============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 18 1.000 61.429 1.445 65.410 -99.200 -91.000 PHE 22 1.000 66.879 2.657 76.480 -99.200 -91.000 PHE 23 1.000 64.722 3.433 72.047 -99.200 -91.000 PHE 33 1.000 53.595 -4.006 86.469 -99.200 -91.000 HIS 35 0.900 51.764 -12.281 81.761 -99.200 -91.000 TYR 39 0.840 46.685 -1.981 82.378 -99.200 -91.000 TYR 42 0.840 47.767 2.587 69.611 -99.200 -91.000 PHE 52 1.000 51.430 17.319 69.685 -99.200 -91.000 TYR 70 0.840 61.212 9.477 71.299 -99.200 -91.000 TYR 80 0.840 47.297 16.471 73.583 -99.200 -91.000 HIS 82 0.900 50.990 19.953 83.270 -99.200 -91.000 PHE 86 1.000 46.135 9.510 78.422 -99.200 -91.000 PHE 88 1.000 53.746 12.570 81.295 -99.200 -91.000 TYR 95 0.840 67.228 21.258 81.781 -99.200 -91.000 TYR 103 0.840 63.082 11.410 86.468 -99.200 -91.000 TYR 109 0.840 77.642 13.346 89.071 -99.200 -91.000 TYR 118 0.840 88.061 -0.553 86.457 -99.200 -91.000 HIS 124 0.900 94.346 3.775 81.537 -99.200 -91.000 PHE 129 1.000 81.299 11.816 77.264 -99.200 -91.000 TYR 160 0.840 92.387 13.280 76.035 -99.200 -91.000 HIS 163 0.900 79.420 15.557 73.210 -99.200 -91.000 PHE 164 1.000 81.951 11.635 67.184 -99.200 -91.000 PHE 166 1.000 73.170 7.958 71.755 -99.200 -91.000 PHE 206 1.000 96.887 2.296 68.296 -99.200 -91.000 PHE 217 1.000 77.663 4.455 81.395 -99.200 -91.000 TYR 238 0.840 62.833 -7.667 82.396 -99.200 -91.000 TYR 242 0.840 58.433 -5.798 86.437 -99.200 -91.000 HIS 266 0.900 75.355 2.416 88.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k4hB1 ASN 5 HA -0.01 -0.02 0.15 -0.75 4.76 4.11 3k4hB1 ASN 5 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 3k4hB1 ASN 5 HB3 -0.01 -0.32 0.21 -0.04 2.79 2.63 3k4hB1 ASN 5 HD21 -0.01 0.00 0.02 -0.04 7.03 7.01 3k4hB1 ASN 5 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 3k4hB1 GLN 6 H -0.01 0.03 0.08 -0.55 8.47 8.02 3k4hB1 GLN 6 HA -0.01 -0.03 0.35 -0.75 4.36 3.92 3k4hB1 GLN 6 HB2 -0.01 0.05 -0.51 -0.04 2.15 1.63 3k4hB1 GLN 6 HB3 -0.01 0.04 0.20 -0.04 2.02 2.21 3k4hB1 GLN 6 HG2 -0.01 -0.01 0.05 -0.04 2.40 2.39 3k4hB1 GLN 6 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 3k4hB1 GLN 6 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3k4hB1 GLN 6 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 3k4hB1 THR 7 H -0.02 0.07 -0.01 -0.55 8.28 7.76 3k4hB1 THR 7 HA -0.04 0.26 1.23 -0.75 4.39 5.09 3k4hB1 THR 7 HB -0.05 0.10 -0.06 -0.04 4.32 4.27 3k4hB1 THR 7 HG23 -0.04 -0.02 0.03 -0.04 1.22 1.14 3k4hB1 THR 8 H -0.04 0.12 0.15 -0.55 8.28 7.96 3k4hB1 THR 8 HA -0.03 0.24 1.17 -0.75 4.39 5.01 3k4hB1 THR 8 HB -0.01 0.03 0.15 -0.04 4.32 4.44 3k4hB1 THR 8 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 3k4hB1 LYS 9 H -0.09 0.04 0.17 -0.55 8.42 7.99 3k4hB1 LYS 9 HA -0.19 -0.01 0.44 -0.75 4.32 3.81 3k4hB1 LYS 9 HB2 -0.25 0.02 -0.22 -0.04 1.87 1.38 3k4hB1 LYS 9 HB3 -0.53 0.12 0.32 -0.04 1.79 1.66 3k4hB1 LYS 9 HG2 -1.25 -0.02 0.02 -0.04 1.46 0.18 3k4hB1 LYS 9 HG3 -0.32 -0.09 0.06 -0.04 1.46 1.07 3k4hB1 LYS 9 HD2 -0.23 -0.08 -0.02 -0.04 1.69 1.32 3k4hB1 LYS 9 HD3 -0.40 0.18 0.01 -0.04 1.68 1.42 3k4hB1 LYS 9 HE2 -0.51 -0.07 -0.00 -0.04 2.99 2.37 3k4hB1 LYS 9 HE3 -0.16 -0.07 0.02 -0.04 2.99 2.74 3k4hB1 THR 10 H 0.06 0.20 0.11 -0.55 8.28 8.10 3k4hB1 THR 10 HA 0.19 0.24 1.25 -0.75 4.39 5.32 3k4hB1 THR 10 HB 0.12 -0.00 -0.12 -0.04 4.32 4.27 3k4hB1 THR 10 HG23 0.04 0.03 -0.31 -0.04 1.22 0.93 3k4hB1 LEU 11 H 0.18 0.67 0.31 -0.55 8.37 8.99 3k4hB1 LEU 11 HA 0.12 0.15 1.03 -0.75 4.35 4.90 3k4hB1 LEU 11 HB2 0.09 -0.04 -0.00 -0.04 1.64 1.64 3k4hB1 LEU 11 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.58 3k4hB1 LEU 11 HG 0.10 0.05 -0.07 -0.04 1.64 1.68 3k4hB1 LEU 11 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3k4hB1 LEU 11 HD23 -0.12 0.01 -0.23 -0.04 0.89 0.51 3k4hB1 GLY 12 H 0.11 0.63 0.40 -0.55 8.43 9.03 3k4hB1 GLY 12 HA2 0.19 0.27 0.96 -0.51 4.01 4.92 3k4hB1 GLY 12 HA3 0.10 0.02 0.32 -0.51 4.01 3.95 3k4hB1 LEU 13 H 0.14 0.84 0.37 -0.55 8.37 9.17 3k4hB1 LEU 13 HA 0.05 0.13 1.04 -0.75 4.35 4.81 3k4hB1 LEU 13 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 3k4hB1 LEU 13 HB3 0.03 -0.06 0.03 -0.04 1.64 1.59 3k4hB1 LEU 13 HG 0.08 0.08 -0.04 -0.04 1.64 1.72 3k4hB1 LEU 13 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 3k4hB1 LEU 13 HD23 0.05 0.00 -0.26 -0.04 0.89 0.63 3k4hB1 VAL 14 H -0.01 0.64 0.33 -0.55 8.24 8.66 3k4hB1 VAL 14 HA -0.01 0.24 0.67 -0.75 4.13 4.28 3k4hB1 VAL 14 HB -0.14 -0.06 0.28 -0.04 2.12 2.17 3k4hB1 VAL 14 HG13 -0.15 -0.03 0.03 -0.04 0.97 0.78 3k4hB1 VAL 14 HG23 -0.03 0.03 -0.05 -0.04 0.95 0.86 3k4hB1 PRO 16 HA 0.27 -0.13 0.11 -0.51 4.44 4.18 3k4hB1 PRO 16 HB2 -0.17 -0.03 -0.05 -0.04 2.28 1.99 3k4hB1 PRO 16 HB3 -0.28 -0.10 0.05 -0.04 2.02 1.65 3k4hB1 PRO 16 HG2 -0.83 0.07 -0.07 -0.04 2.03 1.15 3k4hB1 PRO 16 HG3 -1.41 -0.04 -0.10 -0.04 2.03 0.44 3k4hB1 PRO 16 HD2 -0.44 0.07 -0.30 -0.04 3.68 2.97 3k4hB1 PRO 16 HD3 -0.09 -0.03 0.24 -0.04 3.65 3.73 3k4hB1 SER 17 H -0.02 -0.03 0.09 -0.55 8.46 7.95 3k4hB1 SER 17 HA 0.10 0.34 0.59 -0.75 4.49 4.77 3k4hB1 SER 17 HB2 0.00 0.06 0.19 -0.04 3.95 4.17 3k4hB1 SER 17 HB3 0.02 -0.20 0.14 -0.04 3.93 3.85 3k4hB1 SER 18 H 0.05 0.24 0.24 -0.55 8.46 8.44 3k4hB1 SER 18 HA -0.61 0.16 0.50 -0.75 4.49 3.79 3k4hB1 SER 18 HB2 -0.18 -0.03 -0.02 -0.04 3.95 3.68 3k4hB1 SER 18 HB3 -0.41 0.07 0.12 -0.04 3.93 3.66 3k4hB1 ALA 19 H -0.03 -0.01 -0.10 -0.55 8.40 7.72 3k4hB1 ALA 19 HA -0.05 0.25 0.70 -0.75 4.34 4.49 3k4hB1 ALA 19 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 3k4hB1 SER 20 H 0.04 0.19 -0.52 -0.55 8.46 7.63 3k4hB1 SER 20 HA 0.02 0.09 0.60 -0.75 4.49 4.45 3k4hB1 SER 20 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 3k4hB1 SER 20 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 3k4hB1 LYS 21 H 0.04 0.13 0.18 -0.55 8.42 8.22 3k4hB1 LYS 21 HA 0.07 0.18 0.51 -0.75 4.32 4.33 3k4hB1 LYS 21 HB2 0.12 0.05 0.01 -0.04 1.87 2.00 3k4hB1 LYS 21 HB3 0.08 0.02 0.13 -0.04 1.79 1.98 3k4hB1 LYS 21 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 3k4hB1 LYS 21 HG3 0.04 0.01 0.13 -0.04 1.46 1.60 3k4hB1 LYS 21 HD2 0.07 -0.06 0.09 -0.04 1.69 1.75 3k4hB1 LYS 21 HD3 0.04 0.04 0.07 -0.04 1.68 1.79 3k4hB1 LYS 21 HE2 0.01 -0.10 0.13 -0.04 2.99 2.99 3k4hB1 LYS 21 HE3 0.01 -0.00 0.07 -0.04 2.99 3.02 3k4hB1 ALA 22 H 0.07 -0.01 -0.17 -0.55 8.40 7.75 3k4hB1 ALA 22 HA 0.20 0.07 0.46 -0.75 4.34 4.32 3k4hB1 ALA 22 HB3 0.08 0.01 0.06 -0.04 1.41 1.51 3k4hB1 PHE 23 H 0.12 0.14 -0.24 -0.55 8.34 7.82 3k4hB1 PHE 23 HA -0.20 0.04 0.32 -0.75 4.62 4.03 3k4hB1 PHE 23 HB2 -0.06 0.14 0.08 -0.04 3.15 3.27 3k4hB1 PHE 23 HB3 -0.02 0.07 -0.04 -0.04 3.06 3.03 3k4hB1 PHE 23 HD2 -0.03 0.09 -0.36 -0.04 7.28 6.94 3k4hB1 PHE 23 HE2 -0.01 0.04 -0.02 -0.04 7.38 7.35 3k4hB1 PHE 23 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 3k4hB1 GLN 24 H 0.20 0.13 -0.54 -0.55 8.47 7.71 3k4hB1 GLN 24 HA 0.20 0.14 0.47 -0.75 4.36 4.41 3k4hB1 GLN 24 HB2 0.11 0.07 0.04 -0.04 2.15 2.33 3k4hB1 GLN 24 HB3 0.10 -0.06 0.10 -0.04 2.02 2.11 3k4hB1 GLN 24 HG2 0.09 0.02 -0.02 -0.04 2.40 2.44 3k4hB1 GLN 24 HG3 0.12 0.01 -0.08 -0.04 2.39 2.40 3k4hB1 GLN 24 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 3k4hB1 GLN 24 HE22 0.02 0.16 -0.02 -0.04 7.69 7.81 3k4hB1 ASN 25 H 0.23 0.34 -0.27 -0.55 8.53 8.29 3k4hB1 ASN 25 HA 0.12 0.06 0.71 -0.75 4.76 4.90 3k4hB1 ASN 25 HB2 0.14 0.08 0.20 -0.04 2.88 3.26 3k4hB1 ASN 25 HB3 0.33 0.17 0.26 -0.04 2.79 3.51 3k4hB1 ASN 25 HD21 -0.12 -0.15 0.08 -0.04 7.03 6.80 3k4hB1 ASN 25 HD22 -0.01 0.13 0.10 -0.04 7.74 7.92 3k4hB1 PRO 26 HA 0.09 0.18 0.31 -0.51 4.44 4.51 3k4hB1 PRO 26 HB2 0.05 -0.05 -0.00 -0.04 2.28 2.24 3k4hB1 PRO 26 HB3 0.05 0.11 0.13 -0.04 2.02 2.27 3k4hB1 PRO 26 HG2 0.05 -0.12 0.10 -0.04 2.03 2.02 3k4hB1 PRO 26 HG3 0.06 0.16 0.13 -0.04 2.03 2.34 3k4hB1 PRO 26 HD2 0.06 -0.07 0.23 -0.04 3.68 3.86 3k4hB1 PRO 26 HD3 0.08 0.26 0.35 -0.04 3.65 4.30 3k4hB1 PHE 27 H 0.14 0.03 -0.47 -0.55 8.34 7.49 3k4hB1 PHE 27 HA -0.13 0.01 0.40 -0.75 4.62 4.14 3k4hB1 PHE 27 HB2 -0.24 -0.07 0.10 -0.04 3.15 2.89 3k4hB1 PHE 27 HB3 -0.46 0.04 0.08 -0.04 3.06 2.69 3k4hB1 PHE 27 HD2 -1.17 -0.00 -0.07 -0.04 7.28 6.00 3k4hB1 PHE 27 HE2 -0.30 0.07 0.00 -0.04 7.38 7.11 3k4hB1 PHE 27 HZ -0.13 0.05 -0.00 -0.04 7.32 7.19 3k4hB1 PHE 28 H 0.16 0.37 -0.12 -0.55 8.34 8.20 3k4hB1 PHE 28 HA -0.11 -0.02 0.42 -0.75 4.62 4.15 3k4hB1 PHE 28 HB2 -0.02 0.25 0.11 -0.04 3.15 3.45 3k4hB1 PHE 28 HB3 -0.07 0.01 -0.01 -0.04 3.06 2.94 3k4hB1 PHE 28 HD2 0.11 0.16 0.03 -0.04 7.28 7.53 3k4hB1 PHE 28 HE2 0.15 -0.02 -0.07 -0.04 7.38 7.40 3k4hB1 PHE 28 HZ 0.09 -0.09 -0.04 -0.04 7.32 7.23 3k4hB1 PRO 29 HA 0.05 0.07 0.49 -0.51 4.44 4.54 3k4hB1 PRO 29 HB2 0.04 0.03 0.07 -0.04 2.28 2.37 3k4hB1 PRO 29 HB3 0.05 0.03 0.07 -0.04 2.02 2.14 3k4hB1 PRO 29 HG2 0.09 0.01 0.03 -0.04 2.03 2.12 3k4hB1 PRO 29 HG3 0.10 0.07 0.05 -0.04 2.03 2.22 3k4hB1 PRO 29 HD2 0.14 0.03 -0.03 -0.04 3.68 3.78 3k4hB1 PRO 29 HD3 0.19 0.24 0.07 -0.04 3.65 4.11 3k4hB1 GLU 30 H -0.06 0.44 -0.34 -0.55 8.60 8.09 3k4hB1 GLU 30 HA 0.01 0.02 0.28 -0.75 4.29 3.84 3k4hB1 GLU 30 HB2 -0.04 0.10 0.12 -0.04 2.09 2.24 3k4hB1 GLU 30 HB3 -0.17 0.09 0.11 -0.04 1.99 1.98 3k4hB1 GLU 30 HG2 -0.02 -0.12 0.03 -0.04 2.34 2.18 3k4hB1 GLU 30 HG3 0.03 -0.10 -0.02 -0.04 2.34 2.21 3k4hB1 VAL 31 H -0.33 0.52 -0.04 -0.55 8.24 7.85 3k4hB1 VAL 31 HA -0.23 0.04 0.55 -0.75 4.13 3.74 3k4hB1 VAL 31 HB -0.96 -0.01 0.10 -0.04 2.12 1.22 3k4hB1 VAL 31 HG13 -0.19 0.02 0.05 -0.04 0.97 0.81 3k4hB1 VAL 31 HG23 -0.18 -0.02 0.05 -0.04 0.95 0.76 3k4hB1 ILE 32 H -0.05 0.67 -0.08 -0.55 8.25 8.24 3k4hB1 ILE 32 HA -0.01 0.00 0.39 -0.75 4.18 3.81 3k4hB1 ILE 32 HB 0.02 0.13 0.09 -0.04 1.89 2.09 3k4hB1 ILE 32 HG12 0.03 0.18 0.10 -0.04 1.49 1.76 3k4hB1 ILE 32 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.09 3k4hB1 ILE 32 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 3k4hB1 ILE 32 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 3k4hB1 ARG 33 H 0.00 0.51 -0.19 -0.55 8.46 8.23 3k4hB1 ARG 33 HA 0.07 0.04 0.41 -0.75 4.34 4.10 3k4hB1 ARG 33 HB2 0.12 0.15 0.22 -0.04 1.90 2.35 3k4hB1 ARG 33 HB3 0.32 -0.05 -0.01 -0.04 1.80 2.01 3k4hB1 ARG 33 HG2 0.09 -0.01 0.04 -0.04 1.67 1.75 3k4hB1 ARG 33 HG3 0.06 0.11 -0.00 -0.04 1.67 1.80 3k4hB1 ARG 33 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 3k4hB1 ARG 33 HD3 0.08 -0.06 -0.00 -0.04 3.22 3.20 3k4hB1 GLY 34 H -0.12 0.40 -0.09 -0.55 8.43 8.07 3k4hB1 GLY 34 HA2 -0.89 -0.03 0.34 -0.51 4.01 2.92 3k4hB1 GLY 34 HA3 -0.40 0.18 0.42 -0.51 4.01 3.70 3k4hB1 ILE 35 H -0.08 0.45 -0.19 -0.55 8.25 7.88 3k4hB1 ILE 35 HA -0.06 0.06 0.18 -0.75 4.18 3.60 3k4hB1 ILE 35 HB -0.01 0.06 0.14 -0.04 1.89 2.03 3k4hB1 ILE 35 HG12 -0.05 0.06 0.04 -0.04 1.49 1.49 3k4hB1 ILE 35 HG13 -0.07 0.10 0.10 -0.04 1.21 1.30 