============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 8 1.000 12.978 -5.012 -4.065 -99.200 -91.000 PHE 10 1.000 17.420 -4.114 0.712 -99.200 -91.000 HIS 28 0.900 5.508 -16.465 1.614 -99.200 -91.000 PHE 35 1.000 14.370 -12.737 10.939 -99.200 -91.000 TRP 47 1.040 11.066 -16.262 14.054 -99.200 -91.000 TRP6 47 1.020 10.231 -14.667 12.515 -99.200 -91.000 TYR 63 0.840 21.756 -7.911 21.666 -99.200 -91.000 TRP 76 1.040 17.561 -9.990 -2.180 -99.200 -91.000 TRP6 76 1.020 17.173 -8.419 -3.897 -99.200 -91.000 TRP 79 1.040 10.631 -8.709 -5.561 -99.200 -91.000 TRP6 79 1.020 8.488 -7.710 -5.497 -99.200 -91.000 HIS 93 0.900 18.130 6.298 7.230 -99.200 -91.000 TYR 98 0.840 27.067 -1.889 7.125 -99.200 -91.000 HIS 110 0.900 28.650 -16.658 9.508 -99.200 -91.000 HIS 114 0.900 31.310 -11.411 13.294 -99.200 -91.000 PHE 122 1.000 33.617 -2.723 16.468 -99.200 -91.000 PHE 163 1.000 21.585 16.941 5.857 -99.200 -91.000 HIS 203 0.900 24.698 7.436 10.207 -99.200 -91.000 TRP 223 1.040 34.426 -6.818 2.267 -99.200 -91.000 TRP6 223 1.020 32.663 -5.277 2.646 -99.200 -91.000 HIS 224 0.900 32.184 -12.874 -2.291 -99.200 -91.000 HIS 239 0.900 31.354 5.583 -3.062 -99.200 -91.000 TYR 254 0.840 33.938 9.662 9.777 -99.200 -91.000 TRP 259 1.040 16.042 7.901 2.608 -99.200 -91.000 TRP6 259 1.020 17.047 5.896 1.835 -99.200 -91.000 TYR 305 0.840 5.871 -10.653 -1.211 -99.200 -91.000 TRP 312 1.040 5.517 -2.040 -8.903 -99.200 -91.000 TRP6 312 1.020 6.728 -1.760 -6.892 -99.200 -91.000 HIS 314 0.900 7.273 -7.826 -16.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k89A1 MET 1 HA -0.01 -0.03 0.18 -0.75 4.52 3.90 3k89A1 MET 1 HB2 -0.01 -0.27 0.22 -0.04 2.15 2.05 3k89A1 MET 1 HB3 -0.00 0.01 0.08 -0.04 2.03 2.07 3k89A1 MET 1 HG2 -0.03 0.01 0.05 -0.04 2.63 2.62 3k89A1 MET 1 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.54 3k89A1 MET 1 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 3k89A1 THR 2 H 0.00 0.07 0.11 -0.55 8.28 7.91 3k89A1 THR 2 HA 0.03 0.20 0.88 -0.75 4.39 4.74 3k89A1 THR 2 HB 0.03 0.04 -0.01 -0.04 4.32 4.34 3k89A1 THR 2 HG23 0.01 -0.03 0.05 -0.04 1.22 1.21 3k89A1 GLU 3 H 0.04 0.89 0.21 -0.55 8.60 9.20 3k89A1 GLU 3 HA 0.01 0.09 0.84 -0.75 4.29 4.47 3k89A1 GLU 3 HB2 0.07 0.04 0.00 -0.04 2.09 2.16 3k89A1 GLU 3 HB3 0.05 0.10 0.06 -0.04 1.99 2.15 3k89A1 GLU 3 HG2 0.01 0.06 -0.07 -0.04 2.34 2.31 3k89A1 GLU 3 HG3 -0.04 -0.23 -0.16 -0.04 2.34 1.87 3k89A1 SER 4 H -0.01 0.20 0.15 -0.55 8.46 8.26 3k89A1 SER 4 HA -0.01 0.10 0.24 -0.75 4.49 4.07 3k89A1 SER 4 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 3k89A1 SER 4 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 3k89A1 THR 5 H -0.04 0.01 -0.29 -0.55 8.28 7.42 3k89A1 THR 5 HA -0.05 0.44 0.83 -0.75 4.39 4.85 3k89A1 THR 5 HB -0.08 -0.12 0.23 -0.04 4.32 4.31 3k89A1 THR 5 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.18 3k89A1 LEU 6 H -0.06 0.43 -0.17 -0.55 8.37 8.02 3k89A1 LEU 6 HA -0.23 0.29 0.98 -0.75 4.35 4.63 3k89A1 LEU 6 HB2 -0.23 -0.06 -0.08 -0.04 1.64 1.23 3k89A1 LEU 6 HB3 -0.03 0.09 0.05 -0.04 1.64 1.71 3k89A1 LEU 6 HG 0.10 -0.04 -0.35 -0.04 1.64 1.31 3k89A1 LEU 6 HD13 -0.56 0.01 -0.13 -0.04 0.93 0.21 3k89A1 LEU 6 HD23 0.23 -0.00 -0.30 -0.04 0.89 0.78 3k89A1 ALA 7 H -0.09 0.66 0.45 -0.55 8.40 8.88 3k89A1 ALA 7 HA 0.08 0.23 0.96 -0.75 4.34 4.86 3k89A1 ALA 7 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.31 3k89A1 PHE 8 H 0.23 0.49 0.36 -0.55 8.34 8.86 3k89A1 PHE 8 HA -0.15 0.19 1.02 -0.75 4.62 4.93 3k89A1 PHE 8 HB2 0.06 0.04 0.14 -0.04 3.15 3.34 3k89A1 PHE 8 HB3 -0.46 -0.04 -0.02 -0.04 3.06 2.51 3k89A1 PHE 8 HD2 0.03 -0.05 -0.31 -0.04 7.28 6.91 3k89A1 PHE 8 HE2 -0.29 0.01 -0.09 -0.04 7.38 6.97 3k89A1 PHE 8 HZ -2.94 0.01 -0.07 -0.04 7.32 4.28 3k89A1 VAL 9 H -0.25 0.71 0.35 -0.55 8.24 8.50 3k89A1 VAL 9 HA 0.13 0.42 0.96 -0.75 4.13 4.89 3k89A1 VAL 9 HB 0.43 -0.10 -0.14 -0.04 2.12 2.27 3k89A1 VAL 9 HG13 0.24 0.00 -0.31 -0.04 0.97 0.87 3k89A1 VAL 9 HG23 0.11 -0.00 -0.26 -0.04 0.95 0.76 3k89A1 PHE 10 H 0.30 0.30 0.35 -0.55 8.34 8.73 3k89A1 PHE 10 HA 0.05 0.27 0.91 -0.75 4.62 5.09 3k89A1 PHE 10 HB2 0.05 -0.02 0.16 -0.04 3.15 3.30 3k89A1 PHE 10 HB3 0.04 0.05 0.07 -0.04 3.06 3.17 3k89A1 PHE 10 HD2 0.07 0.15 -0.01 -0.04 7.28 7.45 3k89A1 PHE 10 HE2 0.06 0.06 -0.09 -0.04 7.38 7.37 3k89A1 PHE 10 HZ -0.34 0.06 -0.09 -0.04 7.32 6.91 3k89A1 PRO 11 HA -0.09 -0.00 0.49 -0.51 4.44 4.32 3k89A1 PRO 11 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.24 3k89A1 PRO 11 HB3 -0.05 -0.07 -0.01 -0.04 2.02 1.86 3k89A1 PRO 11 HG2 0.07 0.01 -0.03 -0.04 2.03 2.04 3k89A1 PRO 11 HG3 0.04 0.19 -0.16 -0.04 2.03 2.05 3k89A1 PRO 11 HD2 0.18 0.26 0.12 -0.04 3.68 4.20 3k89A1 PRO 11 HD3 0.02 0.13 -0.11 -0.04 3.65 3.64 3k89A1 GLY 12 H -0.11 0.12 0.13 -0.55 8.43 8.02 3k89A1 GLY 12 HA2 0.03 0.20 0.82 -0.51 4.01 4.55 3k89A1 GLY 12 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 3k89A1 GLN 13 H 0.02 0.09 0.16 -0.55 8.47 8.19 3k89A1 GLN 13 HA -0.01 0.00 0.38 -0.75 4.36 3.98 3k89A1 GLN 13 HB2 0.01 -0.00 0.16 -0.04 2.15 2.28 3k89A1 GLN 13 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3k89A1 GLN 13 HG2 0.00 0.02 0.01 -0.04 2.40 2.40 3k89A1 GLN 13 HG3 -0.01 0.03 -0.10 -0.04 2.39 2.27 3k89A1 GLN 13 HE21 0.01 0.10 -0.09 -0.04 6.97 6.94 3k89A1 GLN 13 HE22 -0.00 -0.00 0.04 -0.04 7.69 7.68 3k89A1 GLY 14 H -0.02 0.10 0.18 -0.55 8.43 8.15 3k89A1 GLY 14 HA2 -0.03 0.03 0.41 -0.51 4.01 3.91 3k89A1 GLY 14 HA3 -0.06 0.21 0.88 -0.51 4.01 4.53 3k89A1 SER 15 H -0.04 0.47 -0.00 -0.55 8.46 8.35 3k89A1 SER 15 HA -0.03 0.11 0.65 -0.75 4.49 4.47 3k89A1 SER 15 HB2 -0.02 0.11 -0.02 -0.04 3.95 3.98 3k89A1 SER 15 HB3 -0.01 0.17 -0.02 -0.04 3.93 4.03 3k89A1 GLN 16 H -0.00 -0.11 -0.16 -0.55 8.47 7.65 3k89A1 GLN 16 HA 0.03 0.08 0.48 -0.75 4.36 4.19 3k89A1 GLN 16 HB2 0.02 0.05 0.01 -0.04 2.15 2.20 3k89A1 GLN 16 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 3k89A1 GLN 16 HG2 -0.00 0.03 -0.43 -0.04 2.40 1.96 3k89A1 GLN 16 HG3 0.01 0.15 -0.19 -0.04 2.39 2.31 3k89A1 GLN 16 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 3k89A1 GLN 16 HE22 -0.00 0.06 -0.08 -0.04 7.69 7.63 3k89A1 SER 17 H 0.00 0.28 0.19 -0.55 8.46 8.38 3k89A1 SER 17 HA -0.02 0.06 0.36 -0.75 4.49 4.14 3k89A1 SER 17 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 3k89A1 SER 17 HB3 -0.01 0.13 -0.05 -0.04 3.93 3.97 3k89A1 LEU 18 H -0.04 0.10 0.10 -0.55 8.37 7.98 3k89A1 LEU 18 HA -0.10 0.26 0.65 -0.75 4.35 4.40 3k89A1 LEU 18 HB2 -0.05 -0.06 0.15 -0.04 1.64 1.64 3k89A1 LEU 18 HB3 -0.08 0.12 -0.02 -0.04 1.64 1.62 3k89A1 LEU 18 HG -0.06 -0.09 0.02 -0.04 1.64 1.47 3k89A1 LEU 18 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 3k89A1 LEU 18 HD23 -0.10 0.05 -0.25 -0.04 0.89 0.55 3k89A1 GLY 19 H -0.21 0.72 0.49 -0.55 8.43 8.89 3k89A1 GLY 19 HA2 -0.24 0.00 0.38 -0.51 4.01 3.64 3k89A1 GLY 19 HA3 -0.11 0.06 0.49 -0.51 4.01 3.94 3k89A1 MET 20 H -0.11 0.45 -0.14 -0.55 8.47 8.12 3k89A1 MET 20 HA 0.01 -0.02 0.46 -0.75 4.52 4.22 3k89A1 MET 20 HB2 0.07 -0.05 0.10 -0.04 2.15 2.23 3k89A1 MET 20 HB3 0.01 0.01 0.16 -0.04 2.03 2.17 3k89A1 MET 20 HG2 -0.04 0.14 0.18 -0.04 2.63 2.87 3k89A1 MET 20 HG3 0.10 -0.02 -0.04 -0.04 2.56 2.56 3k89A1 MET 20 HE3 0.16 0.01 -0.10 -0.04 2.10 2.12 3k89A1 LEU 21 H 0.08 0.15 0.26 -0.55 8.37 8.31 3k89A1 LEU 21 HA 0.15 0.07 0.41 -0.75 4.35 4.23 3k89A1 LEU 21 HB2 0.41 0.23 0.03 -0.04 1.64 2.27 3k89A1 LEU 21 HB3 0.30 -0.06 0.16 -0.04 1.64 1.99 3k89A1 LEU 21 HG 0.26 -0.06 -0.24 -0.04 1.64 1.55 3k89A1 LEU 21 HD13 0.42 0.02 -0.01 -0.04 0.93 1.32 3k89A1 LEU 21 HD23 0.16 0.01 0.01 -0.04 0.89 1.02 3k89A1 ALA 22 H 0.05 0.53 -0.29 -0.55 8.40 8.15 3k89A1 ALA 22 HA 0.30 0.06 0.24 -0.75 4.34 4.19 3k89A1 ALA 22 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3k89A1 GLU 23 H 0.08 0.08 -0.10 -0.55 8.60 8.11 3k89A1 GLU 23 HA 0.05 0.14 0.35 -0.75 4.29 4.07 3k89A1 GLU 23 HB2 0.05 -0.06 0.15 -0.04 2.09 2.20 3k89A1 GLU 23 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 3k89A1 GLU 23 HG2 0.03 0.07 0.03 -0.04 2.34 2.42 3k89A1 GLU 23 HG3 0.03 -0.04 0.04 -0.04 2.34 2.33 3k89A1 LEU 24 H 0.10 0.05 -0.13 -0.55 8.37 7.83 3k89A1 LEU 24 HA 0.08 0.09 0.55 -0.75 4.35 4.32 3k89A1 LEU 24 HB2 0.11 0.02 0.08 -0.04 1.64 1.80 3k89A1 LEU 24 HB3 0.07 0.05 -0.07 -0.04 1.64 1.65 3k89A1 LEU 24 HG 0.07 -0.18 -0.12 -0.04 1.64 1.38 3k89A1 LEU 24 HD13 0.05 0.06 -0.15 -0.04 0.93 0.85 3k89A1 LEU 24 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.73 3k89A1 SER 25 H 0.14 0.54 -0.22 -0.55 8.46 8.38 3k89A1 SER 25 HA -0.03 0.05 0.45 -0.75 4.49 4.21 3k89A1 SER 25 HB2 -0.04 -0.00 0.07 -0.04 3.95 3.94 3k89A1 SER 25 HB3 0.22 0.18 0.13 -0.04 3.93 4.42 3k89A1 GLU 26 H 0.05 0.37 -0.20 -0.55 8.60 8.28 3k89A1 GLU 26 HA -0.01 0.01 0.39 -0.75 4.29 3.92 3k89A1 GLU 26 HB2 0.01 0.16 0.14 -0.04 2.09 2.36 3k89A1 GLU 26 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.93 3k89A1 GLU 26 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 3k89A1 GLU 26 HG3 0.07 0.18 0.09 -0.04 2.34 2.63 3k89A1 LEU 27 H -0.07 0.26 -0.42 -0.55 8.37 7.59 3k89A1 LEU 27 HA -0.20 0.11 0.71 -0.75 4.35 4.21 3k89A1 LEU 27 HB2 -0.39 0.08 0.10 -0.04 1.64 1.39 3k89A1 LEU 27 HB3 -0.54 -0.03 0.10 -0.04 1.64 1.13 3k89A1 LEU 27 HG -0.06 0.11 0.05 -0.04 1.64 1.70 3k89A1 LEU 27 HD13 -0.00 -0.04 0.01 -0.04 0.93 0.86 3k89A1 LEU 27 HD23 -0.08 -0.00 -0.04 -0.04 0.89 0.73 3k89A1 HIS 28 H -0.06 0.33 -0.26 -0.55 8.41 7.88 3k89A1 HIS 28 HA -0.04 0.23 0.98 -0.75 4.63 5.05 3k89A1 HIS 28 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.23 3k89A1 HIS 28 HB3 -0.05 -0.10 0.01 -0.04 3.20 3.02 3k89A1 HIS 28 HD2 -0.03 0.01 -0.00 -0.04 6.97 6.90 3k89A1 HIS 28 HE1 -0.08 -0.04 -0.04 -0.04 7.75 7.55 3k89A1 PRO 29 HA -0.07 0.08 0.40 -0.51 4.44 4.33 3k89A1 PRO 29 HB2 -0.02 0.02 0.00 -0.04 2.28 2.25 3k89A1 PRO 29 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 3k89A1 PRO 29 HG2 -0.02 0.06 0.06 -0.04 2.03 2.10 3k89A1 PRO 29 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 3k89A1 PRO 29 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3k89A1 PRO 29 HD3 -0.03 0.33 0.07 -0.04 3.65 3.98 3k89A1 GLN 30 H 0.02 0.18 -0.29 -0.55 8.47 7.83 3k89A1 GLN 30 HA -0.01 0.03 0.37 -0.75 4.36 3.99 3k89A1 GLN 30 HB2 0.01 0.05 0.05 -0.04 2.15 2.21 3k89A1 GLN 30 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 3k89A1 GLN 30 HG2 0.02 -0.10 0.01 -0.04 2.40 2.29 3k89A1 GLN 30 HG3 0.01 0.09 -0.07 -0.04 2.39 2.37 3k89A1 GLN 30 HE21 0.02 0.23 -0.02 -0.04 6.97 7.16 3k89A1 GLN 30 HE22 -0.02 0.03 -0.17 -0.04 7.69 7.48 3k89A1 ILE 31 H -0.03 0.52 -0.30 -0.55 8.25 7.89 3k89A1 ILE 31 HA 0.05 0.03 0.29 -0.75 4.18 3.79 3k89A1 ILE 31 HB -0.15 0.10 0.14 -0.04 1.89 1.94 3k89A1 ILE 31 HG12 0.06 -0.01 -0.11 -0.04 1.49 1.40 3k89A1 ILE 31 HG13 0.03 0.04 -0.02 -0.04 1.21 1.22 3k89A1 ILE 31 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3k89A1 ILE 31 HD13 0.07 0.01 -0.28 -0.04 0.88 0.63 3k89A1 ARG 32 H -0.34 0.30 -0.01 -0.55 8.46 7.85 3k89A1 ARG 32 HA -0.62 -0.02 0.46 -0.75 4.34 3.40 3k89A1 ARG 32 HB2 -0.37 0.14 0.11 -0.04 1.90 1.73 3k89A1 ARG 32 HB3 -0.43 -0.03 0.02 -0.04 1.80 1.32 3k89A1 ARG 32 HG2 -2.49 -0.07 0.01 -0.04 1.67 -0.92 3k89A1 ARG 32 HG3 -1.43 -0.00 0.01 -0.04 1.67 0.21 3k89A1 ARG 32 HD2 -0.34 0.02 -0.04 -0.04 3.22 2.82 3k89A1 ARG 32 HD3 -0.32 0.08 -0.01 -0.04 3.22 2.92 3k89A1 GLU 33 H -0.09 0.40 -0.32 -0.55 8.60 8.04 3k89A1 GLU 33 HA -0.02 0.02 0.51 -0.75 4.29 4.04 3k89A1 GLU 33 HB2 -0.01 0.15 0.15 -0.04 2.09 2.33 3k89A1 GLU 33 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 3k89A1 GLU 33 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 