============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 26 1.000 48.980 3.002 -23.494 -99.200 -91.000 HIS 39 0.900 59.896 21.020 -30.010 -99.200 -91.000 PHE 58 1.000 51.443 17.297 -31.657 -99.200 -91.000 PHE 59 1.000 45.670 20.161 -27.405 -99.200 -91.000 HIS 61 0.900 49.637 20.592 -22.306 -99.200 -91.000 TRP 69 1.040 48.529 19.531 -17.867 -99.200 -91.000 TRP6 69 1.020 48.487 17.216 -18.341 -99.200 -91.000 PHE 73 1.000 42.474 15.056 -18.965 -99.200 -91.000 PHE 80 1.000 41.005 10.003 -30.354 -99.200 -91.000 TRP 106 1.040 64.800 23.866 -7.471 -99.200 -91.000 TRP6 106 1.020 65.426 21.744 -6.626 -99.200 -91.000 PHE 118 1.000 49.357 19.835 -8.216 -99.200 -91.000 PHE 119 1.000 50.314 22.755 -13.081 -99.200 -91.000 PHE 146 1.000 61.988 2.610 -6.444 -99.200 -91.000 TYR 155 0.840 65.548 12.761 -14.347 -99.200 -91.000 TYR 178 0.840 37.394 10.648 -6.218 -99.200 -91.000 HIS 186 0.900 59.688 4.366 -9.966 -99.200 -91.000 TYR 189 0.840 71.661 4.444 -16.895 -99.200 -91.000 HIS 215 0.900 70.907 -5.298 -22.654 -99.200 -91.000 TYR 224 0.840 55.907 -5.138 -25.355 -99.200 -91.000 TYR 228 0.840 50.104 -5.341 -14.982 -99.200 -91.000 PHE 236 1.000 43.803 -6.075 -4.800 -99.200 -91.000 PHE 242 1.000 53.489 -1.998 -11.132 -99.200 -91.000 TYR 248 0.840 71.284 2.359 -11.956 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zk3D1 SER 1 HA 0.02 0.02 0.25 -0.75 4.49 4.03 1zk3D1 SER 1 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 1zk3D1 SER 1 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 1zk3D1 ASN 2 H -0.00 0.16 0.04 -0.55 8.53 8.18 1zk3D1 ASN 2 HA -0.02 0.26 0.31 -0.75 4.76 4.55 1zk3D1 ASN 2 HB2 -0.01 0.12 -0.27 -0.04 2.88 2.69 1zk3D1 ASN 2 HB3 -0.01 -0.04 0.27 -0.04 2.79 2.97 1zk3D1 ASN 2 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1zk3D1 ASN 2 HD22 -0.00 0.01 -0.12 -0.04 7.74 7.58 1zk3D1 ARG 3 H -0.01 0.07 -0.22 -0.55 8.46 7.75 1zk3D1 ARG 3 HA -0.02 0.12 0.56 -0.75 4.34 4.25 1zk3D1 ARG 3 HB2 -0.00 -0.03 -0.01 -0.04 1.90 1.82 1zk3D1 ARG 3 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.75 1zk3D1 ARG 3 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 1zk3D1 ARG 3 HG3 0.01 0.18 -0.12 -0.04 1.67 1.71 1zk3D1 ARG 3 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1zk3D1 ARG 3 HD3 0.05 -0.02 -0.05 -0.04 3.22 3.16 1zk3D1 LEU 4 H -0.06 0.39 -0.21 -0.55 8.37 7.94 1zk3D1 LEU 4 HA -0.13 0.21 0.73 -0.75 4.35 4.41 1zk3D1 LEU 4 HB2 -0.17 0.01 -0.16 -0.04 1.64 1.28 1zk3D1 LEU 4 HB3 -0.25 -0.01 0.01 -0.04 1.64 1.35 1zk3D1 LEU 4 HG -0.19 -0.11 -0.30 -0.04 1.64 1.00 1zk3D1 LEU 4 HD13 -0.79 -0.01 -0.09 -0.04 0.93 -0.00 1zk3D1 LEU 4 HD23 -0.26 0.10 -0.20 -0.04 0.89 0.48 1zk3D1 ASP 5 H -0.05 0.24 -0.36 -0.55 8.40 7.68 1zk3D1 ASP 5 HA -0.05 0.06 0.41 -0.75 4.63 4.30 1zk3D1 ASP 5 HB2 -0.03 0.09 0.19 -0.04 2.71 2.92 1zk3D1 ASP 5 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.73 1zk3D1 GLY 6 H -0.05 0.21 0.23 -0.55 8.43 8.28 1zk3D1 GLY 6 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.85 1zk3D1 GLY 6 HA3 -0.03 0.06 0.51 -0.51 4.01 4.04 1zk3D1 LYS 7 H -0.08 0.45 -0.50 -0.55 8.42 7.73 1zk3D1 LYS 7 HA -0.06 0.10 0.44 -0.75 4.32 4.05 1zk3D1 LYS 7 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.67 1zk3D1 LYS 7 HB3 -0.13 -0.11 -0.08 -0.04 1.79 1.43 1zk3D1 LYS 7 HG2 -0.10 0.07 -0.30 -0.04 1.46 1.08 1zk3D1 LYS 7 HG3 -0.17 -0.09 -0.08 -0.04 1.46 1.08 1zk3D1 LYS 7 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 1zk3D1 LYS 7 HD3 -0.06 0.03 -0.09 -0.04 1.68 1.52 1zk3D1 LYS 7 HE2 -0.07 -0.10 -0.02 -0.04 2.99 2.76 1zk3D1 LYS 7 HE3 -0.10 0.08 0.07 -0.04 2.99 3.00 1zk3D1 VAL 8 H -0.04 0.13 0.18 -0.55 8.24 7.96 1zk3D1 VAL 8 HA -0.10 0.20 0.92 -0.75 4.13 4.40 1zk3D1 VAL 8 HB 0.00 -0.04 0.22 -0.04 2.12 2.25 1zk3D1 VAL 8 HG13 0.06 0.01 -0.28 -0.04 0.97 0.71 1zk3D1 VAL 8 HG23 0.01 0.05 -0.23 -0.04 0.95 0.74 1zk3D1 ALA 9 H -0.05 0.82 0.26 -0.55 8.40 8.88 1zk3D1 ALA 9 HA 0.02 0.37 1.29 -0.75 4.34 5.26 1zk3D1 ALA 9 HB3 0.19 -0.02 -0.11 -0.04 1.41 1.44 1zk3D1 ILE 10 H 0.03 0.58 0.39 -0.55 8.25 8.70 1zk3D1 ILE 10 HA -0.04 0.26 1.03 -0.75 4.18 4.68 1zk3D1 ILE 10 HB -0.08 -0.00 0.21 -0.04 1.89 1.97 1zk3D1 ILE 10 HG12 -0.22 0.03 -0.04 -0.04 1.49 1.22 1zk3D1 ILE 10 HG13 -0.24 0.07 -0.23 -0.04 1.21 0.77 1zk3D1 ILE 10 HG23 -0.07 -0.04 -0.19 -0.04 0.93 0.58 1zk3D1 ILE 10 HD13 -0.83 -0.01 -0.12 -0.04 0.88 -0.12 1zk3D1 ILE 11 H -0.00 0.75 0.30 -0.55 8.25 8.75 1zk3D1 ILE 11 HA 0.02 0.25 1.14 -0.75 4.18 4.84 1zk3D1 ILE 11 HB -0.03 -0.05 0.12 -0.04 1.89 1.89 1zk3D1 ILE 11 HG12 -0.12 0.05 -0.19 -0.04 1.49 1.18 1zk3D1 ILE 11 HG13 -0.01 -0.02 -0.52 -0.04 1.21 0.63 1zk3D1 ILE 11 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.69 1zk3D1 ILE 11 HD13 -0.33 0.01 -0.22 -0.04 0.88 0.29 1zk3D1 THR 12 H 0.08 0.53 0.31 -0.55 8.28 8.66 1zk3D1 THR 12 HA 0.02 0.02 0.65 -0.75 4.39 4.32 1zk3D1 THR 12 HB 0.07 -0.06 0.09 -0.04 4.32 4.38 1zk3D1 THR 12 HG23 0.16 0.07 -0.00 -0.04 1.22 1.41 1zk3D1 GLY 13 H 0.05 0.24 0.17 -0.55 8.43 8.34 1zk3D1 GLY 13 HA2 0.06 -0.01 0.49 -0.51 4.01 4.04 1zk3D1 GLY 13 HA3 0.04 0.02 0.50 -0.51 4.01 4.06 1zk3D1 GLY 14 H 0.06 0.25 0.03 -0.55 8.43 8.23 1zk3D1 GLY 14 HA2 -0.01 -0.02 0.50 -0.51 4.01 3.98 1zk3D1 GLY 14 HA3 0.01 0.17 0.19 -0.51 4.01 3.86 1zk3D1 THR 15 H 0.06 0.05 -0.35 -0.55 8.28 7.48 1zk3D1 THR 15 HA 0.02 0.31 0.68 -0.75 4.39 4.64 1zk3D1 THR 15 HB -0.04 0.06 -0.09 -0.04 4.32 4.20 1zk3D1 THR 15 HG23 0.14 0.03 -0.20 -0.04 1.22 1.15 1zk3D1 LEU 16 H 0.01 0.20 -0.15 -0.55 8.37 7.88 1zk3D1 LEU 16 HA -0.01 0.25 0.66 -0.75 4.35 4.49 1zk3D1 LEU 16 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.50 1zk3D1 LEU 16 HB3 -0.00 -0.08 0.08 -0.04 1.64 1.60 1zk3D1 LEU 16 HG -0.00 -0.01 -0.55 -0.04 1.64 1.04 1zk3D1 LEU 16 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1zk3D1 LEU 16 HD23 -0.02 0.04 0.07 -0.04 0.89 0.94 1zk3D1 GLY 17 H -0.01 0.18 0.14 -0.55 8.43 8.19 1zk3D1 GLY 17 HA2 -0.01 0.11 0.38 -0.51 4.01 3.98 1zk3D1 GLY 17 HA3 -0.00 -0.03 0.43 -0.51 4.01 3.90 1zk3D1 ILE 18 H 0.00 0.13 0.19 -0.55 8.25 8.03 1zk3D1 ILE 18 HA -0.03 0.00 0.42 -0.75 4.18 3.82 1zk3D1 ILE 18 HB 0.00 0.03 0.16 -0.04 1.89 2.04 1zk3D1 ILE 18 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1zk3D1 ILE 18 HG13 0.01 -0.11 0.09 -0.04 1.21 1.16 1zk3D1 ILE 18 HG23 -0.02 0.03 -0.14 -0.04 0.93 0.76 1zk3D1 ILE 18 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 1zk3D1 GLY 19 H -0.01 0.17 0.01 -0.55 8.43 8.06 1zk3D1 GLY 19 HA2 -0.07 0.04 0.32 -0.51 4.01 3.80 1zk3D1 GLY 19 HA3 -0.02 0.31 0.39 -0.51 4.01 4.18 1zk3D1 LEU 20 H -0.03 0.36 -0.56 -0.55 8.37 7.59 1zk3D1 LEU 20 HA -0.03 0.29 0.26 -0.75 4.35 4.11 1zk3D1 LEU 20 HB2 -0.02 -0.15 -0.56 -0.04 1.64 0.87 1zk3D1 LEU 20 HB3 -0.03 0.03 -0.28 -0.04 1.64 1.33 1zk3D1 LEU 20 HG -0.03 0.00 -0.27 -0.04 1.64 1.30 1zk3D1 LEU 20 HD13 -0.01 0.03 -0.08 -0.04 0.93 0.82 1zk3D1 LEU 20 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 1zk3D1 ALA 21 H -0.06 0.43 -0.27 -0.55 8.40 7.96 1zk3D1 ALA 21 HA -0.07 0.06 0.33 -0.75 4.34 3.90 1zk3D1 ALA 21 HB3 -0.08 0.00 -0.10 -0.04 1.41 1.19 1zk3D1 ILE 22 H -0.14 0.55 -0.14 -0.55 8.25 7.97 1zk3D1 ILE 22 HA -0.25 -0.01 0.37 -0.75 4.18 3.53 1zk3D1 ILE 22 HB -0.29 0.11 0.08 -0.04 1.89 1.75 1zk3D1 ILE 22 HG12 -0.16 -0.03 -0.11 -0.04 1.49 1.14 1zk3D1 ILE 22 HG13 -0.14 0.15 -0.01 -0.04 1.21 1.17 1zk3D1 ILE 22 HG23 -0.95 0.01 -0.18 -0.04 0.93 -0.24 1zk3D1 ILE 22 HD13 -0.11 -0.03 -0.17 -0.04 0.88 0.53 1zk3D1 ALA 23 H -0.17 0.50 -0.21 -0.55 8.40 7.97 1zk3D1 ALA 23 HA -0.14 0.02 0.31 -0.75 4.34 3.78 1zk3D1 ALA 23 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 1zk3D1 THR 24 H -0.06 0.47 -0.25 -0.55 8.28 7.89 1zk3D1 THR 24 HA -0.00 0.08 0.38 -0.75 4.39 4.10 1zk3D1 THR 24 HB -0.05 0.01 0.15 -0.04 4.32 4.39 1zk3D1 THR 24 HG23 -0.01 -0.00 -0.08 -0.04 1.22 1.08 1zk3D1 LYS 25 H -0.04 0.57 -0.08 -0.55 8.42 8.32 1zk3D1 LYS 25 HA 0.04 0.03 0.39 -0.75 4.32 4.03 1zk3D1 LYS 25 HB2 0.03 0.07 0.04 -0.04 1.87 1.97 1zk3D1 LYS 25 HB3 0.08 -0.01 -0.07 -0.04 1.79 1.74 1zk3D1 LYS 25 HG2 -0.15 0.13 0.03 -0.04 1.46 1.43 1zk3D1 LYS 25 HG3 -0.38 -0.13 -0.10 -0.04 1.46 0.81 1zk3D1 LYS 25 HD2 0.00 0.02 -0.04 -0.04 1.69 1.64 1zk3D1 LYS 25 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1zk3D1 LYS 25 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 1zk3D1 LYS 25 HE3 -0.42 -0.07 -0.03 -0.04 2.99 2.42 1zk3D1 PHE 26 H 0.21 0.62 -0.26 -0.55 8.34 8.35 1zk3D1 PHE 26 HA -0.02 -0.01 0.33 -0.75 4.62 4.17 1zk3D1 PHE 26 HB2 -0.03 0.08 0.08 -0.04 3.15 3.24 1zk3D1 PHE 26 HB3 -0.05 0.03 -0.19 -0.04 3.06 2.81 1zk3D1 PHE 26 HD2 -0.03 -0.06 -0.19 -0.04 7.28 6.97 1zk3D1 PHE 26 HE2 -0.01 -0.06 -0.34 -0.04 7.38 6.93 1zk3D1 PHE 26 HZ -0.01 0.04 -0.22 -0.04 7.32 7.08 1zk3D1 VAL 27 H 0.11 0.58 -0.11 -0.55 8.24 8.27 1zk3D1 VAL 27 HA -0.00 0.38 0.43 -0.75 4.13 4.18 1zk3D1 VAL 27 HB 0.02 0.07 0.11 -0.04 2.12 2.28 1zk3D1 VAL 27 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1zk3D1 VAL 27 HG23 0.00 0.05 -0.04 -0.04 0.95 0.92 1zk3D1 GLU 28 H 0.05 0.50 -0.25 -0.55 8.60 8.36 1zk3D1 GLU 28 HA 0.02 0.00 0.41 -0.75 4.29 3.96 1zk3D1 GLU 28 HB2 0.03 0.12 0.14 -0.04 2.09 2.35 1zk3D1 GLU 28 HB3 0.06 0.11 0.13 -0.04 1.99 2.25 1zk3D1 GLU 28 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1zk3D1 GLU 28 HG3 0.03 -0.03 0.09 -0.04 2.34 2.39 1zk3D1 GLU 29 H 0.04 0.44 -0.51 -0.55 8.60 8.02 1zk3D1 GLU 29 HA 0.01 -0.00 0.77 -0.75 4.29 4.31 1zk3D1 GLU 