3k4hB1 ILE 35 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 3k4hB1 ILE 35 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3k4hB1 SER 36 H 0.01 0.70 -0.14 -0.55 8.46 8.48 3k4hB1 SER 36 HA 0.06 0.05 0.36 -0.75 4.49 4.19 3k4hB1 SER 36 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 3k4hB1 SER 36 HB3 0.04 -0.03 0.08 -0.04 3.93 3.98 3k4hB1 SER 37 H 0.06 0.64 -0.03 -0.55 8.46 8.58 3k4hB1 SER 37 HA 0.13 -0.00 0.41 -0.75 4.49 4.27 3k4hB1 SER 37 HB2 0.25 -0.02 0.09 -0.04 3.95 4.23 3k4hB1 SER 37 HB3 0.09 0.08 0.17 -0.04 3.93 4.23 3k4hB1 PHE 38 H 0.02 0.56 -0.09 -0.55 8.34 8.28 3k4hB1 PHE 38 HA -0.20 0.08 0.76 -0.75 4.62 4.49 3k4hB1 PHE 38 HB2 -1.84 -0.06 0.12 -0.04 3.15 1.32 3k4hB1 PHE 38 HB3 -0.51 0.06 0.12 -0.04 3.06 2.70 3k4hB1 PHE 38 HD2 -0.50 0.01 -0.23 -0.04 7.28 6.52 3k4hB1 PHE 38 HE2 -0.14 0.03 -0.11 -0.04 7.38 7.12 3k4hB1 PHE 38 HZ -0.10 0.05 -0.06 -0.04 7.32 7.17 3k4hB1 ALA 39 H 0.07 0.61 -0.01 -0.55 8.40 8.53 3k4hB1 ALA 39 HA 0.04 -0.05 0.37 -0.75 4.34 3.95 3k4hB1 ALA 39 HB3 0.09 0.06 0.11 -0.04 1.41 1.63 3k4hB1 HIS 40 H 0.08 0.41 -0.56 -0.55 8.41 7.80 3k4hB1 HIS 40 HA -0.02 0.04 0.36 -0.75 4.63 4.25 3k4hB1 HIS 40 HB2 0.01 -0.04 0.05 -0.04 3.26 3.24 3k4hB1 HIS 40 HB3 -0.01 0.19 0.10 -0.04 3.20 3.44 3k4hB1 HIS 40 HD2 0.01 0.04 -0.06 -0.04 6.97 6.92 3k4hB1 HIS 40 HE1 -0.00 -0.03 -0.02 -0.04 7.75 7.65 3k4hB1 VAL 41 H -0.29 0.49 -0.18 -0.55 8.24 7.71 3k4hB1 VAL 41 HA -0.38 0.00 0.44 -0.75 4.13 3.44 3k4hB1 VAL 41 HB -0.82 0.22 0.19 -0.04 2.12 1.67 3k4hB1 VAL 41 HG13 -0.25 -0.02 -0.10 -0.04 0.97 0.55 3k4hB1 VAL 41 HG23 -0.07 -0.00 0.10 -0.04 0.95 0.94 3k4hB1 GLU 42 H -0.28 0.28 -0.24 -0.55 8.60 7.80 3k4hB1 GLU 42 HA -0.09 0.19 0.88 -0.75 4.29 4.51 3k4hB1 GLU 42 HB2 0.14 0.01 0.02 -0.04 2.09 2.21 3k4hB1 GLU 42 HB3 0.25 0.00 0.11 -0.04 1.99 2.31 3k4hB1 GLU 42 HG2 -0.40 -0.05 -0.17 -0.04 2.34 1.68 3k4hB1 GLU 42 HG3 0.04 -0.02 -0.06 -0.04 2.34 2.26 3k4hB1 GLY 43 H -0.11 0.22 -0.36 -0.55 8.43 7.63 3k4hB1 GLY 43 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.72 3k4hB1 GLY 43 HA3 -0.09 0.00 0.40 -0.51 4.01 3.81 3k4hB1 TYR 44 H 0.20 0.48 -0.01 -0.55 8.29 8.42 3k4hB1 TYR 44 HA 0.00 0.50 1.00 -0.75 4.56 5.31 3k4hB1 TYR 44 HB2 0.01 -0.09 0.12 -0.04 3.06 3.06 3k4hB1 TYR 44 HB3 0.03 -0.05 0.02 -0.04 2.98 2.94 3k4hB1 TYR 44 HD2 -0.01 -0.09 -0.35 -0.04 7.15 6.66 3k4hB1 TYR 44 HE2 -0.01 -0.02 -0.08 -0.04 6.85 6.71 3k4hB1 ALA 45 H 0.07 0.38 0.30 -0.55 8.40 8.61 3k4hB1 ALA 45 HA 0.08 0.11 0.76 -0.75 4.34 4.54 3k4hB1 ALA 45 HB3 0.06 0.00 0.06 -0.04 1.41 1.50 3k4hB1 LEU 46 H 0.09 0.18 0.16 -0.55 8.37 8.25 3k4hB1 LEU 46 HA 0.12 0.27 1.04 -0.75 4.35 5.03 3k4hB1 LEU 46 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 3k4hB1 LEU 46 HB3 0.08 0.01 0.01 -0.04 1.64 1.70 3k4hB1 LEU 46 HG 0.08 -0.00 -0.16 -0.04 1.64 1.51 3k4hB1 LEU 46 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.84 3k4hB1 LEU 46 HD23 0.08 0.05 -0.27 -0.04 0.89 0.71 3k4hB1 TYR 47 H 0.22 0.74 0.28 -0.55 8.29 8.98 3k4hB1 TYR 47 HA 0.04 0.18 0.65 -0.75 4.56 4.67 3k4hB1 TYR 47 HB2 0.04 0.02 -0.13 -0.04 3.06 2.94 3k4hB1 TYR 47 HB3 0.05 0.09 -0.02 -0.04 2.98 3.05 3k4hB1 TYR 47 HD2 0.02 -0.01 -0.12 -0.04 7.15 7.00 3k4hB1 TYR 47 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.71 3k4hB1 SER 49 HA 0.02 -0.09 0.29 -0.75 4.49 3.95 3k4hB1 SER 49 HB2 0.05 -0.09 0.10 -0.04 3.95 3.97 3k4hB1 SER 49 HB3 0.06 0.12 0.23 -0.04 3.93 4.30 3k4hB1 THR 50 H 0.01 0.07 0.11 -0.55 8.28 7.91 3k4hB1 THR 50 HA 0.06 0.39 1.17 -0.75 4.39 5.27 3k4hB1 THR 50 HB 0.01 -0.03 0.21 -0.04 4.32 4.48 3k4hB1 THR 50 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 3k4hB1 GLY 51 H 0.05 0.09 -0.10 -0.55 8.43 7.92 3k4hB1 GLY 51 HA2 0.03 0.02 0.29 -0.51 4.01 3.85 3k4hB1 GLY 51 HA3 0.05 -0.05 0.12 -0.51 4.01 3.62 3k4hB1 GLU 52 H 0.02 0.03 0.21 -0.55 8.60 8.32 3k4hB1 GLU 52 HA 0.03 0.13 1.19 -0.75 4.29 4.88 3k4hB1 GLU 52 HB2 0.01 0.03 0.22 -0.04 2.09 2.30 3k4hB1 GLU 52 HB3 0.00 0.01 0.01 -0.04 1.99 1.98 3k4hB1 GLU 52 HG2 -0.01 -0.20 0.14 -0.04 2.34 2.23 3k4hB1 GLU 52 HG3 -0.01 0.12 0.04 -0.04 2.34 2.45 3k4hB1 THR 53 H 0.02 0.03 0.18 -0.55 8.28 7.96 3k4hB1 THR 53 HA 0.01 0.22 0.68 -0.75 4.39 4.54 3k4hB1 THR 53 HB 0.01 0.02 0.19 -0.04 4.32 4.49 3k4hB1 THR 53 HG23 0.00 0.05 0.08 -0.04 1.22 1.32 3k4hB1 GLU 54 H 0.01 0.21 0.17 -0.55 8.60 8.45 3k4hB1 GLU 54 HA 0.06 0.12 0.36 -0.75 4.29 4.07 3k4hB1 GLU 54 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 3k4hB1 GLU 54 HB3 0.00 0.01 0.13 -0.04 1.99 2.10 3k4hB1 GLU 54 HG2 0.06 -0.03 0.06 -0.04 2.34 2.39 3k4hB1 GLU 54 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 3k4hB1 GLU 55 H 0.02 0.07 -0.10 -0.55 8.60 8.04 3k4hB1 GLU 55 HA 0.05 0.16 0.55 -0.75 4.29 4.29 3k4hB1 GLU 55 HB2 0.02 0.10 -0.06 -0.04 2.09 2.11 3k4hB1 GLU 55 HB3 -0.01 0.10 0.07 -0.04 1.99 2.10 3k4hB1 GLU 55 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 3k4hB1 GLU 55 HG3 0.01 -0.26 0.08 -0.04 2.34 2.13 3k4hB1 GLU 56 H 0.04 0.01 -0.20 -0.55 8.60 7.90 3k4hB1 GLU 56 HA 0.04 0.14 0.38 -0.75 4.29 4.09 3k4hB1 GLU 56 HB2 0.04 0.00 0.14 -0.04 2.09 2.22 3k4hB1 GLU 56 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 3k4hB1 GLU 56 HG2 0.02 0.14 0.06 -0.04 2.34 2.52 3k4hB1 GLU 56 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 3k4hB1 ILE 57 H 0.07 0.43 -0.26 -0.55 8.25 7.94 3k4hB1 ILE 57 HA 0.06 0.02 0.42 -0.75 4.18 3.92 3k4hB1 ILE 57 HB 0.12 0.05 0.04 -0.04 1.89 2.06 3k4hB1 ILE 57 HG12 0.11 0.07 -0.13 -0.04 1.49 1.49 3k4hB1 ILE 57 HG13 0.08 -0.07 -0.23 -0.04 1.21 0.94 3k4hB1 ILE 57 HG23 0.12 0.01 -0.15 -0.04 0.93 0.87 3k4hB1 ILE 57 HD13 0.14 -0.01 -0.25 -0.04 0.88 0.72 3k4hB1 PHE 58 H 0.19 0.35 -0.25 -0.55 8.34 8.07 3k4hB1 PHE 58 HA -0.05 0.00 0.36 -0.75 4.62 4.17 3k4hB1 PHE 58 HB2 -0.03 -0.01 0.16 -0.04 3.15 3.23 3k4hB1 PHE 58 HB3 -0.05 0.11 0.17 -0.04 3.06 3.24 3k4hB1 PHE 58 HD2 -0.08 -0.05 -0.13 -0.04 7.28 6.98 3k4hB1 PHE 58 HE2 -0.12 0.04 -0.19 -0.04 7.38 7.06 3k4hB1 PHE 58 HZ -0.18 0.06 -0.04 -0.04 7.32 7.12 3k4hB1 ASN 59 H 0.10 0.51 -0.18 -0.55 8.53 8.41 3k4hB1 ASN 59 HA -0.07 0.03 0.39 -0.75 4.76 4.36 3k4hB1 ASN 59 HB2 0.02 0.07 0.19 -0.04 2.88 3.12 3k4hB1 ASN 59 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.73 3k4hB1 ASN 59 HD21 0.03 -0.03 -0.05 -0.04 7.03 6.94 3k4hB1 ASN 59 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 3k4hB1 GLY 60 H -0.02 0.43 -0.18 -0.55 8.43 8.12 3k4hB1 GLY 60 HA2 0.00 -0.02 0.31 -0.51 4.01 3.80 3k4hB1 GLY 60 HA3 0.01 -0.01 0.33 -0.51 4.01 3.83 3k4hB1 VAL 61 H -0.15 0.37 -0.14 -0.55 8.24 7.77 3k4hB1 VAL 61 HA -0.12 0.04 0.35 -0.75 4.13 3.64 3k4hB1 VAL 61 HB -0.42 0.08 0.15 -0.04 2.12 1.88 3k4hB1 VAL 61 HG13 -0.15 0.00 -0.14 -0.04 0.97 0.64 3k4hB1 VAL 61 HG23 -0.10 -0.01 0.01 -0.04 0.95 0.82 3k4hB1 VAL 62 H -0.46 0.39 -0.14 -0.55 8.24 7.48 3k4hB1 VAL 62 HA -0.32 0.01 0.37 -0.75 4.13 3.44 3k4hB1 VAL 62 HB -0.27 0.11 0.19 -0.04 2.12 2.11 3k4hB1 VAL 62 HG13 -0.15 -0.02 -0.07 -0.04 0.97 0.69 3k4hB1 VAL 62 HG23 -1.03 0.02 0.03 -0.04 0.95 -0.07 3k4hB1 LYS 63 H -0.12 0.52 -0.19 -0.55 8.42 8.07 3k4hB1 LYS 63 HA -0.06 -0.03 0.29 -0.75 4.32 3.77 3k4hB1 LYS 63 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.78 3k4hB1 LYS 63 HB3 -0.00 0.15 0.16 -0.04 1.79 2.05 3k4hB1 LYS 63 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 3k4hB1 LYS 63 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3k4hB1 LYS 63 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 3k4hB1 LYS 63 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 3k4hB1 LYS 63 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 3k4hB1 LYS 63 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 3k4hB1 VAL 65 HA -0.39 -0.02 0.33 -0.75 4.13 3.29 3k4hB1 VAL 65 HB -0.09 0.00 0.05 -0.04 2.12 2.03 3k4hB1 VAL 65 HG13 -0.42 -0.00 -0.06 -0.04 0.97 0.45 3k4hB1 VAL 65 HG23 -0.44 0.10 0.04 -0.04 0.95 0.61 3k4hB1 GLN 66 H -0.08 0.64 -0.50 -0.55 8.47 7.98 3k4hB1 GLN 66 HA -0.01 0.01 0.33 -0.75 4.36 3.94 3k4hB1 GLN 66 HB2 -0.03 0.34 0.14 -0.04 2.15 2.56 3k4hB1 GLN 66 HB3 -0.02 -0.09 -0.05 -0.04 2.02 1.82 3k4hB1 GLN 66 HG2 0.01 -0.08 0.01 -0.04 2.40 2.30 3k4hB1 GLN 66 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 3k4hB1 GLN 66 HE21 -0.01 -0.09 -0.05 -0.04 6.97 6.78 3k4hB1 GLN 66 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 3k4hB1 GLY 67 H -0.06 0.58 0.22 -0.55 8.43 8.62 3k4hB1 GLY 67 HA2 -0.02 -0.01 0.51 -0.51 4.01 3.98 3k4hB1 GLY 67 HA3 -0.04 -0.05 0.33 -0.51 4.01 3.73 3k4hB1 ARG 68 H -0.03 0.18 -0.19 -0.55 8.46 7.87 3k4hB1 ARG 68 HA 0.06 0.15 0.29 -0.75 4.34 4.08 3k4hB1 ARG 68 HB2 0.01 0.32 -0.90 -0.04 1.90 1.29 3k4hB1 ARG 68 HB3 0.02 -0.10 0.07 -0.04 1.80 1.75 3k4hB1 ARG 68 HG2 0.05 -0.05 0.03 -0.04 1.67 1.66 3k4hB1 ARG 68 HG3 0.03 0.19 -0.08 -0.04 1.67 1.78 3k4hB1 ARG 68 HD2 0.02 0.08 -0.04 -0.04 3.22 3.23 3k4hB1 ARG 68 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.09 3k4hB1 GLN 69 H -0.02 0.03 -0.67 -0.55 8.47 7.26 3k4hB1 GLN 69 HA 0.00 0.12 0.73 -0.75 4.36 4.46 3k4hB1 GLN 69 HB2 -0.07 -0.05 -0.06 -0.04 2.15 1.92 3k4hB1 GLN 69 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 3k4hB1 GLN 69 HG2 -0.02 0.14 -0.17 -0.04 2.40 2.31 3k4hB1 GLN 69 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.24 3k4hB1 GLN 69 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.90 3k4hB1 GLN 69 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.60 3k4hB1 ILE 70 H -0.01 0.05 -0.14 -0.55 8.25 7.59 3k4hB1 ILE 70 HA 0.04 0.10 0.63 -0.75 4.18 4.20 3k4hB1 ILE 70 HB 0.01 0.03 0.00 -0.04 1.89 1.89 3k4hB1 ILE 70 HG12 -0.14 0.01 -0.27 -0.04 1.49 1.06 3k4hB1 ILE 70 HG13 -0.23 -0.13 -0.20 -0.04 1.21 0.62 3k4hB1 ILE 70 HG23 0.13 -0.00 -0.29 -0.04 0.93 0.73 3k4hB1 ILE 70 HD13 -0.63 0.00 -0.16 -0.04 0.88 0.05 3k4hB1 GLY 71 H 0.13 0.57 0.36 -0.55 8.43 8.94 3k4hB1 GLY 71 HA2 0.03 0.09 0.32 -0.51 4.01 3.95 3k4hB1 GLY 71 HA3 0.10 -0.05 0.33 -0.51 4.01 3.89 3k4hB1 GLY 72 H 0.11 0.18 0.18 -0.55 8.43 8.35 3k4hB1 GLY 72 HA2 -0.19 0.33 0.70 -0.51 4.01 4.33 3k4hB1 GLY 72 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 3k4hB1 ILE 73 H 0.20 0.51 0.38 -0.55 8.25 8.79 3k4hB1 ILE 73 HA 0.14 0.17 1.09 -0.75 4.18 4.83 3k4hB1 ILE 73 HB 0.31 0.05 0.06 -0.04 1.89 2.28 3k4hB1 ILE 73 HG12 0.10 -0.02 -0.06 -0.04 1.49 1.47 3k4hB1 ILE 73 HG13 0.41 0.03 -0.41 -0.04 1.21 1.20 3k4hB1 ILE 73 HG23 0.06 -0.04 -0.22 -0.04 0.93 0.70 3k4hB1 ILE 73 HD13 -0.12 0.01 -0.08 -0.04 0.88 0.65 3k4hB1 ILE 74 H 0.08 0.87 0.46 -0.55 8.25 9.12 3k4hB1 ILE 74 HA 0.10 0.21 1.05 -0.75 4.18 4.79 3k4hB1 ILE 74 HB 0.04 -0.00 0.12 -0.04 1.89 2.01 3k4hB1 ILE 74 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 3k4hB1 ILE 74 HG13 0.02 0.01 -0.29 -0.04 1.21 0.91 3k4hB1 ILE 74 HG23 0.04 -0.04 -0.27 -0.04 0.93 0.62 3k4hB1 