============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 5 1.000 1.405 36.801 -3.680 -99.200 -91.000 PHE 8 1.000 10.374 33.537 -2.412 -99.200 -91.000 TYR 10 0.840 7.637 25.296 4.722 -99.200 -91.000 PHE 11 1.000 13.051 32.428 1.498 -99.200 -91.000 PHE 12 1.000 12.951 34.509 7.057 -99.200 -91.000 TYR 23 0.840 17.604 19.963 11.421 -99.200 -91.000 TYR 33 0.840 17.962 32.278 20.923 -99.200 -91.000 TYR 45 0.840 2.336 24.556 5.461 -99.200 -91.000 TYR 70 0.840 11.483 24.742 19.418 -99.200 -91.000 TYR 78 0.840 16.563 32.322 7.048 -99.200 -91.000 PHE 81 1.000 18.893 29.205 -0.149 -99.200 -91.000 HIS 92 0.900 11.101 33.328 -15.886 -99.200 -91.000 TYR 105 0.840 1.592 41.226 -5.223 -99.200 -91.000 PHE 116 1.000 -5.947 34.480 -16.425 -99.200 -91.000 PHE 172 1.000 -11.634 33.634 -5.429 -99.200 -91.000 TYR 208 0.840 -18.265 53.625 3.296 -99.200 -91.000 TYR 222 0.840 -8.743 45.418 1.222 -99.200 -91.000 TYR 231 0.840 -7.406 47.718 -3.059 -99.200 -91.000 HIS 243 0.900 18.591 46.447 1.068 -99.200 -91.000 TYR 246 0.840 21.213 51.982 10.957 -99.200 -91.000 TYR 251 0.840 33.873 64.197 18.835 -99.200 -91.000 TYR 262 0.840 32.087 60.489 10.876 -99.200 -91.000 TYR 271 0.840 20.784 57.237 -2.419 -99.200 -91.000 PHE 299 1.000 11.139 63.664 -0.991 -99.200 -91.000 HIS 301 0.900 8.452 63.103 -10.103 -99.200 -91.000 TYR 309 0.840 25.072 63.730 -0.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k1sA1 MET 1 HA 0.05 -0.18 0.25 -0.75 4.52 3.89 1k1sA1 MET 1 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 1k1sA1 MET 1 HB3 0.05 0.11 0.11 -0.04 2.03 2.26 1k1sA1 MET 1 HG2 0.06 0.02 -0.28 -0.04 2.63 2.40 1k1sA1 MET 1 HG3 0.04 -0.12 0.01 -0.04 2.56 2.45 1k1sA1 MET 1 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1k1sA1 ILE 2 H 0.07 -0.05 0.11 -0.55 8.25 7.83 1k1sA1 ILE 2 HA 0.18 0.29 0.91 -0.75 4.18 4.81 1k1sA1 ILE 2 HB 0.01 -0.21 -0.07 -0.04 1.89 1.58 1k1sA1 ILE 2 HG12 0.08 -0.08 -0.15 -0.04 1.49 1.30 1k1sA1 ILE 2 HG13 0.04 -0.02 -0.33 -0.04 1.21 0.85 1k1sA1 ILE 2 HG23 -0.17 0.02 -0.16 -0.04 0.93 0.59 1k1sA1 ILE 2 HD13 0.33 0.10 -0.36 -0.04 0.88 0.91 1k1sA1 VAL 3 H 0.12 0.68 0.20 -0.55 8.24 8.70 1k1sA1 VAL 3 HA 0.08 0.34 1.20 -0.75 4.13 5.00 1k1sA1 VAL 3 HB 0.13 0.11 -0.24 -0.04 2.12 2.07 1k1sA1 VAL 3 HG13 0.23 -0.04 -0.31 -0.04 0.97 0.80 1k1sA1 VAL 3 HG23 0.09 -0.02 -0.25 -0.04 0.95 0.74 1k1sA1 ILE 4 H 0.08 0.60 0.38 -0.55 8.25 8.77 1k1sA1 ILE 4 HA 0.04 0.35 1.12 -0.75 4.18 4.93 1k1sA1 ILE 4 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 1k1sA1 ILE 4 HG12 -0.06 0.07 -0.12 -0.04 1.49 1.35 1k1sA1 ILE 4 HG13 -0.02 -0.11 -0.32 -0.04 1.21 0.73 1k1sA1 ILE 4 HG23 -0.03 0.00 -0.20 -0.04 0.93 0.66 1k1sA1 ILE 4 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.71 1k1sA1 PHE 5 H 0.12 0.78 0.36 -0.55 8.34 9.06 1k1sA1 PHE 5 HA -0.27 0.27 1.10 -0.75 4.62 4.96 1k1sA1 PHE 5 HB2 -0.16 -0.09 -0.10 -0.04 3.15 2.75 1k1sA1 PHE 5 HB3 -0.09 0.06 -0.01 -0.04 3.06 2.97 1k1sA1 PHE 5 HD2 -0.78 0.06 -0.09 -0.04 7.28 6.42 1k1sA1 PHE 5 HE2 -0.30 -0.04 -0.09 -0.04 7.38 6.91 1k1sA1 PHE 5 HZ -0.12 -0.04 -0.06 -0.04 7.32 7.06 1k1sA1 VAL 6 H -0.59 0.50 0.28 -0.55 8.24 7.88 1k1sA1 VAL 6 HA -0.29 0.32 1.03 -0.75 4.13 4.43 1k1sA1 VAL 6 HB -0.14 -0.07 -0.00 -0.04 2.12 1.87 1k1sA1 VAL 6 HG13 0.03 0.00 -0.26 -0.04 0.97 0.70 1k1sA1 VAL 6 HG23 -0.08 0.02 -0.29 -0.04 0.95 0.56 1k1sA1 ASP 7 H -0.26 0.74 0.26 -0.55 8.40 8.60 1k1sA1 ASP 7 HA -0.45 0.30 1.07 -0.75 4.63 4.80 1k1sA1 ASP 7 HB2 -0.49 -0.03 -0.09 -0.04 2.71 2.05 1k1sA1 ASP 7 HB3 -0.10 0.00 0.10 -0.04 2.70 2.66 1k1sA1 PHE 8 H -0.33 0.45 0.21 -0.55 8.34 8.13 1k1sA1 PHE 8 HA -0.11 0.11 0.56 -0.75 4.62 4.43 1k1sA1 PHE 8 HB2 -0.29 -0.14 0.18 -0.04 3.15 2.86 1k1sA1 PHE 8 HB3 -0.09 0.07 0.02 -0.04 3.06 3.02 1k1sA1 PHE 8 HD2 -1.28 -0.09 -0.14 -0.04 7.28 5.74 1k1sA1 PHE 8 HE2 -0.33 0.04 -0.12 -0.04 7.38 6.93 1k1sA1 PHE 8 HZ -0.16 0.00 -0.16 -0.04 7.32 6.96 1k1sA1 ASP 9 H 0.05 0.43 0.37 -0.55 8.40 8.70 1k1sA1 ASP 9 HA 0.16 0.01 0.47 -0.75 4.63 4.51 1k1sA1 ASP 9 HB2 -0.08 0.12 0.18 -0.04 2.71 2.90 1k1sA1 ASP 9 HB3 0.34 -0.02 0.05 -0.04 2.70 3.03 1k1sA1 TYR 10 H 0.21 0.19 0.22 -0.55 8.29 8.37 1k1sA1 TYR 10 HA -0.03 0.04 0.33 -0.75 4.56 4.14 1k1sA1 TYR 10 HB2 -0.06 -0.11 0.04 -0.04 3.06 2.89 1k1sA1 TYR 10 HB3 -0.10 0.11 0.08 -0.04 2.98 3.03 1k1sA1 TYR 10 HD2 0.19 -0.12 -0.15 -0.04 7.15 7.03 1k1sA1 TYR 10 HE2 0.13 0.05 -0.08 -0.04 6.85 6.91 1k1sA1 PHE 11 H 0.14 0.30 -0.57 -0.55 8.34 7.66 1k1sA1 PHE 11 HA -0.11 0.16 0.19 -0.75 4.62 4.10 1k1sA1 PHE 11 HB2 0.08 0.12 0.01 -0.04 3.15 3.32 1k1sA1 PHE 11 HB3 -0.10 -0.16 0.05 -0.04 3.06 2.81 1k1sA1 PHE 11 HD2 0.21 -0.04 -0.08 -0.04 7.28 7.33 1k1sA1 PHE 11 HE2 0.19 0.05 -0.07 -0.04 7.38 7.51 1k1sA1 PHE 11 HZ 0.32 -0.01 -0.06 -0.04 7.32 7.53 1k1sA1 PHE 12 H -0.08 0.12 -0.08 -0.55 8.34 7.74 1k1sA1 PHE 12 HA -1.32 0.05 0.35 -0.75 4.62 2.95 1k1sA1 PHE 12 HB2 -0.28 -0.03 -0.01 -0.04 3.15 2.79 1k1sA1 PHE 12 HB3 -0.69 0.03 -0.03 -0.04 3.06 2.33 1k1sA1 PHE 12 HD2 -0.33 -0.02 -0.07 -0.04 7.28 6.82 1k1sA1 PHE 12 HE2 0.22 0.05 -0.05 -0.04 7.38 7.55 1k1sA1 PHE 12 HZ 0.15 0.02 -0.03 -0.04 7.32 7.42 1k1sA1 ALA 13 H 0.03 0.26 -0.27 -0.55 8.40 7.88 1k1sA1 ALA 13 HA 0.04 0.08 0.50 -0.75 4.34 4.20 1k1sA1 ALA 13 HB3 0.21 0.01 -0.09 -0.04 1.41 1.50 1k1sA1 GLN 14 H -0.11 0.51 -0.05 -0.55 8.47 8.28 1k1sA1 GLN 14 HA 0.08 0.02 0.43 -0.75 4.36 4.13 1k1sA1 GLN 14 HB2 -1.09 0.03 0.03 -0.04 2.15 1.08 1k1sA1 GLN 14 HB3 -0.30 0.08 0.04 -0.04 2.02 1.79 1k1sA1 GLN 14 HG2 -0.12 0.07 -0.03 -0.04 2.40 2.28 1k1sA1 GLN 14 HG3 -0.12 -0.05 0.09 -0.04 2.39 2.28 1k1sA1 GLN 14 HE21 -0.17 0.15 0.19 -0.04 6.97 7.10 1k1sA1 GLN 14 HE22 -0.52 0.37 0.05 -0.04 7.69 7.54 1k1sA1 VAL 15 H -0.29 0.42 -0.24 -0.55 8.24 7.58 1k1sA1 VAL 15 HA -0.36 0.17 0.50 -0.75 4.13 3.69 1k1sA1 VAL 15 HB -0.34 0.03 0.07 -0.04 2.12 1.84 1k1sA1 VAL 15 HG13 -0.80 -0.00 -0.16 -0.04 0.97 -0.03 1k1sA1 VAL 15 HG23 -0.91 0.05 -0.05 -0.04 0.95 0.01 1k1sA1 GLU 16 H -0.06 0.31 -0.15 -0.55 8.60 8.15 1k1sA1 GLU 16 HA 0.01 0.03 0.36 -0.75 4.29 3.94 1k1sA1 GLU 16 HB2 0.08 0.12 0.10 -0.04 2.09 2.35 1k1sA1 GLU 16 HB3 0.15 -0.00 0.02 -0.04 1.99 2.12 1k1sA1 GLU 16 HG2 0.13 0.10 0.14 -0.04 2.34 2.67 1k1sA1 GLU 16 HG3 0.12 -0.02 0.04 -0.04 2.34 2.43 1k1sA1 GLU 17 H 0.02 0.24 -0.61 -0.55 8.60 7.70 1k1sA1 GLU 17 HA 0.09 0.12 0.45 -0.75 4.29 4.20 1k1sA1 GLU 17 HB2 0.07 0.19 0.06 -0.04 2.09 2.37 1k1sA1 GLU 17 HB3 0.09 -0.04 0.01 -0.04 1.99 2.01 1k1sA1 GLU 17 HG2 0.16 -0.02 -0.12 -0.04 2.34 2.32 1k1sA1 GLU 17 HG3 0.15 0.28 0.03 -0.04 2.34 2.75 1k1sA1 VAL 18 H -0.04 0.30 -0.28 -0.55 8.24 7.68 1k1sA1 VAL 18 HA 0.01 0.07 0.55 -0.75 4.13 4.00 1k1sA1 VAL 18 HB -0.07 0.06 0.22 -0.04 2.12 2.29 1k1sA1 VAL 18 HG13 0.13 -0.00 0.04 -0.04 0.97 1.09 1k1sA1 VAL 18 HG23 -0.00 0.11 0.17 -0.04 0.95 1.18 1k1sA1 LEU 19 H -0.03 0.23 -0.34 -0.55 8.37 7.69 1k1sA1 LEU 19 HA 0.00 0.14 0.71 -0.75 4.35 4.45 1k1sA1 LEU 19 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 1k1sA1 LEU 19 HB3 -0.02 -0.06 0.11 -0.04 1.64 1.63 1k1sA1 LEU 19 HG -0.04 0.15 -0.07 -0.04 1.64 1.64 1k1sA1 LEU 19 HD13 -0.02 -0.04 -0.06 -0.04 0.93 0.77 1k1sA1 LEU 19 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 1k1sA1 ASN 20 H -0.06 0.14 -0.65 -0.55 8.53 7.41 1k1sA1 ASN 20 HA -0.21 0.11 0.69 -0.75 4.76 4.60 1k1sA1 ASN 20 HB2 -0.45 0.08 0.22 -0.04 2.88 2.68 1k1sA1 ASN 20 HB3 -1.08 -0.12 0.14 -0.04 2.79 1.69 1k1sA1 ASN 20 HD21 -0.00 -0.09 -0.05 -0.04 7.03 6.85 1k1sA1 ASN 20 HD22 0.03 0.10 0.02 -0.04 7.74 7.85 1k1sA1 PRO 21 HA 0.00 0.17 0.49 -0.51 4.44 4.59 1k1sA1 PRO 21 HB2 -0.02 -0.04 0.05 -0.04 2.28 2.22 1k1sA1 PRO 21 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 1k1sA1 PRO 21 HG2 -0.02 0.01 0.04 -0.04 2.03 2.02 1k1sA1 PRO 21 HG3 -0.01 0.15 0.07 -0.04 2.03 2.20 1k1sA1 PRO 21 HD2 -0.07 0.04 0.03 -0.04 3.68 3.65 1k1sA1 PRO 21 HD3 -0.05 0.18 -0.41 -0.04 3.65 3.33 1k1sA1 GLN 22 H -0.08 0.07 -0.34 -0.55 8.47 7.57 1k1sA1 GLN 22 HA 0.03 0.07 0.36 -0.75 4.36 4.08 1k1sA1 GLN 22 HB2 0.07 0.02 0.01 -0.04 2.15 2.20 1k1sA1 GLN 22 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.01 1k1sA1 GLN 22 HG2 -0.16 0.04 -0.08 -0.04 2.40 2.15 1k1sA1 GLN 22 HG3 -0.02 -0.00 -0.04 -0.04 2.39 2.29 1k1sA1 GLN 22 HE21 -0.27 0.07 0.07 -0.04 6.97 6.80 1k1sA1 GLN 22 HE22 -0.52 0.01 0.01 -0.04 7.69 7.16 1k1sA1 TYR 23 H -0.01 0.45 -0.17 -0.55 8.29 8.00 1k1sA1 TYR 23 HA 0.02 0.00 0.38 -0.75 4.56 4.20 1k1sA1 TYR 23 HB2 0.02 0.20 0.10 -0.04 3.06 3.34 1k1sA1 TYR 23 HB3 0.02 -0.11 -0.02 -0.04 2.98 2.83 1k1sA1 TYR 23 HD2 0.02 -0.01 -0.15 -0.04 7.15 6.97 1k1sA1 TYR 23 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1k1sA1 LYS 24 H 0.11 0.33 -0.27 -0.55 8.42 8.03 1k1sA1 LYS 24 HA 0.10 -0.14 0.41 -0.75 4.32 3.93 1k1sA1 LYS 24 HB2 0.06 0.00 0.19 -0.04 1.87 2.08 1k1sA1 LYS 24 HB3 0.05 0.26 0.25 -0.04 1.79 2.31 1k1sA1 LYS 24 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 1k1sA1 LYS 24 HG3 0.05 -0.02 -0.19 -0.04 1.46 1.26 1k1sA1 LYS 24 HD2 0.09 -0.10 0.07 -0.04 1.69 1.71 1k1sA1 LYS 24 HD3 0.08 0.02 0.02 -0.04 1.68 1.77 1k1sA1 LYS 24 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 1k1sA1 LYS 24 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 1k1sA1 GLY 25 H 0.06 0.04 0.22 -0.55 8.43 8.20 1k1sA1 GLY 25 HA2 0.03 -0.10 0.41 -0.51 4.01 3.84 1k1sA1 GLY 25 HA3 0.03 0.23 0.91 -0.51 4.01 4.68 1k1sA1 LYS 26 H 0.04 0.64 -0.07 -0.55 8.42 8.47 1k1sA1 LYS 26 HA -0.00 0.14 0.70 -0.75 4.32 4.40 1k1sA1 PRO 27 HA -0.08 -0.11 0.10 -0.51 4.44 3.85 1k1sA1 PRO 27 HB2 -0.07 -0.09 0.16 -0.04 2.28 2.24 1k1sA1 PRO 27 HB3 -0.07 0.04 0.03 -0.04 2.02 1.98 1k1sA1 PRO 27 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1k1sA1 PRO 27 HG3 -0.03 0.35 0.10 -0.04 2.03 2.42 1k1sA1 PRO 27 HD2 -0.03 0.14 0.12 -0.04 3.68 3.88 1k1sA1 PRO 27 HD3 -0.02 0.16 0.27 -0.04 3.65 4.02 1k1sA1 LEU 28 H -0.08 0.18 0.29 -0.55 8.37 8.22 1k1sA1 LEU 28 HA -0.18 0.30 0.68 -0.75 4.35 4.39 1k1sA1 LEU 28 HB2 -0.03 0.12 0.04 -0.04 1.64 1.73 1k1sA1 LEU 28 HB3 -0.01 -0.18 0.12 -0.04 1.64 1.53 1k1sA1 LEU 28 HG -0.01 -0.15 -0.23 -0.04 1.64 1.21 1k1sA1 LEU 28 HD13 -0.10 0.08 -0.02 -0.04 0.93 0.85 1k1sA1 LEU 28 HD23 0.12 0.01 -0.06 -0.04 0.89 0.92 1k1sA1 VAL 29 H -0.21 0.60 0.24 -0.55 8.24 8.32 1k1sA1 VAL 29 HA -0.13 0.08 0.98 -0.75 4.13 4.31 1k1sA1 VAL 29 HB -0.72 -0.01 -0.02 -0.04 2.12 1.32 1k1sA1 VAL 29 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.54 1k1sA1 VAL 29 HG23 -0.33 0.03 -0.43 -0.04 0.95 0.18 1k1sA1 VAL 30 H -0.01 0.21 0.05 -0.55 8.24 7.95 1k1sA1 VAL 30 HA 0.07 0.22 0.60 -0.75 4.13 4.26 1k1sA1 VAL 30 HB 0.09 -0.22 0.13 -0.04 2.12 2.08 1k1sA1 VAL 30 HG13 0.15 0.03 -0.13 -0.04 0.97 0.99 1k1sA1 VAL 30 HG23 0.04 -0.02 -0.26 -0.04 0.95 0.67 1k1sA1 SER 31 H 0.11 0.69 0.36 -0.55 8.46 9.08 1k1sA1 SER 31 HA 0.13 0.14 0.83 -0.75 4.49 4.84 1k1sA1 SER 31 HB2 0.26 0.11 -0.02 -0.04 3.95 4.26 1k1sA1 SER 31 HB3 0.24 -0.02 -0.05 -0.04 3.93 4.06 1k1sA1 VAL 32 H 0.15 0.28 0.17 -0.55 8.24 8.29 1k1sA1 VAL 32 HA -0.02 0.09 0.77 -0.75 4.13 4.22 1k1sA1 VAL 32 HB 0.08 0.02 0.11 -0.04 2.12 2.29 1k1sA1 VAL 32 HG13 0.04 -0.00 -0.01 -0.04 0.97 0.96 1k1sA1 VAL 32 HG23 0.10 -0.02 -0.24 -0.04 0.95 0.76 1k1sA1 TYR 33 H -0.30 0.17 0.15 -0.55 8.29 7.76 1k1sA1 TYR 33 HA 0.02 0.26 1.16 -0.75 4.56 5.26 1k1sA1 TYR 33 HB2 0.01 0.15 0.03 -0.04 3.06 3.22 1k1sA1 TYR 33 HB3 0.03 -0.16 -0.09 -0.04 2.98 2.72 1k1sA1 TYR 33 HD2 0.03 -0.02 -0.15 -0.04 7.15 6.97 1k1sA1 TYR 33 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1k1sA1 SER 34 H 0.24 0.61 0.33 -0.55 8.46 9.09 1k1sA1 SER 34 HA 0.09 0.08 0.41 -0.75 4.49 4.31 1k1sA1 SER 34 HB2 0.01 -0.22 0.20 -0.04 3.95 3.90 1k1sA1 SER 34 HB3 -0.03 0.24 -0.05 -0.04 3.93 4.05 1k1sA1 GLY 35 H 0.04 0.17 0.06 -0.55 8.43 8.15 1k1sA1 GLY 35 HA2 0.04 0.08 0.15 -0.51 4.01 3.76 1k1sA1 GLY 35 HA3 0.05 0.23 0.53 -0.51 4.01 4.31 1k1sA1 THR 39 HA -0.02 -0.03 0.17 -0.75 4.39 3.75 1k1sA1 THR 39 HB -0.11 -0.02 -0.02 -0.04 4.32 4.13 1k1sA1 THR 39 HG23 -0.25 -0.20 0.04 -0.04 1.22 0.77 1k1sA1 SER 40 H -0.01 0.05 0.02 -0.55 8.46 7.98 1k1sA1 SER 40 HA 0.02 0.01 0.45 -0.75 4.49 4.21 1k1sA1 SER 40 HB2 0.02 0.36 0.28 -0.04 3.95 4.57 1k1sA1 SER 40 HB3 0.05 -0.06 -0.04 -0.04 3.93 3.83 1k1sA1 GLY 41 H 0.05 0.24 0.23 -0.55 8.43 8.40 1k1sA1 GLY 41 HA2 0.11 0.22 0.56 -0.51 4.01 4.39 1k1sA1 GLY 41 HA3 0.18 -0.05 0.39 -0.51 4.01 4.02 1k1sA1 ALA 42 H 0.12 0.31 0.15 -0.55 8.40 8.43 1k1sA1 ALA 42 HA 0.07 -0.14 0.52 -0.75 4.34 4.03 1k1sA1 ALA 42 HB3 0.05 0.06 -0.20 -0.04 1.41 1.28 1k1sA1 VAL 43 H 0.05 0.67 0.05 -0.55 8.24 8.46 1k1sA1 VAL 43 HA 0.07 0.09 0.59 -0.75 4.13 4.12 1k1sA1 VAL 43 HB 0.02 0.05 0.16 -0.04 2.12 2.31 1k1sA1 VAL 43 HG13 -0.01 -0.01 -0.49 -0.04 0.97 0.42 1k1sA1 VAL 43 HG23 0.05 0.03 -0.13 -0.04 0.95 0.86 1k1sA1 ALA 44 H 0.07 0.62 0.32 -0.55 8.40 8.86 1k1sA1 ALA 44 HA 0.05 0.07 0.70 -0.75 4.34 4.41 1k1sA1 ALA 44 HB3 0.15 -0.01 -0.05 -0.04 1.41 1.47 1k1sA1 THR 45 H 0.04 0.50 0.25 -0.55 8.28 8.52 1k1sA1 THR 45 HA -0.04 0.19 0.67 -0.75 4.39 4.45 1k1sA1 THR 45 HB 0.04 -0.05 -0.07 -0.04 4.32 4.20 1k1sA1 THR 45 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 1k1sA1 ALA 46 H -0.05 0.25 0.10 -0.55 8.40 8.15 1k1sA1 ALA 46 HA -0.08 0.10 0.61 -0.75 4.34 4.22 1k1sA1 ALA 46 HB3 -0.12 0.06 -0.15 -0.04 1.41 1.16 1k1sA1 ASN 47 H -0.12 0.32 0.15 -0.55 8.53 8.33 1k1sA1 ASN 47 HA -0.95 0.07 0.44 -0.75 4.76 3.57 1k1sA1 ASN 47 HB2 -0.45 -0.06 0.18 -0.04 2.88 2.52 1k1sA1 ASN 47 HB3 -0.14 0.07 0.09 -0.04 2.79 2.77 1k1sA1 ASN 47 HD21 -0.05 0.26 -0.17 -0.04 7.03 7.04 1k1sA1 ASN 47 HD22 -0.06 -0.03 0.01 -0.04 7.74 7.62 1k1sA1 TYR 48 H -0.16 0.19 0.19 -0.55 8.29 7.96 1k1sA1 TYR 48 HA -0.15 0.14 0.60 -0.75 4.56 4.40 1k1sA1 TYR 48 HB2 -0.15 0.03 0.14 -0.04 3.06 3.04 1k1sA1 TYR 48 HB3 -0.09 0.07 0.08 -0.04 2.98 3.00 1k1sA1 TYR 48 HD2 -0.30 -0.02 0.09 -0.04 7.15 6.88 1k1sA1 TYR 48 HE2 0.15 0.02 -0.00 -0.04 6.85 6.98 1k1sA1 GLU 49 H -0.04 0.11 -0.08 -0.55 8.60 8.05 1k1sA1 GLU 49 HA -0.00 0.11 0.33 -0.75 4.29 3.97 1k1sA1 GLU 49 HB2 -0.04 -0.05 -0.22 -0.04 2.09 1.74 1k1sA1 GLU 49 HB3 -0.02 0.11 -0.06 -0.04 1.99 1.98 1k1sA1 GLU 49 HG2 0.00 0.47 0.07 -0.04 2.34 2.83 1k1sA1 GLU 49 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1k1sA1 ALA 50 H -0.10 0.02 -1.14 -0.55 8.40 6.63 1k1sA1 ALA 50 HA -0.07 0.20 0.79 -0.75 4.34 4.51 1k1sA1 ALA 50 HB3 -0.13 -0.02 -0.20 -0.04 1.41 1.02 1k1sA1 ARG 51 H -0.12 0.02 0.09 -0.55 8.46 7.90 1k1sA1 ARG 51 HA -0.10 0.40 0.60 -0.75 4.34 4.49 1k1sA1 ARG 51 HB2 -0.15 -0.09 0.27 -0.04 1.90 1.89 1k1sA1 ARG 51 HB3 -0.13 -0.02 0.04 -0.04 1.80 1.65 1k1sA1 ARG 51 HG2 -0.21 0.08 0.08 -0.04 1.67 1.58 1k1sA1 ARG 51 HG3 -0.32 0.35 -0.13 -0.04 1.67 1.53 1k1sA1 ARG 51 HD2 -1.08 -0.12 -0.04 -0.04 3.22 1.94 1k1sA1 ARG 51 HD3 -0.36 -0.00 0.02 -0.04 3.22 2.83 1k1sA1 LYS 52 H -0.02 0.49 0.04 -0.55 8.42 8.38 1k1sA1 LYS 52 HA -0.00 0.06 0.39 -0.75 4.32 4.01 1k1sA1 LYS 52 HB2 0.02 -0.02 0.08 -0.04 1.87 1.91 1k1sA1 LYS 52 HB3 0.00 0.03 0.01 -0.04 1.79 1.79 1k1sA1 LYS 52 HG2 0.00 0.04 -0.28 -0.04 1.46 1.18 1k1sA1 LYS 52 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 1k1sA1 LYS 52 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1k1sA1 LYS 52 HD3 0.00 0.02 -0.07 -0.04 1.68 1.60 1k1sA1 LYS 52 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1k1sA1 LYS 52 HE3 0.00 0.02 -0.06 -0.04 2.99 2.90 1k1sA1 LEU 53 H -0.02 0.10 -0.54 -0.55 8.37 7.36 1k1sA1 LEU 53 HA -0.01 0.04 0.36 -0.75 4.35 3.99 1k1sA1 LEU 53 HB2 -0.02 0.09 -0.02 -0.04 1.64 1.65 1k1sA1 LEU 53 HB3 -0.01 0.13 0.19 -0.04 1.64 1.91 1k1sA1 LEU 53 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 1k1sA1 LEU 53 HD13 -0.02 -0.01 0.10 -0.04 0.93 0.95 1k1sA1 LEU 53 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1k1sA1 GLY 54 H -0.02 0.29 -1.10 -0.55 8.43 7.05 1k1sA1 GLY 54 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.68 1k1sA1 GLY 54 HA3 -0.01 0.07 0.56 -0.51 4.01 4.13 1k1sA1 VAL 55 H -0.04 0.29 0.02 -0.55 8.24 7.96 1k1sA1 VAL 55 HA -0.02 0.12 0.87 -0.75 4.13 4.35 1k1sA1 VAL 55 HB -0.08 0.08 -0.13 -0.04 2.12 1.95 1k1sA1 VAL 55 HG13 -0.06 -0.04 -0.24 -0.04 0.97 0.59 1k1sA1 VAL 55 HG23 -0.03 -0.00 -0.26 -0.04 0.95 0.62 1k1sA1 LYS 56 H -0.02 0.22 0.10 -0.55 8.42 8.16 1k1sA1 LYS 56 HA -0.06 0.15 0.69 -0.75 4.32 4.34 1k1sA1 ALA 57 H -0.04 0.11 0.08 -0.55 8.40 8.00 1k1sA1 ALA 57 HA -0.01 0.19 0.33 -0.75 4.34 4.10 1k1sA1 ALA 57 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1k1sA1 GLY 58 H 0.02 0.62 0.24 -0.55 8.43 8.76 1k1sA1 GLY 58 HA2 0.02 -0.03 0.34 -0.51 4.01 3.83 1k1sA1 GLY 58 HA3 0.01 0.13 0.65 -0.51 4.01 4.29 1k1sA1 MET 59 H 0.01 0.28 -0.55 -0.55 8.47 7.66 1k1sA1 MET 59 HA 0.01 0.12 0.48 -0.75 4.52 4.37 1k1sA1 MET 59 HB2 0.00 0.01 -0.02 -0.04 2.15 2.11 1k1sA1 MET 59 HB3 0.01 0.09 0.12 -0.04 2.03 2.22 1k1sA1 MET 59 HG2 0.03 0.03 -0.26 -0.04 2.63 2.38 1k1sA1 MET 59 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.50 1k1sA1 MET 59 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 1k1sA1 PRO 60 HA 0.04 0.13 0.57 -0.51 4.44 4.67 1k1sA1 PRO 60 HB2 0.02 -0.17 0.12 -0.04 2.28 2.21 1k1sA1 PRO 60 HB3 0.02 0.05 0.17 -0.04 2.02 2.22 1k1sA1 PRO 60 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1k1sA1 PRO 60 HG3 0.02 0.12 0.18 -0.04 2.03 2.30 1k1sA1 PRO 60 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1k1sA1 PRO 60 HD3 0.02 0.31 0.35 -0.04 3.65 4.29 1k1sA1 ILE 61 H 0.05 0.22 -0.03 -0.55 8.25 7.94 1k1sA1 ILE 61 HA 0.12 0.13 0.22 -0.75 4.18 3.89 1k1sA1 ILE 61 HB -0.01 -0.02 -0.04 -0.04 1.89 1.77 1k1sA1 ILE 61 HG12 0.13 0.06 -0.19 -0.04 1.49 1.45 1k1sA1 ILE 61 HG13 0.08 0.03 -0.59 -0.04 1.21 0.69 1k1sA1 ILE 61 HG23 0.03 0.03 -0.14 -0.04 0.93 0.81 1k1sA1 ILE 61 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.80 1k1sA1 ILE 62 H -0.00 0.06 -0.26 -0.55 8.25 7.50 1k1sA1 ILE 62 HA -0.04 0.09 0.32 -0.75 4.18 3.79 1k1sA1 ILE 62 HB -0.02 0.08 -0.06 -0.04 1.89 1.86 1k1sA1 ILE 62 HG12 0.00 -0.12 -0.02 -0.04 1.49 1.31 1k1sA1 ILE 62 HG13 0.00 -0.10 0.02 -0.04 1.21 1.10 1k1sA1 ILE 62 HG23 -0.04 0.01 -0.00 -0.04 0.93 0.86 1k1sA1 ILE 62 HD13 -0.01 0.03 0.00 -0.04 0.88 0.87 1k1sA1 LYS 63 H 0.01 0.08 -0.18 -0.55 8.42 7.78 1k1sA1 LYS 63 HA 0.01 0.05 0.31 -0.75 4.32 3.93 1k1sA1 ALA 64 H 0.05 0.38 -0.45 -0.55 8.40 7.83 1k1sA1 ALA 64 HA 0.05 0.13 0.37 -0.75 4.34 4.13 1k1sA1 ALA 64 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 1k1sA1 MET 65 H 0.06 0.63 -0.00 -0.55 8.47 8.61 1k1sA1 MET 65 HA 0.10 0.12 0.28 -0.75 4.52 4.27 1k1sA1 MET 65 HB2 -0.08 0.05 0.10 -0.04 2.15 2.18 1k1sA1 MET 65 HB3 -0.16 -0.03 -0.00 -0.04 2.03 1.79 1k1sA1 MET 65 HG2 -0.73 0.01 -0.04 -0.04 2.63 1.83 1k1sA1 MET 65 HG3 -0.11 0.35 -0.07 -0.04 2.56 2.69 1k1sA1 MET 65 HE3 -0.10 -0.06 -0.40 -0.04 2.10 1.51 1k1sA1 GLN 66 H 0.01 0.53 -0.32 -0.55 8.47 8.15 1k1sA1 GLN 66 HA -0.00 0.02 0.43 -0.75 4.36 4.06 1k1sA1 ILE 67 H 0.04 0.28 -0.67 -0.55 8.25 7.35 1k1sA1 ILE 67 HA 0.01 0.12 0.92 -0.75 4.18 4.47 1k1sA1 ILE 67 HB 0.01 0.07 0.17 -0.04 1.89 2.09 1k1sA1 ILE 67 HG12 0.03 0.05 0.22 -0.04 1.49 1.76 1k1sA1 ILE 67 HG13 0.03 0.02 -0.27 -0.04 1.21 0.94 1k1sA1 ILE 67 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 1k1sA1 ILE 67 HD13 0.01 -0.07 -0.12 -0.04 0.88 0.66 1k1sA1 ALA 68 H 0.07 0.20 -0.17 -0.55 8.40 7.95 1k1sA1 ALA 68 HA 0.03 0.08 0.67 -0.75 4.34 4.37 1k1sA1 ALA 68 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 1k1sA1 PRO 69 HA 0.04 0.11 0.54 -0.51 4.44 4.61 1k1sA1 PRO 69 HB2 0.01 -0.05 0.05 -0.04 2.28 2.26 1k1sA1 PRO 69 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1k1sA1 PRO 69 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 1k1sA1 PRO 69 HG3 0.01 0.26 0.09 -0.04 2.03 2.34 1k1sA1 PRO 69 HD2 0.02 0.05 0.01 -0.04 3.68 3.72 1k1sA1 PRO 69 HD3 0.03 0.08 -0.33 -0.04 3.65 3.39 1k1sA1 SER 70 H 0.03 0.11 -0.12 -0.55 8.46 7.94 1k1sA1 SER 70 HA 0.03 0.09 0.46 -0.75 4.49 4.31 1k1sA1 SER 70 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1k1sA1 SER 70 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1k1sA1 ALA 71 H 0.10 0.19 -0.71 -0.55 8.40 7.43 1k1sA1 ALA 71 HA -0.05 0.00 0.46 -0.75 4.34 3.99 1k1sA1 ALA 71 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 1k1sA1 ILE 72 H -0.14 0.36 0.08 -0.55 8.25 8.00 1k1sA1 ILE 72 HA -0.02 0.11 0.62 -0.75 4.18 4.14 1k1sA1 ILE 72 HB -0.33 -0.10 0.03 -0.04 1.89 1.45 1k1sA1 ILE 72 HG12 -0.16 0.04 -0.05 -0.04 1.49 1.28 1k1sA1 ILE 72 HG13 -0.13 0.05 -0.05 -0.04 1.21 1.04 1k1sA1 ILE 72 HG23 -0.72 -0.02 -0.18 -0.04 0.93 -0.03 1k1sA1 ILE 72 HD13 -0.33 -0.01 -0.06 -0.04 