============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 16 1.000 55.974 10.707 117.820 -99.200 -91.000 PHE 20 1.000 62.079 12.940 108.527 -99.200 -91.000 PHE 21 1.000 62.207 10.955 113.243 -99.200 -91.000 PHE 31 1.000 49.652 3.396 100.131 -99.200 -91.000 HIS 33 0.900 42.105 6.460 104.729 -99.200 -91.000 TYR 37 0.840 48.550 -3.314 105.141 -99.200 -91.000 TYR 40 0.840 53.801 -3.013 117.586 -99.200 -91.000 PHE 50 1.000 68.303 -7.060 117.637 -99.200 -91.000 TYR 68 0.840 67.087 3.685 112.173 -99.200 -91.000 TYR 78 0.840 65.314 -10.282 113.839 -99.200 -91.000 HIS 80 0.900 69.560 -9.859 103.677 -99.200 -91.000 PHE 84 1.000 58.590 -8.774 109.298 -99.200 -91.000 PHE 86 1.000 64.637 -4.298 105.393 -99.200 -91.000 TYR 93 0.840 78.762 1.844 104.185 -99.200 -91.000 TYR 101 0.840 67.505 3.582 98.597 -99.200 -91.000 TYR 107 0.840 77.135 14.108 95.698 -99.200 -91.000 TYR 116 0.840 71.414 30.537 97.861 -99.200 -91.000 HIS 122 0.900 78.759 33.673 102.532 -99.200 -91.000 PHE 127 1.000 77.871 18.421 107.403 -99.200 -91.000 TYR 158 0.840 85.721 26.864 108.441 -99.200 -91.000 HIS 161 0.900 79.623 14.670 111.599 -99.200 -91.000 PHE 162 1.000 78.015 19.765 118.177 -99.200 -91.000 PHE 164 1.000 69.820 14.858 113.274 -99.200 -91.000 PHE 204 1.000 79.143 36.805 115.594 -99.200 -91.000 PHE 215 1.000 69.549 19.767 103.448 -99.200 -91.000 TYR 236 0.840 51.401 13.550 103.117 -99.200 -91.000 TYR 240 0.840 50.415 8.548 99.807 -99.200 -91.000 HIS 264 0.900 66.719 18.331 96.136 -99.200 -91.000 HIS 275 0.900 81.138 37.397 102.791 -99.200 -91.000 HIS 276 0.900 78.991 38.730 95.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4hA1 THR 7 HA -0.00 -0.01 0.20 -0.75 4.39 3.83 3k4hA1 THR 7 HB -0.01 0.04 0.01 -0.04 4.32 4.33 3k4hA1 THR 7 HG23 -0.01 -0.02 0.03 -0.04 1.22 1.18 3k4hA1 THR 8 H -0.00 0.23 0.10 -0.55 8.28 8.06 3k4hA1 THR 8 HA -0.05 0.16 0.94 -0.75 4.39 4.69 3k4hA1 THR 8 HB -0.00 0.20 0.06 -0.04 4.32 4.54 3k4hA1 THR 8 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 3k4hA1 LYS 9 H -0.14 0.19 0.14 -0.55 8.42 8.06 3k4hA1 LYS 9 HA -0.01 0.21 1.18 -0.75 4.32 4.94 3k4hA1 LYS 9 HB2 -1.03 -0.03 0.17 -0.04 1.87 0.94 3k4hA1 LYS 9 HB3 -1.34 0.02 0.04 -0.04 1.79 0.46 3k4hA1 LYS 9 HG2 -0.23 -0.14 0.12 -0.04 1.46 1.16 3k4hA1 LYS 9 HG3 -0.36 0.13 0.20 -0.04 1.46 1.39 3k4hA1 LYS 9 HD2 -0.51 -0.01 -0.06 -0.04 1.69 1.07 3k4hA1 LYS 9 HD3 -0.22 -0.01 -0.06 -0.04 1.68 1.36 3k4hA1 LYS 9 HE2 -0.23 -0.07 0.05 -0.04 2.99 2.70 3k4hA1 LYS 9 HE3 -0.62 0.19 -0.01 -0.04 2.99 2.51 3k4hA1 THR 10 H 0.16 0.41 0.32 -0.55 8.28 8.63 3k4hA1 THR 10 HA 0.17 0.15 0.78 -0.75 4.39 4.73 3k4hA1 THR 10 HB 0.06 -0.01 -0.15 -0.04 4.32 4.18 3k4hA1 THR 10 HG23 0.14 -0.03 -0.33 -0.04 1.22 0.95 3k4hA1 LEU 11 H 0.19 0.56 0.35 -0.55 8.37 8.92 3k4hA1 LEU 11 HA 0.15 0.22 1.00 -0.75 4.35 4.97 3k4hA1 LEU 11 HB2 0.12 -0.05 0.04 -0.04 1.64 1.70 3k4hA1 LEU 11 HB3 0.09 -0.01 -0.06 -0.04 1.64 1.62 3k4hA1 LEU 11 HG 0.20 0.00 -0.26 -0.04 1.64 1.54 3k4hA1 LEU 11 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.62 3k4hA1 LEU 11 HD23 0.02 0.06 -0.16 -0.04 0.89 0.77 3k4hA1 GLY 12 H 0.17 0.72 0.46 -0.55 8.43 9.23 3k4hA1 GLY 12 HA2 0.24 0.24 0.92 -0.51 4.01 4.90 3k4hA1 GLY 12 HA3 0.17 0.05 0.37 -0.51 4.01 4.09 3k4hA1 LEU 13 H 0.17 0.70 0.39 -0.55 8.37 9.09 3k4hA1 LEU 13 HA 0.14 0.24 1.10 -0.75 4.35 5.09 3k4hA1 LEU 13 HB2 0.11 0.01 0.11 -0.04 1.64 1.83 3k4hA1 LEU 13 HB3 0.15 -0.07 0.08 -0.04 1.64 1.75 3k4hA1 LEU 13 HG 0.13 0.04 -0.06 -0.04 1.64 1.71 3k4hA1 LEU 13 HD13 0.13 -0.02 -0.02 -0.04 0.93 0.97 3k4hA1 LEU 13 HD23 0.12 0.03 -0.19 -0.04 0.89 0.81 3k4hA1 VAL 14 H 0.16 0.49 0.31 -0.55 8.24 8.65 3k4hA1 VAL 14 HA 0.09 0.34 0.86 -0.75 4.13 4.67 3k4hA1 VAL 14 HB 0.18 -0.06 0.12 -0.04 2.12 2.32 3k4hA1 VAL 14 HG13 0.20 -0.01 -0.00 -0.04 0.97 1.12 3k4hA1 VAL 14 HG23 0.08 0.04 -0.23 -0.04 0.95 0.80 3k4hA1 PRO 16 HA -1.10 -0.06 0.12 -0.51 4.44 2.90 3k4hA1 PRO 16 HB2 -0.17 -0.03 -0.07 -0.04 2.28 1.97 3k4hA1 PRO 16 HB3 -0.42 -0.07 0.06 -0.04 2.02 1.54 3k4hA1 PRO 16 HG2 0.05 -0.03 0.03 -0.04 2.03 2.04 3k4hA1 PRO 16 HG3 0.05 -0.02 0.07 -0.04 2.03 2.09 3k4hA1 PRO 16 HD2 -0.37 -0.00 0.00 -0.04 3.68 3.26 3k4hA1 PRO 16 HD3 -0.01 0.08 -0.14 -0.04 3.65 3.53 3k4hA1 SER 17 H -0.22 0.39 0.18 -0.55 8.46 8.27 3k4hA1 SER 17 HA -0.11 0.11 0.46 -0.75 4.49 4.20 3k4hA1 SER 17 HB2 -0.09 0.13 -0.19 -0.04 3.95 3.76 3k4hA1 SER 17 HB3 -0.08 -0.04 -0.09 -0.04 3.93 3.68 3k4hA1 SER 18 H -0.07 0.17 0.24 -0.55 8.46 8.25 3k4hA1 SER 18 HA -0.09 0.28 0.32 -0.75 4.49 4.24 3k4hA1 SER 18 HB2 -0.07 0.03 0.13 -0.04 3.95 3.99 3k4hA1 SER 18 HB3 -0.06 0.04 0.31 -0.04 3.93 4.18 3k4hA1 ALA 19 H -0.15 0.29 0.14 -0.55 8.40 8.13 3k4hA1 ALA 19 HA -0.24 0.08 0.45 -0.75 4.34 3.88 3k4hA1 ALA 19 HB3 -0.37 0.06 0.10 -0.04 1.41 1.16 3k4hA1 SER 20 H -0.14 0.03 -0.36 -0.55 8.46 7.45 3k4hA1 SER 20 HA -0.08 0.13 0.47 -0.75 4.49 4.26 3k4hA1 SER 20 HB2 -0.05 -0.07 0.03 -0.04 3.95 3.82 3k4hA1 SER 20 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.92 3k4hA1 LYS 21 H -0.05 0.09 -0.08 -0.55 8.42 7.82 3k4hA1 LYS 21 HA 0.03 0.07 0.53 -0.75 4.32 4.20 3k4hA1 LYS 21 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 3k4hA1 LYS 21 HB3 -0.03 0.05 0.02 -0.04 1.79 1.79 3k4hA1 LYS 21 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 3k4hA1 LYS 21 HG3 0.03 -0.03 0.00 -0.04 1.46 1.42 3k4hA1 LYS 21 HD2 0.09 0.00 -0.17 -0.04 1.69 1.57 3k4hA1 LYS 21 HD3 0.11 -0.01 -0.02 -0.04 1.68 1.72 3k4hA1 LYS 21 HE2 0.08 -0.04 -0.07 -0.04 2.99 2.92 3k4hA1 LYS 21 HE3 -0.00 0.05 -0.22 -0.04 2.99 2.78 3k4hA1 ALA 22 H -0.08 0.60 -0.21 -0.55 8.40 8.16 3k4hA1 ALA 22 HA -0.08 -0.04 0.29 -0.75 4.34 3.75 3k4hA1 ALA 22 HB3 -0.38 0.03 0.05 -0.04 1.41 1.07 3k4hA1 PHE 23 H 0.25 0.45 -0.28 -0.55 8.34 8.21 3k4hA1 PHE 23 HA 0.12 0.03 0.37 -0.75 4.62 4.38 3k4hA1 PHE 23 HB2 0.01 0.13 0.14 -0.04 3.15 3.39 3k4hA1 PHE 23 HB3 0.04 -0.03 0.09 -0.04 3.06 3.11 3k4hA1 PHE 23 HD2 0.02 -0.08 -0.12 -0.04 7.28 7.06 3k4hA1 PHE 23 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.31 3k4hA1 PHE 23 HZ 0.03 0.02 -0.05 -0.04 7.32 7.27 3k4hA1 GLN 24 H 0.18 0.38 -0.56 -0.55 8.47 7.93 3k4hA1 GLN 24 HA 0.10 0.10 0.67 -0.75 4.36 4.47 3k4hA1 GLN 24 HB2 0.10 0.26 0.16 -0.04 2.15 2.64 3k4hA1 GLN 24 HB3 0.09 -0.12 0.07 -0.04 2.02 2.01 3k4hA1 GLN 24 HG2 0.06 -0.05 0.07 -0.04 2.40 2.45 3k4hA1 GLN 24 HG3 0.09 0.06 -0.01 -0.04 2.39 2.49 3k4hA1 GLN 24 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.89 3k4hA1 GLN 24 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 3k4hA1 ASN 25 H 0.23 0.43 -0.21 -0.55 8.53 8.44 3k4hA1 ASN 25 HA 0.11 0.14 0.95 -0.75 4.76 5.21 3k4hA1 ASN 25 HB2 0.21 0.05 0.11 -0.04 2.88 3.21 3k4hA1 ASN 25 HB3 0.48 0.14 0.27 -0.04 2.79 3.63 3k4hA1 ASN 25 HD21 -0.24 -0.08 0.05 -0.04 7.03 6.72 3k4hA1 ASN 25 HD22 0.01 0.07 0.06 -0.04 7.74 7.85 3k4hA1 PRO 26 HA 0.00 0.21 0.20 -0.51 4.44 4.34 3k4hA1 PRO 26 HB2 -0.01 -0.03 0.07 -0.04 2.28 2.27 3k4hA1 PRO 26 HB3 -0.00 0.11 0.10 -0.04 2.02 2.18 3k4hA1 PRO 26 HG2 0.02 -0.08 0.08 -0.04 2.03 2.01 3k4hA1 PRO 26 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 3k4hA1 PRO 26 HD2 0.05 -0.04 0.22 -0.04 3.68 3.87 3k4hA1 PRO 26 HD3 0.05 0.34 0.20 -0.04 3.65 4.20 3k4hA1 PHE 27 H 0.06 0.04 -0.41 -0.55 8.34 7.48 3k4hA1 PHE 27 HA -0.18 0.02 0.46 -0.75 4.62 4.17 3k4hA1 PHE 27 HB2 -0.31 -0.06 0.12 -0.04 3.15 2.86 3k4hA1 PHE 27 HB3 -0.73 0.05 0.08 -0.04 3.06 2.42 3k4hA1 PHE 27 HD2 -1.05 -0.01 -0.06 -0.04 7.28 6.12 3k4hA1 PHE 27 HE2 -0.14 0.05 0.02 -0.04 7.38 7.27 3k4hA1 PHE 27 HZ -0.07 0.06 0.01 -0.04 7.32 7.27 3k4hA1 PHE 28 H 0.10 0.47 -0.14 -0.55 8.34 8.23 3k4hA1 PHE 28 HA -0.03 0.02 0.41 -0.75 4.62 4.26 3k4hA1 PHE 28 HB2 0.09 0.26 0.04 -0.04 3.15 3.50 3k4hA1 PHE 28 HB3 0.15 -0.02 -0.02 -0.04 3.06 3.13 3k4hA1 PHE 28 HD2 0.21 0.18 0.12 -0.04 7.28 7.74 3k4hA1 PHE 28 HE2 0.13 0.06 0.04 -0.04 7.38 7.58 3k4hA1 PHE 28 HZ 0.00 -0.04 0.03 -0.04 7.32 7.28 3k4hA1 PRO 29 HA -0.28 0.08 0.45 -0.51 4.44 4.18 3k4hA1 PRO 29 HB2 -0.14 0.03 -0.00 -0.04 2.28 2.12 3k4hA1 PRO 29 HB3 -0.25 0.05 0.09 -0.04 2.02 1.87 3k4hA1 PRO 29 HG2 -0.18 0.08 0.04 -0.04 2.03 1.92 3k4hA1 PRO 29 HG3 -0.67 0.05 0.06 -0.04 2.03 1.43 3k4hA1 PRO 29 HD2 -0.07 0.12 0.01 -0.04 3.68 3.70 3k4hA1 PRO 29 HD3 -0.06 0.19 0.13 -0.04 3.65 3.87 3k4hA1 GLU 30 H -0.17 0.35 -0.43 -0.55 8.60 7.80 3k4hA1 GLU 30 HA -0.05 0.10 0.52 -0.75 4.29 4.11 3k4hA1 GLU 30 HB2 -0.11 0.05 0.09 -0.04 2.09 2.09 3k4hA1 GLU 30 HB3 -0.26 0.14 0.11 -0.04 1.99 1.94 3k4hA1 GLU 30 HG2 -0.07 -0.06 0.01 -0.04 2.34 2.18 3k4hA1 GLU 30 HG3 -0.03 -0.09 -0.14 -0.04 2.34 2.03 3k4hA1 VAL 31 H -0.35 0.47 0.02 -0.55 8.24 7.82 3k4hA1 VAL 31 HA -0.22 0.07 0.39 -0.75 4.13 3.62 3k4hA1 VAL 31 HB -0.66 0.12 0.17 -0.04 2.12 1.71 3k4hA1 VAL 31 HG13 0.10 0.01 -0.07 -0.04 0.97 0.96 3k4hA1 VAL 31 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.79 3k4hA1 ILE 32 H -0.04 0.63 -0.09 -0.55 8.25 8.21 3k4hA1 ILE 32 HA 0.05 0.04 0.38 -0.75 4.18 3.89 3k4hA1 ILE 32 HB 0.00 0.08 0.12 -0.04 1.89 2.05 3k4hA1 ILE 32 HG12 0.15 -0.01 0.01 -0.04 1.49 1.60 3k4hA1 ILE 32 HG13 0.16 0.02 0.06 -0.04 1.21 1.40 3k4hA1 ILE 32 HG23 0.09 -0.00 -0.09 -0.04 0.93 0.89 3k4hA1 ILE 32 HD13 0.28 -0.01 -0.08 -0.04 0.88 1.02 3k4hA1 ARG 33 H -0.03 0.37 -0.40 -0.55 8.46 7.84 3k4hA1 ARG 33 HA 0.04 0.02 0.39 -0.75 4.34 4.05 3k4hA1 ARG 33 HB2 0.02 0.24 0.22 -0.04 1.90 2.33 3k4hA1 ARG 33 HB3 0.09 0.08 0.17 -0.04 1.80 2.10 3k4hA1 ARG 33 HG2 0.20 -0.03 0.01 -0.04 1.67 1.80 3k4hA1 ARG 33 HG3 0.07 -0.00 0.06 -0.04 1.67 1.75 3k4hA1 ARG 33 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 3k4hA1 ARG 33 HD3 0.11 -0.03 0.02 -0.04 3.22 3.28 3k4hA1 GLY 34 H -0.12 0.38 -0.32 -0.55 8.43 7.83 3k4hA1 GLY 34 HA2 -0.84 0.03 0.58 -0.51 4.01 3.28 3k4hA1 GLY 34 HA3 -0.52 0.15 0.43 -0.51 4.01 3.56 3k4hA1 ILE 35 H -0.06 0.43 -0.11 -0.55 8.25 7.96 3k4hA1 ILE 35 HA -0.04 0.12 0.21 -0.75 4.18 3.72 3k4hA1 ILE 35 HB 0.03 0.03 0.22 -0.04 1.89 2.13 3k4hA1 ILE 35 HG12 0.01 0.01 0.04 -0.04 1.49 1.51 3k4hA1 ILE 35 HG13 -0.01 -0.06 0.08 -0.04 1.21 1.17 3k4hA1 ILE 35 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 3k4hA1 ILE 35 HD13 0.08 -0.03 -0.14 -0.04 0.88 0.75 3k4hA1 SER 36 H 0.03 0.68 -0.09 -0.55 8.46 8.54 3k4hA1 SER 36 HA 0.08 0.03 0.29 -0.75 4.49 4.13 3k4hA1 SER 36 HB2 0.06 -0.01 0.06 -0.04 3.95 4.02 3k4hA1 SER 36 HB3 0.06 0.07 0.09 -0.04 3.93 4.11 3k4hA1 SER 37 H 0.07 0.34 -0.35 -0.55 8.46 7.98 3k4hA1 SER 37 HA 0.17 0.01 0.38 -0.75 4.49 4.30 3k4hA1 SER 37 HB2 0.27 0.04 0.17 -0.04 3.95 4.39 3k4hA1 SER 37 HB3 0.23 0.07 0.19 -0.04 3.93 4.38 3k4hA1 PHE 38 H 0.03 0.42 -0.26 -0.55 8.34 7.98 3k4hA1 PHE 38 HA -0.22 0.05 0.68 -0.75 4.62 4.38 3k4hA1 PHE 38 HB2 -1.31 -0.06 0.10 -0.04 3.15 1.85 3k4hA1 PHE 38 HB3 -0.39 0.10 0.12 -0.04 3.06 2.84 3k4hA1 PHE 38 HD2 -0.52 0.00 -0.22 -0.04 7.28 6.50 3k4hA1 PHE 38 HE2 -0.12 0.02 -0.08 -0.04 7.38 7.16 3k4hA1 PHE 38 HZ -0.09 0.04 -0.03 -0.04 7.32 7.20 3k4hA1 ALA 39 H 0.08 0.60 0.07 -0.55 8.40 8.61 3k4hA1 ALA 39 HA 0.05 -0.02 0.25 -0.75 4.34 3.87 3k4hA1 ALA 39 HB3 0.12 0.01 -0.04 -0.04 1.41 1.46 3k4hA1 HIS 40 H 0.12 0.56 -0.36 -0.55 8.41 8.19 3k4hA1 HIS 40 HA -0.00 0.00 0.43 -0.75 4.63 4.30 3k4hA1 HIS 40 HB2 0.02 -0.06 0.08 -0.04 3.26 3.27 3k4hA1 HIS 40 HB3 -0.00 0.26 0.10 -0.04 3.20 3.51 3k4hA1 HIS 40 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 3k4hA1 HIS 40 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 3k4hA1 VAL 41 H -0.30 0.31 -0.12 -0.55 8.24 7.59 3k4hA1 VAL 41 HA -0.51 -0.03 0.37 -0.75 4.13 3.21 3k4hA1 VAL 41 HB -0.84 0.15 0.17 -0.04 2.12 1.56 3k4hA1 VAL 41 HG13 -0.27 -0.02 -0.08 -0.04 0.97 0.56 3k4hA1 VAL 41 HG23 -0.15 0.02 0.12 -0.04 0.95 0.89 3k4hA1 GLU 42 H -0.28 0.36 -0.31 -0.55 8.60 7.82 3k4hA1 GLU 42 HA -0.08 0.14 0.81 -0.75 4.29 4.40 3k4hA1 GLU 42 HB2 0.13 0.01 -0.00 -0.04 2.09 2.19 3k4hA1 GLU 42 HB3 0.18 -0.01 0.12 -0.04 1.99 2.24 3k4hA1 GLU 42 HG2 -0.56 -0.04 -0.15 -0.04 2.34 1.55 3k4hA1 GLU 42 HG3 -0.05 -0.04 -0.07 -0.04 2.34 2.15 3k4hA1 GLY 43 H -0.07 0.49 -0.23 -0.55 8.43 8.07 3k4hA1 GLY 43 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 3k4hA1 GLY 43 HA3 -0.05 -0.05 0.34 -0.51 4.01 3.74 3k4hA1 TYR 44 H 0.19 0.62 -0.10 -0.55 8.29 8.44 3k4hA1 TYR 44 HA 0.02 0.27 0.87 -0.75 4.56 4.96 3k4hA1 TYR 44 HB2 0.02 -0.07 0.03 -0.04 3.06 3.00 3k4hA1 TYR 44 HB3 0.04 -0.01 -0.12 -0.04 2.98 2.85 3k4hA1 TYR 44 HD2 0.01 -0.04 -0.33 -0.04 7.15 6.75 3k4hA1 TYR 44 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 3k4hA1 ALA 45 H 0.11 0.43 0.27 -0.55 8.40 8.66 3k4hA1 ALA 45 HA 0.10 0.11 0.74 -0.75 4.34 4.53 3k4hA1 ALA 45 HB3 0.07 0.01 0.10 -0.04 1.41 1.54 3k4hA1 LEU 46 H 0.11 0.16 0.20 -0.55 8.37 8.29 3k4hA1 LEU 46 HA 0.16 0.28 1.00 -0.75 4.35 5.04 3k4hA1 LEU 46 HB2 0.10 -0.04 0.04 -0.04 1.64 1.71 3k4hA1 LEU 46 HB3 0.12 -0.01 0.08 -0.04 1.64 1.79 3k4hA1 LEU 46 HG 0.10 -0.02 -0.21 -0.04 1.64 1.47 3k4hA1 LEU 46 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.89 3k4hA1 LEU 46 HD23 0.11 0.07 -0.31 -0.04 0.89 0.72 3k4hA1 TYR 47 H 0.20 0.42 0.27 -0.55 8.29 8.63 3k4hA1 TYR 47 HA 0.04 0.14 0.56 -0.75 4.56 4.55 3k4hA1 TYR 47 HB2 0.05 0.10 -0.25 -0.04 3.06 2.91 3k4hA1 TYR 47 HB3 0.06 0.05 -0.14 -0.04 2.98 2.91 3k4hA1 TYR 47 HD2 0.02 -0.02 -0.09 -0.04 7.15 7.02 3k4hA1 TYR 47 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3k4hA1 SER 49 HA -0.18 -0.03 0.28 -0.75 4.49 3.80 3k4hA1 SER 49 HB2 0.02 0.11 0.11 -0.04 3.95 4.15 3k4hA1 SER 49 HB3 -0.00 0.07 0.12 -0.04 3.93 4.07 3k4hA1 THR 50 H -0.09 0.13 0.11 -0.55 8.28 7.88 3k4hA1 THR 50 HA -0.11 0.25 1.06 -0.75 4.39 4.84 3k4hA1 THR 50 HB -0.08 -0.07 0.17 -0.04 4.32 4.31 3k4hA1 THR 50 HG23 -0.12 0.01 -0.03 -0.04 1.22 1.05 3k4hA1 GLY 51 H -0.05 0.17 -0.23 -0.55 8.43 7.76 3k4hA1 GLY 51 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 3k4hA1 GLY 51 HA3 -0.03 0.07 0.11 -0.51 4.01 3.64 3k4hA1 GLU 52 H -0.04 0.17 0.25 -0.55 8.60 8.43 3k4hA1 GLU 52 HA -0.06 0.07 0.99 -0.75 4.29 4.54 3k4hA1 GLU 52 HB2 -0.03 -0.00 0.16 -0.04 2.09 2.17 3k4hA1 GLU 52 HB3 -0.04 -0.01 0.09 -0.04 1.99 1.99 3k4hA1 GLU 52 HG2 -0.05 -0.12 0.13 -0.04 2.34 2.25 3k4hA1 GLU 52 HG3 -0.05 0.16 0.15 -0.04 2.34 2.56 3k4hA1 THR 53 H -0.03 0.05 0.04 -0.55 8.28 7.79 3k4hA1 THR 53 HA -0.03 0.27 0.86 -0.75 4.39 4.74 3k4hA1 THR 53 HB -0.02 0.09 0.18 -0.04 4.32 4.53 3k4hA1 THR 53 HG23 -0.02 0.04 0.07 -0.04 1.22 1.27 3k4hA1 GLU 54 H -0.02 0.22 0.19 -0.55 8.60 8.44 3k4hA1 GLU 54 HA -0.01 0.15 0.32 -0.75 4.29 3.99 3k4hA1 GLU 54 HB2 -0.03 0.06 0.18 -0.04 2.09 2.26 3k4hA1 GLU 54 HB3 -0.03 -0.02 0.13 -0.04 1.99 2.03 3k4hA1 GLU 54 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 3k4hA1 GLU 54 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 3k4hA1 GLU 55 H -0.01 0.09 -0.10 -0.55 8.60 8.03 3k4hA1 GLU 55 HA 0.02 0.13 0.55 -0.75 4.29 4.23 3k4hA1 GLU 55 HB2 -0.02 0.02 0.12 -0.04 2.09 2.18 3k4hA1 GLU 55 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.95 3k4hA1 GLU 55 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.29 3k4hA1 GLU 55 HG3 -0.03 0.05 0.05 -0.04 2.34 2.37 3k4hA1 GLU 56 H 0.00 -0.05 -0.36 -0.55 8.60 7.65 3k4hA1 GLU 56 HA 0.01 0.11 0.34 -0.75 4.29 3.99 3k4hA1 GLU 56 HB2 -0.02 -0.06 0.02 -0.04 2.09 2.00 3k4hA1 GLU 56 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 3k4hA1 GLU 56 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 3k4hA1 GLU 56 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 3k4hA1 ILE 57 H 0.01 0.55 -0.31 -0.55 8.25 7.96 3k4hA1 ILE 57 HA -0.01 0.05 0.53 -0.75 4.18 4.00 3k4hA1 ILE 57 HB 0.02 0.04 0.02 -0.04 1.89 1.93 3k4hA1 ILE 57 HG12 -0.04 0.08 -0.10 -0.04 1.49 1.39 3k4hA1 ILE 57 HG13 -0.03 0.01 -0.33 -0.04 1.21 0.81 3k4hA1 ILE 57 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.77 3k4hA1 ILE 57 HD13 -0.08 -0.06 -0.29 -0.04 0.88 0.42 3k4hA1 PHE 58 H 0.15 0.42 -0.20 -0.55 8.34 8.15 3k4hA1 PHE 58 HA -0.08 0.01 0.42 -0.75 4.62 4.23 3k4hA1 PHE 58 HB2 -0.05 0.00 0.15 -0.04 3.15 3.21 3k4hA1 PHE 58 HB3 -0.07 0.06 0.21 -0.04 3.06 3.22 3k4hA1 PHE 58 HD2 -0.08 -0.06 -0.10 -0.04 7.28 7.00 3k4hA1 PHE 58 HE2 -0.07 0.03 -0.18 -0.04 7.38 7.12 3k4hA1 PHE 58 HZ -0.06 0.06 -0.08 -0.04 7.32 7.20 3k4hA1 ASN 59 H 0.11 0.48 -0.00 -0.55 8.53 8.57 3k4hA1 ASN 59 HA -0.12 0.03 0.32 -0.75 4.76 4.24 3k4hA1 ASN 59 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 3k4hA1 ASN 59 HB3 -0.02 0.01 0.04 -0.04 2.79 2.78 3k4hA1 ASN 59 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.91 3k4hA1 ASN 59 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 3k4hA1 GLY 60 H -0.05 0.30 -0.54 -0.55 8.43 7.60 3k4hA1 GLY 60 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.74 3k4hA1 GLY 60 HA3 -0.03 0.01 0.33 -0.51 4.01 3.80 3k4hA1 VAL 61 H -0.17 0.45 -0.06 -0.55 8.24 7.90 3k4hA1 VAL 61 HA -0.11 0.05 0.33 -0.75 4.13 3.65 3k4hA1 VAL 61 HB -0.33 0.03 0.17 -0.04 2.12 1.95 3k4hA1 VAL 61 HG13 -0.22 -0.00 -0.18 -0.04 0.97 0.52 3k4hA1 VAL 61 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 3k4hA1 VAL 62 H -0.49 0.44 -0.13 -0.55 8.24 7.50 3k4hA1 VAL 62 HA -0.54 0.04 0.42 -0.75 4.13 3.30 3k4hA1 VAL 62 HB -0.45 0.02 0.08 -0.04 2.12 1.74 3k4hA1 VAL 62 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.58 3k4hA1 VAL 62 HG23 -1.41 -0.02 -0.06 -0.04 0.95 -0.59 3k4hA1 LYS 63 H -0.15 0.59 -0.14 -0.55 8.42 8.16 3k4hA1 LYS 63 HA -0.07 -0.01 0.29 -0.75 4.32 3.77 3k4hA1 LYS 63 HB2 -0.02 0.11 0.13 -0.04 1.87 2.04 3k4hA1 LYS 63 HB3 -0.02 -0.07 0.09 -0.04 1.79 1.75 3k4hA1 LYS 63 HG2 -0.06 -0.07 -0.02 -0.04 1.46 1.28 3k4hA1 LYS 63 HG3 -0.06 0.24 -0.02 -0.04 1.46 1.59 3k4hA1 LYS 63 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 3k4hA1 LYS 63 HD3 -0.02 -0.09 -0.05 -0.04 1.68 1.48 3k4hA1 LYS 63 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.88 3k4hA1 LYS 63 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 3k4hA1 VAL 65 HA -0.37 -0.03 0.33 -0.75 4.13 3.31 3k4hA1 VAL 65 HB -0.02 0.01 0.07 -0.04 2.12 2.14 3k4hA1 VAL 65 HG13 -0.11 -0.01 -0.07 -0.04 0.97 0.75 3k4hA1 VAL 65 HG23 -0.62 0.05 0.02 -0.04 0.95 0.36 3k4hA1 GLN 66 H -0.08 0.68 -0.73 -0.55 8.47 7.79 3k4hA1 GLN 66 HA 0.00 0.03 0.39 -0.75 4.36 4.02 3k4hA1 GLN 66 HB2 -0.05 0.06 0.09 -0.04 2.15 2.21 3k4hA1 GLN 66 HB3 -0.01 -0.10 0.03 -0.04 2.02 1.89 3k4hA1 GLN 66 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 3k4hA1 GLN 66 HG3 0.02 0.04 -0.03 -0.04 2.39 2.39 3k4hA1 GLN 66 HE21 0.02 -0.10 -0.05 -0.04 6.97 6.80 3k4hA1 GLN 66 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 3k4hA1 GLY 67 H -0.06 0.47 0.18 -0.55 8.43 8.47 3k4hA1 GLY 67 HA2 -0.02 0.02 0.36 -0.51 4.01 3.86 3k4hA1 GLY 67 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.76 3k4hA1 ARG 68 H 0.01 0.41 -0.38 -0.55 8.46 7.94 3k4hA1 ARG 68 HA 0.07 0.13 0.27 -0.75 4.34 4.05 3k4hA1 ARG 68 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 3k4hA1 ARG 68 HB3 0.03 -0.02 0.17 -0.04 1.80 1.95 3k4hA1 ARG 68 HG2 0.01 0.07 -0.38 -0.04 1.67 1.34 3k4hA1 ARG 68 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 3k4hA1 ARG 68 HD2 0.04 -0.03 0.04 -0.04 3.22 3.23 3k4hA1 ARG 68 HD3 0.04 0.17 0.03 -0.04 3.22 3.42 3k4hA1 GLN 69 H -0.03 -0.07 -0.55 -0.55 8.47 7.28 3k4hA1 GLN 69 HA -0.00 0.21 0.79 -0.75 4.36 4.60 3k4hA1 GLN 69 HB2 -0.09 -0.06 -0.11 -0.04 2.15 1.84 3k4hA1 GLN 69 HB3 -0.03 -0.05 -0.02 -0.04 2.02 1.88 3k4hA1 GLN 69 HG2 -0.03 0.16 -0.09 -0.04 2.40 2.40 3k4hA1 GLN 69 HG3 -0.02 -0.10 -0.04 -0.04 2.39 2.18 3k4hA1 GLN 69 HE21 -0.00 -0.08 -0.05 -0.04 6.97 6.80 3k4hA1 GLN 69 HE22 -0.01 0.24 0.05 -0.04 7.69 7.94 3k4hA1 ILE 70 H -0.00 0.01 -0.08 -0.55 8.25 7.63 3k4hA1 ILE 70 HA 0.05 0.13 0.73 -0.75 4.18 4.34 3k4hA1 ILE 70 HB 0.04 0.06 0.01 -0.04 1.89 1.96 3k4hA1 ILE 70 HG12 -0.32 -0.00 -0.16 -0.04 1.49 0.96 3k4hA1 ILE 70 HG13 -0.35 -0.02 -0.16 -0.04 1.21 0.64 3k4hA1 ILE 70 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 3k4hA1 ILE 70 HD13 -0.34 -0.04 -0.46 -0.04 0.88 -0.00 3k4hA1 GLY 71 H 0.15 0.31 0.34 -0.55 8.43 8.68 3k4hA1 GLY 71 HA2 0.05 0.12 0.57 -0.51 4.01 4.25 3k4hA1 GLY 71 HA3 0.12 0.01 0.40 -0.51 4.01 4.03 3k4hA1 GLY 72 H 0.19 0.19 0.18 -0.55 8.43 8.45 3k4hA1 GLY 72 HA2 -0.04 0.38 0.69 -0.51 4.01 4.54 3k4hA1 GLY 72 HA3 0.03 -0.03 0.20 -0.51 4.01 3.70 3k4hA1 ILE 73 H 0.25 0.48 0.32 -0.55 8.25 8.75 3k4hA1 ILE 73 HA 0.20 0.12 1.09 -0.75 4.18 4.82 3k4hA1 ILE 73 HB 0.34 0.04 0.04 -0.04 1.89 2.27 3k4hA1 ILE 73 HG12 0.14 -0.04 -0.08 -0.04 1.49 1.47 3k4hA1 ILE 73 HG13 0.47 0.03 -0.49 -0.04 1.21 1.18 3k4hA1 ILE 73 HG23 0.13 -0.05 -0.35 -0.04 0.93 0.62 3k4hA1 ILE 73 HD13 -0.12 0.01 -0.10 -0.04 0.88 0.63 3k4hA1 ILE 74 H 0.14 0.93 0.39 -0.55 8.25 9.16 3k4hA1 ILE 74 HA 0.14 0.21 1.04 -0.75 4.18 4.82 3k4hA1 ILE 74 HB 0.12 -0.07 0.17 -0.04 1.89 2.07 3k4hA1 ILE 74 HG12 0.05 0.06 -0.15 -0.04 1.49 1.41 3k4hA1 ILE 74 HG13 0.08 0.03 -0.11 -0.04 1.21 1.17 3k4hA1 ILE 74 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 3k4hA1 ILE 74 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 3k4hA1 LEU 75 H 0.16 0.76 0.35 -0.55 8.37 9.09 3k4hA1 LEU 75 HA 0.12 0.06 0.96 -0.75 4.35 4.74 3k4hA1 LEU 75 HB2 0.03 0.09 0.27 -0.04 1.64 1.99 3k4hA1 LEU 75 HB3 -0.28 0.02 0.16 -0.04 1.64 1.50 3k4hA1 LEU 75 HG 0.01 0.07 -0.13 -0.04 1.64 1.54 3k4hA1 LEU 75 HD13 -0.19 -0.01 -0.07 -0.04 0.93 0.62 3k4hA1 LEU 75 HD23 -0.11 -0.03 -0.01 -0.04 0.89 0.70 3k4hA1 LEU 76 H 0.30 0.68 0.28 -0.55 8.37 9.08 3k4hA1 LEU 76 HA 0.26 0.11 0.54 -0.75 4.35 4.51 3k4hA1 LEU 76 HB2 0.39 0.14 0.14 -0.04 1.64 2.26 3k4hA1 LEU 76 HB3 0.65 -0.09 0.21 -0.04 1.64 2.37 3k4hA1 LEU 76 HG 0.39 -0.07 0.01 -0.04 1.64 1.94 3k4hA1 LEU 76 HD13 0.22 -0.00 -0.15 -0.04 0.93 0.95 3k4hA1 LEU 76 HD23 0.21 0.01 0.03 -0.04 0.89 1.10 3k4hA1 TYR 77 H 0.03 0.21 -0.51 -0.55 8.29 7.47 3k4hA1 TYR 77 HA 0.09 0.15 0.80 -0.75 4.56 4.85 3k4hA1 TYR 77 HB2 0.10 -0.12 0.12 -0.04 3.06 3.13 