ILE 74 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.67 3k4hB1 LEU 75 H 0.11 0.72 0.38 -0.55 8.37 9.03 3k4hB1 LEU 75 HA -0.09 0.06 1.04 -0.75 4.35 4.61 3k4hB1 LEU 75 HB2 0.06 0.01 0.23 -0.04 1.64 1.90 3k4hB1 LEU 75 HB3 -0.09 0.01 0.14 -0.04 1.64 1.65 3k4hB1 LEU 75 HG 0.07 0.09 -0.11 -0.04 1.64 1.64 3k4hB1 LEU 75 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.70 3k4hB1 LEU 75 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.69 3k4hB1 LEU 76 H -0.17 0.38 0.24 -0.55 8.37 8.27 3k4hB1 LEU 76 HA 0.14 0.04 0.44 -0.75 4.35 4.21 3k4hB1 LEU 76 HB2 0.01 0.33 0.18 -0.04 1.64 2.12 3k4hB1 LEU 76 HB3 0.51 -0.08 0.01 -0.04 1.64 2.03 3k4hB1 LEU 76 HG 0.35 -0.08 -0.02 -0.04 1.64 1.85 3k4hB1 LEU 76 HD13 0.08 -0.01 -0.14 -0.04 0.93 0.82 3k4hB1 LEU 76 HD23 0.06 0.01 -0.11 -0.04 0.89 0.80 3k4hB1 TYR 77 H -0.43 0.11 0.01 -0.55 8.29 7.44 3k4hB1 TYR 77 HA 0.13 0.24 0.96 -0.75 4.56 5.14 3k4hB1 TYR 77 HB2 0.11 -0.08 0.02 -0.04 3.06 3.07 3k4hB1 TYR 77 HB3 0.25 0.04 -0.07 -0.04 2.98 3.16 3k4hB1 TYR 77 HD2 0.01 0.01 -0.20 -0.04 7.15 6.92 3k4hB1 TYR 77 HE2 -0.02 0.06 -0.25 -0.04 6.85 6.60 3k4hB1 SER 78 H 0.21 0.11 0.12 -0.55 8.46 8.36 3k4hB1 SER 78 HA 0.12 0.18 0.79 -0.75 4.49 4.83 3k4hB1 SER 78 HB2 0.07 0.21 -0.04 -0.04 3.95 4.15 3k4hB1 SER 78 HB3 0.07 -0.19 0.21 -0.04 3.93 3.97 3k4hB1 ARG 79 H 0.15 0.21 0.15 -0.55 8.46 8.42 3k4hB1 ARG 79 HA 0.08 0.15 1.01 -0.75 4.34 4.83 3k4hB1 ARG 79 HB2 0.14 -0.00 -0.00 -0.04 1.90 1.99 3k4hB1 ARG 79 HB3 0.12 -0.06 0.07 -0.04 1.80 1.90 3k4hB1 ARG 79 HG2 0.04 0.30 -0.08 -0.04 1.67 1.89 3k4hB1 ARG 79 HG3 0.03 -0.05 0.09 -0.04 1.67 1.69 3k4hB1 ARG 79 HD2 0.03 -0.04 0.00 -0.04 3.22 3.18 3k4hB1 ARG 79 HD3 0.08 -0.08 -0.01 -0.04 3.22 3.16 3k4hB1 GLU 80 H 0.03 0.12 0.15 -0.55 8.60 8.35 3k4hB1 GLU 80 HA 0.05 0.05 0.59 -0.75 4.29 4.23 3k4hB1 GLU 80 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 3k4hB1 GLU 80 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 3k4hB1 GLU 80 HG2 -0.07 0.08 0.04 -0.04 2.34 2.35 3k4hB1 GLU 80 HG3 -0.06 0.02 0.07 -0.04 2.34 2.33 3k4hB1 ASN 81 H 0.04 0.14 0.16 -0.55 8.53 8.32 3k4hB1 ASN 81 HA 0.03 0.06 0.30 -0.75 4.76 4.39 3k4hB1 ASN 81 HB2 0.00 0.14 -0.05 -0.04 2.88 2.94 3k4hB1 ASN 81 HB3 -0.00 0.02 0.20 -0.04 2.79 2.96 3k4hB1 ASN 81 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.98 3k4hB1 ASN 81 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 3k4hB1 ASP 82 H 0.05 0.07 -0.29 -0.55 8.40 7.68 3k4hB1 ASP 82 HA 0.05 -0.04 0.01 -0.75 4.63 3.90 3k4hB1 ASP 82 HB2 0.06 0.45 0.17 -0.04 2.71 3.35 3k4hB1 ASP 82 HB3 0.04 -0.02 0.08 -0.04 2.70 2.76 3k4hB1 ARG 83 H 0.05 0.07 0.11 -0.55 8.46 8.15 3k4hB1 ARG 83 HA 0.04 0.22 0.60 -0.75 4.34 4.44 3k4hB1 ARG 83 HB2 -0.07 0.05 0.11 -0.04 1.90 1.95 3k4hB1 ARG 83 HB3 -0.00 -0.06 0.12 -0.04 1.80 1.82 3k4hB1 ARG 83 HG2 -0.65 0.02 -0.07 -0.04 1.67 0.92 3k4hB1 ARG 83 HG3 -0.12 0.04 0.07 -0.04 1.67 1.62 3k4hB1 ARG 83 HD2 -0.21 0.04 0.01 -0.04 3.22 3.02 3k4hB1 ARG 83 HD3 -0.27 -0.05 0.01 -0.04 3.22 2.87 3k4hB1 ILE 84 H 0.17 0.04 0.05 -0.55 8.25 7.95 3k4hB1 ILE 84 HA 0.25 0.13 0.34 -0.75 4.18 4.15 3k4hB1 ILE 84 HB 0.03 -0.07 0.06 -0.04 1.89 1.88 3k4hB1 ILE 84 HG12 0.06 0.11 0.02 -0.04 1.49 1.64 3k4hB1 ILE 84 HG13 0.33 -0.13 0.08 -0.04 1.21 1.44 3k4hB1 ILE 84 HG23 -0.09 0.05 -0.13 -0.04 0.93 0.72 3k4hB1 ILE 84 HD13 0.10 0.00 -0.04 -0.04 0.88 0.90 3k4hB1 ILE 85 H 0.00 -0.02 -0.30 -0.55 8.25 7.38 3k4hB1 ILE 85 HA -0.39 0.14 0.35 -0.75 4.18 3.53 3k4hB1 ILE 85 HB 0.01 -0.03 -0.01 -0.04 1.89 1.82 3k4hB1 ILE 85 HG12 -0.20 0.11 -0.03 -0.04 1.49 1.34 3k4hB1 ILE 85 HG13 -0.06 -0.13 -0.00 -0.04 1.21 0.98 3k4hB1 ILE 85 HG23 0.08 0.04 -0.19 -0.04 0.93 0.82 3k4hB1 ILE 85 HD13 0.08 0.01 -0.02 -0.04 0.88 0.91 3k4hB1 GLN 86 H 0.05 0.21 -0.29 -0.55 8.47 7.89 3k4hB1 GLN 86 HA 0.02 0.02 0.38 -0.75 4.36 4.03 3k4hB1 GLN 86 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 3k4hB1 GLN 86 HB3 0.10 0.17 0.24 -0.04 2.02 2.48 3k4hB1 GLN 86 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 3k4hB1 GLN 86 HG3 0.08 0.02 -0.15 -0.04 2.39 2.30 3k4hB1 GLN 86 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.89 3k4hB1 GLN 86 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3k4hB1 TYR 87 H 0.27 0.47 -0.09 -0.55 8.29 8.39 3k4hB1 TYR 87 HA 0.09 0.01 0.28 -0.75 4.56 4.19 3k4hB1 TYR 87 HB2 0.30 -0.07 0.06 -0.04 3.06 3.31 3k4hB1 TYR 87 HB3 0.05 0.01 0.11 -0.04 2.98 3.11 3k4hB1 TYR 87 HD2 -0.07 -0.02 -0.08 -0.04 7.15 6.93 3k4hB1 TYR 87 HE2 -0.14 0.06 -0.09 -0.04 6.85 6.65 3k4hB1 LEU 88 H 0.02 0.55 -0.17 -0.55 8.37 8.23 3k4hB1 LEU 88 HA -0.15 0.04 0.39 -0.75 4.35 3.88 3k4hB1 LEU 88 HB2 -0.30 0.08 0.20 -0.04 1.64 1.58 3k4hB1 LEU 88 HB3 -0.12 0.09 -0.06 -0.04 1.64 1.51 3k4hB1 LEU 88 HG 0.09 0.10 -0.09 -0.04 1.64 1.69 3k4hB1 LEU 88 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3k4hB1 LEU 88 HD23 -0.51 -0.04 -0.17 -0.04 0.89 0.13 3k4hB1 HIS 89 H 0.14 0.56 -0.07 -0.55 8.41 8.49 3k4hB1 HIS 89 HA 0.16 0.07 0.40 -0.75 4.63 4.51 3k4hB1 HIS 89 HB2 0.18 -0.03 0.07 -0.04 3.26 3.44 3k4hB1 HIS 89 HB3 0.07 0.08 0.17 -0.04 3.20 3.48 3k4hB1 HIS 89 HD2 0.11 0.04 -0.01 -0.04 6.97 7.06 3k4hB1 HIS 89 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 3k4hB1 GLU 90 H 0.12 0.46 -0.15 -0.55 8.60 8.48 3k4hB1 GLU 90 HA 0.11 0.01 0.44 -0.75 4.29 4.10 3k4hB1 GLU 90 HB2 -0.02 0.11 0.13 -0.04 2.09 2.27 3k4hB1 GLU 90 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 3k4hB1 GLU 90 HG2 0.10 -0.05 0.02 -0.04 2.34 2.37 3k4hB1 GLU 90 HG3 0.13 0.10 0.05 -0.04 2.34 2.58 3k4hB1 GLN 91 H -0.20 0.45 -0.16 -0.55 8.47 8.02 3k4hB1 GLN 91 HA -0.10 0.03 0.50 -0.75 4.36 4.02 3k4hB1 GLN 91 HB2 -0.40 0.06 0.14 -0.04 2.15 1.91 3k4hB1 GLN 91 HB3 -0.12 0.01 0.07 -0.04 2.02 1.93 3k4hB1 GLN 91 HG2 -0.68 -0.04 0.01 -0.04 2.40 1.64 3k4hB1 GLN 91 HG3 -0.75 -0.04 -0.01 -0.04 2.39 1.55 3k4hB1 GLN 91 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.89 3k4hB1 GLN 91 HE22 -0.06 0.05 -0.02 -0.04 7.69 7.61 3k4hB1 ASN 92 H -0.03 0.22 -0.75 -0.55 8.53 7.43 3k4hB1 ASN 92 HA -0.04 0.05 0.27 -0.75 4.76 4.28 3k4hB1 ASN 92 HB2 -0.03 -0.03 -0.12 -0.04 2.88 2.66 3k4hB1 ASN 92 HB3 -0.01 0.07 0.25 -0.04 2.79 3.06 3k4hB1 ASN 92 HD21 -0.04 -0.06 0.03 -0.04 7.03 6.92 3k4hB1 ASN 92 HD22 -0.03 -0.01 0.05 -0.04 7.74 7.71 3k4hB1 PHE 93 H 0.16 0.50 -0.05 -0.55 8.34 8.40 3k4hB1 PHE 93 HA -0.00 0.25 0.69 -0.75 4.62 4.81 3k4hB1 PHE 93 HB2 -0.06 -0.02 -0.07 -0.04 3.15 2.96 3k4hB1 PHE 93 HB3 0.01 -0.15 0.02 -0.04 3.06 2.90 3k4hB1 PHE 93 HD2 0.02 -0.05 -0.15 -0.04 7.28 7.05 3k4hB1 PHE 93 HE2 0.01 -0.10 -0.13 -0.04 7.38 7.11 3k4hB1 PHE 93 HZ -0.01 0.14 -0.27 -0.04 7.32 7.14 3k4hB1 PRO 94 HA -0.08 0.03 0.47 -0.51 4.44 4.34 3k4hB1 PRO 94 HB2 -0.19 -0.08 -0.01 -0.04 2.28 1.96 3k4hB1 PRO 94 HB3 -0.17 0.07 -0.00 -0.04 2.02 1.87 3k4hB1 PRO 94 HG2 -0.53 0.19 0.30 -0.04 2.03 1.94 3k4hB1 PRO 94 HG3 -0.30 0.08 0.14 -0.04 2.03 1.91 3k4hB1 PRO 94 HD2 -1.39 0.10 0.29 -0.04 3.68 2.63 3k4hB1 PRO 94 HD3 -0.34 0.27 0.31 -0.04 3.65 3.85 3k4hB1 PHE 95 H -0.17 0.25 0.33 -0.55 8.34 8.20 3k4hB1 PHE 95 HA 0.03 0.16 0.87 -0.75 4.62 4.92 3k4hB1 PHE 95 HB2 0.08 -0.04 0.09 -0.04 3.15 3.23 3k4hB1 PHE 95 HB3 0.15 0.06 -0.15 -0.04 3.06 3.07 3k4hB1 PHE 95 HD2 0.07 0.22 -0.17 -0.04 7.28 7.36 3k4hB1 PHE 95 HE2 0.08 -0.02 -0.09 -0.04 7.38 7.30 3k4hB1 PHE 95 HZ 0.09 -0.05 -0.05 -0.04 7.32 7.27 3k4hB1 VAL 96 H 0.19 0.48 0.46 -0.55 8.24 8.82 3k4hB1 VAL 96 HA -0.11 0.32 0.92 -0.75 4.13 4.50 3k4hB1 VAL 96 HB -0.01 -0.05 0.07 -0.04 2.12 2.09 3k4hB1 VAL 96 HG13 -0.02 0.00 -0.05 -0.04 0.97 0.86 3k4hB1 VAL 96 HG23 -0.12 -0.00 -0.19 -0.04 0.95 0.60 3k4hB1 LEU 97 H 0.10 0.51 0.39 -0.55 8.37 8.83 3k4hB1 LEU 97 HA 0.14 0.12 1.20 -0.75 4.35 5.06 3k4hB1 LEU 97 HB2 0.27 -0.05 -0.12 -0.04 1.64 1.69 3k4hB1 LEU 97 HB3 0.20 0.04 0.04 -0.04 1.64 1.88 3k4hB1 LEU 97 HG 0.11 0.16 -0.70 -0.04 1.64 1.17 3k4hB1 LEU 97 HD13 0.09 -0.04 -0.14 -0.04 0.93 0.80 3k4hB1 LEU 97 HD23 0.02 -0.05 -0.27 -0.04 0.89 0.55 3k4hB1 ILE 98 H 0.11 0.52 0.24 -0.55 8.25 8.56 3k4hB1 ILE 98 HA 0.12 0.04 0.80 -0.75 4.18 4.39 3k4hB1 ILE 98 HB 0.18 0.14 0.18 -0.04 1.89 2.35 3k4hB1 ILE 98 HG12 0.08 -0.01 0.01 -0.04 1.49 1.53 3k4hB1 ILE 98 HG13 0.10 -0.03 0.01 -0.04 1.21 1.25 3k4hB1 ILE 98 HG23 0.22 -0.05 -0.02 -0.04 0.93 1.04 3k4hB1 ILE 98 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 3k4hB1 GLY 99 H 0.16 0.51 0.36 -0.55 8.43 8.91 3k4hB1 GLY 99 HA2 0.08 -0.17 0.50 -0.51 4.01 3.92 3k4hB1 GLY 99 HA3 0.05 0.07 0.71 -0.51 4.01 4.33 3k4hB1 LYS 100 H -0.01 -0.06 0.14 -0.55 8.42 7.94 3k4hB1 LYS 100 HA -0.93 0.18 0.40 -0.75 4.32 3.21 3k4hB1 LYS 100 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.82 3k4hB1 LYS 100 HB3 -0.06 -0.15 -0.02 -0.04 1.79 1.51 3k4hB1 LYS 100 HG2 -0.23 0.31 -0.14 -0.04 1.46 1.37 3k4hB1 LYS 100 HG3 -0.35 0.02 0.01 -0.04 1.46 1.10 3k4hB1 LYS 100 HD2 -0.01 -0.09 -0.11 -0.04 1.69 1.44 3k4hB1 LYS 100 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.60 3k4hB1 LYS 100 HE2 0.09 0.05 -0.03 -0.04 2.99 3.06 3k4hB1 LYS 100 HE3 0.04 -0.11 -0.01 -0.04 2.99 2.87 3k4hB1 PRO 101 HA -0.03 0.04 0.57 -0.51 4.44 4.51 3k4hB1 PRO 101 HB2 -0.04 0.05 -0.08 -0.04 2.28 2.17 3k4hB1 PRO 101 HB3 -0.06 0.10 -0.10 -0.04 2.02 1.92 3k4hB1 PRO 101 HG2 -0.23 -0.05 -0.13 -0.04 2.03 1.58 3k4hB1 PRO 101 HG3 -0.23 0.15 -0.13 -0.04 2.03 1.78 3k4hB1 PRO 101 HD2 -0.96 0.05 0.16 -0.04 3.68 2.89 3k4hB1 PRO 101 HD3 -0.98 0.36 0.09 -0.04 3.65 3.08 3k4hB1 TYR 102 H 0.11 0.09 0.07 -0.55 8.29 8.01 3k4hB1 TYR 102 HA -0.05 0.10 0.16 -0.75 4.56 4.02 3k4hB1 TYR 102 HB2 -0.02 -0.01 0.09 -0.04 3.06 3.08 3k4hB1 TYR 102 HB3 -0.01 -0.08 0.11 -0.04 2.98 2.96 3k4hB1 TYR 102 HD2 -0.02 -0.04 -0.05 -0.04 7.15 7.00 3k4hB1 TYR 102 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 3k4hB1 ASP 103 H -0.02 0.13 -0.18 -0.55 8.40 7.78 3k4hB1 ASP 103 HA -0.30 0.16 0.78 -0.75 4.63 4.52 3k4hB1 ASP 103 HB2 -0.01 0.07 -0.09 -0.04 2.71 2.63 3k4hB1 ASP 103 HB3 0.04 0.05 -0.07 -0.04 2.70 2.68 3k4hB1 ARG 104 H -0.07 0.17 0.14 -0.55 8.46 8.14 3k4hB1 ARG 104 HA -0.01 0.03 0.30 -0.75 4.34 3.91 3k4hB1 ARG 104 HB2 0.03 0.23 0.22 -0.04 1.90 2.34 3k4hB1 ARG 104 HB3 0.04 0.02 0.16 -0.04 1.80 1.98 3k4hB1 ARG 104 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.54 3k4hB1 ARG 104 HG3 -0.00 0.00 -0.40 -0.04 1.67 1.22 3k4hB1 ARG 104 HD2 0.01 0.06 -0.08 -0.04 3.22 3.17 3k4hB1 ARG 104 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 3k4hB1 LYS 105 H -0.07 0.11 -0.17 -0.55 8.42 7.74 3k4hB1 LYS 105 HA -0.01 0.12 0.07 -0.75 4.32 3.76 3k4hB1 LYS 105 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.74 3k4hB1 LYS 105 HB3 0.14 0.04 -0.06 -0.04 1.79 1.87 3k4hB1 LYS 105 HG2 -0.19 0.20 -0.10 -0.04 1.46 1.33 3k4hB1 LYS 105 HG3 -0.16 -0.09 -0.12 -0.04 1.46 1.05 3k4hB1 LYS 