============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 8 0.840 2.553 -11.905 -3.219 -99.200 -91.000 TYR 12 0.840 17.627 -3.719 -2.961 -99.200 -91.000 PHE 14 1.000 21.433 -3.066 -7.750 -99.200 -91.000 TYR 41 0.840 -7.428 5.336 -3.758 -99.200 -91.000 PHE 45 1.000 -0.404 8.760 0.928 -99.200 -91.000 PHE 54 1.000 4.356 4.941 -7.791 -99.200 -91.000 HIS 59 0.900 -8.128 -4.057 -6.030 -99.200 -91.000 PHE 67 1.000 -5.259 -3.812 -3.143 -99.200 -91.000 PHE 71 1.000 -0.119 -0.269 -4.897 -99.200 -91.000 PHE 73 1.000 5.678 2.644 -1.073 -99.200 -91.000 TYR 77 0.840 20.897 0.332 -2.184 -99.200 -91.000 TYR 90 0.840 -9.396 7.733 0.445 -99.200 -91.000 PHE 92 1.000 -14.326 6.957 -6.855 -99.200 -91.000 PHE 95 1.000 -24.572 10.567 -3.969 -99.200 -91.000 HIS 98 0.900 -13.268 10.443 -1.218 -99.200 -91.000 PHE 104 1.000 2.016 -1.551 4.564 -99.200 -91.000 PHE 113 1.000 12.389 -3.146 1.080 -99.200 -91.000 HIS 115 0.900 16.981 -12.226 -2.010 -99.200 -91.000 TRP 120 1.040 2.049 -14.386 6.276 -99.200 -91.000 TRP6 120 1.020 2.523 -14.600 3.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k45A16 GLU 1 HA 0.01 0.00 0.24 -0.75 4.29 3.79 2k45A16 GLU 1 HB2 0.02 -0.31 0.18 -0.04 2.09 1.95 2k45A16 GLU 1 HB3 0.02 0.17 0.13 -0.04 1.99 2.26 2k45A16 GLU 1 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 2k45A16 GLU 1 HG3 0.03 -0.04 -0.05 -0.04 2.34 2.24 2k45A16 LYS 2 H 0.02 0.02 0.12 -0.55 8.42 8.02 2k45A16 LYS 2 HA 0.02 0.03 0.62 -0.75 4.32 4.23 2k45A16 LYS 2 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2k45A16 LYS 2 HB3 0.01 0.14 0.19 -0.04 1.79 2.08 2k45A16 LYS 2 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 2k45A16 LYS 2 HG3 0.01 -0.11 -0.56 -0.04 1.46 0.76 2k45A16 LYS 2 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2k45A16 LYS 2 HD3 0.01 -0.00 0.10 -0.04 1.68 1.75 2k45A16 LYS 2 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2k45A16 LYS 2 HE3 0.01 0.04 0.07 -0.04 2.99 3.07 2k45A16 LEU 3 H 0.02 0.28 0.37 -0.55 8.37 8.50 2k45A16 LEU 3 HA 0.02 0.19 0.77 -0.75 4.35 4.58 2k45A16 LEU 3 HB2 0.03 -0.19 -0.44 -0.04 1.64 1.00 2k45A16 LEU 3 HB3 0.04 0.30 -0.36 -0.04 1.64 1.58 2k45A16 LEU 3 HG 0.04 -0.16 -0.37 -0.04 1.64 1.11 2k45A16 LEU 3 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 2k45A16 LEU 3 HD23 0.02 0.09 -0.09 -0.04 0.89 0.86 2k45A16 GLY 4 H 0.02 -0.09 -0.02 -0.55 8.43 7.79 2k45A16 GLY 4 HA2 0.01 -0.03 0.36 -0.51 4.01 3.83 2k45A16 GLY 4 HA3 0.01 0.56 0.88 -0.51 4.01 4.95 2k45A16 LYS 5 H -0.00 0.27 0.27 -0.55 8.42 8.41 2k45A16 LYS 5 HA -0.01 -0.24 1.16 -0.75 4.32 4.48 2k45A16 LYS 5 HB2 -0.02 -0.02 -0.06 -0.04 1.87 1.73 2k45A16 LYS 5 HB3 0.01 0.15 -0.16 -0.04 1.79 1.74 2k45A16 LYS 5 HG2 0.01 0.01 -0.19 -0.04 1.46 1.26 2k45A16 LYS 5 HG3 0.00 -0.06 -0.37 -0.04 1.46 0.99 2k45A16 LYS 5 HD2 0.02 0.03 -0.11 -0.04 1.69 1.58 2k45A16 LYS 5 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.50 2k45A16 LYS 5 HE2 0.07 -0.02 -0.45 -0.04 2.99 2.55 2k45A16 LYS 5 HE3 0.04 -0.01 -0.24 -0.04 2.99 2.74 2k45A16 LEU 6 H -0.05 0.93 0.32 -0.55 8.37 9.02 2k45A16 LEU 6 HA -0.00 0.52 1.28 -0.75 4.35 5.39 2k45A16 LEU 6 HB2 -0.08 -0.02 -0.16 -0.04 1.64 1.34 2k45A16 LEU 6 HB3 -0.08 -0.05 -0.09 -0.04 1.64 1.37 2k45A16 LEU 6 HG -0.05 -0.06 -0.27 -0.04 1.64 1.22 2k45A16 LEU 6 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.55 2k45A16 LEU 6 HD23 -0.38 0.02 -0.13 -0.04 0.89 0.36 2k45A16 GLN 7 H 0.03 0.37 0.20 -0.55 8.47 8.52 2k45A16 GLN 7 HA 0.30 0.09 1.21 -0.75 4.36 5.20 2k45A16 GLN 7 HB2 0.51 0.04 0.08 -0.04 2.15 2.74 2k45A16 GLN 7 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.99 2k45A16 GLN 7 HG2 0.01 -0.03 0.13 -0.04 2.40 2.47 2k45A16 GLN 7 HG3 -0.59 0.02 0.03 -0.04 2.39 1.81 2k45A16 GLN 7 HE21 -0.10 0.05 -0.04 -0.04 6.97 6.84 2k45A16 GLN 7 HE22 -0.25 -0.00 -0.02 -0.04 7.69 7.38 2k45A16 TYR 8 H 0.26 0.38 0.27 -0.55 8.29 8.65 2k45A16 TYR 8 HA 0.27 0.07 -0.13 -0.75 4.56 4.01 2k45A16 TYR 8 HB2 0.11 -0.26 0.34 -0.04 3.06 3.20 2k45A16 TYR 8 HB3 0.10 0.10 0.23 -0.04 2.98 3.36 2k45A16 TYR 8 HD2 0.15 0.41 0.07 -0.04 7.15 7.74 2k45A16 TYR 8 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 2k45A16 SER 9 H -0.01 0.36 0.11 -0.55 8.46 8.37 2k45A16 SER 9 HA -0.11 0.34 1.03 -0.75 4.49 4.99 2k45A16 SER 9 HB2 -0.19 -0.01 -0.13 -0.04 3.95 3.59 2k45A16 SER 9 HB3 -0.30 -0.03 -0.12 -0.04 3.93 3.43 2k45A16 LEU 10 H 0.00 0.94 0.36 -0.55 8.37 9.13 2k45A16 LEU 10 HA 0.12 -0.06 0.95 -0.75 4.35 4.61 2k45A16 LEU 10 HB2 0.25 -0.01 0.15 -0.04 1.64 2.00 2k45A16 LEU 10 HB3 0.20 0.10 0.52 -0.04 1.64 2.42 2k45A16 LEU 10 HG 0.08 0.16 -0.11 -0.04 1.64 1.73 2k45A16 LEU 10 HD13 0.17 -0.01 -0.12 -0.04 0.93 0.94 2k45A16 LEU 10 HD23 0.18 -0.03 -0.91 -0.04 0.89 0.09 2k45A16 ASP 11 H 0.16 0.15 0.24 -0.55 8.40 8.40 2k45A16 ASP 11 HA 0.39 0.16 0.97 -0.75 4.63 5.39 2k45A16 ASP 11 HB2 0.03 0.11 0.14 -0.04 2.71 2.95 2k45A16 ASP 11 HB3 0.01 -0.07 -0.11 -0.04 2.70 2.50 2k45A16 TYR 12 H 0.35 0.36 0.20 -0.55 8.29 8.64 2k45A16 TYR 12 HA -0.03 0.19 0.99 -0.75 4.56 4.95 2k45A16 TYR 12 HB2 -0.02 0.04 -0.04 -0.04 3.06 3.00 2k45A16 TYR 12 HB3 -0.11 -0.02 -0.01 -0.04 2.98 2.81 2k45A16 TYR 12 HD2 0.14 -0.05 -0.12 -0.04 7.15 7.08 2k45A16 TYR 12 HE2 -0.33 0.12 -0.13 -0.04 6.85 6.47 2k45A16 ASP 13 H 0.02 0.49 0.19 -0.55 8.40 8.56 2k45A16 ASP 13 HA -0.25 0.21 1.00 -0.75 4.63 4.83 2k45A16 ASP 13 HB2 -0.09 0.08 0.04 -0.04 2.71 2.69 2k45A16 ASP 13 HB3 -0.06 -0.00 0.12 -0.04 2.70 2.72 2k45A16 PHE 14 H -0.40 0.23 