============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TYR 1 0.840 -64.761 -23.110 19.495 -99.200 -91.000 PHE 5 1.000 -56.915 -7.424 13.182 -99.200 -91.000 TYR 13 0.840 -49.402 1.697 -9.246 -99.200 -91.000 HIS 14 0.900 -44.262 -2.127 -3.681 -99.200 -91.000 TRP 37 1.040 -35.617 6.624 -2.696 -99.200 -91.000 TRP6 37 1.020 -34.873 8.870 -2.829 -99.200 -91.000 TYR 46 0.840 -40.099 8.695 10.904 -99.200 -91.000 PHE 47 1.000 -45.058 5.737 5.566 -99.200 -91.000 PHE 52 1.000 -49.943 5.224 4.968 -99.200 -91.000 PHE 67 1.000 -53.173 22.848 -5.079 -99.200 -91.000 PHE 78 1.000 -58.944 31.266 0.763 -99.200 -91.000 HIS 80 0.900 -61.130 34.844 -4.807 -99.200 -91.000 TYR 85 0.840 -64.351 30.681 -0.732 -99.200 -91.000 HIS 90 0.900 -48.785 21.545 6.272 -99.200 -91.000 PHE 92 1.000 -57.984 21.135 -1.487 -99.200 -91.000 TRP 98 1.040 -53.115 13.076 -5.233 -99.200 -91.000 TRP6 98 1.020 -51.701 14.642 -6.326 -99.200 -91.000 HIS 117 0.900 -61.916 21.228 -10.832 -99.200 -91.000 PHE 125 1.000 -57.539 26.949 -4.062 -99.200 -91.000 PHE 127 1.000 -59.370 30.468 -6.769 -99.200 -91.000 PHE 129 1.000 -57.374 21.169 -7.175 -99.200 -91.000 PHE 133 1.000 -48.033 17.420 -7.823 -99.200 -91.000 TYR 135 0.840 -45.379 11.317 -7.415 -99.200 -91.000 HIS 140 0.900 -27.363 5.487 -5.571 -99.200 -91.000 PHE 157 1.000 -49.864 27.464 -7.275 -99.200 -91.000 PHE 161 1.000 -43.624 18.354 -4.136 -99.200 -91.000 HIS 162 0.900 -43.736 17.901 6.358 -99.200 -91.000 TYR 164 0.840 -42.547 13.716 7.736 -99.200 -91.000 PHE 165 1.000 -35.088 14.422 2.583 -99.200 -91.000 PHE 166 1.000 -33.248 6.113 9.476 -99.200 -91.000 TYR 182 0.840 -33.522 29.940 12.835 -99.200 -91.000 HIS 191 0.900 -34.321 33.085 17.124 -99.200 -91.000 TYR 193 0.840 -28.466 28.463 8.757 -99.200 -91.000 PHE 208 1.000 -33.419 28.070 7.511 -99.200 -91.000 HIS 217 0.900 -25.198 19.789 1.180 -99.200 -91.000 PHE 218 1.000 -29.923 15.444 5.653 -99.200 -91.000 PHE 231 1.000 -35.178 24.690 -3.724 -99.200 -91.000 TYR 235 0.840 -41.445 24.088 -5.365 -99.200 -91.000 TRP 241 1.040 -41.917 18.460 11.562 -99.200 -91.000 TRP6 241 1.020 -42.170 19.333 13.735 -99.200 -91.000 TYR 248 0.840 -39.818 13.528 11.727 -99.200 -91.000 TRP 254 1.040 -43.125 24.476 2.871 -99.200 -91.000 TRP6 254 1.020 -44.172 25.459 4.745 -99.200 -91.000 TRP 269 1.040 -51.655 35.328 -7.922 -99.200 -91.000 TRP6 269 1.020 -53.932 35.555 -7.333 -99.200 -91.000 TYR 273 0.840 -61.172 28.491 -19.188 -99.200 -91.000 TRP 279 1.040 -37.478 21.422 -12.018 -99.200 -91.000 TRP6 279 1.020 -35.559 21.215 -10.643 -99.200 -91.000 PHE 282 1.000 -37.156 15.505 -2.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k25A1 TYR 2 HA 0.01 -0.09 0.23 -0.75 4.56 3.95 3k25A1 TYR 2 HB2 0.01 -0.02 0.06 -0.04 3.06 3.06 3k25A1 TYR 2 HB3 0.01 0.01 -0.05 -0.04 2.98 2.91 3k25A1 TYR 2 HD2 0.01 0.00 0.03 -0.04 7.15 7.15 3k25A1 TYR 2 HE2 0.00 -0.01 0.01 -0.04 6.85 6.82 3k25A1 ASN 3 H 0.12 0.13 0.13 -0.55 8.53 8.36 3k25A1 ASN 3 HA 0.06 0.21 0.98 -0.75 4.76 5.26 3k25A1 ASN 3 HB2 0.04 -0.04 0.03 -0.04 2.88 2.87 3k25A1 ASN 3 HB3 0.03 -0.01 -0.01 -0.04 2.79 2.76 3k25A1 ASN 3 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.90 3k25A1 ASN 3 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.63 3k25A1 ILE 4 H 0.05 0.28 0.15 -0.55 8.25 8.18 3k25A1 ILE 4 HA 0.05 0.14 0.76 -0.75 4.18 4.37 3k25A1 ILE 4 HB 0.06 -0.02 0.03 -0.04 1.89 1.92 3k25A1 ILE 4 HG12 0.05 0.05 0.08 -0.04 1.49 1.62 3k25A1 ILE 4 HG13 0.05 -0.01 -0.52 -0.04 1.21 0.69 3k25A1 ILE 4 HG23 0.09 -0.00 -0.16 -0.04 0.93 0.82 3k25A1 ILE 4 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 3k25A1 SER 5 H 0.07 0.33 0.20 -0.55 8.46 8.52 3k25A1 SER 5 HA 0.00 0.15 0.67 -0.75 4.49 4.57 3k25A1 SER 5 HB2 -0.08 0.01 0.09 -0.04 3.95 3.93 3k25A1 SER 5 HB3 -0.02 0.02 -0.17 -0.04 3.93 3.72 3k25A1 PHE 6 H -0.32 0.28 0.16 -0.55 8.34 7.91 3k25A1 PHE 6 HA 0.01 0.09 0.62 -0.75 4.62 4.58 3k25A1 PHE 6 HB2 0.00 0.07 0.02 -0.04 3.15 3.21 3k25A1 PHE 6 HB3 0.01 0.04 -0.31 -0.04 3.06 2.76 3k25A1 PHE 6 HD2 0.00 0.05 -0.55 -0.04 7.28 6.75 3k25A1 PHE 6 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3k25A1 PHE 6 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.24 3k25A1 THR 7 H 0.17 0.17 0.16 -0.55 8.28 8.23 3k25A1 THR 7 HA 0.01 0.12 0.73 -0.75 4.39 4.50 3k25A1 THR 7 HB 0.04 0.02 0.08 -0.04 4.32 4.42 3k25A1 THR 7 HG23 0.04 -0.02 0.01 -0.04 1.22 1.20 3k25A1 PRO 8 HA 0.25 0.05 0.39 -0.51 4.44 4.62 3k25A1 PRO 8 HB2 0.11 0.12 0.12 -0.04 2.28 2.59 3k25A1 PRO 8 HB3 0.22 -0.02 0.10 -0.04 2.02 2.28 3k25A1 PRO 8 HG2 0.07 0.08 -0.12 -0.04 2.03 2.02 3k25A1 PRO 8 HG3 0.06 0.01 0.03 -0.04 2.03 2.09 3k25A1 PRO 8 HD2 0.04 0.04 0.19 -0.04 3.68 3.90 3k25A1 PRO 8 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 3k25A1 ASP 9 H 0.05 0.10 0.16 -0.55 8.40 8.17 3k25A1 ASP 9 HA 0.03 0.10 0.61 -0.75 4.63 4.62 3k25A1 ASP 9 HB2 -0.00 -0.03 0.11 -0.04 2.71 2.75 3k25A1 ASP 9 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 3k25A1 ARG 10 H 0.03 0.20 0.09 -0.55 8.46 8.22 3k25A1 ARG 10 HA 0.06 0.19 0.66 -0.75 4.34 4.49 3k25A1 ARG 10 HB2 0.06 0.03 -0.22 -0.04 1.90 1.73 3k25A1 ARG 10 HB3 0.04 -0.06 0.05 -0.04 1.80 1.80 3k25A1 ARG 10 HG2 0.07 0.14 -0.15 -0.04 1.67 1.69 3k25A1 ARG 10 HG3 0.10 0.02 0.01 -0.04 1.67 1.76 3k25A1 ARG 10 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.16 3k25A1 ARG 10 HD3 0.06 -0.02 -0.07 -0.04 3.22 3.16 3k25A1 PRO 11 HA 0.02 0.04 0.48 -0.51 4.44 4.47 3k25A1 PRO 11 HB2 0.06 0.01 -0.06 -0.04 2.28 2.25 3k25A1 PRO 11 HB3 0.00 0.06 0.03 -0.04 2.02 2.07 3k25A1 PRO 11 HG2 0.16 -0.01 -0.12 -0.04 2.03 2.02 3k25A1 PRO 11 HG3 0.12 0.11 -0.03 -0.04 2.03 2.19 3k25A1 PRO 11 HD2 0.12 0.10 0.12 -0.04 3.68 3.98 3k25A1 PRO 11 HD3 -0.01 0.20 0.01 -0.04 3.65 3.81 3k25A1 LEU 12 H 0.04 0.09 0.14 -0.55 8.37 8.09 3k25A1 LEU 12 HA 0.01 0.06 0.47 -0.75 4.35 4.13 3k25A1 LEU 12 HB2 0.04 0.01 0.18 -0.04 1.64 1.83 3k25A1 LEU 12 HB3 0.07 -0.07 0.19 -0.04 1.64 1.79 3k25A1 LEU 12 HG -0.02 0.05 0.03 -0.04 1.64 1.66 3k25A1 LEU 12 HD13 0.04 -0.00 0.03 -0.04 0.93 0.96 3k25A1 LEU 12 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.85 3k25A1 THR 13 H -0.03 0.18 0.26 -0.55 8.28 8.14 3k25A1 THR 13 HA -0.03 0.18 1.01 -0.75 4.39 4.80 3k25A1 THR 13 HB -0.08 -0.04 0.05 -0.04 4.32 4.20 3k25A1 THR 13 HG23 -0.32 0.00 -0.23 -0.04 1.22 0.62 3k25A1 TYR 14 H 0.01 0.85 0.40 -0.55 8.29 9.01 3k25A1 TYR 14 HA -0.08 0.11 0.83 -0.75 4.56 4.66 3k25A1 TYR 14 HB2 -0.15 0.14 0.19 -0.04 3.06 3.20 3k25A1 TYR 14 HB3 -0.11 -0.03 -0.02 -0.04 2.98 2.77 3k25A1 TYR 14 HD2 -0.04 0.02 -0.04 -0.04 7.15 7.04 3k25A1 TYR 14 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 3k25A1 HIS 15 H 0.04 0.20 0.19 -0.55 8.41 8.30 3k25A1 HIS 15 HA -0.01 0.35 1.12 -0.75 4.63 5.34 3k25A1 HIS 15 HB2 -0.03 -0.04 0.14 -0.04 3.26 3.29 3k25A1 HIS 15 HB3 -0.01 0.01 -0.02 -0.04 3.20 3.14 3k25A1 HIS 15 HD2 -0.08 0.04 -0.07 -0.04 6.97 6.81 3k25A1 HIS 15 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.55 3k25A1 LEU 16 H 0.04 0.76 0.38 -0.55 8.37 9.01 3k25A1 LEU 16 HA 0.05 0.19 1.02 -0.75 4.35 4.85 3k25A1 LEU 16 HB2 -0.04 -0.02 0.06 -0.04 1.64 1.60 3k25A1 LEU 16 HB3 -0.01 0.00 -0.00 -0.04 1.64 1.58 3k25A1 LEU 16 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 3k25A1 LEU 16 HD13 -0.01 -0.02 -0.38 -0.04 0.93 0.47 3k25A1 LEU 16 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3k25A1 GLU 17 H 0.03 0.23 0.26 -0.55 8.60 8.57 3k25A1 GLU 17 HA 0.04 0.31 0.65 -0.75 4.29 4.54 3k25A1 GLU 17 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 3k25A1 GLU 17 HB3 0.03 -0.04 -0.30 -0.04 1.99 1.64 3k25A1 GLU 17 HG2 0.02 -0.06 -0.28 -0.04 2.34 1.97 3k25A1 GLU 17 HG3 0.02 -0.14 -0.33 -0.04 2.34 1.85 3k25A1 ASP 18 H 0.03 0.67 0.19 -0.55 8.40 8.74 3k25A1 ASP 18 HA 0.00 0.18 0.79 -0.75 4.63 4.85 3k25A1 ASP 18 HB2 0.00 0.15 0.05 -0.04 2.71 2.87 3k25A1 ASP 18 HB3 -0.00 0.04 0.25 -0.04 2.70 2.95 3k25A1 ASP 19 H 0.00 0.28 0.04 -0.55 8.40 8.18 3k25A1 ASP 19 HA 0.01 0.08 0.39 -0.75 4.63 4.35 3k25A1 ASP 19 HB2 0.00 0.07 0.11 -0.04 2.71 2.85 3k25A1 ASP 19 HB3 0.00 0.04 0.09 -0.04 2.70 2.79 3k25A1 GLN 20 H -0.01 -0.06 -0.60 -0.55 8.47 7.26 3k25A1 GLN 20 HA -0.00 0.19 0.62 -0.75 4.36 4.41 3k25A1 GLN 20 HB2 -0.01 -0.10 0.12 -0.04 2.15 2.11 3k25A1 GLN 20 HB3 -0.01 0.07 -0.00 -0.04 2.02 2.03 3k25A1 GLN 20 HG2 -0.00 -0.06 -0.00 -0.04 2.40 2.29 3k25A1 GLN 20 HG3 -0.00 0.04 0.03 -0.04 2.39 2.41 3k25A1 GLN 20 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 3k25A1 GLN 20 HE22 -0.00 -0.06 -0.11 -0.04 7.69 7.48 3k25A1 SER 21 H -0.04 0.05 0.08 -0.55 8.46 8.00 3k25A1 SER 21 HA -0.09 0.16 0.59 -0.75 4.49 4.40 3k25A1 SER 21 HB2 -0.51 0.09 0.04 -0.04 3.95 3.53 3k25A1 SER 21 HB3 -0.17 -0.14 0.16 -0.04 3.93 3.74 3k25A1 LEU 22 H -0.01 0.09 -0.54 -0.55 8.37 7.37 3k25A1 LEU 22 HA 0.01 0.01 0.23 -0.75 4.35 3.85 3k25A1 LEU 22 HB2 0.03 0.20 -0.28 -0.04 1.64 1.55 3k25A1 LEU 22 HB3 0.03 -0.23 0.35 -0.04 1.64 1.74 3k25A1 LEU 22 HG 0.01 -0.03 0.02 -0.04 1.64 1.59 3k25A1 LEU 22 HD13 0.01 0.05 -0.09 -0.04 0.93 0.85 3k25A1 LEU 22 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 3k25A1 ALA 23 H 0.02 0.28 0.01 -0.55 8.40 8.17 3k25A1 ALA 23 HA 0.13 0.43 1.19 -0.75 4.34 5.33 3k25A1 ALA 23 HB3 0.15 -0.00 -0.01 -0.04 1.41 1.51 3k25A1 ARG 24 H 0.21 0.69 0.36 -0.55 8.46 9.16 3k25A1 ARG 24 HA 0.09 0.40 1.07 -0.75 4.34 5.14 3k25A1 ARG 24 HB2 0.09 0.03 -0.02 -0.04 1.90 1.96 3k25A1 ARG 24 HB3 0.06 -0.02 -0.05 -0.04 1.80 1.75 3k25A1 ARG 24 HG2 0.08 0.03 -0.03 -0.04 1.67 1.70 3k25A1 ARG 24 HG3 0.07 -0.02 -0.06 -0.04 1.67 1.61 3k25A1 ARG 24 HD2 0.03 -0.04 -0.22 -0.04 3.22 2.95 3k25A1 ARG 24 HD3 0.02 0.00 -0.12 -0.04 3.22 3.08 3k25A1 LEU 25 H 0.06 0.68 0.39 -0.55 8.37 8.94 3k25A1 LEU 25 HA 0.09 0.24 1.05 -0.75 4.35 4.97 3k25A1 LEU 25 HB2 -0.21 -0.01 -0.15 -0.04 1.64 1.23 3k25A1 LEU 25 HB3 -0.11 -0.09 0.01 -0.04 1.64 1.42 3k25A1 LEU 25 HG -0.13 0.15 0.02 -0.04 1.64 1.65 3k25A1 LEU 25 HD13 -0.50 -0.01 -0.15 -0.04 0.93 0.24 3k25A1 LEU 25 HD23 -0.16 -0.02 -0.42 -0.04 0.89 0.25 3k25A1 SER 26 H -0.07 0.70 0.34 -0.55 8.46 8.88 3k25A1 SER 26 HA -0.20 0.38 1.15 -0.75 4.49 5.07 3k25A1 SER 26 HB2 -0.19 -0.20 0.19 -0.04 3.95 3.71 3k25A1 SER 26 HB3 -0.23 0.07 -0.00 -0.04 3.93 3.73 3k25A1 LEU 27 H -0.18 0.66 0.26 -0.55 8.37 8.56 3k25A1 LEU 27 HA -0.23 0.25 1.04 -0.75 4.35 4.66 3k25A1 LEU 27 HB2 -0.30 -0.02 -0.18 -0.04 1.64 1.10 3k25A1 LEU 27 HB3 -0.20 -0.05 0.00 -0.04 1.64 1.35 3k25A1 LEU 27 HG -0.34 -0.07 -0.27 -0.04 1.64 0.92 3k25A1 LEU 27 HD13 -0.41 0.00 -0.67 -0.04 0.93 -0.19 3k25A1 LEU 27 HD23 -0.91 -0.01 -0.18 -0.04 0.89 -0.25 3k25A1 VAL 28 H -0.14 0.68 0.12 -0.55 8.24 8.36 3k25A1 VAL 28 HA 0.01 0.26 1.04 -0.75 4.13 4.68 3k25A1 VAL 28 HB 0.04 0.04 -0.10 -0.04 2.12 2.06 3k25A1 VAL 28 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 3k25A1 VAL 28 HG23 0.16 -0.02 -0.06 -0.04 0.95 0.98 3k25A1 PRO 29 HA -0.14 -0.07 0.42 -0.51 4.44 4.14 3k25A1 PRO 29 HB2 0.05 0.23 -0.06 -0.04 2.28 2.45 3k25A1 PRO 29 HB3 -0.10 -0.00 -0.03 -0.04 2.02 1.85 3k25A1 PRO 29 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 3k25A1 PRO 29 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 3k25A1 PRO 29 HD2 0.07 0.34 0.34 -0.04 3.68 4.39 3k25A1 PRO 29 HD3 -0.07 0.12 -0.15 -0.04 3.65 3.51 3k25A1 GLY 30 H 0.07 0.19 -0.12 -0.55 8.43 8.03 3k25A1 GLY 30 HA2 0.12 0.03 0.62 -0.51 4.01 4.27 3k25A1 GLY 30 HA3 0.08 0.03 0.35 -0.51 4.01 3.96 3k25A1 ARG 31 H 0.08 0.27 -0.40 -0.55 8.46 7.85 3k25A1 ARG 31 HA 0.11 0.26 0.77 -0.75 4.34 4.72 3k25A1 ARG 31 HB2 0.22 0.03 0.14 -0.04 1.90 2.26 3k25A1 ARG 31 HB3 0.23 0.06 0.17 -0.04 1.80 2.21 3k25A1 ARG 31 HG2 0.08 -0.17 -0.16 -0.04 1.67 1.38 