============================================================================= 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 5 1.040 -12.754 -17.786 6.283 -99.200 -91.000 TRP6 5 1.020 -14.400 -19.095 7.365 -99.200 -91.000 TYR 12 0.840 -23.328 -20.747 1.676 -99.200 -91.000 TYR 13 0.840 -21.868 -14.440 -7.308 -99.200 -91.000 TYR 18 0.840 -26.993 -13.976 -5.668 -99.200 -91.000 TYR 24 0.840 -19.582 -18.340 5.299 -99.200 -91.000 TYR 25 0.840 -17.878 -13.340 -1.872 -99.200 -91.000 TRP 39 1.040 -11.588 -4.471 -0.726 -99.200 -91.000 TRP6 39 1.020 -12.953 -3.278 0.792 -99.200 -91.000 TYR 40 0.840 -14.668 -8.929 -9.770 -99.200 -91.000 TYR 46 0.840 -23.206 -5.719 -0.511 -99.200 -91.000 TYR 47 0.840 -24.712 -6.123 -11.483 -99.200 -91.000 TYR 52 0.840 -28.363 -2.776 -9.727 -99.200 -91.000 TYR 58 0.840 -18.768 -3.188 -0.325 -99.200 -91.000 TYR 59 0.840 -18.623 -4.650 -9.095 -99.200 -91.000 TRP 73 1.040 -10.740 -0.569 -14.704 -99.200 -91.000 TRP6 73 1.020 -11.271 1.643 -14.057 -99.200 -91.000 TYR 74 0.840 -18.483 -6.721 -18.497 -99.200 -91.000 TYR 80 0.840 -20.600 3.996 -12.504 -99.200 -91.000 TYR 81 0.840 -27.062 -0.876 -19.957 -99.200 -91.000 TYR 86 0.840 -28.095 4.253 -20.197 -99.200 -91.000 TYR 93 0.840 -19.994 -1.141 -20.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kd7B1 SER 8 HA -0.02 -0.12 0.24 -0.75 4.49 3.84 3kd7B1 SER 8 HB2 -0.05 0.05 0.04 -0.04 3.95 3.95 3kd7B1 SER 8 HB3 -0.09 0.02 0.08 -0.04 3.93 3.90 3kd7B1 ALA 9 H 0.01 0.08 0.13 -0.55 8.40 8.07 3kd7B1 ALA 9 HA 0.06 0.24 0.71 -0.75 4.34 4.60 3kd7B1 ALA 9 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 3kd7B1 GLU 10 H 0.02 0.11 0.04 -0.55 8.60 8.21 3kd7B1 GLU 10 HA 0.09 0.16 0.62 -0.75 4.29 4.40 3kd7B1 GLU 10 HB2 0.05 -0.02 0.18 -0.04 2.09 2.26 3kd7B1 GLU 10 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 3kd7B1 GLU 10 HG2 0.03 0.05 0.04 -0.04 2.34 2.41 3kd7B1 GLU 10 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 3kd7B1 ALA 11 H -0.08 0.31 -0.76 -0.55 8.40 7.32 3kd7B1 ALA 11 HA -0.13 0.09 0.47 -0.75 4.34 4.01 3kd7B1 ALA 11 HB3 -0.38 0.05 -0.02 -0.04 1.41 1.02 3kd7B1 TRP 12 H -0.03 0.27 -0.06 -0.55 7.97 7.60 3kd7B1 TRP 12 HA -0.08 0.08 0.44 -0.75 4.62 4.31 3kd7B1 TRP 12 HB2 0.03 0.02 0.05 -0.04 3.23 3.29 3kd7B1 TRP 12 HB3 0.06 0.16 0.02 -0.04 3.23 3.43 3kd7B1 TRP 12 HD1 0.02 0.10 0.10 -0.04 7.22 7.40 3kd7B1 TRP 12 HE1 0.01 0.03 0.04 -0.04 10.20 10.25 3kd7B1 TRP 12 HE3 -0.17 -0.06 0.01 -0.04 7.59 7.34 3kd7B1 TRP 12 HZ2 0.02 0.02 0.00 -0.04 7.44 7.44 3kd7B1 TRP 12 HZ3 -0.08 -0.01 -0.03 -0.04 7.13 6.97 3kd7B1 TRP 12 HH2 0.04 0.00 -0.02 -0.04 7.19 7.17 3kd7B1 LYS 13 H 0.18 0.08 -0.35 -0.55 8.42 7.78 3kd7B1 LYS 13 HA 0.27 0.10 0.34 -0.75 4.32 4.28 3kd7B1 LYS 13 HB2 0.16 -0.01 0.07 -0.04 1.87 2.05 3kd7B1 LYS 13 HB3 0.11 0.16 0.08 -0.04 1.79 2.10 3kd7B1 LYS 13 HG2 0.23 -0.03 -0.14 -0.04 1.46 1.48 3kd7B1 LYS 13 HG3 0.17 0.00 -0.03 -0.04 1.46 1.56 3kd7B1 LYS 13 HD2 0.08 0.05 -0.05 -0.04 1.69 1.73 3kd7B1 LYS 13 HD3 0.10 0.01 -0.09 -0.04 1.68 1.66 3kd7B1 LYS 13 HE2 0.08 -0.02 -0.14 -0.04 2.99 2.86 3kd7B1 LYS 13 HE3 0.08 -0.01 -0.04 -0.04 2.99 2.98 3kd7B1 ASN 14 H 0.04 0.36 -0.20 -0.55 8.53 8.19 3kd7B1 ASN 14 HA 0.06 0.03 0.41 -0.75 4.76 4.50 3kd7B1 ASN 14 HB2 -0.02 0.11 0.09 -0.04 2.88 3.01 3kd7B1 ASN 14 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 3kd7B1 ASN 14 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.97 3kd7B1 ASN 14 HD22 -0.01 0.03 0.01 -0.04 7.74 7.73 3kd7B1 LEU 15 H -0.02 0.34 -0.28 -0.55 8.37 7.86 3kd7B1 LEU 15 HA -0.07 0.07 0.63 -0.75 4.35 4.23 3kd7B1 LEU 15 HB2 -0.16 0.06 0.10 -0.04 1.64 1.59 3kd7B1 LEU 15 HB3 -0.10 0.11 0.11 -0.04 1.64 1.72 3kd7B1 LEU 15 HG -0.27 -0.01 -0.14 -0.04 1.64 1.18 3kd7B1 LEU 15 HD13 -0.10 -0.01 0.04 -0.04 0.93 0.81 3kd7B1 LEU 15 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.49 3kd7B1 GLY 16 H 0.03 0.59 -0.17 -0.55 8.43 8.33 3kd7B1 GLY 16 HA2 -0.03 -0.01 0.54 -0.51 4.01 4.00 3kd7B1 GLY 16 HA3 -0.51 0.12 0.28 -0.51 4.01 3.39 