB2 -0.89 0.04 0.02 -0.04 1.87 1.00 3kd7A1 LYS 95 HB3 -1.14 0.06 0.00 -0.04 1.79 0.67 3kd7A1 LYS 95 HG2 -0.25 0.03 -0.01 -0.04 1.46 1.20 3kd7A1 LYS 95 HG3 -0.27 -0.07 0.00 -0.04 1.46 1.09 3kd7A1 LYS 95 HD2 -0.71 0.01 -0.01 -0.04 1.69 0.94 3kd7A1 LYS 95 HD3 -0.35 0.03 -0.02 -0.04 1.68 1.31 3kd7A1 LYS 95 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 3kd7A1 LYS 95 HE3 -0.11 0.00 -0.02 -0.04 2.99 2.82 3kd7A1 ALA 96 H -0.07 0.33 -0.32 -0.55 8.40 7.78 3kd7A1 ALA 96 HA -0.14 0.07 0.62 -0.75 4.34 4.14 3kd7A1 ALA 96 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 3kd7A1 ILE 97 H 0.04 0.47 -0.17 -0.55 8.25 8.04 3kd7A1 ILE 97 HA 0.18 0.01 0.42 -0.75 4.18 4.04 3kd7A1 ILE 97 HB 0.04 0.11 0.22 -0.04 1.89 2.23 3kd7A1 ILE 97 HG12 0.13 -0.05 0.06 -0.04 1.49 1.59 3kd7A1 ILE 97 HG13 0.15 0.17 0.17 -0.04 1.21 1.65 3kd7A1 ILE 97 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3kd7A1 ILE 97 HD13 0.07 -0.03 0.01 -0.04 0.88 0.89 3kd7A1 GLU 98 H -0.02 0.54 -0.15 -0.55 8.60 8.43 3kd7A1 GLU 98 HA -0.03 0.01 0.36 -0.75 4.29 3.87 3kd7A1 GLU 98 HB2 -0.04 0.11 0.12 -0.04 2.09 2.23 3kd7A1 GLU 98 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 3kd7A1 GLU 98 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 3kd7A1 GLU 98 HG3 -0.04 -0.02 0.03 -0.04 2.34 2.27 3kd7A1 ASP 99 H 0.00 0.55 -0.23 -0.55 8.40 8.17 3kd7A1 ASP 99 HA 0.11 0.02 0.47 -0.75 4.63 4.48 3kd7A1 ASP 99 HB2 0.06 0.06 0.15 -0.04 2.71 2.95 3kd7A1 ASP 99 HB3 0.29 0.21 0.04 -0.04 2.70 3.20 3kd7A1 TYR 100 H -0.01 0.60 -0.11 -0.55 8.29 8.22 3kd7A1 TYR 100 HA 0.12 0.01 0.40 -0.75 4.56 4.34 3kd7A1 TYR 100 HB2 0.05 0.08 0.17 -0.04 3.06 3.32 3kd7A1 TYR 100 HB3 0.06 -0.05 -0.03 -0.04 2.98 2.92 3kd7A1 TYR 100 HD2 0.12 -0.04 -0.07 -0.04 7.15 7.12 3kd7A1 TYR 100 HE2 -0.07 0.02 -0.08 -0.04 6.85 6.67 3kd7A1 GLN 101 H 0.07 0.58 -0.12 -0.55 8.47 8.46 3kd7A1 GLN 101 HA 0.01 0.03 0.44 -0.75 4.36 4.08 3kd7A1 GLN 101 HB2 -0.04 0.16 0.12 -0.04 2.15 2.35 3kd7A1 GLN 101 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.87 3kd7A1 GLN 101 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.35 3kd7A1 GLN 101 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 3kd7A1 GLN 101 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3kd7A1 GLN 101 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 3kd7A1 LYS 102 H -0.19 0.36 -0.26 -0.55 8.42 7.78 3kd7A1 LYS 102 HA -0.35 