0.15 -0.55 8.34 7.77 2k45A16 PHE 14 HA 0.21 0.14 0.69 -0.75 4.62 4.91 2k45A16 PHE 14 HB2 0.33 0.01 0.13 -0.04 3.15 3.57 2k45A16 PHE 14 HB3 0.13 0.09 0.03 -0.04 3.06 3.27 2k45A16 PHE 14 HD2 -0.14 0.05 -0.04 -0.04 7.28 7.10 2k45A16 PHE 14 HE2 -0.04 0.04 0.02 -0.04 7.38 7.36 2k45A16 PHE 14 HZ -0.01 0.03 0.02 -0.04 7.32 7.32 2k45A16 GLN 15 H -0.55 0.07 0.01 -0.55 8.47 7.46 2k45A16 GLN 15 HA 0.03 0.27 0.84 -0.75 4.36 4.75 2k45A16 GLN 15 HB2 -0.09 0.08 0.18 -0.04 2.15 2.28 2k45A16 GLN 15 HB3 -0.27 0.01 0.08 -0.04 2.02 1.81 2k45A16 GLN 15 HG2 -0.24 0.05 0.02 -0.04 2.40 2.19 2k45A16 GLN 15 HG3 -0.41 -0.13 0.05 -0.04 2.39 1.85 2k45A16 GLN 15 HE21 -0.15 -0.21 -0.26 -0.04 6.97 6.30 2k45A16 GLN 15 HE22 -0.08 0.06 -0.27 -0.04 7.69 7.36 2k45A16 ASN 16 H -0.05 -0.01 -0.37 -0.55 8.53 7.55 2k45A16 ASN 16 HA 0.01 0.26 0.36 -0.75 4.76 4.64 2k45A16 ASN 16 HB2 0.02 0.05 0.02 -0.04 2.88 2.93 2k45A16 ASN 16 HB3 -0.01 0.04 0.06 -0.04 2.79 2.84 2k45A16 ASN 16 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.96 2k45A16 ASN 16 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.58 2k45A16 ASN 17 H 0.08 -0.24 -0.45 -0.55 8.53 7.37 2k45A16 ASN 17 HA 0.25 -0.05 0.50 -0.75 4.76 4.70 2k45A16 ASN 17 HB2 0.11 0.03 -0.21 -0.04 2.88 2.78 2k45A16 ASN 17 HB3 0.09 0.02 0.22 -0.04 2.79 3.08 2k45A16 ASN 17 HD21 0.08 -0.10 0.09 -0.04 7.03 7.06 2k45A16 ASN 17 HD22 0.10 0.07 0.05 -0.04 7.74 7.92 2k45A16 GLN 18 H 0.12 0.53 0.16 -0.55 8.47 8.73 2k45A16 GLN 18 HA 0.07 0.25 0.82 -0.75 4.36 4.74 2k45A16 GLN 18 HB2 0.03 0.11 -0.05 -0.04 2.15 2.20 2k45A16 GLN 18 HB3 0.06 0.09 -0.22 -0.04 2.02 1.91 2k45A16 GLN 18 HG2 0.03 0.03 -0.18 -0.04 2.40 2.24 2k45A16 GLN 18 HG3 0.04 -0.16 -0.26 -0.04 2.39 1.97 2k45A16 GLN 18 HE21 0.00 0.20 -0.24 -0.04 6.97 6.89 2k45A16 GLN 18 HE22 0.01 -0.14 -0.46 -0.04 7.69 7.06 2k45A16 LEU 19 H 0.01 0.43 0.34 -0.55 8.37 8.61 2k45A16 LEU 19 HA -0.12 0.09 1.01 -0.75 4.35 4.58 2k45A16 LEU 19 HB2 -0.13 -0.03 0.12 -0.04 1.64 1.56 2k45A16 LEU 19 HB3 -0.54 0.02 0.01 -0.04 1.64 1.10 2k45A16 LEU 19 HG -0.16 0.19 -0.01 -0.04 1.64 1.61 2k45A16 LEU 19 HD13 -0.30 -0.01 -0.05 -0.04 0.93 0.52 2k45A16 LEU 19 HD23 -1.04 -0.01 -0.06 -0.04 0.89 -0.26 2k45A16 LEU 20 H -0.03 0.70 0.38 -0.55 8.37 8.87 2k45A16 LEU 20 HA 0.06 0.09 0.74 -0.75 4.35 4.48 2k45A16 LEU 20 HB2 0.03 -0.03 -0.16 -0.04 1.64 1.44 2k45A16 LEU 20 HB3 0.08 -0.22 0.14 -0.04 1.64 1.60 2k45A16 LEU 20 HG 0.02 -0.00 -0.11 -0.04 1.64 1.51 2k45A16 LEU 20 HD13 0.05 -0.03 -0.19 -0.04 0.93 0.72 2k45A16 LEU 20 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.72 2k45A16 VAL 21 H 0.16 0.32 -0.13 -0.55 8.24 8.04 2k45A16 VAL 21 HA 0.19 0.14 0.91 -0.75 4.13 4.62 2k45A16 VAL 21 HB 0.48 0.22 0.21 -0.04 2.12 2.99 2k45A16 VAL 21 HG13 0.37 -0.02 -0.07 -0.04 0.97 1.21 2k45A16 VAL 21 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 2k45A16 GLY 22 H 0.15 0.27 -0.10 -0.55 8.43 8.21 2k45A16 GLY 22 HA2 0.10 0.18 0.56 -0.51 4.01 4.34 2k45A16 GLY 22 HA3 0.14 0.04 0.31 -0.51 4.01 3.99 2k45A16 ILE 23 H 0.21 0.39 -0.16 -0.55 8.25 8.14 2k45A16 ILE 23 HA 0.47 0.05 0.61 -0.75 4.18 4.55 2k45A16 ILE 23 HB 0.15 -0.12 -0.17 -0.04 1.89 1.71 2k45A16 ILE 23 HG12 0.09 -0.04 -0.59 -0.04 1.49 0.91 2k45A16 ILE 23 HG13 -0.05 0.01 -0.32 -0.04 1.21 0.81 2k45A16 ILE 23 HG23 0.16 0.02 -0.29 -0.04 0.93 0.79 2k45A16 ILE 23 HD13 0.25 0.06 -0.08 -0.04 0.88 1.07 2k45A16 ILE 24 H -0.00 0.19 0.01 -0.55 8.25 7.89 2k45A16 ILE 24 HA -0.18 0.16 1.10 -0.75 4.18 4.51 2k45A16 ILE 24 HB -0.21 0.01 0.07 -0.04 1.89 1.72 2k45A16 ILE 24 HG12 -0.36 0.14 0.30 -0.04 1.49 1.53 2k45A16 ILE 24 HG13 -0.10 -0.18 0.34 -0.04 1.21 1.23 2k45A16 ILE 24 HG23 -1.10 0.01 -0.03 -0.04 0.93 -0.24 2k45A16 ILE 24 HD13 -0.10 -0.01 0.06 -0.04 0.88 0.78 2k45A16 GLN 25 H -0.00 0.28 0.25 -0.55 8.47 8.45 2k45A16 GLN 25 HA 0.33 0.00 1.02 -0.75 4.36 4.96 2k45A16 GLN 25 HB2 0.03 -0.05 -0.05 -0.04 2.15 2.04 2k45A16 GLN 25 HB3 -0.02 -0.09 -0.00 -0.04 2.02 1.86 2k45A16 GLN 25 HG2 0.04 0.47 -0.15 -0.04 2.40 2.72 2k45A16 GLN 25 HG3 -0.01 -0.05 -0.25 -0.04 2.39 2.04 2k45A16 GLN 25 HE21 -0.07 -0.04 -0.08 -0.04 6.97 6.74 2k45A16 GLN 25 HE22 -0.04 0.01 -0.10 -0.04 7.69 7.52 2k45A16 ALA 26 H 0.36 0.28 0.24 -0.55 8.40 8.73 2k45A16 ALA 26 HA 0.04 0.46 0.98 -0.75 4.34 5.07 2k45A16 ALA 26 HB3 0.13 -0.01 -0.07 -0.04 1.41 1.41 2k45A16 ALA 27 H 0.02 0.33 0.24 -0.55 8.40 8.44 2k45A16 ALA 27 HA 0.01 0.18 1.18 -0.75 4.34 4.95 2k45A16 ALA 27 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 2k45A16 GLU 28 H 0.01 0.25 0.28 -0.55 8.60 8.58 2k45A16 GLU 28 HA 0.01 -0.02 0.32 -0.75 4.29 3.84 2k45A16 GLU 28 HB2 -0.00 0.14 -0.09 -0.04 2.09 2.10 2k45A16 GLU 28 HB3 0.00 0.00 0.13 -0.04 1.99 2.08 2k45A16 GLU 28 HG2 -0.01 -0.12 -0.16 -0.04 2.34 2.01 2k45A16 GLU 28 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.22 2k45A16 LEU 29 H 0.02 0.27 0.07 -0.55 8.37 8.18 2k45A16 LEU 29 HA 0.02 0.34 0.79 -0.75 4.35 4.75 2k45A16 LEU 29 HB2 0.03 -0.06 0.00 -0.04 1.64 1.57 2k45A16 LEU 29 HB3 0.03 -0.02 0.10 -0.04 1.64 1.71 2k45A16 LEU 29 HG 0.04 0.17 0.03 -0.04 1.64 1.84 2k45A16 LEU 29 HD13 0.11 -0.05 -0.10 -0.04 0.93 0.85 2k45A16 LEU 29 HD23 0.05 -0.05 -0.43 -0.04 0.89 0.43 2k45A16 PRO 30 HA 0.01 0.07 0.77 -0.51 4.44 4.78 2k45A16 PRO 30 HB2 0.00 0.05 -0.10 -0.04 2.28 2.19 2k45A16 PRO 30 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2k45A16 PRO 30 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 2k45A16 PRO 30 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 