3kd7B1 ASN 17 H 0.06 0.58 -0.04 -0.55 8.53 8.58 3kd7B1 ASN 17 HA 0.21 0.01 0.43 -0.75 4.76 4.66 3kd7B1 ASN 17 HB2 0.08 0.10 0.13 -0.04 2.88 3.15 3kd7B1 ASN 17 HB3 0.11 -0.02 -0.00 -0.04 2.79 2.83 3kd7B1 ASN 17 HD21 0.12 -0.06 -0.15 -0.04 7.03 6.90 3kd7B1 ASN 17 HD22 0.09 -0.03 -0.10 -0.04 7.74 7.66 3kd7B1 ALA 18 H 0.04 0.30 -0.51 -0.55 8.40 7.68 3kd7B1 ALA 18 HA 0.00 0.03 0.38 -0.75 4.34 4.01 3kd7B1 ALA 18 HB3 -0.12 0.05 0.11 -0.04 1.41 1.42 3kd7B1 TYR 19 H 0.14 0.40 -0.16 -0.55 8.29 8.12 3kd7B1 TYR 19 HA -0.03 0.03 0.48 -0.75 4.56 4.29 3kd7B1 TYR 19 HB2 0.01 0.10 0.02 -0.04 3.06 3.15 3kd7B1 TYR 19 HB3 -0.03 -0.11 -0.18 -0.04 2.98 2.62 3kd7B1 TYR 19 HD2 0.02 0.11 -0.04 -0.04 7.15 7.20 3kd7B1 TYR 19 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 3kd7B1 TYR 20 H 0.26 0.48 -0.14 -0.55 8.29 8.34 3kd7B1 TYR 20 HA 0.11 0.11 0.35 -0.75 4.56 4.38 3kd7B1 TYR 20 HB2 0.24 -0.03 0.10 -0.04 3.06 3.33 3kd7B1 TYR 20 HB3 0.17 0.09 0.15 -0.04 2.98 3.36 3kd7B1 TYR 20 HD2 0.25 -0.01 -0.12 -0.04 7.15 7.24 3kd7B1 TYR 20 HE2 0.08 -0.01 -0.31 -0.04 6.85 6.57 3kd7B1 LYS 21 H 0.23 0.54 -0.20 -0.55 8.42 8.43 3kd7B1 LYS 21 HA 0.06 0.02 0.41 -0.75 4.32 4.06 3kd7B1 LYS 21 HB2 0.08 0.12 0.10 -0.04 1.87 2.13 3kd7B1 LYS 21 HB3 0.06 -0.05 0.04 -0.04 1.79 1.80 3kd7B1 LYS 21 HG2 0.36 -0.05 0.03 -0.04 1.46 1.75 3kd7B1 LYS 21 HG3 0.15 -0.01 0.01 -0.04 1.46 1.57 3kd7B1 LYS 21 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 3kd7B1 LYS 21 HD3 0.17 -0.01 0.02 -0.04 1.68 1.82 3kd7B1 LYS 21 HE2 0.19 -0.02 -0.02 -0.04 2.99 3.09 3kd7B1 LYS 21 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 3kd7B1 GLN 22 H -0.03 0.29 -0.58 -0.55 8.47 7.61 3kd7B1 GLN 22 HA -0.06 0.09 0.60 -0.75 4.36 4.23 3kd7B1 GLN 22 HB2 -0.09 0.08 0.14 -0.04 2.15 2.24 3kd7B1 GLN 22 HB3 -0.07 0.03 0.22 -0.04 2.02 2.16 3kd7B1 GLN 22 HG2 -0.06 -0.06 0.26 -0.04 2.40 2.49 3kd7B1 GLN 22 HG3 -0.06 0.00 0.14 -0.04 2.39 2.43 3kd7B1 GLN 22 HE21 -0.10 -0.04 0.01 -0.04 6.97 6.80 3kd7B1 GLN 22 HE22 -0.00 -0.02 0.06 -0.04 7.69 7.69 3kd7B1 GLY 23 H -0.22 0.32 -0.79 -0.55 8.43 7.19 3kd7B1 GLY 23 HA2 -0.34 0.02 0.30 -0.51 4.01 3.48 3kd7B1 GLY 23 HA3 -0.20 0.04 0.48 -0.51 4.01 3.82 3kd7B1 ASP 24 H -0.23 0.25 -0.81 -0.55 8.40 7.06 3kd7B1 ASP 24 HA -0.29 -0.01 0.54 -0.75 4.63 4.11 3kd7B1 ASP 24 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 3kd7B1 ASP 24 HB3 0.08 -0.00 0.04 -0.04 2.70 2.78 3kd7B1 TYR 25 H -0.13 0.11 0.24 -0.55 8.29 7.96 3kd7B1 TYR 25 HA 0.03 0.18 0.86 -0.75 4.56 4.88 3kd7B1 TYR 25 HB2 -0.07 0.02 0.01 -0.04 3.06 2.98 3kd7B1 TYR 25 HB3 -0.02 -0.05 0.11 -0.04 2.98 2.97 3kd7B1 TYR 25 HD2 -0.09 -0.12 -0.04 -0.04 7.15 6.87 3kd7B1 TYR 25 HE2 -0.45 -0.01 -0.02 -0.04 6.85 6.33 3kd7B1 GLN 26 H -0.03 0.08 0.14 -0.55 8.47 8.11 3kd7B1 GLN 26 HA -0.09 0.16 0.58 -0.75 4.36 4.26 3kd7B1 GLN 26 HB2 -0.04 0.05 0.14 -0.04 2.15 2.26 3kd7B1 GLN 26 HB3 -0.09 -0.00 0.09 -0.04 2.02 1.98 3kd7B1 GLN 26 HG2 -0.09 0.00 0.09 -0.04 2.40 2.36 3kd7B1 GLN 26 HG3 -0.06 0.06 0.03 -0.04 2.39 2.38 3kd7B1 GLN 26 HE21 -0.09 0.02 -0.05 -0.04 6.97 6.81 3kd7B1 GLN 26 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 3kd7B1 LYS 27 H -0.17 0.10 -0.14 -0.55 8.42 7.66 3kd7B1 LYS 27 HA -0.38 0.15 0.57 -0.75 4.32 3.90 3kd7B1 ALA 28 H -0.09 0.03 -0.56 -0.55 8.40 7.24 3kd7B1 ALA 28 HA -0.14 0.10 0.58 -0.75 4.34 4.13 3kd7B1 ALA 28 HB3 0.11 0.06 0.05 -0.04 1.41 1.59 3kd7B1 ILE 29 H -0.11 0.45 -0.21 -0.55 8.25 7.84 3kd7B1 ILE 29 HA -0.00 0.04 0.44 -0.75 4.18 3.90 3kd7B1 ILE 29 HB -0.20 0.14 0.14 -0.04 1.89 1.94 3kd7B1 ILE 29 HG12 -0.64 -0.03 0.05 -0.04 1.49 0.83 3kd7B1 ILE 29 HG13 -0.19 0.08 0.12 -0.04 1.21 1.18 3kd7B1 ILE 29 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.59 3kd7B1 ILE 29 HD13 -0.50 -0.02 -0.04 -0.04 0.88 0.28 3kd7B1 GLU 30 H -0.27 0.28 -0.34 -0.55 8.60 7.72 3kd7B1 GLU 30 HA -0.28 0.04 0.30 -0.75 4.29 3.60 3kd7B1 GLU 30 HB2 -0.37 0.07 0.14 -0.04 2.09 1.89 3kd7B1 GLU 30 HB3 -0.76 0.14 0.07 -0.04 1.99 1.40 3kd7B1 GLU 30 HG2 -0.58 -0.02 -0.07 -0.04 2.34 1.64 3kd7B1 GLU 30 HG3 -0.34 -0.01 0.03 -0.04 2.34 1.99 3kd7B1 TYR 31 H -0.26 0.33 -0.44 -0.55 8.29 7.36 3kd7B1 TYR 31 HA -0.20 0.09 0.66 -0.75 4.56 4.36 3kd7B1 TYR 31 HB2 -0.13 0.06 0.05 -0.04 3.06 3.00 3kd7B1 TYR 31 HB3 0.13 0.02 0.07 -0.04 2.98 3.16 3kd7B1 TYR 31 HD2 -0.15 0.05 -0.05 -0.04 7.15 6.96 3kd7B1 TYR 31 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.63 3kd7B1 TYR 32 H -0.11 0.42 -0.12 -0.55 8.29 7.92 3kd7B1 TYR 32 HA -0.01 0.02 0.65 -0.75 4.56 4.46 3kd7B1 TYR 32 HB2 -0.14 0.05 0.17 -0.04 3.06 3.11 3kd7B1 TYR 32 HB3 -0.14 0.00 0.00 -0.04 2.98 2.80 3kd7B1 TYR 32 HD2 -0.06 -0.06 -0.14 -0.04 7.15 6.86 3kd7B1 TYR 32 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 3kd7B1 GLN 33 H -0.07 0.70 -0.03 -0.55 8.47 8.53 3kd7B1 GLN 33 HA -0.14 0.13 0.50 -0.75 4.36 4.09 3kd7B1 GLN 33 HB2 -0.14 0.09 0.08 -0.04 2.15 2.13 3kd7B1 GLN 33 HB3 -0.11 -0.02 -0.04 -0.04 2.02 1.81 3kd7B1 GLN 33 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 3kd7B1 GLN 33 HG3 -0.09 0.01 0.03 -0.04 2.39 2.30 3kd7B1 GLN 33 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3kd7B1 GLN 33 HE22 0.06 -0.00 -0.02 -0.04 7.69 7.69 3kd7B1 LYS 34 H -0.18 0.28 -0.31 -0.55 8.42 7.65 3kd7B1 LYS 34 HA -0.24 0.05 0.32 -0.75 4.32 3.70 3kd7B1 ALA 35 H -0.07 0.20 -0.94 -0.55 8.40 7.05 3kd7B1 ALA 35 HA 0.09 0.04 0.63 -0.75 4.34 4.34 3kd7B1 ALA 35 HB3 0.10 0.06 0.07 -0.04 1.41 1.60 3kd7B1 LEU 36 H -0.13 0.41 -0.11 -0.55 8.37 7.99 3kd7B1 LEU 36 HA -0.05 -0.29 -0.47 -0.75 4.35 2.78 3kd7B1 GLU 37 H -0.05 0.03 0.02 -0.55 8.60 8.05 3kd7B1 GLU 37 HA -0.03 0.04 0.20 -0.75 4.29 3.75 3kd7B1 LEU 38 H -0.02 0.28 -0.34 -0.55 8.37 7.74 3kd7B1 LEU 38 HA 0.04 -0.06 0.24 -0.75 4.35 3.81 3kd7B1 ASP 39 H 0.01 0.31 -0.00 -0.55 8.40 8.16 3kd7B1 ASP 39 HA 0.06 0.12 0.74 -0.75 4.63 4.79 3kd7B1 ASP 39 HB2 0.06 0.09 -0.18 -0.04 2.71 2.64 3kd7B1 ASP 39 HB3 0.05 -0.08 0.05 -0.04 2.70 2.68 3kd7B1 PRO 40 HA 0.15 0.17 0.57 -0.51 4.44 4.82 3kd7B1 PRO 40 HB2 0.16 0.02 -0.03 -0.04 2.28 2.39 3kd7B1 PRO 40 HB3 0.21 0.04 0.05 -0.04 2.02 2.27 3kd7B1 PRO 40 HG2 0.08 0.03 0.01 -0.04 2.03 2.11 3kd7B1 PRO 40 HG3 0.07 0.08 -0.07 -0.04 2.03 2.07 3kd7B1 PRO 40 HD2 0.07 0.07 0.17 -0.04 3.68 3.95 3kd7B1 PRO 40 HD3 0.05 0.43 -0.10 -0.04 3.65 3.99 3kd7B1 ASN 41 H 0.14 0.10 0.02 -0.55 8.53 8.24 3kd7B1 ASN 41 HA 0.21 0.24 0.67 -0.75 4.76 5.13 3kd7B1 ASN 41 HB2 0.09 -0.02 0.06 -0.04 2.88 2.98 3kd7B1 ASN 41 HB3 0.09 0.02 0.10 -0.04 2.79 2.96 3kd7B1 ASN 41 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 3kd7B1 ASN 41 HD22 0.06 -0.00 0.03 -0.04 7.74 7.79 3kd7B1 ASN 42 H 0.17 0.10 -0.43 -0.55 8.53 7.82 3kd7B1 ASN 42 HA 0.12 0.05 0.46 -0.75 4.76 4.65 3kd7B1 ASN 42 HB2 0.08 0.05 0.03 -0.04 2.88 3.00 3kd7B1 ASN 42 HB3 0.05 0.07 0.07 -0.04 2.79 2.95 3kd7B1 ASN 42 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.00 3kd7B1 ASN 42 HD22 0.06 0.11 -0.04 -0.04 7.74 7.82 3kd7B1 ALA 43 H 0.14 0.27 0.28 -0.55 8.40 8.55 3kd7B1 ALA 43 HA 0.34 0.15 0.35 -0.75 4.34 4.42 3kd7B1 ALA 43 HB3 0.07 0.06 0.14 -0.04 1.41 1.65 3kd7B1 SER 44 H 0.11 0.11 -0.13 -0.55 8.46 8.01 3kd7B1 SER 44 HA 0.13 0.08 0.48 -0.75 4.49 4.43 3kd7B1 SER 44 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 3kd7B1 SER 44 HB3 0.07 0.01 0.00 -0.04 3.93 3.97 3kd7B1 ALA 45 H 0.09 0.26 -0.42 -0.55 8.40 7.78 3kd7B1 ALA 45 HA -0.06 0.04 0.50 -0.75 4.34 4.06 3kd7B1 ALA 45 HB3 -0.12 0.08 0.03 -0.04 1.41 1.36 3kd7B1 TRP 46 H 0.26 0.32 -0.18 -0.55 7.97 7.82 3kd7B1 TRP 46 HA 0.07 0.07 0.48 -0.75 4.62 4.49 3kd7B1 TRP 46 HB2 0.06 0.08 0.06 -0.04 3.23 3.39 3kd7B1 TRP 46 HB3 0.09 0.13 -0.01 -0.04 3.23 3.39 3kd7B1 TRP 46 HD1 0.04 0.04 -0.33 -0.04 7.22 6.92 3kd7B1 TRP 46 HE1 0.03 0.44 -0.14 -0.04 10.20 10.50 3kd7B1 TRP 46 HE3 0.30 -0.06 0.03 -0.04 7.59 7.82 3kd7B1 TRP 46 HZ2 0.03 0.04 0.03 -0.04 7.44 7.49 3kd7B1 TRP 46 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.01 3kd7B1 TRP 46 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.13 3kd7B1 TYR 47 H 0.33 0.40 -0.14 -0.55 8.29 8.33 3kd7B1 TYR 47 HA 0.21 0.06 0.41 -0.75 4.56 4.48 3kd7B1 TYR 47 HB2 0.10 0.04 0.11 -0.04 3.06 3.27 3kd7B1 TYR 47 HB3 0.05 0.04 0.18 -0.04 2.98 3.22 3kd7B1 TYR 47 HD2 0.06 0.04 -0.03 -0.04 7.15 7.17 3kd7B1 TYR 47 HE2 -0.04 0.06 -0.20 -0.04 6.85 6.63 3kd7B1 ASN 48 H -0.02 0.53 -0.14 -0.55 8.53 8.35 3kd7B1 ASN 48 HA -0.52 0.01 0.36 -0.75 4.76 3.86 3kd7B1 ASN 48 HB2 -0.49 0.09 0.13 -0.04 2.88 2.57 3kd7B1 ASN 48 HB3 -1.04 -0.02 -0.03 -0.04 2.79 1.65 3kd7B1 ASN 48 HD21 0.08 -0.09 -0.03 -0.04 7.03 6.95 3kd7B1 ASN 48 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 3kd7B1 LEU 49 H -0.39 0.44 -0.38 -0.55 8.37 7.49 3kd7B1 LEU 49 HA -0.40 -0.01 0.45 -0.75 4.35 3.64 3kd7B1 LEU 49 HB2 -0.31 0.22 0.12 -0.04 1.64 1.63 3kd7B1 LEU 49 HB3 -0.25 0.12 0.08 -0.04 1.64 1.55 3kd7B1 LEU 49 HG -0.58 -0.04 -0.09 -0.04 1.64 0.89 3kd7B1 LEU 49 HD13 -0.16 -0.04 0.05 -0.04 0.93 0.74 3kd7B1 LEU 49 HD23 -0.25 0.02 -0.09 -0.04 0.89 0.53 3kd7B1 GLY 50 H -0.24 0.50 -0.30 -0.55 8.43 7.85 3kd7B1 GLY 50 HA2 -0.23 -0.04 0.40 -0.51 4.01 3.62 3kd7B1 GLY 50 HA3 -0.78 0.12 0.28 -0.51 4.01 3.11 3kd7B1 ASN 51 H -0.37 0.44 -0.23 -0.55 8.53 7.82 3kd7B1 ASN 51 HA 0.06 0.01 0.41 -0.75 4.76 4.48 3kd7B1 ASN 51 HB2 -0.38 0.21 0.11 -0.04 2.88 2.78 3kd7B1 ASN 51 HB3 -0.04 -0.01 -0.04 -0.04 2.79 2.66 3kd7B1 ASN 51 HD21 -1.31 -0.08 -0.16 -0.04 7.03 5.44 3kd7B1 ASN 51 HD22 -0.57 -0.02 -0.01 -0.04 7.74 7.10 3kd7B1 ALA 52 H -0.09 0.40 -0.24 -0.55 8.40 7.92 3kd7B1 ALA 52 HA 0.22 0.06 0.39 -0.75 4.34 4.26 3kd7B1 ALA 52 HB3 0.05 0.06 0.10 -0.04 1.41 1.58 3kd7B1 TYR 53 H -0.13 0.45 -0.10 -0.55 8.29 7.97 3kd7B1 TYR 53 HA -0.11 0.01 0.44 -0.75 4.56 4.14 3kd7B1 TYR 53 HB2 -0.16 0.11 0.09 -0.04 3.06 3.06 3kd7B1 TYR 53 HB3 -0.10 0.04 0.04 -0.04 2.98 2.92 3kd7B1 TYR 53 HD2 -0.27 0.04 -0.06 -0.04 7.15 6.82 3kd7B1 TYR 53 HE2 -0.42 0.01 -0.04 -0.04 6.85 6.37 3kd7B1 TYR 54 H 0.10 0.66 -0.15 -0.55 8.29 8.35 3kd7B1 TYR 54 HA -0.13 -0.08 0.30 -0.75 4.56 3.89 3kd7B1 TYR 54 HB2 0.11 -0.01 0.08 -0.04 3.06 3.20 3kd7B1 TYR 54 HB3 0.06 0.16 0.15 -0.04 2.98 3.32 3kd7B1 TYR 54 HD2 0.20 0.00 -0.17 -0.04 7.15 7.15 3kd7B1 TYR 54 HE2 0.15 -0.01 -0.25 -0.04 6.85 6.69 3kd7B1 LYS 55 H 0.01 0.63 -0.15 -0.55 8.42 8.35 3kd7B1 LYS 55 HA -0.14 0.03 0.42 -0.75 4.32 3.88 3kd7B1 LYS 55 HB2 -0.25 0.16 0.14 -0.04 1.87 1.87 3kd7B1 LYS 55 HB3 -1.50 0.01 0.00 -0.04 1.79 0.26 3kd7B1 LYS 55 HG2 -0.59 0.02 -0.00 -0.04 1.46 0.85 3kd7B1 LYS 55 HG3 -0.26 -0.01 0.08 -0.04 1.46 1.23 3kd7B1 LYS 55 HD2 0.19 -0.03 -0.04 -0.04 1.69 1.77 3kd7B1 LYS 55 HD3 0.09 -0.01 -0.03 -0.04 1.68 1.68 3kd7B1 LYS 55 HE2 0.07 0.00 0.00 -0.04 2.99 3.02 3kd7B1 LYS 55 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.03 3kd7B1 GLN 56 H -0.26 0.46 -0.17 -0.55 8.47 7.96 3kd7B1 GLN 56 HA -0.13 0.05 0.59 -0.75 4.36 4.12 3kd7B1 GLN 56 HB2 -0.11 0.05 0.21 -0.04 2.15 2.26 3kd7B1 GLN 56 HB3 -0.06 -0.08 -0.00 -0.04 2.02 1.84 3kd7B1 GLN 56 HG2 0.01 -0.01 0.06 -0.04 2.40 2.42 3kd7B1 GLN 56 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 3kd7B1 GLN 56 HE21 -0.07 -0.01 -0.08 -0.04 6.97 6.78 3kd7B1 GLN 56 HE22 0.01 -0.14 -0.16 -0.04 7.69 7.37 3kd7B1 GLY 57 H -0.38 0.34 -0.43 -0.55 8.43 7.42 3kd7B1 GLY 57 HA2 -0.79 0.07 0.29 -0.51 4.01 3.07 3kd7B1 GLY 57 HA3 -0.28 0.14 0.75 -0.51 4.01 4.11 3kd7B1 ASP 58 H -0.25 0.59 0.00 -0.55 8.40 8.20 3kd7B1 ASP 58 HA -0.14 0.13 0.73 -0.75 4.63 4.60 3kd7B1 ASP 58 HB2 0.02 0.10 0.03 -0.04 2.71 2.81 3kd7B1 ASP 58 HB3 0.10 -0.06 0.20 -0.04 2.70 2.90 3kd7B1 TYR 59 H -0.19 0.44 -0.03 -0.55 8.29 7.96 3kd7B1 TYR 59 HA 0.02 0.05 0.27 -0.75 4.56 4.14 3kd7B1 TYR 59 HB2 -0.02 0.03 0.04 -0.04 3.06 3.06 3kd7B1 TYR 59 HB3 0.00 0.01 0.01 -0.04 2.98 2.96 3kd7B1 TYR 59 HD2 -0.09 -0.05 0.03 -0.04 7.15 6.99 3kd7B1 TYR 59 HE2 -0.62 0.03 0.02 -0.04 6.85 6.24 3kd7B1 GLN 60 H 0.06 0.15 -0.11 -0.55 8.47 8.02 3kd7B1 GLN 60 HA 0.03 0.10 0.43 -0.75 4.36 4.17 3kd7B1 GLN 60 HB2 0.02 0.04 0.09 -0.04 2.15 2.27 3kd7B1 GLN 60 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 