============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 3 1.040 62.258 5.301 17.755 -99.200 -91.000 TRP6 3 1.020 62.905 6.881 19.396 -99.200 -91.000 TYR 17 0.840 55.823 1.424 2.668 -99.200 -91.000 TYR 18 0.840 63.170 5.674 0.300 -99.200 -91.000 TRP 28 1.040 66.052 1.952 3.099 -99.200 -91.000 TRP6 28 1.020 68.384 1.789 3.471 -99.200 -91.000 TYR 34 0.840 48.711 -0.927 9.150 -99.200 -91.000 TYR 37 0.840 50.822 2.458 3.277 -99.200 -91.000 PHE 49 1.000 59.978 4.865 13.330 -99.200 -91.000 HIS 56 0.900 68.655 4.869 10.694 -99.200 -91.000 TYR 57 0.840 68.035 -3.150 6.565 -99.200 -91.000 HIS 64 0.900 47.414 4.727 12.260 -99.200 -91.000 TYR 83 0.840 40.124 27.587 -1.519 -99.200 -91.000 TYR 91 0.840 47.117 25.329 21.995 -99.200 -91.000 TRP 95 1.040 56.704 19.533 11.691 -99.200 -91.000 TRP6 95 1.020 54.637 18.703 12.465 -99.200 -91.000 TYR 100 0.840 55.238 16.735 1.821 -99.200 -91.000 TYR 104 0.840 47.226 17.531 17.011 -99.200 -91.000 PHE 105 1.000 42.849 20.864 11.396 -99.200 -91.000 TRP 109 1.040 36.389 17.913 14.336 -99.200 -91.000 TRP6 109 1.020 37.186 17.763 12.124 -99.200 -91.000 HIS 115 0.900 34.741 20.064 9.737 -99.200 -91.000 PHE 116 1.000 37.866 22.121 -0.237 -99.200 -91.000 TYR 129 0.840 59.043 32.696 -0.789 -99.200 -91.000 PHE 133 1.000 44.838 24.925 8.227 -99.200 -91.000 HIS 135 0.900 37.685 24.075 9.852 -99.200 -91.000 TYR 138 0.840 31.928 22.788 2.865 -99.200 -91.000 TYR 143 0.840 26.100 17.417 17.042 -99.200 -91.000 PHE 152 1.000 47.641 22.241 3.543 -99.200 -91.000 TYR 171 0.840 46.670 30.197 13.157 -99.200 -91.000 TRP 172 1.040 41.291 34.379 9.385 -99.200 -91.000 TRP6 172 1.020 42.107 33.575 7.317 -99.200 -91.000 TYR 180 0.840 51.244 30.027 15.225 -99.200 -91.000 TYR 184 0.840 60.116 26.600 1.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k0yA1 ASP 34 HA -0.21 -0.04 0.22 -0.75 4.63 3.85 3k0yA1 ASP 34 HB2 -0.18 0.00 0.07 -0.04 2.71 2.56 3k0yA1 ASP 34 HB3 -0.23 -0.10 0.10 -0.04 2.70 2.42 3k0yA1 ILE 35 H -0.44 0.11 0.11 -0.55 8.25 7.48 3k0yA1 ILE 35 HA -0.33 0.18 0.75 -0.75 4.18 4.02 3k0yA1 ILE 35 HB -0.27 -0.02 0.14 -0.04 1.89 1.70 3k0yA1 ILE 35 HG12 -0.12 -0.02 -0.03 -0.04 1.49 1.27 3k0yA1 ILE 35 HG13 -0.13 0.00 -0.07 -0.04 1.21 0.98 3k0yA1 ILE 35 HG23 -0.18 -0.02 -0.22 -0.04 0.93 0.48 3k0yA1 ILE 35 HD13 -0.15 0.01 -0.21 -0.04 0.88 0.49 3k0yA1 TRP 36 H -0.45 0.67 0.40 -0.55 7.97 8.04 3k0yA1 TRP 36 HA -0.29 0.15 0.88 -0.75 4.62 4.61 3k0yA1 TRP 36 HB2 -2.00 -0.03 0.04 -0.04 3.23 1.19 3k0yA1 TRP 36 HB3 -0.52 -0.00 -0.05 -0.04 3.23 2.62 3k0yA1 TRP 36 HD1 -0.31 -0.06 -0.11 -0.04 7.22 6.71 3k0yA1 TRP 36 HE1 -0.07 -0.04 -0.08 -0.04 10.20 9.97 3k0yA1 TRP 36 HE3 -0.14 -0.02 0.05 -0.04 7.59 7.44 3k0yA1 TRP 36 HZ2 -0.06 -0.02 -0.06 -0.04 7.44 7.25 3k0yA1 TRP 36 HZ3 -0.08 -0.03 0.00 -0.04 7.13 6.98 3k0yA1 TRP 36 HH2 -0.06 -0.03 -0.03 -0.04 7.19 7.03 3k0yA1 ILE 37 H 0.09 0.25 0.16 -0.55 8.25 8.20 3k0yA1 ILE 37 HA 0.06 0.37 0.99 -0.75 4.18 4.84 3k0yA1 ILE 37 HB 0.02 -0.01 0.07 -0.04 1.89 1.93 3k0yA1 ILE 37 HG12 -0.03 0.08 -0.21 -0.04 1.49 1.29 3k0yA1 ILE 37 HG13 -0.05 -0.02 -0.26 -0.04 1.21 0.84 3k0yA1 ILE 37 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 3k0yA1 ILE 37 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 3k0yA1 ALA 38 H 0.19 0.53 0.24 -0.55 8.40 8.81 3k0yA1 ALA 38 HA 0.09 0.09 0.58 -0.75 4.34 4.34 3k0yA1 ALA 38 HB3 0.20 0.03 -0.10 -0.04 1.41 1.50 3k0yA1 VAL 39 H 0.14 0.14 0.15 -0.55 8.24 8.13 3k0yA1 VAL 39 HA 0.10 0.28 0.88 -0.75 4.13 4.64 3k0yA1 VAL 39 HB 0.35 -0.03 0.11 -0.04 2.12 2.51 3k0yA1 VAL 39 HG13 0.04 0.01 -0.14 -0.04 0.97 0.85 3k0yA1 VAL 39 HG23 0.29 -0.00 -0.06 -0.04 0.95 1.13 3k0yA1 ALA 40 H 0.01 0.60 0.35 -0.55 8.40 8.81 3k0yA1 ALA 40 HA 0.01 0.20 0.73 -0.75 4.34 4.53 3k0yA1 ALA 40 HB3 -0.03 -0.02 -0.21 -0.04 1.41 1.11 3k0yA1 THR 41 H -0.01 0.69 0.26 -0.55 8.28 8.67 3k0yA1 THR 41 HA -0.09 0.20 1.03 -0.75 4.39 4.78 3k0yA1 THR 41 HB 0.03 -0.04 0.13 -0.04 4.32 4.39 3k0yA1 THR 41 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 3k0yA1 VAL 42 H -0.04 0.64 0.33 -0.55 8.24 8.62 3k0yA1 VAL 42 HA 0.03 0.11 0.69 -0.75 4.13 4.21 3k0yA1 VAL 42 HB -0.01 0.08 0.20 -0.04 2.12 2.35 3k0yA1 VAL 42 HG13 -0.05 -0.03 -0.20 -0.04 0.97 0.66 3k0yA1 VAL 42 HG23 -0.02 -0.01 -0.14 -0.04 0.95 0.74 3k0yA1 VAL 43 H -0.09 0.82 0.31 -0.55 8.24 8.73 3k0yA1 VAL 43 HA -0.09 0.20 1.10 -0.75 4.13 4.59 3k0yA1 VAL 43 HB -1.13 -0.08 0.12 -0.04 2.12 0.98 3k0yA1 VAL 43 HG13 -0.14 0.04 -0.04 -0.04 0.97 0.79 3k0yA1 VAL 43 HG23 -0.19 0.01 -0.21 -0.04 0.95 0.52 3k0yA1 PRO 44 HA 0.12 0.17 0.51 -0.51 4.44 4.73 3k0yA1 PRO 44 HB2 0.03 -0.02 -0.17 -0.04 2.28 2.08 3k0yA1 PRO 44 HB3 0.04 0.09 -0.08 -0.04 2.02 2.03 3k0yA1 PRO 44 HG2 0.01 -0.01 -0.38 -0.04 2.03 1.60 3k0yA1 PRO 44 HG3 0.01 -0.01 -0.53 -0.04 2.03 1.46 3k0yA1 PRO 44 HD2 -0.00 0.02 0.08 -0.04 3.68 3.73 3k0yA1 PRO 44 HD3 -0.01 0.36 -0.23 -0.04 3.65 3.74 3k0yA1 GLU 45 H 0.10 0.41 0.23 -0.55 8.60 8.79 3k0yA1 GLU 45 HA 0.07 0.13 0.58 -0.75 4.29 4.31 3k0yA1 GLU 45 HB2 0.09 -0.03 -0.09 -0.04 2.09 2.02 3k0yA1 GLU 45 HB3 0.06 -0.05 -0.06 -0.04 1.99 1.89 3k0yA1 GLU 45 HG2 0.15 0.00 -0.00 -0.04 2.34 2.44 3k0yA1 GLU 45 HG3 0.16 0.11 -0.52 -0.04 2.34 2.05 3k0yA1 GLY 46 H 0.07 0.29 0.17 -0.55 8.43 8.42 3k0yA1 GLY 46 HA2 0.04 0.07 0.36 -0.51 4.01 3.96 3k0yA1 GLY 46 HA3 0.03 0.06 0.42 -0.51 4.01 4.01 3k0yA1 ASN 47 H 0.03 0.14 0.13 -0.55 8.53 8.28 3k0yA1 ASN 47 HA 0.03 0.05 0.37 -0.75 4.76 4.46 3k0yA1 ASN 47 HB2 0.04 0.08 0.21 -0.04 2.88 3.17 3k0yA1 ASN 47 HB3 0.04 0.05 0.21 -0.04 2.79 3.05 3k0yA1 ASN 47 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 3k0yA1 ASN 47 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 3k0yA1 ASN 48 H 0.07 0.10 0.24 -0.55 8.53 8.39 3k0yA1 ASN 48 HA 0.09 0.23 0.89 -0.75 4.76 5.21 3k0yA1 ASN 48 HB2 0.10 -0.07 0.15 -0.04 2.88 3.01 3k0yA1 ASN 48 HB3 0.14 0.19 0.24 -0.04 2.79 3.33 3k0yA1 ASN 48 HD21 0.03 -0.07 -0.05 -0.04 7.03 6.90 3k0yA1 ASN 48 HD22 0.07 0.08 0.04 -0.04 7.74 7.88 3k0yA1 VAL 49 H 0.10 0.55 -0.05 -0.55 8.24 8.30 3k0yA1 VAL 49 HA 0.14 0.17 0.80 -0.75 4.13 4.48 3k0yA1 VAL 49 HB 0.07 -0.08 0.17 -0.04 2.12 2.24 3k0yA1 VAL 49 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 3k0yA1 VAL 49 HG23 0.05 -0.01 0.04 -0.04 0.95 0.98 3k0yA1 TYR 50 H -0.07 0.32 0.23 -0.55 8.29 8.22 3k0yA1 TYR 50 HA 0.06 0.17 0.70 -0.75 4.56 4.74 3k0yA1 TYR 50 HB2 0.03 0.03 -0.25 -0.04 3.06 2.83 3k0yA1 TYR 50 HB3 0.08 0.02 -0.48 -0.04 2.98 2.56 3k0yA1 TYR 50 HD2 0.09 0.15 -0.29 -0.04 7.15 7.05 3k0yA1 TYR 50 HE2 0.03 0.01 -0.13 -0.04 6.85 6.72 3k0yA1 TYR 51 H 0.02 0.54 0.28 -0.55 8.29 8.58 3k0yA1 TYR 51 HA 0.00 0.21 0.83 -0.75 4.56 4.85 3k0yA1 TYR 51 HB2 0.29 0.13 0.17 -0.04 3.06 3.60 3k0yA1 TYR 51 HB3 0.32 -0.04 0.05 -0.04 2.98 3.26 3k0yA1 TYR 51 HD2 0.09 0.02 -0.14 -0.04 7.15 7.08 3k0yA1 TYR 51 HE2 0.08 0.00 -0.09 -0.04 6.85 6.80 3k0yA1 LEU 52 H 0.19 0.64 0.37 -0.55 8.37 9.03 3k0yA1 LEU 52 HA 0.03 0.34 1.03 -0.75 4.35 5.00 3k0yA1 LEU 52 HB2 -0.08 -0.05 0.06 -0.04 1.64 1.53 3k0yA1 LEU 52 HB3 -0.06 -0.02 -0.16 -0.04 1.64 1.37 3k0yA1 LEU 52 HG 0.17 -0.01 -0.37 -0.04 1.64 1.38 3k0yA1 LEU 52 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 3k0yA1 LEU 52 HD23 0.06 0.01 -0.25 -0.04 0.89 0.67 3k0yA1 ARG 53 H 0.00 0.71 0.31 -0.55 8.46 8.92 3k0yA1 ARG 53 HA 0.05 0.28 0.95 -0.75 4.34 4.86 3k0yA1 ARG 53 HB2 0.10 -0.02 -0.03 -0.04 1.90 1.92 3k0yA1 ARG 53 HB3 0.05 -0.09 0.14 -0.04 1.80 1.86 3k0yA1 ARG 53 HG2 0.06 0.06 -0.14 -0.04 1.67 1.61 3k0yA1 ARG 53 HG3 0.07 0.13 -0.10 -0.04 1.67 1.73 3k0yA1 ARG 53 HD2 0.08 0.00 -0.03 -0.04 3.22 3.23 3k0yA1 ARG 53 HD3 0.15 -0.02 -0.04 -0.04 3.22 3.26 3k0yA1 LEU 54 H -0.03 0.74 0.14 -0.55 