3k25A1 ARG 31 HG3 0.09 0.01 -0.03 -0.04 1.67 1.69 3k25A1 ARG 31 HD2 0.02 0.11 -0.01 -0.04 3.22 3.30 3k25A1 ARG 31 HD3 -0.01 -0.02 -0.16 -0.04 3.22 2.99 3k25A1 GLY 32 H 0.23 0.34 -0.29 -0.55 8.43 8.16 3k25A1 GLY 32 HA2 0.44 0.31 0.37 -0.51 4.01 4.62 3k25A1 GLY 32 HA3 0.12 0.17 0.64 -0.51 4.01 4.43 3k25A1 GLY 33 H -0.24 0.26 0.00 -0.55 8.43 7.91 3k25A1 GLY 33 HA2 -0.50 -0.13 0.19 -0.51 4.01 3.07 3k25A1 GLY 33 HA3 -1.53 0.01 0.32 -0.51 4.01 2.29 3k25A1 LEU 34 H -0.18 0.18 -0.52 -0.55 8.37 7.30 3k25A1 LEU 34 HA -0.10 0.19 0.54 -0.75 4.35 4.22 3k25A1 LEU 34 HB2 -0.01 0.19 -0.09 -0.04 1.64 1.68 3k25A1 LEU 34 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.57 3k25A1 LEU 34 HG -0.13 -0.13 -0.78 -0.04 1.64 0.55 3k25A1 LEU 34 HD13 0.02 0.00 -0.22 -0.04 0.93 0.69 3k25A1 LEU 34 HD23 0.11 0.01 -0.12 -0.04 0.89 0.85 3k25A1 VAL 35 H -0.05 0.30 0.12 -0.55 8.24 8.06 3k25A1 VAL 35 HA -0.20 0.08 0.61 -0.75 4.13 3.86 3k25A1 VAL 35 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 3k25A1 VAL 35 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.53 3k25A1 VAL 35 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.84 3k25A1 THR 36 H -0.33 0.63 0.32 -0.55 8.28 8.35 3k25A1 THR 36 HA -0.65 0.16 0.78 -0.75 4.39 3.93 3k25A1 THR 36 HB -2.58 -0.03 -0.12 -0.04 4.32 1.55 3k25A1 THR 36 HG23 -0.57 0.03 -0.18 -0.04 1.22 0.47 3k25A1 GLU 37 H -0.32 0.23 0.25 -0.55 8.60 8.22 3k25A1 GLU 37 HA -0.11 0.22 0.85 -0.75 4.29 4.50 3k25A1 GLU 37 HB2 -0.11 -0.04 -0.04 -0.04 2.09 1.85 3k25A1 GLU 37 HB3 -0.07 0.03 -0.02 -0.04 1.99 1.90 3k25A1 GLU 37 HG2 -0.36 0.15 -0.38 -0.04 2.34 1.71 3k25A1 GLU 37 HG3 -0.52 -0.06 -0.28 -0.04 2.34 1.44 3k25A1 TRP 38 H 0.14 0.24 0.16 -0.55 7.97 7.96 3k25A1 TRP 38 HA -0.03 0.24 0.90 -0.75 4.62 4.98 3k25A1 TRP 38 HB2 -0.02 0.04 -0.20 -0.04 3.23 3.01 3k25A1 TRP 38 HB3 0.02 -0.06 -0.01 -0.04 3.23 3.14 3k25A1 TRP 38 HD1 0.02 0.13 -0.06 -0.04 7.22 7.28 3k25A1 TRP 38 HE1 0.05 0.02 -0.26 -0.04 10.20 9.97 3k25A1 TRP 38 HE3 0.07 -0.01 -0.17 -0.04 7.59 7.43 3k25A1 TRP 38 HZ2 0.11 0.00 -0.51 -0.04 7.44 7.00 3k25A1 TRP 38 HZ3 0.20 0.02 -0.11 -0.04 7.13 7.20 3k25A1 TRP 38 HH2 0.19 0.10 -0.11 -0.04 7.19 7.33 3k25A1 THR 39 H 0.36 0.79 0.35 -0.55 8.28 9.23 3k25A1 THR 39 HA -0.14 0.26 1.07 -0.75 4.39 4.82 3k25A1 THR 39 HB -0.02 -0.07 -0.31 -0.04 4.32 3.88 3k25A1 THR 39 HG23 -0.02 -0.01 -0.35 -0.04 1.22 0.80 3k25A1 VAL 40 H -0.14 0.59 0.21 -0.55 8.24 8.35 3k25A1 VAL 40 HA 0.07 0.21 0.96 -0.75 4.13 4.61 3k25A1 VAL 40 HB 0.16 0.05 0.02 -0.04 2.12 2.31 3k25A1 VAL 40 HG13 0.06 0.00 -0.10 -0.04 0.97 0.89 3k25A1 VAL 40 HG23 -0.24 -0.01 0.09 -0.04 0.95 0.74 3k25A1 GLN 41 H 0.05 0.93 0.34 -0.55 8.47 9.25 3k25A1 GLN 41 HA 0.03 0.02 0.41 -0.75 4.36 4.06 3k25A1 GLN 41 HB2 0.02 0.22 0.17 -0.04 2.15 2.52 3k25A1 GLN 41 HB3 0.02 -0.04 0.25 -0.04 2.02 2.21 3k25A1 GLN 41 HG2 0.08 0.02 0.03 -0.04 2.40 2.49 3k25A1 GLN 41 HG3 0.18 -0.01 -0.21 -0.04 2.39 2.31 3k25A1 GLN 41 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 3k25A1 GLN 41 HE22 0.00 0.07 -0.05 -0.04 7.69 7.67 3k25A1 GLY 42 H 0.01 0.10 -0.40 -0.55 8.43 7.59 3k25A1 GLY 42 HA2 -0.01 -0.04 0.20 -0.51 4.01 3.65 3k25A1 GLY 42 HA3 -0.01 0.13 0.43 -0.51 4.01 4.05 3k25A1 GLN 43 H -0.04 0.41 -0.51 -0.55 8.47 7.78 3k25A1 GLN 43 HA -0.07 0.18 0.78 -0.75 4.36 4.49 3k25A1 GLN 43 HB2 -0.03 0.02 0.00 -0.04 2.15 2.10 3k25A1 GLN 43 HB3 -0.03 0.01 0.02 -0.04 2.02 1.99 3k25A1 GLN 43 HG2 -0.05 0.54 0.23 -0.04 2.40 3.08 3k25A1 GLN 43 HG3 -0.09 -0.13 -0.02 -0.04 2.39 2.12 3k25A1 GLN 43 HE21 -0.03 0.06 0.00 -0.04 6.97 6.96 3k25A1 GLN 43 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 3k25A1 PRO 44 HA -0.12 0.07 0.66 -0.51 4.44 4.54 3k25A1 PRO 44 HB2 -0.39 0.14 0.12 -0.04 2.28 2.11 3k25A1 PRO 44 HB3 -0.23 -0.01 0.14 -0.04 2.02 1.88 3k25A1 PRO 44 HG2 -0.75 0.01 0.18 -0.04 2.03 1.43 3k25A1 PRO 44 HG3 -0.56 0.01 0.13 -0.04 2.03 1.56 3k25A1 PRO 44 HD2 -0.15 0.07 0.26 -0.04 3.68 3.83 3k25A1 PRO 44 HD3 -0.16 0.21 0.24 -0.04 3.65 3.91 3k25A1 ILE 45 H -0.19 0.52 0.49 -0.55 8.25 8.52 3k25A1 ILE 45 HA -0.01 0.14 0.70 -0.75 4.18 4.26 3k25A1 ILE 45 HB -0.47 0.01 0.04 -0.04 1.89 1.43 3k25A1 ILE 45 HG12 -0.16 -0.02 -0.25 -0.04 1.49 1.03 3k25A1 ILE 45 HG13 -0.09 -0.01 0.07 -0.04 1.21 1.14 3k25A1 ILE 45 HG23 -1.12 -0.01 -0.03 -0.04 0.93 -0.28 3k25A1 ILE 45 HD13 -1.37 -0.01 -0.10 -0.04 0.88 -0.64 3k25A1 LEU 46 H 0.06 0.12 0.17 -0.55 8.37 8.18 3k25A1 LEU 46 HA 0.28 0.24 1.06 -0.75 4.35 5.18 3k25A1 LEU 46 HB2 0.15 -0.24 0.11 -0.04 1.64 1.61 3k25A1 LEU 46 HB3 0.14 0.16 0.07 -0.04 1.64 1.97 3k25A1 LEU 46 HG 0.44 -0.08 -0.21 -0.04 1.64 1.75 3k25A1 LEU 46 HD13 0.14 -0.02 -0.34 -0.04 0.93 0.67 3k25A1 LEU 46 HD23 0.03 0.04 -0.14 -0.04 0.89 0.78 3k25A1 TYR 47 H 0.38 0.80 0.31 -0.55 8.29 9.23 3k25A1 TYR 47 HA 0.22 0.11 0.77 -0.75 4.56 4.91 3k25A1 TYR 47 HB2 0.41 0.11 -0.09 -0.04 3.06 3.45 3k25A1 TYR 47 HB3 0.26 0.02 -0.11 -0.04 2.98 3.12 3k25A1 TYR 47 HD2 0.06 0.02 -0.25 -0.04 7.15 6.94 3k25A1 TYR 47 HE2 -0.03 0.02 -0.16 -0.04 6.85 6.65 3k25A1 PHE 48 H -0.54 0.19 0.12 -0.55 8.34 7.55 3k25A1 PHE 48 HA -0.35 0.14 0.81 -0.75 4.62 4.47 3k25A1 PHE 48 HB2 -0.18 0.17 -0.37 -0.04 3.15 2.73 3k25A1 PHE 48 HB3 -0.23 -0.08 -0.03 -0.04 3.06 2.67 3k25A1 PHE 48 HD2 -0.24 -0.06 -0.22 -0.04 7.28 6.72 3k25A1 PHE 48 HE2 -0.46 0.05 -0.23 -0.04 7.38 6.70 3k25A1 PHE 48 HZ -2.22 0.06 -0.15 -0.04 7.32 4.97 3k25A1 ASP 49 H -0.67 0.66 0.21 -0.55 8.40 8.05 3k25A1 ASP 49 HA -0.34 0.05 0.68 -0.75 4.63 4.27 3k25A1 ASP 49 HB2 -0.07 0.08 0.14 -0.04 2.71 2.82 3k25A1 ASP 49 HB3 -0.26 0.05 0.28 -0.04 2.70 2.73 3k25A1 ARG 50 H -0.20 0.31 0.17 -0.55 8.46 8.18 3k25A1 ARG 50 HA -0.13 0.12 0.27 -0.75 4.34 3.85 3k25A1 ARG 50 HB2 -0.02 -0.06 0.12 -0.04 1.90 1.90 3k25A1 ARG 50 HB3 0.06 0.06 -0.05 -0.04 1.80 1.82 3k25A1 ARG 50 HG2 0.20 0.02 -0.06 -0.04 1.67 1.78 3k25A1 ARG 50 HG3 0.03 0.11 0.03 -0.04 1.67 1.81 3k25A1 ARG 50 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 3k25A1 ARG 50 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 3k25A1 GLU 51 H -0.05 0.08 -0.04 -0.55 8.60 8.04 3k25A1 GLU 51 HA 0.02 0.12 0.38 -0.75 4.29 4.06 3k25A1 GLU 51 HB2 -0.01 -0.07 0.09 -0.04 2.09 2.06 3k25A1 GLU 51 HB3 0.01 0.06 -0.03 -0.04 1.99 1.98 3k25A1 GLU 51 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3k25A1 GLU 51 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 3k25A1 ARG 52 H -0.05 0.03 -0.25 -0.55 8.46 7.65 3k25A1 ARG 52 HA 0.00 0.02 0.38 -0.75 4.34 4.00 3k25A1 ARG 52 HB2 -0.01 -0.09 0.08 -0.04 1.90 1.84 3k25A1 ARG 52 HB3 -0.07 0.13 0.07 -0.04 1.80 1.89 3k25A1 ARG 52 HG2 0.01 0.12 -0.19 -0.04 1.67 1.57 3k25A1 ARG 52 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 3k25A1 ARG 52 HD2 0.02 -0.09 -0.00 -0.04 3.22 3.11 3k25A1 ARG 52 HD3 -0.03 -0.06 -0.00 -0.04 3.22 3.09 3k25A1 PHE 53 H -0.00 0.34 -0.31 -0.55 8.34 7.81 3k25A1 PHE 53 HA -0.08 0.08 0.17 -0.75 4.62 4.04 3k25A1 PHE 53 HB2 -0.43 0.01 0.01 -0.04 3.15 2.70 3k25A1 PHE 53 HB3 -0.07 0.11 -0.02 -0.04 3.06 3.03 3k25A1 PHE 53 HD2 0.07 0.00 -0.09 -0.04 7.28 7.22 3k25A1 PHE 53 HE2 0.11 0.01 -0.06 -0.04 7.38 7.40 3k25A1 PHE 53 HZ 0.08 -0.03 -0.04 -0.04 7.32 7.30 3k25A1 GLN 54 H 0.03 0.31 -0.96 -0.55 8.47 7.30 3k25A1 GLN 54 HA -0.06 0.08 0.55 -0.75 4.36 4.17 3k25A1 GLN 54 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 3k25A1 GLN 54 HB3 0.02 -0.13 0.08 -0.04 2.02 1.95 3k25A1 GLN 54 HG2 0.08 0.09 -0.06 -0.04 2.40 2.47 3k25A1 GLN 54 HG3 0.04 -0.10 0.17 -0.04 2.39 2.47 3k25A1 GLN 54 HE21 0.08 -0.03 -0.03 -0.04 6.97 6.95 3k25A1 GLN 54 HE22 0.09 0.06 -0.06 -0.04 7.69 7.74 3k25A1 ASP 55 H -0.02 0.38 0.01 -0.55 8.40 8.22 3k25A1 ASP 55 HA -0.03 0.09 0.67 -0.75 4.63 4.61 3k25A1 ASP 55 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.79 3k25A1 ASP 55 HB3 -0.01 0.05 0.26 -0.04 2.70 2.96 3k25A1 PRO 56 HA -0.14 0.16 0.22 -0.51 4.44 4.18 3k25A1 PRO 56 HB2 -0.05 0.01 0.03 -0.04 2.28 2.23 3k25A1 PRO 56 HB3 -0.10 0.03 0.09 -0.04 2.02 2.00 3k25A1 PRO 56 HG2 -0.04 -0.03 -0.02 -0.04 2.03 1.90 3k25A1 PRO 56 HG3 -0.05 -0.01 0.06 -0.04 2.03 2.00 3k25A1 PRO 56 HD2 -0.04 -0.05 0.27 -0.04 3.68 3.82 3k25A1 PRO 56 HD3 -0.07 0.34 0.30 -0.04 3.65 4.18 3k25A1 SER 57 H -0.02 -0.08 -0.75 -0.55 8.46 7.06 3k25A1 SER 57 HA 0.00 0.17 0.64 -0.75 4.49 4.55 3k25A1 SER 57 HB2 0.01 -0.02 0.03 -0.04 3.95 3.93 3k25A1 SER 57 HB3 -0.00 -0.05 -0.02 -0.04 3.93 3.82 3k25A1 LEU 58 H -0.00 0.41 -0.02 -0.55 8.37 8.22 3k25A1 LEU 58 HA 0.03 -0.02 0.55 -0.75 4.35 4.15 3k25A1 LEU 58 HB2 0.01 0.20 0.13 -0.04 1.64 1.94 3k25A1 LEU 58 HB3 0.03 0.07 -0.05 -0.04 1.64 1.65 3k25A1 LEU 58 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 3k25A1 LEU 58 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 3k25A1 LEU 58 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 3k25A1 SER 59 H 0.05 0.00 0.11 -0.55 8.46 8.07 3k25A1 SER 59 HA 0.07 0.10 0.34 -0.75 4.49 4.23 3k25A1 SER 59 HB2 0.08 0.05 0.00 -0.04 3.95 4.04 3k25A1 SER 59 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 3k25A1 VAL 60 H 0.08 0.12 0.09 -0.55 8.24 7.98 3k25A1 VAL 60 HA 0.07 0.06 0.38 -0.75 4.13 3.88 3k25A1 VAL 60 HB 0.27 0.08 0.01 -0.04 2.12 2.43 3k25A1 VAL 60 HG13 0.09 -0.00 0.05 -0.04 0.97 1.06 3k25A1 VAL 60 HG23 0.02 -0.03 -0.27 -0.04 0.95 0.64 3k25A1 ARG 61 H -0.18 0.15 0.03 -0.55 8.46 7.92 3k25A1 ARG 61 HA -0.33 0.17 0.77 -0.75 4.34 4.21 3k25A1 ARG 61 HB2 -0.07 -0.07 0.17 -0.04 1.90 1.89 3k25A1 ARG 61 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 3k25A1 ARG 61 HG2 0.06 0.14 -0.38 -0.04 1.67 1.45 3k25A1 ARG 61 HG3 0.08 -0.05 -0.07 -0.04 1.67 1.59 3k25A1 ARG 61 HD2 0.23 -0.06 -0.06 -0.04 3.22 3.28 3k25A1 ARG 61 HD3 0.25 0.05 -0.04 -0.04 3.22 3.44 3k25A1 GLY 62 H -1.68 0.32 -0.01 -0.55 8.43 6.51 3k25A1 GLY 62 HA2 -0.63 0.01 0.29 -0.51 4.01 3.17 3k25A1 GLY 62 HA3 -0.13 -0.01 0.89 -0.51 4.01 4.25 3k25A1 GLY 63 H 0.17 0.54 0.38 -0.55 8.43 8.97 3k25A1 GLY 63 HA2 -0.01 0.04 0.34 -0.51 4.01 3.87 3k25A1 GLY 63 HA3 -0.01 0.07 0.59 -0.51 4.01 4.15 3k25A1 ILE 64 H 0.02 0.46 0.15 -0.55 8.25 8.33 3k25A1 ILE 64 HA 0.13 0.22 0.70 -0.75 4.18 4.48 3k25A1 ILE 64 HB 0.09 -0.08 0.16 -0.04 1.89 2.02 3k25A1 ILE 64 HG12 -0.14 0.02 -0.26 -0.04 1.49 1.07 3k25A1 ILE 64 HG13 -0.02 -0.06 -0.47 -0.04 1.21 0.62 3k25A1 ILE 64 HG23 0.19 0.01 -0.11 -0.04 0.93 0.97 3k25A1 ILE 64 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.54 3k25A1 PRO 65 HA 0.05 0.10 0.49 -0.51 4.44 4.56 3k25A1 PRO 65 HB2 -0.05 -0.05 -0.04 -0.04 2.28 2.09 3k25A1 PRO 65 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 3k25A1 PRO 65 HG2 0.09 0.05 -0.04 -0.04 2.03 2.09 3k25A1 PRO 65 HG3 0.07 0.04 -0.05 -0.04 2.03 2.05 3k25A1 PRO 65 HD2 0.24 0.34 -0.01 -0.04 3.68 4.21 3k25A1 PRO 65 HD3 0.22 0.21 -0.59 -0.04 3.65 3.45 3k25A1 ILE 66 H 0.01 0.21 0.17 -0.55 8.25 8.09 3k25A1 ILE 66 HA -0.21 0.24 0.92 -0.75 4.18 4.38 3k25A1 ILE 66 HB 0.07 0.02 0.03 -0.04 1.89 1.97 3k25A1 ILE 66 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 3k25A1 ILE 66 HG13 0.02 0.05 -0.08 -0.04 1.21 1.16 3k25A1 ILE 66 HG23 0.05 -0.03 -0.20 -0.04 0.93 0.71 3k25A1 ILE 66 HD13 -0.23 0.07 -0.04 -0.04 0.88 0.64 3k25A1 LEU 67 H -0.24 0.83 0.30 -0.55 8.37 8.72 3k25A1 LEU 67 HA -0.15 0.31 0.97 -0.75 4.35 4.73 3k25A1 LEU 67 HB2 -0.41 -0.17 0.05 -0.04 1.64 1.06 3k25A1 LEU 67 HB3 -0.35 0.06 0.09 -0.04 1.64 1.39 3k25A1 LEU 67 HG -0.23 0.14 -0.38 -0.04 1.64 1.12 3k25A1 LEU 67 HD13 -0.68 -0.04 -0.19 -0.04 0.93 -0.03 3k25A1 LEU 67 HD23 -0.48 0.01 -0.36 -0.04 0.89 0.02 3k25A1 PHE 68 H -0.15 0.44 0.22 -0.55 8.34 8.30 3k25A1 PHE 68 HA -0.35 0.25 0.61 -0.75 4.62 4.38 3k25A1 PHE 68 HB2 -0.15 0.09 -0.12 -0.04 3.15 2.93 3k25A1 PHE 68 HB3 -0.23 -0.08 -0.08 -0.04 3.06 