3k4hA1 TYR 77 HB3 0.17 0.09 -0.18 -0.04 2.98 3.02 3k4hA1 TYR 77 HD2 0.08 -0.00 -0.10 -0.04 7.15 7.09 3k4hA1 TYR 77 HE2 0.04 -0.02 -0.16 -0.04 6.85 6.68 3k4hA1 SER 78 H 0.17 0.08 0.14 -0.55 8.46 8.31 3k4hA1 SER 78 HA -0.17 0.14 0.74 -0.75 4.49 4.45 3k4hA1 SER 78 HB2 -0.04 0.17 -0.28 -0.04 3.95 3.75 3k4hA1 SER 78 HB3 0.00 -0.20 0.11 -0.04 3.93 3.80 3k4hA1 ARG 79 H 0.01 0.22 0.12 -0.55 8.46 8.26 3k4hA1 ARG 79 HA 0.09 0.22 0.94 -0.75 4.34 4.84 3k4hA1 ARG 79 HB2 0.37 -0.06 -0.05 -0.04 1.90 2.12 3k4hA1 ARG 79 HB3 0.22 -0.05 -0.05 -0.04 1.80 1.87 3k4hA1 ARG 79 HG2 0.04 0.24 -0.04 -0.04 1.67 1.87 3k4hA1 ARG 79 HG3 0.07 -0.08 -0.11 -0.04 1.67 1.52 3k4hA1 ARG 79 HD2 0.09 -0.03 -0.10 -0.04 3.22 3.15 3k4hA1 ARG 79 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 3k4hA1 GLU 80 H -0.02 0.63 0.29 -0.55 8.60 8.96 3k4hA1 GLU 80 HA -0.06 -0.03 0.60 -0.75 4.29 4.05 3k4hA1 GLU 80 HB2 -0.17 0.13 0.17 -0.04 2.09 2.18 3k4hA1 GLU 80 HB3 -0.15 -0.01 0.12 -0.04 1.99 1.90 3k4hA1 GLU 80 HG2 -0.40 -0.03 -0.02 -0.04 2.34 1.85 3k4hA1 GLU 80 HG3 -0.94 -0.00 0.04 -0.04 2.34 1.40 3k4hA1 ASN 81 H -0.02 0.12 0.16 -0.55 8.53 8.24 3k4hA1 ASN 81 HA 0.00 0.05 0.27 -0.75 4.76 4.34 3k4hA1 ASN 81 HB2 -0.04 0.20 0.05 -0.04 2.88 3.05 3k4hA1 ASN 81 HB3 -0.02 -0.02 0.19 -0.04 2.79 2.89 3k4hA1 ASN 81 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.91 3k4hA1 ASN 81 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.61 3k4hA1 ASP 82 H 0.03 0.18 -0.15 -0.55 8.40 7.90 3k4hA1 ASP 82 HA 0.07 0.10 0.57 -0.75 4.63 4.63 3k4hA1 ASP 82 HB2 0.05 0.23 0.08 -0.04 2.71 3.03 3k4hA1 ASP 82 HB3 0.02 -0.09 0.14 -0.04 2.70 2.72 3k4hA1 ARG 83 H 0.04 0.28 0.19 -0.55 8.46 8.42 3k4hA1 ARG 83 HA 0.06 0.11 0.50 -0.75 4.34 4.26 3k4hA1 ARG 83 HB2 0.03 -0.04 0.05 -0.04 1.90 1.89 3k4hA1 ARG 83 HB3 -0.10 0.06 -0.00 -0.04 1.80 1.72 3k4hA1 ARG 83 HG2 -0.14 0.05 0.04 -0.04 1.67 1.58 3k4hA1 ARG 83 HG3 -0.06 0.08 0.12 -0.04 1.67 1.77 3k4hA1 ARG 83 HD2 -0.17 0.02 0.02 -0.04 3.22 3.05 3k4hA1 ARG 83 HD3 -0.15 -0.05 0.03 -0.04 3.22 3.02 3k4hA1 ILE 84 H 0.17 0.06 -0.18 -0.55 8.25 7.76 3k4hA1 ILE 84 HA 0.20 0.12 0.20 -0.75 4.18 3.94 3k4hA1 ILE 84 HB 0.06 -0.06 -0.00 -0.04 1.89 1.85 3k4hA1 ILE 84 HG12 0.21 -0.13 0.04 -0.04 1.49 1.56 3k4hA1 ILE 84 HG13 0.22 0.03 -0.05 -0.04 1.21 1.37 3k4hA1 ILE 84 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.80 3k4hA1 ILE 84 HD13 0.13 0.02 -0.09 -0.04 0.88 0.90 3k4hA1 ILE 85 H 0.00 0.02 -0.33 -0.55 8.25 7.39 3k4hA1 ILE 85 HA -0.34 0.12 0.40 -0.75 4.18 3.60 3k4hA1 ILE 85 HB -0.01 0.05 0.07 -0.04 1.89 1.96 3k4hA1 ILE 85 HG12 -0.27 0.09 -0.03 -0.04 1.49 1.24 3k4hA1 ILE 85 HG13 -0.12 -0.13 0.02 -0.04 1.21 0.94 3k4hA1 ILE 85 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 3k4hA1 ILE 85 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 3k4hA1 GLN 86 H 0.07 0.36 -0.14 -0.55 8.47 8.22 3k4hA1 GLN 86 HA 0.11 0.01 0.39 -0.75 4.36 4.12 3k4hA1 GLN 86 HB2 0.10 -0.00 0.18 -0.04 2.15 2.39 3k4hA1 GLN 86 HB3 0.12 0.03 -0.05 -0.04 2.02 2.08 3k4hA1 GLN 86 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.36 3k4hA1 GLN 86 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.39 3k4hA1 GLN 86 HE21 0.11 0.03 0.01 -0.04 6.97 7.07 3k4hA1 GLN 86 HE22 0.09 0.02 -0.01 -0.04 7.69 7.75 3k4hA1 TYR 87 H 0.25 0.56 -0.34 -0.55 8.29 8.20 3k4hA1 TYR 87 HA 0.09 0.02 0.29 -0.75 4.56 4.20 3k4hA1 TYR 87 HB2 0.26 -0.10 -0.00 -0.04 3.06 3.18 3k4hA1 TYR 87 HB3 0.00 0.15 0.12 -0.04 2.98 3.21 3k4hA1 TYR 87 HD2 -0.03 -0.01 -0.12 -0.04 7.15 6.94 3k4hA1 TYR 87 HE2 -0.14 0.06 -0.08 -0.04 6.85 6.65 3k4hA1 LEU 88 H 0.05 0.47 0.01 -0.55 8.37 8.36 3k4hA1 LEU 88 HA -0.09 0.06 0.30 -0.75 4.35 3.87 3k4hA1 LEU 88 HB2 -0.43 -0.04 0.08 -0.04 1.64 1.20 3k4hA1 LEU 88 HB3 0.12 0.13 -0.05 -0.04 1.64 1.80 3k4hA1 LEU 88 HG -0.04 0.12 0.01 -0.04 1.64 1.69 3k4hA1 LEU 88 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 3k4hA1 LEU 88 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3k4hA1 HIS 89 H 0.12 0.60 -0.19 -0.55 8.41 8.40 3k4hA1 HIS 89 HA 0.21 0.09 0.44 -0.75 4.63 4.61 3k4hA1 HIS 89 HB2 0.19 -0.05 0.05 -0.04 3.26 3.41 3k4hA1 HIS 89 HB3 0.07 0.02 0.11 -0.04 3.20 3.36 3k4hA1 HIS 89 HD2 0.05 -0.02 -0.11 -0.04 6.97 6.84 3k4hA1 HIS 89 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 3k4hA1 GLU 90 H 0.04 0.49 -0.10 -0.55 8.60 8.49 3k4hA1 GLU 90 HA -0.15 0.02 0.57 -0.75 4.29 3.98 3k4hA1 GLU 90 HB2 -0.06 0.14 0.17 -0.04 2.09 2.30 3k4hA1 GLU 90 HB3 -0.05 -0.06 0.02 -0.04 1.99 1.86 3k4hA1 GLU 90 HG2 0.10 0.04 0.11 -0.04 2.34 2.56 3k4hA1 GLU 90 HG3 0.06 -0.09 0.02 -0.04 2.34 2.28 3k4hA1 GLN 91 H -0.22 0.45 -0.17 -0.55 8.47 7.97 3k4hA1 GLN 91 HA -0.12 0.07 0.60 -0.75 4.36 4.16 3k4hA1 GLN 91 HB2 -0.32 0.01 0.05 -0.04 2.15 1.84 3k4hA1 GLN 91 HB3 -0.13 0.01 0.11 -0.04 2.02 1.97 3k4hA1 GLN 91 HG2 -1.14 0.10 -0.01 -0.04 2.40 1.30 3k4hA1 GLN 91 HG3 -0.61 -0.03 -0.04 -0.04 2.39 1.67 3k4hA1 GLN 91 HE21 -0.07 -0.04 -0.15 -0.04 6.97 6.67 3k4hA1 GLN 91 HE22 -0.20 -0.09 -0.45 -0.04 7.69 6.91 3k4hA1 ASN 92 H -0.09 0.19 -0.76 -0.55 8.53 7.32 3k4hA1 ASN 92 HA -0.02 0.06 0.29 -0.75 4.76 4.34 3k4hA1 ASN 92 HB2 -0.05 -0.05 -0.22 -0.04 2.88 2.53 3k4hA1 ASN 92 HB3 -0.02 0.06 0.26 -0.04 2.79 3.05 3k4hA1 ASN 92 HD21 -0.03 -0.06 0.04 -0.04 7.03 6.94 3k4hA1 ASN 92 HD22 -0.02 0.06 0.08 -0.04 7.74 7.81 3k4hA1 PHE 93 H 0.19 0.39 -0.09 -0.55 8.34 8.28 3k4hA1 PHE 93 HA 0.03 0.22 0.60 -0.75 4.62 4.71 3k4hA1 PHE 93 HB2 -0.02 -0.03 -0.03 -0.04 3.15 3.03 3k4hA1 PHE 93 HB3 0.07 -0.17 -0.01 -0.04 3.06 2.91 3k4hA1 PHE 93 HD2 0.07 -0.06 -0.18 -0.04 7.28 7.08 3k4hA1 PHE 93 HE2 0.04 -0.10 -0.14 -0.04 7.38 7.14 3k4hA1 PHE 93 HZ 0.02 0.07 -0.38 -0.04 7.32 6.99 3k4hA1 PRO 94 HA -0.06 0.03 0.47 -0.51 4.44 4.37 3k4hA1 PRO 94 HB2 -0.18 -0.08 0.09 -0.04 2.28 2.07 3k4hA1 PRO 94 HB3 -0.15 0.05 0.02 -0.04 2.02 1.90 3k4hA1 PRO 94 HG2 -0.40 0.32 0.28 -0.04 2.03 2.18 3k4hA1 PRO 94 HG3 -0.26 0.07 0.16 -0.04 2.03 1.96 3k4hA1 PRO 94 HD2 -2.06 0.07 0.19 -0.04 3.68 1.84 3k4hA1 PRO 94 HD3 -0.64 0.18 0.31 -0.04 3.65 3.45 3k4hA1 PHE 95 H -0.15 0.25 0.29 -0.55 8.34 8.18 3k4hA1 PHE 95 HA 0.08 0.13 0.80 -0.75 4.62 4.88 3k4hA1 PHE 95 HB2 0.12 -0.03 0.11 -0.04 3.15 3.31 3k4hA1 PHE 95 HB3 0.21 0.06 -0.26 -0.04 3.06 3.03 3k4hA1 PHE 95 HD2 0.10 0.19 -0.22 -0.04 7.28 7.31 3k4hA1 PHE 95 HE2 0.09 -0.02 -0.13 -0.04 7.38 7.27 3k4hA1 PHE 95 HZ 0.07 -0.06 -0.07 -0.04 7.32 7.22 3k4hA1 VAL 96 H 0.28 0.46 0.42 -0.55 8.24 8.85 3k4hA1 VAL 96 HA -0.08 0.28 1.04 -0.75 4.13 4.62 3k4hA1 VAL 96 HB 0.04 -0.06 0.05 -0.04 2.12 2.11 3k4hA1 VAL 96 HG13 0.03 -0.00 -0.15 -0.04 0.97 0.80 3k4hA1 VAL 96 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 3k4hA1 LEU 97 H 0.12 0.59 0.43 -0.55 8.37 8.96 3k4hA1 LEU 97 HA 0.13 0.13 1.06 -0.75 4.35 4.92 3k4hA1 LEU 97 HB2 0.18 0.03 0.10 -0.04 1.64 1.91 3k4hA1 LEU 97 HB3 0.08 0.12 -0.12 -0.04 1.64 1.69 3k4hA1 LEU 97 HG 0.23 -0.02 -0.07 -0.04 1.64 1.74 3k4hA1 LEU 97 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.62 3k4hA1 LEU 97 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 3k4hA1 ILE 98 H 0.09 0.55 0.24 -0.55 8.25 8.58 3k4hA1 ILE 98 HA 0.13 0.19 0.91 -0.75 4.18 4.66 3k4hA1 ILE 98 HB 0.18 -0.04 0.17 -0.04 1.89 2.16 3k4hA1 ILE 98 HG12 0.10 0.07 -0.08 -0.04 1.49 1.55 3k4hA1 ILE 98 HG13 0.14 0.08 -0.09 -0.04 1.21 1.30 3k4hA1 ILE 98 HG23 0.20 -0.04 -0.07 -0.04 0.93 0.98 3k4hA1 ILE 98 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.82 3k4hA1 GLY 99 H 0.14 0.62 0.07 -0.55 8.43 8.71 3k4hA1 GLY 99 HA2 0.03 -0.13 0.40 -0.51 4.01 3.81 3k4hA1 GLY 99 HA3 0.01 0.07 0.61 -0.51 4.01 4.19 3k4hA1 LYS 100 H -0.08 -0.00 0.07 -0.55 8.42 7.85 3k4hA1 LYS 100 HA -0.99 0.16 0.46 -0.75 4.32 3.21 3k4hA1 LYS 100 HB2 -0.09 -0.12 0.09 -0.04 1.87 1.71 3k4hA1 LYS 100 HB3 -0.10 -0.03 -0.09 -0.04 1.79 1.53 3k4hA1 LYS 100 HG2 -0.19 0.24 -0.06 -0.04 1.46 1.41 3k4hA1 LYS 100 HG3 -0.22 -0.00 -0.01 -0.04 1.46 1.19 3k4hA1 LYS 100 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3k4hA1 LYS 100 HD3 0.00 -0.12 -0.02 -0.04 1.68 1.51 3k4hA1 LYS 100 HE2 -0.01 -0.08 -0.09 -0.04 2.99 2.77 3k4hA1 LYS 100 HE3 -0.05 0.14 -0.07 -0.04 2.99 2.97 3k4hA1 PRO 101 HA -0.05 0.03 0.58 -0.51 4.44 4.50 3k4hA1 PRO 101 HB2 -0.03 0.23 -0.15 -0.04 2.28 2.29 3k4hA1 PRO 101 HB3 0.01 -0.00 0.02 -0.04 2.02 2.00 3k4hA1 PRO 101 HG2 -0.01 0.11 -0.09 -0.04 2.03 2.00 3k4hA1 PRO 101 HG3 -0.09 0.08 -0.08 -0.04 2.03 1.90 3k4hA1 PRO 101 HD2 -0.45 0.05 0.10 -0.04 3.68 3.34 3k4hA1 PRO 101 HD3 -1.63 0.14 0.17 -0.04 3.65 2.29 3k4hA1 TYR 102 H 0.12 0.08 0.07 -0.55 8.29 8.00 3k4hA1 TYR 102 HA -0.04 0.08 0.25 -0.75 4.56 4.10 3k4hA1 TYR 102 HB2 -0.02 -0.04 0.08 -0.04 3.06 3.04 3k4hA1 TYR 102 HB3 -0.02 -0.06 0.12 -0.04 2.98 2.98 3k4hA1 TYR 102 HD2 -0.02 -0.02 -0.04 -0.04 7.15 7.04 3k4hA1 TYR 102 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.78 3k4hA1 ASP 103 H 0.03 0.10 -0.08 -0.55 8.40 7.89 3k4hA1 ASP 103 HA -0.17 0.19 0.69 -0.75 4.63 4.58 3k4hA1 ASP 103 HB2 -0.07 -0.04 0.10 -0.04 2.71 2.66 3k4hA1 ASP 103 HB3 -0.18 0.08 -0.10 -0.04 2.70 2.46 3k4hA1 ARG 104 H -0.05 0.17 0.12 -0.55 8.46 8.14 3k4hA1 ARG 104 HA -0.02 0.04 0.34 -0.75 4.34 3.94 3k4hA1 ARG 104 HB2 -0.02 0.22 -0.05 -0.04 1.90 2.01 3k4hA1 ARG 104 HB3 -0.03 -0.02 0.19 -0.04 1.80 1.90 3k4hA1 ARG 104 HG2 -0.06 0.06 -0.01 -0.04 1.67 1.63 3k4hA1 ARG 104 HG3 -0.04 -0.11 -0.19 -0.04 1.67 1.29 3k4hA1 ARG 104 HD2 -0.07 -0.06 -0.14 -0.04 3.22 2.91 3k4hA1 ARG 104 HD3 -0.16 0.06 -0.07 -0.04 3.22 3.01 3k4hA1 LYS 105 H -0.02 0.07 -0.29 -0.55 8.42 7.63 3k4hA1 LYS 105 HA 0.11 0.14 0.32 -0.75 4.32 4.14 3k4hA1 LYS 105 HB2 0.01 -0.09 0.04 -0.04 1.87 1.79 3k4hA1 LYS 105 HB3 0.07 0.07 -0.13 -0.04 1.79 1.77 3k4hA1 LYS 105 HG2 0.11 -0.02 -0.04 -0.04 1.46 1.47 3k4hA1 LYS 105 HG3 0.22 0.04 -0.01 -0.04 1.46 1.67 3k4hA1 LYS 105 HD2 -0.07 0.02 -0.07 -0.04 1.69 1.54 3k4hA1 LYS 105 HD3 -0.05 0.00 -0.22 -0.04 1.68 1.36 3k4hA1 LYS 105 HE2 -0.10 0.12 -0.04 -0.04 2.99 2.93 3k4hA1 LYS 105 HE3 -0.06 -0.14 -0.04 -0.04 2.99 2.71 3k4hA1 ASP 106 H 0.01 -0.06 -0.32 -0.55 8.40 7.48 3k4hA1 ASP 106 HA 0.00 0.14 0.41 -0.75 4.63 4.43 3k4hA1 ASP 106 HB2 -0.00 0.07 0.00 -0.04 2.71 2.74 3k4hA1 ASP 106 HB3 -0.00 -0.02 0.05 -0.04 2.70 2.69 3k4hA1 GLU 107 H 0.01 0.25 -0.23 -0.55 8.60 8.08 3k4hA1 GLU 107 HA 0.01 0.13 0.59 -0.75 4.29 4.27 3k4hA1 GLU 107 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 3k4hA1 GLU 107 HB3 0.03 0.03 -0.01 -0.04 1.99 2.01 3k4hA1 GLU 107 HG2 0.06 0.07 0.02 -0.04 2.34 2.45 3k4hA1 GLU 107 HG3 0.02 -0.07 -0.09 -0.04 2.34 2.16 3k4hA1 ILE 108 H 0.03 0.35 -0.02 -0.55 8.25 8.06 3k4hA1 ILE 108 HA -0.11 0.16 0.74 -0.75 4.18 4.21 3k4hA1 ILE 108 HB 0.10 -0.01 -0.02 -0.04 1.89 1.91 3k4hA1 ILE 108 HG12 0.20 0.03 -0.08 -0.04 1.49 1.59 3k4hA1 ILE 108 HG13 0.04 -0.07 -0.15 -0.04 1.21 1.00 3k4hA1 ILE 108 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 3k4hA1 ILE 108 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 