8.37 8.68 3k0yA1 LEU 54 HA -0.00 0.17 0.60 -0.75 4.35 4.37 3k0yA1 LEU 54 HB2 -0.05 -0.04 0.02 -0.04 1.64 1.52 3k0yA1 LEU 54 HB3 -0.03 -0.10 0.10 -0.04 1.64 1.57 3k0yA1 LEU 54 HG -0.15 0.11 -0.16 -0.04 1.64 1.40 3k0yA1 LEU 54 HD13 -0.14 -0.01 -0.12 -0.04 0.93 0.62 3k0yA1 LEU 54 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.56 3k0yA1 ASP 55 H 0.07 0.23 0.17 -0.55 8.40 8.32 3k0yA1 ASP 55 HA 0.11 0.04 0.44 -0.75 4.63 4.46 3k0yA1 ASP 55 HB2 0.11 -0.01 0.17 -0.04 2.71 2.93 3k0yA1 ASP 55 HB3 0.18 0.06 0.11 -0.04 2.70 3.01 3k0yA1 ASP 56 H 0.00 0.07 -0.12 -0.55 8.40 7.80 3k0yA1 ASP 56 HA 0.01 0.17 0.46 -0.75 4.63 4.52 3k0yA1 ASP 56 HB2 -0.03 0.06 0.18 -0.04 2.71 2.88 3k0yA1 ASP 56 HB3 -0.03 0.01 0.10 -0.04 2.70 2.73 3k0yA1 GLY 57 H 0.02 0.37 -0.95 -0.55 8.43 7.32 3k0yA1 GLY 57 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 3k0yA1 GLY 57 HA3 0.00 0.08 0.28 -0.51 4.01 3.86 3k0yA1 ASP 58 H -0.04 -0.01 -0.54 -0.55 8.40 7.26 3k0yA1 ASP 58 HA -0.10 0.12 0.50 -0.75 4.63 4.40 3k0yA1 ASP 58 HB2 -0.07 -0.16 -0.02 -0.04 2.71 2.41 3k0yA1 ASP 58 HB3 -0.03 0.10 -0.13 -0.04 2.70 2.59 3k0yA1 LYS 59 H -0.29 0.23 0.27 -0.55 8.42 8.08 3k0yA1 LYS 59 HA -0.09 0.29 1.01 -0.75 4.32 4.77 3k0yA1 LYS 59 HB2 -0.59 -0.02 0.16 -0.04 1.87 1.37 3k0yA1 LYS 59 HB3 -0.45 -0.01 0.02 -0.04 1.79 1.31 3k0yA1 LYS 59 HG2 0.12 0.01 -0.05 -0.04 1.46 1.51 3k0yA1 LYS 59 HG3 -0.09 0.09 0.03 -0.04 1.46 1.45 3k0yA1 LYS 59 HD2 -0.10 -0.02 0.01 -0.04 1.69 1.53 3k0yA1 LYS 59 HD3 -0.35 -0.02 -0.03 -0.04 1.68 1.24 3k0yA1 LYS 59 HE2 0.10 -0.00 -0.02 -0.04 2.99 3.03 3k0yA1 LYS 59 HE3 -0.00 0.03 0.02 -0.04 2.99 2.99 3k0yA1 LEU 60 H -0.15 0.70 0.37 -0.55 8.37 8.75 3k0yA1 LEU 60 HA -0.45 0.22 1.02 -0.75 4.35 4.39 3k0yA1 LEU 60 HB2 -0.25 -0.06 0.02 -0.04 1.64 1.31 3k0yA1 LEU 60 HB3 -0.26 -0.04 -0.14 -0.04 1.64 1.17 3k0yA1 LEU 60 HG -0.24 -0.00 -0.53 -0.04 1.64 0.83 3k0yA1 LEU 60 HD13 -0.70 -0.02 -0.22 -0.04 0.93 -0.05 3k0yA1 LEU 60 HD23 -0.16 0.02 -0.21 -0.04 0.89 0.50 3k0yA1 TRP 61 H -0.21 0.83 0.38 -0.55 7.97 8.42 3k0yA1 TRP 61 HA -0.07 0.19 0.87 -0.75 4.62 4.86 3k0yA1 TRP 61 HB2 -0.35 -0.04 0.14 -0.04 3.23 2.94 3k0yA1 TRP 61 HB3 -0.12 0.05 -0.02 -0.04 3.23 3.11 3k0yA1 TRP 61 HD1 -0.14 0.05 -0.12 -0.04 7.22 6.97 3k0yA1 TRP 61 HE1 -0.71 0.01 -0.09 -0.04 10.20 9.36 3k0yA1 TRP 61 HE3 -0.99 -0.04 -0.17 -0.04 7.59 6.35 3k0yA1 TRP 61 HZ2 -0.28 0.00 -0.04 -0.04 7.44 7.08 3k0yA1 TRP 61 HZ3 -0.35 0.00 -0.14 -0.04 7.13 6.60 3k0yA1 TRP 61 HH2 -0.21 0.01 -0.06 -0.04 7.19 6.89 3k0yA1 PRO 62 HA 0.06 0.04 0.58 -0.51 4.44 4.62 3k0yA1 PRO 62 HB2 -0.12 0.03 0.15 -0.04 2.28 2.30 3k0yA1 PRO 62 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 3k0yA1 PRO 62 HG2 -0.70 0.12 0.09 -0.04 2.03 1.49 3k0yA1 PRO 62 HG3 -0.16 -0.05 -0.01 -0.04 2.03 1.77 3k0yA1 PRO 62 HD2 -0.07 0.22 0.36 -0.04 3.68 4.15 3k0yA1 PRO 62 HD3 0.01 0.19 0.39 -0.04 3.65 4.20 3k0yA1 ALA 63 H 0.16 0.42 0.55 -0.55 8.40 8.98 3k0yA1 ALA 63 HA 0.13 0.11 0.78 -0.75 4.34 4.61 3k0yA1 ALA 63 HB3 0.12 -0.02 0.10 -0.04 1.41 1.57 3k0yA1 ALA 64 H 0.08 0.37 0.34 -0.55 8.40 8.63 3k0yA1 ALA 64 HA 0.05 0.18 0.51 -0.75 4.34 4.32 3k0yA1 ALA 64 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 3k0yA1 THR 65 H 0.06 0.32 0.15 -0.55 8.28 8.26 3k0yA1 THR 65 HA 0.07 0.15 0.70 -0.75 4.39 4.56 3k0yA1 THR 65 HB 0.07 0.12 -0.22 -0.04 4.32 4.25 3k0yA1 THR 65 HG23 0.11 0.02 -0.23 -0.04 1.22 1.08 3k0yA1 ASN 66 H 0.12 0.63 0.22 -0.55 8.53 8.95 3k0yA1 ASN 66 HA 0.11 0.13 0.88 -0.75 4.76 5.13 3k0yA1 ASN 66 HB2 0.26 0.20 0.12 -0.04 2.88 3.42 3k0yA1 ASN 66 HB3 0.16 -0.04 0.14 -0.04 2.79 3.01 3k0yA1 ASN 66 HD21 0.06 -0.08 0.04 -0.04 7.03 7.02 3k0yA1 ASN 66 HD22 0.11 0.29 0.23 -0.04 7.74 8.33 3k0yA1 TYR 67 H 0.29 0.07 -0.20 -0.55 8.29 7.91 3k0yA1 TYR 67 HA 0.06 0.27 0.93 -0.75 4.56 5.07 3k0yA1 TYR 67 HB2 0.06 0.00 0.14 -0.04 3.06 3.22 3k0yA1 TYR 67 HB3 0.12 -0.04 0.08 -0.04 2.98 3.10 3k0yA1 TYR 67 HD2 0.07 -0.07 -0.25 -0.04 7.15 6.85 3k0yA1 TYR 67 HE2 0.01 0.15 0.08 -0.04 6.85 7.05 3k0yA1 PRO 68 HA 0.17 0.14 0.28 -0.51 4.44 4.52 3k0yA1 PRO 68 HB2 0.08 0.03 0.01 -0.04 2.28 2.36 3k0yA1 PRO 68 HB3 0.09 0.04 0.04 -0.04 2.02 2.15 3k0yA1 PRO 68 HG2 0.07 0.01 -0.00 -0.04 2.03 2.06 3k0yA1 PRO 68 HG3 0.06 0.05 0.01 -0.04 2.03 2.11 3k0yA1 PRO 68 HD2 0.08 0.16 0.00 -0.04 3.68 3.89 3k0yA1 PRO 68 HD3 0.11 0.18 -0.34 -0.04 3.65 3.56 3k0yA1 ASN 69 H 0.14 0.04 -0.43 -0.55 8.53 7.74 3k0yA1 ASN 69 HA 0.09 0.20 0.65 -0.75 4.76 4.95 3k0yA1 ASN 69 HB2 0.06 -0.02 -0.01 -0.04 2.88 2.87 3k0yA1 ASN 69 HB3 0.05 0.01 0.11 -0.04 2.79 2.91 3k0yA1 ASN 69 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.98 3k0yA1 ASN 69 HD22 0.02 0.00 -0.02 -0.04 7.74 7.71 3k0yA1 TYR 70 H 0.30 0.31 -0.39 -0.55 8.29 7.96 3k0yA1 TYR 70 HA 0.07 -0.05 0.40 -0.75 4.56 4.23 3k0yA1 TYR 70 HB2 0.16 -0.05 0.06 -0.04 3.06 3.19 3k0yA1 TYR 70 HB3 0.11 0.09 0.02 -0.04 2.98 3.16 3k0yA1 TYR 70 HD2 -0.26 0.02 -0.19 -0.04 7.15 6.68 3k0yA1 TYR 70 HE2 -0.40 -0.06 -0.18 -0.04 6.85 6.17 3k0yA1 GLN 71 H -0.59 0.07 0.09 -0.55 8.47 7.50 3k0yA1 GLN 71 HA -0.17 0.25 0.83 -0.75 4.36 4.53 3k0yA1 GLN 71 HB2 -0.12 0.02 0.01 -0.04 2.15 2.02 3k0yA1 GLN 71 HB3 -0.23 -0.09 0.15 -0.04 2.02 1.81 3k0yA1 GLN 71 HG2 -0.08 -0.09 -0.03 -0.04 2.40 2.15 3k0yA1 GLN 71 HG3 -0.13 0.11 -0.23 -0.04 2.39 2.09 3k0yA1 GLN 71 HE21 -0.01 -0.06 -0.07 -0.04 6.97 6.79 3k0yA1 GLN 71 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.53 3k0yA1 PRO 72 HA -0.25 0.01 0.50 -0.51 4.44 4.18 3k0yA1 PRO 72 HB2 0.01 0.01 -0.21 -0.04 2.28 2.04 3k0yA1 PRO 72 HB3 -0.23 -0.02 -0.16 -0.04 2.02 1.57 3k0yA1 PRO 72 HG2 0.06 0.03 -0.10 -0.04 2.03 1.98 3k0yA1 PRO 72 HG3 0.27 0.07 -0.48 -0.04 2.03 1.84 3k0yA1 PRO 72 HD2 -0.03 0.08 0.24 -0.04 3.68 3.93 3k0yA1 PRO 72 HD3 0.02 0.40 0.03 -0.04 3.65 4.06 3k0yA1 LYS 73 H -0.08 0.16 0.13 -0.55 8.42 8.08 3k0yA1 LYS 73 HA -0.04 0.18 0.77 -0.75 4.32 4.48 3k0yA1 LYS 73 HB2 -0.04 -0.06 0.01 -0.04 1.87 1.73 3k0yA1 LYS 73 HB3 -0.02 0.10 0.02 -0.04 1.79 1.85 3k0yA1 LYS 73 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 3k0yA1 LYS 73 HG3 -0.12 0.09 -0.43 -0.04 1.46 0.97 3k0yA1 LYS 73 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 3k0yA1 LYS 73 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3k0yA1 LYS 73 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3k0yA1 LYS 73 HE3 -0.10 0.04 -0.05 -0.04 2.99 2.84 3k0yA1 PRO 74 HA 0.01 0.09 0.60 -0.51 4.44 4.63 3k0yA1 PRO 74 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 3k0yA1 PRO 74 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3k0yA1 PRO 74 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 3k0yA1 PRO 74 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3k0yA1 PRO 74 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 3k0yA1 PRO 74 HD3 0.00 0.13 0.14 -0.04 3.65 3.89 3k0yA1 ASN 75 H 0.05 0.18 0.24 -0.55 8.53 8.45 3k0yA1 ASN 75 HA 0.16 0.00 0.34 -0.75 4.76 4.52 3k0yA1 ASN 75 HB2 0.08 0.16 -0.18 -0.04 2.88 2.90 3k0yA1 ASN 75 HB3 0.15 -0.05 0.09 -0.04 2.79 2.95 3k0yA1 ASN 75 HD21 0.05 0.00 0.01 -0.04 7.03 7.05 3k0yA1 ASN 75 HD22 0.11 0.03 0.04 -0.04 7.74 7.89 3k0yA1 GLN 76 H 0.01 0.28 0.07 -0.55 8.47 8.28 3k0yA1 GLN 76 HA -0.03 0.14 0.88 -0.75 4.36 4.60 3k0yA1 GLN 76 HB2 -0.01 0.08 -0.15 -0.04 2.15 2.03 3k0yA1 GLN 76 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 3k0yA1 GLN 76 HG2 0.00 -0.06 -0.02 -0.04 2.40 2.27 3k0yA1 GLN 76 HG3 -0.00 0.04 -0.23 -0.04 2.39 2.15 3k0yA1 GLN 76 HE21 -0.00 0.04 0.12 -0.04 6.97 7.08 3k0yA1 GLN 76 HE22 -0.01 0.41 0.26 -0.04 7.69 8.30 3k0yA1 ARG 77 H -0.14 0.21 0.18 -0.55 8.46 8.15 3k0yA1 ARG 77 HA -0.14 0.29 1.10 -0.75 4.34 4.83 3k0yA1 ARG 77 HB2 -0.20 -0.01 -0.05 -0.04 1.90 