============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 3 1.000 -2.338 3.851 -11.700 -99.200 -91.000 HIS 25 0.900 9.142 -17.415 -33.157 -99.200 -91.000 HIS 26 0.900 6.714 -13.806 -29.633 -99.200 -91.000 TRP 28 1.040 9.108 -19.395 -19.259 -99.200 -91.000 TRP6 28 1.020 9.475 -17.123 -18.747 -99.200 -91.000 PHE 46 1.000 10.594 -20.630 -14.758 -99.200 -91.000 TYR 64 0.840 9.010 -9.197 -26.858 -99.200 -91.000 HIS 69 0.900 6.186 -6.715 -28.245 -99.200 -91.000 TRP 71 1.040 5.522 -11.705 -20.406 -99.200 -91.000 TRP6 71 1.020 6.591 -9.816 -21.340 -99.200 -91.000 TRP 75 1.040 5.690 -18.525 -9.377 -99.200 -91.000 TRP6 75 1.020 7.634 -17.230 -9.732 -99.200 -91.000 HIS 83 0.900 14.269 -13.562 -1.694 -99.200 -91.000 HIS 99 0.900 23.803 -14.257 -3.618 -99.200 -91.000 TYR 100 0.840 18.130 -19.788 -0.992 -99.200 -91.000 TRP 111 1.040 14.069 -1.909 -15.771 -99.200 -91.000 TRP6 111 1.020 15.661 -2.597 -17.376 -99.200 -91.000 TRP 113 1.040 5.116 -6.025 -8.568 -99.200 -91.000 TRP6 113 1.020 2.950 -6.703 -9.184 -99.200 -91.000 TYR 121 0.840 13.019 -6.399 -5.564 -99.200 -91.000 HIS 122 0.900 16.842 -0.613 -13.503 -99.200 -91.000 TYR 129 0.840 3.154 -1.619 -10.166 -99.200 -91.000 TYR 154 0.840 4.899 -6.128 -13.709 -99.200 -91.000 TYR 160 0.840 -1.266 -0.912 -17.063 -99.200 -91.000 PHE 165 1.000 10.744 -1.388 -12.652 -99.200 -91.000 TYR 174 0.840 16.197 -10.752 -25.131 -99.200 -91.000 TRP 181 1.040 10.270 -24.017 -2.452 -99.200 -91.000 TRP6 181 1.020 8.418 -25.182 -3.361 -99.200 -91.000 TYR 190 0.840 3.994 -12.173 -27.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ek9A1 SER 21 HA 0.05 -0.00 0.29 -0.75 4.49 4.07 3ek9A1 ASP 22 H 0.11 0.07 0.19 -0.55 8.40 8.22 3ek9A1 ASP 22 HA 0.01 0.19 0.61 -0.75 4.63 4.69 3ek9A1 ASP 22 HB2 0.01 -0.03 0.17 -0.04 2.71 2.82 3ek9A1 ASP 22 HB3 0.04 -0.02 0.09 -0.04 2.70 2.76 3ek9A1 PHE 23 H 0.28 0.25 0.21 -0.55 8.34 8.53 3ek9A1 PHE 23 HA 0.02 0.13 0.79 -0.75 4.62 4.80 3ek9A1 PHE 23 HB2 -0.06 0.19 -0.22 -0.04 3.15 3.02 3ek9A1 PHE 23 HB3 0.10 -0.05 -0.21 -0.04 3.06 2.86 3ek9A1 PHE 23 HD2 -0.05 -0.07 -0.15 -0.04 7.28 6.97 3ek9A1 PHE 23 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.22 3ek9A1 PHE 23 HZ -0.07 -0.05 0.01 -0.04 7.32 7.17 3ek9A1 SER 24 H 0.09 0.09 0.03 -0.55 8.46 8.12 3ek9A1 SER 24 HA 0.06 0.20 0.61 -0.75 4.49 4.61 3ek9A1 SER 24 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 3ek9A1 SER 24 HB3 0.01 0.02 -0.00 -0.04 3.93 3.91 3ek9A1 PRO 25 HA -0.83 0.05 0.32 -0.51 4.44 3.47 3ek9A1 PRO 25 HB2 -0.37 -0.01 -0.05 -0.04 2.28 1.80 3ek9A1 PRO 25 HB3 -0.45 0.02 0.04 -0.04 2.02 1.59 3ek9A1 PRO 25 HG2 -0.12 -0.09 -0.01 -0.04 2.03 1.78 3ek9A1 PRO 25 HG3 -0.09 0.05 0.05 -0.04 2.03 2.00 3ek9A1 PRO 25 HD2 -0.02 0.00 0.18 -0.04 3.68 3.80 3ek9A1 PRO 25 HD3 0.03 0.51 0.31 -0.04 3.65 4.46 3ek9A1 PRO 26 HA -0.09 0.07 0.28 -0.51 4.44 4.19 3ek9A1 PRO 26 HB2 -0.14 0.04 -0.13 -0.04 2.28 2.01 3ek9A1 PRO 26 HB3 -0.09 -0.01 0.05 -0.04 2.02 1.92 3ek9A1 PRO 26 HG2 -0.23 0.03 -0.08 -0.04 2.03 1.71 3ek9A1 PRO 26 HG3 -0.13 0.05 -0.05 -0.04 2.03 1.86 3ek9A1 PRO 26 HD2 -0.74 0.08 0.08 -0.04 3.68 3.06 3ek9A1 PRO 26 HD3 -0.52 0.17 0.07 -0.04 3.65 3.34 3ek9A1 GLU 27 H -0.06 0.10 0.13 -0.55 8.60 8.21 3ek9A1 GLU 27 HA -0.07 0.05 0.42 -0.75 4.29 3.94 3ek9A1 GLU 27 HB2 -0.05 -0.03 0.15 -0.04 2.09 2.12 3ek9A1 GLU 27 HB3 -0.05 0.02 -0.02 -0.04 1.99 1.90 3ek9A1 GLU 27 HG2 -0.03 0.02 0.06 -0.04 2.34 2.35 3ek9A1 GLU 27 HG3 -0.03 0.02 0.03 -0.04 2.34 2.31 3ek9A1 GLY 28 H -0.07 0.14 0.19 -0.55 8.43 8.15 3ek9A1 GLY 28 HA2 -0.06 -0.02 0.34 -0.51 4.01 3.76 3ek9A1 GLY 28 HA3 -0.07 0.18 0.56 -0.51 4.01 4.17 3ek9A1 LEU 29 H -0.12 0.49 -0.25 -0.55 8.37 7.95 3ek9A1 LEU 29 HA -0.13 0.13 0.47 -0.75 4.35 4.07 3ek9A1 LEU 29 HB2 -0.20 0.04 -0.08 -0.04 1.64 1.36 3ek9A1 LEU 29 HB3 -0.18 0.02 -0.02 -0.04 1.64 1.42 3ek9A1 LEU 29 HG -0.14 0.00 -0.36 -0.04 1.64 1.11 3ek9A1 LEU 29 HD13 -0.16 -0.00 -0.14 -0.04 0.93 0.59 3ek9A1 LEU 29 HD23 -0.28 0.00 -0.14 -0.04 0.89 0.43 3ek9A1 GLU 30 H -0.09 0.13 -0.06 -0.55 8.60 8.03 3ek9A1 GLU 30 HA -0.06 0.13 0.31 -0.75 4.29 3.92 3ek9A1 GLU 30 HB2 -0.05 -0.06 -0.02 -0.04 2.09 1.93 3ek9A1 GLU 30 HB3 -0.04 0.07 0.00 -0.04 1.99 1.99 3ek9A1 GLU 30 HG2 -0.04 0.07 0.01 -0.04 2.34 2.34 3ek9A1 GLU 30 HG3 -0.06 0.05 -0.00 -0.04 2.34 2.29 3ek9A1 GLU 31 H -0.06 -0.04 -0.53 -0.55 8.60 7.42 3ek9A1 GLU 31 HA -0.04 0.09 0.40 -0.75 4.29 3.99 3ek9A1 GLU 31 HB2 -0.05 0.12 0.05 -0.04 2.09 2.16 3ek9A1 GLU 31 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 3ek9A1 GLU 31 HG2 -0.05 -0.19 0.01 -0.04 2.34 2.06 3ek9A1 GLU 31 HG3 -0.04 0.03 0.03 -0.04 2.34 2.32 3ek9A1 LEU 32 H -0.08 0.44 -0.08 -0.55 8.37 8.10 3ek9A1 LEU 32 HA -0.07 0.02 0.33 -0.75 4.35 3.87 3ek9A1 LEU 32 HB2 -0.12 0.04 0.02 -0.04 1.64 1.55 3ek9A1 LEU 32 HB3 -0.10 -0.02 0.09 -0.04 1.64 1.56 3ek9A1 LEU 32 HG -0.13 0.04 0.02 -0.04 1.64 1.53 3ek9A1 LEU 32 HD13 -0.15 0.02 -0.54 -0.04 0.93 0.22 3ek9A1 LEU 32 HD23 -0.18 -0.04 -0.26 -0.04 0.89 0.37 3ek9A1 LEU 33 H -0.07 0.30 -0.46 -0.55 8.37 7.59 3ek9A1 LEU 33 HA -0.06 0.13 0.48 -0.75 4.35 4.15 3ek9A1 LEU 33 HB2 -0.06 0.00 -0.02 -0.04 1.64 1.53 3ek9A1 LEU 33 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 3ek9A1 LEU 33 HG -0.09 0.08 -0.11 -0.04 1.64 1.48 3ek9A1 LEU 33 HD13 -0.06 -0.04 -0.16 -0.04 0.93 0.62 3ek9A1 LEU 33 HD23 -0.08 0.00 -0.13 -0.04 0.89 0.65 3ek9A1 SER 34 H -0.04 0.27 -0.24 -0.55 8.46 7.90 3ek9A1 SER 34 HA -0.02 0.03 0.63 -0.75 4.49 4.37 3ek9A1 SER 34 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 3ek9A1 SER 34 HB3 -0.02 -0.11 0.02 -0.04 3.93 3.78 3ek9A1 ALA 35 H -0.04 0.40 -0.02 -0.55 8.40 8.20 3ek9A1 ALA 35 HA -0.02 -0.08 0.34 -0.75 4.34 3.83 3ek9A1 ALA 35 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3ek9A1 PRO 36 HA -0.00 0.07 0.51 -0.51 4.44 4.51 3ek9A1 PRO 36 HB2 -0.00 -0.03 0.02 -0.04 2.28 2.23 3ek9A1 PRO 36 HB3 0.00 -0.01 0.08 -0.04 2.02 2.04 3ek9A1 PRO 36 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.02 3ek9A1 PRO 36 HG3 -0.00 0.02 0.11 -0.04 2.03 2.11 3ek9A1 PRO 36 HD2 -0.01 0.03 0.19 -0.04 3.68 3.85 3ek9A1 PRO 36 HD3 -0.01 0.08 0.18 -0.04 3.65 3.86 3ek9A1 PRO 37 HA -0.02 0.23 0.40 -0.51 4.44 4.55 3ek9A1 PRO 37 HB2 0.01 0.07 0.01 -0.04 2.28 2.33 3ek9A1 PRO 37 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 3ek9A1 PRO 37 HG2 0.01 -0.06 0.02 -0.04 2.03 1.96 3ek9A1 PRO 37 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 3ek9A1 PRO 37 HD2 0.00 -0.05 0.19 -0.04 3.68 3.78 3ek9A1 PRO 37 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 3ek9A1 PRO 38 HA 0.05 -0.04 0.41 -0.51 4.44 4.34 3ek9A1 PRO 38 HB2 0.13 0.04 -0.08 -0.04 2.28 2.33 3ek9A1 PRO 38 HB3 0.14 -0.10 0.02 -0.04 2.02 2.03 3ek9A1 PRO 38 HG2 -0.02 -0.01 -0.37 -0.04 2.03 1.59 3ek9A1 PRO 38 HG3 0.00 -0.02 -0.08 -0.04 2.03 1.89 3ek9A1 PRO 38 HD2 -0.01 0.13 0.21 -0.04 3.68 3.98 3ek9A1 PRO 38 HD3 -0.04 0.39 0.21 -0.04 3.65 4.17 3ek9A1 ASP 39 H 0.05 0.01 0.16 -0.55 8.40 8.08 3ek9A1 ASP 39 HA 0.04 0.27 0.43 -0.75 4.63 4.61 3ek9A1 ASP 39 HB2 0.03 -0.07 0.20 -0.04 2.71 2.82 3ek9A1 ASP 39 HB3 0.03 0.13 0.13 -0.04 2.70 2.95 3ek9A1 LEU 40 H 0.03 0.17 0.17 -0.55 8.37 8.19 3ek9A1 LEU 40 HA 0.05 0.15 0.32 -0.75 4.35 4.11 3ek9A1 LEU 40 HB2 0.03 0.02 0.18 -0.04 1.64 1.83 3ek9A1 LEU 40 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 3ek9A1 LEU 