105 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.48 3k4hB1 LYS 105 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.52 3k4hB1 LYS 105 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 3k4hB1 LYS 105 HE3 0.10 0.02 -0.07 -0.04 2.99 3.00 3k4hB1 ASP 106 H 0.01 -0.10 -0.27 -0.55 8.40 7.49 3k4hB1 ASP 106 HA 0.03 0.13 0.49 -0.75 4.63 4.53 3k4hB1 ASP 106 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 3k4hB1 ASP 106 HB3 0.01 0.06 0.06 -0.04 2.70 2.78 3k4hB1 GLU 107 H 0.04 0.16 -0.44 -0.55 8.60 7.81 3k4hB1 GLU 107 HA 0.04 0.21 0.77 -0.75 4.29 4.56 3k4hB1 GLU 107 HB2 0.10 0.01 0.01 -0.04 2.09 2.17 3k4hB1 GLU 107 HB3 0.12 0.03 0.10 -0.04 1.99 2.20 3k4hB1 GLU 107 HG2 0.04 -0.02 -0.19 -0.04 2.34 2.12 3k4hB1 GLU 107 HG3 0.03 -0.20 0.04 -0.04 2.34 2.17 3k4hB1 ILE 108 H 0.08 0.29 -0.16 -0.55 8.25 7.91 3k4hB1 ILE 108 HA -0.05 0.23 0.96 -0.75 4.18 4.57 3k4hB1 ILE 108 HB 0.11 0.01 -0.02 -0.04 1.89 1.94 3k4hB1 ILE 108 HG12 0.27 -0.09 -0.11 -0.04 1.49 1.53 3k4hB1 ILE 108 HG13 0.26 0.10 -0.06 -0.04 1.21 1.47 3k4hB1 ILE 108 HG23 0.14 -0.05 -0.59 -0.04 0.93 0.39 3k4hB1 ILE 108 HD13 0.14 -0.05 -0.17 -0.04 0.88 0.76 3k4hB1 THR 109 H -0.21 0.23 0.20 -0.55 8.28 7.95 3k4hB1 THR 109 HA -0.04 0.30 1.11 -0.75 4.39 5.01 3k4hB1 THR 109 HB -0.17 0.04 0.26 -0.04 4.32 4.41 3k4hB1 THR 109 HG23 -0.11 0.01 -0.02 -0.04 1.22 1.06 3k4hB1 TYR 110 H -0.16 0.41 0.39 -0.55 8.29 8.38 3k4hB1 TYR 110 HA -0.01 0.10 1.06 -0.75 4.56 4.95 3k4hB1 TYR 110 HB2 0.03 0.29 0.14 -0.04 3.06 3.47 3k4hB1 TYR 110 HB3 0.02 -0.05 -0.29 -0.04 2.98 2.62 3k4hB1 TYR 110 HD2 0.01 0.11 -0.36 -0.04 7.15 6.86 3k4hB1 TYR 110 HE2 0.00 -0.03 -0.14 -0.04 6.85 6.65 3k4hB1 VAL 111 H 0.23 0.58 0.40 -0.55 8.24 8.89 3k4hB1 VAL 111 HA -0.06 0.33 0.96 -0.75 4.13 4.60 3k4hB1 VAL 111 HB 0.05 -0.02 0.11 -0.04 2.12 2.21 3k4hB1 VAL 111 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 3k4hB1 VAL 111 HG23 -0.05 -0.00 -0.29 -0.04 0.95 0.57 3k4hB1 ASP 112 H 0.02 0.63 0.44 -0.55 8.40 8.94 3k4hB1 ASP 112 HA 0.12 0.00 0.75 -0.75 4.63 4.75 3k4hB1 ASP 112 HB2 0.35 0.06 -0.45 -0.04 2.71 2.64 3k4hB1 ASP 112 HB3 0.14 0.04 -0.10 -0.04 2.70 2.74 3k4hB1 ASN 113 H 0.07 0.08 0.23 -0.55 8.53 8.36 3k4hB1 ASN 113 HA 0.08 0.42 0.91 -0.75 4.76 5.42 3k4hB1 ASN 113 HB2 0.03 -0.10 0.05 -0.04 2.88 2.82 3k4hB1 ASN 113 HB3 0.04 -0.00 -0.12 -0.04 2.79 2.66 3k4hB1 ASN 113 HD21 0.11 0.25 -0.09 -0.04 7.03 7.26 3k4hB1 ASN 113 HD22 0.13 0.24 -0.08 -0.04 7.74 7.99 3k4hB1 ASP 114 H 0.11 0.31 0.03 -0.55 8.40 8.30 3k4hB1 ASP 114 HA 0.08 0.16 0.60 -0.75 4.63 4.71 3k4hB1 ASP 114 HB2 0.12 0.13 0.08 -0.04 2.71 3.00 3k4hB1 ASP 114 HB3 0.13 -0.01 0.23 -0.04 2.70 3.02 3k4hB1 ASN 115 H 0.04 0.55 0.01 -0.55 8.53 8.58 3k4hB1 ASN 115 HA -0.07 0.05 0.34 -0.75 4.76 4.32 3k4hB1 ASN 115 HB2 0.01 0.02 0.10 -0.04 2.88 2.96 3k4hB1 ASN 115 HB3 -0.08 0.05 -0.05 -0.04 2.79 2.67 3k4hB1 ASN 115 HD21 -0.05 -0.04 0.08 -0.04 7.03 6.98 3k4hB1 ASN 115 HD22 -0.02 0.01 0.09 -0.04 7.74 7.78 3k4hB1 TYR 116 H 0.17 0.12 -0.14 -0.55 8.29 7.89 3k4hB1 TYR 116 HA 0.03 0.23 0.42 -0.75 4.56 4.48 3k4hB1 TYR 116 HB2 0.03 0.01 0.08 -0.04 3.06 3.14 3k4hB1 TYR 116 HB3 0.03 -0.05 0.06 -0.04 2.98 2.98 3k4hB1 TYR 116 HD2 0.03 -0.02 -0.18 -0.04 7.15 6.94 3k4hB1 TYR 116 HE2 0.03 0.06 -0.20 -0.04 6.85 6.69 3k4hB1 THR 117 H 0.18 0.06 -0.31 -0.55 8.28 7.67 3k4hB1 THR 117 HA 0.07 0.11 0.35 -0.75 4.39 4.16 3k4hB1 THR 117 HB 0.15 0.06 0.04 -0.04 4.32 4.53 3k4hB1 THR 117 HG23 0.14 0.01 -0.02 -0.04 1.22 1.31 3k4hB1 ALA 118 H -0.08 0.39 -0.22 -0.55 8.40 7.94 3k4hB1 ALA 118 HA 0.01 0.03 0.30 -0.75 4.34 3.92 3k4hB1 ALA 118 HB3 -0.22 0.01 0.04 -0.04 1.41 1.19 3k4hB1 ALA 119 H 0.05 0.49 -0.18 -0.55 8.40 8.21 3k4hB1 ALA 119 HA 0.16 0.02 0.42 -0.75 4.34 4.18 3k4hB1 ALA 119 HB3 0.06 0.02 0.15 -0.04 1.41 1.61 3k4hB1 ARG 120 H -0.14 0.41 -0.16 -0.55 8.46 8.01 3k4hB1 ARG 120 HA -0.06 0.11 0.62 -0.75 4.34 4.25 3k4hB1 ARG 120 HB2 -0.10 0.07 0.26 -0.04 1.90 2.09 3k4hB1 ARG 120 HB3 -0.01 -0.03 0.01 -0.04 1.80 1.73 3k4hB1 ARG 120 HG2 -0.28 0.33 0.18 -0.04 1.67 1.86 3k4hB1 ARG 120 HG3 -0.36 -0.07 0.04 -0.04 1.67 1.24 3k4hB1 ARG 120 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 3k4hB1 ARG 120 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 3k4hB1 GLU 121 H 0.03 0.58 -0.15 -0.55 8.60 8.52 3k4hB1 GLU 121 HA 0.06 0.01 0.26 -0.75 4.29 3.86 3k4hB1 GLU 121 HB2 0.12 0.07 0.15 -0.04 2.09 2.39 3k4hB1 GLU 121 HB3 0.08 -0.04 -0.06 -0.04 1.99 1.92 3k4hB1 GLU 121 HG2 0.07 0.00 0.00 -0.04 2.34 2.37 3k4hB1 GLU 121 HG3 0.08 0.01 0.00 -0.04 2.34 2.39 3k4hB1 VAL 122 H 0.03 0.51 -0.20 -0.55 8.24 8.04 3k4hB1 VAL 122 HA 0.04 0.00 0.43 -0.75 4.13 3.85 3k4hB1 VAL 122 HB 0.02 0.12 0.12 -0.04 2.12 2.34 3k4hB1 VAL 122 HG13 0.02 0.00 -0.28 -0.04 0.97 0.67 3k4hB1 VAL 122 HG23 -0.17 -0.01 -0.09 -0.04 0.95 0.63 3k4hB1 ALA 123 H 0.04 0.48 -0.30 -0.55 8.40 8.08 3k4hB1 ALA 123 HA 0.05 0.02 0.26 -0.75 4.34 3.91 3k4hB1 ALA 123 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 3k4hB1 GLU 124 H 0.05 0.54 -0.07 -0.55 8.60 8.58 3k4hB1 GLU 124 HA 0.04 0.04 0.33 -0.75 4.29 3.94 3k4hB1 GLU 124 HB2 0.07 0.06 0.04 -0.04 2.09 2.22 3k4hB1 GLU 124 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 3k4hB1 GLU 124 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 3k4hB1 GLU 124 HG3 0.04 0.19 0.08 -0.04 2.34 2.61 3k4hB1 TYR 125 H 0.17 0.41 -0.43 -0.55 8.29 7.89 3k4hB1 TYR 125 HA 0.01 0.03 0.53 -0.75 4.56 4.37 3k4hB1 TYR 125 HB2 0.00 -0.03 0.10 -0.04 3.06 3.09 3k4hB1 TYR 125 HB3 -0.01 0.27 0.18 -0.04 2.98 3.38 3k4hB1 TYR 125 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 3k4hB1 TYR 125 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 3k4hB1 LEU 126 H 0.05 0.47 -0.05 -0.55 8.37 8.29 3k4hB1 LEU 126 HA -0.30 0.04 0.39 -0.75 4.35 3.72 3k4hB1 LEU 126 HB2 -0.01 0.13 0.15 -0.04 1.64 1.87 3k4hB1 LEU 126 HB3 -0.08 0.00 -0.02 -0.04 1.64 1.51 3k4hB1 LEU 126 HG 0.07 0.10 0.01 -0.04 1.64 1.78 3k4hB1 LEU 126 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 3k4hB1 LEU 126 HD23 -0.18 -0.01 -0.07 -0.04 0.89 0.59 3k4hB1 ILE 127 H -0.00 0.61 -0.13 -0.55 8.25 8.18 3k4hB1 ILE 127 HA 0.02 -0.05 0.38 -0.75 4.18 3.78 3k4hB1 ILE 127 HB 0.01 0.10 0.07 -0.04 1.89 2.03 3k4hB1 ILE 127 HG12 0.02 0.39 0.05 -0.04 1.49 1.91 3k4hB1 ILE 127 HG13 0.03 -0.09 -0.15 -0.04 1.21 0.96 3k4hB1 ILE 127 HG23 0.01 0.01 -0.03 -0.04 0.93 0.88 3k4hB1 ILE 127 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.81 3k4hB1 SER 128 H -0.04 0.38 -0.45 -0.55 8.46 7.79 3k4hB1 SER 128 HA -0.01 -0.03 0.18 -0.75 4.49 3.87 3k4hB1 SER 128 HB2 0.01 -0.11 0.09 -0.04 3.95 3.90 3k4hB1 SER 128 HB3 -0.02 0.13 0.27 -0.04 3.93 4.27 3k4hB1 LEU 129 H -0.20 0.36 -0.28 -0.55 8.37 7.71 3k4hB1 LEU 129 HA -0.08 -0.08 0.41 -0.75 4.35 3.84 3k4hB1 LEU 129 HB2 0.00 0.23 0.11 -0.04 1.64 1.93 3k4hB1 LEU 129 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.58 3k4hB1 LEU 129 HG -0.66 -0.00 -0.00 -0.04 1.64 0.94 3k4hB1 LEU 129 HD13 -0.08 -0.03 -0.02 -0.04 0.93 0.76 3k4hB1 LEU 129 HD23 -0.25 -0.04 -0.04 -0.04 0.89 0.52 3k4hB1 GLY 130 H -0.02 -0.04 -0.92 -0.55 8.43 6.90 3k4hB1 GLY 130 HA2 -0.00 -0.02 0.47 -0.51 4.01 3.95 3k4hB1 GLY 130 HA3 -0.03 -0.03 0.67 -0.51 4.01 4.10 3k4hB1 HIS 131 H 0.10 0.10 -0.06 -0.55 8.41 8.01 3k4hB1 HIS 131 HA -0.02 0.17 0.85 -0.75 4.63 4.88 3k4hB1 HIS 131 HB2 -0.03 -0.08 -0.08 -0.04 3.26 3.03 3k4hB1 HIS 131 HB3 -0.00 0.01 -0.20 -0.04 3.20 2.96 3k4hB1 HIS 131 HD2 -0.02 0.04 -0.32 -0.04 6.97 6.63 3k4hB1 HIS 131 HE1 -0.04 -0.08 0.00 -0.04 7.75 7.58 3k4hB1 LYS 132 H -0.00 0.20 0.09 -0.55 8.42 8.15 3k4hB1 LYS 132 HA 0.04 0.06 0.57 -0.75 4.32 4.24 3k4hB1 LYS 132 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 3k4hB1 LYS 132 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 3k4hB1 LYS 132 HG2 0.02 -0.03 0.05 -0.04 1.46 1.45 3k4hB1 LYS 132 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 3k4hB1 LYS 132 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 3k4hB1 LYS 132 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3k4hB1 LYS 132 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.96 3k4hB1 LYS 132 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 3k4hB1 GLN 133 H 0.13 0.27 -0.02 -0.55 8.47 8.30 3k4hB1 GLN 133 HA 0.19 0.17 1.04 -0.75 4.36 5.01 3k4hB1 GLN 133 HB2 0.23 -0.05 0.06 -0.04 2.15 2.35 3k4hB1 GLN 133 HB3 0.49 -0.02 -0.01 -0.04 2.02 2.44 3k4hB1 GLN 133 HG2 0.10 -0.10 -0.33 -0.04 2.40 2.03 3k4hB1 GLN 133 HG3 0.11 0.13 0.07 -0.04 2.39 2.65 3k4hB1 GLN 133 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.90 3k4hB1 GLN 133 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.63 3k4hB1 ILE 134 H 0.25 0.23 0.13 -0.55 8.25 8.31 3k4hB1 ILE 134 HA 0.03 0.23 0.92 -0.75 4.18 4.60 3k4hB1 ILE 134 HB 0.10 -0.04 -0.06 -0.04 1.89 1.85 3k4hB1 ILE 134 HG12 0.11 -0.13 -1.18 -0.04 1.49 0.24 3k4hB1 ILE 134 HG13 0.08 0.02 -0.22 -0.04 1.21 1.05 3k4hB1 ILE 134 HG23 0.01 0.00 -0.13 -0.04 0.93 0.77 3k4hB1 ILE 134 HD13 0.02 0.01 -0.19 -0.04 0.88 0.69 3k4hB1 ALA 135 H -0.04 0.41 0.26 -0.55 8.40 8.48 3k4hB1 ALA 135 HA 0.16 0.21 1.19 -0.75 4.34 5.14 3k4hB1 ALA 135 HB3 -0.27 0.02 0.13 -0.04 1.41 1.25 3k4hB1 PHE 136 H 0.22 1.05 0.45 -0.55 8.34 9.51 3k4hB1 PHE 136 HA 0.06 0.10 0.94 -0.75 4.62 4.96 3k4hB1 PHE 136 HB2 0.07 0.10 -0.12 -0.04 3.15 3.16 3k4hB1 PHE 136 HB3 0.07 0.01 0.12 -0.04 3.06 3.22 3k4hB1 PHE 136 HD2 0.09 -0.03 -0.10 -0.04 7.28 7.20 3k4hB1 PHE 136 HE2 0.24 -0.01 -0.22 -0.04 7.38 7.35 3k4hB1 PHE 136 HZ 0.07 -0.05 -0.08 -0.04 7.32 7.23 3k4hB1 ILE 137 H -0.31 0.27 0.23 -0.55 8.25 7.89 3k4hB1 ILE 137 HA 0.03 0.18 0.95 -0.75 4.18 4.59 3k4hB1 ILE 137 HB -0.05 -0.09 0.05 -0.04 1.89 1.76 3k4hB1 ILE 137 HG12 0.12 0.09 -0.19 -0.04 1.49 1.47 3k4hB1 ILE 137 HG13 0.00 -0.03 -0.38 -0.04 1.21 0.75 3k4hB1 ILE 137 HG23 0.26 -0.02 -0.20 -0.04 0.93 0.94 3k4hB1 ILE 137 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.71 3k4hB1 GLY 138 H 0.12 0.58 0.16 -0.55 8.43 8.74 3k4hB1 GLY 138 HA2 -0.17 0.01 0.89 -0.51 4.01 4.23 3k4hB1 GLY 138 HA3 -0.00 0.18 0.27 -0.51 4.01 3.94 3k4hB1 GLY 139 H 0.01 0.12 0.15 -0.55 8.43 8.16 3k4hB1 GLY 139 HA2 -0.70 -0.16 0.44 -0.51 4.01 3.08 3k4hB1 GLY 139 HA3 -1.69 0.07 0.32 -0.51 4.01 2.20 3k4hB1 GLY 140 H -0.51 -0.00 0.16 -0.55 8.43 7.53 3k4hB1 GLY 140 HA2 -0.19 0.25 0.29 -0.51 4.01 3.86 3k4hB1 GLY 140 HA3 -0.17 0.04 0.35 -0.51 4.01 3.72 3k4hB1 SER 141 H -0.17 0.18 0.17 -0.55 8.46 8.09 3k4hB1 SER 141 HA -0.36 0.12 0.08 -0.75 4.49 3.57 3k4hB1 SER 141 HB2 -0.07 0.08 -0.02 -0.04 3.95 3.89 3k4hB1 SER 141 HB3 -0.14 0.06 0.10 -0.04 3.93 3.90 3k4hB1 ASP 142 H -0.08 0.02 -0.03 -0.55 8.40 7.76 3k4hB1 ASP 142 HA -0.06 0.12 0.47 -0.75 4.63 4.41 3k4hB1 ASP 142 HB2 -0.03 -0.04 -0.02 -0.04 2.71 2.58 3k4hB1 ASP 142 HB3 -0.05 0.04 0.11 -0.04 2.70 