2k45A16 PRO 30 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 2k45A16 PRO 30 HD3 0.01 0.29 0.24 -0.04 3.65 4.15 2k45A16 ALA 31 H 0.01 0.16 0.13 -0.55 8.40 8.16 2k45A16 ALA 31 HA 0.02 0.01 0.75 -0.75 4.34 4.37 2k45A16 ALA 31 HB3 0.02 0.01 0.19 -0.04 1.41 1.60 2k45A16 LEU 32 H 0.02 0.09 0.09 -0.55 8.37 8.02 2k45A16 LEU 32 HA 0.00 0.24 0.81 -0.75 4.35 4.65 2k45A16 LEU 32 HB2 -0.01 0.01 0.19 -0.04 1.64 1.80 2k45A16 LEU 32 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2k45A16 LEU 32 HG 0.00 -0.05 -0.04 -0.04 1.64 1.51 2k45A16 LEU 32 HD13 -0.06 0.05 0.09 -0.04 0.93 0.96 2k45A16 LEU 32 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.76 2k45A16 ASP 33 H 0.02 0.26 0.07 -0.55 8.40 8.21 2k45A16 ASP 33 HA 0.01 0.05 -0.35 -0.75 4.63 3.58 2k45A16 ASP 33 HB2 0.03 0.15 0.34 -0.04 2.71 3.19 2k45A16 ASP 33 HB3 0.03 -0.02 -0.20 -0.04 2.70 2.48 2k45A16 MET 34 H 0.01 0.21 -0.11 -0.55 8.47 8.03 2k45A16 MET 34 HA 0.01 0.09 0.77 -0.75 4.52 4.64 2k45A16 MET 34 HB2 0.00 0.02 0.15 -0.04 2.15 2.28 2k45A16 MET 34 HB3 0.01 0.01 0.16 -0.04 2.03 2.17 2k45A16 MET 34 HG2 0.00 0.02 0.02 -0.04 2.63 2.64 2k45A16 MET 34 HG3 0.01 -0.00 0.01 -0.04 2.56 2.54 2k45A16 MET 34 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 2k45A16 GLY 35 H 0.02 0.21 -0.75 -0.55 8.43 7.36 2k45A16 GLY 35 HA2 -0.00 0.10 0.52 -0.51 4.01 4.12 2k45A16 GLY 35 HA3 -0.00 0.06 -0.19 -0.51 4.01 3.38 2k45A16 GLY 36 H 0.03 0.10 0.08 -0.55 8.43 8.09 2k45A16 GLY 36 HA2 0.06 0.10 0.31 -0.51 4.01 3.97 2k45A16 GLY 36 HA3 0.05 0.25 0.03 -0.51 4.01 3.82 2k45A16 THR 37 H 0.04 0.10 0.21 -0.55 8.28 8.09 2k45A16 THR 37 HA 0.03 0.21 0.69 -0.75 4.39 4.57 2k45A16 THR 37 HB 0.03 -0.04 0.01 -0.04 4.32 4.27 2k45A16 THR 37 HG23 0.02 -0.05 0.04 -0.04 1.22 1.18 2k45A16 SER 38 H 0.04 0.11 0.01 -0.55 8.46 8.07 2k45A16 SER 38 HA 0.08 0.09 -0.79 -0.75 4.49 3.11 2k45A16 SER 38 HB2 0.04 -0.17 0.16 -0.04 3.95 3.93 2k45A16 SER 38 HB3 0.04 0.02 -0.06 -0.04 3.93 3.89 2k45A16 ASP 39 H 0.13 0.11 -0.06 -0.55 8.40 8.03 2k45A16 ASP 39 HA 0.12 0.64 1.09 -0.75 4.63 5.72 2k45A16 ASP 39 HB2 0.25 -0.04 0.27 -0.04 2.71 3.15 2k45A16 ASP 39 HB3 0.14 -0.08 0.10 -0.04 2.70 2.82 2k45A16 PRO 40 HA 0.17 0.02 0.39 -0.51 4.44 4.50 2k45A16 PRO 40 HB2 -0.23 -0.01 -0.15 -0.04 2.28 1.85 2k45A16 PRO 40 HB3 0.18 -0.02 -0.02 -0.04 2.02 2.12 2k45A16 PRO 40 HG2 -0.02 0.03 0.09 -0.04 2.03 2.08 2k45A16 PRO 40 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 2k45A16 PRO 40 HD2 0.08 0.63 -0.12 -0.04 3.68 4.23 2k45A16 PRO 40 HD3 0.07 -0.03 -0.25 -0.04 3.65 3.41 2k45A16 TYR 41 H 0.27 0.15 0.25 -0.55 8.29 8.41 2k45A16 TYR 41 HA 0.39 -0.01 0.59 -0.75 4.56 4.76 2k45A16 TYR 41 HB2 0.15 -0.04 0.49 -0.04 3.06 3.61 2k45A16 TYR 41 HB3 0.20 0.09 -0.21 -0.04 2.98 3.02 2k45A16 TYR 41 HD2 0.20 0.06 -0.42 -0.04 7.15 6.95 2k45A16 TYR 41 HE2 0.04 0.00 -0.24 -0.04 6.85 6.61 2k45A16 VAL 42 H 0.55 0.16 0.23 -0.55 8.24 8.64 2k45A16 VAL 42 HA -0.04 0.30 1.01 -0.75 4.13 4.65 2k45A16 VAL 42 HB -0.65 -0.07 0.08 -0.04 2.12 1.44 2k45A16 VAL 42 HG13 -0.90 -0.03 -0.33 -0.04 0.97 -0.32 2k45A16 VAL 42 HG23 -0.25 -0.02 -0.19 -0.04 0.95 0.46 2k45A16 LYS 43 H -0.12 1.00 0.48 -0.55 8.42 9.23 2k45A16 LYS 43 HA -0.07 0.25 0.95 -0.75 4.32 4.69 2k45A16 LYS 43 HB2 -0.18 -0.10 0.16 -0.04 1.87 1.71 2k45A16 LYS 43 HB3 -0.34 0.03 0.06 -0.04 1.79 1.50 2k45A16 LYS 43 HG2 0.23 0.01 -0.01 -0.04 1.46 1.64 2k45A16 LYS 43 HG3 -0.21 0.12 0.08 -0.04 1.46 1.42 2k45A16 LYS 43 HD2 -0.47 -0.03 -0.04 -0.04 1.69 1.10 2k45A16 LYS 43 HD3 0.23 -0.03 -0.03 -0.04 1.68 1.80 2k45A16 LYS 43 HE2 0.14 -0.01 -0.04 -0.04 2.99 3.04 2k45A16 LYS 43 HE3 0.46 0.03 -0.02 -0.04 2.99 3.41 2k45A16 VAL 44 H -0.43 0.54 0.32 -0.55 8.24 8.12 2k45A16 VAL 44 HA -0.48 0.17 1.14 -0.75 4.13 4.20 2k45A16 VAL 44 HB -0.16 -0.13 0.18 -0.04 2.12 1.98 2k45A16 VAL 44 HG13 -1.16 0.05 -0.16 -0.04 0.97 -0.35 2k45A16 VAL 44 HG23 -0.41 -0.01 -0.23 -0.04 0.95 0.26 2k45A16 PHE 45 H -0.12 0.68 0.41 -0.55 8.34 8.76 2k45A16 PHE 45 HA 0.00 0.27 0.83 -0.75 4.62 4.98 2k45A16 PHE 45 HB2 0.02 -0.03 -0.05 -0.04 3.15 3.05 2k45A16 PHE 45 HB3 0.02 -0.00 0.19 -0.04 3.06 3.23 2k45A16 PHE 45 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.17 2k45A16 PHE 45 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 2k45A16 PHE 45 HZ -0.02 -0.00 -0.08 -0.04 7.32 7.17 2k45A16 LEU 46 H 0.22 0.19 0.28 -0.55 8.37 8.50 2k45A16 LEU 46 HA 0.19 0.35 1.03 -0.75 4.35 5.17 2k45A16 LEU 46 HB2 0.20 0.05 -0.05 -0.04 1.64 1.79 2k45A16 LEU 46 HB3 0.12 -0.39 0.13 -0.04 1.64 1.47 2k45A16 LEU 46 HG 0.09 -0.03 0.20 -0.04 1.64 1.85 2k45A16 LEU 46 HD13 0.15 0.08 -0.09 -0.04 0.93 1.03 2k45A16 LEU 46 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.88 2k45A16 LEU 47 H 0.07 0.23 0.35 -0.55 8.37 8.48 2k45A16 LEU 47 HA 0.03 0.19 0.57 -0.75 4.35 4.39 2k45A16 LEU 47 HB2 0.02 0.05 0.10 -0.04 1.64 1.77 2k45A16 LEU 47 HB3 0.03 -0.29 0.28 -0.04 1.64 1.62 2k45A16 LEU 47 HG 0.01 0.09 -0.48 -0.04 1.64 1.22 2k45A16 LEU 47 HD13 0.01 0.00 -0.01 -0.04 0.93 0.88 2k45A16 LEU 47 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2k45A16 PRO 48 HA 0.01 0.07 0.17 -0.51 4.44 4.19 2k45A16 PRO 48 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 2k45A16 PRO 48 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 2k45A16 PRO 48 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 2k45A16 PRO 48 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2k45A16 PRO 48 HD2 0.01 0.05 0.13 -0.04 3.68 3.83 2k45A16 PRO 48 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 2k45A16 ASP 49 H 0.04 0.78 -0.63 -0.55 8.40 8.04 2k45A16 ASP 49 HA 0.03 0.19 0.79 -0.75 4.63 4.89 2k45A16 ASP 49 HB2 0.03 0.07 0.10 -0.04 2.71 2.87 2k45A16 ASP 49 HB3 0.05 -0.16 0.13 -0.04 2.70 2.68 2k45A16 LYS 50 H 0.07 0.04 -0.09 -0.55 8.42 7.89 2k45A16 LYS 50 HA 0.11 -0.13 0.36 -0.75 4.32 3.91 2k45A16 LYS 50 HB2 0.05 -0.04 -0.46 -0.04 1.87 1.38 2k45A16 LYS 50 HB3 0.05 0.13 0.04 -0.04 1.79 1.97 2k45A16 LYS 50 HG2 0.12 0.10 0.17 -0.04 1.46 1.80 2k45A16 LYS 50 HG3 0.06 0.02 0.03 -0.04 1.46 1.53 2k45A16 LYS 50 HD2 0.10 0.00 0.01 -0.04 1.69 1.76 2k45A16 LYS 50 HD3 0.14 -0.15 0.05 -0.04 1.68 1.68 2k45A16 LYS 50 HE2 0.25 0.16 0.06 -0.04 2.99 3.42 2k45A16 LYS 50 HE3 0.51 -0.08 0.20 -0.04 2.99 3.58 2k45A16 LYS 51 H 0.08 0.04 -0.14 -0.55 8.42 7.85 2k45A16 LYS 51 HA 0.05 0.21 0.67 -0.75 4.32 4.49 2k45A16 LYS 51 HB2 0.07 0.09 0.12 -0.04 1.87 2.11 2k45A16 LYS 51 HB3 0.06 -0.01 0.23 -0.04 1.79 2.03 2k45A16 LYS 51 HG2 0.03 -0.00 0.02 -0.04 1.46 1.47 2k45A16 LYS 51 HG3 0.04 0.05 -0.22 -0.04 1.46 1.29 2k45A16 LYS 51 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 2k45A16 LYS 51 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2k45A16 LYS 51 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2k45A16 LYS 51 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 2k45A16 LYS 52 H 0.08 0.16 -0.82 -0.55 8.42 7.29 2k45A16 LYS 52 HA 0.16 0.22 0.84 -0.75 4.32 4.79 2k45A16 LYS 52 HB2 0.14 0.13 -0.06 -0.04 1.87 2.04 2k45A16 LYS 52 HB3 0.14 -0.20 -0.24 -0.04 1.79 1.45 2k45A16 LYS 52 HG2 0.10 -0.18 -0.10 -0.04 1.46 1.24 2k45A16 LYS 52 HG3 0.02 0.07 -0.13 -0.04 1.46 1.38 2k45A16 LYS 52 HD2 0.25 0.01 -0.40 -0.04 1.69 1.51 2k45A16 LYS 52 HD3 -0.13 0.10 -0.17 -0.04 1.68 1.44 2k45A16 LYS 52 HE2 0.24 0.06 -0.36 -0.04 2.99 2.89 2k45A16 LYS 52 HE3 0.12 -0.46 -0.23 -0.04 2.99 2.38 2k45A16 LYS 53 H -0.08 0.17 0.00 -0.55 8.42 7.96 2k45A16 LYS 53 HA -0.02 0.31 1.02 -0.75 4.32 4.88 2k45A16 LYS 53 HB2 -0.12 -0.03 0.21 -0.04 1.87 1.89 2k45A16 LYS 53 HB3 -0.08 0.01 0.05 -0.04 1.79 1.73 2k45A16 LYS 53 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 2k45A16 LYS 53 HG3 0.05 0.07 0.08 -0.04 1.46 1.62 2k45A16 LYS 53 HD2 0.01 -0.07 -0.17 -0.04 1.69 1.42 2k45A16 LYS 53 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2k45A16 LYS 53 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 2k45A16 LYS 53 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2k45A16 PHE 54 H 0.03 0.41 0.03 -0.55 8.34 8.26 2k45A16 PHE 54 HA -0.03 0.24 1.01 -0.75 4.62 5.08 2k45A16 PHE 54 HB2 -0.17 -0.01 0.04 -0.04 3.15 2.97 2k45A16 PHE 54 HB3 0.17 -0.04 0.02 -0.04 3.06 3.16 2k45A16 PHE 54 HD2 -0.08 -0.06 -0.14 -0.04 7.28 6.96 2k45A16 PHE 54 HE2 -0.04 -0.05 -0.04 -0.04 7.38 7.20 2k45A16 PHE 54 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 2k45A16 GLU 55 H 0.19 0.15 0.02 -0.55 8.60 8.41 2k45A16 GLU 55 HA 0.17 0.61 0.81 -0.75 4.29 5.12 2k45A16 GLU 55 HB2 -0.04 0.08 -0.26 -0.04 2.09 1.84 2k45A16 GLU 55 HB3 -0.09 -0.04 -0.07 -0.04 1.99 1.75 2k45A16 GLU 55 HG2 -0.33 -0.16 -0.66 -0.04 2.34 1.14 2k45A16 GLU 55 HG3 -0.58 0.07 -0.25 -0.04 2.34 1.55 2k45A16 THR 56 H 0.48 0.18 0.19 -0.55 8.28 8.59 2k45A16 THR 56 HA 0.07 0.23 0.76 -0.75 4.39 4.70 2k45A16 THR 56 HB 0.22 -0.13 -0.07 -0.04 4.32 4.30 2k45A16 THR 56 HG23 0.13 0.04 0.03 -0.04 1.22 1.39 2k45A16 LYS 57 H -0.16 0.24 -0.12 -0.55 8.42 7.83 2k45A16 LYS 57 HA 0.16 0.22 -0.28 -0.75 4.32 3.67 2k45A16 LYS 57 HB2 -0.11 0.07 0.16 -0.04 1.87 1.94 2k45A16 LYS 57 HB3 -0.27 -0.01 0.18 -0.04 1.79 1.65 2k45A16 LYS 57 HG2 -0.15 -0.03 -0.11 -0.04 1.46 1.13 2k45A16 LYS 57 HG3 0.04 0.07 -0.05 -0.04 1.46 1.48 2k45A16 LYS 57 HD2 -0.55 -0.02 0.01 -0.04 1.69 1.09 2k45A16 LYS 57 HD3 -0.34 -0.02 0.03 -0.04 1.68 1.32 2k45A16 LYS 57 HE2 -1.22 -0.01 0.01 -0.04 2.99 1.74 2k45A16 LYS 57 HE3 -0.44 0.01 0.05 -0.04 2.99 2.57 2k45A16 VAL 58 H -0.09 0.14 -0.08 -0.55 8.24 7.66 2k45A16 VAL 58 HA -0.13 0.07 -0.42 -0.75 4.13 2.90 2k45A16 VAL 58 HB -0.13 0.09 0.32 -0.04 2.12 2.37 2k45A16 VAL 58 HG13 -0.20 -0.00 0.14 -0.04 0.97 0.87 2k45A16 VAL 58 HG23 -0.16 -0.01 -0.04 -0.04 0.95 0.69 2k45A16 HIS 59 H -0.01 0.19 -0.13 -0.55 8.41 7.92 2k45A16 HIS 59 HA -0.10 0.11 -0.09 -0.75 4.63 3.80 2k45A16 HIS 59 HB2 -0.09 0.10 0.13 -0.04 3.26 3.36 2k45A16 HIS 59 HB3 -0.14 0.01 0.09 -0.04 3.20 3.12 2k45A16 HIS 59 HD2 -0.26 0.03 -0.50 -0.04 6.97 6.19 2k45A16 HIS 59 HE1 -0.30 0.33 -0.38 -0.04 7.75 7.36 2k45A16 ARG 60 H -0.05 0.16 -0.09 -0.55 8.46 7.94 2k45A16 ARG 60 HA 0.03 0.00 0.15 -0.75 4.34 3.77 2k45A16 ARG 60 HB2 0.00 0.04 -0.03 -0.04 1.90 1.88 2k45A16 ARG 60 HB3 -0.01 0.00 0.04 -0.04 1.80 1.79 2k45A16 ARG 60 HG2 -0.03 0.03 0.03 -0.04 1.67 1.65 2k45A16 ARG 60 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.57 2k45A16 ARG 60 HD2 -0.03 0.02 0.02 -0.04 3.22 3.19 2k45A16 ARG 60 HD3 -0.01 -0.02 0.09 -0.04 3.22 3.24 2k45A16 LYS 61 H 0.05 0.23 0.24 -0.55 8.42 8.39 2k45A16 LYS 61 HA 0.04 0.02 0.13 -0.75 4.32 3.75 2k45A16 LYS 61 HB2 0.02 0.18 -0.19 -0.04 1.87 1.84 2k45A16 LYS 61 HB3 0.02 -0.05 0.08 -0.04 1.79 1.81 2k45A16 LYS 61 HG2 0.03 -0.10 -0.17 -0.04 1.46 1.17 2k45A16 LYS 61 HG3 0.02 0.03 -0.10 -0.04 1.46 1.36 2k45A16 LYS 61 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2k45A16 LYS 61 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 2k45A16 LYS 61 HE2 0.05 -0.19 0.08 -0.04 2.99 2.90 2k45A16 LYS 61 HE3 0.05 