40 HG 0.03 0.01 0.03 -0.04 1.64 1.68 3ek9A1 LEU 40 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 3ek9A1 LEU 40 HD23 0.02 0.00 -0.01 -0.04 0.89 0.87 3ek9A1 VAL 41 H 0.03 0.04 -0.22 -0.55 8.24 7.55 3ek9A1 VAL 41 HA 0.04 0.11 0.37 -0.75 4.13 3.90 3ek9A1 VAL 41 HB 0.01 -0.01 0.04 -0.04 2.12 2.11 3ek9A1 VAL 41 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 3ek9A1 VAL 41 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 3ek9A1 ALA 42 H 0.07 0.06 -0.16 -0.55 8.40 7.82 3ek9A1 ALA 42 HA 0.15 0.06 0.42 -0.75 4.34 4.21 3ek9A1 ALA 42 HB3 0.17 0.03 0.04 -0.04 1.41 1.60 3ek9A1 GLN 43 H 0.12 0.45 -0.28 -0.55 8.47 8.21 3ek9A1 GLN 43 HA 0.19 0.03 0.40 -0.75 4.36 4.23 3ek9A1 GLN 43 HB2 0.07 0.04 0.05 -0.04 2.15 2.28 3ek9A1 GLN 43 HB3 0.08 -0.02 0.03 -0.04 2.02 2.07 3ek9A1 GLN 43 HG2 0.14 0.13 0.02 -0.04 2.40 2.64 3ek9A1 GLN 43 HG3 0.11 0.08 -0.18 -0.04 2.39 2.35 3ek9A1 GLN 43 HE21 0.04 -0.12 -0.05 -0.04 6.97 6.80 3ek9A1 GLN 43 HE22 0.05 0.31 -0.05 -0.04 7.69 7.96 3ek9A1 ARG 44 H 0.07 0.41 -0.10 -0.55 8.46 8.28 3ek9A1 ARG 44 HA 0.01 0.08 0.57 -0.75 4.34 4.25 3ek9A1 ARG 44 HB2 0.05 -0.01 0.21 -0.04 1.90 2.11 3ek9A1 ARG 44 HB3 0.03 0.14 0.17 -0.04 1.80 2.10 3ek9A1 ARG 44 HG2 0.03 -0.00 0.04 -0.04 1.67 1.70 3ek9A1 ARG 44 HG3 0.04 0.22 0.12 -0.04 1.67 2.01 3ek9A1 ARG 44 HD2 0.03 -0.06 0.02 -0.04 3.22 3.16 3ek9A1 ARG 44 HD3 0.03 -0.07 0.09 -0.04 3.22 3.23 3ek9A1 HIS 45 H 0.13 0.53 -0.08 -0.55 8.41 8.44 3ek9A1 HIS 45 HA -0.09 -0.01 0.40 -0.75 4.63 4.18 3ek9A1 HIS 45 HB2 -0.05 0.02 0.13 -0.04 3.26 3.32 3ek9A1 HIS 45 HB3 -0.08 0.13 0.18 -0.04 3.20 3.38 3ek9A1 HIS 45 HD2 -0.45 -0.00 -0.08 -0.04 6.97 6.40 3ek9A1 HIS 45 HE1 -0.09 -0.03 0.00 -0.04 7.75 7.59 3ek9A1 HIS 46 H 0.04 0.24 -0.58 -0.55 8.41 7.56 3ek9A1 HIS 46 HA -0.31 0.05 0.77 -0.75 4.63 4.38 3ek9A1 HIS 46 HB2 -0.23 0.07 0.11 -0.04 3.26 3.17 3ek9A1 HIS 46 HB3 -0.48 -0.08 0.18 -0.04 3.20 2.78 3ek9A1 HIS 46 HD2 -0.04 0.24 0.01 -0.04 6.97 7.14 3ek9A1 HIS 46 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.58 3ek9A1 GLY 47 H -0.09 0.42 -0.38 -0.55 8.43 7.82 3ek9A1 GLY 47 HA2 -0.34 0.00 0.49 -0.51 4.01 3.65 3ek9A1 GLY 47 HA3 -0.13 0.07 0.43 -0.51 4.01 3.86 3ek9A1 TRP 48 H -0.09 0.82 0.35 -0.55 7.97 8.51 3ek9A1 TRP 48 HA -0.03 0.07 0.37 -0.75 4.62 4.29 3ek9A1 TRP 48 HB2 0.06 -0.06 -0.04 -0.04 3.23 3.14 3ek9A1 TRP 48 HB3 0.02 -0.01 -0.14 -0.04 3.23 3.06 3ek9A1 TRP 48 HD1 0.13 -0.14 -0.49 -0.04 7.22 6.68 3ek9A1 TRP 48 HE1 0.04 0.16 -0.16 -0.04 10.20 10.20 3ek9A1 TRP 48 HE3 -0.01 0.08 -0.47 -0.04 7.59 7.15 3ek9A1 TRP 48 HZ2 0.23 -0.00 -0.27 -0.04 7.44 7.36 3ek9A1 TRP 48 HZ3 0.04 0.07 -0.52 -0.04 7.13 6.67 3ek9A1 TRP 48 HH2 0.28 -0.01 -0.27 -0.04 7.19 7.14 3ek9A1 ASN 49 H 0.20 0.59 0.21 -0.55 8.53 8.98 3ek9A1 ASN 49 HA 0.03 0.24 0.83 -0.75 4.76 5.11 3ek9A1 ASN 49 HB2 -0.00 0.11 -0.22 -0.04 2.88 2.72 3ek9A1 ASN 49 HB3 -0.01 0.10 0.15 -0.04 2.79 3.00 3ek9A1 ASN 49 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 3ek9A1 ASN 49 HD22 -0.06 0.17 -0.05 -0.04 7.74 7.76 3ek9A1 PRO 50 HA -0.00 0.07 0.33 -0.51 4.44 4.33 3ek9A1 PRO 50 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 3ek9A1 PRO 50 HB3 0.02 0.01 0.09 -0.04 2.02 2.09 3ek9A1 PRO 50 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.99 3ek9A1 PRO 50 HG3 0.01 0.02 0.02 -0.04 2.03 2.04 3ek9A1 PRO 50 HD2 0.00 0.09 0.21 -0.04 3.68 3.95 3ek9A1 PRO 50 HD3 0.04 0.34 0.17 -0.04 3.65 4.15 3ek9A1 LYS 51 H -0.02 0.01 -0.68 -0.55 8.42 7.17 3ek9A1 LYS 51 HA -0.04 0.22 0.85 -0.75 4.32 4.60 3ek9A1 LYS 51 HB2 -0.03 0.01 -0.04 -0.04 1.87 1.77 3ek9A1 LYS 51 HB3 -0.04 -0.00 0.11 -0.04 1.79 1.82 3ek9A1 LYS 51 HG2 -0.02 0.07 -0.11 -0.04 1.46 1.36 3ek9A1 LYS 51 HG3 -0.02 -0.06 -0.27 -0.04 1.46 1.07 3ek9A1 LYS 51 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 3ek9A1 LYS 51 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3ek9A1 LYS 51 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 3ek9A1 LYS 51 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 3ek9A1 ASP 52 H -0.05 0.30 -0.32 -0.55 8.40 7.78 3ek9A1 ASP 52 HA -0.09 0.17 0.74 -0.75 4.63 4.70 3ek9A1 ASP 52 HB2 -0.09 -0.03 -0.06 -0.04 2.71 2.49 3ek9A1 ASP 52 HB3 -0.08 0.07 0.24 -0.04 2.70 2.89 3ek9A1 CYS 53 H -0.09 0.27 -0.15 -0.55 8.50 7.98 3ek9A1 CYS 53 HA -0.15 0.04 0.48 -0.75 4.58 4.21 3ek9A1 CYS 53 HB2 -0.27 0.02 0.24 -0.04 2.97 2.93 3ek9A1 CYS 53 HB3 -0.15 0.15 -0.08 -0.04 2.97 2.85 3ek9A1 SER 54 H -0.19 0.65 0.33 -0.55 8.46 8.71 3ek9A1 SER 54 HA -0.11 -0.03 0.40 -0.75 4.49 4.00 3ek9A1 SER 54 HB2 -0.13 0.25 0.29 -0.04 3.95 4.32 3ek9A1 SER 54 HB3 -0.18 0.06 0.22 -0.04 3.93 3.99 3ek9A1 GLU 55 H -0.08 0.10 0.19 -0.55 8.60 8.27 3ek9A1 GLU 55 HA -0.07 0.18 0.52 -0.75 4.29 4.17 3ek9A1 GLU 55 HB2 -0.05 0.01 0.14 -0.04 2.09 2.15 3ek9A1 GLU 55 HB3 -0.06 0.01 0.17 -0.04 1.99 2.08 3ek9A1 GLU 55 HG2 -0.07 -0.09 0.09 -0.04 2.34 2.23 3ek9A1 GLU 55 HG3 -0.06 0.04 -0.22 -0.04 2.34 2.05 3ek9A1 ASN 56 H -0.10 -0.05 -0.66 -0.55 8.53 7.18 3ek9A1 ASN 56 HA -0.07 0.18 0.68 -0.75 4.76 4.80 3ek9A1 ASN 56 HB2 -0.09 0.01 -0.07 -0.04 2.88 2.69 3ek9A1 ASN 56 HB3 -0.07 -0.05 0.06 -0.04 2.79 2.69 3ek9A1 ASN 56 HD21 -0.07 0.02 -0.09 -0.04 7.03 6.85 3ek9A1 ASN 56 HD22 -0.08 0.02 -0.11 -0.04 7.74 7.53 3ek9A1 ILE 57 H -0.12 0.54 -0.12 -0.55 8.25 8.00 3ek9A1 ILE 57 HA -0.09 0.27 1.02 -0.75 4.18 4.62 3ek9A1 ILE 57 HB -0.26 0.09 0.03 -0.04 1.89 1.70 3ek9A1 ILE 57 HG12 -0.25 -0.00 -0.20 -0.04 1.49 1.00 3ek9A1 ILE 57 HG13 -0.22 -0.15 -0.23 -0.04 1.21 0.57 3ek9A1 ILE 57 HG23 -0.41 -0.03 -0.32 -0.04 0.93 0.13 3ek9A1 ILE 57 HD13 -0.72 0.07 -0.31 -0.04 0.88 -0.11 3ek9A1 ASP 58 H -0.01 0.76 0.33 -0.55 8.40 8.93 3ek9A1 ASP 58 HA -0.03 0.21 0.86 -0.75 4.63 4.92 3ek9A1 ASP 58 HB2 0.00 -0.09 0.07 -0.04 2.71 2.65 3ek9A1 ASP 58 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.67 3ek9A1 VAL 59 H 0.01 0.20 0.06 -0.55 8.24 7.96 3ek9A1 VAL 59 HA 0.14 0.17 0.92 -0.75 4.13 4.61 3ek9A1 VAL 59 HB 0.06 -0.05 0.06 -0.04 2.12 2.14 3ek9A1 VAL 59 HG13 0.18 0.06 -0.15 -0.04 0.97 1.01 3ek9A1 VAL 59 HG23 0.06 0.00 -0.36 -0.04 0.95 0.62 3ek9A1 LYS 60 H 0.14 0.90 0.32 -0.55 8.42 9.22 3ek9A1 LYS 60 HA 0.05 0.21 0.93 -0.75 4.32 4.75 3ek9A1 LYS 60 HB2 0.05 -0.00 -0.09 -0.04 1.87 1.79 3ek9A1 LYS 60 HB3 0.04 -0.08 0.09 -0.04 1.79 1.80 3ek9A1 LYS 60 HG2 0.05 0.08 -0.25 -0.04 1.46 1.31 3ek9A1 LYS 60 HG3 0.02 -0.00 -0.14 -0.04 1.46 1.30 3ek9A1 LYS 60 HD2 0.03 0.17 -0.73 -0.04 1.69 1.12 3ek9A1 LYS 60 HD3 0.02 0.02 -0.28 -0.04 1.68 1.40 3ek9A1 LYS 60 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.88 3ek9A1 LYS 60 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 3ek9A1 GLU 61 H 0.04 0.17 0.14 -0.55 8.60 8.41 3ek9A1 GLU 61 HA 0.04 0.06 0.36 -0.75 4.29 4.00 3ek9A1 GLU 61 HB2 0.06 0.01 -0.11 -0.04 2.09 2.01 3ek9A1 GLU 61 HB3 0.04 0.07 0.16 -0.04 1.99 2.22 3ek9A1 GLU 61 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3ek9A1 GLU 61 HG3 0.04 -0.09 -0.13 -0.04 2.34 2.12 3ek9A1 GLY 62 H 0.04 0.08 -0.12 -0.55 8.43 7.88 3ek9A1 GLY 62 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 3ek9A1 GLY 62 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 3ek9A1 GLY 63 H 0.08 0.36 -0.41 -0.55 8.43 7.91 3ek9A1 GLY 63 HA2 0.13 0.08 0.35 -0.51 4.01 4.05 3ek9A1 GLY 63 HA3 0.03 0.31 1.02 -0.51 4.01 4.86 3ek9A1 LEU 64 H 0.06 0.45 0.05 -0.55 8.37 8.38 3ek9A1 LEU 64 HA -0.05 0.21 0.58 -0.75 4.35 4.33 3ek9A1 LEU 64 HB2 0.05 -0.02 0.17 -0.04 1.64 1.80 3ek9A1 LEU 64 HB3 0.03 -0.06 0.15 -0.04 1.64 1.73 3ek9A1 LEU 64 HG 0.03 0.12 0.03 -0.04 1.64 1.78 3ek9A1 LEU 64 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 3ek9A1 LEU 64 HD23 0.00 -0.00 -0.17 -0.04 0.89 0.68 3ek9A1 CYS 65 H 0.21 0.32 -0.09 -0.55 8.50 8.38 3ek9A1 CYS 65 HA 0.25 0.29 0.85 -0.75 4.58 5.21 3ek9A1 CYS 65 HB2 0.07 0.04 -0.32 -0.04 2.97 2.72 3ek9A1 CYS 65 HB3 0.08 -0.14 -0.18 -0.04 2.97 2.70 3ek9A1 PHE 66 H -0.15 0.50 0.29 -0.55 8.34 8.44 3ek9A1 PHE 66 HA -0.04 0.22 0.87 -0.75 4.62 4.92 3ek9A1 PHE 66 HB2 -0.27 0.00 -0.13 -0.04 3.15 2.71 3ek9A1 PHE 66 HB3 -0.44 -0.01 -0.19 -0.04 3.06 2.37 3ek9A1 PHE 66 HD2 -1.37 0.01 -0.48 -0.04 7.28 5.39 3ek9A1 PHE 66 HE2 -0.64 -0.02 -0.17 -0.04 7.38 6.50 3ek9A1 PHE 66 HZ -0.61 0.00 -0.15 -0.04 7.32 6.51 3ek9A1 GLU 67 H 0.12 0.68 0.32 -0.55 8.60 9.18 3ek9A1 GLU 67 HA -0.05 0.40 0.99 -0.75 4.29 4.88 3ek9A1 GLU 67 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.98 3ek9A1 GLU 67 HB3 -0.04 0.07 0.13 -0.04 1.99 2.11 3ek9A1 GLU 67 HG2 -0.04 0.06 -0.10 -0.04 2.34 2.21 3ek9A1 GLU 67 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.14 3ek9A1 ARG 68 H 0.03 0.17 0.23 -0.55 8.46 8.34 3ek9A1 ARG 68 HA -0.04 0.23 0.92 -0.75 4.34 4.69 3ek9A1 ARG 68 HB2 0.06 -0.02 0.02 -0.04 1.90 1.91 3ek9A1 ARG 68 HB3 0.00 0.00 0.20 -0.04 1.80 1.96 3ek9A1 ARG 68 HG2 -0.06 0.25 -0.20 -0.04 1.67 1.62 3ek9A1 ARG 68 HG3 -0.06 -0.06 -0.10 -0.04 1.67 1.41 3ek9A1 ARG 68 HD2 0.04 -0.05 -0.18 -0.04 3.22 2.99 3ek9A1 ARG 68 HD3 0.06 0.17 -0.44 -0.04 3.22 2.96 3ek9A1 ARG 69 H -0.07 0.65 0.24 -0.55 8.46 8.73 3ek9A1 ARG 69 HA -0.11 0.05 0.50 -0.75 4.34 4.03 3ek9A1 ARG 69 HB2 -0.07 0.09 0.11 -0.04 1.90 1.99 3ek9A1 ARG 69 HB3 -0.07 0.02 0.05 -0.04 1.80 1.75 3ek9A1 ARG 69 HG2 -0.06 -0.02 -0.00 -0.04 1.67 1.54 3ek9A1 ARG 69 HG3 -0.05 -0.01 -0.09 -0.04 1.67 1.48 3ek9A1 ARG 69 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3ek9A1 ARG 69 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 3ek9A1 PRO 70 HA -0.23 0.14 0.55 -0.51 4.44 4.39 3ek9A1 PRO 70 HB2 -0.10 -0.01 0.21 -0.04 2.28 2.34 3ek9A1 PRO 70 HB3 -0.21 0.10 0.04 -0.04 2.02 1.91 3ek9A1 PRO 70 HG2 -0.10 0.02 0.05 -0.04 2.03 1.96 3ek9A1 PRO 70 HG3 -0.18 0.08 -0.06 -0.04 2.03 1.83 3ek9A1 PRO 70 HD2 -0.08 0.10 0.07 -0.04 3.68 3.72 3ek9A1 PRO 70 HD3 -0.11 0.07 0.14 -0.04 3.65 3.72 3ek9A1 VAL 71 H -0.07 0.43 -0.32 -0.55 8.24 7.72 3ek9A1 VAL 71 HA -0.03 0.09 0.73 -0.75 4.13 4.16 3ek9A1 VAL 71 HB -0.05 0.02 -0.04 -0.04 2.12 2.01 3ek9A1 VAL 71 HG13 -0.05 0.02 -0.29 -0.04 0.97 0.61 3ek9A1 VAL 71 HG23 -0.05 -0.03 -0.14 -0.04 0.95 0.69 3ek9A1 ALA 72 H 0.00 0.09 0.09 -0.55 8.40 8.04 3ek9A1 ALA 72 HA 0.16 0.11 0.48 -0.75 4.34 4.34 3ek9A1 ALA 72 HB3 0.07 -0.01 0.06 -0.04 1.41 1.49 3ek9A1 GLN 73 H 0.12 0.08 0.12 -0.55 8.47 8.23 3ek9A1 GLN 73 HA -1.33 -0.08 0.27 -0.75 4.36 2.46 3ek9A1 GLN 73 HB2 -0.12 -0.08 -0.11 -0.04 2.15 1.80 3ek9A1 GLN 73 HB3 -0.15 0.15 -0.02 -0.04 2.02 1.96 3ek9A1 GLN 73 HG2 -0.24 0.10 -0.20 -0.04 2.40 2.02 3ek9A1 GLN 73 HG3 -0.24 -0.12 0.03 -0.04 2.39 2.02 3ek9A1 GLN 73 HE21 -0.04 -0.10 0.07 -0.04 6.97 6.86 3ek9A1 GLN 73 HE22 -0.08 0.45 0.18 -0.04 7.69 8.21 3ek9A1 SER 74 H -0.48 0.27 -0.06 -0.55 8.46 7.64 3ek9A1 SER 74 HA -0.24 0.13 0.47 -0.75 4.49 4.10 3ek9A1 SER 74 HB2 -0.12 0.11 0.01 -0.04 3.95 3.90 3ek9A1 SER 74 HB3 -0.08 0.01 -0.29 -0.04 3.93 3.52 3ek9A1 THR 75 H -0.20 0.41 0.35 -0.55 8.28 8.30 3ek9A1 THR 75 HA 0.02 0.30 1.07 -0.75 4.39 5.02 3ek9A1 THR 75 HB -0.18 -0.12 0.12 -0.04 4.32 4.10 3ek9A1 THR 75 HG23 -0.02 -0.00 -0.07 -0.04 1.22 1.09 3ek9A1 ASP 76 H -0.00 0.67 0.39 -0.55 8.40 8.91 3ek9A1 ASP 76 HA -0.10 0.26 1.24 -0.75 4.63 5.28 3ek9A1 ASP 76 HB2 -0.09 0.03 0.02 -0.04 2.71 2.63 3ek9A1 ASP 76 HB3 -0.14 -0.02 0.05 -0.04 2.70 2.54 3ek9A1 GLY 77 H -0.15 0.82 0.48 -0.55 8.43 9.03 3ek9A1 GLY 77 HA2 -0.25 0.28 1.09 -0.51 4.01 4.61 3ek9A1 GLY 77 HA3 -0.13 -0.01 0.45 -0.51 4.01 3.81 3ek9A1 VAL 78 H -0.26 0.38 0.35 -0.55 8.24 8.16 3ek9A1 VAL 78 HA -0.22 0.13 0.88 -0.75 4.13 4.16 3ek9A1 VAL 78 HB -0.59 0.01 -0.09 -0.04 2.12 1.41 3ek9A1 VAL 78 HG13 -1.42 -0.03 -0.12 -0.04 0.97 -0.63 3ek9A1 VAL 78 HG23 -0.16 0.05 -0.12 -0.04 0.95 0.68 3ek9A1 ARG 79 H -0.06 0.60 0.36 -0.55 8.46 8.81 3ek9A1 ARG 79 HA 0.16 0.33 1.08 -0.75 4.34 5.15 3ek9A1 ARG 79 HB2 -0.12 -0.02 0.15 -0.04 1.90 1.87 3ek9A1 ARG 79 HB3 -0.12 0.15 0.02 -0.04 1.80 1.80 3ek9A1 ARG 79 HG2 0.07 0.04 -0.01 -0.04 1.67 1.73 3ek9A1 ARG 79 HG3 -0.02 -0.11 -0.14 -0.04 1.67 1.35 3ek9A1 ARG 79 HD2 -0.71 -0.05 -0.10 -0.04 3.22 2.32 3ek9A1 ARG 79 HD3 -0.13 0.20 -0.14 -0.04 3.22 3.12 3ek9A1 GLY 80 H 0.17 0.52 0.21 -0.55 8.43 8.78 3ek9A1 GLY 80 HA2 0.08 0.14 0.56 -0.51 4.01 4.29 3ek9A1 GLY 80 HA3 -0.13 0.01 0.37 -0.51 4.01 3.76 3ek9A1 LYS 81 H -0.12 0.64 0.08 -0.55 8.42 8.47 3ek9A1 LYS 81 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 3ek9A1 LYS 81 HB2 -0.24 0.16 0.08 -0.04 1.87 1.83 3ek9A1 LYS 81 HB3 -0.22 -0.09 0.03 -0.04 1.79 1.47 3ek9A1 LYS 81 HG2 -0.07 -0.16 -0.01 -0.04 1.46 1.18 3ek9A1 LYS 81 HG3 -0.05 0.05 -0.30 -0.04 1.46 1.12 3ek9A1 LYS 81 HD2 -0.12 0.12 -0.12 -0.04 1.69 1.53 3ek9A1 LYS 81 HD3 -0.14 -0.08 0.03 -0.04 1.68 1.44 3ek9A1 LYS 81 HE2 -0.03 -0.18 -0.01 -0.04 2.99 2.74 3ek9A1 LYS 81 HE3 -0.00 0.19 -0.03 -0.04 2.99 3.11 3ek9A1 ARG 82 H -0.25 0.14 -0.13 -0.55 8.46 7.66 3ek9A1 ARG 82 HA -0.26 0.11 0.88 -0.75 4.34 4.31 3ek9A1 ARG 82 HB2 -0.19 -0.01 0.09 -0.04 1.90 1.75 3ek9A1 ARG 82 HB3 -0.23 -0.02 -0.05 -0.04 1.80 1.45 3ek9A1 GLY 83 H -0.47 0.14 0.11 -0.55 8.43 7.66 3ek9A1 GLY 83 HA2 -1.46 0.25 0.59 -0.51 4.01 2.88 3ek9A1 GLY 83 HA3 -1.61 -0.03 0.09 -0.51 4.01 1.96 3ek9A1 TYR 84 H -0.61 0.89 0.26 -0.55 8.29 8.28 3ek9A1 TYR 84 HA -0.22 0.08 0.73 -0.75 4.56 4.40 3ek9A1 TYR 84 HB2 -0.19 -0.01 0.08 -0.04 3.06 2.90 3ek9A1 TYR 84 HB3 -0.42 0.01 -0.02 -0.04 2.98 2.51 3ek9A1 TYR 84 HD2 -0.23 -0.02 -0.12 -0.04 7.15 6.74 3ek9A1 TYR 84 HE2 -0.29 -0.04 -0.06 -0.04 6.85 6.42 3ek9A1 SER 85 H 0.06 0.08 0.24 -0.55 8.46 8.30 3ek9A1 SER 85 HA 0.01 0.38 1.07 -0.75 4.49 5.20 3ek9A1 SER 85 HB2 0.01 -0.04 0.10 -0.04 3.95 3.97 3ek9A1 SER 85 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.94 3ek9A1 ARG 86 H 0.14 0.16 0.21 -0.55 8.46 8.42 3ek9A1 ARG 86 HA 0.06 0.14 0.27 -0.75 4.34 4.06 3ek9A1 ARG 86 HB2 0.04 -0.10 0.11 -0.04 1.90 1.91 3ek9A1 ARG 86 HB3 0.04 0.18 0.14 -0.04 1.80 2.12 3ek9A1 ARG 86 HG2 0.05 0.04 -0.17 -0.04 1.67 1.55 3ek9A1 ARG 86 HG3 0.09 -0.04 -0.05 -0.04 1.67 1.63 3ek9A1 ARG 86 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.12 3ek9A1 ARG 86 HD3 0.03 0.02 -0.03 -0.04 3.22 3.20 3ek9A1 GLY 87 H 0.03 0.10 0.05 -0.55 8.43 8.06 3ek9A1 GLY 87 HA2 -0.06 0.02 0.36 -0.51 4.01 3.83 3ek9A1 GLY 87 HA3 -0.09 0.19 0.59 -0.51 4.01 4.19 3ek9A1 LEU 88 H -0.25 0.15 0.21 -0.55 8.37 7.93 3ek9A1 LEU 88 HA -0.10 0.16 1.03 -0.75 4.35 4.68 3ek9A1 LEU 88 HB2 -0.12 -0.07 0.03 -0.04 1.64 1.43 3ek9A1 LEU 88 HB3 -0.18 -0.01 0.11 -0.04 1.64 1.52 3ek9A1 LEU 88 HG -0.17 0.09 -0.30 -0.04 1.64 1.22 3ek9A1 LEU 88 HD13 -0.13 0.01 -0.14 -0.04 0.93 0.64 3ek9A1 LEU 88 HD23 -0.14 0.03 -0.29 -0.04 0.89 0.45 3ek9A1 HIS 89 H -0.03 0.81 0.37 -0.55 8.41 9.02 3ek9A1 HIS 89 HA -0.15 0.37 1.05 -0.75 4.63 5.14 3ek9A1 HIS 89 HB2 0.00 -0.05 0.07 -0.04 3.26 3.24 3ek9A1 