2.63 3k25A1 PHE 68 HD2 -0.37 -0.00 -0.14 -0.04 7.28 6.74 3k25A1 PHE 68 HE2 -1.25 -0.01 -0.12 -0.04 7.38 5.97 3k25A1 PHE 68 HZ -0.44 -0.00 -0.08 -0.04 7.32 6.75 3k25A1 PRO 69 HA -1.42 0.23 0.41 -0.51 4.44 3.14 3k25A1 PRO 69 HB2 -1.54 0.07 0.19 -0.04 2.28 0.96 3k25A1 PRO 69 HB3 -2.59 0.04 0.11 -0.04 2.02 -0.46 3k25A1 PRO 69 HG2 -1.14 0.04 -0.08 -0.04 2.03 0.81 3k25A1 PRO 69 HG3 -2.18 0.09 0.04 -0.04 2.03 -0.05 3k25A1 PRO 69 HD2 -1.40 0.02 0.43 -0.04 3.68 2.69 3k25A1 PRO 69 HD3 -2.15 0.08 0.13 -0.04 3.65 1.68 3k25A1 ILE 70 H -0.53 0.19 -0.23 -0.55 8.25 7.13 3k25A1 ILE 70 HA -0.40 0.13 0.50 -0.75 4.18 3.66 3k25A1 ILE 70 HB -0.30 -0.03 -0.13 -0.04 1.89 1.38 3k25A1 ILE 70 HG12 -0.36 -0.04 -0.23 -0.04 1.49 0.81 3k25A1 ILE 70 HG13 -0.28 -0.08 -0.52 -0.04 1.21 0.28 3k25A1 ILE 70 HG23 -0.45 0.00 -0.32 -0.04 0.93 0.12 3k25A1 ILE 70 HD13 -0.19 0.05 -0.30 -0.04 0.88 0.40 3k25A1 CYS 71 H -0.37 0.23 -0.04 -0.55 8.50 7.78 3k25A1 CYS 71 HA -0.53 0.13 0.72 -0.75 4.58 4.15 3k25A1 CYS 71 HB2 -0.77 0.12 -0.08 -0.04 2.97 2.20 3k25A1 CYS 71 HB3 -2.87 0.01 -0.11 -0.04 2.97 -0.05 3k25A1 GLY 72 H 0.00 0.16 0.03 -0.55 8.43 8.08 3k25A1 GLY 72 HA2 -0.23 0.06 0.26 -0.51 4.01 3.59 3k25A1 GLY 72 HA3 -0.05 0.10 0.56 -0.51 4.01 4.11 3k25A1 ASN 73 H -0.10 0.14 0.15 -0.55 8.53 8.17 3k25A1 ASN 73 HA -0.15 0.23 0.86 -0.75 4.76 4.95 3k25A1 ASN 73 HB2 -0.07 0.04 0.13 -0.04 2.88 2.93 3k25A1 ASN 73 HB3 -0.13 -0.02 -0.03 -0.04 2.79 2.57 3k25A1 ASN 73 HD21 -0.05 0.07 -0.03 -0.04 7.03 6.98 3k25A1 ASN 73 HD22 -0.10 -0.02 -0.03 -0.04 7.74 7.55 3k25A1 LEU 74 H -0.04 0.24 0.14 -0.55 8.37 8.15 3k25A1 LEU 74 HA -0.03 0.18 0.92 -0.75 4.35 4.67 3k25A1 LEU 74 HB2 0.03 -0.07 -0.08 -0.04 1.64 1.48 3k25A1 LEU 74 HB3 0.04 0.25 0.02 -0.04 1.64 1.91 3k25A1 LEU 74 HG -0.08 -0.03 -0.32 -0.04 1.64 1.17 3k25A1 LEU 74 HD13 0.03 0.04 -0.32 -0.04 0.93 0.64 3k25A1 LEU 74 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 3k25A1 PRO 75 HA 0.01 0.02 0.50 -0.51 4.44 4.45 3k25A1 PRO 75 HB2 0.02 0.07 0.11 -0.04 2.28 2.44 3k25A1 PRO 75 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 3k25A1 PRO 75 HG2 0.02 0.07 0.10 -0.04 2.03 2.18 3k25A1 PRO 75 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 3k25A1 PRO 75 HD2 0.03 0.19 0.24 -0.04 3.68 4.11 3k25A1 PRO 75 HD3 -0.00 0.10 0.25 -0.04 3.65 3.96 3k25A1 GLN 76 H 0.01 0.14 0.23 -0.55 8.47 8.30 3k25A1 GLN 76 HA 0.01 0.00 0.34 -0.75 4.36 3.96 3k25A1 GLN 76 HB2 0.03 0.17 0.14 -0.04 2.15 2.45 3k25A1 GLN 76 HB3 0.02 -0.02 0.11 -0.04 2.02 2.09 3k25A1 GLN 76 HG2 0.02 -0.06 -0.64 -0.04 2.40 1.68 3k25A1 GLN 76 HG3 0.02 0.02 -0.12 -0.04 2.39 2.26 3k25A1 GLN 76 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 3k25A1 GLN 76 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 3k25A1 ASP 77 H 0.02 0.51 -0.57 -0.55 8.40 7.80 3k25A1 ASP 77 HA 0.02 -0.05 0.30 -0.75 4.63 4.15 3k25A1 ASP 77 HB2 0.02 0.10 -0.35 -0.04 2.71 2.44 3k25A1 ASP 77 HB3 0.03 -0.04 0.19 -0.04 2.70 2.84 3k25A1 GLN 78 H 0.08 0.38 -0.35 -0.55 8.47 8.03 3k25A1 GLN 78 HA 0.21 0.17 0.78 -0.75 4.36 4.76 3k25A1 GLN 78 HB2 0.04 0.10 0.06 -0.04 2.15 2.31 3k25A1 GLN 78 HB3 0.05 0.04 -0.32 -0.04 2.02 1.76 3k25A1 GLN 78 HG2 0.04 0.00 -0.16 -0.04 2.40 2.25 3k25A1 GLN 78 HG3 0.06 -0.05 -0.40 -0.04 2.39 1.96 3k25A1 GLN 78 HE21 -0.01 -0.07 -0.09 -0.04 6.97 6.76 3k25A1 GLN 78 HE22 0.01 0.12 -0.13 -0.04 7.69 7.65 3k25A1 PHE 79 H 0.10 0.63 0.32 -0.55 8.34 8.83 3k25A1 PHE 79 HA 0.07 0.06 0.61 -0.75 4.62 4.61 3k25A1 PHE 79 HB2 0.07 0.08 -0.03 -0.04 3.15 3.23 3k25A1 PHE 79 HB3 0.04 -0.05 -0.25 -0.04 3.06 2.76 3k25A1 PHE 79 HD2 0.11 0.05 -0.23 -0.04 7.28 7.18 3k25A1 PHE 79 HE2 0.12 0.10 -0.16 -0.04 7.38 7.40 3k25A1 PHE 79 HZ 0.10 -0.01 -0.07 -0.04 7.32 7.30 3k25A1 ASN 80 H 0.16 0.13 0.15 -0.55 8.53 8.42 3k25A1 ASN 80 HA -0.02 0.24 0.94 -0.75 4.76 5.16 3k25A1 ASN 80 HB2 0.08 -0.06 0.08 -0.04 2.88 2.94 3k25A1 ASN 80 HB3 0.05 -0.00 -0.12 -0.04 2.79 2.68 3k25A1 ASN 80 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.89 3k25A1 ASN 80 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 3k25A1 HIS 81 H 0.16 0.82 0.08 -0.55 8.41 8.92 3k25A1 HIS 81 HA 0.16 0.07 0.65 -0.75 4.63 4.76 3k25A1 HIS 81 HB2 0.23 0.09 -0.16 -0.04 3.26 3.38 3k25A1 HIS 81 HB3 -0.10 0.01 -0.04 -0.04 3.20 3.03 3k25A1 HIS 81 HD2 -0.21 -0.01 -0.12 -0.04 6.97 6.59 3k25A1 HIS 81 HE1 0.34 -0.02 -0.04 -0.04 7.75 7.98 3k25A1 ALA 82 H -0.22 0.16 0.06 -0.55 8.40 7.85 3k25A1 ALA 82 HA -0.15 0.01 0.34 -0.75 4.34 3.79 3k25A1 ALA 82 HB3 -0.29 0.05 0.06 -0.04 1.41 1.19 3k25A1 GLY 83 H -0.02 0.07 -0.19 -0.55 8.43 7.75 3k25A1 GLY 83 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 3k25A1 GLY 83 HA3 -0.02 0.08 0.44 -0.51 4.01 3.99 3k25A1 LYS 84 H -0.00 0.57 -0.34 -0.55 8.42 8.09 3k25A1 LYS 84 HA -0.09 -0.01 0.42 -0.75 4.32 3.88 3k25A1 LYS 84 HB2 0.15 0.13 0.05 -0.04 1.87 2.16 3k25A1 LYS 84 HB3 -0.28 0.01 0.09 -0.04 1.79 1.57 3k25A1 LYS 84 HG2 -0.01 0.14 0.17 -0.04 1.46 1.72 3k25A1 LYS 84 HG3 0.00 -0.02 0.07 -0.04 1.46 1.48 3k25A1 LYS 84 HD2 -0.10 0.00 0.06 -0.04 1.69 1.61 3k25A1 LYS 84 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.54 3k25A1 LYS 84 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.95 3k25A1 LYS 84 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 3k25A1 SER 85 H -0.27 0.13 0.20 -0.55 8.46 7.98 3k25A1 SER 85 HA -0.13 0.17 0.95 -0.75 4.49 4.73 3k25A1 SER 85 HB2 -0.09 0.00 -0.04 -0.04 3.95 3.79 3k25A1 SER 85 HB3 -0.15 -0.04 0.08 -0.04 3.93 3.78 3k25A1 TYR 86 H -0.21 0.57 0.30 -0.55 8.29 8.40 3k25A1 TYR 86 HA -0.10 0.18 1.01 -0.75 4.56 4.90 3k25A1 TYR 86 HB2 -1.11 -0.00 0.01 -0.04 3.06 1.92 3k25A1 TYR 86 HB3 -0.02 0.19 -0.07 -0.04 2.98 3.03 3k25A1 TYR 86 HD2 -0.25 0.05 -0.33 -0.04 7.15 6.58 3k25A1 TYR 86 HE2 -0.07 0.08 -0.13 -0.04 6.85 6.69 3k25A1 ARG 87 H 0.10 0.21 0.24 -0.55 8.46 8.47 3k25A1 ARG 87 HA 0.12 0.33 1.09 -0.75 4.34 5.13 3k25A1 ARG 87 HB2 0.07 -0.04 0.16 -0.04 1.90 2.04 3k25A1 ARG 87 HB3 0.06 0.03 0.05 -0.04 1.80 1.89 3k25A1 ARG 87 HG2 -0.01 -0.06 -0.08 -0.04 1.67 1.48 3k25A1 ARG 87 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.59 3k25A1 ARG 87 HD2 0.03 0.09 -0.18 -0.04 3.22 3.13 3k25A1 ARG 87 HD3 -0.00 -0.08 -0.12 -0.04 3.22 2.98 3k25A1 LEU 88 H 0.14 0.57 0.18 -0.55 8.37 8.71 3k25A1 LEU 88 HA 0.14 0.12 0.88 -0.75 4.35 4.74 3k25A1 LEU 88 HB2 0.12 -0.06 -0.09 -0.04 1.64 1.57 3k25A1 LEU 88 HB3 -0.04 -0.00 -0.14 -0.04 1.64 1.42 3k25A1 LEU 88 HG 0.39 0.25 -0.32 -0.04 1.64 1.92 3k25A1 LEU 88 HD13 -0.10 -0.04 -0.15 -0.04 0.93 0.60 3k25A1 LEU 88 HD23 0.11 -0.03 -0.04 -0.04 0.89 0.89 3k25A1 LYS 89 H 0.06 0.15 0.07 -0.55 8.42 8.14 3k25A1 LYS 89 HA -0.00 0.05 0.49 -0.75 4.32 4.10 3k25A1 LYS 89 HB2 0.03 0.14 0.02 -0.04 1.87 2.03 3k25A1 LYS 89 HB3 0.01 -0.01 0.08 -0.04 1.79 1.82 3k25A1 LYS 89 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 3k25A1 LYS 89 HG3 0.06 -0.01 0.00 -0.04 1.46 1.47 3k25A1 LYS 89 HD2 0.06 0.05 0.00 -0.04 1.69 1.76 3k25A1 LYS 89 HD3 0.03 0.00 0.01 -0.04 1.68 1.69 3k25A1 LYS 89 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3k25A1 LYS 89 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 3k25A1 GLN 90 H -0.07 0.08 0.12 -0.55 8.47 8.05 3k25A1 GLN 90 HA -0.22 0.15 0.36 -0.75 4.36 3.89 3k25A1 GLN 90 HB2 -0.17 -0.05 0.05 -0.04 2.15 1.94 3k25A1 GLN 90 HB3 -0.17 0.03 0.08 -0.04 2.02 1.92 3k25A1 GLN 90 HG2 -1.12 0.06 -0.36 -0.04 2.40 0.93 3k25A1 GLN 90 HG3 -0.50 -0.17 -0.57 -0.04 2.39 1.12 3k25A1 GLN 90 HE21 -0.10 0.01 -0.06 -0.04 6.97 6.77 3k25A1 GLN 90 HE22 -0.13 0.05 -0.08 -0.04 7.69 7.48 3k25A1 HIS 91 H -0.26 0.52 0.12 -0.55 8.41 8.25 3k25A1 HIS 91 HA -0.28 0.07 0.29 -0.75 4.63 3.95 3k25A1 HIS 91 HB2 -0.08 0.41 0.22 -0.04 3.26 3.78 3k25A1 HIS 91 HB3 -0.12 -0.03 0.17 -0.04 3.20 3.18 3k25A1 HIS 91 HD2 -0.01 0.09 -0.16 -0.04 6.97 6.85 3k25A1 HIS 91 HE1 0.06 0.00 -0.07 -0.04 7.75 7.69 3k25A1 GLY 92 H -0.17 0.43 -0.25 -0.55 8.43 7.89 3k25A1 GLY 92 HA2 -0.36 0.02 0.20 -0.51 4.01 3.36 3k25A1 GLY 92 HA3 -0.52 0.10 0.23 -0.51 4.01 3.31 3k25A1 PHE 93 H -0.92 0.32 0.41 -0.55 8.34 7.60 3k25A1 PHE 93 HA 0.04 0.22 0.91 -0.75 4.62 5.03 3k25A1 PHE 93 HB2 0.06 -0.00 0.01 -0.04 3.15 3.18 3k25A1 PHE 93 HB3 0.03 0.04 -0.07 -0.04 3.06 3.02 3k25A1 PHE 93 HD2 0.04 0.03 -0.21 -0.04 7.28 7.10 3k25A1 PHE 93 HE2 -0.06 0.03 -0.08 -0.04 7.38 7.24 3k25A1 PHE 93 HZ -0.05 0.03 0.00 -0.04 7.32 7.26 3k25A1 ALA 94 H -0.11 0.32 0.29 -0.55 8.40 8.35 3k25A1 ALA 94 HA 0.32 0.04 0.36 -0.75 4.34 4.30 3k25A1 ALA 94 HB3 0.23 0.02 0.03 -0.04 1.41 1.65 3k25A1 ARG 95 H 0.11 0.15 -0.18 -0.55 8.46 7.99 3k25A1 ARG 95 HA 0.15 0.07 0.44 -0.75 4.34 4.24 3k25A1 ARG 95 HB2 0.07 -0.05 0.06 -0.04 1.90 1.95 3k25A1 ARG 95 HB3 0.05 0.22 0.14 -0.04 1.80 2.17 3k25A1 ARG 95 HG2 0.11 -0.19 -0.15 -0.04 1.67 1.40 3k25A1 ARG 95 HG3 0.09 -0.00 -0.28 -0.04 1.67 1.44 3k25A1 ARG 95 HD2 0.06 0.09 -0.09 -0.04 3.22 3.24 3k25A1 ARG 95 HD3 0.08 0.09 -0.15 -0.04 3.22 3.19 3k25A1 ASP 96 H 0.18 0.13 -0.49 -0.55 8.40 7.67 3k25A1 ASP 96 HA 0.12 0.15 0.57 -0.75 4.63 4.73 3k25A1 ASP 96 HB2 0.16 0.03 0.04 -0.04 2.71 2.90 3k25A1 ASP 96 HB3 0.10 -0.03 0.13 -0.04 2.70 2.86 3k25A1 LEU 97 H 0.27 0.38 -0.28 -0.55 8.37 8.19 3k25A1 LEU 97 HA 0.12 0.23 1.10 -0.75 4.35 5.04 3k25A1 LEU 97 HB2 0.15 -0.01 -0.00 -0.04 1.64 1.73 3k25A1 LEU 97 HB3 0.05 0.05 0.06 -0.04 1.64 1.76 3k25A1 LEU 97 HG 0.15 0.04 -0.28 -0.04 1.64 1.51 3k25A1 LEU 97 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.77 3k25A1 LEU 97 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 3k25A1 PRO 98 HA 0.26 0.02 0.79 -0.51 4.44 5.00 3k25A1 PRO 98 HB2 0.09 -0.01 0.07 -0.04 2.28 2.39 3k25A1 PRO 98 HB3 0.09 0.10 0.28 -0.04 2.02 2.45 3k25A1 PRO 98 HG2 0.04 -0.03 0.17 -0.04 2.03 2.17 3k25A1 PRO 98 HG3 0.04 -0.01 0.14 -0.04 2.03 2.16 3k25A1 PRO 98 HD2 0.06 0.03 0.29 -0.04 3.68 4.01 3k25A1 PRO 98 HD3 0.08 0.21 0.22 -0.04 3.65 4.12 3k25A1 TRP 99 H 0.40 0.57 0.32 -0.55 7.97 8.71 3k25A1 TRP 99 HA -0.02 0.26 0.87 -0.75 4.62 4.98 3k25A1 TRP 99 HB2 -0.02 -0.09 0.09 -0.04 3.23 3.18 3k25A1 TRP 99 HB3 -0.03 -0.10 -0.03 -0.04 3.23 3.03 3k25A1 TRP 99 HD1 0.01 0.13 -0.20 -0.04 7.22 7.13 3k25A1 TRP 99 HE1 -0.00 0.37 -0.09 -0.04 10.20 10.44 3k25A1 TRP 99 HE3 -0.10 -0.11 -0.46 -0.04 7.59 6.88 3k25A1 TRP 99 HZ2 -0.25 -0.03 -0.14 -0.04 7.44 6.98 3k25A1 TRP 99 HZ3 -0.90 -0.08 -0.20 -0.04 7.13 5.90 3k25A1 TRP 99 HH2 -1.72 -0.05 -0.14 -0.04 7.19 5.24 3k25A1 GLU 100 H 0.13 0.56 0.39 -0.55 8.60 9.13 3k25A1 GLU 100 HA 0.07 0.17 0.97 -0.75 4.29 4.75 3k25A1 GLU 100 HB2 0.03 -0.04 -0.02 -0.04 2.09 2.02 3k25A1 GLU 100 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 3k25A1 GLU 100 HG2 0.02 0.03 -0.09 -0.04 2.34 2.25 3k25A1 GLU 100 HG3 -0.00 0.07 0.03 -0.04 2.34 2.41 3k25A1 VAL 101 H 0.01 0.15 0.18 -0.55 8.24 8.04 3k25A1 VAL 101 HA -0.03 0.22 0.80 -0.75 4.13 4.37 3k25A1 VAL 101 HB -0.05 -0.02 0.21 -0.04 2.12 2.22 3k25A1 VAL 101 HG13 -0.18 -0.04 0.04 -0.04 0.97 0.74 3k25A1 VAL 101 HG23 -0.32 -0.00 0.02 -0.04 0.95 0.60 3k25A1 ILE 102 H 0.03 0.72 0.37 -0.55 8.25 8.82 3k25A1 ILE 102 HA 0.02 0.19 0.95 -0.75 4.18 4.59 3k25A1 ILE 102 HB 0.02 -0.03 0.13 -0.04 1.89 1.98 3k25A1 ILE 102 HG12 0.07 0.05 -0.25 -0.04 1.49 1.31 3k25A1 ILE 102 HG13 0.05 -0.01 -0.36 -0.04 1.21 0.84 3k25A1 ILE 102 HG23 0.03 0.03 -0.20 -0.04 0.93 0.75 3k25A1 ILE 102 HD13 0.05 -0.01 -0.10 -0.04 0.88 0.77 3k25A1 GLY 103 H -0.00 0.22 0.09 -0.55 8.43 8.18 3k25A1 GLY 103 HA2 0.02 0.07 0.40 -0.51 4.01 3.99 3k25A1 GLY 103 HA3 0.03 0.07 0.41 -0.51 4.01 4.01 3k25A1 GLN 104 H 0.02 0.28 0.17 -0.55 8.47 8.39 3k25A1 GLN 104 HA 0.01 0.31 0.79 -0.75 4.36 4.72 3k25A1 GLN 104 HB2 0.01 0.08 -0.03 -0.04 2.15 2.18 3k25A1 GLN 104 HB3 0.03 -0.05 0.02 -0.04 2.02 1.97 3k25A1 GLN 104 HG2 0.03 -0.01 -0.21 -0.04 2.40 2.17 3k25A1 GLN 104 HG3 0.04 0.05 0.11 -0.04 2.39 2.55 3k25A1 GLN 104 HE21 0.06 -0.01 -0.02 -0.04 6.97 6.96 3k25A1 GLN 104 HE22 0.04 -0.01 -0.09 -0.04 7.69 7.59 3k25A1 GLN 105 H 0.02 0.66 0.42 -0.55 8.47 9.02 3k25A1 GLN 105 HA 0.02 0.15 0.87 -0.75 4.36 4.65 3k25A1 GLN 105 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 3k25A1 GLN 105 HB3 0.01 -0.15 0.09 -0.04 2.02 1.92 3k25A1 GLN 105 HG2 0.01 0.04 0.10 -0.04 2.40 2.52 3k25A1 GLN 105 HG3 0.02 0.01 -0.32 -0.04 2.39 2.05 3k25A1 GLN 105 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 3k25A1 GLN 105 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 3k25A1 THR 106 H 0.01 0.13 0.17 -0.55 8.28 8.05 3k25A1 THR 106 HA 0.01 0.41 0.93 -0.75 4.39 4.99 3k25A1 THR 106 HB 0.02 0.03 -0.11 -0.04 4.32 4.22 3k25A1 THR 106 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 3k25A1 GLN 107 H 0.00 0.01 0.13 -0.55 8.47 8.07 3k25A1 GLN 107 HA 0.00 0.29 1.04 -0.75 4.36 4.93 3k25A1 GLN 107 HB2 0.00 0.07 0.07 -0.04 2.15 2.25 3k25A1 GLN 107 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 3k25A1 GLN 107 HG2 0.00 -0.11 0.17 -0.04 2.40 2.41 3k25A1 GLN 107 HG3 -0.00 0.10 -0.01 -0.04 2.39 2.43 3k25A1 GLN 107 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 3k25A1 GLN 107 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.62 3k25A1 ASP 108 H -0.00 0.05 0.13 -0.55 8.40 8.03 3k25A1 ASP 108 HA -0.01 0.21 0.75 -0.75 4.63 4.83 3k25A1 ASP 108 HB2 -0.01 -0.01 0.01 -0.04 2.71 2.65 3k25A1 ASP 108 HB3 -0.02 0.03 0.09 -0.04 2.70 2.77 3k25A1 ASN 109 H -0.00 0.12 -0.17 -0.55 8.53 7.93 3k25A1 ASN 109 HA -0.01 0.08 0.30 -0.75 4.76 4.38 3k25A1 ASN 109 HB2 -0.02 0.11 -0.10 -0.04 2.88 2.84 3k25A1 ASN 109 HB3 -0.02 0.18 0.03 -0.04 2.79 2.94 3k25A1 ASN 109 HD21 -0.03 -0.01 -0.24 -0.04 7.03 6.70 3k25A1 ASN 109 HD22 -0.03 0.11 -0.29 -0.04 7.74 7.49 3k25A1 ALA 110 H -0.01 0.68 0.30 -0.55 8.40 8.83 3k25A1 ALA 110 HA 0.01 0.14 0.85 -0.75 4.34 4.59 3k25A1 ALA 110 HB3 0.00 0.02 0.22 -0.04 1.41 1.61 3k25A1 ARG 111 H 0.01 0.66 0.38 -0.55 8.46 8.95 3k25A1 ARG 111 HA 0.02 0.46 1.29 -0.75 4.34 5.36 3k25A1 ARG 111 HB2 0.01 -0.03 -0.23 -0.04 1.90 1.60 3k25A1 ARG 111 HB3 0.01 -0.07 0.07 -0.04 1.80 1.77 3k25A1 ARG 111 HG2 0.03 -0.10 -0.41 -0.04 1.67 1.15 3k25A1 ARG 111 HG3 0.04 0.11 -0.26 -0.04 1.67 1.52 3k25A1 ARG 111 HD2 0.01 0.02 -0.19 -0.04 3.22 3.02 3k25A1 ARG 111 HD3 0.01 -0.08 -0.13 -0.04 3.22 2.97 3k25A1 LEU 112 H 0.05 0.67 0.33 -0.55 8.37 8.88 3k25A1 LEU 112 HA -0.03 0.21 1.06 -0.75 4.35 4.84 3k25A1 LEU 112 HB2 -0.07 -0.04 -0.02 -0.04 1.64 1.46 3k25A1 LEU 112 HB3 -0.13 -0.02 0.07 -0.04 1.64 1.53 3k25A1 LEU 112 HG -0.39 -0.03 -0.06 -0.04 1.64 1.13 3k25A1 LEU 112 HD13 -0.27 -0.01 -0.05 -0.04 0.93 0.57 3k25A1 LEU 112 HD23 -0.26 0.01 0.06 -0.04 0.89 0.66 3k25A1 ASP 113 H 0.00 0.54 0.19 -0.55 8.40 8.59 3k25A1 ASP 113 HA 0.17 0.31 1.15 -0.75 4.63 5.50 3k25A1 ASP 113 HB2 0.05 -0.11 -0.01 -0.04 2.71 2.60 3k25A1 ASP 113 HB3 0.09 0.07 -0.13 -0.04 2.70 2.68 3k25A1 LEU 114 H 0.29 0.67 0.37 -0.55 8.37 9.15 3k25A1 LEU 114 HA 0.14 0.29 1.13 -0.75 4.35 5.16 3k25A1 LEU 114 HB2 0.36 0.00 0.02 -0.04 1.64 1.99 3k25A1 LEU 114 HB3 0.33 -0.01 -0.04 -0.04 1.64 1.88 3k25A1 LEU 114 HG 0.02 -0.00 -0.24 -0.04 1.64 1.38 3k25A1 LEU 114 HD13 -0.33 0.01 -0.13 -0.04 0.93 0.44 3k25A1 LEU 114 HD23 -0.11 0.02 -0.31 -0.04 0.89 0.44 3k25A1 ARG 115 H 0.22 0.49 0.40 -0.55 8.46 9.02 3k25A1 ARG 115 HA 0.08 0.36 1.26 -0.75 4.34 5.29 3k25A1 ARG 115 HB2 0.04 0.00 -0.06 -0.04 1.90 1.84 3k25A1 ARG 115 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 3k25A1 ARG 115 HG2 -0.11 -0.08 -0.38 -0.04 1.67 1.06 3k25A1 ARG 115 HG3 -0.09 0.08 -0.10 -0.04 1.67 1.53 3k25A1 ARG 115 HD2 -0.02 0.00 -0.08 -0.04 3.22 3.09 3k25A1 ARG 115 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 3k25A1 LEU 116 H -0.42 0.76 0.36 -0.55 8.37 8.52 3k25A1 LEU 116 HA -0.59 0.19 0.99 -0.75 4.35 4.18 3k25A1 LEU 116 HB2 -3.36 0.03 -0.09 -0.04 1.64 -1.81 3k25A1 LEU 116 HB3 -1.52 -0.08 0.13 -0.04 1.64 0.13 3k25A1 LEU 116 HG -0.09 -0.06 -0.32 -0.04 1.64 1.13 3k25A1 LEU 116 HD13 -0.40 0.01 -0.00 -0.04 0.93 0.50 3k25A1 LEU 116 HD23 -0.57 0.01 -0.09 -0.04 0.89 0.20 3k25A1 SER 117 H -0.30 0.23 0.16 -0.55 8.46 8.01 3k25A1 SER 117 HA -0.46 0.16 1.08 -0.75 4.49 4.52 3k25A1 SER 117 HB2 -0.27 -0.06 0.02 -0.04 3.95 3.60 3k25A1 SER 117 HB3 -0.29 -0.02 0.10 -0.04 3.93 3.68 3k25A1 HIS 118 H -0.92 0.48 0.27 -0.55 8.41 7.69 3k25A1 HIS 118 HA -0.57 0.03 0.45 -0.75 4.63 3.79 3k25A1 HIS 118 HB2 -0.22 -0.01 0.18 -0.04 3.26 3.17 3k25A1 HIS 118 HB3 -1.08 0.02 0.28 -0.04 3.20 2.37 3k25A1 HIS 118 HD2 -0.13 -0.05 -0.35 -0.04 6.97 6.40 3k25A1 HIS 118 HE1 -0.10 0.04 -0.07 -0.04 7.75 7.57 3k25A1 ASN 119 H -0.02 0.16 0.26 -0.55 8.53 8.39 3k25A1 ASN 119 HA -0.05 0.17 0.42 -0.75 4.76 4.54 3k25A1 ASN 119 HB2 -0.07 -0.07 0.22 -0.04 2.88 2.91 3k25A1 ASN 119 HB3 -0.14 0.29 -0.07 -0.04 2.79 2.83 3k25A1 ASN 119 HD21 -0.07 0.05 -0.01 -0.04 7.03 6.96 3k25A1 ASN 119 HD22 -0.08 0.11 -0.00 -0.04 7.74 7.73 3k25A1 ASP 120 H -0.02 0.23 0.16 -0.55 8.40 8.22 3k25A1 ASP 120 HA 0.01 0.10 0.37 -0.75 4.63 4.36 3k25A1 ASP 120 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 3k25A1 ASP 120 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 3k25A1 ALA 121 H -0.03 0.10 -0.13 -0.55 8.40 7.79 3k25A1 ALA 121 HA -0.01 0.13 0.45 -0.75 4.34 4.16 3k25A1 ALA 121 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3k25A1 THR 122 H -0.07 0.05 -0.31 -0.55 8.28 7.40 3k25A1 THR 122 HA -0.34 0.15 0.53 -0.75 4.39 3.97 3k25A1 THR 122 HB -0.16 -0.06 0.14 -0.04 4.32 4.20 3k25A1 THR 122 HG23 0.17 0.12 0.08 -0.04 1.22 1.55 3k25A1 LEU 123 H 0.03 0.51 -0.02 -0.55 8.37 8.33 3k25A1 LEU 123 HA 0.07 0.28 0.27 -0.75 4.35 4.21 3k25A1 LEU 123 HB2 0.02 0.07 0.09 -0.04 1.64 1.78 3k25A1 LEU 123 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 3k25A1 LEU 123 HG -0.09 -0.02 -0.08 -0.04 1.64 1.41 3k25A1 LEU 123 HD13 -0.07 0.01 -0.12 -0.04 0.93 0.70 3k25A1 LEU 123 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 3k25A1 GLU 124 H 0.05 0.19 -0.64 -0.55 8.60 7.65 3k25A1 GLU 124 HA 0.10 0.06 0.45 -0.75 4.29 4.15 3k25A1 GLU 124 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 3k25A1 GLU 124 HB3 0.05 0.15 0.04 -0.04 1.99 2.18 3k25A1 GLU 124 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 3k25A1 GLU 124 HG3 0.02 -0.03 0.09 -0.04 2.34 2.38 3k25A1 ALA 125 H 0.18 0.26 -0.38 -0.55 8.40 7.92 3k25A1 ALA 125 HA 0.32 0.10 0.93 -0.75 4.34 4.93 3k25A1 ALA 125 HB3 0.25 0.03 0.12 -0.04 1.41 1.77 3k25A1 PHE 126 H 0.29 0.16 -0.21 -0.55 8.34 8.02 3k25A1 PHE 126 HA 0.18 0.12 0.53 -0.75 4.62 4.69 3k25A1 PHE 126 HB2 0.36 0.04 -0.25 -0.04 3.15 3.25 3k25A1 PHE 126 HB3 0.39 -0.00 0.15 -0.04 3.06 3.56 3k25A1 PHE 126 HD2 0.25 0.01 0.03 -0.04 7.28 7.53 3k25A1 PHE 126 HE2 -0.19 -0.02 -0.03 -0.04 7.38 7.10 3k25A1 PHE 126 HZ -0.43 0.31 0.11 -0.04 7.32 7.27 3k25A1 PRO 127 HA -0.26 0.05 0.46 -0.51 4.44 4.17 3k25A1 PRO 127 HB2 -0.50 -0.05 0.20 -0.04 2.28 1.88 3k25A1 PRO 127 HB3 -0.23 0.09 0.10 -0.04 2.02 1.94 3k25A1 PRO 127 HG2 -1.43 0.02 -0.05 -0.04 2.03 0.53 3k25A1 PRO 127 HG3 -1.09 0.04 -0.03 -0.04 2.03 0.91 3k25A1 PRO 127 HD2 -0.52 0.11 0.00 -0.04 3.68 3.24 3k25A1 PRO 127 HD3 -1.24 0.16 -0.11 -0.04 3.65 2.42 3k25A1 PHE 128 H -0.18 0.72 0.15 -0.55 8.34 8.48 3k25A1 PHE 128 HA -0.22 0.09 0.81 -0.75 4.62 4.54 3k25A1 PHE 128 HB2 -0.53 -0.01 -0.06 -0.04 3.15 2.51 3k25A1 PHE 128 HB3 -0.18 -0.04 -0.10 -0.04 3.06 2.71 3k25A1 PHE 128 HD2 -1.27 -0.06 -0.19 -0.04 7.28 5.72 3k25A1 PHE 128 HE2 -0.37 0.04 -0.06 -0.04 7.38 6.95 3k25A1 PHE 128 HZ -1.04 -0.07 -0.01 -0.04 7.32 6.15 3k25A1 ALA 129 H -0.12 0.12 0.05 -0.55 8.40 7.91 3k25A1 ALA 129 HA -1.07 0.11 0.49 -0.75 4.34 3.11 3k25A1 ALA 129 HB3 -0.34 -0.01 -0.05 -0.04 1.41 0.97 3k25A1 PHE 130 H 0.21 0.51 0.17 -0.55 8.34 8.68 3k25A1 PHE 130 HA 0.10 0.29 0.68 -0.75 4.62 4.94 3k25A1 PHE 130 HB2 0.23 0.02 0.05 -0.04 3.15 3.41 3k25A1 PHE 130 HB3 0.39 0.03 0.01 -0.04 3.06 3.45 3k25A1 PHE 130 HD2 0.23 0.10 -0.12 -0.04 7.28 7.45 3k25A1 PHE 130 HE2 0.05 0.02 -0.17 -0.04 7.38 7.24 3k25A1 PHE 130 HZ 0.16 0.04 -0.27 -0.04 7.32 7.21 3k25A1 GLU 131 H 0.19 0.52 0.31 -0.55 8.60 9.07 3k25A1 GLU 131 HA -0.12 0.17 0.84 -0.75 4.29 4.43 3k25A1 GLU 131 HB2 -0.02 0.03 -0.13 -0.04 2.09 1.93 3k25A1 GLU 131 HB3 0.02 -0.06 0.05 -0.04 1.99 1.96 3k25A1 GLU 131 HG2 -0.03 -0.00 -0.24 -0.04 2.34 2.03 3k25A1 GLU 131 HG3 -0.13 0.02 0.01 -0.04 2.34 2.20 3k25A1 LEU 132 H -0.10 0.78 0.36 -0.55 8.37 8.87 3k25A1 LEU 132 HA 0.03 0.38 1.22 -0.75 4.35 5.23 3k25A1 LEU 132 HB2 -0.50 0.04 0.19 -0.04 1.64 1.33 3k25A1 LEU 132 HB3 -0.35 -0.01 -0.04 -0.04 1.64 1.19 3k25A1 LEU 132 HG -0.15 0.00 -0.04 -0.04 1.64 1.40 3k25A1 LEU 132 HD13 -0.30 0.02 -0.21 -0.04 0.93 0.39 3k25A1 LEU 132 HD23 -1.13 0.01 -0.09 -0.04 0.89 -0.36 3k25A1 VAL 133 H 0.22 0.43 0.29 -0.55 8.24 8.63 3k25A1 VAL 133 HA 0.19 0.36 1.11 -0.75 4.13 5.03 3k25A1 VAL 133 HB 0.14 0.02 -0.02 -0.04 2.12 2.22 3k25A1 VAL 133 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.80 3k25A1 VAL 133 HG23 0.12 -0.00 0.08 -0.04 0.95 1.11 3k25A1 PHE 134 H 0.48 0.50 0.27 -0.55 8.34 9.04 3k25A1 PHE 134 HA 0.07 0.38 1.16 -0.75 4.62 5.48 3k25A1 PHE 134 HB2 0.16 -0.03 0.06 -0.04 3.15 3.30 3k25A1 PHE 134 HB3 -0.36 0.01 -0.06 -0.04 3.06 2.61 3k25A1 PHE 134 HD2 0.09 0.01 -0.47 -0.04 7.28 6.86 3k25A1 PHE 134 HE2 0.00 0.01 -0.14 -0.04 7.38 7.22 3k25A1 PHE 134 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.13 3k25A1 SER 135 H -0.01 0.66 0.41 -0.55 8.46 8.96 3k25A1 SER 135 HA 0.15 0.21 1.01 -0.75 4.49 5.11 3k25A1 SER 135 HB2 0.07 0.02 -0.09 -0.04 3.95 3.91 3k25A1 SER 135 HB3 0.01 -0.07 0.15 -0.04 3.93 3.98 3k25A1 TYR 136 H 0.35 0.72 0.32 -0.55 8.29 9.12 3k25A1 TYR 136 HA -0.03 0.26 1.06 -0.75 4.56 5.10 3k25A1 TYR 136 HB2 -0.06 -0.09 0.18 -0.04 3.06 3.06 3k25A1 TYR 136 HB3 -0.08 0.01 -0.01 -0.04 2.98 2.85 3k25A1 TYR 136 HD2 -0.02 0.11 -0.03 -0.04 7.15 7.16 3k25A1 TYR 136 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 3k25A1 GLN 137 H -0.01 0.82 0.36 -0.55 8.47 9.09 3k25A1 GLN 137 HA -0.00 0.30 1.03 -0.75 4.36 4.93 3k25A1 GLN 137 HB2 -0.04 -0.02 0.08 -0.04 2.15 2.12 3k25A1 GLN 137 HB3 -0.03 -0.03 -0.11 -0.04 2.02 1.80 3k25A1 GLN 137 HG2 -0.00 -0.02 -0.27 -0.04 2.40 2.06 3k25A1 GLN 137 HG3 -0.01 -0.03 -0.51 -0.04 2.39 1.81 3k25A1 GLN 137 HE21 -0.03 0.00 -0.13 -0.04 6.97 6.78 3k25A1 GLN 137 HE22 -0.00 -0.02 -0.19 -0.04 7.69 7.43 3k25A1 LEU 138 H -0.03 0.74 0.32 -0.55 8.37 8.85 3k25A1 LEU 138 HA -0.11 0.31 1.08 -0.75 4.35 4.88 3k25A1 LEU 138 HB2 -0.14 0.00 -0.07 -0.04 1.64 1.39 3k25A1 LEU 138 HB3 -0.05 -0.09 0.14 -0.04 1.64 1.60 3k25A1 LEU 138 HG -0.01 0.03 -0.36 -0.04 1.64 1.26 3k25A1 LEU 138 HD13 -0.30 0.05 -0.16 -0.04 0.93 0.48 3k25A1 LEU 138 HD23 0.01 -0.05 -0.41 -0.04 0.89 0.40 3k25A1 GLN 139 H -0.00 0.64 0.26 -0.55 8.47 8.81 3k25A1 GLN 139 HA -0.00 0.06 0.71 -0.75 4.36 4.37 3k25A1 GLN 139 HB2 -0.01 0.10 0.09 -0.04 2.15 2.29 3k25A1 GLN 139 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.92 3k25A1 GLN 139 HG2 0.00 -0.04 -0.55 -0.04 2.40 1.77 3k25A1 GLN 139 HG3 -0.01 -0.11 0.09 -0.04 2.39 2.32 3k25A1 GLN 139 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 3k25A1 GLN 139 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 3k25A1 GLY 140 H -0.02 0.08 0.16 -0.55 8.43 8.10 3k25A1 GLY 140 HA2 -0.13 -0.01 0.41 -0.51 4.01 3.77 3k25A1 GLY 140 HA3 -0.03 0.02 0.43 -0.51 4.01 3.92 3k25A1 HIS 141 H 0.12 0.10 0.24 -0.55 8.41 8.33 3k25A1 HIS 141 HA 0.21 0.21 0.97 -0.75 4.63 5.26 3k25A1 HIS 141 HB2 0.06 -0.01 0.23 -0.04 3.26 3.50 3k25A1 HIS 141 HB3 