3k4hA1 THR 109 H -0.19 0.21 0.24 -0.55 8.28 7.99 3k4hA1 THR 109 HA -0.08 0.40 0.95 -0.75 4.39 4.91 3k4hA1 THR 109 HB -0.12 -0.02 0.24 -0.04 4.32 4.38 3k4hA1 THR 109 HG23 -0.10 -0.02 0.05 -0.04 1.22 1.10 3k4hA1 TYR 110 H -0.26 0.42 0.43 -0.55 8.29 8.33 3k4hA1 TYR 110 HA -0.00 0.21 1.11 -0.75 4.56 5.12 3k4hA1 TYR 110 HB2 0.02 0.09 0.03 -0.04 3.06 3.17 3k4hA1 TYR 110 HB3 0.01 -0.03 -0.32 -0.04 2.98 2.60 3k4hA1 TYR 110 HD2 0.01 0.08 -0.40 -0.04 7.15 6.80 3k4hA1 TYR 110 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.64 3k4hA1 VAL 111 H 0.18 0.72 0.39 -0.55 8.24 8.99 3k4hA1 VAL 111 HA 0.01 0.17 1.03 -0.75 4.13 4.59 3k4hA1 VAL 111 HB 0.08 -0.03 0.26 -0.04 2.12 2.39 3k4hA1 VAL 111 HG13 0.04 0.01 0.03 -0.04 0.97 1.01 3k4hA1 VAL 111 HG23 -0.01 0.01 -0.15 -0.04 0.95 0.76 3k4hA1 ASP 112 H 0.10 0.76 0.40 -0.55 8.40 9.11 3k4hA1 ASP 112 HA 0.13 0.03 0.58 -0.75 4.63 4.62 3k4hA1 ASP 112 HB2 0.32 0.03 -0.52 -0.04 2.71 2.49 3k4hA1 ASP 112 HB3 0.24 0.04 -0.15 -0.04 2.70 2.78 3k4hA1 ASN 113 H 0.10 0.07 0.19 -0.55 8.53 8.34 3k4hA1 ASN 113 HA 0.13 0.34 0.95 -0.75 4.76 5.42 3k4hA1 ASN 113 HB2 0.08 -0.13 -0.06 -0.04 2.88 2.73 3k4hA1 ASN 113 HB3 0.15 0.05 0.04 -0.04 2.79 2.99 3k4hA1 ASN 113 HD21 0.13 0.38 0.01 -0.04 7.03 7.52 3k4hA1 ASN 113 HD22 0.15 0.29 -0.10 -0.04 7.74 8.04 3k4hA1 ASP 114 H 0.18 0.28 -0.00 -0.55 8.40 8.31 3k4hA1 ASP 114 HA 0.11 0.14 0.61 -0.75 4.63 4.73 3k4hA1 ASP 114 HB2 0.13 0.11 0.05 -0.04 2.71 2.97 3k4hA1 ASP 114 HB3 0.20 0.02 0.18 -0.04 2.70 3.06 3k4hA1 ASN 115 H 0.06 0.55 0.02 -0.55 8.53 8.61 3k4hA1 ASN 115 HA -0.02 0.03 0.25 -0.75 4.76 4.27 3k4hA1 ASN 115 HB2 0.03 0.02 0.13 -0.04 2.88 3.02 3k4hA1 ASN 115 HB3 -0.02 0.07 -0.04 -0.04 2.79 2.75 3k4hA1 ASN 115 HD21 -0.01 -0.02 0.09 -0.04 7.03 7.05 3k4hA1 ASN 115 HD22 0.01 0.01 0.11 -0.04 7.74 7.83 3k4hA1 TYR 116 H 0.18 0.09 -0.22 -0.55 8.29 7.79 3k4hA1 TYR 116 HA 0.02 0.23 0.37 -0.75 4.56 4.43 3k4hA1 TYR 116 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 3k4hA1 TYR 116 HB3 0.03 -0.06 0.04 -0.04 2.98 2.94 3k4hA1 TYR 116 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 3k4hA1 TYR 116 HE2 0.02 0.06 -0.19 -0.04 6.85 6.70 3k4hA1 THR 117 H 0.19 0.08 -0.21 -0.55 8.28 7.80 3k4hA1 THR 117 HA 0.03 0.11 0.44 -0.75 4.39 4.22 3k4hA1 THR 117 HB 0.17 0.05 0.06 -0.04 4.32 4.56 3k4hA1 THR 117 HG23 0.14 0.01 -0.03 -0.04 1.22 1.30 3k4hA1 ALA 118 H -0.10 0.46 -0.13 -0.55 8.40 8.08 3k4hA1 ALA 118 HA -0.15 0.04 0.37 -0.75 4.34 3.84 3k4hA1 ALA 118 HB3 -0.40 -0.01 0.01 -0.04 1.41 0.97 3k4hA1 ALA 119 H 0.02 0.54 -0.16 -0.55 8.40 8.25 3k4hA1 ALA 119 HA 0.18 -0.01 0.27 -0.75 4.34 4.02 3k4hA1 ALA 119 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 3k4hA1 ARG 120 H -0.15 0.49 -0.02 -0.55 8.46 8.22 3k4hA1 ARG 120 HA -0.09 0.20 0.56 -0.75 4.34 4.26 3k4hA1 ARG 120 HB2 -0.11 -0.02 0.22 -0.04 1.90 1.95 3k4hA1 ARG 120 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 3k4hA1 ARG 120 HG2 -0.39 0.22 0.18 -0.04 1.67 1.63 3k4hA1 ARG 120 HG3 -0.43 -0.10 -0.01 -0.04 1.67 1.09 3k4hA1 ARG 120 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3k4hA1 ARG 120 HD3 -0.05 0.01 0.05 -0.04 3.22 3.19 3k4hA1 GLU 121 H 0.03 0.56 -0.30 -0.55 8.60 8.33 3k4hA1 GLU 121 HA 0.06 0.02 0.33 -0.75 4.29 3.94 3k4hA1 GLU 121 HB2 0.09 0.16 0.22 -0.04 2.09 2.52 3k4hA1 GLU 121 HB3 0.07 -0.07 -0.01 -0.04 1.99 1.94 3k4hA1 GLU 121 HG2 0.07 -0.03 0.01 -0.04 2.34 2.36 3k4hA1 GLU 121 HG3 0.09 0.05 0.04 -0.04 2.34 2.47 3k4hA1 VAL 122 H 0.05 0.58 0.00 -0.55 8.24 8.32 3k4hA1 VAL 122 HA 0.12 -0.02 0.42 -0.75 4.13 3.89 3k4hA1 VAL 122 HB 0.07 0.11 0.04 -0.04 2.12 2.30 3k4hA1 VAL 122 HG13 0.05 0.01 -0.23 -0.04 0.97 0.76 3k4hA1 VAL 122 HG23 -0.11 0.00 -0.08 -0.04 0.95 0.72 3k4hA1 ALA 123 H 0.05 0.53 -0.37 -0.55 8.40 8.06 3k4hA1 ALA 123 HA 0.03 0.02 0.29 -0.75 4.34 3.92 3k4hA1 ALA 123 HB3 0.02 0.03 -0.03 -0.04 1.41 1.39 3k4hA1 GLU 124 H 0.05 0.60 -0.08 -0.55 8.60 8.63 3k4hA1 GLU 124 HA 0.04 0.05 0.45 -0.75 4.29 4.08 3k4hA1 GLU 124 HB2 0.07 0.06 0.19 -0.04 2.09 2.36 3k4hA1 GLU 124 HB3 0.07 -0.05 0.01 -0.04 1.99 1.97 3k4hA1 GLU 124 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 3k4hA1 GLU 124 HG3 0.03 0.04 0.04 -0.04 2.34 2.42 3k4hA1 TYR 125 H 0.17 0.62 -0.23 -0.55 8.29 8.30 3k4hA1 TYR 125 HA 0.02 -0.01 0.34 -0.75 4.56 4.16 3k4hA1 TYR 125 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 3k4hA1 TYR 125 HB3 -0.00 0.15 0.17 -0.04 2.98 3.26 3k4hA1 TYR 125 HD2 -0.00 0.00 -0.04 -0.04 7.15 7.06 3k4hA1 TYR 125 HE2 0.00 -0.02 -0.11 -0.04 6.85 6.68 3k4hA1 LEU 126 H -0.03 0.55 -0.10 -0.55 8.37 8.24 3k4hA1 LEU 126 HA -0.30 0.03 0.41 -0.75 4.35 3.73 3k4hA1 LEU 126 HB2 -0.06 0.12 0.04 -0.04 1.64 1.69 3k4hA1 LEU 126 HB3 -0.13 -0.05 -0.04 -0.04 1.64 1.37 3k4hA1 LEU 126 HG -0.08 0.11 -0.00 -0.04 1.64 1.62 3k4hA1 LEU 126 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.65 3k4hA1 LEU 126 HD23 -0.29 -0.02 -0.10 -0.04 0.89 0.45 3k4hA1 ILE 127 H -0.00 0.55 -0.26 -0.55 8.25 7.98 3k4hA1 ILE 127 HA 0.01 0.20 0.43 -0.75 4.18 4.06 3k4hA1 ILE 127 HB 0.02 0.02 0.15 -0.04 1.89 2.05 3k4hA1 ILE 127 HG12 0.02 0.05 -0.04 -0.04 1.49 1.49 3k4hA1 ILE 127 HG13 0.01 0.02 -0.03 -0.04 1.21 1.17 3k4hA1 ILE 127 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 3k4hA1 ILE 127 HD13 0.02 -0.05 -0.25 -0.04 0.88 0.56 3k4hA1 SER 128 H 0.02 0.69 -0.10 -0.55 8.46 8.52 3k4hA1 SER 128 HA 0.05 0.02 0.45 -0.75 4.49 4.25 3k4hA1 SER 128 HB2 0.07 -0.10 0.09 -0.04 3.95 3.97 3k4hA1 SER 128 HB3 0.07 0.05 0.10 -0.04 3.93 4.11 3k4hA1 LEU 129 H -0.08 0.25 -0.67 -0.55 8.37 7.33 3k4hA1 LEU 129 HA -0.07 0.02 0.62 -0.75 4.35 4.17 3k4hA1 LEU 129 HB2 -0.07 0.20 0.16 -0.04 1.64 1.89 3k4hA1 LEU 129 HB3 -0.12 -0.06 0.14 -0.04 1.64 1.56 3k4hA1 LEU 129 HG -0.36 0.17 -0.05 -0.04 1.64 1.36 3k4hA1 LEU 129 HD13 -0.34 0.02 -0.14 -0.04 0.93 0.43 3k4hA1 LEU 129 HD23 0.00 -0.03 -0.14 -0.04 0.89 0.68 3k4hA1 GLY 130 H -0.09 0.55 -0.47 -0.55 8.43 7.88 3k4hA1 GLY 130 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 3k4hA1 GLY 130 HA3 -0.34 -0.02 0.47 -0.51 4.01 3.60 3k4hA1 HIS 131 H -0.07 0.32 -0.13 -0.55 8.41 7.99 3k4hA1 HIS 131 HA -0.17 0.09 0.64 -0.75 4.63 4.43 3k4hA1 HIS 131 HB2 -0.14 0.03 -0.09 -0.04 3.26 3.02 3k4hA1 HIS 131 HB3 -0.16 -0.12 -0.09 -0.04 3.20 2.79 3k4hA1 HIS 131 HD2 -0.20 0.01 -0.01 -0.04 6.97 6.73 3k4hA1 HIS 131 HE1 -0.29 0.15 -0.10 -0.04 7.75 7.46 3k4hA1 LYS 132 H 0.03 0.02 0.20 -0.55 8.42 8.12 3k4hA1 LYS 132 HA 0.04 0.22 0.82 -0.75 4.32 4.65 3k4hA1 LYS 132 HB2 0.05 -0.00 0.05 -0.04 1.87 1.93 3k4hA1 LYS 132 HB3 0.05 -0.04 0.12 -0.04 1.79 1.87 3k4hA1 LYS 132 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 3k4hA1 LYS 132 HG3 0.03 0.12 -0.51 -0.04 1.46 1.05 3k4hA1 LYS 132 HD2 0.04 0.09 -0.02 -0.04 1.69 1.76 3k4hA1 LYS 132 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 3k4hA1 LYS 132 HE2 0.03 -0.04 0.00 -0.04 2.99 2.94 3k4hA1 LYS 132 HE3 0.03 -0.03 0.00 -0.04 2.99 2.95 3k4hA1 GLN 133 H 0.04 -0.02 0.09 -0.55 8.47 8.03 3k4hA1 GLN 133 HA 0.24 0.23 0.86 -0.75 4.36 4.94 3k4hA1 GLN 133 HB2 0.05 -0.10 0.32 -0.04 2.15 2.38 3k4hA1 GLN 133 HB3 0.36 0.11 0.10 -0.04 2.02 2.55 3k4hA1 GLN 133 HG2 0.10 0.05 -0.36 -0.04 2.40 2.15 3k4hA1 GLN 133 HG3 0.07 -0.08 0.03 -0.04 2.39 2.37 3k4hA1 GLN 133 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.96 3k4hA1 GLN 133 HE22 0.08 0.06 0.04 -0.04 7.69 7.82 3k4hA1 ILE 134 H 0.14 0.35 0.04 -0.55 8.25 8.23 3k4hA1 ILE 134 HA -0.14 0.21 0.83 -0.75 4.18 4.33 3k4hA1 ILE 134 HB 0.03 0.04 -0.03 -0.04 1.89 1.89 3k4hA1 ILE 134 HG12 -0.08 -0.01 -0.25 -0.04 1.49 1.10 3k4hA1 ILE 134 HG13 0.00 -0.24 -0.65 -0.04 1.21 0.29 3k4hA1 ILE 134 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.62 3k4hA1 ILE 134 HD13 0.02 0.06 -0.29 -0.04 0.88 0.63 3k4hA1 ALA 135 H -0.18 0.55 0.34 -0.55 8.40 8.57 3k4hA1 ALA 135 HA 0.05 0.21 1.00 -0.75 4.34 4.86 3k4hA1 ALA 135 HB3 -0.25 0.01 0.10 -0.04 1.41 1.23 3k4hA1 PHE 136 H 0.17 0.88 0.42 -0.55 8.34 9.26 3k4hA1 PHE 136 HA -0.03 0.08 0.78 -0.75 4.62 4.70 3k4hA1 PHE 136 HB2 -0.01 0.09 -0.10 -0.04 3.15 3.09 3k4hA1 PHE 136 HB3 -0.02 0.07 0.17 -0.04 3.06 3.23 3k4hA1 PHE 136 HD2 -0.09 -0.02 -0.15 -0.04 7.28 6.98 3k4hA1 PHE 136 HE2 -0.18 -0.05 -0.22 -0.04 7.38 6.88 3k4hA1 PHE 136 HZ 0.02 -0.08 -0.04 -0.04 7.32 7.19 3k4hA1 ILE 137 H -0.53 0.25 0.21 -0.55 8.25 7.63 3k4hA1 ILE 137 HA -0.19 0.25 0.98 -0.75 4.18 4.47 3k4hA1 ILE 137 HB -0.19 -0.11 0.14 -0.04 1.89 1.69 3k4hA1 ILE 137 HG12 -0.06 0.13 -0.15 -0.04 1.49 1.36 3k4hA1 ILE 137 HG13 -0.12 -0.02 -0.37 -0.04 1.21 0.66 3k4hA1 ILE 137 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 3k4hA1 ILE 137 HD13 -0.12 0.00 -0.11 -0.04 0.88 0.61 3k4hA1 GLY 138 H -0.25 0.85 0.33 -0.55 8.43 8.81 3k4hA1 GLY 138 HA2 -0.22 -0.03 0.95 -0.51 4.01 4.20 3k4hA1 GLY 138 HA3 -0.14 0.06 0.35 -0.51 4.01 3.78 3k4hA1 GLY 139 H -0.09 0.01 0.08 -0.55 8.43 7.88 3k4hA1 GLY 139 HA2 -0.44 0.77 0.86 -0.51 4.01 4.68 3k4hA1 GLY 139 HA3 -1.06 -0.18 0.41 -0.51 4.01 2.67 3k4hA1 GLY 140 H -0.19 0.00 0.14 -0.55 8.43 7.83 3k4hA1 GLY 140 HA2 -0.08 0.10 0.25 -0.51 4.01 3.77 3k4hA1 GLY 140 HA3 -0.05 -0.03 0.33 -0.51 4.01 3.74 3k4hA1 SER 141 H -0.21 0.18 0.16 -0.55 8.46 8.04 3k4hA1 SER 141 HA -0.35 0.16 0.50 -0.75 4.49 4.05 3k4hA1 SER 141 HB2 -0.20 -0.05 0.06 -0.04 3.95 3.72 3k4hA1 SER 141 HB3 -0.26 0.06 0.02 -0.04 3.93 3.72 3k4hA1 ASP 142 H -0.08 0.01 -0.19 -0.55 8.40 7.58 3k4hA1 ASP 142 HA -0.08 0.16 0.24 -0.75 4.63 4.20 3k4hA1 ASP 142 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 3k4hA1 ASP 142 HB3 -0.07 0.04 0.07 -0.04 2.70 2.70 3k4hA1 LEU 143 H 0.01 0.23 -0.58 -0.55 8.37 7.49 3k4hA1 LEU 143 HA 0.07 0.22 0.96 -0.75 4.35 4.84 3k4hA1 LEU 143 HB2 0.10 0.11 0.10 -0.04 1.64 1.92 3k4hA1 LEU 143 HB3 0.12 -0.10 0.11 -0.04 1.64 1.73 3k4hA1 LEU 143 HG 0.08 -0.07 -0.00 -0.04 1.64 1.61 3k4hA1 LEU 143 HD13 0.23 -0.00 0.06 -0.04 0.93 1.17 3k4hA1 LEU 143 HD23 0.15 0.01 -0.13 -0.04 0.89 0.88 3k4hA1 LEU 144 H 0.06 0.62 0.37 -0.55 8.37 8.86 3k4hA1 LEU 144 HA 0.05 0.16 0.42 -0.75 4.35 4.22 3k4hA1 LEU 144 HB2 0.02 0.14 0.13 -0.04 1.64 1.89 3k4hA1 LEU 144 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.59 3k4hA1 LEU 144 HG 0.05 -0.03 -0.22 -0.04 1.64 1.40 3k4hA1 LEU 144 HD13 0.08 0.03 -0.27 -0.04 0.93 0.72 3k4hA1 LEU 144 HD23 0.19 0.01 -0.10 -0.04 0.89 0.95 3k4hA1 VAL 145 H 0.04 0.11 0.06 -0.55 8.24 7.90 3k4hA1 VAL 145 HA 0.00 0.06 0.55 -0.75 4.13 3.98 3k4hA1 VAL 145 HB -0.03 0.03 0.18 -0.04 2.12 2.26 3k4hA1 VAL 145 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 3k4hA1 VAL 145 HG23 -0.12 0.01 0.03 -0.04 0.95 0.84 3k4hA1 THR 146 H 0.09 0.09 -0.37 -0.55 8.28 7.54 3k4hA1 THR 146 HA 0.18 0.04 0.51 -0.75 4.39 4.36 3k4hA1 THR 146 HB 0.13 0.28 0.07 -0.04 4.32 4.77 3k4hA1 THR 146 HG23 0.43 0.04 -0.15 -0.04 1.22 1.50 3k4hA1 ARG 147 H 0.07 0.40 -0.02 -0.55 8.46 8.36 3k4hA1 ARG 147 HA 0.04 0.08 0.39 -0.75 4.34 4.09 3k4hA1 