HIS 89 HB3 -0.05 0.04 0.03 -0.04 3.20 3.17 3ek9A1 HIS 89 HD2 -0.07 0.01 -0.40 -0.04 6.97 6.46 3ek9A1 HIS 89 HE1 -0.01 -0.05 -0.04 -0.04 7.75 7.61 3ek9A1 ALA 90 H -0.17 0.44 0.29 -0.55 8.40 8.41 3ek9A1 ALA 90 HA -0.28 0.48 1.15 -0.75 4.34 4.93 3ek9A1 ALA 90 HB3 -0.17 -0.02 -0.05 -0.04 1.41 1.13 3ek9A1 TRP 91 H -0.53 0.52 0.37 -0.55 7.97 7.78 3ek9A1 TRP 91 HA -0.04 0.15 0.78 -0.75 4.62 4.76 3ek9A1 TRP 91 HB2 0.04 0.03 -0.12 -0.04 3.23 3.15 3ek9A1 TRP 91 HB3 0.15 -0.01 0.04 -0.04 3.23 3.37 3ek9A1 TRP 91 HD1 0.11 0.04 -0.26 -0.04 7.22 7.07 3ek9A1 TRP 91 HE1 0.28 0.04 0.01 -0.04 10.20 10.50 3ek9A1 TRP 91 HE3 0.14 -0.07 -0.36 -0.04 7.59 7.26 3ek9A1 TRP 91 HZ2 0.22 0.18 0.02 -0.04 7.44 7.82 3ek9A1 TRP 91 HZ3 0.12 -0.03 -0.13 -0.04 7.13 7.05 3ek9A1 TRP 91 HH2 0.16 -0.03 -0.17 -0.04 7.19 7.12 3ek9A1 GLU 92 H 0.19 0.72 0.29 -0.55 8.60 9.25 3ek9A1 GLU 92 HA 0.11 0.26 1.09 -0.75 4.29 5.00 3ek9A1 GLU 92 HB2 0.07 -0.01 0.08 -0.04 2.09 2.18 3ek9A1 GLU 92 HB3 0.11 -0.02 0.19 -0.04 1.99 2.22 3ek9A1 GLU 92 HG2 0.13 -0.01 -0.31 -0.04 2.34 2.10 3ek9A1 GLU 92 HG3 0.10 0.07 -0.08 -0.04 2.34 2.40 3ek9A1 ILE 93 H 0.22 0.61 0.40 -0.55 8.25 8.94 3ek9A1 ILE 93 HA 0.33 0.45 1.04 -0.75 4.18 5.24 3ek9A1 ILE 93 HB 0.37 -0.05 0.16 -0.04 1.89 2.33 3ek9A1 ILE 93 HG12 0.60 -0.07 -0.26 -0.04 1.49 1.72 3ek9A1 ILE 93 HG13 0.64 -0.03 -0.04 -0.04 1.21 1.74 3ek9A1 ILE 93 HG23 0.50 -0.00 -0.16 -0.04 0.93 1.23 3ek9A1 ILE 93 HD13 0.67 0.04 -0.07 -0.04 0.88 1.47 3ek9A1 SER 94 H 0.22 0.54 0.31 -0.55 8.46 8.98 3ek9A1 SER 94 HA 0.20 0.35 1.10 -0.75 4.49 5.39 3ek9A1 SER 94 HB2 0.12 -0.04 -0.02 -0.04 3.95 3.97 3ek9A1 SER 94 HB3 0.13 -0.01 -0.14 -0.04 3.93 3.87 3ek9A1 TRP 95 H 0.29 0.78 0.21 -0.55 7.97 8.71 3ek9A1 TRP 95 HA 0.04 0.22 0.95 -0.75 4.62 5.06 3ek9A1 TRP 95 HB2 0.10 -0.05 -0.21 -0.04 3.23 3.02 3ek9A1 TRP 95 HB3 0.06 0.05 0.08 -0.04 3.23 3.37 3ek9A1 TRP 95 HD1 0.04 0.12 -0.53 -0.04 7.22 6.82 3ek9A1 TRP 95 HE1 0.11 0.42 -0.36 -0.04 10.20 10.32 3ek9A1 TRP 95 HE3 0.15 -0.01 -0.13 -0.04 7.59 7.57 3ek9A1 TRP 95 HZ2 0.15 0.03 0.10 -0.04 7.44 7.67 3ek9A1 TRP 95 HZ3 0.18 0.05 -0.12 -0.04 7.13 7.20 3ek9A1 TRP 95 HH2 0.15 0.11 0.08 -0.04 7.19 7.48 3ek9A1 PRO 96 HA 0.14 -0.04 0.36 -0.51 4.44 4.39 3ek9A1 PRO 96 HB2 0.19 -0.06 0.09 -0.04 2.28 2.45 3ek9A1 PRO 96 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 3ek9A1 PRO 96 HG2 0.11 0.02 0.15 -0.04 2.03 2.27 3ek9A1 PRO 96 HG3 0.11 0.02 0.10 -0.04 2.03 2.21 3ek9A1 PRO 96 HD2 0.20 0.10 0.25 -0.04 3.68 4.18 3ek9A1 PRO 96 HD3 0.13 0.28 0.24 -0.04 3.65 4.26 3ek9A1 LEU 97 H 0.05 0.09 0.22 -0.55 8.37 8.17 3ek9A1 LEU 97 HA -0.08 0.20 0.39 -0.75 4.35 4.10 3ek9A1 LEU 97 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.76 3ek9A1 LEU 97 HB3 -0.03 -0.06 0.09 -0.04 1.64 1.60 3ek9A1 LEU 97 HG -0.11 0.00 0.09 -0.04 1.64 1.58 3ek9A1 LEU 97 HD13 -0.08 0.03 0.06 -0.04 0.93 0.90 3ek9A1 LEU 97 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.75 3ek9A1 GLU 98 H 0.02 0.05 -0.23 -0.55 8.60 7.89 3ek9A1 GLU 98 HA -0.14 0.12 0.47 -0.75 4.29 3.99 3ek9A1 GLU 98 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 3ek9A1 GLU 98 HB3 -0.09 0.04 0.10 -0.04 1.99 2.00 3ek9A1 GLU 98 HG2 -0.09 0.02 0.05 -0.04 2.34 2.28 3ek9A1 GLU 98 HG3 -0.08 0.00 -0.04 -0.04 2.34 2.18 3ek9A1 GLN 99 H 0.14 0.60 -0.42 -0.55 8.47 8.24 3ek9A1 GLN 99 HA 0.24 0.18 0.78 -0.75 4.36 4.81 3ek9A1 GLN 99 HB2 0.47 0.12 0.04 -0.04 2.15 2.74 3ek9A1 GLN 99 HB3 0.54 -0.06 0.15 -0.04 2.02 2.62 3ek9A1 GLN 99 HG2 0.57 0.19 0.01 -0.04 2.40 3.13 3ek9A1 GLN 99 HG3 0.25 -0.15 -0.19 -0.04 2.39 2.27 3ek9A1 GLN 99 HE21 0.10 -0.03 0.01 -0.04 6.97 7.01 3ek9A1 GLN 99 HE22 0.17 0.01 -0.01 -0.04 7.69 7.81 3ek9A1 ARG 100 H -0.05 0.29 -0.22 -0.55 8.46 7.93 3ek9A1 ARG 100 HA -0.05 0.11 0.61 -0.75 4.34 4.25 3ek9A1 ARG 100 HB2 -0.26 0.09 0.11 -0.04 1.90 1.79 3ek9A1 ARG 100 HB3 -0.51 -0.11 -0.05 -0.04 1.80 1.08 3ek9A1 ARG 100 HG2 -0.93 -0.03 -0.24 -0.04 1.67 0.43 3ek9A1 ARG 100 HG3 -0.22 0.15 0.05 -0.04 1.67 1.61 3ek9A1 ARG 100 HD2 -0.32 0.01 0.02 -0.04 3.22 2.89 3ek9A1 ARG 100 HD3 -0.65 -0.10 -0.09 -0.04 3.22 2.34 3ek9A1 GLY 101 H -0.19 0.16 -0.03 -0.55 8.43 7.82 3ek9A1 GLY 101 HA2 -0.20 0.07 0.23 -0.51 4.01 3.60 3ek9A1 GLY 101 HA3 0.07 -0.02 0.52 -0.51 4.01 4.07 3ek9A1 THR 102 H 0.02 0.04 0.14 -0.55 8.28 7.93 3ek9A1 THR 102 HA -0.20 0.28 0.88 -0.75 4.39 4.59 3ek9A1 THR 102 HB -0.39 0.03 0.03 -0.04 4.32 3.95 3ek9A1 THR 102 HG23 -0.11 0.01 -0.10 -0.04 1.22 0.98 3ek9A1 HIS 103 H 0.10 0.03 -0.02 -0.55 8.41 7.98 3ek9A1 HIS 103 HA 0.01 0.22 0.79 -0.75 4.63 4.90 3ek9A1 HIS 103 HB2 0.08 -0.04 0.04 -0.04 3.26 3.30 3ek9A1 HIS 103 HB3 0.04 -0.00 -0.06 -0.04 3.20 3.13 3ek9A1 HIS 103 HD2 -0.02 -0.02 -0.20 -0.04 6.97 6.69 3ek9A1 HIS 103 HE1 0.02 0.02 -0.18 -0.04 7.75 7.56 3ek9A1 ALA 104 H -0.14 0.17 -0.18 -0.55 8.40 7.70 3ek9A1 ALA 104 HA 0.01 0.24 0.98 -0.75 4.34 4.82 3ek9A1 ALA 104 HB3 -0.98 0.04 0.07 -0.04 1.41 0.49 3ek9A1 VAL 105 H 0.27 0.66 0.30 -0.55 8.24 8.92 3ek9A1 VAL 105 HA 0.13 0.29 1.06 -0.75 4.13 4.86 3ek9A1 VAL 105 HB 0.24 -0.14 0.08 -0.04 2.12 2.27 3ek9A1 VAL 105 HG13 0.38 0.10 -0.31 -0.04 0.97 1.10 3ek9A1 VAL 105 HG23 0.22 0.00 -0.29 -0.04 0.95 0.84 3ek9A1 VAL 106 H 0.25 0.78 0.41 -0.55 8.24 9.13 3ek9A1 VAL 106 HA 0.50 0.17 1.09 -0.75 4.13 5.13 3ek9A1 VAL 106 HB 0.34 -0.01 0.16 -0.04 2.12 2.58 3ek9A1 VAL 106 HG13 0.61 0.01 -0.07 -0.04 0.97 1.48 3ek9A1 VAL 106 HG23 0.43 -0.00 -0.15 -0.04 0.95 1.18 3ek9A1 GLY 107 H 0.55 0.65 0.35 -0.55 8.43 9.43 3ek9A1 GLY 107 HA2 0.61 -0.01 0.49 -0.51 4.01 4.59 3ek9A1 GLY 107 HA3 0.50 0.33 0.59 -0.51 4.01 4.93 3ek9A1 VAL 108 H 0.42 0.48 0.33 -0.55 8.24 8.92 3ek9A1 VAL 108 HA 0.40 0.28 0.96 -0.75 4.13 5.02 3ek9A1 VAL 108 HB 0.26 -0.02 -0.05 -0.04 2.12 2.27 3ek9A1 VAL 108 HG13 0.54 -0.02 -0.30 -0.04 0.97 1.15 3ek9A1 VAL 108 HG23 0.10 -0.02 -0.21 -0.04 0.95 0.78 3ek9A1 ALA 109 H 0.29 0.42 0.29 -0.55 8.40 8.86 3ek9A1 ALA 109 HA 0.45 0.06 0.86 -0.75 4.34 4.95 3ek9A1 ALA 109 HB3 0.17 0.01 -0.08 -0.04 1.41 1.48 3ek9A1 THR 110 H 0.36 0.44 0.26 -0.55 8.28 8.78 3ek9A1 THR 110 HA 0.29 0.33 0.68 -0.75 4.39 4.94 3ek9A1 THR 110 HB 0.16 -0.02 0.24 -0.04 4.32 4.66 3ek9A1 THR 110 HG23 0.34 0.03 0.06 -0.04 1.22 1.61 3ek9A1 ALA 111 H 0.17 0.17 0.20 -0.55 8.40 8.40 3ek9A1 ALA 111 HA -0.34 0.17 0.53 -0.75 4.34 3.95 3ek9A1 ALA 111 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 3ek9A1 LEU 112 H 0.04 -0.07 -0.51 -0.55 8.37 7.28 3ek9A1 LEU 112 HA -0.02 0.25 0.57 -0.75 4.35 4.39 3ek9A1 LEU 112 HB2 0.03 -0.03 -0.02 -0.04 1.64 1.57 3ek9A1 LEU 112 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 3ek9A1 LEU 112 HG 0.04 -0.09 -0.03 -0.04 1.64 1.52 3ek9A1 LEU 112 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 3ek9A1 LEU 112 HD23 0.00 0.03 -0.17 -0.04 0.89 0.70 3ek9A1 ALA 113 H 0.01 0.27 -0.26 -0.55 8.40 7.87 3ek9A1 ALA 113 HA -0.01 -0.01 0.40 -0.75 4.34 3.96 3ek9A1 ALA 113 HB3 0.02 0.03 -0.08 -0.04 1.41 1.34 3ek9A1 PRO 114 HA -0.05 0.09 0.54 -0.51 4.44 4.51 3ek9A1 PRO 114 HB2 -0.05 0.05 -0.04 -0.04 2.28 2.20 3ek9A1 PRO 114 HB3 -0.04 0.05 0.10 -0.04 2.02 2.09 3ek9A1 PRO 114 HG2 -0.04 0.00 -0.01 -0.04 2.03 1.94 3ek9A1 PRO 114 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 3ek9A1 PRO 114 HD2 -0.03 -0.04 0.18 -0.04 3.68 3.74 3ek9A1 PRO 114 HD3 -0.03 0.21 0.17 -0.04 3.65 3.97 3ek9A1 LEU 115 H -0.07 