0.05 0.03 0.33 -0.04 3.20 3.57 3k25A1 HIS 141 HD2 0.02 -0.04 0.02 -0.04 6.97 6.92 3k25A1 HIS 141 HE1 -0.00 0.06 -0.04 -0.04 7.75 7.73 3k25A1 SER 142 H 0.22 0.68 0.09 -0.55 8.46 8.90 3k25A1 SER 142 HA 0.60 0.24 1.04 -0.75 4.49 5.62 3k25A1 SER 142 HB2 0.17 0.16 0.16 -0.04 3.95 4.40 3k25A1 SER 142 HB3 0.18 -0.10 -0.07 -0.04 3.93 3.90 3k25A1 LEU 143 H 0.21 0.59 0.38 -0.55 8.37 9.00 3k25A1 LEU 143 HA -0.21 0.24 1.05 -0.75 4.35 4.67 3k25A1 LEU 143 HB2 -1.35 -0.02 -0.08 -0.04 1.64 0.15 3k25A1 LEU 143 HB3 -0.38 -0.01 0.11 -0.04 1.64 1.33 3k25A1 LEU 143 HG 0.01 -0.01 -0.38 -0.04 1.64 1.22 3k25A1 LEU 143 HD13 -0.15 0.00 -0.06 -0.04 0.93 0.68 3k25A1 LEU 143 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.35 3k25A1 ARG 144 H -0.07 0.65 0.36 -0.55 8.46 8.85 3k25A1 ARG 144 HA -0.07 0.27 1.15 -0.75 4.34 4.93 3k25A1 ARG 144 HB2 -0.08 -0.05 -0.02 -0.04 1.90 1.71 3k25A1 ARG 144 HB3 -0.08 -0.05 0.12 -0.04 1.80 1.76 3k25A1 ARG 144 HG2 -0.07 0.04 -0.20 -0.04 1.67 1.40 3k25A1 ARG 144 HG3 -0.10 0.03 -0.01 -0.04 1.67 1.55 3k25A1 ARG 144 HD2 -0.20 -0.02 -0.09 -0.04 3.22 2.87 3k25A1 ARG 144 HD3 -0.14 -0.04 -0.12 -0.04 3.22 2.88 3k25A1 ILE 145 H -0.14 0.61 0.40 -0.55 8.25 8.57 3k25A1 ILE 145 HA -0.23 0.41 1.20 -0.75 4.18 4.82 3k25A1 ILE 145 HB -0.53 -0.06 0.10 -0.04 1.89 1.36 3k25A1 ILE 145 HG12 -0.10 0.01 -0.23 -0.04 1.49 1.13 3k25A1 ILE 145 HG13 -0.05 -0.01 -0.23 -0.04 1.21 0.89 3k25A1 ILE 145 HG23 -0.58 0.00 -0.13 -0.04 0.93 0.18 3k25A1 ILE 145 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.74 3k25A1 GLU 146 H -0.14 0.60 0.42 -0.55 8.60 8.93 3k25A1 GLU 146 HA 0.04 0.21 1.20 -0.75 4.29 4.98 3k25A1 GLU 146 HB2 0.00 -0.07 0.15 -0.04 2.09 2.13 3k25A1 GLU 146 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 3k25A1 GLU 146 HG2 0.03 0.03 -0.14 -0.04 2.34 2.22 3k25A1 GLU 146 HG3 -0.04 0.01 -0.20 -0.04 2.34 2.06 3k25A1 GLN 147 H -0.01 0.71 0.38 -0.55 8.47 9.00 3k25A1 GLN 147 HA -0.09 0.31 1.18 -0.75 4.36 5.01 3k25A1 GLN 147 HB2 -0.09 -0.07 -0.09 -0.04 2.15 1.86 3k25A1 GLN 147 HB3 -0.38 0.03 -0.09 -0.04 2.02 1.53 3k25A1 GLN 147 HG2 -0.61 0.04 -0.20 -0.04 2.40 1.58 3k25A1 GLN 147 HG3 -1.06 0.02 -0.40 -0.04 2.39 0.90 3k25A1 GLN 147 HE21 -0.22 -0.10 -0.02 -0.04 6.97 6.59 3k25A1 GLN 147 HE22 -0.38 -0.06 -0.48 -0.04 7.69 6.73 3k25A1 ARG 148 H 0.22 0.39 0.23 -0.55 8.46 8.75 3k25A1 ARG 148 HA 0.07 0.21 0.90 -0.75 4.34 4.77 3k25A1 ARG 148 HB2 0.09 -0.01 -0.03 -0.04 1.90 1.91 3k25A1 ARG 148 HB3 0.11 -0.05 0.19 -0.04 1.80 2.01 3k25A1 ARG 148 HG2 0.06 0.02 -0.27 -0.04 1.67 1.44 3k25A1 ARG 148 HG3 0.07 -0.00 -0.15 -0.04 1.67 1.54 3k25A1 ARG 148 HD2 0.06 -0.00 -0.14 -0.04 3.22 3.10 3k25A1 ARG 148 HD3 0.06 -0.02 -0.10 -0.04 3.22 3.13 3k25A1 ILE 149 H 0.03 0.82 0.29 -0.55 8.25 8.84 3k25A1 ILE 149 HA -0.06 0.13 0.89 -0.75 4.18 4.39 3k25A1 ILE 149 HB -0.20 -0.04 0.11 -0.04 1.89 1.72 3k25A1 ILE 149 HG12 -0.27 0.01 -0.16 -0.04 1.49 1.03 3k25A1 ILE 149 HG13 -0.08 0.01 -0.18 -0.04 1.21 0.92 3k25A1 ILE 149 HG23 -0.75 0.01 -0.18 -0.04 0.93 -0.04 3k25A1 ILE 149 HD13 0.05 -0.05 -0.28 -0.04 0.88 0.56 3k25A1 ALA 150 H 0.03 0.62 0.32 -0.55 8.40 8.82 3k25A1 ALA 150 HA 0.03 0.20 1.30 -0.75 4.34 5.12 3k25A1 ALA 150 HB3 0.05 0.01 -0.01 -0.04 1.41 1.42 3k25A1 ASN 151 H 0.04 0.91 0.29 -0.55 8.53 9.22 3k25A1 ASN 151 HA 0.06 0.11 0.77 -0.75 4.76 4.95 3k25A1 ASN 151 HB2 0.04 -0.01 -0.13 -0.04 2.88 2.74 3k25A1 ASN 151 HB3 0.03 0.18 -0.02 -0.04 2.79 2.94 3k25A1 ASN 151 HD21 0.04 0.32 -0.17 -0.04 7.03 7.18 3k25A1 ASN 151 HD22 0.05 0.28 -0.49 -0.04 7.74 7.55 3k25A1 LEU 152 H -0.00 0.90 0.18 -0.55 8.37 8.90 3k25A1 LEU 152 HA -0.03 0.13 0.83 -0.75 4.35 4.52 3k25A1 LEU 152 HB2 0.07 0.09 0.10 -0.04 1.64 1.86 3k25A1 LEU 152 HB3 0.08 -0.05 0.19 -0.04 1.64 1.82 3k25A1 LEU 152 HG 0.05 0.01 -0.19 -0.04 1.64 1.47 3k25A1 LEU 152 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.86 3k25A1 LEU 152 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 3k25A1 GLY 153 H -0.21 0.06 -0.38 -0.55 8.43 7.34 3k25A1 GLY 153 HA2 -0.23 0.23 0.88 -0.51 4.01 4.38 3k25A1 GLY 153 HA3 -0.17 -0.06 0.36 -0.51 4.01 3.63 3k25A1 ASP 154 H -0.11 0.14 0.16 -0.55 8.40 8.04 3k25A1 ASP 154 HA -0.13 0.21 0.76 -0.75 4.63 4.72 3k25A1 ASP 154 HB2 0.12 0.02 0.17 -0.04 2.71 2.97 3k25A1 ASP 154 HB3 0.14 0.01 0.06 -0.04 2.70 2.87 3k25A1 GLN 155 H 0.00 0.14 -0.08 -0.55 8.47 7.99 3k25A1 GLN 155 HA 0.08 0.16 0.80 -0.75 4.36 4.64 3k25A1 GLN 155 HB2 0.17 0.02 0.07 -0.04 2.15 2.36 3k25A1 GLN 155 HB3 0.08 0.04 -0.08 -0.04 2.02 2.02 3k25A1 GLN 155 HG2 0.05 -0.17 -0.03 -0.04 2.40 2.21 3k25A1 GLN 155 HG3 0.22 0.14 -0.04 -0.04 2.39 2.66 3k25A1 GLN 155 HE21 0.08 -0.00 -0.01 -0.04 6.97 6.99 3k25A1 GLN 155 HE22 0.07 -0.03 -0.04 -0.04 7.69 7.65 3k25A1 ARG 156 H 0.12 0.08 0.06 -0.55 8.46 8.17 3k25A1 ARG 156 HA 0.17 0.19 0.17 -0.75 4.34 4.11 3k25A1 ARG 156 HB2 0.20 0.03 0.00 -0.04 1.90 2.09 3k25A1 ARG 156 HB3 0.27 0.01 -0.01 -0.04 1.80 2.03 3k25A1 ARG 156 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 3k25A1 ARG 156 HG3 0.02 -0.03 0.09 -0.04 1.67 1.70 3k25A1 ARG 156 HD2 -0.18 -0.00 -0.01 -0.04 3.22 2.99 3k25A1 ARG 156 HD3 -0.40 0.02 -0.02 -0.04 3.22 2.78 3k25A1 PRO 158 HA -1.45 0.19 0.40 -0.51 4.44 3.07 3k25A1 PRO 158 HB2 -1.06 -0.01 -0.03 -0.04 2.28 1.13 3k25A1 PRO 158 HB3 -3.15 -0.06 -0.03 -0.04 2.02 -1.26 3k25A1 PRO 158 HG2 -0.58 -0.01 0.02 -0.04 2.03 1.42 3k25A1 PRO 158 HG3 -0.44 0.00 0.00 -0.04 2.03 1.55 3k25A1 PRO 158 HD2 -2.11 -0.01 0.40 -0.04 3.68 1.92 3k25A1 PRO 158 HD3 -0.43 0.02 -0.43 -0.04 3.65 2.76 3k25A1 PHE 159 H -0.72 0.50 0.30 -0.55 8.34 7.88 3k25A1 PHE 159 HA -0.48 0.15 0.43 -0.75 4.62 3.97 3k25A1 PHE 159 HB2 -0.44 -0.06 0.13 -0.04 3.15 2.73 3k25A1 PHE 159 HB3 -0.18 0.15 -0.34 -0.04 3.06 2.64 3k25A1 PHE 159 HD2 -0.06 0.04 -0.48 -0.04 7.28 6.74 3k25A1 PHE 159 HE2 -0.01 -0.00 -0.35 -0.04 7.38 6.97 3k25A1 PHE 159 HZ -0.04 -0.01 -0.19 -0.04 7.32 7.04 3k25A1 SER 160 H -0.28 0.44 0.13 -0.55 8.46 8.20 3k25A1 SER 160 HA -0.46 0.16 0.69 -0.75 4.49 4.12 3k25A1 SER 160 HB2 -0.36 0.07 -0.07 -0.04 3.95 3.55 3k25A1 SER 160 HB3 -0.30 -0.05 -0.26 -0.04 3.93 3.28 3k25A1 LEU 161 H -0.10 0.18 0.13 -0.55 8.37 8.03 3k25A1 LEU 161 HA 0.09 0.49 0.94 -0.75 4.35 5.11 3k25A1 LEU 161 HB2 0.47 0.00 -0.18 -0.04 1.64 1.88 3k25A1 LEU 161 HB3 0.22 -0.04 -0.03 -0.04 1.64 1.75 3k25A1 LEU 161 HG 0.19 0.00 -0.32 -0.04 1.64 1.47 3k25A1 LEU 161 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3k25A1 LEU 161 HD23 0.16 -0.02 -0.18 -0.04 0.89 0.81 3k25A1 GLY 162 H -0.17 0.51 0.31 -0.55 8.43 8.54 3k25A1 GLY 162 HA2 0.18 0.29 0.91 -0.51 4.01 4.88 3k25A1 GLY 162 HA3 -0.31 -0.03 0.30 -0.51 4.01 3.46 3k25A1 PHE 163 H 0.31 0.62 0.28 -0.55 8.34 9.00 3k25A1 PHE 163 HA 0.11 0.27 0.93 -0.75 4.62 5.18 3k25A1 PHE 163 HB2 0.10 0.02 0.16 -0.04 3.15 3.39 3k25A1 PHE 163 HB3 0.19 0.01 0.01 -0.04 3.06 3.22 3k25A1 PHE 163 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.19 3k25A1 PHE 163 HE2 0.04 -0.02 -0.16 -0.04 7.38 7.20 3k25A1 PHE 163 HZ -0.55 -0.05 -0.19 -0.04 7.32 6.49 3k25A1 HIS 164 H 0.24 0.64 0.03 -0.55 8.41 8.77 3k25A1 HIS 164 HA 0.11 0.11 0.70 -0.75 4.63 4.79 3k25A1 HIS 164 HB2 -0.04 -0.06 -0.22 -0.04 3.26 2.90 3k25A1 HIS 164 HB3 0.03 0.05 0.06 -0.04 3.20 3.30 3k25A1 HIS 164 HD2 -0.26 -0.04 -0.14 -0.04 6.97 6.48 3k25A1 HIS 164 HE1 0.02 -0.05 -0.12 -0.04 7.75 7.57 3k25A1 PRO 165 HA -0.07 0.24 0.51 -0.51 4.44 4.62 3k25A1 PRO 165 HB2 -1.33 -0.00 -0.10 -0.04 2.28 0.81 3k25A1 PRO 165 HB3 -0.49 -0.02 0.00 -0.04 2.02 1.47 3k25A1 PRO 165 HG2 -0.08 -0.08 0.00 -0.04 2.03 1.83 3k25A1 PRO 165 HG3 0.23 0.08 0.04 -0.04 2.03 2.35 3k25A1 PRO 165 HD2 0.15 0.21 -0.09 -0.04 3.68 3.91 3k25A1 PRO 165 HD3 0.25 0.01 -0.31 -0.04 3.65 3.56 3k25A1 TYR 166 H 0.11 0.57 0.20 -0.55 8.29 8.62 3k25A1 TYR 166 HA -0.02 0.11 0.67 -0.75 4.56 4.56 3k25A1 TYR 166 HB2 0.06 0.01 0.29 -0.04 3.06 3.37 3k25A1 TYR 166 HB3 -0.04 -0.08 0.00 -0.04 2.98 2.82 3k25A1 TYR 166 HD2 -0.84 0.20 -0.19 -0.04 7.15 6.29 3k25A1 TYR 166 HE2 -0.36 0.03 -0.09 -0.04 6.85 6.39 3k25A1 PHE 167 H 0.08 0.47 0.02 -0.55 8.34 8.35 3k25A1 PHE 167 HA 0.26 0.15 0.80 -0.75 4.62 5.08 3k25A1 PHE 167 HB2 0.25 0.12 0.19 -0.04 3.15 3.66 3k25A1 PHE 167 HB3 0.40 0.07 0.09 -0.04 3.06 3.58 3k25A1 PHE 167 HD2 0.21 0.14 0.05 -0.04 7.28 7.64 3k25A1 PHE 167 HE2 0.16 0.03 -0.02 -0.04 7.38 7.52 3k25A1 PHE 167 HZ 0.16 0.02 -0.04 -0.04 7.32 7.41 3k25A1 PHE 168 H 0.50 0.50 0.07 -0.55 8.34 8.86 3k25A1 PHE 168 HA 0.28 0.10 0.37 -0.75 4.62 4.62 3k25A1 PHE 168 HB2 0.17 -0.00 -0.39 -0.04 3.15 2.89 3k25A1 PHE 168 HB3 0.14 0.06 0.02 -0.04 3.06 3.24 3k25A1 PHE 168 HD2 0.17 0.03 -0.02 -0.04 7.28 7.42 3k25A1 PHE 168 HE2 0.10 -0.04 0.01 -0.04 7.38 7.40 3k25A1 PHE 168 HZ 0.06 -0.04 0.01 -0.04 7.32 7.30 3k25A1 CYS 169 H -0.43 0.50 -0.08 -0.55 8.50 7.94 3k25A1 CYS 169 HA -0.23 -0.03 0.42 -0.75 4.58 4.00 3k25A1 CYS 169 HB2 -0.05 0.19 -0.54 -0.04 2.97 2.52 3k25A1 CYS 169 HB3 -0.16 -0.02 -0.28 -0.04 2.97 2.46 3k25A1 ARG 170 H -0.37 0.09 -0.00 -0.55 8.46 7.62 3k25A1 ARG 170 HA -0.23 0.21 0.73 -0.75 4.34 4.30 3k25A1 ARG 170 HB2 -0.30 0.05 0.06 -0.04 1.90 1.67 3k25A1 ARG 170 HB3 -0.14 -0.11 0.15 -0.04 1.80 1.66 3k25A1 ARG 170 HG2 -0.06 -0.03 -0.19 -0.04 1.67 1.35 3k25A1 ARG 170 HG3 -0.05 0.04 0.03 -0.04 1.67 1.65 3k25A1 ARG 170 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 3k25A1 ARG 170 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 3k25A1 GLU 171 H -0.10 0.09 0.04 -0.55 8.60 8.09 3k25A1 GLU 171 HA -0.06 0.12 0.60 -0.75 4.29 4.20 3k25A1 GLU 171 HB2 -0.03 -0.04 0.21 -0.04 2.09 2.19 3k25A1 GLU 171 HB3 -0.03 -0.04 0.09 -0.04 1.99 1.98 3k25A1 GLU 171 HG2 -0.03 -0.01 0.05 -0.04 2.34 2.32 3k25A1 GLU 171 HG3 -0.01 0.04 0.05 -0.04 2.34 2.37 3k25A1 LYS 172 H -0.09 0.39 0.09 -0.55 8.42 8.25 3k25A1 LYS 172 HA -0.10 0.12 0.31 -0.75 4.32 3.90 3k25A1 LYS 172 HB2 -0.10 -0.05 -0.11 -0.04 1.87 1.56 3k25A1 LYS 172 HB3 -0.12 -0.04 -0.19 -0.04 1.79 1.40 3k25A1 LYS 172 HG2 -0.18 -0.02 -0.23 -0.04 1.46 0.99 3k25A1 LYS 172 HG3 -0.15 0.15 -0.16 -0.04 1.46 1.26 3k25A1 LYS 172 HD2 -0.16 -0.08 -0.03 -0.04 1.69 1.37 3k25A1 LYS 172 HD3 -0.20 0.15 -0.03 -0.04 1.68 1.56 3k25A1 LYS 172 HE2 -0.29 0.00 -0.00 -0.04 2.99 2.65 3k25A1 LYS 172 HE3 -0.23 0.00 0.02 -0.04 2.99 2.74 3k25A1 LEU 173 H -0.05 0.08 -0.11 -0.55 8.37 7.73 3k25A1 LEU 173 HA -0.04 0.04 0.37 -0.75 4.35 3.97 3k25A1 LEU 173 HB2 -0.04 -0.01 0.10 -0.04 1.64 1.65 3k25A1 LEU 173 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 3k25A1 LEU 173 HG -0.02 0.05 -0.13 -0.04 1.64 1.51 3k25A1 LEU 173 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 3k25A1 LEU 173 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.82 3k25A1 GLY 174 H -0.02 0.06 -0.27 -0.55 8.43 7.65 3k25A1 GLY 174 HA2 -0.00 0.11 0.43 -0.51 4.01 4.04 3k25A1 GLY 174 HA3 -0.00 -0.09 0.32 -0.51 4.01 3.73 3k25A1 ILE 175 H -0.01 0.31 -0.63 -0.55 8.25 7.36 3k25A1 ILE 175 HA 0.08 0.12 0.50 -0.75 4.18 4.13 3k25A1 ILE 175 HB -0.04 0.07 0.12 -0.04 1.89 2.00 3k25A1 ILE 175 HG12 -0.04 -0.04 0.10 -0.04 1.49 1.47 3k25A1 ILE 175 HG13 -0.13 -0.04 -0.05 -0.04 1.21 0.96 3k25A1 ILE 175 HG23 0.00 -0.03 -0.29 -0.04 0.93 0.57 3k25A1 ILE 175 HD13 0.08 -0.03 -0.12 -0.04 0.88 0.77 3k25A1 THR 176 H 0.11 0.74 0.48 -0.55 8.28 9.06 3k25A1 THR 176 HA 0.05 0.11 0.85 -0.75 4.39 4.64 3k25A1 THR 176 HB 0.09 -0.13 0.31 -0.04 4.32 4.56 3k25A1 THR 176 HG23 0.07 0.00 -0.06 -0.04 1.22 1.19 3k25A1 LEU 177 H 0.04 0.18 0.24 -0.55 8.37 8.29 3k25A1 LEU 177 HA 0.08 0.23 1.07 -0.75 4.35 4.98 3k25A1 LEU 177 HB2 0.07 -0.00 0.04 -0.04 1.64 1.71 3k25A1 LEU 177 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 3k25A1 LEU 177 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 