============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 20 0.840 35.082 26.804 -5.871 -99.200 -91.000 PHE 21 1.000 33.852 20.772 -1.358 -99.200 -91.000 TYR 26 0.840 37.284 23.566 3.029 -99.200 -91.000 HIS 31 0.900 33.198 12.432 -7.021 -99.200 -91.000 HIS 49 0.900 34.394 17.669 9.958 -99.200 -91.000 PHE 64 1.000 19.996 16.407 8.359 -99.200 -91.000 PHE 76 1.000 27.433 19.663 -4.760 -99.200 -91.000 PHE 96 1.000 24.946 27.167 2.045 -99.200 -91.000 PHE 100 1.000 20.460 32.928 -8.714 -99.200 -91.000 PHE 122 1.000 6.282 15.444 -30.392 -99.200 -91.000 HIS 129 0.900 10.430 9.237 -36.830 -99.200 -91.000 TRP 133 1.040 5.158 14.246 -48.064 -99.200 -91.000 TRP6 133 1.020 7.443 13.934 -47.510 -99.200 -91.000 TYR 153 0.840 12.744 40.926 -18.503 -99.200 -91.000 TYR 173 0.840 9.295 43.328 -18.188 -99.200 -91.000 TYR 174 0.840 1.994 41.501 -14.793 -99.200 -91.000 TYR 182 0.840 15.081 45.809 -17.781 -99.200 -91.000 HIS 204 0.900 10.556 31.465 -18.791 -99.200 -91.000 PHE 223 1.000 1.958 28.061 -31.572 -99.200 -91.000 HIS 246 0.900 -8.459 30.510 -27.943 -99.200 -91.000 PHE 255 1.000 4.070 17.564 -17.386 -99.200 -91.000 PHE 266 1.000 3.890 12.881 -17.278 -99.200 -91.000 HIS 281 0.900 10.945 19.304 -12.798 -99.200 -91.000 TYR 304 0.840 27.850 27.212 7.273 -99.200 -91.000 PHE 316 1.000 21.181 28.097 9.527 -99.200 -91.000 PHE 330 1.000 34.860 34.230 18.753 -99.200 -91.000 HIS 332 0.900 25.586 31.011 20.326 -99.200 -91.000 HIS 334 0.900 21.103 32.502 19.037 -99.200 -91.000 PHE 348 1.000 32.249 37.229 21.813 -99.200 -91.000 HIS 350 0.900 34.012 36.509 33.023 -99.200 -91.000 HIS 351 0.900 36.272 34.434 28.576 -99.200 -91.000 HIS 352 0.900 39.097 42.441 30.553 -99.200 -91.000 PHE 359 1.000 23.145 40.173 8.541 -99.200 -91.000 TYR 368 0.840 24.814 31.733 11.085 -99.200 -91.000 TYR 400 0.840 40.085 28.586 8.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k5pA1 SER 8 HA 0.00 -0.08 0.27 -0.75 4.49 3.93 3k5pA1 SER 8 HB2 -0.00 0.04 0.07 -0.04 3.95 4.01 3k5pA1 SER 8 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 3k5pA1 ARG 9 H -0.11 0.14 0.16 -0.55 8.46 8.10 3k5pA1 ARG 9 HA -0.14 0.19 0.47 -0.75 4.34 4.11 3k5pA1 ARG 9 HB2 -0.37 0.08 0.08 -0.04 1.90 1.64 3k5pA1 ARG 9 HB3 -1.00 -0.02 -0.11 -0.04 1.80 0.63 3k5pA1 ARG 9 HG2 -0.41 0.04 -0.03 -0.04 1.67 1.23 3k5pA1 ARG 9 HG3 -0.29 -0.04 0.02 -0.04 1.67 1.32 3k5pA1 ARG 9 HD2 -0.43 -0.04 0.09 -0.04 3.22 2.80 3k5pA1 ARG 9 HD3 -1.06 0.01 -0.06 -0.04 3.22 2.08 3k5pA1 ASP 10 H -0.08 0.05 -0.04 -0.55 8.40 7.79 3k5pA1 ASP 10 HA -0.02 -0.05 0.60 -0.75 4.63 4.40 3k5pA1 ASP 10 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 3k5pA1 ASP 10 HB3 -0.04 0.02 0.14 -0.04 2.70 2.78 3k5pA1 ARG 11 H -0.03 0.19 -0.61 -0.55 8.46 7.46 3k5pA1 ARG 11 HA 0.02 0.10 0.64 -0.75 4.34 4.35 3k5pA1 ILE 12 H 0.01 0.42 -0.30 -0.55 8.25 7.83 3k5pA1 ILE 12 HA -0.19 0.10 0.64 -0.75 4.18 3.97 3k5pA1 ILE 12 HB 0.28 0.06 0.18 -0.04 1.89 2.37 3k5pA1 ILE 12 HG12 0.01 -0.02 0.12 -0.04 1.49 1.55 3k5pA1 ILE 12 HG13 0.21 -0.01 0.01 -0.04 1.21 1.38 3k5pA1 ILE 12 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 3k5pA1 ILE 12 HD13 -0.26 0.02 -0.10 -0.04 0.88 0.50 3k5pA1 ASN 13 H 0.82 0.22 0.22 -0.55 8.53 9.24 3k5pA1 ASN 13 HA 0.08 0.17 0.53 -0.75 4.76 4.78 3k5pA1 ASN 13 HB2 0.06 -0.03 0.34 -0.04 2.88 3.21 3k5pA1 ASN 13 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.69 3k5pA1 ASN 13 HD21 0.05 -0.08 0.04 -0.04 7.03 7.00 3k5pA1 ASN 13 HD22 -0.09 0.48 0.17 -0.04 7.74 8.25 3k5pA1 VAL 14 H -0.03 0.81 0.42 -0.55 8.24 8.89 3k5pA1 VAL 14 HA -0.10 0.16 1.01 -0.75 4.13 4.46 3k5pA1 VAL 14 HB -0.32 0.00 0.07 -0.04 2.12 1.83 3k5pA1 VAL 14 HG13 -0.83 -0.04 -0.23 -0.04 0.97 -0.17 3k5pA1 VAL 14 HG23 -0.36 0.05 -0.16 -0.04 0.95 0.43 3k5pA1 LEU 15 H -0.04 0.79 0.39 -0.55 8.37 8.95 3k5pA1 LEU 15 HA -0.03 0.22 1.11 -0.75 4.35 4.90 3k5pA1 LEU 15 HB2 -0.02 0.05 -0.03 -0.04 1.64 1.60 3k5pA1 LEU 15 HB3 -0.01 0.02 0.18 -0.04 1.64 1.79 3k5pA1 LEU 15 HG -0.02 -0.07 -0.32 -0.04 1.64 1.20 3k5pA1 LEU 15 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 3k5pA1 LEU 15 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.66 3k5pA1 LEU 16 H -0.01 0.93 0.43 -0.55 8.37 9.18 3k5pA1 LEU 16 HA -0.04 0.14 1.10 -0.75 4.35 4.79 3k5pA1 LEU 16 HB2 0.17 -0.03 0.15 -0.04 1.64 1.88 3k5pA1 LEU 16 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.56 3k5pA1 LEU 16 HG -0.10 0.06 -0.32 -0.04 1.64 1.25 3k5pA1 LEU 16 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.67 3k5pA1 LEU 16 HD23 -0.04 0.01 -0.16 -0.04 0.89 0.66 3k5pA1 LEU 17 H -0.05 0.61 0.31 -0.55 8.37 8.69 3k5pA1 LEU 17 HA -0.07 0.16 1.03 -0.75 4.35 4.71 3k5pA1 LEU 17 HB2 -0.02 -0.05 0.13 -0.04 1.64 1.66 3k5pA1 LEU 17 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 3k5pA1 LEU 17 HG -0.02 0.12 -0.17 -0.04 1.64 1.53 3k5pA1 LEU 17 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.78 3k5pA1 LEU 17 HD23 -0.04 0.05 -0.21 -0.04 0.89 0.65 3k5pA1 GLU 18 H -0.07 0.48 -0.11 -0.55 8.60 8.36 3k5pA1 GLU 18 HA -0.06 -0.00 -0.20 -0.75 4.29 3.28 3k5pA1 GLU 18 HB2 -0.02 0.12 -0.20 -0.04 2.09 1.95 3k5pA1 GLU 18 HB3 -0.02 0.01 0.06 -0.04 1.99 1.99 3k5pA1 GLU 18 HG2 -0.03 0.01 -0.22 -0.04 2.34 2.06 3k5pA1 GLU 18 HG3 -0.03 0.03 -0.32 -0.04 2.34 1.98 3k5pA1 GLY 19 H -0.16 0.56 -0.16 -0.55 8.43 8.12 3k5pA1 GLY 19 HA2 -0.17 0.02 0.22 -0.51 4.01 3.57 3k5pA1 GLY 19 HA3 -0.06 0.05 0.29 -0.51 4.01 3.79 3k5pA1 ILE 20 H 0.00 0.14 -0.27 -0.55 8.25 7.57 3k5pA1 ILE 20 HA -0.02 0.02 0.46 -0.75 4.18 3.89 3k5pA1 ILE 20 HB -0.05 -0.02 -0.03 -0.04 1.89 1.74 3k5pA1 ILE 20 HG12 -0.37 -0.04 -0.05 -0.04 1.49 0.99 3k5pA1 ILE 20 HG13 -0.13 0.13 -0.14 -0.04 1.21 1.02 3k5pA1 ILE 20 HG23 -0.42 0.01 -0.15 -0.04 0.93 0.33 3k5pA1 ILE 20 HD13 -0.59 -0.04 -0.19 -0.04 0.88 0.03 3k5pA1 SER 21 H 0.04 0.10 0.15 -0.55 8.46 8.20 3k5pA1 SER 21 HA 0.05 0.11 0.29 -0.75 4.49 4.18 3k5pA1 SER 21 HB2 0.05 0.09 0.01 -0.04 3.95 4.05 3k5pA1 SER 21 HB3 0.06 -0.02 0.15 -0.04 3.93 4.08 3k5pA1 GLN 22 H 0.03 0.19 0.16 -0.55 8.47 8.30 3k5pA1 GLN 22 HA -0.10 0.12 0.49 -0.75 4.36 4.12 3k5pA1 GLN 22 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 3k5pA1 GLN 22 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 3k5pA1 GLN 22 HG2 0.01 0.05 -0.01 -0.04 2.40 2.41 3k5pA1 GLN 22 HG3 -0.00 -0.04 -0.05 -0.04 2.39 2.25 3k5pA1 GLN 22 HE21 -0.01 0.07 -0.02 -0.04 6.97 6.97 3k5pA1 GLN 22 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 3k5pA1 THR 23 H 0.02 0.06 -0.27 -0.55 8.28 7.54 3k5pA1 THR 23 HA 0.04 0.11 0.42 -0.75 4.39 4.21 3k5pA1 THR 23 HB 0.05 0.04 0.01 -0.04 4.32 4.37 3k5pA1 THR 23 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 3k5pA1 ALA 24 H 0.03 0.38 -0.41 -0.55 8.40 7.85 3k5pA1 ALA 24 HA 0.05 0.16 0.42 -0.75 4.34 4.22 3k5pA1 ALA 24 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 3k5pA1 VAL 25 H -0.05 0.18 -0.13 -0.55 8.24 7.70 3k5pA1 VAL 25 HA 0.14 0.09 0.27 -0.75 4.13 3.88 3k5pA1 VAL 25 HB -0.10 0.05 0.11 -0.04 2.12 2.13 3k5pA1 VAL 25 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 3k5pA1 VAL 25 HG23 -0.49 0.01 -0.05 -0.04 0.95 0.38 3k5pA1 GLU 26 H 0.04 0.36 -0.34 -0.55 8.60 8.12 3k5pA1 GLU 26 HA 0.04 0.07 0.35 -0.75 4.29 4.00 3k5pA1 GLU 26 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 3k5pA1 GLU 26 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 3k5pA1 GLU 26 HG2 0.01 0.16 0.02 -0.04 2.34 2.49 3k5pA1 GLU 26 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.23 3k5pA1 TYR 27 H 0.15 0.35 -0.29 -0.55 8.29 7.95 3k5pA1 TYR 27 HA -0.03 0.01 0.35 -0.75 4.56 4.14 3k5pA1 TYR 27 HB2 -0.07 0.11 0.14 -0.04 3.06 3.20 3k5pA1 TYR 27 HB3 -0.20 0.06 0.10 -0.04 2.98 2.91 3k5pA1 TYR 27 HD2 -0.16 0.02 -0.21 -0.04 7.15 6.77 3k5pA1 TYR 27 HE2 -0.09 0.01 -0.07 -0.04 6.85 6.66 3k5pA1 PHE 28 H 0.19 0.52 -0.18 -0.55 8.34 8.32 3k5pA1 PHE 28 HA 0.18 -0.01 0.38 -0.75 4.62 4.41 3k5pA1 PHE 28 HB2 0.07 0.06 0.09 -0.04 3.15 3.33 3k5pA1 PHE 28 HB3 0.12 0.26 -0.04 -0.04 3.06 3.37 3k5pA1 PHE 28 HD2 -0.04 -0.00 -0.13 -0.04 7.28 7.07 3k5pA1 PHE 28 HE2 -0.08 -0.03 -0.16 -0.04 7.38 7.07 3k5pA1 PHE 28 HZ 0.05 -0.02 -0.15 -0.04 7.32 7.15 3k5pA1 LYS 29 H 0.19 0.44 -0.18 -0.55 8.42 8.31 3k5pA1 LYS 29 HA 0.10 0.05 0.06 -0.75 4.32 3.79 3k5pA1 LYS 29 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 3k5pA1 LYS 29 HB3 0.03 -0.06 -0.04 -0.04 1.79 1.68 3k5pA1 LYS 29 HG2 0.10 0.15 0.10 -0.04 1.46 1.77 3k5pA1 LYS 29 HG3 0.05 -0.10 -0.03 -0.04 1.46 1.33 3k5pA1 LYS 29 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 3k5pA1 LYS 29 HD3 0.05 0.02 0.05 -0.04 1.68 1.76 3k5pA1 LYS 29 HE2 0.02 0.04 0.07 -0.04 2.99 3.07 3k5pA1 LYS 29 HE3 0.03 0.01 0.03 -0.04 2.99 3.01 3k5pA1 SER 30 H -0.00 0.61 -0.10 -0.55 8.46 8.41 3k5pA1 SER 30 HA -0.04 0.01 0.39 -0.75 4.49 4.10 3k5pA1 SER 30 HB2 -0.22 0.06 -0.01 -0.04 3.95 3.75 3k5pA1 SER 30 HB3 -0.12 -0.07 0.09 -0.04 3.93 3.79 3k5pA1 SER 31 H 0.04 0.33 -0.69 -0.55 8.46 7.59 3k5pA1 SER 31 HA -0.03 0.09 0.71 -0.75 4.49 4.51 3k5pA1 SER 31 HB2 0.34 0.12 0.11 -0.04 3.95 4.47 3k5pA1 SER 31 HB3 0.26 -0.07 0.13 -0.04 3.93 4.22 3k5pA1 GLY 32 H 0.01 0.52 -0.34 -0.55 8.43 8.07 3k5pA1 GLY 32 HA2 -0.07 0.00 0.29 -0.51 4.01 3.72 3k5pA1 GLY 32 HA3 -0.17 0.07 0.58 -0.51 4.01 3.97 3k5pA1 TYR 33 H 0.25 0.45 -0.30 -0.55 8.29 8.15 3k5pA1 TYR 33 HA 0.04 0.17 0.64 -0.75 4.56 4.65 3k5pA1 TYR 33 HB2 0.38 -0.01 0.10 -0.04 3.06 3.48 3k5pA1 TYR 33 HB3 0.08 -0.01 -0.01 -0.04 2.98 3.00 3k5pA1 TYR 33 HD2 0.10 0.05 -0.05 -0.04 7.15 7.21 3k5pA1 TYR 33 HE2 0.06 0.02 -0.00 -0.04 6.85 6.89 3k5pA1 THR 34 H 0.01 0.32 -0.09 -0.55 8.28 7.97 3k5pA1 THR 34 HA 0.05 0.10 0.52 -0.75 4.39 4.31 3k5pA1 THR 34 HB 0.01 -0.03 0.07 -0.04 4.32 4.33 3k5pA1 THR 34 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 3k5pA1 ASN 35 H 0.04 0.16 -0.09 -0.55 8.53 8.09 3k5pA1 ASN 35 HA 0.01 0.08 0.64 -0.75 4.76 4.74 3k5pA1 ASN 35 HB2 0.02 0.24 0.11 -0.04 2.88 3.22 3k5pA1 ASN 35 HB3 0.04 0.21 0.10 -0.04 2.79 3.11 3k5pA1 ASN 35 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 3k5pA1 ASN 35 HD22 0.05 0.10 -0.19 -0.04 7.74 7.66 3k5pA1 VAL 36 H -0.00 0.40 0.12 -0.55 8.24 8.21 3k5pA1 VAL 36 HA -0.09 0.31 0.96 -0.75 4.13 4.55 3k5pA1 VAL 36 HB -0.02 -0.02 0.05 -0.04 2.12 2.10 3k5pA1 VAL 36 HG13 -0.08 -0.05 -0.27 -0.04 0.97 0.53 3k5pA1 VAL 36 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.51 3k5pA1 THR 37 H -0.03 0.76 0.38 -0.55 8.28 8.84 3k5pA1 THR 37 HA 0.02 0.10 0.85 -0.75 4.39 4.61 3k5pA1 THR 37 HB -0.01 -0.05 0.22 -0.04 4.32 4.44 3k5pA1 THR 37 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 3k5pA1 HIS 38 H 0.08 0.25 0.11 -0.55 8.41 8.31 3k5pA1 HIS 38 HA -0.05 0.16 0.95 -0.75 4.63 4.93 3k5pA1 HIS 38 HB2 -0.02 0.02 -0.13 -0.04 3.26 3.09 3k5pA1 HIS 38 HB3 -0.02 0.00 0.11 -0.04 3.20 3.24 3k5pA1 HIS 38 HD2 -0.08 -0.04 -0.08 -0.04 6.97 6.72 3k5pA1 HIS 38 HE1 -0.02 -0.05 -0.15 -0.04 7.75 7.48 3k5pA1 LEU 39 H -0.13 0.84 0.36 -0.55 8.37 8.89 3k5pA1 LEU 39 HA -0.15 0.27 1.01 -0.75 4.35 4.73 3k5pA1 LEU 39 HB2 -0.08 0.04 0.19 -0.04 1.64 1.75 3k5pA1 LEU 39 HB3 -0.08 -0.14 0.10 -0.04 1.64 1.48 3k5pA1 LEU 39 HG -0.05 0.03 -0.02 -0.04 1.64 1.57 3k5pA1 LEU 39 HD13 -0.03 0.02 -0.38 -0.04 0.93 0.50 3k5pA1 LEU 39 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.74 3k5pA1 PRO 40 HA -0.18 0.07 0.61 -0.51 4.44 4.43 3k5pA1 PRO 40 HB2 -0.07 0.03 0.05 -0.04 2.28 2.25 3k5pA1 PRO 40 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 3k5pA1 PRO 40 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 3k5pA1 PRO 40 HG3 -0.07 0.08 0.07 -0.04 2.03 2.07 3k5pA1 PRO 40 HD2 -0.08 0.08 0.22 -0.04 3.68 3.85 3k5pA1 PRO 40 HD3 -0.11 0.23 0.25 -0.04 3.65 3.98 3k5pA1 LYS 41 H -0.09 0.14 -0.23 -0.55 8.42 7.69 3k5pA1 LYS 41 HA -0.05 0.21 0.86 -0.75 4.32 4.59 3k5pA1 ALA 42 H -0.03 0.15 0.14 -0.55 8.40 8.11 3k5pA1 ALA 42 HA -0.03 0.06 0.72 -0.75 4.34 4.33 3k5pA1 ALA 42 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3k5pA1 LEU 43 H -0.03 0.14 0.11 -0.55 8.37 8.04 3k5pA1 LEU 43 HA -0.03 0.17 0.85 -0.75 4.35 4.59 3k5pA1 LEU 43 HB2 -0.03 0.00 -0.00 -0.04 1.64 1.57 3k5pA1 LEU 43 HB3 -0.03 -0.03 -0.06 -0.04 1.64 1.48 3k5pA1 LEU 43 HG -0.03 -0.03 -0.24 -0.04 1.64 1.29 3k5pA1 LEU 43 HD13 -0.03 0.03 -0.17 -0.04 0.93 0.73 3k5pA1 LEU 43 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 3k5pA1 ASP 44 H -0.02 0.12 0.11 -0.55 8.40 8.06 3k5pA1 ASP 44 HA -0.03 0.20 0.69 -0.75 4.63 4.74 3k5pA1 ASP 44 HB2 -0.02 -0.01 0.16 -0.04 2.71 2.80 3k5pA1 ASP 44 HB3 -0.02 0.12 0.12 -0.04 2.70 2.88 3k5pA1 LYS 45 H -0.03 0.21 0.15 -0.55 8.42 8.20 3k5pA1 LYS 45 HA -0.04 0.11 0.39 -0.75 4.32 4.03 3k5pA1 LYS 45 HB2 -0.03 0.02 0.19 -0.04 1.87 2.01 3k5pA1 LYS 45 HB3 -0.02 0.01 0.09 -0.04 1.79 1.82 3k5pA1 LYS 45 HG2 -0.03 0.05 -0.05 -0.04 1.46 1.39 3k5pA1 LYS 45 HG3 -0.04 0.01 0.06 -0.04 1.46 1.45 3k5pA1 LYS 45 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 3k5pA1 LYS 45 HD3 -0.02 0.01 0.03 -0.04 1.68 1.65 3k5pA1 LYS 45 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3k5pA1 LYS 45 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 3k5pA1 ALA 46 H -0.02 0.05 -0.21 -0.55 8.40 7.67 3k5pA1 ALA 46 HA -0.02 0.15 0.34 -0.75 4.34 4.05 3k5pA1 ALA 46 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3k5pA1 ASP 47 H -0.02 0.02 -0.11 -0.55 8.40 7.74 3k5pA1 ASP 47 HA -0.02 0.13 0.54 -0.75 4.63 4.52 3k5pA1 ASP 47 HB2 -0.02 -0.11 0.12 -0.04 2.71 2.65 3k5pA1 ASP 47 HB3 -0.02 0.05 -0.03 -0.04 2.70 2.66 3k5pA1 LEU 48 H -0.03 0.61 -0.28 -0.55 8.37 8.12 3k5pA1 LEU 48 HA -0.03 0.00 0.35 -0.75 4.35 3.92 3k5pA1 LEU 48 HB2 -0.04 -0.04 -0.11 -0.04 1.64 1.40 3k5pA1 LEU 48 HB3 -0.05 0.09 0.05 -0.04 1.64 1.69 3k5pA1 LEU 48 HG -0.07 0.06 -0.24 -0.04 1.64 1.36 3k5pA1 LEU 48 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 3k5pA1 LEU 48 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.67 3k5pA1 ILE 49 H -0.04 0.58 -0.04 -0.55 8.25 8.20 3k5pA1 ILE 49 HA -0.04 0.06 0.37 -0.75 4.18 3.82 3k5pA1 ILE 49 HB -0.03 0.02 0.17 -0.04 1.89 2.01 3k5pA1 ILE 49 HG12 -0.04 0.06 0.03 -0.04 1.49 1.50 3k5pA1 ILE 49 HG13 -0.04 -0.01 0.07 -0.04 1.21 1.18 3k5pA1 ILE 49 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 3k5pA1 ILE 49 HD13 -0.03 -0.04 -0.08 -0.04 0.88 0.69 3k5pA1 LYS 50 H -0.02 0.35 -0.23 -0.55 8.42 7.96 3k5pA1 LYS 50 HA -0.02 0.07 0.46 -0.75 4.32 4.08 3k5pA1 ALA 51 H -0.02 0.66 -0.00 -0.55 8.40 8.49 3k5pA1 ALA 51 HA -0.02 0.04 0.33 -0.75 4.34 3.93 3k5pA1 ALA 51 HB3 -0.02 -0.03 0.06 -0.04 1.41 1.37 3k5pA1 ILE 52 H -0.03 0.69 -0.15 -0.55 8.25 8.22 3k5pA1 ILE 52 HA -0.02 0.00 0.43 -0.75 4.18 3.84 3k5pA1 ILE 52 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 3k5pA1 ILE 52 HG12 0.01 0.06 -0.02 -0.04 1.49 1.50 3k5pA1 ILE 52 HG13 -0.00 -0.07 -0.05 -0.04 1.21 1.05 3k5pA1 ILE 52 HG23 -0.03 0.03 -0.26 -0.04 0.93 0.63 3k5pA1 ILE 52 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.64 3k5pA1 SER 53 H -0.02 0.29 -0.41 -0.55 8.46 7.77 3k5pA1 SER 53 HA -0.02 0.26 0.46 -0.75 4.49 4.44 3k5pA1 SER 53 HB2 -0.02 0.04 0.22 -0.04 3.95 4.16 3k5pA1 SER 53 HB3 -0.02 0.27 0.21 -0.04 3.93 4.35 3k5pA1 SER 54 H -0.04 0.14 -0.40 -0.55 8.46 7.61 3k5pA1 SER 54 HA -0.10 0.21 0.92 -0.75 4.49 4.77 3k5pA1 SER 54 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 3k5pA1 SER 54 HB3 -0.04 -0.03 -0.06 -0.04 3.93 3.76 3k5pA1 ALA 55 H -0.06 0.28 -0.19 -0.55 8.40 7.89 3k5pA1 ALA 55 HA -0.07 0.00 0.49 -0.75 4.34 4.01 3k5pA1 ALA 55 HB3 -0.01 0.02 0.00 -0.04 1.41 1.37 3k5pA1 HIS 56 H 0.04 0.43 0.37 -0.55 8.41 8.70 3k5pA1 HIS 56 HA 0.05 0.35 0.74 -0.75 4.63 5.01 3k5pA1 HIS 56 HB2 0.05 -0.02 0.13 -0.04 3.26 3.38 3k5pA1 HIS 56 HB3 0.06 -0.01 0.06 -0.04 3.20 3.27 3k5pA1 HIS 56 HD2 0.04 0.20 0.10 -0.04 6.97 7.27 3k5pA1 HIS 56 HE1 0.03 0.09 0.15 -0.04 7.75 7.97 3k5pA1 ILE 57 H 0.08 0.50 0.31 -0.55 8.25 8.60 3k5pA1 ILE 57 HA 0.11 0.29 1.02 -0.75 4.18 4.83 3k5pA1 ILE 57 HB -0.03 -0.05 0.05 -0.04 1.89 1.82 3k5pA1 ILE 57 HG12 0.13 0.05 -0.09 -0.04 1.49 1.54 3k5pA1 ILE 57 HG13 0.12 -0.02 -0.47 -0.04 1.21 0.80 3k5pA1 ILE 57 HG23 0.16 -0.02 -0.24 -0.04 0.93 0.79 3k5pA1 ILE 57 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 3k5pA1 ILE 58 H 0.10 0.55 0.30 -0.55 8.25 8.64 3k5pA1 ILE 58 HA 0.04 0.35 1.10 -0.75 4.18 4.92 3k5pA1 ILE 58 HB 0.04 0.04 -0.06 -0.04 1.89 1.88 3k5pA1 ILE 58 HG12 0.04 -0.07 -0.22 -0.04 1.49 1.20 3k5pA1 ILE 58 HG13 0.02 0.14 0.08 -0.04 1.21 1.41 3k5pA1 ILE 58 HG23 0.09 0.00 -0.04 -0.04 0.93 0.95 3k5pA1 ILE 58 HD13 -0.00 -0.03 -0.12 -0.04 0.88 0.69 3k5pA1 GLY 59 H 0.05 0.72 0.42 -0.55 8.43 9.07 3k5pA1 GLY 59 HA2 0.36 0.26 1.04 -0.51 4.01 5.16 3k5pA1 GLY 59 HA3 0.09 -0.04 0.40 -0.51 4.01 3.95 3k5pA1 ILE 60 H 0.26 0.66 0.37 -0.55 8.25 8.99 3k5pA1 ILE 60 HA 0.02 0.09 0.89 -0.75 4.18 4.43 3k5pA1 ILE 60 HB 0.03 -0.14 0.05 -0.04 1.89 1.79 3k5pA1 ILE 60 HG12 0.11 0.12 0.01 -0.04 1.49 1.68 3k5pA1 ILE 60 HG13 0.08 0.05 -0.28 -0.04 1.21 1.01 3k5pA1 ILE 60 HG23 0.03 0.01 -0.28 -0.04 0.93 0.65 3k5pA1 ILE 60 HD13 0.03 0.03 -0.17 -0.04 0.88 0.72 3k5pA1 ARG 61 H 0.02 -0.01 -0.02 -0.55 8.46 7.89 3k5pA1 ARG 61 HA 0.08 0.24 0.70 -0.75 4.34 4.60 3k5pA1 ARG 61 HB2 0.01 -0.07 0.13 -0.04 1.90 1.92 3k5pA1 ARG 61 HB3 0.03 -0.02 0.20 -0.04 1.80 1.97 3k5pA1 ARG 61 HG2 0.09 0.16 0.02 -0.04 1.67 1.90 3k5pA1 ARG 61 HG3 0.01 -0.00 -0.35 -0.04 1.67 1.28 3k5pA1 ARG 61 HD2 0.01 -0.06 -0.18 -0.04 3.22 2.95 3k5pA1 ARG 61 HD3 -0.00 0.31 -0.07 -0.04 3.22 3.41 3k5pA1 SER 62 H 0.00 0.17 0.12 -0.55 8.46 8.20 3k5pA1 SER 62 HA -0.00 0.18 0.27 -0.75 4.49 4.18 3k5pA1 SER 62 HB2 -0.03 0.04 0.05 -0.04 3.95 3.98 3k5pA1 SER 62 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 3k5pA1 ARG 63 H -0.01 -0.07 -0.14 -0.55 8.46 7.69 3k5pA1 ARG 63 HA -0.02 0.28 0.66 -0.75 4.34 4.51 3k5pA1 THR 64 H -0.01 -0.08 -0.10 -0.55 8.28 7.54 3k5pA1 THR 64 HA -0.03 0.07 0.48 -0.75 4.39 4.15 3k5pA1 THR 64 HB -0.01 0.01 0.00 -0.04 4.32 4.28 3k5pA1 THR 64 HG23 -0.04 0.04 -0.20 -0.04 1.22 0.98 3k5pA1 GLN 65 H -0.04 0.12 0.17 -0.55 8.47 8.17 3k5pA1 GLN 65 HA -0.03 0.35 0.80 -0.75 4.36 4.72 3k5pA1 GLN 65 HB2 -0.05 -0.09 0.18 -0.04 2.15 2.15 3k5pA1 GLN 65 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 3k5pA1 GLN 65 HG2 -0.02 0.07 -0.06 -0.04 2.40 2.34 3k5pA1 GLN 65 HG3 -0.03 0.14 -0.04 -0.04 2.39 2.43 3k5pA1 GLN 65 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.90 3k5pA1 GLN 65 HE22 -0.02 0.09 0.04 -0.04 7.69 7.77 3k5pA1 LEU 66 H -0.05 0.67 0.23 -0.55 8.37 8.67 3k5pA1 LEU 66 HA -0.28 0.13 0.93 -0.75 4.35 4.39 3k5pA1 LEU 66 HB2 -0.03 -0.06 0.11 -0.04 1.64 1.62 3k5pA1 LEU 66 HB3 -0.49 0.06 -0.06 -0.04 1.64 1.11 3k5pA1 LEU 66 HG -0.05 0.01 -0.32 -0.04 1.64 1.24 3k5pA1 LEU 66 HD13 0.07 0.01 -0.17 -0.04 0.93 0.81 3k5pA1 LEU 66 HD23 -0.16 0.03 -0.23 -0.04 0.89 0.49 3k5pA1 THR 67 H -0.28 0.17 0.14 -0.55 8.28 7.76 3k5pA1 THR 67 HA -0.03 0.18 0.81 -0.75 4.39 4.59 3k5pA1 THR 67 HB -0.03 -0.01 0.13 -0.04 4.32 4.37 3k5pA1 THR 67 HG23 -0.05 0.05 -0.17 -0.04 1.22 1.01 3k5pA1 GLU 68 H 0.06 0.17 0.15 -0.55 8.60 8.43 3k5pA1 GLU 68 HA 0.28 0.17 0.43 -0.75 4.29 4.41 3k5pA1 GLU 68 HB2 0.10 0.02 0.13 -0.04 2.09 2.29 3k5pA1 GLU 68 HB3 0.05 -0.07 0.13 -0.04 1.99 2.06 3k5pA1 GLU 68 HG2 0.05 0.03 -0.03 -0.04 2.34 2.34 3k5pA1 GLU 68 HG3 0.05 0.02 -0.30 -0.04 2.34 2.06 3k5pA1 GLU 69 H -0.01 0.04 -0.17 -0.55 8.60 7.91 3k5pA1 GLU 69 HA 0.00 0.15 0.39 -0.75 4.29 4.07 3k5pA1 GLU 69 HB2 -0.01 0.02 0.06 -0.04 2.09 2.11 3k5pA1 GLU 69 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.84 3k5pA1 GLU 69 HG2 -0.03 0.04 -0.25 -0.04 2.34 2.05 3k5pA1 GLU 69 HG3 -0.01 0.06 0.01 -0.04 2.34 2.36 3k5pA1 ILE 70 H -0.15 0.01 -0.30 -0.55 8.25 7.26 3k5pA1 ILE 70 HA -0.10 0.09 0.45 -0.75 4.18 3.87 3k5pA1 ILE 70 HB -0.48 0.05 0.12 -0.04 1.89 1.54 3k5pA1 ILE 70 HG12 -0.17 -0.21 0.10 -0.04 1.49 1.18 3k5pA1 ILE 70 HG13 -0.17 0.20 0.14 -0.04 1.21 1.34 3k5pA1 ILE 70 HG23 -0.19 0.02 -0.17 -0.04 0.93 0.56 3k5pA1 ILE 70 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 3k5pA1 PHE 71 H -0.32 0.38 -0.06 -0.55 8.34 7.78 3k5pA1 PHE 71 HA -0.01 0.08 0.37 -0.75 4.62 4.31 3k5pA1 PHE 71 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 3k5pA1 PHE 71 HB3 -0.01 0.15 -0.04 -0.04 3.06 3.12 3k5pA1 PHE 71 HD2 -0.01 -0.01 -0.23 -0.04 7.28 6.98 3k5pA1 PHE 71 HE2 -0.02 -0.01 -0.20 -0.04 7.38 7.11 3k5pA1 PHE 71 HZ -0.02 -0.06 -0.17 -0.04 7.32 7.02 3k5pA1 ALA 72 H 0.09 0.52 -0.26 -0.55 8.40 8.21 3k5pA1 ALA 72 HA 0.06 0.08 0.35 -0.75 4.34 4.08 3k5pA1 ALA 72 HB3 0.03 -0.00 0.04 -0.04 1.41 1.44 3k5pA1 ALA 73 H 0.02 0.33 -0.49 -0.55 8.40 7.71 3k5pA1 ALA 73 HA 0.01 0.07 0.71 -0.75 4.34 4.38 3k5pA1 ALA 73 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 3k5pA1 ALA 74 H 0.06 0.43 -0.35 -0.55 8.40 7.99 3k5pA1 ALA 74 HA 0.01 0.14 0.49 -0.75 4.34 4.23 3k5pA1 ALA 74 HB3 0.10 -0.03 0.05 -0.04 1.41 1.49 3k5pA1 ASN 75 H 0.00 0.40 0.14 -0.55 8.53 8.52 3k5pA1 ASN 75 HA 0.02 0.04 0.21 -0.75 4.76 4.28 3k5pA1 ASN 75 HB2 -0.01 0.11 0.15 -0.04 2.88 3.08 3k5pA1 ASN 75 HB3 0.01 -0.07 0.09 -0.04 2.79 2.78 3k5pA1 ASN 75 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 3k5pA1 ASN 75 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3k5pA1 ARG 76 H -0.03 0.09 -0.35 -0.55 8.46 7.62 3k5pA1 ARG 76 HA 0.02 0.18 0.77 -0.75 4.34 4.55 3k5pA1 ARG 76 HB2 -0.26 0.07 -0.27 -0.04 1.90 1.40 3k5pA1 ARG 76 HB3 -0.35 -0.08 -0.02 -0.04 1.80 1.30 3k5pA1 ARG 76 HG2 0.00 -0.01 -0.06 -0.04 1.67 1.56 3k5pA1 ARG 76 HG3 -0.04 -0.07 -0.24 -0.04 1.67 1.28 3k5pA1 ARG 76 HD2 -0.14 -0.02 0.07 -0.04 3.22 3.09 3k5pA1 ARG 76 HD3 -0.24 0.01 0.00 -0.04 3.22 2.96 3k5pA1 LEU 77 H 0.03 0.16 -0.14 -0.55 8.37 7.87 3k5pA1 LEU 77 HA 0.06 0.05 0.28 -0.75 4.35 3.98 3k5pA1 LEU 77 HB2 0.07 -0.03 0.03 -0.04 1.64 1.67 3k5pA1 LEU 77 HB3 0.10 0.05 0.03 -0.04 1.64 1.77 3k5pA1 LEU 77 HG 0.09 -0.02 -0.26 -0.04 1.64 1.41 3k5pA1 LEU 77 HD13 0.08 -0.01 -0.35 -0.04 0.93 0.60 3k5pA1 LEU 77 HD23 0.26 -0.05 -0.18 -0.04 0.89 0.88 3k5pA1 ILE 78 H 0.12 0.67 0.45 -0.55 8.25 8.95 3k5pA1 ILE 78 HA 0.07 0.29 1.02 -0.75 4.18 4.80 3k5pA1 ILE 78 HB 0.22 -0.03 0.11 -0.04 1.89 2.15 3k5pA1 ILE 78 HG12 0.18 0.12 0.09 -0.04 1.49 1.84 3k5pA1 ILE 78 HG13 0.27 -0.07 -0.22 -0.04 1.21 1.14 3k5pA1 ILE 78 HG23 0.13 0.05 0.01 -0.04 0.93 1.08 3k5pA1 ILE 78 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 3k5pA1 ALA 79 H 0.09 0.27 0.26 -0.55 8.40 8.48 3k5pA1 ALA 79 HA -0.10 0.26 0.74 -0.75 4.34 4.49 3k5pA1 ALA 79 HB3 0.15 0.00 -0.11 -0.04 1.41 1.40 3k5pA1 VAL 80 H -0.03 0.63 0.28 -0.55 8.24 8.57 3k5pA1 VAL 80 HA 0.12 0.24 1.02 -0.75 4.13 4.75 3k5pA1 VAL 80 HB 0.02 -0.03 0.06 -0.04 2.12 2.12 3k5pA1 VAL 80 HG13 0.10 -0.04 -0.29 -0.04 0.97 0.70 3k5pA1 VAL 80 HG23 0.19 0.01 -0.21 -0.04 0.95 0.90 3k5pA1 GLY 81 H 0.19 0.84 0.40 -0.55 8.43 9.31 3k5pA1 GLY 81 HA2 0.04 0.21 0.99 -0.51 4.01 4.74 3k5pA1 GLY 81 HA3 0.13 -0.03 0.35 -0.51 4.01 3.95 3k5pA1 CYS 82 H -0.02 0.83 0.24 -0.55 8.50 9.00 3k5pA1 CYS 82 HA 0.11 0.09 0.77 -0.75 4.58 4.80 3k5pA1 CYS 82 HB2 -0.03 0.05 0.14 -0.04 2.97 3.09 3k5pA1 CYS 82 HB3 0.00 0.04 -0.00 -0.04 2.97 2.98 3k5pA1 PHE 83 H 0.37 0.76 0.15 -0.55 8.34 9.07 3k5pA1 PHE 83 HA -0.00 0.06 0.60 -0.75 4.62 4.52 3k5pA1 PHE 83 HB2 0.02 0.16 0.14 -0.04 3.15 3.43 3k5pA1 PHE 83 HB3 0.01 -0.11 0.08 -0.04 3.06 3.01 3k5pA1 PHE 83 HD2 0.02 0.03 -0.12 -0.04 7.28 7.16 3k5pA1 PHE 83 HE2 0.03 0.09 0.02 -0.04 7.38 7.47 3k5pA1 PHE 83 HZ 0.11 0.05 -0.16 -0.04 7.32 7.28 3k5pA1 SER 84 H -0.03 0.72 0.01 -0.55 8.46 8.62 3k5pA1 SER 84 HA 0.01 0.01 0.48 -0.75 4.49 4.23 3k5pA1 SER 84 HB2 -0.01 -0.16 -0.00 -0.04 3.95 3.74 3k5pA1 SER 84 HB3 0.03 0.10 -0.21 -0.04 3.93 3.81 3k5pA1 VAL 85 H -0.02 0.08 0.12 -0.55 8.24 7.87 3k5pA1 VAL 85 HA -0.06 0.09 0.58 -0.75 4.13 3.98 3k5pA1 VAL 85 HB -0.01 -0.05 0.15 -0.04 2.12 2.16 3k5pA1 VAL 85 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.85 3k5pA1 VAL 85 HG23 -0.02 0.02 0.06 -0.04 0.95 0.97 3k5pA1 GLY 86 H -0.03 0.00 0.03 -0.55 8.43 7.88 3k5pA1 GLY 86 HA2 -0.02 0.10 0.42 -0.51 4.01 3.99 3k5pA1 GLY 86 HA3 -0.03 0.00 0.29 -0.51 4.01 3.76 3k5pA1 THR 87 H -0.02 0.12 0.12 -0.55 8.28 7.96 3k5pA1 THR 87 HA -0.01 0.21 0.70 -0.75 4.39 4.54 3k5pA1 THR 87 HB -0.02 0.01 0.14 -0.04 4.32 4.41 3k5pA1 THR 87 HG23 -0.04 0.04 -0.23 -0.04 1.22 0.94 3k5pA1 ASN 88 H -0.01 0.08 0.01 -0.55 8.53 8.06 3k5pA1 ASN 88 HA -0.00 0.17 0.40 -0.75 4.76 4.57 3k5pA1 ASN 88 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 3k5pA1 ASN 88 HB3 0.00 0.08 0.11 -0.04 2.79 2.94 3k5pA1 ASN 88 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 3k5pA1 ASN 88 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 3k5pA1 GLN 89 H -0.00 0.00 -0.44 -0.55 8.47 7.49 3k5pA1 GLN 89 HA -0.01 0.15 0.61 -0.75 4.36 4.36 3k5pA1 GLN 89 HB2 -0.01 0.12 -0.06 -0.04 2.15 2.16 3k5pA1 GLN 89 HB3 -0.01 -0.02 -0.06 -0.04 2.02 1.90 3k5pA1 GLN 89 HG2 0.01 -0.02 -0.26 -0.04 2.40 2.08 3k5pA1 GLN 89 HG3 0.00 0.15 -0.09 -0.04 2.39 2.41 3k5pA1 GLN 89 HE21 0.01 0.01 -0.21 -0.04 6.97 6.74 3k5pA1 GLN 89 HE22 0.03 0.28 -0.17 -0.04 7.69 7.79 3k5pA1 VAL 90 H 0.01 0.36 -0.26 -0.55 8.24 7.81 3k5pA1 VAL 90 HA 0.04 0.14 0.89 -0.75 4.13 4.44 3k5pA1 VAL 90 HB 0.04 0.03 -0.00 -0.04 2.12 2.15 3k5pA1 VAL 90 HG13 0.18 -0.00 -0.26 -0.04 0.97 0.85 3k5pA1 VAL 90 HG23 0.04 -0.02 -0.20 -0.04 0.95 0.73 3k5pA1 GLU 91 H 0.10 0.82 0.26 -0.55 8.60 9.24 3k5pA1 GLU 91 HA 0.05 0.09 0.73 -0.75 4.29 4.41 3k5pA1 GLU 91 HB2 0.18 0.01 0.26 -0.04 2.09 2.50 3k5pA1 GLU 91 HB3 0.09 -0.11 0.13 -0.04 1.99 2.05 3k5pA1 GLU 91 HG2 0.03 0.08 0.02 -0.04 2.34 2.43 3k5pA1 GLU 91 HG3 0.02 0.12 0.03 -0.04 2.34 2.47 3k5pA1 LEU 92 H 0.03 0.27 0.16 -0.55 8.37 8.28 3k5pA1 LEU 92 HA -0.00 0.11 0.12 -0.75 4.35 3.82 3k5pA1 LEU 92 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 3k5pA1 LEU 92 HB3 -0.03 0.04 -0.01 -0.04 1.64 1.61 3k5pA1 LEU 92 HG 0.00 0.21 0.08 -0.04 1.64 1.90 3k5pA1 LEU 92 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.83 3k5pA1 LEU 92 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.71 3k5pA1 LYS 93 H 0.00 0.05 -0.05 -0.55 8.42 7.87 3k5pA1 LYS 93 HA -0.03 0.15 0.47 -0.75 4.32 4.17 3k5pA1 LYS 93 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 3k5pA1 LYS 93 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 3k5pA1 LYS 93 HG2 -0.01 0.04 -0.10 -0.04 1.46 1.34 3k5pA1 LYS 93 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 3k5pA1 LYS 93 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 3k5pA1 LYS 93 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 3k5pA1 LYS 93 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3k5pA1 LYS 93 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3k5pA1 ALA 94 H 0.03 -0.00 -0.26 -0.55 8.40 7.62 3k5pA1 ALA 94 HA 0.01 0.09 0.40 -0.75 4.34 4.09 3k5pA1 ALA 94 HB3 0.15 0.02 0.04 -0.04 1.41 1.58 3k5pA1 ALA 95 H -0.09 0.37 -0.26 -0.55 8.40 7.88 3k5pA1 ALA 95 HA -0.85 0.07 0.34 -0.75 4.34 3.15 3k5pA1 ALA 95 HB3 -0.36 0.04 -0.02 -0.04 1.41 1.03 3k5pA1 ARG 96 H -0.08 0.41 -0.09 -0.55 8.46 8.15 3k5pA1 ARG 96 HA 0.15 0.06 0.31 -0.75 4.34 4.11 3k5pA1 ARG 96 HB2 0.02 0.23 0.21 -0.04 1.90 2.33 3k5pA1 ARG 96 HB3 -0.04 -0.05 0.23 -0.04 1.80 1.90 3k5pA1 ARG 96 HG2 -0.09 -0.04 -0.24 -0.04 1.67 1.25 3k5pA1 ARG 96 HG3 -0.19 -0.02 -0.01 -0.04 1.67 1.41 3k5pA1 ARG 96 HD2 -0.20 -0.18 -0.01 -0.04 3.22 2.79 3k5pA1 ARG 96 HD3 -0.11 0.44 0.07 -0.04 3.22 3.59 3k5pA1 LYS 97 H -0.05 0.56 -0.15 -0.55 8.42 8.23 3k5pA1 LYS 97 HA -0.04 0.02 0.35 -0.75 4.32 3.90 3k5pA1 LYS 97 HB2 -0.03 0.04 0.08 -0.04 1.87 1.93 3k5pA1 LYS 97 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.79 3k5pA1 LYS 97 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 3k5pA1 LYS 97 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.42 3k5pA1 LYS 97 HD2 -0.01 -0.11 -0.07 -0.04 1.69 1.45 3k5pA1 LYS 97 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.54 3k5pA1 LYS 97 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 3k5pA1 LYS 97 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 3k5pA1 ARG 98 H -0.10 0.30 -0.57 -0.55 8.46 7.54 3k5pA1 ARG 98 HA -0.03 0.13 0.69 -0.75 4.34 4.37 3k5pA1 ARG 98 HB2 -0.23 0.05 0.05 -0.04 1.90 1.73 3k5pA1 ARG 98 HB3 -0.09 0.07 0.08 -0.04 1.80 1.82 3k5pA1 ARG 98 HG2 -0.02 0.02 -0.06 -0.04 1.67 1.57 3k5pA1 ARG 98 HG3 -0.05 -0.01 -0.09 -0.04 1.67 1.47 3k5pA1 ARG 98 HD2 -0.05 -0.12 -0.13 -0.04 3.22 2.89 3k5pA1 ARG 98 HD3 0.02 0.14 -0.12 -0.04 3.22 3.22 3k5pA1 GLY 99 H 0.02 0.52 -0.31 -0.55 8.43 8.11 3k5pA1 GLY 99 HA2 0.28 -0.05 0.27 -0.51 4.01 4.00 3k5pA1 GLY 99 HA3 0.06 0.00 0.37 -0.51 4.01 3.94 3k5pA1 ILE 100 H -0.13 0.47 -0.20 -0.55 8.25 7.84 3k5pA1 ILE 100 HA -0.32 0.45 0.82 -0.75 4.18 4.38 3k5pA1 ILE 100 HB -0.41 -0.19 -0.07 -0.04 1.89 1.18 3k5pA1 ILE 100 HG12 -0.11 0.21 -0.32 -0.04 1.49 1.24 3k5pA1 ILE 100 HG13 -0.17 0.10 -0.55 -0.04 1.21 0.55 3k5pA1 ILE 100 HG23 -0.18 -0.02 -0.52 -0.04 0.93 0.17 3k5pA1 ILE 100 HD13 -0.24 -0.05 -0.15 -0.04 0.88 0.39 3k5pA1 PRO 101 HA -0.71 -0.03 0.48 -0.51 4.44 3.67 3k5pA1 PRO 101 HB2 -1.30 -0.06 -0.12 -0.04 2.28 0.76 3k5pA1 PRO 101 HB3 -1.35 0.01 -0.00 -0.04 2.02 0.63 3k5pA1 PRO 101 HG2 -1.22 -0.02 0.06 -0.04 2.03 0.80 3k5pA1 PRO 101 HG3 -1.70 0.08 -0.01 -0.04 2.03 0.36 3k5pA1 PRO 101 HD2 -0.58 0.61 0.39 -0.04 3.68 4.06 3k5pA1 PRO 101 HD3 -1.06 0.23 -0.02 -0.04 3.65 2.77 3k5pA1 VAL 102 H -0.47 0.05 0.15 -0.55 8.24 7.42 3k5pA1 VAL 102 HA -0.18 0.31 0.92 -0.75 4.13 4.42 3k5pA1 VAL 102 HB -0.16 -0.12 0.09 -0.04 2.12 1.89 3k5pA1 VAL 102 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 3k5pA1 VAL 102 HG23 -0.09 0.04 -0.20 -0.04 0.95 0.66 3k5pA1 PHE 103 H 0.04 0.75 0.35 -0.55 8.34 8.93 3k5pA1 PHE 103 HA -0.13 0.12 1.02 -0.75 4.62 4.87 3k5pA1 PHE 103 HB2 -0.17 -0.00 0.13 -0.04 3.15 3.07 3k5pA1 PHE 103 HB3 -0.16 0.06 0.01 -0.04 3.06 2.92 3k5pA1 PHE 103 HD2 -0.14 0.05 -0.24 -0.04 7.28 6.91 3k5pA1 PHE 103 HE2 -0.31 0.05 -0.23 -0.04 7.38 6.85 3k5pA1 PHE 103 HZ -0.25 0.22 0.02 -0.04 7.32 7.26 3k5pA1 ASN 104 H -0.02 0.22 0.21 -0.55 8.53 8.39 3k5pA1 ASN 104 HA -0.10 0.41 1.06 -0.75 4.76 5.37 3k5pA1 ASN 104 HB2 -0.08 0.21 0.23 -0.04 2.88 3.21 3k5pA1 ASN 104 HB3 -0.07 -0.06 -0.06 -0.04 2.79 2.56 3k5pA1 ASN 104 HD21 -0.12 -0.12 0.01 -0.04 7.03 6.75 3k5pA1 ASN 104 HD22 -0.08 0.55 0.11 -0.04 7.74 8.28 3k5pA1 ALA 105 H -0.10 0.48 0.16 -0.55 8.40 8.39 3k5pA1 ALA 105 HA -0.12 0.19 0.84 -0.75 4.34 4.49 3k5pA1 ALA 105 HB3 -0.10 -0.02 0.05 -0.04 1.41 1.31 3k5pA1 PRO 106 HA -0.24 0.10 0.34 -0.51 4.44 4.13 3k5pA1 PRO 106 HB2 -0.91 -0.01 0.02 -0.04 2.28 1.33 3k5pA1 PRO 106 HB3 -0.36 0.09 0.09 -0.04 2.02 1.80 3k5pA1 PRO 106 HG2 -1.05 -0.04 0.06 -0.04 2.03 0.96 3k5pA1 PRO 106 HG3 -0.40 0.14 0.05 -0.04 2.03 1.78 3k5pA1 PRO 106 HD2 -0.16 0.13 0.16 -0.04 3.68 3.77 3k5pA1 PRO 106 HD3 -0.17 0.22 -0.22 -0.04 3.65 3.44 3k5pA1 PHE 107 H -0.16 0.13 -0.18 -0.55 8.34 7.58 3k5pA1 PHE 107 HA -0.03 0.23 0.95 -0.75 4.62 5.01 3k5pA1 PHE 107 HB2 -0.04 0.06 -0.01 -0.04 3.15 3.12 3k5pA1 PHE 107 HB3 -0.04 -0.02 0.08 -0.04 3.06 3.04 3k5pA1 PHE 107 HD2 -0.04 -0.01 -0.03 -0.04 7.28 7.16 3k5pA1 PHE 107 HE2 -0.03 0.02 -0.02 -0.04 7.38 7.31 3k5pA1 PHE 107 HZ -0.02 0.05 -0.02 -0.04 7.32 7.29 3k5pA1 SER 108 H 0.01 0.20 -0.17 -0.55 8.46 7.95 3k5pA1 SER 108 HA 0.03 0.09 0.29 -0.75 4.49 4.15 3k5pA1 SER 108 HB2 -0.01 0.10 0.03 -0.04 3.95 4.02 3k5pA1 SER 108 HB3 0.00 0.04 -0.05 -0.04 3.93 3.89 3k5pA1 ASN 109 H 0.01 0.20 -0.33 -0.55 8.53 7.87 3k5pA1 ASN 109 HA 0.01 0.08 0.50 -0.75 4.76 4.60 3k5pA1 ASN 109 HB2 0.02 -0.05 0.12 -0.04 2.88 2.93 3k5pA1 ASN 109 HB3 0.00 0.04 0.07 -0.04 2.79 2.87 3k5pA1 ASN 109 HD21 0.02 0.05 -0.06 -0.04 7.03 7.00 3k5pA1 ASN 109 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.62 3k5pA1 THR 110 H 0.04 0.52 -0.41 -0.55 8.28 7.88 3k5pA1 THR 110 HA 0.01 0.00 0.16 -0.75 4.39 3.81 3k5pA1 THR 110 HB 0.01 0.03 0.11 -0.04 4.32 4.42 3k5pA1 THR 110 HG23 -0.04 -0.02 -0.22 -0.04 1.22 0.90 3k5pA1 ARG 111 H -0.00 0.22 -0.10 -0.55 8.46 8.03 3k5pA1 ARG 111 HA -0.02 0.09 0.34 -0.75 4.34 3.99 3k5pA1 ARG 111 HB2 -0.02 0.06 0.07 -0.04 1.90 1.98 3k5pA1 ARG 111 HB3 -0.00 0.00 0.06 -0.04 1.80 1.81 3k5pA1 ARG 111 HG2 -0.01 0.05 -0.04 -0.04 1.67 1.63 3k5pA1 ARG 111 HG3 -0.01 -0.04 -0.16 -0.04 1.67 1.42 3k5pA1 ARG 111 HD2 -0.02 -0.05 0.05 -0.04 3.22 3.16 3k5pA1 ARG 111 HD3 -0.02 0.06 -0.00 -0.04 3.22 3.21 3k5pA1 SER 112 H 0.00 0.17 -0.28 -0.55 8.46 7.81 3k5pA1 SER 112 HA 0.00 0.00 0.33 -0.75 4.49 4.07 3k5pA1 SER 112 HB2 0.01 0.00 0.19 -0.04 3.95 4.11 3k5pA1 SER 112 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 3k5pA1 VAL 113 H 0.01 0.44 -0.11 -0.55 8.24 8.03 3k5pA1 VAL 113 HA 0.02 0.09 0.52 -0.75 4.13 4.01 3k5pA1 VAL 113 HB 0.02 0.04 0.04 -0.04 2.12 2.18 3k5pA1 VAL 113 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.91 3k5pA1 VAL 113 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 3k5pA1 ALA 114 H -0.02 0.45 -0.12 -0.55 8.40 8.16 3k5pA1 ALA 114 HA -0.04 0.02 0.30 -0.75 4.34 3.86 3k5pA1 ALA 114 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.29 3k5pA1 GLU 115 H -0.01 0.55 -0.09 -0.55 8.60 8.51 3k5pA1 GLU 115 HA -0.01 0.04 0.42 -0.75 4.29 3.99 3k5pA1 GLU 115 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 3k5pA1 GLU 115 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 3k5pA1 GLU 115 HG2 -0.01 0.00 0.02 -0.04 2.34 2.31 3k5pA1 GLU 115 HG3 -0.01 0.09 0.06 -0.04 2.34 2.44 3k5pA1 LEU 116 H 0.00 0.43 -0.20 -0.55 8.37 8.05 3k5pA1 LEU 116 HA 0.00 0.01 0.38 -0.75 4.35 3.99 3k5pA1 LEU 116 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 3k5pA1 LEU 116 HB3 0.01 0.11 0.18 -0.04 1.64 1.90 3k5pA1 LEU 116 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 3k5pA1 LEU 116 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3k5pA1 LEU 116 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3k5pA1 VAL 117 H 0.02 0.54 -0.18 -0.55 8.24 8.07 3k5pA1 VAL 117 HA 0.02 -0.03 0.25 -0.75 4.13 3.61 3k5pA1 VAL 117 HB 0.04 0.15 0.12 -0.04 2.12 2.39 3k5pA1 VAL 117 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 3k5pA1 VAL 117 HG23 0.20 0.02 -0.04 -0.04 0.95 1.09 3k5pA1 ILE 118 H 0.00 0.44 -0.22 -0.55 8.25 7.92 3k5pA1 ILE 118 HA -0.00 0.02 0.30 -0.75 4.18 3.74 3k5pA1 ILE 118 HB -0.01 0.15 0.15 -0.04 1.89 2.14 3k5pA1 ILE 118 HG12 -0.00 0.01 -0.19 -0.04 1.49 1.26 3k5pA1 ILE 118 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.12 3k5pA1 ILE 118 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3k5pA1 ILE 118 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 3k5pA1 GLY 119 H -0.01 0.58 -0.05 -0.55 8.43 8.41 3k5pA1 GLY 119 HA2 -0.01 0.02 0.44 -0.51 4.01 3.94 3k5pA1 GLY 119 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 3k5pA1 GLU 120 H -0.02 0.57 -0.26 -0.55 8.60 8.35 3k5pA1 GLU 120 HA -0.04 -0.03 0.35 -0.75 4.29 3.83 3k5pA1 GLU 120 HB2 -0.02 0.12 0.10 -0.04 2.09 2.25 3k5pA1 GLU 120 HB3 -0.04 -0.07 -0.02 -0.04 1.99 1.82 3k5pA1 GLU 120 HG2 -0.04 -0.05 -0.04 -0.04 2.34 2.17 3k5pA1 GLU 120 HG3 -0.02 0.14 0.00 -0.04 2.34 2.43 3k5pA1 ILE 121 H -0.04 0.53 -0.16 -0.55 8.25 8.03 3k5pA1 ILE 121 HA -0.13 0.01 0.32 -0.75 4.18 3.62 3k5pA1 ILE 121 HB -0.04 0.12 0.13 -0.04 1.89 2.06 3k5pA1 ILE 121 HG12 -0.02 -0.04 -0.08 -0.04 1.49 1.31 3k5pA1 ILE 121 HG13 -0.01 0.17 -0.02 -0.04 1.21 1.31 3k5pA1 ILE 121 HG23 -0.08 -0.00 -0.17 -0.04 0.93 0.65 3k5pA1 ILE 121 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.69 3k5pA1 ILE 122 H -0.06 0.41 -0.16 -0.55 8.25 7.89 3k5pA1 ILE 122 HA -0.08 0.06 0.44 -0.75 4.18 3.83 3k5pA1 ILE 122 HB -0.03 0.09 0.15 -0.04 1.89 2.05 3k5pA1 ILE 122 HG12 -0.03 -0.06 0.05 -0.04 1.49 1.41 3k5pA1 ILE 122 HG13 -0.04 0.13 0.11 -0.04 1.21 1.37 3k5pA1 ILE 122 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.79 3k5pA1 ILE 122 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 3k5pA1 MET 123 H -0.05 0.50 -0.08 -0.55 8.47 8.29 3k5pA1 MET 123 HA -0.02 0.01 0.33 -0.75 4.52 4.08 3k5pA1 MET 123 HB2 -0.03 0.07 0.09 -0.04 2.15 2.25 3k5pA1 MET 123 HB3 0.03 -0.16 -0.01 -0.04 2.03 1.85 3k5pA1 MET 123 HG2 -0.01 0.27 0.05 -0.04 2.63 2.90 3k5pA1 MET 123 HG3 0.01 -0.06 -0.04 -0.04 2.56 2.43 3k5pA1 MET 123 HE3 -0.01 0.01 -0.07 -0.04 2.10 2.00 3k5pA1 LEU 124 H -0.14 0.64 -0.19 -0.55 8.37 8.14 3k5pA1 LEU 124 HA -0.05 -0.02 0.53 -0.75 4.35 4.05 3k5pA1 LEU 124 HB2 -0.39 0.09 0.09 -0.04 1.64 1.39 3k5pA1 LEU 124 HB3 -0.35 0.04 -0.09 -0.04 1.64 1.20 3k5pA1 LEU 124 HG -0.07 0.05 -0.02 -0.04 1.64 1.56 3k5pA1 LEU 124 HD13 0.02 -0.04 -0.30 -0.04 0.93 0.57 3k5pA1 LEU 124 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.81 3k5pA1 MET 125 H -0.42 0.57 0.01 -0.55 8.47 8.09 3k5pA1 MET 125 HA -0.53 0.12 0.44 -0.75 4.52 3.79 3k5pA1 MET 125 HB2 -0.19 0.02 0.08 -0.04 2.15 2.02 3k5pA1 MET 125 HB3 -0.12 0.01 -0.02 -0.04 2.03 1.86 3k5pA1 MET 125 HG2 -0.87 -0.01 -0.02 -0.04 2.63 1.69 3k5pA1 MET 125 HG3 -0.38 0.13 0.04 -0.04 2.56 2.31 3k5pA1 MET 125 HE3 0.13 0.02 -0.07 -0.04 2.10 2.14 3k5pA1 ARG 126 H -0.11 0.30 -0.35 -0.55 8.46 7.75 3k5pA1 ARG 126 HA -0.02 0.08 0.91 -0.75 4.34 4.57 3k5pA1 ARG 126 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 3k5pA1 ARG 126 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.76 3k5pA1 ARG 126 HG2 -0.05 0.10 -0.02 -0.04 1.67 1.66 3k5pA1 ARG 126 HG3 -0.03 -0.13 -0.00 -0.04 1.67 1.46 3k5pA1 ARG 126 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.08 3k5pA1 ARG 126 HD3 -0.02 -0.00 -0.24 -0.04 3.22 2.92 3k5pA1 ARG 127 H -0.01 0.35 -0.31 -0.55 8.46 7.94 3k5pA1 ARG 127 HA 0.08 -0.01 0.42 -0.75 4.34 4.07 3k5pA1 ARG 127 HB2 0.02 0.14 0.05 -0.04 1.90 2.07 3k5pA1 ARG 127 HB3 0.05 -0.16 0.20 -0.04 1.80 1.85 3k5pA1 ARG 127 HG2 0.14 0.11 0.05 -0.04 1.67 1.92 3k5pA1 ARG 127 HG3 0.07 0.14 -0.34 -0.04 1.67 1.50 3k5pA1 ARG 127 HD2 0.07 0.09 0.02 -0.04 3.22 3.37 3k5pA1 ARG 127 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 3k5pA1 ILE 128 H 0.02 0.54 -0.03 -0.55 8.25 8.23 3k5pA1 ILE 128 HA 0.00 0.14 0.41 -0.75 4.18 3.98 3k5pA1 ILE 128 HB 0.04 -0.07 0.12 -0.04 1.89 1.94 3k5pA1 ILE 128 HG12 -0.01 0.08 -0.02 -0.04 1.49 1.50 3k5pA1 ILE 128 HG13 -0.00 -0.06 -0.02 -0.04 1.21 1.09 3k5pA1 ILE 128 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.78 3k5pA1 ILE 128 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.79 3k5pA1 PHE 129 H 0.20 0.15 -0.08 -0.55 8.34 8.07 3k5pA1 PHE 129 HA 0.02 0.03 0.49 -0.75 4.62 4.41 3k5pA1 PHE 129 HB2 0.02 -0.02 0.04 -0.04 3.15 3.15 3k5pA1 PHE 129 HB3 0.02 0.05 0.03 -0.04 3.06 3.12 3k5pA1 PHE 129 HD2 0.03 -0.03 -0.05 -0.04 7.28 7.19 3k5pA1 PHE 129 HE2 0.03 0.04 0.03 -0.04 7.38 7.43 3k5pA1 PHE 129 HZ 0.03 -0.00 0.04 -0.04 7.32 7.34 3k5pA1 PRO 130 HA -0.11 0.03 0.50 -0.51 4.44 4.35 3k5pA1 PRO 130 HB2 0.01 0.13 -0.01 -0.04 2.28 2.37 3k5pA1 PRO 130 HB3 0.05 -0.07 0.15 -0.04 2.02 2.11 3k5pA1 PRO 130 HG2 0.06 0.32 0.11 -0.04 2.03 2.48 3k5pA1 PRO 130 HG3 0.11 0.05 0.12 -0.04 2.03 2.26 3k5pA1 PRO 130 HD2 0.16 0.02 -0.21 -0.04 3.68 3.62 3k5pA1 PRO 130 HD3 0.30 -0.01 0.10 -0.04 3.65 4.00 3k5pA1 ARG 131 H -0.02 0.43 -0.27 -0.55 8.46 8.06 3k5pA1 ARG 131 HA -0.07 0.00 0.52 -0.75 4.34 4.03 3k5pA1 ARG 131 HB2 -0.06 0.12 0.20 -0.04 1.90 2.12 3k5pA1 ARG 131 HB3 -0.13 -0.09 0.05 -0.04 1.80 1.59 3k5pA1 ARG 131 HG2 -0.10 -0.10 0.10 -0.04 1.67 1.52 3k5pA1 ARG 131 HG3 -0.04 0.00 0.09 -0.04 1.67 1.68 3k5pA1 ARG 131 HD2 -0.06 0.08 0.00 -0.04 3.22 3.21 3k5pA1 ARG 131 HD3 -0.12 -0.06 0.07 -0.04 3.22 3.07 3k5pA1 SER 132 H -0.06 0.54 -0.07 -0.55 8.46 8.32 3k5pA1 SER 132 HA -0.03 0.03 0.52 -0.75 4.49 4.25 3k5pA1 SER 132 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 3k5pA1 SER 132 HB3 -0.04 0.04 0.15 -0.04 3.93 4.04 3k5pA1 VAL 133 H -0.24 0.63 0.05 -0.55 8.24 8.14 3k5pA1 VAL 133 HA -0.09 -0.01 0.51 -0.75 4.13 3.79 3k5pA1 VAL 133 HB -0.20 0.07 0.18 -0.04 2.12 2.12 3k5pA1 VAL 133 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 3k5pA1 VAL 133 HG23 -0.64 0.02 0.05 -0.04 0.95 0.35 3k5pA1 SER 134 H -0.06 0.64 -0.17 -0.55 8.46 8.32 3k5pA1 SER 134 HA 0.00 -0.01 0.42 -0.75 4.49 4.15 3k5pA1 SER 134 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 3k5pA1 SER 134 HB3 -0.04 0.15 0.16 -0.04 3.93 4.15 3k5pA1 ALA 135 H -0.02 0.53 -0.11 -0.55 8.40 8.25 3k5pA1 ALA 135 HA 0.07 0.27 0.39 -0.75 4.34 4.31 3k5pA1 ALA 135 HB3 -0.05 -0.02 0.12 -0.04 1.41 1.42 3k5pA1 HIS 136 H 0.07 0.63 -0.05 -0.55 8.41 8.51 3k5pA1 HIS 136 HA 0.02 -0.00 0.49 -0.75 4.63 4.38 3k5pA1 HIS 136 HB2 -0.03 0.14 0.19 -0.04 3.26 3.52 3k5pA1 HIS 136 HB3 -0.01 -0.06 0.06 -0.04 3.20 3.15 3k5pA1 HIS 136 HD2 0.01 -0.01 0.06 -0.04 6.97 6.98 3k5pA1 HIS 136 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.63 3k5pA1 ALA 137 H 0.07 0.38 -0.40 -0.55 8.40 7.90 3k5pA1 ALA 137 HA 0.05 0.05 0.56 -0.75 4.34 4.24 3k5pA1 ALA 137 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 3k5pA1 GLY 138 H 0.05 0.50 -0.34 -0.55 8.43 8.10 3k5pA1 GLY 138 HA2 0.06 0.01 0.33 -0.51 4.01 3.89 3k5pA1 GLY 138 HA3 0.04 0.05 0.65 -0.51 4.01 4.24 3k5pA1 GLY 139 H 0.07 0.48 -0.09 -0.55 8.43 8.34 3k5pA1 GLY 139 HA2 0.10 0.06 0.48 -0.51 4.01 4.15 3k5pA1 GLY 139 HA3 0.07 -0.04 0.20 -0.51 4.01 3.73 3k5pA1 TRP 140 H 0.19 0.17 0.01 -0.55 7.97 7.80 3k5pA1 TRP 140 HA -0.01 0.12 0.71 -0.75 4.62 4.68 3k5pA1 TRP 140 HB2 -0.01 0.14 -0.21 -0.04 3.23 3.10 3k5pA1 TRP 140 HB3 -0.01 -0.02 0.15 -0.04 3.23 3.32 3k5pA1 TRP 140 HD1 -0.00 -0.01 -0.00 -0.04 7.22 7.16 3k5pA1 TRP 140 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.14 3k5pA1 TRP 140 HE3 -0.02 0.17 0.03 -0.04 7.59 7.72 3k5pA1 TRP 140 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 3k5pA1 TRP 140 HZ3 -0.03 0.01 -0.00 -0.04 7.13 7.06 3k5pA1 TRP 140 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 3k5pA1 GLU 141 H -0.32 0.22 -0.04 -0.55 8.60 7.91 3k5pA1 GLU 141 HA -0.06 0.21 0.77 -0.75 4.29 4.45 3k5pA1 GLU 141 HB2 -0.13 0.01 0.13 -0.04 2.09 2.06 3k5pA1 GLU 141 HB3 -0.08 0.07 0.13 -0.04 1.99 2.07 3k5pA1 GLU 141 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.27 3k5pA1 GLU 141 HG3 -0.01 -0.14 -0.33 -0.04 2.34 1.82 3k5pA1 LYS 142 H -0.25 0.25 -0.22 -0.55 8.42 7.64 3k5pA1 LYS 142 HA -0.28 0.09 0.56 -0.75 4.32 3.94 3k5pA1 LYS 142 HB2 -0.44 -0.02 0.02 -0.04 1.87 1.40 3k5pA1 LYS 142 HB3 0.06 0.01 0.15 -0.04 1.79 1.97 3k5pA1 LYS 142 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 3k5pA1 LYS 142 HG3 -0.08 0.02 -0.05 -0.04 1.46 1.31 3k5pA1 LYS 142 HD2 0.21 -0.00 -0.02 -0.04 1.69 1.84 3k5pA1 LYS 142 HD3 0.25 -0.01 -0.01 -0.04 1.68 1.88 3k5pA1 LYS 142 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 3k5pA1 LYS 142 HE3 0.04 0.01 -0.05 -0.04 2.99 2.96 3k5pA1 THR 143 H -0.10 0.38 0.25 -0.55 8.28 8.26 3k5pA1 THR 143 HA -0.01 0.04 0.70 -0.75 4.39 4.37 3k5pA1 THR 143 HB -0.02 0.09 -0.34 -0.04 4.32 4.01 3k5pA1 THR 143 HG23 -0.03 0.08 -0.15 -0.04 1.22 1.08 3k5pA1 ALA 144 H -0.01 0.10 0.17 -0.55 8.40 8.12 3k5pA1 ALA 144 HA -0.01 0.23 0.78 -0.75 4.34 4.59 3k5pA1 ALA 144 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 3k5pA1 ILE 145 H -0.00 -0.02 -0.06 -0.55 8.25 7.62 3k5pA1 ILE 145 HA 0.01 0.01 0.37 -0.75 4.18 3.81 3k5pA1 ILE 145 HB 0.00 0.02 0.09 -0.04 1.89 1.96 3k5pA1 ILE 145 HG12 0.00 -0.11 0.10 -0.04 1.49 1.44 3k5pA1 ILE 145 HG13 0.01 0.03 0.04 -0.04 1.21 1.25 3k5pA1 ILE 145 HG23 0.01 0.02 -0.10 -0.04 0.93 0.81 3k5pA1 ILE 145 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 3k5pA1 GLY 146 H 0.02 0.10 0.22 -0.55 8.43 8.22 3k5pA1 GLY 146 HA2 0.04 -0.00 0.34 -0.51 4.01 3.87 3k5pA1 GLY 146 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 3k5pA1 SER 147 H 0.02 0.39 -0.21 -0.55 8.46 8.11 3k5pA1 SER 147 HA 0.03 0.35 0.97 -0.75 4.49 5.08 3k5pA1 SER 147 HB2 -0.00 0.06 -0.16 -0.04 3.95 3.81 3k5pA1 SER 147 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 3k5pA1 ARG 148 H 0.01 0.56 0.14 -0.55 8.46 8.61 3k5pA1 ARG 148 HA 0.01 0.12 1.05 -0.75 4.34 4.77 3k5pA1 ARG 148 HB2 0.05 0.05 -0.05 -0.04 1.90 1.90 3k5pA1 ARG 148 HB3 0.03 0.07 -0.03 -0.04 1.80 1.83 3k5pA1 ARG 148 HG2 0.03 0.00 -0.12 -0.04 1.67 1.54 3k5pA1 ARG 148 HG3 0.05 -0.02 -0.53 -0.04 1.67 1.13 3k5pA1 ARG 148 HD2 0.05 -0.01 -0.04 -0.04 3.22 3.17 3k5pA1 ARG 148 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.10 3k5pA1 GLU 149 H 0.00 0.13 0.15 -0.55 8.60 8.33 3k5pA1 GLU 149 HA -0.01 0.04 0.60 -0.75 4.29 4.17 3k5pA1 GLU 149 HB2 0.00 0.08 0.12 -0.04 2.09 2.25 3k5pA1 GLU 149 HB3 -0.00 -0.11 0.06 -0.04 1.99 1.91 3k5pA1 GLU 149 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3k5pA1 GLU 149 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3k5pA1 VAL 150 H -0.02 0.07 0.16 -0.55 8.24 7.90 3k5pA1 VAL 150 HA -0.02 0.18 0.58 -0.75 4.13 4.12 3k5pA1 VAL 150 HB -0.02 -0.03 -0.00 -0.04 2.12 2.03 3k5pA1 VAL 150 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 3k5pA1 VAL 150 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 3k5pA1 ARG 151 H -0.00 -0.05 -0.05 -0.55 8.46 7.81 3k5pA1 ARG 151 HA 0.01 0.10 0.30 -0.75 4.34 4.00 3k5pA1 ARG 151 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 3k5pA1 ARG 151 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 3k5pA1 ARG 151 HG2 0.01 0.04 -0.14 -0.04 1.67 1.54 3k5pA1 ARG 151 HG3 0.01 0.01 0.11 -0.04 1.67 1.75 3k5pA1 ARG 151 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 3k5pA1 ARG 151 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 3k5pA1 GLY 152 H 0.01 0.67 0.21 -0.55 8.43 8.78 3k5pA1 GLY 152 HA2 0.01 -0.03 0.39 -0.51 4.01 3.87 3k5pA1 GLY 152 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 3k5pA1 LYS 153 H 0.01 0.50 -0.41 -0.55 8.42 7.98 3k5pA1 LYS 153 HA 0.02 0.12 0.70 -0.75 4.32 4.41 3k5pA1 LYS 153 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 3k5pA1 LYS 153 HB3 0.04 -0.09 0.05 -0.04 1.79 1.75 3k5pA1 LYS 153 HG2 0.01 0.14 -0.18 -0.04 1.46 1.40 3k5pA1 LYS 153 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 3k5pA1 LYS 153 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.63 3k5pA1 LYS 153 HD3 0.02 -0.03 -0.25 -0.04 1.68 1.39 3k5pA1 LYS 153 HE2 0.04 0.01 -0.04 -0.04 2.99 2.95 3k5pA1 LYS 153 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 3k5pA1 THR 154 H 0.03 0.15 0.23 -0.55 8.28 8.14 3k5pA1 THR 154 HA 0.03 0.40 0.96 -0.75 4.39 5.03 3k5pA1 THR 154 HB 0.03 -0.07 0.31 -0.04 4.32 4.55 3k5pA1 THR 154 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.03 3k5pA1 LEU 155 H 0.04 0.64 0.33 -0.55 8.37 8.83 3k5pA1 LEU 155 HA 0.06 0.21 1.01 -0.75 4.35 