0.11 0.10 -0.55 8.37 7.96 3ek9A1 LEU 115 HA -0.07 0.17 0.56 -0.75 4.35 4.25 3ek9A1 LEU 115 HB2 -0.09 0.00 -0.08 -0.04 1.64 1.43 3ek9A1 LEU 115 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.47 3ek9A1 LEU 115 HG -0.08 0.18 -0.32 -0.04 1.64 1.38 3ek9A1 LEU 115 HD13 -0.11 0.01 -0.27 -0.04 0.93 0.52 3ek9A1 LEU 115 HD23 -0.06 0.01 -0.39 -0.04 0.89 0.40 3ek9A1 GLN 116 H -0.08 0.16 0.06 -0.55 8.47 8.06 3ek9A1 GLN 116 HA -0.10 0.36 0.44 -0.75 4.36 4.30 3ek9A1 GLN 116 HB2 -0.10 0.13 0.28 -0.04 2.15 2.42 3ek9A1 GLN 116 HB3 -0.10 0.01 0.17 -0.04 2.02 2.06 3ek9A1 GLN 116 HG2 -0.08 -0.08 -0.00 -0.04 2.40 2.20 3ek9A1 GLN 116 HG3 -0.08 0.04 -0.10 -0.04 2.39 2.21 3ek9A1 GLN 116 HE21 -0.07 -0.04 0.01 -0.04 6.97 6.84 3ek9A1 GLN 116 HE22 -0.07 0.07 -0.04 -0.04 7.69 7.61 3ek9A1 ALA 117 H -0.16 0.61 0.41 -0.55 8.40 8.71 3ek9A1 ALA 117 HA -0.13 0.15 0.65 -0.75 4.34 4.25 3ek9A1 ALA 117 HB3 -0.39 0.01 -0.01 -0.04 1.41 0.98 3ek9A1 ASP 118 H -0.10 0.15 0.07 -0.55 8.40 7.98 3ek9A1 ASP 118 HA -0.16 0.32 0.95 -0.75 4.63 4.99 3ek9A1 ASP 118 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 3ek9A1 ASP 118 HB3 -0.05 0.06 0.24 -0.04 2.70 2.91 3ek9A1 HIS 119 H -0.56 0.22 -0.43 -0.55 8.41 7.09 3ek9A1 HIS 119 HA -0.26 0.12 0.36 -0.75 4.63 4.11 3ek9A1 HIS 119 HB2 -0.08 -0.01 0.03 -0.04 3.26 3.17 3ek9A1 HIS 119 HB3 -0.09 0.09 -0.10 -0.04 3.20 3.07 3ek9A1 HIS 119 HD2 -0.07 0.18 -0.64 -0.04 6.97 6.40 3ek9A1 HIS 119 HE1 -0.06 0.02 -0.09 -0.04 7.75 7.58 3ek9A1 TYR 120 H 0.06 0.17 0.05 -0.55 8.29 8.03 3ek9A1 TYR 120 HA -0.11 0.16 0.65 -0.75 4.56 4.50 3ek9A1 TYR 120 HB2 0.02 0.00 0.11 -0.04 3.06 3.14 3ek9A1 TYR 120 HB3 -0.06 0.02 -0.05 -0.04 2.98 2.85 3ek9A1 TYR 120 HD2 0.03 0.05 0.02 -0.04 7.15 7.20 3ek9A1 TYR 120 HE2 0.05 0.21 0.10 -0.04 6.85 7.17 3ek9A1 ALA 121 H -0.14 0.29 0.14 -0.55 8.40 8.15 3ek9A1 ALA 121 HA -0.33 0.13 0.42 -0.75 4.34 3.81 3ek9A1 ALA 121 HB3 0.02 0.04 -0.28 -0.04 1.41 1.15 3ek9A1 ALA 122 H -0.15 0.23 -0.06 -0.55 8.40 7.87 3ek9A1 ALA 122 HA -0.00 0.10 0.57 -0.75 4.34 4.25 3ek9A1 ALA 122 HB3 -0.42 0.04 -0.02 -0.04 1.41 0.96 3ek9A1 LEU 123 H -0.03 0.32 -0.22 -0.55 8.37 7.90 3ek9A1 LEU 123 HA -0.06 0.05 0.06 -0.75 4.35 3.65 3ek9A1 LEU 123 HB2 -0.08 0.01 -0.17 -0.04 1.64 1.36 3ek9A1 LEU 123 HB3 -0.01 -0.03 -0.13 -0.04 1.64 1.43 3ek9A1 LEU 123 HG -0.03 0.04 -0.47 -0.04 1.64 1.13 3ek9A1 LEU 123 HD13 -0.07 -0.01 -0.23 -0.04 0.93 0.58 3ek9A1 LEU 123 HD23 -0.07 0.00 -0.50 -0.04 0.89 0.29 3ek9A1 LEU 124 H 0.06 0.08 -0.22 -0.55 8.37 7.74 3ek9A1 LEU 124 HA 0.07 0.07 0.40 -0.75 4.35 4.13 3ek9A1 LEU 124 HB2 0.14 0.01 -0.21 -0.04 1.64 1.54 3ek9A1 LEU 124 HB3 0.21 -0.03 -0.11 -0.04 1.64 1.66 3ek9A1 LEU 124 HG 0.23 0.02 -0.65 -0.04 1.64 1.20 3ek9A1 LEU 124 HD13 0.17 0.03 -0.26 -0.04 0.93 0.84 3ek9A1 LEU 124 HD23 0.33 -0.03 -0.44 -0.04 0.89 0.71 3ek9A1 GLY 125 H 0.01 0.09 0.01 -0.55 8.43 8.00 3ek9A1 GLY 125 HA2 -0.02 0.24 -0.03 -0.51 4.01 3.70 3ek9A1 GLY 125 HA3 0.20 0.23 0.53 -0.51 4.01 4.45 3ek9A1 SER 126 H -0.04 0.42 -0.13 -0.55 8.46 8.17 3ek9A1 SER 126 HA -0.05 -0.03 0.42 -0.75 4.49 4.07 3ek9A1 SER 126 HB2 -0.05 -0.08 0.07 -0.04 3.95 3.84 3ek9A1 SER 126 HB3 -0.08 0.34 -0.04 -0.04 3.93 4.10 3ek9A1 ASN 127 H -0.13 0.12 -0.43 -0.55 8.53 7.54 3ek9A1 ASN 127 HA -0.13 0.25 0.62 -0.75 4.76 4.75 3ek9A1 ASN 127 HB2 -0.09 -0.07 0.17 -0.04 2.88 2.85 3ek9A1 ASN 127 HB3 -0.07 0.17 -0.08 -0.04 2.79 2.76 3ek9A1 ASN 127 HD21 -0.04 0.09 -0.05 -0.04 7.03 6.98 3ek9A1 ASN 127 HD22 -0.05 0.08 -0.10 -0.04 7.74 7.63 3ek9A1 SER 128 H -0.15 0.21 0.13 -0.55 8.46 8.11 3ek9A1 SER 128 HA -0.54 0.25 0.83 -0.75 4.49 4.27 3ek9A1 SER 128 HB2 -0.07 0.07 0.17 -0.04 3.95 4.08 3ek9A1 SER 128 HB3 -0.18 0.05 0.05 -0.04 3.93 3.81 3ek9A1 GLU 129 H -0.17 0.00 -0.29 -0.55 8.60 7.59 3ek9A1 GLU 129 HA 0.01 0.25 0.80 -0.75 4.29 4.59 3ek9A1 GLU 129 HB2 -0.02 0.03 -0.07 -0.04 2.09 1.98 3ek9A1 GLU 129 HB3 0.05 -0.11 0.05 -0.04 1.99 1.94 3ek9A1 GLU 129 HG2 -0.03 -0.12 -0.21 -0.04 2.34 1.94 3ek9A1 GLU 129 HG3 0.00 0.11 -0.17 -0.04 2.34 2.24 3ek9A1 SER 130 H -0.60 0.27 -0.22 -0.55 8.46 7.37 3ek9A1 SER 130 HA 0.31 0.19 0.78 -0.75 4.49 5.03 3ek9A1 SER 130 HB2 0.11 0.08 -0.08 -0.04 3.95 4.02 3ek9A1 SER 130 HB3 0.08 0.13 -0.13 -0.04 3.93 3.97 3ek9A1 TRP 131 H 0.48 0.67 0.24 -0.55 7.97 8.82 3ek9A1 TRP 131 HA -0.28 0.38 0.99 -0.75 4.62 4.97 3ek9A1 TRP 131 HB2 -0.25 -0.11 0.05 -0.04 3.23 2.88 3ek9A1 TRP 131 HB3 -1.35 0.05 -0.05 -0.04 3.23 1.83 3ek9A1 TRP 131 HD1 -1.63 0.02 -0.07 -0.04 7.22 5.50 3ek9A1 TRP 131 HE1 -0.81 0.06 -0.09 -0.04 10.20 9.32 3ek9A1 TRP 131 HE3 -0.03 0.08 -0.25 -0.04 7.59 7.35 3ek9A1 TRP 131 HZ2 -0.13 0.08 -0.09 -0.04 7.44 7.25 3ek9A1 TRP 131 HZ3 0.04 -0.08 -0.37 -0.04 7.13 6.68 3ek9A1 TRP 131 HH2 0.03 0.01 -0.11 -0.04 7.19 7.08 3ek9A1 GLY 132 H 0.31 0.64 0.25 -0.55 8.43 9.09 3ek9A1 GLY 132 HA2 0.45 0.17 0.76 -0.51 4.01 4.87 3ek9A1 GLY 132 HA3 0.40 0.08 0.01 -0.51 4.01 4.00 3ek9A1 TRP 133 H 0.47 0.77 0.29 -0.55 7.97 8.95 3ek9A1 TRP 133 HA -0.04 0.30 1.01 -0.75 4.62 5.14 3ek9A1 TRP 133 HB2 -0.61 -0.01 0.04 -0.04 3.23 2.61 3ek9A1 TRP 133 HB3 -0.45 -0.03 0.17 -0.04 3.23 2.88 3ek9A1 TRP 133 HD1 -0.14 0.20 -0.14 -0.04 7.22 7.10 3ek9A1 TRP 133 HE1 0.02 0.27 -0.01 -0.04 10.20 10.44 3ek9A1 TRP 133 HE3 -0.90 -0.02 -0.08 -0.04 7.59 6.54 3ek9A1 TRP 133 HZ2 -0.07 0.14 -0.04 -0.04 7.44 7.43 3ek9A1 TRP 133 HZ3 -0.02 -0.07 -0.10 -0.04 7.13 6.90 3ek9A1 TRP 133 HH2 -0.05 -0.02 -0.10 -0.04 7.19 6.98 3ek9A1 ASP 134 H 0.05 0.80 0.19 -0.55 8.40 8.90 3ek9A1 ASP 134 HA -0.02 0.21 0.77 -0.75 4.63 4.83 3ek9A1 ASP 134 HB2 0.17 0.13 0.06 -0.04 2.71 3.02 3ek9A1 ASP 134 HB3 -0.11 -0.31 0.33 -0.04 2.70 2.57 3ek9A1 ILE 135 H -0.41 0.54 0.28 -0.55 8.25 8.11 3ek9A1 ILE 135 HA -1.37 0.11 0.26 -0.75 4.18 2.42 3ek9A1 ILE 135 HB -0.58 0.02 0.12 -0.04 1.89 1.42 3ek9A1 ILE 135 HG12 -0.46 0.14 -0.01 -0.04 1.49 1.12 3ek9A1 ILE 135 HG13 -0.54 -0.02 -0.19 -0.04 1.21 0.41 3ek9A1 ILE 135 HG23 -0.54 0.02 -0.02 -0.04 0.93 0.35 3ek9A1 ILE 135 HD13 -0.51 0.00 -0.08 -0.04 0.88 0.26 3ek9A1 GLY 136 H -0.34 -0.09 -0.63 -0.55 8.43 6.82 3ek9A1 GLY 136 HA2 -0.27 0.22 0.85 -0.51 4.01 4.30 3ek9A1 GLY 136 HA3 -0.24 -0.02 0.23 -0.51 4.01 3.47 3ek9A1 ARG 137 H -0.16 -0.04 0.06 -0.55 8.46 7.76 3ek9A1 ARG 137 HA -0.09 0.30 1.02 -0.75 4.34 4.81 3ek9A1 ARG 137 HB2 -0.03 0.05 0.08 -0.04 1.90 1.96 3ek9A1 ARG 137 HB3 -0.06 0.02 0.05 -0.04 1.80 1.76 3ek9A1 ARG 137 HG2 -0.08 -0.13 0.08 -0.04 1.67 1.49 3ek9A1 ARG 137 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 3ek9A1 ARG 137 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 3ek9A1 ARG 137 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.11 3ek9A1 GLY 138 H -0.23 0.45 0.17 -0.55 8.43 8.28 3ek9A1 GLY 138 HA2 0.11 0.07 0.33 -0.51 4.01 4.01 3ek9A1 GLY 138 HA3 0.15 0.08 0.34 -0.51 4.01 4.08 3ek9A1 LYS 139 H -0.06 -0.10 0.04 -0.55 8.42 7.74 3ek9A1 LYS 139 HA -0.02 0.44 0.88 -0.75 4.32 4.88 3ek9A1 LYS 139 HB2 -0.27 -0.20 0.00 -0.04 1.87 1.36 3ek9A1 LYS 139 HB3 -0.38 0.09 -0.12 -0.04 1.79 1.34 3ek9A1 LYS 139 HG2 -0.00 0.20 -0.12 -0.04 1.46 1.50 3ek9A1 LYS 139 HG3 -0.01 0.05 -0.26 -0.04 1.46 1.21 3ek9A1 LYS 139 HD2 0.05 -0.15 -0.09 -0.04 1.69 1.47 3ek9A1 LYS 139 HD3 0.16 -0.02 -0.06 -0.04 1.68 1.72 3ek9A1 LYS 139 HE2 0.02 0.05 -0.07 -0.04 2.99 2.96 3ek9A1 LYS 139 HE3 0.05 -0.08 -0.03 -0.04 2.99 2.88 3ek9A1 LEU 140 H -0.10 