3k25A1 LEU 177 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 3k25A1 LEU 177 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 3k25A1 ALA 178 H -0.08 0.29 0.11 -0.55 8.40 8.17 3k25A1 ALA 178 HA -0.08 0.13 0.62 -0.75 4.34 4.26 3k25A1 ALA 178 HB3 -0.59 0.01 -0.03 -0.04 1.41 0.76 3k25A1 ILE 179 H 0.04 0.17 0.05 -0.55 8.25 7.96 3k25A1 ILE 179 HA -0.19 0.24 0.87 -0.75 4.18 4.36 3k25A1 ILE 179 HB -0.69 -0.06 0.05 -0.04 1.89 1.15 3k25A1 ILE 179 HG12 -0.30 0.11 -0.11 -0.04 1.49 1.15 3k25A1 ILE 179 HG13 -0.16 -0.18 -0.13 -0.04 1.21 0.70 3k25A1 ILE 179 HG23 -1.23 0.01 -0.15 -0.04 0.93 -0.49 3k25A1 ILE 179 HD13 -0.51 0.00 -0.13 -0.04 0.88 0.20 3k25A1 PRO 180 HA 0.02 0.15 0.58 -0.51 4.44 4.67 3k25A1 PRO 180 HB2 0.01 -0.25 0.26 -0.04 2.28 2.27 3k25A1 PRO 180 HB3 -0.00 0.07 0.08 -0.04 2.02 2.13 3k25A1 PRO 180 HG2 0.02 -0.06 0.21 -0.04 2.03 2.16 3k25A1 PRO 180 HG3 0.03 0.33 0.27 -0.04 2.03 2.62 3k25A1 PRO 180 HD2 -0.11 0.05 0.24 -0.04 3.68 3.82 3k25A1 PRO 180 HD3 -0.05 0.27 0.35 -0.04 3.65 4.19 3k25A1 ALA 181 H 0.08 0.55 0.12 -0.55 8.40 8.60 3k25A1 ALA 181 HA 0.09 0.25 0.84 -0.75 4.34 4.77 3k25A1 ALA 181 HB3 0.11 -0.03 -0.02 -0.04 1.41 1.43 3k25A1 ASN 182 H 0.17 0.10 0.31 -0.55 8.53 8.56 3k25A1 ASN 182 HA 0.22 0.34 1.04 -0.75 4.76 5.60 3k25A1 ASN 182 HB2 0.09 -0.01 0.10 -0.04 2.88 3.02 3k25A1 ASN 182 HB3 0.08 -0.03 0.16 -0.04 2.79 2.96 3k25A1 ASN 182 HD21 0.05 0.02 -0.06 -0.04 7.03 6.99 3k25A1 ASN 182 HD22 0.06 -0.01 -0.02 -0.04 7.74 7.72 3k25A1 ASP 183 H 0.22 0.12 0.30 -0.55 8.40 8.49 3k25A1 ASP 183 HA 0.14 0.20 0.89 -0.75 4.63 5.11 3k25A1 ASP 183 HB2 0.04 -0.04 0.04 -0.04 2.71 2.70 3k25A1 ASP 183 HB3 -0.04 0.03 0.11 -0.04 2.70 2.76 3k25A1 TYR 184 H -0.28 0.55 0.33 -0.55 8.29 8.35 3k25A1 TYR 184 HA -0.34 0.21 0.77 -0.75 4.56 4.44 3k25A1 TYR 184 HB2 -1.11 -0.13 -0.11 -0.04 3.06 1.67 3k25A1 TYR 184 HB3 -1.31 0.06 -0.26 -0.04 2.98 1.42 3k25A1 TYR 184 HD2 -0.05 -0.06 -0.38 -0.04 7.15 6.62 3k25A1 TYR 184 HE2 0.08 0.03 -0.13 -0.04 6.85 6.79 3k25A1 LEU 185 H -0.13 0.16 0.12 -0.55 8.37 7.97 3k25A1 LEU 185 HA -0.10 0.24 0.95 -0.75 4.35 4.68 3k25A1 LEU 185 HB2 -0.08 0.03 -0.07 -0.04 1.64 1.47 3k25A1 LEU 185 HB3 -0.08 -0.03 0.23 -0.04 1.64 1.71 3k25A1 LEU 185 HG -0.05 0.02 -0.09 -0.04 1.64 1.48 3k25A1 LEU 185 HD13 -0.03 -0.01 -0.55 -0.04 0.93 0.30 3k25A1 LEU 185 HD23 -0.08 0.08 -0.30 -0.04 0.89 0.54 3k25A1 ASP 186 H 0.07 0.56 0.12 -0.55 8.40 8.60 3k25A1 ASP 186 HA 0.10 0.15 0.53 -0.75 4.63 4.65 3k25A1 ASP 186 HB2 0.30 0.07 0.12 -0.04 2.71 3.16 3k25A1 ASP 186 HB3 0.14 0.00 0.31 -0.04 2.70 3.11 3k25A1 GLN 187 H -0.02 0.61 0.47 -0.55 8.47 8.99 3k25A1 GLN 187 HA -0.02 0.04 0.22 -0.75 4.36 3.85 3k25A1 GLN 187 HB2 -0.05 0.05 0.11 -0.04 2.15 2.22 3k25A1 GLN 187 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.98 3k25A1 GLN 187 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.33 3k25A1 GLN 187 HG3 -0.08 0.16 0.14 -0.04 2.39 2.57 3k25A1 GLN 187 HE21 0.17 -0.02 -0.06 -0.04 6.97 7.02 3k25A1 GLN 187 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 3k25A1 LYS 188 H 0.03 -0.03 -0.56 -0.55 8.42 7.30 3k25A1 LYS 188 HA 0.01 0.10 0.43 -0.75 4.32 4.11 3k25A1 LYS 188 HB2 0.05 -0.13 0.12 -0.04 1.87 1.87 3k25A1 LYS 188 HB3 0.04 0.05 0.00 -0.04 1.79 1.85 3k25A1 LYS 188 HG2 0.06 0.05 -0.03 -0.04 1.46 1.50 3k25A1 LYS 188 HG3 0.06 -0.07 0.02 -0.04 1.46 1.43 3k25A1 LYS 188 HD2 0.09 0.03 -0.03 -0.04 1.69 1.73 3k25A1 LYS 188 HD3 0.15 0.00 -0.12 -0.04 1.68 1.67 3k25A1 LYS 188 HE2 0.07 -0.13 0.02 -0.04 2.99 2.91 3k25A1 LYS 188 HE3 0.06 -0.03 0.03 -0.04 2.99 3.01 3k25A1 THR 189 H 0.04 0.01 0.07 -0.55 8.28 7.86 3k25A1 THR 189 HA 0.02 0.15 0.60 -0.75 4.39 4.40 3k25A1 THR 189 HB 0.03 0.03 0.07 -0.04 4.32 4.41 3k25A1 THR 189 HG23 0.05 -0.00 0.05 -0.04 1.22 1.27 3k25A1 GLY 190 H 0.01 0.74 0.11 -0.55 8.43 8.74 3k25A1 GLY 190 HA2 -0.02 -0.01 0.13 -0.51 4.01 3.61 3k25A1 GLY 190 HA3 -0.02 0.19 0.69 -0.51 4.01 4.36 3k25A1 ASP 191 H -0.02 -0.02 -0.06 -0.55 8.40 7.76 3k25A1 ASP 191 HA -0.12 0.15 0.71 -0.75 4.63 4.62 3k25A1 ASP 191 HB2 -0.11 -0.05 0.07 -0.04 2.71 2.57 3k25A1 ASP 191 HB3 -0.22 0.06 0.10 -0.04 2.70 2.60 3k25A1 CYS 192 H -0.24 0.10 0.20 -0.55 8.50 8.02 3k25A1 CYS 192 HA -0.28 0.21 0.83 -0.75 4.58 4.59 3k25A1 CYS 192 HB2 -0.19 -0.03 0.12 -0.04 2.97 2.83 3k25A1 CYS 192 HB3 -0.19 -0.02 0.14 -0.04 2.97 2.85 3k25A1 HIS 193 H -0.39 0.39 0.35 -0.55 8.41 8.22 3k25A1 HIS 193 HA -0.21 0.08 0.64 -0.75 4.63 4.39 3k25A1 HIS 193 HB2 -1.50 -0.09 -0.07 -0.04 3.26 1.56 3k25A1 HIS 193 HB3 -0.35 0.09 0.04 -0.04 3.20 2.93 3k25A1 HIS 193 HD2 -0.15 -0.12 -0.17 -0.04 6.97 6.49 3k25A1 HIS 193 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.66 3k25A1 GLY 194 H 0.02 0.11 0.19 -0.55 8.43 8.20 3k25A1 GLY 194 HA2 0.05 0.18 0.71 -0.51 4.01 4.44 3k25A1 GLY 194 HA3 0.05 0.03 0.38 -0.51 4.01 3.95 3k25A1 TYR 195 H 0.23 0.86 0.26 -0.55 8.29 9.09 3k25A1 TYR 195 HA 0.24 0.09 0.88 -0.75 4.56 5.02 3k25A1 TYR 195 HB2 0.52 -0.04 -0.33 -0.04 3.06 3.17 3k25A1 TYR 195 HB3 0.25 -0.01 -0.39 -0.04 2.98 2.78 3k25A1 TYR 195 HD2 0.19 0.17 -0.12 -0.04 7.15 7.34 3k25A1 TYR 195 HE2 -0.02 0.18 -0.07 -0.04 6.85 6.91 3k25A1 ASP 196 H -0.17 0.14 0.16 -0.55 8.40 7.98 3k25A1 ASP 196 HA -0.13 0.23 0.80 -0.75 4.63 4.78 3k25A1 ASP 196 HB2 -0.09 0.04 0.09 -0.04 2.71 2.71 3k25A1 ASP 196 HB3 -0.05 -0.00 0.02 -0.04 2.70 2.63 3k25A1 GLY 197 H -1.27 -0.04 0.05 -0.55 8.43 6.63 3k25A1 GLY 197 HA2 -0.59 0.04 0.26 -0.51 4.01 3.21 3k25A1 GLY 197 HA3 -0.26 0.27 0.97 -0.51 4.01 4.48 3k25A1 GLN 198 H -0.35 0.04 0.20 -0.55 8.47 7.81 3k25A1 GLN 198 HA 0.02 0.14 0.56 -0.75 4.36 4.33 3k25A1 GLN 198 HB2 -0.01 0.02 0.14 -0.04 2.15 2.25 3k25A1 GLN 198 HB3 -0.05 0.17 -0.16 -0.04 2.02 1.95 3k25A1 GLN 198 HG2 -0.08 -0.12 -0.17 -0.04 2.40 1.99 3k25A1 GLN 198 HG3 -0.02 -0.02 -0.26 -0.04 2.39 2.05 3k25A1 GLN 198 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 3k25A1 GLN 198 HE22 -0.02 -0.05 -0.08 -0.04 7.69 7.50 3k25A1 LEU 199 H 0.03 0.40 0.20 -0.55 8.37 8.45 3k25A1 LEU 199 HA 0.04 0.06 0.47 -0.75 4.35 4.16 3k25A1 LEU 199 HB2 0.16 -0.01 -0.57 -0.04 1.64 1.19 3k25A1 LEU 199 HB3 0.02 0.02 -0.25 -0.04 1.64 1.38 3k25A1 LEU 199 HG 0.11 0.07 0.11 -0.04 1.64 1.89 3k25A1 LEU 199 HD13 -0.18 -0.00 -0.13 -0.04 0.93 0.58 3k25A1 LEU 199 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 3k25A1 ASN 200 H -0.01 0.18 0.09 -0.55 8.53 8.24 3k25A1 ASN 200 HA -0.03 0.19 0.72 -0.75 4.76 4.89 3k25A1 ASN 200 HB2 -0.02 0.06 0.10 -0.04 2.88 2.98 3k25A1 ASN 200 HB3 -0.02 0.02 0.22 -0.04 2.79 2.97 3k25A1 ASN 200 HD21 -0.04 0.09 -0.21 -0.04 7.03 6.83 3k25A1 ASN 200 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 3k25A1 LEU 201 H -0.05 0.41 0.10 -0.55 8.37 8.28 3k25A1 LEU 201 HA -0.09 0.10 0.36 -0.75 4.35 3.97 3k25A1 LEU 201 HB2 -0.10 0.08 -0.03 -0.04 1.64 1.56 3k25A1 LEU 201 HB3 -0.14 0.05 0.04 -0.04 1.64 1.55 3k25A1 LEU 201 HG -0.06 0.04 -0.12 -0.04 1.64 1.46 3k25A1 LEU 201 HD13 -0.12 0.03 -0.08 -0.04 0.93 0.73 3k25A1 LEU 201 HD23 -0.09 -0.00 -0.17 -0.04 0.89 0.58 3k25A1 THR 202 H -0.06 -0.06 -0.63 -0.55 8.28 6.98 3k25A1 THR 202 HA -0.10 0.18 0.56 -0.75 4.39 4.28 3k25A1 THR 202 HB -0.05 -0.03 -0.05 -0.04 4.32 4.15 3k25A1 THR 202 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 3k25A1 SER 203 H -0.06 0.22 -0.35 -0.55 8.46 7.72 3k25A1 SER 203 HA -0.04 0.03 0.29 -0.75 4.49 4.02 3k25A1 SER 203 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.93 3k25A1 SER 203 HB3 -0.05 0.09 -0.05 -0.04 3.93 3.88 3k25A1 PRO 204 HA -0.06 0.04 0.49 -0.51 4.44 4.40 3k25A1 PRO 204 HB2 -0.01 0.01 0.11 -0.04 2.28 2.35 3k25A1 PRO 204 HB3 -0.02 0.03 0.13 -0.04 2.02 2.12 3k25A1 PRO 204 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 3k25A1 PRO 204 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 3k25A1 PRO 204 HD2 -0.02 0.08 0.20 -0.04 3.68 3.90 3k25A1 PRO 204 HD3 -0.03 0.09 0.21 -0.04 3.65 3.88 3k25A1 GLU 205 H -0.02 0.13 -0.23 -0.55 8.60 7.94 3k25A1 GLU 205 HA -0.10 0.30 0.66 -0.75 4.29 4.39 3k25A1 GLU 205 HB2 0.03 0.13 -0.02 -0.04 2.09 2.18 3k25A1 GLU 205 HB3 0.07 -0.09 -0.04 -0.04 1.99 1.88 3k25A1 GLU 205 HG2 0.25 -0.12 -0.34 -0.04 2.34 2.09 3k25A1 GLU 205 HG3 0.32 0.12 -0.01 -0.04 2.34 2.73 3k25A1 LEU 206 H -0.03 0.74 0.22 -0.55 8.37 8.75 3k25A1 LEU 206 HA 0.02 0.06 0.87 -0.75 4.35 4.55 3k25A1 LEU 206 HB2 -0.07 0.08 -0.02 -0.04 1.64 1.59 3k25A1 LEU 206 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 3k25A1 LEU 206 HG -0.11 -0.06 -0.06 -0.04 1.64 1.38 3k25A1 LEU 206 HD13 -0.04 0.03 -0.15 -0.04 0.93 0.73 3k25A1 LEU 206 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.53 3k25A1 ASP 207 H 0.07 0.11 0.00 -0.55 8.40 8.04 3k25A1 ASP 207 HA 0.19 0.37 1.01 -0.75 4.63 5.45 3k25A1 ASP 207 HB2 0.21 0.04 -0.09 -0.04 2.71 2.83 3k25A1 ASP 207 HB3 0.04 -0.19 0.19 -0.04 2.70 2.71 3k25A1 LEU 208 H -0.08 0.58 0.08 -0.55 8.37 8.40 3k25A1 LEU 208 HA -0.14 0.19 0.87 -0.75 4.35 4.52 3k25A1 LEU 208 HB2 -0.43 0.04 0.03 -0.04 1.64 1.24 3k25A1 LEU 208 HB3 -0.85 -0.06 -0.10 -0.04 1.64 0.59 3k25A1 LEU 208 HG -1.17 0.03 -0.12 -0.04 1.64 0.33 3k25A1 LEU 208 HD13 -0.07 -0.07 -0.31 -0.04 0.93 0.43 3k25A1 LEU 208 HD23 -0.18 0.04 -0.14 -0.04 0.89 0.58 3k25A1 ALA 209 H -0.22 0.33 0.29 -0.55 8.40 8.26 3k25A1 ALA 209 HA -0.31 0.29 1.03 -0.75 4.34 4.59 3k25A1 ALA 209 HB3 -0.22 0.01 0.07 -0.04 1.41 1.23 3k25A1 PHE 210 H 0.06 0.94 0.27 -0.55 8.34 9.05 3k25A1 PHE 210 HA -0.03 0.09 0.83 -0.75 4.62 4.76 3k25A1 PHE 210 HB2 -0.12 0.05 0.25 -0.04 3.15 3.29 3k25A1 PHE 210 HB3 -0.07 0.02 0.04 -0.04 3.06 3.01 3k25A1 PHE 210 HD2 -0.16 0.23 -0.10 -0.04 7.28 7.20 3k25A1 PHE 210 HE2 -0.55 -0.00 -0.22 -0.04 7.38 6.58 3k25A1 PHE 210 HZ -0.66 -0.02 -0.16 -0.04 7.32 6.44 3k25A1 THR 211 H 0.01 0.22 0.10 -0.55 8.28 8.07 3k25A1 THR 211 HA 0.02 0.19 0.78 -0.75 4.39 4.63 3k25A1 THR 211 HB 0.02 0.05 0.12 -0.04 4.32 4.47 3k25A1 THR 211 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.03 3k25A1 GLN 212 H 0.09 0.04 -0.35 -0.55 8.47 7.71 3k25A1 GLN 212 HA 0.05 0.24 0.87 -0.75 4.36 4.77 3k25A1 GLN 212 HB2 0.04 -0.02 -0.08 -0.04 2.15 2.05 3k25A1 GLN 212 HB3 0.07 -0.12 0.23 -0.04 2.02 2.16 3k25A1 GLN 212 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 3k25A1 GLN 212 HG3 0.05 0.03 -0.08 -0.04 2.39 2.35 3k25A1 GLN 212 HE21 0.03 0.00 0.03 -0.04 6.97 6.98 3k25A1 GLN 212 HE22 0.03 0.01 -0.05 -0.04 7.69 7.65 3k25A1 ILE 213 H 0.06 0.33 0.10 -0.55 8.25 8.19 3k25A1 ILE 213 HA 0.05 0.40 1.23 -0.75 4.18 5.11 3k25A1 ILE 213 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 3k25A1 ILE 213 HG12 0.09 0.16 0.05 -0.04 1.49 1.75 3k25A1 ILE 213 HG13 0.12 -0.05 -0.07 -0.04 1.21 1.17 3k25A1 ILE 213 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.69 3k25A1 ILE 213 HD13 0.24 0.03 -0.22 -0.04 0.88 0.90 3k25A1 SER 214 H 0.04 0.59 0.36 -0.55 8.46 8.90 3k25A1 SER 214 HA 0.03 0.19 0.88 -0.75 4.49 4.84 3k25A1 SER 214 HB2 0.02 -0.04 0.16 -0.04 3.95 4.06 3k25A1 SER 214 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 3k25A1 GLN 215 H 0.04 0.25 0.03 -0.55 8.47 8.24 3k25A1 GLN 215 HA -0.03 0.19 0.83 -0.75 4.36 4.60 3k25A1 GLN 215 HB2 -0.00 0.05 0.13 -0.04 2.15 2.29 3k25A1 GLN 215 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 3k25A1 GLN 215 HG2 0.00 0.12 -0.41 -0.04 2.40 2.07 3k25A1 GLN 215 HG3 -0.00 -0.04 -0.09 -0.04 2.39 2.22 3k25A1 GLN 215 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.86 3k25A1 GLN 215 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 3k25A1 PRO 216 HA -0.55 0.22 0.55 -0.51 4.44 4.15 3k25A1 PRO 216 HB2 -0.38 0.11 0.30 -0.04 2.28 2.27 3k25A1 PRO 216 HB3 -0.17 0.02 0.12 -0.04 2.02 1.94 3k25A1 PRO 216 HG2 -0.16 -0.01 -0.03 -0.04 2.03 1.79 