29 HB2 -0.03 0.20 0.09 -0.04 2.09 2.30 1zk3D1 GLU 29 HB3 -0.04 -0.33 0.14 -0.04 1.99 1.72 1zk3D1 GLU 29 HG2 0.07 0.20 -0.04 -0.04 2.34 2.53 1zk3D1 GLU 29 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 1zk3D1 GLY 30 H -0.01 0.63 -0.40 -0.55 8.43 8.10 1zk3D1 GLY 30 HA2 -0.03 0.04 0.28 -0.51 4.01 3.79 1zk3D1 GLY 30 HA3 -0.04 -0.03 0.58 -0.51 4.01 4.01 1zk3D1 ALA 31 H -0.06 0.38 -0.07 -0.55 8.40 8.11 1zk3D1 ALA 31 HA -0.11 0.29 0.76 -0.75 4.34 4.52 1zk3D1 ALA 31 HB3 -0.14 -0.05 -0.17 -0.04 1.41 1.02 1zk3D1 LYS 32 H -0.18 0.66 0.35 -0.55 8.42 8.70 1zk3D1 LYS 32 HA -0.43 0.23 0.75 -0.75 4.32 4.11 1zk3D1 LYS 32 HB2 -0.44 -0.10 0.19 -0.04 1.87 1.48 1zk3D1 LYS 32 HB3 -1.68 -0.00 0.03 -0.04 1.79 0.10 1zk3D1 LYS 32 HG2 -0.17 0.04 0.10 -0.04 1.46 1.39 1zk3D1 LYS 32 HG3 -0.12 0.05 0.08 -0.04 1.46 1.43 1zk3D1 LYS 32 HD2 -0.22 0.18 0.15 -0.04 1.69 1.77 1zk3D1 LYS 32 HD3 -0.24 -0.04 0.08 -0.04 1.68 1.44 1zk3D1 LYS 32 HE2 -0.00 -0.01 0.06 -0.04 2.99 3.00 1zk3D1 LYS 32 HE3 -0.00 -0.04 0.05 -0.04 2.99 2.95 1zk3D1 VAL 33 H -0.39 0.77 0.40 -0.55 8.24 8.48 1zk3D1 VAL 33 HA -0.07 0.31 1.18 -0.75 4.13 4.79 1zk3D1 VAL 33 HB -0.02 -0.00 0.06 -0.04 2.12 2.13 1zk3D1 VAL 33 HG13 0.02 -0.06 -0.24 -0.04 0.97 0.65 1zk3D1 VAL 33 HG23 0.08 0.05 -0.33 -0.04 0.95 0.72 1zk3D1 MET 34 H 0.03 0.54 0.27 -0.55 8.47 8.76 1zk3D1 MET 34 HA 0.15 0.26 0.92 -0.75 4.52 5.09 1zk3D1 MET 34 HB2 0.18 0.09 -0.09 -0.04 2.15 2.30 1zk3D1 MET 34 HB3 -0.02 -0.05 0.18 -0.04 2.03 2.10 1zk3D1 MET 34 HG2 -0.16 -0.00 -0.11 -0.04 2.63 2.31 1zk3D1 MET 34 HG3 -0.06 -0.09 -0.28 -0.04 2.56 2.10 1zk3D1 MET 34 HE3 -0.13 0.01 -0.23 -0.04 2.10 1.71 1zk3D1 ILE 35 H 0.11 0.62 0.31 -0.55 8.25 8.74 1zk3D1 ILE 35 HA 0.04 0.25 1.07 -0.75 4.18 4.78 1zk3D1 ILE 35 HB 0.12 -0.23 -0.10 -0.04 1.89 1.63 1zk3D1 ILE 35 HG12 0.17 0.25 0.05 -0.04 1.49 1.92 1zk3D1 ILE 35 HG13 0.40 -0.18 -0.10 -0.04 1.21 1.29 1zk3D1 ILE 35 HG23 0.03 0.05 -0.09 -0.04 0.93 0.88 1zk3D1 ILE 35 HD13 0.11 -0.01 -0.19 -0.04 0.88 0.74 1zk3D1 THR 36 H 0.05 0.36 0.43 -0.55 8.28 8.58 1zk3D1 THR 36 HA -0.14 0.37 1.14 -0.75 4.39 5.01 1zk3D1 THR 36 HB -0.01 0.03 0.16 -0.04 4.32 4.46 1zk3D1 THR 36 HG23 -0.09 0.06 -0.27 -0.04 1.22 0.88 1zk3D1 ASP 37 H 0.01 0.43 0.40 -0.55 8.40 8.70 1zk3D1 ASP 37 HA 0.04 0.01 0.51 -0.75 4.63 4.44 1zk3D1 ASP 37 HB2 0.18 0.22 0.15 -0.04 2.71 3.22 1zk3D1 ASP 37 HB3 0.28 0.06 -0.12 -0.04 2.70 2.88 1zk3D1 ARG 38 H -0.11 0.14 0.19 -0.55 8.46 8.12 1zk3D1 ARG 38 HA -0.08 0.14 0.61 -0.75 4.34 4.25 1zk3D1 ARG 38 HB2 -0.25 0.06 0.07 -0.04 1.90 1.74 1zk3D1 ARG 38 HB3 -0.16 -0.00 -0.02 -0.04 1.80 1.58 1zk3D1 ARG 38 HG2 -0.17 0.02 0.05 -0.04 1.67 1.53 1zk3D1 ARG 38 HG3 -0.20 -0.10 0.19 -0.04 1.67 1.52 1zk3D1 ARG 38 HD2 -1.57 -0.03 -0.09 -0.04 3.22 1.49 1zk3D1 ARG 38 HD3 -0.51 0.05 -0.05 -0.04 3.22 2.68 1zk3D1 HIS 39 H 0.00 0.05 -0.23 -0.55 8.41 7.69 1zk3D1 HIS 39 HA 0.01 0.22 0.85 -0.75 4.63 4.95 1zk3D1 HIS 39 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.33 1zk3D1 HIS 39 HB3 -0.04 -0.03 0.06 -0.04 3.20 3.15 1zk3D1 HIS 39 HD2 0.00 -0.02 0.03 -0.04 6.97 6.94 1zk3D1 HIS 39 HE1 -0.00 0.07 -0.03 -0.04 7.75 7.74 1zk3D1 SER 40 H 0.08 0.31 0.11 -0.55 8.46 8.42 1zk3D1 SER 40 HA -0.23 0.09 0.42 -0.75 4.49 4.01 1zk3D1 SER 40 HB2 0.09 0.08 0.03 -0.04 3.95 4.11 1zk3D1 SER 40 HB3 0.22 0.05 0.04 -0.04 3.93 4.20 1zk3D1 ASP 41 H -0.01 0.04 -0.15 -0.55 8.40 7.74 1zk3D1 ASP 41 HA -0.07 0.16 0.37 -0.75 4.63 4.33 1zk3D1 ASP 41 HB2 -0.05 0.11 -0.01 -0.04 2.71 2.71 1zk3D1 ASP 41 HB3 -0.03 0.05 0.09 -0.04 2.70 2.78 1zk3D1 VAL 42 H -0.09 0.04 -0.15 -0.55 8.24 7.49 1zk3D1 VAL 42 HA -0.11 0.18 0.51 -0.75 4.13 3.96 1zk3D1 VAL 42 HB -0.08 0.10 0.03 -0.04 2.12 2.13 1zk3D1 VAL 42 HG13 -0.09 -0.00 -0.01 -0.04 0.97 0.83 1zk3D1 VAL 42 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1zk3D1 GLY 43 H -0.39 0.21 -0.33 -0.55 8.43 7.37 1zk3D1 GLY 43 HA2 -0.43 0.02 0.26 -0.51 4.01 3.35 1zk3D1 GLY 43 HA3 -1.85 0.07 0.21 -0.51 4.01 1.93 1zk3D1 GLU 44 H -0.60 0.52 -0.08 -0.55 8.60 7.90 1zk3D1 GLU 44 HA -0.05 0.04 0.43 -0.75 4.29 3.96 1zk3D1 GLU 44 HB2 -0.11 0.09 0.08 -0.04 2.09 2.10 1zk3D1 GLU 44 HB3 -0.01 0.03 0.05 -0.04 1.99 2.01 1zk3D1 GLU 44 HG2 -0.15 -0.06 0.10 -0.04 2.34 2.19 1zk3D1 GLU 44 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 1zk3D1 LYS 45 H -0.17 0.19 -0.40 -0.55 8.42 7.49 1zk3D1 LYS 45 HA -0.05 0.07 0.42 -0.75 4.32 4.01 1zk3D1 LYS 45 HB2 -0.08 0.10 0.14 -0.04 1.87 1.99 1zk3D1 LYS 45 HB3 -0.08 0.06 0.09 -0.04 1.79 1.82 1zk3D1 LYS 45 HG2 -0.04 0.00 -0.05 -0.04 1.46 1.33 1zk3D1 LYS 45 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 1zk3D1 LYS 45 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 1zk3D1 LYS 45 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 1zk3D1 LYS 45 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.94 1zk3D1 LYS 45 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1zk3D1 ALA 46 H -0.12 0.41 -0.23 -0.55 8.40 7.91 1zk3D1 ALA 46 HA -0.03 0.02 0.40 -0.75 4.34 3.97 1zk3D1 ALA 46 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1zk3D1 ALA 47 H -0.01 0.40 -0.14 -0.55 8.40 8.11 1zk3D1 ALA 47 HA 0.05 0.03 0.26 -0.75 4.34 3.92 1zk3D1 ALA 47 HB3 0.11 0.04 -0.14 -0.04 1.41 1.38 1zk3D1 LYS 48 H 0.01 0.33 -0.23 -0.55 8.42 7.98 1zk3D1 LYS 48 HA 0.03 0.29 0.47 -0.75 4.32 4.35 1zk3D1 LYS 48 HB2 0.01 -0.00 0.14 -0.04 1.87 1.97 1zk3D1 LYS 48 HB3 -0.00 0.04 0.08 -0.04 1.79 1.86 1zk3D1 LYS 48 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 1zk3D1 LYS 48 HG3 0.02 0.02 0.09 -0.04 1.46 1.54 1zk3D1 LYS 48 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1zk3D1 LYS 48 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1zk3D1 LYS 48 HE2 0.01 0.06 0.02 -0.04 2.99 3.03 1zk3D1 LYS 48 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 1zk3D1 SER 49 H -0.00 0.33 -0.38 -0.55 8.46 7.86 1zk3D1 SER 49 HA -0.00 0.01 0.47 -0.75 4.49 4.21 1zk3D1 SER 49 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.88 1zk3D1 SER 49 HB3 -0.01 0.02 0.11 -0.04 3.93 4.00 1zk3D1 VAL 50 H 0.01 0.36 -0.39 -0.55 8.24 7.68 1zk3D1 VAL 50 HA 0.00 0.05 0.72 -0.75 4.13 4.15 1zk3D1 VAL 50 HB 0.02 0.14 0.07 -0.04 2.12 2.30 1zk3D1 VAL 50 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1zk3D1 VAL 50 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1zk3D1 GLY 51 H 0.02 0.60 0.14 -0.55 8.43 8.64 1zk3D1 GLY 51 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1zk3D1 GLY 51 HA3 0.02 0.01 0.37 -0.51 4.01 3.90 1zk3D1 THR 52 H 0.03 0.08 0.16 -0.55 8.28 8.00 1zk3D1 THR 52 HA 0.04 0.20 0.67 -0.75 4.39 4.55 1zk3D1 THR 52 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 1zk3D1 THR 52 HG23 0.02 0.01 0.04 -0.04 1.22 1.26 1zk3D1 PRO 53 HA 0.12 0.33 0.46 -0.51 4.44 4.84 1zk3D1 PRO 53 HB2 0.05 0.01 0.06 -0.04 2.28 2.35 1zk3D1 PRO 53 HB3 0.05 0.03 0.11 -0.04 2.02 2.16 1zk3D1 PRO 53 HG2 0.03 0.01 0.11 -0.04 2.03 2.15 1zk3D1 PRO 53 HG3 0.05 0.05 0.13 -0.04 2.03 2.23 1zk3D1 PRO 53 HD2 0.04 0.06 0.24 -0.04 3.68 3.98 1zk3D1 PRO 53 HD3 0.04 0.15 0.28 -0.04 3.65 4.08 1zk3D1 ASP 54 H 0.08 0.00 -0.30 -0.55 8.40 7.64 1zk3D1 ASP 54 HA 0.21 0.16 0.43 -0.75 4.63 4.68 1zk3D1 ASP 54 HB2 0.08 0.07 0.06 -0.04 2.71 2.88 1zk3D1 ASP 54 HB3 0.07 -0.04 0.07 -0.04 2.70 2.76 1zk3D1 GLN 55 H 0.08 0.30 -0.29 -0.55 8.47 8.02 1zk3D1 GLN 55 HA -0.13 0.26 1.01 -0.75 4.36 4.75 1zk3D1 GLN 55 HB2 -0.04 0.07 0.04 -0.04 2.15 2.17 1zk3D1 GLN 55 HB3 -0.02 -0.02 -0.04 -0.04 2.02 1.90 1zk3D1 GLN 55 HG2 0.03 0.01 0.14 -0.04 2.40 2.54 1zk3D1 GLN 55 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 1zk3D1 GLN 55 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1zk3D1 GLN 55 HE22 -0.01 0.09 -0.02 -0.04 7.69 7.71 1zk3D1 ILE 56 H 0.10 0.52 0.09 -0.55 8.25 8.41 1zk3D1 ILE 56 HA 0.03 0.33 0.84 -0.75 4.18 4.62 1zk3D1 ILE 56 HB 0.00 0.05 -0.16 -0.04 1.89 1.74 1zk3D1 ILE 56 HG12 0.10 -0.08 -0.29 -0.04 1.49 1.18 1zk3D1 ILE 56 HG13 0.06 0.05 -0.04 -0.04 1.21 1.24 1zk3D1 ILE 56 HG23 0.04 -0.04 -0.19 -0.04 0.93 0.70 1zk3D1 ILE 56 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.74 1zk3D1 GLN 57 H 0.23 0.65 0.39 -0.55 8.47 9.20 1zk3D1 GLN 57 HA 0.16 0.10 0.78 -0.75 4.36 4.64 1zk3D1 GLN 57 HB2 0.19 0.05 -0.01 -0.04 2.15 2.35 1zk3D1 GLN 57 HB3 0.10 -0.05 0.08 -0.04 2.02 2.10 1zk3D1 GLN 57 HG2 0.10 -0.09 0.09 -0.04 2.40 2.46 1zk3D1 GLN 57 HG3 0.26 0.22 -0.35 -0.04 2.39 2.48 1zk3D1 GLN 57 HE21 -0.29 -0.04 -0.05 -0.04 6.97 6.55 1zk3D1 GLN 57 HE22 -0.02 0.51 -0.02 -0.04 7.69 8.11 1zk3D1 PHE 58 H 0.22 0.18 0.19 -0.55 8.34 8.37 1zk3D1 PHE 58 HA 0.07 0.30 1.04 -0.75 4.62 5.28 1zk3D1 PHE 58 HB2 0.03 0.11 -0.19 -0.04 3.15 3.06 1zk3D1 PHE 58 HB3 0.03 -0.03 -0.01 -0.04 3.06 3.01 1zk3D1 PHE 58 HD2 0.00 0.08 -0.22 -0.04 7.28 7.11 1zk3D1 PHE 58 HE2 -0.03 -0.10 -0.23 -0.04 7.38 6.98 1zk3D1 PHE 58 HZ -0.04 -0.02 -0.45 -0.04 7.32 6.77 1zk3D1 PHE 59 H -0.78 0.59 0.24 -0.55 8.34 7.84 1zk3D1 PHE 59 HA -0.47 0.13 0.80 -0.75 4.62 4.33 1zk3D1 PHE 59 HB2 -0.25 0.09 -0.23 -0.04 3.15 2.72 1zk3D1 PHE 59 HB3 -0.33 -0.05 -0.03 -0.04 3.06 2.60 1zk3D1 PHE 59 HD2 -0.23 -0.04 -0.20 -0.04 7.28 6.78 1zk3D1 PHE 59 HE2 -0.19 -0.03 -0.09 -0.04 7.38 7.04 1zk3D1 PHE 59 HZ -0.12 -0.07 -0.17 -0.04 7.32 6.93 1zk3D1 GLN 60 H -0.79 0.17 0.07 -0.55 8.47 7.37 1zk3D1 GLN 60 HA -0.30 0.21 0.57 -0.75 4.36 4.08 1zk3D1 GLN 60 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 1zk3D1 GLN 60 HB3 -0.30 0.03 0.14 -0.04 2.02 1.84 1zk3D1 GLN 60 HG2 -0.11 -0.04 -0.22 -0.04 2.40 1.99 1zk3D1 GLN 60 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 1zk3D1 GLN 60 HE21 -0.02 -0.06 0.08 -0.04 6.97 6.93 1zk3D1 GLN 60 HE22 -0.05 0.13 0.14 -0.04 7.69 7.87 1zk3D1 HIS 61 H -0.08 0.37 0.17 -0.55 8.41 8.32 1zk3D1 HIS 61 HA -0.15 0.08 0.52 -0.75 4.63 4.32 1zk3D1 HIS 61 HB2 0.06 0.22 -0.38 -0.04 3.26 3.13 1zk3D1 HIS 61 HB3 -0.13 -0.05 -0.18 -0.04 3.20 2.80 1zk3D1 HIS 61 HD2 -0.08 -0.05 0.01 -0.04 6.97 6.79 1zk3D1 HIS 61 HE1 -2.12 0.04 -0.19 -0.04 7.75 5.44 1zk3D1 ASP 62 H -0.54 0.27 0.09 -0.55 8.40 7.68 1zk3D1 ASP 62 HA -0.24 0.08 0.81 -0.75 4.63 4.52 1zk3D1 ASP 62 HB2 -0.15 0.07 0.04 -0.04 2.71 2.63 1zk3D1 ASP 62 HB3 -0.18 0.00 0.15 -0.04 2.70 2.63 1zk3D1 SER 63 H -0.16 0.15 0.06 -0.55 8.46 7.96 1zk3D1 SER 63 HA -0.09 0.15 0.26 -0.75 4.49 4.05 1zk3D1 SER 63 HB2 0.42 0.13 0.02 -0.04 3.95 4.48 1zk3D1 SER 63 HB3 0.11 -0.07 0.06 -0.04 3.93 4.00 1zk3D1 SER 64 H 0.02 -0.07 -0.43 -0.55 8.46 7.44 1zk3D1 SER 64 HA 0.28 0.25 0.45 -0.75 4.49 4.72 1zk3D1 SER 64 HB2 0.12 0.03 -0.05 -0.04 3.95 4.01 1zk3D1 SER 64 HB3 0.07 -0.07 -0.25 -0.04 3.93 3.64 1zk3D1 ASP 65 H -0.01 0.54 -0.40 -0.55 8.40 7.99 1zk3D1 ASP 65 HA 0.12 0.06 0.64 -0.75 4.63 4.70 1zk3D1 ASP 65 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.71 1zk3D1 ASP 65 HB3 -0.14 0.18 0.25 -0.04 2.70 2.96 1zk3D1 GLU 66 H 0.04 0.26 0.18 -0.55 8.60 8.53 1zk3D1 GLU 66 HA -0.14 0.14 0.28 -0.75 4.29 3.82 1zk3D1 GLU 66 HB2 -1.09 0.09 0.13 -0.04 2.09 1.17 1zk3D1 GLU 66 HB3 -0.26 -0.09 0.16 -0.04 1.99 1.76 1zk3D1 GLU 66 HG2 -0.30 -0.00 -0.25 -0.04 2.34 1.75 1zk3D1 GLU 66 HG3 -0.91 0.04 0.01 -0.04 2.34 1.43 1zk3D1 ASP 67 H -0.01 0.10 -0.02 -0.55 8.40 7.91 1zk3D1 ASP 67 HA -0.00 0.13 0.43 -0.75 4.63 4.43 1zk3D1 ASP 67 HB2 0.03 -0.05 0.05 -0.04 2.71 2.70 1zk3D1 ASP 67 HB3 0.02 0.06 0.02 -0.04 2.70 2.75 1zk3D1 GLY 68 H 0.13 0.06 -0.36 -0.55 8.43 7.72 1zk3D1 GLY 68 HA2 0.09 0.03 0.34 -0.51 4.01 3.97 1zk3D1 GLY 68 HA3 0.25 0.03 0.26 -0.51 4.01 4.04 1zk3D1 TRP 69 H 0.30 0.44 -0.39 -0.55 7.97 7.77 1zk3D1 TRP 69 HA -0.21 -0.02 0.32 -0.75 4.62 3.95 1zk3D1 TRP 69 HB2 -0.03 0.31 0.13 -0.04 3.23 3.60 1zk3D1 TRP 69 HB3 -0.01 0.02 -0.11 -0.04 3.23 3.09 1zk3D1 TRP 69 HD1 0.22 0.01 -0.21 -0.04 7.22 7.19 1zk3D1 TRP 69 HE1 0.32 0.49 0.15 -0.04 10.20 11.12 1zk3D1 TRP 69 HE3 0.30 0.02 -0.03 -0.04 7.59 7.84 1zk3D1 TRP 69 HZ2 0.16 -0.04 -0.01 -0.04 7.44 7.52 1zk3D1 TRP 69 HZ3 0.24 0.06 -0.06 -0.04 7.13 7.32 1zk3D1 TRP 69 HH2 0.12 -0.04 -0.06 -0.04 7.19 7.17 1zk3D1 THR 70 H 0.11 0.38 -0.17 -0.55 8.28 8.05 1zk3D1 THR 70 HA 0.05 0.11 0.47 -0.75 4.39 4.27 1zk3D1 THR 70 HB 0.01 0.08 0.13 -0.04 4.32 4.51 1zk3D1 THR 70 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1zk3D1 LYS 71 H 0.01 0.27 -0.14 -0.55 8.42 8.01 1zk3D1 LYS 71 HA -0.03 0.06 0.42 -0.75 4.32 4.02 1zk3D1 LYS 71 HB2 0.11 0.09 0.12 -0.04 1.87 2.16 1zk3D1 LYS 71 HB3 0.15 -0.01 0.04 -0.04 1.79 1.92 1zk3D1 LYS 71 HG2 0.03 0.01 -0.00 -0.04 1.46 1.46 1zk3D1 LYS 71 HG3 0.04 0.09 0.02 -0.04 1.46 1.56 1zk3D1 LYS 71 HD2 0.09 -0.05 -0.03 -0.04 1.69 1.66 1zk3D1 LYS 71 HD3 0.07 0.02 -0.01 -0.04 1.68 1.72 1zk3D1 LYS 71 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1zk3D1 LYS 71 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1zk3D1 LEU 72 H -0.24 0.55 -0.21 -0.55 8.37 7.92 1zk3D1 LEU 72 HA -1.54 -0.00 0.33 -0.75 4.35 2.38 1zk3D1 LEU 72 HB2 -0.74 -0.06 -0.04 -0.04 1.64 0.76 1zk3D1 LEU 72 HB3 -0.41 0.16 0.10 -0.04 1.64 1.45 1zk3D1 LEU 72 HG -0.42 0.08 -0.33 -0.04 1.64 0.93 1zk3D1 LEU 72 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.28 1zk3D1 LEU 72 HD23 -0.71 -0.03 -0.14 -0.04 0.89 -0.03 1zk3D1 PHE 73 H 0.14 0.45 -0.21 -0.55 8.34 8.17 1zk3D1 PHE 73 HA -0.10 0.05 0.43 -0.75 4.62 4.24 1zk3D1 PHE 73 HB2 -0.02 0.08 0.16 -0.04 3.15 3.33 1zk3D1 PHE 73 HB3 -0.04 0.03 -0.05 -0.04 3.06 2.96 1zk3D1 PHE 73 HD2 0.11 0.08 -0.01 -0.04 7.28 7.42 1zk3D1 PHE 73 HE2 0.22 0.02 -0.08 -0.04 7.38 7.49 1zk3D1 PHE 73 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 1zk3D1 ASP 74 H -0.02 0.48 -0.17 -0.55 8.40 8.15 1zk3D1 ASP 74 HA -0.01 0.06 0.38 -0.75 4.63 4.31 1zk3D1 ASP 74 HB2 -0.06 0.03 0.15 -0.04 2.71 2.80 1zk3D1 ASP 74 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 1zk3D1 ALA 75 H -0.26 0.59 -0.13 -0.55 8.40 8.05 1zk3D1 ALA 75 HA -0.13 0.02 0.38 -0.75 4.34 3.86 1zk3D1 ALA 75 HB3 -0.33 -0.00 0.05 -0.04 1.41 1.08 1zk3D1 THR 76 H -0.30 0.47 -0.23 -0.55 8.28 7.68 1zk3D1 THR 76 HA -0.17 0.01 0.34 -0.75 4.39 3.82 1zk3D1 THR 76 HB -0.23 0.05 0.09 -0.04 4.32 4.19 1zk3D1 THR 76 HG23 0.06 0.01 -0.22 -0.04 1.22 1.04 1zk3D1 GLU 77 H -0.09 0.63 -0.11 -0.55 8.60 8.50 1zk3D1 GLU 77 HA 0.00 0.53 0.28 -0.75 4.29 4.35 1zk3D1 GLU 77 HB2 0.03 -0.04 0.05 -0.04 2.09 2.08 1zk3D1 GLU 77 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1zk3D1 GLU 77 HG2 -0.00 -0.01 -0.30 -0.04 2.34 1.99 1zk3D1 GLU 77 HG3 0.01 -0.07 -0.43 -0.04 2.34 1.81 1zk3D1 LYS 78 H -0.09 0.57 -0.26 -0.55 8.42 8.09 1zk3D1 LYS 78 HA -0.05 0.00 0.40 -0.75 4.32 3.92 1zk3D1 LYS 78 HB2 -0.06 -0.02 0.09 -0.04 1.87 1.84 1zk3D1 LYS 78 HB3 -0.10 0.08 0.11 -0.04 1.79 1.84 1zk3D1 LYS 78 HG2 -0.07 0.04 -0.10 -0.04 1.46 1.28 1zk3D1 LYS 78 HG3 -0.04 -0.06 0.03 -0.04 1.46 1.34 1zk3D1 LYS 78 HD2 -0.04 -0.06 -0.04 -0.04 1.69 1.51 1zk3D1 LYS 78 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 1zk3D1 LYS 78 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 1zk3D1 LYS 78 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 1zk3D1 ALA 79 H -0.22 0.35 -0.35 -0.55 8.40 7.63 1zk3D1 ALA 79 HA -0.24 0.05 0.71 -0.75 4.34 4.11 1zk3D1 ALA 79 HB3 -0.69 -0.02 0.04 -0.04 1.41 0.70 1zk3D1 PHE 80 H -0.13 0.62 0.10 -0.55 8.34 8.38 1zk3D1 PHE 80 HA -0.02 0.17 0.96 -0.75 4.62 4.99 1zk3D1 PHE 80 HB2 -0.04 0.07 -0.07 -0.04 3.15 3.06 1zk3D1 PHE 80 HB3 -0.02 -0.02 0.07 -0.04 3.06 3.05 1zk3D1 PHE 80 HD2 -0.03 0.04 -0.14 -0.04 7.28 7.11 1zk3D1 PHE 80 HE2 -0.01 0.00 -0.30 -0.04 7.38 7.03 1zk3D1 PHE 80 HZ 0.01 -0.09 -0.34 -0.04 7.32 6.86 1zk3D1 GLY 81 H 0.02 0.33 0.05 -0.55 8.43 8.29 1zk3D1 GLY 81 HA2 0.02 0.01 0.36 -0.51 4.01 3.88 1zk3D1 GLY 81 HA3 0.05 0.17 0.85 -0.51 4.01 4.57 1zk3D1 PRO 82 HA 0.04 -0.10 0.41 -0.51 4.44 4.28 1zk3D1 PRO 82 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 1zk3D1 PRO 82 HB3 0.03 0.08 0.07 -0.04 2.02 2.16 1zk3D1 PRO 82 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 1zk3D1 PRO 82 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 1zk3D1 PRO 82 HD2 0.02 0.16 0.19 -0.04 3.68 4.01 1zk3D1 PRO 82 HD3 0.02 0.06 0.22 -0.04 3.65 3.91 1zk3D1 VAL 83 H 0.07 0.00 0.15 -0.55 8.24 7.90 1zk3D1 VAL 83 HA -0.00 0.12 0.49 -0.75 4.13 3.98 1zk3D1 VAL 83 HB 0.12 -0.04 0.05 -0.04 2.12 2.20 1zk3D1 VAL 83 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.66 1zk3D1 VAL 83 HG23 -0.24 -0.02 -0.02 -0.04 0.95 0.62 1zk3D1 SER 84 H 0.00 0.49 0.44 -0.55 8.46 8.84 1zk3D1 SER 84 HA 0.03 0.18 0.94 -0.75 4.49 4.89 1zk3D1 SER 84 HB2 -0.01 0.09 -0.02 -0.04 3.95 3.96 1zk3D1 SER 84 HB3 -0.00 0.11 -0.00 -0.04 3.93 3.99 1zk3D1 THR 85 H 0.01 0.39 0.34 -0.55 8.28 8.47 1zk3D1 THR 85 HA 0.04 0.34 1.08 -0.75 4.39 5.10 1zk3D1 THR 85 HB 0.04 -0.16 -0.02 -0.04 4.32 4.14 1zk3D1 THR 85 HG23 0.06 -0.00 -0.06 -0.04 1.22 1.18 1zk3D1 LEU 86 H 0.09 0.68 0.41 -0.55 8.37 9.00 1zk3D1 LEU 86 HA 0.10 0.15 1.08 -0.75 4.35 4.92 1zk3D1 LEU 86 HB2 0.20 0.06 -0.09 -0.04 1.64 1.78 1zk3D1 LEU 86 HB3 0.13 0.01 0.10 -0.04 1.64 1.85 1zk3D1 LEU 86 HG 0.17 -0.10 -0.38 -0.04 1.64 1.29 1zk3D1 LEU 86 HD13 0.37 0.01 -0.05 -0.04 0.93 1.22 1zk3D1 LEU 86 HD23 0.16 -0.03 -0.19 -0.04 0.89 0.79 1zk3D1 VAL 87 H 0.11 0.77 0.36 -0.55 8.24 8.93 1zk3D1 VAL 87 HA 0.08 0.33 1.12 -0.75 4.13 4.90 1zk3D1 VAL 87 HB 0.00 -0.08 0.26 -0.04 2.12 2.27 1zk3D1 VAL 87 HG13 -0.02 -0.03 -0.14 -0.04 0.97 0.74 1zk3D1 VAL 87 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 1zk3D1 ASN 88 H 0.08 0.62 0.20 -0.55 8.53 8.88 1zk3D1 ASN 88 HA 0.20 -0.04 0.74 -0.75 4.76 4.90 1zk3D1 ASN 88 HB2 0.06 0.02 0.28 -0.04 2.88 3.20 1zk3D1 ASN 88 HB3 0.10 0.03 0.13 -0.04 2.79 3.01 1zk3D1 ASN 88 HD21 -0.04 -0.02 -0.13 -0.04 7.03 6.81 1zk3D1 ASN 88 HD22 0.02 0.04 -0.07 -0.04 7.74 7.69 1zk3D1 ASN 89 H 0.08 0.19 0.23 -0.55 8.53 8.50 1zk3D1 ASN 89 HA 0.03 0.20 0.91 -0.75 4.76 5.16 1zk3D1 ASN 89 HB2 0.00 -0.02 -0.08 -0.04 2.88 2.74 1zk3D1 ASN 89 HB3 0.02 0.28 0.09 -0.04 2.79 3.14 1zk3D1 ASN 89 HD21 0.01 -0.24 0.05 -0.04 7.03 6.81 1zk3D1 ASN 89 HD22 0.02 0.26 -0.03 -0.04 7.74 7.94 1zk3D1 ALA 90 H 0.09 -0.05 -0.01 -0.55 8.40 7.88 1zk3D1 ALA 90 HA 0.05 0.00 0.41 -0.75 4.34 4.05 1zk3D1 ALA 90 HB3 0.07 -0.05 -0.05 -0.04 1.41 1.33 1zk3D1 GLY 91 H 0.06 0.21 0.28 -0.55 8.43 8.43 1zk3D1 GLY 91 HA2 0.05 0.01 0.40 -0.51 4.01 3.96 1zk3D1 GLY 91 HA3 0.07 0.18 0.29 -0.51 4.01 4.04 1zk3D1 ILE 92 H 0.08 0.22 0.21 -0.55 8.25 8.21 1zk3D1 ILE 92 HA 0.07 0.20 0.90 -0.75 4.18 4.59 1zk3D1 ILE 92 HB 0.04 0.02 0.14 -0.04 1.89 2.05 1zk3D1 ILE 92 HG12 0.06 0.01 -0.35 -0.04 1.49 1.16 1zk3D1 ILE 92 HG13 0.03 0.02 -0.10 -0.04 1.21 1.12 1zk3D1 ILE 92 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.76 1zk3D1 ILE 92 HD13 0.02 -0.02 0.12 -0.04 0.88 0.97 1zk3D1 ALA 93 H 0.03 0.24 0.20 -0.55 8.40 8.31 1zk3D1 ALA 93 HA 0.12 0.16 0.91 -0.75 4.34 4.78 1zk3D1 ALA 93 HB3 -0.27 0.03 -0.06 -0.04 1.41 1.07 1zk3D1 VAL 94 H 0.03 0.21 0.17 -0.55 8.24 8.11 1zk3D1 VAL 94 HA 0.02 0.19 0.87 -0.75 4.13 4.46 1zk3D1 VAL 94 HB 0.08 -0.09 