0.03 0.43 -0.75 4.32 3.67 3kd7A1 LYS 102 HB2 -0.67 0.18 0.17 -0.04 1.87 1.51 3kd7A1 LYS 102 HB3 -1.47 0.04 0.00 -0.04 1.79 0.32 3kd7A1 LYS 102 HG2 -1.71 -0.00 0.01 -0.04 1.46 -0.28 3kd7A1 LYS 102 HG3 -0.89 0.00 0.05 -0.04 1.46 0.58 3kd7A1 LYS 102 HD2 -0.34 -0.03 -0.00 -0.04 1.69 1.27 3kd7A1 LYS 102 HD3 -0.40 0.00 0.01 -0.04 1.68 1.25 3kd7A1 LYS 102 HE2 -0.26 0.01 0.01 -0.04 2.99 2.71 3kd7A1 LYS 102 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.74 3kd7A1 ALA 103 H -0.05 0.38 -0.36 -0.55 8.40 7.82 3kd7A1 ALA 103 HA 0.04 0.02 0.56 -0.75 4.34 4.21 3kd7A1 ALA 103 HB3 0.23 0.02 0.06 -0.04 1.41 1.68 3kd7A1 LEU 104 H -0.02 0.31 -0.25 -0.55 8.37 7.88 3kd7A1 LEU 104 HA -0.02 0.08 0.65 -0.75 4.35 4.31 3kd7A1 LEU 104 HB2 -0.01 0.07 0.16 -0.04 1.64 1.81 3kd7A1 LEU 104 HB3 -0.02 0.00 0.07 -0.04 1.64 1.64 3kd7A1 LEU 104 HG 0.02 0.05 -0.00 -0.04 1.64 1.67 3kd7A1 LEU 104 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3kd7A1 LEU 104 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.80 3kd7A1 GLU 105 H -0.08 0.43 -0.09 -0.55 8.60 8.32 3kd7A1 GLU 105 HA -0.05 0.07 0.51 -0.75 4.29 4.07 3kd7A1 GLU 105 HB2 -0.13 0.09 0.11 -0.04 2.09 2.12 3kd7A1 GLU 105 HB3 -0.08 -0.05 0.04 -0.04 1.99 1.87 3kd7A1 GLU 105 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 3kd7A1 GLU 105 HG3 -0.07 0.06 0.05 -0.04 2.34 2.34 3kd7A1 LEU 106 H -0.05 0.18 -0.64 -0.55 8.37 7.31 3kd7A1 LEU 106 HA -0.02 0.12 0.72 -0.75 4.35 4.42 3kd7A1 LEU 106 HB2 0.02 0.07 0.06 -0.04 1.64 1.74 3kd7A1 LEU 106 HB3 0.02 -0.07 0.19 -0.04 1.64 1.74 3kd7A1 LEU 106 HG -0.07 0.06 -0.08 -0.04 1.64 1.52 3kd7A1 LEU 106 HD13 0.11 0.03 -0.03 -0.04 0.93 0.99 3kd7A1 LEU 106 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3kd7A1 ASP 107 H -0.02 0.46 -0.55 -0.55 8.40 7.74 3kd7A1 ASP 107 HA -0.01 0.11 0.88 -0.75 4.63 4.85 3kd7A1 ASP 107 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 3kd7A1 ASP 107 HB3 -0.02 0.07 0.25 -0.04 2.70 2.96 3kd7A1 PRO 108 HA -0.01 0.20 0.40 -0.51 4.44 4.52 3kd7A1 PRO 108 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 3kd7A1 PRO 108 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 3kd7A1 PRO 108 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.03 3kd7A1 PRO 108 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 3kd7A1 PRO 108 HD2 -0.01 0.05 0.13 -0.04 3.68 3.81 3kd7A1 PRO 108 HD3 -0.01 0.30 0.14 -0.04 3.65 4.04