3k25A1 PRO 216 HG3 -0.08 -0.01 0.07 -0.04 2.03 1.98 3k25A1 PRO 216 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 3k25A1 PRO 216 HD3 -0.06 0.14 0.13 -0.04 3.65 3.82 3k25A1 ARG 217 H -0.19 0.25 -0.84 -0.55 8.46 7.12 3k25A1 ARG 217 HA -0.28 0.28 0.77 -0.75 4.34 4.36 3k25A1 ARG 217 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.92 3k25A1 ARG 217 HB3 -0.15 0.01 -0.12 -0.04 1.80 1.50 3k25A1 ARG 217 HG2 -0.07 -0.09 -0.18 -0.04 1.67 1.29 3k25A1 ARG 217 HG3 -0.01 0.04 -0.31 -0.04 1.67 1.35 3k25A1 ARG 217 HD2 0.01 -0.03 -0.11 -0.04 3.22 3.05 3k25A1 ARG 217 HD3 0.05 -0.00 -0.14 -0.04 3.22 3.09 3k25A1 ALA 218 H 0.12 0.48 0.37 -0.55 8.40 8.82 3k25A1 ALA 218 HA -0.01 0.18 0.61 -0.75 4.34 4.37 3k25A1 ALA 218 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 3k25A1 HIS 219 H -0.16 0.46 0.32 -0.55 8.41 8.50 3k25A1 HIS 219 HA 0.02 0.22 0.77 -0.75 4.63 4.89 3k25A1 HIS 219 HB2 -0.12 0.04 -0.05 -0.04 3.26 3.10 3k25A1 HIS 219 HB3 -0.02 -0.01 -0.21 -0.04 3.20 2.92 3k25A1 HIS 219 HD2 -0.01 -0.01 -0.17 -0.04 6.97 6.73 3k25A1 HIS 219 HE1 -0.01 -0.00 -0.24 -0.04 7.75 7.45 3k25A1 PHE 220 H -0.08 0.46 0.34 -0.55 8.34 8.51 3k25A1 PHE 220 HA 0.09 0.26 0.77 -0.75 4.62 4.99 3k25A1 PHE 220 HB2 0.01 0.06 0.06 -0.04 3.15 3.24 3k25A1 PHE 220 HB3 0.00 -0.02 -0.14 -0.04 3.06 2.85 3k25A1 PHE 220 HD2 -0.02 -0.01 -0.25 -0.04 7.28 6.96 3k25A1 PHE 220 HE2 -0.17 0.01 -0.05 -0.04 7.38 7.13 3k25A1 PHE 220 HZ 0.01 0.09 -0.04 -0.04 7.32 7.34 3k25A1 ILE 221 H 0.22 0.68 0.38 -0.55 8.25 8.97 3k25A1 ILE 221 HA -0.09 0.20 1.16 -0.75 4.18 4.69 3k25A1 ILE 221 HB 0.06 -0.02 0.14 -0.04 1.89 2.03 3k25A1 ILE 221 HG12 -0.12 -0.01 -0.22 -0.04 1.49 1.10 3k25A1 ILE 221 HG13 0.18 -0.03 -0.29 -0.04 1.21 1.02 3k25A1 ILE 221 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.59 3k25A1 ILE 221 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 3k25A1 ASP 222 H 0.00 0.71 0.29 -0.55 8.40 8.85 3k25A1 ASP 222 HA 0.09 0.22 0.88 -0.75 4.63 5.07 3k25A1 ASP 222 HB2 0.24 0.07 -0.01 -0.04 2.71 2.98 3k25A1 ASP 222 HB3 0.10 0.10 0.19 -0.04 2.70 3.04 3k25A1 PRO 223 HA -0.00 0.13 0.50 -0.51 4.44 4.56 3k25A1 PRO 223 HB2 0.00 -0.05 0.09 -0.04 2.28 2.29 3k25A1 PRO 223 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 3k25A1 PRO 223 HG2 0.01 0.10 0.11 -0.04 2.03 2.21 3k25A1 PRO 223 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 3k25A1 PRO 223 HD2 0.02 -0.02 0.12 -0.04 3.68 3.76 3k25A1 PRO 223 HD3 0.04 0.44 0.09 -0.04 3.65 4.19 3k25A1 ASP 224 H 0.01 0.14 -0.05 -0.55 8.40 7.96 3k25A1 ASP 224 HA 0.01 0.07 0.33 -0.75 4.63 4.28 3k25A1 ASP 224 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 3k25A1 ASP 224 HB3 0.01 -0.05 0.07 -0.04 2.70 2.68 3k25A1 ARG 225 H 0.02 0.05 -0.45 -0.55 8.46 7.53 3k25A1 ARG 225 HA 0.03 0.14 0.70 -0.75 4.34 4.46 3k25A1 ARG 225 HB2 0.05 -0.00 0.01 -0.04 1.90 1.91 3k25A1 ARG 225 HB3 0.04 0.05 0.03 -0.04 1.80 1.87 3k25A1 ARG 225 HG2 0.12 0.05 -0.01 -0.04 1.67 1.79 3k25A1 ARG 225 HG3 0.07 -0.11 -0.14 -0.04 1.67 1.45 3k25A1 ARG 225 HD2 0.26 -0.01 -0.07 -0.04 3.22 3.36 3k25A1 ARG 225 HD3 0.06 -0.14 -0.05 -0.04 3.22 3.04 3k25A1 ASN 226 H 0.00 0.06 -0.39 -0.55 8.53 7.65 3k25A1 ASN 226 HA -0.02 -0.05 0.39 -0.75 4.76 4.33 3k25A1 ASN 226 HB2 -0.01 0.06 -0.05 -0.04 2.88 2.83 3k25A1 ASN 226 HB3 -0.02 0.12 -0.05 -0.04 2.79 2.80 3k25A1 ASN 226 HD21 -0.03 -0.05 -0.03 -0.04 7.03 6.88 3k25A1 ASN 226 HD22 -0.03 0.05 0.08 -0.04 7.74 7.80 3k25A1 LEU 227 H -0.04 0.44 0.10 -0.55 8.37 8.32 3k25A1 LEU 227 HA -0.10 -0.20 0.71 -0.75 4.35 4.00 3k25A1 LEU 227 HB2 -0.13 0.29 0.28 -0.04 1.64 2.04 3k25A1 LEU 227 HB3 -0.08 0.16 -0.30 -0.04 1.64 1.37 3k25A1 LEU 227 HG -0.14 -0.03 -0.30 -0.04 1.64 1.13 3k25A1 LEU 227 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.72 3k25A1 LEU 227 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.72 3k25A1 LYS 228 H -0.17 0.36 0.37 -0.55 8.42 8.42 3k25A1 LYS 228 HA -0.33 0.26 1.33 -0.75 4.32 4.83 3k25A1 LYS 228 HB2 -0.28 0.11 -0.04 -0.04 1.87 1.62 3k25A1 LYS 228 HB3 -0.19 -0.07 -0.06 -0.04 1.79 1.44 3k25A1 LYS 228 HG2 -0.20 -0.11 0.02 -0.04 1.46 1.13 3k25A1 LYS 228 HG3 -0.26 0.04 -0.28 -0.04 1.46 0.91 3k25A1 LYS 228 HD2 -0.73 0.03 -0.18 -0.04 1.69 0.77 3k25A1 LYS 228 HD3 -0.33 -0.00 -0.12 -0.04 1.68 1.19 3k25A1 LYS 228 HE2 -0.18 -0.05 -0.10 -0.04 2.99 2.62 3k25A1 LYS 228 HE3 -0.24 0.01 -0.14 -0.04 2.99 2.59 3k25A1 ILE 229 H -0.83 0.60 0.41 -0.55 8.25 7.88 3k25A1 ILE 229 HA -0.32 0.26 1.10 -0.75 4.18 4.47 3k25A1 ILE 229 HB -1.56 -0.02 0.23 -0.04 1.89 0.50 3k25A1 ILE 229 HG12 -0.33 0.02 -0.02 -0.04 1.49 1.12 3k25A1 ILE 229 HG13 -0.50 -0.08 -0.21 -0.04 1.21 0.38 3k25A1 ILE 229 HG23 -0.92 -0.00 -0.11 -0.04 0.93 -0.14 3k25A1 ILE 229 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 3k25A1 GLU 230 H -0.09 0.71 0.40 -0.55 8.60 9.07 3k25A1 GLU 230 HA 0.06 0.20 1.33 -0.75 4.29 5.13 3k25A1 GLU 230 HB2 -0.04 -0.07 -0.04 -0.04 2.09 1.90 3k25A1 GLU 230 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.04 3k25A1 GLU 230 HG2 0.08 0.05 -0.47 -0.04 2.34 1.96 3k25A1 GLU 230 HG3 0.12 0.03 -0.10 -0.04 2.34 2.34 3k25A1 VAL 231 H 0.16 0.95 0.49 -0.55 8.24 9.29 3k25A1 VAL 231 HA 0.17 0.30 1.18 -0.75 4.13 5.03 3k25A1 VAL 231 HB 0.27 -0.07 0.15 -0.04 2.12 2.43 3k25A1 VAL 231 HG13 0.23 0.02 -0.03 -0.04 0.97 1.15 3k25A1 VAL 231 HG23 0.45 0.03 -0.03 -0.04 0.95 1.35 3k25A1 SER 232 H 0.04 0.48 0.42 -0.55 8.46 8.85 3k25A1 SER 232 HA -0.18 0.29 1.16 -0.75 4.49 5.00 3k25A1 SER 232 HB2 0.10 0.05 0.14 -0.04 3.95 4.21 3k25A1 SER 232 HB3 0.05 -0.04 -0.02 -0.04 3.93 3.87 3k25A1 PHE 233 H -0.70 0.58 0.36 -0.55 8.34 8.03 3k25A1 PHE 233 HA -1.03 0.03 0.80 -0.75 4.62 3.66 3k25A1 PHE 233 HB2 -0.28 0.06 0.09 -0.04 3.15 2.98 3k25A1 PHE 233 HB3 -0.49 0.00 0.11 -0.04 3.06 2.64 3k25A1 PHE 233 HD2 -0.07 0.06 -0.43 -0.04 7.28 6.80 3k25A1 PHE 233 HE2 -0.01 0.09 -0.19 -0.04 7.38 7.23 3k25A1 PHE 233 HZ -0.02 0.06 -0.18 -0.04 7.32 7.14 3k25A1 SER 234 H -1.28 0.57 0.42 -0.55 8.46 7.63 3k25A1 SER 234 HA -0.56 0.10 0.57 -0.75 4.49 3.84 3k25A1 SER 234 HB2 -0.28 0.02 0.25 -0.04 3.95 3.90 3k25A1 SER 234 HB3 -1.97 0.03 0.26 -0.04 3.93 2.20 3k25A1 GLU 235 H -0.07 0.10 0.21 -0.55 8.60 8.29 3k25A1 GLU 235 HA 0.02 0.25 0.34 -0.75 4.29 4.14 3k25A1 GLU 235 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 3k25A1 GLU 235 HB3 0.00 -0.00 0.16 -0.04 1.99 2.11 3k25A1 GLU 235 HG2 0.00 -0.10 0.12 -0.04 2.34 2.33 3k25A1 GLU 235 HG3 -0.00 0.05 -0.11 -0.04 2.34 2.24 3k25A1 LEU 236 H -0.13 -0.04 -0.49 -0.55 8.37 7.17 3k25A1 LEU 236 HA -0.16 0.09 0.44 -0.75 4.35 3.97 3k25A1 LEU 236 HB2 -0.17 -0.01 0.04 -0.04 1.64 1.46 3k25A1 LEU 236 HB3 -0.56 -0.06 0.00 -0.04 1.64 0.98 3k25A1 LEU 236 HG -0.65 0.02 -0.15 -0.04 1.64 0.83 3k25A1 LEU 236 HD13 -0.14 0.01 0.00 -0.04 0.93 0.77 3k25A1 LEU 236 HD23 -0.18 -0.02 -0.15 -0.04 0.89 0.50 3k25A1 TYR 237 H 0.05 0.38 -0.22 -0.55 8.29 7.95 3k25A1 TYR 237 HA -0.01 0.10 0.72 -0.75 4.56 4.62 3k25A1 TYR 237 HB2 0.03 0.07 0.03 -0.04 3.06 3.15 3k25A1 TYR 237 HB3 -0.26 0.01 -0.17 -0.04 2.98 2.52 3k25A1 TYR 237 HD2 -0.03 0.06 -0.29 -0.04 7.15 6.85 3k25A1 TYR 237 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.59 3k25A1 GLN 238 H 0.05 0.31 0.31 -0.55 8.47 8.60 3k25A1 GLN 238 HA 0.11 0.16 0.86 -0.75 4.36 4.74 3k25A1 GLN 238 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 3k25A1 GLN 238 HB3 0.04 -0.08 0.15 -0.04 2.02 2.09 3k25A1 GLN 238 HG2 0.03 -0.04 -0.10 -0.04 2.40 2.25 3k25A1 GLN 238 HG3 -0.00 0.01 -0.38 -0.04 2.39 1.98 3k25A1 GLN 238 HE21 -0.06 -0.10 0.09 -0.04 6.97 6.86 3k25A1 GLN 238 HE22 -0.08 0.26 0.18 -0.04 7.69 8.01 3k25A1 THR 239 H 0.07 0.49 0.16 -0.55 8.28 8.45 3k25A1 THR 239 HA 0.02 0.28 1.04 -0.75 4.39 4.97 3k25A1 THR 239 HB 0.14 0.01 -0.23 -0.04 4.32 4.20 3k25A1 THR 239 HG23 -0.17 -0.04 -0.48 -0.04 1.22 0.49 3k25A1 LEU 240 H -0.03 0.66 0.22 -0.55 8.37 8.68 3k25A1 LEU 240 HA -0.21 0.36 0.98 -0.75 4.35 4.73 3k25A1 LEU 240 HB2 -0.05 0.03 -0.03 -0.04 1.64 1.55 3k25A1 LEU 240 HB3 -0.06 -0.14 -0.00 -0.04 1.64 1.40 3k25A1 LEU 240 HG -0.09 -0.05 -0.16 -0.04 1.64 1.30 3k25A1 LEU 240 HD13 -0.24 0.07 -0.27 -0.04 0.93 0.45 3k25A1 LEU 240 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.75 3k25A1 VAL 241 H -0.37 0.80 0.31 -0.55 8.24 8.42 3k25A1 VAL 241 HA -0.31 0.24 1.16 -0.75 4.13 4.46 3k25A1 VAL 241 HB -0.90 0.04 0.03 -0.04 2.12 1.25 3k25A1 VAL 241 HG13 -0.39 -0.01 -0.26 -0.04 0.97 0.26 3k25A1 VAL 241 HG23 -2.01 -0.03 -0.21 -0.04 0.95 -1.34 3k25A1 LEU 242 H -0.12 0.69 0.31 -0.55 8.37 8.71 3k25A1 LEU 242 HA 0.01 0.62 1.12 -0.75 4.35 5.34 3k25A1 LEU 242 HB2 0.10 -0.03 -0.12 -0.04 1.64 1.56 3k25A1 LEU 242 HB3 0.01 -0.19 0.11 -0.04 1.64 1.53 3k25A1 LEU 242 HG -0.01 0.26 0.02 -0.04 1.64 1.87 3k25A1 LEU 242 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 3k25A1 LEU 242 HD23 -0.04 -0.02 -0.33 -0.04 0.89 0.45 3k25A1 TRP 243 H 0.15 0.41 0.28 -0.55 7.97 8.27 3k25A1 TRP 243 HA -0.05 0.29 1.05 -0.75 4.62 5.16 3k25A1 TRP 243 HB2 -0.08 -0.04 -0.08 -0.04 3.23 2.99 3k25A1 TRP 243 HB3 -0.09 -0.01 0.09 -0.04 3.23 3.18 3k25A1 TRP 243 HD1 0.18 0.04 -0.12 -0.04 7.22 7.28 3k25A1 TRP 243 HE1 0.34 0.01 -0.10 -0.04 10.20 10.41 3k25A1 TRP 243 HE3 0.00 0.20 0.14 -0.04 7.59 7.89 3k25A1 TRP 243 HZ2 0.18 0.00 -0.08 -0.04 7.44 7.50 3k25A1 TRP 243 HZ3 0.02 -0.06 -0.13 -0.04 7.13 6.92 3k25A1 TRP 243 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 3k25A1 THR 244 H -0.14 0.35 0.28 -0.55 8.28 8.23 3k25A1 THR 244 HA -0.82 0.12 0.52 -0.75 4.39 3.46 3k25A1 THR 244 HB -0.25 0.10 0.13 -0.04 4.32 4.26 3k25A1 THR 244 HG23 -0.15 -0.05 -0.15 -0.04 1.22 0.84 3k25A1 VAL 245 H -0.83 0.34 0.21 -0.55 8.24 7.41 3k25A1 VAL 245 HA -0.33 0.19 0.95 -0.75 4.13 4.18 3k25A1 VAL 245 HB -0.24 0.08 0.18 -0.04 2.12 2.11 3k25A1 VAL 245 HG13 -0.83 -0.04 -0.17 -0.04 0.97 -0.11 3k25A1 VAL 245 HG23 -0.42 -0.01 -0.07 -0.04 0.95 0.40 3k25A1 ALA 246 H -0.16 0.66 0.31 -0.55 8.40 8.66 3k25A1 ALA 246 HA -0.15 0.05 0.41 -0.75 4.34 3.89 3k25A1 ALA 246 HB3 -0.08 -0.02 0.14 -0.04 1.41 1.41 3k25A1 GLY 247 H -0.13 0.14 0.15 -0.55 8.43 8.04 3k25A1 GLY 247 HA2 -0.06 -0.05 0.40 -0.51 4.01 3.78 3k25A1 GLY 247 HA3 -0.07 0.13 0.80 -0.51 4.01 4.35 3k25A1 LYS 248 H -0.17 0.25 -0.14 -0.55 8.42 7.81 3k25A1 LYS 248 HA -0.01 -0.05 0.44 -0.75 4.32 3.95 3k25A1 LYS 248 HB2 -0.53 0.03 0.08 -0.04 1.87 1.41 3k25A1 LYS 248 HB3 -0.07 -0.03 -0.02 -0.04 1.79 1.63 3k25A1 LYS 248 HG2 0.03 -0.04 0.02 -0.04 1.46 1.44 3k25A1 LYS 248 HG3 -0.09 0.08 0.05 -0.04 1.46 1.46 3k25A1 LYS 248 HD2 0.09 0.00 -0.01 -0.04 1.69 1.73 3k25A1 LYS 248 HD3 0.18 0.01 -0.03 -0.04 1.68 1.79 3k25A1 LYS 248 HE2 0.33 -0.00 -0.05 -0.04 2.99 3.22 3k25A1 LYS 248 HE3 0.19 -0.03 -0.02 -0.04 2.99 3.09 3k25A1 ASP 249 H 0.07 0.04 0.17 -0.55 8.40 8.13 3k25A1 ASP 249 HA -0.22 0.31 0.74 -0.75 4.63 4.72 3k25A1 ASP 249 HB2 0.19 -0.08 0.19 -0.04 2.71 2.96 3k25A1 ASP 249 HB3 -0.27 -0.13 -0.12 -0.04 2.70 2.13 3k25A1 TYR 250 H -0.53 0.53 0.12 -0.55 8.29 7.86 3k25A1 TYR 250 HA -0.05 0.26 0.70 -0.75 4.56 4.72 3k25A1 TYR 250 HB2 0.03 -0.02 -0.19 -0.04 3.06 2.84 3k25A1 TYR 250 HB3 -0.52 -0.06 -0.38 -0.04 2.98 1.98 3k25A1 TYR 250 HD2 -0.82 -0.02 -0.42 -0.04 7.15 5.85 3k25A1 TYR 250 HE2 -0.53 -0.03 -0.18 -0.04 6.85 6.07 3k25A1 LEU 251 H 0.17 0.68 0.16 -0.55 8.37 8.83 3k25A1 LEU 251 HA -0.10 0.23 0.97 -0.75 4.35 4.69 3k25A1 LEU 251 HB2 -0.26 -0.00 -0.15 -0.04 1.64 1.18 3k25A1 LEU 251 HB3 -0.30 -0.00 0.02 -0.04 1.64 1.33 3k25A1 LEU 251 HG -0.21 0.01 -0.35 -0.04 1.64 1.05 3k25A1 LEU 251 HD13 -0.16 0.02 -0.06 -0.04 0.93 0.69 3k25A1 LEU 251 HD23 -0.74 -0.02 -0.14 -0.04 0.89 -0.05 3k25A1 CYS 252 H 0.07 0.71 0.30 -0.55 8.50 9.04 3k25A1 CYS 252 HA 0.05 0.30 0.92 -0.75 4.58 5.09 3k25A1 