0.12 0.02 -0.04 2.99 3.14 2k45A16 THR 62 H 0.04 0.64 0.03 -0.55 8.28 8.45 2k45A16 THR 62 HA 0.02 0.02 0.72 -0.75 4.39 4.39 2k45A16 THR 62 HB 0.00 -0.11 -0.09 -0.04 4.32 4.08 2k45A16 THR 62 HG23 0.01 0.11 -0.28 -0.04 1.22 1.02 2k45A16 LEU 63 H 0.01 0.14 0.10 -0.55 8.37 8.08 2k45A16 LEU 63 HA 0.02 0.23 0.88 -0.75 4.35 4.72 2k45A16 LEU 63 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2k45A16 LEU 63 HB3 0.01 0.04 0.24 -0.04 1.64 1.90 2k45A16 LEU 63 HG 0.02 0.12 -0.33 -0.04 1.64 1.40 2k45A16 LEU 63 HD13 0.03 0.05 -0.32 -0.04 0.93 0.65 2k45A16 LEU 63 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 2k45A16 ASN 64 H -0.00 0.06 -0.34 -0.55 8.53 7.70 2k45A16 ASN 64 HA -0.00 0.26 1.06 -0.75 4.76 5.32 2k45A16 ASN 64 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.81 2k45A16 ASN 64 HB3 -0.01 0.02 0.24 -0.04 2.79 3.00 2k45A16 ASN 64 HD21 -0.01 0.18 -0.16 -0.04 7.03 7.00 2k45A16 ASN 64 HD22 -0.02 -0.06 -0.04 -0.04 7.74 7.58 2k45A16 PRO 65 HA -0.07 0.10 0.48 -0.51 4.44 4.44 2k45A16 PRO 65 HB2 -1.30 0.02 -0.16 -0.04 2.28 0.80 2k45A16 PRO 65 HB3 -0.21 0.12 -0.05 -0.04 2.02 1.85 2k45A16 PRO 65 HG2 -0.22 -0.14 -0.03 -0.04 2.03 1.60 2k45A16 PRO 65 HG3 -0.20 0.05 -0.07 -0.04 2.03 1.77 2k45A16 PRO 65 HD2 0.01 0.62 0.14 -0.04 3.68 4.41 2k45A16 PRO 65 HD3 -0.02 0.01 -0.90 -0.04 3.65 2.69 2k45A16 VAL 66 H -0.04 0.26 0.10 -0.55 8.24 8.00 2k45A16 VAL 66 HA 0.08 0.03 0.99 -0.75 4.13 4.48 2k45A16 VAL 66 HB -0.00 -0.04 -0.10 -0.04 2.12 1.94 2k45A16 VAL 66 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 2k45A16 VAL 66 HG23 0.01 -0.00 -0.17 -0.04 0.95 0.74 2k45A16 PHE 67 H 0.45 0.33 0.35 -0.55 8.34 8.92 2k45A16 PHE 67 HA 0.45 0.11 0.48 -0.75 4.62 4.90 2k45A16 PHE 67 HB2 0.13 0.01 -0.00 -0.04 3.15 3.24 2k45A16 PHE 67 HB3 0.26 -0.03 -0.07 -0.04 3.06 3.18 2k45A16 PHE 67 HD2 0.24 0.01 0.00 -0.04 7.28 7.48 2k45A16 PHE 67 HE2 0.05 -0.06 -0.17 -0.04 7.38 7.16 2k45A16 PHE 67 HZ -0.05 -0.03 -0.17 -0.04 7.32 7.03 2k45A16 ASN 68 H 0.16 0.59 0.15 -0.55 8.53 8.89 2k45A16 ASN 68 HA -0.01 0.33 0.41 -0.75 4.76 4.74 2k45A16 ASN 68 HB2 0.00 -0.04 0.19 -0.04 2.88 2.99 2k45A16 ASN 68 HB3 -0.03 -0.07 0.07 -0.04 2.79 2.72 2k45A16 ASN 68 HD21 0.01 -0.09 0.21 -0.04 7.03 7.13 2k45A16 ASN 68 HD22 0.01 -0.03 0.04 -0.04 7.74 7.72 2k45A16 GLU 69 H 0.10 0.12 -0.29 -0.55 8.60 7.98 2k45A16 GLU 69 HA -0.10 0.19 0.70 -0.75 4.29 4.32 2k45A16 GLU 69 HB2 0.16 0.10 -0.29 -0.04 2.09 2.01 2k45A16 GLU 69 HB3 -0.34 -0.10 -0.11 -0.04 1.99 1.40 2k45A16 GLU 69 HG2 -0.64 -0.10 -0.14 -0.04 2.34 1.42 2k45A16 GLU 69 HG3 -0.57 0.10 -0.18 -0.04 2.34 1.65 2k45A16 GLN 70 H -0.13 0.22 0.10 -0.55 8.47 8.11 2k45A16 GLN 70 HA -0.01 0.23 0.63 -0.75 4.36 4.46 2k45A16 GLN 70 HB2 -0.00 -0.07 -0.14 -0.04 2.15 1.89 2k45A16 GLN 70 HB3 -0.02 0.05 0.03 -0.04 2.02 2.05 2k45A16 GLN 70 HG2 -0.03 0.04 0.00 -0.04 2.40 2.38 2k45A16 GLN 70 HG3 -0.09 0.00 0.14 -0.04 2.39 2.40 2k45A16 GLN 70 HE21 -0.02 0.01 -0.09 -0.04 6.97 6.83 2k45A16 GLN 70 HE22 -0.01 0.05 -0.05 -0.04 7.69 7.65 2k45A16 PHE 71 H 0.15 0.92 0.18 -0.55 8.34 9.04 2k45A16 PHE 71 HA -0.18 0.19 0.95 -0.75 4.62 4.83 2k45A16 PHE 71 HB2 0.15 -0.02 0.13 -0.04 3.15 3.37 2k45A16 PHE 71 HB3 -0.25 0.05 -0.05 -0.04 3.06 2.77 2k45A16 PHE 71 HD2 0.06 0.04 -0.07 -0.04 7.28 7.27 2k45A16 PHE 71 HE2 0.06 -0.10 -0.09 -0.04 7.38 7.20 2k45A16 PHE 71 HZ 0.34 -0.05 -0.05 -0.04 7.32 7.53 2k45A16 THR 72 H -0.39 0.25 -0.19 -0.55 8.28 7.40 2k45A16 THR 72 HA -0.13 0.14 0.59 -0.75 4.39 4.23 2k45A16 THR 72 HB -1.10 -0.01 -0.02 -0.04 4.32 3.15 2k45A16 THR 72 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2k45A16 PHE 73 H 0.09 0.75 0.24 -0.55 8.34 8.87 2k45A16 PHE 73 HA -0.13 0.17 0.85 -0.75 4.62 4.76 2k45A16 PHE 73 HB2 -0.10 -0.02 0.06 -0.04 3.15 3.05 2k45A16 PHE 73 HB3 -0.05 -0.04 -0.09 -0.04 3.06 2.85 2k45A16 PHE 73 HD2 -0.04 0.08 -0.18 -0.04 7.28 7.10 2k45A16 PHE 73 HE2 -0.02 0.14 0.03 -0.04 7.38 7.49 2k45A16 PHE 73 HZ -0.16 -0.02 -0.13 -0.04 7.32 6.98 2k45A16 LYS 74 H 0.08 0.19 -0.19 -0.55 8.42 7.95 2k45A16 LYS 74 HA 0.09 0.12 0.37 -0.75 4.32 4.14 2k45A16 LYS 74 HB2 0.20 -0.02 0.02 -0.04 1.87 2.03 2k45A16 LYS 74 HB3 0.14 0.02 -0.04 -0.04 1.79 1.86 2k45A16 LYS 74 HG2 0.08 0.14 0.14 -0.04 1.46 1.78 2k45A16 LYS 74 HG3 0.07 -0.06 0.06 -0.04 1.46 1.50 2k45A16 LYS 74 HD2 0.11 -0.03 -0.00 -0.04 1.69 1.72 2k45A16 LYS 74 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 2k45A16 LYS 74 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2k45A16 LYS 74 HE3 0.08 -0.06 -0.03 -0.04 2.99 2.94 2k45A16 VAL 75 H 0.08 0.62 0.20 -0.55 8.24 8.59 2k45A16 VAL 75 HA 0.05 0.14 0.38 -0.75 4.13 3.95 2k45A16 VAL 75 HB 0.06 -0.00 -0.01 -0.04 2.12 2.13 2k45A16 VAL 75 HG13 0.05 -0.05 -0.17 -0.04 0.97 0.77 2k45A16 VAL 75 HG23 0.01 0.06 -0.25 -0.04 0.95 0.73 2k45A16 PRO 76 HA 0.13 0.08 0.39 -0.51 4.44 4.53 2k45A16 PRO 76 HB2 -0.05 -0.17 0.02 -0.04 2.28 2.04 2k45A16 PRO 76 HB3 0.00 0.00 0.16 -0.04 2.02 2.14 2k45A16 PRO 76 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 2k45A16 PRO 76 HG3 0.06 0.27 0.17 -0.04 2.03 2.49 2k45A16 PRO 76 HD2 0.02 0.04 0.16 -0.04 3.68 3.85 2k45A16 PRO 76 HD3 0.04 0.22 0.02 -0.04 3.65 3.90 2k45A16 TYR 77 H 0.26 0.17 0.12 -0.55 8.29 8.29 2k45A16 TYR 77 HA -0.09 0.19 0.41 -0.75 4.56 4.31 2k45A16 TYR 77 HB2 -0.26 0.10 0.07 -0.04 3.06 2.93 2k45A16 TYR 77 HB3 -0.19 0.04 0.06 -0.04 2.98 2.85 2k45A16 TYR 77 HD2 0.04 0.01 -0.00 -0.04 7.15 7.15 2k45A16 TYR 77 HE2 0.05 0.04 0.03 -0.04 6.85 6.93 