2.76 3k4hB1 LEU 143 H -0.03 0.24 -0.06 -0.55 8.37 7.97 3k4hB1 LEU 143 HA 0.02 0.07 0.29 -0.75 4.35 3.97 3k4hB1 LEU 143 HB2 0.05 0.04 0.08 -0.04 1.64 1.77 3k4hB1 LEU 143 HB3 0.05 -0.13 0.05 -0.04 1.64 1.56 3k4hB1 LEU 143 HG 0.06 0.05 0.09 -0.04 1.64 1.79 3k4hB1 LEU 143 HD13 0.22 -0.01 0.05 -0.04 0.93 1.15 3k4hB1 LEU 143 HD23 0.05 0.01 0.08 -0.04 0.89 0.98 3k4hB1 LEU 144 H 0.03 0.18 0.23 -0.55 8.37 8.26 3k4hB1 LEU 144 HA 0.03 0.16 0.38 -0.75 4.35 4.16 3k4hB1 LEU 144 HB2 0.03 0.05 0.09 -0.04 1.64 1.77 3k4hB1 LEU 144 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.55 3k4hB1 LEU 144 HG 0.06 0.10 0.03 -0.04 1.64 1.79 3k4hB1 LEU 144 HD13 0.14 0.01 -0.21 -0.04 0.93 0.83 3k4hB1 LEU 144 HD23 0.15 0.01 -0.02 -0.04 0.89 0.99 3k4hB1 VAL 145 H 0.00 0.11 -0.10 -0.55 8.24 7.71 3k4hB1 VAL 145 HA -0.02 0.04 0.36 -0.75 4.13 3.75 3k4hB1 VAL 145 HB -0.07 0.03 0.16 -0.04 2.12 2.19 3k4hB1 VAL 145 HG13 -0.01 -0.00 0.01 -0.04 0.97 0.92 3k4hB1 VAL 145 HG23 -0.15 0.01 -0.05 -0.04 0.95 0.72 3k4hB1 THR 146 H 0.04 0.12 -0.43 -0.55 8.28 7.46 3k4hB1 THR 146 HA 0.12 -0.00 0.42 -0.75 4.39 4.18 3k4hB1 THR 146 HB -0.02 0.25 -0.10 -0.04 4.32 4.41 3k4hB1 THR 146 HG23 0.08 0.06 -0.09 -0.04 1.22 1.23 3k4hB1 ARG 147 H 0.02 0.32 -0.12 -0.55 8.46 8.12 3k4hB1 ARG 147 HA 0.01 0.05 0.31 -0.75 4.34 3.96 3k4hB1 ARG 147 HB2 0.03 -0.03 0.16 -0.04 1.90 2.01 3k4hB1 ARG 147 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 3k4hB1 ARG 147 HG2 -0.02 -0.04 0.02 -0.04 1.67 1.60 3k4hB1 ARG 147 HG3 -0.02 0.27 -0.01 -0.04 1.67 1.87 3k4hB1 ARG 147 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 3k4hB1 ARG 147 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3k4hB1 ASP 148 H 0.04 0.67 -0.14 -0.55 8.40 8.43 3k4hB1 ASP 148 HA 0.12 0.06 0.42 -0.75 4.63 4.47 3k4hB1 ASP 148 HB2 0.04 0.05 0.08 -0.04 2.71 2.84 3k4hB1 ASP 148 HB3 0.11 -0.16 -0.08 -0.04 2.70 2.53 3k4hB1 ARG 149 H 0.04 0.53 -0.06 -0.55 8.46 8.42 3k4hB1 ARG 149 HA 0.06 0.02 0.41 -0.75 4.34 4.07 3k4hB1 ARG 149 HB2 0.10 0.05 0.14 -0.04 1.90 2.15 3k4hB1 ARG 149 HB3 0.17 0.01 0.02 -0.04 1.80 1.97 3k4hB1 ARG 149 HG2 -0.31 -0.01 0.03 -0.04 1.67 1.33 3k4hB1 ARG 149 HG3 -0.16 -0.07 0.05 -0.04 1.67 1.45 3k4hB1 ARG 149 HD2 -0.30 -0.00 -0.04 -0.04 3.22 2.84 3k4hB1 ARG 149 HD3 -0.95 -0.00 0.02 -0.04 3.22 2.25 3k4hB1 LEU 150 H 0.08 0.55 -0.30 -0.55 8.37 8.14 3k4hB1 LEU 150 HA -0.56 0.02 0.45 -0.75 4.35 3.50 3k4hB1 LEU 150 HB2 -0.15 0.11 0.10 -0.04 1.64 1.66 3k4hB1 LEU 150 HB3 -0.14 0.06 0.07 -0.04 1.64 1.59 3k4hB1 LEU 150 HG -0.99 -0.07 -0.04 -0.04 1.64 0.50 3k4hB1 LEU 150 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3k4hB1 LEU 150 HD23 -0.55 0.00 -0.05 -0.04 0.89 0.25 3k4hB1 ALA 151 H 0.01 0.51 -0.03 -0.55 8.40 8.35 3k4hB1 ALA 151 HA 0.02 0.01 0.26 -0.75 4.34 3.87 3k4hB1 ALA 151 HB3 0.17 -0.02 0.10 -0.04 1.41 1.62 3k4hB1 GLY 152 H -0.04 0.61 -0.15 -0.55 8.43 8.30 3k4hB1 GLY 152 HA2 -1.09 -0.05 0.24 -0.51 4.01 2.60 3k4hB1 GLY 152 HA3 -0.39 0.04 0.26 -0.51 4.01 3.41 3k4hB1 SER 154 HA -0.02 -0.08 0.27 -0.75 4.49 3.91 3k4hB1 SER 154 HB2 -0.08 -0.03 0.02 -0.04 3.95 3.81 3k4hB1 SER 154 HB3 -0.04 0.05 -0.02 -0.04 3.93 3.88 3k4hB1 ASP 155 H -0.01 0.59 -1.07 -0.55 8.40 7.36 3k4hB1 ASP 155 HA 0.03 0.05 0.72 -0.75 4.63 4.68 3k4hB1 ASP 155 HB2 0.04 0.19 0.17 -0.04 2.71 3.07 3k4hB1 ASP 155 HB3 0.10 -0.09 -0.01 -0.04 2.70 2.67 3k4hB1 ALA 156 H -0.02 0.53 0.40 -0.55 8.40 8.76 3k4hB1 ALA 156 HA 0.02 0.04 0.42 -0.75 4.34 4.06 3k4hB1 ALA 156 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3k4hB1 LEU 157 H 0.01 0.15 -0.34 -0.55 8.37 7.65 3k4hB1 LEU 157 HA 0.02 0.06 0.46 -0.75 4.35 4.13 3k4hB1 LEU 157 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 3k4hB1 LEU 157 HB3 0.01 0.17 -0.19 -0.04 1.64 1.60 3k4hB1 LEU 157 HG 0.03 -0.02 -0.18 -0.04 1.64 1.43 3k4hB1 LEU 157 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.82 3k4hB1 LEU 157 HD23 0.05 0.00 -0.13 -0.04 0.89 0.76 3k4hB1 LYS 158 H 0.01 0.29 -0.35 -0.55 8.42 7.81 3k4hB1 LYS 158 HA 0.00 0.11 0.24 -0.75 4.32 3.92 3k4hB1 LYS 158 HB2 0.01 0.28 0.31 -0.04 1.87 2.43 3k4hB1 LYS 158 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 3k4hB1 LYS 158 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 3k4hB1 LYS 158 HG3 -0.00 0.00 0.07 -0.04 1.46 1.49 3k4hB1 LYS 158 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3k4hB1 LYS 158 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 3k4hB1 LYS 158 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3k4hB1 LYS 158 HE3 0.01 0.17 -0.04 -0.04 2.99 3.08 3k4hB1 LEU 159 H 0.02 0.60 -0.14 -0.55 8.37 8.30 3k4hB1 LEU 159 HA 0.02 -0.01 0.49 -0.75 4.35 4.09 3k4hB1 LEU 159 HB2 0.03 0.06 0.07 -0.04 1.64 1.76 3k4hB1 LEU 159 HB3 0.03 -0.07 0.02 -0.04 1.64 1.58 3k4hB1 LEU 159 HG 0.04 0.35 0.04 -0.04 1.64 2.03 3k4hB1 LEU 159 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.87 3k4hB1 LEU 159 HD23 0.03 -0.04 -0.04 -0.04 0.89 0.80 3k4hB1 ALA 160 H 0.02 0.40 -0.34 -0.55 8.40 7.93 3k4hB1 ALA 160 HA 0.01 -0.03 0.54 -0.75 4.34 4.11 3k4hB1 ALA 160 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 3k4hB1 ASP 161 H 0.01 0.37 -0.28 -0.55 8.40 7.95 3k4hB1 ASP 161 HA 0.00 0.04 0.30 -0.75 4.63 4.21 3k4hB1 ASP 161 HB2 0.01 0.11 -0.23 -0.04 2.71 2.56 3k4hB1 ASP 161 HB3 0.00 -0.03 0.24 -0.04 2.70 2.87 3k4hB1 ILE 162 H 0.01 0.11 -0.21 -0.55 8.25 7.61 3k4hB1 ILE 162 HA 0.00 0.07 0.59 -0.75 4.18 4.09 3k4hB1 ILE 162 HB 0.02 -0.12 0.03 -0.04 1.89 1.78 3k4hB1 ILE 162 HG12 0.03 -0.03 0.01 -0.04 1.49 1.45 3k4hB1 ILE 162 HG13 0.02 0.09 0.06 -0.04 1.21 1.34 3k4hB1 ILE 162 HG23 0.03 0.03 0.09 -0.04 0.93 1.04 3k4hB1 ILE 162 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.54 3k4hB1 VAL 163 H -0.02 0.20 0.18 -0.55 8.24 8.05 3k4hB1 VAL 163 HA -0.03 0.17 0.82 -0.75 4.13 4.34 3k4hB1 VAL 163 HB -0.07 -0.03 0.02 -0.04 2.12 2.01 3k4hB1 VAL 163 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 3k4hB1 VAL 163 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.85 3k4hB1 LEU 164 H -0.05 0.20 0.12 -0.55 8.37 8.09 3k4hB1 LEU 164 HA -0.12 0.29 1.11 -0.75 4.35 4.87 3k4hB1 LEU 164 HB2 -0.02 0.05 0.02 -0.04 1.64 1.64 3k4hB1 LEU 164 HB3 -0.04 -0.05 0.05 -0.04 1.64 1.55 3k4hB1 LEU 164 HG 0.03 -0.09 0.06 -0.04 1.64 1.59 3k4hB1 LEU 164 HD13 0.06 0.05 -0.05 -0.04 0.93 0.95 3k4hB1 LEU 164 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 3k4hB1 PRO 165 HA -0.14 0.16 0.25 -0.51 4.44 4.20 3k4hB1 PRO 165 HB2 -0.11 -0.56 0.10 -0.04 2.28 1.66 3k4hB1 PRO 165 HB3 -0.31 0.18 0.10 -0.04 2.02 1.94 3k4hB1 PRO 165 HG2 -0.14 -0.38 0.24 -0.04 2.03 1.71 3k4hB1 PRO 165 HG3 -1.90 0.23 0.07 -0.04 2.03 0.38 3k4hB1 PRO 165 HD2 -0.32 0.23 0.40 -0.04 3.68 3.95 3k4hB1 PRO 165 HD3 -0.53 0.28 0.12 -0.04 3.65 3.48 3k4hB1 LYS 166 H -0.04 0.08 -0.04 -0.55 8.42 7.87 3k4hB1 LYS 166 HA -0.04 0.03 0.35 -0.75 4.32 3.91 3k4hB1 LYS 166 HB2 -0.05 0.75 1.04 -0.04 1.87 3.58 3k4hB1 LYS 166 HB3 -0.03 -0.03 0.02 -0.04 1.79 1.71 3k4hB1 LYS 166 HG2 -0.05 -0.07 0.14 -0.04 1.46 1.44 3k4hB1 LYS 166 HG3 -0.04 0.02 0.07 -0.04 1.46 1.47 3k4hB1 LYS 166 HD2 -0.03 0.04 0.04 -0.04 1.69 1.70 3k4hB1 LYS 166 HD3 -0.04 -0.05 0.05 -0.04 1.68 1.60 3k4hB1 LYS 166 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 3k4hB1 LYS 166 HE3 -0.03 -0.05 0.02 -0.04 2.99 2.89 3k4hB1 GLU 167 H -0.02 0.01 -0.35 -0.55 8.60 7.69 3k4hB1 GLU 167 HA 0.04 0.34 1.05 -0.75 4.29 4.96 3k4hB1 GLU 167 HB2 0.03 0.02 0.00 -0.04 2.09 2.10 3k4hB1 GLU 167 HB3 0.10 0.02 0.00 -0.04 1.99 2.07 3k4hB1 GLU 167 HG2 0.06 0.01 0.03 -0.04 2.34 2.40 3k4hB1 GLU 167 HG3 0.13 0.06 0.07 -0.04 2.34 2.56 3k4hB1 TYR 168 H 0.15 -0.12 0.06 -0.55 8.29 7.84 3k4hB1 TYR 168 HA 0.03 0.27 0.79 -0.75 4.56 4.89 3k4hB1 TYR 168 HB2 0.02 -0.12 0.19 -0.04 3.06 3.10 3k4hB1 TYR 168 HB3 0.05 0.04 0.31 -0.04 2.98 3.34 3k4hB1 TYR 168 HD2 0.02 0.16 -0.33 -0.04 7.15 6.95 3k4hB1 TYR 168 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.73 3k4hB1 ILE 169 H 0.09 0.07 -0.58 -0.55 8.25 7.27 3k4hB1 ILE 169 HA 0.22 0.21 0.87 -0.75 4.18 4.73 3k4hB1 ILE 169 HB -0.03 -0.04 0.00 -0.04 1.89 1.78 3k4hB1 ILE 169 HG12 -0.09 0.02 -0.04 -0.04 1.49 1.33 3k4hB1 ILE 169 HG13 -0.12 0.04 -0.04 -0.04 1.21 1.05 3k4hB1 ILE 169 HG23 -0.27 -0.01 -0.36 -0.04 0.93 0.25 3k4hB1 ILE 169 HD13 0.02 -0.03 -0.21 -0.04 0.88 0.62 3k4hB1 LEU 170 H 0.25 0.45 0.34 -0.55 8.37 8.87 3k4hB1 LEU 170 HA -0.29 0.23 1.01 -0.75 4.35 4.55 3k4hB1 LEU 170 HB2 0.22 -0.11 0.05 -0.04 1.64 1.76 3k4hB1 LEU 170 HB3 -0.32 -0.08 0.05 -0.04 1.64 1.25 3k4hB1 LEU 170 HG 0.07 -0.10 -0.88 -0.04 1.64 0.69 3k4hB1 LEU 170 HD13 0.18 0.01 -0.16 -0.04 0.93 0.92 3k4hB1 LEU 170 HD23 -0.04 0.11 -0.12 -0.04 0.89 0.80 3k4hB1 HIS 171 H -0.68 0.20 0.09 -0.55 8.41 7.47 3k4hB1 HIS 171 HA -0.04 0.29 0.86 -0.75 4.63 4.99 3k4hB1 HIS 171 HB2 -0.18 0.05 0.11 -0.04 3.26 3.21 3k4hB1 HIS 171 HB3 -0.10 -0.20 0.16 -0.04 3.20 3.02 3k4hB1 HIS 171 HD2 -0.04 -0.04 -0.04 -0.04 6.97 6.81 3k4hB1 HIS 171 HE1 0.38 0.00 -0.09 -0.04 7.75 8.00 3k4hB1 PHE 172 H 0.87 0.00 -0.01 -0.55 8.34 8.65 3k4hB1 PHE 172 HA -0.07 0.20 1.30 -0.75 4.62 5.30 3k4hB1 PHE 172 HB2 -0.03 -0.06 0.15 -0.04 3.15 3.17 3k4hB1 PHE 172 HB3 -0.01 0.10 -0.04 -0.04 3.06 3.07 3k4hB1 PHE 172 HD2 -0.01 0.02 0.02 -0.04 7.28 7.27 3k4hB1 PHE 172 HE2 0.00 0.07 -0.11 -0.04 7.38 7.30 3k4hB1 PHE 172 HZ -0.00 0.12 -0.06 -0.04 7.32 7.34 3k4hB1 ASP 173 H -0.18 0.04 0.09 -0.55 8.40 7.81 3k4hB1 ASP 173 HA -0.41 -0.14 0.41 -0.75 4.63 3.74 3k4hB1 ASP 173 HB2 -0.02 0.01 0.15 -0.04 2.71 2.80 3k4hB1 ASP 173 HB3 -0.03 0.04 -0.08 -0.04 2.70 2.59 3k4hB1 PHE 174 H -0.18 0.10 -0.09 -0.55 8.34 7.62 3k4hB1 PHE 174 HA 0.01 -0.06 0.31 -0.75 4.62 4.12 3k4hB1 PHE 174 HB2 0.03 0.21 -0.22 -0.04 3.15 3.13 3k4hB1 PHE 174 HB3 0.03 -0.01 0.18 -0.04 3.06 3.22 3k4hB1 PHE 174 HD2 -0.00 0.03 -0.03 -0.04 7.28 7.24 3k4hB1 PHE 174 HE2 -0.04 0.04 0.02 -0.04 7.38 7.35 3k4hB1 PHE 174 HZ -0.07 0.05 0.00 -0.04 7.32 7.27 3k4hB1 SER 175 H 0.05 0.18 -0.09 -0.55 8.46 8.05 3k4hB1 SER 175 HA 0.07 0.27 0.91 -0.75 4.49 4.98 3k4hB1 SER 175 HB2 0.02 -0.07 0.09 -0.04 3.95 3.95 3k4hB1 SER 175 HB3 0.04 0.20 -0.05 -0.04 3.93 4.08 3k4hB1 ARG 176 H 0.03 0.26 0.13 -0.55 8.46 8.32 3k4hB1 ARG 176 HA 0.00 0.19 0.44 -0.75 4.34 4.21 3k4hB1 ARG 176 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 3k4hB1 ARG 176 HB3 0.00 0.06 0.00 -0.04 1.80 1.83 3k4hB1 ARG 176 HG2 0.00 0.07 -0.04 -0.04 1.67 1.66 3k4hB1 ARG 176 HG3 0.00 0.00 0.09 -0.04 1.67 1.73 3k4hB1 ARG 176 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 3k4hB1 ARG 176 HD3 0.02 -0.05 0.04 -0.04 3.22 3.19 3k4hB1 GLU 177 H -0.01 0.06 -0.11 -0.55 8.60 7.99 3k4hB1 GLU 177 HA -0.04 0.16 0.45 -0.75 4.29 4.12 3k4hB1 GLU 177 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.13 3k4hB1 GLU 177 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.88 