3k89A1 GLU 33 HG3 -0.05 0.07 0.01 -0.04 2.34 2.33 3k89A1 THR 34 H 0.03 0.65 -0.04 -0.55 8.28 8.37 3k89A1 THR 34 HA 0.03 0.01 0.49 -0.75 4.39 4.16 3k89A1 THR 34 HB 0.08 0.14 0.18 -0.04 4.32 4.68 3k89A1 THR 34 HG23 -0.01 -0.03 -0.16 -0.04 1.22 0.99 3k89A1 PHE 35 H 0.27 0.53 -0.07 -0.55 8.34 8.52 3k89A1 PHE 35 HA 0.08 0.02 0.46 -0.75 4.62 4.43 3k89A1 PHE 35 HB2 -0.03 0.12 0.16 -0.04 3.15 3.36 3k89A1 PHE 35 HB3 0.21 -0.21 -0.01 -0.04 3.06 3.01 3k89A1 PHE 35 HD2 0.14 0.05 -0.14 -0.04 7.28 7.28 3k89A1 PHE 35 HE2 0.23 0.03 -0.09 -0.04 7.38 7.50 3k89A1 PHE 35 HZ 0.27 -0.00 -0.07 -0.04 7.32 7.47 3k89A1 ALA 36 H 0.11 0.57 -0.25 -0.55 8.40 8.27 3k89A1 ALA 36 HA 0.11 -0.07 0.40 -0.75 4.34 4.03 3k89A1 ALA 36 HB3 0.04 0.05 0.13 -0.04 1.41 1.60 3k89A1 GLU 37 H 0.05 0.51 -0.16 -0.55 8.60 8.45 3k89A1 GLU 37 HA 0.06 0.03 0.43 -0.75 4.29 4.05 3k89A1 GLU 37 HB2 0.04 0.08 0.14 -0.04 2.09 2.30 3k89A1 GLU 37 HB3 0.03 0.14 0.20 -0.04 1.99 2.32 3k89A1 GLU 37 HG2 0.05 -0.11 -0.17 -0.04 2.34 2.07 3k89A1 GLU 37 HG3 0.06 -0.01 0.05 -0.04 2.34 2.40 3k89A1 ALA 38 H 0.01 0.60 -0.08 -0.55 8.40 8.38 3k89A1 ALA 38 HA -0.04 0.01 0.35 -0.75 4.34 3.92 3k89A1 ALA 38 HB3 -0.08 0.02 0.12 -0.04 1.41 1.42 3k89A1 SER 39 H 0.06 0.58 -0.19 -0.55 8.46 8.37 3k89A1 SER 39 HA 0.05 0.02 0.43 -0.75 4.49 4.24 3k89A1 SER 39 HB2 0.09 0.17 0.20 -0.04 3.95 4.38 3k89A1 SER 39 HB3 0.09 -0.01 0.00 -0.04 3.93 3.97 3k89A1 GLU 40 H 0.04 0.45 -0.20 -0.55 8.60 8.35 3k89A1 GLU 40 HA 0.03 0.02 0.48 -0.75 4.29 4.06 3k89A1 GLU 40 HB2 0.12 0.15 0.16 -0.04 2.09 2.48 3k89A1 GLU 40 HB3 0.15 -0.03 0.03 -0.04 1.99 2.10 3k89A1 GLU 40 HG2 0.06 0.17 0.08 -0.04 2.34 2.61 3k89A1 GLU 40 HG3 0.07 -0.04 0.03 -0.04 2.34 2.36 3k89A1 GLY 41 H -0.16 0.30 -0.21 -0.55 8.43 7.82 3k89A1 GLY 41 HA2 -0.87 0.03 0.50 -0.51 4.01 3.17 3k89A1 GLY 41 HA3 -0.53 0.12 0.42 -0.51 4.01 3.51 3k89A1 ALA 42 H -0.07 0.41 -0.03 -0.55 8.40 8.17 3k89A1 ALA 42 HA -0.02 0.10 0.25 -0.75 4.34 3.92 3k89A1 ALA 42 HB3 0.01 -0.03 0.05 -0.04 1.41 1.39 3k89A1 GLY 43 H 0.00 0.48 -0.23 -0.55 8.43 8.14 3k89A1 GLY 43 HA2 0.03 0.02 0.25 -0.51 4.01 3.80 3k89A1 GLY 43 HA3 0.04 0.10 0.57 -0.51 4.01 4.20 3k89A1 VAL 44 H 0.06 0.28 -0.06 -0.55 8.24 7.96 3k89A1 VAL 44 HA 0.06 0.11 0.68 -0.75 4.13 4.23 3k89A1 VAL 44 HB 0.15 0.14 -0.26 -0.04 2.12 2.11 3k89A1 VAL 44 HG13 0.19 0.00 -0.21 -0.04 0.97 0.90 3k89A1 VAL 44 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 3k89A1 ASP 45 H 0.05 0.21 0.05 -0.55 8.40 8.16 3k89A1 ASP 45 HA 0.11 0.09 0.60 -0.75 4.63 4.68 3k89A1 ASP 45 HB2 0.06 0.12 0.11 -0.04 2.71 2.95 3k89A1 ASP 45 HB3 0.05 0.02 0.20 -0.04 2.70 2.92 3k89A1 LEU 46 H 0.19 0.31 0.20 -0.55 8.37 8.53 3k89A1 LEU 46 HA 0.15 0.10 0.27 -0.75 4.35 4.12 3k89A1 LEU 46 HB2 0.41 0.02 0.07 -0.04 1.64 2.10 3k89A1 LEU 46 HB3 0.35 0.00 -0.00 -0.04 1.64 1.94 3k89A1 LEU 46 HG 0.13 0.19 -0.00 -0.04 1.64 1.92 3k89A1 LEU 46 HD13 0.03 0.04 -0.21 -0.04 0.93 0.76 3k89A1 LEU 46 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.81 3k89A1 TRP 47 H 0.41 0.10 -0.14 -0.55 7.97 7.79 3k89A1 TRP 47 HA -0.33 0.15 0.53 -0.75 4.62 4.20 3k89A1 TRP 47 HB2 -0.11 0.01 0.07 -0.04 3.23 3.14 3k89A1 TRP 47 HB3 -0.04 -0.00 0.05 -0.04 3.23 3.19 3k89A1 TRP 47 HD1 -0.08 0.01 -0.13 -0.04 7.22 6.98 3k89A1 TRP 47 HE1 -0.09 0.05 -0.06 -0.04 10.20 10.05 3k89A1 TRP 47 HE3 -2.35 -0.04 -0.06 -0.04 7.59 5.11 3k89A1 TRP 47 HZ2 -0.11 0.04 -0.06 -0.04 7.44 7.27 3k89A1 TRP 47 HZ3 -0.56 0.03 -0.09 -0.04 7.13 6.46 3k89A1 TRP 47 HH2 -0.13 0.07 -0.35 -0.04 7.19 6.73 3k89A1 ALA 48 H 0.13 0.06 -0.22 -0.55 8.40 7.83 3k89A1 ALA 48 HA -0.12 0.06 0.30 -0.75 4.34 3.83 3k89A1 ALA 48 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 3k89A1 LEU 49 H -0.02 0.41 -0.22 -0.55 8.37 7.99 3k89A1 LEU 49 HA -0.10 0.28 0.37 -0.75 4.35 4.16 3k89A1 LEU 49 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.57 3k89A1 LEU 49 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 3k89A1 LEU 49 HG -0.05 -0.03 -0.35 -0.04 1.64 1.17 3k89A1 LEU 49 HD13 -0.14 -0.04 -0.23 -0.04 0.93 0.48 3k89A1 LEU 49 HD23 -0.08 0.01 -0.22 -0.04 0.89 0.55 3k89A1 SER 50 H -0.13 0.51 -0.20 -0.55 8.46 8.09 3k89A1 SER 50 HA -0.11 0.00 0.40 -0.75 4.49 4.03 3k89A1 SER 50 HB2 -0.10 -0.07 0.12 -0.04 3.95 3.86 3k89A1 SER 50 HB3 0.04 0.06 0.14 -0.04 3.93 4.13 3k89A1 GLN 51 H -0.48 0.45 -0.22 -0.55 8.47 7.67 3k89A1 GLN 51 HA -0.41 -0.07 0.78 -0.75 4.36 3.91 3k89A1 GLN 51 HB2 -0.53 0.06 0.08 -0.04 2.15 1.71 3k89A1 GLN 51 HB3 -0.40 -0.03 0.03 -0.04 2.02 1.58 3k89A1 GLN 51 HG2 -2.09 0.19 0.04 -0.04 2.40 0.50 3k89A1 GLN 51 HG3 -1.44 -0.04 -0.04 -0.04 2.39 0.83 3k89A1 GLN 51 HE21 -0.73 0.37 -0.23 -0.04 6.97 6.34 3k89A1 GLN 51 HE22 -1.56 -0.05 -0.15 -0.04 7.69 5.89 3k89A1 GLY 52 H -0.21 0.51 0.07 -0.55 8.43 8.25 3k89A1 GLY 52 HA2 -0.11 0.12 0.70 -0.51 4.01 4.22 3k89A1 GLY 52 HA3 -0.11 0.02 0.28 -0.51 4.01 3.69 3k89A1 GLY 53 H -0.13 0.30 -0.03 -0.55 8.43 8.02 3k89A1 GLY 53 HA2 -0.09 0.10 0.07 -0.51 4.01 3.59 3k89A1 GLY 53 HA3 -0.07 -0.04 0.67 -0.51 4.01 4.05 3k89A1 PRO 54 HA -0.06 0.16 0.45 -0.51 4.44 4.48 3k89A1 PRO 54 HB2 -0.05 -0.14 0.03 -0.04 2.28 2.07 3k89A1 PRO 54 HB3 -0.05 0.14 0.13 -0.04 2.02 2.20 3k89A1 PRO 54 HG2 -0.10 -0.14 0.12 -0.04 2.03 1.88 3k89A1 PRO 54 HG3 -0.07 0.12 0.10 -0.04 2.03 2.14 3k89A1 PRO 54 HD2 -0.11 0.11 0.20 -0.04 3.68 3.85 3k89A1 PRO 54 HD3 -0.07 0.16 0.26 -0.04 3.65 3.96 3k89A1 GLU 55 H -0.05 0.26 0.17 -0.55 8.60 8.43 3k89A1 GLU 55 HA -0.04 0.10 0.36 -0.75 4.29 3.95 3k89A1 GLU 55 HB2 -0.04 0.07 0.13 -0.04 2.09 2.21 3k89A1 GLU 55 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 3k89A1 GLU 55 HG2 -0.02 0.00 -0.07 -0.04 2.34 2.21 3k89A1 GLU 55 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 3k89A1 GLU 56 H -0.03 0.08 -0.20 -0.55 8.60 7.90 3k89A1 GLU 56 HA -0.01 0.10 0.38 -0.75 4.29 4.01 3k89A1 GLU 56 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.11 3k89A1 GLU 56 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 3k89A1 GLU 56 HG2 0.00 0.01 -0.05 -0.04 2.34 2.27 3k89A1 GLU 56 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 3k89A1 MET 57 H -0.06 0.18 -0.24 -0.55 8.47 7.81 3k89A1 MET 57 HA 0.01 0.08 0.56 -0.75 4.52 4.43 3k89A1 MET 57 HB2 -0.17 0.11 0.08 -0.04 2.15 2.13 3k89A1 MET 57 HB3 -0.44 0.01 -0.08 -0.04 2.03 1.48 3k89A1 MET 57 HG2 -0.13 0.01 0.01 -0.04 2.63 2.47 3k89A1 MET 57 HG3 -0.09 -0.06 -0.00 -0.04 2.56 2.36 3k89A1 MET 57 HE3 -0.61 0.00 -0.04 -0.04 2.10 1.41 3k89A1 LEU 58 H -0.05 0.44 -0.08 -0.55 8.37 8.13 3k89A1 LEU 58 HA 0.03 0.02 0.23 -0.75 4.35 3.87 3k89A1 LEU 58 HB2 -0.04 0.09 -0.08 -0.04 1.64 1.56 3k89A1 LEU 58 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 3k89A1 LEU 58 HG 0.00 -0.03 -0.33 -0.04 1.64 1.24 3k89A1 LEU 58 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 3k89A1 LEU 58 HD23 -0.04 0.01 -0.21 -0.04 0.89 0.61 3k89A1 ASN 59 H 0.01 0.47 -0.43 -0.55 8.53 8.03 3k89A1 ASN 59 HA 0.02 0.02 0.58 -0.75 4.76 4.63 3k89A1 ASN 59 HB2 0.01 0.13 0.04 -0.04 2.88 3.01 3k89A1 ASN 59 HB3 0.01 -0.08 0.04 -0.04 2.79 2.72 3k89A1 ASN 59 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 3k89A1 ASN 59 HD22 -0.01 -0.00 -0.09 -0.04 7.74 7.60 3k89A1 ARG 60 H 0.09 0.41 -0.34 -0.55 8.46 8.06 3k89A1 ARG 60 HA 0.03 0.04 0.68 -0.75 4.34 4.34 3k89A1 ARG 60 HB2 0.12 0.16 0.22 -0.04 1.90 2.36 3k89A1 ARG 60 HB3 0.29 -0.00 0.18 -0.04 1.80 2.23 3k89A1 ARG 60 HG2 0.06 -0.03 -0.00 -0.04 1.67 1.66 3k89A1 ARG 60 HG3 0.02 -0.09 0.10 -0.04 1.67 1.66 3k89A1 ARG 60 HD2 0.04 0.01 0.04 -0.04 3.22 3.26 3k89A1 ARG 60 HD3 0.05 0.04 0.05 -0.04 3.22 3.32 3k89A1 THR 61 H -0.01 0.18 0.20 -0.55 8.28 8.11 3k89A1 THR 61 HA -0.02 -0.00 0.14 -0.75 4.39 3.75 3k89A1 THR 61 HB -0.02 0.03 0.18 -0.04 4.32 4.47 3k89A1 THR 61 HG23 -0.06 0.01 0.02 -0.04 1.22 1.15 3k89A1 GLU 62 H -0.15 0.12 -0.20 -0.55 8.60 7.83 3k89A1 GLU 62 HA -0.23 0.06 0.53 -0.75 4.29 3.89 3k89A1 GLU 62 HB2 -0.39 0.16 0.11 -0.04 2.09 1.93 3k89A1 GLU 62 HB3 -0.26 -0.02 -0.14 -0.04 1.99 1.53 3k89A1 GLU 62 HG2 -0.43 -0.08 -0.06 -0.04 2.34 1.72 3k89A1 GLU 62 HG3 -1.50 0.07 -0.29 -0.04 2.34 0.57 3k89A1 TYR 63 H -0.12 0.41 -0.18 -0.55 8.29 7.85 3k89A1 TYR 63 HA -0.03 0.16 0.85 -0.75 4.56 4.79 3k89A1 TYR 63 HB2 -0.02 0.35 0.05 -0.04 3.06 3.40 3k89A1 TYR 63 HB3 -0.01 -0.11 -0.10 -0.04 2.98 2.72 3k89A1 TYR 63 HD2 -0.02 0.06 -0.01 -0.04 7.15 7.14 3k89A1 TYR 63 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 3k89A1 THR 64 H 0.06 0.47 -0.05 -0.55 8.28 8.21 3k89A1 THR 64 HA 0.06 0.08 0.37 -0.75 4.39 4.15 3k89A1 THR 64 HB 0.00 -0.07 -0.05 -0.04 4.32 4.16 3k89A1 THR 64 HG23 0.02 -0.05 -0.02 -0.04 1.22 1.13 3k89A1 GLN 65 H -0.04 0.55 -0.28 -0.55 8.47 8.16 3k89A1 GLN 65 HA -0.03 -0.09 0.30 -0.75 4.36 3.79 3k89A1 GLN 65 HB2 -0.12 0.26 0.06 -0.04 2.15 2.31 3k89A1 GLN 65 HB3 -0.13 -0.07 -0.03 -0.04 2.02 1.76 3k89A1 GLN 65 HG2 -0.04 -0.19 0.05 -0.04 2.40 2.18 3k89A1 GLN 65 HG3 -0.06 0.10 0.11 -0.04 2.39 2.50 3k89A1 GLN 65 HE21 -0.09 0.04 -0.15 -0.04 6.97 6.73 3k89A1 GLN 65 HE22 -0.07 -0.07 -0.02 -0.04 7.69 7.49 3k89A1 PRO 66 HA -0.06 0.01 0.48 -0.51 4.44 4.36 3k89A1 PRO 66 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.16 3k89A1 PRO 66 HB3 -0.06 0.17 0.15 -0.04 2.02 2.24 3k89A1 PRO 66 HG2 0.04 0.07 0.09 -0.04 2.03 2.20 3k89A1 PRO 66 HG3 -0.05 0.16 0.16 -0.04 2.03 2.26 3k89A1 PRO 66 HD2 -0.05 -0.07 -0.49 -0.04 3.68 3.02 3k89A1 PRO 66 HD3 -0.12 0.14 -0.16 -0.04 3.65 3.47 3k89A1 ALA 67 H 0.05 0.57 -0.34 -0.55 8.40 8.13 3k89A1 ALA 67 HA 0.12 -0.02 0.49 -0.75 4.34 4.17 3k89A1 ALA 67 HB3 0.13 0.03 0.07 -0.04 1.41 1.60 3k89A1 LEU 68 H 0.04 0.73 -0.04 -0.55 8.37 8.55 3k89A1 LEU 68 HA 0.08 0.00 0.49 -0.75 4.35 4.17 3k89A1 LEU 68 HB2 0.02 0.10 0.07 -0.04 1.64 1.80 3k89A1 LEU 68 HB3 0.05 0.04 -0.10 -0.04 1.64 1.59 3k89A1 LEU 68 HG 0.05 0.09 -0.02 -0.04 1.64 1.71 3k89A1 LEU 68 HD13 0.01 -0.06 -0.32 -0.04 0.93 0.52 3k89A1 LEU 68 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 3k89A1 LEU 69 H -0.02 0.58 -0.14 -0.55 8.37 8.25 3k89A1 LEU 69 HA -0.02 0.02 0.55 -0.75 4.35 4.14 3k89A1 LEU 69 HB2 -0.04 0.05 0.02 -0.04 1.64 1.62 3k89A1 LEU 69 HB3 -0.07 0.06 0.07 -0.04 1.64 1.67 3k89A1 LEU 69 HG -0.07 -0.06 -0.03 -0.04 1.64 1.43 3k89A1 LEU 69 HD13 -0.02 0.02 -0.28 -0.04 0.93 0.61 3k89A1 LEU 69 HD23 -0.08 0.00 -0.28 -0.04 0.89 0.49 3k89A1 ALA 70 H -0.14 0.70 -0.09 -0.55 8.40 8.32 3k89A1 ALA 70 HA -0.25 0.01 0.43 -0.75 4.34 3.78 3k89A1 ALA 70 HB3 -0.69 0.02 0.09 -0.04 1.41 0.79 3k89A1 ALA 71 H -0.12 0.48 -0.26 -0.55 8.40 7.95 3k89A1 ALA 71 HA 0.22 -0.01 0.29 -0.75 4.34 4.08 3k89A1 ALA 71 HB3 0.26 0.02 0.12 -0.04 1.41 1.77 3k89A1 GLY 72 H 0.09 0.56 -0.12 -0.55 8.43 8.41 3k89A1 GLY 72 HA2 0.28 0.09 0.45 -0.51 4.01 4.33 3k89A1 GLY 72 HA3 0.29 0.06 0.40 -0.51 4.01 4.25 3k89A1 VAL 73 H 0.04 0.59 -0.09 -0.55 8.24 8.24 3k89A1 VAL 73 HA 0.23 0.06 0.53 -0.75 4.13 4.20 3k89A1 VAL 73 HB -0.01 0.06 0.11 -0.04 2.12 2.23 3k89A1 VAL 73 HG13 0.10 -0.02 -0.07 -0.04 0.97 0.94 3k89A1 VAL 73 HG23 -0.10 0.02 0.03 -0.04 0.95 0.85 3k89A1 ALA 74 H 0.08 0.65 -0.19 -0.55 8.40 8.39 3k89A1 ALA 74 HA 0.13 -0.01 0.40 -0.75 4.34 4.11 3k89A1 ALA 74 HB3 0.19 0.00 0.08 -0.04 1.41 1.64 3k89A1 VAL 75 H 0.24 0.50 -0.17 -0.55 8.24 8.26 3k89A1 VAL 75 HA 0.17 0.01 0.40 -0.75 4.13 3.95 3k89A1 VAL 75 HB 0.28 0.11 -0.07 -0.04 2.12 2.40 3k89A1 VAL 75 HG13 0.27 -0.01 -0.06 -0.04 0.97 1.12 3k89A1 VAL 75 HG23 0.18 0.03 -0.04 -0.04 0.95 1.08 3k89A1 TRP 76 H 0.53 0.55 -0.20 -0.55 7.97 8.30 3k89A1 TRP 76 HA 0.39 0.01 0.40 -0.75 4.62 4.67 3k89A1 TRP 76 HB2 0.46 0.02 0.10 -0.04 3.23 3.77 3k89A1 TRP 76 HB3 0.20 0.09 0.22 -0.04 