0.57 0.16 -0.55 8.37 8.46 3ek9A1 LEU 140 HA 0.05 0.17 0.95 -0.75 4.35 4.77 3ek9A1 LEU 140 HB2 -0.11 0.00 0.14 -0.04 1.64 1.62 3ek9A1 LEU 140 HB3 -0.37 -0.03 -0.03 -0.04 1.64 1.17 3ek9A1 LEU 140 HG -0.13 0.12 -0.29 -0.04 1.64 1.30 3ek9A1 LEU 140 HD13 -0.55 0.00 -0.03 -0.04 0.93 0.32 3ek9A1 LEU 140 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 3ek9A1 TYR 141 H 0.35 0.64 0.26 -0.55 8.29 8.98 3ek9A1 TYR 141 HA 0.19 0.22 0.98 -0.75 4.56 5.20 3ek9A1 TYR 141 HB2 0.18 -0.01 0.15 -0.04 3.06 3.34 3ek9A1 TYR 141 HB3 0.10 -0.02 -0.18 -0.04 2.98 2.84 3ek9A1 TYR 141 HD2 0.14 0.05 -0.19 -0.04 7.15 7.11 3ek9A1 TYR 141 HE2 0.09 -0.02 -0.13 -0.04 6.85 6.75 3ek9A1 HIS 142 H 0.28 0.38 0.06 -0.55 8.41 8.58 3ek9A1 HIS 142 HA -0.26 0.12 0.54 -0.75 4.63 4.27 3ek9A1 HIS 142 HB2 -0.34 0.01 0.12 -0.04 3.26 3.01 3ek9A1 HIS 142 HB3 0.16 -0.01 0.06 -0.04 3.20 3.36 3ek9A1 HIS 142 HD2 0.09 -0.02 -0.06 -0.04 6.97 6.94 3ek9A1 HIS 142 HE1 -0.96 0.04 -0.05 -0.04 7.75 6.74 3ek9A1 GLN 143 H -0.46 0.54 0.12 -0.55 8.47 8.13 3ek9A1 GLN 143 HA -0.23 -0.15 -0.02 -0.75 4.36 3.20 3ek9A1 GLN 143 HB2 -0.24 0.18 0.04 -0.04 2.15 2.09 3ek9A1 GLN 143 HB3 -0.17 -0.02 0.11 -0.04 2.02 1.89 3ek9A1 GLN 143 HG2 -0.37 -0.15 -0.24 -0.04 2.40 1.60 3ek9A1 GLN 143 HG3 -1.15 0.02 -0.18 -0.04 2.39 1.04 3ek9A1 GLN 143 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 3ek9A1 GLN 143 HE22 -0.13 0.10 -0.07 -0.04 7.69 7.55 3ek9A1 SER 144 H -0.03 0.25 -0.07 -0.55 8.46 8.06 3ek9A1 SER 144 HA 0.06 0.23 -0.04 -0.75 4.49 3.99 3ek9A1 SER 144 HB2 0.09 0.03 -0.18 -0.04 3.95 3.85 3ek9A1 SER 144 HB3 0.07 -0.04 -0.21 -0.04 3.93 3.70 3ek9A1 LYS 145 H -0.04 0.12 -0.15 -0.55 8.42 7.81 3ek9A1 LYS 145 HA -0.01 0.08 0.33 -0.75 4.32 3.97 3ek9A1 ALA 149 HA 0.07 0.07 0.33 -0.75 4.34 4.06 3ek9A1 ALA 149 HB3 0.05 -0.06 0.02 -0.04 1.41 1.38 3ek9A1 PRO 150 HA 0.01 0.01 0.62 -0.51 4.44 4.56 3ek9A1 PRO 150 HB2 -0.04 0.10 0.00 -0.04 2.28 2.30 3ek9A1 PRO 150 HB3 -0.00 -0.03 0.16 -0.04 2.02 2.10 3ek9A1 PRO 150 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3ek9A1 PRO 150 HG3 0.02 -0.00 0.11 -0.04 2.03 2.12 3ek9A1 PRO 150 HD2 0.01 0.14 0.30 -0.04 3.68 4.08 3ek9A1 PRO 150 HD3 0.06 0.16 0.24 -0.04 3.65 4.07 3ek9A1 GLN 151 H 0.01 0.02 0.20 -0.55 8.47 8.15 3ek9A1 GLN 151 HA 0.05 0.33 0.86 -0.75 4.36 4.84 3ek9A1 GLN 151 HB2 0.01 -0.13 0.08 -0.04 2.15 2.07 3ek9A1 GLN 151 HB3 0.03 0.13 0.04 -0.04 2.02 2.17 3ek9A1 GLN 151 HG2 0.01 -0.08 0.07 -0.04 2.40 2.36 3ek9A1 GLN 151 HG3 0.01 -0.02 0.04 -0.04 2.39 2.37 3ek9A1 GLN 151 HE21 0.02 0.15 -0.09 -0.04 6.97 7.01 3ek9A1 GLN 151 HE22 0.03 -0.04 0.06 -0.04 7.69 7.70 3ek9A1 TYR 152 H 0.16 0.67 0.21 -0.55 8.29 8.79 3ek9A1 TYR 152 HA -0.17 -0.12 0.29 -0.75 4.56 3.79 3ek9A1 TYR 152 HB2 -0.29 0.10 -0.16 -0.04 3.06 2.67 3ek9A1 TYR 152 HB3 -0.30 -0.01 -0.13 -0.04 2.98 2.50 3ek9A1 TYR 152 HD2 -1.19 0.02 -0.13 -0.04 7.15 5.80 3ek9A1 TYR 152 HE2 -1.04 0.01 -0.34 -0.04 6.85 5.43 3ek9A1 PRO 153 HA -0.86 0.06 0.34 -0.51 4.44 3.46 3ek9A1 PRO 153 HB2 -0.25 0.09 -0.06 -0.04 2.28 2.02 3ek9A1 PRO 153 HB3 -0.58 0.01 0.10 -0.04 2.02 1.51 3ek9A1 PRO 153 HG2 -0.11 0.07 0.02 -0.04 2.03 1.98 3ek9A1 PRO 153 HG3 -0.16 -0.01 0.06 -0.04 2.03 1.87 3ek9A1 PRO 153 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 3ek9A1 PRO 153 HD3 -0.06 0.04 0.24 -0.04 3.65 3.82 3ek9A1 ALA 154 H -0.24 0.10 0.04 -0.55 8.40 7.75 3ek9A1 ALA 154 HA -0.04 0.17 0.06 -0.75 4.34 3.77 3ek9A1 ALA 154 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3ek9A1 GLY 158 HA2 -0.01 -0.01 0.11 -0.51 4.01 3.60 3ek9A1 GLY 158 HA3 -0.01 -0.07 0.21 -0.51 4.01 3.63 3ek9A1 GLU 159 H -0.01 0.23 0.15 -0.55 8.60 8.42 3ek9A1 GLU 159 HA -0.01 0.12 0.99 -0.75 4.29 4.64 3ek9A1 GLU 159 HB2 -0.01 0.02 0.10 -0.04 2.09 2.16 3ek9A1 GLU 159 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.95 3ek9A1 GLN 160 H -0.01 0.09 0.06 -0.55 8.47 8.07 3ek9A1 GLN 160 HA -0.02 0.08 0.51 -0.75 4.36 4.18 3ek9A1 GLN 160 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.12 3ek9A1 GLN 160 HB3 -0.02 -0.05 0.05 -0.04 2.02 1.95 3ek9A1 GLN 160 HG2 -0.04 0.28 -0.21 -0.04 2.40 2.40 3ek9A1 GLN 160 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.32 3ek9A1 GLN 160 HE21 -0.05 -0.08 -0.00 -0.04 6.97 6.80 3ek9A1 GLN 160 HE22 -0.05 0.16 0.00 -0.04 7.69 7.75 3ek9A1 LEU 161 H -0.02 0.15 0.13 -0.55 8.37 8.08 3ek9A1 LEU 161 HA 0.00 0.02 0.49 -0.75 4.35 4.11 3ek9A1 LEU 161 HB2 0.03 0.08 0.05 -0.04 1.64 1.76 3ek9A1 LEU 161 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 3ek9A1 LEU 161 HG -0.07 -0.05 -0.46 -0.04 1.64 1.02 3ek9A1 LEU 161 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 3ek9A1 LEU 161 HD23 -0.12 0.02 -0.20 -0.04 0.89 0.55 3ek9A1 VAL 162 H -0.01 0.20 0.14 -0.55 8.24 8.02 3ek9A1 VAL 162 HA -0.06 0.16 0.74 -0.75 4.13 4.22 3ek9A1 VAL 162 HB -0.01 -0.02 0.13 -0.04 2.12 2.18 3ek9A1 VAL 162 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.71 3ek9A1 VAL 162 HG23 -0.03 0.04 -0.19 -0.04 0.95 0.73 3ek9A1 VAL 163 H -0.12 0.26 0.04 -0.55 8.24 7.87 3ek9A1 VAL 163 HA -0.02 0.13 0.85 -0.75 4.13 4.35 3ek9A1 VAL 163 HB -0.25 0.10 0.20 -0.04 2.12 2.13 3ek9A1 VAL 163 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 3ek9A1 VAL 163 HG23 -0.44 -0.04 -0.07 -0.04 0.95 0.36 3ek9A1 PRO 164 HA 0.00 0.03 0.38 -0.51 4.44 4.34 3ek9A1 PRO 164 HB2 0.05 0.03 0.06 -0.04 2.28 2.39 3ek9A1 PRO 164 HB3 0.03 -0.02 0.18 -0.04 2.02 2.17 3ek9A1 PRO 164 HG2 0.05 -0.13 0.17 -0.04 2.03 2.08 3ek9A1 PRO 164 HG3 0.03 0.09 0.09 -0.04 2.03 2.19 3ek9A1 PRO 164 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 3ek9A1 PRO 164 HD3 0.04 0.39 0.37 -0.04 3.65 4.40 3ek9A1 GLU 165 H 0.04 0.08 0.18 -0.55 8.60 8.35 3ek9A1 GLU 165 HA 0.07 0.17 0.33 -0.75 4.29 4.11 3ek9A1 GLU 165 HB2 0.06 -0.05 0.16 -0.04 2.09 2.21 3ek9A1 GLU 165 HB3 0.06 -0.00 0.13 -0.04 1.99 2.14 3ek9A1 GLU 165 HG2 0.11 0.03 -0.25 -0.04 2.34 2.19 3ek9A1 GLU 165 HG3 0.13 -0.05 -0.17 -0.04 2.34 2.21 3ek9A1 ARG 166 H 0.08 0.00 -0.29 -0.55 8.46 7.70 3ek9A1 ARG 166 HA 0.14 0.33 0.98 -0.75 4.34 5.04 3ek9A1 ARG 166 HB2 0.08 -0.10 0.11 -0.04 1.90 1.94 3ek9A1 ARG 166 HB3 0.09 0.05 -0.07 -0.04 1.80 1.83 3ek9A1 ARG 166 HG2 0.10 0.07 -0.10 -0.04 1.67 1.71 3ek9A1 ARG 166 HG3 0.09 -0.11 -0.14 -0.04 1.67 1.46 3ek9A1 ARG 166 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 3ek9A1 ARG 166 HD3 0.07 0.03 -0.06 -0.04 3.22 3.22 3ek9A1 LEU 167 H 0.19 0.67 0.41 -0.55 8.37 9.10 3ek9A1 LEU 167 HA 0.16 0.20 1.18 -0.75 4.35 5.13 3ek9A1 LEU 167 HB2 0.32 -0.01 0.11 -0.04 1.64 2.02 3ek9A1 LEU 167 HB3 0.19 0.05 -0.05 -0.04 1.64 1.79 3ek9A1 LEU 167 HG 0.30 -0.09 0.02 -0.04 1.64 1.83 3ek9A1 LEU 167 HD13 0.43 -0.00 -0.09 -0.04 0.93 1.23 3ek9A1 LEU 167 HD23 0.19 0.03 -0.06 -0.04 0.89 1.00 3ek9A1 LEU 168 H 0.15 0.81 0.43 -0.55 8.37 9.21 3ek9A1 LEU 168 HA 0.02 0.23 1.17 -0.75 4.35 5.02 3ek9A1 LEU 168 HB2 0.04 -0.01 0.00 -0.04 1.64 1.63 3ek9A1 LEU 168 HB3 0.05 -0.10 0.12 -0.04 1.64 1.67 3ek9A1 LEU 168 HG -0.12 0.07 -0.30 -0.04 1.64 1.25 3ek9A1 LEU 168 HD13 -0.04 0.02 -0.22 -0.04 0.93 0.64 3ek9A1 LEU 168 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.60 3ek9A1 VAL 169 H -0.30 0.78 0.39 -0.55 8.24 8.56 3ek9A1 VAL 169 HA -0.38 0.21 1.05 -0.75 4.13 4.25 3ek9A1 VAL 169 HB -1.84 -0.03 0.20 -0.04 2.12 0.41 3ek9A1 VAL 169 HG13 -0.63 0.01 -0.10 -0.04 0.97 0.21 3ek9A1 VAL 169 HG23 