0.88 0.44 1k1sA1 TYR 73 H 0.28 0.23 0.17 -0.55 8.29 8.42 1k1sA1 TYR 73 HA -0.02 0.21 0.91 -0.75 4.56 4.91 1k1sA1 TYR 73 HB2 -0.00 -0.02 0.11 -0.04 3.06 3.10 1k1sA1 TYR 73 HB3 0.03 -0.08 -0.03 -0.04 2.98 2.86 1k1sA1 TYR 73 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 1k1sA1 TYR 73 HE2 -0.02 0.10 -0.07 -0.04 6.85 6.82 1k1sA1 VAL 74 H 0.08 0.42 0.26 -0.55 8.24 8.44 1k1sA1 VAL 74 HA 0.12 0.21 0.92 -0.75 4.13 4.62 1k1sA1 VAL 74 HB 0.11 0.05 0.05 -0.04 2.12 2.29 1k1sA1 VAL 74 HG13 0.11 0.01 -0.26 -0.04 0.97 0.79 1k1sA1 VAL 74 HG23 0.08 -0.00 -0.04 -0.04 0.95 0.95 1k1sA1 PRO 75 HA 0.04 -0.00 0.43 -0.51 4.44 4.40 1k1sA1 PRO 75 HB2 -0.08 0.06 0.05 -0.04 2.28 2.26 1k1sA1 PRO 75 HB3 -0.01 0.00 0.11 -0.04 2.02 2.08 1k1sA1 PRO 75 HG2 0.02 0.02 -0.05 -0.04 2.03 1.98 1k1sA1 PRO 75 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 1k1sA1 PRO 75 HD2 0.09 0.13 0.22 -0.04 3.68 4.08 1k1sA1 PRO 75 HD3 0.12 0.16 0.16 -0.04 3.65 4.04 1k1sA1 MET 76 H -0.07 0.10 0.22 -0.55 8.47 8.17 1k1sA1 MET 76 HA 0.09 0.15 0.91 -0.75 4.52 4.91 1k1sA1 MET 76 HB2 0.08 0.41 0.22 -0.04 2.15 2.82 1k1sA1 MET 76 HB3 -0.01 -0.07 0.25 -0.04 2.03 2.16 1k1sA1 MET 76 HG2 -0.01 -0.17 -0.18 -0.04 2.63 2.23 1k1sA1 MET 76 HG3 0.30 -0.01 0.00 -0.04 2.56 2.81 1k1sA1 MET 76 HE3 0.04 -0.02 -0.01 -0.04 2.10 2.08 1k1sA1 ARG 77 H -0.25 0.24 0.06 -0.55 8.46 7.97 1k1sA1 ARG 77 HA -0.22 0.19 0.86 -0.75 4.34 4.42 1k1sA1 ARG 77 HB2 -0.36 0.01 0.20 -0.04 1.90 1.72 1k1sA1 ARG 77 HB3 -0.24 -0.02 0.13 -0.04 1.80 1.63 1k1sA1 ARG 77 HG2 -0.11 0.05 -0.15 -0.04 1.67 1.42 1k1sA1 ARG 77 HG3 -0.09 0.06 -0.31 -0.04 1.67 1.28 1k1sA1 ARG 77 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1k1sA1 ARG 77 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.11 1k1sA1 LYS 78 H -0.26 0.27 -0.09 -0.55 8.42 7.78 1k1sA1 LYS 78 HA -0.62 0.00 0.40 -0.75 4.32 3.34 1k1sA1 LYS 78 HB2 -0.10 0.03 0.08 -0.04 1.87 1.84 1k1sA1 LYS 78 HB3 -0.10 0.09 0.06 -0.04 1.79 1.79 1k1sA1 LYS 78 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 1k1sA1 LYS 78 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1k1sA1 LYS 78 HD2 0.07 0.01 -0.00 -0.04 1.69 1.72 1k1sA1 LYS 78 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1k1sA1 LYS 78 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1k1sA1 LYS 78 HE3 0.18 -0.04 -0.01 -0.04 2.99 3.07 1k1sA1 PRO 79 HA -0.04 0.08 0.44 -0.51 4.44 4.42 1k1sA1 PRO 79 HB2 -0.09 0.05 -0.01 -0.04 2.28 2.19 1k1sA1 PRO 79 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1k1sA1 PRO 79 HG2 -0.08 0.08 0.04 -0.04 2.03 2.04 1k1sA1 PRO 79 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 1k1sA1 PRO 79 HD2 -0.20 0.06 -0.12 -0.04 3.68 3.38 1k1sA1 PRO 79 HD3 -0.14 0.06 0.09 -0.04 3.65 3.63 1k1sA1 ILE 80 H -0.35 0.35 -0.35 -0.55 8.25 7.36 1k1sA1 ILE 80 HA 0.02 0.11 0.51 -0.75 4.18 4.07 1k1sA1 ILE 80 HB -0.47 0.10 0.14 -0.04 1.89 1.61 1k1sA1 ILE 80 HG12 -0.06 0.02 -0.00 -0.04 1.49 1.41 1k1sA1 ILE 80 HG13 -0.20 -0.09 0.03 -0.04 1.21 0.91 1k1sA1 ILE 80 HG23 0.02 0.01 -0.07 -0.04 0.93 0.85 1k1sA1 ILE 80 HD13 -0.12 0.01 0.02 -0.04 0.88 0.75 1k1sA1 TYR 81 H -0.65 0.22 -0.00 -0.55 8.29 7.30 1k1sA1 TYR 81 HA -0.24 0.06 0.40 -0.75 4.56 4.03 1k1sA1 TYR 81 HB2 -0.27 0.07 0.12 -0.04 3.06 2.94 1k1sA1 TYR 81 HB3 -0.13 -0.03 0.02 -0.04 2.98 2.80 1k1sA1 TYR 81 HD2 -0.97 0.01 -0.03 -0.04 7.15 6.12 1k1sA1 TYR 81 HE2 -0.40 0.01 -0.03 -0.04 6.85 6.39 1k1sA1 GLU 82 H 0.08 0.68 -0.09 -0.55 8.60 8.72 1k1sA1 GLU 82 HA 0.26 -0.00 0.40 -0.75 4.29 4.18 1k1sA1 GLU 82 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 1k1sA1 GLU 82 HB3 0.12 0.01 -0.00 -0.04 1.99 2.08 1k1sA1 GLU 82 HG2 0.14 -0.04 0.02 -0.04 2.34 2.41 1k1sA1 GLU 82 HG3 0.07 0.14 -0.00 -0.04 2.34 2.50 1k1sA1 ALA 83 H 0.14 0.40 -0.29 -0.55 8.40 8.10 1k1sA1 ALA 83 HA 0.09 -0.00 0.39 -0.75 4.34 4.07 1k1sA1 ALA 83 HB3 0.09 0.06 0.16 -0.04 1.41 1.68 1k1sA1 PHE 84 H 0.55 0.52 -0.05 -0.55 8.34 8.80 1k1sA1 PHE 84 HA 0.10 0.04 0.38 -0.75 4.62 4.38 1k1sA1 PHE 84 HB2 0.28 0.04 0.17 -0.04 3.15 3.60 1k1sA1 PHE 84 HB3 0.33 -0.03 -0.05 -0.04 3.06 3.27 1k1sA1 PHE 84 HD2 0.05 0.15 0.05 -0.04 7.28 7.49 1k1sA1 PHE 84 HE2 -0.01 0.09 0.00 -0.04 7.38 7.42 1k1sA1 PHE 84 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 1k1sA1 SER 85 H 0.55 0.68 -0.14 -0.55 8.46 9.00 1k1sA1 SER 85 HA 0.35 -0.03 0.41 -0.75 4.49 4.47 1k1sA1 SER 85 HB2 0.49 0.03 0.17 -0.04 3.95 4.60 1k1sA1 SER 85 HB3 0.29 0.08 0.22 -0.04 3.93 4.48 1k1sA1 ASN 86 H 0.18 0.71 -0.04 -0.55 8.53 8.84 1k1sA1 ASN 86 HA 0.09 -0.05 0.39 -0.75 4.76 4.44 1k1sA1 ASN 86 HB2 0.07 0.16 0.17 -0.04 2.88 3.23 1k1sA1 ASN 86 HB3 0.05 -0.06 0.01 -0.04 2.79 2.75 1k1sA1 ASN 86 HD21 0.10 -0.10 -0.10 -0.04 7.03 6.89 1k1sA1 ASN 86 HD22 0.08 -0.02 -0.08 -0.04 7.74 7.68 1k1sA1 ARG 87 H 0.06 0.55 -0.15 -0.55 8.46 8.37 1k1sA1 ARG 87 HA -0.01 -0.01 0.37 -0.75 4.34 3.94 1k1sA1 ARG 87 HB2 -0.05 0.15 0.17 -0.04 1.90 2.12 1k1sA1 ARG 87 HB3 -0.06 0.02 -0.03 -0.04 1.80 1.69 1k1sA1 ARG 87 HG2 -0.09 0.01 -0.02 -0.04 1.67 1.54 1k1sA1 ARG 87 HG3 -0.05 -0.06 0.03 -0.04 1.67 1.56 1k1sA1 ARG 87 HD2 -0.12 -0.03 -0.02 -0.04 3.22 3.02 1k1sA1 ARG 87 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1k1sA1 ILE 88 H 0.06 0.58 -0.13 -0.55 8.25 8.21 1k1sA1 ILE 88 HA -0.02 0.06 0.48 -0.75 4.18 3.95 1k1sA1 ILE 88 HB -0.02 0.08 0.09 -0.04 1.89 2.00 1k1sA1 ILE 88 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.27 1k1sA1 ILE 88 HG13 -0.02 0.20 0.03 -0.04 1.21 1.38 1k1sA1 ILE 88 HG23 -0.19 -0.03 -0.19 -0.04 0.93 0.48 1k1sA1 ILE 88 HD13 -0.45 -0.02 -0.13 -0.04 0.88 0.24 1k1sA1 MET 89 H 0.11 0.76 0.01 -0.55 8.47 8.80 1k1sA1 MET 89 HA 0.09 -0.02 0.35 -0.75 4.52 4.18 1k1sA1 MET 89 HB2 0.07 0.11 0.12 -0.04 2.15 2.41 1k1sA1 MET 89 HB3 0.06 -0.08 -0.02 -0.04 2.03 1.95 1k1sA1 MET 89 HG2 0.16 0.37 0.07 -0.04 2.63 3.19 1k1sA1 MET 89 HG3 0.07 -0.06 -0.05 -0.04 2.56 2.47 1k1sA1 MET 89 HE3 -0.12 -0.06 -0.07 -0.04 2.10 1.81 1k1sA1 ASN 90 H 0.03 0.61 -0.21 -0.55 8.53 8.42 1k1sA1 ASN 90 HA 0.00 0.01 0.47 -0.75 4.76 4.49 1k1sA1 ASN 90 HB2 -0.00 0.14 0.04 -0.04 2.88 3.01 1k1sA1 ASN 90 HB3 -0.01 -0.05 0.04 -0.04 2.79 2.72 1k1sA1 ASN 90 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1k1sA1 ASN 90 HD22 0.00 -0.02 -0.05 -0.04 7.74 7.63 1k1sA1 LEU 91 H 0.01 0.30 -0.47 -0.55 8.37 7.66 1k1sA1 LEU 91 HA -0.06 0.03 0.48 -0.75 4.35 4.05 1k1sA1 LEU 91 HB2 -0.01 0.21 0.17 -0.04 1.64 1.97 1k1sA1 LEU 91 HB3 0.01 0.15 0.14 -0.04 1.64 1.90 1k1sA1 LEU 91 HG 0.08 -0.05 -0.08 -0.04 1.64 1.55 1k1sA1 LEU 91 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1k1sA1 LEU 91 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1k1sA1 LEU 92 H 0.03 0.40 -0.27 -0.55 8.37 7.98 1k1sA1 LEU 92 HA 0.16 0.04 0.42 -0.75 4.35 4.22 1k1sA1 LEU 92 HB2 0.05 0.17 0.07 -0.04 1.64 1.89 1k1sA1 LEU 92 HB3 0.06 -0.09 -0.10 -0.04 1.64 1.47 1k1sA1 LEU 92 HG 0.07 0.27 -0.09 -0.04 1.64 1.85 1k1sA1 LEU 92 HD13 0.09 -0.04 -0.18 -0.04 0.93 0.77 1k1sA1 LEU 92 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 1k1sA1 ASN 93 H -0.00 0.35 -0.25 -0.55 8.53 8.08 1k1sA1 ASN 93 HA 0.01 -0.02 0.31 -0.75 4.76 4.31 1k1sA1 ASN 93 HB2 0.00 0.02 0.10 -0.04 2.88 2.97 1k1sA1 ASN 93 HB3 -0.02 0.18 0.11 -0.04 2.79 3.02 1k1sA1 ASN 93 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.87 1k1sA1 ASN 93 HD22 -0.02 0.06 -0.08 -0.04 7.74 7.66 1k1sA1 LYS 94 H -0.15 0.29 -0.46 -0.55 8.42 7.54 1k1sA1 LYS 94 HA -0.08 0.11 0.53 -0.75 4.32 4.12 1k1sA1 LYS 94 HB2 -0.16 -0.05 0.09 -0.04 1.87 1.71 1k1sA1 LYS 94 HB3 -0.13 0.00 0.06 -0.04 1.79 1.68 1k1sA1 LYS 94 HG2 -0.40 0.27 -0.00 -0.04 1.46 1.28 1k1sA1 LYS 94 HG3 -0.84 -0.04 -0.21 -0.04 1.46 0.32 1k1sA1 LYS 94 HD2 -0.17 -0.07 -0.01 -0.04 1.69 1.39 1k1sA1 LYS 94 HD3 -0.15 -0.01 0.02 -0.04 1.68 1.51 1k1sA1 LYS 94 HE2 -0.19 0.13 0.10 -0.04 2.99 2.98 1k1sA1 LYS 94 HE3 -0.26 -0.05 -0.01 -0.04 2.99 2.63 1k1sA1 HIS 95 H -0.08 0.40 -0.45 -0.55 8.41 7.73 1k1sA1 HIS 95 HA -0.01 0.14 0.73 -0.75 4.63 4.74 1k1sA1 HIS 95 HB2 -0.01 0.12 0.04 -0.04 3.26 3.37 1k1sA1 HIS 95 HB3 -0.01 -0.11 0.09 -0.04 3.20 3.12 1k1sA1 HIS 95 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.85 1k1sA1 HIS 95 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 1k1sA1 ALA 96 H 0.03 0.40 -0.31 -0.55 8.40 7.97 1k1sA1 ALA 96 HA 0.04 0.05 0.84 -0.75 4.34 4.52 1k1sA1 ALA 96 HB3 0.05 0.01 -0.11 -0.04 1.41 1.32 1k1sA1 ASP 97 H 0.03 0.35 0.37 -0.55 8.40 8.60 1k1sA1 ASP 97 HA 0.01 0.12 0.54 -0.75 4.63 4.55 1k1sA1 ASP 97 HB2 0.02 0.00 0.15 -0.04 2.71 2.85 1k1sA1 ASP 97 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1k1sA1 LYS 98 H 0.03 0.18 0.17 -0.55 8.42 8.25 1k1sA1 LYS 98 HA 0.02 0.19 0.76 -0.75 4.32 4.54 1k1sA1 LYS 98 HB2 0.03 -0.14 0.05 -0.04 1.87 1.76 1k1sA1 LYS 98 HB3 0.02 0.10 -0.09 -0.04 1.79 1.78 1k1sA1 LYS 98 HG2 0.01 0.10 -0.05 -0.04 1.46 1.48 1k1sA1 LYS 98 HG3 0.02 -0.17 -0.48 -0.04 1.46 0.78 1k1sA1 LYS 98 HD2 0.02 -0.12 0.01 -0.04 1.69 1.55 1k1sA1 LYS 98 HD3 0.01 0.14 0.01 -0.04 1.68 1.80 1k1sA1 LYS 98 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1k1sA1 LYS 98 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.86 1k1sA1 ILE 99 H 0.03 0.24 0.14 -0.55 8.25 8.11 1k1sA1 ILE 99 HA 0.07 0.32 1.06 -0.75 4.18 4.87 1k1sA1 ILE 99 HB 0.04 0.05 -0.17 -0.04 1.89 1.77 1k1sA1 ILE 99 HG12 0.05 -0.08 -0.23 -0.04 1.49 1.19 1k1sA1 ILE 99 HG13 0.06 0.07 -0.03 -0.04 1.21 1.26 1k1sA1 ILE 99 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 1k1sA1 ILE 99 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 1k1sA1 GLU 100 H 0.12 0.55 0.29 -0.55 8.60 9.01 1k1sA1 GLU 100 HA 0.06 0.35 1.15 -0.75 4.29 5.10 1k1sA1 GLU 100 HB2 0.05 0.32 0.01 -0.04 2.09 2.43 1k1sA1 GLU 100 HB3 0.17 -0.17 0.21 -0.04 1.99 2.17 1k1sA1 GLU 100 HG2 0.08 -0.10 -0.23 -0.04 2.34 2.05 1k1sA1 GLU 100 HG3 0.03 0.06 -0.13 -0.04 2.34 2.26 1k1sA1 VAL 101 H 0.05 0.56 0.27 -0.55 8.24 8.57 1k1sA1 VAL 101 HA 0.04 0.09 0.74 -0.75 4.13 4.25 1k1sA1 VAL 101 HB 0.04 -0.13 0.34 -0.04 2.12 2.33 1k1sA1 VAL 101 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1k1sA1 VAL 101 HG23 0.03 0.03 0.00 -0.04 0.95 0.98 1k1sA1 ALA 102 H 0.10 0.36 0.35 -0.55 8.40 8.66 1k1sA1 ALA 102 HA 0.08 0.04 0.43 -0.75 4.34 4.14 1k1sA1 ALA 102 HB3 0.23 -0.02 -0.03 -0.04 1.41 1.55 1k1sA1 SER 103 H -0.05 0.44 0.20 -0.55 8.46 8.51 1k1sA1 SER 103 HA -0.01 0.23 0.46 -0.75 4.49 4.41 1k1sA1 SER 103 HB2 -0.03 -0.07 0.18 -0.04 3.95 3.99 1k1sA1 SER 103 HB3 -0.01 0.19 -0.17 -0.04 3.93 3.90 1k1sA1 ILE 104 H -0.01 0.19 0.13 -0.55 8.25 8.01 1k1sA1 ILE 104 HA 0.02 0.16 0.43 -0.75 4.18 4.03 1k1sA1 ILE 104 HB 0.16 0.04 0.10 -0.04 1.89 2.15 1k1sA1 ILE 104 HG12 0.43 0.01 0.04 -0.04 1.49 1.93 1k1sA1 ILE 104 HG13 0.27 0.05 0.08 -0.04 1.21 1.57 1k1sA1 ILE 104 HG23 0.18 -0.01 -0.07 -0.04 0.93 0.99 1k1sA1 ILE 104 HD13 0.56 -0.02 -0.13 -0.04 0.88 1.26 1k1sA1 ASP 105 H -0.28 -0.08 -0.49 -0.55 8.40 7.00 1k1sA1 ASP 105 HA -1.76 0.24 0.64 -0.75 4.63 2.99 1k1sA1 ASP 105 HB2 -0.52 -0.03 0.25 -0.04 2.71 2.36 1k1sA1 ASP 105 HB3 -0.43 0.05 -0.13 -0.04 2.70 2.15 1k1sA1 GLU 106 H -0.37 0.22 -0.02 -0.55 8.60 7.88 1k1sA1 GLU 106 HA -0.49 0.39 1.00 -0.75 4.29 4.43 1k1sA1 GLU 106 HB2 -0.03 -0.15 0.03 -0.04 2.09 1.89 1k1sA1 GLU 106 HB3 0.12 0.07 0.01 -0.04 1.99 2.15 1k1sA1 GLU 106 HG2 -0.03 0.13 0.01 -0.04 2.34 2.40 1k1sA1 GLU 106 HG3 -0.14 -0.13 -0.40 -0.04 2.34 1.63 1k1sA1 ALA 107 H -0.50 0.51 0.34 -0.55 8.40 8.21 1k1sA1 ALA 107 HA 0.05 0.14 0.90 -0.75 4.34 4.69 1k1sA1 ALA 107 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.24 1k1sA1 TYR 108 H 0.25 0.41 0.34 -0.55 8.29 8.73 1k1sA1 TYR 108 HA 0.17 0.28 1.07 -0.75 4.56 5.32 1k1sA1 TYR 108 HB2 0.07 -0.01 0.13 -0.04 3.06 3.21 1k1sA1 TYR 108 HB3 0.09 -0.01 -0.01 -0.04 2.98 3.00 1k1sA1 TYR 108 HD2 0.10 0.05 -0.05 -0.04 7.15 7.21 1k1sA1 TYR 108 HE2 -0.04 0.03 -0.10 -0.04 6.85 6.69 1k1sA1 LEU 109 H 0.15 0.46 0.33 -0.55 8.37 8.76 1k1sA1 LEU 109 HA 0.09 0.37 1.13 -0.75 4.35 5.18 1k1sA1 LEU 109 HB2 0.05 -0.02 0.12 -0.04 1.64 1.75 1k1sA1 LEU 109 HB3 0.05 0.01 -0.10 -0.04 1.64 1.56 1k1sA1 LEU 109 HG 0.06 0.08 -0.12 -0.04 1.64 1.61 1k1sA1 LEU 109 HD13 0.03 -0.00 -0.57 -0.04 0.93 0.34 1k1sA1 LEU 109 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1k1sA1 ASP 110 H 0.06 0.57 0.31 -0.55 8.40 8.79 1k1sA1 ASP 110 HA 0.06 0.29 0.99 -0.75 4.63 5.21 1k1sA1 ASP 110 HB2 0.05 0.02 0.09 -0.04 2.71 2.83 1k1sA1 ASP 110 HB3 0.04 -0.03 0.28 -0.04 2.70 2.95 1k1sA1 VAL 111 H 0.03 0.73 0.29 -0.55 8.24 8.74 1k1sA1 VAL 111 HA 0.02 0.10 1.07 -0.75 4.13 4.57 1k1sA1 VAL 111 HB 0.00 -0.03 0.17 -0.04 2.12 2.22 1k1sA1 VAL 111 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 1k1sA1 VAL 111 HG23 -0.02 0.04 -0.13 -0.04 0.95 0.80 1k1sA1 THR 112 H 0.03 0.18 0.03 -0.55 8.28 7.98 1k1sA1 THR 112 HA 0.03 0.07 0.31 -0.75 4.39 4.05 1k1sA1 THR 112 HB 0.03 0.05 0.03 -0.04 4.32 4.39 1k1sA1 THR 112 HG23 0.04 0.05 0.05 -0.04 1.22 1.32 1k1sA1 ASN 113 H 0.02 -0.01 -0.53 -0.55 8.53 7.47 1k1sA1 ASN 113 HA 0.02 0.22 0.88 -0.75 4.76 5.13 1k1sA1 ASN 113 HB2 0.01 -0.02 0.04 -0.04 2.88 2.88 1k1sA1 ASN 113 HB3 0.01 0.08 -0.02 -0.04 2.79 2.83 1k1sA1 ASN 113 HD21 0.01 0.05 -0.05 -0.04 7.03 7.00 1k1sA1 ASN 113 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.68 1k1sA1 LYS 114 H 0.02 0.02 0.02 -0.55 8.42 7.92 1k1sA1 LYS 114 HA 0.01 0.12 0.44 -0.75 4.32 4.14 1k1sA1 LYS 114 HB2 0.02 -0.08 0.17 -0.04 1.87 1.94 1k1sA1 LYS 114 HB3 0.02 0.05 0.00 -0.04 1.79 1.82 1k1sA1 LYS 114 HG2 0.04 0.17 -0.15 -0.04 1.46 1.48 1k1sA1 LYS 114 HG3 0.03 0.02 0.02 -0.04 1.46 1.48 1k1sA1 LYS 114 HD2 0.02 -0.09 -0.10 -0.04 1.69 1.47 1k1sA1 LYS 114 HD3 0.02 -0.15 -0.08 -0.04 1.68 1.43 1k1sA1 LYS 114 HE2 0.01 -0.01 -0.20 -0.04 2.99 2.75 1k1sA1 LYS 114 HE3 0.02 0.15 -0.32 -0.04 2.99 2.80 1k1sA1 VAL 115 H 0.01 0.25 -0.45 -0.55 8.24 7.50 1k1sA1 VAL 115 HA -0.00 0.27 0.81 -0.75 4.13 4.45 1k1sA1 VAL 115 HB -0.02 -0.04 0.07 -0.04 2.12 2.09 1k1sA1 VAL 115 HG13 -0.03 0.01 -0.22 -0.04 0.97 0.68 1k1sA1 VAL 115 HG23 -0.01 0.06 -0.19 -0.04 0.95 0.77 1k1sA1 GLU 116 H 0.01 0.50 -0.47 -0.55 8.60 8.10 1k1sA1 GLU 116 HA 0.01 0.10 0.35 -0.75 4.29 4.00 1k1sA1 GLY 117 H 0.02 0.05 -0.53 -0.55 8.43 7.42 1k1sA1 GLY 117 HA2 0.04 -0.04 0.30 -0.51 4.01 3.80 1k1sA1 GLY 117 HA3 0.03 0.11 0.58 -0.51 4.01 4.22 1k1sA1 ASN 118 H 0.02 0.77 -0.20 -0.55 8.53 8.58 1k1sA1 ASN 118 HA 0.06 0.11 0.72 -0.75 4.76 4.90 1k1sA1 ASN 118 HB2 0.02 0.13 0.06 -0.04 2.88 3.05 1k1sA1 ASN 118 HB3 0.01 0.07 0.23 -0.04 2.79 3.06 1k1sA1 ASN 118 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 1k1sA1 ASN 118 HD22 0.02 0.11 0.01 -0.04 7.74 7.84 1k1sA1 PHE 119 H 0.20 0.32 0.17 -0.55 8.34 8.47 1k1sA1 PHE 119 HA 0.00 0.07 0.27 -0.75 4.62 4.21 1k1sA1 PHE 119 HB2 0.00 0.13 0.12 -0.04 3.15 3.36 1k1sA1 PHE 119 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1k1sA1 PHE 119 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.15 1k1sA1 PHE 119 HE2 -0.01 -0.02 -0.21 -0.04 7.38 7.10 1k1sA1 PHE 119 HZ -0.02 0.21 -0.31 -0.04 7.32 7.16 1k1sA1 GLU 120 H 0.10 0.12 -0.26 -0.55 8.60 8.00 1k1sA1 GLU 120 HA 0.03 0.14 0.54 -0.75 4.29 4.24 1k1sA1 GLU 120 HB2 0.03 0.02 0.03 -0.04 2.09 2.13 1k1sA1 GLU 120 HB3 0.03 0.06 0.04 -0.04 1.99 2.07 1k1sA1 GLU 120 HG2 0.10 -0.05 0.03 -0.04 2.34 2.39 1k1sA1 GLU 120 HG3 0.05 0.06 0.02 -0.04 2.34 2.44 1k1sA1 ASN 121 H -0.02 0.31 -0.19 -0.55 8.53 8.07 1k1sA1 ASN 121 HA -0.04 0.09 0.57 -0.75 4.76 4.63 1k1sA1 ASN 121 HB2 -0.02 0.17 0.17 -0.04 2.88 3.16 1k1sA1 ASN 121 HB3 -0.03 0.02 0.04 -0.04 2.79 2.78 1k1sA1 ASN 121 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 1k1sA1 ASN 121 HD22 -0.00 0.08 0.03 -0.04 7.74 7.81 1k1sA1 GLY 122 H -0.17 0.26 -0.39 -0.55 8.43 7.59 1k1sA1 GLY 122 HA2 -0.12 0.08 0.42 -0.51 4.01 3.88 1k1sA1 GLY 122 HA3 -0.25 0.08 0.19 -0.51 4.01 3.51 1k1sA1 ILE 123 H -0.21 0.25 -0.41 -0.55 8.25 7.32 1k1sA1 ILE 123 HA -0.14 0.10 0.40 -0.75 4.18 3.80 1k1sA1 ILE 123 HB -0.08 0.14 0.06 -0.04 1.89 1.97 1k1sA1 ILE 123 HG12 -0.23 -0.01 -0.03 -0.04 1.49 1.19 1k1sA1 ILE 123 HG13 -0.34 0.15 0.12 -0.04 1.21 1.10 1k1sA1 ILE 123 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1k1sA1 ILE 123 HD13 0.06 -0.02 0.00 -0.04 0.88 0.88 1k1sA1 GLU 124 H -0.08 0.16 -0.29 -0.55 8.60 7.84 1k1sA1 GLU 124 HA -0.05 0.08 0.42 -0.75 4.29 3.98 1k1sA1 GLU 124 HB2 -0.04 0.01 0.11 -0.04 2.09 2.14 1k1sA1 GLU 124 HB3 -0.05 0.02 0.24 -0.04 1.99 2.16 1k1sA1 GLU 124 HG2 -0.04 -0.04 -0.14 -0.04 2.34 2.07 1k1sA1 GLU 124 HG3 -0.03 -0.01 -0.00 -0.04 2.34 2.26 1k1sA1 LEU 125 H -0.08 0.57 -0.19 -0.55 8.37 8.12 1k1sA1 LEU 125 HA -0.10 0.04 0.45 -0.75 4.35 3.99 1k1sA1 LEU 125 HB2 -0.07 0.05 0.10 -0.04 1.64 1.68 1k1sA1 LEU 125 HB3 -0.08 0.05 0.14 -0.04 1.64 1.71 1k1sA1 LEU 125 HG -0.12 -0.04 -0.26 -0.04 1.64 1.18 1k1sA1 LEU 125 HD13 -0.15 -0.01 0.03 -0.04 0.93 0.76 1k1sA1 LEU 125 HD23 -0.02 0.04 -0.01 -0.04 0.89 0.86 1k1sA1 ALA 126 H -0.10 0.57 -0.23 -0.55 8.40 8.10 1k1sA1 ALA 126 HA -0.08 -0.02 0.32 -0.75 4.34 3.80 1k1sA1 ALA 126 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 1k1sA1 ARG 127 H -0.07 0.21 -0.97 -0.55 8.46 7.08 1k1sA1 ARG 127 HA -0.05 0.09 0.57 -0.75 4.34 4.20 1k1sA1 ARG 127 HB2 -0.05 0.15 0.12 -0.04 1.90 2.09 1k1sA1 ARG 127 HB3 -0.05 0.16 0.16 -0.04 1.80 2.03 1k1sA1 ARG 127 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.56 1k1sA1 ARG 127 HG3 -0.03 -0.05 -0.07 -0.04 1.67 1.48 1k1sA1 ARG 127 HD2 -0.03 0.01 0.06 -0.04 3.22 3.22 1k1sA1 ARG 127 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 1k1sA1 LYS 128 H -0.08 0.42 0.06 -0.55 8.42 8.26 1k1sA1 LYS 128 HA -0.06 0.02 0.46 -0.75 4.32 3.98 1k1sA1 LYS 128 HB2 -0.14 0.10 0.21 -0.04 1.87 2.01 1k1sA1 LYS 128 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.66 1k1sA1 LYS 128 HG2 -0.05 -0.04 0.05 -0.04 1.46 1.38 1k1sA1 LYS 128 HG3 -0.06 0.20 0.11 -0.04 1.46 1.67 1k1sA1 LYS 128 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 1k1sA1 LYS 128 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1k1sA1 LYS 128 HE2 -0.06 -0.00 -0.23 -0.04 2.99 2.66 1k1sA1 LYS 128 HE3 -0.09 0.02 0.03 -0.04 2.99 2.91 1k1sA1 ILE 129 H -0.14 0.66 -0.14 -0.55 8.25 8.08 1k1sA1 ILE 129 HA -0.19 0.04 0.39 -0.75 4.18 3.67 1k1sA1 ILE 129 HB -0.10 0.03 0.04 -0.04 1.89 1.81 1k1sA1 ILE 129 HG12 -0.45 -0.00 -0.05 -0.04 1.49 0.95 1k1sA1 ILE 129 HG13 -0.27 0.21 -0.06 -0.04 1.21 1.04 1k1sA1 ILE 129 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 1k1sA1 ILE 129 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.61 1k1sA1 LYS 130 H -0.07 0.41 -0.27 -0.55 8.42 7.93 1k1sA1 LYS 130 HA -0.05 -0.03 0.32 -0.75 4.32 3.81 1k1sA1 LYS 130 HB2 -0.04 0.13 0.18 -0.04 1.87 2.10 1k1sA1 LYS 130 HB3 -0.04 0.10 0.13 -0.04 1.79 1.94 1k1sA1 LYS 130 HG2 -0.03 -0.07 0.00 -0.04 1.46 1.33 1k1sA1 LYS 130 HG3 -0.03 -0.02 0.14 -0.04 1.46 1.51 1k1sA1 LYS 130 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.68 1k1sA1 LYS 130 HD3 -0.02 -0.05 0.05 -0.04 1.68 1.61 1k1sA1 LYS 130 HE2 -0.01 0.21 0.18 -0.04 2.99 3.33 1k1sA1 LYS 130 HE3 -0.01 0.16 -0.03 -0.04 2.99 3.07 1k1sA1 GLN 131 H -0.05 0.31 -0.56 -0.55 8.47 7.62 1k1sA1 GLN 131 HA -0.03 0.05 0.48 -0.75 4.36 4.11 1k1sA1 GLN 131 HB2 -0.03 0.08 0.10 -0.04 2.15 2.25 1k1sA1 GLN 131 HB3 -0.04 0.08 0.20 -0.04 2.02 2.22 1k1sA1 GLN 131 HG2 -0.02 -0.03 -0.02 -0.04 2.40 2.29 1k1sA1 GLN 131 HG3 -0.02 -0.03 -0.23 -0.04 2.39 2.08 1k1sA1 GLN 131 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1k1sA1 GLN 131 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.66 1k1sA1 GLU 132 H -0.04 0.74 0.09 -0.55 8.60 8.84 1k1sA1 GLU 132 HA -0.01 -0.03 0.41 -0.75 4.29 3.91 1k1sA1 GLU 132 HB2 -0.00 0.06 0.17 -0.04 2.09 2.27 1k1sA1 GLU 132 HB3 0.01 0.07 0.17 -0.04 1.99 2.20 1k1sA1 GLU 132 HG2 0.03 -0.03 -0.19 -0.04 2.34 2.11 1k1sA1 GLU 132 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1k1sA1 ILE 133 H -0.03 0.61 -0.15 -0.55 8.25 8.14 1k1sA1 ILE 133 HA -0.03 -0.02 0.32 -0.75 4.18 3.70 1k1sA1 ILE 133 HB -0.06 0.14 0.02 -0.04 1.89 1.94 1k1sA1 ILE 133 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.31 1k1sA1 ILE 133 HG13 -0.02 0.19 0.00 -0.04 1.21 1.34 1k1sA1 ILE 133 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.55 1k1sA1 ILE 133 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 1k1sA1 LEU 134 H -0.03 0.38 -0.35 -0.55 8.37 7.82 1k1sA1 LEU 134 HA -0.02 -0.19 0.46 -0.75 4.35 3.85 1k1sA1 LEU 134 HB2 -0.02 0.08 0.16 -0.04 1.64 1.83 1k1sA1 LEU 134 HB3 -0.02 0.21 0.20 -0.04 1.64 1.99 1k1sA1 LEU 134 HG -0.01 -0.01 -0.14 -0.04 1.64 1.45 1k1sA1 LEU 134 HD13 -0.00 -0.05 -0.11 -0.04 0.93 0.72 