ARG 147 HB2 0.05 0.01 0.17 -0.04 1.90 2.09 3k4hA1 ARG 147 HB3 0.06 -0.01 -0.08 -0.04 1.80 1.73 3k4hA1 ARG 147 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 3k4hA1 ARG 147 HG3 0.00 0.19 0.07 -0.04 1.67 1.89 3k4hA1 ARG 147 HD2 0.09 -0.04 -0.03 -0.04 3.22 3.20 3k4hA1 ARG 147 HD3 0.07 -0.00 -0.03 -0.04 3.22 3.22 3k4hA1 ASP 148 H 0.06 0.54 -0.22 -0.55 8.40 8.23 3k4hA1 ASP 148 HA 0.12 0.06 0.36 -0.75 4.63 4.41 3k4hA1 ASP 148 HB2 0.04 0.07 0.13 -0.04 2.71 2.92 3k4hA1 ASP 148 HB3 0.09 -0.17 -0.17 -0.04 2.70 2.42 3k4hA1 ARG 149 H 0.04 0.48 -0.12 -0.55 8.46 8.32 3k4hA1 ARG 149 HA 0.02 0.02 0.41 -0.75 4.34 4.03 3k4hA1 ARG 149 HB2 0.07 0.07 0.20 -0.04 1.90 2.20 3k4hA1 ARG 149 HB3 0.11 0.03 -0.01 -0.04 1.80 1.88 3k4hA1 ARG 149 HG2 -0.23 -0.00 0.05 -0.04 1.67 1.45 3k4hA1 ARG 149 HG3 -0.16 -0.07 0.07 -0.04 1.67 1.47 3k4hA1 ARG 149 HD2 -0.38 -0.02 0.02 -0.04 3.22 2.80 3k4hA1 ARG 149 HD3 -1.29 0.03 0.01 -0.04 3.22 1.93 3k4hA1 LEU 150 H 0.07 0.58 -0.09 -0.55 8.37 8.39 3k4hA1 LEU 150 HA -0.61 0.04 0.47 -0.75 4.35 3.50 3k4hA1 LEU 150 HB2 -0.64 -0.06 0.07 -0.04 1.64 0.98 3k4hA1 LEU 150 HB3 -0.17 0.10 0.11 -0.04 1.64 1.64 3k4hA1 LEU 150 HG -0.25 0.03 -0.25 -0.04 1.64 1.13 3k4hA1 LEU 150 HD13 -0.93 0.01 0.01 -0.04 0.93 -0.02 3k4hA1 LEU 150 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 3k4hA1 ALA 151 H -0.00 0.38 -0.29 -0.55 8.40 7.95 3k4hA1 ALA 151 HA 0.01 -0.01 0.23 -0.75 4.34 3.82 3k4hA1 ALA 151 HB3 0.18 -0.02 0.11 -0.04 1.41 1.64 3k4hA1 GLY 152 H -0.10 0.54 -0.08 -0.55 8.43 8.25 3k4hA1 GLY 152 HA2 -0.96 -0.06 0.28 -0.51 4.01 2.76 3k4hA1 GLY 152 HA3 -0.53 0.11 0.32 -0.51 4.01 3.40 3k4hA1 SER 154 HA -0.02 -0.04 0.30 -0.75 4.49 3.97 3k4hA1 SER 154 HB2 -0.09 -0.01 0.06 -0.04 3.95 3.87 3k4hA1 SER 154 HB3 -0.04 0.09 0.11 -0.04 3.93 4.05 3k4hA1 ASP 155 H -0.01 0.69 -0.33 -0.55 8.40 8.20 3k4hA1 ASP 155 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 3k4hA1 ASP 155 HB2 0.04 0.09 0.11 -0.04 2.71 2.91 3k4hA1 ASP 155 HB3 0.10 -0.07 -0.03 -0.04 2.70 2.66 3k4hA1 ALA 156 H -0.04 0.53 0.21 -0.55 8.40 8.56 3k4hA1 ALA 156 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 3k4hA1 ALA 156 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3k4hA1 LEU 157 H 0.01 0.20 -0.36 -0.55 8.37 7.67 3k4hA1 LEU 157 HA 0.02 0.06 0.38 -0.75 4.35 4.05 3k4hA1 LEU 157 HB2 0.01 0.12 0.07 -0.04 1.64 1.80 3k4hA1 LEU 157 HB3 0.02 0.18 -0.09 -0.04 1.64 1.70 3k4hA1 LEU 157 HG 0.02 -0.02 -0.06 -0.04 1.64 1.53 3k4hA1 LEU 157 HD13 0.05 0.03 -0.09 -0.04 0.93 0.88 3k4hA1 LEU 157 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.70 3k4hA1 LYS 158 H 0.01 0.49 -0.03 -0.55 8.42 8.33 3k4hA1 LYS 158 HA 0.01 0.05 0.49 -0.75 4.32 4.12 3k4hA1 LYS 158 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 3k4hA1 LYS 158 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 3k4hA1 LYS 158 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3k4hA1 LYS 158 HG3 0.01 0.25 0.06 -0.04 1.46 1.73 3k4hA1 LYS 158 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 3k4hA1 LYS 158 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 3k4hA1 LYS 158 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3k4hA1 LYS 158 HE3 0.00 0.08 -0.10 -0.04 2.99 2.93 3k4hA1 LEU 159 H 0.02 0.48 -0.31 -0.55 8.37 8.02 3k4hA1 LEU 159 HA 0.02 0.05 0.61 -0.75 4.35 4.28 3k4hA1 LEU 159 HB2 0.03 0.11 0.11 -0.04 1.64 1.84 3k4hA1 LEU 159 HB3 0.03 -0.07 0.05 -0.04 1.64 1.61 3k4hA1 LEU 159 HG 0.04 0.04 -0.03 -0.04 1.64 1.65 3k4hA1 LEU 159 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 3k4hA1 LEU 159 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 3k4hA1 ALA 160 H 0.02 0.36 -0.27 -0.55 8.40 7.97 3k4hA1 ALA 160 HA 0.02 0.11 0.78 -0.75 4.34 4.50 3k4hA1 ALA 160 HB3 0.02 -0.00 0.07 -0.04 1.41 1.47 3k4hA1 ASP 161 H 0.02 0.18 -0.63 -0.55 8.40 7.41 3k4hA1 ASP 161 HA 0.01 0.02 0.27 -0.75 4.63 4.18 3k4hA1 ASP 161 HB2 0.02 0.03 -0.33 -0.04 2.71 2.38 3k4hA1 ASP 161 HB3 0.01 -0.04 0.27 -0.04 2.70 2.90 3k4hA1 ILE 162 H 0.02 0.76 0.08 -0.55 8.25 8.55 3k4hA1 ILE 162 HA 0.02 0.10 0.94 -0.75 4.18 4.49 3k4hA1 ILE 162 HB 0.03 -0.05 0.08 -0.04 1.89 1.91 3k4hA1 ILE 162 HG12 0.03 -0.01 -0.01 -0.04 1.49 1.46 3k4hA1 ILE 162 HG13 0.02 0.12 -0.54 -0.04 1.21 0.78 3k4hA1 ILE 162 HG23 0.04 0.01 -0.00 -0.04 0.93 0.94 3k4hA1 ILE 162 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.84 3k4hA1 VAL 163 H 0.01 0.14 0.16 -0.55 8.24 8.00 3k4hA1 VAL 163 HA -0.01 0.03 0.34 -0.75 4.13 3.73 3k4hA1 VAL 163 HB -0.04 0.03 -0.00 -0.04 2.12 2.07 3k4hA1 VAL 163 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.85 3k4hA1 VAL 163 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 3k4hA1 LEU 164 H -0.02 0.09 0.03 -0.55 8.37 7.92 3k4hA1 LEU 164 HA 0.02 0.27 0.84 -0.75 4.35 4.73 3k4hA1 LEU 164 HB2 0.02 0.07 -0.09 -0.04 1.64 1.59 3k4hA1 LEU 164 HB3 -0.01 -0.10 0.19 -0.04 1.64 1.68 3k4hA1 LEU 164 HG 0.06 0.09 0.02 -0.04 1.64 1.76 3k4hA1 LEU 164 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.82 3k4hA1 LEU 164 HD23 0.08 0.00 -0.17 -0.04 0.89 0.76 3k4hA1 PRO 165 HA -0.10 0.04 0.37 -0.51 4.44 4.24 3k4hA1 PRO 165 HB2 -0.25 -0.12 0.04 -0.04 2.28 1.91 3k4hA1 PRO 165 HB3 -0.22 0.07 0.09 -0.04 2.02 1.91 3k4hA1 PRO 165 HG2 -1.06 -0.04 0.00 -0.04 2.03 0.90 3k4hA1 PRO 165 HG3 -0.84 0.15 0.02 -0.04 2.03 1.31 3k4hA1 PRO 165 HD2 -0.26 0.22 0.12 -0.04 3.68 3.72 3k4hA1 PRO 165 HD3 -0.24 0.16 -0.10 -0.04 3.65 3.43 3k4hA1 LYS 166 H -0.06 0.14 0.21 -0.55 8.42 8.15 3k4hA1 LYS 166 HA -0.01 0.12 0.44 -0.75 4.32 4.12 3k4hA1 LYS 166 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 3k4hA1 LYS 166 HB3 -0.03 -0.04 0.19 -0.04 1.79 1.88 3k4hA1 LYS 166 HG2 0.00 0.06 -0.22 -0.04 1.46 1.27 3k4hA1 LYS 166 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 3k4hA1 LYS 166 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.65 3k4hA1 LYS 166 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.60 3k4hA1 LYS 166 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3k4hA1 LYS 166 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 3k4hA1 GLU 167 H -0.07 0.02 -0.43 -0.55 8.60 7.58 3k4hA1 GLU 167 HA 0.05 0.17 0.46 -0.75 4.29 4.22 3k4hA1 GLU 167 HB2 0.07 0.12 0.06 -0.04 2.09 2.30 3k4hA1 GLU 167 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3k4hA1 GLU 167 HG2 -0.14 0.04 -0.07 -0.04 2.34 2.14 3k4hA1 GLU 167 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 3k4hA1 TYR 168 H 0.08 0.43 -0.35 -0.55 8.29 7.90 3k4hA1 TYR 168 HA 0.02 0.17 0.72 -0.75 4.56 4.71 3k4hA1 TYR 168 HB2 0.01 0.14 0.07 -0.04 3.06 3.24 3k4hA1 TYR 168 HB3 0.02 -0.05 0.23 -0.04 2.98 3.14 3k4hA1 TYR 168 HD2 0.00 0.12 -0.25 -0.04 7.15 6.97 3k4hA1 TYR 168 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.72 3k4hA1 ILE 169 H 0.10 0.33 -0.24 -0.55 8.25 7.90 3k4hA1 ILE 169 HA 0.18 0.20 1.11 -0.75 4.18 4.91 3k4hA1 ILE 169 HB 0.04 0.08 0.21 -0.04 1.89 2.18 3k4hA1 ILE 169 HG12 -0.02 0.03 -0.13 -0.04 1.49 1.33 3k4hA1 ILE 169 HG13 0.06 0.02 -0.22 -0.04 1.21 1.02 3k4hA1 ILE 169 HG23 -0.07 -0.04 -0.15 -0.04 0.93 0.64 3k4hA1 ILE 169 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 3k4hA1 LEU 170 H 0.14 0.49 0.24 -0.55 8.37 8.70 3k4hA1 LEU 170 HA -0.01 0.18 1.08 -0.75 4.35 4.84 3k4hA1 LEU 170 HB2 0.09 -0.04 0.20 -0.04 1.64 1.85 3k4hA1 LEU 170 HB3 0.32 -0.06 -0.05 -0.04 1.64 1.81 3k4hA1 LEU 170 HG 0.09 0.07 -0.43 -0.04 1.64 1.34 3k4hA1 LEU 170 HD13 0.15 -0.00 -0.08 -0.04 0.93 0.96 3k4hA1 LEU 170 HD23 0.08 0.10 -0.14 -0.04 0.89 0.89 3k4hA1 HIS 171 H -0.06 0.24 0.17 -0.55 8.41 8.21 3k4hA1 HIS 171 HA 0.02 0.24 0.88 -0.75 4.63 5.02 3k4hA1 HIS 171 HB2 -0.10 -0.04 0.11 -0.04 3.26 3.20 3k4hA1 HIS 171 HB3 -0.07 -0.04 -0.08 -0.04 3.20 2.97 3k4hA1 HIS 171 HD2 0.01 0.06 -0.14 -0.04 6.97 6.85 3k4hA1 HIS 171 HE1 0.16 -0.02 -0.15 -0.04 7.75 7.70 3k4hA1 PHE 172 H 0.10 0.85 0.32 -0.55 8.34 9.06 3k4hA1 PHE 172 HA -0.03 0.10 0.70 -0.75 4.62 4.63 3k4hA1 PHE 172 HB2 -0.09 0.08 -0.05 -0.04 3.15 3.06 3k4hA1 PHE 172 HB3 -0.06 -0.18 0.17 -0.04 3.06 2.95 3k4hA1 PHE 172 HD2 -0.04 -0.06 -0.16 -0.04 7.28 6.97 3k4hA1 PHE 172 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 3k4hA1 PHE 172 HZ -0.01 0.09 -0.18 -0.04 7.32 7.18 3k4hA1 ASP 173 H 0.11 0.11 0.12 -0.55 8.40 8.19 3k4hA1 ASP 173 HA -0.23 0.03 0.71 -0.75 4.63 4.38 3k4hA1 ASP 173 HB2 0.01 -0.02 0.10 -0.04 2.71 2.77 3k4hA1 ASP 173 HB3 0.00 0.04 0.08 -0.04 2.70 2.78 3k4hA1 PHE 174 H 0.02 0.14 0.12 -0.55 8.34 8.07 3k4hA1 PHE 174 HA 0.02 0.17 0.62 -0.75 4.62 4.68 3k4hA1 PHE 174 HB2 0.06 0.04 0.27 -0.04 3.15 3.48 3k4hA1 PHE 174 HB3 0.04 -0.07 0.01 -0.04 3.06 3.00 3k4hA1 PHE 174 HD2 0.03 0.01 0.02 -0.04 7.28 7.30 3k4hA1 PHE 174 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 3k4hA1 PHE 174 HZ -0.00 0.00 0.05 -0.04 7.32 7.32 3k4hA1 SER 175 H 0.07 0.49 0.17 -0.55 8.46 8.64 3k4hA1 SER 175 HA 0.09 0.17 0.55 -0.75 4.49 4.54 3k4hA1 SER 175 HB2 0.04 -0.08 0.06 -0.04 3.95 3.92 3k4hA1 SER 175 HB3 0.07 0.18 -0.10 -0.04 3.93 4.05 3k4hA1 ARG 176 H 0.03 0.23 0.13 -0.55 8.46 8.30 3k4hA1 ARG 176 HA -0.01 0.24 0.62 -0.75 4.34 4.43 3k4hA1 ARG 176 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 3k4hA1 ARG 176 HB3 -0.01 0.09 0.08 -0.04 1.80 1.92 3k4hA1 ARG 176 HG2 0.02 0.06 0.10 -0.04 1.67 1.80 3k4hA1 ARG 176 HG3 0.02 0.00 0.15 -0.04 1.67 1.80 3k4hA1 ARG 176 HD2 0.01 0.06 -0.01 -0.04 3.22 3.24 3k4hA1 ARG 176 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 3k4hA1 GLU 177 H -0.01 0.11 -0.09 -0.55 8.60 8.06 3k4hA1 GLU 177 HA -0.04 0.14 0.26 -0.75 4.29 3.90 3k4hA1 GLU 177 HB2 -0.01 -0.04 -0.04 -0.04 2.09 1.97 3k4hA1 GLU 177 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 3k4hA1 GLU 177 HG2 0.01 0.09 0.01 -0.04 2.34 2.41 3k4hA1 GLU 177 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 3k4hA1 SER 178 H -0.05 -0.01 -0.54 -0.55 8.46 7.31 3k4hA1 SER 178 HA -0.36 0.06 0.45 -0.75 4.49 3.89 3k4hA1 SER 178 HB2 -0.06 0.05 0.11 -0.04 3.95 4.00 3k4hA1 SER 178 HB3 -0.17 0.08 -0.03 -0.04 3.93 3.76 3k4hA1 GLY 179 H -0.13 0.24 -0.16 -0.55 8.43 7.83 3k4hA1 GLY 179 HA2 -0.19 0.04 0.42 -0.51 4.01 3.77 3k4hA1 GLY 179 HA3 -0.11 0.02 0.30 -0.51 4.01 3.72 3k4hA1 GLN 180 H -0.13 0.23 -0.32 -0.55 8.47 7.71 3k4hA1 GLN 180 HA -0.08 0.15 0.50 -0.75 4.36 4.17 3k4hA1 GLN 180 HB2 -0.06 -0.01 0.11 -0.04 2.15 2.15 3k4hA1 GLN 180 HB3 -0.04 0.03 -0.00 -0.04 2.02 1.96 3k4hA1 GLN 180 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 3k4hA1 GLN 180 HG3 -0.05 0.04 -0.06 -0.04 2.39 2.28 3k4hA1 GLN 180 HE21 -0.01 -0.06 -0.09 -0.04 6.97 6.76 3k4hA1 GLN 180 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.61 3k4hA1 GLN 181 H -0.24 0.46 -0.04 -0.55 8.47 8.11 3k4hA1 GLN 181 HA -0.05 0.09 0.51 -0.75 4.36 4.15 3k4hA1 GLN 181 HB2 -0.36 0.03 0.11 -0.04 2.15 1.89 3k4hA1 GLN 181 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 3k4hA1 GLN 181 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 3k4hA1 GLN 181 HG3 -0.08 0.15 