3kd7B1 GLN 60 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 3kd7B1 GLN 60 HG3 0.01 0.02 0.03 -0.04 2.39 2.41 3kd7B1 GLN 60 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 3kd7B1 GLN 60 HE22 -0.02 -0.06 -0.03 -0.04 7.69 7.54 3kd7B1 LYS 61 H -0.07 0.13 -0.29 -0.55 8.42 7.64 3kd7B1 LYS 61 HA -0.09 0.10 0.54 -0.75 4.32 4.11 3kd7B1 LYS 61 HB2 -0.36 0.10 0.10 -0.04 1.87 1.66 3kd7B1 LYS 61 HB3 -0.66 0.02 -0.02 -0.04 1.79 1.09 3kd7B1 LYS 61 HG2 -0.15 0.02 -0.02 -0.04 1.46 1.27 3kd7B1 LYS 61 HG3 -0.16 -0.04 -0.01 -0.04 1.46 1.20 3kd7B1 LYS 61 HD2 -0.48 0.01 0.00 -0.04 1.69 1.18 3kd7B1 LYS 61 HD3 -0.65 0.01 -0.01 -0.04 1.68 0.99 3kd7B1 LYS 61 HE2 -0.07 0.01 -0.02 -0.04 2.99 2.86 3kd7B1 LYS 61 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3kd7B1 ALA 62 H -0.01 0.52 -0.06 -0.55 8.40 8.31 3kd7B1 ALA 62 HA -0.15 0.01 0.47 -0.75 4.34 3.92 3kd7B1 ALA 62 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 3kd7B1 ILE 63 H 0.04 0.65 -0.16 -0.55 8.25 8.23 3kd7B1 ILE 63 HA 0.06 -0.01 0.40 -0.75 4.18 3.87 3kd7B1 ILE 63 HB -0.04 0.12 0.12 -0.04 1.89 2.05 3kd7B1 ILE 63 HG12 -0.52 -0.01 0.02 -0.04 1.49 0.94 3kd7B1 ILE 63 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.19 3kd7B1 ILE 63 HG23 -0.13 -0.01 -0.11 -0.04 0.93 0.65 3kd7B1 ILE 63 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 3kd7B1 GLU 64 H -0.04 0.39 -0.23 -0.55 8.60 8.17 3kd7B1 GLU 64 HA -0.11 0.00 0.45 -0.75 4.29 3.88 3kd7B1 GLU 64 HB2 -0.12 0.12 0.20 -0.04 2.09 2.25 3kd7B1 GLU 64 HB3 -0.21 0.12 0.23 -0.04 1.99 2.09 3kd7B1 GLU 64 HG2 -0.41 -0.01 -0.12 -0.04 2.34 1.76 3kd7B1 GLU 64 HG3 -0.19 -0.03 0.05 -0.04 2.34 2.13 3kd7B1 TYR 65 H 0.08 0.64 -0.12 -0.55 8.29 8.34 3kd7B1 TYR 65 HA 0.11 0.04 0.49 -0.75 4.56 4.45 3kd7B1 TYR 65 HB2 -0.11 0.04 0.10 -0.04 3.06 3.05 3kd7B1 TYR 65 HB3 0.10 0.13 0.05 -0.04 2.98 3.22 3kd7B1 TYR 65 HD2 0.17 0.18 -0.03 -0.04 7.15 7.43 3kd7B1 TYR 65 HE2 -0.16 -0.02 -0.03 -0.04 6.85 6.60 3kd7B1 TYR 66 H 0.01 0.71 0.02 -0.55 8.29 8.48 3kd7B1 TYR 66 HA 0.07 -0.01 0.49 -0.75 4.56 4.35 3kd7B1 TYR 66 HB2 -0.06 0.07 0.15 -0.04 3.06 3.18 3kd7B1 TYR 66 HB3 -0.07 0.00 -0.02 -0.04 2.98 2.85 3kd7B1 TYR 66 HD2 0.02 -0.06 -0.12 -0.04 7.15 6.95 3kd7B1 TYR 66 HE2 -0.27 0.03 -0.11 -0.04 6.85 6.46 3kd7B1 GLN 67 H 0.01 0.59 -0.18 -0.55 8.47 8.33 3kd7B1 GLN 67 HA -0.17 0.02 0.41 -0.75 4.36 3.87 3kd7B1 GLN 67 HB2 -0.05 0.10 0.14 -0.04 2.15 2.29 3kd7B1 GLN 67 HB3 -0.11 0.15 0.12 -0.04 2.02 2.14 3kd7B1 GLN 67 HG2 -0.11 -0.02 -0.14 -0.04 2.40 2.09 3kd7B1 GLN 67 HG3 -0.09 -0.04 0.04 -0.04 2.39 2.25 3kd7B1 GLN 67 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 3kd7B1 GLN 67 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.61 3kd7B1 LYS 68 H -0.15 0.36 -0.26 -0.55 8.42 7.82 3kd7B1 LYS 68 HA -0.33 0.03 0.45 -0.75 4.32 3.72 3kd7B1 LYS 68 HB2 -0.42 0.12 0.14 -0.04 1.87 1.67 3kd7B1 LYS 68 HB3 -1.22 -0.01 -0.02 -0.04 1.79 0.50 3kd7B1 LYS 68 HG2 -0.40 -0.00 0.03 -0.04 1.46 1.05 3kd7B1 LYS 68 HG3 -0.77 0.01 0.03 -0.04 1.46 0.68 3kd7B1 LYS 68 HD2 -0.94 0.03 0.01 -0.04 1.69 0.75 3kd7B1 LYS 68 HD3 -0.46 -0.04 0.04 -0.04 1.68 1.18 3kd7B1 LYS 68 HE2 -0.28 -0.01 -0.01 -0.04 2.99 2.65 3kd7B1 LYS 68 HE3 -0.38 0.00 -0.01 -0.04 2.99 2.56 3kd7B1 ALA 69 H -0.01 0.35 -0.42 -0.55 8.40 7.78 3kd7B1 ALA 69 HA 0.04 0.02 0.65 -0.75 4.34 4.29 3kd7B1 ALA 69 HB3 0.18 0.02 0.10 -0.04 1.41 1.67 3kd7B1 LEU 70 H -0.19 0.36 -0.30 -0.55 8.37 7.69 3kd7B1 LEU 70 HA -0.28 0.17 0.42 -0.75 4.35 3.91 3kd7B1 LEU 70 HB2 -0.44 0.16 0.11 -0.04 1.64 1.42 3kd7B1 LEU 70 HB3 -0.80 -0.04 -0.02 -0.04 1.64 0.74 3kd7B1 LEU 70 HG -0.45 0.23 -0.04 -0.04 1.64 1.34 3kd7B1 LEU 70 HD13 -1.10 -0.02 -0.10 -0.04 0.93 -0.32 3kd7B1 LEU 70 HD23 -1.46 -0.03 -0.23 -0.04 0.89 -0.87 3kd7B1 GLU 71 H -0.18 0.46 -0.03 -0.55 8.60 8.30 3kd7B1 GLU 71 HA -0.07 0.05 0.39 -0.75 4.29 3.91 3kd7B1 GLU 71 HB2 -0.20 0.03 0.11 -0.04 2.09 1.99 3kd7B1 GLU 71 HB3 -0.12 -0.02 0.02 -0.04 1.99 1.83 3kd7B1 GLU 71 HG2 -0.08 -0.03 0.01 -0.04 2.34 2.20 3kd7B1 