0.25 0.01 -0.07 -0.04 0.95 1.10 3ek9A1 VAL 170 H -0.47 0.79 0.29 -0.55 8.24 8.31 3ek9A1 VAL 170 HA -0.32 0.28 1.13 -0.75 4.13 4.47 3ek9A1 VAL 170 HB -0.01 -0.10 -0.02 -0.04 2.12 1.94 3ek9A1 VAL 170 HG13 -0.20 -0.02 -0.23 -0.04 0.97 0.48 3ek9A1 VAL 170 HG23 -0.11 0.02 -0.33 -0.04 0.95 0.50 3ek9A1 LEU 171 H -0.19 1.02 0.38 -0.55 8.37 9.03 3ek9A1 LEU 171 HA -0.09 0.21 1.00 -0.75 4.35 4.72 3ek9A1 LEU 171 HB2 0.11 0.01 -0.03 -0.04 1.64 1.69 3ek9A1 LEU 171 HB3 0.22 -0.02 0.19 -0.04 1.64 1.99 3ek9A1 LEU 171 HG 0.11 -0.07 -0.28 -0.04 1.64 1.35 3ek9A1 LEU 171 HD13 0.01 0.03 -0.16 -0.04 0.93 0.77 3ek9A1 LEU 171 HD23 0.38 0.01 -0.12 -0.04 0.89 1.12 3ek9A1 ASP 172 H -0.05 0.84 0.26 -0.55 8.40 8.90 3ek9A1 ASP 172 HA -0.03 0.16 1.07 -0.75 4.63 5.07 3ek9A1 ASP 172 HB2 -0.07 0.08 -0.00 -0.04 2.71 2.67 3ek9A1 ASP 172 HB3 -0.04 0.01 0.20 -0.04 2.70 2.84 3ek9A1 MET 173 H 0.04 0.84 0.13 -0.55 8.47 8.94 3ek9A1 MET 173 HA -0.00 0.09 0.40 -0.75 4.52 4.24 3ek9A1 MET 173 HB2 0.10 0.03 -0.33 -0.04 2.15 1.91 3ek9A1 MET 173 HB3 0.04 0.09 -0.31 -0.04 2.03 1.81 3ek9A1 MET 173 HG2 0.15 0.02 -0.29 -0.04 2.63 2.46 3ek9A1 MET 173 HG3 0.12 -0.01 -0.45 -0.04 2.56 2.17 3ek9A1 MET 173 HE3 -0.03 0.01 -0.07 -0.04 2.10 1.97 3ek9A1 GLU 174 H -0.01 0.09 -0.19 -0.55 8.60 7.94 3ek9A1 GLU 174 HA -0.00 0.18 0.69 -0.75 4.29 4.40 3ek9A1 GLU 174 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.03 3ek9A1 GLU 174 HB3 -0.01 0.07 0.05 -0.04 1.99 2.06 3ek9A1 GLU 174 HG2 -0.02 -0.09 -0.01 -0.04 2.34 2.18 3ek9A1 GLU 174 HG3 -0.02 0.06 0.02 -0.04 2.34 2.35 3ek9A1 GLU 175 H -0.02 -0.03 -0.26 -0.55 8.60 7.74 3ek9A1 GLU 175 HA -0.01 0.20 0.61 -0.75 4.29 4.34 3ek9A1 GLU 175 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.01 3ek9A1 GLU 175 HB3 -0.01 0.06 -0.04 -0.04 1.99 1.96 3ek9A1 GLU 175 HG2 -0.02 -0.08 -0.12 -0.04 2.34 2.08 3ek9A1 GLU 175 HG3 -0.01 0.00 -0.02 -0.04 2.34 2.27 3ek9A1 GLY 176 H -0.02 0.39 0.01 -0.55 8.43 8.27 3ek9A1 GLY 176 HA2 -0.06 0.06 0.17 -0.51 4.01 3.67 3ek9A1 GLY 176 HA3 -0.03 -0.07 0.56 -0.51 4.01 3.95 3ek9A1 THR 177 H -0.04 0.36 0.21 -0.55 8.28 8.26 3ek9A1 THR 177 HA -0.05 0.43 1.01 -0.75 4.39 5.03 3ek9A1 THR 177 HB -0.01 0.10 0.09 -0.04 4.32 4.46 3ek9A1 THR 177 HG23 0.00 -0.02 -0.36 -0.04 1.22 0.80 3ek9A1 LEU 178 H -0.03 0.52 0.31 -0.55 8.37 8.63 3ek9A1 LEU 178 HA -0.15 0.28 1.00 -0.75 4.35 4.73 3ek9A1 LEU 178 HB2 -0.11 -0.00 -0.09 -0.04 1.64 1.40 3ek9A1 LEU 178 HB3 0.11 -0.05 0.13 -0.04 1.64 1.78 3ek9A1 LEU 178 HG -0.26 0.02 -0.24 -0.04 1.64 1.12 3ek9A1 LEU 178 HD13 -0.19 0.02 -0.12 -0.04 0.93 0.60 3ek9A1 LEU 178 HD23 0.30 -0.01 -0.11 -0.04 0.89 1.03 3ek9A1 GLY 179 H -0.27 0.70 0.38 -0.55 8.43 8.69 3ek9A1 GLY 179 HA2 -0.30 0.12 0.92 -0.51 4.01 4.24 3ek9A1 GLY 179 HA3 -0.09 0.02 0.23 -0.51 4.01 3.67 3ek9A1 TYR 180 H -0.17 0.31 0.28 -0.55 8.29 8.16 3ek9A1 TYR 180 HA 0.01 0.43 1.12 -0.75 4.56 5.36 3ek9A1 TYR 180 HB2 -0.32 -0.00 -0.03 -0.04 3.06 2.67 3ek9A1 TYR 180 HB3 0.17 0.01 0.06 -0.04 2.98 3.17 3ek9A1 TYR 180 HD2 -0.21 0.00 -0.12 -0.04 7.15 6.78 3ek9A1 TYR 180 HE2 0.06 -0.01 -0.17 -0.04 6.85 6.69 3ek9A1 SER 181 H 0.23 0.42 0.33 -0.55 8.46 8.90 3ek9A1 SER 181 HA 0.11 0.37 1.05 -0.75 4.49 5.27 3ek9A1 SER 181 HB2 0.22 -0.02 -0.27 -0.04 3.95 3.84 3ek9A1 SER 181 HB3 0.11 -0.07 0.07 -0.04 3.93 4.00 3ek9A1 ILE 182 H 0.09 0.66 0.35 -0.55 8.25 8.80 3ek9A1 ILE 182 HA 0.12 0.16 0.97 -0.75 4.18 4.67 3ek9A1 ILE 182 HB 0.11 0.05 0.18 -0.04 1.89 2.18 3ek9A1 ILE 182 HG12 0.12 -0.03 0.07 -0.04 1.49 1.62 3ek9A1 ILE 182 HG13 0.08 -0.01 0.04 -0.04 1.21 1.27 3ek9A1 ILE 182 HG23 0.27 -0.00 -0.12 -0.04 0.93 1.04 3ek9A1 ILE 182 HD13 0.14 0.05 0.03 -0.04 0.88 1.05 3ek9A1 GLY 183 H 0.07 0.22 0.21 -0.55 8.43 8.38 3ek9A1 GLY 183 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 3ek9A1 GLY 183 HA3 0.04 0.10 0.42 -0.51 4.01 4.06 3ek9A1 GLY 184 H 0.05 0.01 -0.39 -0.55 8.43 7.56 3ek9A1 GLY 184 HA2 0.04 -0.01 0.18 -0.51 4.01 3.71 3ek9A1 GLY 184 HA3 0.03 0.14 0.50 -0.51 4.01 4.17 3ek9A1 THR 185 H 0.07 0.19 -0.27 -0.55 8.28 7.71 3ek9A1 THR 185 HA 0.07 0.13 0.89 -0.75 4.39 4.72 3ek9A1 THR 185 HB 0.04 0.26 0.16 -0.04 4.32 4.74 3ek9A1 THR 185 HG23 0.03 -0.07 -0.18 -0.04 1.22 0.96 3ek9A1 TYR 186 H 0.19 0.31 0.19 -0.55 8.29 8.43 3ek9A1 TYR 186 HA -0.00 0.11 0.82 -0.75 4.56 4.73 3ek9A1 TYR 186 HB2 0.01 -0.01 0.08 -0.04 3.06 3.09 3ek9A1 TYR 186 HB3 0.05 0.28 0.12 -0.04 2.98 3.40 3ek9A1 TYR 186 HD2 0.03 0.07 -0.39 -0.04 7.15 6.81 3ek9A1 TYR 186 HE2 -0.05 0.05 -0.21 -0.04 6.85 6.60 3ek9A1 LEU 187 H -0.46 0.74 0.46 -0.55 8.37 8.57 3ek9A1 LEU 187 HA -0.38 0.09 0.50 -0.75 4.35 3.80 3ek9A1 LEU 187 HB2 -0.48 0.02 0.10 -0.04 1.64 1.24 3ek9A1 LEU 187 HB3 -1.00 -0.03 0.11 -0.04 1.64 0.68 3ek9A1 LEU 187 HG -0.15 -0.02 -0.04 -0.04 1.64 1.39 3ek9A1 LEU 187 HD13 -0.41 -0.00 -0.05 -0.04 0.93 0.43 3ek9A1 LEU 187 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.56 3ek9A1 GLY 188 H -1.73 -0.05 -0.20 -0.55 8.43 5.91 3ek9A1 GLY 188 HA2 -0.42 0.02 0.16 -0.51 4.01 3.26 3ek9A1 GLY 188 HA3 -0.87 0.21 0.51 -0.51 4.01 3.35 3ek9A1 PRO 189 HA -0.10 -0.01 0.28 -0.51 4.44 4.10 3ek9A1 PRO 189 HB2 -0.04 0.09 -0.15 -0.04 2.28 2.14 3ek9A1 PRO 189 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.92 3ek9A1 PRO 189 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 3ek9A1 PRO 189 HG3 0.06 0.00 0.03 -0.04 2.03 2.08 3ek9A1 PRO 189 HD2 -0.08 0.17 0.13 -0.04 3.68 3.85 3ek9A1 PRO 189 HD3 0.12 0.08 0.15 -0.04 3.65 3.96 3ek9A1 ALA 190 H -0.31 0.54 0.64 -0.55 8.40 8.72 3ek9A1 ALA 190 HA -0.81 0.11 0.69 -0.75 4.34 3.58 3ek9A1 ALA 190 HB3 -0.86 -0.01 0.05 -0.04 1.41 0.55 3ek9A1 PHE 191 H -0.04 0.31 0.27 -0.55 8.34 8.33 3ek9A1 PHE 191 HA -0.00 0.20 0.88 -0.75 4.62 4.94 3ek9A1 PHE 191 HB2 -0.11 -0.14 0.03 -0.04 3.15 2.90 3ek9A1 PHE 191 HB3 0.01 0.17 0.00 -0.04 3.06 3.20 3ek9A1 PHE 191 HD2 0.17 -0.02 -0.09 -0.04 7.28 7.30 3ek9A1 PHE 191 HE2 0.22 0.01 -0.30 -0.04 7.38 7.28 3ek9A1 PHE 191 HZ 0.18 -0.04 -0.14 -0.04 7.32 7.28 3ek9A1 ARG 192 H 0.14 0.15 0.11 -0.55 8.46 8.31 3ek9A1 ARG 192 HA 0.01 0.33 0.92 -0.75 4.34 4.84 3ek9A1 ARG 192 HB2 0.06 0.01 0.07 -0.04 1.90 2.00 3ek9A1 ARG 192 HB3 0.03 -0.08 0.23 -0.04 1.80 1.94 3ek9A1 ARG 192 HG2 0.02 0.03 -0.13 -0.04 1.67 1.55 3ek9A1 ARG 192 HG3 0.03 0.02 -0.15 -0.04 1.67 1.53 3ek9A1 ARG 192 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 3ek9A1 ARG 192 HD3 0.03 -0.00 -0.00 -0.04 3.22 3.20 3ek9A1 GLY 193 H 0.02 0.14 0.23 -0.55 8.43 8.27 3ek9A1 GLY 193 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 3ek9A1 GLY 193 HA3 0.08 0.08 0.41 -0.51 4.01 4.07 3ek9A1 LEU 194 H -0.07 0.25 -0.00 -0.55 8.37 8.00 3ek9A1 LEU 194 HA -0.23 0.23 0.63 -0.75 4.35 4.23 3ek9A1 LEU 194 HB2 -0.16 -0.18 -0.31 -0.04 1.64 0.95 3ek9A1 LEU 194 HB3 -0.29 -0.03 -0.15 -0.04 1.64 1.14 3ek9A1 LEU 194 HG -0.27 0.14 -0.59 -0.04 1.64 0.87 3ek9A1 LEU 194 HD13 -0.39 -0.03 -0.40 -0.04 0.93 0.07 3ek9A1 LEU 194 HD23 -1.19 0.02 -0.35 -0.04 0.89 -0.67 3ek9A1 LYS 195 H -0.03 0.00 -0.04 -0.55 8.42 7.79 3ek9A1 LYS 195 HA -0.02 0.09 0.37 -0.75 4.32 4.00 3ek9A1 LYS 195 HB2 0.00 -0.04 0.04 -0.04 1.87 1.83 3ek9A1 LYS 195 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 3ek9A1 LYS 195 HG2 -0.01 0.15 -0.17 -0.04 1.46 1.40 3ek9A1 LYS 195 HG3 -0.01 -0.06 -0.30 -0.04 1.46 1.05 3ek9A1 LYS 195 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 