0.06 -0.04 2.39 2.48 3k4hA1 GLN 181 HE21 0.14 -0.05 -0.02 -0.04 6.97 6.99 3k4hA1 GLN 181 HE22 0.12 0.06 -0.01 -0.04 7.69 7.82 3k4hA1 ALA 182 H -0.48 0.50 -0.13 -0.55 8.40 7.74 3k4hA1 ALA 182 HA -0.03 0.03 0.40 -0.75 4.34 3.99 3k4hA1 ALA 182 HB3 -0.25 0.02 0.03 -0.04 1.41 1.17 3k4hA1 VAL 183 H -0.13 0.34 -0.29 -0.55 8.24 7.61 3k4hA1 VAL 183 HA -0.10 0.03 0.33 -0.75 4.13 3.64 3k4hA1 VAL 183 HB -0.07 0.03 0.12 -0.04 2.12 2.15 3k4hA1 VAL 183 HG13 -0.07 -0.00 -0.29 -0.04 0.97 0.57 3k4hA1 VAL 183 HG23 -0.11 0.04 0.06 -0.04 0.95 0.90 3k4hA1 GLU 184 H -0.05 0.26 -0.34 -0.55 8.60 7.93 3k4hA1 GLU 184 HA 0.01 0.04 0.38 -0.75 4.29 3.97 3k4hA1 GLU 184 HB2 -0.01 0.00 0.16 -0.04 2.09 2.21 3k4hA1 GLU 184 HB3 0.01 0.05 0.16 -0.04 1.99 2.17 3k4hA1 GLU 184 HG2 0.02 -0.11 -0.01 -0.04 2.34 2.20 3k4hA1 GLU 184 HG3 0.02 0.08 -0.08 -0.04 2.34 2.32 3k4hA1 GLU 185 H 0.02 0.50 -0.11 -0.55 8.60 8.47 3k4hA1 GLU 185 HA 0.04 -0.05 0.35 -0.75 4.29 3.88 3k4hA1 GLU 185 HB2 0.09 0.05 0.19 -0.04 2.09 2.38 3k4hA1 GLU 185 HB3 0.08 0.01 -0.08 -0.04 1.99 1.97 3k4hA1 GLU 185 HG2 0.07 -0.02 0.01 -0.04 2.34 2.36 3k4hA1 GLU 185 HG3 0.15 -0.06 -0.01 -0.04 2.34 2.38 3k4hA1 LEU 186 H -0.01 0.73 -0.08 -0.55 8.37 8.46 3k4hA1 LEU 186 HA 0.02 -0.00 0.19 -0.75 4.35 3.80 3k4hA1 LEU 186 HB2 -0.09 0.07 0.07 -0.04 1.64 1.65 3k4hA1 LEU 186 HB3 -0.13 -0.02 0.10 -0.04 1.64 1.55 3k4hA1 LEU 186 HG -0.00 -0.03 -0.03 -0.04 1.64 1.54 3k4hA1 LEU 186 HD13 -0.10 -0.04 -0.14 -0.04 0.93 0.61 3k4hA1 LEU 186 HD23 -0.04 0.00 0.01 -0.04 0.89 0.82 3k4hA1 GLY 188 HA2 0.04 -0.16 0.30 -0.51 4.01 3.69 3k4hA1 GLY 188 HA3 0.03 -0.03 0.26 -0.51 4.01 3.77 3k4hA1 LEU 189 H 0.04 0.55 0.21 -0.55 8.37 8.62 3k4hA1 LEU 189 HA 0.05 -0.04 0.54 -0.75 4.35 4.15 3k4hA1 LEU 189 HB2 0.09 0.10 -0.04 -0.04 1.64 1.76 3k4hA1 LEU 189 HB3 0.08 -0.30 0.05 -0.04 1.64 1.44 3k4hA1 LEU 189 HG 0.08 0.37 0.02 -0.04 1.64 2.07 3k4hA1 LEU 189 HD13 0.24 0.00 -0.09 -0.04 0.93 1.04 3k4hA1 LEU 189 HD23 0.06 -0.05 -0.03 -0.04 0.89 0.82 3k4hA1 GLN 190 H 0.04 0.02 0.15 -0.55 8.47 8.14 3k4hA1 GLN 190 HA 0.04 0.14 0.61 -0.75 4.36 4.40 3k4hA1 GLN 190 HB2 0.03 -0.07 0.11 -0.04 2.15 2.18 3k4hA1 GLN 190 HB3 0.03 -0.00 0.05 -0.04 2.02 2.05 3k4hA1 GLN 190 HG2 0.03 0.06 0.05 -0.04 2.40 2.50 3k4hA1 GLN 190 HG3 0.02 -0.02 0.09 -0.04 2.39 2.45 3k4hA1 GLN 190 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 3k4hA1 GLN 190 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3k4hA1 GLN 191 H 0.07 -0.01 -0.13 -0.55 8.47 7.86 3k4hA1 GLN 191 HA 0.07 0.26 0.77 -0.75 4.36 4.70 3k4hA1 GLN 191 HB2 0.05 -0.12 0.10 -0.04 2.15 2.14 3k4hA1 GLN 191 HB3 0.08 0.05 0.10 -0.04 2.02 2.21 3k4hA1 GLN 191 HG2 0.05 0.08 0.03 -0.04 2.40 2.52 3k4hA1 GLN 191 HG3 0.04 -0.05 -0.54 -0.04 2.39 1.80 3k4hA1 GLN 191 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 3k4hA1 GLN 191 HE22 0.02 -0.04 -0.08 -0.04 7.69 7.55 3k4hA1 PRO 192 HA 0.08 0.05 0.25 -0.51 4.44 4.30 3k4hA1 PRO 192 HB2 -0.05 0.04 -0.04 -0.04 2.28 2.19 3k4hA1 PRO 192 HB3 -0.06 0.15 0.10 -0.04 2.02 2.17 3k4hA1 PRO 192 HG2 0.04 -0.02 -0.05 -0.04 2.03 1.96 3k4hA1 PRO 192 HG3 0.04 0.18 -0.02 -0.04 2.03 2.19 3k4hA1 PRO 192 HD2 0.06 0.04 0.01 -0.04 3.68 3.74 3k4hA1 PRO 192 HD3 0.06 0.19 -0.50 -0.04 3.65 3.37 3k4hA1 PRO 193 HA -0.28 0.05 0.66 -0.51 4.44 4.36 3k4hA1 PRO 193 HB2 -0.37 0.20 0.08 -0.04 2.28 2.15 3k4hA1 PRO 193 HB3 -0.98 -0.08 -0.08 -0.04 2.02 0.83 3k4hA1 PRO 193 HG2 -0.29 0.02 -0.03 -0.04 2.03 1.69 3k4hA1 PRO 193 HG3 -0.41 -0.04 0.04 -0.04 2.03 1.58 3k4hA1 PRO 193 HD2 -0.20 0.12 0.21 -0.04 3.68 3.78 3k4hA1 PRO 193 HD3 -0.33 0.11 0.17 -0.04 3.65 3.56 3k4hA1 THR 194 H -0.13 0.35 0.42 -0.55 8.28 8.37 3k4hA1 THR 194 HA -0.11 0.30 1.06 -0.75 4.39 4.88 3k4hA1 THR 194 HB -0.12 0.09 0.19 -0.04 4.32 4.44 3k4hA1 THR 194 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 3k4hA1 ALA 195 H -0.25 0.33 0.36 -0.55 8.40 8.29 3k4hA1 ALA 195 HA -0.38 0.29 0.93 -0.75 4.34 4.43 3k4hA1 ALA 195 HB3 -0.70 -0.02 0.04 -0.04 1.41 0.69 3k4hA1 ILE 196 H -0.19 0.57 0.26 -0.55 8.25 8.34 3k4hA1 ILE 196 HA -0.13 0.27 0.74 -0.75 4.18 4.31 3k4hA1 ILE 196 HB -0.13 0.01 0.02 -0.04 1.89 1.74 3k4hA1 ILE 196 HG12 -0.18 0.01 -0.11 -0.04 1.49 1.16 3k4hA1 ILE 196 HG13 -0.20 -0.01 -0.79 -0.04 1.21 0.18 3k4hA1 ILE 196 HG23 -0.11 -0.01 -0.12 -0.04 0.93 0.65 3k4hA1 ILE 196 HD13 -0.17 -0.00 -0.17 -0.04 0.88 0.49 3k4hA1 ALA 198 HA -0.17 0.08 0.45 -0.75 4.34 3.95 3k4hA1 ALA 198 HB3 -0.03 -0.05 -0.00 -0.04 1.41 1.28 3k4hA1 THR 199 H -0.17 0.53 0.33 -0.55 8.28 8.41 3k4hA1 THR 199 HA -0.03 0.17 0.53 -0.75 4.39 4.31 3k4hA1 THR 199 HB -0.09 -0.09 0.15 -0.04 4.32 4.26 3k4hA1 THR 199 HG23 -0.25 0.05 -0.02 -0.04 1.22 0.95 3k4hA1 ASP 200 H 0.06 0.23 -0.29 -0.55 8.40 7.85 3k4hA1 ASP 200 HA 0.06 0.21 0.71 -0.75 4.63 4.85 3k4hA1 ASP 200 HB2 0.08 0.14 -0.20 -0.04 2.71 2.69 3k4hA1 ASP 200 HB3 0.27 -0.06 0.01 -0.04 2.70 2.88 3k4hA1 ASP 201 H 0.05 0.43 0.26 -0.55 8.40 8.59 3k4hA1 ASP 201 HA 0.03 0.12 0.38 -0.75 4.63 4.41 3k4hA1 ASP 201 HB2 0.03 -0.03 0.15 -0.04 2.71 2.82 3k4hA1 ASP 201 HB3 0.02 0.04 -0.02 -0.04 2.70 2.70 3k4hA1 LEU 202 H 0.04 0.08 -0.26 -0.55 8.37 7.69 3k4hA1 LEU 202 HA 0.03 0.12 0.38 -0.75 4.35 4.13 3k4hA1 LEU 202 HB2 0.10 -0.04 -0.11 -0.04 1.64 1.55 3k4hA1 LEU 202 HB3 0.07 -0.09 -0.33 -0.04 1.64 1.25 3k4hA1 LEU 202 HG 0.05 -0.08 0.05 -0.04 1.64 1.62 3k4hA1 LEU 202 HD13 0.09 0.05 0.01 -0.04 0.93 1.04 3k4hA1 LEU 202 HD23 0.04 0.02 0.04 -0.04 0.89 0.94 3k4hA1 ILE 203 H 0.06 0.22 -0.24 -0.55 8.25 7.75 3k4hA1 ILE 203 HA -0.02 0.08 0.45 -0.75 4.18 3.93 3k4hA1 ILE 203 HB 0.00 0.09 0.08 -0.04 1.89 2.01 3k4hA1 ILE 203 HG12 0.03 0.02 0.02 -0.04 1.49 1.52 3k4hA1 ILE 203 HG13 0.14 -0.19 0.00 -0.04 1.21 1.13 3k4hA1 ILE 203 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.70 3k4hA1 ILE 203 HD13 0.05 0.00 -0.21 -0.04 0.88 0.69 3k4hA1 GLY 204 H 0.01 0.25 -0.13 -0.55 8.43 8.01 3k4hA1 GLY 204 HA2 -0.03 0.15 0.38 -0.51 4.01 4.00 3k4hA1 GLY 204 HA3 -0.01 0.02 0.24 -0.51 4.01 3.75 3k4hA1 LEU 205 H -0.00 0.54 -0.20 -0.55 8.37 8.16 3k4hA1 LEU 205 HA -0.01 0.10 0.21 -0.75 4.35 3.90 3k4hA1 LEU 205 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 3k4hA1 LEU 205 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 3k4hA1 LEU 205 HG 0.00 0.03 -0.02 -0.04 1.64 1.61 3k4hA1 LEU 205 HD13 0.01 -0.06 -0.18 -0.04 0.93 0.66 3k4hA1 LEU 205 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 3k4hA1 GLY 206 H -0.02 0.29 -0.26 -0.55 8.43 7.90 3k4hA1 GLY 206 HA2 -0.02 0.01 0.40 -0.51 4.01 3.89 3k4hA1 GLY 206 HA3 -0.04 0.06 0.37 -0.51 4.01 3.89 3k4hA1 VAL 207 H -0.05 0.46 -0.24 -0.55 8.24 7.86 3k4hA1 VAL 207 HA -0.08 0.15 0.36 -0.75 4.13 3.81 3k4hA1 VAL 207 HB -0.06 0.06 0.20 -0.04 2.12 2.27 3k4hA1 VAL 207 HG13 -0.09 0.01 -0.15 -0.04 0.97 0.70 3k4hA1 VAL 207 HG23 -0.10 0.02 0.04 -0.04 0.95 0.87 3k4hA1 LEU 208 H -0.03 0.55 -0.12 -0.55 8.37 8.22 3k4hA1 LEU 208 HA -0.02 0.04 0.29 -0.75 4.35 3.90 3k4hA1 LEU 208 HB2 -0.02 0.08 0.13 -0.04 1.64 1.79 3k4hA1 LEU 208 HB3 -0.01 0.02 -0.10 -0.04 1.64 1.51 3k4hA1 LEU 208 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 3k4hA1 LEU 208 HD13 -0.00 0.01 -0.15 -0.04 0.93 0.74 3k4hA1 LEU 208 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 3k4hA1 SER 209 H -0.01 0.38 -0.18 -0.55 8.46 8.10 3k4hA1 SER 209 HA 0.00 0.08 0.44 -0.75 4.49 4.26 3k4hA1 SER 209 HB2 -0.01 -0.01 -0.01 -0.04 3.95 3.88 3k4hA1 SER 209 HB3 0.00 -0.03 0.09 -0.04 3.93 3.95 3k4hA1 ALA 210 H -0.02 0.54 -0.26 -0.55 8.40 8.11 3k4hA1 ALA 210 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 3k4hA1 ALA 210 HB3 -0.04 0.02 0.12 -0.04 1.41 1.48 3k4hA1 LEU 211 H -0.01 0.65 -0.07 -0.55 8.37 8.39 3k4hA1 LEU 211 HA 0.04 0.06 0.35 -0.75 4.35 4.06 3k4hA1 LEU 211 HB2 -0.04 0.19 0.02 -0.04 1.64 1.77 3k4hA1 LEU 211 HB3 0.02 0.01 -0.14 -0.04 1.64 1.48 3k4hA1 LEU 211 HG -0.18 -0.05 -0.13 -0.04 1.64 1.24 3k4hA1 LEU 211 HD13 -0.33 0.01 -0.07 -0.04 0.93 0.50 3k4hA1 LEU 211 HD23 -0.13 -0.01 -0.20 -0.04 0.89 0.51 3k4hA1 SER 212 H 0.04 0.35 -0.45 -0.55 8.46 7.84 3k4hA1 SER 212 HA 0.08 0.24 0.57 -0.75 4.49 4.62 3k4hA1 SER 212 HB2 0.02 0.06 0.18 -0.04 3.95 4.18 3k4hA1 SER 212 HB3 0.03 -0.08 0.05 -0.04 3.93 3.88 3k4hA1 LYS 213 H 0.04 0.49 -0.04 -0.55 8.42 8.35 3k4hA1 LYS 213 HA 0.02 0.01 0.57 -0.75 4.32 4.16 3k4hA1 LYS 213 HB2 0.02 0.03 0.15 -0.04 1.87 2.02 3k4hA1 LYS 213 HB3 0.03 0.08 0.10 -0.04 1.79 1.96 3k4hA1 LYS 213 HG2 0.01 0.01 0.07 -0.04 1.46 1.52 3k4hA1 LYS 213 HG3 0.01 -0.05 0.08 -0.04 1.46 1.45 3k4hA1 LYS 213 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3k4hA1 LYS 213 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3k4hA1 LYS 213 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 3k4hA1 LYS 213 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 3k4hA1 LYS 214 H 0.11 0.31 -0.44 -0.55 8.42 7.84 3k4hA1 LYS 214 HA 0.04 0.08 0.54 -0.75 4.32 4.22 3k4hA1 LYS 214 HB2 0.40 0.06 0.07 -0.04 1.87 2.36 3k4hA1 LYS 214 HB3 0.22 -0.02 0.11 -0.04 1.79 2.05 3k4hA1 LYS 214 HG2 0.08 -0.06 -0.07 -0.04 1.46 1.36 3k4hA1 LYS 214 HG3 0.09 0.16 0.00 -0.04 1.46 1.67 3k4hA1 LYS 214 HD2 0.10 0.02 -0.12 -0.04 1.69 1.66 3k4hA1 LYS 214 HD3 0.18 0.02 -0.03 -0.04 1.68 1.82 3k4hA1 LYS 214 HE2 0.05 -0.07 -0.04 -0.04 2.99 2.89 3k4hA1 LYS 214 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 3k4hA1 GLY 215 H 0.04 0.26 -0.59 -0.55 8.43 7.60 3k4hA1 GLY 215 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 3k4hA1 GLY 215 HA3 -0.12 0.03 0.49 -0.51 4.01 3.90 3k4hA1 PHE 216 H 0.19 0.37 -0.06 -0.55 8.34 8.29 3k4hA1 PHE 216 HA 0.00 0.09 0.70 -0.75 4.62 4.66 3k4hA1 PHE 216 HB2 -0.01 0.08 -0.04 -0.04 3.15 3.13 3k4hA1 PHE 216 HB3 -0.01 -0.10 -0.02 -0.04 3.06 2.89 3k4hA1 PHE 216 HD2 -0.00 0.01 -0.01 -0.04 7.28 7.23 3k4hA1 PHE 216 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 3k4hA1 PHE 216 HZ -0.00 0.02 -0.06 -0.04 7.32 7.25 3k4hA1 VAL 217 H 0.18 0.16 0.14 -0.55 8.24 8.17 3k4hA1 VAL 217 HA 0.07 0.24 0.97 -0.75 4.13 4.65 3k4hA1 VAL 217 HB 0.05 -0.07 0.08 -0.04 2.12 2.14 3k4hA1 VAL 217 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.72 3k4hA1 VAL 217 HG23 0.02 0.04 -0.17 -0.04 0.95 0.80 3k4hA1 VAL 218 H 0.04 0.25 0.11 -0.55 8.24 8.09 3k4hA1 VAL 218 HA 0.02 0.21 0.96 -0.75 4.13 4.57 3k4hA1 VAL 218 HB 0.01 0.01 0.15 -0.04 2.12 2.24 3k4hA1 VAL 218 HG13 -0.01 0.08 0.09 -0.04 0.97 1.08 3k4hA1 VAL 218 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 3k4hA1 PRO 219 HA 0.02 0.34 0.40 -0.51 4.44 4.69 3k4hA1 PRO 219 HB2 0.03 -0.08 -0.25 -0.04 2.28 1.94 3k4hA1 PRO 219 HB3 0.02 0.02 -0.49 -0.04 2.02 1.52 3k4hA1 PRO 219 HG2 0.04 -0.00 -0.33 -0.04 2.03 1.69 3k4hA1 PRO 219 HG3 0.03 0.09 -0.29 -0.04 2.03 1.82 3k4hA1 PRO 219 HD2 0.03 -0.00 0.22 -0.04 3.68 3.89 3k4hA1 PRO 219 HD3 0.02 0.28 0.17 -0.04 3.65 4.08 3k4hA1 LYS 220 H 0.05 0.09 -0.25 -0.55 8.42 7.75 3k4hA1 LYS 220 HA 0.06 0.08 0.35 -0.75 4.32 4.06 3k4hA1 LYS 220 HB2 