1.60 3k0yA1 ARG 77 HB3 -0.18 -0.01 -0.00 -0.04 1.80 1.58 3k0yA1 ARG 77 HG2 -0.67 -0.01 -0.27 -0.04 1.67 0.69 3k0yA1 ARG 77 HG3 -0.71 0.00 -0.14 -0.04 1.67 0.78 3k0yA1 ARG 77 HD2 -0.92 0.01 -0.18 -0.04 3.22 2.09 3k0yA1 ARG 77 HD3 -0.32 -0.02 -0.17 -0.04 3.22 2.67 3k0yA1 ALA 78 H -0.05 0.58 0.34 -0.55 8.40 8.73 3k0yA1 ALA 78 HA 0.01 0.05 0.76 -0.75 4.34 4.41 3k0yA1 ALA 78 HB3 -0.04 0.00 -0.29 -0.04 1.41 1.04 3k0yA1 LEU 79 H 0.07 0.70 0.21 -0.55 8.37 8.80 3k0yA1 LEU 79 HA 0.09 0.20 0.79 -0.75 4.35 4.67 3k0yA1 LEU 79 HB2 0.11 0.02 0.06 -0.04 1.64 1.79 3k0yA1 LEU 79 HB3 0.19 -0.06 0.16 -0.04 1.64 1.89 3k0yA1 LEU 79 HG 0.14 -0.01 -0.22 -0.04 1.64 1.50 3k0yA1 LEU 79 HD13 0.10 0.02 -0.19 -0.04 0.93 0.83 3k0yA1 LEU 79 HD23 0.10 -0.00 -0.08 -0.04 0.89 0.87 3k0yA1 VAL 80 H 0.10 0.74 0.23 -0.55 8.24 8.76 3k0yA1 VAL 80 HA -0.06 0.21 1.02 -0.75 4.13 4.55 3k0yA1 VAL 80 HB 0.14 0.01 -0.02 -0.04 2.12 2.22 3k0yA1 VAL 80 HG13 0.08 0.00 -0.26 -0.04 0.97 0.76 3k0yA1 VAL 80 HG23 -0.06 0.01 -0.30 -0.04 0.95 0.57 3k0yA1 ASN 81 H -0.02 0.51 0.25 -0.55 8.53 8.72 3k0yA1 ASN 81 HA 0.02 0.39 0.98 -0.75 4.76 5.40 3k0yA1 ASN 81 HB2 0.04 -0.00 0.02 -0.04 2.88 2.90 3k0yA1 ASN 81 HB3 0.00 -0.16 0.21 -0.04 2.79 2.80 3k0yA1 ASN 81 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 3k0yA1 ASN 81 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.65 3k0yA1 PHE 82 H -0.24 0.63 0.34 -0.55 8.34 8.52 3k0yA1 PHE 82 HA 0.02 0.16 1.07 -0.75 4.62 5.12 3k0yA1 PHE 82 HB2 0.06 0.02 -0.07 -0.04 3.15 3.12 3k0yA1 PHE 82 HB3 0.02 -0.04 -0.25 -0.04 3.06 2.74 3k0yA1 PHE 82 HD2 0.09 0.00 -0.40 -0.04 7.28 6.94 3k0yA1 PHE 82 HE2 -0.02 -0.00 -0.22 -0.04 7.38 7.10 3k0yA1 PHE 82 HZ -0.18 -0.00 -0.18 -0.04 7.32 6.92 3k0yA1 THR 83 H 0.21 0.50 0.31 -0.55 8.28 8.75 3k0yA1 THR 83 HA 0.02 0.43 0.97 -0.75 4.39 5.05 3k0yA1 THR 83 HB 0.07 -0.11 0.11 -0.04 4.32 4.35 3k0yA1 THR 83 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 3k0yA1 ILE 84 H 0.22 0.33 0.15 -0.55 8.25 8.41 3k0yA1 ILE 84 HA 0.24 0.09 0.57 -0.75 4.18 4.32 3k0yA1 ILE 84 HB 0.24 0.05 0.11 -0.04 1.89 2.25 3k0yA1 ILE 84 HG12 0.50 -0.05 -0.09 -0.04 1.49 1.80 3k0yA1 ILE 84 HG13 0.40 0.04 -0.04 -0.04 1.21 1.57 3k0yA1 ILE 84 HG23 0.11 0.00 -0.26 -0.04 0.93 0.74 3k0yA1 ILE 84 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 3k0yA1 LEU 85 H 0.17 0.58 0.35 -0.55 8.37 8.92 3k0yA1 LEU 85 HA 0.08 0.17 0.77 -0.75 4.35 4.62 3k0yA1 LEU 85 HB2 0.15 0.00 -0.10 -0.04 1.64 1.66 3k0yA1 LEU 85 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.63 3k0yA1 LEU 85 HG 0.12 -0.05 -0.22 -0.04 1.64 1.46 3k0yA1 LEU 85 HD13 0.08 -0.01 -0.21 -0.04 0.93 0.75 3k0yA1 LEU 85 HD23 0.06 0.02 -0.20 -0.04 0.89 0.74 3k0yA1 ALA 86 H 0.18 0.25 0.18 -0.55 8.40 8.46 3k0yA1 ALA 86 HA 0.11 0.07 0.47 -0.75 4.34 4.23 3k0yA1 ALA 86 HB3 0.14 0.05 0.01 -0.04 1.41 1.57 3k0yA1 ASP 87 H 0.12 0.16 0.07 -0.55 8.40 8.20 3k0yA1 ASP 87 HA 0.28 0.26 0.69 -0.75 4.63 5.11 3k0yA1 ASP 87 HB2 0.12 0.08 0.03 -0.04 2.71 2.90 3k0yA1 ASP 87 HB3 0.07 -0.02 -0.11 -0.04 2.70 2.59 3k0yA1 SER 97 HA -1.12 0.18 0.44 -0.75 4.49 3.24 3k0yA1 SER 97 HB2 -0.44 -0.03 0.08 -0.04 3.95 3.52 3k0yA1 SER 97 HB3 -0.88 -0.03 -0.07 -0.04 3.93 2.91 3k0yA1 HIS 98 H -0.95 0.39 0.37 -0.55 8.41 7.68 3k0yA1 HIS 98 HA -0.22 0.14 0.96 -0.75 4.63 4.76 3k0yA1 HIS 98 HB2 -0.19 -0.09 -0.05 -0.04 3.26 2.90 3k0yA1 HIS 98 HB3 -0.06 0.03 0.14 -0.04 3.20 3.27 3k0yA1 HIS 98 HD2 -0.07 -0.09 0.01 -0.04 6.97 6.77 3k0yA1 HIS 98 HE1 -0.18 -0.07 -0.16 -0.04 7.75 7.29 3k0yA1 TYR 99 H 0.24 0.45 0.37 -0.55 8.29 8.79 3k0yA1 TYR 99 HA 0.16 0.35 1.02 -0.75 4.56 5.34 3k0yA1 TYR 99 HB2 0.11 -0.07 0.20 -0.04 3.06 3.25 3k0yA1 TYR 99 HB3 0.11 -0.00 0.10 -0.04 2.98 3.14 3k0yA1 TYR 99 HD2 0.15 0.04 0.02 -0.04 7.15 7.32 3k0yA1 TYR 99 HE2 0.10 0.01 -0.05 -0.04 6.85 6.87 3k0yA1 ILE 100 H 0.19 0.51 0.34 -0.55 8.25 8.74 3k0yA1 ILE 100 HA 0.17 0.18 1.00 -0.75 4.18 4.78 3k0yA1 ILE 100 HB 0.21 0.05 -0.10 -0.04 1.89 2.01 3k0yA1 ILE 100 HG12 -0.01 -0.01 -0.43 -0.04 1.49 1.00 3k0yA1 ILE 100 HG13 0.05 -0.07 -0.44 -0.04 1.21 0.71 3k0yA1 ILE 100 HG23 0.01 -0.00 -0.42 -0.04 0.93 0.47 3k0yA1 ILE 100 HD13 -0.17 0.01 -0.27 -0.04 0.88 0.41 3k0yA1 LYS 101 H 0.15 0.67 0.28 -0.55 8.42 8.96 3k0yA1 LYS 101 HA 0.08 0.22 0.72 -0.75 4.32 4.60 3k0yA1 LYS 101 HB2 0.07 0.02 0.03 -0.04 1.87 1.95 3k0yA1 LYS 101 HB3 0.09 -0.02 0.12 -0.04 1.79 1.93 3k0yA1 LYS 101 HG2 0.07 0.01 -0.61 -0.04 1.46 0.88 3k0yA1 LYS 101 HG3 0.06 -0.04 -0.32 -0.04 1.46 1.12 3k0yA1 LYS 101 HD2 0.05 0.01 -0.11 -0.04 1.69 1.60 3k0yA1 LYS 101 HD3 0.04 -0.01 -0.11 -0.04 1.68 1.57 3k0yA1 LYS 101 HE2 0.04 0.00 -0.09 -0.04 2.99 2.90 3k0yA1 LYS 101 HE3 0.05 -0.00 -0.15 -0.04 2.99 2.84 3k0yA1 VAL 102 H 0.06 0.52 0.12 -0.55 8.24 8.39 3k0yA1 VAL 102 HA 0.07 0.13 0.74 -0.75 4.13 4.32 3k0yA1 VAL 102 HB 0.01 -0.06 0.23 -0.04 2.12 2.26 3k0yA1 VAL 102 HG13 -0.20 0.01 -0.24 -0.04 0.97 0.50 3k0yA1 VAL 102 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 3k0yA1 ASN 103 H 0.06 0.68 0.43 -0.55 8.53 9.15 3k0yA1 ASN 103 HA 0.06 0.04 0.73 -0.75 4.76 4.83 3k0yA1 ASN 103 HB2 0.02 0.03 -0.00 -0.04 2.88 2.89 3k0yA1 ASN 103 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.74 3k0yA1 ASN 103 HD21 -0.00 -0.00 -0.30 -0.04 7.03 6.69 3k0yA1 ASN 103 HD22 -0.01 -0.02 -0.38 -0.04 7.74 7.29 3k0yA1 ALA 104 H -0.08 0.49 0.31 -0.55 8.40 8.57 3k0yA1 ALA 104 HA -0.47 0.12 0.41 -0.75 4.34 3.65 3k0yA1 ALA 104 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.33 3k0yA1 ILE 105 H -1.07 0.29 0.05 -0.55 8.25 6.97 3k0yA1 ILE 105 HA -0.39 0.27 0.76 -0.75 4.18 4.06 3k0yA1 ILE 105 HB -0.47 0.05 -0.17 -0.04 1.89 1.27 3k0yA1 ILE 105 HG12 -0.49 -0.04 -0.28 -0.04 1.49 0.63 3k0yA1 ILE 105 HG13 -0.28 0.01 -0.21 -0.04 1.21 0.69 3k0yA1 ILE 105 HG23 -0.98 -0.01 -0.06 -0.04 0.93 -0.15 3k0yA1 ILE 105 HD13 -0.70 0.01 -0.19 -0.04 0.88 -0.03 3k0yA1 HIS 106 H -0.15 0.78 0.21 -0.55 8.41 8.70 3k0yA1 HIS 106 HA 0.07 0.00 0.92 -0.75 4.63 4.87 3k0yA1 HIS 106 HB2 0.02 -0.05 0.18 -0.04 3.26 3.37 3k0yA1 HIS 106 HB3 0.04 0.00 0.06 -0.04 3.20 3.26 3k0yA1 HIS 106 HD2 0.02 0.01 -0.12 -0.04 6.97 6.84 3k0yA1 HIS 106 HE1 0.14 0.02 -0.06 -0.04 7.75 7.81 3k0yA1 ASN 107 H 0.14 0.17 0.08 -0.55 8.53 8.37 3k0yA1 ASN 107 HA 0.05 0.09 0.53 -0.75 4.76 4.68 3k0yA1 ASN 107 HB2 0.08 -0.06 0.10 -0.04 2.88 2.96 3k0yA1 ASN 107 HB3 0.05 0.13 -0.01 -0.04 2.79 2.92 3k0yA1 ASN 107 HD21 -0.00 0.06 -0.01 -0.04 7.03 7.04 3k0yA1 ASN 107 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 3k0yA1 ILE 108 H 0.01 0.67 0.30 -0.55 8.25 8.68 3k0yA1 ILE 108 HA 0.02 0.10 0.76 -0.75 4.18 4.30 3k0yA1 ILE 108 HB -0.04 -0.03 -0.23 -0.04 1.89 1.55 3k0yA1 ILE 108 HG12 0.05 0.02 -0.10 -0.04 1.49 1.42 3k0yA1 ILE 108 HG13 0.04 -0.06 -0.22 -0.04 1.21 0.93 3k0yA1 ILE 108 HG23 -0.05 0.06 -0.41 -0.04 0.93 0.49 3k0yA1 ILE 108 HD13 0.05 -0.00 -0.27 -0.04 0.88 0.61 3k0yA1 LEU 109 H 0.02 0.18 0.12 -0.55 8.37 8.14 3k0yA1 LEU 109 HA 0.02 0.01 0.51 -0.75 4.35 4.14 3k0yA1 LEU 109 HB2 0.07 -0.01 0.19 -0.04 1.64 1.84 3k0yA1 LEU 109 HB3 0.04 0.09 0.29 -0.04 1.64 2.01 3k0yA1 LEU 109 HG -0.00 0.01 -0.24 -0.04 1.64 1.37 3k0yA1 LEU 109 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 3k0yA1 LEU 109 HD23 0.15 0.00 0.03 -0.04 0.89 1.03 3k0yA1 THR 110 H -0.00 0.16 0.32 -0.55 8.28 8.21 3k0yA1 THR 110 HA -0.11 0.35 1.09 -0.75 4.39 4.97 3k0yA1 THR 110 HB -0.01 0.03 0.34 -0.04 4.32 4.64 3k0yA1 THR 110 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 3k0yA1 LYS 111 H -0.03 0.59 0.46 -0.55 8.42 8.88 3k0yA1 LYS 111 HA 0.10 0.15 1.03 -0.75 4.32 4.84 3k0yA1 LYS 111 HB2 0.18 -0.00 0.03 -0.04 1.87 2.04 3k0yA1 LYS 111 HB3 0.19 0.08 0.13 -0.04 1.79 2.15 3k0yA1 LYS 111 HG2 0.11 0.02 -0.03 -0.04 1.46 1.51 3k0yA1 LYS 111 HG3 0.04 -0.12 -0.50 -0.04 1.46 0.84 3k0yA1 LYS 111 HD2 0.14 -0.07 -0.01 -0.04 1.69 1.71 3k0yA1 LYS 111 HD3 0.18 0.07 0.00 -0.04 1.68 1.88 3k0yA1 LYS 111 HE2 0.16 0.01 0.08 -0.04 2.99 3.19 3k0yA1 LYS 111 HE3 0.18 -0.06 0.04 -0.04 2.99 3.12 3k0yA1 SER 112 H 0.12 0.12 0.22 -0.55 8.46 8.37 3k0yA1 SER 112 HA 0.12 0.12 1.02 -0.75 4.49 5.00 3k0yA1 SER 112 HB2 0.04 -0.01 0.23 -0.04 3.95 4.17 3k0yA1 SER 112 HB3 0.06 -0.01 0.11 -0.04 3.93 4.05 3k0yA1 ILE 113 H 0.02 0.15 0.19 -0.55 8.25 8.06 3k0yA1 ILE 113 HA -0.12 0.15 0.65 -0.75 4.18 4.11 3k0yA1 ILE 113 HB -0.05 -0.07 0.12 -0.04 1.89 1.85 3k0yA1 ILE 113 HG12 -0.16 0.00 -0.09 -0.04 1.49 1.20 3k0yA1 ILE 113 HG13 -0.06 0.04 0.02 -0.04 1.21 1.17 3k0yA1 ILE 113 HG23 -0.11 0.03 -0.12 -0.04 0.93 0.69 3k0yA1 ILE 113 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.64 3k0yA1 ALA 114 H -0.18 0.47 0.32 -0.55 8.40 8.47 3k0yA1 ALA 114 HA 0.02 0.10 0.56 -0.75 4.34 4.26 3k0yA1 ALA 114 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.31 3k0yA1 LYS 115 H 0.10 0.09 0.12 -0.55 8.42 8.17 3k0yA1 LYS 115 HA 0.02 0.04 0.44 -0.75 4.32 4.07 3k0yA1 ASN 116 H 0.01 0.10 0.21 -0.55 8.53 8.31 3k0yA1 ASN 116 HA 0.06 0.04 0.53 -0.75 4.76 4.63 3k0yA1 ASN 116 HB2 -0.01 0.19 0.19 -0.04 2.88 3.21 3k0yA1 ASN 116 HB3 0.01 -0.03 0.14 -0.04 2.79 2.87 3k0yA1 ASN 116 HD21 0.01 0.04 0.14 -0.04 7.03 7.17 3k0yA1 ASN 116 HD22 0.00 -0.03 0.05 -0.04 7.74 7.72 3k0yA1 GLU 117 H 0.14 0.11 0.11 -0.55 8.60 8.42 3k0yA1 GLU 117 HA 0.04 0.24 0.70 -0.75 4.29 4.51 3k0yA1 GLU 117 HB2 0.03 -0.02 -0.18 -0.04 2.09 1.88 3k0yA1 GLU 117 HB3 -0.02 -0.06 0.04 -0.04 1.99 1.91 3k0yA1 GLU 117 HG2 0.16 0.19 -0.51 -0.04 2.34 2.13 3k0yA1 GLU 117 HG3 -0.12 0.01 -0.13 -0.04 2.34 2.06 3k0yA1 GLY 118 H 0.04 0.07 0.05 -0.55 8.43 8.05 3k0yA1 GLY 118 HA2 0.01 0.13 0.32 -0.51 4.01 3.97 3k0yA1 GLY 118 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 3k0yA1 ALA 119 H -0.01 0.18 0.21 -0.55 8.40 8.24 3k0yA1 ALA 119 HA -0.02 0.08 0.51 -0.75 4.34 4.16 3k0yA1 ALA 119 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3k0yA1 ALA 120 H -0.02 0.45 -0.24 -0.55 8.40 8.04 3k0yA1 ALA 120 HA -0.05 0.11 0.61 -0.75 4.34 4.25 3k0yA1 ALA 120 HB3 -0.04 0.05 0.07 -0.04 1.41 1.45 3k0yA1 ASN 121 H -0.00 0.48 -0.54 -0.55 8.53 7.92 3k0yA1 ASN 121 HA 0.10 0.03 0.30 -0.75 4.76 4.43 3k0yA1 ASN 121 HB2 0.02 0.12 0.05 -0.04 2.88 3.02 3k0yA1 ASN 121 HB3 0.08 0.06 -0.14 -0.04 2.79 2.76 3k0yA1 ASN 121 HD21 0.05 -0.10 0.05 -0.04 7.03 6.98 3k0yA1 ASN 121 HD22 0.04 0.10 -0.00 -0.04 7.74 7.83 3k0yA1 ASP 122 H -0.07 0.19 -0.19 -0.55 8.40 7.78 3k0yA1 ASP 122 HA -0.16 0.18 0.27 -0.75 4.63 4.17 3k0yA1 ASP 122 HB2 -0.12 -0.00 0.03 -0.04 2.71 2.58 3k0yA1 ASP 122 HB3 -0.17 0.02 -0.14 -0.04 2.70 2.38 3k0yA1 SER 123 H -0.08 0.08 -0.33 -0.55 8.46 7.57 3k0yA1 SER 123 HA -0.09 0.07 0.37 -0.75 4.49 4.08 3k0yA1 SER 123 HB2 -0.06 -0.03 0.04 -0.04 3.95 3.86 3k0yA1 SER 123 HB3 -0.07 0.03 0.06 -0.04 3.93 3.91 3k0yA1 ILE 124 H -0.13 0.53 -0.10 -0.55 8.25 8.00 3k0yA1 ILE 124 HA -0.07 0.09 0.62 -0.75 4.18 4.07 3k0yA1 ILE 124 HB -0.42 0.04 0.08 -0.04 1.89 1.55 3k0yA1 ILE 124 HG12 -0.11 -0.01 -0.01 -0.04 1.49 1.32 3k0yA1 ILE 124 HG13 -0.10 -0.07 -0.07 -0.04 1.21 0.93 3k0yA1 ILE 124 HG23 -0.51 -0.00 -0.17 -0.04 0.93 0.21 3k0yA1 ILE 124 HD13 -0.12 -0.02 -0.05 -0.04 0.88 0.65 3k0yA1 TYR 125 H -0.09 0.63 0.01 -0.55 8.29 8.30 3k0yA1 TYR 125 HA -0.02 0.11 0.36 -0.75 4.56 4.25 3k0yA1 TYR 125 HB2 -0.10 0.13 -0.00 -0.04 3.06 3.04 3k0yA1 TYR 125 HB3 -0.15 -0.06 -0.08 -0.04 2.98 2.65 3k0yA1 TYR 125 HD2 -0.20 -0.01 -0.11 -0.04 7.15 6.79 3k0yA1 TYR 125 HE2 -0.08 -0.03 -0.09 -0.04 6.85 6.61 3k0yA1 GLY 126 H -0.08 0.29 -0.18 -0.55 8.43 7.91 3k0yA1 GLY 126 HA2 -0.20 0.01 0.33 -0.51 4.01 3.63 3k0yA1 GLY 126 HA3 -0.23 0.08 0.37 -0.51 4.01 3.71 3k0yA1 THR 127 H -0.21 0.05 0.23 -0.55 8.28 7.79 3k0yA1 THR 127 HA -0.29 0.18 0.77 -0.75 4.39 4.29 3k0yA1 THR 127 HB -0.31 -0.02 0.17 -0.04 4.32 4.12 3k0yA1 THR 127 HG23 -0.39 0.00 -0.16 -0.04 1.22 0.63 3k0yA1 ASP 128 H -0.18 0.38 0.21 -0.55 8.40 8.26 3k0yA1 ASP 128 HA -0.07 0.09 0.43 -0.75 4.63 4.33 3k0yA1 ASP 128 HB2 -0.45 0.07 0.08 -0.04 2.71 2.36 3k0yA1 ASP 128 HB3 -0.13 0.11 0.01 -0.04 2.70 2.64 3k0yA1 PRO 129 HA 0.19 0.22 0.15 -0.51 4.44 4.49 3k0yA1 PRO 129 HB2 0.10 -0.10 -0.13 -0.04 2.28 2.12 3k0yA1 PRO 129 HB3 0.11 0.10 -0.40 -0.04 2.02 1.79 3k0yA1 PRO 129 HG2 0.05 -0.02 0.03 -0.04 2.03 2.05 3k0yA1 PRO 129 HG3 0.04 0.02 -0.01 -0.04 2.03 2.04 3k0yA1 PRO 129 HD2 0.01 0.00 0.21 -0.04 3.68 3.86 3k0yA1 PRO 129 HD3 0.02 0.25 0.24 -0.04 3.65 4.11 3k0yA1 VAL 130 H 0.19 0.71 0.45 -0.55 8.24 9.05 3k0yA1 VAL 130 HA 0.09 0.16 0.79 -0.75 4.13 4.42 3k0yA1 VAL 130 HB 0.22 0.00 0.10 -0.04 2.12 2.40 3k0yA1 VAL 130 HG13 -0.27 0.03 -0.19 -0.04 0.97 0.50 3k0yA1 VAL 130 HG23 0.28 -0.00 -0.23 -0.04 0.95 0.95 3k0yA1 SER 131 H 0.19 0.69 0.34 -0.55 8.46 9.14 3k0yA1 SER 131 HA 0.12 0.10 0.84 -0.75 4.49 4.80 3k0yA1 SER 131 HB2 0.14 -0.00 -0.04 -0.04 3.95 4.00 3k0yA1 SER 131 HB3 0.19 -0.05 0.19 -0.04 3.93 4.22 3k0yA1 ILE 132 H 0.08 0.23 0.05 -0.55 8.25 8.06 3k0yA1 ILE 132 HA 0.18 0.22 0.82 -0.75 4.18 4.65 3k0yA1 ILE 132 HB -0.40 -0.05 0.04 -0.04 1.89 1.44 3k0yA1 ILE 132 HG12 -0.00 0.10 -0.10 -0.04 1.49 1.45 3k0yA1 ILE 132 HG13 -0.10 -0.14 -0.52 -0.04 1.21 0.41 3k0yA1 ILE 132 HG23 0.02 0.09 -0.06 -0.04 0.93 0.94 3k0yA1 ILE 132 HD13 -0.66 0.01 -0.17 -0.04 0.88 0.02 3k0yA1 TYR 133 H 0.44 0.19 0.08 -0.55 8.29 8.44 3k0yA1 TYR 133 HA 0.16 0.09 0.73 -0.75 4.56 4.78 3k0yA1 TYR 133 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 3k0yA1 TYR 133 HB3 0.05 0.11 0.09 -0.04 2.98 3.19 3k0yA1 TYR 133 HD2 0.10 0.01 -0.03 -0.04 7.15 7.19 3k0yA1 TYR 133 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.84 3k0yA1 ASN 134 H 0.11 0.12 0.16 -0.55 8.53 8.37 3k0yA1 ASN 134 HA -0.42 0.03 0.63 -0.75 4.76 4.24 3k0yA1 ASN 134 HB2 0.03 -0.02 0.17 -0.04 2.88 3.02 3k0yA1 ASN 134 HB3 -0.08 0.04 0.05 -0.04 2.79 2.77 3k0yA1 ASN 134 HD21 0.06 0.03 0.09 -0.04 7.03 7.17 3k0yA1 ASN 134 HD22 -0.14 0.01 0.09 -0.04 7.74 7.66 3k0yA1 ASN 135 H -0.14 0.17 0.19 -0.55 8.53 8.20 3k0yA1 ASN 135 HA -0.04 0.03 0.34 -0.75 4.76 4.33 3k0yA1 ASN 135 HB2 -0.05 0.23 0.30 -0.04 2.88 3.32 3k0yA1 ASN 135 HB3 -0.10 -0.02 0.16 -0.04 2.79 2.79 3k0yA1 ASN 135 HD21 -0.04 -0.04 -0.06 -0.04 7.03 6.86 3k0yA1 ASN 135 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 3k0yA1 ASN 136 H 0.05 0.41 -0.29 -0.55 8.53 8.15 3k0yA1 ASN 136 HA 0.22 0.14 0.53 -0.75 4.76 4.90 3k0yA1 ASN 136 HB2 0.22 0.14 0.15 -0.04 2.88 3.35 3k0yA1 ASN 136 HB3 0.33 0.22 0.26 -0.04 2.79 3.57 3k0yA1 ASN 136 HD21 0.08 -0.03 -0.06 -0.04 7.03 6.98 3k0yA1 ASN 136 HD22 0.38 -0.09 0.02 -0.04 7.74 8.00 3k0yA1 TRP 138 HA 0.00 -0.12 0.27 -0.75 4.62 4.02 3k0yA1 TRP 138 HB2 0.00 0.00 0.05 -0.04 3.23 3.24 3k0yA1 TRP 138 HB3 -0.01 -0.02 0.04 -0.04 3.23 3.19 3k0yA1 TRP 138 HD1 0.02 0.19 -0.35 -0.04 7.22 7.04 3k0yA1 TRP 138 HE1 0.01 -0.07 -0.11 -0.04 10.20 10.00 3k0yA1 TRP 138 HE3 0.00 -0.07 -0.89 -0.04 7.59 6.59 3k0yA1 TRP 138 HZ2 0.01 -0.07 -0.07 -0.04 7.44 7.27 3k0yA1 TRP 138 HZ3 0.05 0.00 -0.24 -0.04 7.13 6.90 3k0yA1 TRP 138 HH2 0.03 -0.03 -0.14 -0.04 7.19 7.01 3k0yA1 ILE 139 H 0.19 0.07 0.15 -0.55 8.25 8.11 3k0yA1 ILE 139 HA -0.03 0.33 0.97 -0.75 4.18 4.70 3k0yA1 ILE 139 HB 0.14 -0.00 0.18 -0.04 1.89 2.16 3k0yA1 ILE 139 HG12 0.05 0.03 -0.09 -0.04 1.49 1.44 3k0yA1 ILE 139 HG13 0.07 -0.07 -0.05 -0.04 1.21 1.12 3k0yA1 ILE 139 HG23 0.18 -0.02 -0.13 -0.04 0.93 0.92 3k0yA1 ILE 139 HD13 0.21 0.07 -0.09 -0.04 0.88 1.04 3k0yA1 GLY 140 H 0.03 0.67 0.25 -0.55 8.43 8.84 3k0yA1 GLY 140 HA2 0.18 0.09 0.60 -0.51 4.01 4.37 3k0yA1 