2k45A16 SER 78 H -0.91 0.09 0.00 -0.55 8.46 7.09 2k45A16 SER 78 HA -0.25 0.15 0.49 -0.75 4.49 4.12 2k45A16 SER 78 HB2 -0.20 0.07 -0.02 -0.04 3.95 3.76 2k45A16 SER 78 HB3 -0.43 0.05 0.10 -0.04 3.93 3.60 2k45A16 GLU 79 H -0.13 -0.01 -0.80 -0.55 8.60 7.11 2k45A16 GLU 79 HA -0.04 0.12 0.43 -0.75 4.29 4.04 2k45A16 GLU 79 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.96 2k45A16 GLU 79 HB3 -0.01 0.17 0.00 -0.04 1.99 2.10 2k45A16 GLU 79 HG2 0.01 0.04 0.04 -0.04 2.34 2.38 2k45A16 GLU 79 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2k45A16 LEU 80 H -0.04 0.11 -0.49 -0.55 8.37 7.40 2k45A16 LEU 80 HA -0.01 -0.05 0.23 -0.75 4.35 3.77 2k45A16 LEU 80 HB2 -0.04 -0.06 0.03 -0.04 1.64 1.53 2k45A16 LEU 80 HB3 -0.00 0.04 0.27 -0.04 1.64 1.91 2k45A16 LEU 80 HG 0.04 -0.07 -0.27 -0.04 1.64 1.29 2k45A16 LEU 80 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 2k45A16 LEU 80 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 2k45A16 GLY 81 H -0.02 0.20 -0.49 -0.55 8.43 7.58 2k45A16 GLY 81 HA2 0.00 0.09 0.20 -0.51 4.01 3.80 2k45A16 GLY 81 HA3 -0.01 0.04 0.18 -0.51 4.01 3.71 2k45A16 GLY 82 H -0.01 0.24 -0.30 -0.55 8.43 7.81 2k45A16 GLY 82 HA2 0.00 0.04 0.56 -0.51 4.01 4.11 2k45A16 GLY 82 HA3 0.00 -0.02 0.27 -0.51 4.01 3.76 2k45A16 LYS 83 H 0.01 0.39 -0.20 -0.55 8.42 8.06 2k45A16 LYS 83 HA 0.02 0.07 0.17 -0.75 4.32 3.84 2k45A16 LYS 83 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 2k45A16 LYS 83 HB3 0.04 -0.12 0.09 -0.04 1.79 1.76 2k45A16 LYS 83 HG2 0.01 0.28 0.09 -0.04 1.46 1.80 2k45A16 LYS 83 HG3 0.03 -0.06 -0.09 -0.04 1.46 1.29 2k45A16 LYS 83 HD2 0.03 -0.10 0.02 -0.04 1.69 1.61 2k45A16 LYS 83 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 2k45A16 LYS 83 HE2 0.01 0.09 0.07 -0.04 2.99 3.12 2k45A16 LYS 83 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 2k45A16 THR 84 H 0.03 0.09 0.30 -0.55 8.28 8.15 2k45A16 THR 84 HA 0.00 -0.15 1.05 -0.75 4.39 4.54 2k45A16 THR 84 HB 0.00 0.02 0.00 -0.04 4.32 4.31 2k45A16 THR 84 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 2k45A16 LEU 85 H -0.05 0.42 0.25 -0.55 8.37 8.44 2k45A16 LEU 85 HA 0.00 0.17 0.98 -0.75 4.35 4.74 2k45A16 LEU 85 HB2 -0.23 0.23 0.26 -0.04 1.64 1.86 2k45A16 LEU 85 HB3 -0.58 -0.00 -0.04 -0.04 1.64 0.99 2k45A16 LEU 85 HG -0.80 0.03 0.01 -0.04 1.64 0.85 2k45A16 LEU 85 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 2k45A16 LEU 85 HD23 -1.07 -0.00 -0.09 -0.04 0.89 -0.31 2k45A16 VAL 86 H 0.16 0.53 0.29 -0.55 8.24 8.67 2k45A16 VAL 86 HA -0.22 0.28 0.95 -0.75 4.13 4.39 2k45A16 VAL 86 HB 0.07 0.03 -0.02 -0.04 2.12 2.16 2k45A16 VAL 86 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 2k45A16 VAL 86 HG23 0.29 -0.01 -0.14 -0.04 0.95 1.04 2k45A16 MET 87 H -0.39 0.59 0.32 -0.55 8.47 8.45 2k45A16 MET 87 HA -0.14 0.32 1.13 -0.75 4.52 5.08 2k45A16 MET 87 HB2 -0.06 0.02 -0.16 -0.04 2.15 1.91 2k45A16 MET 87 HB3 -0.72 -0.02 0.04 -0.04 2.03 1.29 2k45A16 MET 87 HG2 -0.02 -0.06 -0.28 -0.04 2.63 2.23 2k45A16 MET 87 HG3 -0.24 0.07 -0.05 -0.04 2.56 2.30 2k45A16 MET 87 HE3 -0.22 -0.01 -0.16 -0.04 2.10 1.66 2k45A16 ALA 88 H -0.18 0.56 0.29 -0.55 8.40 8.53 2k45A16 ALA 88 HA 0.04 0.14 1.21 -0.75 4.34 4.98 2k45A16 ALA 88 HB3 0.14 0.01 -0.02 -0.04 1.41 1.50 2k45A16 VAL 89 H 0.03 0.21 0.14 -0.55 8.24 8.06 2k45A16 VAL 89 HA 0.01 0.25 0.97 -0.75 4.13 4.60 2k45A16 VAL 89 HB 0.10 -0.01 -0.03 -0.04 2.12 2.15 2k45A16 VAL 89 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.85 2k45A16 VAL 89 HG23 0.05 -0.04 -0.08 -0.04 0.95 0.83 2k45A16 TYR 90 H -0.20 0.96 0.54 -0.55 8.29 9.04 2k45A16 TYR 90 HA -0.14 -0.07 1.06 -0.75 4.56 4.65 2k45A16 TYR 90 HB2 -0.49 0.03 -0.06 -0.04 3.06 2.50 2k45A16 TYR 90 HB3 -1.77 0.02 0.01 -0.04 2.98 1.20 2k45A16 TYR 90 HD2 0.00 -0.02 -0.21 -0.04 7.15 6.89 2k45A16 TYR 90 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.58 2k45A16 ASP 91 H -0.48 0.28 0.18 -0.55 8.40 7.84 2k45A16 ASP 91 HA 0.11 0.18 0.62 -0.75 4.63 4.78 2k45A16 ASP 91 HB2 -0.03 0.04 0.00 -0.04 2.71 2.67 2k45A16 ASP 91 HB3 -0.08 0.11 0.07 -0.04 2.70 2.76 2k45A16 PHE 92 H 0.36 0.41 0.11 -0.55 8.34 8.67 2k45A16 PHE 92 HA 0.21 0.14 0.87 -0.75 4.62 5.09 2k45A16 PHE 92 HB2 0.23 0.11 0.12 -0.04 3.15 3.56 2k45A16 PHE 92 HB3 0.14 -0.02 0.21 -0.04 3.06 3.34 2k45A16 PHE 92 HD2 0.10 0.02 -0.02 -0.04 7.28 7.33 2k45A16 PHE 92 HE2 0.06 0.04 0.00 -0.04 7.38 7.44 2k45A16 PHE 92 HZ 0.06 0.04 -0.00 -0.04 7.32 7.38 2k45A16 ASP 93 H -0.04 0.29 -0.01 -0.55 8.40 8.09 2k45A16 ASP 93 HA 0.04 0.12 0.12 -0.75 4.63 4.15 2k45A16 ASP 93 HB2 0.05 -0.01 -0.12 -0.04 2.71 2.59 2k45A16 ASP 93 HB3 -0.02 0.01 -0.24 -0.04 2.70 2.42 2k45A16 ARG 94 H -0.60 0.00 -0.62 -0.55 8.46 6.69 2k45A16 ARG 94 HA -0.21 0.01 0.26 -0.75 4.34 3.65 2k45A16 ARG 94 HB2 0.09 0.16 -0.15 -0.04 1.90 1.97 2k45A16 ARG 94 HB3 0.15 0.00 0.01 -0.04 1.80 1.92 2k45A16 ARG 94 HG2 0.41 -0.01 -0.03 -0.04 1.67 2.00 2k45A16 ARG 94 HG3 0.22 0.12 -0.20 -0.04 1.67 1.76 2k45A16 ARG 94 HD2 0.16 -0.02 -0.01 -0.04 3.22 3.30 2k45A16 ARG 94 HD3 0.11 -0.03 -0.01 -0.04 3.22 3.25 2k45A16 PHE 95 H 0.05 0.51 -0.48 -0.55 8.34 7.86 2k45A16 PHE 95 HA -0.04 0.15 0.91 -0.75 4.62 4.89 2k45A16 PHE 95 HB2 -0.01 0.00 -0.18 -0.04 3.15 2.92 2k45A16 PHE 95 HB3 -0.02 -0.00 0.13 -0.04 3.06 3.12 2k45A16 PHE 95 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 2k45A16 PHE 95 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.29 2k45A16 PHE 95 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.23 2k45A16 