3.23 3.70 3k89A1 TRP 76 HD1 0.08 -0.03 -0.09 -0.04 7.22 7.13 3k89A1 TRP 76 HE1 0.04 0.08 0.01 -0.04 10.20 10.30 3k89A1 TRP 76 HE3 0.25 -0.05 -0.00 -0.04 7.59 7.74 3k89A1 TRP 76 HZ2 0.01 0.08 -0.04 -0.04 7.44 7.46 3k89A1 TRP 76 HZ3 -0.92 -0.01 -0.03 -0.04 7.13 6.14 3k89A1 TRP 76 HH2 -0.13 0.07 -0.05 -0.04 7.19 7.05 3k89A1 ARG 77 H 0.30 0.59 -0.17 -0.55 8.46 8.62 3k89A1 ARG 77 HA -0.09 0.05 0.36 -0.75 4.34 3.91 3k89A1 ARG 77 HB2 0.11 0.07 0.12 -0.04 1.90 2.16 3k89A1 ARG 77 HB3 0.05 -0.06 0.02 -0.04 1.80 1.76 3k89A1 ARG 77 HG2 0.16 0.00 0.01 -0.04 1.67 1.80 3k89A1 ARG 77 HG3 0.31 0.13 0.05 -0.04 1.67 2.12 3k89A1 ARG 77 HD2 0.11 -0.03 -0.07 -0.04 3.22 3.19 3k89A1 ARG 77 HD3 0.08 -0.03 -0.01 -0.04 3.22 3.21 3k89A1 LEU 78 H 0.10 0.42 -0.28 -0.55 8.37 8.07 3k89A1 LEU 78 HA -0.06 -0.01 0.42 -0.75 4.35 3.94 3k89A1 LEU 78 HB2 -0.10 -0.04 0.07 -0.04 1.64 1.53 3k89A1 LEU 78 HB3 0.03 0.13 0.18 -0.04 1.64 1.94 3k89A1 LEU 78 HG -0.33 0.05 -0.23 -0.04 1.64 1.09 3k89A1 LEU 78 HD13 -0.76 -0.02 -0.01 -0.04 0.93 0.10 3k89A1 LEU 78 HD23 -0.65 -0.02 -0.05 -0.04 0.89 0.13 3k89A1 TRP 79 H 0.39 0.63 -0.02 -0.55 7.97 8.42 3k89A1 TRP 79 HA 0.21 -0.01 0.36 -0.75 4.62 4.43 3k89A1 TRP 79 HB2 0.36 -0.03 0.10 -0.04 3.23 3.61 3k89A1 TRP 79 HB3 0.02 0.12 0.14 -0.04 3.23 3.47 3k89A1 TRP 79 HD1 -0.32 0.06 -0.31 -0.04 7.22 6.61 3k89A1 TRP 79 HE1 0.08 0.62 -0.29 -0.04 10.20 10.58 3k89A1 TRP 79 HE3 -0.02 -0.04 -0.01 -0.04 7.59 7.48 3k89A1 TRP 79 HZ2 0.40 0.02 -0.00 -0.04 7.44 7.82 3k89A1 TRP 79 HZ3 -0.33 -0.03 -0.07 -0.04 7.13 6.67 3k89A1 TRP 79 HH2 0.20 0.09 -0.35 -0.04 7.19 7.09 3k89A1 THR 80 H -0.12 0.57 -0.18 -0.55 8.28 8.00 3k89A1 THR 80 HA -0.20 0.12 0.30 -0.75 4.39 3.86 3k89A1 THR 80 HB -0.30 -0.03 0.04 -0.04 4.32 3.99 3k89A1 THR 80 HG23 -1.21 0.03 0.00 -0.04 1.22 0.00 3k89A1 ALA 81 H -0.09 0.49 -0.20 -0.55 8.40 8.06 3k89A1 ALA 81 HA -0.07 0.03 0.57 -0.75 4.34 4.12 3k89A1 ALA 81 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 3k89A1 GLN 82 H -0.10 0.53 -0.14 -0.55 8.47 8.21 3k89A1 GLN 82 HA -0.08 0.06 0.53 -0.75 4.36 4.12 3k89A1 GLN 82 HB2 -0.07 0.05 0.09 -0.04 2.15 2.18 3k89A1 GLN 82 HB3 -0.08 -0.05 0.15 -0.04 2.02 2.00 3k89A1 GLN 82 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.26 3k89A1 GLN 82 HG3 -0.07 0.09 0.02 -0.04 2.39 2.38 3k89A1 GLN 82 HE21 0.23 -0.04 -0.01 -0.04 6.97 7.10 3k89A1 GLN 82 HE22 0.08 0.00 -0.01 -0.04 7.69 7.72 3k89A1 ARG 83 H -0.17 0.24 -0.75 -0.55 8.46 7.22 3k89A1 ARG 83 HA -0.15 0.09 0.25 -0.75 4.34 3.78 3k89A1 ARG 83 HB2 -0.12 0.13 0.05 -0.04 1.90 1.91 3k89A1 ARG 83 HB3 -0.08 0.04 0.17 -0.04 1.80 1.88 3k89A1 ARG 83 HG2 -0.08 0.07 -0.19 -0.04 1.67 1.42 3k89A1 ARG 83 HG3 -0.06 -0.08 -0.08 -0.04 1.67 1.41 3k89A1 ARG 83 HD2 -0.05 -0.07 0.01 -0.04 3.22 3.07 3k89A1 ARG 83 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.13 3k89A1 GLY 84 H -0.64 0.44 -0.14 -0.55 8.43 7.55 3k89A1 GLY 84 HA2 -0.70 0.03 0.60 -0.51 4.01 3.43 3k89A1 GLY 84 HA3 -2.21 -0.04 0.22 -0.51 4.01 1.48 3k89A1 GLN 85 H 0.26 0.14 0.15 -0.55 8.47 8.48 3k89A1 GLN 85 HA 0.15 0.08 0.43 -0.75 4.36 4.26 3k89A1 GLN 85 HB2 0.42 -0.04 0.06 -0.04 2.15 2.55 3k89A1 GLN 85 HB3 0.20 -0.01 -0.05 -0.04 2.02 2.12 3k89A1 GLN 85 HG2 0.26 0.02 -0.02 -0.04 2.40 2.61 3k89A1 GLN 85 HG3 0.25 -0.01 0.08 -0.04 2.39 2.67 3k89A1 GLN 85 HE21 0.19 -0.05 -0.21 -0.04 6.97 6.86 3k89A1 GLN 85 HE22 0.31 0.05 -0.41 -0.04 7.69 7.59 3k89A1 ARG 86 H 0.09 0.26 0.21 -0.55 8.46 8.47 3k89A1 ARG 86 HA 0.05 0.12 0.69 -0.75 4.34 4.45 3k89A1 ARG 86 HB2 0.04 0.29 0.29 -0.04 1.90 2.48 3k89A1 ARG 86 HB3 0.06 -0.02 0.01 -0.04 1.80 1.81 3k89A1 ARG 86 HG2 0.09 -0.01 0.02 -0.04 1.67 1.74 3k89A1 ARG 86 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 3k89A1 ARG 86 HD2 0.05 -0.06 -0.02 -0.04 3.22 3.15 3k89A1 ARG 86 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 3k89A1 PRO 87 HA 0.04 0.13 0.50 -0.51 4.44 4.61 3k89A1 PRO 87 HB2 0.09 0.10 0.02 -0.04 2.28 2.45 3k89A1 PRO 87 HB3 0.13 -0.07 -0.23 -0.04 2.02 1.81 3k89A1 PRO 87 HG2 0.15 0.02 -0.05 -0.04 2.03 2.11 3k89A1 PRO 87 HG3 -0.33 -0.05 -0.01 -0.04 2.03 1.59 3k89A1 PRO 87 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 3k89A1 PRO 87 HD3 -0.41 0.22 0.15 -0.04 3.65 3.56 3k89A1 ALA 88 H 0.02 0.59 0.37 -0.55 8.40 8.84 3k89A1 ALA 88 HA 0.03 0.08 0.63 -0.75 4.34 4.33 3k89A1 ALA 88 HB3 0.00 -0.00 0.00 -0.04 1.41 1.37 3k89A1 LEU 89 H 0.04 0.24 0.17 -0.55 8.37 8.26 3k89A1 LEU 89 HA 0.03 0.26 0.72 -0.75 4.35 4.60 3k89A1 LEU 89 HB2 0.00 -0.06 -0.04 -0.04 1.64 1.50 3k89A1 LEU 89 HB3 0.01 -0.03 -0.00 -0.04 1.64 1.58 3k89A1 LEU 89 HG -0.00 0.01 -0.50 -0.04 1.64 1.11 3k89A1 LEU 89 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.77 3k89A1 LEU 89 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 3k89A1 LEU 90 H 0.04 0.60 0.32 -0.55 8.37 8.78 3k89A1 LEU 90 HA 0.15 0.30 0.99 -0.75 4.35 5.03 3k89A1 LEU 90 HB2 0.06 -0.06 -0.06 -0.04 1.64 1.53 3k89A1 LEU 90 HB3 0.26 -0.06 0.07 -0.04 1.64 1.87 3k89A1 LEU 90 HG 0.02 0.04 -0.38 -0.04 1.64 1.28 3k89A1 LEU 90 HD13 -0.20 -0.01 -0.16 -0.04 0.93 0.53 3k89A1 LEU 90 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 3k89A1 ALA 91 H 0.25 0.59 0.41 -0.55 8.40 9.10 3k89A1 ALA 91 HA 0.17 0.12 0.33 -0.75 4.34 4.20 3k89A1 ALA 91 HB3 0.14 0.01 0.03 -0.04 1.41 1.54 3k89A1 GLY 92 H 0.33 0.34 0.13 -0.55 8.43 8.68 3k89A1 GLY 92 HA2 0.30 0.02 0.48 -0.51 4.01 4.30 3k89A1 GLY 92 HA3 0.27 0.10 -0.18 -0.51 4.01 3.70 3k89A1 HIS 93 H -0.02 0.59 0.12 -0.55 8.41 8.56 3k89A1 HIS 93 HA -0.13 0.15 0.54 -0.75 4.63 4.44 3k89A1 HIS 93 HB2 -1.09 0.06 0.00 -0.04 3.26 2.19 3k89A1 HIS 93 HB3 -0.36 -0.12 0.16 -0.04 3.20 2.84 3k89A1 HIS 93 HD2 -1.30 0.05 -0.07 -0.04 6.97 5.61 3k89A1 HIS 93 HE1 -0.10 0.06 -0.07 -0.04 7.75 7.59 3k89A1 SER 94 H -0.07 0.28 0.17 -0.55 8.46 8.30 3k89A1 SER 94 HA 0.16 0.16 0.34 -0.75 4.49 4.39 3k89A1 SER 94 HB2 0.18 0.08 -0.07 -0.04 3.95 4.10 3k89A1 SER 94 HB3 0.24 -0.06 0.09 -0.04 3.93 4.17 3k89A1 LEU 95 H 0.15 0.12 0.28 -0.55 8.37 8.37 3k89A1 LEU 95 HA 0.17 0.10 0.47 -0.75 4.35 4.33 3k89A1 LEU 95 HB2 0.03 0.00 0.18 -0.04 1.64 1.81 3k89A1 LEU 95 HB3 0.06 -0.08 0.21 -0.04 1.64 1.79 3k89A1 LEU 95 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 3k89A1 LEU 95 HD13 0.04 0.01 -0.30 -0.04 0.93 0.64 3k89A1 LEU 95 HD23 -0.07 0.02 0.02 -0.04 0.89 0.81 3k89A1 GLY 96 H 0.12 0.53 -0.54 -0.55 8.43 7.99 3k89A1 GLY 96 HA2 0.12 0.10 0.11 -0.51 4.01 3.83 3k89A1 GLY 96 HA3 0.15 0.16 -0.01 -0.51 4.01 3.79 3k89A1 GLU 97 H 0.14 0.33 -0.88 -0.55 8.60 7.64 3k89A1 GLU 97 HA 0.06 0.03 0.39 -0.75 4.29 4.01 3k89A1 GLU 97 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 3k89A1 GLU 97 HB3 -0.03 0.16 -0.01 -0.04 1.99 2.06 3k89A1 GLU 97 HG2 -0.18 0.04 -0.16 -0.04 2.34 2.01 3k89A1 GLU 97 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 3k89A1 TYR 98 H 0.28 0.43 -0.25 -0.55 8.29 8.20 3k89A1 TYR 98 HA -0.03 0.07 0.51 -0.75 4.56 4.36 3k89A1 TYR 98 HB2 -0.03 0.18 0.12 -0.04 3.06 3.29 3k89A1 TYR 98 HB3 -0.05 -0.01 -0.04 -0.04 2.98 2.83 3k89A1 TYR 98 HD2 0.02 0.04 0.02 -0.04 7.15 7.19 3k89A1 TYR 98 HE2 0.10 0.02 -0.09 -0.04 6.85 6.84 3k89A1 THR 99 H 0.02 0.28 -0.17 -0.55 8.28 7.86 3k89A1 THR 99 HA -0.21 0.03 0.42 -0.75 4.39 3.87 3k89A1 THR 99 HB -0.27 0.12 0.05 -0.04 4.32 4.18 3k89A1 THR 99 HG23 -0.24 0.03 0.01 -0.04 1.22 0.97 3k89A1 ALA 100 H -0.29 0.49 -0.35 -0.55 8.40 7.70 3k89A1 ALA 100 HA -0.90 0.05 0.30 -0.75 4.34 3.04 3k89A1 ALA 100 HB3 0.01 0.05 -0.11 -0.04 1.41 1.33 3k89A1 LEU 101 H -0.18 0.39 -0.32 -0.55 8.37 7.71 3k89A1 LEU 101 HA -0.10 0.06 0.36 -0.75 4.35 3.91 3k89A1 LEU 101 HB2 -0.10 0.08 0.11 -0.04 1.64 1.70 3k89A1 LEU 101 HB3 -0.05 -0.08 -0.01 -0.04 1.64 1.45 3k89A1 LEU 101 HG -0.07 0.10 0.00 -0.04 1.64 1.63 3k89A1 LEU 101 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.72 3k89A1 LEU 101 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 3k89A1 VAL 102 H -0.22 0.49 -0.25 -0.55 8.24 7.72 3k89A1 VAL 102 HA -0.14 0.16 0.54 -0.75 4.13 3.94 3k89A1 VAL 102 HB -0.21 0.11 0.13 -0.04 2.12 2.10 3k89A1 VAL 102 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.70 3k89A1 VAL 102 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.75 3k89A1 ALA 103 H -0.54 0.56 -0.09 -0.55 8.40 7.79 3k89A1 ALA 103 HA -0.71 0.00 0.32 -0.75 4.34 3.19 3k89A1 ALA 103 HB3 -1.58 0.01 0.04 -0.04 1.41 -0.15 3k89A1 ALA 104 H -0.30 0.48 -0.28 -0.55 8.40 7.75 3k89A1 ALA 104 HA -0.08 0.10 0.52 -0.75 4.34 4.12 3k89A1 ALA 104 HB3 -0.07 -0.04 0.12 -0.04 1.41 1.37 3k89A1 GLY 105 H -0.09 0.50 -0.57 -0.55 8.43 7.72 3k89A1 GLY 105 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 3k89A1 GLY 105 HA3 0.00 0.06 0.46 -0.51 4.01 4.02 3k89A1 VAL 106 H -0.04 0.41 -0.14 -0.55 8.24 7.93 3k89A1 VAL 106 HA 0.11 0.17 0.36 -0.75 4.13 4.02 3k89A1 VAL 106 HB -0.03 -0.02 0.06 -0.04 2.12 2.10 3k89A1 VAL 106 HG13 0.21 0.01 -0.10 -0.04 0.97 1.05 3k89A1 VAL 106 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 3k89A1 LEU 107 H -0.13 0.26 -0.13 -0.55 8.37 7.83 3k89A1 LEU 107 HA -0.24 0.26 0.84 -0.75 4.35 4.45 3k89A1 LEU 107 HB2 -0.22 -0.06 -0.11 -0.04 1.64 1.22 3k89A1 LEU 107 HB3 -0.25 -0.02 -0.08 -0.04 1.64 1.26 3k89A1 LEU 107 HG -0.87 -0.04 -0.28 -0.04 1.64 0.41 3k89A1 LEU 107 HD13 -0.33 -0.02 -0.12 -0.04 0.93 0.42 3k89A1 LEU 107 HD23 -1.37 0.06 -0.03 -0.04 0.89 -0.49 3k89A1 SER 108 H -0.04 0.16 0.08 -0.55 8.46 8.11 3k89A1 SER 108 HA -0.02 0.20 0.58 -0.75 4.49 4.49 3k89A1 SER 108 HB2 0.01 -0.03 0.13 -0.04 3.95 4.03 3k89A1 SER 108 HB3 0.01 0.16 0.13 -0.04 3.93 4.18 3k89A1 LEU 109 H 0.01 0.22 0.14 -0.55 8.37 8.19 3k89A1 LEU 109 HA -0.03 0.11 0.43 -0.75 4.35 4.10 3k89A1 LEU 109 HB2 0.00 0.11 0.09 -0.04 1.64 1.80 3k89A1 LEU 109 HB3 0.02 -0.02 0.10 -0.04 1.64 1.71 3k89A1 LEU 109 HG -0.01 -0.03 -0.29 -0.04 1.64 1.26 3k89A1 LEU 109 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 3k89A1 LEU 109 HD23 -0.00 0.05 0.01 -0.04 0.89 0.90 3k89A1 HIS 110 H 0.11 0.10 -0.12 -0.55 8.41 7.96 3k89A1 HIS 110 HA -0.01 0.12 0.41 -0.75 4.63 4.40 3k89A1 HIS 110 HB2 -0.01 0.04 0.09 -0.04 3.26 3.34 3k89A1 HIS 110 HB3 -0.02 -0.08 0.06 -0.04 3.20 3.12 3k89A1 HIS 110 HD2 -0.01 0.01 -0.06 -0.04 6.97 6.86 3k89A1 HIS 110 HE1 -0.11 0.05 -0.05 -0.04 7.75 7.59 3k89A1 ASP 111 H 0.11 0.05 -0.26 -0.55 8.40 7.75 3k89A1 ASP 111 HA 0.12 0.11 0.43 -0.75 4.63 4.54 3k89A1 ASP 111 HB2 -0.05 -0.01 0.10 -0.04 2.71 2.70 3k89A1 ASP 111 HB3 -0.07 0.07 -0.02 -0.04 2.70 2.64 3k89A1 GLY 112 H -0.04 0.60 -0.23 -0.55 8.43 8.21 3k89A1 GLY 112 HA2 -0.05 0.02 0.37 -0.51 4.01 3.85 3k89A1 GLY 112 HA3 -0.06 0.08 0.22 -0.51 4.01 3.74 3k89A1 ALA 113 H -0.06 0.64 -0.16 -0.55 8.40 8.28 3k89A1 ALA 113 HA -0.08 -0.06 0.37 -0.75 4.34 3.81 3k89A1 ALA 113 HB3 -0.08 0.00 0.15 -0.04 1.41 1.44 3k89A1 HIS 114 H -0.03 0.51 -0.17 -0.55 8.41 8.17 3k89A1 HIS 114 HA -0.12 0.15 0.36 -0.75 4.63 4.26 3k89A1 HIS 114 HB2 -0.19 0.12 0.16 -0.04 3.26 3.30 3k89A1 HIS 114 HB3 -0.08 0.00 0.19 -0.04 3.20 3.26 3k89A1 HIS 114 HD2 0.01 -0.00 -0.06 -0.04 6.97 6.87 3k89A1 HIS 114 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 3k89A1 LEU 115 H -0.05 0.62 -0.19 -0.55 8.37 8.20 3k89A1 LEU 115 HA -0.24 0.02 0.28 -0.75 4.35 3.66 3k89A1 LEU 115 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 3k89A1 LEU 115 HB3 -0.04 0.07 0.13 -0.04 1.64 1.75 3k89A1 LEU 115 HG -0.03 -0.08 -0.21 -0.04 1.64 1.27 3k89A1 LEU 115 HD13 0.11 0.01 -0.07 -0.04 0.93 0.94 3k89A1 LEU 115 HD23 0.32 -0.00 -0.08 -0.04 0.89 1.09 3k89A1 VAL 116 H -0.18 0.59 -0.16 -0.55 8.24 7.94 3k89A1 VAL 116 HA -0.35 0.01 0.62 -0.75 4.13 3.65 3k89A1 VAL 116 HB -0.26 -0.13 0.02 -0.04 2.12 