3k4hB1 GLU 177 HG2 -0.03 0.03 -0.06 -0.04 2.34 2.23 3k4hB1 GLU 177 HG3 -0.02 0.05 0.04 -0.04 2.34 2.37 3k4hB1 SER 178 H -0.07 -0.01 -0.27 -0.55 8.46 7.57 3k4hB1 SER 178 HA -0.32 0.09 0.44 -0.75 4.49 3.94 3k4hB1 SER 178 HB2 -0.11 0.15 0.15 -0.04 3.95 4.10 3k4hB1 SER 178 HB3 -0.08 -0.15 0.13 -0.04 3.93 3.79 3k4hB1 GLY 179 H -0.11 0.32 -0.27 -0.55 8.43 7.82 3k4hB1 GLY 179 HA2 -0.16 0.01 0.35 -0.51 4.01 3.70 3k4hB1 GLY 179 HA3 -0.08 0.11 0.22 -0.51 4.01 3.75 3k4hB1 GLN 180 H -0.11 0.24 -0.48 -0.55 8.47 7.57 3k4hB1 GLN 180 HA -0.04 0.22 0.62 -0.75 4.36 4.41 3k4hB1 GLN 180 HB2 -0.05 -0.01 0.23 -0.04 2.15 2.28 3k4hB1 GLN 180 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 3k4hB1 GLN 180 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 3k4hB1 GLN 180 HG3 -0.02 0.02 0.10 -0.04 2.39 2.45 3k4hB1 GLN 180 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3k4hB1 GLN 180 HE22 -0.02 -0.06 -0.02 -0.04 7.69 7.55 3k4hB1 GLN 181 H -0.15 0.35 -0.00 -0.55 8.47 8.12 3k4hB1 GLN 181 HA -0.03 0.10 0.32 -0.75 4.36 3.99 3k4hB1 GLN 181 HB2 -0.18 0.02 0.04 -0.04 2.15 1.99 3k4hB1 GLN 181 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3k4hB1 GLN 181 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 3k4hB1 GLN 181 HG3 -0.05 -0.02 0.03 -0.04 2.39 2.30 3k4hB1 GLN 181 HE21 -0.03 -0.11 -0.13 -0.04 6.97 6.66 3k4hB1 GLN 181 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.61 3k4hB1 ALA 182 H -0.20 0.17 -0.54 -0.55 8.40 7.28 3k4hB1 ALA 182 HA 0.12 0.11 0.59 -0.75 4.34 4.40 3k4hB1 ALA 182 HB3 -0.11 0.02 -0.02 -0.04 1.41 1.26 3k4hB1 VAL 183 H -0.05 0.30 -0.18 -0.55 8.24 7.77 3k4hB1 VAL 183 HA -0.03 0.03 0.35 -0.75 4.13 3.71 3k4hB1 VAL 183 HB -0.01 0.10 0.05 -0.04 2.12 2.22 3k4hB1 VAL 183 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 3k4hB1 VAL 183 HG23 -0.03 0.07 0.14 -0.04 0.95 1.09 3k4hB1 GLU 184 H -0.00 0.22 -0.27 -0.55 8.60 8.00 3k4hB1 GLU 184 HA 0.04 0.11 0.40 -0.75 4.29 4.09 3k4hB1 GLU 184 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 3k4hB1 GLU 184 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 3k4hB1 GLU 184 HG2 0.01 -0.13 -0.00 -0.04 2.34 2.18 3k4hB1 GLU 184 HG3 0.03 0.16 -0.17 -0.04 2.34 2.32 3k4hB1 GLU 185 H 0.03 0.09 -0.49 -0.55 8.60 7.68 3k4hB1 GLU 185 HA 0.04 0.02 0.44 -0.75 4.29 4.03 3k4hB1 GLU 185 HB2 0.09 0.11 0.19 -0.04 2.09 2.44 3k4hB1 GLU 185 HB3 0.10 0.03 0.14 -0.04 1.99 2.21 3k4hB1 GLU 185 HG2 0.06 0.04 -0.11 -0.04 2.34 2.28 3k4hB1 GLU 185 HG3 0.05 -0.03 0.04 -0.04 2.34 2.36 3k4hB1 LEU 186 H 0.01 0.49 -0.14 -0.55 8.37 8.19 3k4hB1 LEU 186 HA -0.00 0.01 0.12 -0.75 4.35 3.73 3k4hB1 LEU 186 HB2 -0.02 0.11 0.05 -0.04 1.64 1.75 3k4hB1 LEU 186 HB3 -0.08 0.01 0.10 -0.04 1.64 1.63 3k4hB1 LEU 186 HG -0.20 0.03 0.08 -0.04 1.64 1.51 3k4hB1 LEU 186 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 3k4hB1 LEU 186 HD23 -0.12 -0.05 -0.06 -0.04 0.89 0.63 3k4hB1 GLY 188 HA2 0.04 -0.13 0.30 -0.51 4.01 3.70 3k4hB1 GLY 188 HA3 0.03 0.04 0.19 -0.51 4.01 3.76 3k4hB1 LEU 189 H 0.03 0.38 0.09 -0.55 8.37 8.33 3k4hB1 LEU 189 HA 0.03 0.11 0.98 -0.75 4.35 4.73 3k4hB1 LEU 189 HB2 0.05 0.02 0.05 -0.04 1.64 1.72 3k4hB1 LEU 189 HB3 0.07 0.11 0.07 -0.04 1.64 1.86 3k4hB1 LEU 189 HG 0.04 -0.35 0.23 -0.04 1.64 1.51 3k4hB1 LEU 189 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 3k4hB1 LEU 189 HD23 0.06 -0.04 0.01 -0.04 0.89 0.88 3k4hB1 GLN 190 H 0.04 0.06 0.17 -0.55 8.47 8.19 3k4hB1 GLN 190 HA 0.03 0.07 0.08 -0.75 4.36 3.78 3k4hB1 GLN 190 HB2 0.03 -0.05 0.12 -0.04 2.15 2.21 3k4hB1 GLN 190 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 3k4hB1 GLN 190 HG2 0.02 -0.00 0.05 -0.04 2.40 2.43 3k4hB1 GLN 190 HG3 0.03 0.03 0.08 -0.04 2.39 2.48 3k4hB1 GLN 190 HE21 0.01 -0.03 0.02 -0.04 6.97 6.94 3k4hB1 GLN 190 HE22 0.01 0.00 0.03 -0.04 7.69 7.69 3k4hB1 GLN 191 H 0.07 0.02 -0.37 -0.55 8.47 7.64 3k4hB1 GLN 191 HA 0.05 0.24 1.01 -0.75 4.36 4.90 3k4hB1 GLN 191 HB2 0.15 -0.01 -0.08 -0.04 2.15 2.16 3k4hB1 GLN 191 HB3 0.07 0.03 0.01 -0.04 2.02 2.08 3k4hB1 GLN 191 HG2 0.06 -0.23 -0.04 -0.04 2.40 2.14 3k4hB1 GLN 191 HG3 0.07 -0.02 -0.02 -0.04 2.39 2.38 3k4hB1 GLN 191 HE21 0.01 0.00 -0.05 -0.04 6.97 6.90 3k4hB1 GLN 191 HE22 0.02 -0.08 -0.04 -0.04 7.69 7.55 3k4hB1 PRO 192 HA -0.07 0.26 0.88 -0.51 4.44 5.01 3k4hB1 PRO 192 HB2 -0.07 -0.04 0.05 -0.04 2.28 2.18 3k4hB1 PRO 192 HB3 -0.14 0.02 -0.00 -0.04 2.02 1.85 3k4hB1 PRO 192 HG2 0.01 -0.02 -0.05 -0.04 2.03 1.92 3k4hB1 PRO 192 HG3 -0.01 0.22 -0.28 -0.04 2.03 1.92 3k4hB1 PRO 192 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 3k4hB1 PRO 192 HD3 0.03 0.31 -0.23 -0.04 3.65 3.73 3k4hB1 PRO 193 HA 0.05 0.01 0.18 -0.51 4.44 4.17 3k4hB1 PRO 193 HB2 -0.17 0.00 0.04 -0.04 2.28 2.11 3k4hB1 PRO 193 HB3 -0.36 -0.06 -0.22 -0.04 2.02 1.34 3k4hB1 PRO 193 HG2 -0.38 -0.01 0.08 -0.04 2.03 1.68 3k4hB1 PRO 193 HG3 -0.77 0.07 0.06 -0.04 2.03 1.34 3k4hB1 PRO 193 HD2 -0.19 -0.01 0.12 -0.04 3.68 3.56 3k4hB1 PRO 193 HD3 -0.18 0.31 0.30 -0.04 3.65 4.04 3k4hB1 THR 194 H -0.09 0.07 -0.03 -0.55 8.28 7.69 3k4hB1 THR 194 HA 0.01 0.02 0.41 -0.75 4.39 4.08 3k4hB1 THR 194 HB 0.21 0.40 0.38 -0.04 4.32 5.27 3k4hB1 THR 194 HG23 0.27 0.04 0.23 -0.04 1.22 1.72 3k4hB1 ALA 195 H -0.05 0.19 -0.39 -0.55 8.40 7.61 3k4hB1 ALA 195 HA -0.31 0.16 0.47 -0.75 4.34 3.91 3k4hB1 ALA 195 HB3 -0.50 0.02 0.08 -0.04 1.41 0.97 3k4hB1 ILE 196 H -0.11 0.58 0.29 -0.55 8.25 8.46 3k4hB1 ILE 196 HA -0.05 0.20 0.78 -0.75 4.18 4.35 3k4hB1 ILE 196 HB -0.07 -0.02 -0.07 -0.04 1.89 1.70 3k4hB1 ILE 196 HG12 -0.08 -0.04 0.05 -0.04 1.49 1.39 3k4hB1 ILE 196 HG13 -0.11 0.15 -0.25 -0.04 1.21 0.96 3k4hB1 ILE 196 HG23 -0.04 0.02 -0.06 -0.04 0.93 0.81 3k4hB1 ILE 196 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 3k4hB1 ALA 198 HA -0.13 0.04 0.46 -0.75 4.34 3.96 3k4hB1 ALA 198 HB3 -0.01 -0.04 0.03 -0.04 1.41 1.34 3k4hB1 THR 199 H -0.06 0.34 0.27 -0.55 8.28 8.28 3k4hB1 THR 199 HA 0.31 0.19 0.48 -0.75 4.39 4.61 3k4hB1 THR 199 HB -0.05 -0.02 0.17 -0.04 4.32 4.38 3k4hB1 THR 199 HG23 -0.18 0.12 -0.00 -0.04 1.22 1.11 3k4hB1 ASP 200 H 0.09 0.35 -0.32 -0.55 8.40 7.98 3k4hB1 ASP 200 HA 0.02 0.16 0.74 -0.75 4.63 4.80 3k4hB1 ASP 200 HB2 0.05 0.14 -0.31 -0.04 2.71 2.54 3k4hB1 ASP 200 HB3 0.14 -0.11 -0.06 -0.04 2.70 2.62 3k4hB1 ASP 201 H 0.03 0.18 0.18 -0.55 8.40 8.24 3k4hB1 ASP 201 HA 0.03 0.19 0.46 -0.75 4.63 4.56 3k4hB1 ASP 201 HB2 0.04 0.04 0.16 -0.04 2.71 2.91 3k4hB1 ASP 201 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 3k4hB1 LEU 202 H 0.03 0.08 -0.09 -0.55 8.37 7.85 3k4hB1 LEU 202 HA 0.03 0.16 0.44 -0.75 4.35 4.23 3k4hB1 LEU 202 HB2 0.07 -0.08 -0.07 -0.04 1.64 1.52 3k4hB1 LEU 202 HB3 0.06 -0.03 -0.32 -0.04 1.64 1.31 3k4hB1 LEU 202 HG 0.05 -0.08 0.07 -0.04 1.64 1.64 3k4hB1 LEU 202 HD13 0.08 0.03 0.03 -0.04 0.93 1.03 3k4hB1 LEU 202 HD23 0.04 0.02 0.03 -0.04 0.89 0.95 3k4hB1 ILE 203 H 0.06 0.01 -0.41 -0.55 8.25 7.36 3k4hB1 ILE 203 HA 0.00 0.09 0.29 -0.75 4.18 3.80 3k4hB1 ILE 203 HB 0.04 0.10 0.02 -0.04 1.89 2.01 3k4hB1 ILE 203 HG12 0.09 -0.02 -0.10 -0.04 1.49 1.42 3k4hB1 ILE 203 HG13 0.16 -0.11 -0.09 -0.04 1.21 1.13 3k4hB1 ILE 203 HG23 -0.02 0.04 -0.20 -0.04 0.93 0.71 3k4hB1 ILE 203 HD13 0.17 -0.02 -0.20 -0.04 0.88 0.79 3k4hB1 GLY 204 H 0.02 0.48 -0.09 -0.55 8.43 8.30 3k4hB1 GLY 204 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 3k4hB1 GLY 204 HA3 0.01 0.05 0.24 -0.51 4.01 3.80 3k4hB1 LEU 205 H 0.01 0.36 -0.45 -0.55 8.37 7.75 3k4hB1 LEU 205 HA 0.01 0.11 0.51 -0.75 4.35 4.22 3k4hB1 LEU 205 HB2 0.01 0.08 0.19 -0.04 1.64 1.89 3k4hB1 LEU 205 HB3 0.01 0.01 -0.02 -0.04 1.64 1.59 3k4hB1 LEU 205 HG 0.02 0.04 -0.06 -0.04 1.64 1.60 3k4hB1 LEU 205 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 3k4hB1 LEU 205 HD23 0.01 0.04 -0.07 -0.04 0.89 0.82 3k4hB1 GLY 206 H -0.00 0.42 0.02 -0.55 8.43 8.32 3k4hB1 GLY 206 HA2 -0.01 0.04 0.51 -0.51 4.01 4.03 3k4hB1 GLY 206 HA3 -0.02 0.14 0.33 -0.51 4.01 3.95 3k4hB1 VAL 207 H -0.02 0.23 -0.53 -0.55 8.24 7.37 3k4hB1 VAL 207 HA -0.03 0.20 0.66 -0.75 4.13 4.21 3k4hB1 VAL 207 HB -0.02 0.03 0.09 -0.04 2.12 2.18 3k4hB1 VAL 207 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 3k4hB1 VAL 207 HG23 -0.04 -0.02 -0.04 -0.04 0.95 0.81 3k4hB1 LEU 208 H -0.00 0.34 -0.10 -0.55 8.37 8.06 3k4hB1 LEU 208 HA 0.01 0.10 0.45 -0.75 4.35 4.15 3k4hB1 LEU 208 HB2 0.00 0.09 0.20 -0.04 1.64 1.89 3k4hB1 LEU 208 HB3 0.01 0.06 -0.02 -0.04 1.64 1.65 3k4hB1 LEU 208 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 3k4hB1 LEU 208 HD13 0.01 0.04 -0.07 -0.04 0.93 0.87 3k4hB1 LEU 208 HD23 0.02 0.01 0.05 -0.04 0.89 0.93 3k4hB1 SER 209 H 0.00 0.33 -0.18 -0.55 8.46 8.07 3k4hB1 SER 209 HA 0.01 0.14 0.63 -0.75 4.49 4.52 3k4hB1 SER 209 HB2 0.00 -0.02 0.11 -0.04 3.95 3.99 3k4hB1 SER 209 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 3k4hB1 ALA 210 H 0.00 0.35 -0.27 -0.55 8.40 7.94 3k4hB1 ALA 210 HA 0.01 0.05 0.61 -0.75 4.34 4.26 3k4hB1 ALA 210 HB3 -0.00 0.02 0.20 -0.04 1.41 1.59 3k4hB1 LEU 211 H 0.03 0.22 -0.50 -0.55 8.37 7.58 3k4hB1 LEU 211 HA 0.16 0.17 0.83 -0.75 4.35 4.76 3k4hB1 LEU 211 HB2 0.17 -0.04 0.06 -0.04 1.64 1.78 3k4hB1 LEU 211 HB3 0.05 0.01 -0.04 -0.04 1.64 1.61 3k4hB1 LEU 211 HG 0.02 0.45 0.16 -0.04 1.64 2.23 3k4hB1 LEU 211 HD13 0.06 0.01 -0.20 -0.04 0.93 0.76 3k4hB1 LEU 211 HD23 -0.03 -0.05 -0.13 -0.04 0.89 0.63 3k4hB1 SER 212 H 0.04 0.15 -0.23 -0.55 8.46 7.88 3k4hB1 SER 212 HA 0.04 0.16 0.81 -0.75 4.49 4.75 3k4hB1 SER 212 HB2 0.02 0.17 0.25 -0.04 3.95 4.35 3k4hB1 SER 212 HB3 0.02 0.03 0.21 -0.04 3.93 4.15 3k4hB1 LYS 213 H 0.03 0.50 -0.06 -0.55 8.42 8.33 3k4hB1 LYS 213 HA 0.01 0.02 0.33 -0.75 4.32 3.92 3k4hB1 LYS 213 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 3k4hB1 LYS 213 HB3 0.02 0.11 0.05 -0.04 1.79 1.92 3k4hB1 LYS 213 HG2 0.01 0.03 0.10 -0.04 1.46 1.55 3k4hB1 LYS 213 HG3 0.00 -0.05 0.07 -0.04 1.46 1.44 3k4hB1 LYS 213 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 3k4hB1 LYS 213 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3k4hB1 LYS 213 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 3k4hB1 LYS 213 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3k4hB1 LYS 214 H 0.06 -0.00 -0.82 -0.55 8.42 7.10 3k4hB1 LYS 214 HA -0.01 0.17 0.84 -0.75 4.32 4.57 3k4hB1 LYS 214 HB2 0.21 -0.01 0.04 -0.04 1.87 2.07 3k4hB1 LYS 214 HB3 0.11 0.00 0.02 -0.04 1.79 1.88 3k4hB1 LYS 214 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 3k4hB1 LYS 214 HG3 0.08 0.14 -0.05 -0.04 1.46 1.58 3k4hB1 LYS 214 HD2 0.21 0.03 -0.08 -0.04 1.69 1.81 3k4hB1 LYS 214 HD3 0.12 -0.02 -0.02 -0.04 1.68 1.73 3k4hB1 LYS 214 HE2 0.06 -0.06 -0.10 -0.04 2.99 2.85 3k4hB1 LYS 214 HE3 0.07 0.11 -0.01 -0.04 2.99 3.13 3k4hB1 GLY 215 H -0.02 0.36 -0.27 -0.55 8.43 7.95 3k4hB1 GLY 215 HA2 -0.07 0.02 0.27 -0.51 4.01 3.72 3k4hB1 