4.87 3k5pA1 LEU 155 HB2 0.04 0.00 0.01 -0.04 1.64 1.65 3k5pA1 LEU 155 HB3 0.05 0.00 0.10 -0.04 1.64 1.76 3k5pA1 LEU 155 HG 0.09 -0.04 -0.43 -0.04 1.64 1.22 3k5pA1 LEU 155 HD13 0.08 0.03 -0.16 -0.04 0.93 0.84 3k5pA1 LEU 155 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 3k5pA1 GLY 156 H 0.06 0.82 0.38 -0.55 8.43 9.15 3k5pA1 GLY 156 HA2 0.07 0.20 0.89 -0.51 4.01 4.66 3k5pA1 GLY 156 HA3 0.06 0.03 0.30 -0.51 4.01 3.89 3k5pA1 ILE 157 H 0.14 0.67 0.32 -0.55 8.25 8.83 3k5pA1 ILE 157 HA 0.19 0.23 0.91 -0.75 4.18 4.75 3k5pA1 ILE 157 HB 0.24 0.04 0.12 -0.04 1.89 2.25 3k5pA1 ILE 157 HG12 0.18 -0.03 -0.16 -0.04 1.49 1.44 3k5pA1 ILE 157 HG13 0.14 0.05 -0.29 -0.04 1.21 1.07 3k5pA1 ILE 157 HG23 0.28 -0.04 -0.26 -0.04 0.93 0.87 3k5pA1 ILE 157 HD13 0.14 0.03 -0.12 -0.04 0.88 0.88 3k5pA1 VAL 158 H 0.15 0.60 0.31 -0.55 8.24 8.75 3k5pA1 VAL 158 HA 0.21 0.19 0.93 -0.75 4.13 4.70 3k5pA1 VAL 158 HB 0.07 -0.11 0.21 -0.04 2.12 2.25 3k5pA1 VAL 158 HG13 0.15 -0.01 -0.05 -0.04 0.97 1.02 3k5pA1 VAL 158 HG23 0.10 0.03 -0.15 -0.04 0.95 0.89 3k5pA1 GLY 159 H 0.18 0.68 0.23 -0.55 8.43 8.97 3k5pA1 GLY 159 HA2 0.09 -0.07 0.44 -0.51 4.01 3.96 3k5pA1 GLY 159 HA3 0.11 0.24 0.62 -0.51 4.01 4.47 3k5pA1 TYR 160 H 0.13 0.14 -0.00 -0.55 8.29 8.00 3k5pA1 TYR 160 HA -0.11 0.13 0.67 -0.75 4.56 4.50 3k5pA1 TYR 160 HB2 -0.21 0.00 -0.17 -0.04 3.06 2.64 3k5pA1 TYR 160 HB3 -0.40 0.01 0.08 -0.04 2.98 2.64 3k5pA1 TYR 160 HD2 -0.42 -0.01 -0.15 -0.04 7.15 6.53 3k5pA1 TYR 160 HE2 -0.64 0.03 -0.16 -0.04 6.85 6.04 3k5pA1 GLY 161 H -0.08 0.17 -0.32 -0.55 8.43 7.65 3k5pA1 GLY 161 HA2 -0.16 0.31 0.75 -0.51 4.01 4.39 3k5pA1 GLY 161 HA3 -0.07 -0.03 0.35 -0.51 4.01 3.75 3k5pA1 ASN 162 H -0.06 0.16 0.12 -0.55 8.53 8.21 3k5pA1 ASN 162 HA -0.19 0.18 0.35 -0.75 4.76 4.34 3k5pA1 ASN 162 HB2 0.03 0.01 0.18 -0.04 2.88 3.06 3k5pA1 ASN 162 HB3 0.01 -0.00 0.04 -0.04 2.79 2.79 3k5pA1 ASN 162 HD21 -0.32 0.07 -0.01 -0.04 7.03 6.74 3k5pA1 ASN 162 HD22 -0.18 -0.03 0.01 -0.04 7.74 7.50 3k5pA1 ILE 163 H -0.06 0.10 -0.02 -0.55 8.25 7.71 3k5pA1 ILE 163 HA -0.12 0.10 0.45 -0.75 4.18 3.85 3k5pA1 ILE 163 HB -0.04 0.02 0.04 -0.04 1.89 1.87 3k5pA1 ILE 163 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 3k5pA1 ILE 163 HG13 0.01 -0.08 0.04 -0.04 1.21 1.13 3k5pA1 ILE 163 HG23 -0.18 0.03 -0.16 -0.04 0.93 0.59 3k5pA1 ILE 163 HD13 0.04 0.02 -0.06 -0.04 0.88 0.84 3k5pA1 GLY 164 H -0.17 -0.02 -0.29 -0.55 8.43 7.40 3k5pA1 GLY 164 HA2 -0.31 0.06 0.22 -0.51 4.01 3.47 3k5pA1 GLY 164 HA3 -0.12 0.19 0.31 -0.51 4.01 3.88 3k5pA1 SER 165 H -0.51 0.49 -0.41 -0.55 8.46 7.48 3k5pA1 SER 165 HA -0.40 0.06 0.31 -0.75 4.49 3.72 3k5pA1 SER 165 HB2 -0.55 -0.02 -0.01 -0.04 3.95 3.33 3k5pA1 SER 165 HB3 -1.45 0.06 -0.05 -0.04 3.93 2.45 3k5pA1 GLN 166 H -0.22 0.40 -0.16 -0.55 8.47 7.94 3k5pA1 GLN 166 HA -0.10 0.05 0.58 -0.75 4.36 4.13 3k5pA1 GLN 166 HB2 -0.12 0.06 0.14 -0.04 2.15 2.19 3k5pA1 GLN 166 HB3 -0.08 -0.06 -0.06 -0.04 2.02 1.78 3k5pA1 GLN 166 HG2 -0.09 0.01 0.03 -0.04 2.40 2.30 3k5pA1 GLN 166 HG3 -0.12 0.11 0.03 -0.04 2.39 2.37 3k5pA1 GLN 166 HE21 -0.04 -0.08 -0.04 -0.04 6.97 6.77 3k5pA1 GLN 166 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 3k5pA1 VAL 167 H -0.18 0.74 -0.10 -0.55 8.24 8.16 3k5pA1 VAL 167 HA -0.07 -0.01 0.43 -0.75 4.13 3.73 3k5pA1 VAL 167 HB -0.24 0.15 0.08 -0.04 2.12 2.07 3k5pA1 VAL 167 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.73 3k5pA1 VAL 167 HG23 -0.28 0.00 -0.04 -0.04 0.95 0.59 3k5pA1 GLY 168 H -0.02 0.60 -0.15 -0.55 8.43 8.31 3k5pA1 GLY 168 HA2 0.07 0.01 0.35 -0.51 4.01 3.92 3k5pA1 GLY 168 HA3 0.12 0.08 0.22 -0.51 4.01 3.93 3k5pA1 ASN 169 H -0.02 0.53 -0.17 -0.55 8.53 8.33 3k5pA1 ASN 169 HA 0.01 0.02 0.39 -0.75 4.76 4.43 3k5pA1 ASN 169 HB2 -0.04 0.11 0.22 -0.04 2.88 3.13 3k5pA1 ASN 169 HB3 -0.02 -0.05 -0.03 -0.04 2.79 2.65 3k5pA1 ASN 169 HD21 -0.06 -0.02 -0.05 -0.04 7.03 6.86 3k5pA1 ASN 169 HD22 -0.05 -0.05 0.00 -0.04 7.74 7.60 3k5pA1 LEU 170 H -0.02 0.53 -0.07 -0.55 8.37 8.27 3k5pA1 LEU 170 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 3k5pA1 LEU 170 HB2 -0.02 0.15 0.09 -0.04 1.64 1.82 3k5pA1 LEU 170 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.53 3k5pA1 LEU 170 HG -0.03 0.16 0.03 -0.04 1.64 1.76 3k5pA1 LEU 170 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3k5pA1 LEU 170 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.78 3k5pA1 ALA 171 H 0.01 0.53 -0.26 -0.55 8.40 8.14 3k5pA1 ALA 171 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 3k5pA1 ALA 171 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 3k5pA1 GLU 172 H 0.02 0.65 -0.10 -0.55 8.60 8.63 3k5pA1 GLU 172 HA 0.02 0.24 0.53 -0.75 4.29 4.33 3k5pA1 GLU 172 HB2 0.03 0.13 0.18 -0.04 2.09 2.39 3k5pA1 GLU 172 HB3 0.03 -0.07 0.01 -0.04 1.99 1.91 3k5pA1 GLU 172 HG2 0.04 0.10 0.06 -0.04 2.34 2.49 3k5pA1 GLU 172 HG3 0.05 0.17 0.06 -0.04 2.34 2.58 3k5pA1 SER 173 H 0.01 0.46 -0.14 -0.55 8.46 8.24 3k5pA1 SER 173 HA 0.01 0.00 0.51 -0.75 4.49 4.25 3k5pA1 SER 173 HB2 0.00 -0.05 0.11 -0.04 3.95 3.98 3k5pA1 SER 173 HB3 0.00 0.00 0.11 -0.04 3.93 4.00 3k5pA1 LEU 174 H 0.01 0.36 -0.50 -0.55 8.37 7.70 3k5pA1 LEU 174 HA 0.00 0.00 0.72 -0.75 4.35 4.32 3k5pA1 LEU 174 HB2 0.00 0.00 0.15 -0.04 1.64 1.75 3k5pA1 LEU 174 HB3 -0.00 0.00 0.11 -0.04 1.64 1.70 3k5pA1 LEU 174 HG -0.00 0.00 0.05 -0.04 1.64 1.64 3k5pA1 LEU 174 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.75 3k5pA1 LEU 174 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3k5pA1 GLY 175 H 0.01 0.56 -0.47 -0.55 8.43 7.98 3k5pA1 GLY 175 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 3k5pA1 GLY 175 HA3 0.01 -0.01 0.45 -0.51 4.01 3.95 3k5pA1 MET 176 H 0.01 0.30 -0.23 -0.55 8.47 8.00 3k5pA1 MET 176 HA 0.02 0.14 0.69 -0.75 4.52 4.61 3k5pA1 MET 176 HB2 0.02 -0.16 -0.25 -0.04 2.15 1.72 3k5pA1 MET 176 HB3 0.02 0.09 -0.05 -0.04 2.03 2.06 3k5pA1 MET 176 HG2 0.01 0.26 -0.15 -0.04 2.63 2.71 3k5pA1 MET 176 HG3 0.01 -0.01 -0.13 -0.04 2.56 2.39 3k5pA1 MET 176 HE3 0.01 0.03 -0.23 -0.04 2.10 1.87 3k5pA1 THR 177 H 0.02 0.52 0.13 -0.55 8.28 8.41 3k5pA1 THR 177 HA 0.03 0.08 0.77 -0.75 4.39 4.51 3k5pA1 THR 177 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 3k5pA1 THR 177 HG23 0.02 -0.00 -0.09 -0.04 1.22 1.11 3k5pA1 VAL 178 H 0.04 0.22 0.12 -0.55 8.24 8.07 3k5pA1 VAL 178 HA 0.05 0.28 1.08 -0.75 4.13 4.79 3k5pA1 VAL 178 HB 0.07 -0.04 0.07 -0.04 2.12 2.18 3k5pA1 VAL 178 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 3k5pA1 VAL 178 HG23 0.05 0.05 -0.21 -0.04 0.95 0.79 3k5pA1 ARG 179 H 0.06 0.73 0.41 -0.55 8.46 9.10 3k5pA1 ARG 179 HA 0.01 0.28 0.91 -0.75 4.34 4.79 3k5pA1 ARG 179 HB2 0.02 -0.05 0.00 -0.04 1.90 1.83 3k5pA1 ARG 179 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.73 3k5pA1 ARG 179 HG2 0.01 -0.06 -0.38 -0.04 1.67 1.20 3k5pA1 ARG 179 HG3 -0.00 0.01 -0.12 -0.04 1.67 1.51 3k5pA1 ARG 179 HD2 -0.05 -0.01 -0.15 -0.04 3.22 2.97 3k5pA1 ARG 179 HD3 -0.02 0.04 0.13 -0.04 3.22 3.33 3k5pA1 TYR 180 H -0.21 0.51 0.30 -0.55 8.29 8.34 3k5pA1 TYR 180 HA 0.04 0.17 0.96 -0.75 4.56 4.97 3k5pA1 TYR 180 HB2 -0.03 -0.01 -0.06 -0.04 3.06 2.92 3k5pA1 TYR 180 HB3 -0.28 0.01 -0.28 -0.04 2.98 2.39 3k5pA1 TYR 180 HD2 -0.26 -0.06 -0.43 -0.04 7.15 6.35 3k5pA1 TYR 180 HE2 -0.05 0.14 -0.19 -0.04 6.85 6.71 3k5pA1 TYR 181 H 0.25 0.62 0.31 -0.55 8.29 8.92 3k5pA1 TYR 181 HA -0.07 0.30 0.85 -0.75 4.56 4.89 3k5pA1 TYR 181 HB2 -0.02 0.08 -0.11 -0.04 3.06 2.97 3k5pA1 TYR 181 HB3 0.04 -0.06 0.07 -0.04 2.98 2.99 3k5pA1 TYR 181 HD2 -0.00 0.11 -0.22 -0.04 7.15 6.99 3k5pA1 TYR 181 HE2 0.01 0.15 -0.14 -0.04 6.85 6.83 3k5pA1 ASP 182 H -0.47 0.53 0.09 -0.55 8.40 8.00 3k5pA1 ASP 182 HA -0.19 0.01 0.63 -0.75 4.63 4.33 3k5pA1 ASP 182 HB2 0.21 -0.03 -0.14 -0.04 2.71 2.71 3k5pA1 ASP 182 HB3 0.18 0.19 0.06 -0.04 2.70 3.09 3k5pA1 THR 183 H -0.18 0.13 0.12 -0.55 8.28 7.80 3k5pA1 THR 183 HA -0.20 0.14 0.36 -0.75 4.39 3.93 3k5pA1 THR 183 HB 0.02 0.08 0.11 -0.04 4.32 4.48 3k5pA1 THR 183 HG23 0.09 -0.00 0.05 -0.04 1.22 1.32 3k5pA1 SER 184 H -0.03 -0.05 -0.36 -0.55 8.46 7.48 3k5pA1 SER 184 HA 0.01 0.31 0.97 -0.75 4.49 5.03 3k5pA1 SER 184 HB2 0.02 0.05 0.15 -0.04 3.95 4.13 3k5pA1 SER 184 HB3 0.01 -0.00 -0.10 -0.04 3.93 3.80 3k5pA1 ASP 185 H 0.03 0.50 -0.21 -0.55 8.40 8.17 3k5pA1 ASP 185 HA 0.11 0.06 0.50 -0.75 4.63 4.53 3k5pA1 ASP 185 HB2 0.12 0.03 -0.23 -0.04 2.71 2.59 3k5pA1 ASP 185 HB3 0.27 -0.04 -0.01 -0.04 2.70 2.87 3k5pA1 LYS 186 H 0.10 0.07 0.14 -0.55 8.42 8.17 3k5pA1 LYS 186 HA 0.01 0.23 0.79 -0.75 4.32 4.59 3k5pA1 LYS 186 HB2 0.02 -0.03 -0.00 -0.04 1.87 1.81 3k5pA1 LYS 186 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 3k5pA1 LYS 186 HG2 0.01 -0.04 -0.41 -0.04 1.46 0.98 3k5pA1 LYS 186 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 3k5pA1 LYS 186 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 3k5pA1 LYS 186 HD3 -0.05 0.07 0.07 -0.04 1.68 1.74 3k5pA1 LYS 186 HE2 0.04 -0.05 0.00 -0.04 2.99 2.95 3k5pA1 LYS 186 HE3 0.08 0.06 0.05 -0.04 2.99 3.14 3k5pA1 LEU 187 H 0.13 -0.07 0.08 -0.55 8.37 7.96 3k5pA1 LEU 187 HA -0.08 0.09 0.57 -0.75 4.35 4.18 3k5pA1 LEU 187 HB2 -0.19 -0.05 0.04 -0.04 1.64 1.41 3k5pA1 LEU 187 HB3 -0.43 0.16 0.01 -0.04 1.64 1.34 3k5pA1 LEU 187 HG 0.02 -0.13 0.07 -0.04 1.64 1.56 3k5pA1 LEU 187 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 3k5pA1 LEU 187 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.82 3k5pA1 GLN 188 H -0.15 0.09 0.21 -0.55 8.47 8.07 3k5pA1 GLN 188 HA 0.01 0.26 0.85 -0.75 4.36 4.73 3k5pA1 GLN 188 HB2 -0.05 0.01 0.11 -0.04 2.15 2.18 3k5pA1 GLN 188 HB3 -0.08 -0.08 0.14 -0.04 2.02 1.96 3k5pA1 GLN 188 HG2 -0.01 -0.02 -0.28 -0.04 2.40 2.05 3k5pA1 GLN 188 HG3 0.01 0.11 -0.23 -0.04 2.39 2.24 3k5pA1 GLN 188 HE21 -0.00 -0.10 -0.03 -0.04 6.97 6.79 3k5pA1 GLN 188 HE22 0.01 0.57 0.04 -0.04 7.69 8.27 3k5pA1 TYR 189 H 0.17 0.75 0.12 -0.55 8.29 8.77 3k5pA1 TYR 189 HA 0.05 0.12 0.83 -0.75 4.56 4.81 3k5pA1 TYR 189 HB2 0.11 -0.02 0.12 -0.04 3.06 3.24 3k5pA1 TYR 189 HB3 0.08 -0.04 0.01 -0.04 2.98 2.99 3k5pA1 TYR 189 HD2 0.03 0.03 -0.11 -0.04 7.15 7.07 3k5pA1 TYR 189 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.72 3k5pA1 GLY 190 H 0.05 0.19 -0.03 -0.55 8.43 8.09 3k5pA1 GLY 190 HA2 0.04 0.05 0.31 -0.51 4.01 3.91 3k5pA1 GLY 190 HA3 0.07 0.01 0.56 -0.51 4.01 4.14 3k5pA1 ASN 191 H 0.06 0.12 0.21 -0.55 8.53 8.37 3k5pA1 ASN 191 HA 0.03 0.20 0.73 -0.75 4.76 4.96 3k5pA1 ASN 191 HB2 0.04 -0.00 0.11 -0.04 2.88 2.99 3k5pA1 ASN 191 HB3 0.03 0.03 0.16 -0.04 2.79 2.97 3k5pA1 ASN 191 HD21 0.02 -0.00 -0.01 -0.04 7.03 7.00 3k5pA1 ASN 191 HD22 0.03 0.02 0.03 -0.04 7.74 7.77 3k5pA1 VAL 192 H 0.11 0.45 -0.23 -0.55 8.24 8.02 3k5pA1 VAL 192 HA 0.07 0.33 0.73 -0.75 4.13 4.51 3k5pA1 VAL 192 HB 0.19 0.01 0.16 -0.04 2.12 2.44 3k5pA1 VAL 192 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.69 3k5pA1 VAL 192 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.97 3k5pA1 LYS 193 H 0.03 0.40 0.31 -0.55 8.42 8.60 3k5pA1 LYS 193 HA 0.01 0.16 0.87 -0.75 4.32 4.60 3k5pA1 LYS 193 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 3k5pA1 LYS 193 HB3 -0.06 0.10 -0.00 -0.04 1.79 1.79 3k5pA1 LYS 193 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 3k5pA1 LYS 193 HG3 0.01 0.09 -0.26 -0.04 1.46 1.26 3k5pA1 LYS 193 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3k5pA1 LYS 193 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3k5pA1 LYS 193 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 3k5pA1 LYS 193 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3k5pA1 PRO 194 HA -1.14 0.10 0.75 -0.51 4.44 3.64 3k5pA1 PRO 194 HB2 -0.30 0.12 0.02 -0.04 2.28 2.08 3k5pA1 PRO 194 HB3 -0.62 -0.03 0.00 -0.04 2.02 1.34 3k5pA1 PRO 194 HG2 -0.13 -0.04 0.04 -0.04 2.03 1.86 3k5pA1 PRO 194 HG3 -0.09 0.40 -0.11 -0.04 2.03 2.19 3k5pA1 PRO 194 HD2 -0.09 0.03 0.14 -0.04 3.68 3.72 3k5pA1 PRO 194 HD3 -0.04 0.22 -0.13 -0.04 3.65 3.65 3k5pA1 ALA 195 H -0.25 0.58 0.32 -0.55 8.40 8.50 3k5pA1 ALA 195 HA -0.06 0.14 0.72 -0.75 4.34 4.38 3k5pA1 ALA 195 HB3 -0.01 -0.03 -0.00 -0.04 1.41 1.32 3k5pA1 ALA 196 H -0.02 0.13 0.10 -0.55 8.40 8.07 3k5pA1 ALA 196 HA 0.03 0.16 0.44 -0.75 4.34 4.22 3k5pA1 ALA 196 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 3k5pA1 SER 197 H -0.06 0.13 -0.15 -0.55 8.46 7.83 3k5pA1 SER 197 HA -0.39 0.23 0.65 -0.75 4.49 4.23 3k5pA1 SER 197 HB2 -0.21 -0.06 0.11 -0.04 3.95 3.75 3k5pA1 SER 197 HB3 -0.09 0.23 -0.23 -0.04 3.93 3.80 3k5pA1 LEU 198 H -0.99 0.23 0.10 -0.55 8.37 7.17 3k5pA1 LEU 198 HA -0.42 0.10 0.53 -0.75 4.35 3.79 3k5pA1 LEU 198 HB2 -0.42 0.02 0.10 -0.04 1.64 1.30 3k5pA1 LEU 198 HB3 -0.27 0.01 0.13 -0.04 1.64 1.47 3k5pA1 LEU 198 HG -0.09 0.03 -0.22 -0.04 1.64 1.32 3k5pA1 LEU 198 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 3k5pA1 LEU 198 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3k5pA1 ASP 199 H -0.19 0.11 -0.09 -0.55 8.40 7.67 3k5pA1 ASP 199 HA -0.07 0.11 0.22 -0.75 4.63 4.14 3k5pA1 ASP 199 HB2 -0.08 -0.04 0.04 -0.04 2.71 2.59 3k5pA1 ASP 199 HB3 -0.05 0.13 -0.03 -0.04 2.70 2.70 3k5pA1 GLU 200 H -0.11 -0.03 -0.35 -0.55 8.60 7.57 3k5pA1 GLU 200 HA -0.04 0.13 0.30 -0.75 4.29 3.93 3k5pA1 GLU 200 HB2 -0.05 0.01 0.05 -0.04 2.09 2.05 3k5pA1 GLU 200 HB3 -0.06 -0.12 0.07 -0.04 1.99 1.83 3k5pA1 GLU 200 HG2 -0.03 0.07 -0.23 -0.04 2.34 2.11 3k5pA1 GLU 200 HG3 -0.03 0.07 0.01 -0.04 2.34 2.36 3k5pA1 LEU 201 H -0.08 0.33 -0.29 -0.55 8.37 7.78 3k5pA1 LEU 201 HA -0.01 0.06 0.35 -0.75 4.35 3.99 3k5pA1 LEU 201 HB2 0.02 -0.01 0.01 -0.04 1.64 1.61 3k5pA1 LEU 201 HB3 -0.01 0.09 0.08 -0.04 1.64 1.75 3k5pA1 LEU 201 HG 0.04 0.05 -0.17 -0.04 1.64 1.51 3k5pA1 LEU 201 HD13 0.05 0.00 -0.30 -0.04 0.93 0.64 3k5pA1 LEU 201 HD23 0.11 -0.05 -0.32 -0.04 0.89 0.59 3k5pA1 LEU 202 H -0.04 0.49 -0.13 -0.55 8.37 8.16 3k5pA1 LEU 202 HA 0.01 -0.02 0.29 -0.75 4.35 3.87 3k5pA1 LEU 202 HB2 -0.02 0.08 0.04 -0.04 1.64 1.70 3k5pA1 LEU 202 HB3 0.00 0.06 -0.13 -0.04 1.64 1.53 3k5pA1 LEU 202 HG -0.03 0.08 -0.05 -0.04 1.64 1.60 3k5pA1 LEU 202 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.75 3k5pA1 LEU 202 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 3k5pA1 LYS 203 H -0.02 0.39 -0.28 -0.55 8.42 7.95 3k5pA1 LYS 203 HA 0.01 0.29 0.37 -0.75 4.32 4.23 3k5pA1 LYS 203 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 3k5pA1 LYS 203 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 3k5pA1 LYS 203 HG2 -0.00 0.16 0.04 -0.04 1.46 1.61 3k5pA1 LYS 203 HG3 -0.01 -0.05 -0.02 -0.04 1.46 1.33 3k5pA1 LYS 203 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.46 3k5pA1 LYS 203 HD3 -0.03 -0.11 -0.23 -0.04 1.68 1.28 3k5pA1 LYS 203 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.95 3k5pA1 LYS 203 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 3k5pA1 THR 204 H -0.00 0.27 -0.36 -0.55 8.28 7.64 3k5pA1 THR 204 HA 0.00 0.21 0.79 -0.75 4.39 4.64 3k5pA1 THR 204 HB 0.00 -0.06 0.12 -0.04 4.32 4.34 3k5pA1 THR 204 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3k5pA1 SER 205 H 0.01 0.27 -0.19 -0.55 8.46 8.01 3k5pA1 SER 205 HA 0.03 0.10 0.88 -0.75 4.49 4.74 3k5pA1 SER 205 HB2 0.03 0.00 -0.07 -0.04 3.95 3.87 3k5pA1 SER 205 HB3 0.05 0.03 0.00 -0.04 3.93 3.96 3k5pA1 ASP 206 H 0.05 0.42 0.37 -0.55 8.40 8.69 3k5pA1 ASP 206 HA 0.05 0.18 0.82 -0.75 4.63 4.92 3k5pA1 ASP 206 HB2 0.07 0.01 0.15 -0.04 2.71 2.90 3k5pA1 ASP 206 HB3 0.12 0.05 0.07 -0.04 2.70 2.90 3k5pA1 VAL 207 H 0.08 0.41 0.30 -0.55 8.24 8.48 3k5pA1 VAL 207 HA 0.17 