GLY 140 HA3 0.23 0.03 0.32 -0.51 4.01 4.07 3k0yA1 ASP 141 H 0.12 0.29 0.17 -0.55 8.40 8.43 3k0yA1 ASP 141 HA 0.11 0.09 0.32 -0.75 4.63 4.39 3k0yA1 ASP 141 HB2 0.12 0.07 -0.13 -0.04 2.71 2.73 3k0yA1 ASP 141 HB3 0.22 0.07 -0.15 -0.04 2.70 2.80 3k0yA1 GLY 142 H 0.11 0.08 -0.26 -0.55 8.43 7.82 3k0yA1 GLY 142 HA2 0.11 0.03 0.20 -0.51 4.01 3.84 3k0yA1 GLY 142 HA3 -0.05 0.06 0.38 -0.51 4.01 3.89 3k0yA1 TYR 143 H 0.20 0.45 -0.40 -0.55 8.29 7.99 3k0yA1 TYR 143 HA 0.00 0.26 1.09 -0.75 4.56 5.16 3k0yA1 TYR 143 HB2 -0.09 0.12 -0.04 -0.04 3.06 3.01 3k0yA1 TYR 143 HB3 -0.09 -0.03 -0.16 -0.04 2.98 2.65 3k0yA1 TYR 143 HD2 -0.01 0.06 -0.38 -0.04 7.15 6.78 3k0yA1 TYR 143 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 3k0yA1 LEU 144 H 0.09 0.53 0.27 -0.55 8.37 8.70 3k0yA1 LEU 144 HA -0.10 0.20 0.85 -0.75 4.35 4.55 3k0yA1 LEU 144 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.54 3k0yA1 LEU 144 HB3 0.13 -0.08 0.10 -0.04 1.64 1.75 3k0yA1 LEU 144 HG -0.03 0.09 -0.44 -0.04 1.64 1.22 3k0yA1 LEU 144 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.69 3k0yA1 LEU 144 HD23 -0.01 -0.02 -0.19 -0.04 0.89 0.63 3k0yA1 ASN 145 H -0.51 0.85 0.29 -0.55 8.53 8.61 3k0yA1 ASN 145 HA -0.43 0.16 0.89 -0.75 4.76 4.63 3k0yA1 ASN 145 HB2 -2.64 0.17 0.09 -0.04 2.88 0.46 3k0yA1 ASN 145 HB3 -1.61 -0.06 -0.04 -0.04 2.79 1.03 3k0yA1 ASN 145 HD21 -0.19 0.04 -0.05 -0.04 7.03 6.79 3k0yA1 ASN 145 HD22 -0.83 0.24 -0.07 -0.04 7.74 7.04 3k0yA1 ILE 146 H -0.24 0.60 0.39 -0.55 8.25 8.46 3k0yA1 ILE 146 HA -0.04 0.41 1.15 -0.75 4.18 4.95 3k0yA1 ILE 146 HB -0.14 -0.09 0.00 -0.04 1.89 1.62 3k0yA1 ILE 146 HG12 -0.21 0.11 -0.26 -0.04 1.49 1.09 3k0yA1 ILE 146 HG13 -0.15 -0.05 -0.65 -0.04 1.21 0.32 3k0yA1 ILE 146 HG23 -0.22 -0.02 -0.22 -0.04 0.93 0.43 3k0yA1 ILE 146 HD13 -0.62 -0.03 -0.21 -0.04 0.88 -0.02 3k0yA1 TYR 147 H 0.31 0.78 0.25 -0.55 8.29 9.08 3k0yA1 TYR 147 HA 0.09 0.21 0.83 -0.75 4.56 4.93 3k0yA1 TYR 147 HB2 0.22 -0.03 0.08 -0.04 3.06 3.29 3k0yA1 TYR 147 HB3 0.18 -0.02 0.20 -0.04 2.98 3.30 3k0yA1 TYR 147 HD2 0.07 -0.03 -0.12 -0.04 7.15 7.03 3k0yA1 TYR 147 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.67 3k0yA1 PHE 148 H -0.49 0.61 0.34 -0.55 8.34 8.25 3k0yA1 PHE 148 HA 0.02 0.25 1.06 -0.75 4.62 5.20 3k0yA1 PHE 148 HB2 0.05 0.02 0.03 -0.04 3.15 3.20 3k0yA1 PHE 148 HB3 -0.07 -0.02 -0.23 -0.04 3.06 2.70 3k0yA1 PHE 148 HD2 0.00 0.03 -0.29 -0.04 7.28 6.99 3k0yA1 PHE 148 HE2 0.06 -0.00 -0.32 -0.04 7.38 7.08 3k0yA1 PHE 148 HZ 0.34 -0.01 -0.19 -0.04 7.32 7.42 3k0yA1 GLU 149 H 0.21 0.53 0.43 -0.55 8.60 9.24 3k0yA1 GLU 149 HA -0.04 0.32 1.16 -0.75 4.29 4.98 3k0yA1 GLU 149 HB2 0.17 -0.08 0.09 -0.04 2.09 2.23 3k0yA1 GLU 149 HB3 0.13 0.02 0.07 -0.04 1.99 2.17 3k0yA1 GLU 149 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 3k0yA1 GLU 149 HG3 0.03 -0.03 -0.30 -0.04 2.34 2.00 3k0yA1 THR 150 H 0.23 0.58 0.38 -0.55 8.28 8.92 3k0yA1 THR 150 HA 0.04 0.05 0.51 -0.75 4.39 4.24 3k0yA1 THR 150 HB -0.05 0.07 -0.16 -0.04 4.32 4.14 3k0yA1 THR 150 HG23 -0.65 0.01 -0.24 -0.04 1.22 0.29 3k0yA1 LEU 151 H -0.10 0.24 0.17 -0.55 8.37 8.13 3k0yA1 LEU 151 HA 0.11 0.29 0.93 -0.75 4.35 4.93 3k0yA1 LEU 151 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 3k0yA1 LEU 151 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 3k0yA1 LEU 151 HG 0.06 -0.09 -0.19 -0.04 1.64 1.38 3k0yA1 LEU 151 HD13 0.05 0.01 -0.05 -0.04 0.93 0.89 3k0yA1 LEU 151 HD23 0.10 0.03 -0.29 -0.04 0.89 0.68 3k0yA1 TRP 152 H 0.33 0.70 0.37 -0.55 7.97 8.83 3k0yA1 TRP 152 HA 0.18 0.21 0.90 -0.75 4.62 5.15 3k0yA1 TRP 152 HB2 0.03 0.01 -0.07 -0.04 3.23 3.16 3k0yA1 TRP 152 HB3 -0.02 -0.13 0.06 -0.04 3.23 3.11 3k0yA1 TRP 152 HD1 0.02 0.09 -0.12 -0.04 7.22 7.18 3k0yA1 TRP 152 HE1 -0.07 0.31 -0.12 -0.04 10.20 10.28 3k0yA1 TRP 152 HE3 -0.51 -0.07 0.01 -0.04 7.59 6.98 3k0yA1 TRP 152 HZ2 -0.18 0.02 -0.33 -0.04 7.44 6.91 3k0yA1 TRP 152 HZ3 -0.35 -0.07 0.00 -0.04 7.13 6.67 3k0yA1 TRP 152 HH2 0.11 0.01 -0.12 -0.04 7.19 7.16 3k0yA1 GLY 153 H 0.28 -0.05 0.25 -0.55 8.43 8.37 3k0yA1 GLY 153 HA2 -0.02 0.08 0.89 -0.51 4.01 4.45 3k0yA1 GLY 153 HA3 -0.27 0.13 0.29 -0.51 4.01 3.65 3k0yA1 GLY 154 H 0.22 0.01 0.17 -0.55 8.43 8.28 3k0yA1 GLY 154 HA2 0.12 0.03 0.28 -0.51 4.01 3.93 3k0yA1 GLY 154 HA3 0.13 0.16 0.42 -0.51 4.01 4.21 3k0yA1 LYS 155 H 0.11 -0.07 -0.16 -0.55 8.42 7.75 3k0yA1 LYS 155 HA 0.08 0.19 0.65 -0.75 4.32 4.49 3k0yA1 LYS 155 HB2 0.06 0.06 -0.04 -0.04 1.87 1.91 3k0yA1 LYS 155 HB3 0.04 -0.06 0.08 -0.04 1.79 1.80 3k0yA1 LYS 155 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.15 3k0yA1 LYS 155 HG3 0.04 -0.01 0.00 -0.04 1.46 1.46 3k0yA1 LYS 155 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 3k0yA1 LYS 155 HD3 0.01 0.09 -0.12 -0.04 1.68 1.61 3k0yA1 LYS 155 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3k0yA1 LYS 155 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 3k0yA1 THR 156 H 0.17 0.05 0.10 -0.55 8.28 8.05 3k0yA1 THR 156 HA 0.09 0.19 0.94 -0.75 4.39 4.86 3k0yA1 THR 156 HB 0.14 0.03 -0.02 -0.04 4.32 4.43 3k0yA1 THR 156 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 3k0yA1 ALA 157 H 0.13 0.13 0.09 -0.55 8.40 8.20 3k0yA1 ALA 157 HA 0.29 -0.00 0.43 -0.75 4.34 4.31 3k0yA1 ALA 157 HB3 0.14 0.03 0.07 -0.04 1.41 1.60 3k0yA1 HIS 158 H 0.52 0.06 0.20 -0.55 8.41 8.64 3k0yA1 HIS 158 HA 0.21 0.26 0.87 -0.75 4.63 5.22 3k0yA1 HIS 158 HB2 0.40 -0.06 0.05 -0.04 3.26 3.61 3k0yA1 HIS 158 HB3 0.15 0.05 -0.08 -0.04 3.20 3.28 3k0yA1 HIS 158 HD2 0.23 0.18 -0.06 -0.04 6.97 7.28 3k0yA1 HIS 158 HE1 -0.59 0.35 0.11 -0.04 7.75 7.58 3k0yA1 PHE 159 H 0.24 0.54 0.31 -0.55 8.34 8.88 3k0yA1 PHE 159 HA 0.20 0.07 0.69 -0.75 4.62 4.83 3k0yA1 PHE 159 HB2 0.34 0.00 0.07 -0.04 3.15 3.51 3k0yA1 PHE 159 HB3 0.02 -0.01 0.16 -0.04 3.06 3.19 3k0yA1 PHE 159 HD2 0.14 0.10 0.02 -0.04 7.28 7.50 3k0yA1 PHE 159 HE2 0.07 -0.02 -0.07 -0.04 7.38 7.32 3k0yA1 PHE 159 HZ 0.15 -0.05 -0.05 -0.04 7.32 7.33 3k0yA1 ILE 160 H 0.20 0.22 0.15 -0.55 8.25 8.27 3k0yA1 ILE 160 HA -0.04 0.28 0.76 -0.75 4.18 4.42 3k0yA1 ILE 160 HB 0.21 -0.03 0.10 -0.04 1.89 2.13 3k0yA1 ILE 160 HG12 0.35 0.03 -0.21 -0.04 1.49 1.62 3k0yA1 ILE 160 HG13 0.40 -0.00 -0.11 -0.04 1.21 1.46 3k0yA1 ILE 160 HG23 0.31 0.01 -0.16 -0.04 0.93 1.05 3k0yA1 ILE 160 HD13 0.27 0.02 -0.27 -0.04 0.88 0.86 3k0yA1 ASN 161 H -0.24 0.69 0.34 -0.55 8.53 8.77 3k0yA1 ASN 161 HA 0.11 0.17 0.81 -0.75 4.76 5.10 3k0yA1 ASN 161 HB2 -0.45 0.01 -0.12 -0.04 2.88 2.28 3k0yA1 ASN 161 HB3 -0.49 -0.04 -0.08 -0.04 2.79 2.13 3k0yA1 ASN 161 HD21 -2.60 -0.02 -0.24 -0.04 7.03 4.12 3k0yA1 ASN 161 HD22 -0.79 0.06 -0.42 -0.04 7.74 6.55 3k0yA1 LEU 162 H -0.48 0.25 0.19 -0.55 8.37 7.78 3k0yA1 LEU 162 HA -0.41 0.36 0.97 -0.75 4.35 4.52 3k0yA1 LEU 162 HB2 -2.18 0.02 -0.11 -0.04 1.64 -0.68 3k0yA1 LEU 162 HB3 -0.87 -0.05 0.09 -0.04 1.64 0.77 3k0yA1 LEU 162 HG -0.31 0.02 -0.17 -0.04 1.64 1.13 3k0yA1 LEU 162 HD13 -0.21 0.04 -0.22 -0.04 0.93 0.49 3k0yA1 LEU 162 HD23 -0.24 -0.01 -0.13 -0.04 0.89 0.47 3k0yA1 ILE 163 H -0.24 0.61 0.32 -0.55 8.25 8.38 3k0yA1 ILE 163 HA -0.22 0.23 0.95 -0.75 4.18 4.38 3k0yA1 ILE 163 HB -0.19 -0.03 -0.08 -0.04 1.89 1.55 3k0yA1 ILE 163 HG12 -0.18 0.13 -0.02 -0.04 1.49 1.38 3k0yA1 ILE 163 HG13 -0.09 -0.05 -0.35 -0.04 1.21 0.68 3k0yA1 ILE 163 HG23 -0.74 0.00 -0.34 -0.04 0.93 -0.19 3k0yA1 ILE 163 HD13 -0.10 -0.02 -0.15 -0.04 0.88 0.58 3k0yA1 GLN 164 H -0.10 0.22 0.09 -0.55 8.47 8.14 3k0yA1 GLN 164 HA -0.07 0.39 1.01 -0.75 4.36 4.94 3k0yA1 GLN 164 HB2 -0.07 -0.09 0.20 -0.04 2.15 2.15 3k0yA1 GLN 164 HB3 -0.07 -0.06 -0.04 -0.04 2.02 1.81 3k0yA1 GLN 164 HG2 -0.10 0.26 0.00 -0.04 2.40 2.52 3k0yA1 GLN 164 HG3 -0.10 -0.09 -0.13 -0.04 2.39 2.02 3k0yA1 GLN 164 HE21 -0.14 -0.05 