3ek9A1 LYS 195 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 3ek9A1 LYS 195 HE2 -0.00 0.27 0.11 -0.04 2.99 3.33 3ek9A1 LYS 195 HE3 -0.00 0.18 -0.12 -0.04 2.99 3.01 3ek9A1 GLY 196 H -0.00 0.20 0.23 -0.55 8.43 8.32 3ek9A1 GLY 196 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 3ek9A1 GLY 196 HA3 0.02 0.12 0.65 -0.51 4.01 4.29 3ek9A1 ARG 197 H -0.02 0.27 -0.07 -0.55 8.46 8.09 3ek9A1 ARG 197 HA 0.03 0.13 0.81 -0.75 4.34 4.55 3ek9A1 ARG 197 HB2 -0.09 0.04 -0.10 -0.04 1.90 1.71 3ek9A1 ARG 197 HB3 0.03 -0.12 -0.02 -0.04 1.80 1.66 3ek9A1 ARG 197 HG2 0.06 -0.02 -0.23 -0.04 1.67 1.44 3ek9A1 ARG 197 HG3 -0.03 0.20 -0.33 -0.04 1.67 1.47 3ek9A1 ARG 197 HD2 -0.34 -0.06 -0.10 -0.04 3.22 2.68 3ek9A1 ARG 197 HD3 0.20 -0.08 -0.08 -0.04 3.22 3.22 3ek9A1 THR 198 H 0.04 0.13 0.09 -0.55 8.28 7.99 3ek9A1 THR 198 HA -0.07 0.35 0.70 -0.75 4.39 4.62 3ek9A1 THR 198 HB 0.03 -0.07 0.11 -0.04 4.32 4.35 3ek9A1 THR 198 HG23 -0.20 -0.00 -0.34 -0.04 1.22 0.64 3ek9A1 LEU 199 H -0.14 0.64 0.14 -0.55 8.37 8.47 3ek9A1 LEU 199 HA 0.08 0.20 0.63 -0.75 4.35 4.50 3ek9A1 LEU 199 HB2 0.00 0.03 -0.01 -0.04 1.64 1.61 3ek9A1 LEU 199 HB3 0.04 -0.03 -0.16 -0.04 1.64 1.46 3ek9A1 LEU 199 HG -0.09 -0.10 -0.47 -0.04 1.64 0.95 3ek9A1 LEU 199 HD13 -0.32 0.02 -0.19 -0.04 0.93 0.39 3ek9A1 LEU 199 HD23 -0.11 0.02 -0.32 -0.04 0.89 0.44 3ek9A1 TYR 200 H 0.30 0.60 0.31 -0.55 8.29 8.94 3ek9A1 TYR 200 HA -0.33 0.27 0.93 -0.75 4.56 4.67 3ek9A1 TYR 200 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 3ek9A1 TYR 200 HB3 -0.11 0.07 0.07 -0.04 2.98 2.96 3ek9A1 TYR 200 HD2 -0.11 0.30 -0.17 -0.04 7.15 7.13 3ek9A1 TYR 200 HE2 -0.09 -0.02 -0.10 -0.04 6.85 6.60 3ek9A1 PRO 201 HA 0.19 0.15 0.74 -0.51 4.44 5.00 3ek9A1 PRO 201 HB2 -0.41 -0.01 0.03 -0.04 2.28 1.85 3ek9A1 PRO 201 HB3 -1.38 0.03 0.12 -0.04 2.02 0.75 3ek9A1 PRO 201 HG2 -0.77 0.13 0.15 -0.04 2.03 1.49 3ek9A1 PRO 201 HG3 -1.79 -0.00 0.11 -0.04 2.03 0.30 3ek9A1 PRO 201 HD2 -0.30 0.07 0.30 -0.04 3.68 3.72 3ek9A1 PRO 201 HD3 -0.55 0.22 0.32 -0.04 3.65 3.59 3ek9A1 SER 202 H 0.53 0.71 0.38 -0.55 8.46 9.53 3ek9A1 SER 202 HA 0.35 0.34 0.78 -0.75 4.49 5.21 3ek9A1 SER 202 HB2 0.23 0.06 -0.39 -0.04 3.95 3.82 3ek9A1 SER 202 HB3 0.27 -0.12 -0.34 -0.04 3.93 3.70 3ek9A1 VAL 203 H 0.02 0.39 0.31 -0.55 8.24 8.42 3ek9A1 VAL 203 HA 0.34 0.16 0.86 -0.75 4.13 4.75 3ek9A1 VAL 203 HB -0.09 -0.04 0.00 -0.04 2.12 1.95 3ek9A1 VAL 203 HG13 0.33 0.03 -0.15 -0.04 0.97 1.13 3ek9A1 VAL 203 HG23 0.61 -0.01 -0.14 -0.04 0.95 1.36 3ek9A1 SER 204 H 0.30 0.66 0.36 -0.55 8.46 9.23 3ek9A1 SER 204 HA 0.03 0.30 0.98 -0.75 4.49 5.05 3ek9A1 SER 204 HB2 0.04 0.04 -0.07 -0.04 3.95 3.93 3ek9A1 SER 204 HB3 0.12 -0.04 -0.07 -0.04 3.93 3.90 3ek9A1 ALA 205 H 0.09 0.67 0.42 -0.55 8.40 9.03 3ek9A1 ALA 205 HA 0.43 0.28 1.15 -0.75 4.34 5.44 3ek9A1 ALA 205 HB3 0.34 0.02 0.03 -0.04 1.41 1.76 3ek9A1 VAL 206 H 0.32 0.09 0.25 -0.55 8.24 8.36 3ek9A1 VAL 206 HA 0.21 0.32 1.20 -0.75 4.13 5.11 3ek9A1 VAL 206 HB 0.31 0.01 0.18 -0.04 2.12 2.58 3ek9A1 VAL 206 HG13 0.15 0.00 0.01 -0.04 0.97 1.10 3ek9A1 VAL 206 HG23 0.24 -0.01 0.00 -0.04 0.95 1.14 3ek9A1 TRP 207 H 0.42 0.07 0.13 -0.55 7.97 8.05 3ek9A1 TRP 207 HA 0.08 0.20 0.92 -0.75 4.62 5.07 3ek9A1 TRP 207 HB2 0.06 -0.16 -0.08 -0.04 3.23 3.00 3ek9A1 TRP 207 HB3 0.14 0.13 -0.24 -0.04 3.23 3.22 3ek9A1 TRP 207 HD1 0.00 -0.02 0.02 -0.04 7.22 7.18 3ek9A1 TRP 207 HE1 0.02 -0.03 0.02 -0.04 10.20 10.16 3ek9A1 TRP 207 HE3 0.13 0.03 -0.32 -0.04 7.59 7.39 3ek9A1 TRP 207 HZ2 0.02 -0.07 0.02 -0.04 7.44 7.37 3ek9A1 TRP 207 HZ3 0.07 0.01 -0.08 -0.04 7.13 7.09 3ek9A1 TRP 207 HH2 0.03 -0.07 -0.01 -0.04 7.19 7.11 3ek9A1 GLY 208 H -1.36 0.16 0.11 -0.55 8.43 6.79 3ek9A1 GLY 208 HA2 -0.27 0.18 0.71 -0.51 4.01 4.11 3ek9A1 GLY 208 HA3 -0.39 0.15 -0.03 -0.51 4.01 3.23 3ek9A1 GLN 209 H -0.27 0.79 0.29 -0.55 8.47 8.73 3ek9A1 GLN 209 HA -0.18 0.01 0.34 -0.75 4.36 3.78 3ek9A1 GLN 209 HB2 -0.76 0.52 0.83 -0.04 2.15 2.71 3ek9A1 GLN 209 HB3 -0.19 -0.06 0.23 -0.04 2.02 1.96 3ek9A1 CYS 210 H -0.10 0.14 0.31 -0.55 8.50 8.29 3ek9A1 CYS 210 HA 0.11 0.23 1.01 -0.75 4.58 5.17 3ek9A1 CYS 210 HB2 -0.04 0.01 0.06 -0.04 2.97 2.95 3ek9A1 CYS 210 HB3 0.29 0.14 -0.03 -0.04 2.97 3.32 3ek9A1 GLN 211 H -0.07 0.24 0.13 -0.55 8.47 8.23 3ek9A1 GLN 211 HA -0.23 0.28 0.91 -0.75 4.36 4.57 3ek9A1 GLN 211 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.16 3ek9A1 GLN 211 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.93 3ek9A1 GLN 211 HG2 -0.04 -0.03 -0.06 -0.04 2.40 2.24 3ek9A1 GLN 211 HG3 -0.05 0.15 -0.31 -0.04 2.39 2.14 3ek9A1 GLN 211 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 3ek9A1 GLN 211 HE22 -0.01 0.01 -0.11 -0.04 7.69 7.54 3ek9A1 VAL 212 H -0.65 0.52 0.25 -0.55 8.24 7.80 3ek9A1 VAL 212 HA -0.34 0.35 1.10 -0.75 4.13 4.49 3ek9A1 VAL 212 HB -2.12 -0.02 0.12 -0.04 2.12 0.06 3ek9A1 VAL 212 HG13 -0.27 0.00 -0.19 -0.04 0.97 0.47 3ek9A1 VAL 212 HG23 -1.73 -0.03 -0.18 -0.04 0.95 -1.03 3ek9A1 ARG 213 H 0.05 0.61 0.40 -0.55 8.46 8.97 3ek9A1 ARG 213 HA 0.21 0.23 1.01 -0.75 4.34 5.04 3ek9A1 ARG 213 HB2 0.09 -0.08 0.14 -0.04 1.90 2.00 3ek9A1 ARG 213 HB3 0.08 0.11 0.06 -0.04 1.80 2.01 3ek9A1 ARG 213 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.56 3ek9A1 ARG 213 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.51 3ek9A1 ARG 213 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3ek9A1 ARG 213 HD3 0.05 0.05 -0.06 -0.04 3.22 3.22 3ek9A1 ILE 214 H -0.02 0.63 0.33 -0.55 8.25 8.64 3ek9A1 ILE 214 HA 0.10 0.30 1.06 -0.75 4.18 4.88 3ek9A1 ILE 214 HB -0.90 -0.02 -0.08 -0.04 1.89 0.84 3ek9A1 ILE 214 HG12 -0.33 -0.01 -0.22 -0.04 1.49 0.89 3ek9A1 ILE 214 HG13 -0.03 -0.03 -0.11 -0.04 1.21 0.99 3ek9A1 ILE 214 HG23 -0.98 -0.01 0.10 -0.04 0.93 -0.01 3ek9A1 ILE 214 HD13 -1.03 -0.00 -0.06 -0.04 0.88 -0.26 3ek9A1 ARG 215 H 0.14 0.74 0.26 -0.55 8.46 9.05 3ek9A1 ARG 215 HA 0.06 0.16 0.92 -0.75 4.34 4.73 3ek9A1 ARG 215 HB2 0.08 -0.01 -0.01 -0.04 1.90 1.92 3ek9A1 ARG 215 HB3 0.09 -0.10 0.21 -0.04 1.80 1.95 3ek9A1 ARG 215 HG2 0.06 0.06 0.04 -0.04 1.67 1.78 3ek9A1 ARG 215 HG3 0.06 -0.04 -0.02 -0.04 1.67 1.62 3ek9A1 ARG 215 HD2 0.05 -0.06 -0.03 -0.04 3.22 3.14 3ek9A1 ARG 215 HD3 0.04 0.02 -0.11 -0.04 3.22 3.14 3ek9A1 TYR 216 H 0.17 0.21 0.06 -0.55 8.29 8.17 3ek9A1 TYR 216 HA 0.16 0.02 0.68 -0.75 4.56 4.67 3ek9A1 TYR 216 HB2 -0.03 0.11 0.10 -0.04 3.06 3.21 3ek9A1 TYR 216 HB3 -0.00 -0.03 0.11 -0.04 2.98 3.02 3ek9A1 TYR 216 HD2 -0.05 -0.00 -0.09 -0.04 7.15 6.97 3ek9A1 TYR 216 HE2 -0.26 -0.04 -0.06 -0.04 6.85 6.45 3ek9A1 MET 217 H -0.38 0.63 0.53 -0.55 8.47 8.70 3ek9A1 MET 217 HA -0.11 0.16 0.66 -0.75 4.52 4.47 3ek9A1 MET 217 HB2 -0.17 0.00 -0.01 -0.04 2.15 1.94 3ek9A1 MET 217 HB3 -0.12 0.05 0.01 -0.04 2.03 1.93 3ek9A1 MET 217 HG2 -0.00 -0.04 -0.06 -0.04 2.63 2.49 3ek9A1 MET 217 HG3 -0.04 -0.06 -0.10 -0.04 2.56 2.32 3ek9A1 MET 217 HE3 -0.02 0.00 0.03 -0.04 2.10 2.07 3ek9A1 GLY 218 H -1.23 0.10 0.24 -0.55 8.43 6.99 3ek9A1 GLY 218 HA2 -0.39 -0.03 0.19 -0.51 4.01 3.27 3ek9A1 GLY 218 HA3 -0.25 0.32 0.95 -0.51 4.01 4.52 3ek9A1 GLU 219 H -0.10 0.19 0.10 -0.55 8.60 8.24 3ek9A1 GLU 219 HA -0.38 0.51 0.88 -0.75 4.29 4.55 3ek9A1 GLU 219 HB2 -0.13 -0.03 0.11 -0.04 2.09 2.01 3ek9A1 GLU 219 HB3 0.07 0.05 -0.03 -0.04 1.99 2.03 3ek9A1 GLU 219 HG2 -0.00 -0.00 0.14 -0.04 2.34 2.43 3ek9A1 GLU 219 HG3 0.04 -0.00 0.05 -0.04 2.34 2.39