1k1sA1 LEU 134 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1k1sA1 GLU 135 H -0.01 0.40 -0.19 -0.55 8.60 8.25 1k1sA1 GLU 135 HA -0.01 0.07 0.58 -0.75 4.29 4.18 1k1sA1 GLU 135 HB2 -0.01 -0.00 0.22 -0.04 2.09 2.26 1k1sA1 GLU 135 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1k1sA1 GLU 135 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1k1sA1 GLU 135 HG3 -0.01 0.43 -0.03 -0.04 2.34 2.69 1k1sA1 LYS 136 H -0.01 0.60 0.17 -0.55 8.42 8.63 1k1sA1 LYS 136 HA -0.02 0.05 0.46 -0.75 4.32 4.06 1k1sA1 LYS 136 HB2 -0.02 0.03 0.04 -0.04 1.87 1.88 1k1sA1 LYS 136 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1k1sA1 LYS 136 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1k1sA1 LYS 136 HG3 -0.01 0.02 0.09 -0.04 1.46 1.52 1k1sA1 LYS 136 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 1k1sA1 LYS 136 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.61 1k1sA1 LYS 136 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1k1sA1 LYS 136 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1k1sA1 GLU 137 H -0.01 0.40 -0.21 -0.55 8.60 8.23 1k1sA1 GLU 137 HA -0.02 0.20 0.98 -0.75 4.29 4.70 1k1sA1 GLU 137 HB2 -0.00 0.14 0.00 -0.04 2.09 2.19 1k1sA1 GLU 137 HB3 0.08 -0.08 0.02 -0.04 1.99 1.97 1k1sA1 GLU 137 HG2 -0.04 -0.05 -0.21 -0.04 2.34 1.99 1k1sA1 GLU 137 HG3 -0.04 -0.07 -0.11 -0.04 2.34 2.08 1k1sA1 LYS 138 H 0.01 0.20 -0.26 -0.55 8.42 7.81 1k1sA1 LYS 138 HA 0.02 0.25 0.43 -0.75 4.32 4.25 1k1sA1 LYS 138 HB2 0.08 0.19 -0.08 -0.04 1.87 2.02 1k1sA1 LYS 138 HB3 0.04 -0.09 0.27 -0.04 1.79 1.97 1k1sA1 LYS 138 HG2 0.02 0.03 0.08 -0.04 1.46 1.54 1k1sA1 LYS 138 HG3 0.02 0.04 -0.16 -0.04 1.46 1.32 1k1sA1 LYS 138 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1k1sA1 LYS 138 HD3 0.03 -0.04 0.06 -0.04 1.68 1.69 1k1sA1 LYS 138 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 1k1sA1 LYS 138 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1k1sA1 ILE 139 H -0.00 0.22 -0.07 -0.55 8.25 7.84 1k1sA1 ILE 139 HA -0.01 0.13 0.77 -0.75 4.18 4.32 1k1sA1 ILE 139 HB -0.02 -0.03 -0.21 -0.04 1.89 1.59 1k1sA1 ILE 139 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 1k1sA1 ILE 139 HG13 0.13 0.31 -0.69 -0.04 1.21 0.92 1k1sA1 ILE 139 HG23 -0.06 -0.04 -0.28 -0.04 0.93 0.51 1k1sA1 ILE 139 HD13 0.23 -0.05 -0.12 -0.04 0.88 0.91 1k1sA1 THR 140 H -0.04 0.14 0.12 -0.55 8.28 7.95 1k1sA1 THR 140 HA -0.02 0.20 0.72 -0.75 4.39 4.53 1k1sA1 THR 140 HB 0.01 0.04 0.08 -0.04 4.32 4.41 1k1sA1 THR 140 HG23 0.01 0.03 0.01 -0.04 1.22 1.22 1k1sA1 VAL 141 H -0.03 0.37 0.26 -0.55 8.24 8.30 1k1sA1 VAL 141 HA 0.02 -0.00 0.98 -0.75 4.13 4.38 1k1sA1 VAL 141 HB 0.03 -0.01 -0.18 -0.04 2.12 1.91 1k1sA1 VAL 141 HG13 -0.17 -0.00 -0.36 -0.04 0.97 0.40 1k1sA1 VAL 141 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.80 1k1sA1 THR 142 H 0.01 0.63 0.34 -0.55 8.28 8.71 1k1sA1 THR 142 HA 0.01 0.41 0.79 -0.75 4.39 4.85 1k1sA1 THR 142 HB 0.05 -0.26 0.08 -0.04 4.32 4.15 1k1sA1 THR 142 HG23 0.03 0.06 0.07 -0.04 1.22 1.35 1k1sA1 VAL 143 H -0.00 0.52 0.21 -0.55 8.24 8.42 1k1sA1 VAL 143 HA -0.06 0.38 1.25 -0.75 4.13 4.95 1k1sA1 VAL 143 HB -0.03 0.02 0.07 -0.04 2.12 2.15 1k1sA1 VAL 143 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 1k1sA1 VAL 143 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.70 1k1sA1 GLY 144 H 0.06 0.53 0.37 -0.55 8.43 8.85 1k1sA1 GLY 144 HA2 0.05 0.29 0.90 -0.51 4.01 4.73 1k1sA1 GLY 144 HA3 0.13 0.20 0.34 -0.51 4.01 4.17 1k1sA1 VAL 145 H 0.02 0.61 0.16 -0.55 8.24 8.48 1k1sA1 VAL 145 HA 0.02 0.34 1.16 -0.75 4.13 4.89 1k1sA1 VAL 145 HB -0.06 -0.04 0.17 -0.04 2.12 2.15 1k1sA1 VAL 145 HG13 -0.37 -0.02 -0.22 -0.04 0.97 0.32 1k1sA1 VAL 145 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 1k1sA1 ALA 146 H 0.12 0.58 0.27 -0.55 8.40 8.82 1k1sA1 ALA 146 HA 0.34 0.33 0.69 -0.75 4.34 4.95 1k1sA1 ALA 146 HB3 0.05 -0.01 -0.17 -0.04 1.41 1.24 1k1sA1 PRO 147 HA 0.15 0.39 0.62 -0.51 4.44 5.09 1k1sA1 PRO 147 HB2 0.02 -0.06 0.07 -0.04 2.28 2.27 1k1sA1 PRO 147 HB3 0.01 0.10 0.15 -0.04 2.02 2.25 1k1sA1 PRO 147 HG2 -0.09 0.00 0.06 -0.04 2.03 1.96 1k1sA1 PRO 147 HG3 -0.15 0.03 0.12 -0.04 2.03 1.98 1k1sA1 PRO 147 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 1k1sA1 PRO 147 HD3 -0.02 0.49 0.25 -0.04 3.65 4.33 1k1sA1 ASN 148 H 0.08 0.05 -0.18 -0.55 8.53 7.93 1k1sA1 ASN 148 HA 0.07 0.30 0.79 -0.75 4.76 5.17 1k1sA1 ASN 148 HB2 0.04 -0.07 0.13 -0.04 2.88 2.94 1k1sA1 ASN 148 HB3 0.04 0.16 -0.16 -0.04 2.79 2.79 1k1sA1 ASN 148 HD21 0.07 0.02 -0.09 -0.04 7.03 7.00 1k1sA1 ASN 148 HD22 0.05 0.12 -0.12 -0.04 7.74 7.75 1k1sA1 LYS 149 H 0.04 0.29 0.09 -0.55 8.42 8.29 1k1sA1 LYS 149 HA 0.26 0.10 0.34 -0.75 4.32 4.26 1k1sA1 LYS 149 HB2 -0.10 -0.00 0.12 -0.04 1.87 1.85 1k1sA1 LYS 149 HB3 -0.33 0.03 -0.04 -0.04 1.79 1.40 1k1sA1 LYS 149 HG2 0.09 -0.04 -0.06 -0.04 1.46 1.41 1k1sA1 LYS 149 HG3 -0.06 0.15 0.00 -0.04 1.46 1.52 1k1sA1 LYS 149 HD2 -1.08 -0.03 -0.06 -0.04 1.69 0.48 1k1sA1 LYS 149 HD3 -0.21 -0.03 -0.11 -0.04 1.68 1.29 1k1sA1 LYS 149 HE2 -0.18 0.22 -0.15 -0.04 2.99 2.83 1k1sA1 LYS 149 HE3 -0.32 -0.07 -0.04 -0.04 2.99 2.51 1k1sA1 ILE 150 H 0.09 0.19 -0.01 -0.55 8.25 7.97 1k1sA1 ILE 150 HA 0.08 0.09 0.33 -0.75 4.18 3.92 1k1sA1 ILE 150 HB 0.16 0.02 -0.04 -0.04 1.89 1.99 1k1sA1 ILE 150 HG12 0.19 -0.08 0.15 -0.04 1.49 1.71 1k1sA1 ILE 150 HG13 0.61 0.12 0.08 -0.04 1.21 1.99 1k1sA1 ILE 150 HG23 0.19 0.02 0.01 -0.04 0.93 1.11 1k1sA1 ILE 150 HD13 0.20 -0.01 0.01 -0.04 0.88 1.03 1k1sA1 LEU 151 H 0.09 0.06 -0.41 -0.55 8.37 7.56 1k1sA1 LEU 151 HA 0.09 0.12 0.39 -0.75 4.35 4.20 1k1sA1 LEU 151 HB2 0.05 -0.04 -0.02 -0.04 1.64 1.60 1k1sA1 LEU 151 HB3 -0.01 0.06 -0.06 -0.04 1.64 1.58 1k1sA1 LEU 151 HG 0.09 -0.06 -0.06 -0.04 1.64 1.56 1k1sA1 LEU 151 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1k1sA1 LEU 151 HD23 0.16 0.03 -0.08 -0.04 0.89 0.96 1k1sA1 ALA 152 H 0.07 0.40 -0.27 -0.55 8.40 8.06 1k1sA1 ALA 152 HA 0.06 -0.02 0.11 -0.75 4.34 3.74 1k1sA1 ALA 152 HB3 0.14 0.05 -0.03 -0.04 1.41 1.53 1k1sA1 LYS 153 H -0.11 0.62 -0.15 -0.55 8.42 8.23 1k1sA1 LYS 153 HA -0.75 0.04 0.39 -0.75 4.32 3.25 1k1sA1 LYS 153 HB2 -0.86 -0.03 0.01 -0.04 1.87 0.95 1k1sA1 LYS 153 HB3 -0.20 0.07 0.08 -0.04 1.79 1.71 1k1sA1 LYS 153 HG2 -0.16 0.05 -0.31 -0.04 1.46 1.00 1k1sA1 LYS 153 HG3 -0.60 -0.04 -0.04 -0.04 1.46 0.74 1k1sA1 LYS 153 HD2 -0.15 -0.04 -0.08 -0.04 1.69 1.39 1k1sA1 LYS 153 HD3 -0.07 0.02 -0.07 -0.04 1.68 1.52 1k1sA1 LYS 153 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 1k1sA1 LYS 153 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1k1sA1 ILE 154 H 0.00 0.56 -0.12 -0.55 8.25 8.15 1k1sA1 ILE 154 HA 0.06 0.07 0.44 -0.75 4.18 4.00 1k1sA1 ILE 154 HB 0.16 -0.01 0.16 -0.04 1.89 2.15 1k1sA1 ILE 154 HG12 0.08 0.08 0.11 -0.04 1.49 1.71 1k1sA1 ILE 154 HG13 0.07 0.14 0.15 -0.04 1.21 1.54 1k1sA1 ILE 154 HG23 0.26 0.02 -0.18 -0.04 0.93 1.00 1k1sA1 ILE 154 HD13 0.11 -0.04 -0.09 -0.04 0.88 0.81 1k1sA1 ILE 155 H 0.03 0.61 -0.14 -0.55 8.25 8.20 1k1sA1 ILE 155 HA 0.09 0.05 0.33 -0.75 4.18 3.90 1k1sA1 ILE 155 HB -0.24 0.04 -0.03 -0.04 1.89 1.62 1k1sA1 ILE 155 HG12 -0.13 -0.04 -0.23 -0.04 1.49 1.04 1k1sA1 ILE 155 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.03 1k1sA1 ILE 155 HG23 0.00 0.03 -0.24 -0.04 0.93 0.68 1k1sA1 ILE 155 HD13 -0.16 0.02 0.01 -0.04 0.88 0.70 1k1sA1 ALA 156 H 0.09 0.27 -0.66 -0.55 8.40 7.56 1k1sA1 ALA 156 HA 0.10 0.00 0.23 -0.75 4.34 3.92 1k1sA1 ALA 156 HB3 0.30 0.06 -0.05 -0.04 1.41 1.68 1k1sA1 ASP 157 H 0.10 0.47 -0.16 -0.55 8.40 8.27 1k1sA1 ASP 157 HA 0.11 -0.02 0.50 -0.75 4.63 4.46 1k1sA1 ASP 157 HB2 0.08 0.18 0.21 -0.04 2.71 3.14 1k1sA1 ASP 157 HB3 0.08 -0.02 0.01 -0.04 2.70 2.73 1k1sA1 LYS 158 H 0.10 0.45 -0.08 -0.55 8.42 8.34 1k1sA1 LYS 158 HA 0.08 0.04 0.39 -0.75 4.32 4.08 1k1sA1 LYS 158 HB2 0.13 0.05 0.06 -0.04 1.87 2.07 1k1sA1 LYS 158 HB3 0.11 -0.04 0.15 -0.04 1.79 1.97 1k1sA1 LYS 158 HG2 0.09 -0.04 0.04 -0.04 1.46 1.51 1k1sA1 LYS 158 HG3 0.12 0.14 0.09 -0.04 1.46 1.78 1k1sA1 LYS 158 HD2 0.15 -0.03 -0.03 -0.04 1.69 1.74 1k1sA1 LYS 158 HD3 0.38 -0.03 -0.07 -0.04 1.68 1.92 1k1sA1 LYS 158 HE2 0.06 -0.02 0.03 -0.04 2.99 3.01 1k1sA1 LYS 158 HE3 0.07 -0.01 0.00 -0.04 2.99 3.01 1k1sA1 SER 159 H 0.08 0.08 -1.27 -0.55 8.46 6.81 1k1sA1 SER 159 HA 0.05 0.21 1.00 -0.75 4.49 4.99 1k1sA1 SER 159 HB2 0.06 0.08 0.03 -0.04 3.95 4.07 1k1sA1 SER 159 HB3 0.03 -0.29 0.05 -0.04 3.93 3.68 1k1sA1 LYS 160 H 0.08 0.31 0.11 -0.55 8.42 8.36 1k1sA1 LYS 160 HA 0.05 -0.21 0.56 -0.75 4.32 3.97 1k1sA1 LYS 160 HB2 0.16 -0.15 0.14 -0.04 1.87 1.98 1k1sA1 LYS 160 HB3 0.10 -0.01 0.11 -0.04 1.79 1.94 1k1sA1 LYS 160 HG2 0.11 0.27 0.30 -0.04 1.46 2.10 1k1sA1 LYS 160 HG3 0.17 -0.03 -0.00 -0.04 1.46 1.55 1k1sA1 LYS 160 HD2 0.13 -0.11 -0.01 -0.04 1.69 1.65 1k1sA1 LYS 160 HD3 0.12 0.06 -0.09 -0.04 1.68 1.72 1k1sA1 LYS 160 HE2 0.12 -0.04 -0.04 -0.04 2.99 2.98 1k1sA1 LYS 160 HE3 0.11 0.03 0.06 -0.04 2.99 3.15 1k1sA1 PRO 161 HA 0.09 -0.05 0.44 -0.51 4.44 4.41 1k1sA1 PRO 161 HB2 -0.04 0.03 0.02 -0.04 2.28 2.25 1k1sA1 PRO 161 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.03 1k1sA1 PRO 161 HG2 -0.29 0.08 0.06 -0.04 2.03 1.84 1k1sA1 PRO 161 HG3 -1.15 -0.03 0.09 -0.04 2.03 0.90 1k1sA1 PRO 161 HD2 -0.19 0.18 0.37 -0.04 3.68 4.00 1k1sA1 PRO 161 HD3 -0.28 0.05 0.17 -0.04 3.65 3.54 1k1sA1 ASN 162 H 0.05 0.05 0.04 -0.55 8.53 8.12 1k1sA1 ASN 162 HA 0.01 0.05 0.24 -0.75 4.76 4.30 1k1sA1 ASN 162 HB2 0.00 -0.11 -0.08 -0.04 2.88 2.65 1k1sA1 ASN 162 HB3 -0.02 0.22 -0.11 -0.04 2.79 2.84 1k1sA1 ASN 162 HD21 -0.01 -0.03 0.04 -0.04 7.03 7.00 1k1sA1 ASN 162 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 1k1sA1 GLY 163 H 0.02 -0.16 -0.70 -0.55 8.43 7.04 1k1sA1 GLY 163 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 1k1sA1 GLY 163 HA3 0.02 0.39 0.27 -0.51 4.01 4.18 1k1sA1 LEU 164 H 0.01 0.16 0.02 -0.55 8.37 8.02 1k1sA1 LEU 164 HA 0.00 0.17 0.76 -0.75 4.35 4.53 1k1sA1 LEU 164 HB2 -0.01 0.09 -0.14 -0.04 1.64 1.54 1k1sA1 LEU 164 HB3 -0.00 -0.06 0.18 -0.04 1.64 1.72 1k1sA1 LEU 164 HG -0.02 0.02 0.02 -0.04 1.64 1.61 1k1sA1 LEU 164 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1k1sA1 LEU 164 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.65 1k1sA1 GLY 165 H 0.03 0.30 0.13 -0.55 8.43 8.34 1k1sA1 GLY 