0.22 0.93 -0.75 4.13 4.69 3k5pA1 VAL 207 HB 0.06 -0.08 0.07 -0.04 2.12 2.13 3k5pA1 VAL 207 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.73 3k5pA1 VAL 207 HG23 0.07 0.01 -0.16 -0.04 0.95 0.83 3k5pA1 VAL 208 H 0.08 0.75 0.37 -0.55 8.24 8.89 3k5pA1 VAL 208 HA 0.06 0.30 1.07 -0.75 4.13 4.81 3k5pA1 VAL 208 HB 0.03 0.00 0.18 -0.04 2.12 2.29 3k5pA1 VAL 208 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 3k5pA1 VAL 208 HG23 0.03 0.01 -0.14 -0.04 0.95 0.81 3k5pA1 SER 209 H 0.08 0.73 0.34 -0.55 8.46 9.06 3k5pA1 SER 209 HA -0.03 0.25 1.10 -0.75 4.49 5.04 3k5pA1 SER 209 HB2 0.09 0.04 -0.08 -0.04 3.95 3.96 3k5pA1 SER 209 HB3 0.21 -0.01 0.03 -0.04 3.93 4.12 3k5pA1 LEU 210 H -0.22 0.53 0.37 -0.55 8.37 8.51 3k5pA1 LEU 210 HA -0.07 0.11 0.78 -0.75 4.35 4.41 3k5pA1 LEU 210 HB2 -0.16 -0.17 0.33 -0.04 1.64 1.59 3k5pA1 LEU 210 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.59 3k5pA1 LEU 210 HG -0.07 0.18 0.06 -0.04 1.64 1.78 3k5pA1 LEU 210 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.82 3k5pA1 LEU 210 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.74 3k5pA1 HIS 211 H 0.03 0.96 0.36 -0.55 8.41 9.21 3k5pA1 HIS 211 HA 0.00 0.05 0.65 -0.75 4.63 4.57 3k5pA1 HIS 211 HB2 0.03 0.29 0.06 -0.04 3.26 3.60 3k5pA1 HIS 211 HB3 -0.00 -0.22 0.09 -0.04 3.20 3.02 3k5pA1 HIS 211 HD2 0.05 0.11 -0.29 -0.04 6.97 6.79 3k5pA1 HIS 211 HE1 -0.01 -0.01 -0.17 -0.04 7.75 7.52 3k5pA1 VAL 212 H 0.00 0.01 0.03 -0.55 8.24 7.73 3k5pA1 VAL 212 HA 0.05 0.07 0.61 -0.75 4.13 4.11 3k5pA1 VAL 212 HB 0.01 -0.07 0.10 -0.04 2.12 2.13 3k5pA1 VAL 212 HG13 0.03 0.07 -0.00 -0.04 0.97 1.03 3k5pA1 VAL 212 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 3k5pA1 PRO 213 HA 0.02 -0.02 0.50 -0.51 4.44 4.43 3k5pA1 PRO 213 HB2 0.02 0.08 0.02 -0.04 2.28 2.36 3k5pA1 PRO 213 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 3k5pA1 PRO 213 HG2 0.03 0.05 0.09 -0.04 2.03 2.15 3k5pA1 PRO 213 HG3 0.03 -0.05 0.10 -0.04 2.03 2.07 3k5pA1 PRO 213 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 3k5pA1 PRO 213 HD3 0.05 0.22 0.38 -0.04 3.65 4.26 3k5pA1 SER 214 H -0.00 0.09 0.07 -0.55 8.46 8.07 3k5pA1 SER 214 HA -0.00 0.11 0.33 -0.75 4.49 4.17 3k5pA1 LYS 220 HA 0.00 0.06 0.21 -0.75 4.32 3.83 3k5pA1 LYS 220 HB2 0.00 -0.07 -0.17 -0.04 1.87 1.59 3k5pA1 LYS 220 HB3 0.00 -0.05 -0.36 -0.04 1.79 1.34 3k5pA1 LYS 220 HG2 0.01 0.05 -0.01 -0.04 1.46 1.47 3k5pA1 LYS 220 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 3k5pA1 LYS 220 HD2 0.00 -0.16 -0.44 -0.04 1.69 1.05 3k5pA1 LYS 220 HD3 0.00 0.25 -0.22 -0.04 1.68 1.67 3k5pA1 LYS 220 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 3k5pA1 LYS 220 HE3 0.01 -0.11 0.01 -0.04 2.99 2.87 3k5pA1 LEU 221 H 0.00 0.09 0.18 -0.55 8.37 8.10 3k5pA1 LEU 221 HA 0.01 0.12 0.70 -0.75 4.35 4.42 3k5pA1 LEU 221 HB2 0.02 0.00 0.12 -0.04 1.64 1.74 3k5pA1 LEU 221 HB3 0.01 0.02 0.24 -0.04 1.64 1.86 3k5pA1 LEU 221 HG 0.02 -0.00 -0.12 -0.04 1.64 1.50 3k5pA1 LEU 221 HD13 0.06 -0.00 0.02 -0.04 0.93 0.97 3k5pA1 LEU 221 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 3k5pA1 ILE 222 H -0.00 0.73 0.20 -0.55 8.25 8.63 3k5pA1 ILE 222 HA -0.00 0.12 0.83 -0.75 4.18 4.37 3k5pA1 ILE 222 HB -0.01 -0.06 0.24 -0.04 1.89 2.02 3k5pA1 ILE 222 HG12 -0.00 -0.04 -0.02 -0.04 1.49 1.38 3k5pA1 ILE 222 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.10 3k5pA1 ILE 222 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.78 3k5pA1 ILE 222 HD13 0.01 0.04 -0.18 -0.04 0.88 0.70 3k5pA1 THR 223 H -0.00 0.20 0.09 -0.55 8.28 8.02 3k5pA1 THR 223 HA -0.00 0.13 0.64 -0.75 4.39 4.40 3k5pA1 THR 223 HB -0.00 -0.06 0.16 -0.04 4.32 4.37 3k5pA1 THR 223 HG23 -0.00 0.08 -0.09 -0.04 1.22 1.17 3k5pA1 GLU 224 H -0.00 0.18 0.16 -0.55 8.60 8.39 3k5pA1 GLU 224 HA -0.00 0.11 0.48 -0.75 4.29 4.12 3k5pA1 GLU 224 HB2 -0.01 -0.04 0.16 -0.04 2.09 2.16 3k5pA1 GLU 224 HB3 -0.01 0.04 0.05 -0.04 1.99 2.02 3k5pA1 GLU 224 HG2 -0.03 0.05 -0.08 -0.04 2.34 2.24 3k5pA1 GLU 224 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 3k5pA1 ALA 225 H -0.01 0.05 -0.21 -0.55 8.40 7.68 3k5pA1 ALA 225 HA -0.03 0.14 0.32 -0.75 4.34 4.03 3k5pA1 ALA 225 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 3k5pA1 LYS 226 H -0.01 -0.02 -0.22 -0.55 8.42 7.61 3k5pA1 LYS 226 HA -0.01 0.08 0.46 -0.75 4.32 4.10 3k5pA1 LYS 226 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 3k5pA1 LYS 226 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3k5pA1 LYS 226 HG2 -0.01 -0.16 0.13 -0.04 1.46 1.38 3k5pA1 LYS 226 HG3 -0.01 0.25 0.18 -0.04 1.46 1.84 3k5pA1 LYS 226 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 3k5pA1 LYS 226 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 3k5pA1 LYS 226 HE2 -0.02 0.03 0.04 -0.04 2.99 3.01 3k5pA1 LYS 226 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 3k5pA1 LEU 227 H 0.00 0.43 -0.17 -0.55 8.37 8.08 3k5pA1 LEU 227 HA 0.04 0.03 0.34 -0.75 4.35 4.00 3k5pA1 LEU 227 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 3k5pA1 LEU 227 HB3 0.05 0.03 -0.07 -0.04 1.64 1.62 3k5pA1 LEU 227 HG 0.01 0.06 -0.14 -0.04 1.64 1.53 3k5pA1 LEU 227 HD13 0.01 -0.03 -0.27 -0.04 0.93 0.60 3k5pA1 LEU 227 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 3k5pA1 ARG 228 H -0.02 0.38 -0.31 -0.55 8.46 7.96 3k5pA1 ARG 228 HA -0.26 0.10 0.39 -0.75 4.34 3.81 3k5pA1 ARG 228 HB2 -0.07 0.03 0.07 -0.04 1.90 1.89 3k5pA1 ARG 228 HB3 -0.15 -0.01 0.03 -0.04 1.80 1.63 3k5pA1 ARG 228 HG2 -0.23 0.02 -0.02 -0.04 1.67 1.40 3k5pA1 ARG 228 HG3 -0.08 0.00 -0.01 -0.04 1.67 1.54 3k5pA1 ARG 228 HD2 -0.07 -0.05 -0.06 -0.04 3.22 3.00 3k5pA1 ARG 228 HD3 -0.12 0.03 -0.02 -0.04 3.22 3.07 3k5pA1 LYS 229 H -0.00 0.19 -0.38 -0.55 8.42 7.68 3k5pA1 LYS 229 HA 0.00 0.05 0.60 -0.75 4.32 4.22 3k5pA1 LYS 229 HB2 -0.00 0.12 0.08 -0.04 1.87 2.03 3k5pA1 LYS 229 HB3 -0.01 -0.07 -0.04 -0.04 1.79 1.63 3k5pA1 LYS 229 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 3k5pA1 LYS 229 HG3 -0.02 0.19 0.03 -0.04 1.46 1.62 3k5pA1 LYS 229 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 3k5pA1 LYS 229 HD3 -0.03 -0.06 -0.02 -0.04 1.68 1.53 3k5pA1 LYS 229 HE2 -0.02 -0.01 -0.16 -0.04 2.99 2.76 3k5pA1 LYS 229 HE3 -0.03 -0.10 -0.06 -0.04 2.99 2.75 3k5pA1 MET 230 H 0.08 0.15 -0.34 -0.55 8.47 7.81 3k5pA1 MET 230 HA 0.03 0.25 0.37 -0.75 4.52 4.41 3k5pA1 MET 230 HB2 0.07 0.17 0.03 -0.04 2.15 2.38 3k5pA1 MET 230 HB3 -0.02 0.01 0.01 -0.04 2.03 1.99 3k5pA1 MET 230 HG2 0.01 0.05 0.02 -0.04 2.63 2.67 3k5pA1 MET 230 HG3 0.03 0.04 -0.01 -0.04 2.56 2.57 3k5pA1 MET 230 HE3 -0.00 0.02 -0.19 -0.04 2.10 1.89 3k5pA1 LYS 231 H -0.01 0.19 0.16 -0.55 8.42 8.21 3k5pA1 LYS 231 HA 0.01 -0.00 0.47 -0.75 4.32 4.04 3k5pA1 LYS 231 HB2 -0.04 0.02 0.12 -0.04 1.87 1.93 3k5pA1 LYS 231 HB3 -0.04 0.07 0.01 -0.04 1.79 1.78 3k5pA1 LYS 231 HG2 -0.00 -0.10 0.09 -0.04 1.46 1.41 3k5pA1 LYS 231 HG3 0.00 0.19 0.13 -0.04 1.46 1.74 3k5pA1 LYS 231 HD2 0.00 -0.04 -0.15 -0.04 1.69 1.46 3k5pA1 LYS 231 HD3 0.00 0.16 -0.22 -0.04 1.68 1.58 3k5pA1 LYS 231 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3k5pA1 LYS 231 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 3k5pA1 LYS 232 H -0.02 0.04 0.20 -0.55 8.42 8.08 3k5pA1 LYS 232 HA -0.55 0.26 0.69 -0.75 4.32 3.96 3k5pA1 LYS 232 HB2 0.05 -0.04 0.20 -0.04 1.87 2.05 3k5pA1 LYS 232 HB3 -0.03 -0.08 0.17 -0.04 1.79 1.81 3k5pA1 LYS 232 HG2 -0.10 0.09 0.02 -0.04 1.46 1.43 3k5pA1 LYS 232 HG3 -0.01 0.02 0.21 -0.04 1.46 1.64 3k5pA1 LYS 232 HD2 0.03 -0.07 0.05 -0.04 1.69 1.66 3k5pA1 LYS 232 HD3 -0.01 -0.08 0.02 -0.04 1.68 1.57 3k5pA1 LYS 232 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 3k5pA1 LYS 232 HE3 0.00 0.18 0.04 -0.04 2.99 3.18 3k5pA1 GLY 233 H -0.33 0.75 0.36 -0.55 8.43 8.66 3k5pA1 GLY 233 HA2 -0.26 -0.01 0.32 -0.51 4.01 3.55 3k5pA1 GLY 233 HA3 -0.16 0.06 0.63 -0.51 4.01 4.03 3k5pA1 ALA 234 H -0.32 0.46 -0.06 -0.55 8.40 7.94 3k5pA1 ALA 234 HA -0.17 0.24 0.64 -0.75 4.34 4.30 3k5pA1 ALA 234 HB3 -0.08 -0.03 0.06 -0.04 1.41 1.32 3k5pA1 PHE 235 H 0.11 0.39 0.34 -0.55 8.34 8.62 3k5pA1 PHE 235 HA -0.02 0.30 0.99 -0.75 4.62 5.13 3k5pA1 PHE 235 HB2 -0.01 -0.09 0.09 -0.04 3.15 3.11 3k5pA1 PHE 235 HB3 -0.01 -0.07 -0.11 -0.04 3.06 2.82 3k5pA1 PHE 235 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 3k5pA1 PHE 235 HE2 -0.01 0.09 -0.13 -0.04 7.38 7.29 3k5pA1 PHE 235 HZ -0.01 0.12 0.00 -0.04 7.32 7.40 3k5pA1 LEU 236 H 0.10 0.45 0.37 -0.55 8.37 8.74 3k5pA1 LEU 236 HA 0.05 0.29 1.18 -0.75 4.35 5.12 3k5pA1 LEU 236 HB2 0.02 0.05 -0.02 -0.04 1.64 1.65 3k5pA1 LEU 236 HB3 0.02 -0.01 0.14 -0.04 1.64 1.75 3k5pA1 LEU 236 HG -0.02 -0.06 -0.30 -0.04 1.64 1.23 3k5pA1 LEU 236 HD13 -0.00 0.04 -0.02 -0.04 0.93 0.91 3k5pA1 LEU 236 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.72 3k5pA1 ILE 237 H 0.01 0.81 0.45 -0.55 8.25 8.98 3k5pA1 ILE 237 HA -0.03 0.32 1.08 -0.75 4.18 4.80 3k5pA1 ILE 237 HB -0.01 -0.04 0.18 -0.04 1.89 1.98 3k5pA1 ILE 237 HG12 -0.00 -0.00 -0.07 -0.04 1.49 1.37 3k5pA1 ILE 237 HG13 0.03 0.00 -0.44 -0.04 1.21 0.76 3k5pA1 ILE 237 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.71 3k5pA1 ILE 237 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 3k5pA1 ASN 238 H -0.09 0.67 0.33 -0.55 8.53 8.88 3k5pA1 ASN 238 HA -0.16 0.10 1.02 -0.75 4.76 4.97 3k5pA1 ASN 238 HB2 -0.10 0.08 0.02 -0.04 2.88 2.83 3k5pA1 ASN 238 HB3 -0.16 0.04 0.25 -0.04 2.79 2.88 3k5pA1 ASN 238 HD21 -0.12 0.40 -0.01 -0.04 7.03 7.25 3k5pA1 ASN 238 HD22 -0.15 0.06 -0.00 -0.04 7.74 7.61 3k5pA1 ASN 239 H -0.19 0.34 0.06 -0.55 8.53 8.20 3k5pA1 ASN 239 HA -0.14 0.05 0.84 -0.75 4.76 4.76 3k5pA1 ASN 239 HB2 -0.01 0.08 0.04 -0.04 2.88 2.95 3k5pA1 ASN 239 HB3 -0.02 -0.03 0.17 -0.04 2.79 2.86 3k5pA1 ASN 239 HD21 -0.02 0.06 -0.20 -0.04 7.03 6.83 3k5pA1 ASN 239 HD22 0.02 0.05 -0.09 -0.04 7.74 7.67 3k5pA1 ALA 240 H -0.15 -0.00 -0.23 -0.55 8.40 7.48 3k5pA1 ALA 240 HA -0.04 0.21 0.85 -0.75 4.34 4.61 3k5pA1 ALA 240 HB3 -0.08 0.05 0.02 -0.04 1.41 1.36 3k5pA1 ARG 241 H -0.08 0.10 0.09 -0.55 8.46 8.02 3k5pA1 ARG 241 HA -0.06 0.25 0.99 -0.75 4.34 4.77 3k5pA1 ARG 241 HB2 -0.03 -0.05 0.10 -0.04 1.90 1.88 3k5pA1 ARG 241 HB3 -0.02 0.01 -0.01 -0.04 1.80 1.73 3k5pA1 ARG 241 HG2 -0.02 0.04 -0.20 -0.04 1.67 1.46 3k5pA1 ARG 241 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.49 3k5pA1 ARG 241 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.13 3k5pA1 ARG 241 HD3 0.00 0.21 -0.28 -0.04 3.22 3.12 3k5pA1 GLY 242 H -0.05 0.24 0.07 -0.55 8.43 8.13 3k5pA1 GLY 242 HA2 -0.13 0.08 -0.27 -0.51 4.01 3.17 3k5pA1 GLY 242 HA3 -0.03 0.20 0.05 -0.51 4.01 3.72 3k5pA1 SER 243 H -0.02 0.04 -0.34 -0.55 8.46 7.59 3k5pA1 SER 243 HA 0.01 0.24 0.90 -0.75 4.49 4.88 3k5pA1 SER 243 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 3k5pA1 SER 243 HB3 0.02 0.05 0.01 -0.04 3.93 3.96 3k5pA1 ASP 244 H -0.04 0.42 -0.16 -0.55 8.40 8.07 3k5pA1 ASP 244 HA -0.01 0.07 0.56 -0.75 4.63 4.50 3k5pA1 ASP 244 HB2 -0.05 0.18 0.17 -0.04 2.71 2.98 3k5pA1 ASP 244 HB3 -0.03 -0.05 0.11 -0.04 2.70 2.69 3k5pA1 VAL 245 H -0.03 0.23 -0.21 -0.55 8.24 7.69 3k5pA1 VAL 245 HA -0.01 0.29 1.07 -0.75 4.13 4.72 3k5pA1 VAL 245 HB -0.04 -0.01 -0.03 -0.04 2.12 1.99 3k5pA1 VAL 245 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 3k5pA1 VAL 245 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 3k5pA1 ASP 246 H -0.00 0.67 0.21 -0.55 8.40 8.73 3k5pA1 ASP 246 HA 0.01 0.12 0.76 -0.75 4.63 4.77 3k5pA1 ASP 246 HB2 0.00 0.14 0.15 -0.04 2.71 2.96 3k5pA1 ASP 246 HB3 0.00 -0.02 0.26 -0.04 2.70 2.91 3k5pA1 LEU 247 H 0.03 0.35 0.20 -0.55 8.37 8.40 3k5pA1 LEU 247 HA 0.03 0.12 0.28 -0.75 4.35 4.02 3k5pA1 LEU 247 HB2 0.07 0.02 0.14 -0.04 1.64 1.83 3k5pA1 LEU 247 HB3 0.09 -0.01 0.05 -0.04 1.64 1.73 3k5pA1 LEU 247 HG 0.03 0.19 0.10 -0.04 1.64 1.93 3k5pA1 LEU 247 HD13 0.17 0.03 0.09 -0.04 0.93 1.17 3k5pA1 LEU 247 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 3k5pA1 GLU 248 H 0.02 0.09 -0.07 -0.55 8.60 8.10 3k5pA1 GLU 248 HA 0.02 0.00 0.57 -0.75 4.29 4.13 3k5pA1 GLU 248 HB2 0.01 0.00 0.01 -0.04 2.09 2.06 3k5pA1 GLU 248 HB3 0.01 0.10 0.04 -0.04 1.99 2.09 3k5pA1 GLU 248 HG2 0.02 0.00 0.10 -0.04 2.34 2.42 3k5pA1 GLU 248 HG3 0.01 0.07 0.04 -0.04 2.34 2.42 3k5pA1 ALA 249 H 0.01 0.07 -0.26 -0.55 8.40 7.67 3k5pA1 ALA 249 HA 0.00 0.12 0.47 -0.75 4.34 4.19 3k5pA1 ALA 249 HB3 0.00 0.05 0.09 -0.04 1.41 1.51 3k5pA1 LEU 250 H 0.02 0.43 -0.09 -0.55 8.37 8.18 3k5pA1 LEU 250 HA 0.02 0.06 0.37 -0.75 4.35 4.05 3k5pA1 LEU 250 HB2 0.01 -0.01 -0.02 -0.04 1.64 1.58 3k5pA1 LEU 250 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 3k5pA1 LEU 250 HG 0.03 0.06 -0.27 -0.04 1.64 1.41 3k5pA1 LEU 250 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 3k5pA1 LEU 250 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 3k5pA1 ALA 251 H 0.02 0.46 -0.26 -0.55 8.40 8.08 3k5pA1 ALA 251 HA 0.03 0.06 0.35 -0.75 4.34 4.02 3k5pA1 ALA 251 HB3 0.02 0.01 -0.01 -0.04 1.41 1.39 3k5pA1 LYS 252 H 0.01 0.36 -0.25 -0.55 8.42 7.99 3k5pA1 LYS 252 HA 0.01 0.05 0.45 -0.75 4.32 4.07 3k5pA1 LYS 252 HB2 0.00 0.00 0.13 -0.04 1.87 1.96 3k5pA1 LYS 252 HB3 0.00 0.07 0.15 -0.04 1.79 1.98 3k5pA1 LYS 252 HG2 0.00 0.01 -0.17 -0.04 1.46 1.26 3k5pA1 LYS 252 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 3k5pA1 LYS 252 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 3k5pA1 LYS 252 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 3k5pA1 LYS 252 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 3k5pA1 LYS 252 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3k5pA1 VAL 253 H 0.02 0.49 -0.09 -0.55 8.24 8.10 3k5pA1 VAL 253 HA 0.03 0.06 0.35 -0.75 4.13 3.82 3k5pA1 VAL 253 HB 0.14 -0.01 0.03 -0.04 2.12 2.23 3k5pA1 VAL 253 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 3k5pA1 VAL 253 HG23 0.05 0.03 -0.03 -0.04 0.95 0.95 3k5pA1 LEU 254 H 0.02 0.51 -0.21 -0.55 8.37 8.14 3k5pA1 LEU 254 HA -0.00 0.19 0.58 -0.75 4.35 4.36 3k5pA1 LEU 254 HB2 0.02 0.06 0.12 -0.04 1.64 1.81 3k5pA1 LEU 254 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 3k5pA1 LEU 254 HG 0.01 -0.02 -0.05 -0.04 1.64 1.55 3k5pA1 LEU 254 HD13 0.04 -0.04 -0.21 -0.04 0.93 0.67 3k5pA1 LEU 254 HD23 0.00 0.05 -0.26 -0.04 0.89 0.64 3k5pA1 GLN 255 H 0.02 0.49 -0.08 -0.55 8.47 8.35 3k5pA1 GLN 255 HA 0.02 0.05 0.39 -0.75 4.36 4.05 3k5pA1 GLN 255 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 3k5pA1 GLN 255 HB3 0.01 -0.05 0.07 -0.04 2.02 2.00 3k5pA1 GLN 255 HG2 0.02 -0.06 0.04 -0.04 2.40 2.35 3k5pA1 GLN 255 HG3 0.02 0.43 0.12 -0.04 2.39 2.91 3k5pA1 GLN 255 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3k5pA1 GLN 255 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.49 3k5pA1 GLU 256 H 0.02 0.43 -0.17 -0.55 8.60 8.34 3k5pA1 GLU 256 HA 0.01 0.03 0.55 -0.75 4.29 4.13 3k5pA1 GLU 256 HB2 0.03 0.01 0.11 -0.04 2.09 2.21 3k5pA1 GLU 256 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 3k5pA1 GLU 256 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 3k5pA1 GLU 256 HG3 0.01 0.05 0.04 -0.04 2.34 2.39 3k5pA1 GLY 257 H 0.01 0.32 -0.63 -0.55 8.43 7.59 3k5pA1 GLY 257 HA2 -0.01 0.17 0.30 -0.51 4.01 3.95 3k5pA1 GLY 257 HA3 -0.00 0.01 0.49 -0.51 4.01 4.00 3k5pA1 HIS 258 H 0.08 0.27 -0.06 -0.55 8.41 8.16 3k5pA1 HIS 258 HA -0.04 0.07 0.67 -0.75 4.63 4.58 3k5pA1 HIS 258 HB2 -0.03 -0.04 0.05 -0.04 3.26 3.20 3k5pA1 HIS 258 HB3 -0.03 -0.06 0.12 -0.04 3.20 3.19 3k5pA1 HIS 258 HD2 -0.04 -0.11 -0.22 -0.04 6.97 6.55 3k5pA1 HIS 258 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.60 