1.71 3k89A1 VAL 116 HG13 -0.49 0.04 -0.02 -0.04 0.97 0.46 3k89A1 VAL 116 HG23 -0.13 0.07 -0.19 -0.04 0.95 0.65 3k89A1 ARG 117 H -0.20 0.54 -0.13 -0.55 8.46 8.12 3k89A1 ARG 117 HA -0.22 0.17 0.76 -0.75 4.34 4.30 3k89A1 ARG 117 HB2 -0.13 -0.03 0.25 -0.04 1.90 1.96 3k89A1 ARG 117 HB3 -0.19 0.17 0.26 -0.04 1.80 2.00 3k89A1 ARG 117 HG2 -0.13 0.06 0.04 -0.04 1.67 1.60 3k89A1 ARG 117 HG3 -0.24 -0.17 -0.06 -0.04 1.67 1.16 3k89A1 ARG 117 HD2 -0.20 0.15 0.12 -0.04 3.22 3.25 3k89A1 ARG 117 HD3 -0.04 0.20 0.10 -0.04 3.22 3.43 3k89A1 LEU 118 H -0.39 0.59 -0.11 -0.55 8.37 7.91 3k89A1 LEU 118 HA -0.61 0.00 0.43 -0.75 4.35 3.42 3k89A1 LEU 118 HB2 -0.42 0.18 0.18 -0.04 1.64 1.53 3k89A1 LEU 118 HB3 -0.85 -0.07 0.01 -0.04 1.64 0.69 3k89A1 LEU 118 HG -0.67 0.21 0.06 -0.04 1.64 1.20 3k89A1 LEU 118 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.67 3k89A1 LEU 118 HD23 -0.24 -0.02 -0.00 -0.04 0.89 0.59 3k89A1 ARG 119 H -0.34 0.61 -0.02 -0.55 8.46 8.16 3k89A1 ARG 119 HA -0.11 0.01 0.36 -0.75 4.34 3.85 3k89A1 ARG 119 HB2 -0.24 0.10 0.11 -0.04 1.90 1.83 3k89A1 ARG 119 HB3 -0.28 0.04 0.20 -0.04 1.80 1.71 3k89A1 ARG 119 HG2 -0.11 -0.06 -0.18 -0.04 1.67 1.28 3k89A1 ARG 119 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 3k89A1 ARG 119 HD2 -0.44 0.05 -0.05 -0.04 3.22 2.74 3k89A1 ARG 119 HD3 -0.48 -0.05 -0.03 -0.04 3.22 2.63 3k89A1 GLY 120 H -0.24 0.68 -0.16 -0.55 8.43 8.16 3k89A1 GLY 120 HA2 -0.12 -0.07 0.32 -0.51 4.01 3.63 3k89A1 GLY 120 HA3 -0.18 0.07 0.15 -0.51 4.01 3.53 3k89A1 GLN 121 H -0.32 0.63 -0.14 -0.55 8.47 8.09 3k89A1 GLN 121 HA -0.14 -0.06 0.45 -0.75 4.36 3.85 3k89A1 GLN 121 HB2 -0.45 0.14 0.21 -0.04 2.15 2.01 3k89A1 GLN 121 HB3 -0.15 -0.04 0.01 -0.04 2.02 1.79 3k89A1 GLN 121 HG2 -0.18 -0.10 0.04 -0.04 2.40 2.12 3k89A1 GLN 121 HG3 -0.28 0.15 0.09 -0.04 2.39 2.31 3k89A1 GLN 121 HE21 -0.09 0.02 -0.03 -0.04 6.97 6.83 3k89A1 GLN 121 HE22 -0.17 -0.06 -0.03 -0.04 7.69 7.39 3k89A1 PHE 122 H -0.35 0.71 -0.07 -0.55 8.34 8.08 3k89A1 PHE 122 HA -0.04 0.03 0.37 -0.75 4.62 4.22 3k89A1 PHE 122 HB2 -0.04 0.09 0.11 -0.04 3.15 3.26 3k89A1 PHE 122 HB3 -0.03 -0.10 0.06 -0.04 3.06 2.96 3k89A1 PHE 122 HD2 -0.03 -0.03 -0.09 -0.04 7.28 7.09 3k89A1 PHE 122 HE2 -0.03 -0.00 -0.14 -0.04 7.38 7.17 3k89A1 PHE 122 HZ -0.02 0.01 -0.06 -0.04 7.32 7.20 3k89A1 MET 123 H 0.03 0.58 -0.14 -0.55 8.47 8.39 3k89A1 MET 123 HA 0.03 0.02 0.41 -0.75 4.52 4.23 3k89A1 MET 123 HB2 -0.04 0.07 0.13 -0.04 2.15 2.27 3k89A1 MET 123 HB3 -0.02 -0.09 -0.06 -0.04 2.03 1.82 3k89A1 MET 123 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.54 3k89A1 MET 123 HG3 0.02 0.15 0.05 -0.04 2.56 2.74 3k89A1 MET 123 HE3 -0.09 -0.02 -0.03 -0.04 2.10 1.92 3k89A1 GLN 124 H -0.03 0.58 -0.14 -0.55 8.47 8.34 3k89A1 GLN 124 HA -0.01 0.03 0.33 -0.75 4.36 3.95 3k89A1 GLN 124 HB2 -0.05 -0.05 0.13 -0.04 2.15 2.14 3k89A1 GLN 124 HB3 -0.04 0.12 0.11 -0.04 2.02 2.18 3k89A1 GLN 124 HG2 -0.02 -0.03 0.00 -0.04 2.40 2.30 3k89A1 GLN 124 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.31 3k89A1 GLN 124 HE21 -0.00 -0.09 0.03 -0.04 6.97 6.86 3k89A1 GLN 124 HE22 -0.00 0.10 0.08 -0.04 7.69 7.83 3k89A1 ALA 125 H 0.03 0.50 -0.23 -0.55 8.40 8.15 3k89A1 ALA 125 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3k89A1 ALA 125 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 3k89A1 ALA 126 H 0.03 0.30 -0.41 -0.55 8.40 7.77 3k89A1 ALA 126 HA 0.00 -0.00 0.50 -0.75 4.34 4.09 3k89A1 ALA 126 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 3k89A1 ALA 127 H 0.00 0.27 -0.49 -0.55 8.40 7.64 3k89A1 ALA 127 HA 0.00 0.14 0.78 -0.75 4.34 4.51 3k89A1 ALA 127 HB3 -0.00 -0.04 0.02 -0.04 1.41 1.35 3k89A1 PRO 128 HA 0.00 0.03 0.50 -0.51 4.44 4.46 3k89A1 PRO 128 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 3k89A1 PRO 128 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 3k89A1 PRO 128 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 3k89A1 PRO 128 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 3k89A1 PRO 128 HD2 0.00 0.02 0.13 -0.04 3.68 3.79 3k89A1 PRO 128 HD3 0.00 0.29 -0.26 -0.04 3.65 3.64 3k89A1 ALA 129 H 0.00 0.04 0.23 -0.55 8.40 8.12 3k89A1 ALA 129 HA 0.00 0.04 0.46 -0.75 4.34 4.09 3k89A1 ALA 129 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 3k89A1 GLY 130 H 0.00 0.16 0.21 -0.55 8.43 8.25 3k89A1 GLY 130 HA2 0.00 -0.02 0.43 -0.51 4.01 3.91 3k89A1 GLY 130 HA3 0.00 0.17 0.83 -0.51 4.01 4.49 3k89A1 VAL 131 H 0.00 0.68 -0.16 -0.55 8.24 8.21 3k89A1 VAL 131 HA 0.00 -0.01 0.52 -0.75 4.13 3.89 3k89A1 VAL 131 HB 0.00 0.10 0.05 -0.04 2.12 2.23 3k89A1 VAL 131 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 3k89A1 VAL 131 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 3k89A1 GLY 132 H 0.00 0.18 0.04 -0.55 8.43 8.10 3k89A1 GLY 132 HA2 0.00 0.19 0.91 -0.51 4.01 4.60 3k89A1 GLY 132 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 3k89A1 ALA 133 H 0.00 0.54 0.27 -0.55 8.40 8.66 3k89A1 ALA 133 HA 0.00 0.20 0.42 -0.75 4.34 4.20 3k89A1 ALA 133 HB3 0.00 0.01 -0.06 -0.04 1.41 1.33 3k89A1 MET 134 H 0.00 0.34 0.16 -0.55 8.47 8.42 3k89A1 MET 134 HA 0.00 0.30 0.80 -0.75 4.52 4.87 3k89A1 MET 134 HB2 0.00 -0.12 0.02 -0.04 2.15 2.02 3k89A1 MET 134 HB3 0.01 0.03 0.06 -0.04 2.03 2.09 3k89A1 MET 134 HG2 0.01 -0.09 -0.65 -0.04 2.63 1.86 3k89A1 MET 134 HG3 0.02 -0.03 -0.08 -0.04 2.56 2.42 3k89A1 MET 134 HE3 0.06 0.02 -0.13 -0.04 2.10 2.01 3k89A1 ALA 135 H -0.00 0.69 0.31 -0.55 8.40 8.84 3k89A1 ALA 135 HA -0.00 0.08 0.92 -0.75 4.34 4.58 3k89A1 ALA 135 HB3 -0.00 0.02 -0.22 -0.04 1.41 1.16 3k89A1 ALA 136 H -0.01 0.57 0.27 -0.55 8.40 8.69 3k89A1 ALA 136 HA -0.01 0.16 0.97 -0.75 4.34 4.70 3k89A1 ALA 136 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 3k89A1 VAL 137 H -0.01 0.75 0.38 -0.55 8.24 8.81 3k89A1 VAL 137 HA 0.00 0.24 0.99 -0.75 4.13 4.61 3k89A1 VAL 137 HB -0.00 -0.08 0.13 -0.04 2.12 2.13 3k89A1 VAL 137 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 3k89A1 VAL 137 HG23 -0.00 0.01 -0.21 -0.04 0.95 0.71 3k89A1 LEU 138 H 0.01 0.88 0.31 -0.55 8.37 9.02 3k89A1 LEU 138 HA 0.02 0.31 0.92 -0.75 4.35 4.84 3k89A1 LEU 138 HB2 0.01 -0.01 0.13 -0.04 1.64 1.73 3k89A1 LEU 138 HB3 0.01 0.04 0.08 -0.04 1.64 1.73 3k89A1 LEU 138 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 3k89A1 LEU 138 HD13 0.01 0.00 -0.16 -0.04 0.93 0.74 3k89A1 LEU 138 HD23 0.00 -0.05 -0.28 -0.04 0.89 0.53 3k89A1 GLY 139 H 0.03 0.68 0.38 -0.55 8.43 8.97 3k89A1 GLY 139 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 3k89A1 GLY 139 HA3 0.02 0.06 0.35 -0.51 4.01 3.93 3k89A1 ALA 140 H 0.02 0.05 -0.41 -0.55 8.40 7.52 3k89A1 ALA 140 HA 0.02 0.21 0.79 -0.75 4.34 4.60 3k89A1 ALA 140 HB3 0.02 0.00 -0.08 -0.04 1.41 1.31 3k89A1 GLU 141 H 0.03 0.17 0.14 -0.55 8.60 8.39 3k89A1 GLU 141 HA 0.04 0.16 0.76 -0.75 4.29 4.49 3k89A1 GLU 141 HB2 0.03 -0.09 0.13 -0.04 2.09 2.12 3k89A1 GLU 141 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 3k89A1 GLU 141 HG2 0.02 0.07 0.02 -0.04 2.34 2.42 3k89A1 GLU 141 HG3 0.02 0.03 0.04 -0.04 2.34 2.40 3k89A1 ASP 142 H 0.06 0.22 0.16 -0.55 8.40 8.30 3k89A1 ASP 142 HA 0.11 0.09 0.35 -0.75 4.63 4.43 3k89A1 ASP 142 HB2 0.07 -0.01 0.14 -0.04 2.71 2.87 3k89A1 ASP 142 HB3 0.15 0.07 -0.03 -0.04 2.70 2.85 3k89A1 ALA 143 H 0.05 0.10 -0.17 -0.55 8.40 7.82 3k89A1 ALA 143 HA 0.05 0.10 0.36 -0.75 4.34 4.10 3k89A1 ALA 143 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 3k89A1 VAL 144 H 0.03 0.11 -0.27 -0.55 8.24 7.56 3k89A1 VAL 144 HA 0.02 0.09 0.42 -0.75 4.13 3.91 3k89A1 VAL 144 HB 0.03 0.07 0.14 -0.04 2.12 2.32 3k89A1 VAL 144 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 3k89A1 VAL 144 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 3k89A1 VAL 145 H 0.04 0.36 -0.16 -0.55 8.24 7.92 3k89A1 VAL 145 HA 0.02 0.06 0.29 -0.75 4.13 3.75 3k89A1 VAL 145 HB 0.04 0.08 0.06 -0.04 2.12 2.27 3k89A1 VAL 145 HG13 -0.00 -0.00 -0.14 -0.04 0.97 0.78 3k89A1 VAL 145 HG23 0.02 0.04 -0.09 -0.04 0.95 0.88 3k89A1 LEU 146 H 0.06 0.55 -0.12 -0.55 8.37 8.31 3k89A1 LEU 146 HA 0.05 0.04 0.43 -0.75 4.35 4.12 3k89A1 LEU 146 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 3k89A1 LEU 146 HB3 0.07 0.01 -0.01 -0.04 1.64 1.67 3k89A1 LEU 146 HG 0.15 0.02 0.05 -0.04 1.64 1.81 3k89A1 LEU 146 HD13 0.19 0.03 -0.01 -0.04 0.93 1.10 3k89A1 LEU 146 HD23 0.14 -0.02 -0.09 -0.04 0.89 0.88 3k89A1 GLU 147 H 0.03 0.48 -0.18 -0.55 8.60 8.39 3k89A1 GLU 147 HA 0.03 0.05 0.52 -0.75 4.29 4.14 3k89A1 GLU 147 HB2 0.02 0.08 0.14 -0.04 2.09 2.29 3k89A1 GLU 147 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 3k89A1 GLU 147 HG2 0.02 0.00 -0.00 -0.04 2.34 2.31 3k89A1 GLU 147 HG3 0.02 -0.03 0.08 -0.04 2.34 2.37 3k89A1 VAL 148 H 0.02 0.52 -0.13 -0.55 8.24 8.10 3k89A1 VAL 148 HA 0.01 0.01 0.37 -0.75 4.13 3.77 3k89A1 VAL 148 HB 0.02 0.06 0.13 -0.04 2.12 2.29 3k89A1 VAL 148 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.80 3k89A1 VAL 148 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 3k89A1 CYS 149 H 0.02 0.55 -0.18 -0.55 8.50 8.35 3k89A1 CYS 149 HA 0.01 -0.03 0.33 -0.75 4.58 4.14 3k89A1 CYS 149 HB2 0.02 0.08 0.14 -0.04 2.97 3.18 3k89A1 CYS 149 HB3 0.02 0.25 -0.03 -0.04 2.97 3.17 3k89A1 ALA 150 H 0.02 0.36 -0.23 -0.55 8.40 8.01 3k89A1 ALA 150 HA 0.02 0.04 0.47 -0.75 4.34 4.11 3k89A1 ALA 150 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 3k89A1 GLU 151 H 0.01 0.44 -0.18 -0.55 8.60 8.34 3k89A1 GLU 151 HA 0.01 0.02 0.41 -0.75 4.29 3.97 3k89A1 GLU 151 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 3k89A1 GLU 151 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 3k89A1 GLU 151 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3k89A1 GLU 151 HG3 0.01 0.20 0.06 -0.04 2.34 2.58 3k89A1 ALA 152 H 0.01 0.50 -0.21 -0.55 8.40 8.16 3k89A1 ALA 152 HA 0.01 0.05 0.48 -0.75 4.34 4.12 3k89A1 ALA 152 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 3k89A1 ALA 153 H 0.01 0.38 -0.28 -0.55 8.40 7.97 3k89A1 ALA 153 HA 0.01 -0.12 0.05 -0.75 4.34 3.52 3k89A1 ALA 153 HB3 0.01 0.10 0.10 -0.04 1.41 1.59 3k89A1 GLY 154 H 0.01 0.19 -0.21 -0.55 8.43 7.87 3k89A1 GLY 154 HA2 0.01 0.03 0.31 -0.51 4.01 3.84 3k89A1 GLY 154 HA3 0.00 -0.03 0.55 -0.51 4.01 4.03 3k89A1 SER 155 H 0.00 0.10 0.23 -0.55 8.46 8.24 3k89A1 SER 155 HA 0.00 0.16 0.67 -0.75 4.49 4.57 3k89A1 SER 155 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 3k89A1 SER 155 HB3 0.00 -0.01 0.19 -0.04 3.93 4.07 3k89A1 GLN 156 H 0.00 0.58 -0.16 -0.55 8.47 8.34 3k89A1 GLN 156 HA 0.00 0.15 0.86 -0.75 4.36 4.62 3k89A1 GLN 156 HB2 0.00 0.19 0.09 -0.04 2.15 2.40 3k89A1 GLN 156 HB3 0.00 -0.22 0.23 -0.04 2.02 1.99 3k89A1 GLN 156 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 3k89A1 GLN 156 HG3 0.00 -0.07 -0.17 -0.04 2.39 2.11 3k89A1 GLN 156 HE21 0.00 -0.04 0.04 -0.04 6.97 6.93 3k89A1 GLN 156 HE22 0.00 0.06 0.05 -0.04 7.69 7.76 3k89A1 VAL 157 H 0.01 0.04 0.22 -0.55 8.24 7.96 3k89A1 VAL 157 HA 0.01 0.28 0.95 -0.75 4.13 4.62 3k89A1 VAL 157 HB 0.01 -0.14 0.21 -0.04 2.12 2.15 3k89A1 VAL 157 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 3k89A1 VAL 157 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 3k89A1 VAL 158 H 0.01 0.36 0.12 -0.55 8.24 8.19 3k89A1 VAL 158 HA 0.01 0.25 0.33 -0.75 4.13 3.97 3k89A1 VAL 158 HB 0.01 -0.05 -0.23 -0.04 2.12 1.80 3k89A1 VAL 158 HG13 0.01 0.03 -0.12 -0.04 0.97 0.85 3k89A1 VAL 158 HG23 0.00 -0.01 -0.24 -0.04 0.95 0.66 3k89A1 VAL 159 H 0.01 0.58 0.30 -0.55 8.24 8.57 3k89A1 VAL 159 HA 0.02 0.17 0.89 -0.75 4.13 4.45 3k89A1 VAL 159 HB 0.04 0.11 0.12 -0.04 2.12 2.35 3k89A1 VAL 159 HG13 0.04 -0.04 -0.13 -0.04 0.97 0.80 3k89A1 VAL 159 