0.10 -0.04 6.97 6.84 3k0yA1 GLN 164 HE22 -0.15 0.61 0.22 -0.04 7.69 8.32 3k0yA1 PRO 165 HA -0.00 -0.00 0.43 -0.51 4.44 4.35 3k0yA1 PRO 165 HB2 0.01 0.02 -0.09 -0.04 2.28 2.17 3k0yA1 PRO 165 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 3k0yA1 PRO 165 HG2 -0.00 0.05 -0.03 -0.04 2.03 2.01 3k0yA1 PRO 165 HG3 0.03 0.04 -0.08 -0.04 2.03 1.99 3k0yA1 PRO 165 HD2 -0.03 0.43 0.16 -0.04 3.68 4.19 3k0yA1 PRO 165 HD3 -0.01 0.08 -0.06 -0.04 3.65 3.63 3k0yA1 ASP 166 H -0.03 0.29 -0.45 -0.55 8.40 7.66 3k0yA1 ASP 166 HA -0.02 0.07 0.59 -0.75 4.63 4.52 3k0yA1 ASP 166 HB2 -0.01 0.10 -0.18 -0.04 2.71 2.59 3k0yA1 ASP 166 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 3k0yA1 ALA 167 H -0.04 0.22 -0.00 -0.55 8.40 8.03 3k0yA1 ALA 167 HA -0.09 0.19 0.30 -0.75 4.34 3.98 3k0yA1 ALA 167 HB3 -0.06 0.03 0.10 -0.04 1.41 1.43 3k0yA1 GLU 168 H -0.03 0.01 -0.18 -0.55 8.60 7.85 3k0yA1 GLU 168 HA -0.04 0.14 0.49 -0.75 4.29 4.12 3k0yA1 ASN 169 H -0.03 0.04 -0.21 -0.55 8.53 7.78 3k0yA1 ASN 169 HA -0.01 0.19 0.68 -0.75 4.76 4.86 3k0yA1 ASN 169 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.85 3k0yA1 ASN 169 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 3k0yA1 ASN 169 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 3k0yA1 ASN 169 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 3k0yA1 ASP 170 H -0.05 0.24 -0.36 -0.55 8.40 7.69 3k0yA1 ASP 170 HA -0.00 0.12 0.69 -0.75 4.63 4.68 3k0yA1 ASP 170 HB2 -0.01 -0.04 -0.34 -0.04 2.71 2.28 3k0yA1 ASP 170 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 3k0yA1 PRO 171 HA -0.18 0.00 0.37 -0.51 4.44 4.12 3k0yA1 PRO 171 HB2 -0.68 0.02 0.06 -0.04 2.28 1.64 3k0yA1 PRO 171 HB3 -0.25 0.17 0.20 -0.04 2.02 2.10 3k0yA1 PRO 171 HG2 -0.55 0.02 0.02 -0.04 2.03 1.48 3k0yA1 PRO 171 HG3 -0.20 0.02 0.02 -0.04 2.03 1.82 3k0yA1 PRO 171 HD2 -0.05 0.12 -0.00 -0.04 3.68 3.71 3k0yA1 PRO 171 HD3 -0.08 0.16 -0.34 -0.04 3.65 3.34 3k0yA1 TYR 172 H -0.07 0.09 -0.32 -0.55 8.29 7.44 3k0yA1 TYR 172 HA -0.05 0.16 0.51 -0.75 4.56 4.43 3k0yA1 TYR 172 HB2 0.01 0.01 0.08 -0.04 3.06 3.11 3k0yA1 TYR 172 HB3 0.00 0.06 0.23 -0.04 2.98 3.23 3k0yA1 TYR 172 HD2 -0.00 0.00 -0.08 -0.04 7.15 7.03 3k0yA1 TYR 172 HE2 0.09 0.04 -0.14 -0.04 6.85 6.80 3k0yA1 THR 173 H -0.02 0.45 -0.37 -0.55 8.28 7.79 3k0yA1 THR 173 HA 0.01 0.16 1.00 -0.75 4.39 4.81 3k0yA1 THR 173 HB -0.01 0.05 0.13 -0.04 4.32 4.46 3k0yA1 THR 173 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 3k0yA1 LEU 174 H -0.03 0.83 0.43 -0.55 8.37 9.05 3k0yA1 LEU 174 HA -0.07 0.26 1.06 -0.75 4.35 4.85 3k0yA1 LEU 174 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.50 3k0yA1 LEU 174 HB3 -0.12 -0.02 0.03 -0.04 1.64 1.48 3k0yA1 LEU 174 HG -0.06 -0.06 -0.48 -0.04 1.64 1.01 3k0yA1 LEU 174 HD13 -0.11 -0.01 -0.16 -0.04 0.93 0.60 3k0yA1 LEU 174 HD23 -0.11 0.02 -0.19 -0.04 0.89 0.56 3k0yA1 GLU 175 H -0.08 0.61 0.37 -0.55 8.60 8.95 3k0yA1 GLU 175 HA -0.08 0.25 1.02 -0.75 4.29 4.72 3k0yA1 GLU 175 HB2 0.05 -0.10 0.05 -0.04 2.09 2.05 3k0yA1 GLU 175 HB3 0.25 0.08 -0.11 -0.04 1.99 2.17 3k0yA1 GLU 175 HG2 0.04 0.03 -0.07 -0.04 2.34 2.30 3k0yA1 GLU 175 HG3 0.04 -0.03 -0.28 -0.04 2.34 2.03 3k0yA1 PHE 176 H 0.06 0.84 0.31 -0.55 8.34 9.00 3k0yA1 PHE 176 HA -0.19 0.19 0.94 -0.75 4.62 4.80 3k0yA1 PHE 176 HB2 -0.08 -0.04 -0.01 -0.04 3.15 2.97 3k0yA1 PHE 176 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.11 3k0yA1 PHE 176 HD2 -0.05 -0.03 -0.12 -0.04 7.28 7.04 3k0yA1 PHE 176 HE2 -0.14 -0.05 -0.19 -0.04 7.38 6.96 3k0yA1 PHE 176 HZ -1.05 -0.04 -0.19 -0.04 7.32 6.00 3k0yA1 ARG 177 H -0.46 0.78 0.36 -0.55 8.46 8.59 3k0yA1 ARG 177 HA -0.05 0.11 0.75 -0.75 4.34 4.39 3k0yA1 ARG 177 HB2 -0.28 -0.08 -0.02 -0.04 1.90 1.48 3k0yA1 ARG 177 HB3 -0.08 0.20 -0.15 -0.04 1.80 1.72 3k0yA1 ARG 177 HG2 0.04 -0.07 -0.71 -0.04 1.67 0.90 3k0yA1 ARG 177 HG3 -0.17 -0.10 -0.23 -0.04 1.67 1.13 3k0yA1 ARG 177 HD2 -0.01 0.10 -0.24 -0.04 3.22 3.03 3k0yA1 ARG 177 HD3 0.20 0.07 -0.18 -0.04 3.22 3.27 3k0yA1 HIS 178 H -0.09 0.24 0.06 -0.55 8.41 8.07 3k0yA1 HIS 178 HA -0.25 0.24 0.87 -0.75 4.63 4.73 3k0yA1 HIS 178 HB2 -0.45 -0.02 -0.16 -0.04 3.26 2.59 3k0yA1 HIS 178 HB3 -0.19 0.12 0.03 -0.04 3.20 3.11 3k0yA1 HIS 178 HD2 0.03 0.00 -0.19 -0.04 6.97 6.77 3k0yA1 HIS 178 HE1 -0.18 -0.01 -0.08 -0.04 7.75 7.43 3k0yA1 ASN 179 H -0.21 0.67 0.27 -0.55 8.53 8.71 3k0yA1 ASN 179 HA -0.52 -0.04 0.96 -0.75 4.76 4.41 3k0yA1 ASN 179 HB2 -0.22 0.27 -0.23 -0.04 2.88 2.66 3k0yA1 ASN 179 HB3 -0.59 -0.09 0.18 -0.04 2.79 2.25 3k0yA1 ASN 179 HD21 -0.28 0.05 -0.08 -0.04 7.03 6.69 3k0yA1 ASN 179 HD22 -0.18 0.33 -0.36 -0.04 7.74 7.50 3k0yA1 ALA 180 H -0.68 0.16 0.10 -0.55 8.40 7.43 3k0yA1 ALA 180 HA -1.11 0.13 0.69 -0.75 4.34 3.30 3k0yA1 ALA 180 HB3 -0.57 0.04 0.04 -0.04 1.41 0.88 3k0yA1 TYR 181 H -0.62 -0.00 -0.13 -0.55 8.29 6.98 3k0yA1 TYR 181 HA -0.12 0.04 0.29 -0.75 4.56 4.02 3k0yA1 TYR 181 HB2 -0.08 0.09 -0.03 -0.04 3.06 2.99 3k0yA1 TYR 181 HB3 -0.07 -0.02 0.14 -0.04 2.98 2.98 3k0yA1 TYR 181 HD2 -0.06 0.08 -0.10 -0.04 7.15 7.03 3k0yA1 TYR 181 HE2 -0.04 0.03 -0.00 -0.04 6.85 6.80 3k0yA1 ASP 182 H 0.11 0.11 0.14 -0.55 8.40 8.21 3k0yA1 ASP 182 HA -0.02 0.20 0.71 -0.75 4.63 4.77 3k0yA1 ASP 182 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 3k0yA1 ASP 182 HB3 0.01 -0.02 0.02 -0.04 2.70 2.67 3k0yA1 ASP 183 H -0.02 0.57 -0.17 -0.55 8.40 8.23 3k0yA1 ASP 183 HA 0.02 -0.06 0.47 -0.75 4.63 4.30 3k0yA1 ASP 183 HB2 0.10 0.22 0.21 -0.04 2.71 3.19 3k0yA1 ASP 183 HB3 0.03 0.04 0.11 -0.04 2.70 2.83 3k0yA1 PRO 184 HA -0.15 0.09 0.45 -0.51 4.44 4.32 3k0yA1 PRO 184 HB2 -1.61 -0.02 -0.06 -0.04 2.28 0.55 3k0yA1 PRO 184 HB3 -0.40 0.04 0.07 -0.04 2.02 1.69 3k0yA1 PRO 184 HG2 -0.36 0.06 0.08 -0.04 2.03 1.76 3k0yA1 PRO 184 HG3 -0.12 0.08 0.10 -0.04 2.03 2.05 3k0yA1 PRO 184 HD2 -0.13 -0.15 0.19 -0.04 3.68 3.54 3k0yA1 PRO 184 HD3 -0.06 0.24 0.27 -0.04 3.65 4.06 3k0yA1 GLN 185 H -0.09 0.15 -0.00 -0.55 8.47 7.98 3k0yA1 GLN 185 HA 0.02 0.10 0.42 -0.75 4.36 4.14 3k0yA1 GLN 185 HB2 0.04 -0.01 0.17 -0.04 2.15 2.31 3k0yA1 GLN 185 HB3 0.04 -0.02 0.03 -0.04 2.02 2.02 3k0yA1 GLN 185 HG2 -0.03 0.15 -0.23 -0.04 2.40 2.24 3k0yA1 GLN 185 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.27 3k0yA1 GLN 185 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 3k0yA1 GLN 185 HE22 -0.05 0.08 -0.06 -0.04 7.69 7.62 3k0yA1 TYR 186 H 0.07 0.50 -0.11 -0.55 8.29 8.21 3k0yA1 TYR 186 HA 0.07 0.08 0.58 -0.75 4.56 4.54 3k0yA1 TYR 186 HB2 0.11 0.09 0.20 -0.04 3.06 3.42 3k0yA1 TYR 186 HB3 0.07 -0.03 0.01 -0.04 2.98 2.99 3k0yA1 TYR 186 HD2 0.07 0.05 -0.06 -0.04 7.15 7.17 3k0yA1 TYR 186 HE2 0.05 0.02 0.01 -0.04 6.85 6.90 3k0yA1 THR 187 H 0.26 0.50 0.27 -0.55 8.28 8.77 3k0yA1 THR 187 HA 0.16 0.18 0.69 -0.75 4.39 4.66 3k0yA1 THR 187 HB 0.13 0.14 0.11 -0.04 4.32 4.65 3k0yA1 THR 187 HG23 0.10 -0.00 -0.07 -0.04 1.22 1.21 3k0yA1 ILE 188 H 0.14 0.13 0.15 -0.55 8.25 8.12 3k0yA1 ILE 188 HA 0.22 0.28 0.84 -0.75 4.18 4.77 3k0yA1 ILE 188 HB 0.12 -0.03 0.10 -0.04 1.89 2.04 3k0yA1 ILE 188 HG12 0.12 0.02 -0.06 -0.04 1.49 1.53 3k0yA1 ILE 188 HG13 0.11 -0.02 0.06 -0.04 1.21 1.32 3k0yA1 ILE 188 HG23 0.14 0.00 -0.04 -0.04 0.93 0.99 3k0yA1 ILE 188 HD13 0.10 0.00 -0.03 -0.04 0.88 0.91 3k0yA1 GLY 189 H 0.50 0.61 0.37 -0.55 8.43 9.37 3k0yA1 GLY 189 HA2 0.01 0.08 0.58 -0.51 4.01 4.17 3k0yA1 GLY 189 HA3 -0.17 0.03 0.30 -0.51 4.01 3.66 3k0yA1 ALA 190 H -0.13 0.12 0.17 -0.55 8.40 8.01 3k0yA1 ALA 190 HA -0.28 0.32 1.10 -0.75 4.34 4.73 3k0yA1 ALA 190 HB3 -0.37 -0.01 0.06 -0.04 1.41 1.05 3k0yA1 GLY 191 H -0.88 0.71 0.40 -0.55 8.43 8.11 3k0yA1 GLY 191 HA2 -0.29 0.09 0.64 -0.51 4.01 3.94 3k0yA1 GLY 191 HA3 -0.50 0.04 0.30 -0.51 4.01 3.34 3k0yA1 ARG 192 H -0.05 0.18 0.22 -0.55 8.46 8.25 3k0yA1 ARG 192 HA 0.07 0.40 1.15 -0.75 4.34 5.22 3k0yA1 ARG 192 HB2 0.05 -0.07 0.12 -0.04 1.90 1.96 3k0yA1 ARG 192 HB3 0.08 0.05 0.05 -0.04 1.80 1.94 3k0yA1 ARG 192 HG2 0.31 0.10 0.02 -0.04 1.67 2.07 3k0yA1 ARG 192 HG3 0.14 -0.10 -0.22 -0.04 1.67 1.44 3k0yA1 ARG 192 HD2 0.11 -0.03 -0.05 -0.04 3.22 3.22 3k0yA1 ARG 192 HD3 0.16 0.01 -0.07 -0.04 3.22 3.29 3k0yA1 VAL 193 H 0.03 0.64 0.40 -0.55 8.24 8.76 3k0yA1 VAL 193 HA -0.09 0.24 0.64 -0.75 4.13 4.17 3k0yA1 VAL 193 HB 0.14 -0.00 -0.19 -0.04 2.12 2.02 3k0yA1 VAL 193 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.78 3k0yA1 VAL 193 HG23 -0.54 0.01 -0.09 -0.04 0.95 0.28 3k0yA1 ALA 194 H -0.30 0.71 0.34 -0.55 8.40 8.61 3k0yA1 ALA 194 HA -0.23 0.33 0.85 -0.75 4.34 4.53 3k0yA1 ALA 194 HB3 -0.24 -0.02 -0.06 -0.04 1.41 1.05 3k0yA1 PHE 195 H 0.09 0.66 0.26 -0.55 8.34 8.80 3k0yA1 PHE 195 HA 0.08 0.36 1.03 -0.75 4.62 5.34 3k0yA1 PHE 195 HB2 -0.02 -0.05 0.09 -0.04 3.15 3.12 3k0yA1 PHE 195 HB3 -0.01 0.01 -0.09 -0.04 3.06 2.93 3k0yA1 PHE 195 HD2 -0.01 0.10 -0.19 -0.04 7.28 7.13 3k0yA1 PHE 195 HE2 0.07 0.04 -0.19 -0.04 7.38 7.27 3k0yA1 PHE 195 HZ 0.22 -0.00 -0.40 -0.04 7.32 7.10 3k0yA1 ASN 196 H 0.19 0.62 0.30 -0.55 8.53 9.09 3k0yA1 ASN 196 HA -0.45 0.12 0.57 -0.75 4.76 4.26 3k0yA1 ASN 196 HB2 0.09 0.11 0.05 -0.04 2.88 3.09 3k0yA1 ASN 196 HB3 0.02 -0.08 0.18 -0.04 2.79 2.86 3k0yA1 ASN 196 HD21 -0.06 -0.00 0.00 -0.04 7.03 6.93 3k0yA1 ASN 196 HD22 0.04 0.08 -0.01 -0.04 7.74 7.82 3k0yA1 LEU 197 H -0.20 0.76 0.43 -0.55 8.37 8.81 3k0yA1 LEU 197 HA -0.08 0.12 0.75 -0.75 4.35 4.38 3k0yA1 LEU 197 HB2 -0.05 0.13 0.03 -0.04 1.64 1.71 3k0yA1 LEU 197 HB3 -0.29 -0.05 0.10 -0.04 1.64 1.35 3k0yA1 LEU 197 HG -0.06 0.08 -0.04 -0.04 1.64 1.57 3k0yA1 LEU 197 HD13 -0.22 -0.01 -0.26 -0.04 0.93 0.39 3k0yA1 LEU 197 HD23 -0.12 -0.00 -0.17 -0.04 0.89 0.56 3k0yA1 SER 198 H -0.08 0.10 -0.26 -0.55 8.46 7.67 3k0yA1 SER 198 HA 0.04 0.12 0.24 -0.75 4.49 4.13 3k0yA1 SER 198 HB2 -0.01 0.02 0.11 -0.04 3.95 4.04 3k0yA1 SER 198 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 3k0yA1 SER 199 H -0.02 0.04 -0.49 -0.55 8.46 7.45 3k0yA1 SER 199 HA -0.00 0.10 0.59 -0.75 4.49 4.43 3k0yA1 SER 199 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 3k0yA1 SER 199 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 3k0yA1 LEU 200 H 0.00 0.46 -0.22 -0.55 8.37 8.06 3k0yA1 LEU 200 HA -0.07 0.07 0.59 -0.75 4.35 4.20 3k0yA1 LEU 200 HB2 0.10 0.04 0.01 -0.04 1.64 1.74 3k0yA1 LEU 200 HB3 0.11 0.04 -0.03 -0.04 1.64 1.71 3k0yA1 LEU 200 HG -0.12 -0.08 0.02 -0.04 1.64 1.42 3k0yA1 LEU 200 HD13 -0.35 -0.02 -0.07 -0.04 0.93 0.45 3k0yA1 LEU 200 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.69 3k0yA1 PRO 201 HA 0.03 0.02 0.41 -0.51 4.44 4.39 3k0yA1 PRO 201 HB2 0.05 0.06 -0.06 -0.04 2.28 2.29 3k0yA1 PRO 201 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 3k0yA1 PRO 201 HG2 -0.30 0.00 0.05 -0.04 2.03 1.75 3k0yA1 PRO 201 HG3 -0.13 0.04 0.10 -0.04 2.03 2.00 3k0yA1 PRO 201 HD2 -0.42 0.07 0.07 -0.04 3.68 3.35 3k0yA1 PRO 201 HD3 -0.20 0.14 0.22 -0.04 3.65 3.77 3k0yA1 ASP 202 H 0.06 0.05 0.16 -0.55 8.40 8.13 3k0yA1 ASP 202 HA 0.09 0.08 0.44 -0.75 4.63 4.49 3k0yA1 ASP 202 HB2 0.04 0.06 0.19 -0.04 2.71 2.96 3k0yA1 ASP 202 HB3 0.04 -0.02 0.14 -0.04 2.70 2.81 3k0yA1 THR 203 H 0.04 0.09 0.23 -0.55 8.28 8.09 3k0yA1 THR 203 HA 0.09 0.20 0.74 -0.75 4.39 4.66 3k0yA1 THR 203 HB -0.08 0.06 0.18 -0.04 4.32 4.44 3k0yA1 THR 203 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 3k0yA1 LYS 204 H 0.02 -0.00 -0.49 -0.55 8.42 7.39 3k0yA1 LYS 204 HA 0.00 0.04 0.25 -0.75 4.32 3.86 3k0yA1 LYS 204 HB2 -0.01 0.02 0.45 -0.04 1.87 2.29 3k0yA1 LYS 204 HB3 -0.00 -0.02 0.15 -0.04 1.79 1.88 3k0yA1 LYS 204 HG2 0.02 0.17 -0.58 -0.04 1.46 1.03 3k0yA1 LYS 204 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 3k0yA1 LYS 204 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 3k0yA1 LYS 204 HD3 0.03 -0.06 -0.22 -0.04 1.68 1.38 3k0yA1 LYS 204 HE2 0.03 -0.01 -0.09 -0.04 2.99 2.88 3k0yA1 LYS 204 HE3 0.03 0.15 -0.13 -0.04 2.99 3.00 3k0yA1 GLY 205 H -0.02 0.17 0.05 -0.55 8.43 8.09 3k0yA1 GLY 205 HA2 -0.05 0.09 0.72 -0.51 4.01 4.25 3k0yA1 GLY 205 HA3 -0.03 0.00 0.37 -0.51 4.01 3.84 3k0yA1 GLU 206 H -0.04 0.35 -0.10 -0.55 8.60 8.26 3k0yA1 GLU 206 HA -0.04 0.11 0.81 -0.75 4.29 4.41 3k0yA1 GLU 206 HB2 -0.03 0.20 0.17 -0.04 2.09 2.39 3k0yA1 GLU 206 HB3 -0.04 0.10 -0.01 -0.04 1.99 2.00 3k0yA1 GLU 206 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 3k0yA1 GLU 206 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 3k0yA1 THR 207 H -0.05 0.12 0.15 -0.55 8.28 7.94 3k0yA1 THR 207 HA -0.12 0.25 0.81 -0.75 4.39 4.59 3k0yA1 THR 207 HB -0.04 -0.02 0.08 -0.04 4.32 4.29 3k0yA1 THR 207 HG23 -0.04 0.01 -0.16 -0.04 1.22 0.98 3k0yA1 VAL 208 H -0.11 0.66 0.36 -0.55 8.24 8.61 3k0yA1 VAL 208 HA -0.10 0.16 0.93 -0.75 4.13 4.37 3k0yA1 VAL 208 HB -0.32 -0.03 0.10 -0.04 2.12 1.83 3k0yA1 VAL 208 HG13 -0.23 0.01 -0.17 -0.04 0.97 0.54 3k0yA1 VAL 208 HG23 -0.66 0.06 -0.20 -0.04 0.95 0.11 3k0yA1 ASP 209 H -0.07 0.14 0.16 -0.55 8.40 8.09 3k0yA1 ASP 209 HA 0.00 0.21 0.81 -0.75 4.63 4.90 3k0yA1 ASP 209 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 3k0yA1 ASP 209 HB3 0.02 0.03 -0.09 -0.04 2.70 2.61 3k0yA1 LEU 210 H 0.04 0.90 0.39 -0.55 8.37 9.15 3k0yA1 LEU 210 HA 0.07 0.34 0.92 -0.75 4.35 4.92 3k0yA1 LEU 210 HB2 0.04 -0.03 -0.11 -0.04 1.64 1.50 3k0yA1 LEU 210 HB3 0.04 -0.09 0.04 -0.04 1.64 1.58 3k0yA1 LEU 210 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 3k0yA1 LEU 210 HD13 -0.04 0.04 -0.05 -0.04 0.93 0.83 3k0yA1 LEU 210 HD23 -0.13 -0.02 -0.17 -0.04 0.89 0.53 3k0yA1 VAL 211 H 0.05 0.68 0.36 -0.55 8.24 8.78 3k0yA1 VAL 211 HA 0.03 0.20 0.94 -0.75 4.13 4.55 3k0yA1 VAL 211 HB 0.02 -0.01 0.21 -0.04 2.12 2.29 3k0yA1 VAL 211 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 3k0yA1 VAL 211 HG23 0.03 -0.00 -0.15 -0.04 0.95 0.78 3k0yA1 VAL 212 H 0.05 0.73 0.33 -0.55 8.24 8.79 3k0yA1 VAL 212 HA -0.03 0.24 1.02 -0.75 4.13 4.61 3k0yA1 VAL 212 HB 0.07 -0.04 0.10 -0.04 2.12 2.22 3k0yA1 VAL 212 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 3k0yA1 VAL 212 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.66 3k0yA1 ASN 213 H -0.11 0.70 0.32 -0.55 8.53 8.90 3k0yA1 ASN 213 HA -0.32 0.26 1.01 -0.75 4.76 4.96 3k0yA1 ASN 213 HB2 -0.28 0.02 0.21 -0.04 2.88 2.79 3k0yA1 ASN 213 HB3 -0.65 0.00 0.09 -0.04 2.79 2.20 3k0yA1 ASN 213 HD21 -0.07 -0.04 -0.08 -0.04 7.03 6.80 3k0yA1 ASN 213 HD22 -0.08 0.06 -0.05 -0.04 7.74 7.63 3k0yA1 TYR 214 H -0.85 0.68 0.43 -0.55 8.29 8.00 3k0yA1 TYR 214 HA -0.48 0.26 0.58 -0.75 4.56 4.16 3k0yA1 TYR 214 HB2 0.09 0.02 0.04 -0.04 3.06 3.17 3k0yA1 TYR 214 HB3 0.03 0.03 -0.08 -0.04 2.98 2.93 3k0yA1 TYR 214 HD2 -0.13 0.08 -0.33 -0.04 7.15 6.73 3k0yA1 TYR 214 HE2 -0.54 -0.04 -0.22 -0.04 6.85 6.01 3k0yA1 TRP 215 H 0.26 0.27 0.14 -0.55 7.97 8.10 3k0yA1 TRP 215 HA -0.13 0.14 0.94 -0.75 4.62 4.81 3k0yA1 TRP 215 HB2 -0.03 0.05 -0.03 -0.04 3.23 3.18 3k0yA1 TRP 215 HB3 -0.04 0.08 -0.06 -0.04 3.23 3.16 3k0yA1 TRP 215 HD1 -0.08 -0.07 -0.10 -0.04 7.22 6.93 3k0yA1 TRP 215 HE1 -0.07 -0.03 -0.02 -0.04 10.20 10.04 3k0yA1 TRP 215 HE3 -0.05 0.08 -0.01 -0.04 7.59 7.56 3k0yA1 TRP 215 HZ2 -0.06 -0.03 -0.08 -0.04 7.44 7.24 3k0yA1 TRP 215 HZ3 -0.08 0.06 -0.22 -0.04 7.13 6.85 3k0yA1 TRP 215 HH2 -0.06 -0.04 -0.13 -0.04 7.19 6.93 3k0yA1 THR 216 H 0.06 0.52 0.20 -0.55 8.28 8.51 3k0yA1 THR 216 HA 0.13 0.28 1.00 -0.75 4.39 5.05 3k0yA1 THR 216 HB 0.06 -0.09 0.21 -0.04 4.32 4.46 3k0yA1 THR 216 HG23 0.02 0.07 -0.12 -0.04 1.22 1.15 3k0yA1 SER 217 H 0.06 0.20 0.15 -0.55 8.46 8.33 3k0yA1 SER 217 HA 0.05 0.13 0.50 -0.75 4.49 4.42 3k0yA1 