3k5pA1 LEU 259 H -0.02 0.17 -0.05 -0.55 8.37 7.93 3k5pA1 LEU 259 HA -0.34 0.18 0.87 -0.75 4.35 4.31 3k5pA1 LEU 259 HB2 -0.05 -0.10 -0.06 -0.04 1.64 1.38 3k5pA1 LEU 259 HB3 -0.15 0.08 0.06 -0.04 1.64 1.59 3k5pA1 LEU 259 HG 0.04 -0.06 -0.16 -0.04 1.64 1.42 3k5pA1 LEU 259 HD13 -0.00 -0.05 -0.09 -0.04 0.93 0.76 3k5pA1 LEU 259 HD23 -0.21 0.05 -0.19 -0.04 0.89 0.51 3k5pA1 ALA 260 H -0.56 0.62 0.07 -0.55 8.40 7.98 3k5pA1 ALA 260 HA -0.14 0.15 0.75 -0.75 4.34 4.34 3k5pA1 ALA 260 HB3 -0.48 0.03 0.07 -0.04 1.41 0.98 3k5pA1 GLY 261 H -0.17 0.17 0.03 -0.55 8.43 7.91 3k5pA1 GLY 261 HA2 0.10 0.16 0.41 -0.51 4.01 4.17 3k5pA1 GLY 261 HA3 0.32 0.08 0.54 -0.51 4.01 4.45 3k5pA1 ALA 262 H 0.10 0.62 0.47 -0.55 8.40 9.04 3k5pA1 ALA 262 HA 0.10 0.18 0.71 -0.75 4.34 4.58 3k5pA1 ALA 262 HB3 0.03 -0.02 0.02 -0.04 1.41 1.40 3k5pA1 ALA 263 H 0.01 0.54 0.44 -0.55 8.40 8.84 3k5pA1 ALA 263 HA -0.03 0.33 0.86 -0.75 4.34 4.75 3k5pA1 ALA 263 HB3 -0.04 -0.01 0.05 -0.04 1.41 1.36 3k5pA1 ILE 264 H -0.02 0.68 0.26 -0.55 8.25 8.63 3k5pA1 ILE 264 HA -0.17 0.11 1.06 -0.75 4.18 4.43 3k5pA1 ILE 264 HB -0.02 0.02 0.10 -0.04 1.89 1.94 3k5pA1 ILE 264 HG12 -0.02 -0.04 -0.50 -0.04 1.49 0.89 3k5pA1 ILE 264 HG13 -0.01 -0.01 -0.12 -0.04 1.21 1.04 3k5pA1 ILE 264 HG23 -0.76 -0.03 -0.04 -0.04 0.93 0.06 3k5pA1 ILE 264 HD13 -0.10 -0.00 -0.02 -0.04 0.88 0.72 3k5pA1 ASP 265 H -0.24 0.56 0.37 -0.55 8.40 8.54 3k5pA1 ASP 265 HA -0.02 0.19 0.94 -0.75 4.63 4.99 3k5pA1 ASP 265 HB2 -0.08 0.02 0.03 -0.04 2.71 2.64 3k5pA1 ASP 265 HB3 -0.16 0.04 0.11 -0.04 2.70 2.65 3k5pA1 VAL 266 H -0.56 0.19 0.11 -0.55 8.24 7.44 3k5pA1 VAL 266 HA -0.24 0.21 0.93 -0.75 4.13 4.28 3k5pA1 VAL 266 HB -0.25 -0.04 -0.13 -0.04 2.12 1.66 3k5pA1 VAL 266 HG13 -0.69 0.03 -0.28 -0.04 0.97 -0.01 3k5pA1 VAL 266 HG23 -0.25 0.01 -0.53 -0.04 0.95 0.14 3k5pA1 PHE 267 H 0.11 0.23 0.14 -0.55 8.34 8.27 3k5pA1 PHE 267 HA 0.04 0.23 0.93 -0.75 4.62 5.07 3k5pA1 PHE 267 HB2 0.15 0.04 -0.14 -0.04 3.15 3.17 3k5pA1 PHE 267 HB3 0.18 0.03 0.05 -0.04 3.06 3.29 3k5pA1 PHE 267 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.16 3k5pA1 PHE 267 HE2 0.02 0.12 -0.15 -0.04 7.38 7.32 3k5pA1 PHE 267 HZ 0.09 0.03 -0.06 -0.04 7.32 7.34 3k5pA1 PRO 268 HA 0.07 0.01 0.33 -0.51 4.44 4.34 3k5pA1 PRO 268 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 3k5pA1 PRO 268 HB3 0.05 0.02 0.17 -0.04 2.02 2.22 3k5pA1 PRO 268 HG2 0.11 0.01 0.18 -0.04 2.03 2.28 3k5pA1 PRO 268 HG3 0.07 -0.01 0.21 -0.04 2.03 2.26 3k5pA1 PRO 268 HD2 0.28 0.05 0.31 -0.04 3.68 4.28 3k5pA1 PRO 268 HD3 0.09 0.23 0.34 -0.04 3.65 4.26 3k5pA1 VAL 269 H 0.19 0.16 -0.14 -0.55 8.24 7.90 3k5pA1 VAL 269 HA 0.10 0.18 0.86 -0.75 4.13 4.51 3k5pA1 VAL 269 HB 0.08 -0.00 0.08 -0.04 2.12 2.24 3k5pA1 VAL 269 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 3k5pA1 VAL 269 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.80 3k5pA1 GLU 270 H 0.11 0.22 0.07 -0.55 8.60 8.45 3k5pA1 GLU 270 HA 0.14 0.20 0.91 -0.75 4.29 4.78 3k5pA1 GLU 270 HB2 0.11 -0.02 0.01 -0.04 2.09 2.15 3k5pA1 GLU 270 HB3 0.05 0.08 -0.00 -0.04 1.99 2.08 3k5pA1 GLU 270 HG2 0.24 0.04 -0.10 -0.04 2.34 2.48 3k5pA1 GLU 270 HG3 0.22 0.03 -0.32 -0.04 2.34 2.23 3k5pA1 PRO 271 HA 0.05 0.02 0.31 -0.51 4.44 4.30 3k5pA1 PRO 271 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 3k5pA1 PRO 271 HB3 0.04 0.11 -0.03 -0.04 2.02 2.10 3k5pA1 PRO 271 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 3k5pA1 PRO 271 HG3 0.16 0.11 -0.13 -0.04 2.03 2.13 3k5pA1 PRO 271 HD2 -0.10 0.07 0.14 -0.04 3.68 3.74 3k5pA1 PRO 271 HD3 0.16 0.13 0.21 -0.04 3.65 4.11 3k5pA1 ALA 272 H 0.02 0.13 0.13 -0.55 8.40 8.14 3k5pA1 ALA 272 HA 0.01 0.12 0.45 -0.75 4.34 4.16 3k5pA1 ALA 272 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 3k5pA1 SER 273 H 0.00 0.20 -0.73 -0.55 8.46 7.38 3k5pA1 SER 273 HA -0.01 0.08 0.19 -0.75 4.49 3.99 3k5pA1 SER 273 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.97 3k5pA1 SER 273 HB3 -0.01 0.34 0.29 -0.04 3.93 4.51 3k5pA1 ASN 274 H -0.01 0.16 0.08 -0.55 8.53 8.22 3k5pA1 ASN 274 HA -0.01 0.15 0.53 -0.75 4.76 4.67 3k5pA1 ASN 274 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.88 3k5pA1 ASN 274 HB3 -0.01 0.04 0.15 -0.04 2.79 2.93 3k5pA1 ASN 274 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 3k5pA1 ASN 274 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3k5pA1 GLY 275 H -0.00 -0.01 -0.64 -0.55 8.43 7.23 3k5pA1 GLY 275 HA2 0.00 0.21 0.74 -0.51 4.01 4.45 3k5pA1 GLY 275 HA3 -0.00 -0.01 0.28 -0.51 4.01 3.76 3k5pA1 GLU 276 H 0.01 0.36 -0.31 -0.55 8.60 8.12 3k5pA1 GLU 276 HA 0.01 0.07 0.46 -0.75 4.29 4.08 3k5pA1 GLU 276 HB2 0.01 0.09 0.03 -0.04 2.09 2.18 3k5pA1 GLU 276 HB3 0.01 -0.08 -0.13 -0.04 1.99 1.75 3k5pA1 GLU 276 HG2 0.03 0.19 -0.43 -0.04 2.34 2.09 3k5pA1 GLU 276 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3k5pA1 ARG 277 H 0.02 0.11 0.09 -0.55 8.46 8.12 3k5pA1 ARG 277 HA 0.04 0.05 0.28 -0.75 4.34 3.96 3k5pA1 ARG 277 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 3k5pA1 ARG 277 HB3 0.00 -0.02 0.05 -0.04 1.80 1.79 3k5pA1 ARG 277 HG2 -0.01 0.14 -0.20 -0.04 1.67 1.56 3k5pA1 ARG 277 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 3k5pA1 ARG 277 HD2 -0.01 0.00 -0.02 -0.04 3.22 3.15 3k5pA1 ARG 277 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.08 3k5pA1 PHE 278 H 0.13 0.14 0.20 -0.55 8.34 8.26 3k5pA1 PHE 278 HA -0.07 0.14 0.88 -0.75 4.62 4.81 3k5pA1 PHE 278 HB2 -0.09 0.05 0.08 -0.04 3.15 3.15 3k5pA1 PHE 278 HB3 -0.09 -0.02 0.14 -0.04 3.06 3.05 3k5pA1 PHE 278 HD2 -0.16 0.02 0.00 -0.04 7.28 7.10 3k5pA1 PHE 278 HE2 -0.48 0.03 -0.08 -0.04 7.38 6.81 3k5pA1 PHE 278 HZ -2.32 -0.06 -0.15 -0.04 7.32 4.75 3k5pA1 SER 279 H -0.36 0.27 0.16 -0.55 8.46 7.99 3k5pA1 SER 279 HA -0.48 0.16 0.88 -0.75 4.49 4.29 3k5pA1 SER 279 HB2 -0.15 0.06 -0.16 -0.04 3.95 3.65 3k5pA1 SER 279 HB3 -0.15 -0.00 0.00 -0.04 3.93 3.74 3k5pA1 THR 280 H -0.41 0.36 0.18 -0.55 8.28 7.85 3k5pA1 THR 280 HA -0.16 0.15 0.52 -0.75 4.39 4.14 3k5pA1 THR 280 HB -0.47 0.16 -0.07 -0.04 4.32 3.90 3k5pA1 THR 280 HG23 -0.25 -0.03 -0.12 -0.04 1.22 0.78 3k5pA1 PRO 281 HA -0.03 0.20 0.56 -0.51 4.44 4.65 3k5pA1 PRO 281 HB2 0.01 0.08 0.03 -0.04 2.28 2.35 3k5pA1 PRO 281 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 3k5pA1 PRO 281 HG2 0.03 0.06 -0.22 -0.04 2.03 1.86 3k5pA1 PRO 281 HG3 0.02 -0.06 -0.05 -0.04 2.03 1.89 3k5pA1 PRO 281 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 3k5pA1 PRO 281 HD3 -0.02 0.17 0.09 -0.04 3.65 3.85 3k5pA1 LEU 282 H 0.03 -0.01 -0.37 -0.55 8.37 7.47 3k5pA1 LEU 282 HA 0.04 0.18 0.59 -0.75 4.35 4.40 3k5pA1 LEU 282 HB2 0.14 -0.02 -0.12 -0.04 1.64 1.59 3k5pA1 LEU 282 HB3 0.09 0.06 -0.02 -0.04 1.64 1.73 3k5pA1 LEU 282 HG 0.11 -0.12 -0.03 -0.04 1.64 1.56 3k5pA1 LEU 282 HD13 0.17 -0.00 -0.08 -0.04 0.93 0.98 3k5pA1 LEU 282 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 3k5pA1 GLN 283 H -0.04 0.30 -0.36 -0.55 8.47 7.83 3k5pA1 GLN 283 HA 0.02 -0.01 0.34 -0.75 4.36 3.96 3k5pA1 GLN 283 HB2 -0.08 0.11 0.16 -0.04 2.15 2.30 3k5pA1 GLN 283 HB3 -0.04 0.03 0.01 -0.04 2.02 1.98 3k5pA1 GLN 283 HG2 -0.05 0.02 0.01 -0.04 2.40 2.33 3k5pA1 GLN 283 HG3 -0.17 -0.13 0.01 -0.04 2.39 2.07 3k5pA1 GLN 283 HE21 -0.30 0.50 0.05 -0.04 6.97 7.18 3k5pA1 GLN 283 HE22 -0.12 -0.05 -0.06 -0.04 7.69 7.42 3k5pA1 GLY 284 H 0.06 0.11 0.17 -0.55 8.43 8.22 3k5pA1 GLY 284 HA2 0.05 -0.02 0.33 -0.51 4.01 3.85 3k5pA1 GLY 284 HA3 0.02 0.12 0.56 -0.51 4.01 4.20 3k5pA1 LEU 285 H 0.06 0.38 -0.26 -0.55 8.37 8.00 3k5pA1 LEU 285 HA 0.05 0.10 0.61 -0.75 4.35 4.35 3k5pA1 LEU 285 HB2 0.06 0.03 0.04 -0.04 1.64 1.73 3k5pA1 LEU 285 HB3 0.05 0.07 -0.04 -0.04 1.64 1.67 3k5pA1 LEU 285 HG 0.03 0.07 -0.18 -0.04 1.64 1.52 3k5pA1 LEU 285 HD13 0.03 -0.04 0.02 -0.04 0.93 0.91 3k5pA1 LEU 285 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 3k5pA1 GLU 286 H 0.05 0.15 0.13 -0.55 8.60 8.39 3k5pA1 GLU 286 HA 0.11 0.01 0.59 -0.75 4.29 4.24 3k5pA1 GLU 286 HB2 0.05 0.04 0.14 -0.04 2.09 2.28 3k5pA1 GLU 286 HB3 0.06 0.07 0.00 -0.04 1.99 2.08 3k5pA1 GLU 286 HG2 0.04 -0.06 0.06 -0.04 2.34 2.35 3k5pA1 GLU 286 HG3 0.04 0.03 -0.00 -0.04 2.34 2.37 3k5pA1 ASN 287 H 0.18 0.06 0.18 -0.55 8.53 8.41 3k5pA1 ASN 287 HA 0.20 -0.09 0.35 -0.75 4.76 4.46 3k5pA1 ASN 287 HB2 0.11 -0.03 -0.04 -0.04 2.88 2.88 3k5pA1 ASN 287 HB3 0.13 0.25 0.34 -0.04 2.79 3.46 3k5pA1 ASN 287 HD21 0.24 0.23 0.25 -0.04 7.03 7.71 3k5pA1 ASN 287 HD22 0.30 0.53 0.26 -0.04 7.74 8.78 3k5pA1 VAL 288 H 0.15 0.23 -0.21 -0.55 8.24 7.87 3k5pA1 VAL 288 HA 0.03 0.31 0.99 -0.75 4.13 4.71 3k5pA1 VAL 288 HB 0.08 0.08 -0.02 -0.04 2.12 2.22 3k5pA1 VAL 288 HG13 0.06 -0.05 -0.26 -0.04 0.97 0.68 3k5pA1 VAL 288 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 3k5pA1 ILE 289 H -0.08 0.63 0.31 -0.55 8.25 8.56 3k5pA1 ILE 289 HA -0.56 0.13 0.85 -0.75 4.18 3.84 3k5pA1 ILE 289 HB -0.13 -0.07 0.21 -0.04 1.89 1.87 3k5pA1 ILE 289 HG12 -0.60 0.02 -0.04 -0.04 1.49 0.83 3k5pA1 ILE 289 HG13 -0.22 0.02 -0.19 -0.04 1.21 0.78 3k5pA1 ILE 289 HG23 -0.21 -0.01 -0.13 -0.04 0.93 0.54 3k5pA1 ILE 289 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.70 3k5pA1 LEU 290 H -0.15 0.26 0.10 -0.55 8.37 8.04 3k5pA1 LEU 290 HA 0.18 0.21 0.91 -0.75 4.35 4.90 3k5pA1 LEU 290 HB2 0.10 0.01 0.08 -0.04 1.64 1.79 3k5pA1 LEU 290 HB3 0.25 0.01 -0.04 -0.04 1.64 1.82 3k5pA1 LEU 290 HG 0.09 0.05 -0.36 -0.04 1.64 1.38 3k5pA1 LEU 290 HD13 0.12 -0.00 -0.21 -0.04 0.93 0.80 3k5pA1 LEU 290 HD23 0.35 0.01 -0.13 -0.04 0.89 1.08 3k5pA1 THR 291 H 0.15 0.63 0.30 -0.55 8.28 8.81 3k5pA1 THR 291 HA 0.01 0.31 0.97 -0.75 4.39 4.92 3k5pA1 THR 291 HB 0.01 -0.03 0.03 -0.04 4.32 4.28 3k5pA1 THR 291 HG23 -0.03 0.01 -0.23 -0.04 1.22 0.93 3k5pA1 PRO 292 HA -0.12 0.17 0.41 -0.51 4.44 4.38 3k5pA1 PRO 292 HB2 -0.07 0.03 0.20 -0.04 2.28 2.40 3k5pA1 PRO 292 HB3 -0.15 0.06 0.07 -0.04 2.02 1.96 3k5pA1 PRO 292 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 3k5pA1 PRO 292 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 3k5pA1 PRO 292 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 3k5pA1 PRO 292 HD3 -0.02 0.22 0.14 -0.04 3.65 3.95 3k5pA1 HIS 293 H 0.10 0.68 0.15 -0.55 8.41 8.80 3k5pA1 HIS 293 HA 0.00 0.04 0.39 -0.75 4.63 4.31 3k5pA1 HIS 293 HB2 0.02 0.03 -0.00 -0.04 3.26 3.27 3k5pA1 HIS 293 HB3 -0.01 0.12 0.11 -0.04 3.20 3.38 3k5pA1 HIS 293 HD2 -0.01 -0.15 -0.04 -0.04 6.97 6.73 3k5pA1 HIS 293 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.72 3k5pA1 ILE 294 H 0.06 0.09 -0.24 -0.55 8.25 7.61 3k5pA1 ILE 294 HA 0.06 0.26 0.98 -0.75 4.18 4.72 3k5pA1 ILE 294 HB 0.02 0.03 0.15 -0.04 1.89 2.06 3k5pA1 ILE 294 HG12 0.01 0.08 -0.03 -0.04 1.49 1.51 3k5pA1 ILE 294 HG13 0.02 -0.08 -0.16 -0.04 1.21 0.95 3k5pA1 ILE 294 HG23 0.01 0.07 -0.14 -0.04 0.93 0.83 3k5pA1 ILE 294 HD13 0.01 -0.00 -0.21 -0.04 0.88 0.64 3k5pA1 GLY 295 H 0.06 0.14 -0.18 -0.55 8.43 7.91 3k5pA1 GLY 295 HA2 0.02 0.09 0.26 -0.51 4.01 3.87 3k5pA1 GLY 295 HA3 0.02 0.09 0.27 -0.51 4.01 3.89 3k5pA1 GLY 296 H 0.07 0.11 -0.44 -0.55 8.43 7.63 3k5pA1 GLY 296 HA2 0.02 0.12 0.69 -0.51 4.01 4.34 3k5pA1 GLY 296 HA3 0.03 -0.03 0.25 -0.51 4.01 3.76 3k5pA1 SER 297 H 0.03 0.66 -0.37 -0.55 8.46 8.24 3k5pA1 SER 297 HA 0.01 0.12 0.69 -0.75 4.49 4.55 3k5pA1 SER 297 HB2 0.02 0.06 0.25 -0.04 3.95 4.24 3k5pA1 SER 297 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3k5pA1 THR 298 H 0.01 0.24 0.13 -0.55 8.28 8.12 3k5pA1 THR 298 HA 0.01 0.33 0.82 -0.75 4.39 4.80 3k5pA1 THR 298 HB 0.01 -0.06 0.15 -0.04 4.32 4.38 3k5pA1 THR 298 HG23 0.01 0.06 -0.14 -0.04 1.22 1.10 3k5pA1 GLU 299 H 0.01 0.26 0.16 -0.55 8.60 8.49 3k5pA1 GLU 299 HA 0.02 0.14 0.52 -0.75 4.29 4.21 3k5pA1 GLU 299 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 3k5pA1 GLU 299 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3k5pA1 GLU 299 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 3k5pA1 GLU 299 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 3k5pA1 GLU 300 H 0.01 0.09 -0.13 -0.55 8.60 8.02 3k5pA1 GLU 300 HA 0.01 0.14 0.42 -0.75 4.29 4.11 3k5pA1 GLU 300 HB2 0.01 -0.03 0.05 -0.04 2.09 2.08 3k5pA1 GLU 300 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3k5pA1 GLU 300 HG2 0.01 0.09 0.00 -0.04 2.34 2.40 3k5pA1 GLU 300 HG3 0.01 0.04 -0.02 -0.04 2.34 2.34 3k5pA1 ALA 301 H 0.01 0.03 -0.16 -0.55 8.40 7.74 3k5pA1 ALA 301 HA 0.01 0.12 0.56 -0.75 4.34 4.28 3k5pA1 ALA 301 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 3k5pA1 GLN 302 H 0.02 0.54 -0.15 -0.55 8.47 8.34 3k5pA1 GLN 302 HA 0.04 0.04 0.42 -0.75 4.36 4.11 3k5pA1 GLN 302 HB2 0.03 0.14 0.19 -0.04 2.15 2.46 3k5pA1 GLN 302 HB3 0.04 -0.04 0.04 -0.04 2.02 2.01 3k5pA1 GLN 302 HG2 0.02 0.06 0.08 -0.04 2.40 2.53 3k5pA1 GLN 302 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 3k5pA1 GLN 302 HE21 0.03 0.06 0.05 -0.04 6.97 7.07 3k5pA1 GLN 302 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 3k5pA1 GLU 303 H 0.03 0.40 -0.22 -0.55 8.60 8.26 3k5pA1 GLU 303 HA 0.04 -0.05 0.55 -0.75 4.29 4.07 3k5pA1 GLU 303 HB2 0.02 0.14 0.19 -0.04 2.09 2.40 3k5pA1 GLU 303 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 3k5pA1 GLU 303 HG2 0.03 -0.10 0.06 -0.04 2.34 2.28 3k5pA1 GLU 303 HG3 0.02 0.14 0.11 -0.04 2.34 2.57 3k5pA1 ARG 304 H 0.02 0.57 -0.02 -0.55 8.46 8.47 3k5pA1 ARG 304 HA 0.00 0.05 0.50 -0.75 4.34 4.14 3k5pA1 ARG 304 HB2 0.01 0.07 0.21 -0.04 1.90 2.14 3k5pA1 ARG 304 HB3 0.00 -0.08 0.07 -0.04 1.80 1.76 3k5pA1 ARG 304 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 3k5pA1 ARG 304 HG3 0.01 0.17 0.09 -0.04 1.67 1.90 3k5pA1 ARG 304 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 3k5pA1 ARG 304 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 3k5pA1 ILE 305 H 0.02 0.78 -0.12 -0.55 8.25 8.38 3k5pA1 ILE 305 HA -0.04 -0.07 0.44 -0.75 4.18 3.75 3k5pA1 ILE 305 HB 0.06 0.16 0.13 -0.04 1.89 2.20 3k5pA1 ILE 305 HG12 -0.02 -0.06 -0.02 -0.04 1.49 1.34 3k5pA1 ILE 305 HG13 0.01 0.05 -0.01 -0.04 1.21 1.21 3k5pA1 ILE 305 HG23 0.07 0.03 -0.30 -0.04 0.93 0.69 3k5pA1 ILE 305 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 3k5pA1 GLY 306 H 0.09 0.46 -0.25 -0.55 8.43 8.19 3k5pA1 GLY 306 HA2 0.46 0.03 0.31 -0.51 4.01 4.30 3k5pA1 GLY 306 HA3 0.13 -0.03 0.26 -0.51 4.01 3.86 3k5pA1 THR 307 H -0.00 0.39 -0.22 -0.55 8.28 7.89 3k5pA1 THR 307 HA -0.20 0.12 0.50 -0.75 4.39 4.07 3k5pA1 THR 307 HB -0.04 0.05 0.13 -0.04 4.32 4.42 3k5pA1 THR 307 HG23 -0.03 0.00 -0.11 -0.04 1.22 1.04 3k5pA1 GLU 308 H -0.10 0.71 0.02 -0.55 8.60 8.67 3k5pA1 GLU 308 HA -0.16 0.00 0.38 -0.75 4.29 3.75 3k5pA1 GLU 308 HB2 -0.06 0.00 0.10 -0.04 2.09 2.09 3k5pA1 GLU 308 HB3 -0.11 0.02 0.17 -0.04 1.99 2.03 3k5pA1 GLU 308 HG2 -0.10 0.16 -0.10 -0.04 2.34 2.26 3k5pA1 GLU 308 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 3k5pA1 VAL 309 H -0.28 0.67 -0.09 -0.55 8.24 7.99 3k5pA1 VAL 309 HA -0.34 0.13 0.35 -0.75 4.13 3.51 3k5pA1 VAL 309 HB -1.45 0.03 -0.04 -0.04 2.12 0.62 3k5pA1 VAL 309 HG13 -0.65 -0.01 -0.19 -0.04 0.97 0.09 3k5pA1 VAL 309 HG23 -0.38 0.06 -0.19 -0.04 0.95 0.39 3k5pA1 THR 310 H -0.31 0.34 -0.34 -0.55 8.28 7.42 3k5pA1 THR 310 HA -0.38 0.05 0.36 -0.75 4.39 3.67 3k5pA1 THR 310 HB -0.53 0.06 0.17 -0.04 4.32 3.98 3k5pA1 THR 310 HG23 -1.18 0.01 -0.09 -0.04 1.22 -0.08 3k5pA1 ARG 311 H -0.65 0.58 -0.12 -0.55 8.46 7.71 3k5pA1 ARG 311 HA -0.43 0.00 0.37 -0.75 4.34 3.53 3k5pA1 ARG 311 HB2 -0.56 0.00 0.08 -0.04 1.90 1.38 3k5pA1 ARG 311 HB3 -0.32 0.00 0.16 -0.04 1.80 1.59 3k5pA1 ARG 