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 3k89A1 PRO 160 HA -0.16 0.04 0.72 -0.51 4.44 4.53 3k89A1 PRO 160 HB2 -0.61 0.01 -0.06 -0.04 2.28 1.58 3k89A1 PRO 160 HB3 -0.32 -0.03 0.07 -0.04 2.02 1.69 3k89A1 PRO 160 HG2 0.09 0.07 0.13 -0.04 2.03 2.29 3k89A1 PRO 160 HG3 0.14 0.00 0.08 -0.04 2.03 2.21 3k89A1 PRO 160 HD2 0.04 0.14 0.28 -0.04 3.68 4.10 3k89A1 PRO 160 HD3 0.01 0.11 0.13 -0.04 3.65 3.86 3k89A1 ALA 161 H -0.13 0.73 0.52 -0.55 8.40 8.97 3k89A1 ALA 161 HA 0.03 0.43 0.87 -0.75 4.34 4.92 3k89A1 ALA 161 HB3 0.05 -0.01 -0.15 -0.04 1.41 1.26 3k89A1 ASN 162 H -0.15 0.42 0.36 -0.55 8.53 8.62 3k89A1 ASN 162 HA -0.06 0.21 0.89 -0.75 4.76 5.04 3k89A1 ASN 162 HB2 0.01 -0.16 0.15 -0.04 2.88 2.84 3k89A1 ASN 162 HB3 0.13 0.00 -0.11 -0.04 2.79 2.77 3k89A1 ASN 162 HD21 0.14 -0.05 -0.13 -0.04 7.03 6.95 3k89A1 ASN 162 HD22 -0.05 0.47 -0.25 -0.04 7.74 7.87 3k89A1 PHE 163 H 0.17 0.73 0.19 -0.55 8.34 8.88 3k89A1 PHE 163 HA 0.07 0.15 0.94 -0.75 4.62 5.02 3k89A1 PHE 163 HB2 0.05 -0.05 0.28 -0.04 3.15 3.39 3k89A1 PHE 163 HB3 0.05 -0.01 0.09 -0.04 3.06 3.14 3k89A1 PHE 163 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 3k89A1 PHE 163 HE2 0.02 0.04 -0.06 -0.04 7.38 7.33 3k89A1 PHE 163 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 3k89A1 ASN 164 H 0.14 0.52 0.18 -0.55 8.53 8.83 3k89A1 ASN 164 HA 0.39 0.02 0.63 -0.75 4.76 5.05 3k89A1 ASN 164 HB2 0.10 0.10 -0.03 -0.04 2.88 3.01 3k89A1 ASN 164 HB3 0.13 0.01 -0.08 -0.04 2.79 2.81 3k89A1 ASN 164 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.91 3k89A1 ASN 164 HD22 0.01 0.04 -0.13 -0.04 7.74 7.62 3k89A1 SER 165 H 0.15 0.52 0.25 -0.55 8.46 8.83 3k89A1 SER 165 HA 0.13 0.09 0.23 -0.75 4.49 4.18 3k89A1 SER 165 HB2 0.09 0.10 0.06 -0.04 3.95 4.17 3k89A1 SER 165 HB3 0.15 0.05 -0.03 -0.04 3.93 4.06 3k89A1 PRO 166 HA 0.07 -0.04 0.65 -0.51 4.44 4.61 3k89A1 PRO 166 HB2 0.04 0.10 0.07 -0.04 2.28 2.44 3k89A1 PRO 166 HB3 0.03 -0.01 0.13 -0.04 2.02 2.13 3k89A1 PRO 166 HG2 0.02 0.21 0.11 -0.04 2.03 2.34 3k89A1 PRO 166 HG3 0.03 -0.02 0.08 -0.04 2.03 2.08 3k89A1 PRO 166 HD2 0.05 0.23 -0.03 -0.04 3.68 3.89 3k89A1 PRO 166 HD3 0.05 0.06 0.09 -0.04 3.65 3.81 3k89A1 GLY 167 H 0.06 0.10 0.19 -0.55 8.43 8.23 3k89A1 GLY 167 HA2 0.04 0.10 0.38 -0.51 4.01 4.02 3k89A1 GLY 167 HA3 0.04 0.12 0.43 -0.51 4.01 4.08 3k89A1 GLN 168 H 0.07 0.57 -0.35 -0.55 8.47 8.21 3k89A1 GLN 168 HA 0.03 0.31 0.41 -0.75 4.36 4.36 3k89A1 GLN 168 HB2 0.04 0.11 0.02 -0.04 2.15 2.28 3k89A1 GLN 168 HB3 0.07 -0.12 0.02 -0.04 2.02 1.95 3k89A1 GLN 168 HG2 0.03 -0.08 -0.37 -0.04 2.40 1.94 3k89A1 GLN 168 HG3 0.02 0.06 -0.06 -0.04 2.39 2.36 3k89A1 GLN 168 HE21 -0.00 -0.03 -0.09 -0.04 6.97 6.81 3k89A1 GLN 168 HE22 0.02 0.08 -0.08 -0.04 7.69 7.66 3k89A1 ILE 169 H 0.01 0.63 0.26 -0.55 8.25 8.60 3k89A1 ILE 169 HA -0.04 0.19 1.06 -0.75 4.18 4.63 3k89A1 ILE 169 HB -0.02 -0.02 0.10 -0.04 1.89 1.90 3k89A1 ILE 169 HG12 0.05 0.03 0.14 -0.04 1.49 1.67 3k89A1 ILE 169 HG13 0.08 -0.08 -0.23 -0.04 1.21 0.93 3k89A1 ILE 169 HG23 -0.25 0.02 -0.12 -0.04 0.93 0.55 3k89A1 ILE 169 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 3k89A1 VAL 170 H -0.09 0.48 0.37 -0.55 8.24 8.46 3k89A1 VAL 170 HA -0.03 0.35 1.16 -0.75 4.13 4.86 3k89A1 VAL 170 HB -0.01 -0.11 0.16 -0.04 2.12 2.12 3k89A1 VAL 170 HG13 0.00 0.02 -0.16 -0.04 0.97 0.78 3k89A1 VAL 170 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.79 3k89A1 ILE 171 H -0.03 0.62 0.34 -0.55 8.25 8.63 3k89A1 ILE 171 HA -0.05 0.17 1.11 -0.75 4.18 4.65 3k89A1 ILE 171 HB -0.02 0.06 -0.04 -0.04 1.89 1.86 3k89A1 ILE 171 HG12 -0.01 0.07 0.02 -0.04 1.49 1.53 3k89A1 ILE 171 HG13 -0.01 -0.05 -0.23 -0.04 1.21 0.88 3k89A1 ILE 171 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3k89A1 ILE 171 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 3k89A1 GLY 172 H -0.00 0.64 0.33 -0.55 8.43 8.85 3k89A1 GLY 172 HA2 0.00 0.18 0.70 -0.51 4.01 4.38 3k89A1 GLY 172 HA3 0.01 0.05 0.33 -0.51 4.01 3.90 3k89A1 GLY 173 H 0.01 0.52 0.32 -0.55 8.43 8.73 3k89A1 GLY 173 HA2 0.01 -0.04 0.29 -0.51 4.01 3.76 3k89A1 GLY 173 HA3 0.01 0.28 0.76 -0.51 4.01 4.54 3k89A1 ASP 174 H 0.01 0.31 0.36 -0.55 8.40 8.52 3k89A1 ASP 174 HA 0.00 0.28 0.75 -0.75 4.63 4.91 3k89A1 ASP 174 HB2 0.00 -0.04 0.26 -0.04 2.71 2.89 3k89A1 ASP 174 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 3k89A1 ALA 175 H 0.00 0.76 0.35 -0.55 8.40 8.97 3k89A1 ALA 175 HA 0.00 0.01 0.18 -0.75 4.34 3.79 3k89A1 ALA 175 HB3 0.00 0.04 -0.06 -0.04 1.41 1.35 3k89A1 ALA 176 H 0.00 0.15 -0.11 -0.55 8.40 7.90 3k89A1 ALA 176 HA 0.00 0.07 0.33 -0.75 4.34 3.99 3k89A1 ALA 176 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 3k89A1 ALA 177 H 0.00 0.11 -0.38 -0.55 8.40 7.59 3k89A1 ALA 177 HA 0.00 0.14 0.34 -0.75 4.34 4.08 3k89A1 ALA 177 HB3 0.01 0.06 -0.15 -0.04 1.41 1.28 3k89A1 VAL 178 H 0.00 0.58 -0.19 -0.55 8.24 8.08 3k89A1 VAL 178 HA 0.00 0.00 0.35 -0.75 4.13 3.73 3k89A1 VAL 178 HB 0.00 0.12 -0.05 -0.04 2.12 2.16 3k89A1 VAL 178 HG13 -0.00 -0.03 -0.34 -0.04 0.97 0.55 3k89A1 VAL 178 HG23 0.00 0.06 -0.32 -0.04 0.95 0.65 3k89A1 ASP 179 H 0.00 0.58 -0.23 -0.55 8.40 8.21 3k89A1 ASP 179 HA 0.00 -0.01 0.31 -0.75 4.63 4.19 3k89A1 ASP 179 HB2 0.00 0.10 0.13 -0.04 2.71 2.90 3k89A1 ASP 179 HB3 0.00 -0.03 -0.02 -0.04 2.70 2.61 3k89A1 ARG 180 H 0.00 0.56 -0.14 -0.55 8.46 8.33 3k89A1 ARG 180 HA 0.00 -0.01 0.49 -0.75 4.34 4.07 3k89A1 ARG 180 HB2 0.00 0.14 0.14 -0.04 1.90 2.14 3k89A1 ARG 180 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 3k89A1 ARG 180 HG2 0.00 -0.08 0.03 -0.04 1.67 1.58 3k89A1 ARG 180 HG3 0.00 0.17 0.05 -0.04 1.67 1.85 3k89A1 ARG 180 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3k89A1 ARG 180 HD3 0.00 -0.09 -0.02 -0.04 3.22 3.07 3k89A1 ALA 181 H 0.00 0.61 -0.24 -0.55 8.40 8.22 3k89A1 ALA 181 HA 0.01 0.02 0.35 -0.75 4.34 3.96 3k89A1 ALA 181 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 3k89A1 LEU 182 H 0.00 0.60 -0.22 -0.55 8.37 8.20 3k89A1 LEU 182 HA 0.00 -0.02 0.38 -0.75 4.35 3.96 3k89A1 LEU 182 HB2 0.00 0.14 0.12 -0.04 1.64 1.86 3k89A1 LEU 182 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 3k89A1 LEU 182 HG 0.00 0.21 -0.09 -0.04 1.64 1.72 3k89A1 LEU 182 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.72 3k89A1 LEU 182 HD23 0.00 -0.02 -0.20 -0.04 0.89 0.64 3k89A1 ALA 183 H 0.00 0.57 -0.15 -0.55 8.40 8.28 3k89A1 ALA 183 HA 0.00 -0.00 0.46 -0.75 4.34 4.05 3k89A1 ALA 183 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 3k89A1 LEU 184 H 0.01 0.59 -0.14 -0.55 8.37 8.28 3k89A1 LEU 184 HA 0.01 0.01 0.39 -0.75 4.35 4.00 3k89A1 LEU 184 HB2 0.01 0.10 0.11 -0.04 1.64 1.81 3k89A1 LEU 184 HB3 0.01 -0.06 -0.00 -0.04 1.64 1.54 3k89A1 LEU 184 HG 0.01 0.20 0.01 -0.04 1.64 1.82 3k89A1 LEU 184 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 3k89A1 LEU 184 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.78 3k89A1 LEU 185 H 0.01 0.62 -0.15 -0.55 8.37 8.29 3k89A1 LEU 185 HA 0.01 -0.04 0.47 -0.75 4.35 4.03 3k89A1 LEU 185 HB2 0.01 0.17 0.14 -0.04 1.64 1.91 3k89A1 LEU 185 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 3k89A1 LEU 185 HG 0.01 0.06 -0.02 -0.04 1.64 1.64 3k89A1 LEU 185 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3k89A1 LEU 185 HD23 0.01 -0.04 -0.10 -0.04 0.89 0.72 3k89A1 ALA 186 H 0.00 0.51 -0.20 -0.55 8.40 8.17 3k89A1 ALA 186 HA 0.00 0.10 0.31 -0.75 4.34 4.00 3k89A1 ALA 186 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3k89A1 GLU 187 H 0.01 0.48 -0.17 -0.55 8.60 8.37 3k89A1 GLU 187 HA 0.00 0.06 0.52 -0.75 4.29 4.12 3k89A1 GLU 187 HB2 0.00 0.11 0.11 -0.04 2.09 2.27 3k89A1 GLU 187 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3k89A1 GLU 187 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3k89A1 GLU 187 HG3 0.00 -0.01 0.12 -0.04 2.34 2.41 3k89A1 ARG 188 H 0.01 0.28 -0.55 -0.55 8.46 7.64 3k89A1 ARG 188 HA 0.01 0.13 0.81 -0.75 4.34 4.53 3k89A1 ARG 188 HB2 0.01 0.10 0.17 -0.04 1.90 2.13 3k89A1 ARG 188 HB3 0.01 -0.12 0.13 -0.04 1.80 1.78 3k89A1 ARG 188 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 3k89A1 ARG 188 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 3k89A1 ARG 188 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 3k89A1 ARG 188 HD3 0.01 0.05 -0.13 -0.04 3.22 3.11 3k89A1 GLY 189 H 0.01 0.33 -0.36 -0.55 8.43 7.85 3k89A1 GLY 189 HA2 0.01 0.03 0.25 -0.51 4.01 3.78 3k89A1 GLY 189 HA3 0.01 0.11 0.67 -0.51 4.01 4.29 3k89A1 VAL 190 H 0.01 0.45 -0.12 -0.55 8.24 8.03 3k89A1 VAL 190 HA 0.01 0.01 0.54 -0.75 4.13 3.94 3k89A1 VAL 190 HB 0.01 0.01 0.04 -0.04 2.12 2.13 3k89A1 VAL 190 HG13 0.01 -0.01 -0.23 -0.04 0.97 0.69 3k89A1 VAL 190 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 3k89A1 ARG 191 H 0.01 0.13 0.21 -0.55 8.46 8.26 3k89A1 ARG 191 HA 0.00 0.19 0.61 -0.75 4.34 4.40 3k89A1 ARG 191 HB2 0.00 0.11 0.03 -0.04 1.90 2.00 3k89A1 ARG 191 HB3 0.00 -0.04 0.04 -0.04 1.80 1.77 3k89A1 ARG 191 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.61 3k89A1 ARG 191 HG3 0.00 -0.04 0.01 -0.04 1.67 1.61 3k89A1 ARG 191 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 3k89A1 ARG 191 HD3 0.00 0.03 0.04 -0.04 3.22 3.25 3k89A1 LYS 192 H 0.01 0.08 0.04 -0.55 8.42 7.99 3k89A1 LYS 192 HA 0.00 0.09 0.45 -0.75 4.32 4.10 3k89A1 LYS 192 HB2 0.01 0.23 0.29 -0.04 1.87 2.35 3k89A1 LYS 192 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 3k89A1 LYS 192 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3k89A1 LYS 192 HG3 0.01 -0.08 0.07 -0.04 1.46 1.42 3k89A1 LYS 192 HD2 0.01 0.16 -0.00 -0.04 1.69 1.81 3k89A1 LYS 192 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3k89A1 LYS 192 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 3k89A1 LYS 192 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 3k89A1 ALA 193 H 0.00 0.55 0.21 -0.55 8.40 8.62 3k89A1 ALA 193 HA 0.00 0.27 0.91 -0.75 4.34 4.77 3k89A1 ALA 193 HB3 0.00 0.00 -0.14 -0.04 1.41 1.23 3k89A1 VAL 194 H -0.00 0.49 0.22 -0.55 8.24 8.41 3k89A1 VAL 194 HA -0.00 0.18 1.00 -0.75 4.13 4.55 3k89A1 VAL 194 HB -0.00 0.02 -0.07 -0.04 2.12 2.03 3k89A1 VAL 194 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 3k89A1 VAL 194 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.80 3k89A1 LYS 195 H -0.00 0.17 0.16 -0.55 8.42 8.20 3k89A1 LYS 195 HA -0.00 0.05 0.72 -0.75 4.32 4.34 3k89A1 LYS 195 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.93 3k89A1 LYS 195 HB3 -0.00 -0.02 0.12 -0.04 1.79 1.84 3k89A1 LYS 195 HG2 -0.00 0.24 0.09 -0.04 1.46 1.74 3k89A1 LYS 195 HG3 -0.00 -0.07 -0.00 -0.04 1.46 1.35 3k89A1 LYS 195 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3k89A1 LYS 195 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 3k89A1 LYS 195 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 3k89A1 LYS 195 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3k89A1 LEU 196 H -0.00 0.57 0.42 -0.55 8.37 8.81 3k89A1 LEU 196 HA -0.01 0.08 0.61 -0.75 4.35 4.28 3k89A1 LEU 196 HB2 -0.00 0.05 0.05 -0.04 1.64 1.69 3k89A1 LEU 196 HB3 -0.01 -0.16 0.13 -0.04 1.64 1.56 3k89A1 LEU 196 HG -0.01 -0.01 -0.06 -0.04 1.64 1.53 3k89A1 LEU 196 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3k89A1 LEU 196 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 3k89A1 ALA 197 H -0.01 0.07 0.17 -0.55 8.40 8.08 3k89A1 ALA 197 HA -0.00 0.20 0.52 -0.75 4.34 4.30 3k89A1 ALA 197 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.45 3k89A1 VAL 198 H -0.00 -0.05 -0.14 -0.55 8.24 7.50 3k89A1 VAL 198 HA -0.00 0.02 0.42 -0.75 4.13 3.82 3k89A1 VAL 198 HB 0.00 -0.08 0.02 -0.04 2.12 2.02 3k89A1 VAL 198 HG13 -0.00 -0.00 0.05 -0.04 0.97 0.97 3k89A1 VAL 198 