0.08 -0.04 2.12 2.14 1zk3D1 VAL 94 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 1zk3D1 VAL 94 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 1zk3D1 ASN 95 H 0.01 0.19 0.06 -0.55 8.53 8.24 1zk3D1 ASN 95 HA 0.00 0.30 0.79 -0.75 4.76 5.09 1zk3D1 ASN 95 HB2 -0.01 -0.03 0.08 -0.04 2.88 2.88 1zk3D1 ASN 95 HB3 0.00 -0.00 0.24 -0.04 2.79 2.99 1zk3D1 ASN 95 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1zk3D1 ASN 95 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1zk3D1 LYS 96 H 0.05 0.42 -0.06 -0.55 8.42 8.28 1zk3D1 LYS 96 HA 0.04 0.16 0.78 -0.75 4.32 4.55 1zk3D1 LYS 96 HB2 0.08 -0.14 -0.14 -0.04 1.87 1.63 1zk3D1 LYS 96 HB3 0.06 0.12 -0.25 -0.04 1.79 1.68 1zk3D1 LYS 96 HG2 0.04 -0.10 -0.51 -0.04 1.46 0.85 1zk3D1 LYS 96 HG3 0.06 -0.08 -0.10 -0.04 1.46 1.29 1zk3D1 LYS 96 HD2 0.04 0.03 0.00 -0.04 1.69 1.71 1zk3D1 LYS 96 HD3 0.03 0.17 0.09 -0.04 1.68 1.93 1zk3D1 LYS 96 HE2 0.02 0.02 0.04 -0.04 2.99 3.04 1zk3D1 LYS 96 HE3 0.03 -0.06 -0.00 -0.04 2.99 2.91 1zk3D1 SER 97 H 0.04 0.14 0.12 -0.55 8.46 8.22 1zk3D1 SER 97 HA 0.06 0.27 0.70 -0.75 4.49 4.77 1zk3D1 SER 97 HB2 0.04 -0.00 0.25 -0.04 3.95 4.20 1zk3D1 SER 97 HB3 0.04 0.12 0.18 -0.04 3.93 4.22 1zk3D1 VAL 98 H 0.06 0.25 0.22 -0.55 8.24 8.22 1zk3D1 VAL 98 HA 0.08 0.03 0.39 -0.75 4.13 3.88 1zk3D1 VAL 98 HB 0.02 -0.00 0.14 -0.04 2.12 2.24 1zk3D1 VAL 98 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.82 1zk3D1 VAL 98 HG23 0.09 0.01 0.08 -0.04 0.95 1.09 1zk3D1 GLU 99 H 0.02 0.05 -0.11 -0.55 8.60 8.01 1zk3D1 GLU 99 HA -0.02 0.13 0.35 -0.75 4.29 4.00 1zk3D1 GLU 99 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 1zk3D1 GLU 99 HB3 0.01 -0.07 0.06 -0.04 1.99 1.95 1zk3D1 GLU 99 HG2 -0.00 0.03 -0.29 -0.04 2.34 2.04 1zk3D1 GLU 99 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1zk3D1 GLU 100 H 0.02 0.01 -0.39 -0.55 8.60 7.69 1zk3D1 GLU 100 HA 0.01 0.24 0.72 -0.75 4.29 4.51 1zk3D1 GLU 100 HB2 0.03 -0.10 0.08 -0.04 2.09 2.06 1zk3D1 GLU 100 HB3 0.02 0.03 0.16 -0.04 1.99 2.16 1zk3D1 GLU 100 HG2 0.01 0.09 -0.13 -0.04 2.34 2.27 1zk3D1 GLU 100 HG3 0.02 -0.12 -0.03 -0.04 2.34 2.16 1zk3D1 THR 101 H 0.03 0.39 -0.44 -0.55 8.28 7.71 1zk3D1 THR 101 HA 0.08 -0.01 0.58 -0.75 4.39 4.29 1zk3D1 THR 101 HB 0.07 0.13 0.09 -0.04 4.32 4.58 1zk3D1 THR 101 HG23 0.27 -0.00 -0.14 -0.04 1.22 1.31 1zk3D1 THR 102 H 0.07 0.06 0.20 -0.55 8.28 8.07 1zk3D1 THR 102 HA 0.03 0.26 0.63 -0.75 4.39 4.56 1zk3D1 THR 102 HB 0.04 -0.00 0.16 -0.04 4.32 4.48 1zk3D1 THR 102 HG23 0.03 0.07 0.06 -0.04 1.22 1.34 1zk3D1 THR 103 H 0.03 0.25 0.18 -0.55 8.28 8.20 1zk3D1 THR 103 HA 0.11 0.13 0.42 -0.75 4.39 4.30 1zk3D1 THR 103 HB 0.04 0.00 0.11 -0.04 4.32 4.44 1zk3D1 THR 103 HG23 0.08 0.02 -0.01 -0.04 1.22 1.26 1zk3D1 ALA 104 H 0.08 0.10 -0.17 -0.55 8.40 7.86 1zk3D1 ALA 104 HA 0.08 0.13 0.43 -0.75 4.34 4.23 1zk3D1 ALA 104 HB3 0.05 0.03 0.05 -0.04 1.41 1.50 1zk3D1 GLU 105 H 0.10 0.07 -0.23 -0.55 8.60 7.99 1zk3D1 GLU 105 HA 0.07 0.08 0.42 -0.75 4.29 4.10 1zk3D1 GLU 105 HB2 0.12 0.07 0.15 -0.04 2.09 2.40 1zk3D1 GLU 105 HB3 0.10 -0.01 -0.03 -0.04 1.99 2.02 1zk3D1 GLU 105 HG2 0.06 0.04 0.03 -0.04 2.34 2.43 1zk3D1 GLU 105 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 1zk3D1 TRP 106 H 0.30 0.54 -0.21 -0.55 7.97 8.05 1zk3D1 TRP 106 HA 0.02 -0.03 0.36 -0.75 4.62 4.22 1zk3D1 TRP 106 HB2 0.02 0.04 0.01 -0.04 3.23 3.25 1zk3D1 TRP 106 HB3 0.01 0.08 0.16 -0.04 3.23 3.45 1zk3D1 TRP 106 HD1 0.01 0.03 -0.11 -0.04 7.22 7.10 1zk3D1 TRP 106 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.12 1zk3D1 TRP 106 HE3 0.02 -0.08 -0.03 -0.04 7.59 7.46 1zk3D1 TRP 106 HZ2 -0.01 0.04 -0.03 -0.04 7.44 7.40 1zk3D1 TRP 106 HZ3 0.01 -0.02 -0.12 -0.04 7.13 6.96 1zk3D1 TRP 106 HH2 -0.00 0.04 -0.02 -0.04 7.19 7.17 1zk3D1 ARG 107 H 0.24 0.64 -0.08 -0.55 8.46 8.71 1zk3D1 ARG 107 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1zk3D1 ARG 107 HB2 0.09 0.05 0.13 -0.04 1.90 2.13 1zk3D1 ARG 107 HB3 0.06 -0.02 0.03 -0.04 1.80 1.83 1zk3D1 ARG 107 HG2 0.25 -0.03 0.03 -0.04 1.67 1.88 1zk3D1 ARG 107 HG3 0.24 0.23 0.12 -0.04 1.67 2.22 1zk3D1 ARG 107 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.24 1zk3D1 ARG 107 HD3 0.10 -0.00 0.00 -0.04 3.22 3.27 1zk3D1 LYS 108 H 0.04 0.53 -0.21 -0.55 8.42 8.23 1zk3D1 LYS 108 HA 0.01 0.02 0.40 -0.75 4.32 4.00 1zk3D1 LYS 108 HB2 0.03 0.07 0.12 -0.04 1.87 2.06 1zk3D1 LYS 108 HB3 0.03 0.06 0.16 -0.04 1.79 1.99 1zk3D1 LYS 108 HG2 0.02 -0.05 -0.23 -0.04 1.46 1.16 1zk3D1 LYS 108 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1zk3D1 LYS 108 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 1zk3D1 LYS 108 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1zk3D1 LYS 108 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 1zk3D1 LYS 108 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.87 1zk3D1 LEU 109 H -0.04 0.62 -0.12 -0.55 8.37 8.28 1zk3D1 LEU 109 HA -0.02 -0.01 0.42 -0.75 4.35 3.98 1zk3D1 LEU 109 HB2 0.00 -0.00 0.02 -0.04 1.64 1.62 1zk3D1 LEU 109 HB3 -0.12 0.11 0.08 -0.04 1.64 1.67 1zk3D1 LEU 109 HG 0.03 0.02 -0.01 -0.04 1.64 1.64 1zk3D1 LEU 109 HD13 0.13 -0.04 -0.09 -0.04 0.93 0.89 1zk3D1 LEU 109 HD23 -0.14 -0.00 -0.36 -0.04 0.89 0.35 1zk3D1 LEU 110 H -0.27 0.56 -0.14 -0.55 8.37 7.98 1zk3D1 LEU 110 HA -0.25 0.01 0.47 -0.75 4.35 3.82 1zk3D1 LEU 110 HB2 -0.34 0.12 0.13 -0.04 1.64 1.51 1zk3D1 LEU 110 HB3 -0.28 -0.05 0.04 -0.04 1.64 1.30 1zk3D1 LEU 110 HG -1.03 0.12 0.08 -0.04 1.64 0.77 1zk3D1 LEU 110 HD13 -0.87 -0.01 -0.05 -0.04 0.93 -0.04 1zk3D1 LEU 110 HD23 -0.49 -0.01 -0.02 -0.04 0.89 0.33 1zk3D1 ALA 111 H -0.08 0.54 -0.27 -0.55 8.40 8.03 1zk3D1 ALA 111 HA -0.04 0.01 0.43 -0.75 4.34 3.98 1zk3D1 ALA 111 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 1zk3D1 VAL 112 H -0.03 0.33 -0.26 -0.55 8.24 7.74 1zk3D1 VAL 112 HA 0.04 0.03 0.59 -0.75 4.13 4.04 1zk3D1 VAL 112 HB 0.01 0.05 0.16 -0.04 2.12 2.29 1zk3D1 VAL 112 HG13 0.04 0.00 -0.27 -0.04 0.97 0.70 1zk3D1 VAL 112 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1zk3D1 ASN 113 H -0.05 0.53 0.18 -0.55 8.53 8.65 1zk3D1 ASN 113 HA -0.03 0.15 0.45 -0.75 4.76 4.58 1zk3D1 ASN 113 HB2 -0.13 0.07 0.12 -0.04 2.88 2.90 1zk3D1 ASN 113 HB3 -0.15 0.02 0.01 -0.04 2.79 2.63 1zk3D1 ASN 113 HD21 0.16 0.30 0.18 -0.04 7.03 7.64 1zk3D1 ASN 113 HD22 -0.23 -0.03 0.06 -0.04 7.74 7.50 1zk3D1 LEU 114 H -0.12 0.36 -0.14 -0.55 8.37 7.92 1zk3D1 LEU 114 HA -0.11 0.26 1.03 -0.75 4.35 4.78 1zk3D1 LEU 114 HB2 -0.18 -0.05 0.04 -0.04 1.64 1.41 1zk3D1 LEU 114 HB3 -0.18 0.05 0.20 -0.04 1.64 1.67 1zk3D1 LEU 114 HG -0.17 -0.00 -0.22 -0.04 1.64 1.21 1zk3D1 LEU 114 HD13 -0.11 0.01 0.01 -0.04 0.93 0.79 1zk3D1 LEU 114 HD23 -0.15 -0.00 -0.03 -0.04 0.89 0.66 1zk3D1 ASP 115 H -0.16 0.61 0.18 -0.55 8.40 8.48 1zk3D1 ASP 115 HA -0.32 0.03 0.43 -0.75 4.63 4.01 1zk3D1 ASP 115 HB2 -0.17 0.28 0.29 -0.04 2.71 3.08 1zk3D1 ASP 115 HB3 -0.63 -0.02 0.08 -0.04 2.70 2.09 1zk3D1 GLY 116 H -0.08 0.27 -0.29 -0.55 8.43 7.78 1zk3D1 GLY 116 HA2 0.28 0.23 0.34 -0.51 4.01 4.35 1zk3D1 GLY 116 HA3 0.17 0.05 0.15 -0.51 4.01 3.88 1zk3D1 VAL 117 H -0.03 0.22 -0.46 -0.55 8.24 7.42 1zk3D1 VAL 117 HA 0.00 -0.02 0.42 -0.75 4.13 3.78 1zk3D1 VAL 117 HB -0.04 0.11 0.09 -0.04 2.12 2.24 1zk3D1 VAL 117 HG13 -0.02 -0.02 -0.04 -0.04 0.97 0.85 1zk3D1 VAL 117 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1zk3D1 PHE 118 H -0.05 0.53 -0.22 -0.55 8.34 8.05 1zk3D1 PHE 118 HA -0.16 0.02 0.40 -0.75 4.62 4.12 1zk3D1 PHE 118 HB2 -0.19 -0.01 0.07 -0.04 3.15 2.98 1zk3D1 PHE 118 HB3 -0.42 0.11 0.22 -0.04 3.06 2.93 1zk3D1 PHE 118 HD2 -0.24 0.00 0.01 -0.04 7.28 7.01 1zk3D1 PHE 118 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 1zk3D1 PHE 118 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1zk3D1 PHE 119 H -0.43 0.72 -0.08 -0.55 8.34 8.00 1zk3D1 PHE 119 HA -0.73 -0.02 0.38 -0.75 4.62 3.50 1zk3D1 PHE 119 HB2 -0.47 0.18 0.15 -0.04 3.15 2.97 1zk3D1 PHE 119 HB3 -0.64 -0.07 -0.01 -0.04 3.06 2.30 1zk3D1 PHE 119 HD2 -0.05 0.05 -0.11 -0.04 7.28 7.13 1zk3D1 PHE 119 HE2 0.18 0.06 0.01 -0.04 7.38 7.59 1zk3D1 PHE 119 HZ 0.12 -0.04 0.03 -0.04 7.32 7.38 1zk3D1 GLY 120 H -0.81 0.55 -0.16 -0.55 8.43 7.46 1zk3D1 GLY 120 HA2 -1.98 0.01 0.38 -0.51 4.01 1.91 1zk3D1 GLY 120 HA3 -1.24 0.02 0.28 -0.51 4.01 2.56 1zk3D1 THR 121 H -0.32 0.68 -0.09 -0.55 8.28 8.01 1zk3D1 THR 121 HA -0.11 0.02 0.34 -0.75 4.39 3.88 1zk3D1 THR 121 HB -0.11 0.04 0.12 -0.04 4.32 4.34 1zk3D1 THR 121 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.02 1zk3D1 ARG 122 H -0.40 0.68 -0.09 -0.55 8.46 8.09 1zk3D1 ARG 122 HA -0.17 0.02 0.39 -0.75 4.34 3.83 1zk3D1 ARG 122 HB2 -0.62 0.01 0.10 -0.04 1.90 1.34 1zk3D1 ARG 122 HB3 -0.55 0.04 0.14 -0.04 1.80 1.40 1zk3D1 ARG 122 HG2 -0.22 0.01 -0.27 -0.04 1.67 1.15 1zk3D1 ARG 122 HG3 -0.14 -0.02 -0.00 -0.04 1.67 1.47 1zk3D1 ARG 122 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1zk3D1 ARG 122 HD3 -0.27 -0.02 -0.04 -0.04 3.22 2.85 1zk3D1 LEU 123 H -0.41 0.54 -0.12 -0.55 8.37 7.83 1zk3D1 LEU 123 HA -0.30 0.01 0.43 -0.75 4.35 3.73 1zk3D1 LEU 123 HB2 -0.32 -0.04 0.08 -0.04 1.64 1.31 1zk3D1 LEU 123 HB3 -0.46 0.10 0.08 -0.04 1.64 1.32 1zk3D1 LEU 123 HG -1.01 0.03 -0.20 -0.04 1.64 0.42 1zk3D1 LEU 123 HD13 -0.27 -0.01 0.01 -0.04 0.93 0.62 1zk3D1 LEU 123 HD23 -0.08 -0.03 -0.21 -0.04 0.89 0.54 1zk3D1 GLY 124 H -0.28 0.62 -0.23 -0.55 8.43 7.99 1zk3D1 GLY 124 HA2 -0.13 -0.01 0.33 -0.51 4.01 3.69 1zk3D1 GLY 124 HA3 0.00 0.05 0.25 -0.51 4.01 3.80 