SER 217 HB2 0.04 0.03 0.09 -0.04 3.95 4.06 3k0yA1 SER 217 HB3 0.05 0.03 0.09 -0.04 3.93 4.07 3k0yA1 GLU 218 H 0.02 0.06 -0.21 -0.55 8.60 7.92 3k0yA1 GLU 218 HA 0.01 0.21 0.83 -0.75 4.29 4.60 3k0yA1 GLU 218 HB2 -0.00 0.02 0.17 -0.04 2.09 2.24 3k0yA1 GLU 218 HB3 0.01 -0.01 0.02 -0.04 1.99 1.97 3k0yA1 GLU 218 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 3k0yA1 GLU 218 HG3 -0.03 0.06 -0.06 -0.04 2.34 2.27 3k0yA1 GLY 219 H 0.04 0.35 -0.43 -0.55 8.43 7.86 3k0yA1 GLY 219 HA2 0.11 0.04 0.27 -0.51 4.01 3.92 3k0yA1 GLY 219 HA3 0.03 0.15 0.51 -0.51 4.01 4.19 3k0yA1 LYS 220 H 0.12 0.09 0.18 -0.55 8.42 8.25 3k0yA1 LYS 220 HA -0.56 0.16 0.70 -0.75 4.32 3.87 3k0yA1 LYS 220 HB2 0.33 -0.05 0.15 -0.04 1.87 2.26 3k0yA1 LYS 220 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.81 3k0yA1 LYS 220 HG2 -0.49 0.11 -0.07 -0.04 1.46 0.97 3k0yA1 LYS 220 HG3 -0.80 -0.00 0.01 -0.04 1.46 0.63 3k0yA1 LYS 220 HD2 0.20 -0.03 -0.01 -0.04 1.69 1.80 3k0yA1 LYS 220 HD3 -0.05 -0.02 -0.07 -0.04 1.68 1.50 3k0yA1 LYS 220 HE2 -0.12 0.00 -0.06 -0.04 2.99 2.77 3k0yA1 LYS 220 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.89 3k0yA1 GLN 221 H -0.88 0.65 0.48 -0.55 8.47 8.17 3k0yA1 GLN 221 HA -0.38 0.16 0.81 -0.75 4.36 4.20 3k0yA1 GLN 221 HB2 -1.16 0.02 -0.13 -0.04 2.15 0.83 3k0yA1 GLN 221 HB3 -0.44 -0.02 0.14 -0.04 2.02 1.66 3k0yA1 GLN 221 HG2 -0.59 0.06 -0.12 -0.04 2.40 1.70 3k0yA1 GLN 221 HG3 -0.60 -0.03 -0.08 -0.04 2.39 1.64 3k0yA1 GLN 221 HE21 -0.12 -0.03 -0.06 -0.04 6.97 6.72 3k0yA1 GLN 221 HE22 -0.24 0.04 0.05 -0.04 7.69 7.49 3k0yA1 ALA 222 H -0.39 0.25 0.22 -0.55 8.40 7.93 3k0yA1 ALA 222 HA -0.23 0.27 0.89 -0.75 4.34 4.52 3k0yA1 ALA 222 HB3 -0.12 -0.01 -0.11 -0.04 1.41 1.13 3k0yA1 TYR 223 H 0.07 0.66 0.33 -0.55 8.29 8.80 3k0yA1 TYR 223 HA 0.05 0.13 0.82 -0.75 4.56 4.81 3k0yA1 TYR 223 HB2 0.06 0.06 0.08 -0.04 3.06 3.21 3k0yA1 TYR 223 HB3 0.05 0.00 0.00 -0.04 2.98 2.99 3k0yA1 TYR 223 HD2 -0.02 0.02 0.06 -0.04 7.15 7.18 3k0yA1 TYR 223 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 3k0yA1 LYS 224 H 0.18 0.19 0.15 -0.55 8.42 8.39 3k0yA1 LYS 224 HA 0.07 0.34 1.13 -0.75 4.32 5.11 3k0yA1 LYS 224 HB2 0.07 -0.04 0.15 -0.04 1.87 2.01 3k0yA1 LYS 224 HB3 0.05 0.03 -0.06 -0.04 1.79 1.77 3k0yA1 LYS 224 HG2 0.04 0.04 -0.12 -0.04 1.46 1.39 3k0yA1 LYS 224 HG3 0.06 -0.05 -0.15 -0.04 1.46 1.27 3k0yA1 LYS 224 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 3k0yA1 LYS 224 HD3 0.03 0.02 -0.08 -0.04 1.68 1.61 3k0yA1 LYS 224 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 3k0yA1 LYS 224 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.86 3k0yA1 LEU 225 H 0.06 0.82 0.40 -0.55 8.37 9.10 3k0yA1 LEU 225 HA 0.05 0.16 1.01 -0.75 4.35 4.81 3k0yA1 LEU 225 HB2 0.07 0.01 -0.07 -0.04 1.64 1.61 3k0yA1 LEU 225 HB3 0.08 0.00 0.11 -0.04 1.64 1.79 3k0yA1 LEU 225 HG 0.07 -0.01 -0.29 -0.04 1.64 1.37 3k0yA1 LEU 225 HD13 0.07 0.01 -0.19 -0.04 0.93 0.77 3k0yA1 LEU 225 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 3k0yA1 LYS 226 H 0.05 0.14 0.22 -0.55 8.42 8.27 3k0yA1 LYS 226 HA 0.03 0.25 0.81 -0.75 4.32 4.65 3k0yA1 LYS 226 HB2 0.03 -0.02 0.13 -0.04 1.87 1.98 3k0yA1 LYS 226 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 3k0yA1 LYS 226 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.37 3k0yA1 LYS 226 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 3k0yA1 LYS 226 HD2 -0.01 0.01 -0.10 -0.04 1.69 1.55 3k0yA1 LYS 226 HD3 0.01 0.05 -0.15 -0.04 1.68 1.55 3k0yA1 LYS 226 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 3k0yA1 LYS 226 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.89 3k0yA1 TYR 227 H 0.04 0.69 0.32 -0.55 8.29 8.79 3k0yA1 TYR 227 HA -0.02 0.10 0.75 -0.75 4.56 4.64 3k0yA1 TYR 227 HB2 -0.01 0.02 -0.26 -0.04 3.06 2.76 3k0yA1 TYR 227 HB3 -0.10 0.02 -0.09 -0.04 2.98 2.76 3k0yA1 TYR 227 HD2 -0.05 -0.01 -0.17 -0.04 7.15 6.88 3k0yA1 TYR 227 HE2 0.05 0.01 -0.19 -0.04 6.85 6.69 3k0yA1 ASN 228 H -0.48 0.29 0.05 -0.55 8.53 7.85 3k0yA1 ASN 228 HA -0.34 0.31 0.86 -0.75 4.76 4.83 3k0yA1 ASN 228 HB2 -0.15 -0.04 -0.24 -0.04 2.88 2.41 3k0yA1 ASN 228 HB3 -0.18 0.06 -0.03 -0.04 2.79 2.60 3k0yA1 ASN 228 HD21 -0.07 0.41 -0.51 -0.04 7.03 6.81 3k0yA1 ASN 228 HD22 -0.08 -0.07 -0.40 -0.04 7.74 7.15 3k0yA1 SER 229 H -0.29 0.18 0.08 -0.55 8.46 7.88 3k0yA1 SER 229 HA -0.29 0.11 0.38 -0.75 4.49 3.94 3k0yA1 SER 229 HB2 -0.05 0.10 0.14 -0.04 3.95 4.10 3k0yA1 SER 229 HB3 -0.00 0.05 0.09 -0.04 3.93 4.02 3k0yA1 ASP 230 H -0.14 0.08 -0.32 -0.55 8.40 7.48 3k0yA1 ASP 230 HA -0.04 0.10 0.77 -0.75 4.63 4.71 3k0yA1 ASP 230 HB2 -0.05 0.08 0.11 -0.04 2.71 2.81 3k0yA1 ASP 230 HB3 -0.06 -0.00 0.11 -0.04 2.70 2.71 3k0yA1 LYS 231 H -0.03 0.24 0.08 -0.55 8.42 8.16 3k0yA1 LYS 231 HA -0.02 0.07 0.28 -0.75 4.32 3.90 3k0yA1 LYS 231 HB2 0.01 -0.06 0.05 -0.04 1.87 1.82 3k0yA1 LYS 231 HB3 0.02 0.04 -0.07 -0.04 1.79 1.75 3k0yA1 LYS 231 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 3k0yA1 LYS 231 HG3 0.01 0.05 0.05 -0.04 1.46 1.52 3k0yA1 LYS 231 HD2 0.04 0.03 -0.05 -0.04 1.69 1.67 3k0yA1 LYS 231 HD3 0.06 -0.15 -0.22 -0.04 1.68 1.33 3k0yA1 LYS 231 HE2 0.01 0.03 -0.11 -0.04 2.99 2.88 3k0yA1 LYS 231 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 3k0yA1 THR 232 H -0.01 0.02 -0.17 -0.55 8.28 7.58 3k0yA1 THR 232 HA -0.01 0.08 0.42 -0.75 4.39 4.14 3k0yA1 THR 232 HB -0.02 -0.09 -0.03 -0.04 4.32 4.14 3k0yA1 THR 232 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.94 3k0yA1 LYS 233 H -0.03 0.22 -0.43 -0.55 8.42 7.62 3k0yA1 LYS 233 HA -0.02 0.07 0.04 -0.75 4.32 3.66 3k0yA1 LYS 233 HB2 -0.05 0.04 -0.00 -0.04 1.87 1.82 3k0yA1 LYS 233 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.72 3k0yA1 LYS 233 HG2 -0.03 -0.14 -0.04 -0.04 1.46 1.21 3k0yA1 LYS 233 HG3 -0.05 0.00 0.02 -0.04 1.46 1.39 3k0yA1 LYS 233 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.60 3k0yA1 LYS 233 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 3k0yA1 LYS 233 HE2 -0.03 -0.08 0.10 -0.04 2.99 2.94 3k0yA1 LYS 233 HE3 -0.03 0.11 0.09 -0.04 2.99 3.11 3k0yA1 ASN 248 HA 0.00 0.01 0.19 -0.75 4.76 4.21 3k0yA1 ASN 248 HB2 0.01 0.05 0.07 -0.04 2.88 2.96 3k0yA1 ASN 248 HB3 0.01 -0.12 -0.01 -0.04 2.79 2.63 3k0yA1 ASN 248 HD21 -0.00 0.02 0.06 -0.04 7.03 7.07 3k0yA1 ASN 248 HD22 0.00 0.02 0.06 -0.04 7.74 7.78 3k0yA1 ILE 249 H 0.01 0.10 0.15 -0.55 8.25 7.96 3k0yA1 ILE 249 HA 0.02 0.17 0.09 -0.75 4.18 3.70 3k0yA1 ILE 249 HB 0.00 -0.03 0.12 -0.04 1.89 1.94 3k0yA1 ILE 249 HG12 0.00 -0.10 0.10 -0.04 1.49 1.45 3k0yA1 ILE 249 HG13 -0.00 0.19 0.13 -0.04 1.21 1.48 3k0yA1 ILE 249 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 3k0yA1 ILE 249 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 3k0yA1 THR 250 H 0.03 -0.03 0.04 -0.55 8.28 7.77 3k0yA1 THR 250 HA 0.08 0.00 0.90 -0.75 4.39 4.62 3k0yA1 THR 250 HB 0.05 0.00 0.07 -0.04 4.32 4.40 3k0yA1 THR 250 HG23 0.08 0.04 0.07 -0.04 1.22 1.37 3k0yA1 ASP 251 H 0.02 0.07 -0.33 -0.55 8.40 7.62 3k0yA1 ASP 251 HA 0.02 0.16 0.42 -0.75 4.63 4.48 3k0yA1 ASP 251 HB2 0.01 0.16 0.03 -0.04 2.71 2.87 3k0yA1 ASP 251 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 3k0yA1 LYS 253 HA 0.02 0.02 0.06 -0.75 4.32 3.65 3k0yA1 LYS 253 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 3k0yA1 LYS 253 HB3 0.02 0.05 -0.00 -0.04 1.79 1.81 3k0yA1 LYS 253 HG2 0.01 0.02 -0.07 -0.04 1.46 1.39 3k0yA1 LYS 253 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 3k0yA1 LYS 253 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3k0yA1 LYS 253 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 3k0yA1 LYS 253 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3k0yA1 LYS 253 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94