CYS 252 HB2 0.14 -0.29 0.23 -0.04 2.97 3.01 3k25A1 CYS 252 HB3 -0.11 0.06 -0.06 -0.04 2.97 2.82 3k25A1 LEU 253 H 0.31 0.32 0.09 -0.55 8.37 8.53 3k25A1 LEU 253 HA 0.08 0.15 0.80 -0.75 4.35 4.63 3k25A1 LEU 253 HB2 0.31 -0.02 -0.08 -0.04 1.64 1.80 3k25A1 LEU 253 HB3 0.50 0.00 0.18 -0.04 1.64 2.28 3k25A1 LEU 253 HG 0.15 0.02 -0.13 -0.04 1.64 1.64 3k25A1 LEU 253 HD13 0.01 0.01 -0.08 -0.04 0.93 0.82 3k25A1 LEU 253 HD23 0.22 -0.02 -0.18 -0.04 0.89 0.88 3k25A1 GLU 254 H -0.05 0.81 0.16 -0.55 8.60 8.98 3k25A1 GLU 254 HA 0.14 0.30 1.14 -0.75 4.29 5.11 3k25A1 GLU 254 HB2 -0.04 -0.17 -0.03 -0.04 2.09 1.80 3k25A1 GLU 254 HB3 0.17 0.45 0.24 -0.04 1.99 2.81 3k25A1 GLU 254 HG2 -0.13 0.04 -0.22 -0.04 2.34 1.99 3k25A1 GLU 254 HG3 -0.11 0.16 -0.19 -0.04 2.34 2.15 3k25A1 PRO 255 HA -0.26 0.25 0.75 -0.51 4.44 4.67 3k25A1 PRO 255 HB2 -0.71 -0.01 0.00 -0.04 2.28 1.52 3k25A1 PRO 255 HB3 -0.73 0.06 0.01 -0.04 2.02 1.31 3k25A1 PRO 255 HG2 0.02 -0.12 0.26 -0.04 2.03 2.14 3k25A1 PRO 255 HG3 -0.15 0.02 0.12 -0.04 2.03 1.98 3k25A1 PRO 255 HD2 0.24 0.23 0.35 -0.04 3.68 4.46 3k25A1 PRO 255 HD3 0.13 0.22 0.22 -0.04 3.65 4.18 3k25A1 TRP 256 H 0.15 0.81 0.35 -0.55 7.97 8.73 3k25A1 TRP 256 HA 0.12 0.15 1.00 -0.75 4.62 5.13 3k25A1 TRP 256 HB2 -0.02 -0.04 -0.10 -0.04 3.23 3.03 3k25A1 TRP 256 HB3 -0.02 0.16 -0.03 -0.04 3.23 3.29 3k25A1 TRP 256 HD1 -0.02 0.14 -0.93 -0.04 7.22 6.37 3k25A1 TRP 256 HE1 -0.13 0.05 -0.26 -0.04 10.20 9.82 3k25A1 TRP 256 HE3 -0.04 0.22 -0.05 -0.04 7.59 7.67 3k25A1 TRP 256 HZ2 -0.07 0.02 -0.16 -0.04 7.44 7.19 3k25A1 TRP 256 HZ3 -0.04 -0.10 -0.22 -0.04 7.13 6.73 3k25A1 TRP 256 HH2 -0.01 -0.04 -0.17 -0.04 7.19 6.92 3k25A1 SER 257 H 0.12 0.48 0.29 -0.55 8.46 8.81 3k25A1 SER 257 HA -0.13 0.12 0.70 -0.75 4.49 4.42 3k25A1 SER 257 HB2 -0.32 0.18 0.19 -0.04 3.95 3.96 3k25A1 SER 257 HB3 -0.35 -0.05 0.11 -0.04 3.93 3.60 3k25A1 GLY 258 H 0.07 0.07 -0.09 -0.55 8.43 7.94 3k25A1 GLY 258 HA2 0.03 0.16 0.56 -0.51 4.01 4.25 3k25A1 GLY 258 HA3 -0.05 0.13 0.21 -0.51 4.01 3.78 3k25A1 PRO 259 HA 0.45 0.07 0.44 -0.51 4.44 4.88 3k25A1 PRO 259 HB2 0.07 0.01 0.07 -0.04 2.28 2.39 3k25A1 PRO 259 HB3 0.06 -0.01 0.00 -0.04 2.02 2.03 3k25A1 PRO 259 HG2 0.03 0.06 -0.13 -0.04 2.03 1.95 3k25A1 PRO 259 HG3 0.03 0.02 -0.03 -0.04 2.03 2.00 3k25A1 PRO 259 HD2 0.01 0.38 0.07 -0.04 3.68 4.10 3k25A1 PRO 259 HD3 0.05 0.15 0.01 -0.04 3.65 3.82 3k25A1 ARG 260 H 0.22 0.06 0.08 -0.55 8.46 8.27 3k25A1 ARG 260 HA 0.04 0.31 0.52 -0.75 4.34 4.46 3k25A1 ARG 260 HB2 0.17 -0.05 0.12 -0.04 1.90 2.11 3k25A1 ARG 260 HB3 0.07 -0.01 0.11 -0.04 1.80 1.92 3k25A1 ARG 260 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 3k25A1 ARG 260 HG3 -0.02 0.17 0.21 -0.04 1.67 1.98 3k25A1 ARG 260 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 3k25A1 ARG 260 HD3 0.02 -0.10 0.06 -0.04 3.22 3.16 3k25A1 ASN 261 H -0.06 0.27 0.18 -0.55 8.53 8.37 3k25A1 ASN 261 HA -0.06 0.02 0.35 -0.75 4.76 4.31 3k25A1 ASN 261 HB2 -0.01 0.02 -0.11 -0.04 2.88 2.74 3k25A1 ASN 261 HB3 -0.01 0.16 0.13 -0.04 2.79 3.03 3k25A1 ASN 261 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 3k25A1 ASN 261 HD22 0.00 0.04 0.06 -0.04 7.74 7.81 3k25A1 ALA 262 H -0.09 0.34 -0.24 -0.55 8.40 7.86 3k25A1 ALA 262 HA -0.05 -0.03 0.41 -0.75 4.34 3.91 3k25A1 ALA 262 HB3 -0.12 0.07 -0.10 -0.04 1.41 1.22 3k25A1 LEU 263 H -0.20 0.07 -0.22 -0.55 8.37 7.48 3k25A1 LEU 263 HA -0.27 0.11 0.27 -0.75 4.35 3.71 3k25A1 LEU 263 HB2 -0.39 -0.01 -0.03 -0.04 1.64 1.16 3k25A1 LEU 263 HB3 -0.32 -0.02 -0.14 -0.04 1.64 1.11 3k25A1 LEU 263 HG -0.57 0.03 -0.10 -0.04 1.64 0.95 3k25A1 LEU 263 HD13 -0.43 0.02 -0.12 -0.04 0.93 0.36 3k25A1 LEU 263 HD23 -1.36 0.01 -0.16 -0.04 0.89 -0.66 3k25A1 ASN 264 H -0.06 0.08 -0.65 -0.55 8.53 7.36 3k25A1 ASN 264 HA 0.08 0.23 0.90 -0.75 4.76 5.21 3k25A1 ASN 264 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 3k25A1 ASN 264 HB3 0.05 -0.00 -0.01 -0.04 2.79 2.79 3k25A1 ASN 264 HD21 0.14 0.33 0.10 -0.04 7.03 7.56 3k25A1 ASN 264 HD22 0.04 -0.11 0.05 -0.04 7.74 7.68 3k25A1 SER 265 H -0.01 0.44 0.18 -0.55 8.46 8.52 3k25A1 SER 265 HA 0.03 0.14 0.69 -0.75 4.49 4.59 3k25A1 SER 265 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 3k25A1 SER 265 HB3 0.01 0.05 0.13 -0.04 3.93 4.08 3k25A1 GLY 266 H -0.01 0.51 0.03 -0.55 8.43 8.42 3k25A1 GLY 266 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 3k25A1 GLY 266 HA3 0.07 0.14 0.61 -0.51 4.01 4.32 3k25A1 GLU 267 H -0.00 0.01 -0.25 -0.55 8.60 7.81 3k25A1 GLU 267 HA 0.01 0.04 0.43 -0.75 4.29 4.02 3k25A1 GLU 267 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 3k25A1 GLU 267 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 3k25A1 GLU 267 HG2 0.01 0.07 -0.17 -0.04 2.34 2.20 3k25A1 GLU 267 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 3k25A1 GLN 268 H 0.00 0.14 0.27 -0.55 8.47 8.33 3k25A1 GLN 268 HA -0.02 0.02 0.40 -0.75 4.36 4.01 3k25A1 GLN 268 HB2 -0.02 0.01 0.14 -0.04 2.15 2.23 3k25A1 GLN 268 HB3 -0.03 0.26 0.38 -0.04 2.02 2.59 3k25A1 GLN 268 HG2 0.00 0.02 0.10 -0.04 2.40 2.47 3k25A1 GLN 268 HG3 0.01 -0.15 -0.14 -0.04 2.39 2.07 3k25A1 GLN 268 HE21 0.04 0.24 -0.06 -0.04 6.97 7.15 3k25A1 GLN 268 HE22 0.02 -0.07 0.08 -0.04 7.69 7.68 3k25A1 LEU 269 H -0.04 0.27 -0.63 -0.55 8.37 7.43 3k25A1 LEU 269 HA -0.27 0.04 0.32 -0.75 4.35 3.68 3k25A1 LEU 269 HB2 -0.12 -0.03 -0.22 -0.04 1.64 1.23 3k25A1 LEU 269 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 3k25A1 LEU 269 HG -0.72 0.03 -0.13 -0.04 1.64 0.79 3k25A1 LEU 269 HD13 -0.46 -0.01 -0.21 -0.04 0.93 0.21 3k25A1 LEU 269 HD23 -0.23 0.02 -0.08 -0.04 0.89 0.56 3k25A1 ALA 270 H -0.63 0.35 0.27 -0.55 8.40 7.84 3k25A1 ALA 270 HA -0.11 0.18 0.92 -0.75 4.34 4.58 3k25A1 ALA 270 HB3 -0.71 0.04 -0.01 -0.04 1.41 0.69 3k25A1 TRP 271 H 0.21 0.24 0.16 -0.55 7.97 8.03 3k25A1 TRP 271 HA 0.09 0.20 0.92 -0.75 4.62 5.08 3k25A1 TRP 271 HB2 0.01 -0.01 -0.05 -0.04 3.23 3.14 3k25A1 TRP 271 HB3 0.01 -0.05 -0.04 -0.04 3.23 3.11 3k25A1 TRP 271 HD1 -0.05 0.03 -0.27 -0.04 7.22 6.90 3k25A1 TRP 271 HE1 -0.04 0.04 -0.17 -0.04 10.20 9.99 3k25A1 TRP 271 HE3 -0.06 -0.14 -0.08 -0.04 7.59 7.26 3k25A1 TRP 271 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.34 3k25A1 TRP 271 HZ3 -0.01 0.10 -0.45 -0.04 7.13 6.72 3k25A1 TRP 271 HH2 0.08 0.01 -0.09 -0.04 7.19 7.14 3k25A1 VAL 272 H 0.30 0.25 0.05 -0.55 8.24 8.30 3k25A1 VAL 272 HA 0.18 0.13 0.72 -0.75 4.13 4.40 3k25A1 VAL 272 HB 0.08 -0.02 -0.07 -0.04 2.12 2.07 3k25A1 VAL 272 HG13 0.06 0.04 -0.29 -0.04 0.97 0.74 3k25A1 VAL 272 HG23 0.08 -0.01 -0.34 -0.04 0.95 0.64 3k25A1 GLU 273 H 0.12 0.11 -0.01 -0.55 8.60 8.27 3k25A1 GLU 273 HA 0.09 0.00 0.33 -0.75 4.29 3.97 3k25A1 GLU 273 HB2 0.07 0.02 -0.03 -0.04 2.09 2.12 3k25A1 GLU 273 HB3 0.06 0.07 0.03 -0.04 1.99 2.11 3k25A1 GLU 273 HG2 0.08 -0.02 0.02 -0.04 2.34 2.37 3k25A1 GLU 273 HG3 0.05 0.02 -0.00 -0.04 2.34 2.37 3k25A1 PRO 274 HA -0.10 0.05 0.26 -0.51 4.44 4.13 3k25A1 PRO 274 HB2 0.15 -0.00 -0.07 -0.04 2.28 2.31 3k25A1 PRO 274 HB3 -0.06 0.04 -0.06 -0.04 2.02 1.90 3k25A1 PRO 274 HG2 0.07 0.08 -0.08 -0.04 2.03 2.05 3k25A1 PRO 274 HG3 0.05 -0.16 -0.45 -0.04 2.03 1.43 3k25A1 PRO 274 HD2 0.07 0.10 0.07 -0.04 3.68 3.88 3k25A1 PRO 274 HD3 0.07 0.02 0.08 -0.04 3.65 3.77 3k25A1 TYR 275 H -0.42 0.23 0.20 -0.55 8.29 7.74 3k25A1 TYR 275 HA 0.04 0.03 0.48 -0.75 4.56 4.35 3k25A1 TYR 275 HB2 0.03 0.07 -0.11 -0.04 3.06 3.02 3k25A1 TYR 275 HB3 0.03 -0.07 0.18 -0.04 2.98 3.08 3k25A1 TYR 275 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.02 3k25A1 TYR 275 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.74 3k25A1 SER 276 H 0.05 0.33 -0.04 -0.55 8.46 8.25 3k25A1 SER 276 HA 0.09 0.10 0.74 -0.75 4.49 4.66 3k25A1 SER 276 HB2 0.08 0.12 -0.12 -0.04 3.95 3.98 3k25A1 SER 276 HB3 0.07 -0.13 0.13 -0.04 3.93 3.96 3k25A1 SER 277 H 0.07 0.30 0.23 -0.55 8.46 8.51 3k25A1 SER 277 HA 0.05 0.19 0.73 -0.75 4.49 4.71 3k25A1 SER 277 HB2 0.05 0.06 -0.21 -0.04 3.95 3.80 3k25A1 SER 277 HB3 0.05 0.00 -0.28 -0.04 3.93 3.67 3k25A1 ARG 278 H 0.04 0.64 0.38 -0.55 8.46 8.96 3k25A1 ARG 278 HA 0.07 0.14 0.84 -0.75 4.34 4.63 3k25A1 ARG 278 HB2 0.09 0.03 0.16 -0.04 1.90 2.13 3k25A1 ARG 278 HB3 0.10 0.03 0.03 -0.04 1.80 1.92 3k25A1 ARG 278 HG2 0.09 0.01 0.04 -0.04 1.67 1.78 3k25A1 ARG 278 HG3 0.13 -0.05 -0.12 -0.04 1.67 1.59 3k25A1 ARG 278 HD2 0.18 0.07 0.04 -0.04 3.22 3.47 3k25A1 ARG 278 HD3 0.40 -0.01 -0.12 -0.04 3.22 3.44 3k25A1 SER 279 H 0.08 0.16 0.23 -0.55 8.46 8.38 3k25A1 SER 279 HA 0.07 0.29 1.22 -0.75 4.49 5.32 3k25A1 SER 279 HB2 0.10 0.11 0.22 -0.04 3.95 4.33 3k25A1 SER 279 HB3 0.08 -0.05 0.02 -0.04 3.93 3.94 3k25A1 ALA 280 H 0.09 0.70 0.47 -0.55 8.40 9.11 3k25A1 ALA 280 HA 0.05 0.06 0.62 -0.75 4.34 4.32 3k25A1 ALA 280 HB3 0.05 0.02 -0.06 -0.04 1.41 1.38 3k25A1 TRP 281 H -0.31 0.19 0.32 -0.55 7.97 7.62 3k25A1 TRP 281 HA -0.11 0.23 0.80 -0.75 4.62 4.79 3k25A1 TRP 281 HB2 -0.11 0.11 0.10 -0.04 3.23 3.29 3k25A1 TRP 281 HB3 -0.05 0.05 -0.02 -0.04 3.23 3.17 3k25A1 TRP 281 HD1 0.01 0.01 -0.16 -0.04 7.22 7.04 3k25A1 TRP 281 HE1 0.01 0.02 -0.01 -0.04 10.20 10.17 3k25A1 TRP 281 HE3 -0.14 0.10 -0.65 -0.04 7.59 6.86 3k25A1 TRP 281 HZ2 -0.04 0.03 -0.11 -0.04 7.44 7.28 3k25A1 TRP 281 HZ3 -0.12 0.00 -0.35 -0.04 7.13 6.63 3k25A1 TRP 281 HH2 -0.10 0.05 -0.14 -0.04 7.19 6.96 3k25A1 VAL 282 H -0.06 0.60 0.45 -0.55 8.24 8.68 3k25A1 VAL 282 HA -0.28 0.22 1.10 -0.75 4.13 4.42 3k25A1 VAL 282 HB -0.77 -0.06 0.13 -0.04 2.12 1.39 3k25A1 VAL 282 HG13 -0.63 0.05 0.08 -0.04 0.97 0.43 3k25A1 VAL 282 HG23 -0.74 -0.02 -0.12 -0.04 0.95 0.03 3k25A1 ASN 283 H -0.16 0.79 0.42 -0.55 8.53 9.04 3k25A1 ASN 283 HA -0.20 0.23 1.20 -0.75 4.76 5.24 3k25A1 ASN 283 HB2 0.24 -0.05 -0.16 -0.04 2.88 2.86 3k25A1 ASN 283 HB3 0.12 -0.05 0.03 -0.04 2.79 2.84 3k25A1 ASN 283 HD21 0.03 -0.02 -0.20 -0.04 7.03 6.80 3k25A1 ASN 283 HD22 0.04 -0.01 -0.31 -0.04 7.74 7.43 3k25A1 PHE 284 H 0.07 0.46 0.32 -0.55 8.34 8.63 3k25A1 PHE 284 HA 0.20 0.36 1.13 -0.75 4.62 5.56 3k25A1 PHE 284 HB2 0.27 -0.11 0.26 -0.04 3.15 3.54 3k25A1 PHE 284 HB3 0.55 0.01 0.06 -0.04 3.06 3.64 3k25A1 PHE 284 HD2 0.21 0.04 -0.02 -0.04 7.28 7.48 3k25A1 PHE 284 HE2 0.08 0.03 -0.05 -0.04 7.38 7.40 3k25A1 PHE 284 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 3k25A1 GLN 285 H 0.19 0.66 0.36 -0.55 8.47 9.14 3k25A1 GLN 285 HA 0.23 0.19 1.12 -0.75 4.36 5.15 3k25A1 GLN 285 HB2 0.08 -0.05 -0.06 -0.04 2.15 2.08 3k25A1 GLN 285 HB3 0.04 -0.04 0.12 -0.04 2.02 2.11 3k25A1 GLN 285 HG2 0.01 -0.05 -0.08 -0.04 2.40 2.24 3k25A1 GLN 285 HG3 0.03 0.12 -0.20 -0.04 2.39 2.30 3k25A1 GLN 285 HE21 0.05 -0.05 -0.07 -0.04 6.97 6.86 3k25A1 GLN 285 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.59 3k25A1 VAL 286 H 0.14 0.59 0.39 -0.55 8.24 8.82 3k25A1 VAL 286 HA -0.13 0.31 1.23 -0.75 4.13 4.79 3k25A1 VAL 286 HB -0.23 -0.04 0.05 -0.04 2.12 1.86 3k25A1 VAL 286 HG13 -0.03 0.11 0.12 -0.04 0.97 1.13 3k25A1 VAL 286 HG23 -0.21 0.00 -0.01 -0.04 0.95 0.69 3k25A1 SER 287 H -0.17 0.65 0.44 -0.55 8.46 8.84 3k25A1 SER 287 HA -0.16 0.17 0.91 -0.75 4.49 4.66 3k25A1 SER 287 HB2 -0.15 -0.05 0.09 -0.04 3.95 3.80 3k25A1 SER 287 HB3 -0.12 -0.03 -0.00 -0.04 3.93 3.74 3k25A1 THR 288 H -0.15 0.17 0.09 -0.55 8.28 7.85 3k25A1 THR 288 HA -0.11 0.31 0.97 -0.75 4.39 4.81 3k25A1 THR 288 HB -0.08 0.08 0.23 -0.04 4.32 4.51 3k25A1 THR 288 HG23 -0.17 0.01 -0.01 -0.04 1.22 1.01 3k25A1 GLU 289 H -0.10 0.14 -0.30 -0.55 8.60 7.79 3k25A1 GLU 289 HA -0.06 0.15 0.34 -0.75 4.29 3.97 3k25A1 GLU 289 HB2 -0.10 -0.03 -0.09 -0.04 2.09 1.82 3k25A1 GLU 289 HB3 -0.08 -0.01 -0.11 -0.04 1.99 1.75 3k25A1 GLU 289 HG2 -0.05 0.01 -0.05 -0.04 2.34 2.22 3k25A1 GLU 289 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24