0.05 0.01 0.03 -0.04 1.87 1.91 3k4hA1 LYS 220 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 3k4hA1 LYS 220 HG2 0.05 -0.05 -0.04 -0.04 1.46 1.38 3k4hA1 LYS 220 HG3 0.07 0.03 0.05 -0.04 1.46 1.57 3k4hA1 LYS 220 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 3k4hA1 LYS 220 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 3k4hA1 LYS 220 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3k4hA1 LYS 220 HE3 0.03 -0.00 -0.03 -0.04 2.99 2.94 3k4hA1 ASP 221 H 0.09 0.50 0.09 -0.55 8.40 8.54 3k4hA1 ASP 221 HA 0.12 0.12 0.61 -0.75 4.63 4.74 3k4hA1 ASP 221 HB2 0.22 -0.03 0.12 -0.04 2.71 2.98 3k4hA1 ASP 221 HB3 0.30 0.05 0.05 -0.04 2.70 3.06 3k4hA1 VAL 222 H 0.03 0.13 -0.07 -0.55 8.24 7.78 3k4hA1 VAL 222 HA -0.07 0.46 0.95 -0.75 4.13 4.72 3k4hA1 VAL 222 HB -0.11 -0.16 -0.09 -0.04 2.12 1.72 3k4hA1 VAL 222 HG13 -0.17 -0.01 -0.36 -0.04 0.97 0.39 3k4hA1 VAL 222 HG23 -0.22 0.00 -0.26 -0.04 0.95 0.43 3k4hA1 SER 223 H -0.20 0.55 0.37 -0.55 8.46 8.64 3k4hA1 SER 223 HA -0.06 0.28 1.04 -0.75 4.49 5.00 3k4hA1 SER 223 HB2 -0.46 -0.07 0.21 -0.04 3.95 3.58 3k4hA1 SER 223 HB3 -0.14 -0.06 0.17 -0.04 3.93 3.85 3k4hA1 ILE 224 H -0.06 0.53 0.31 -0.55 8.25 8.49 3k4hA1 ILE 224 HA -0.10 0.29 1.00 -0.75 4.18 4.62 3k4hA1 ILE 224 HB -0.04 -0.08 0.13 -0.04 1.89 1.86 3k4hA1 ILE 224 HG12 -0.09 0.03 -0.18 -0.04 1.49 1.21 3k4hA1 ILE 224 HG13 -0.07 0.04 -0.41 -0.04 1.21 0.73 3k4hA1 ILE 224 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 3k4hA1 ILE 224 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.69 3k4hA1 VAL 225 H -0.05 0.65 0.29 -0.55 8.24 8.59 3k4hA1 VAL 225 HA -0.02 0.17 0.67 -0.75 4.13 4.20 3k4hA1 VAL 225 HB -0.01 0.03 -0.05 -0.04 2.12 2.05 3k4hA1 VAL 225 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.67 3k4hA1 VAL 225 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.82 3k4hA1 SER 226 H -0.05 0.39 0.28 -0.55 8.46 8.53 3k4hA1 SER 226 HA 0.07 0.66 0.97 -0.75 4.49 5.43 3k4hA1 SER 226 HB2 0.02 -0.00 -0.01 -0.04 3.95 3.92 3k4hA1 SER 226 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.88 3k4hA1 PHE 227 H 0.18 0.07 0.02 -0.55 8.34 8.06 3k4hA1 PHE 227 HA 0.00 -0.04 1.17 -0.75 4.62 5.00 3k4hA1 PHE 227 HB2 -0.01 0.04 -0.20 -0.04 3.15 2.94 3k4hA1 PHE 227 HB3 -0.01 -0.02 -0.08 -0.04 3.06 2.91 3k4hA1 PHE 227 HD2 -0.01 0.12 -0.06 -0.04 7.28 7.29 3k4hA1 PHE 227 HE2 -0.03 0.02 -0.13 -0.04 7.38 7.21 3k4hA1 PHE 227 HZ -0.03 -0.02 -0.20 -0.04 7.32 7.03 3k4hA1 ASN 228 H 0.14 0.72 0.31 -0.55 8.53 9.16 3k4hA1 ASN 228 HA 0.13 0.00 0.43 -0.75 4.76 4.56 3k4hA1 ASN 228 HB2 0.08 0.45 1.07 -0.04 2.88 4.45 3k4hA1 ASN 228 HB3 0.08 -0.08 0.16 -0.04 2.79 2.91 3k4hA1 ASN 228 HD21 -0.12 0.06 0.07 -0.04 7.03 7.00 3k4hA1 ASN 228 HD22 0.01 -0.14 0.11 -0.04 7.74 7.68 3k4hA1 ASN 229 H 0.02 0.14 -0.30 -0.55 8.53 7.85 3k4hA1 ASN 229 HA 0.00 0.10 0.23 -0.75 4.76 4.34 3k4hA1 ASN 229 HB2 0.01 -0.06 -0.28 -0.04 2.88 2.50 3k4hA1 ASN 229 HB3 0.02 0.04 0.06 -0.04 2.79 2.86 3k4hA1 ASN 229 HD21 -0.01 0.08 -0.01 -0.04 7.03 7.05 3k4hA1 ASN 229 HD22 -0.00 -0.12 0.01 -0.04 7.74 7.59 3k4hA1 ALA 230 H 0.02 -0.00 -0.19 -0.55 8.40 7.68 3k4hA1 ALA 230 HA 0.00 0.15 0.48 -0.75 4.34 4.22 3k4hA1 ALA 230 HB3 0.01 -0.02 0.06 -0.04 1.41 1.43 3k4hA1 LEU 231 H -0.00 0.19 0.20 -0.55 8.37 8.21 3k4hA1 LEU 231 HA -0.01 0.14 0.27 -0.75 4.35 3.99 3k4hA1 LEU 231 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 3k4hA1 LEU 231 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.64 3k4hA1 LEU 231 HG -0.00 0.01 -0.19 -0.04 1.64 1.41 3k4hA1 LEU 231 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 3k4hA1 LEU 231 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 3k4hA1 LEU 232 H 0.00 -0.03 -0.42 -0.55 8.37 7.37 3k4hA1 LEU 232 HA 0.00 0.16 0.43 -0.75 4.35 4.18 3k4hA1 LEU 232 HB2 0.01 -0.12 -0.03 -0.04 1.64 1.46 3k4hA1 LEU 232 HB3 0.01 0.08 -0.04 -0.04 1.64 1.64 3k4hA1 LEU 232 HG 0.01 -0.04 -0.01 -0.04 1.64 1.55 3k4hA1 LEU 232 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 3k4hA1 LEU 232 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 3k4hA1 SER 233 H 0.00 0.36 -0.34 -0.55 8.46 7.93 3k4hA1 SER 233 HA 0.00 0.07 0.39 -0.75 4.49 4.20 3k4hA1 SER 233 HB2 -0.00 0.07 0.01 -0.04 3.95 3.99 3k4hA1 SER 233 HB3 0.00 -0.22 0.03 -0.04 3.93 3.71 3k4hA1 GLU 234 H -0.00 0.33 -0.43 -0.55 8.60 7.95 3k4hA1 GLU 234 HA -0.01 0.06 0.35 -0.75 4.29 3.94 3k4hA1 GLU 234 HB2 -0.01 0.17 0.12 -0.04 2.09 2.34 3k4hA1 GLU 234 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 3k4hA1 GLU 234 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.29 3k4hA1 GLU 234 HG3 -0.01 -0.07 -0.09 -0.04 2.34 2.14 3k4hA1 ILE 235 H -0.00 0.21 -0.41 -0.55 8.25 7.51 3k4hA1 ILE 235 HA -0.00 0.18 0.56 -0.75 4.18 4.16 3k4hA1 ILE 235 HB -0.00 -0.04 -0.02 -0.04 1.89 1.78 3k4hA1 ILE 235 HG12 -0.00 -0.05 -0.01 -0.04 1.49 1.40 3k4hA1 ILE 235 HG13 -0.00 0.06 0.05 -0.04 1.21 1.28 3k4hA1 ILE 235 HG23 0.00 0.00 -0.07 -0.04 0.93 0.82 3k4hA1 ILE 235 HD13 -0.00 0.01 -0.11 -0.04 0.88 0.73 3k4hA1 ALA 236 H -0.00 0.05 -0.23 -0.55 8.40 7.68 3k4hA1 ALA 236 HA 0.00 0.00 0.35 -0.75 4.34 3.94 3k4hA1 ALA 236 HB3 -0.00 0.00 -0.02 -0.04 1.41 1.35 3k4hA1 SER 237 H 0.00 0.13 0.10 -0.55 8.46 8.15 3k4hA1 SER 237 HA 0.00 0.15 0.96 -0.75 4.49 4.84 3k4hA1 SER 237 HB2 0.01 0.01 0.01 -0.04 3.95 3.93 3k4hA1 SER 237 HB3 0.00 -0.00 -0.00 -0.04 3.93 3.89 3k4hA1 PRO 238 HA 0.01 0.08 0.39 -0.51 4.44 4.41 3k4hA1 PRO 238 HB2 0.01 0.04 -0.10 -0.04 2.28 2.19 3k4hA1 PRO 238 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 3k4hA1 PRO 238 HG2 0.01 -0.07 -0.24 -0.04 2.03 1.69 3k4hA1 PRO 238 HG3 0.01 0.23 -0.01 -0.04 2.03 2.22 3k4hA1 PRO 238 HD2 0.01 0.02 0.25 -0.04 3.68 3.91 3k4hA1 PRO 238 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 3k4hA1 PRO 239 HA -0.00 0.03 0.32 -0.51 4.44 4.28 3k4hA1 PRO 239 HB2 -0.00 -0.21 0.05 -0.04 2.28 2.08 3k4hA1 PRO 239 HB3 -0.00 0.11 0.08 -0.04 2.02 2.17 3k4hA1 PRO 239 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 3k4hA1 PRO 239 HG3 -0.00 0.21 0.09 -0.04 2.03 2.29 3k4hA1 PRO 239 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 3k4hA1 PRO 239 HD3 0.00 0.12 0.23 -0.04 3.65 3.95 3k4hA1 LEU 240 H -0.00 0.38 0.23 -0.55 8.37 8.43 3k4hA1 LEU 240 HA -0.00 0.10 0.47 -0.75 4.35 4.16 3k4hA1 LEU 240 HB2 -0.01 0.03 0.21 -0.04 1.64 1.84 3k4hA1 LEU 240 HB3 -0.01 -0.08 -0.24 -0.04 1.64 1.27 3k4hA1 LEU 240 HG -0.01 0.09 -0.09 -0.04 1.64 1.59 3k4hA1 LEU 240 HD13 -0.00 -0.08 -0.10 -0.04 0.93 0.70 3k4hA1 LEU 240 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.79 3k4hA1 SER 241 H -0.00 0.18 0.27 -0.55 8.46 8.37 3k4hA1 SER 241 HA -0.02 0.14 0.78 -0.75 4.49 4.64 3k4hA1 SER 241 HB2 0.02 0.19 0.26 -0.04 3.95 4.38 3k4hA1 SER 241 HB3 0.01 0.07 0.13 -0.04 3.93 4.10 3k4hA1 THR 242 H -0.06 0.56 0.43 -0.55 8.28 8.66 3k4hA1 THR 242 HA -0.10 0.30 0.89 -0.75 4.39 4.73 3k4hA1 THR 242 HB -0.03 0.20 -0.64 -0.04 4.32 3.81 3k4hA1 THR 242 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.84 3k4hA1 VAL 243 H -0.26 0.26 0.46 -0.55 8.24 8.15 3k4hA1 VAL 243 HA -0.13 0.25 1.15 -0.75 4.13 4.65 3k4hA1 VAL 243 HB -0.66 -0.18 0.22 -0.04 2.12 1.46 3k4hA1 VAL 243 HG13 -0.01 -0.00 -0.35 -0.04 0.97 0.56 3k4hA1 VAL 243 HG23 -0.66 0.06 -0.09 -0.04 0.95 0.21 3k4hA1 ASP 244 H -0.02 0.82 0.42 -0.55 8.40 9.07 3k4hA1 ASP 244 HA 0.03 -0.02 0.49 -0.75 4.63 4.39 3k4hA1 ASP 244 HB2 -0.00 0.09 0.11 -0.04 2.71 2.87 3k4hA1 ASP 244 HB3 0.01 0.05 0.15 -0.04 2.70 2.88 3k4hA1 VAL 245 H 0.08 0.01 0.24 -0.55 8.24 8.03 3k4hA1 VAL 245 HA 0.17 0.17 0.59 -0.75 4.13 4.31 3k4hA1 VAL 245 HB 0.18 -0.00 0.01 -0.04 2.12 2.26 3k4hA1 VAL 245 HG13 0.18 -0.01 -0.05 -0.04 0.97 1.05 3k4hA1 VAL 245 HG23 0.21 0.01 -0.05 -0.04 0.95 1.09 3k4hA1 ASN 246 H 0.06 -0.06 0.08 -0.55 8.53 8.06 3k4hA1 ASN 246 HA 0.05 0.01 0.33 -0.75 4.76 4.40 3k4hA1 ASN 246 HB2 0.07 0.30 -0.53 -0.04 2.88 2.69 3k4hA1 ASN 246 HB3 0.07 -0.09 0.18 -0.04 2.79 2.91 3k4hA1 ASN 246 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 3k4hA1 ASN 246 HD22 0.03 0.08 -0.17 -0.04 7.74 7.65 3k4hA1 ILE 247 H 0.04 0.09 -0.01 -0.55 8.25 7.81 3k4hA1 ILE 247 HA -0.01 0.12 0.19 -0.75 4.18 3.72 3k4hA1 ILE 247 HB -0.11 -0.01 0.09 -0.04 1.89 1.81 3k4hA1 ILE 247 HG12 -0.04 0.03 0.07 -0.04 1.49 1.50 3k4hA1 ILE 247 HG13 0.08 -0.11 0.02 -0.04 1.21 1.15 3k4hA1 ILE 247 HG23 -0.76 0.05 -0.12 -0.04 0.93 0.06 3k4hA1 ILE 247 HD13 -0.01 0.02 0.07 -0.04 0.88 0.92 3k4hA1 TYR 248 H 0.11 0.06 -0.24 -0.55 8.29 7.67 3k4hA1 TYR 248 HA -0.05 0.19 0.35 -0.75 4.56 4.30 3k4hA1 TYR 248 HB2 -0.04 0.02 0.08 -0.04 3.06 3.08 3k4hA1 TYR 248 HB3 -0.03 -0.04 0.06 -0.04 2.98 2.92 3k4hA1 TYR 248 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.91 3k4hA1 TYR 248 HE2 -0.08 0.07 -0.07 -0.04 6.85 6.72 3k4hA1 GLN 249 H 0.16 0.25 -0.13 -0.55 8.47 8.20 3k4hA1 GLN 249 HA 0.07 0.04 0.39 -0.75 4.36 4.11 3k4hA1 GLN 249 HB2 0.11 -0.05 0.12 -0.04 2.15 2.30 3k4hA1 GLN 249 HB3 0.07 0.08 0.03 -0.04 2.02 2.16 3k4hA1 GLN 249 HG2 0.03 0.04 0.02 -0.04 2.40 2.45 3k4hA1 GLN 249 HG3 0.04 -0.02 0.05 -0.04 2.39 2.42 3k4hA1 GLN 249 HE21 -0.41 0.05 -0.02 -0.04 6.97 6.55 3k4hA1 GLN 249 HE22 -0.11 -0.01 0.01 -0.04 7.69 7.54 3k4hA1 LEU 250 H 0.05 0.39 -0.20 -0.55 8.37 8.06 3k4hA1 LEU 250 HA 0.06 0.02 0.35 -0.75 4.35 4.03 3k4hA1 LEU 250 HB2 0.04 0.22 0.13 -0.04 1.64 1.99 3k4hA1 LEU 250 HB3 0.11 -0.03 -0.05 -0.04 1.64 1.63 3k4hA1 LEU 250 HG 0.10 0.15 -0.13 -0.04 1.64 1.73 3k4hA1 LEU 250 HD13 0.24 -0.04 -0.06 -0.04 0.93 1.03 3k4hA1 LEU 250 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 3k4hA1 GLY 251 H -0.06 0.41 -0.24 -0.55 8.43 8.00 3k4hA1 GLY 251 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 3k4hA1 GLY 251 HA3 -0.09 0.16 0.42 -0.51 4.01 3.99 3k4hA1 TYR 252 H -0.05 0.49 -0.02 -0.55 8.29 8.16 3k4hA1 TYR 252 HA -0.12 0.21 0.15 -0.75 4.56 4.04 3k4hA1 TYR 252 HB2 -0.44 0.01 0.14 -0.04 3.06 2.72 3k4hA1 TYR 252 HB3 -0.12 -0.03 0.18 -0.04 2.98 2.97 3k4hA1 TYR 252 HD2 -0.07 0.02 -0.11 -0.04 7.15 6.94 3k4hA1 TYR 252 HE2 0.17 0.03 -0.12 -0.04 6.85 6.88 3k4hA1 GLU 253 H 0.09 0.60 -0.04 -0.55 8.60 8.70 3k4hA1 GLU 253 HA -0.09 0.01 0.41 -0.75 4.29 3.86 3k4hA1 GLU 253 HB2 0.05 0.15 0.12 -0.04 2.09 2.37 3k4hA1 GLU 253 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.95 3k4hA1 GLU 253 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3k4hA1 GLU 253 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 3k4hA1 ALA 254 H -0.04 0.48 -0.33 -0.55 8.40 7.96 3k4hA1 ALA 254 HA -0.05 0.01 0.40 -0.75 4.34 3.96 3k4hA1 ALA 254 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3k4hA1 ALA 255 H -0.14 0.58 -0.09 -0.55 8.40 8.20 3k4hA1 ALA 255 HA -0.10 -0.02 0.29 -0.75 4.34 3.75 3k4hA1 ALA 255 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 3k4hA1 LYS 256 H -0.65 0.55 -0.13 -0.55 8.42 7.63 3k4hA1 LYS 256 HA -1.21 0.03 0.42 -0.75 4.32 2.80 3k4hA1 LYS 256 HB2 -1.57 0.03 0.07 -0.04 1.87 0.35 3k4hA1 LYS 256 HB3 -0.50 0.07 0.09 -0.04 1.79 1.42 3k4hA1 LYS 256 HG2 -0.27 -0.00 -0.12 -0.04 1.46 1.02 3k4hA1 LYS 256 HG3 -0.50 -0.01 0.02 -0.04 1.46 0.93 3k4hA1 LYS 256 HD2 -0.14 -0.02 -0.05 -0.04 1.69 1.43 3k4hA1 LYS 256 HD3 -0.10 -0.01 -0.06 -0.04 1.68 1.47 3k4hA1 LYS 256 HE2 0.05 0.01 -0.03 -0.04 2.99 2.97 3k4hA1 LYS 256 HE3 0.24 0.01 -0.03 -0.04 2.99 3.17 3k4hA1 ALA 257 H -0.24 0.54 -0.26 -0.55 8.40 7.90 3k4hA1 ALA 257 HA -0.13 0.01 0.48 -0.75 4.34 3.94 3k4hA1 ALA 257 HB3 -0.10 0.02 0.06 -0.04 1.41 1.34 3k4hA1 LEU 258 H -0.14 0.42 -0.17 -0.55 8.37 7.93 3k4hA1 LEU 258 HA -0.08 0.06 0.30 -0.75 4.35 3.88 3k4hA1 LEU 258 HB2 -0.04 -0.01 -0.05 -0.04 1.64 1.51 3k4hA1 LEU 258 HB3 -0.09 0.05 0.05 -0.04 1.64 1.62 3k4hA1 LEU 258 HG -0.07 0.04 -0.39 -0.04 1.64 1.18 3k4hA1 LEU 258 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 3k4hA1 LEU 258 HD23 0.04 -0.04 -0.40 -0.04 0.89 0.45 3k4hA1 VAL 259 H -0.15 0.61 -0.08 -0.55 8.24 8.08 3k4hA1 VAL 259 HA -0.21 0.05 0.32 -0.75 4.13 3.53 3k4hA1 VAL 259 HB 0.01 0.07 0.09 -0.04 2.12 2.24 3k4hA1 VAL 259 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.78 3k4hA1 VAL 259 HG23 -0.55 0.01 -0.04 -0.04 0.95 0.32 3k4hA1 ASP 260 H -0.08 0.37 -0.36 -0.55 8.40 7.78 3k4hA1 ASP 260 HA -0.02 -0.01 0.42 -0.75 4.63 4.27 3k4hA1 ASP 260 HB2 -0.04 0.04 0.14 -0.04 2.71 2.80 3k4hA1 ASP 260 HB3 -0.07 0.14 0.17 -0.04 2.70 2.90 3k4hA1 LYS 261 H -0.08 0.49 -0.17 -0.55 8.42 8.10 3k4hA1 LYS 261 HA -0.06 -0.07 0.31 -0.75 4.32 3.74 3k4hA1 LYS 261 HB2 -0.09 0.04 0.13 -0.04 1.87 1.91 3k4hA1 LYS 261 HB3 -0.09 0.15 0.11 -0.04 1.79 1.92 3k4hA1 LYS 261 HG2 -0.11 0.02 -0.13 -0.04 1.46 1.20 3k4hA1 LYS 261 HG3 -0.09 -0.06 -0.01 -0.04 1.46 1.26 3k4hA1 LYS 261 HD2 -0.13 -0.05 0.01 -0.04 1.69 1.48 3k4hA1 LYS 261 HD3 -0.16 0.04 -0.00 -0.04 1.68 1.52 3k4hA1 LYS 261 HE2 -0.23 -0.09 0.12 -0.04 2.99 2.74 3k4hA1 LYS 261 HE3 -0.12 0.02 -0.01 -0.04 2.99 2.83 3k4hA1 VAL 262 H -0.07 0.51 -0.22 -0.55 8.24 7.91 3k4hA1 VAL 262 HA -0.08 0.09 0.61 -0.75 4.13 4.00 3k4hA1 VAL 262 HB -0.05 -0.05 0.15 -0.04 2.12 2.13 3k4hA1 VAL 262 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 3k4hA1 VAL 262 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 3k4hA1 GLU 263 H -0.00 0.77 0.13 -0.55 8.60 8.95 3k4hA1 GLU 263 HA 0.02 0.15 0.98 -0.75 4.29 4.68 3k4hA1 GLU 263 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 3k4hA1 GLU 263 HB3 0.03 -0.08 0.03 -0.04 1.99 1.94 3k4hA1 GLU 263 HG2 0.10 0.00 0.02 -0.04 2.34 2.42 3k4hA1 GLU 263 HG3 0.10 0.03 0.08 -0.04 2.34 2.51 3k4hA1 ASN 264 H -0.02 0.68 0.06 -0.55 8.53 8.71 3k4hA1 ASN 264 HA -0.01 0.09 0.83 -0.75 4.76 4.92 3k4hA1 ASN 264 HB2 -0.02 0.09 0.11 -0.04 2.88 3.02 3k4hA1 ASN 264 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 3k4hA1 ASN 264 HD21 -0.00 -0.06 0.02 -0.04 7.03 6.94 3k4hA1 ASN 264 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.70 3k4hA1 ALA 265 H -0.03 0.28 -0.14 -0.55 8.40 7.96 3k4hA1 ALA 265 HA -0.04 0.18 0.25 -0.75 4.34 3.97 3k4hA1 ALA 265 HB3 -0.02 0.07 -0.21 -0.04 1.41 1.21 3k4hA1 GLU 266 H -0.03 0.26 -0.79 -0.55 8.60 7.49 3k4hA1 GLU 266 HA -0.02 0.12 0.85 -0.75 4.29 4.48 3k4hA1 GLU 266 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3k4hA1 GLU 266 HB3 -0.02 -0.07 0.03 -0.04 1.99 1.89 3k4hA1 GLU 266 HG2 -0.02 0.16 -0.11 -0.04 2.34 2.32 3k4hA1 GLU 266 HG3 -0.02 0.09 -0.03 -0.04 2.34 2.34 3k4hA1 SER 267 H -0.03 0.23 0.10 -0.55 8.46 8.22 3k4hA1 SER 267 HA -0.03 0.14 0.87 -0.75 4.49 4.71 3k4hA1 SER 267 HB2 -0.05 0.04 -0.20 -0.04 3.95 3.69 3k4hA1 SER 267 HB3 -0.06 0.05 -0.04 -0.04 3.93 3.84 3k4hA1 THR 268 H -0.04 0.20 0.17 -0.55 8.28 8.06 3k4hA1 THR 268 HA -0.03 0.19 0.97 -0.75 4.39 4.77 3k4hA1 THR 268 HB -0.04 0.00 -0.12 -0.04 4.32 4.13 3k4hA1 THR 268 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 3k4hA1 ALA 269 H -0.04 0.19 0.13 -0.55 8.40 8.14 3k4hA1 ALA 269 HA -0.07 0.05 0.74 -0.75 4.34 4.30 3k4hA1 ALA 269 HB3 -0.04 0.13 -0.19 -0.04 1.41 1.27 3k4hA1 LYS 270 H -0.09 0.18 0.20 -0.55 8.42 8.16 3k4hA1 LYS 270 HA -0.09 0.13 0.79 -0.75 4.32 4.40 3k4hA1 LYS 270 HB2 -0.10 0.00 0.05 -0.04 1.87 1.79 3k4hA1 LYS 270 HB3 -0.07 0.01 -0.08 -0.04 1.79 1.61 3k4hA1 LYS 270 HG2 -0.08 0.07 0.05 -0.04 1.46 1.46 3k4hA1 LYS 270 HG3 -0.11 -0.03 -0.20 -0.04 1.46 1.07 3k4hA1 LYS 270 HD2 -0.07 -0.03 -0.09 -0.04 1.69 1.45 3k4hA1 LYS 270 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 3k4hA1 LYS 270 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 3k4hA1 LYS 270 HE3 -0.07 0.11 0.02 -0.04 2.99 3.01 3k4hA1 CYS 271 H -0.17 0.18 0.19 -0.55 8.50 8.16 3k4hA1 CYS 271 HA -0.63 0.27 0.96 -0.75 4.58 4.43 3k4hA1 CYS 271 HB2 -0.92 0.07 0.01 -0.04 2.97 2.09 3k4hA1 CYS 271 HB3 -0.24 -0.03 0.08 -0.04 2.97 2.74 3k4hA1 ILE 272 H -0.25 0.57 0.34 -0.55 8.25 8.36 3k4hA1 ILE 272 HA -0.07 0.16 0.98 -0.75 4.18 4.50 3k4hA1 ILE 272 HB -0.05 -0.03 0.15 -0.04 1.89 1.91 3k4hA1 ILE 272 HG12 -0.08 0.06 -0.20 -0.04 1.49 1.23 3k4hA1 ILE 272 HG13 -0.11 0.02 -0.27 -0.04 1.21 0.80 3k4hA1 ILE 272 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k4hA1 ILE 272 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.70 3k4hA1 ILE 273 H -0.01 0.22 0.11 -0.55 8.25 8.02 3k4hA1 ILE 273 HA 0.06 0.32 0.94 -0.75 4.18 4.73 3k4hA1 ILE 273 HB 0.03 0.02 0.10 -0.04 1.89 2.00 3k4hA1 ILE 273 HG12 0.00 0.04 -0.22 -0.04 1.49 1.27 3k4hA1 ILE 273 HG13 0.05 -0.02 -0.13 -0.04 1.21 1.07 3k4hA1 ILE 273 HG23 0.09 -0.03 -0.23 -0.04 0.93 0.72 3k4hA1 ILE 273 HD13 0.09 0.01 -0.39 -0.04 0.88 0.55 3k4hA1 ILE 274 H 0.08 0.51 0.34 -0.55 8.25 8.62 3k4hA1 ILE 274 HA 0.04 0.15 0.63 -0.75 4.18 4.25 3k4hA1 ILE 274 HB 0.08 -0.01 0.04 -0.04 1.89 1.96 3k4hA1 ILE 274 HG12 0.05 -0.10 -0.34 -0.04 1.49 1.07 3k4hA1 ILE 274 HG13 0.04 0.03 -0.08 -0.04 1.21 1.16 3k4hA1 ILE 274 HG23 0.07 0.00 -0.19 -0.04 0.93 0.77 3k4hA1 ILE 274 HD13 0.03 -0.01 -0.25 -0.04 0.88 0.62 3k4hA1 PRO 275 HA 0.04 -0.03 0.40 -0.51 4.44 4.34 3k4hA1 PRO 275 HB2 -0.02 -0.00 -0.07 -0.04 2.28 2.15 3k4hA1 PRO 275 HB3 -0.06 0.06 0.08 -0.04 2.02 2.07 3k4hA1 PRO 275 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 3k4hA1 PRO 275 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 3k4hA1 PRO 275 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 3k4hA1 PRO 275 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 3k4hA1 HIS 276 H -0.16 0.10 0.21 -0.55 8.41 8.01 3k4hA1 HIS 276 HA 0.04 0.20 0.87 -0.75 4.63 4.98 3k4hA1 HIS 276 HB2 0.06 0.03 0.06 -0.04 3.26 3.37 3k4hA1 HIS 276 HB3 0.09 -0.05 0.02 -0.04 3.20 3.22 3k4hA1 HIS 276 HD2 0.01 -0.02 -0.25 -0.04 6.97 6.66 3k4hA1 HIS 276 HE1 0.06 0.01 -0.06 -0.04 7.75 7.72 3k4hA1 LYS 277 H 0.09 0.66 0.28 -0.55 8.42 8.91 3k4hA1 LYS 277 HA -0.07 0.13 0.70 -0.75 4.32 4.33 3k4hA1 LYS 277 HB2 -0.03 -0.01 -0.23 -0.04 1.87 1.56 3k4hA1 LYS 277 HB3 -0.02 -0.09 0.00 -0.04 1.79 1.64 3k4hA1 LYS 277 HG2 -0.06 0.05 0.02 -0.04 1.46 1.43 3k4hA1 LYS 277 HG3 -0.06 0.04 -0.00 -0.04 1.46 1.40 3k4hA1 LYS 277 HD2 -0.03 -0.05 -0.07 -0.04 1.69 1.50 3k4hA1 LYS 277 HD3 -0.04 -0.00 -0.14 -0.04 1.68 1.45 3k4hA1 LYS 277 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 3k4hA1 LYS 277 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 3k4hA1 LEU 278 H -0.02 0.20 0.10 -0.55 8.37 8.10 3k4hA1 LEU 278 HA -0.09 0.06 0.77 -0.75 4.35 4.34 3k4hA1 LEU 278 HB2 -0.05 -0.02 0.03 -0.04 1.64 1.56 3k4hA1 LEU 278 HB3 -0.10 0.02 0.15 -0.04 1.64 1.68 3k4hA1 LEU 278 HG -0.25 -0.01 -0.35 -0.04 1.64 0.99 3k4hA1 LEU 278 HD13 -0.12 0.02 -0.17 -0.04 0.93 0.61 3k4hA1 LEU 278 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.52 3k4hA1 LEU 279 H -0.08 0.57 0.42 -0.55 8.37 8.73 3k4hA1 LEU 279 HA -0.07 0.18 0.90 -0.75 4.35 4.60 3k4hA1 LEU 279 HB2 -0.05 -0.07 0.28 -0.04 1.64 1.75 3k4hA1 LEU 279 HB3 -0.04 0.07 -0.06 -0.04 1.64 1.57 3k4hA1 LEU 279 HG -0.04 -0.02 0.09 -0.04 1.64 1.63 3k4hA1 LEU 279 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 3k4hA1 LEU 279 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.71 3k4hA1 LYS 280 H -0.10 0.24 0.11 -0.55 8.42 8.12 3k4hA1 LYS 280 HA -0.05 -0.01 0.69 -0.75 4.32 4.21 3k4hA1 LYS 280 HB2 -0.04 0.08 0.12 -0.04 1.87 1.99 3k4hA1 LYS 280 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 3k4hA1 LYS 280 HG2 -0.26 -0.08 -0.16 -0.04 1.46 0.92 3k4hA1 LYS 280 HG3 -0.15 0.01 0.11 -0.04 1.46 1.39 3k4hA1 LYS 280 HD2 -0.24 0.04 -0.02 -0.04 1.69 1.44 3k4hA1 LYS 280 HD3 -1.09 0.01 -0.07 -0.04 1.68 0.48 3k4hA1 LYS 280 HE2 -0.42 -0.03 -0.05 -0.04 2.99 2.45 3k4hA1 LYS 280 HE3 -0.22 -0.00 0.01 -0.04 2.99 2.74 3k4hA1 ARG 281 H -0.00 0.01 0.08 -0.55 8.46 8.01 3k4hA1 ARG 281 HA -0.00 0.22 0.88 -0.75 4.34 4.69 3k4hA1 ARG 281 HB2 -0.00 -0.03 -0.26 -0.04 1.90 1.56 3k4hA1 ARG 281 HB3 -0.00 0.06 -0.04 -0.04 1.80 1.78 3k4hA1 ARG 281 HG2 -0.02 -0.06 -0.44 -0.04 1.67 1.11 3k4hA1 ARG 281 HG3 -0.02 0.14 -0.24 -0.04 1.67 1.51 3k4hA1 ARG 281 HD2 -0.01 0.04 -0.14 -0.04 3.22 3.07 3k4hA1 ARG 281 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.01 3k4hA1 GLN 282 H 0.01 0.48 0.07 -0.55 8.47 8.48 3k4hA1 GLN 282 HA 0.03 0.25 1.10 -0.75 4.36 4.99 3k4hA1 GLN 282 HB2 0.01 0.06 0.08 -0.04 2.15 2.26 3k4hA1 GLN 282 HB3 0.02 0.01 0.19 -0.04 2.02 2.20 3k4hA1 GLN 282 HG2 0.02 0.01 0.01 -0.04 2.40 2.39 3k4hA1 GLN 282 HG3 0.01 0.04 -0.71 -0.04 2.39 1.70 3k4hA1 GLN 282 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 3k4hA1 GLN 282 HE22 0.00 -0.04 -0.15 -0.04 7.69 7.46 3k4hA1 THR 283 H 0.02 -0.05 0.03 -0.55 8.28 7.73 3k4hA1 THR 283 HA 0.01 0.31 0.86 -0.75 4.39 4.82 3k4hA1 THR 283 HB -0.01 -0.08 0.35 -0.04 4.32 4.54 3k4hA1 THR 283 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.05 3k4hA1 CYS 284 H 0.05 0.15 -0.27 -0.55 8.50 7.88 3k4hA1 CYS 284 HA 0.01 0.18 1.01 -0.75 4.58 5.02 3k4hA1 CYS 284 HB2 0.15 -0.08 -0.02 -0.04 2.97 2.97 3k4hA1 CYS 284 HB3 0.00 0.08 -0.10 -0.04 2.97 2.91 3k4hA1 GLU 285 H 0.07 0.28 0.14 -0.55 8.60 8.54 3k4hA1 GLU 285 HA 0.06 0.09 0.83 -0.75 4.29 4.52 3k4hA1 GLU 285 HB2 0.06 0.01 -0.30 -0.04 2.09 1.82 3k4hA1 GLU 285 HB3 0.08 0.23 -0.13 -0.04 1.99 2.13 3k4hA1 GLU 285 HG2 0.05 -0.10 0.09 -0.04 2.34 2.34 3k4hA1 GLU 285 HG3 0.05 0.00 0.02 -0.04 2.34 2.37 3k4hA1 GLY 286 H 0.05 0.05 0.14 -0.55 8.43 8.12 3k4hA1 GLY 286 HA2 -0.06 0.10 0.56 -0.51 4.01 4.10 3k4hA1 GLY 286 HA3 0.07 -0.07 0.39 -0.51 4.01 3.89 3k4hA1 HIS 287 H -0.47 0.82 0.34 -0.55 8.41 8.55 3k4hA1 HIS 287 HA -0.21 0.26 0.99 -0.75 4.63 4.92 3k4hA1 HIS 287 HB2 -1.08 -0.01 -0.12 -0.04 3.26 2.02 3k4hA1 HIS 287 HB3 -0.54 0.03 -0.19 -0.04 3.20 2.46 3k4hA1 HIS 287 HD2 -0.16 0.07 0.08 -0.04 6.97 6.91 3k4hA1 HIS 287 HE1 -0.00 0.07 0.06 -0.04 7.75 7.83 3k4hA1 HIS 288 H 0.13 0.04 -0.07 -0.55 8.41 7.96 3k4hA1 HIS 288 HA -0.11 0.38 1.00 -0.75 4.63 5.15 3k4hA1 HIS 288 HB2 -0.04 -0.04 0.07 -0.04 3.26 3.21 3k4hA1 HIS 288 HB3 -0.03 0.07 0.01 -0.04 3.20 3.20 3k4hA1 HIS 288 HD2 -0.01 0.03 -0.10 -0.04 6.97 6.84 3k4hA1 HIS 288 HE1 -0.01 -0.06 0.07 -0.04 7.75 7.71