GLU 71 HG3 -0.13 0.11 -0.00 -0.04 2.34 2.28 3kd7B1 LEU 72 H -0.11 0.12 -0.57 -0.55 8.37 7.26 3kd7B1 LEU 72 HA -0.04 0.15 0.81 -0.75 4.35 4.52 3kd7B1 LEU 72 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.67 3kd7B1 LEU 72 HB3 0.01 -0.04 0.08 -0.04 1.64 1.64 3kd7B1 LEU 72 HG -0.20 0.04 -0.05 -0.04 1.64 1.39 3kd7B1 LEU 72 HD13 -0.07 0.04 -0.11 -0.04 0.93 0.75 3kd7B1 LEU 72 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 3kd7B1 ASP 73 H -0.04 0.38 -0.16 -0.55 8.40 8.03 3kd7B1 ASP 73 HA 0.02 0.19 0.83 -0.75 4.63 4.92 3kd7B1 ASP 73 HB2 0.02 0.01 -0.03 -0.04 2.71 2.66 3kd7B1 ASP 73 HB3 -0.00 0.06 0.24 -0.04 2.70 2.95 3kd7B1 PRO 74 HA 0.17 0.10 0.52 -0.51 4.44 4.72 3kd7B1 PRO 74 HB2 0.26 -0.01 0.05 -0.04 2.28 2.54 3kd7B1 PRO 74 HB3 0.20 0.11 0.08 -0.04 2.02 2.38 3kd7B1 PRO 74 HG2 0.10 -0.02 -0.03 -0.04 2.03 2.03 3kd7B1 PRO 74 HG3 0.08 0.06 -0.00 -0.04 2.03 2.13 3kd7B1 PRO 74 HD2 0.05 0.05 0.12 -0.04 3.68 3.86 3kd7B1 PRO 74 HD3 0.04 0.26 -0.23 -0.04 3.65 3.67 3kd7B1 ASN 75 H 0.09 0.05 -0.43 -0.55 8.53 7.69 3kd7B1 ASN 75 HA 0.15 0.23 0.73 -0.75 4.76 5.12 3kd7B1 ASN 75 HB2 0.05 -0.03 0.02 -0.04 2.88 2.88 3kd7B1 ASN 75 HB3 0.05 -0.00 0.07 -0.04 2.79 2.87 3kd7B1 ASN 75 HD21 0.04 0.03 -0.01 -0.04 7.03 7.04 3kd7B1 ASN 75 HD22 0.04 -0.02 0.00 -0.04 7.74 7.72 3kd7B1 ASN 76 H 0.06 0.34 -0.20 -0.55 8.53 8.18 3kd7B1 ASN 76 HA 0.01 0.05 0.58 -0.75 4.76 4.65 3kd7B1 ASN 76 HB2 -0.05 0.06 0.13 -0.04 2.88 2.98 3kd7B1 ASN 76 HB3 -0.10 0.11 0.20 -0.04 2.79 2.96 3kd7B1 ASN 76 HD21 -0.58 -0.00 -0.02 -0.04 7.03 6.40 3kd7B1 ASN 76 HD22 -0.19 0.09 -0.00 -0.04 7.74 7.60 3kd7B1 ALA 77 H 0.09 0.39 0.27 -0.55 8.40 8.60 3kd7B1 ALA 77 HA 0.38 0.12 0.37 -0.75 4.34 4.46 3kd7B1 ALA 77 HB3 0.09 0.05 0.16 -0.04 1.41 1.66 3kd7B1 LYS 78 H 0.01 0.10 -0.21 -0.55 8.42 7.77 3kd7B1 LYS 78 HA 0.15 0.11 0.43 -0.75 4.32 4.26 3kd7B1 LYS 78 HB2 -0.30 0.00 -0.03 -0.04 1.87 1.50 3kd7B1 LYS 78 HB3 0.07 0.05 0.02 -0.04 1.79 1.89 3kd7B1 LYS 78 HG2 0.00 0.06 0.02 -0.04 1.46 1.51 3kd7B1 LYS 78 HG3 -0.04 -0.08 0.07 -0.04 1.46 1.37 3kd7B1 LYS 78 HD2 -0.21 -0.02 -0.01 -0.04 1.69 1.42 3kd7B1 LYS 78 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.66 3kd7B1 LYS 78 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 3kd7B1 LYS 78 HE3 -0.04 0.02 0.00 -0.04 2.99 2.92 3kd7B1 ALA 79 H -0.10 0.24 -0.30 -0.55 8.40 7.70 3kd7B1 ALA 79 HA 0.10 0.04 0.48 -0.75 4.34 4.20 3kd7B1 ALA 79 HB3 -0.12 0.07 0.03 -0.04 1.41 1.36 3kd7B1 TRP 80 H 0.15 0.31 -0.18 -0.55 7.97 7.71 3kd7B1 TRP 80 HA 0.01 0.05 0.50 -0.75 4.62 4.43 3kd7B1 TRP 80 HB2 0.05 0.06 0.14 -0.04 3.23 3.44 3kd7B1 TRP 80 HB3 0.06 0.11 0.00 -0.04 3.23 3.36 3kd7B1 TRP 80 HD1 0.01 -0.05 -0.35 -0.04 7.22 6.80 3kd7B1 TRP 80 HE1 0.01 0.39 0.04 -0.04 10.20 10.59 3kd7B1 TRP 80 HE3 0.03 -0.05 0.07 -0.04 7.59 7.61 3kd7B1 TRP 80 HZ2 0.01 0.04 -0.00 -0.04 7.44 7.44 3kd7B1 TRP 80 HZ3 0.04 -0.03 -0.03 -0.04 7.13 7.07 3kd7B1 TRP 80 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.12 3kd7B1 TYR 81 H 0.34 0.51 -0.15 -0.55 8.29 8.44 3kd7B1 TYR 81 HA 0.25 0.07 0.41 -0.75 4.56 4.53 3kd7B1 TYR 81 HB2 0.15 0.02 0.09 -0.04 3.06 3.28 3kd7B1 TYR 81 HB3 0.09 0.07 0.19 -0.04 2.98 3.29 3kd7B1 TYR 81 HD2 0.15 0.02 -0.01 -0.04 7.15 7.27 3kd7B1 TYR 81 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 3kd7B1 ARG 82 H -0.08 0.46 -0.18 -0.55 8.46 8.10 3kd7B1 ARG 82 HA -0.56 0.05 0.46 -0.75 4.34 3.54 3kd7B1 ARG 82 HB2 -0.52 0.08 0.09 -0.04 1.90 1.52 3kd7B1 ARG 82 HB3 -0.68 -0.03 0.01 -0.04 1.80 1.06 3kd7B1 ARG 82 HG2 -0.22 -0.03 -0.04 -0.04 1.67 1.33 3kd7B1 ARG 82 HG3 0.16 0.17 0.05 -0.04 1.67 2.00 3kd7B1 ARG 82 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 3kd7B1 ARG 82 HD3 -0.17 -0.01 -0.03 -0.04 3.22 2.97 3kd7B1 ARG 83 H -0.37 0.47 -0.22 -0.55 8.46 7.79 3kd7B1 ARG 83 HA -0.18 0.02 0.61 -0.75 4.34 4.04 3kd7B1 ARG 83 HB2 -0.20 0.11 0.09 -0.04 1.90 1.86 3kd7B1 ARG 83 HB3 -0.06 0.12 0.03 -0.04 1.80 1.85 3kd7B1 ARG 83 HG2 -0.51 -0.05 -0.02 -0.04 1.67 1.04 3kd7B1 ARG 83 HG3 -0.14 -0.07 0.08 -0.04 1.67 1.50 3kd7B1 ARG 83 HD2 -0.06 0.02 0.01 -0.04 3.22 3.15 3kd7B1 ARG 83 HD3 -0.09 0.02 -0.12 -0.04 3.22 2.99 3kd7B1 GLY 84 H -0.13 0.38 -0.39 -0.55 8.43 7.74 3kd7B1 GLY 84 HA2 -0.15 0.02 0.53 -0.51 4.01 3.90 3kd7B1 GLY 84 HA3 -0.67 0.15 0.28 -0.51 4.01 3.26 3kd7B1 ASN 85 H -0.24 0.45 -0.10 -0.55 8.53 8.09 3kd7B1 ASN 85 HA 0.15 0.02 0.44 -0.75 4.76 4.61 3kd7B1 ASN 85 HB2 -0.34 0.14 0.15 -0.04 2.88 2.79 3kd7B1 ASN 85 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.70 3kd7B1 ASN 85 HD21 -0.64 -0.02 -0.06 -0.04 7.03 6.27 3kd7B1 ASN 85 HD22 -0.38 -0.01 -0.02 -0.04 7.74 7.29 3kd7B1 ALA 86 H 0.02 0.41 -0.30 -0.55 8.40 7.99 3kd7B1 ALA 86 HA 0.38 0.05 0.49 -0.75 4.34 4.50 3kd7B1 ALA 86 HB3 0.25 0.02 0.09 -0.04 1.41 1.73 3kd7B1 TYR 87 H -0.04 0.69 -0.10 -0.55 8.29 8.28 3kd7B1 TYR 87 HA -0.03 -0.03 0.41 -0.75 4.56 4.16 3kd7B1 TYR 87 HB2 -0.05 0.16 0.06 -0.04 3.06 3.19 3kd7B1 TYR 87 HB3 -0.04 0.02 -0.11 -0.04 2.98 2.82 3kd7B1 TYR 87 HD2 -0.03 0.01 -0.11 -0.04 7.15 6.98 3kd7B1 TYR 87 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.79 3kd7B1 TYR 88 H 0.24 0.47 -0.45 -0.55 8.29 8.00 3kd7B1 TYR 88 HA 0.09 -0.06 0.31 -0.75 4.56 4.15 3kd7B1 TYR 88 HB2 0.26 0.04 0.05 -0.04 3.06 3.36 3kd7B1 TYR 88 HB3 0.16 0.19 0.13 -0.04 2.98 3.43 3kd7B1 TYR 88 HD2 0.27 0.01 -0.15 -0.04 7.15 7.24 3kd7B1 TYR 88 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 3kd7B1 LYS 89 H 0.12 0.52 -0.05 -0.55 8.42 8.45 3kd7B1 LYS 89 HA -0.05 0.03 0.42 -0.75 4.32 3.96 3kd7B1 LYS 89 HB2 -0.64 0.08 0.18 -0.04 1.87 1.45 3kd7B1 LYS 89 HB3 -0.85 -0.03 0.03 -0.04 1.79 0.90 3kd7B1 LYS 89 HG2 0.17 0.06 0.09 -0.04 1.46 1.74 3kd7B1 LYS 89 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 3kd7B1 LYS 89 HD2 -0.06 0.00 0.03 -0.04 1.69 1.62 3kd7B1 LYS 89 HD3 0.06 -0.01 0.04 -0.04 1.68 1.72 3kd7B1 LYS 89 HE2 0.22 -0.02 -0.01 -0.04 2.99 3.14 3kd7B1 LYS 89 HE3 0.15 0.01 -0.02 -0.04 2.99 3.10 3kd7B1 GLN 90 H -0.18 0.35 -0.37 -0.55 8.47 7.73 3kd7B1 GLN 90 HA -0.17 0.05 0.48 -0.75 4.36 3.97 3kd7B1 GLN 90 HB2 -0.04 0.08 0.12 -0.04 2.15 2.26 3kd7B1 GLN 90 HB3 -0.06 -0.06 0.03 -0.04 2.02 1.89 3kd7B1 GLN 90 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.26 3kd7B1 GLN 90 HG3 -0.11 0.24 0.01 -0.04 2.39 2.49 3kd7B1 GLN 90 HE21 0.06 -0.02 -0.11 -0.04 6.97 6.86 3kd7B1 GLN 90 HE22 0.09 -0.08 -0.11 -0.04 7.69 7.55 3kd7B1 GLY 91 H -0.34 0.33 -0.34 -0.55 8.43 7.53 3kd7B1 GLY 91 HA2 -0.97 0.07 0.31 -0.51 4.01 2.91 3kd7B1 GLY 91 HA3 -0.38 0.15 0.79 -0.51 4.01 4.06 3kd7B1 ASP 92 H -0.25 0.36 -0.04 -0.55 8.40 7.92 3kd7B1 ASP 92 HA -0.21 0.09 0.63 -0.75 4.63 4.38 3kd7B1 ASP 92 HB2 -0.07 0.07 0.07 -0.04 2.71 2.74 3kd7B1 ASP 92 HB3 -0.05 0.01 0.23 -0.04 2.70 2.84 3kd7B1 TYR 93 H -0.35 0.49 0.01 -0.55 8.29 7.89 3kd7B1 TYR 93 HA 0.07 0.07 0.21 -0.75 4.56 4.15 3kd7B1 TYR 93 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 3kd7B1 TYR 93 HB3 0.07 -0.00 0.04 -0.04 2.98 3.05 3kd7B1 TYR 93 HD2 -0.00 -0.05 0.02 -0.04 7.15 7.07 3kd7B1 TYR 93 HE2 -0.64 0.03 0.04 -0.04 6.85 6.25 3kd7B1 GLN 94 H 0.03 0.14 -0.15 -0.55 8.47 7.95 3kd7B1 GLN 94 HA 0.04 0.00 0.52 -0.75 4.36 4.16 3kd7B1 GLN 94 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 3kd7B1 GLN 94 HB3 -0.04 0.06 -0.06 -0.04 2.02 1.94 3kd7B1 GLN 94 HG2 0.02 0.00 0.04 -0.04 2.40 2.43 3kd7B1 GLN 94 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 3kd7B1 GLN 94 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 3kd7B1 GLN 94 HE22 0.06 0.00 -0.00 -0.04 7.69 7.70 3kd7B1 LYS 95 H -0.18 0.15 -0.17 -0.55 8.42 7.67 3kd7B1 LYS 95 HA -0.24 0.06 0.40 -0.75 4.32 3.79 3kd7B1 LYS 95 HB2 -0.79 0.12 0.08 -0.04 1.87 1.24 3kd7B1 LYS 95 HB3 -1.72 0.02 0.04 -0.04 1.79 0.08 3kd7B1 LYS 95 HG2 -0.26 -0.08 -0.00 -0.04 1.46 1.07 3kd7B1 LYS 95 HG3 -0.41 0.02 0.03 -0.04 1.46 1.06 3kd7B1 LYS 95 HD2 -0.30 0.02 -0.00 -0.04 1.69 1.37 3kd7B1 LYS 95 HD3 -0.40 0.01 0.02 -0.04 1.68 1.27 3kd7B1 LYS 95 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.89 3kd7B1 LYS 95 