SER 96 H 0.14 0.19 0.12 -0.55 8.46 8.37 2k45A16 SER 96 HA -0.13 0.12 0.52 -0.75 4.49 4.24 2k45A16 SER 96 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 2k45A16 SER 96 HB3 0.10 0.00 0.12 -0.04 3.93 4.11 2k45A16 LYS 97 H -0.10 0.11 0.11 -0.55 8.42 7.99 2k45A16 LYS 97 HA -0.32 0.07 0.55 -0.75 4.32 3.86 2k45A16 LYS 97 HB2 -0.09 -0.01 0.12 -0.04 1.87 1.85 2k45A16 LYS 97 HB3 -0.13 0.07 -0.04 -0.04 1.79 1.64 2k45A16 LYS 97 HG2 -0.14 0.04 0.01 -0.04 1.46 1.33 2k45A16 LYS 97 HG3 -0.12 -0.04 0.07 -0.04 1.46 1.33 2k45A16 LYS 97 HD2 -0.07 0.00 0.01 -0.04 1.69 1.59 2k45A16 LYS 97 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.60 2k45A16 LYS 97 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2k45A16 LYS 97 HE3 -0.06 0.02 -0.04 -0.04 2.99 2.87 2k45A16 HIS 98 H -0.76 0.16 0.15 -0.55 8.41 7.41 2k45A16 HIS 98 HA -0.08 0.02 0.55 -0.75 4.63 4.38 2k45A16 HIS 98 HB2 -0.00 0.27 0.06 -0.04 3.26 3.55 2k45A16 HIS 98 HB3 -0.04 -0.40 0.14 -0.04 3.20 2.86 2k45A16 HIS 98 HD2 -0.16 -0.06 0.00 -0.04 6.97 6.71 2k45A16 HIS 98 HE1 0.15 0.00 0.01 -0.04 7.75 7.87 2k45A16 ASP 99 H -0.07 0.17 0.19 -0.55 8.40 8.15 2k45A16 ASP 99 HA -0.08 0.12 0.80 -0.75 4.63 4.71 2k45A16 ASP 99 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.67 2k45A16 ASP 99 HB3 -0.07 0.17 -0.03 -0.04 2.70 2.73 2k45A16 ILE 100 H -0.17 0.18 0.13 -0.55 8.25 7.84 2k45A16 ILE 100 HA -0.67 -0.15 0.84 -0.75 4.18 3.45 2k45A16 ILE 100 HB 0.34 0.00 0.11 -0.04 1.89 2.30 2k45A16 ILE 100 HG12 0.03 -0.05 -0.28 -0.04 1.49 1.15 2k45A16 ILE 100 HG13 0.11 0.11 -0.05 -0.04 1.21 1.33 2k45A16 ILE 100 HG23 0.06 0.09 0.09 -0.04 0.93 1.12 2k45A16 ILE 100 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.85 2k45A16 ILE 101 H -0.15 0.08 0.33 -0.55 8.25 7.96 2k45A16 ILE 101 HA -0.05 0.10 0.46 -0.75 4.18 3.94 2k45A16 ILE 101 HB 0.00 -0.01 -0.04 -0.04 1.89 1.81 2k45A16 ILE 101 HG12 -0.08 -0.15 -0.11 -0.04 1.49 1.11 2k45A16 ILE 101 HG13 -0.00 0.16 -0.10 -0.04 1.21 1.23 2k45A16 ILE 101 HG23 -0.02 0.00 0.03 -0.04 0.93 0.90 2k45A16 ILE 101 HD13 0.05 -0.02 -0.21 -0.04 0.88 0.66 2k45A16 GLY 102 H 0.00 0.63 0.25 -0.55 8.43 8.76 2k45A16 GLY 102 HA2 0.03 -0.22 0.56 -0.51 4.01 3.87 2k45A16 GLY 102 HA3 0.04 -0.03 0.16 -0.51 4.01 3.67 2k45A16 GLU 103 H 0.08 0.68 0.39 -0.55 8.60 9.20 2k45A16 GLU 103 HA 0.09 0.02 0.87 -0.75 4.29 4.52 2k45A16 GLU 103 HB2 0.06 0.14 0.12 -0.04 2.09 2.37 2k45A16 GLU 103 HB3 0.08 0.04 -0.28 -0.04 1.99 1.80 2k45A16 GLU 103 HG2 0.06 -0.01 -0.11 -0.04 2.34 2.23 2k45A16 GLU 103 HG3 0.06 0.00 -0.31 -0.04 2.34 2.05 2k45A16 PHE 104 H -0.02 0.71 0.46 -0.55 8.34 8.94 2k45A16 PHE 104 HA 0.03 0.13 0.80 -0.75 4.62 4.83 2k45A16 PHE 104 HB2 0.02 0.11 0.19 -0.04 3.15 3.43 2k45A16 PHE 104 HB3 0.01 -0.05 -0.12 -0.04 3.06 2.86 2k45A16 PHE 104 HD2 -0.00 0.04 -0.26 -0.04 7.28 7.01 2k45A16 PHE 104 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.12 2k45A16 PHE 104 HZ -0.01 -0.01 -0.16 -0.04 7.32 7.10 2k45A16 LYS 105 H 0.20 0.22 0.20 -0.55 8.42 8.49 2k45A16 LYS 105 HA -0.16 0.27 1.11 -0.75 4.32 4.78 2k45A16 LYS 105 HB2 0.05 -0.01 0.13 -0.04 1.87 2.00 2k45A16 LYS 105 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 2k45A16 LYS 105 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2k45A16 LYS 105 HG3 -0.02 0.04 -0.03 -0.04 1.46 1.40 2k45A16 LYS 105 HD2 0.00 -0.15 -0.61 -0.04 1.69 0.89 2k45A16 LYS 105 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 2k45A16 LYS 105 HE2 0.01 0.00 -0.14 -0.04 2.99 2.82 2k45A16 LYS 105 HE3 0.03 0.00 -0.16 -0.04 2.99 2.81 2k45A16 VAL 106 H -0.10 0.82 0.20 -0.55 8.24 8.60 2k45A16 VAL 106 HA 0.09 0.20 0.72 -0.75 4.13 4.38 2k45A16 VAL 106 HB 0.40 0.03 -0.14 -0.04 2.12 2.37 2k45A16 VAL 106 HG13 0.05 -0.02 0.02 -0.04 0.97 0.98 2k45A16 VAL 106 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.90 2k45A16 PRO 107 HA 0.01 -0.09 0.74 -0.51 4.44 4.59 2k45A16 PRO 107 HB2 0.01 -0.00 0.06 -0.04 2.28 2.31 2k45A16 PRO 107 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2k45A16 PRO 107 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 2k45A16 PRO 107 HG3 0.02 0.09 0.05 -0.04 2.03 2.15 2k45A16 PRO 107 HD2 0.04 0.14 0.15 -0.04 3.68 3.96 2k45A16 PRO 107 HD3 0.03 0.16 -0.09 -0.04 3.65 3.71 2k45A16 MET 108 H 0.01 0.31 0.47 -0.55 8.47 8.72 2k45A16 MET 108 HA 0.09 0.01 0.35 -0.75 4.52 4.21 2k45A16 MET 108 HB2 0.02 0.58 0.22 -0.04 2.15 2.93 2k45A16 MET 108 HB3 0.04 -0.07 -0.06 -0.04 2.03 1.90 2k45A16 MET 108 HG2 -0.02 -0.14 -0.04 -0.04 2.63 2.39 2k45A16 MET 108 HG3 -0.03 -0.05 -0.01 -0.04 2.56 2.43 2k45A16 MET 108 HE3 0.14 -0.00 -0.24 -0.04 2.10 1.95 2k45A16 ASN 109 H 0.02 0.04 -0.36 -0.55 8.53 7.69 2k45A16 ASN 109 HA 0.01 0.15 0.35 -0.75 4.76 4.52 2k45A16 ASN 109 HB2 0.01 -0.07 -0.10 -0.04 2.88 2.68 2k45A16 ASN 109 HB3 0.01 0.04 0.08 -0.04 2.79 2.88 2k45A16 ASN 109 HD21 0.01 0.52 0.15 -0.04 7.03 7.66 2k45A16 ASN 109 HD22 0.01 0.20 -0.36 -0.04 7.74 7.55 2k45A16 THR 110 H 0.02 0.28 -0.52 -0.55 8.28 7.51 2k45A16 THR 110 HA 0.00 0.12 0.64 -0.75 4.39 4.40 2k45A16 THR 110 HB 0.01 0.07 0.01 -0.04 4.32 4.36 2k45A16 THR 110 HG23 -0.00 -0.02 0.03 -0.04 1.22 1.18 2k45A16 VAL 111 H 0.03 0.13 -0.24 -0.55 8.24 7.61 2k45A16 VAL 111 HA -0.04 0.04 0.46 -0.75 4.13 3.84 2k45A16 VAL 111 HB 0.13 -0.03 -0.01 -0.04 2.12 2.17 2k45A16 VAL 111 HG13 -0.19 -0.03 -0.33 -0.04 0.97 0.39 2k45A16 VAL 111 HG23 0.02 0.07 -0.18 -0.04 0.95 0.82 2k45A16 ASP 112 H -0.06 0.19 0.15 -0.55 8.40 8.14 2k45A16 ASP 112 HA 0.00 0.16 0.72 -0.75 