HG23 0.00 -0.00 -0.07 -0.04 0.95 0.84 3k89A1 SER 199 H -0.00 0.06 0.21 -0.55 8.46 8.19 3k89A1 SER 199 HA 0.00 0.30 0.76 -0.75 4.49 4.79 3k89A1 SER 199 HB2 0.00 -0.04 0.20 -0.04 3.95 4.07 3k89A1 SER 199 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 3k89A1 VAL 200 H -0.00 -0.03 -0.20 -0.55 8.24 7.47 3k89A1 VAL 200 HA -0.01 0.37 0.50 -0.75 4.13 4.24 3k89A1 VAL 200 HB -0.01 -0.12 0.08 -0.04 2.12 2.03 3k89A1 VAL 200 HG13 -0.02 0.03 -0.29 -0.04 0.97 0.65 3k89A1 VAL 200 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 3k89A1 PRO 201 HA 0.01 0.13 0.45 -0.51 4.44 4.52 3k89A1 PRO 201 HB2 0.01 -0.04 0.13 -0.04 2.28 2.33 3k89A1 PRO 201 HB3 0.01 0.06 0.19 -0.04 2.02 2.24 3k89A1 PRO 201 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 3k89A1 PRO 201 HG3 0.00 0.06 0.03 -0.04 2.03 2.07 3k89A1 PRO 201 HD2 -0.00 0.14 0.08 -0.04 3.68 3.85 3k89A1 PRO 201 HD3 -0.00 0.31 0.23 -0.04 3.65 4.15 3k89A1 SER 202 H -0.01 0.31 -0.17 -0.55 8.46 8.05 3k89A1 SER 202 HA -0.12 0.08 0.45 -0.75 4.49 4.15 3k89A1 SER 202 HB2 -0.51 0.04 0.04 -0.04 3.95 3.48 3k89A1 SER 202 HB3 -0.11 -0.06 0.02 -0.04 3.93 3.75 3k89A1 HIS 203 H -0.33 0.46 0.27 -0.55 8.41 8.26 3k89A1 HIS 203 HA 0.04 0.13 -0.04 -0.75 4.63 4.01 3k89A1 HIS 203 HB2 0.02 -0.01 -0.09 -0.04 3.26 3.14 3k89A1 HIS 203 HB3 0.02 0.12 0.05 -0.04 3.20 3.34 3k89A1 HIS 203 HD2 0.05 -0.05 -0.21 -0.04 6.97 6.71 3k89A1 HIS 203 HE1 0.04 -0.11 -0.09 -0.04 7.75 7.55 3k89A1 THR 204 H 0.04 0.13 -0.16 -0.55 8.28 7.74 3k89A1 THR 204 HA 0.08 0.30 0.66 -0.75 4.39 4.68 3k89A1 THR 204 HB 0.04 -0.02 -0.01 -0.04 4.32 4.29 3k89A1 THR 204 HG23 0.04 0.05 -0.58 -0.04 1.22 0.69 3k89A1 PRO 205 HA 0.06 0.09 0.46 -0.51 4.44 4.54 3k89A1 PRO 205 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 3k89A1 PRO 205 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3k89A1 PRO 205 HG2 0.04 0.04 0.07 -0.04 2.03 2.14 3k89A1 PRO 205 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 3k89A1 PRO 205 HD2 0.05 0.05 0.17 -0.04 3.68 3.91 3k89A1 PRO 205 HD3 0.09 0.29 0.15 -0.04 3.65 4.13 3k89A1 LEU 206 H 0.03 0.12 -0.45 -0.55 8.37 7.52 3k89A1 LEU 206 HA -0.01 0.08 0.44 -0.75 4.35 4.11 3k89A1 LEU 206 HB2 0.01 0.09 -0.02 -0.04 1.64 1.67 3k89A1 LEU 206 HB3 0.00 0.09 0.07 -0.04 1.64 1.75 3k89A1 LEU 206 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 3k89A1 LEU 206 HD13 0.00 0.00 -0.10 -0.04 0.93 0.80 3k89A1 LEU 206 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 3k89A1 MET 207 H 0.04 0.57 -0.36 -0.55 8.47 8.18 3k89A1 MET 207 HA 0.01 0.12 0.70 -0.75 4.52 4.60 3k89A1 MET 207 HB2 0.09 0.20 -0.04 -0.04 2.15 2.37 3k89A1 MET 207 HB3 0.05 -0.13 0.02 -0.04 2.03 1.93 3k89A1 MET 207 HG2 0.00 0.12 -0.03 -0.04 2.63 2.69 3k89A1 MET 207 HG3 -0.06 -0.08 0.15 -0.04 2.56 2.53 3k89A1 MET 207 HE3 -0.00 0.11 -0.27 -0.04 2.10 1.90 3k89A1 ARG 208 H -0.04 0.53 -0.28 -0.55 8.46 8.11 3k89A1 ARG 208 HA -0.26 0.06 0.23 -0.75 4.34 3.61 3k89A1 ARG 208 HB2 -0.26 0.09 0.15 -0.04 1.90 1.84 3k89A1 ARG 208 HB3 -0.15 0.01 0.13 -0.04 1.80 1.75 3k89A1 ARG 208 HG2 -0.26 0.02 -0.01 -0.04 1.67 1.38 3k89A1 ARG 208 HG3 -0.25 -0.04 -0.17 -0.04 1.67 1.16 3k89A1 ARG 208 HD2 -1.24 -0.03 0.03 -0.04 3.22 1.95 3k89A1 ARG 208 HD3 -1.11 0.04 -0.01 -0.04 3.22 2.11 3k89A1 ASP 209 H -0.07 0.21 -0.12 -0.55 8.40 7.88 3k89A1 ASP 209 HA -0.08 0.08 0.52 -0.75 4.63 4.40 3k89A1 ASP 209 HB2 -0.05 0.07 0.08 -0.04 2.71 2.77 3k89A1 ASP 209 HB3 -0.07 0.02 0.01 -0.04 2.70 2.61 3k89A1 ALA 210 H -0.03 0.16 -0.23 -0.55 8.40 7.77 3k89A1 ALA 210 HA -0.09 0.03 0.42 -0.75 4.34 3.94 3k89A1 ALA 210 HB3 0.06 0.06 -0.06 -0.04 1.41 1.42 3k89A1 ALA 211 H 0.03 0.52 -0.37 -0.55 8.40 8.03 3k89A1 ALA 211 HA 0.10 -0.01 0.44 -0.75 4.34 4.11 3k89A1 ALA 211 HB3 0.21 0.07 0.07 -0.04 1.41 1.72 3k89A1 ASN 212 H -0.04 0.36 -0.16 -0.55 8.53 8.14 3k89A1 ASN 212 HA -0.02 0.02 0.60 -0.75 4.76 4.60 3k89A1 ASN 212 HB2 -0.08 0.14 0.18 -0.04 2.88 3.08 3k89A1 ASN 212 HB3 -0.06 -0.04 0.04 -0.04 2.79 2.69 3k89A1 ASN 212 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.87 3k89A1 ASN 212 HD22 -0.07 -0.02 0.03 -0.04 7.74 7.64 3k89A1 GLN 213 H -0.18 0.45 -0.14 -0.55 8.47 8.06 3k89A1 GLN 213 HA -0.28 0.02 0.40 -0.75 4.36 3.74 3k89A1 GLN 213 HB2 -0.78 0.15 0.17 -0.04 2.15 1.66 3k89A1 GLN 213 HB3 -1.65 -0.04 0.00 -0.04 2.02 0.29 3k89A1 GLN 213 HG2 -0.37 -0.03 0.02 -0.04 2.40 1.98 3k89A1 GLN 213 HG3 -0.28 0.13 0.04 -0.04 2.39 2.24 3k89A1 GLN 213 HE21 -0.12 0.01 -0.03 -0.04 6.97 6.79 3k89A1 GLN 213 HE22 -0.29 -0.01 -0.02 -0.04 7.69 7.33 3k89A1 LEU 214 H -0.05 0.63 -0.13 -0.55 8.37 8.28 3k89A1 LEU 214 HA 0.34 -0.01 0.40 -0.75 4.35 4.32 3k89A1 LEU 214 HB2 0.23 0.02 0.09 -0.04 1.64 1.93 3k89A1 LEU 214 HB3 0.12 0.18 0.17 -0.04 1.64 2.07 3k89A1 LEU 214 HG 0.19 -0.02 -0.28 -0.04 1.64 1.48 3k89A1 LEU 214 HD13 0.16 -0.03 -0.02 -0.04 0.93 1.00 3k89A1 LEU 214 HD23 0.20 -0.01 -0.08 -0.04 0.89 0.96 3k89A1 GLY 215 H 0.03 0.60 -0.15 -0.55 8.43 8.37 3k89A1 GLY 215 HA2 0.03 -0.03 0.38 -0.51 4.01 3.88 3k89A1 GLY 215 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 3k89A1 GLU 216 H -0.01 0.51 -0.21 -0.55 8.60 8.34 3k89A1 GLU 216 HA 0.02 0.02 0.49 -0.75 4.29 4.06 3k89A1 GLU 216 HB2 -0.03 0.12 0.13 -0.04 2.09 2.27 3k89A1 GLU 216 HB3 0.01 -0.05 0.02 -0.04 1.99 1.92 3k89A1 GLU 216 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 3k89A1 GLU 216 HG3 -0.04 0.20 0.07 -0.04 2.34 2.53 3k89A1 ALA 217 H 0.11 0.52 -0.12 -0.55 8.40 8.36 3k89A1 ALA 217 HA 0.15 0.01 0.44 -0.75 4.34 4.19 3k89A1 ALA 217 HB3 0.24 0.01 0.10 -0.04 1.41 1.72 3k89A1 MET 218 H 0.17 0.56 -0.17 -0.55 8.47 8.48 3k89A1 MET 218 HA 0.41 -0.01 0.29 -0.75 4.52 4.46 3k89A1 MET 218 HB2 0.10 0.14 0.10 -0.04 2.15 2.44 3k89A1 MET 218 HB3 0.27 -0.07 -0.04 -0.04 2.03 2.14 3k89A1 MET 218 HG2 0.52 -0.07 -0.04 -0.04 2.63 3.00 3k89A1 MET 218 HG3 0.26 0.21 -0.02 -0.04 2.56 2.97 3k89A1 MET 218 HE3 0.01 0.03 -0.12 -0.04 2.10 1.98 3k89A1 ALA 219 H 0.10 0.37 -0.36 -0.55 8.40 7.97 3k89A1 ALA 219 HA 0.05 0.04 0.31 -0.75 4.34 3.97 3k89A1 ALA 219 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 3k89A1 GLY 220 H 0.15 0.31 -0.46 -0.55 8.43 7.88 3k89A1 GLY 220 HA2 0.09 0.05 0.60 -0.51 4.01 4.24 3k89A1 GLY 220 HA3 0.11 -0.01 0.28 -0.51 4.01 3.88 3k89A1 LEU 221 H 0.29 0.42 -0.28 -0.55 8.37 8.25 3k89A1 LEU 221 HA 0.08 0.08 0.78 -0.75 4.35 4.53 3k89A1 LEU 221 HB2 0.18 0.12 -0.01 -0.04 1.64 1.88 3k89A1 LEU 221 HB3 -0.12 -0.09 0.07 -0.04 1.64 1.46 3k89A1 LEU 221 HG 0.20 0.15 -0.01 -0.04 1.64 1.94 3k89A1 LEU 221 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.87 3k89A1 LEU 221 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 3k89A1 SER 222 H -0.05 0.05 0.15 -0.55 8.46 8.08 3k89A1 SER 222 HA 0.02 0.10 0.71 -0.75 4.49 4.57 3k89A1 SER 222 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 3k89A1 SER 222 HB3 -0.07 -0.09 0.17 -0.04 3.93 3.90 3k89A1 TRP 223 H 0.13 0.19 0.18 -0.55 7.97 7.92 3k89A1 TRP 223 HA -0.14 0.29 0.87 -0.75 4.62 4.89 3k89A1 TRP 223 HB2 -0.07 -0.07 0.11 -0.04 3.23 3.15 3k89A1 TRP 223 HB3 -0.05 -0.01 -0.01 -0.04 3.23 3.11 3k89A1 TRP 223 HD1 -0.04 0.26 -0.25 -0.04 7.22 7.15 3k89A1 TRP 223 HE1 0.02 0.51 0.02 -0.04 10.20 10.70 3k89A1 TRP 223 HE3 -0.03 0.03 -0.08 -0.04 7.59 7.47 3k89A1 TRP 223 HZ2 0.05 -0.02 -0.05 -0.04 7.44 7.38 3k89A1 TRP 223 HZ3 -0.06 -0.04 -0.13 -0.04 7.13 6.86 3k89A1 TRP 223 HH2 0.01 -0.04 -0.10 -0.04 7.19 7.01 3k89A1 HIS 224 H 0.03 0.66 0.33 -0.55 8.41 8.87 3k89A1 HIS 224 HA 0.08 0.06 0.90 -0.75 4.63 4.91 3k89A1 HIS 224 HB2 0.01 0.31 0.14 -0.04 3.26 3.68 3k89A1 HIS 224 HB3 0.03 -0.04 0.09 -0.04 3.20 3.23 3k89A1 HIS 224 HD2 -0.08 0.08 -0.25 -0.04 6.97 6.67 3k89A1 HIS 224 HE1 0.00 -0.04 -0.07 -0.04 7.75 7.59 3k89A1 ALA 225 H 0.15 0.08 0.12 -0.55 8.40 8.20 3k89A1 ALA 225 HA 0.09 -0.01 0.45 -0.75 4.34 4.12 3k89A1 ALA 225 HB3 0.07 0.01 0.08 -0.04 1.41 1.52 3k89A1 PRO 226 HA 0.04 0.20 0.48 -0.51 4.44 4.65 3k89A1 PRO 226 HB2 0.03 0.14 -0.16 -0.04 2.28 2.25 3k89A1 PRO 226 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 3k89A1 PRO 226 HG2 0.04 0.02 0.04 -0.04 2.03 2.09 3k89A1 PRO 226 HG3 0.05 -0.02 0.09 -0.04 2.03 2.11 3k89A1 PRO 226 HD2 0.06 -0.02 0.22 -0.04 3.68 3.90 3k89A1 PRO 226 HD3 0.09 0.13 0.18 -0.04 3.65 4.01 3k89A1 GLN 227 H 0.03 0.76 0.33 -0.55 8.47 9.04 3k89A1 GLN 227 HA 0.04 0.05 0.60 -0.75 4.36 4.30 3k89A1 GLN 227 HB2 0.06 0.07 0.09 -0.04 2.15 2.33 3k89A1 GLN 227 HB3 0.07 -0.04 0.05 -0.04 2.02 2.06 3k89A1 GLN 227 HG2 0.04 -0.08 0.01 -0.04 2.40 2.33 3k89A1 GLN 227 HG3 0.04 0.07 -0.02 -0.04 2.39 2.43 3k89A1 GLN 227 HE21 0.01 -0.08 -0.01 -0.04 6.97 6.85 3k89A1 GLN 227 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 3k89A1 ILE 228 H 0.02 0.13 -0.02 -0.55 8.25 7.84 3k89A1 ILE 228 HA 0.04 0.24 0.62 -0.75 4.18 4.32 3k89A1 ILE 228 HB 0.00 -0.14 -0.10 -0.04 1.89 1.61 3k89A1 ILE 228 HG12 0.10 0.16 -0.10 -0.04 1.49 1.60 3k89A1 ILE 228 HG13 0.10 -0.17 -0.54 -0.04 1.21 0.57 3k89A1 ILE 228 HG23 0.05 0.05 -0.35 -0.04 0.93 0.64 3k89A1 ILE 228 HD13 0.25 0.00 -0.13 -0.04 0.88 0.96 3k89A1 PRO 229 HA 0.02 0.00 0.42 -0.51 4.44 4.37 3k89A1 PRO 229 HB2 0.00 -0.01 -0.04 -0.04 2.28 2.20 3k89A1 PRO 229 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 3k89A1 PRO 229 HG2 0.00 0.08 0.08 -0.04 2.03 2.16 3k89A1 PRO 229 HG3 0.01 0.01 0.01 -0.04 2.03 2.03 3k89A1 PRO 229 HD2 0.02 0.43 0.28 -0.04 3.68 4.36 3k89A1 PRO 229 HD3 0.02 0.17 0.15 -0.04 3.65 3.94 3k89A1 VAL 230 H 0.02 0.13 0.17 -0.55 8.24 8.01 3k89A1 VAL 230 HA 0.03 0.28 0.87 -0.75 4.13 4.56 3k89A1 VAL 230 HB 0.02 -0.07 0.09 -0.04 2.12 2.13 3k89A1 VAL 230 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 3k89A1 VAL 230 HG23 -0.02 0.03 -0.23 -0.04 0.95 0.68 3k89A1 VAL 231 H 0.03 0.70 0.23 -0.55 8.24 8.65 3k89A1 VAL 231 HA -0.00 0.04 0.32 -0.75 4.13 3.74 3k89A1 VAL 231 HB -0.02 -0.01 0.09 -0.04 2.12 2.15 3k89A1 VAL 231 HG13 -0.06 0.00 -0.34 -0.04 0.97 0.53 3k89A1 VAL 231 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.77 3k89A1 GLN 232 H 0.07 0.68 0.16 -0.55 8.47 8.83 3k89A1 GLN 232 HA 0.06 0.08 0.54 -0.75 4.36 4.28 3k89A1 GLN 232 HB2 0.20 0.14 0.16 -0.04 2.15 2.61 3k89A1 GLN 232 HB3 0.02 -0.11 0.05 -0.04 2.02 1.94 3k89A1 GLN 232 HG2 0.02 -0.04 -0.12 -0.04 2.40 2.22 3k89A1 GLN 232 HG3 0.09 0.24 -0.05 -0.04 2.39 2.63 3k89A1 GLN 232 HE21 -0.11 0.21 0.01 -0.04 6.97 7.04 3k89A1 GLN 232 HE22 -0.08 -0.07 -0.10 -0.04 7.69 7.40 3k89A1 ASN 233 H 0.04 0.17 0.19 -0.55 8.53 8.38 3k89A1 ASN 233 HA 0.06 0.12 0.27 -0.75 4.76 4.46 3k89A1 ASN 233 HB2 0.00 0.07 0.12 -0.04 2.88 3.03 3k89A1 ASN 233 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.73 3k89A1 ASN 233 HD21 0.33 0.28 0.11 -0.04 7.03 7.71 3k89A1 ASN 233 HD22 0.20 0.02 -0.05 -0.04 7.74 7.87 3k89A1 VAL 234 H 0.00 0.08 -0.16 -0.55 8.24 7.61 3k89A1 VAL 234 HA -0.01 0.25 0.28 -0.75 4.13 3.89 3k89A1 VAL 234 HB -0.06 0.02 0.02 -0.04 2.12 2.06 3k89A1 VAL 234 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 3k89A1 VAL 234 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.72 3k89A1 ASP 235 H 0.05 -0.01 -0.26 -0.55 8.40 7.63 3k89A1 ASP 235 HA 0.00 0.23 0.74 -0.75 4.63 4.85 3k89A1 ASP 235 HB2 0.02 0.04 0.06 -0.04 2.71 2.78 3k89A1 ASP 235 HB3 0.04 0.06 -0.26 -0.04 2.70 2.49 3k89A1 ALA 236 H 0.02 0.20 0.00 -0.55 8.40 8.07 3k89A1 ALA 236 HA -0.03 0.06 0.19 -0.75 4.34 3.80 3k89A1 ALA 236 HB3 -0.07 0.06 -0.24 -0.04 1.41 1.11 3k89A1 ARG 237 H 0.02 0.05 -0.14 -0.55 8.46 7.84 3k89A1 ARG 237 HA -0.09 0.23 0.84 -0.75 4.34 4.56 3k89A1 ARG 237 HB2 -0.27 -0.13 -0.15 -0.04 1.90 1.31 3k89A1 ARG 237 HB3 -0.28 0.15 -0.01 -0.04 1.80 1.62 3k89A1 ARG 237 HG2 -0.09 0.07 -0.08 -0.04 1.67 1.53 3k89A1 ARG 237 HG3 -0.06 0.24 -0.34 -0.04 1.67 1.47 3k89A1 ARG 237 HD2 -0.11 -0.08 -0.09 -0.04 3.22 2.91 3k89A1 ARG 237 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 3k89A1 VAL 238 H -0.12 0.19 0.11 -0.55 8.24 7.87 3k89A1 VAL 238 HA -0.02 0.31 0.81 -0.75 4.13 4.48 3k89A1 VAL 238 HB -0.07 -0.00 0.06 -0.04 2.12 2.06 3k89A1 VAL 238 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.79 3k89A1 VAL 238 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 3k89A1 HIS 239 H 0.09 0.23 0.18 -0.55 8.41 8.36 3k89A1 HIS 239 HA -0.02 0.18 0.85 -0.75 4.63 4.88 3k89A1 HIS 239 HB2 -0.03 -0.02 -0.06 -0.04 3.26 3.11 3k89A1 HIS 239 HB3 -0.04 -0.06 -0.28 -0.04 3.20 2.78 3k89A1 HIS 239 HD2 -0.03 0.05 -0.09 -0.04 6.97 6.86 3k89A1 HIS 239 HE1 -0.03 0.01 -0.11 -0.04 7.75 7.58 3k89A1 ASP 240 H 0.05 0.18 0.09 -0.55 8.40 8.16 3k89A1 ASP 240 HA 0.02 0.14 0.67 -0.75 4.63 4.72 3k89A1 ASP 240 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 3k89A1 ASP 240 HB3 0.01 0.02 -0.01 -0.04 2.70 2.67 3k89A1 GLY 241 H 0.03 0.22 0.16 -0.55 8.43 8.29 3k89A1 GLY 241 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 3k89A1 GLY 241 HA3 -0.00 0.13 0.54 -0.51 4.01 4.17 3k89A1 SER 242 H -0.01 0.20 0.12 -0.55 8.46 8.23 3k89A1 SER 242 HA -0.08 0.11 0.26 -0.75 4.49 4.02 3k89A1 SER 242 HB2 0.03 0.10 0.07 -0.04 3.95 4.11 3k89A1 SER 242 HB3 -0.07 -0.04 0.14 -0.04 3.93 3.92 3k89A1 ALA 243 H -0.10 0.12 -0.06 -0.55 8.40 7.81 3k89A1 ALA 243 HA -0.20 0.11 0.36 -0.75 4.34 3.86 3k89A1 ALA 243 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 3k89A1 ALA 244 H -0.07 0.18 -0.38 -0.55 8.40 7.59 3k89A1 ALA 244 HA -0.08 0.05 0.31 -0.75 4.34 3.87 3k89A1 ALA 244 HB3 0.03 0.04 -0.08 -0.04 1.41 1.37 3k89A1 ILE 245 H -0.09 0.56 -0.21 -0.55 8.25 7.97 3k89A1 ILE 245 HA -0.10 0.00 0.41 -0.75 4.18 3.74 3k89A1 ILE 245 HB -0.09 0.07 0.05 -0.04 1.89 1.88 3k89A1 ILE 245 HG12 0.06 -0.05 0.02 -0.04 1.49 1.47 3k89A1 ILE 245 HG13 0.03 0.02 -0.17 -0.04 1.21 1.05 3k89A1 ILE 245 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 3k89A1 ILE 245 HD13 0.08 -0.00 -0.06 -0.04 0.88 0.86 3k89A1 ARG 246 H -0.38 0.68 -0.11 -0.55 8.46 8.09 3k89A1 ARG 246 HA -0.35 -0.00 0.41 -0.75 4.34 3.64 3k89A1 ARG 246 HB2 -0.42 0.09 0.09 -0.04 1.90 1.62 3k89A1 ARG 246 HB3 -0.37 -0.03 -0.02 -0.04 1.80 1.34 3k89A1 ARG 246 HG2 -1.66 -0.05 -0.05 -0.04 1.67 -0.13 3k89A1 ARG 246 HG3 -1.45 0.07 0.02 -0.04 1.67 0.27 3k89A1 ARG 246 HD2 -0.59 -0.01 -0.15 -0.04 3.22 2.43 3k89A1 ARG 246 HD3 -2.00 0.08 -0.15 -0.04 3.22 1.12 3k89A1 GLN 247 H -0.19 0.61 -0.15 -0.55 8.47 8.19 3k89A1 GLN 247 HA -0.09 0.01 0.44 -0.75 4.36 3.96 3k89A1 GLN 247 HB2 -0.10 0.06 0.11 -0.04 2.15 2.18 3k89A1 GLN 247 HB3 -0.13 0.07 0.12 -0.04 2.02 2.04 3k89A1 GLN 247 HG2 -0.05 0.00 -0.03 -0.04 2.40 2.28 3k89A1 GLN 247 HG3 -0.08 -0.02 -0.17 -0.04 2.39 2.08 3k89A1 GLN 247 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 3k89A1 GLN 247 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3k89A1 ALA 248 H -0.25 0.59 -0.24 -0.55 8.40 7.95 3k89A1 ALA 248 HA -0.22 0.01 0.43 -0.75 4.34 3.81 3k89A1 ALA 248 HB3 -0.52 0.01 0.08 -0.04 1.41 0.93 3k89A1 LEU 249 H -0.14 0.46 -0.27 -0.55 8.37 7.88 3k89A1 LEU 249 HA -0.05 -0.03 0.60 -0.75 4.35 4.12 3k89A1 LEU 249 HB2 -0.03 0.17 0.11 -0.04 1.64 1.84 3k89A1 LEU 249 HB3 0.08 -0.06 -0.04 -0.04 1.64 1.58 3k89A1 LEU 249 HG -0.13 0.14 -0.03 -0.04 1.64 1.58 3k89A1 LEU 249 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 3k89A1 LEU 249 HD23 -0.54 -0.03 -0.09 -0.04 0.89 0.19 3k89A1 VAL 250 H -0.04 0.55 -0.07 -0.55 8.24 8.13 3k89A1 VAL 250 HA 0.08 0.04 0.50 -0.75 4.13 3.99 3k89A1 VAL 250 HB 0.00 0.09 0.20 -0.04 2.12 2.37 3k89A1 VAL 250 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 3k89A1 VAL 250 HG23 0.01 0.05 0.03 -0.04 0.95 1.00 3k89A1 GLU 251 H -0.08 0.67 -0.03 -0.55 8.60 8.62 3k89A1 GLU 251 HA -0.66 0.02 0.35 -0.75 4.29 3.25 3k89A1 GLU 251 HB2 -0.15 0.03 0.08 -0.04 2.09 2.01 3k89A1 GLU 251 HB3 -0.24 -0.01 -0.04 -0.04 1.99 1.66 3k89A1 GLU 251 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.24 3k89A1 GLU 251 HG3 -0.04 0.10 0.06 -0.04 2.34 2.42 3k89A1 GLN 252 H -0.09 0.41 -0.40 -0.55 8.47 7.84 3k89A1 GLN 252 HA -0.03 0.00 0.33 -0.75 4.36 3.91 3k89A1 GLN 252 HB2 -0.01 0.15 0.23 -0.04 2.15 2.48 3k89A1 GLN 252 HB3 0.08 0.18 0.07 -0.04 2.02 2.30 3k89A1 GLN 252 HG2 0.16 0.07 0.00 -0.04 2.40 2.59 3k89A1 GLN 252 HG3 0.04 -0.20 0.06 -0.04 2.39 2.24 3k89A1 GLN 252 HE21 0.15 0.27 0.09 -0.04 6.97 7.44 3k89A1 GLN 252 HE22 0.05 -0.14 0.09 -0.04 7.69 7.66 3k89A1 LEU 253 H -0.01 0.46 -0.48 -0.55 8.37 7.79 3k89A1 LEU 253 HA -0.04 -0.07 0.19 -0.75 4.35 3.68 3k89A1 LEU 253 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 3k89A1 LEU 253 HB3 0.14 0.08 0.03 -0.04 1.64 1.85 3k89A1 LEU 253 HG -0.02 -0.08 0.04 -0.04 1.64 1.55 3k89A1 LEU 253 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 3k89A1 LEU 253 HD23 0.08 0.02 -0.14 -0.04 0.89 0.82 3k89A1 TYR 254 H -0.26 0.33 -0.27 -0.55 8.29 7.54 3k89A1 TYR 254 HA 0.01 0.12 0.78 -0.75 4.56 4.72 3k89A1 TYR 254 HB2 0.02 -0.06 -0.12 -0.04 3.06 2.85 3k89A1 TYR 254 HB3 0.00 -0.09 -0.37 -0.04 2.98 2.48 3k89A1 TYR 254 HD2 0.02 -0.01 -0.16 -0.04 7.15 6.95 3k89A1 TYR 254 HE2 0.01 -0.03 -0.16 -0.04 6.85 6.63 3k89A1 LEU 255 H -0.12 0.29 -0.19 -0.55 8.37 7.81 3k89A1 LEU 255 HA 0.06 0.18 0.78 -0.75 4.35 4.62 3k89A1 LEU 255 HB2 -0.16 0.03 -0.03 -0.04 1.64 1.45 3k89A1 LEU 255 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 3k89A1 LEU 255 HG -0.51 -0.08 -0.26 -0.04 1.64 0.75 3k89A1 LEU 255 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.69 3k89A1 LEU 255 HD23 0.11 0.02 -0.02 -0.04 0.89 0.96 3k89A1 PRO 256 HA 0.05 0.26 0.45 -0.51 4.44 4.69 3k89A1 PRO 256 HB2 0.34 -0.11 -0.26 -0.04 2.28 2.22 3k89A1 PRO 256 HB3 0.02 0.01 -0.29 -0.04 2.02 1.72 3k89A1 PRO 256 HG2 0.26 -0.05 0.03 -0.04 2.03 2.23 3k89A1 PRO 256 HG3 0.20 0.09 0.04 -0.04 2.03 2.32 3k89A1 PRO 256 HD2 0.09 0.03 0.19 -0.04 3.68 3.94 3k89A1 PRO 256 HD3 0.10 0.21 0.18 -0.04 3.65 4.10 3k89A1 VAL 257 H -0.17 0.58 0.32 -0.55 8.24 8.41 3k89A1 VAL 257 HA -0.12 0.08 0.63 -0.75 4.13 3.96 3k89A1 VAL 257 HB -0.25 -0.04 0.30 -0.04 2.12 2.10 3k89A1 VAL 257 HG13 -0.46 -0.06 -0.10 -0.04 0.97 0.30 3k89A1 VAL 257 HG23 -0.84 0.02 0.09 -0.04 0.95 0.18 3k89A1 GLN 258 H 0.04 0.61 0.17 -0.55 8.47 8.74 3k89A1 GLN 258 HA 0.19 0.05 0.66 -0.75 4.36 4.51 3k89A1 GLN 258 HB2 0.01 0.02 0.13 -0.04 2.15 2.28 3k89A1 GLN 258 HB3 -0.02 -0.14 0.07 -0.04 2.02 1.89 3k89A1 GLN 258 HG2 0.05 0.29 -0.00 -0.04 2.40 2.70 3k89A1 GLN 258 HG3 -0.01 0.03 -0.11 -0.04 2.39 2.26 3k89A1 GLN 258 HE21 -0.00 -0.08 -0.06 -0.04 6.97 6.79 3k89A1 GLN 258 HE22 0.07 0.19 -0.03 -0.04 7.69 7.88 3k89A1 TRP 259 H 0.29 0.46 -0.08 -0.55 7.97 8.09 3k89A1 TRP 259 HA -0.02 0.01 0.33 -0.75 4.62 4.19 3k89A1 TRP 259 HB2 -0.05 -0.10 -0.02 -0.04 3.23 3.02 3k89A1 TRP 259 HB3 0.10 0.17 0.17 -0.04 3.23 3.63 3k89A1 TRP 259 HD1 0.09 0.34 -0.04 -0.04 7.22 7.57 3k89A1 TRP 259 HE1 0.06 0.04 -0.10 -0.04 10.20 10.16 3k89A1 TRP 259 HE3 -0.07 -0.02 -0.14 -0.04 7.59 7.32 3k89A1 TRP 259 HZ2 0.04 0.03 -0.20 -0.04 7.44 7.27 3k89A1 TRP 259 HZ3 0.04 0.03 -0.34 -0.04 7.13 6.81 3k89A1 TRP 259 HH2 0.06 0.02 -0.32 -0.04 7.19 6.91 3k89A1 THR 260 H 0.18 0.48 -0.03 -0.55 8.28 8.36 3k89A1 THR 260 HA -0.10 0.10 0.31 -0.75 4.39 3.95 3k89A1 THR 260 HB 0.03 -0.05 -0.06 -0.04 4.32 4.20 3k89A1 THR 260 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 3k89A1 GLY 261 H -0.05 0.04 -0.42 -0.55 8.43 7.45 3k89A1 GLY 261 HA2 -0.11 0.05 0.26 -0.51 4.01 3.71 3k89A1 GLY 261 HA3 -0.09 0.08 0.17 -0.51 4.01 3.66 3k89A1 CYS 262 H -0.22 0.51 -0.19 -0.55 8.50 8.05 3k89A1 CYS 262 HA -0.18 0.06 0.38 -0.75 4.58 4.07 3k89A1 CYS 262 HB2 -0.68 0.07 0.09 -0.04 2.97 2.42 3k89A1 CYS 262 HB3 -0.42 -0.03 -0.12 -0.04 2.97 2.36 3k89A1 VAL 263 H -0.61 0.56 -0.17 -0.55 8.24 7.48 3k89A1 VAL 263 HA -0.36 0.01 0.34 -0.75 4.13 3.37 3k89A1 VAL 263 HB -0.34 0.11 0.09 -0.04 2.12 1.93 3k89A1 VAL 263 HG13 -0.12 -0.00 -0.14 -0.04 0.97 0.66 3k89A1 VAL 263 HG23 -0.85 0.01 -0.09 -0.04 0.95 -0.03 3k89A1 GLN 264 H -0.19 0.62 -0.08 -0.55 8.47 8.27 3k89A1 GLN 264 HA -0.09 0.01 0.41 -0.75 4.36 3.94 3k89A1 GLN 264 HB2 -0.10 0.06 0.09 -0.04 2.15 2.16 3k89A1 GLN 264 HB3 -0.07 -0.03 -0.01 -0.04 2.02 1.86 3k89A1 GLN 264 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.29 3k89A1 GLN 264 HG3 -0.09 0.06 0.01 -0.04 2.39 2.33 3k89A1 GLN 264 HE21 -0.04 -0.07 -0.04 -0.04 6.97 6.78 3k89A1 GLN 264 HE22 -0.04 0.10 -0.01 -0.04 7.69 7.70 3k89A1 ALA 265 H -0.14 0.49 -0.34 -0.55 8.40 7.87 3k89A1 ALA 265 HA -0.08 0.00 0.41 -0.75 4.34 3.93 3k89A1 ALA 265 HB3 -0.09 0.02 0.09 -0.04 1.41 1.39 3k89A1 LEU 266 H -0.14 0.51 -0.14 -0.55 8.37 8.06 3k89A1 LEU 266 HA -0.07 0.03 0.40 -0.75 4.35 3.96 3k89A1 LEU 266 HB2 -0.12 0.14 0.09 -0.04 1.64 1.71 3k89A1 LEU 266 HB3 -0.07 -0.04 -0.13 -0.04 1.64 1.36 3k89A1 LEU 266 HG -0.15 0.22 -0.03 -0.04 1.64 1.64 3k89A1 LEU 266 HD13 -0.11 -0.04 -0.21 -0.04 0.93 0.52 3k89A1 LEU 266 HD23 -0.04 -0.01 -0.18 -0.04 0.89 0.63 3k89A1 ALA 267 H -0.09 0.55 -0.13 -0.55 8.40 8.18 3k89A1 ALA 267 HA -0.05 0.25 0.38 -0.75 4.34 4.17 3k89A1 ALA 267 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 3k89A1 SER 268 H -0.06 0.55 -0.25 -0.55 8.46 8.16 3k89A1 SER 268 HA -0.04 -0.00 0.42 -0.75 4.49 4.11 3k89A1 SER 268 HB2 -0.04 -0.10 0.11 -0.04 3.95 3.88 3k89A1 SER 268 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 3k89A1 GLN 269 H -0.05 0.38 -0.57 -0.55 8.47 7.69 3k89A1 GLN 269 HA -0.03 0.11 0.80 -0.75 4.36 4.49 3k89A1 GLN 269 HB2 -0.04 0.09 0.12 -0.04 2.15 2.29 3k89A1 GLN 269 HB3 -0.03 -0.06 0.17 -0.04 2.02 2.06 3k89A1 GLN 269 HG2 -0.04 -0.05 -0.03 -0.04 2.40 2.25 3k89A1 GLN 269 HG3 -0.04 0.11 -0.08 -0.04 2.39 2.33 3k89A1 GLN 269 HE21 -0.03 -0.08 -0.04 -0.04 6.97 6.78 3k89A1 GLN 269 HE22 -0.03 0.04 0.01 -0.04 7.69 7.67 3k89A1 GLY 270 H -0.03 0.40 -0.40 -0.55 8.43 7.85 3k89A1 GLY 270 HA2 -0.03 -0.02 0.23 -0.51 4.01 3.68 3k89A1 GLY 270 HA3 -0.03 0.07 0.49 -0.51 4.01 4.03 3k89A1 ILE 271 H -0.04 0.35 -0.17 -0.55 8.25 7.83 3k89A1 ILE 271 HA -0.06 0.08 0.59 -0.75 4.18 4.04 3k89A1 ILE 271 HB -0.06 -0.09 -0.44 -0.04 1.89 1.27 3k89A1 ILE 271 HG12 -0.04 0.16 -0.15 -0.04 1.49 1.42 3k89A1 ILE 271 HG13 -0.04 -0.14 -0.18 -0.04 1.21 0.81 3k89A1 ILE 271 HG23 -0.07 -0.03 -0.30 -0.04 0.93 0.50 3k89A1 ILE 271 HD13 -0.04 0.01 -0.46 -0.04 0.88 0.35 3k89A1 THR 272 H -0.09 0.51 0.40 -0.55 8.28 8.55 3k89A1 THR 272 HA -0.04 0.13 0.80 -0.75 4.39 4.53 3k89A1 THR 272 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 3k89A1 THR 272 HG23 -0.03 0.05 -0.15 -0.04 1.22 1.05 3k89A1 ARG 273 H -0.16 0.48 0.34 -0.55 8.46 8.57 3k89A1 ARG 273 HA -0.09 0.24 1.04 -0.75 4.34 4.78 3k89A1 ARG 273 HB2 -0.68 -0.05 0.07 -0.04 1.90 1.20 3k89A1 ARG 273 HB3 -1.44 0.03 0.01 -0.04 1.80 0.36 3k89A1 ARG 273 HG2 -0.13 0.05 -0.04 -0.04 1.67 1.51 3k89A1 ARG 273 HG3 -0.21 -0.09 -0.31 -0.04 1.67 1.02 3k89A1 ARG 273 HD2 -0.42 -0.07 -0.12 -0.04 3.22 2.57 3k89A1 ARG 273 HD3 -1.52 0.01 -0.08 -0.04 3.22 1.59 3k89A1 ILE 274 H 0.03 0.73 0.23 -0.55 8.25 8.70 3k89A1 ILE 274 HA -0.10 0.36 1.04 -0.75 4.18 4.72 3k89A1 ILE 274 HB 0.03 -0.08 -0.09 -0.04 1.89 1.71 3k89A1 ILE 274 HG12 -0.04 0.06 -0.25 -0.04 1.49 1.21 3k89A1 ILE 274 HG13 -0.04 -0.06 -0.68 -0.04 1.21 0.39 3k89A1 ILE 274 HG23 0.01 -0.03 -0.37 -0.04 0.93 0.51 3k89A1 ILE 274 HD13 -0.03 -0.01 -0.24 -0.04 0.88 0.57 3k89A1 ALA 275 H -0.23 0.62 0.35 -0.55 8.40 8.60 3k89A1 ALA 275 HA -0.04 0.29 1.02 -0.75 4.34 4.85 3k89A1 ALA 275 HB3 -0.98 0.01 0.03 -0.04 