311 HG2 -0.12 0.02 -0.28 -0.04 1.67 1.24 3k5pA1 ARG 311 HG3 -0.02 0.00 -0.01 -0.04 1.67 1.59 3k5pA1 ARG 311 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 3k5pA1 ARG 311 HD3 -0.07 0.00 -0.03 -0.04 3.22 3.08 3k5pA1 LYS 312 H -0.34 0.46 -0.22 -0.55 8.42 7.77 3k5pA1 LYS 312 HA -0.33 0.02 0.35 -0.75 4.32 3.60 3k5pA1 LYS 312 HB2 -0.46 0.13 0.12 -0.04 1.87 1.63 3k5pA1 LYS 312 HB3 -1.11 0.01 -0.05 -0.04 1.79 0.60 3k5pA1 LYS 312 HG2 -0.18 0.08 0.08 -0.04 1.46 1.39 3k5pA1 LYS 312 HG3 -0.08 0.01 0.01 -0.04 1.46 1.37 3k5pA1 LYS 312 HD2 -0.07 0.12 -0.02 -0.04 1.69 1.68 3k5pA1 LYS 312 HD3 -0.12 -0.08 -0.04 -0.04 1.68 1.40 3k5pA1 LYS 312 HE2 0.01 -0.10 -0.02 -0.04 2.99 2.84 3k5pA1 LYS 312 HE3 0.07 -0.02 0.02 -0.04 2.99 3.02 3k5pA1 LEU 313 H -0.38 0.45 -0.20 -0.55 8.37 7.69 3k5pA1 LEU 313 HA -0.28 0.08 0.35 -0.75 4.35 3.75 3k5pA1 LEU 313 HB2 -0.09 0.02 0.07 -0.04 1.64 1.59 3k5pA1 LEU 313 HB3 0.10 0.00 -0.11 -0.04 1.64 1.60 3k5pA1 LEU 313 HG -0.19 0.16 -0.01 -0.04 1.64 1.55 3k5pA1 LEU 313 HD13 0.27 -0.05 -0.18 -0.04 0.93 0.92 3k5pA1 LEU 313 HD23 0.09 0.01 -0.31 -0.04 0.89 0.65 3k5pA1 VAL 314 H -0.25 0.72 0.00 -0.55 8.24 8.16 3k5pA1 VAL 314 HA -0.21 0.07 0.52 -0.75 4.13 3.75 3k5pA1 VAL 314 HB -0.01 0.03 0.11 -0.04 2.12 2.21 3k5pA1 VAL 314 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.00 3k5pA1 VAL 314 HG23 -0.15 0.02 -0.04 -0.04 0.95 0.74 3k5pA1 GLU 315 H -0.11 0.57 -0.18 -0.55 8.60 8.34 3k5pA1 GLU 315 HA 0.03 0.00 0.39 -0.75 4.29 3.95 3k5pA1 GLU 315 HB2 -0.02 0.00 0.07 -0.04 2.09 2.10 3k5pA1 GLU 315 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 3k5pA1 GLU 315 HG2 0.05 -0.03 -0.17 -0.04 2.34 2.14 3k5pA1 GLU 315 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 3k5pA1 TYR 316 H -0.06 0.59 -0.14 -0.55 8.29 8.13 3k5pA1 TYR 316 HA 0.04 0.00 0.44 -0.75 4.56 4.28 3k5pA1 TYR 316 HB2 -0.11 0.09 0.08 -0.04 3.06 3.08 3k5pA1 TYR 316 HB3 -0.11 0.01 0.10 -0.04 2.98 2.94 3k5pA1 TYR 316 HD2 0.09 0.04 -0.32 -0.04 7.15 6.92 3k5pA1 TYR 316 HE2 -0.05 0.08 -0.11 -0.04 6.85 6.72 3k5pA1 SER 317 H 0.01 0.50 -0.18 -0.55 8.46 8.25 3k5pA1 SER 317 HA -0.16 0.09 0.30 -0.75 4.49 3.97 3k5pA1 SER 317 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 3k5pA1 SER 317 HB3 -0.05 0.02 0.17 -0.04 3.93 4.03 3k5pA1 ASP 318 H 0.10 0.57 -0.06 -0.55 8.40 8.46 3k5pA1 ASP 318 HA 0.41 0.03 0.49 -0.75 4.63 4.80 3k5pA1 ASP 318 HB2 0.11 0.02 0.18 -0.04 2.71 2.98 3k5pA1 ASP 318 HB3 0.13 -0.05 -0.02 -0.04 2.70 2.72 3k5pA1 VAL 319 H 0.04 0.52 -0.01 -0.55 8.24 8.24 3k5pA1 VAL 319 HA 0.05 0.27 0.99 -0.75 4.13 4.68 3k5pA1 VAL 319 HB 0.06 0.03 0.14 -0.04 2.12 2.30 3k5pA1 VAL 319 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 3k5pA1 VAL 319 HG23 0.06 -0.05 0.00 -0.04 0.95 0.92 3k5pA1 GLY 320 H -0.10 0.50 -0.02 -0.55 8.43 8.27 3k5pA1 GLY 320 HA2 -0.24 0.18 0.31 -0.51 4.01 3.75 3k5pA1 GLY 320 HA3 0.11 0.00 0.27 -0.51 4.01 3.88 3k5pA1 SER 321 H 0.13 0.10 -0.37 -0.55 8.46 7.78 3k5pA1 SER 321 HA 0.20 0.19 0.57 -0.75 4.49 4.69 3k5pA1 SER 321 HB2 0.11 -0.06 -0.07 -0.04 3.95 3.89 3k5pA1 SER 321 HB3 0.12 -0.10 0.09 -0.04 3.93 3.99 3k5pA1 THR 322 H 0.23 0.49 0.37 -0.55 8.28 8.83 3k5pA1 THR 322 HA 0.38 0.22 0.81 -0.75 4.39 5.04 3k5pA1 THR 322 HB 0.05 -0.10 0.11 -0.04 4.32 4.33 3k5pA1 THR 322 HG23 -0.03 0.08 -0.15 -0.04 1.22 1.08 3k5pA1 VAL 323 H 0.15 0.18 0.02 -0.55 8.24 8.03 3k5pA1 VAL 323 HA 0.08 0.02 0.55 -0.75 4.13 4.02 3k5pA1 VAL 323 HB 0.10 0.02 0.04 -0.04 2.12 2.23 3k5pA1 VAL 323 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 3k5pA1 VAL 323 HG23 0.08 0.03 -0.20 -0.04 0.95 0.81 3k5pA1 GLY 324 H 0.06 0.15 0.16 -0.55 8.43 8.26 3k5pA1 GLY 324 HA2 0.05 -0.07 0.32 -0.51 4.01 3.80 3k5pA1 GLY 324 HA3 0.13 0.13 0.69 -0.51 4.01 4.46 3k5pA1 ALA 325 H -0.01 0.50 -0.38 -0.55 8.40 7.96 3k5pA1 ALA 325 HA -0.64 0.10 0.59 -0.75 4.34 3.63 3k5pA1 ALA 325 HB3 -0.60 0.00 0.04 -0.04 1.41 0.80 3k5pA1 VAL 326 H -0.25 0.61 0.39 -0.55 8.24 8.44 3k5pA1 VAL 326 HA -0.09 0.14 0.61 -0.75 4.13 4.04 3k5pA1 VAL 326 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 3k5pA1 VAL 326 HG13 -0.09 0.00 0.04 -0.04 0.97 0.88 3k5pA1 VAL 326 HG23 -0.10 0.05 -0.07 -0.04 0.95 0.78 3k5pA1 ASN 327 H -0.15 0.09 -0.17 -0.55 8.53 7.76 3k5pA1 ASN 327 HA -0.05 0.18 0.86 -0.75 4.76 5.00 3k5pA1 ASN 327 HB2 -0.04 0.04 0.10 -0.04 2.88 2.93 3k5pA1 ASN 327 HB3 -0.07 -0.08 -0.12 -0.04 2.79 2.48 3k5pA1 ASN 327 HD21 -0.17 0.48 0.02 -0.04 7.03 7.32 3k5pA1 ASN 327 HD22 -0.08 0.22 0.15 -0.04 7.74 7.99 3k5pA1 PHE 328 H -0.02 0.32 -0.16 -0.55 8.34 7.93 3k5pA1 PHE 328 HA -0.16 0.19 0.83 -0.75 4.62 4.73 3k5pA1 PHE 328 HB2 -0.33 -0.25 -0.30 -0.04 3.15 2.23 3k5pA1 PHE 328 HB3 -0.28 0.10 -0.18 -0.04 3.06 2.67 3k5pA1 PHE 328 HD2 -0.30 0.08 -0.15 -0.04 7.28 6.87 3k5pA1 PHE 328 HE2 -0.76 0.03 -0.10 -0.04 7.38 6.50 3k5pA1 PHE 328 HZ -0.31 0.06 -0.08 -0.04 7.32 6.95 3k5pA1 PRO 329 HA -0.06 -0.01 0.39 -0.51 4.44 4.25 3k5pA1 PRO 329 HB2 -0.06 0.08 -0.11 -0.04 2.28 2.15 3k5pA1 PRO 329 HB3 -0.07 -0.06 -0.32 -0.04 2.02 1.53 3k5pA1 PRO 329 HG2 -0.34 0.12 -0.14 -0.04 2.03 1.62 3k5pA1 PRO 329 HG3 -0.22 -0.06 -0.20 -0.04 2.03 1.51 3k5pA1 PRO 329 HD2 -1.51 0.18 0.08 -0.04 3.68 2.38 3k5pA1 PRO 329 HD3 -0.60 0.08 0.09 -0.04 3.65 3.18 3k5pA1 GLN 330 H -0.01 0.09 0.12 -0.55 8.47 8.12 3k5pA1 GLN 330 HA 0.05 0.18 0.21 -0.75 4.36 4.05 3k5pA1 GLN 330 HB2 0.03 -0.01 0.18 -0.04 2.15 2.31 3k5pA1 GLN 330 HB3 0.04 -0.09 0.01 -0.04 2.02 1.94 3k5pA1 GLN 330 HG2 0.01 0.03 0.13 -0.04 2.40 2.53 3k5pA1 GLN 330 HG3 0.03 -0.04 0.08 -0.04 2.39 2.41 3k5pA1 GLN 330 HE21 -0.03 0.18 0.14 -0.04 6.97 7.23 3k5pA1 GLN 330 HE22 -0.00 0.35 0.02 -0.04 7.69 8.02 3k5pA1 VAL 331 H 0.06 0.16 0.09 -0.55 8.24 8.00 3k5pA1 VAL 331 HA -0.92 0.17 0.85 -0.75 4.13 3.48 3k5pA1 VAL 331 HB 0.07 0.07 0.00 -0.04 2.12 2.22 3k5pA1 VAL 331 HG13 -0.46 -0.00 -0.18 -0.04 0.97 0.29 3k5pA1 VAL 331 HG23 -0.35 0.03 -0.37 -0.04 0.95 0.22 3k5pA1 GLN 332 H -0.18 0.35 0.14 -0.55 8.47 8.23 3k5pA1 GLN 332 HA 0.08 0.13 0.57 -0.75 4.36 4.39 3k5pA1 GLN 332 HB2 0.09 -0.09 -0.15 -0.04 2.15 1.96 3k5pA1 GLN 332 HB3 0.16 0.02 -0.02 -0.04 2.02 2.14 3k5pA1 GLN 332 HG2 0.09 0.05 -0.14 -0.04 2.40 2.35 3k5pA1 GLN 332 HG3 0.08 0.03 0.05 -0.04 2.39 2.51 3k5pA1 GLN 332 HE21 0.07 -0.03 -0.06 -0.04 6.97 6.91 3k5pA1 GLN 332 HE22 0.10 0.03 -0.08 -0.04 7.69 7.69 3k5pA1 LEU 333 H 0.10 0.28 -0.02 -0.55 8.37 8.18 3k5pA1 LEU 333 HA 0.15 0.13 0.66 -0.75 4.35 4.53 3k5pA1 LEU 333 HB2 0.17 -0.03 -0.31 -0.04 1.64 1.42 3k5pA1 LEU 333 HB3 0.08 0.05 -0.11 -0.04 1.64 1.62 3k5pA1 LEU 333 HG 0.07 0.18 -0.24 -0.04 1.64 1.61 3k5pA1 LEU 333 HD13 0.10 -0.03 -0.11 -0.04 0.93 0.85 3k5pA1 LEU 333 HD23 0.06 0.00 -0.31 -0.04 0.89 0.60 3k5pA1 PRO 334 HA 0.05 0.04 0.37 -0.51 4.44 4.39 3k5pA1 PRO 334 HB2 0.03 0.02 0.04 -0.04 2.28 2.33 3k5pA1 PRO 334 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 3k5pA1 PRO 334 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 3k5pA1 PRO 334 HG3 0.05 -0.00 0.04 -0.04 2.03 2.07 3k5pA1 PRO 334 HD2 0.06 0.10 0.13 -0.04 3.68 3.93 3k5pA1 PRO 334 HD3 0.08 0.10 0.11 -0.04 3.65 3.90 3k5pA1 PRO 335 HA 0.05 0.13 0.63 -0.51 4.44 4.74 3k5pA1 PRO 335 HB2 0.04 -0.04 -0.03 -0.04 2.28 2.20 3k5pA1 PRO 335 HB3 0.05 0.13 0.08 -0.04 2.02 2.24 3k5pA1 PRO 335 HG2 0.04 -0.04 0.05 -0.04 2.03 2.04 3k5pA1 PRO 335 HG3 0.05 0.14 0.07 -0.04 2.03 2.25 3k5pA1 PRO 335 HD2 0.04 0.02 0.19 -0.04 3.68 3.89 3k5pA1 PRO 335 HD3 0.05 0.08 0.18 -0.04 3.65 3.92 3k5pA1 ARG 336 H 0.04 0.23 0.14 -0.55 8.46 8.32 3k5pA1 ARG 336 HA 0.03 0.17 0.84 -0.75 4.34 4.63 3k5pA1 ARG 336 HB2 0.04 0.06 0.07 -0.04 1.90 2.03 3k5pA1 ARG 336 HB3 0.03 -0.09 0.04 -0.04 1.80 1.74 3k5pA1 ARG 336 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.61 3k5pA1 ARG 336 HG3 0.03 0.07 -0.29 -0.04 1.67 1.44 3k5pA1 ARG 336 HD2 0.04 -0.02 -0.08 -0.04 3.22 3.11 3k5pA1 ARG 336 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 3k5pA1 PRO 337 HA 0.02 0.14 0.48 -0.51 4.44 4.58 3k5pA1 PRO 337 HB2 0.01 0.00 0.05 -0.04 2.28 2.31 3k5pA1 PRO 337 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3k5pA1 PRO 337 HG2 0.02 0.01 0.03 -0.04 2.03 2.05 3k5pA1 PRO 337 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 3k5pA1 PRO 337 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 3k5pA1 PRO 337 HD3 0.02 0.16 0.18 -0.04 3.65 3.96 3k5pA1 THR 338 H 0.03 0.06 -0.24 -0.55 8.28 7.58 3k5pA1 THR 338 HA 0.02 0.25 0.97 -0.75 4.39 4.88 3k5pA1 THR 338 HB 0.03 -0.06 0.15 -0.04 4.32 4.40 3k5pA1 THR 338 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 3k5pA1 GLY 339 H 0.03 0.03 0.17 -0.55 8.43 8.11 3k5pA1 GLY 339 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 3k5pA1 GLY 339 HA3 0.07 0.18 0.62 -0.51 4.01 4.37 3k5pA1 THR 340 H 0.11 0.49 0.37 -0.55 8.28 8.71 3k5pA1 THR 340 HA -0.05 0.19 0.94 -0.75 4.39 4.73 3k5pA1 THR 340 HB -0.34 0.04 -0.02 -0.04 4.32 3.96 3k5pA1 THR 340 HG23 -0.04 0.00 -0.21 -0.04 1.22 0.94 3k5pA1 ARG 341 H -0.15 0.30 0.27 -0.55 8.46 8.32 3k5pA1 ARG 341 HA 0.14 0.28 1.22 -0.75 4.34 5.23 3k5pA1 ARG 341 HB2 0.03 -0.05 -0.00 -0.04 1.90 1.84 3k5pA1 ARG 341 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 3k5pA1 ARG 341 HG2 0.04 0.00 -0.22 -0.04 1.67 1.46 3k5pA1 ARG 341 HG3 0.07 -0.03 -0.08 -0.04 1.67 1.58 3k5pA1 ARG 341 HD2 0.05 -0.09 -0.04 -0.04 3.22 3.10 3k5pA1 ARG 341 HD3 0.03 0.11 -0.07 -0.04 3.22 3.25 3k5pA1 PHE 342 H 0.34 0.70 0.42 -0.55 8.34 9.24 3k5pA1 PHE 342 HA 0.07 0.27 1.10 -0.75 4.62 5.30 3k5pA1 PHE 342 HB2 0.19 -0.09 -0.01 -0.04 3.15 3.19 3k5pA1 PHE 342 HB3 0.18 0.09 -0.01 -0.04 3.06 3.28 3k5pA1 PHE 342 HD2 0.13 0.08 -0.17 -0.04 7.28 7.27 3k5pA1 PHE 342 HE2 0.05 0.00 -0.15 -0.04 7.38 7.25 3k5pA1 PHE 342 HZ -0.00 -0.12 -0.09 -0.04 7.32 7.06 3k5pA1 MET 343 H 0.20 0.62 0.39 -0.55 8.47 9.13 3k5pA1 MET 343 HA 0.13 0.30 0.89 -0.75 4.52 5.09 3k5pA1 MET 343 HB2 0.36 0.00 0.07 -0.04 2.15 2.54 3k5pA1 MET 343 HB3 0.14 0.01 -0.01 -0.04 2.03 2.13 3k5pA1 MET 343 HG2 0.12 0.06 -0.09 -0.04 2.63 2.69 3k5pA1 MET 343 HG3 0.12 0.05 0.09 -0.04 2.56 2.78 3k5pA1 MET 343 HE3 0.22 0.03 -0.08 -0.04 2.10 2.22 3k5pA1 HIS 344 H 0.24 0.48 0.31 -0.55 8.41 8.89 3k5pA1 HIS 344 HA 0.20 0.25 1.02 -0.75 4.63 5.34 3k5pA1 HIS 344 HB2 0.19 -0.02 -0.23 -0.04 3.26 3.17 3k5pA1 HIS 344 HB3 0.20 -0.11 0.07 -0.04 3.20 3.32 3k5pA1 HIS 344 HD2 0.13 -0.05 -0.15 -0.04 6.97 6.86 3k5pA1 HIS 344 HE1 0.11 -0.05 -0.15 -0.04 7.75 7.62 3k5pA1 VAL 345 H -0.03 0.92 0.46 -0.55 8.24 9.04 3k5pA1 VAL 345 HA 0.08 0.25 1.18 -0.75 4.13 4.89 3k5pA1 VAL 345 HB 0.05 -0.06 0.23 -0.04 2.12 2.29 3k5pA1 VAL 345 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 3k5pA1 VAL 345 HG23 0.24 0.02 -0.01 -0.04 0.95 1.16 3k5pA1 HIS 346 H -0.41 0.58 0.41 -0.55 8.41 8.45 3k5pA1 HIS 346 HA 0.01 0.08 1.04 -0.75 4.63 5.01 3k5pA1 HIS 346 HB2 0.11 0.15 0.01 -0.04 3.26 3.49 3k5pA1 HIS 346 HB3 0.21 0.01 -0.16 -0.04 3.20 3.23 3k5pA1 HIS 346 HD2 0.06 0.14 -0.39 -0.04 6.97 6.73 3k5pA1 HIS 346 HE1 0.12 -0.04 -0.20 -0.04 7.75 7.59 3k5pA1 GLU 347 H 0.13 0.82 0.37 -0.55 8.60 9.37 3k5pA1 GLU 347 HA 0.05 0.21 0.82 -0.75 4.29 4.61 3k5pA1 GLU 347 HB2 0.08 -0.05 0.20 -0.04 2.09 2.28 3k5pA1 GLU 347 HB3 0.05 -0.05 0.06 -0.04 1.99 2.01 3k5pA1 GLU 347 HG2 0.02 0.05 0.13 -0.04 2.34 2.50 3k5pA1 GLU 347 HG3 0.04 0.14 0.13 -0.04 2.34 2.61 3k5pA1 ASN 348 H 0.06 0.24 0.00 -0.55 8.53 8.28 3k5pA1 ASN 348 HA 0.18 0.11 0.54 -0.75 4.76 4.83 3k5pA1 ASN 348 HB2 0.03 0.04 0.06 -0.04 2.88 2.98 3k5pA1 ASN 348 HB3 0.05 -0.05 0.03 -0.04 2.79 2.78 3k5pA1 ASN 348 HD21 -0.03 0.09 -0.46 -0.04 7.03 6.58 3k5pA1 ASN 348 HD22 -0.00 0.06 -0.36 -0.04 7.74 7.39 3k5pA1 ARG 349 H 0.07 0.52 -0.16 -0.55 8.46 8.34 3k5pA1 ARG 349 HA 0.02 0.14 0.63 -0.75 4.34 4.38 3k5pA1 ARG 349 HB2 0.00 0.01 0.03 -0.04 1.90 1.90 3k5pA1 ARG 349 HB3 0.01 0.04 -0.02 -0.04 1.80 1.80 3k5pA1 ARG 349 HG2 0.03 -0.03 -0.15 -0.04 1.67 1.48 3k5pA1 ARG 349 HG3 0.05 0.05 -0.08 -0.04 1.67 1.65 3k5pA1 ARG 349 HD2 0.02 0.15 -0.18 -0.04 3.22 3.17 3k5pA1 ARG 349 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3k5pA1 PRO 350 HA 0.00 -0.02 0.44 -0.51 4.44 4.35 3k5pA1 PRO 350 HB2 -0.00 0.02 0.09 -0.04 2.28 2.36 3k5pA1 PRO 350 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 3k5pA1 PRO 350 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 3k5pA1 PRO 350 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3k5pA1 PRO 350 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 3k5pA1 PRO 350 HD3 0.01 0.32 0.31 -0.04 3.65 4.26 3k5pA1 GLY 351 H -0.01 0.10 0.20 -0.55 8.43 8.17 3k5pA1 GLY 351 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.79 3k5pA1 GLY 351 HA3 -0.02 0.25 0.59 -0.51 4.01 4.32 3k5pA1 ILE 352 H -0.05 0.51 -0.20 -0.55 8.25 7.96 3k5pA1 ILE 352 HA -0.08 0.11 0.47 -0.75 4.18 3.93 3k5pA1 ILE 352 HB -0.10 0.13 0.08 -0.04 1.89 1.96 3k5pA1 ILE 352 HG12 -0.31 -0.06 -0.10 -0.04 1.49 0.98 3k5pA1 ILE 352 HG13 -0.10 -0.02 0.04 -0.04 1.21 1.09 3k5pA1 ILE 352 HG23 -0.30 0.01 -0.05 -0.04 0.93 0.55 3k5pA1 ILE 352 HD13 -0.04 0.06 -0.07 -0.04 0.88 0.79 3k5pA1 LEU 353 H -0.07 0.08 -0.14 -0.55 8.37 7.69 3k5pA1 LEU 353 HA -0.09 0.13 0.47 -0.75 4.35 4.10 3k5pA1 LEU 353 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.53 3k5pA1 LEU 353 HB3 -0.04 0.04 -0.07 -0.04 1.64 1.54 3k5pA1 LEU 353 HG -0.02 -0.00 -0.02 -0.04 1.64 1.56 3k5pA1 LEU 353 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 3k5pA1 LEU 353 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 3k5pA1 ASN 354 H -0.04 0.10 -0.32 -0.55 8.53 7.72 3k5pA1 ASN 354 HA -0.03 0.04 0.39 -0.75 4.76 4.42 3k5pA1 ASN 354 HB2 -0.03 0.18 0.11 -0.04 2.88 3.10 3k5pA1 ASN 354 HB3 -0.02 0.00 0.00 -0.04 2.79 2.74 3k5pA1 ASN 354 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 3k5pA1 ASN 354 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 3k5pA1 SER 355 H -0.04 0.42 -0.09 -0.55 8.46 8.20 3k5pA1 SER 355 HA -0.02 0.00 0.41 -0.75 4.49 4.12 3k5pA1 SER 355 HB2 -0.05 0.13 0.14 -0.04 3.95 4.12 3k5pA1 SER 355 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 3k5pA1 LEU 356 H -0.08 0.54 -0.21 -0.55 8.37 8.08 3k5pA1 LEU 356 HA -0.03 0.06 0.39 -0.75 4.35 4.02 3k5pA1 LEU 356 HB2 -0.10 0.03 0.15 -0.04 1.64 1.68 3k5pA1 LEU 356 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 3k5pA1 LEU 356 HG -0.25 0.05 -0.00 -0.04 1.64 1.39 3k5pA1 LEU 356 HD13 -0.25 -0.02 -0.17 -0.04 0.93 0.44 3k5pA1 LEU 356 HD23 -0.59 0.00 -0.05 -0.04 0.89 0.22 3k5pA1 MET 357 H -0.03 0.64 -0.05 -0.55 8.47 8.49 3k5pA1 MET 357 HA 0.01 -0.01 0.39 -0.75 4.52 4.15 3k5pA1 MET 357 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 3k5pA1 MET 357 HB3 -0.02 -0.06 0.02 -0.04 2.03 1.93 3k5pA1 MET 357 HG2 -0.05 0.24 0.06 -0.04 2.63 2.84 3k5pA1 MET 357 HG3 -0.05 -0.06 -0.02 -0.04 2.56 2.39 3k5pA1 MET 357 HE3 -0.19 0.02 -0.15 -0.04 2.10 1.75 3k5pA1 ASN 358 H 0.01 0.60 -0.21 -0.55 8.53 8.38 3k5pA1 ASN 358 HA 0.03 -0.04 0.43 -0.75 4.76 4.43 3k5pA1 ASN 358 HB2 -0.00 0.15 0.15 -0.04 2.88 3.14 3k5pA1 ASN 358 HB3 -0.01 -0.05 -0.00 -0.04 2.79 2.68 3k5pA1 ASN 358 HD21 -0.02 -0.08 -0.07 -0.04 7.03 6.83 3k5pA1 ASN 358 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.61 3k5pA1 VAL 359 H 0.05 0.55 -0.17 -0.55 8.24 8.12 3k5pA1 VAL 359 HA 0.09 -0.01 0.42 -0.75 4.13 3.88 3k5pA1 VAL 359 HB -0.01 0.14 0.14 -0.04 2.12 2.36 3k5pA1 VAL 359 HG13 -0.09 -0.02 -0.13 -0.04 0.97 0.68 3k5pA1 VAL 359 HG23 -0.00 0.06 -0.03 -0.04 0.95 0.93 3k5pA1 PHE 360 H 0.27 0.44 -0.15 -0.55 8.34 8.35 3k5pA1 