GLY 215 HA3 -0.18 0.04 0.47 -0.51 4.01 3.83 3k4hB1 PHE 216 H 0.08 0.52 0.13 -0.55 8.34 8.52 3k4hB1 PHE 216 HA 0.00 0.12 0.85 -0.75 4.62 4.84 3k4hB1 PHE 216 HB2 -0.00 0.06 0.07 -0.04 3.15 3.25 3k4hB1 PHE 216 HB3 0.00 -0.08 -0.13 -0.04 3.06 2.82 3k4hB1 PHE 216 HD2 0.00 -0.06 -0.07 -0.04 7.28 7.11 3k4hB1 PHE 216 HE2 0.00 0.01 -0.08 -0.04 7.38 7.27 3k4hB1 PHE 216 HZ 0.00 0.01 -0.08 -0.04 7.32 7.21 3k4hB1 VAL 217 H 0.16 0.17 0.09 -0.55 8.24 8.10 3k4hB1 VAL 217 HA 0.07 0.21 0.87 -0.75 4.13 4.53 3k4hB1 VAL 217 HB 0.06 -0.04 0.13 -0.04 2.12 2.22 3k4hB1 VAL 217 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.80 3k4hB1 VAL 217 HG23 0.02 0.02 -0.10 -0.04 0.95 0.85 3k4hB1 VAL 218 H 0.05 0.27 0.19 -0.55 8.24 8.20 3k4hB1 VAL 218 HA 0.04 0.20 0.72 -0.75 4.13 4.33 3k4hB1 VAL 218 HB 0.03 0.02 0.13 -0.04 2.12 2.25 3k4hB1 VAL 218 HG13 0.01 0.08 0.04 -0.04 0.97 1.06 3k4hB1 VAL 218 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 3k4hB1 PRO 219 HA 0.03 0.26 0.46 -0.51 4.44 4.68 3k4hB1 PRO 219 HB2 0.04 0.06 -0.03 -0.04 2.28 2.30 3k4hB1 PRO 219 HB3 0.04 -0.08 0.12 -0.04 2.02 2.05 3k4hB1 PRO 219 HG2 0.03 0.02 0.05 -0.04 2.03 2.09 3k4hB1 PRO 219 HG3 0.03 -0.01 0.06 -0.04 2.03 2.07 3k4hB1 PRO 219 HD2 0.03 0.10 0.52 -0.04 3.68 4.29 3k4hB1 PRO 219 HD3 0.02 0.25 -0.02 -0.04 3.65 3.87 3k4hB1 LYS 220 H 0.04 0.12 -0.16 -0.55 8.42 7.87 3k4hB1 LYS 220 HA 0.04 0.07 0.10 -0.75 4.32 3.78 3k4hB1 LYS 220 HB2 0.04 0.02 -0.03 -0.04 1.87 1.85 3k4hB1 LYS 220 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 3k4hB1 LYS 220 HG2 0.03 0.02 -0.05 -0.04 1.46 1.42 3k4hB1 LYS 220 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.42 3k4hB1 LYS 220 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 3k4hB1 LYS 220 HD3 0.03 -0.11 -0.07 -0.04 1.68 1.49 3k4hB1 LYS 220 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3k4hB1 LYS 220 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 3k4hB1 ASP 221 H 0.06 0.67 0.06 -0.55 8.40 8.65 3k4hB1 ASP 221 HA 0.06 0.14 0.86 -0.75 4.63 4.93 3k4hB1 ASP 221 HB2 0.13 -0.08 0.01 -0.04 2.71 2.74 3k4hB1 ASP 221 HB3 0.16 0.01 0.01 -0.04 2.70 2.83 3k4hB1 VAL 222 H 0.04 0.13 -0.11 -0.55 8.24 7.75 3k4hB1 VAL 222 HA 0.01 0.21 0.80 -0.75 4.13 4.39 3k4hB1 VAL 222 HB -0.05 -0.05 -0.13 -0.04 2.12 1.86 3k4hB1 VAL 222 HG13 -0.10 -0.02 -0.26 -0.04 0.97 0.55 3k4hB1 VAL 222 HG23 -0.22 0.00 -0.25 -0.04 0.95 0.44 3k4hB1 SER 223 H -0.03 0.42 -0.06 -0.55 8.46 8.24 3k4hB1 SER 223 HA -0.00 0.08 0.93 -0.75 4.49 4.74 3k4hB1 SER 223 HB2 -0.23 0.20 0.21 -0.04 3.95 4.09 3k4hB1 SER 223 HB3 -0.11 -0.09 -0.00 -0.04 3.93 3.69 3k4hB1 ILE 224 H -0.01 0.17 0.16 -0.55 8.25 8.02 3k4hB1 ILE 224 HA -0.05 0.28 1.15 -0.75 4.18 4.81 3k4hB1 ILE 224 HB -0.01 -0.05 0.01 -0.04 1.89 1.80 3k4hB1 ILE 224 HG12 -0.02 0.01 -0.41 -0.04 1.49 1.03 3k4hB1 ILE 224 HG13 -0.02 0.00 -0.21 -0.04 1.21 0.94 3k4hB1 ILE 224 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.62 3k4hB1 ILE 224 HD13 -0.06 0.06 -0.30 -0.04 0.88 0.54 3k4hB1 VAL 225 H -0.03 0.74 0.41 -0.55 8.24 8.81 3k4hB1 VAL 225 HA -0.04 0.13 1.20 -0.75 4.13 4.66 3k4hB1 VAL 225 HB 0.00 0.01 -0.03 -0.04 2.12 2.06 3k4hB1 VAL 225 HG13 -0.08 0.01 -0.35 -0.04 0.97 0.50 3k4hB1 VAL 225 HG23 -0.08 -0.03 -0.15 -0.04 0.95 0.65 3k4hB1 SER 226 H -0.07 0.96 0.51 -0.55 8.46 9.31 3k4hB1 SER 226 HA -0.03 0.56 1.11 -0.75 4.49 5.37 3k4hB1 SER 226 HB2 0.00 0.09 0.03 -0.04 3.95 4.03 3k4hB1 SER 226 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.82 3k4hB1 PHE 227 H 0.21 0.39 0.19 -0.55 8.34 8.58 3k4hB1 PHE 227 HA 0.00 0.02 0.76 -0.75 4.62 4.65 3k4hB1 PHE 227 HB2 -0.01 -0.04 -0.17 -0.04 3.15 2.89 3k4hB1 PHE 227 HB3 -0.01 -0.03 -0.10 -0.04 3.06 2.89 3k4hB1 PHE 227 HD2 -0.00 0.04 0.02 -0.04 7.28 7.29 3k4hB1 PHE 227 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 3k4hB1 PHE 227 HZ -0.02 0.00 -0.19 -0.04 7.32 7.07 3k4hB1 ASN 228 H 0.19 0.69 0.36 -0.55 8.53 9.22 3k4hB1 ASN 228 HA 0.13 -0.04 0.42 -0.75 4.76 4.52 3k4hB1 ASN 228 HB2 0.11 0.02 -0.91 -0.04 2.88 2.06 3k4hB1 ASN 228 HB3 0.07 -0.09 0.28 -0.04 2.79 3.01 3k4hB1 ASN 228 HD21 0.10 0.02 0.04 -0.04 7.03 7.15 3k4hB1 ASN 228 HD22 0.00 0.06 -0.01 -0.04 7.74 7.76 3k4hB1 ASN 229 H 0.04 0.23 -0.30 -0.55 8.53 7.96 3k4hB1 ASN 229 HA 0.01 -0.00 0.30 -0.75 4.76 4.32 3k4hB1 ASN 229 HB2 0.02 0.02 -0.25 -0.04 2.88 2.63 3k4hB1 ASN 229 HB3 0.03 0.07 -0.16 -0.04 2.79 2.70 3k4hB1 ASN 229 HD21 0.00 0.07 -0.07 -0.04 7.03 6.99 3k4hB1 ASN 229 HD22 0.01 -0.05 -0.35 -0.04 7.74 7.31 3k4hB1 ALA 230 H 0.03 0.08 -0.07 -0.55 8.40 7.90 3k4hB1 ALA 230 HA 0.03 0.19 0.33 -0.75 4.34 4.14 3k4hB1 ALA 230 HB3 0.03 -0.01 0.10 -0.04 1.41 1.48 3k4hB1 LEU 231 H 0.01 -0.05 -0.08 -0.55 8.37 7.71 3k4hB1 LEU 231 HA 0.01 -0.05 0.30 -0.75 4.35 3.86 3k4hB1 LEU 231 HB2 0.00 0.01 0.14 -0.04 1.64 1.75 3k4hB1 LEU 231 HB3 0.01 0.23 -0.21 -0.04 1.64 1.63 3k4hB1 LEU 231 HG 0.01 -0.12 -1.32 -0.04 1.64 0.17 3k4hB1 LEU 231 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 3k4hB1 LEU 231 HD23 0.01 0.13 0.11 -0.04 0.89 1.11 3k4hB1 LEU 232 H 0.02 0.03 -0.58 -0.55 8.37 7.29 3k4hB1 LEU 232 HA 0.02 0.24 0.53 -0.75 4.35 4.38 3k4hB1 LEU 232 HB2 0.02 -0.01 -0.19 -0.04 1.64 1.42 3k4hB1 LEU 232 HB3 0.02 0.13 0.04 -0.04 1.64 1.79 3k4hB1 LEU 232 HG 0.03 -0.23 -0.03 -0.04 1.64 1.37 3k4hB1 LEU 232 HD13 0.03 0.02 -0.01 -0.04 0.93 0.94 3k4hB1 LEU 232 HD23 0.02 -0.03 -0.29 -0.04 0.89 0.56 3k4hB1 SER 233 H 0.01 -0.36 0.10 -0.55 8.46 7.67 3k4hB1 SER 233 HA 0.01 0.19 0.29 -0.75 4.49 4.22 3k4hB1 SER 233 HB2 0.00 0.16 -0.01 -0.04 3.95 4.06 3k4hB1 SER 233 HB3 0.01 -0.36 0.13 -0.04 3.93 3.67 3k4hB1 GLU 234 H 0.00 0.01 -0.24 -0.55 8.60 7.83 3k4hB1 GLU 234 HA -0.00 0.07 0.26 -0.75 4.29 3.86 3k4hB1 GLU 234 HB2 0.00 0.05 0.02 -0.04 2.09 2.12 3k4hB1 GLU 234 HB3 -0.00 0.11 -0.06 -0.04 1.99 1.99 3k4hB1 GLU 234 HG2 -0.01 0.08 -0.01 -0.04 2.34 2.37 3k4hB1 GLU 234 HG3 -0.00 -0.09 -0.05 -0.04 2.34 2.16 3k4hB1 ILE 235 H 0.01 0.03 -0.48 -0.55 8.25 7.26 3k4hB1 ILE 235 HA 0.00 0.11 0.42 -0.75 4.18 3.96 3k4hB1 ILE 235 HB 0.01 -0.04 -0.00 -0.04 1.89 1.81 3k4hB1 ILE 235 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.40 3k4hB1 ILE 235 HG13 0.01 -0.02 0.01 -0.04 1.21 1.16 3k4hB1 ILE 235 HG23 0.01 0.01 -0.28 -0.04 0.93 0.62 3k4hB1 ILE 235 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 3k4hB1 ALA 236 H 0.01 0.20 -0.35 -0.55 8.40 7.72 3k4hB1 ALA 236 HA 0.01 -0.03 0.02 -0.75 4.34 3.58 3k4hB1 ALA 236 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 3k4hB1 SER 237 H 0.01 0.25 -0.19 -0.55 8.46 7.98 3k4hB1 SER 237 HA 0.01 0.02 0.41 -0.75 4.49 4.18 3k4hB1 SER 237 HB2 0.01 -0.05 -0.22 -0.04 3.95 3.65 3k4hB1 SER 237 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 3k4hB1 PRO 238 HA 0.01 0.10 0.37 -0.51 4.44 4.41 3k4hB1 PRO 238 HB2 0.01 0.57 -0.04 -0.04 2.28 2.78 3k4hB1 PRO 238 HB3 0.01 -0.05 0.17 -0.04 2.02 2.12 3k4hB1 PRO 238 HG2 0.01 -0.05 0.01 -0.04 2.03 1.96 3k4hB1 PRO 238 HG3 0.02 0.07 0.02 -0.04 2.03 2.09 3k4hB1 PRO 238 HD2 0.01 -0.00 0.19 -0.04 3.68 3.83 3k4hB1 PRO 238 HD3 0.01 0.12 0.12 -0.04 3.65 3.86 3k4hB1 PRO 239 HA 0.00 0.07 0.35 -0.51 4.44 4.35 3k4hB1 PRO 239 HB2 -0.00 -0.01 -0.18 -0.04 2.28 2.05 3k4hB1 PRO 239 HB3 -0.00 -0.08 0.03 -0.04 2.02 1.93 3k4hB1 PRO 239 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 3k4hB1 PRO 239 HG3 0.00 0.09 0.05 -0.04 2.03 2.14 3k4hB1 PRO 239 HD2 0.01 0.16 0.08 -0.04 3.68 3.89 3k4hB1 PRO 239 HD3 0.00 0.21 -0.36 -0.04 3.65 3.46 3k4hB1 LEU 240 H -0.01 -0.07 0.03 -0.55 8.37 7.78 3k4hB1 LEU 240 HA -0.00 0.16 -0.07 -0.75 4.35 3.69 3k4hB1 LEU 240 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 3k4hB1 LEU 240 HB3 -0.02 0.02 -0.27 -0.04 1.64 1.33 3k4hB1 LEU 240 HG 0.00 0.16 -0.02 -0.04 1.64 1.74 3k4hB1 LEU 240 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3k4hB1 LEU 240 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3k4hB1 SER 241 H -0.01 0.45 0.23 -0.55 8.46 8.58 3k4hB1 SER 241 HA -0.04 0.02 1.10 -0.75 4.49 4.81 3k4hB1 SER 241 HB2 -0.01 0.21 0.75 -0.04 3.95 4.86 3k4hB1 SER 241 HB3 -0.02 0.01 0.14 -0.04 3.93 4.03 3k4hB1 THR 242 H -0.08 0.55 0.25 -0.55 8.28 8.46 3k4hB1 THR 242 HA -0.11 0.52 1.24 -0.75 4.39 5.28 3k4hB1 THR 242 HB -0.03 -0.02 -0.09 -0.04 4.32 4.13 3k4hB1 THR 242 HG23 -0.01 -0.09 -0.25 -0.04 1.22 0.82 3k4hB1 VAL 243 H -0.16 0.33 0.31 -0.55 8.24 8.17 3k4hB1 VAL 243 HA -0.06 0.26 0.91 -0.75 4.13 4.49 3k4hB1 VAL 243 HB -0.12 -0.25 0.14 -0.04 2.12 1.86 3k4hB1 VAL 243 HG13 0.11 0.01 -0.20 -0.04 0.97 0.86 3k4hB1 VAL 243 HG23 -0.77 0.07 -0.17 -0.04 0.95 0.04 3k4hB1 ASP 244 H 0.04 0.87 0.38 -0.55 8.40 9.15 3k4hB1 ASP 244 HA 0.06 0.01 0.52 -0.75 4.63 4.46 3k4hB1 ASP 244 HB2 0.01 0.01 -0.02 -0.04 2.71 2.67 3k4hB1 ASP 244 HB3 0.01 0.17 0.23 -0.04 2.70 3.07 3k4hB1 VAL 245 H 0.09 0.16 0.15 -0.55 8.24 8.09 3k4hB1 VAL 245 HA 0.15 0.27 0.88 -0.75 4.13 4.67 3k4hB1 VAL 245 HB 0.11 0.04 0.10 -0.04 2.12 2.33 3k4hB1 VAL 245 HG13 0.18 0.00 -0.18 -0.04 0.97 0.93 3k4hB1 VAL 245 HG23 0.12 -0.02 0.05 -0.04 0.95 1.06 3k4hB1 ASN 246 H 0.06 0.06 -0.16 -0.55 8.53 7.94 3k4hB1 ASN 246 HA 0.05 -0.01 0.36 -0.75 4.76 4.41 3k4hB1 ASN 246 HB2 0.04 0.07 -0.07 -0.04 2.88 2.89 3k4hB1 ASN 246 HB3 0.05 0.18 -0.01 -0.04 2.79 2.97 3k4hB1 ASN 246 HD21 0.04 0.03 0.02 -0.04 7.03 7.07 3k4hB1 ASN 246 HD22 0.02 0.10 0.00 -0.04 7.74 7.83 3k4hB1 ILE 247 H 0.03 0.11 -0.06 -0.55 8.25 7.78 3k4hB1 ILE 247 HA -0.02 0.10 0.25 -0.75 4.18 3.76 3k4hB1 ILE 247 HB -0.09 0.02 0.05 -0.04 1.89 1.83 3k4hB1 ILE 247 HG12 0.05 0.01 0.04 -0.04 1.49 1.54 3k4hB1 ILE 247 HG13 0.06 -0.00 -0.06 -0.04 1.21 1.17 3k4hB1 ILE 247 HG23 -0.58 0.04 -0.10 -0.04 0.93 0.25 3k4hB1 ILE 247 HD13 0.05 -0.01 0.05 -0.04 0.88 0.93 3k4hB1 TYR 248 H 0.13 0.05 -0.19 -0.55 8.29 7.72 3k4hB1 TYR 248 HA -0.03 0.19 0.54 -0.75 4.56 4.50 3k4hB1 TYR 248 HB2 -0.02 0.03 0.11 -0.04 3.06 3.14 3k4hB1 TYR 248 HB3 -0.02 -0.09 0.06 -0.04 2.98 2.89 3k4hB1 TYR 248 HD2 -0.02 -0.02 -0.10 -0.04 7.15 6.97 3k4hB1 TYR 248 HE2 -0.05 0.06 -0.13 -0.04 6.85 6.69 3k4hB1 GLN 249 H 0.19 0.12 -0.17 -0.55 8.47 8.07 3k4hB1 GLN 249 HA 0.02 0.02 0.41 -0.75 4.36 4.05 3k4hB1 GLN 249 HB2 0.10 -0.06 0.13 -0.04 2.15 2.28 3k4hB1 GLN 249 HB3 0.05 0.09 0.03 -0.04 2.02 2.15 3k4hB1 GLN 249 HG2 0.01 0.04 0.03 -0.04 2.40 2.43 3k4hB1 GLN 249 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 3k4hB1 GLN 249 HE21 -0.46 0.04 -0.03 -0.04 6.97 6.48 3k4hB1 GLN 249 HE22 -0.14 0.01 -0.01 -0.04 7.69 7.51 3k4hB1 LEU 250 H 0.01 0.30 -0.24 -0.55 8.37 7.89 3k4hB1 LEU 250 HA 0.01 0.02 0.41 -0.75 4.35 4.04 3k4hB1 LEU 250 HB2 -0.04 0.13 0.20 -0.04 1.64 1.90 3k4hB1 LEU 250 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.55 3k4hB1 LEU 250 HG 0.06 0.12 -0.05 -0.04 1.64 1.73 3k4hB1 LEU 250 HD13 0.15 -0.04 -0.02 -0.04 0.93 0.98 3k4hB1 LEU 