4.63 4.76 2k45A16 ASP 112 HB2 -0.03 0.09 0.07 -0.04 2.71 2.81 2k45A16 ASP 112 HB3 -0.06 -0.01 0.19 -0.04 2.70 2.78 2k45A16 PHE 113 H 0.10 0.32 -0.03 -0.55 8.34 8.19 2k45A16 PHE 113 HA -0.04 0.15 0.76 -0.75 4.62 4.72 2k45A16 PHE 113 HB2 -0.14 0.06 0.08 -0.04 3.15 3.11 2k45A16 PHE 113 HB3 -0.35 -0.02 0.13 -0.04 3.06 2.77 2k45A16 PHE 113 HD2 0.05 0.04 -0.16 -0.04 7.28 7.17 2k45A16 PHE 113 HE2 0.00 0.03 -0.27 -0.04 7.38 7.10 2k45A16 PHE 113 HZ -0.02 0.00 -0.13 -0.04 7.32 7.14 2k45A16 GLY 114 H -0.04 0.28 -0.49 -0.55 8.43 7.63 2k45A16 GLY 114 HA2 -0.02 0.13 0.66 -0.51 4.01 4.26 2k45A16 GLY 114 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 2k45A16 HIS 115 H 0.12 0.05 -0.10 -0.55 8.41 7.93 2k45A16 HIS 115 HA 0.14 0.26 0.91 -0.75 4.63 5.18 2k45A16 HIS 115 HB2 0.01 0.01 -0.03 -0.04 3.26 3.22 2k45A16 HIS 115 HB3 -0.01 -0.12 0.23 -0.04 3.20 3.26 2k45A16 HIS 115 HD2 0.02 0.06 0.04 -0.04 6.97 7.05 2k45A16 HIS 115 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 2k45A16 VAL 116 H 0.09 0.19 0.14 -0.55 8.24 8.10 2k45A16 VAL 116 HA 0.01 0.18 0.95 -0.75 4.13 4.51 2k45A16 VAL 116 HB -0.21 0.01 -0.12 -0.04 2.12 1.76 2k45A16 VAL 116 HG13 -0.08 -0.01 0.00 -0.04 0.97 0.85 2k45A16 VAL 116 HG23 -0.07 -0.00 -0.39 -0.04 0.95 0.44 2k45A16 THR 117 H -0.08 0.82 0.28 -0.55 8.28 8.76 2k45A16 THR 117 HA -0.21 0.09 0.83 -0.75 4.39 4.34 2k45A16 THR 117 HB -0.27 0.12 0.28 -0.04 4.32 4.41 2k45A16 THR 117 HG23 -0.21 -0.01 -0.13 -0.04 1.22 0.83 2k45A16 GLU 118 H -0.18 0.28 0.18 -0.55 8.60 8.33 2k45A16 GLU 118 HA -0.18 0.22 1.05 -0.75 4.29 4.63 2k45A16 GLU 118 HB2 -0.24 0.01 0.13 -0.04 2.09 1.95 2k45A16 GLU 118 HB3 -0.27 0.01 -0.07 -0.04 1.99 1.62 2k45A16 GLU 118 HG2 -0.18 -0.04 -0.23 -0.04 2.34 1.86 2k45A16 GLU 118 HG3 -0.13 0.05 -0.28 -0.04 2.34 1.94 2k45A16 GLU 119 H -0.17 0.77 0.33 -0.55 8.60 8.99 2k45A16 GLU 119 HA -0.70 0.09 0.62 -0.75 4.29 3.56 2k45A16 GLU 119 HB2 -0.20 0.02 0.00 -0.04 2.09 1.87 2k45A16 GLU 119 HB3 -0.24 0.10 -0.16 -0.04 1.99 1.64 2k45A16 GLU 119 HG2 -0.13 -0.03 -0.27 -0.04 2.34 1.86 2k45A16 GLU 119 HG3 -0.10 -0.03 -0.26 -0.04 2.34 1.92 2k45A16 TRP 120 H -0.38 0.19 0.13 -0.55 7.97 7.36 2k45A16 TRP 120 HA -0.03 0.04 0.91 -0.75 4.62 4.79 2k45A16 TRP 120 HB2 -0.03 0.02 0.17 -0.04 3.23 3.35 2k45A16 TRP 120 HB3 -0.02 0.02 0.01 -0.04 3.23 3.20 2k45A16 TRP 120 HD1 -0.01 0.02 0.02 -0.04 7.22 7.21 2k45A16 TRP 120 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.15 2k45A16 TRP 120 HE3 0.02 0.05 -0.27 -0.04 7.59 7.35 2k45A16 TRP 120 HZ2 0.01 0.01 -0.06 -0.04 7.44 7.36 2k45A16 TRP 120 HZ3 0.08 -0.00 -0.25 -0.04 7.13 6.91 2k45A16 TRP 120 HH2 0.02 0.01 -0.11 -0.04 7.19 7.07 2k45A16 ARG 121 H 0.10 0.37 0.18 -0.55 8.46 8.56 2k45A16 ARG 121 HA -0.06 0.19 0.85 -0.75 4.34 4.57 2k45A16 ARG 121 HB2 -0.22 -0.01 -0.13 -0.04 1.90 1.49 2k45A16 ARG 121 HB3 -0.36 0.13 0.10 -0.04 1.80 1.63 2k45A16 ARG 121 HG2 -1.40 -0.02 -0.13 -0.04 1.67 0.08 2k45A16 ARG 121 HG3 -0.83 0.04 -0.31 -0.04 1.67 0.53 2k45A16 ARG 121 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 2k45A16 ARG 121 HD3 -0.11 -0.23 0.17 -0.04 3.22 3.01 2k45A16 ASP 122 H -0.06 0.19 0.17 -0.55 8.40 8.15 2k45A16 ASP 122 HA -0.01 0.01 0.63 -0.75 4.63 4.50 2k45A16 ASP 122 HB2 0.02 0.01 0.00 -0.04 2.71 2.70 2k45A16 ASP 122 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 2k45A16 LEU 123 H 0.00 0.28 0.39 -0.55 8.37 8.50 2k45A16 LEU 123 HA 0.12 0.17 0.80 -0.75 4.35 4.68 2k45A16 LEU 123 HB2 0.03 -0.01 -0.22 -0.04 1.64 1.40 2k45A16 LEU 123 HB3 0.05 -0.02 -0.21 -0.04 1.64 1.42 2k45A16 LEU 123 HG 0.10 -0.05 -0.23 -0.04 1.64 1.41 2k45A16 LEU 123 HD13 0.13 0.02 -0.30 -0.04 0.93 0.73 2k45A16 LEU 123 HD23 -0.02 -0.00 -0.24 -0.04 0.89 0.59 2k45A16 GLN 124 H 0.10 0.70 0.31 -0.55 8.47 9.04 2k45A16 GLN 124 HA 0.04 -0.01 1.04 -0.75 4.36 4.67 2k45A16 GLN 124 HB2 0.04 0.07 0.01 -0.04 2.15 2.23 2k45A16 GLN 124 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 2k45A16 GLN 124 HG2 0.07 -0.03 0.15 -0.04 2.40 2.55 2k45A16 GLN 124 HG3 0.05 0.01 -0.09 -0.04 2.39 2.32 2k45A16 GLN 124 HE21 0.10 -0.13 0.09 -0.04 6.97 6.99 2k45A16 GLN 124 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 2k45A16 SER 125 H 0.03 -0.12 0.17 -0.55 8.46 7.99 2k45A16 SER 125 HA 0.02 0.34 0.87 -0.75 4.49 4.97 2k45A16 SER 125 HB2 0.01 -0.17 0.22 -0.04 3.95 3.97 2k45A16 SER 125 HB3 0.01 0.16 0.06 -0.04 3.93 4.12 2k45A16 ALA 126 H 0.03 0.13 0.08 -0.55 8.40 8.09 2k45A16 ALA 126 HA 0.03 0.15 0.86 -0.75 4.34 4.62 2k45A16 ALA 126 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.33 2k45A16 GLU 127 H 0.02 0.19 0.01 -0.55 8.60 8.27 2k45A16 GLU 127 HA 0.01 0.23 0.88 -0.75 4.29 4.66 2k45A16 GLU 127 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 2k45A16 GLU 127 HB3 0.01 -0.02 0.21 -0.04 1.99 2.15 2k45A16 GLU 127 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 2k45A16 GLU 127 HG3 0.00 0.04 0.01 -0.04 2.34 2.36 2k45A16 LYS 128 H 0.03 0.34 -0.21 -0.55 8.42 8.04 2k45A16 LYS 128 HA 0.02 0.25 0.60 -0.75 4.32 4.44 2k45A16 LYS 128 HB2 0.04 -0.03 -0.22 -0.04 1.87 1.62 2k45A16 LYS 128 HB3 0.07 0.02 -0.03 -0.04 1.79 1.81 2k45A16 LYS 128 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 2k45A16 LYS 128 HG3 0.01 0.03 -0.03 -0.04 1.46 1.42 2k45A16 LYS 128 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 2k45A16 LYS 128 HD3 -0.05 0.01 -0.05 -0.04 1.68 1.54 2k45A16 LYS 128 HE2 -0.00 0.02 -0.09 -0.04 2.99 2.87 2k45A16 LYS 128 HE3 0.03 -0.03 -0.14 -0.04 2.99 2.81