1.41 0.43 3k89A1 GLU 276 H -0.14 0.64 0.21 -0.55 8.60 8.76 3k89A1 GLU 276 HA -0.18 0.19 0.79 -0.75 4.29 4.34 3k89A1 GLU 276 HB2 -0.03 -0.04 -0.12 -0.04 2.09 1.86 3k89A1 GLU 276 HB3 -0.06 -0.08 0.17 -0.04 1.99 1.98 3k89A1 GLU 276 HG2 -0.04 0.13 -0.27 -0.04 2.34 2.12 3k89A1 GLU 276 HG3 -0.06 0.06 -0.19 -0.04 2.34 2.12 3k89A1 CYS 277 H -0.38 0.79 0.25 -0.55 8.50 8.61 3k89A1 CYS 277 HA -0.10 0.06 0.50 -0.75 4.58 4.29 3k89A1 CYS 277 HB2 -0.45 0.03 -0.03 -0.04 2.97 2.48 3k89A1 CYS 277 HB3 -0.66 -0.00 0.14 -0.04 2.97 2.41 3k89A1 GLY 278 H 0.05 0.33 0.20 -0.55 8.43 8.46 3k89A1 GLY 278 HA2 0.16 0.06 0.20 -0.51 4.01 3.92 3k89A1 GLY 278 HA3 0.13 0.11 0.49 -0.51 4.01 4.24 3k89A1 PRO 279 HA 0.07 -0.00 0.50 -0.51 4.44 4.50 3k89A1 PRO 279 HB2 0.05 0.22 0.04 -0.04 2.28 2.55 3k89A1 PRO 279 HB3 0.09 -0.06 0.12 -0.04 2.02 2.13 3k89A1 PRO 279 HG2 0.06 0.03 -0.10 -0.04 2.03 1.97 3k89A1 PRO 279 HG3 0.11 0.01 0.00 -0.04 2.03 2.10 3k89A1 PRO 279 HD2 0.10 0.14 0.14 -0.04 3.68 4.02 3k89A1 PRO 279 HD3 0.15 0.10 0.09 -0.04 3.65 3.95 3k89A1 GLY 280 H 0.03 0.03 0.21 -0.55 8.43 8.16 3k89A1 GLY 280 HA2 0.00 0.05 0.37 -0.51 4.01 3.92 3k89A1 GLY 280 HA3 -0.01 0.09 0.52 -0.51 4.01 4.11 3k89A1 LYS 281 H -0.01 0.17 0.16 -0.55 8.42 8.18 3k89A1 LYS 281 HA -0.01 0.18 0.73 -0.75 4.32 4.47 3k89A1 LYS 281 HB2 0.00 0.04 0.17 -0.04 1.87 2.04 3k89A1 LYS 281 HB3 -0.00 0.05 -0.06 -0.04 1.79 1.74 3k89A1 LYS 281 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.35 3k89A1 LYS 281 HG3 -0.00 0.02 -0.09 -0.04 1.46 1.35 3k89A1 LYS 281 HD2 0.00 0.06 -0.01 -0.04 1.69 1.70 3k89A1 LYS 281 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 3k89A1 LYS 281 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3k89A1 LYS 281 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 3k89A1 VAL 282 H -0.04 0.18 0.04 -0.55 8.24 7.87 3k89A1 VAL 282 HA -0.04 0.15 0.31 -0.75 4.13 3.80 3k89A1 VAL 282 HB -0.12 -0.04 0.05 -0.04 2.12 1.97 3k89A1 VAL 282 HG13 -0.13 0.03 -0.14 -0.04 0.97 0.68 3k89A1 VAL 282 HG23 -0.06 0.01 0.00 -0.04 0.95 0.87 3k89A1 LEU 283 H -0.08 0.12 -0.14 -0.55 8.37 7.73 3k89A1 LEU 283 HA -0.05 0.11 0.35 -0.75 4.35 4.00 3k89A1 LEU 283 HB2 0.01 0.03 -0.15 -0.04 1.64 1.49 3k89A1 LEU 283 HB3 0.18 0.08 -0.15 -0.04 1.64 1.71 3k89A1 LEU 283 HG -0.21 -0.07 -0.08 -0.04 1.64 1.24 3k89A1 LEU 283 HD13 -0.22 0.03 -0.35 -0.04 0.93 0.35 3k89A1 LEU 283 HD23 -0.80 0.00 -0.12 -0.04 0.89 -0.07 3k89A1 SER 284 H 0.02 0.02 -0.46 -0.55 8.46 7.50 3k89A1 SER 284 HA 0.08 0.08 0.25 -0.75 4.49 4.14 3k89A1 SER 284 HB2 0.02 0.07 0.00 -0.04 3.95 4.00 3k89A1 SER 284 HB3 0.03 0.16 -0.13 -0.04 3.93 3.94 3k89A1 GLY 285 H 0.03 0.37 -0.28 -0.55 8.43 8.00 3k89A1 GLY 285 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 3k89A1 GLY 285 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 3k89A1 LEU 286 H 0.08 0.39 -0.13 -0.55 8.37 8.16 3k89A1 LEU 286 HA 0.12 0.03 0.40 -0.75 4.35 4.15 3k89A1 LEU 286 HB2 0.33 0.03 0.10 -0.04 1.64 2.05 3k89A1 LEU 286 HB3 0.36 0.20 0.02 -0.04 1.64 2.18 3k89A1 LEU 286 HG 0.02 0.16 0.02 -0.04 1.64 1.80 3k89A1 LEU 286 HD13 -0.10 -0.04 -0.08 -0.04 0.93 0.68 3k89A1 LEU 286 HD23 0.07 -0.01 -0.18 -0.04 0.89 0.73 3k89A1 ILE 287 H 0.19 0.60 -0.18 -0.55 8.25 8.32 3k89A1 ILE 287 HA 0.10 -0.02 0.34 -0.75 4.18 3.83 3k89A1 ILE 287 HB 0.11 0.10 0.07 -0.04 1.89 2.12 3k89A1 ILE 287 HG12 0.08 -0.02 -0.10 -0.04 1.49 1.41 3k89A1 ILE 287 HG13 0.37 -0.00 -0.06 -0.04 1.21 1.48 3k89A1 ILE 287 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 3k89A1 ILE 287 HD13 0.20 -0.04 -0.30 -0.04 0.88 0.69 3k89A1 LYS 288 H 0.07 0.46 -0.23 -0.55 8.42 8.17 3k89A1 LYS 288 HA 0.04 0.13 0.29 -0.75 4.32 4.03 3k89A1 LYS 288 HB2 0.04 0.07 0.08 -0.04 1.87 2.03 3k89A1 LYS 288 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 3k89A1 LYS 288 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 3k89A1 LYS 288 HG3 0.05 0.25 0.08 -0.04 1.46 1.79 3k89A1 LYS 288 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 3k89A1 LYS 288 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 3k89A1 LYS 288 HE2 0.03 -0.10 -0.16 -0.04 2.99 2.72 3k89A1 LYS 288 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3k89A1 ARG 289 H 0.06 0.30 -0.45 -0.55 8.46 7.82 3k89A1 ARG 289 HA 0.04 0.07 0.61 -0.75 4.34 4.30 3k89A1 ARG 289 HB2 0.05 -0.02 0.05 -0.04 1.90 1.94 3k89A1 ARG 289 HB3 0.07 0.07 0.12 -0.04 1.80 2.02 3k89A1 ARG 289 HG2 0.05 -0.01 -0.03 -0.04 1.67 1.64 3k89A1 ARG 289 HG3 0.05 -0.03 -0.05 -0.04 1.67 1.60 3k89A1 ARG 289 HD2 0.03 0.03 0.08 -0.04 3.22 3.32 3k89A1 ARG 289 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 3k89A1 ILE 290 H 0.06 0.41 -0.07 -0.55 8.25 8.10 3k89A1 ILE 290 HA 0.02 -0.03 0.53 -0.75 4.18 3.95 3k89A1 ILE 290 HB 0.00 0.08 0.16 -0.04 1.89 2.10 3k89A1 ILE 290 HG12 0.04 -0.17 0.03 -0.04 1.49 1.35 3k89A1 ILE 290 HG13 0.09 0.09 0.10 -0.04 1.21 1.45 3k89A1 ILE 290 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.70 3k89A1 ILE 290 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 3k89A1 ASP 291 H 0.02 0.68 -0.11 -0.55 8.40 8.43 3k89A1 ASP 291 HA -0.00 0.07 0.77 -0.75 4.63 4.71 3k89A1 ASP 291 HB2 -0.03 0.04 -0.28 -0.04 2.71 2.41 3k89A1 ASP 291 HB3 -0.02 0.01 0.05 -0.04 2.70 2.70 3k89A1 LYS 292 H 0.01 0.15 0.06 -0.55 8.42 8.09 3k89A1 LYS 292 HA 0.02 0.21 0.30 -0.75 4.32 4.10 3k89A1 LYS 292 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 3k89A1 LYS 292 HB3 0.02 -0.01 0.11 -0.04 1.79 1.86 3k89A1 LYS 292 HG2 0.02 0.10 0.08 -0.04 1.46 1.62 3k89A1 LYS 292 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 3k89A1 LYS 292 HD2 0.01 0.00 0.02 -0.04 1.69 1.69 3k89A1 LYS 292 HD3 0.01 -0.05 0.02 -0.04 1.68 1.63 3k89A1 LYS 292 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 3k89A1 LYS 292 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 3k89A1 SER 293 H 0.01 -0.02 -0.42 -0.55 8.46 7.48 3k89A1 SER 293 HA 0.02 0.15 0.66 -0.75 4.49 4.56 3k89A1 SER 293 HB2 0.01 0.01 0.06 -0.04 3.95 4.00 3k89A1 SER 293 HB3 0.01 -0.06 0.02 -0.04 3.93 3.85 3k89A1 LEU 294 H 0.01 0.27 -0.18 -0.55 8.37 7.93 3k89A1 LEU 294 HA 0.01 0.17 0.47 -0.75 4.35 4.25 3k89A1 LEU 294 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 3k89A1 LEU 294 HB3 0.01 -0.05 -0.24 -0.04 1.64 1.31 3k89A1 LEU 294 HG -0.01 -0.08 -0.03 -0.04 1.64 1.48 3k89A1 LEU 294 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.71 3k89A1 LEU 294 HD23 -0.03 -0.01 -0.14 -0.04 0.89 0.67 3k89A1 ASP 295 H 0.05 0.77 0.30 -0.55 8.40 8.98 3k89A1 ASP 295 HA 0.12 0.10 0.70 -0.75 4.63 4.80 3k89A1 ASP 295 HB2 0.15 0.06 0.14 -0.04 2.71 3.03 3k89A1 ASP 295 HB3 0.20 0.00 0.36 -0.04 2.70 3.21 3k89A1 ALA 296 H 0.10 0.31 0.05 -0.55 8.40 8.31 3k89A1 ALA 296 HA 0.15 0.27 0.89 -0.75 4.34 4.89 3k89A1 ALA 296 HB3 0.07 -0.03 -0.04 -0.04 1.41 1.37 3k89A1 ARG 297 H 0.16 0.70 0.36 -0.55 8.46 9.13 3k89A1 ARG 297 HA -0.02 0.20 1.05 -0.75 4.34 4.82 3k89A1 ARG 297 HB2 -0.17 -0.01 0.07 -0.04 1.90 1.75 3k89A1 ARG 297 HB3 -0.23 0.08 -0.03 -0.04 1.80 1.59 3k89A1 ARG 297 HG2 -0.11 0.03 -0.14 -0.04 1.67 1.41 3k89A1 ARG 297 HG3 0.05 -0.02 -0.46 -0.04 1.67 1.20 3k89A1 ARG 297 HD2 -1.51 0.01 -0.08 -0.04 3.22 1.60 3k89A1 ARG 297 HD3 -0.55 -0.02 -0.09 -0.04 3.22 2.51 3k89A1 PRO 298 HA -0.05 0.08 0.78 -0.51 4.44 4.74 3k89A1 PRO 298 HB2 0.00 -0.14 0.06 -0.04 2.28 2.16 3k89A1 PRO 298 HB3 -0.01 0.03 0.23 -0.04 2.02 2.22 3k89A1 PRO 298 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 3k89A1 PRO 298 HG3 -0.01 0.03 0.09 -0.04 2.03 2.10 3k89A1 PRO 298 HD2 -0.03 0.18 0.29 -0.04 3.68 4.08 3k89A1 PRO 298 HD3 -0.01 0.12 0.14 -0.04 3.65 3.87 3k89A1 LEU 299 H -0.02 0.47 0.37 -0.55 8.37 8.64 3k89A1 LEU 299 HA 0.09 0.17 0.72 -0.75 4.35 4.58 3k89A1 LEU 299 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 3k89A1 LEU 299 HB3 0.32 -0.03 0.16 -0.04 1.64 2.05 3k89A1 LEU 299 HG -0.26 0.02 -0.21 -0.04 1.64 1.15 3k89A1 LEU 299 HD13 -0.44 -0.01 -0.13 -0.04 0.93 0.32 3k89A1 LEU 299 HD23 -0.15 0.05 -0.13 -0.04 0.89 0.62 3k89A1 ALA 300 H 0.05 0.12 0.05 -0.55 8.40 8.07 3k89A1 ALA 300 HA 0.10 0.09 0.16 -0.75 4.34 3.94 3k89A1 ALA 300 HB3 0.05 0.06 0.19 -0.04 1.41 1.67 3k89A1 THR 301 H 0.10 0.16 -0.36 -0.55 8.28 7.63 3k89A1 THR 301 HA 0.08 0.17 0.91 -0.75 4.39 4.80 3k89A1 THR 301 HB 0.05 0.05 0.06 -0.04 4.32 4.44 3k89A1 THR 301 HG23 0.04 0.01 -0.17 -0.04 1.22 1.06 3k89A1 PRO 302 HA 0.14 0.14 0.35 -0.51 4.44 4.56 3k89A1 PRO 302 HB2 0.06 0.01 0.08 -0.04 2.28 2.38 3k89A1 PRO 302 HB3 0.07 0.14 0.05 -0.04 2.02 2.23 3k89A1 PRO 302 HG2 0.04 0.09 -0.01 -0.04 2.03 2.11 3k89A1 PRO 302 HG3 0.06 0.12 -0.19 -0.04 2.03 1.98 3k89A1 PRO 302 HD2 0.05 0.11 0.18 -0.04 3.68 3.99 3k89A1 PRO 302 HD3 0.07 0.03 0.17 -0.04 3.65 3.88 3k89A1 ALA 303 H 0.06 0.09 -0.15 -0.55 8.40 7.85 3k89A1 ALA 303 HA 0.05 0.15 0.37 -0.75 4.34 4.15 3k89A1 ALA 303 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 3k89A1 ASP 304 H 0.06 -0.01 -0.24 -0.55 8.40 7.67 3k89A1 ASP 304 HA -0.02 0.12 0.52 -0.75 4.63 4.50 3k89A1 ASP 304 HB2 0.05 -0.22 -0.03 -0.04 2.71 2.47 3k89A1 ASP 304 HB3 -0.00 0.44 -0.02 -0.04 2.70 3.07 3k89A1 TYR 305 H 0.20 0.55 -0.08 -0.55 8.29 8.41 3k89A1 TYR 305 HA 0.11 0.06 0.52 -0.75 4.56 4.49 3k89A1 TYR 305 HB2 0.10 0.13 0.08 -0.04 3.06 3.33 3k89A1 TYR 305 HB3 0.09 0.01 0.09 -0.04 2.98 3.14 3k89A1 TYR 305 HD2 0.16 0.01 -0.06 -0.04 7.15 7.22 3k89A1 TYR 305 HE2 0.25 0.02 -0.06 -0.04 6.85 7.01 3k89A1 ALA 306 H 0.17 0.56 -0.09 -0.55 8.40 8.50 3k89A1 ALA 306 HA -0.01 0.06 0.33 -0.75 4.34 3.96 3k89A1 ALA 306 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 3k89A1 GLY 307 H -0.03 0.40 -0.30 -0.55 8.43 7.96 3k89A1 GLY 307 HA2 -0.09 0.00 0.40 -0.51 4.01 3.81 3k89A1 GLY 307 HA3 -0.10 0.06 0.32 -0.51 4.01 3.78 3k89A1 ALA 308 H -0.18 0.54 -0.12 -0.55 8.40 8.09 3k89A1 ALA 308 HA -0.79 0.02 0.48 -0.75 4.34 3.30 3k89A1 ALA 308 HB3 -0.35 0.02 0.05 -0.04 1.41 1.09 3k89A1 LEU 309 H -0.15 0.61 -0.05 -0.55 8.37 8.23 3k89A1 LEU 309 HA -0.26 0.02 0.31 -0.75 4.35 3.67 3k89A1 LEU 309 HB2 -0.58 0.04 0.08 -0.04 1.64 1.13 3k89A1 LEU 309 HB3 -0.24 0.03 0.05 -0.04 1.64 1.44 3k89A1 LEU 309 HG -0.30 0.02 -0.07 -0.04 1.64 1.24 3k89A1 LEU 309 HD13 -1.03 0.02 -0.04 -0.04 0.93 -0.16 3k89A1 LEU 309 HD23 -0.15 -0.00 -0.04 -0.04 0.89 0.66 3k89A1 ASP 310 H -0.14 0.36 -0.45 -0.55 8.40 7.63 3k89A1 ASP 310 HA -0.08 0.07 0.50 -0.75 4.63 4.37 3k89A1 ASP 310 HB2 -0.07 0.02 0.08 -0.04 2.71 2.70 3k89A1 ASP 310 HB3 -0.09 0.05 0.12 -0.04 2.70 2.74 3k89A1 ALA 311 H -0.20 0.52 -0.00 -0.55 8.40 8.17 3k89A1 ALA 311 HA -0.05 -0.01 0.39 -0.75 4.34 3.93 3k89A1 ALA 311 HB3 -0.32 -0.02 0.12 -0.04 1.41 1.15 3k89A1 TRP 312 H 0.04 0.44 -0.50 -0.55 7.97 7.40 3k89A1 TRP 312 HA 0.03 0.12 0.77 -0.75 4.62 4.79 3k89A1 TRP 312 HB2 0.29 0.07 0.11 -0.04 3.23 3.66 3k89A1 TRP 312 HB3 0.19 -0.08 0.09 -0.04 3.23 3.40 3k89A1 TRP 312 HD1 0.05 0.20 -0.29 -0.04 7.22 7.14 3k89A1 TRP 312 HE1 0.03 -0.00 -0.07 -0.04 10.20 10.11 3k89A1 TRP 312 HE3 0.25 0.02 -0.09 -0.04 7.59 7.73 3k89A1 TRP 312 HZ2 -0.01 0.10 -0.07 -0.04 7.44 7.42 3k89A1 TRP 312 HZ3 -0.34 -0.06 -0.12 -0.04 7.13 6.57 3k89A1 TRP 312 HH2 -0.12 0.05 -0.29 -0.04 7.19 6.80 3k89A1 ALA 313 H 0.03 0.21 -0.24 -0.55 8.40 7.85 3k89A1 ALA 313 HA -0.03 0.16 0.39 -0.75 4.34 4.10 3k89A1 ALA 313 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 3k89A1 HIS 314 H 0.03 0.23 0.25 -0.55 8.41 8.38 3k89A1 HIS 314 HA -0.00 0.08 0.17 -0.75 4.63 4.13 3k89A1 HIS 314 HB2 0.05 -0.03 -0.04 -0.04 3.26 3.20 3k89A1 HIS 314 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 3k89A1 HIS 314 HD2 0.01 -0.05 0.09 -0.04 6.97 6.97 3k89A1 HIS 314 HE1 0.03 -0.07 -0.03 -0.04 7.75 7.63