1zk3D1 ILE 125 H -0.11 0.57 -0.18 -0.55 8.25 7.98 1zk3D1 ILE 125 HA -0.03 0.03 0.28 -0.75 4.18 3.70 1zk3D1 ILE 125 HB -0.05 0.08 0.12 -0.04 1.89 2.00 1zk3D1 ILE 125 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 1zk3D1 ILE 125 HG13 -0.03 0.29 0.09 -0.04 1.21 1.52 1zk3D1 ILE 125 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 1zk3D1 ILE 125 HD13 0.03 -0.05 -0.06 -0.04 0.88 0.76 1zk3D1 GLN 126 H -0.16 0.36 -0.19 -0.55 8.47 7.93 1zk3D1 GLN 126 HA -0.18 0.01 0.34 -0.75 4.36 3.78 1zk3D1 GLN 126 HB2 -0.19 0.06 0.10 -0.04 2.15 2.07 1zk3D1 GLN 126 HB3 -0.14 -0.06 0.04 -0.04 2.02 1.83 1zk3D1 GLN 126 HG2 -0.10 -0.06 0.03 -0.04 2.40 2.22 1zk3D1 GLN 126 HG3 -0.15 0.47 0.17 -0.04 2.39 2.84 1zk3D1 GLN 126 HE21 -0.08 -0.08 -0.05 -0.04 6.97 6.72 1zk3D1 GLN 126 HE22 -0.06 0.00 -0.03 -0.04 7.69 7.55 1zk3D1 ARG 127 H -0.22 0.46 -0.21 -0.55 8.46 7.95 1zk3D1 ARG 127 HA -0.10 0.08 0.62 -0.75 4.34 4.18 1zk3D1 ARG 127 HB2 -0.24 0.05 0.08 -0.04 1.90 1.75 1zk3D1 ARG 127 HB3 0.03 -0.05 0.02 -0.04 1.80 1.75 1zk3D1 ARG 127 HG2 -0.34 0.02 0.01 -0.04 1.67 1.32 1zk3D1 ARG 127 HG3 -0.63 -0.11 -0.03 -0.04 1.67 0.86 1zk3D1 ARG 127 HD2 -0.03 0.03 0.01 -0.04 3.22 3.19 1zk3D1 ARG 127 HD3 -0.11 0.01 -0.07 -0.04 3.22 3.01 1zk3D1 MET 128 H -0.05 0.60 -0.01 -0.55 8.47 8.46 1zk3D1 MET 128 HA 0.02 0.22 0.84 -0.75 4.52 4.85 1zk3D1 MET 128 HB2 0.03 -0.03 -0.04 -0.04 2.15 2.07 1zk3D1 MET 128 HB3 0.04 -0.06 0.13 -0.04 2.03 2.10 1zk3D1 MET 128 HG2 0.18 0.24 -0.15 -0.04 2.63 2.86 1zk3D1 MET 128 HG3 0.18 0.02 0.01 -0.04 2.56 2.72 1zk3D1 MET 128 HE3 0.12 0.01 -0.25 -0.04 2.10 1.95 1zk3D1 LYS 129 H -0.13 0.27 -0.23 -0.55 8.42 7.77 1zk3D1 LYS 129 HA -0.06 0.21 0.56 -0.75 4.32 4.28 1zk3D1 LYS 129 HB2 -0.51 -0.13 0.16 -0.04 1.87 1.35 1zk3D1 LYS 129 HB3 -0.37 0.08 0.13 -0.04 1.79 1.58 1zk3D1 LYS 129 HG2 -0.28 0.17 0.02 -0.04 1.46 1.32 1zk3D1 LYS 129 HG3 -0.32 -0.04 -0.24 -0.04 1.46 0.81 1zk3D1 LYS 129 HD2 -1.59 -0.06 -0.04 -0.04 1.69 -0.05 1zk3D1 LYS 129 HD3 -0.79 -0.03 -0.10 -0.04 1.68 0.72 1zk3D1 LYS 129 HE2 -0.25 0.13 0.06 -0.04 2.99 2.89 1zk3D1 LYS 129 HE3 -0.26 -0.02 -0.02 -0.04 2.99 2.64 1zk3D1 ASN 130 H -0.01 0.56 0.28 -0.55 8.53 8.81 1zk3D1 ASN 130 HA 0.01 -0.04 0.37 -0.75 4.76 4.34 1zk3D1 ASN 130 HB2 -0.07 0.15 -0.15 -0.04 2.88 2.77 1zk3D1 ASN 130 HB3 -0.01 -0.06 0.21 -0.04 2.79 2.88 1zk3D1 ASN 130 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 1zk3D1 ASN 130 HD22 -0.09 -0.01 -0.06 -0.04 7.74 7.54 1zk3D1 LYS 131 H -0.01 0.09 -0.13 -0.55 8.42 7.82 1zk3D1 LYS 131 HA -0.01 0.20 0.91 -0.75 4.32 4.67 1zk3D1 LYS 131 HB2 -0.01 0.09 -0.07 -0.04 1.87 1.84 1zk3D1 LYS 131 HB3 -0.00 -0.04 0.13 -0.04 1.79 1.84 1zk3D1 LYS 131 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.33 1zk3D1 LYS 131 HG3 -0.03 0.26 -0.41 -0.04 1.46 1.24 1zk3D1 LYS 131 HD2 -0.01 0.16 0.00 -0.04 1.69 1.80 1zk3D1 LYS 131 HD3 -0.00 -0.12 0.02 -0.04 1.68 1.54 1zk3D1 LYS 131 HE2 -0.02 -0.14 0.02 -0.04 2.99 2.80 1zk3D1 LYS 131 HE3 -0.04 0.09 -0.02 -0.04 2.99 2.98 1zk3D1 GLY 132 H 0.01 0.05 0.06 -0.55 8.43 8.00 1zk3D1 GLY 132 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 1zk3D1 GLY 132 HA3 0.00 0.07 0.36 -0.51 4.01 3.93 1zk3D1 LEU 133 H 0.00 0.02 -0.23 -0.55 8.37 7.62 1zk3D1 LEU 133 HA -0.00 0.20 0.63 -0.75 4.35 4.42 1zk3D1 LEU 133 HB2 0.01 -0.00 0.03 -0.04 1.64 1.63 1zk3D1 LEU 133 HB3 -0.00 0.01 0.02 -0.04 1.64 1.63 1zk3D1 LEU 133 HG 0.00 -0.05 -0.23 -0.04 1.64 1.32 1zk3D1 LEU 133 HD13 0.02 0.04 -0.09 -0.04 0.93 0.86 1zk3D1 LEU 133 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1zk3D1 GLY 134 H 0.00 -0.06 -0.04 -0.55 8.43 7.79 1zk3D1 GLY 134 HA2 0.00 -0.05 0.29 -0.51 4.01 3.74 1zk3D1 GLY 134 HA3 -0.01 0.08 0.51 -0.51 4.01 4.07 1zk3D1 ALA 135 H 0.01 0.07 0.13 -0.55 8.40 8.07 1zk3D1 ALA 135 HA 0.01 0.43 0.53 -0.75 4.34 4.55 1zk3D1 ALA 135 HB3 0.03 0.01 0.15 -0.04 1.41 1.55 1zk3D1 SER 136 H 0.02 0.53 0.43 -0.55 8.46 8.89 1zk3D1 SER 136 HA 0.01 0.07 0.93 -0.75 4.49 4.75 1zk3D1 SER 136 HB2 -0.04 0.17 -0.12 -0.04 3.95 3.92 1zk3D1 SER 136 HB3 -0.02 -0.06 0.16 -0.04 3.93 3.96 1zk3D1 ILE 137 H 0.03 0.79 0.34 -0.55 8.25 8.85 1zk3D1 ILE 137 HA 0.06 0.16 1.09 -0.75 4.18 4.75 1zk3D1 ILE 137 HB 0.03 0.01 0.22 -0.04 1.89 2.11 1zk3D1 ILE 137 HG12 0.07 -0.02 -0.10 -0.04 1.49 1.40 1zk3D1 ILE 137 HG13 0.04 0.05 -0.28 -0.04 1.21 0.98 1zk3D1 ILE 137 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.72 1zk3D1 ILE 137 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.69 1zk3D1 ILE 138 H 0.07 0.82 0.37 -0.55 8.25 8.95 1zk3D1 ILE 138 HA 0.04 0.25 0.93 -0.75 4.18 4.65 1zk3D1 ILE 138 HB 0.07 -0.08 0.17 -0.04 1.89 2.01 1zk3D1 ILE 138 HG12 0.02 0.03 -0.25 -0.04 1.49 1.25 1zk3D1 ILE 138 HG13 0.06 0.04 -0.36 -0.04 1.21 0.91 1zk3D1 ILE 138 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.65 1zk3D1 ILE 138 HD13 0.13 -0.02 -0.19 -0.04 0.88 0.76 1zk3D1 ASN 139 H 0.03 0.73 0.32 -0.55 8.53 9.06 1zk3D1 ASN 139 HA 0.02 0.03 0.95 -0.75 4.76 5.01 1zk3D1 ASN 139 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 1zk3D1 ASN 139 HB3 -0.02 0.03 -0.01 -0.04 2.79 2.75 1zk3D1 ASN 139 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 1zk3D1 ASN 139 HD22 0.00 0.01 -0.05 -0.04 7.74 7.67 1zk3D1 MET 140 H 0.01 0.52 0.26 -0.55 8.47 8.70 1zk3D1 MET 140 HA -0.04 -0.07 0.54 -0.75 4.52 4.20 1zk3D1 MET 140 HB2 0.01 -0.07 0.08 -0.04 2.15 2.13 1zk3D1 MET 140 HB3 0.00 0.06 0.33 -0.04 2.03 2.39 1zk3D1 MET 140 HG2 0.01 -0.10 0.06 -0.04 2.63 2.56 1zk3D1 MET 140 HG3 0.00 0.17 -0.02 -0.04 2.56 2.68 1zk3D1 MET 140 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 1zk3D1 SER 141 H -0.18 0.70 0.40 -0.55 8.46 8.83 1zk3D1 SER 141 HA -0.12 0.17 0.92 -0.75 4.49 4.71 1zk3D1 SER 141 HB2 -0.25 0.05 -0.01 -0.04 3.95 3.71 1zk3D1 SER 141 HB3 -0.87 0.03 0.05 -0.04 3.93 3.10 1zk3D1 SER 142 H 0.08 0.31 0.22 -0.55 8.46 8.53 1zk3D1 SER 142 HA 0.08 0.21 0.56 -0.75 4.49 4.59 1zk3D1 SER 142 HB2 0.11 0.30 -0.07 -0.04 3.95 4.25 1zk3D1 SER 142 HB3 0.04 -0.02 -0.27 -0.04 3.93 3.65 1zk3D1 ILE 143 H 0.01 0.48 0.15 -0.55 8.25 8.34 1zk3D1 ILE 143 HA 0.11 0.12 0.48 -0.75 4.18 4.13 1zk3D1 ILE 143 HB -0.23 0.04 0.02 -0.04 1.89 1.68 1zk3D1 ILE 143 HG12 -0.23 0.16 0.18 -0.04 1.49 1.55 1zk3D1 ILE 143 HG13 -0.27 0.01 -0.10 -0.04 1.21 0.81 1zk3D1 ILE 143 HG23 -0.17 0.04 -0.12 -0.04 0.93 0.63 1zk3D1 ILE 143 HD13 -1.31 -0.01 0.01 -0.04 0.88 -0.48 1zk3D1 GLU 144 H 0.09 0.05 -0.26 -0.55 8.60 7.93 1zk3D1 GLU 144 HA 0.10 0.31 0.38 -0.75 4.29 4.32 1zk3D1 GLU 144 HB2 0.19 0.02 -0.13 -0.04 2.09 2.12 1zk3D1 GLU 144 HB3 0.23 -0.01 0.03 -0.04 1.99 2.20 1zk3D1 GLU 144 HG2 0.16 -0.06 -0.02 -0.04 2.34 2.38 1zk3D1 GLU 144 HG3 0.35 -0.02 -0.06 -0.04 2.34 2.56 1zk3D1 GLY 145 H 0.20 0.25 -1.04 -0.55 8.43 7.29 1zk3D1 GLY 145 HA2 0.00 0.13 0.48 -0.51 4.01 4.11 1zk3D1 GLY 145 HA3 0.10 0.04 0.13 -0.51 4.01 3.77 1zk3D1 PHE 146 H 0.24 0.33 -0.13 -0.55 8.34 8.24 1zk3D1 PHE 146 HA -0.04 0.18 0.82 -0.75 4.62 4.83 1zk3D1 PHE 146 HB2 -0.04 0.01 0.18 -0.04 3.15 3.25 1zk3D1 PHE 146 HB3 -0.03 0.01 -0.03 -0.04 3.06 2.96 1zk3D1 PHE 146 HD2 -0.18 0.01 -0.03 -0.04 7.28 7.04 1zk3D1 PHE 146 HE2 -1.02 -0.02 -0.09 -0.04 7.38 6.21 1zk3D1 PHE 146 HZ -0.29 0.01 -0.07 -0.04 7.32 6.92 1zk3D1 VAL 147 H 0.17 0.43 0.22 -0.55 8.24 8.51 1zk3D1 VAL 147 HA 0.10 0.20 0.90 -0.75 4.13 4.58 1zk3D1 VAL 147 HB 0.13 0.02 0.09 -0.04 2.12 2.32 1zk3D1 VAL 147 HG13 0.13 0.00 -0.12 -0.04 0.97 0.93 1zk3D1 VAL 147 HG23 0.21 0.01 -0.11 -0.04 0.95 1.03 1zk3D1 GLY 148 H 0.08 0.12 0.10 -0.55 8.43 8.19 1zk3D1 GLY 148 HA2 0.09 0.18 0.67 -0.51 4.01 4.44 1zk3D1 GLY 148 HA3 0.08 0.00 0.26 -0.51 4.01 3.84 1zk3D1 ASP 149 H 0.10 0.22 0.08 -0.55 8.40 8.26 1zk3D1 ASP 149 HA 0.11 0.28 0.69 -0.75 4.63 4.95 1zk3D1 ASP 149 HB2 0.12 0.13 -0.14 -0.04 2.71 2.79 1zk3D1 ASP 149 HB3 0.11 -0.12 0.04 -0.04 2.70 2.69 1zk3D1 PRO 150 HA 0.06 0.04 0.40 -0.51 4.44 4.43 1zk3D1 PRO 150 HB2 0.04 0.03 0.02 -0.04 2.28 2.33 1zk3D1 PRO 150 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 1zk3D1 PRO 150 HG2 0.05 -0.01 0.02 -0.04 2.03 2.05 1zk3D1 PRO 150 HG3 0.05 0.13 0.05 -0.04 2.03 2.21 1zk3D1 PRO 150 HD2 0.09 0.13 0.17 -0.04 3.68 4.03 1zk3D1 PRO 150 HD3 0.07 0.22 0.11 -0.04 3.65 4.01 1zk3D1 SER 151 H 0.06 0.13 -0.46 -0.55 8.46 7.64 1zk3D1 SER 151 HA 0.05 0.14 0.65 -0.75 4.49 4.57 1zk3D1 SER 151 HB2 0.04 0.04 -0.05 -0.04 3.95 3.94 1zk3D1 SER 151 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.90 1zk3D1 LEU 152 H 0.08 0.51 -0.23 -0.55 8.37 8.18 1zk3D1 LEU 152 HA 0.08 0.28 0.92 -0.75 4.35 4.88 1zk3D1 LEU 152 HB2 0.13 0.04 0.10 -0.04 1.64 1.87 1zk3D1 LEU 152 HB3 0.16 -0.10 0.21 -0.04 1.64 1.87 1zk3D1 LEU 152 HG 0.04 -0.10 -0.44 -0.04 1.64 1.10 1zk3D1 LEU 152 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1zk3D1 LEU 152 HD23 -0.10 0.07 0.01 -0.04 0.89 0.83 1zk3D1 GLY 153 H 0.11 0.45 0.03 -0.55 8.43 8.47 1zk3D1 GLY 153 HA2 0.14 0.08 0.36 -0.51 4.01 4.08 1zk3D1 GLY 153 HA3 0.16 0.03 0.26 -0.51 4.01 3.95 1zk3D1 ALA 154 H 0.21 0.17 -0.10 -0.55 8.40 8.14 1zk3D1 ALA 154 HA 0.19 0.11 0.42 -0.75 4.34 4.30 1zk3D1 ALA 154 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 1zk3D1 TYR 155 H 0.21 0.06 -0.22 -0.55 8.29 7.79 1zk3D1 TYR 155 HA -0.04 0.05 0.40 -0.75 4.56 4.22 1zk3D1 TYR 155 HB2 0.02 -0.13 0.19 -0.04 3.06 3.10 1zk3D1 TYR 155 HB3 0.03 0.14 0.16 -0.04 2.98 3.26 1zk3D1 TYR 155 HD2 0.01 0.04 0.02 -0.04 7.15 7.18 1zk3D1 TYR 155 HE2 0.01 -0.01 -0.12 -0.04 6.85 6.70 1zk3D1 