PHE 360 HA -0.01 -0.03 0.40 -0.75 4.62 4.23 3k5pA1 PHE 360 HB2 -0.07 0.10 0.16 -0.04 3.15 3.30 3k5pA1 PHE 360 HB3 -0.06 0.12 -0.01 -0.04 3.06 3.07 3k5pA1 PHE 360 HD2 -0.16 0.15 -0.10 -0.04 7.28 7.14 3k5pA1 PHE 360 HE2 -0.52 -0.02 -0.15 -0.04 7.38 6.65 3k5pA1 PHE 360 HZ -1.24 0.02 -0.16 -0.04 7.32 5.90 3k5pA1 SER 361 H 0.13 0.61 0.01 -0.55 8.46 8.66 3k5pA1 SER 361 HA 0.02 -0.01 0.46 -0.75 4.49 4.20 3k5pA1 SER 361 HB2 0.04 0.08 0.11 -0.04 3.95 4.14 3k5pA1 SER 361 HB3 -0.03 -0.07 0.01 -0.04 3.93 3.81 3k5pA1 HIS 362 H 0.15 0.61 -0.14 -0.55 8.41 8.48 3k5pA1 HIS 362 HA -0.05 -0.05 0.36 -0.75 4.63 4.14 3k5pA1 HIS 362 HB2 -0.03 0.04 0.14 -0.04 3.26 3.38 3k5pA1 HIS 362 HB3 -0.02 0.21 0.15 -0.04 3.20 3.50 3k5pA1 HIS 362 HD2 -0.38 0.02 -0.08 -0.04 6.97 6.48 3k5pA1 HIS 362 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.62 3k5pA1 HIS 363 H 0.18 0.41 -0.36 -0.55 8.41 8.10 3k5pA1 HIS 363 HA -0.03 0.11 0.75 -0.75 4.63 4.70 3k5pA1 HIS 363 HB2 -0.07 0.05 0.07 -0.04 3.26 3.26 3k5pA1 HIS 363 HB3 -0.03 -0.10 0.15 -0.04 3.20 3.18 3k5pA1 HIS 363 HD2 0.02 0.40 0.02 -0.04 6.97 7.36 3k5pA1 HIS 363 HE1 0.03 -0.04 -0.09 -0.04 7.75 7.61 3k5pA1 HIS 364 H 0.08 0.75 -0.35 -0.55 8.41 8.34 3k5pA1 HIS 364 HA 0.03 0.03 0.32 -0.75 4.63 4.25 3k5pA1 HIS 364 HB2 0.00 0.09 -0.09 -0.04 3.26 3.22 3k5pA1 HIS 364 HB3 0.01 -0.10 0.20 -0.04 3.20 3.26 3k5pA1 HIS 364 HD2 -0.12 0.22 -0.13 -0.04 6.97 6.89 3k5pA1 HIS 364 HE1 -0.02 -0.06 0.00 -0.04 7.75 7.62 3k5pA1 ILE 365 H 0.14 0.60 -0.15 -0.55 8.25 8.29 3k5pA1 ILE 365 HA 0.13 0.10 0.84 -0.75 4.18 4.50 3k5pA1 ILE 365 HB 0.16 0.06 0.02 -0.04 1.89 2.09 3k5pA1 ILE 365 HG12 0.12 -0.06 -0.09 -0.04 1.49 1.42 3k5pA1 ILE 365 HG13 0.11 0.29 -0.31 -0.04 1.21 1.26 3k5pA1 ILE 365 HG23 0.26 -0.05 -0.17 -0.04 0.93 0.93 3k5pA1 ILE 365 HD13 0.02 -0.05 -0.23 -0.04 0.88 0.59 3k5pA1 ASN 366 H 0.10 0.10 0.11 -0.55 8.53 8.30 3k5pA1 ASN 366 HA 0.04 0.17 0.71 -0.75 4.76 4.92 3k5pA1 ASN 366 HB2 0.04 -0.05 0.05 -0.04 2.88 2.88 3k5pA1 ASN 366 HB3 0.02 0.08 -0.05 -0.04 2.79 2.80 3k5pA1 ASN 366 HD21 0.02 0.02 -0.16 -0.04 7.03 6.86 3k5pA1 ASN 366 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 3k5pA1 ILE 367 H -0.05 0.18 0.15 -0.55 8.25 7.98 3k5pA1 ILE 367 HA -0.07 0.16 0.87 -0.75 4.18 4.39 3k5pA1 ILE 367 HB -0.15 -0.04 0.12 -0.04 1.89 1.78 3k5pA1 ILE 367 HG12 -0.61 0.05 -0.13 -0.04 1.49 0.76 3k5pA1 ILE 367 HG13 -0.41 -0.05 -0.17 -0.04 1.21 0.54 3k5pA1 ILE 367 HG23 -0.13 0.02 -0.17 -0.04 0.93 0.61 3k5pA1 ILE 367 HD13 -0.68 -0.00 -0.07 -0.04 0.88 0.09 3k5pA1 ALA 368 H -0.00 0.65 0.38 -0.55 8.40 8.88 3k5pA1 ALA 368 HA -0.00 0.09 0.66 -0.75 4.34 4.33 3k5pA1 ALA 368 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 3k5pA1 SER 369 H -0.02 0.42 0.25 -0.55 8.46 8.57 3k5pA1 SER 369 HA -0.02 0.07 0.36 -0.75 4.49 4.15 3k5pA1 SER 369 HB2 0.01 -0.01 0.14 -0.04 3.95 4.04 3k5pA1 SER 369 HB3 0.00 0.16 0.06 -0.04 3.93 4.11 3k5pA1 GLN 370 H -0.01 0.30 0.24 -0.55 8.47 8.46 3k5pA1 GLN 370 HA 0.03 0.24 0.57 -0.75 4.36 4.45 3k5pA1 GLN 370 HB2 -0.02 0.04 0.05 -0.04 2.15 2.19 3k5pA1 GLN 370 HB3 -0.07 0.08 0.11 -0.04 2.02 2.10 3k5pA1 GLN 370 HG2 -0.05 -0.07 -0.20 -0.04 2.40 2.04 3k5pA1 GLN 370 HG3 -0.02 -0.03 -0.19 -0.04 2.39 2.12 3k5pA1 GLN 370 HE21 -0.07 -0.02 -0.09 -0.04 6.97 6.76 3k5pA1 GLN 370 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.49 3k5pA1 PHE 371 H 0.11 0.64 0.29 -0.55 8.34 8.82 3k5pA1 PHE 371 HA -0.02 0.08 0.85 -0.75 4.62 4.77 3k5pA1 PHE 371 HB2 -0.01 0.03 -0.13 -0.04 3.15 3.01 3k5pA1 PHE 371 HB3 -0.03 -0.03 0.08 -0.04 3.06 3.04 3k5pA1 PHE 371 HD2 0.01 0.27 -0.05 -0.04 7.28 7.47 3k5pA1 PHE 371 HE2 0.03 -0.00 0.02 -0.04 7.38 7.38 3k5pA1 PHE 371 HZ 0.03 -0.03 0.06 -0.04 7.32 7.34 3k5pA1 LEU 372 H 0.26 0.18 0.17 -0.55 8.37 8.43 3k5pA1 LEU 372 HA 0.07 0.39 1.11 -0.75 4.35 5.16 3k5pA1 LEU 372 HB2 0.08 -0.02 0.00 -0.04 1.64 1.67 3k5pA1 LEU 372 HB3 0.10 -0.04 0.13 -0.04 1.64 1.78 3k5pA1 LEU 372 HG 0.09 -0.00 -0.40 -0.04 1.64 1.29 3k5pA1 LEU 372 HD13 0.15 0.03 -0.18 -0.04 0.93 0.89 3k5pA1 LEU 372 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 3k5pA1 GLN 373 H 0.01 0.69 0.32 -0.55 8.47 8.94 3k5pA1 GLN 373 HA 0.12 0.12 0.64 -0.75 4.36 4.49 3k5pA1 GLN 373 HB2 0.05 0.07 -0.09 -0.04 2.15 2.14 3k5pA1 GLN 373 HB3 -0.05 -0.02 -0.12 -0.04 2.02 1.79 3k5pA1 GLN 373 HG2 0.04 -0.01 0.06 -0.04 2.40 2.45 3k5pA1 GLN 373 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 3k5pA1 GLN 373 HE21 0.13 -0.03 0.10 -0.04 6.97 7.14 3k5pA1 GLN 373 HE22 0.22 0.02 0.10 -0.04 7.69 7.99 3k5pA1 THR 374 H 0.02 0.24 0.23 -0.55 8.28 8.23 3k5pA1 THR 374 HA -0.07 0.26 1.13 -0.75 4.39 4.96 3k5pA1 THR 374 HB -0.01 0.16 0.10 -0.04 4.32 4.54 3k5pA1 THR 374 HG23 0.05 -0.04 -0.17 -0.04 1.22 1.03 3k5pA1 ASP 375 H -0.09 0.57 0.29 -0.55 8.40 8.62 3k5pA1 ASP 375 HA -0.04 0.17 0.62 -0.75 4.63 4.63 3k5pA1 ASP 375 HB2 -0.06 -0.09 0.20 -0.04 2.71 2.72 3k5pA1 ASP 375 HB3 -0.08 0.09 -0.05 -0.04 2.70 2.62 3k5pA1 GLY 376 H -0.04 0.13 0.15 -0.55 8.43 8.12 3k5pA1 GLY 376 HA2 -0.02 0.13 0.37 -0.51 4.01 3.98 3k5pA1 GLY 376 HA3 -0.02 0.01 0.35 -0.51 4.01 3.83 3k5pA1 GLU 377 H -0.07 -0.08 -0.22 -0.55 8.60 7.68 3k5pA1 GLU 377 HA -0.03 0.23 0.91 -0.75 4.29 4.64 3k5pA1 GLU 377 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.96 3k5pA1 GLU 377 HB3 -0.05 0.09 -0.03 -0.04 1.99 1.95 3k5pA1 GLU 377 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 3k5pA1 GLU 377 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.26 3k5pA1 VAL 378 H -0.13 -0.06 0.06 -0.55 8.24 7.56 3k5pA1 VAL 378 HA -0.09 0.34 1.09 -0.75 4.13 4.72 3k5pA1 VAL 378 HB -0.22 0.16 0.09 -0.04 2.12 2.12 3k5pA1 VAL 378 HG13 -0.11 0.03 -0.28 -0.04 0.97 0.57 3k5pA1 VAL 378 HG23 -0.56 -0.04 -0.13 -0.04 0.95 0.18 3k5pA1 GLY 379 H -0.27 0.76 0.33 -0.55 8.43 8.70 3k5pA1 GLY 379 HA2 -0.12 0.14 0.91 -0.51 4.01 4.43 3k5pA1 GLY 379 HA3 -0.21 -0.02 0.32 -0.51 4.01 3.59 3k5pA1 TYR 380 H -0.03 0.70 0.34 -0.55 8.29 8.75 3k5pA1 TYR 380 HA -0.09 0.31 1.08 -0.75 4.56 5.11 3k5pA1 TYR 380 HB2 -0.24 -0.02 -0.06 -0.04 3.06 2.71 3k5pA1 TYR 380 HB3 -0.12 -0.07 0.11 -0.04 2.98 2.87 3k5pA1 TYR 380 HD2 0.11 0.02 -0.05 -0.04 7.15 7.19 3k5pA1 TYR 380 HE2 0.19 0.01 -0.06 -0.04 6.85 6.96 3k5pA1 LEU 381 H 0.03 0.67 0.33 -0.55 8.37 8.85 3k5pA1 LEU 381 HA -0.09 0.28 1.11 -0.75 4.35 4.90 3k5pA1 LEU 381 HB2 0.16 -0.08 -0.08 -0.04 1.64 1.60 3k5pA1 LEU 381 HB3 0.17 0.05 0.14 -0.04 1.64 1.95 3k5pA1 LEU 381 HG 0.00 0.03 -0.38 -0.04 1.64 1.26 3k5pA1 LEU 381 HD13 0.02 0.00 -0.20 -0.04 0.93 0.70 3k5pA1 LEU 381 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 3k5pA1 VAL 382 H -0.15 0.54 0.34 -0.55 8.24 8.43 3k5pA1 VAL 382 HA -0.05 0.34 1.17 -0.75 4.13 4.84 3k5pA1 VAL 382 HB -0.08 -0.13 0.06 -0.04 2.12 1.93 3k5pA1 VAL 382 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 3k5pA1 VAL 382 HG23 -0.37 0.01 -0.13 -0.04 0.95 0.41 3k5pA1 MET 383 H 0.10 0.84 0.36 -0.55 8.47 9.22 3k5pA1 MET 383 HA 0.01 0.18 1.15 -0.75 4.52 5.10 3k5pA1 MET 383 HB2 0.06 -0.05 0.01 -0.04 2.15 2.13 3k5pA1 MET 383 HB3 -0.15 0.02 -0.09 -0.04 2.03 1.78 3k5pA1 MET 383 HG2 -0.16 -0.01 -0.14 -0.04 2.63 2.28 3k5pA1 MET 383 HG3 -0.04 -0.07 -0.58 -0.04 2.56 1.83 3k5pA1 MET 383 HE3 0.12 0.02 -0.25 -0.04 2.10 1.95 3k5pA1 GLU 384 H 0.03 0.52 0.32 -0.55 8.60 8.93 3k5pA1 GLU 384 HA 0.11 0.26 1.07 -0.75 4.29 4.98 3k5pA1 GLU 384 HB2 0.04 -0.10 0.17 -0.04 2.09 2.15 3k5pA1 GLU 384 HB3 0.05 0.02 0.02 -0.04 1.99 2.05 3k5pA1 GLU 384 HG2 0.06 -0.03 -0.13 -0.04 2.34 2.20 3k5pA1 GLU 384 HG3 0.05 0.09 -0.04 -0.04 2.34 2.40 3k5pA1 ALA 385 H 0.17 0.74 0.46 -0.55 8.40 9.23 3k5pA1 ALA 385 HA 0.07 0.17 1.11 -0.75 4.34 4.94 3k5pA1 ALA 385 HB3 0.29 -0.02 -0.11 -0.04 1.41 1.54 3k5pA1 ASP 386 H 0.12 0.34 0.28 -0.55 8.40 8.60 3k5pA1 ASP 386 HA 0.08 0.21 0.97 -0.75 4.63 5.15 3k5pA1 ASP 386 HB2 0.06 -0.01 0.19 -0.04 2.71 2.91 3k5pA1 ASP 386 HB3 0.06 0.02 0.04 -0.04 2.70 2.78 3k5pA1 GLY 387 H 0.20 0.02 -0.14 -0.55 8.43 7.96 3k5pA1 GLY 387 HA2 0.10 0.12 0.53 -0.51 4.01 4.25 3k5pA1 GLY 387 HA3 0.17 0.02 0.22 -0.51 4.01 3.91 3k5pA1 VAL 388 H 0.06 0.21 0.21 -0.55 8.24 8.17 3k5pA1 VAL 388 HA 0.03 0.22 0.60 -0.75 4.13 4.22 3k5pA1 VAL 388 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 3k5pA1 VAL 388 HG13 0.03 0.06 -0.15 -0.04 0.97 0.88 3k5pA1 VAL 388 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.89 3k5pA1 GLY 389 H -0.00 0.23 0.13 -0.55 8.43 8.24 3k5pA1 GLY 389 HA2 -0.01 0.13 0.37 -0.51 4.01 3.99 3k5pA1 GLY 389 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 3k5pA1 GLU 390 H 0.01 0.16 0.24 -0.55 8.60 8.46 3k5pA1 GLU 390 HA 0.00 0.07 0.34 -0.75 4.29 3.94 3k5pA1 GLU 390 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 3k5pA1 GLU 390 HB3 0.01 0.06 0.04 -0.04 1.99 2.05 3k5pA1 GLU 390 HG2 0.00 0.04 0.06 -0.04 2.34 2.40 3k5pA1 GLU 390 HG3 0.00 -0.06 0.09 -0.04 2.34 2.34 3k5pA1 ALA 391 H 0.02 0.19 0.02 -0.55 8.40 8.09 3k5pA1 ALA 391 HA 0.04 0.09 0.58 -0.75 4.34 4.30 3k5pA1 ALA 391 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 3k5pA1 SER 392 H 0.05 0.28 -0.39 -0.55 8.46 7.86 3k5pA1 SER 392 HA 0.20 0.04 0.41 -0.75 4.49 4.39 3k5pA1 SER 392 HB2 0.01 0.15 -0.15 -0.04 3.95 3.92 3k5pA1 SER 392 HB3 -0.01 0.05 -0.15 -0.04 3.93 3.78 3k5pA1 ASP 393 H 0.00 0.39 -0.11 -0.55 8.40 8.14 3k5pA1 ASP 393 HA -0.00 0.05 0.45 -0.75 4.63 4.37 3k5pA1 ASP 393 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 3k5pA1 ASP 393 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 3k5pA1 ALA 394 H -0.04 0.46 -0.27 -0.55 8.40 8.01 3k5pA1 ALA 394 HA -0.04 0.02 0.45 -0.75 4.34 4.02 3k5pA1 ALA 394 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 3k5pA1 VAL 395 H -0.29 0.48 -0.08 -0.55 8.24 7.80 3k5pA1 VAL 395 HA -0.61 0.04 0.46 -0.75 4.13 3.26 3k5pA1 VAL 395 HB -0.34 0.04 0.11 -0.04 2.12 1.89 3k5pA1 VAL 395 HG13 -1.30 -0.01 -0.24 -0.04 0.97 -0.62 3k5pA1 VAL 395 HG23 -0.63 0.00 -0.06 -0.04 0.95 0.22 3k5pA1 LEU 396 H 0.05 0.61 -0.20 -0.55 8.37 8.28 3k5pA1 LEU 396 HA 0.15 0.01 0.35 -0.75 4.35 4.11 3k5pA1 LEU 396 HB2 0.16 -0.01 0.03 -0.04 1.64 1.79 3k5pA1 LEU 396 HB3 0.05 0.13 0.15 -0.04 1.64 1.93 3k5pA1 LEU 396 HG 0.06 0.04 -0.30 -0.04 1.64 1.39 3k5pA1 LEU 396 HD13 0.16 0.02 -0.25 -0.04 0.93 0.82 3k5pA1 LEU 396 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.84 3k5pA1 GLN 397 H -0.01 0.53 -0.11 -0.55 8.47 8.33 3k5pA1 GLN 397 HA 0.03 0.03 0.31 -0.75 4.36 3.98 3k5pA1 GLU 398 H -0.04 0.46 -0.25 -0.55 8.60 8.23 3k5pA1 GLU 398 HA 0.03 0.03 0.47 -0.75 4.29 4.07 3k5pA1 GLU 398 HB2 0.05 0.04 0.10 -0.04 2.09 2.24 3k5pA1 GLU 398 HB3 -0.04 0.05 0.09 -0.04 1.99 2.05 3k5pA1 GLU 398 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 3k5pA1 GLU 398 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 3k5pA1 ILE 399 H -0.03 0.64 -0.06 -0.55 8.25 8.25 3k5pA1 ILE 399 HA 0.03 0.01 0.51 -0.75 4.18 3.98 3k5pA1 ILE 399 HB 0.02 -0.07 0.04 -0.04 1.89 1.84 3k5pA1 ILE 399 HG12 0.06 0.18 0.13 -0.04 1.49 1.82 3k5pA1 ILE 399 HG13 0.25 0.05 -0.13 -0.04 1.21 1.34 3k5pA1 ILE 399 HG23 -0.11 0.02 -0.00 -0.04 0.93 0.79 3k5pA1 ILE 399 HD13 0.22 -0.04 -0.12 -0.04 0.88 0.90 3k5pA1 ARG 400 H 0.09 0.54 -0.22 -0.55 8.46 8.32 3k5pA1 ARG 400 HA 0.11 0.00 0.46 -0.75 4.34 4.15 3k5pA1 ARG 400 HB2 0.06 0.20 0.10 -0.04 1.90 2.21 3k5pA1 ARG 400 HB3 0.05 -0.05 0.01 -0.04 1.80 1.78 3k5pA1 ARG 400 HG2 0.06 -0.08 0.05 -0.04 1.67 1.67 3k5pA1 ARG 400 HG3 0.09 0.09 0.02 -0.04 1.67 1.84 3k5pA1 ARG 400 HD2 0.05 -0.07 -0.09 -0.04 3.22 3.07 3k5pA1 ARG 400 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 3k5pA1 GLU 401 H 0.06 0.32 -0.58 -0.55 8.60 7.86 3k5pA1 GLU 401 HA 0.05 0.14 0.61 -0.75 4.29 4.33 3k5pA1 GLU 401 HB2 0.03 0.10 0.06 -0.04 2.09 2.24 3k5pA1 GLU 401 HB3 0.03 -0.12 0.11 -0.04 1.99 1.97 3k5pA1 GLU 401 HG2 0.03 -0.07 -0.03 -0.04 2.34 2.23 3k5pA1 GLU 401 HG3 0.04 0.25 0.00 -0.04 2.34 2.59 3k5pA1 ILE 402 H 0.11 0.32 -0.32 -0.55 8.25 7.80 3k5pA1 ILE 402 HA 0.03 0.01 0.46 -0.75 4.18 3.93 3k5pA1 ILE 402 HB 0.13 0.09 0.07 -0.04 1.89 2.14 3k5pA1 ILE 402 HG12 0.00 -0.06 -0.02 -0.04 1.49 1.37 3k5pA1 ILE 402 HG13 0.04 0.14 0.08 -0.04 1.21 1.42 3k5pA1 ILE 402 HG23 0.01 0.01 -0.09 -0.04 0.93 0.81 3k5pA1 ILE 402 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.65 3k5pA1 PRO 403 HA 0.04 0.07 0.44 -0.51 4.44 4.47 3k5pA1 PRO 403 HB2 0.02 -0.03 0.08 -0.04 2.28 2.30 3k5pA1 PRO 403 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3k5pA1 PRO 403 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 3k5pA1 PRO 403 HG3 0.02 0.09 0.12 -0.04 2.03 2.22 3k5pA1 PRO 403 HD2 0.01 0.01 0.21 -0.04 3.68 3.87 3k5pA1 PRO 403 HD3 0.02 0.20 0.29 -0.04 3.65 4.11 3k5pA1 GLY 404 H 0.04 0.17 0.19 -0.55 8.43 8.29 3k5pA1 GLY 404 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 3k5pA1 GLY 404 HA3 0.07 0.09 0.72 -0.51 4.01 4.37 3k5pA1 THR 405 H 0.08 0.43 -0.11 -0.55 8.28 8.13 3k5pA1 THR 405 HA 0.08 -0.02 0.59 -0.75 4.39 4.29 3k5pA1 THR 405 HB 0.06 0.10 0.07 -0.04 4.32 4.51 3k5pA1 THR 405 HG23 -0.20 -0.02 -0.16 -0.04 1.22 0.80 3k5pA1 ILE 406 H -0.03 0.65 0.53 -0.55 8.25 8.85 3k5pA1 ILE 406 HA 0.01 0.10 0.84 -0.75 4.18 4.37 3k5pA1 ILE 406 HB -0.00 -0.06 -0.09 -0.04 1.89 1.70 3k5pA1 ILE 406 HG12 0.01 0.05 -0.01 -0.04 1.49 1.50 3k5pA1 ILE 406 HG13 0.03 -0.05 -0.14 -0.04 1.21 1.01 3k5pA1 ILE 406 HG23 0.01 0.00 -0.34 -0.04 0.93 0.56 3k5pA1 ILE 406 HD13 -0.01 -0.02 -0.20 -0.04 0.88 0.60 3k5pA1 ARG 407 H -0.07 0.35 0.39 -0.55 8.46 8.58 3k5pA1 ARG 407 HA -0.00 0.11 0.34 -0.75 4.34 4.03 3k5pA1 ARG 407 HB2 0.04 -0.01 0.15 -0.04 1.90 2.03 3k5pA1 ARG 407 HB3 0.02 0.22 0.07 -0.04 1.80 2.07 3k5pA1 ARG 407 HG2 0.04 -0.12 -0.06 -0.04 1.67 1.50 3k5pA1 ARG 407 HG3 0.07 -0.13 -0.22 -0.04 1.67 1.35 3k5pA1 ARG 407 HD2 0.06 0.06 0.05 -0.04 3.22 3.36 3k5pA1 ARG 407 HD3 0.06 -0.04 -0.02 -0.04 3.22 3.18 3k5pA1 ALA 408 H 0.04 0.35 0.25 -0.55 8.40 8.50 3k5pA1 ALA 408 HA 0.12 0.15 0.69 -0.75 4.34 4.54 3k5pA1 ALA 408 HB3 0.17 0.01 0.05 -0.04 1.41 1.59 3k5pA1 ARG 409 H 0.13 0.42 0.32 -0.55 8.46 8.78 3k5pA1 ARG 409 HA 0.04 0.04 0.50 -0.75 4.34 4.16 3k5pA1 ARG 409 HB2 -0.03 0.04 0.22 -0.04 1.90 2.09 3k5pA1 ARG 409 HB3 0.02 0.10 0.08 -0.04 1.80 1.96 3k5pA1 ARG 409 HG2 0.04 -0.10 -0.11 -0.04 1.67 1.46 3k5pA1 ARG 409 HG3 -0.02 0.07 -0.16 -0.04 1.67 1.51 3k5pA1 ARG 409 HD2 -0.04 0.03 0.02 -0.04 3.22 3.19 3k5pA1 ARG 409 HD3 0.01 0.01 -0.03 -0.04 3.22 3.18 3k5pA1 LEU 410 H -0.08 0.09 0.18 -0.55 8.37 8.01 3k5pA1 LEU 410 HA -0.30 0.19 0.95 -0.75 4.35 4.43 3k5pA1 LEU 410 HB2 -0.18 -0.03 0.13 -0.04 1.64 1.52 3k5pA1 LEU 410 HB3 -0.28 0.08 0.08 -0.04 1.64 1.48 3k5pA1 LEU 410 HG -0.17 -0.04 -0.00 -0.04 1.64 1.39 3k5pA1 LEU 410 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.61 3k5pA1 LEU 410 HD23 -0.89 0.01 0.00 -0.04 0.89 -0.03 3k5pA1 LEU 411 H -0.24 0.52 0.38 -0.55 8.37 8.49 3k5pA1 LEU 411 HA -0.21 0.22 0.87 -0.75 4.35 4.47 3k5pA1 LEU 411 HB2 -0.05 -0.08 -0.11 -0.04 1.64 1.36 3k5pA1 LEU 411 HB3 -0.03 0.19 0.12 -0.04 1.64 1.88 3k5pA1 LEU 411 HG -0.05 -0.08 -0.62 -0.04 1.64 0.85 3k5pA1 LEU 411 HD13 0.04 -0.02 -0.45 -0.04 0.93 0.45 3k5pA1 LEU 411 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 3k5pA1 TYR 412 H -0.03 0.56 0.24 -0.55 8.29 8.52 3k5pA1 TYR 412 HA -0.04 0.10 0.53 -0.75 4.56 4.40 3k5pA1 TYR 412 HB2 -0.00 0.07 0.12 -0.04 3.06 3.20 3k5pA1 TYR 412 HB3 -0.01 -0.05 0.08 -0.04 2.98 2.96 3k5pA1 TYR 412 HD2 -0.01 0.02 0.10 -0.04 7.15 7.22 3k5pA1 TYR 412 HE2 -0.04 -0.00 -0.03 -0.04 6.85 6.74