165 HA2 0.01 0.04 0.48 -0.51 4.01 4.03 1k1sA1 GLY 165 HA3 0.02 0.08 0.17 -0.51 4.01 3.77 1k1sA1 VAL 166 H -0.02 0.25 0.23 -0.55 8.24 8.15 1k1sA1 VAL 166 HA 0.03 0.18 0.90 -0.75 4.13 4.50 1k1sA1 VAL 166 HB 0.03 -0.03 0.08 -0.04 2.12 2.16 1k1sA1 VAL 166 HG13 0.14 -0.03 -0.09 -0.04 0.97 0.94 1k1sA1 VAL 166 HG23 0.00 0.06 -0.25 -0.04 0.95 0.72 1k1sA1 ILE 167 H 0.14 0.77 0.23 -0.55 8.25 8.83 1k1sA1 ILE 167 HA -0.10 0.13 0.85 -0.75 4.18 4.30 1k1sA1 ILE 167 HB -0.10 -0.08 0.12 -0.04 1.89 1.80 1k1sA1 ILE 167 HG12 -0.62 0.12 -0.10 -0.04 1.49 0.86 1k1sA1 ILE 167 HG13 -0.28 -0.10 -0.58 -0.04 1.21 0.22 1k1sA1 ILE 167 HG23 -0.18 0.02 -0.16 -0.04 0.93 0.57 1k1sA1 ILE 167 HD13 -0.79 -0.01 -0.10 -0.04 0.88 -0.06 1k1sA1 ARG 168 H -0.04 0.14 0.06 -0.55 8.46 8.07 1k1sA1 ARG 168 HA -1.00 0.18 0.51 -0.75 4.34 3.28 1k1sA1 ARG 168 HB2 -0.10 -0.09 0.11 -0.04 1.90 1.78 1k1sA1 ARG 168 HB3 -0.24 0.01 0.12 -0.04 1.80 1.64 1k1sA1 ARG 168 HG2 0.30 0.06 -0.01 -0.04 1.67 1.98 1k1sA1 ARG 168 HG3 0.09 0.02 0.02 -0.04 1.67 1.76 1k1sA1 ARG 168 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 1k1sA1 ARG 168 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 1k1sA1 PRO 169 HA -0.21 0.10 0.44 -0.51 4.44 4.26 1k1sA1 PRO 169 HB2 -0.19 -0.00 0.08 -0.04 2.28 2.13 1k1sA1 PRO 169 HB3 -0.15 0.10 0.14 -0.04 2.02 2.07 1k1sA1 PRO 169 HG2 -0.33 0.04 0.12 -0.04 2.03 1.83 1k1sA1 PRO 169 HG3 -0.48 0.14 0.15 -0.04 2.03 1.80 1k1sA1 PRO 169 HD2 -0.63 0.05 0.22 -0.04 3.68 3.27 1k1sA1 PRO 169 HD3 -2.43 0.17 0.26 -0.04 3.65 1.60 1k1sA1 THR 170 H -0.16 0.04 -0.35 -0.55 8.28 7.26 1k1sA1 THR 170 HA -0.05 0.18 0.63 -0.75 4.39 4.39 1k1sA1 THR 170 HB -0.03 0.04 0.01 -0.04 4.32 4.30 1k1sA1 THR 170 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1k1sA1 GLU 171 H -0.08 0.25 -0.15 -0.55 8.60 8.08 1k1sA1 GLU 171 HA 0.01 0.16 0.71 -0.75 4.29 4.41 1k1sA1 GLU 171 HB2 0.03 0.03 0.21 -0.04 2.09 2.31 1k1sA1 GLU 171 HB3 -0.00 0.01 0.07 -0.04 1.99 2.03 1k1sA1 GLU 171 HG2 -0.07 -0.07 0.13 -0.04 2.34 2.29 1k1sA1 GLU 171 HG3 -0.06 0.07 -0.02 -0.04 2.34 2.29 1k1sA1 VAL 172 H -0.03 0.23 -0.61 -0.55 8.24 7.28 1k1sA1 VAL 172 HA 0.04 0.08 0.37 -0.75 4.13 3.86 1k1sA1 VAL 172 HB -0.01 0.00 0.16 -0.04 2.12 2.23 1k1sA1 VAL 172 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 1k1sA1 VAL 172 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.83 1k1sA1 GLN 173 H 0.02 0.22 0.02 -0.55 8.47 8.18 1k1sA1 GLN 173 HA 0.03 0.08 0.26 -0.75 4.36 3.98 1k1sA1 GLN 173 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1k1sA1 GLN 173 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1k1sA1 GLN 173 HG2 0.00 0.01 -0.00 -0.04 2.40 2.37 1k1sA1 GLN 173 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.24 1k1sA1 GLN 173 HE21 -0.00 0.21 0.01 -0.04 6.97 7.14 1k1sA1 GLN 173 HE22 -0.00 -0.06 0.05 -0.04 7.69 7.63 1k1sA1 ASP 174 H 0.04 0.03 -0.80 -0.55 8.40 7.12 1k1sA1 ASP 174 HA 0.02 0.06 0.45 -0.75 4.63 4.40 1k1sA1 ASP 174 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1k1sA1 ASP 174 HB3 0.06 0.09 0.04 -0.04 2.70 2.85 1k1sA1 PHE 175 H 0.19 0.48 0.05 -0.55 8.34 8.51 1k1sA1 PHE 175 HA -0.00 -0.01 0.34 -0.75 4.62 4.19 1k1sA1 PHE 175 HB2 0.00 0.08 0.21 -0.04 3.15 3.40 1k1sA1 PHE 175 HB3 0.00 0.06 0.19 -0.04 3.06 3.26 1k1sA1 PHE 175 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.15 1k1sA1 PHE 175 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 1k1sA1 PHE 175 HZ 0.02 0.01 -0.14 -0.04 7.32 7.17 1k1sA1 LEU 176 H 0.12 0.41 -0.29 -0.55 8.37 8.06 1k1sA1 LEU 176 HA -0.11 -0.00 0.29 -0.75 4.35 3.78 1k1sA1 LEU 176 HB2 0.02 0.09 -0.03 -0.04 1.64 1.68 1k1sA1 LEU 176 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 1k1sA1 LEU 176 HG 0.14 -0.03 -0.11 -0.04 1.64 1.60 1k1sA1 LEU 176 HD13 0.04 0.00 -0.14 -0.04 0.93 0.79 1k1sA1 LEU 176 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.86 1k1sA1 ASN 177 H -0.03 0.38 -0.33 -0.55 8.53 8.00 1k1sA1 ASN 177 HA -0.05 -0.05 0.45 -0.75 4.76 4.36 1k1sA1 ASN 177 HB2 -0.03 0.27 0.29 -0.04 2.88 3.37 1k1sA1 ASN 177 HB3 -0.03 -0.08 0.05 -0.04 2.79 2.68 1k1sA1 ASN 177 HD21 -0.01 -0.01 0.03 -0.04 7.03 6.99 1k1sA1 ASN 177 HD22 -0.02 -0.04 0.02 -0.04 7.74 7.66 1k1sA1 GLU 178 H -0.09 0.36 -0.01 -0.55 8.60 8.32 1k1sA1 GLU 178 HA -0.08 0.02 0.41 -0.75 4.29 3.89 1k1sA1 GLU 178 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1k1sA1 GLU 178 HB3 -0.09 0.06 0.08 -0.04 1.99 2.00 1k1sA1 GLU 178 HG2 -0.07 -0.00 0.19 -0.04 2.34 2.41 1k1sA1 GLU 178 HG3 -0.05 -0.03 0.09 -0.04 2.34 2.31 1k1sA1 LEU 179 H -0.18 0.39 -1.11 -0.55 8.37 6.92 1k1sA1 LEU 179 HA -0.30 0.06 0.72 -0.75 4.35 4.08 1k1sA1 LEU 179 HB2 -0.49 0.15 0.00 -0.04 1.64 1.26 1k1sA1 LEU 179 HB3 -0.19 0.15 0.17 -0.04 1.64 1.72 1k1sA1 LEU 179 HG -0.13 0.05 -0.32 -0.04 1.64 1.19 1k1sA1 LEU 179 HD13 -0.29 -0.02 -0.07 -0.04 0.93 0.51 1k1sA1 LEU 179 HD23 -0.08 -0.03 -0.12 -0.04 0.89 0.63 1k1sA1 ASP 180 H -0.11 0.17 0.17 -0.55 8.40 8.07 1k1sA1 ASP 180 HA -0.06 0.22 0.69 -0.75 4.63 4.72 1k1sA1 ASP 180 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.73 1k1sA1 ASP 180 HB3 -0.03 -0.10 0.05 -0.04 2.70 2.57 1k1sA1 ILE 181 H -0.05 0.56 0.13 -0.55 8.25 8.35 1k1sA1 ILE 181 HA -0.06 0.06 0.26 -0.75 4.18 3.69 1k1sA1 ILE 181 HB -0.03 0.05 0.00 -0.04 1.89 1.87 1k1sA1 ILE 181 HG12 -0.05 -0.00 -0.58 -0.04 1.49 0.82 1k1sA1 ILE 181 HG13 -0.04 0.10 -0.35 -0.04 1.21 0.88 1k1sA1 ILE 181 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 1k1sA1 ILE 181 HD13 -0.06 0.00 -0.22 -0.04 0.88 0.56 1k1sA1 ASP 182 H -0.02 0.12 -0.27 -0.55 8.40 7.67 1k1sA1 ASP 182 HA -0.01 0.09 0.32 -0.75 4.63 4.28 1k1sA1 GLU 183 H -0.02 0.51 -0.63 -0.55 8.60 7.91 1k1sA1 GLU 183 HA 0.02 0.16 0.74 -0.75 4.29 4.45 1k1sA1 GLU 183 HB2 -0.03 0.07 -0.02 -0.04 2.09 2.08 1k1sA1 GLU 183 HB3 0.02 -0.02 0.09 -0.04 1.99 2.05 1k1sA1 GLU 183 HG2 0.00 0.03 -0.17 -0.04 2.34 2.16 1k1sA1 GLU 183 HG3 -0.03 -0.09 -0.04 -0.04 2.34 2.14 1k1sA1 ILE 184 H -0.01 0.39 -0.21 -0.55 8.25 7.88 1k1sA1 ILE 184 HA 0.03 0.12 0.64 -0.75 4.18 4.21 1k1sA1 ILE 184 HB -0.02 0.10 0.11 -0.04 1.89 2.04 1k1sA1 ILE 184 HG12 -0.06 -0.02 -0.11 -0.04 1.49 1.26 1k1sA1 ILE 184 HG13 -0.05 0.07 -0.10 -0.04 1.21 1.08 1k1sA1 ILE 184 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.66 1k1sA1 ILE 184 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.60 1k1sA1 PRO 185 HA 0.04 0.05 0.44 -0.51 4.44 4.47 1k1sA1 PRO 185 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.26 1k1sA1 PRO 185 HB3 0.02 -0.00 0.03 -0.04 2.02 2.03 1k1sA1 PRO 185 HG2 0.03 -0.03 0.01 -0.04 2.03 2.01 1k1sA1 PRO 185 HG3 0.04 0.12 -0.00 -0.04 2.03 2.14 1k1sA1 PRO 185 HD2 0.12 0.02 0.19 -0.04 3.68 3.97 1k1sA1 PRO 185 HD3 0.06 0.35 0.36 -0.04 3.65 4.38 1k1sA1 GLY 186 H 0.02 0.16 0.09 -0.55 8.43 8.15 1k1sA1 GLY 186 HA2 -0.03 -0.03 0.29 -0.51 4.01 3.73 1k1sA1 GLY 186 HA3 -0.05 0.18 0.69 -0.51 4.01 4.31 1k1sA1 ILE 187 H 0.07 0.36 -0.31 -0.55 8.25 7.83 1k1sA1 ILE 187 HA 0.04 0.07 0.76 -0.75 4.18 4.31 1k1sA1 ILE 187 HB 0.03 0.20 0.01 -0.04 1.89 2.09 1k1sA1 ILE 187 HG12 0.12 0.04 -0.28 -0.04 1.49 1.33 1k1sA1 ILE 187 HG13 0.01 0.04 -0.09 -0.04 1.21 1.12 1k1sA1 ILE 187 HG23 0.01 0.03 -0.19 -0.04 0.93 0.74 1k1sA1 ILE 187 HD13 0.07 0.00 -0.15 -0.04 0.88 0.77 1k1sA1 GLY 188 H 0.01 0.12 0.14 -0.55 8.43 8.16 1k1sA1 GLY 188 HA2 0.01 0.15 0.48 -0.51 4.01 4.14 1k1sA1 GLY 188 HA3 0.00 -0.02 0.37 -0.51 4.01 3.86 1k1sA1 SER 189 H 0.00 0.21 0.18 -0.55 8.46 8.31 1k1sA1 SER 189 HA 0.00 0.17 0.39 -0.75 4.49 4.30 1k1sA1 SER 189 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 1k1sA1 SER 189 HB3 0.00 0.07 0.14 -0.04 3.93 4.10 1k1sA1 VAL 190 H 0.00 -0.00 -0.33 -0.55 8.24 7.36 1k1sA1 VAL 190 HA -0.00 0.16 0.53 -0.75 4.13 4.07 1k1sA1 VAL 190 HB -0.00 -0.04 0.06 -0.04 2.12 2.09 1k1sA1 VAL 190 HG13 -0.00 0.03 -0.09 -0.04 0.97 0.86 1k1sA1 VAL 190 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 1k1sA1 LEU 191 H -0.00 0.03 -0.12 -0.55 8.37 7.73 1k1sA1 LEU 191 HA -0.01 0.11 0.39 -0.75 4.35 4.09 1k1sA1 LEU 191 HB2 -0.00 -0.03 0.14 -0.04 1.64 1.71 1k1sA1 LEU 191 HB3 0.00 0.02 0.07 -0.04 1.64 1.70 1k1sA1 LEU 191 HG -0.01 -0.00 -0.10 -0.04 1.64 1.49 1k1sA1 LEU 191 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1k1sA1 LEU 191 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1k1sA1 ALA 192 H -0.00 0.34 -0.51 -0.55 8.40 7.69 1k1sA1 ALA 192 HA -0.01 0.07 0.38 -0.75 4.34 4.03 1k1sA1 ALA 192 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1k1sA1 ARG 193 H -0.01 0.35 -0.18 -0.55 8.46 8.07 1k1sA1 ARG 193 HA -0.01 0.04 0.38 -0.75 4.34 4.00 1k1sA1 ARG 193 HB2 -0.01 0.08 0.18 -0.04 1.90 2.12 1k1sA1 ARG 193 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 1k1sA1 ARG 193 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.66 1k1sA1 ARG 193 HG3 -0.00 0.43 0.24 -0.04 1.67 2.29 1k1sA1 ARG 193 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1k1sA1 ARG 193 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.16 1k1sA1 ARG 194 H -0.01 0.45 -0.19 -0.55 8.46 8.16 1k1sA1 ARG 194 HA -0.01 0.02 0.35 -0.75 4.34 3.95 1k1sA1 ARG 194 HB2 -0.01 0.00 0.08 -0.04 1.90 1.94 1k1sA1 ARG 194 HB3 -0.01 0.10 0.06 -0.04 1.80 1.91 1k1sA1 ARG 194 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 1k1sA1 ARG 194 HG3 -0.01 0.02 -0.17 -0.04 1.67 1.46 1k1sA1 ARG 194 HD2 -0.01 -0.03 0.09 -0.04 3.22 3.23 1k1sA1 ARG 194 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1k1sA1 LEU 195 H -0.01 0.39 -0.35 -0.55 8.37 7.85 1k1sA1 LEU 195 HA -0.02 0.00 0.40 -0.75 4.35 3.99 1k1sA1 LEU 195 HB2 -0.02 0.11 0.18 -0.04 1.64 1.88 1k1sA1 LEU 195 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 1k1sA1 LEU 195 HG -0.02 0.33 0.08 -0.04 1.64 2.00 1k1sA1 LEU 195 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.71 1k1sA1 LEU 195 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.75 1k1sA1 ASN 196 H -0.01 0.65 -0.10 -0.55 8.53 8.52 1k1sA1 ASN 196 HA -0.02 0.10 0.30 -0.75 4.76 4.39 1k1sA1 ASN 196 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 1k1sA1 ASN 196 HB3 -0.01 -0.09 0.01 -0.04 2.79 2.66 1k1sA1 ASN 196 HD21 -0.01 -0.14 -0.13 -0.04 7.03 6.70 1k1sA1 ASN 196 HD22 -0.01 -0.07 -0.13 -0.04 7.74 7.50 1k1sA1 GLU 197 H -0.01 0.48 -0.26 -0.55 8.60 8.26 1k1sA1 GLU 197 HA -0.01 0.00 0.44 -0.75 4.29 3.97 1k1sA1 