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.79 3kd7B1 ALA 96 H -0.03 0.24 -0.46 -0.55 8.40 7.61 3kd7B1 ALA 96 HA -0.10 0.06 0.61 -0.75 4.34 4.15 3kd7B1 ALA 96 HB3 0.18 0.02 -0.01 -0.04 1.41 1.56 3kd7B1 ILE 97 H 0.13 0.75 0.09 -0.55 8.25 8.67 3kd7B1 ILE 97 HA 0.30 0.00 0.39 -0.75 4.18 4.11 3kd7B1 ILE 97 HB 0.08 0.08 0.22 -0.04 1.89 2.23 3kd7B1 ILE 97 HG12 0.17 -0.03 0.04 -0.04 1.49 1.63 3kd7B1 ILE 97 HG13 0.23 0.05 0.12 -0.04 1.21 1.58 3kd7B1 ILE 97 HG23 0.08 -0.01 -0.10 -0.04 0.93 0.86 3kd7B1 ILE 97 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.86 3kd7B1 GLU 98 H 0.01 0.62 -0.11 -0.55 8.60 8.58 3kd7B1 GLU 98 HA -0.00 0.01 0.40 -0.75 4.29 3.94 3kd7B1 GLU 98 HB2 -0.02 0.04 0.09 -0.04 2.09 2.15 3kd7B1 GLU 98 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 3kd7B1 GLU 98 HG2 0.00 0.00 -0.19 -0.04 2.34 2.12 3kd7B1 GLU 98 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3kd7B1 ASP 99 H 0.02 0.40 -0.32 -0.55 8.40 7.95 3kd7B1 ASP 99 HA 0.17 0.00 0.49 -0.75 4.63 4.54 3kd7B1 ASP 99 HB2 0.01 0.11 0.23 -0.04 2.71 3.02 3kd7B1 ASP 99 HB3 0.19 0.17 0.08 -0.04 2.70 3.10 3kd7B1 TYR 100 H 0.03 0.62 -0.09 -0.55 8.29 8.30 3kd7B1 TYR 100 HA 0.15 -0.00 0.45 -0.75 4.56 4.41 3kd7B1 TYR 100 HB2 0.08 0.09 0.16 -0.04 3.06 3.34 3kd7B1 TYR 100 HB3 0.08 -0.05 -0.02 -0.04 2.98 2.96 3kd7B1 TYR 100 HD2 0.18 -0.05 -0.12 -0.04 7.15 7.12 3kd7B1 TYR 100 HE2 0.01 0.04 -0.07 -0.04 6.85 6.79 3kd7B1 GLN 101 H 0.11 0.63 -0.08 -0.55 8.47 8.58 3kd7B1 GLN 101 HA 0.03 0.02 0.46 -0.75 4.36 4.12 3kd7B1 GLN 101 HB2 -0.01 0.14 0.13 -0.04 2.15 2.36 3kd7B1 GLN 101 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.92 3kd7B1 GLN 101 HG2 0.03 -0.04 0.01 -0.04 2.40 2.36 3kd7B1 GLN 101 HG3 0.07 0.09 0.05 -0.04 2.39 2.57 3kd7B1 GLN 101 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.88 3kd7B1 GLN 101 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.63 3kd7B1 LYS 102 H -0.12 0.37 -0.25 -0.55 8.42 7.87 3kd7B1 LYS 102 HA -0.30 0.05 0.41 -0.75 4.32 3.73 3kd7B1 LYS 102 HB2 -0.53 0.12 0.14 -0.04 1.87 1.57 3kd7B1 LYS 102 HB3 -0.90 0.06 0.06 -0.04 1.79 0.97 3kd7B1 LYS 102 HG2 -2.13 -0.00 0.00 -0.04 1.46 -0.72 3kd7B1 LYS 102 HG3 -1.15 -0.01 0.01 -0.04 1.46 0.27 3kd7B1 LYS 102 HD2 -0.36 -0.02 0.03 -0.04 1.69 1.30 3kd7B1 LYS 102 HD3 -0.44 -0.00 0.01 -0.04 1.68 1.20 3kd7B1 LYS 102 HE2 -0.33 0.01 0.01 -0.04 2.99 2.64 3kd7B1 LYS 102 HE3 -0.20 -0.01 -0.00 -0.04 2.99 2.73 3kd7B1 ALA 103 H -0.00 0.40 -0.28 -0.55 8.40 7.97 3kd7B1 ALA 103 HA 0.04 0.01 0.56 -0.75 4.34 4.20 3kd7B1 ALA 103 HB3 0.24 0.02 0.08 -0.04 1.41 1.70 3kd7B1 LEU 104 H 0.01 0.40 -0.23 -0.55 8.37 8.00 3kd7B1 LEU 104 HA -0.01 -0.02 0.46 -0.75 4.35 4.03 3kd7B1 LEU 104 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 3kd7B1 LEU 104 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.61 3kd7B1 LEU 104 HG 0.04 0.08 0.06 -0.04 1.64 1.78 3kd7B1 LEU 104 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 3kd7B1 LEU 104 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.79 3kd7B1 GLU 105 H -0.07 0.29 -0.34 -0.55 8.60 7.92 3kd7B1 GLU 105 HA -0.04 0.06 0.49 -0.75 4.29 4.05 3kd7B1 GLU 105 HB2 -0.13 0.13 0.11 -0.04 2.09 2.16 3kd7B1 GLU 105 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 3kd7B1 GLU 105 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 3kd7B1 GLU 105 HG3 -0.06 0.09 0.03 -0.04 2.34 2.36 3kd7B1 LEU 106 H -0.05 0.17 -0.34 -0.55 8.37 7.60 3kd7B1 LEU 106 HA -0.02 0.12 0.66 -0.75 4.35 4.35 3kd7B1 LEU 106 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 3kd7B1 LEU 106 HB3 0.02 -0.03 0.06 -0.04 1.64 1.66 3kd7B1 LEU 106 HG -0.09 0.05 0.02 -0.04 1.64 1.58 3kd7B1 LEU 106 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 3kd7B1 LEU 106 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 3kd7B1 ASP 107 H -0.00 0.35 -0.01 -0.55 8.40 8.20 3kd7B1 ASP 107 HA -0.01 0.18 0.62 -0.75 4.63 4.68 3kd7B1 ASP 107 HB2 -0.01 0.09 0.10 -0.04 2.71 2.86 3kd7B1 ASP 107 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.69