250 HD23 0.07 -0.03 -0.22 -0.04 0.89 0.67 3k4hB1 GLY 251 H -0.10 0.56 0.09 -0.55 8.43 8.43 3k4hB1 GLY 251 HA2 -0.08 -0.02 0.42 -0.51 4.01 3.82 3k4hB1 GLY 251 HA3 -0.13 0.21 0.48 -0.51 4.01 4.06 3k4hB1 TYR 252 H -0.09 0.64 -0.08 -0.55 8.29 8.21 3k4hB1 TYR 252 HA -0.13 0.14 0.20 -0.75 4.56 4.03 3k4hB1 TYR 252 HB2 -0.42 -0.02 0.05 -0.04 3.06 2.63 3k4hB1 TYR 252 HB3 -0.13 0.04 0.11 -0.04 2.98 2.96 3k4hB1 TYR 252 HD2 -0.08 0.01 -0.16 -0.04 7.15 6.88 3k4hB1 TYR 252 HE2 0.16 0.04 -0.12 -0.04 6.85 6.88 3k4hB1 GLU 253 H 0.03 0.69 -0.11 -0.55 8.60 8.67 3k4hB1 GLU 253 HA -0.10 0.02 0.43 -0.75 4.29 3.88 3k4hB1 GLU 253 HB2 0.03 0.20 0.14 -0.04 2.09 2.41 3k4hB1 GLU 253 HB3 -0.03 -0.02 -0.00 -0.04 1.99 1.89 3k4hB1 GLU 253 HG2 -0.02 -0.02 -0.04 -0.04 2.34 2.21 3k4hB1 GLU 253 HG3 -0.06 -0.02 0.04 -0.04 2.34 2.25 3k4hB1 ALA 254 H -0.08 0.68 -0.15 -0.55 8.40 8.30 3k4hB1 ALA 254 HA -0.09 0.01 0.44 -0.75 4.34 3.95 3k4hB1 ALA 254 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3k4hB1 ALA 255 H -0.20 0.52 -0.19 -0.55 8.40 7.98 3k4hB1 ALA 255 HA -0.16 0.00 0.35 -0.75 4.34 3.78 3k4hB1 ALA 255 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34 3k4hB1 LYS 256 H -0.76 0.49 -0.16 -0.55 8.42 7.43 3k4hB1 LYS 256 HA -1.59 0.03 0.28 -0.75 4.32 2.29 3k4hB1 LYS 256 HB2 -1.18 0.04 0.09 -0.04 1.87 0.78 3k4hB1 LYS 256 HB3 -0.45 0.05 0.11 -0.04 1.79 1.46 3k4hB1 LYS 256 HG2 -0.25 0.00 -0.17 -0.04 1.46 1.01 3k4hB1 LYS 256 HG3 -0.37 -0.00 -0.00 -0.04 1.46 1.04 3k4hB1 LYS 256 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 3k4hB1 LYS 256 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.53 3k4hB1 LYS 256 HE2 0.24 0.01 -0.03 -0.04 2.99 3.18 3k4hB1 LYS 256 HE3 0.19 -0.04 -0.03 -0.04 2.99 3.07 3k4hB1 ALA 257 H -0.29 0.49 -0.27 -0.55 8.40 7.79 3k4hB1 ALA 257 HA -0.16 -0.01 0.33 -0.75 4.34 3.75 3k4hB1 ALA 257 HB3 -0.14 0.03 0.07 -0.04 1.41 1.34 3k4hB1 LEU 258 H -0.17 0.53 -0.13 -0.55 8.37 8.05 3k4hB1 LEU 258 HA -0.13 0.03 0.28 -0.75 4.35 3.78 3k4hB1 LEU 258 HB2 -0.09 -0.00 0.01 -0.04 1.64 1.51 3k4hB1 LEU 258 HB3 -0.13 0.05 0.04 -0.04 1.64 1.55 3k4hB1 LEU 258 HG -0.11 0.01 -0.31 -0.04 1.64 1.20 3k4hB1 LEU 258 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 3k4hB1 LEU 258 HD23 -0.01 -0.04 -0.39 -0.04 0.89 0.41 3k4hB1 VAL 259 H -0.20 0.74 -0.11 -0.55 8.24 8.12 3k4hB1 VAL 259 HA -0.26 -0.00 0.32 -0.75 4.13 3.43 3k4hB1 VAL 259 HB -0.00 0.10 0.06 -0.04 2.12 2.24 3k4hB1 VAL 259 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3k4hB1 VAL 259 HG23 -0.38 0.02 -0.04 -0.04 0.95 0.50 3k4hB1 ASP 260 H -0.12 0.49 -0.33 -0.55 8.40 7.89 3k4hB1 ASP 260 HA -0.04 -0.01 0.45 -0.75 4.63 4.28 3k4hB1 ASP 260 HB2 -0.06 -0.02 0.07 -0.04 2.71 2.66 3k4hB1 ASP 260 HB3 -0.10 0.20 0.19 -0.04 2.70 2.95 3k4hB1 LYS 261 H -0.11 0.59 0.03 -0.55 8.42 8.38 3k4hB1 LYS 261 HA -0.09 -0.15 0.43 -0.75 4.32 3.76 3k4hB1 LYS 261 HB2 -0.12 0.07 0.16 -0.04 1.87 1.93 3k4hB1 LYS 261 HB3 -0.13 0.05 0.06 -0.04 1.79 1.73 3k4hB1 LYS 261 HG2 -0.14 -0.07 0.04 -0.04 1.46 1.25 3k4hB1 LYS 261 HG3 -0.12 0.17 0.14 -0.04 1.46 1.62 3k4hB1 LYS 261 HD2 -0.14 0.00 0.02 -0.04 1.69 1.53 3k4hB1 LYS 261 HD3 -0.16 -0.06 -0.04 -0.04 1.68 1.38 3k4hB1 LYS 261 HE2 -0.33 0.07 0.18 -0.04 2.99 2.87 3k4hB1 LYS 261 HE3 -0.24 -0.14 0.12 -0.04 2.99 2.69 3k4hB1 VAL 262 H -0.10 0.54 -0.30 -0.55 8.24 7.84 3k4hB1 VAL 262 HA -0.12 0.09 0.35 -0.75 4.13 3.69 3k4hB1 VAL 262 HB -0.08 0.03 0.08 -0.04 2.12 2.11 3k4hB1 VAL 262 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 3k4hB1 VAL 262 HG23 -0.13 0.04 -0.21 -0.04 0.95 0.61 3k4hB1 GLU 263 H -0.04 0.41 -0.14 -0.55 8.60 8.28 3k4hB1 GLU 263 HA 0.00 0.12 0.54 -0.75 4.29 4.20 3k4hB1 GLU 263 HB2 0.01 0.14 0.18 -0.04 2.09 2.38 3k4hB1 GLU 263 HB3 0.02 -0.08 0.03 -0.04 1.99 1.91 3k4hB1 GLU 263 HG2 0.07 -0.02 0.03 -0.04 2.34 2.38 3k4hB1 GLU 263 HG3 0.11 -0.02 -0.03 -0.04 2.34 2.36 3k4hB1 ASN 264 H -0.04 0.48 -0.01 -0.55 8.53 8.41 3k4hB1 ASN 264 HA -0.02 0.19 0.87 -0.75 4.76 5.05 3k4hB1 ASN 264 HB2 -0.03 -0.00 -0.05 -0.04 2.88 2.76 3k4hB1 ASN 264 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 3k4hB1 ASN 264 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 3k4hB1 ASN 264 HD22 -0.03 -0.03 0.00 -0.04 7.74 7.64 3k4hB1 ALA 265 H -0.05 0.27 -0.21 -0.55 8.40 7.86 3k4hB1 ALA 265 HA -0.06 0.17 0.33 -0.75 4.34 4.03 3k4hB1 ALA 265 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 3k4hB1 GLU 266 H -0.07 0.21 -0.05 -0.55 8.60 8.15 3k4hB1 GLU 266 HA -0.05 0.09 0.74 -0.75 4.29 4.32 3k4hB1 GLU 266 HB2 -0.06 0.03 -0.12 -0.04 2.09 1.89 3k4hB1 GLU 266 HB3 -0.07 0.03 0.06 -0.04 1.99 1.97 3k4hB1 GLU 266 HG2 -0.04 0.03 -0.03 -0.04 2.34 2.25 3k4hB1 GLU 266 HG3 -0.05 -0.02 -0.08 -0.04 2.34 2.14 3k4hB1 SER 267 H -0.05 0.21 0.16 -0.55 8.46 8.24 3k4hB1 SER 267 HA -0.07 0.18 0.71 -0.75 4.49 4.56 3k4hB1 SER 267 HB2 -0.04 -0.03 0.14 -0.04 3.95 3.98 3k4hB1 SER 267 HB3 -0.04 -0.04 -0.03 -0.04 3.93 3.78 3k4hB1 THR 268 H -0.05 0.00 -0.14 -0.55 8.28 7.54 3k4hB1 THR 268 HA -0.04 -0.02 0.12 -0.75 4.39 3.70 3k4hB1 THR 268 HB -0.05 0.01 -0.17 -0.04 4.32 4.07 3k4hB1 THR 268 HG23 -0.03 0.01 -0.08 -0.04 1.22 1.08 3k4hB1 ALA 269 H -0.03 0.12 0.16 -0.55 8.40 8.09 3k4hB1 ALA 269 HA -0.06 0.10 0.53 -0.75 4.34 4.15 3k4hB1 ALA 269 HB3 -0.01 0.07 -0.09 -0.04 1.41 1.34 3k4hB1 LYS 270 H -0.08 0.29 0.27 -0.55 8.42 8.34 3k4hB1 LYS 270 HA -0.07 0.11 0.84 -0.75 4.32 4.44 3k4hB1 LYS 270 HB2 -0.10 0.03 -0.15 -0.04 1.87 1.60 3k4hB1 LYS 270 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.65 3k4hB1 LYS 270 HG2 -0.07 0.03 -0.40 -0.04 1.46 0.98 3k4hB1 LYS 270 HG3 -0.09 0.00 0.05 -0.04 1.46 1.38 3k4hB1 LYS 270 HD2 -0.10 -0.04 -0.16 -0.04 1.69 1.35 3k4hB1 LYS 270 HD3 -0.07 -0.03 -0.12 -0.04 1.68 1.42 3k4hB1 LYS 270 HE2 -0.07 0.00 -0.13 -0.04 2.99 2.76 3k4hB1 LYS 270 HE3 -0.09 0.07 -0.06 -0.04 2.99 2.87 3k4hB1 CYS 271 H -0.16 0.15 0.17 -0.55 8.50 8.10 3k4hB1 CYS 271 HA -0.66 0.21 0.95 -0.75 4.58 4.33 3k4hB1 CYS 271 HB2 -0.63 0.04 0.01 -0.04 2.97 2.35 3k4hB1 CYS 271 HB3 -0.23 -0.04 0.11 -0.04 2.97 2.76 3k4hB1 ILE 272 H -0.28 0.79 0.40 -0.55 8.25 8.61 3k4hB1 ILE 272 HA -0.10 0.14 0.89 -0.75 4.18 4.36 3k4hB1 ILE 272 HB -0.09 -0.07 0.09 -0.04 1.89 1.78 3k4hB1 ILE 272 HG12 -0.10 0.02 -0.12 -0.04 1.49 1.25 3k4hB1 ILE 272 HG13 -0.15 -0.01 -0.23 -0.04 1.21 0.78 3k4hB1 ILE 272 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 3k4hB1 ILE 272 HD13 -0.11 0.01 -0.09 -0.04 0.88 0.65 3k4hB1 ILE 273 H -0.05 0.24 0.12 -0.55 8.25 8.01 3k4hB1 ILE 273 HA -0.01 0.20 0.93 -0.75 4.18 4.55 3k4hB1 ILE 273 HB -0.01 0.02 0.05 -0.04 1.89 1.92 3k4hB1 ILE 273 HG12 -0.07 0.03 -0.42 -0.04 1.49 0.99 3k4hB1 ILE 273 HG13 -0.00 -0.01 -0.16 -0.04 1.21 1.01 3k4hB1 ILE 273 HG23 0.05 -0.03 -0.27 -0.04 0.93 0.64 3k4hB1 ILE 273 HD13 0.02 -0.01 -0.29 -0.04 0.88 0.56 3k4hB1 ILE 274 H 0.04 0.79 0.42 -0.55 8.25 8.95 3k4hB1 ILE 274 HA 0.03 0.15 0.66 -0.75 4.18 4.26 3k4hB1 ILE 274 HB 0.05 -0.01 0.07 -0.04 1.89 1.95 3k4hB1 ILE 274 HG12 0.03 -0.09 -0.37 -0.04 1.49 1.02 3k4hB1 ILE 274 HG13 0.03 0.03 -0.08 -0.04 1.21 1.15 3k4hB1 ILE 274 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 3k4hB1 ILE 274 HD13 0.01 0.01 -0.28 -0.04 0.88 0.58 3k4hB1 PRO 275 HA 0.07 -0.00 0.50 -0.51 4.44 4.49 3k4hB1 PRO 275 HB2 -0.02 0.09 -0.02 -0.04 2.28 2.29 3k4hB1 PRO 275 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 3k4hB1 PRO 275 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 3k4hB1 PRO 275 HG3 -0.00 0.06 0.08 -0.04 2.03 2.14 3k4hB1 PRO 275 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 3k4hB1 PRO 275 HD3 0.02 0.24 0.23 -0.04 3.65 4.10 3k4hB1 HIS 276 H -0.08 0.11 0.21 -0.55 8.41 8.11 3k4hB1 HIS 276 HA 0.04 0.26 0.89 -0.75 4.63 5.07 3k4hB1 HIS 276 HB2 0.09 -0.04 0.04 -0.04 3.26 3.31 3k4hB1 HIS 276 HB3 0.08 -0.03 -0.04 -0.04 3.20 3.17 3k4hB1 HIS 276 HD2 0.03 -0.03 -0.21 -0.04 6.97 6.72 3k4hB1 HIS 276 HE1 0.06 0.01 -0.06 -0.04 7.75 7.72 3k4hB1 LYS 277 H 0.13 0.28 0.21 -0.55 8.42 8.49 3k4hB1 LYS 277 HA -0.12 0.14 0.74 -0.75 4.32 4.32 3k4hB1 LYS 277 HB2 -0.03 0.00 -0.30 -0.04 1.87 1.51 3k4hB1 LYS 277 HB3 -0.02 -0.09 -0.03 -0.04 1.79 1.61 3k4hB1 LYS 277 HG2 -0.07 0.10 0.04 -0.04 1.46 1.48 3k4hB1 LYS 277 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.30 3k4hB1 LYS 277 HD2 -0.05 -0.03 -0.19 -0.04 1.69 1.38 3k4hB1 LYS 277 HD3 -0.06 -0.05 -0.12 -0.04 1.68 1.41 3k4hB1 LYS 277 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.87 3k4hB1 LYS 277 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.91 3k4hB1 LEU 278 H -0.05 0.23 0.08 -0.55 8.37 8.08 3k4hB1 LEU 278 HA -0.06 0.11 0.80 -0.75 4.35 4.44 3k4hB1 LEU 278 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.55 3k4hB1 LEU 278 HB3 -0.09 0.02 0.21 -0.04 1.64 1.73 3k4hB1 LEU 278 HG -0.29 0.00 -0.15 -0.04 1.64 1.16 3k4hB1 LEU 278 HD13 -0.17 0.06 -0.15 -0.04 0.93 0.63 3k4hB1 LEU 278 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.55 3k4hB1 LEU 279 H -0.06 0.21 0.32 -0.55 8.37 8.29 3k4hB1 LEU 279 HA -0.08 0.11 0.79 -0.75 4.35 4.42 3k4hB1 LEU 279 HB2 -0.05 -0.09 0.03 -0.04 1.64 1.49 3k4hB1 LEU 279 HB3 -0.04 0.02 0.07 -0.04 1.64 1.65 3k4hB1 LEU 279 HG -0.04 0.03 0.05 -0.04 1.64 1.65 3k4hB1 LEU 279 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 3k4hB1 LEU 279 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.79 3k4hB1 LYS 280 H -0.08 0.17 0.08 -0.55 8.42 8.04 3k4hB1 LYS 280 HA -0.10 0.09 1.17 -0.75 4.32 4.73 3k4hB1 LYS 280 HB2 -0.10 0.03 0.09 -0.04 1.87 1.85 3k4hB1 LYS 280 HB3 -0.34 0.05 -0.17 -0.04 1.79 1.30 3k4hB1 LYS 280 HG2 -0.10 -0.04 0.11 -0.04 1.46 1.38 3k4hB1 LYS 280 HG3 -0.03 0.03 0.19 -0.04 1.46 1.61 3k4hB1 LYS 280 HD2 0.07 0.04 0.01 -0.04 1.69 1.77 3k4hB1 LYS 280 HD3 -0.22 0.02 -0.00 -0.04 1.68 1.43 3k4hB1 LYS 280 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 3k4hB1 LYS 280 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 3k4hB1 ARG 281 H -0.03 0.25 0.14 -0.55 8.46 8.27 3k4hB1 ARG 281 HA 0.00 0.29 1.19 -0.75 4.34 5.07 3k4hB1 ARG 281 HB2 -0.01 -0.16 -0.05 -0.04 1.90 1.64 3k4hB1 ARG 281 HB3 -0.00 0.13 -0.33 -0.04 1.80 1.55 3k4hB1 ARG 281 HG2 -0.00 0.00 -0.01 -0.04 1.67 1.61 3k4hB1 ARG 281 HG3 -0.00 0.07 0.08 -0.04 1.67 1.78 3k4hB1 ARG 281 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.09 3k4hB1 ARG 281 HD3 -0.02 -0.12 -0.11 -0.04 3.22 2.94 3k4hB1 GLN 282 H 0.01 -0.04 -0.43 -0.55 8.47 7.47 3k4hB1 GLN 282 HA 0.01 -0.03 -0.05 -0.75 4.36 3.54 3k4hB1 GLN 282 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.07 3k4hB1 GLN 282 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 3k4hB1 GLN 282 HG2 0.02 0.03 0.09 -0.04 2.40 2.50 3k4hB1 GLN 282 HG3 0.02 0.05 0.12 -0.04 2.39 2.54 3k4hB1 GLN 282 HE21 0.04 0.08 0.02 -0.04 6.97 7.08 3k4hB1 GLN 282 HE22 0.05 0.03 0.04 -0.04 7.69 7.77