ASN 156 H 0.18 0.75 -0.01 -0.55 8.53 8.91 1zk3D1 ASN 156 HA 0.05 0.21 0.41 -0.75 4.76 4.68 1zk3D1 ASN 156 HB2 0.12 0.12 0.17 -0.04 2.88 3.24 1zk3D1 ASN 156 HB3 0.08 0.01 -0.05 -0.04 2.79 2.79 1zk3D1 ASN 156 HD21 0.13 -0.08 0.11 -0.04 7.03 7.14 1zk3D1 ASN 156 HD22 0.11 0.44 0.21 -0.04 7.74 8.46 1zk3D1 ALA 157 H 0.06 0.37 -0.24 -0.55 8.40 8.05 1zk3D1 ALA 157 HA 0.03 0.04 0.41 -0.75 4.34 4.07 1zk3D1 ALA 157 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 1zk3D1 SER 158 H -0.19 0.54 -0.01 -0.55 8.46 8.26 1zk3D1 SER 158 HA -0.18 -0.01 0.35 -0.75 4.49 3.89 1zk3D1 SER 158 HB2 -0.20 -0.06 -0.13 -0.04 3.95 3.53 1zk3D1 SER 158 HB3 -0.26 -0.05 0.04 -0.04 3.93 3.62 1zk3D1 LYS 159 H -0.22 0.58 -0.21 -0.55 8.42 8.02 1zk3D1 LYS 159 HA -0.16 0.07 0.51 -0.75 4.32 3.98 1zk3D1 LYS 159 HB2 -0.14 0.26 -0.15 -0.04 1.87 1.79 1zk3D1 LYS 159 HB3 -0.09 -0.15 -0.16 -0.04 1.79 1.35 1zk3D1 LYS 159 HG2 -0.79 0.18 -0.05 -0.04 1.46 0.76 1zk3D1 LYS 159 HG3 -0.48 -0.16 -0.23 -0.04 1.46 0.54 1zk3D1 LYS 159 HD2 -0.19 -0.11 -0.10 -0.04 1.69 1.24 1zk3D1 LYS 159 HD3 -0.27 0.04 -0.10 -0.04 1.68 1.30 1zk3D1 LYS 159 HE2 -0.71 -0.07 -0.06 -0.04 2.99 2.11 1zk3D1 LYS 159 HE3 -0.38 -0.07 -0.15 -0.04 2.99 2.35 1zk3D1 GLY 160 H -0.07 0.56 -0.10 -0.55 8.43 8.27 1zk3D1 GLY 160 HA2 -0.07 0.14 0.57 -0.51 4.01 4.15 1zk3D1 GLY 160 HA3 -0.05 0.06 0.35 -0.51 4.01 3.87 1zk3D1 ALA 161 H -0.08 0.45 -0.19 -0.55 8.40 8.03 1zk3D1 ALA 161 HA -0.06 0.02 0.45 -0.75 4.34 4.00 1zk3D1 ALA 161 HB3 -0.09 0.02 0.09 -0.04 1.41 1.40 1zk3D1 VAL 162 H -0.09 0.55 -0.04 -0.55 8.24 8.12 1zk3D1 VAL 162 HA -0.05 -0.02 0.37 -0.75 4.13 3.68 1zk3D1 VAL 162 HB -0.08 0.05 0.15 -0.04 2.12 2.20 1zk3D1 VAL 162 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 1zk3D1 VAL 162 HG23 -0.08 0.05 0.14 -0.04 0.95 1.02 1zk3D1 ARG 163 H -0.05 0.42 -0.39 -0.55 8.46 7.89 1zk3D1 ARG 163 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 1zk3D1 ARG 163 HB2 0.01 0.03 0.15 -0.04 1.90 2.04 1zk3D1 ARG 163 HB3 -0.08 0.19 0.19 -0.04 1.80 2.05 1zk3D1 ARG 163 HG2 -0.13 -0.01 -0.26 -0.04 1.67 1.23 1zk3D1 ARG 163 HG3 -0.07 -0.09 -0.03 -0.04 1.67 1.44 1zk3D1 ARG 163 HD2 -0.57 -0.04 -0.10 -0.04 3.22 2.47 1zk3D1 ARG 163 HD3 -0.29 0.09 0.06 -0.04 3.22 3.04 1zk3D1 ILE 164 H -0.05 0.41 -0.09 -0.55 8.25 7.97 1zk3D1 ILE 164 HA -0.04 0.12 0.68 -0.75 4.18 4.18 1zk3D1 ILE 164 HB -0.04 0.03 0.10 -0.04 1.89 1.94 1zk3D1 ILE 164 HG12 -0.07 0.21 0.12 -0.04 1.49 1.70 1zk3D1 ILE 164 HG13 -0.06 -0.03 0.04 -0.04 1.21 1.12 1zk3D1 ILE 164 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.84 1zk3D1 ILE 164 HD13 -0.08 0.00 -0.08 -0.04 0.88 0.68 1zk3D1 MET 165 H -0.04 0.74 0.03 -0.55 8.47 8.66 1zk3D1 MET 165 HA -0.02 -0.01 0.41 -0.75 4.52 4.15 1zk3D1 MET 165 HB2 -0.04 0.05 0.09 -0.04 2.15 2.20 1zk3D1 MET 165 HB3 -0.02 0.06 0.05 -0.04 2.03 2.07 1zk3D1 MET 165 HG2 0.02 -0.05 -0.04 -0.04 2.63 2.53 1zk3D1 MET 165 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.48 1zk3D1 MET 165 HE3 0.03 0.01 -0.21 -0.04 2.10 1.88 1zk3D1 SER 166 H -0.01 0.56 -0.35 -0.55 8.46 8.11 1zk3D1 SER 166 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1zk3D1 SER 166 HB2 0.02 0.19 0.01 -0.04 3.95 4.13 1zk3D1 SER 166 HB3 0.03 -0.07 -0.17 -0.04 3.93 3.68 1zk3D1 LYS 167 H -0.00 0.31 -0.30 -0.55 8.42 7.88 1zk3D1 LYS 167 HA 0.00 0.03 0.49 -0.75 4.32 4.09 1zk3D1 LYS 167 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 1zk3D1 LYS 167 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.80 1zk3D1 LYS 167 HG2 -0.00 0.16 0.12 -0.04 1.46 1.70 1zk3D1 LYS 167 HG3 -0.01 0.24 0.20 -0.04 1.46 1.85 1zk3D1 LYS 167 HD2 -0.04 -0.07 0.08 -0.04 1.69 1.62 1zk3D1 LYS 167 HD3 -0.03 -0.03 0.08 -0.04 1.68 1.66 1zk3D1 LYS 167 HE2 -0.06 0.02 -0.06 -0.04 2.99 2.84 1zk3D1 LYS 167 HE3 -0.06 -0.07 0.01 -0.04 2.99 2.83 1zk3D1 SER 168 H -0.01 0.44 -0.17 -0.55 8.46 8.18 1zk3D1 SER 168 HA -0.01 0.01 0.41 -0.75 4.49 4.14 1zk3D1 SER 168 HB2 -0.01 -0.01 0.12 -0.04 3.95 4.01 1zk3D1 SER 168 HB3 -0.00 0.21 0.21 -0.04 3.93 4.31 1zk3D1 ALA 169 H 0.01 0.52 -0.10 -0.55 8.40 8.28 1zk3D1 ALA 169 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 1zk3D1 ALA 169 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1zk3D1 ALA 170 H 0.01 0.55 -0.20 -0.55 8.40 8.21 1zk3D1 ALA 170 HA 0.01 0.00 0.45 -0.75 4.34 4.05 1zk3D1 ALA 170 HB3 0.01 0.04 0.20 -0.04 1.41 1.62 1zk3D1 LEU 171 H -0.01 0.59 -0.14 -0.55 8.37 8.26 1zk3D1 LEU 171 HA -0.03 0.01 0.48 -0.75 4.35 4.05 1zk3D1 LEU 171 HB2 -0.02 0.13 0.23 -0.04 1.64 1.94 1zk3D1 LEU 171 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.53 1zk3D1 LEU 171 HG -0.02 0.19 0.11 -0.04 1.64 1.88 1zk3D1 LEU 171 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 1zk3D1 LEU 171 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83 1zk3D1 ASP 172 H -0.03 0.59 0.01 -0.55 8.40 8.42 1zk3D1 ASP 172 HA -0.09 -0.01 0.38 -0.75 4.63 4.15 1zk3D1 ASP 172 HB2 -0.03 0.02 0.11 -0.04 2.71 2.76 1zk3D1 ASP 172 HB3 -0.03 0.07 0.10 -0.04 2.70 2.80 1zk3D1 CYS 173 H -0.04 0.58 -0.18 -0.55 8.50 8.32 1zk3D1 CYS 173 HA -0.21 -0.01 0.40 -0.75 4.58 4.01 1zk3D1 CYS 173 HB2 0.02 0.14 0.18 -0.04 2.97 3.27 1zk3D1 CYS 173 HB3 0.09 -0.06 0.07 -0.04 2.97 3.03 1zk3D1 ALA 174 H -0.04 0.55 -0.07 -0.55 8.40 8.29 1zk3D1 ALA 174 HA -0.01 -0.03 0.51 -0.75 4.34 4.05 1zk3D1 ALA 174 HB3 -0.03 0.01 0.16 -0.04 1.41 1.51 1zk3D1 LEU 175 H -0.07 0.75 0.07 -0.55 8.37 8.57 1zk3D1 LEU 175 HA -0.04 -0.01 0.42 -0.75 4.35 3.96 1zk3D1 LEU 175 HB2 -0.09 0.08 0.11 -0.04 1.64 1.70 1zk3D1 LEU 175 HB3 -0.06 -0.07 0.06 -0.04 1.64 1.52 1zk3D1 LEU 175 HG -0.04 0.11 0.12 -0.04 1.64 1.79 1zk3D1 LEU 175 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.77 1zk3D1 LEU 175 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 1zk3D1 LYS 176 H -0.23 0.40 -0.45 -0.55 8.42 7.59 1zk3D1 LYS 176 HA -0.13 0.12 0.80 -0.75 4.32 4.36 1zk3D1 LYS 176 HB2 -0.97 0.10 0.08 -0.04 1.87 1.04 1zk3D1 LYS 176 HB3 -0.51 -0.06 0.12 -0.04 1.79 1.31 1zk3D1 LYS 176 HG2 -0.17 -0.04 -0.03 -0.04 1.46 1.19 1zk3D1 LYS 176 HG3 -0.25 0.02 -0.04 -0.04 1.46 1.15 1zk3D1 LYS 176 HD2 -0.48 0.01 -0.05 -0.04 1.69 1.13 1zk3D1 LYS 176 HD3 -0.22 -0.02 -0.01 -0.04 1.68 1.39 1zk3D1 LYS 176 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.85 1zk3D1 LYS 176 HE3 -0.10 -0.03 -0.02 -0.04 2.99 2.80 1zk3D1 ASP 177 H -0.07 0.49 -0.27 -0.55 8.40 8.01 1zk3D1 ASP 177 HA 0.02 -0.01 0.44 -0.75 4.63 4.34 1zk3D1 ASP 177 HB2 0.04 0.11 0.04 -0.04 2.71 2.86 1zk3D1 ASP 177 HB3 0.04 -0.08 0.22 -0.04 2.70 2.83 1zk3D1 TYR 178 H 0.09 0.62 0.06 -0.55 8.29 8.51 1zk3D1 TYR 178 HA -0.00 0.15 0.60 -0.75 4.56 4.55 1zk3D1 TYR 178 HB2 -0.00 0.00 0.14 -0.04 3.06 3.15 1zk3D1 TYR 178 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.97 1zk3D1 TYR 178 HD2 -0.01 0.05 -0.12 -0.04 7.15 7.03 1zk3D1 TYR 178 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.70 1zk3D1 ASP 179 H 0.10 0.11 -0.23 -0.55 8.40 7.83 1zk3D1 ASP 179 HA 0.05 0.06 0.27 -0.75 4.63 4.25 1zk3D1 ASP 179 HB2 0.04 0.04 -0.01 -0.04 2.71 2.74 1zk3D1 ASP 179 HB3 0.04 0.13 0.23 -0.04 2.70 3.05 1zk3D1 VAL 180 H 0.09 0.07 -0.19 -0.55 8.24 7.66 1zk3D1 VAL 180 HA 0.04 0.35 0.76 -0.75 4.13 4.52 1zk3D1 VAL 180 HB 0.12 -0.13 -0.08 -0.04 2.12 1.99 1zk3D1 VAL 180 HG13 0.04 -0.01 -0.34 -0.04 0.97 0.61 1zk3D1 VAL 180 HG23 0.04 0.06 -0.40 -0.04 0.95 0.61 1zk3D1 ARG 181 H 0.02 0.66 0.19 -0.55 8.46 8.78 1zk3D1 ARG 181 HA 0.02 0.10 0.92 -0.75 4.34 4.63 1zk3D1 ARG 181 HB2 -0.00 0.09 0.14 -0.04 1.90 2.09 1zk3D1 ARG 181 HB3 0.01 0.04 0.12 -0.04 1.80 1.92 1zk3D1 ARG 181 HG2 0.01 -0.07 -0.13 -0.04 1.67 1.44 1zk3D1 ARG 181 HG3 0.02 -0.06 -0.22 -0.04 1.67 1.37 1zk3D1 ARG 181 HD2 -0.00 0.31 -0.06 -0.04 3.22 3.43 1zk3D1 ARG 181 HD3 0.02 0.08 -0.11 -0.04 3.22 3.18 1zk3D1 VAL 182 H 0.03 0.15 0.25 -0.55 8.24 8.11 1zk3D1 VAL 182 HA 0.03 0.35 1.04 -0.75 4.13 4.81 1zk3D1 VAL 182 HB 0.03 -0.05 0.14 -0.04 2.12 2.19 1zk3D1 VAL 182 HG13 0.02 -0.02 -0.03 -0.04 0.97 0.90 1zk3D1 VAL 182 HG23 0.03 0.01 -0.36 -0.04 0.95 0.58 1zk3D1 ASN 183 H 0.05 0.64 0.38 -0.55 8.53 9.06 1zk3D1 ASN 183 HA 0.13 0.12 0.82 -0.75 4.76 5.08 1zk3D1 ASN 183 HB2 0.08 0.03 -0.07 -0.04 2.88 2.88 1zk3D1 ASN 183 HB3 0.35 0.05 -0.00 -0.04 2.79 3.14 1zk3D1 ASN 183 HD21 0.05 0.47 -0.16 -0.04 7.03 7.35 1zk3D1 ASN 183 HD22 0.02 0.04 -0.25 -0.04 7.74 7.52 1zk3D1 THR 184 H 0.23 0.61 0.33 -0.55 8.28 8.90 1zk3D1 THR 184 HA 0.03 0.27 1.14 -0.75 4.39 5.08 1zk3D1 THR 184 HB -0.20 -0.00 0.02 -0.04 4.32 4.09 1zk3D1 THR 184 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.05 1zk3D1 VAL 185 H -0.06 0.44 0.19 -0.55 8.24 8.26 1zk3D1 VAL 185 HA 0.21 0.24 0.90 -0.75 4.13 4.72 1zk3D1 VAL 185 HB 0.02 -0.05 0.00 -0.04 2.12 2.05 1zk3D1 VAL 185 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.83 1zk3D1 VAL 185 HG23 0.07 0.02 -0.25 -0.04 0.95 0.74 1zk3D1 HIS 186 H 0.25 0.85 0.14 -0.55 8.41 9.11 1zk3D1 HIS 186 HA 0.09 0.15 0.66 -0.75 4.63 4.77 1zk3D1 HIS 186 HB2 0.09 -0.07 -0.06 -0.04 3.26 3.17 1zk3D1 HIS 186 HB3 0.13 -0.03 -0.44 -0.04 3.20 2.83 1zk3D1 HIS 186 HD2 0.25 -0.00 -0.40 -0.04 6.97 6.76 1zk3D1 HIS 186 HE1 -0.05 0.08 -0.07 -0.04 7.75 7.66 1zk3D1 PRO 187 HA 0.04 0.15 0.53 -0.51 4.44 4.65 1zk3D1 PRO 187 HB2 0.04 0.05 0.02 -0.04 2.28 2.35 1zk3D1 PRO 187 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 1zk3D1 PRO 187 HG2 0.03 0.06 -0.01 -0.04 2.03 2.07 1zk3D1 PRO 187 HG3 0.04 0.01 -0.11 -0.04 2.03 1.93 1zk3D1 PRO 187 HD2 0.03 0.26 0.05 -0.04 3.68 3.98 1zk3D1 PRO 187 HD3 0.01 0.30 -0.53 -0.04 3.65 3.38 1zk3D1 GLY 188 H -0.01 0.44 0.26 -0.55 8.43 8.58 1zk3D1 GLY 188 HA2 -0.27 0.08 0.78 -0.51 4.01 4.09 1zk3D1 GLY 188 HA3 -0.15 -0.03 0.50 -0.51 4.01 3.83 1zk3D1 TYR 189 H -0.25 0.19 0.13 -0.55 8.29 7.81 1zk3D1 TYR 189 HA -0.02 0.04 0.40 -0.75 4.56 4.24 1zk3D1 TYR 189 HB2 0.03 0.04 0.10 -0.04 3.06 3.18 1zk3D1 TYR 189 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.89 1zk3D1 TYR 189 HD2 0.03 0.10 -0.02 -0.04 7.15 7.22 1zk3D1 TYR 189 HE2 0.11 0.04 -0.04 -0.04 6.85 6.92 1zk3D1 ILE 190 H 0.13 0.19 0.15 -0.55 8.25 8.17 1zk3D1 ILE 190 HA 0.09 0.14 0.78 -0.75 4.18 4.43 1zk3D1 ILE 190 HB 0.05 -0.05 -0.03 -0.04 1.89 1.83 1zk3D1 ILE 190 HG12 0.06 0.31 -0.30 -0.04 1.49 1.52 1zk3D1 ILE 190 HG13 0.04 -0.03 -0.15 -0.04 1.21 1.04 1zk3D1 ILE 190 HG23 0.04 -0.01 -0.50 -0.04 0.93 0.42 1zk3D1 ILE 190 HD13 0.06 0.04 -0.24 -0.04 0.88 0.70 1zk3D1 LYS 191 H 0.06 1.02 0.14 -0.55 8.42 9.09 1zk3D1 LYS 191 HA 0.03 -0.03 0.50 -0.75 4.32 4.06 1zk3D1 LYS 191 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1zk3D1 LYS 191 HB3 0.04 0.03 0.23 -0.04 1.79 2.05 1zk3D1 LYS 191 HG2 0.01 -0.04 -0.22 -0.04 1.46 1.17 1zk3D1 LYS 191 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 1zk3D1 LYS 191 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1zk3D1 LYS 191 HD3 0.02 0.00 -0.03 -0.04 1.68 1.63 1zk3D1 LYS 191 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1zk3D1 LYS 191 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.86 1zk3D1 THR 192 H 0.01 0.15 0.30 -0.55 8.28 8.19 1zk3D1 THR 192 HA 0.01 0.27 0.89 -0.75 4.39 4.80 1zk3D1 THR 192 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 1zk3D1 THR 192 HG23 0.02 0.05 -0.26 -0.04 1.22 0.99 1zk3D1 PRO 193 HA -0.01 0.15 0.43 -0.51 4.44 4.50 1zk3D1 PRO 193 HB2 -0.01 -0.04 0.13 -0.04 2.28 2.32 1zk3D1 PRO 193 HB3 -0.01 0.13 0.10 -0.04 2.02 2.19 1zk3D1 PRO 193 HG2 -0.01 0.03 0.14 -0.04 2.03 2.15 1zk3D1 PRO 193 HG3 -0.01 0.15 0.11 -0.04 2.03 2.24 1zk3D1 PRO 193 HD2 -0.00 0.01 0.27 -0.04 3.68 3.92 1zk3D1 PRO 193 HD3 -0.00 0.20 0.27 -0.04 3.65 4.07 1zk3D1 LEU 194 H -0.00 0.09 -0.12 -0.55 8.37 7.79 1zk3D1 LEU 194 HA -0.01 0.12 0.39 -0.75 4.35 4.10 1zk3D1 LEU 194 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 1zk3D1 LEU 194 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 1zk3D1 LEU 194 HG -0.01 0.06 0.04 -0.04 1.64 1.69 1zk3D1 LEU 194 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1zk3D1 LEU 194 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1zk3D1 VAL 195 H -0.01 0.04 -0.24 -0.55 8.24 7.48 1zk3D1 VAL 195 HA -0.02 0.06 0.40 -0.75 4.13 3.80 1zk3D1 VAL 195 HB -0.00 -0.00 0.22 -0.04 2.12 2.30 1zk3D1 VAL 195 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 1zk3D1 VAL 195 HG23 -0.00 0.08 0.13 -0.04 0.95 1.11 1zk3D1 ASP 196 H -0.01 0.39 -0.23 -0.55 8.40 8.00 1zk3D1 ASP 196 HA -0.01 0.02 0.47 -0.75 4.63 4.36 1zk3D1 ASP 196 HB2 -0.01 0.14 0.12 -0.04 2.71 2.92 1zk3D1 ASP 196 HB3 -0.01 -0.00 0.05 -0.04 2.70 2.69 1zk3D1 ASP 197 H -0.01 0.32 -0.28 -0.55 8.40 7.88 1zk3D1 ASP 197 HA -0.01 0.09 0.54 -0.75 4.63 4.50 1zk3D1 ASP 197 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 1zk3D1 ASP 197 HB3 -0.01 -0.04 0.13 -0.04 2.70 2.73 1zk3D1 LEU 198 H -0.02 0.26 -0.47 -0.55 8.37 7.60 1zk3D1 LEU 198 HA -0.02 0.21 0.86 -0.75 4.35 4.65 1zk3D1 LEU 198 HB2 -0.03 0.04 0.21 -0.04 1.64 1.81 1zk3D1 LEU 198 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 1zk3D1 LEU 198 HG -0.02 0.03 -0.01 -0.04 1.64 1.61 1zk3D1 LEU 198 HD13 -0.02 0.07 -0.18 -0.04 0.93 0.76 1zk3D1 LEU 198 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.76 1zk3D1 PRO 199 HA -0.01 0.00 0.47 -0.51 4.44 4.39 1zk3D1 PRO 199 HB2 -0.01 0.01 0.14 -0.04 2.28 2.38 1zk3D1 PRO 199 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1zk3D1 PRO 199 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1zk3D1 PRO 199 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1zk3D1 PRO 199 HD2 -0.01 0.04 0.24 -0.04 3.68 3.91 1zk3D1 PRO 199 HD3 -0.01 0.56 0.23 -0.04 3.65 4.39 1zk3D1 GLY 200 H -0.02 0.15 0.23 -0.55 8.43 8.25 1zk3D1 GLY 200 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 1zk3D1 GLY 200 HA3 -0.02 0.20 0.56 -0.51 4.01 4.25 1zk3D1 ALA 201 H -0.03 0.59 -0.30 -0.55 8.40 8.11 1zk3D1 ALA 201 HA -0.07 0.07 0.37 -0.75 4.34 3.95 1zk3D1 ALA 201 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 1zk3D1 GLU 202 H -0.04 0.27 0.03 -0.55 8.60 8.32 1zk3D1 GLU 202 HA -0.07 0.03 0.30 -0.75 4.29 3.78 1zk3D1 GLU 202 HB2 -0.01 0.01 0.03 -0.04 2.09 2.07 1zk3D1 GLU 202 HB3 -0.01 0.01 0.03 -0.04 1.99 1.97 1zk3D1 GLU 202 HG2 0.02 0.07 -0.27 -0.04 2.34 2.11 1zk3D1 GLU 202 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.24 1zk3D1 GLU 203 H -0.03 -0.03 -0.59 -0.55 8.60 7.40 1zk3D1 GLU 203 HA -0.00 0.09 0.33 -0.75 4.29 3.95 1zk3D1 GLU 203 HB2 -0.01 -0.10 0.06 -0.04 2.09 2.00 1zk3D1 GLU 203 HB3 -0.02 0.19 0.13 -0.04 1.99 2.25 1zk3D1 GLU 203 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1zk3D1 GLU 203 HG3 -0.00 0.03 -0.15 -0.04 2.34 2.18 1zk3D1 ALA 204 H -0.04 0.67 0.01 -0.55 8.40 8.48 1zk3D1 ALA 204 HA -0.01 0.03 0.44 -0.75 4.34 4.04 1zk3D1 ALA 204 HB3 -0.04 0.01 0.11 -0.04 1.41 1.44 1zk3D1 MET 205 H -0.14 0.52 -0.18 -0.55 8.47 8.12 1zk3D1 MET 205 HA -0.20 0.02 0.38 -0.75 4.52 3.96 1zk3D1 MET 205 HB2 -0.19 0.07 0.01 -0.04 2.15 2.01 1zk3D1 MET 205 HB3 -0.54 -0.11 -0.02 -0.04 2.03 1.33 1zk3D1 MET 205 HG2 -1.28 -0.05 -0.03 -0.04 2.63 1.23 1zk3D1 MET 205 HG3 -0.37 0.31 0.01 -0.04 2.56 2.46 1zk3D1 MET 205 HE3 -0.20 -0.01 -0.08 -0.04 2.10 1.78 1zk3D1 SER 206 H -0.00 0.40 -0.46 -0.55 8.46 7.85 1zk3D1 SER 206 HA 0.07 -0.00 0.34 -0.75 4.49 4.15 1zk3D1 SER 206 HB2 0.03 0.09 0.05 -0.04 3.95 4.08 1zk3D1 SER 206 HB3 0.06 0.20 -0.12 -0.04 3.93 4.03 1zk3D1 GLN 207 H 0.03 0.32 -0.43 -0.55 8.47 7.85 1zk3D1 GLN 207 HA 0.02 0.03 0.43 -0.75 4.36 4.08 1zk3D1 GLN 207 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 1zk3D1 GLN 207 HB3 0.02 -0.13 0.05 -0.04 2.02 1.91 1zk3D1 GLN 207 HG2 0.01 0.17 0.23 -0.04 2.40 2.76 1zk3D1 GLN 207 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 1zk3D1 GLN 207 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 1zk3D1 GLN 207 HE22 0.01 0.45 -0.03 -0.04 7.69 8.08 1zk3D1 ARG 208 H 0.01 0.14 0.19 -0.55 8.46 8.25 1zk3D1 ARG 208 HA 0.00 0.26 0.21 -0.75 4.34 4.06 1zk3D1 ARG 208 HB2 -0.00 -0.09 0.08 -0.04 1.90 1.84 1zk3D1 ARG 208 HB3 -0.01 0.04 0.00 -0.04 1.80 1.79 1zk3D1 ARG 208 HG2 0.01 -0.04 0.15 -0.04 1.67 1.75 1zk3D1 ARG 208 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1zk3D1 ARG 208 HD2 0.00 0.04 0.07 -0.04 3.22 3.30 1zk3D1 ARG 208 HD3 0.01 0.06 0.03 -0.04 3.22 3.28 1zk3D1 THR 209 H -0.00 0.00 -0.33 -0.55 8.28 7.40 1zk3D1 THR 209 HA -0.04 0.10 0.33 -0.75 4.39 4.02 1zk3D1 THR 209 HB -0.03 0.02 0.02 -0.04 4.32 4.30 1zk3D1 THR 209 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1zk3D1 LYS 210 H 0.01 0.52 -0.52 -0.55 8.42 7.87 1zk3D1 LYS 210 HA -0.20 0.12 0.87 -0.75 4.32 4.36 1zk3D1 LYS 210 HB2 0.15 0.16 0.10 -0.04 1.87 2.24 1zk3D1 LYS 210 HB3 0.43 -0.09 0.00 -0.04 1.79 2.09 1zk3D1 LYS 210 HG2 0.06 -0.09 -0.16 -0.04 1.46 1.22 1zk3D1 LYS 210 HG3 0.16 0.00 -0.04 -0.04 1.46 1.54 1zk3D1 LYS 210 HD2 0.33 -0.07 -0.01 -0.04 1.69 1.90 1zk3D1 LYS 210 HD3 -0.04 0.15 -0.02 -0.04 1.68 1.73 1zk3D1 LYS 210 HE2 0.05 -0.00 -0.08 -0.04 2.99 2.92 1zk3D1 LYS 210 HE3 0.13 -0.06 -0.05 -0.04 2.99 2.97 1zk3D1 THR 211 H 0.07 0.57 -0.04 -0.55 8.28 8.34 1zk3D1 THR 211 HA 0.06 0.11 0.83 -0.75 4.39 4.63 1zk3D1 THR 211 HB 0.09 0.01 0.10 -0.04 4.32 4.48 1zk3D1 THR 211 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.17 1zk3D1 PRO 212 HA -0.02 0.10 0.43 -0.51 4.44 4.44 1zk3D1 PRO 212 HB2 -0.03 0.01 0.11 -0.04 2.28 2.33 1zk3D1 PRO 212 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.02 1zk3D1 PRO 212 HG2 -0.05 0.07 -0.01 -0.04 2.03 2.00 1zk3D1 PRO 212 HG3 -0.06 0.11 -0.02 -0.04 2.03 2.02 1zk3D1 PRO 212 HD2 -0.02 0.02 -0.12 -0.04 3.68 3.52 1zk3D1 PRO 212 HD3 -0.08 0.34 -0.17 -0.04 3.65 3.70 1zk3D1 MET 213 H -0.06 0.25 -0.17 -0.55 8.47 7.94 1zk3D1 MET 213 HA -0.02 0.06 0.45 -0.75 4.52 4.26 1zk3D1 MET 213 HB2 -0.30 0.03 0.09 -0.04 2.15 1.93 1zk3D1 MET 213 HB3 -0.25 -0.01 0.07 -0.04 2.03 1.80 1zk3D1 MET 213 HG2 -0.01 0.02 0.01 -0.04 2.63 2.61 1zk3D1 MET 213 HG3 -0.05 0.14 0.07 -0.04 2.56 2.67 1zk3D1 MET 213 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.05 1zk3D1 GLY 214 H -0.03 0.62 -0.33 -0.55 8.43 8.15 1zk3D1 GLY 214 HA2 0.03 0.26 0.34 -0.51 4.01 4.12 1zk3D1 GLY 214 HA3 0.05 0.01 0.50 -0.51 4.01 4.06 1zk3D1 HIS 215 H -0.20 0.21 -0.14 -0.55 8.41 7.73 1zk3D1 HIS 215 HA 0.04 0.02 0.44 -0.75 4.63 4.38 1zk3D1 HIS 215 HB2 0.03 -0.07 0.09 -0.04 3.26 3.27 1zk3D1 HIS 215 HB3 0.03 0.16 -0.14 -0.04 3.20 3.20 1zk3D1 HIS 215 HD2 0.03 0.20 -0.20 -0.04 6.97 6.95 1zk3D1 HIS 215 HE1 0.04 -0.10 -0.12 -0.04 7.75 7.52 1zk3D1 ILE 216 H 0.16 0.07 0.06 -0.55 8.25 7.99 1zk3D1 ILE 216 HA 0.10 0.15 0.63 -0.75 4.18 4.30 1zk3D1 ILE 216 HB 0.17 0.04 -0.31 -0.04 1.89 1.75 1zk3D1 ILE 216 HG12 0.10 0.21 -0.28 -0.04 1.49 1.48 1zk3D1 ILE 216 HG13 0.07 -0.11 -0.34 -0.04 1.21 0.79 1zk3D1 ILE 216 HG23 0.10 0.02 -0.19 -0.04 0.93 0.82 1zk3D1 ILE 216 HD13 0.08 -0.01 -0.01 -0.04 0.88 0.90 1zk3D1 GLY 217 H 0.11 0.63 0.26 -0.55 8.43 8.89 1zk3D1 GLY 217 HA2 0.16 0.19 0.59 -0.51 4.01 4.43 1zk3D1 GLY 217 HA3 0.09 0.00 0.37 -0.51 4.01 3.97 1zk3D1 GLU 218 H 0.08 0.18 0.22 -0.55 8.60 8.52 1zk3D1 GLU 218 HA 0.04 0.28 0.90 -0.75 4.29 4.76 1zk3D1 GLU 218 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 1zk3D1 GLU 218 HB3 0.04 0.13 0.00 -0.04 1.99 2.13 1zk3D1 GLU 218 HG2 0.07 0.10 0.01 -0.04 2.34 2.47 1zk3D1 GLU 218 HG3 0.06 -0.23 0.07 -0.04 2.34 2.20 1zk3D1 PRO 219 HA -0.00 0.02 0.36 -0.51 4.44 4.31 1zk3D1 PRO 219 HB2 -0.03 0.08 0.01 -0.04 2.28 2.30 1zk3D1 PRO 219 HB3 -0.03 0.05 -0.23 -0.04 2.02 1.78 1zk3D1 PRO 219 HG2 -0.01 0.07 0.06 -0.04 2.03 2.11 1zk3D1 PRO 219 HG3 0.00 -0.06 -0.01 -0.04 2.03 1.92 1zk3D1 PRO 219 HD2 0.00 0.13 0.20 -0.04 3.68 3.98 1zk3D1 PRO 219 HD3 0.02 0.44 0.29 -0.04 3.65 4.35 1zk3D1 ASN 220 H -0.03 0.17 -0.23 -0.55 8.53 7.89 1zk3D1 ASN 220 HA -0.21 0.08 0.39 -0.75 4.76 4.27 1zk3D1 ASN 220 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.83 1zk3D1 ASN 220 HB3 -0.21 0.08 -0.04 -0.04 2.79 2.58 1zk3D1 ASN 220 HD21 -0.03 0.08 -0.02 -0.04 7.03 7.02 1zk3D1 ASN 220 HD22 0.02 0.01 -0.02 -0.04 7.74 7.71 1zk3D1 ASP 221 H 0.03 0.39 -0.25 -0.55 8.40 8.03 1zk3D1 ASP 221 HA 0.17 0.09 0.40 -0.75 4.63 4.54 1zk3D1 ASP 221 HB2 0.06 0.13 0.14 -0.04 2.71 3.00 1zk3D1 ASP 221 HB3 0.08 0.01 0.01 -0.04 2.70 2.76 1zk3D1 ILE 222 H 0.01 0.29 -0.26 -0.55 8.25 7.74 1zk3D1 ILE 222 HA 0.05 0.12 0.58 -0.75 4.18 4.18 1zk3D1 ILE 222 HB -0.01 0.07 0.07 -0.04 1.89 1.98 1zk3D1 ILE 222 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1zk3D1 ILE 222 HG13 0.03 -0.00 -0.04 -0.04 1.21 1.16 1zk3D1 ILE 222 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 1zk3D1 ILE 222 HD13 0.05 0.01 -0.16 -0.04 0.88 0.74 1zk3D1 ALA 223 H -0.08 0.28 -0.09 -0.55 8.40 7.96 1zk3D1 ALA 223 HA -0.08 0.04 0.31 -0.75 4.34 3.85 1zk3D1 ALA 223 HB3 -0.22 0.01 -0.13 -0.04 1.41 1.03 1zk3D1 TYR 224 H -0.09 0.55 -0.17 -0.55 8.29 8.02 1zk3D1 TYR 224 HA 0.08 0.08 0.37 -0.75 4.56 4.34 1zk3D1 TYR 224 HB2 0.04 0.05 0.06 -0.04 3.06 3.17 1zk3D1 TYR 224 HB3 0.04 0.01 -0.06 -0.04 2.98 2.93 1zk3D1 TYR 224 HD2 0.04 -0.01 -0.06 -0.04 7.15 7.09 1zk3D1 TYR 224 HE2 0.03 -0.00 -0.06 -0.04 6.85 6.77 1zk3D1 ILE 225 H 0.15 0.24 -0.31 -0.55 8.25 7.77 1zk3D1 ILE 225 HA 0.13 0.07 0.41 -0.75 4.18 4.04 1zk3D1 ILE 225 HB 0.11 0.01 0.03 -0.04 1.89 1.99 1zk3D1 ILE 225 HG12 0.14 -0.04 -0.12 -0.04 1.49 1.43 1zk3D1 ILE 225 HG13 0.01 0.01 -0.19 -0.04 1.21 1.01 1zk3D1 ILE 225 HG23 0.09 0.01 -0.04 -0.04 0.93 0.95 1zk3D1 ILE 225 HD13 0.03 0.00 -0.02 -0.04 0.88 0.85 1zk3D1 CYS 226 H 0.10 0.39 -0.32 -0.55 8.50 8.12 1zk3D1 CYS 226 HA 0.10 0.02 0.30 -0.75 4.58 4.24 1zk3D1 CYS 226 HB2 0.07 0.11 0.08 -0.04 2.97 3.19 1zk3D1 CYS 226 HB3 0.19 -0.01 -0.09 -0.04 2.97 3.02 1zk3D1 VAL 227 H 0.23 0.39 -0.31 -0.55 8.24 8.01 1zk3D1 VAL 227 HA 0.09 0.05 0.31 -0.75 4.13 3.84 1zk3D1 VAL 227 HB 0.21 0.11 0.10 -0.04 2.12 2.51 1zk3D1 VAL 227 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 1zk3D1 VAL 227 HG23 0.26 0.07 -0.12 -0.04 0.95 1.12 1zk3D1 TYR 228 H 0.22 0.38 -0.18 -0.55 8.29 8.15 1zk3D1 TYR 228 HA -0.01 0.00 0.32 -0.75 4.56 4.11 1zk3D1 TYR 228 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 1zk3D1 TYR 228 HB3 -0.04 0.12 0.14 -0.04 2.98 3.16 1zk3D1 TYR 228 HD2 -0.15 0.00 -0.09 -0.04 7.15 6.87 1zk3D1 TYR 228 HE2 -0.12 0.02 -0.14 -0.04 6.85 6.56 1zk3D1 LEU 229 H -0.01 0.39 -0.28 -0.55 8.37 7.93 1zk3D1 LEU 229 HA -0.46 0.04 0.35 -0.75 4.35 3.53 1zk3D1 LEU 229 HB2 -0.05 0.02 -0.03 -0.04 1.64 1.54 1zk3D1 LEU 229 HB3 -0.12 -0.03 -0.11 -0.04 1.64 1.34 1zk3D1 LEU 229 HG -0.20 0.10 -0.06 -0.04 1.64 1.43 1zk3D1 LEU 229 HD13 -0.17 -0.05 -0.24 -0.04 0.93 0.43 1zk3D1 LEU 229 HD23 -0.79 -0.01 -0.12 -0.04 0.89 -0.07 1zk3D1 ALA 230 H -0.07 0.35 -0.38 -0.55 8.40 7.75 1zk3D1 ALA 230 HA -0.09 0.05 0.55 -0.75 4.34 4.10 1zk3D1 ALA 230 HB3 -0.26 -0.04 0.01 -0.04 1.41 1.07 1zk3D1 SER 231 H -0.16 0.35 -0.18 -0.55 8.46 7.92 1zk3D1 SER 231 HA -0.13 0.17 0.60 -0.75 4.49 4.38 1zk3D1 SER 231 HB2 -0.07 0.08 0.25 -0.04 3.95 4.16 1zk3D1 SER 231 HB3 -0.10 0.02 0.05 -0.04 3.93 3.87 1zk3D1 ASN 232 H -0.07 0.24 0.19 -0.55 8.53 8.34 1zk3D1 ASN 232 HA -0.06 0.16 0.39 -0.75 4.76 4.50 1zk3D1 ASN 232 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.90 1zk3D1 ASN 232 HB3 -0.02 -0.06 0.14 -0.04 2.79 2.81 1zk3D1 ASN 232 HD21 -0.03 0.12 0.01 -0.04 7.03 7.09 1zk3D1 ASN 232 HD22 -0.02 -0.07 0.03 -0.04 7.74 7.64 1zk3D1 GLU 233 H -0.08 0.11 -0.62 -0.55 8.60 7.47 1zk3D1 GLU 233 HA 0.01 0.04 0.41 -0.75 4.29 3.99 1zk3D1 GLU 233 HB2 -0.05 0.14 0.01 -0.04 2.09 2.15 1zk3D1 GLU 233 HB3 0.14 -0.05 0.01 -0.04 1.99 2.05 1zk3D1 GLU 233 HG2 0.05 -0.03 0.03 -0.04 2.34 2.36 1zk3D1 GLU 233 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1zk3D1 SER 234 H -0.22 0.55 -0.39 -0.55 8.46 7.85 1zk3D1 SER 234 HA -0.06 0.09 0.85 -0.75 4.49 4.61 1zk3D1 SER 234 HB2 -0.34 -0.14 0.14 -0.04 3.95 3.57 1zk3D1 SER 234 HB3 -1.51 -0.06 -0.15 -0.04 3.93 2.17 1zk3D1 LYS 235 H -0.00 0.40 -0.38 -0.55 8.42 7.88 1zk3D1 LYS 235 HA 0.01 0.14 0.30 -0.75 4.32 4.02 1zk3D1 LYS 235 HB2 0.05 -0.05 0.08 -0.04 1.87 1.90 1zk3D1 LYS 235 HB3 0.01 0.09 0.14 -0.04 1.79 1.99 1zk3D1 LYS 235 HG2 0.04 0.08 0.01 -0.04 1.46 1.56 1zk3D1 LYS 235 HG3 0.09 -0.07 -0.19 -0.04 1.46 1.25 1zk3D1 LYS 235 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.60 1zk3D1 LYS 235 HD3 0.01 0.06 0.05 -0.04 1.68 1.75 1zk3D1 LYS 235 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 1zk3D1 LYS 235 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1zk3D1 PHE 236 H 0.19 0.03 -0.54 -0.55 8.34 7.47 1zk3D1 PHE 236 HA 0.03 0.21 0.82 -0.75 4.62 4.92 1zk3D1 PHE 236 HB2 0.03 -0.01 -0.06 -0.04 3.15 3.07 1zk3D1 PHE 236 HB3 0.05 -0.01 -0.05 -0.04 3.06 3.01 1zk3D1 PHE 236 HD2 0.04 0.03 0.01 -0.04 7.28 7.32 1zk3D1 PHE 236 HE2 0.02 -0.02 0.02 -0.04 7.38 7.36 1zk3D1 PHE 236 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 1zk3D1 ALA 237 H 0.07 0.53 -0.21 -0.55 8.40 8.24 1zk3D1 ALA 237 HA 0.00 0.09 0.86 -0.75 4.34 4.55 1zk3D1 ALA 237 HB3 0.23 0.00 0.04 -0.04 1.41 1.64 1zk3D1 THR 238 H -0.04 0.31 0.16 -0.55 8.28 8.16 1zk3D1 THR 238 HA 0.05 0.09 0.55 -0.75 4.39 4.32 1zk3D1 THR 238 HB -0.02 0.15 -0.23 -0.04 4.32 4.18 1zk3D1 THR 238 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 1zk3D1 GLY 239 H 0.05 0.93 0.41 -0.55 8.43 9.27 1zk3D1 GLY 239 HA2 0.03 0.03 0.40 -0.51 4.01 3.96 1zk3D1 GLY 239 HA3 0.00 0.06 0.55 -0.51 4.01 4.10 1zk3D1 SER 240 H 0.13 0.02 -0.29 -0.55 8.46 7.77 1zk3D1 SER 240 HA -0.02 0.20 0.78 -0.75 4.49 4.70 1zk3D1 SER 240 HB2 0.17 -0.02 -0.11 -0.04 3.95 3.95 1zk3D1 SER 240 HB3 -0.36 -0.01 0.01 -0.04 3.93 3.53 1zk3D1 GLU 241 H -0.12 0.22 0.15 -0.55 8.60 8.30 1zk3D1 GLU 241 HA 0.33 0.23 0.92 -0.75 4.29 5.01 1zk3D1 GLU 241 HB2 0.21 -0.03 0.08 -0.04 2.09 2.31 1zk3D1 GLU 241 HB3 0.28 -0.03 -0.08 -0.04 1.99 2.12 1zk3D1 GLU 241 HG2 0.16 0.03 -0.10 -0.04 2.34 2.38 1zk3D1 GLU 241 HG3 0.08 -0.03 -0.39 -0.04 2.34 1.96 1zk3D1 PHE 242 H 0.53 0.75 0.27 -0.55 8.34 9.34 1zk3D1 PHE 242 HA 0.10 0.15 0.94 -0.75 4.62 5.06 1zk3D1 PHE 242 HB2 0.14 -0.01 0.12 -0.04 3.15 3.35 1zk3D1 PHE 242 HB3 0.10 0.00 -0.04 -0.04 3.06 3.09 1zk3D1 PHE 242 HD2 0.11 0.08 -0.12 -0.04 7.28 7.30 1zk3D1 PHE 242 HE2 0.14 -0.00 -0.16 -0.04 7.38 7.31 1zk3D1 PHE 242 HZ 0.16 0.02 -0.12 -0.04 7.32 7.35 1zk3D1 VAL 243 H 0.04 0.24 0.12 -0.55 8.24 8.10 1zk3D1 VAL 243 HA 0.13 0.20 0.81 -0.75 4.13 4.51 1zk3D1 VAL 243 HB -0.13 0.02 0.06 -0.04 2.12 2.03 1zk3D1 VAL 243 HG13 -0.12 -0.03 -0.12 -0.04 0.97 0.66 1zk3D1 VAL 243 HG23 -0.42 0.04 -0.14 -0.04 0.95 0.38 1zk3D1 VAL 244 H 0.06 0.56 0.02 -0.55 8.24 8.33 1zk3D1 VAL 244 HA 0.04 0.12 0.69 -0.75 4.13 4.22 1zk3D1 VAL 244 HB 0.07 -0.05 0.09 -0.04 2.12 2.18 1zk3D1 VAL 244 HG13 0.06 0.02 -0.04 -0.04 0.97 0.96 1zk3D1 VAL 244 HG23 0.10 0.05 -0.31 -0.04 0.95 0.75 1zk3D1 ASP 245 H -0.00 0.14 0.05 -0.55 8.40 8.04 1zk3D1 ASP 245 HA -0.02 0.16 1.01 -0.75 4.63 5.02 1zk3D1 ASP 245 HB2 -0.07 0.04 0.25 -0.04 2.71 2.88 1zk3D1 ASP 245 HB3 -0.06 0.15 -0.15 -0.04 2.70 2.60 1zk3D1 GLY 246 H 0.01 0.15 0.06 -0.55 8.43 8.10 1zk3D1 GLY 246 HA2 -0.02 0.11 0.33 -0.51 4.01 3.93 1zk3D1 GLY 246 HA3 -0.04 0.17 0.42 -0.51 4.01 4.05 1zk3D1 GLY 247 H -0.00 -0.09 -0.31 -0.55 8.43 7.48 1zk3D1 GLY 247 HA2 -0.02 0.01 0.27 -0.51 4.01 3.76 1zk3D1 GLY 247 HA3 -0.02 0.25 0.62 -0.51 4.01 4.36 1zk3D1 TYR 248 H 0.09 0.28 -0.22 -0.55 8.29 7.89 1zk3D1 TYR 248 HA -0.06 0.40 0.49 -0.75 4.56 4.64 1zk3D1 TYR 248 HB2 -0.14 0.14 0.25 -0.04 3.06 3.26 1zk3D1 TYR 248 HB3 -0.13 -0.22 0.16 -0.04 2.98 2.75 1zk3D1 TYR 248 HD2 -0.15 -0.03 -0.23 -0.04 7.15 6.70 1zk3D1 TYR 248 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.73 1zk3D1 THR 249 H 0.07 -0.04 -0.15 -0.55 8.28 7.61 1zk3D1 THR 249 HA 0.05 0.24 0.66 -0.75 4.39 4.58 1zk3D1 THR 249 HB -0.11 0.09 0.10 -0.04 4.32 4.36 1zk3D1 THR 249 HG23 0.03 -0.01 -0.01 -0.04 1.22 1.19 1zk3D1 ALA 250 H -0.03 0.25 -0.53 -0.55 8.40 7.54 1zk3D1 ALA 250 HA -0.05 0.09 0.50 -0.75 4.34 4.13 1zk3D1 ALA 250 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1zk3D1 GLN 251 H -0.07 0.28 -0.27 -0.55 8.47 7.87 1zk3D1 GLN 251 HA -0.04 0.20 0.68 -0.75 4.36 4.45 1zk3D1 GLN 251 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.08 1zk3D1 GLN 251 HB3 -0.05 -0.03 -0.03 -0.04 2.02 1.86 1zk3D1 GLN 251 HG2 -0.12 0.11 0.09 -0.04 2.40 2.44 1zk3D1 GLN 251 HG3 -0.14 0.02 0.09 -0.04 2.39 2.32 1zk3D1 GLN 251 HE21 -0.12 -0.01 -0.18 -0.04 6.97 6.61 1zk3D1 GLN 251 HE22 -0.25 0.06 0.02 -0.04 7.69 7.48