GLU 197 HB2 -0.01 0.17 0.13 -0.04 2.09 2.33 1k1sA1 GLU 197 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 1k1sA1 GLU 197 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 1k1sA1 GLU 197 HG3 -0.01 0.38 -0.03 -0.04 2.34 2.64 1k1sA1 LEU 198 H -0.01 0.35 -0.39 -0.55 8.37 7.76 1k1sA1 LEU 198 HA -0.01 0.09 0.64 -0.75 4.35 4.31 1k1sA1 LEU 198 HB2 -0.02 0.06 0.14 -0.04 1.64 1.79 1k1sA1 LEU 198 HB3 -0.02 -0.07 0.14 -0.04 1.64 1.65 1k1sA1 LEU 198 HG -0.01 0.14 -0.01 -0.04 1.64 1.72 1k1sA1 LEU 198 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1k1sA1 LEU 198 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 1k1sA1 GLY 199 H -0.01 0.36 -0.52 -0.55 8.43 7.71 1k1sA1 GLY 199 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1k1sA1 GLY 199 HA3 -0.01 0.14 0.72 -0.51 4.01 4.35 1k1sA1 ILE 200 H -0.02 0.60 -0.12 -0.55 8.25 8.17 1k1sA1 ILE 200 HA -0.02 0.08 0.65 -0.75 4.18 4.13 1k1sA1 ILE 200 HB -0.02 -0.07 -0.03 -0.04 1.89 1.72 1k1sA1 ILE 200 HG12 -0.02 0.07 -0.16 -0.04 1.49 1.34 1k1sA1 ILE 200 HG13 -0.02 -0.06 -0.09 -0.04 1.21 0.99 1k1sA1 ILE 200 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.58 1k1sA1 ILE 200 HD13 -0.02 0.00 -0.27 -0.04 0.88 0.55 1k1sA1 GLN 201 H -0.03 0.16 0.14 -0.55 8.47 8.20 1k1sA1 GLN 201 HA -0.02 0.16 0.84 -0.75 4.36 4.59 1k1sA1 GLN 201 HB2 -0.02 -0.00 0.11 -0.04 2.15 2.19 1k1sA1 GLN 201 HB3 -0.03 -0.02 -0.04 -0.04 2.02 1.89 1k1sA1 GLN 201 HG2 -0.02 0.05 -0.24 -0.04 2.40 2.15 1k1sA1 GLN 201 HG3 -0.02 0.00 -0.04 -0.04 2.39 2.30 1k1sA1 GLN 201 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1k1sA1 GLN 201 HE22 -0.01 0.14 -0.06 -0.04 7.69 7.72 1k1sA1 LYS 202 H -0.03 0.05 0.18 -0.55 8.42 8.07 1k1sA1 LYS 202 HA -0.06 0.24 0.90 -0.75 4.32 4.65 1k1sA1 LYS 202 HB2 -0.04 -0.14 0.10 -0.04 1.87 1.74 1k1sA1 LYS 202 HB3 -0.06 0.33 0.19 -0.04 1.79 2.21 1k1sA1 LYS 202 HG2 -0.04 -0.11 -0.11 -0.04 1.46 1.16 1k1sA1 LYS 202 HG3 -0.04 0.03 -0.04 -0.04 1.46 1.36 1k1sA1 LYS 202 HD2 -0.07 0.06 -0.33 -0.04 1.69 1.31 1k1sA1 LYS 202 HD3 -0.05 0.02 -0.31 -0.04 1.68 1.30 1k1sA1 LYS 202 HE2 -0.03 -0.04 -0.11 -0.04 2.99 2.76 1k1sA1 LYS 202 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.84 1k1sA1 LEU 203 H -0.08 0.93 0.33 -0.55 8.37 9.00 1k1sA1 LEU 203 HA -0.07 0.00 0.35 -0.75 4.35 3.87 1k1sA1 LEU 203 HB2 -0.10 0.01 0.03 -0.04 1.64 1.54 1k1sA1 LEU 203 HB3 -0.09 0.30 0.19 -0.04 1.64 2.00 1k1sA1 LEU 203 HG -0.08 -0.04 -0.16 -0.04 1.64 1.32 1k1sA1 LEU 203 HD13 -0.14 0.00 -0.01 -0.04 0.93 0.75 1k1sA1 LEU 203 HD23 -0.09 -0.01 -0.22 -0.04 0.89 0.53 1k1sA1 ARG 204 H -0.06 0.25 -0.12 -0.55 8.46 7.99 1k1sA1 ARG 204 HA -0.04 0.12 0.47 -0.75 4.34 4.15 1k1sA1 ARG 204 HB2 -0.03 0.01 0.07 -0.04 1.90 1.91 1k1sA1 ARG 204 HB3 -0.04 0.05 0.14 -0.04 1.80 1.91 1k1sA1 ARG 204 HG2 -0.04 0.05 0.05 -0.04 1.67 1.69 1k1sA1 ARG 204 HG3 -0.03 0.00 -0.20 -0.04 1.67 1.40 1k1sA1 ARG 204 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.11 1k1sA1 ARG 204 HD3 -0.03 -0.02 -0.01 -0.04 3.22 3.12 1k1sA1 ASP 205 H -0.04 0.27 -0.37 -0.55 8.40 7.72 1k1sA1 ASP 205 HA -0.02 0.07 0.28 -0.75 4.63 4.21 1k1sA1 ASP 205 HB2 -0.03 0.10 0.04 -0.04 2.71 2.78 1k1sA1 ASP 205 HB3 -0.02 0.11 0.11 -0.04 2.70 2.86 1k1sA1 ILE 206 H -0.03 0.33 -0.84 -0.55 8.25 7.16 1k1sA1 ILE 206 HA -0.01 0.05 0.39 -0.75 4.18 3.86 1k1sA1 ILE 206 HB -0.03 0.23 0.06 -0.04 1.89 2.10 1k1sA1 ILE 206 HG12 -0.03 -0.06 -0.09 -0.04 1.49 1.27 1k1sA1 ILE 206 HG13 -0.04 0.03 -0.05 -0.04 1.21 1.11 1k1sA1 ILE 206 HG23 0.00 -0.04 -0.18 -0.04 0.93 0.67 1k1sA1 ILE 206 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 1k1sA1 LEU 207 H -0.02 0.49 -0.17 -0.55 8.37 8.13 1k1sA1 LEU 207 HA 0.00 0.03 0.50 -0.75 4.35 4.13 1k1sA1 LEU 207 HB2 -0.01 0.12 0.18 -0.04 1.64 1.88 1k1sA1 LEU 207 HB3 -0.01 -0.07 0.20 -0.04 1.64 1.72 1k1sA1 LEU 207 HG -0.02 -0.01 0.06 -0.04 1.64 1.63 1k1sA1 LEU 207 HD13 -0.02 0.04 0.06 -0.04 0.93 0.98 1k1sA1 LEU 207 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1k1sA1 SER 208 H -0.00 0.35 -1.17 -0.55 8.46 7.09 1k1sA1 SER 208 HA -0.00 0.02 0.46 -0.75 4.49 4.21 1k1sA1 SER 208 HB2 -0.01 0.06 -0.16 -0.04 3.95 3.80 1k1sA1 SER 208 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 1k1sA1 LYS 209 H 0.01 0.24 -0.02 -0.55 8.42 8.10 1k1sA1 LYS 209 HA 0.00 -0.00 0.46 -0.75 4.32 4.03 1k1sA1 LYS 209 HB2 -0.00 0.27 -0.06 -0.04 1.87 2.03 1k1sA1 LYS 209 HB3 0.00 0.03 -0.10 -0.04 1.79 1.68 1k1sA1 LYS 209 HG2 -0.00 0.07 -0.32 -0.04 1.46 1.17 1k1sA1 LYS 209 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.39 1k1sA1 LYS 209 HD2 -0.01 0.08 -0.09 -0.04 1.69 1.63 1k1sA1 LYS 209 HD3 -0.02 -0.04 -0.14 -0.04 1.68 1.44 1k1sA1 LYS 209 HE2 -0.03 -0.12 -0.58 -0.04 2.99 2.22 1k1sA1 LYS 209 HE3 -0.02 -0.01 -0.12 -0.04 2.99 2.80 1k1sA1 ASN 210 H 0.01 0.15 0.10 -0.55 8.53 8.25 1k1sA1 ASN 210 HA 0.05 0.04 0.41 -0.75 4.76 4.50 1k1sA1 ASN 210 HB2 0.02 0.11 0.14 -0.04 2.88 3.11 1k1sA1 ASN 210 HB3 0.01 0.04 0.15 -0.04 2.79 2.94 1k1sA1 ASN 210 HD21 0.05 0.02 0.06 -0.04 7.03 7.12 1k1sA1 ASN 210 HD22 0.05 0.11 0.12 -0.04 7.74 7.98 1k1sA1 TYR 211 H 0.16 0.16 0.23 -0.55 8.29 8.29 1k1sA1 TYR 211 HA -0.01 0.22 0.44 -0.75 4.56 4.46 1k1sA1 TYR 211 HB2 -0.01 0.12 0.15 -0.04 3.06 3.29 1k1sA1 TYR 211 HB3 -0.00 -0.06 0.15 -0.04 2.98 3.02 1k1sA1 TYR 211 HD2 -0.00 0.04 -0.06 -0.04 7.15 7.09 1k1sA1 TYR 211 HE2 0.00 0.02 -0.18 -0.04 6.85 6.65 1k1sA1 ASN 212 H 0.07 0.13 -0.07 -0.55 8.53 8.12 1k1sA1 ASN 212 HA -0.15 0.07 0.45 -0.75 4.76 4.37 1k1sA1 ASN 212 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 1k1sA1 ASN 212 HB3 -0.02 0.06 0.03 -0.04 2.79 2.82 1k1sA1 ASN 212 HD21 0.12 0.05 0.00 -0.04 7.03 7.17 1k1sA1 ASN 212 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1k1sA1 GLU 213 H -0.03 0.07 -0.42 -0.55 8.60 7.68 1k1sA1 GLU 213 HA -0.04 0.08 0.38 -0.75 4.29 3.95 1k1sA1 GLU 213 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.00 1k1sA1 GLU 213 HB3 -0.02 0.20 0.01 -0.04 1.99 2.14 1k1sA1 GLU 213 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 1k1sA1 GLU 213 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.33 1k1sA1 LEU 214 H -0.12 0.17 -0.69 -0.55 8.37 7.18 1k1sA1 LEU 214 HA -0.07 0.17 0.62 -0.75 4.35 4.31 1k1sA1 LEU 214 HB2 -0.05 0.13 -0.03 -0.04 1.64 1.65 1k1sA1 LEU 214 HB3 -0.17 0.09 0.13 -0.04 1.64 1.64 1k1sA1 LEU 214 HG -0.05 0.01 0.00 -0.04 1.64 1.57 1k1sA1 LEU 214 HD13 0.02 0.02 -0.03 -0.04 0.93 0.89 1k1sA1 LEU 214 HD23 -0.08 -0.05 -0.15 -0.04 0.89 0.56 1k1sA1 GLU 215 H -0.29 0.40 -0.01 -0.55 8.60 8.15 1k1sA1 GLU 215 HA -0.19 -0.09 0.48 -0.75 4.29 3.74 1k1sA1 GLU 215 HB2 -0.24 0.11 0.17 -0.04 2.09 2.09 1k1sA1 GLU 215 HB3 -0.16 -0.08 -0.03 -0.04 1.99 1.67 1k1sA1 GLU 215 HG2 -0.49 -0.06 -0.11 -0.04 2.34 1.63 1k1sA1 GLU 215 HG3 -1.22 0.24 -0.03 -0.04 2.34 1.29 1k1sA1 LYS 216 H -0.10 0.47 -0.18 -0.55 8.42 8.06 1k1sA1 LYS 216 HA -0.05 0.04 0.34 -0.75 4.32 3.89 1k1sA1 LYS 216 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 1k1sA1 LYS 216 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 1k1sA1 LYS 216 HG2 -0.05 0.07 -0.03 -0.04 1.46 1.40 1k1sA1 LYS 216 HG3 -0.04 0.07 -0.22 -0.04 1.46 1.23 1k1sA1 LYS 216 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 1k1sA1 LYS 216 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 1k1sA1 LYS 216 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.87 1k1sA1 LYS 216 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.85 1k1sA1 ILE 217 H -0.06 -0.08 -1.26 -0.55 8.25 6.29 1k1sA1 ILE 217 HA -0.03 0.16 0.78 -0.75 4.18 4.34 1k1sA1 ILE 217 HB -0.04 0.09 0.01 -0.04 1.89 1.90 1k1sA1 ILE 217 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 1k1sA1 ILE 217 HG13 -0.04 -0.13 -0.60 -0.04 1.21 0.40 1k1sA1 ILE 217 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.73 1k1sA1 ILE 217 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1k1sA1 THR 218 H -0.06 0.33 0.15 -0.55 8.28 8.16 1k1sA1 THR 218 HA -0.02 0.12 0.74 -0.75 4.39 4.48 1k1sA1 THR 218 HB -0.06 0.14 0.14 -0.04 4.32 4.50 1k1sA1 THR 218 HG23 0.00 0.04 -0.38 -0.04 1.22 0.84 1k1sA1 GLY 219 H -0.07 0.10 0.25 -0.55 8.43 8.16 1k1sA1 GLY 219 HA2 -0.03 0.09 0.39 -0.51 4.01 3.95 1k1sA1 GLY 219 HA3 -0.01 0.20 0.87 -0.51 4.01 4.55 1k1sA1 LYS 220 H -0.01 0.21 0.14 -0.55 8.42 8.21 1k1sA1 LYS 220 HA 0.04 0.04 0.35 -0.75 4.32 4.01 1k1sA1 LYS 220 HB2 0.03 -0.02 0.14 -0.04 1.87 1.98 1k1sA1 LYS 220 HB3 0.07 0.06 0.01 -0.04 1.79 1.89 1k1sA1 LYS 220 HG2 0.05 0.01 0.06 -0.04 1.46 1.54 1k1sA1 LYS 220 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 1k1sA1 LYS 220 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 1k1sA1 LYS 220 HD3 0.05 0.02 0.01 -0.04 1.68 1.72 1k1sA1 LYS 220 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 1k1sA1 LYS 220 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1k1sA1 ALA 221 H 0.03 0.10 -0.19 -0.55 8.40 7.78 1k1sA1 ALA 221 HA 0.06 0.08 0.37 -0.75 4.34 4.09 1k1sA1 ALA 221 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 1k1sA1 LYS 222 H 0.04 0.17 -0.11 -0.55 8.42 7.97 1k1sA1 LYS 222 HA 0.18 0.05 0.36 -0.75 4.32 4.15 1k1sA1 LYS 222 HB2 0.04 0.11 -0.06 -0.04 1.87 1.91 1k1sA1 LYS 222 HB3 0.09 0.01 -0.01 -0.04 1.79 1.84 1k1sA1 LYS 222 HG2 0.06 0.04 -0.00 -0.04 1.46 1.52 1k1sA1 LYS 222 HG3 0.03 -0.09 0.05 -0.04 1.46 1.40 1k1sA1 LYS 222 HD2 0.02 0.12 0.09 -0.04 1.69 1.87 1k1sA1 LYS 222 HD3 0.04 -0.04 0.05 -0.04 1.68 1.69 1k1sA1 LYS 222 HE2 0.01 0.33 0.15 -0.04 2.99 3.44 1k1sA1 LYS 222 HE3 0.00 -0.06 0.07 -0.04 2.99 2.96 1k1sA1 ALA 223 H 0.05 0.58 -0.41 -0.55 8.40 8.08 1k1sA1 ALA 223 HA 0.02 0.08 0.43 -0.75 4.34 4.12 1k1sA1 ALA 223 HB3 -0.06 -0.01 -0.05 -0.04 1.41 1.24 1k1sA1 LEU 224 H 0.16 0.59 -0.00 -0.55 8.37 8.58 1k1sA1 LEU 224 HA 0.14 0.00 0.39 -0.75 4.35 4.13 1k1sA1 LEU 224 HB2 0.13 0.16 0.16 -0.04 1.64 2.06 1k1sA1 LEU 224 HB3 0.11 -0.05 0.01 -0.04 1.64 1.67 1k1sA1 LEU 224 HG 0.21 0.14 0.16 -0.04 1.64 2.10 1k1sA1 LEU 224 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.93 1k1sA1 LEU 224 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 1k1sA1 TYR 225 H 0.17 0.43 -0.25 -0.55 8.29 8.10 1k1sA1 TYR 225 HA -0.20 -0.01 0.37 -0.75 4.56 3.97 1k1sA1 TYR 225 HB2 -0.12 -0.01 0.03 -0.04 3.06 2.92 1k1sA1 TYR 225 HB3 -0.09 0.03 0.12 -0.04 2.98 3.00 1k1sA1 TYR 225 HD2 -0.73 -0.04 -0.02 -0.04 7.15 6.31 1k1sA1 TYR 225 HE2 -0.31 0.01 -0.07 -0.04 6.85 6.44 1k1sA1 LEU 226 H -0.08 0.59 -0.19 -0.55 8.37 8.15 1k1sA1 LEU 226 HA -0.49 0.02 0.37 -0.75 4.35 3.49 1k1sA1 LEU 226 HB2 -0.07 0.07 0.16 -0.04 1.64 1.76 1k1sA1 LEU 226 HB3 -0.13 -0.02 -0.03 -0.04 1.64 1.42 1k1sA1 LEU 226 HG -0.11 0.16 0.06 -0.04 1.64 1.71 1k1sA1 LEU 226 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 1k1sA1 LEU 226 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.51 1k1sA1 LEU 227 H 0.00 0.66 -0.12 -0.55 8.37 8.36 1k1sA1 LEU 227 HA -0.02 0.06 0.34 -0.75 4.35 3.99 1k1sA1 LEU 227 HB2 0.10 0.21 0.12 -0.04 1.64 2.03 1k1sA1 LEU 227 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.55 1k1sA1 LEU 227 HG 0.07 0.05 -0.03 -0.04 1.64 1.69 1k1sA1 LEU 227 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 1k1sA1 LEU 227 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.78 1k1sA1 LYS 228 H -0.00 0.63 -0.20 -0.55 8.42 8.29 1k1sA1 LYS 228 HA 0.02 0.05 0.40 -0.75 4.32 4.04 1k1sA1 LYS 228 HB2 0.13 0.12 0.06 -0.04 1.87 2.13 1k1sA1 LYS 228 HB3 0.17 -0.15 -0.27 -0.04 1.79 1.49 1k1sA1 LYS 228 HG2 0.06 -0.06 -0.03 -0.04 1.46 1.39 1k1sA1 LYS 228 HG3 0.07 0.27 0.08 -0.04 1.46 1.85 1k1sA1 LYS 228 HD2 0.31 -0.02 -0.13 -0.04 1.69 1.81 1k1sA1 LYS 228 HD3 0.17 0.05 -0.11 -0.04 1.68 1.75 1k1sA1 LYS 228 HE2 0.10 -0.04 -0.07 -0.04 2.99 2.94 1k1sA1 LYS 228 HE3 0.10 -0.02 -0.06 -0.04 2.99 2.97 1k1sA1 LEU 229 H -0.16 0.70 -0.13 -0.55 8.37 8.24 1k1sA1 LEU 229 HA -0.01 -0.14 0.37 -0.75 4.35 3.82 1k1sA1 LEU 229 HB2 -0.49 0.11 0.13 -0.04 1.64 1.35 1k1sA1 LEU 229 HB3 -0.34 0.16 0.10 -0.04 1.64 1.51 1k1sA1 LEU 229 HG -0.12 0.02 -0.10 -0.04 1.64 1.40 1k1sA1 LEU 229 HD13 0.02 -0.04 0.00 -0.04 0.93 0.87 1k1sA1 LEU 229 HD23 -0.38 0.01 -0.07 -0.04 0.89 0.41 1k1sA1 ALA 230 H -0.08 0.43 -0.57 -0.55 8.40 7.63 1k1sA1 ALA 230 HA -0.05 0.05 0.42 -0.75 4.34 4.01 1k1sA1 ALA 230 HB3 -0.05 0.04 0.05 -0.04 1.41 1.41 1k1sA1 GLN 231 H -0.01 0.35 -0.53 -0.55 8.47 7.73 1k1sA1 GLN 231 HA 0.00 0.16 0.81 -0.75 4.36 4.58 1k1sA1 GLN 231 HB2 0.01 -0.07 0.06 -0.04 2.15 2.11 1k1sA1 GLN 231 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 1k1sA1 GLN 231 HG2 -0.01 0.04 -0.17 -0.04 2.40 2.22 1k1sA1 GLN 231 HG3 -0.01 0.23 -0.22 -0.04 2.39 2.34 1k1sA1 GLN 231 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1k1sA1 GLN 231 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 1k1sA1 ASN 232 H 0.02 0.17 -0.03 -0.55 8.53 8.15 1k1sA1 ASN 232 HA 0.07 -0.03 0.28 -0.75 4.76 4.32 1k1sA1 ASN 232 HB2 0.04 -0.01 -0.26 -0.04 2.88 2.61 1k1sA1 ASN 232 HB3 0.03 0.27 0.17 -0.04 2.79 3.21 1k1sA1 ASN 232 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1k1sA1 ASN 232 HD22 0.02 0.08 0.05 -0.04 7.74 7.85 1k1sA1 LYS 233 H 0.06 0.44 -0.21 -0.55 8.42 8.15 1k1sA1 LYS 233 HA 0.04 0.17 0.56 -0.75 4.32 4.34 1k1sA1 LYS 233 HB2 0.06 -0.03 0.03 -0.04 1.87 1.88 1k1sA1 LYS 233 HB3 0.04 -0.02 0.14 -0.04 1.79 1.90 1k1sA1 LYS 233 HG2 0.02 0.03 -0.05 -0.04 1.46 1.41 1k1sA1 LYS 233 HG3 0.02 0.06 -0.16 -0.04 1.46 1.35 1k1sA1 LYS 233 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1k1sA1 LYS 233 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.61 1k1sA1 LYS 233 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1k1sA1 LYS 233 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1k1sA1 TYR 234 H 0.17 0.06 -0.78 -0.55 8.29 7.20 1k1sA1 TYR 234 HA 0.04 0.22 0.67 -0.75 4.56 4.73 1k1sA1 TYR 234 HB2 0.06 -0.03 -0.17 -0.04 3.06 2.89 1k1sA1 TYR 234 HB3 0.07 -0.03 0.06 -0.04 2.98 3.05 1k1sA1 TYR 234 HD2 0.11 -0.03 0.01 -0.04 7.15 7.19 1k1sA1 TYR 234 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1k1sA1 SER 235 H -0.01 0.30 -0.58 -0.55 8.46 7.63 1k1sA1 SER 235 HA -0.00 0.03 0.78 -0.75 4.49 4.54 1k1sA1 GLU 236 H -0.18 0.17 -0.08 -0.55 8.60 7.97 1k1sA1 GLU 236 HA -0.12 0.15 0.53 -0.75 4.29 4.10 1k1sA1 GLU 236 HB2 -0.16 0.10 0.00 -0.04 2.09 1.99 1k1sA1 GLU 236 HB3 -0.29 -0.01 -0.01 -0.04 1.99 1.64 1k1sA1 GLU 236 HG2 -0.21 -0.05 0.10 -0.04 2.34 2.14 1k1sA1 GLU 236 HG3 -0.17 -0.00 -0.02 -0.04 2.34 2.11 1k1sA1 PRO 237 HA -0.02 0.05 0.38 -0.51 4.44 4.34 1k1sA1 PRO 237 HB2 -0.03 -0.00 -0.11 -0.04 2.28 2.10 1k1sA1 PRO 237 HB3 -0.01 0.03 0.03 -0.04 2.02 2.02 1k1sA1 PRO 237 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1k1sA1 PRO 237 HG3 -0.02 0.09 0.05 -0.04 2.03 2.10 1k1sA1 PRO 237 HD2 -0.06 0.07 0.16 -0.04 3.68 3.80 1k1sA1 PRO 237 HD3 -0.06 0.21 0.26 -0.04 3.65 4.02 1k1sA1 VAL 238 H -0.00 0.12 0.05 -0.55 8.24 7.86 1k1sA1 VAL 238 HA -0.04 0.11 0.58 -0.75 4.13 4.02 1k1sA1 VAL 238 HB 0.04 -0.05 0.07 -0.04 2.12 2.13 1k1sA1 VAL 238 HG13 0.08 0.01 -0.40 -0.04 0.97 0.62 1k1sA1 VAL 238 HG23 0.06 0.00 -0.15 -0.04 0.95 0.82 1k1sA1 GLU 239 H -0.04 0.20 0.06 -0.55 8.60 8.27 1k1sA1 GLU 239 HA -0.01 0.05 0.35 -0.75 4.29 3.92 1k1sA1 GLU 239 HB2 -0.02 -0.04 -0.02 -0.04 2.09 1.97 1k1sA1 GLU 239 HB3 -0.01 0.04 -0.08 -0.04 1.99 1.90 1k1sA1 GLU 239 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.23 1k1sA1 GLU 239 HG3 -0.04 0.07 -0.08 -0.04 2.34 2.24 1k1sA1 ASN 240 H 0.01 0.15 0.09 -0.55 8.53 8.22 1k1sA1 ASN 240 HA 0.02 0.26 0.70 -0.75 4.76 4.99 1k1sA1 ASN 240 HB2 0.01 -0.03 0.19 -0.04 2.88 3.01 1k1sA1 ASN 240 HB3 0.01 0.07 0.32 -0.04 2.79 3.15 1k1sA1 ASN 240 HD21 0.01 0.11 0.11 -0.04 7.03 7.22 1k1sA1 ASN 240 HD22 0.01 0.04 0.26 -0.04 7.74 8.01 1k1sA1 LYS 241 H 0.02 0.41 0.13 -0.55 8.42 8.43 1k1sA1 LYS 241 HA 0.01 0.03 0.89 -0.75 4.32 4.50 1k1sA1 LYS 241 HB2 0.01 0.07 -0.15 -0.04 1.87 1.75 1k1sA1 LYS 241 HB3 0.01 -0.00 -0.31 -0.04 1.79 1.44 1k1sA1 LYS 241 HG2 0.01 -0.07 -0.31 -0.04 1.46 1.05 1k1sA1 LYS 241 HG3 0.01 -0.03 -0.44 -0.04 1.46 0.97 1k1sA1 LYS 241 HD2 0.01 0.00 -0.25 -0.04 1.69 1.41 1k1sA1 LYS 241 HD3 0.00 0.02 -0.19 -0.04 1.68 1.47 1k1sA1 LYS 241 HE2 -0.02 -0.04 -0.14 -0.04 2.99 2.76 1k1sA1 LYS 241 HE3 -0.00 -0.01 -0.20 -0.04 2.99 2.73 1k1sA1 SER 242 H 0.02 0.53 0.25 -0.55 8.46 8.71 1k1sA1 SER 242 HA 0.03 0.16 1.01 -0.75 4.49 4.94 1k1sA1 SER 242 HB2 0.04 0.05 -0.02 -0.04 3.95 3.97 1k1sA1 SER 242 HB3 0.04 0.01 0.13 -0.04 3.93 4.06 1k1sA1 LYS 243 H 0.03 0.76 0.21 -0.55 8.42 8.86 1k1sA1 LYS 243 HA 0.01 -0.02 0.86 -0.75 4.32 4.43 1k1sA1 LYS 243 HB2 0.02 0.25 0.18 -0.04 1.87 2.28 1k1sA1 LYS 243 HB3 0.01 -0.05 0.21 -0.04 1.79 1.93 1k1sA1 LYS 243 HG2 0.01 -0.05 -0.13 -0.04 1.46 1.25 1k1sA1 LYS 243 HG3 0.02 0.02 -0.18 -0.04 1.46 1.29 1k1sA1 LYS 243 HD2 -0.00 -0.03 -0.08 -0.04 1.69 1.54 1k1sA1 LYS 243 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1k1sA1 LYS 243 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 1k1sA1 LYS 243 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1k1sA1 ILE 244 H 0.02 0.06 -0.32 -0.55 8.25 7.45 1k1sA1 ILE 244 HA -0.03 0.14 0.72 -0.75 4.18 4.26 1k1sA1 ILE 244 HB 0.04 -0.02 0.06 -0.04 1.89 1.93 1k1sA1 ILE 244 HG12 0.00 -0.04 -0.16 -0.04 1.49 1.25 1k1sA1 ILE 244 HG13 0.02 -0.04 -0.22 -0.04 1.21 0.93 1k1sA1 ILE 244 HG23 -0.18 0.05 -0.12 -0.04 0.93 0.64 1k1sA1 ILE 244 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 1k1sA1 PRO 245 HA -0.04 0.25 0.51 -0.51 4.44 4.65 1k1sA1 PRO 245 HB2 -0.05 -0.04 -0.04 -0.04 2.28 2.12 1k1sA1 PRO 245 HB3 -0.01 -0.00 -0.03 -0.04 2.02 1.94 1k1sA1 PRO 245 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1k1sA1 PRO 245 HG3 -0.01 0.03 0.01 -0.04 2.03 2.02 1k1sA1 PRO 245 HD2 -0.06 0.02 0.21 -0.04 3.68 3.81 1k1sA1 PRO 245 HD3 -0.03 0.42 0.43 -0.04 3.65 4.43 1k1sA1 HIS 246 H 0.03 0.47 0.26 -0.55 8.41 8.63 1k1sA1 HIS 246 HA 0.04 0.04 0.64 -0.75 4.63 4.60 1k1sA1 HIS 246 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.24 1k1sA1 HIS 246 HB3 0.00 0.02 0.00 -0.04 3.20 3.19 1k1sA1 HIS 246 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.80 1k1sA1 HIS 246 HE1 0.04 -0.10 0.02 -0.04 7.75 7.66 1k1sA1 GLY 247 H 0.17 0.24 0.19 -0.55 8.43 8.48 1k1sA1 GLY 247 HA2 0.04 0.08 0.86 -0.51 4.01 4.48 1k1sA1 GLY 247 HA3 0.06 0.05 0.53 -0.51 4.01 4.14 1k1sA1 ARG 248 H -0.00 0.24 0.29 -0.55 8.46 8.44 1k1sA1 ARG 248 HA 0.18 0.15 1.01 -0.75 4.34 4.93 1k1sA1 ARG 248 HB2 0.07 0.02 -0.07 -0.04 1.90 1.88 1k1sA1 ARG 248 HB3 0.05 0.12 0.23 -0.04 1.80 2.15 1k1sA1 ARG 248 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.64 1k1sA1 ARG 248 HG3 0.07 0.01 -0.20 -0.04 1.67 1.52 1k1sA1 ARG 248 HD2 0.14 -0.15 0.23 -0.04 3.22 3.41 1k1sA1 ARG 248 HD3 0.09 -0.01 0.05 -0.04 3.22 3.31 1k1sA1 TYR 249 H 0.36 0.19 0.20 -0.55 8.29 8.48 1k1sA1 TYR 249 HA 0.03 0.15 0.93 -0.75 4.56 4.92 1k1sA1 TYR 249 HB2 0.02 0.01 -0.01 -0.04 3.06 3.04 1k1sA1 TYR 249 HB3 0.01 -0.02 -0.13 -0.04 2.98 2.80 1k1sA1 TYR 249 HD2 0.02 0.00 -0.19 -0.04 7.15 6.94 1k1sA1 TYR 249 HE2 0.02 0.03 -0.20 -0.04 6.85 6.66 1k1sA1 LEU 250 H 0.10 0.49 0.19 -0.55 8.37 8.59 1k1sA1 LEU 250 HA 0.06 0.12 0.81 -0.75 4.35 4.59 1k1sA1 LEU 250 HB2 0.08 0.06 0.04 -0.04 1.64 1.79 1k1sA1 LEU 250 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 1k1sA1 LEU 250 HG 0.08 -0.05 -0.48 -0.04 1.64 1.15 1k1sA1 LEU 250 HD13 0.15 0.04 -0.08 -0.04 0.93 0.99 1k1sA1 LEU 250 HD23 0.08 0.06 0.05 -0.04 0.89 1.05 1k1sA1 THR 251 H -0.02 0.18 0.15 -0.55 8.28 8.04 1k1sA1 THR 251 HA -0.07 0.12 0.99 -0.75 4.39 4.68 1k1sA1 THR 251 HB -0.05 -0.02 0.11 -0.04 4.32 4.32 1k1sA1 THR 251 HG23 -0.06 0.10 -0.08 -0.04 1.22 1.14 1k1sA1 LEU 252 H -0.18 0.46 0.25 -0.55 8.37 8.35 1k1sA1 LEU 252 HA -0.84 0.10 0.46 -0.75 4.35 3.31 1k1sA1 LEU 252 HB2 -0.25 0.02 -0.09 -0.04 1.64 1.28 1k1sA1 LEU 252 HB3 -0.41 0.00 0.07 -0.04 1.64 1.26 1k1sA1 LEU 252 HG -0.15 0.08 -0.11 -0.04 1.64 1.42 1k1sA1 LEU 252 HD13 -0.10 0.03 -0.06 -0.04 0.93 0.76 1k1sA1 LEU 252 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 1k1sA1 PRO 253 HA -0.07 0.08 0.41 -0.51 4.44 4.35 1k1sA1 PRO 253 HB2 0.13 0.01 0.06 -0.04 2.28 2.43 1k1sA1 PRO 253 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1k1sA1 PRO 253 HG2 -0.77 0.04 0.01 -0.04 2.03 1.27 1k1sA1 PRO 253 HG3 -0.05 0.02 0.07 -0.04 2.03 2.03 1k1sA1 PRO 253 HD2 -0.54 0.08 0.19 -0.04 3.68 3.37 1k1sA1 PRO 253 HD3 -0.63 0.14 0.19 -0.04 3.65 3.30 1k1sA1 TYR 254 H -0.36 0.13 -0.71 -0.55 8.29 6.81 1k1sA1 TYR 254 HA -0.03 0.04 0.36 -0.75 4.56 4.18 1k1sA1 TYR 254 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 1k1sA1 TYR 254 HB3 -0.01 0.23 0.13 -0.04 2.98 3.29 1k1sA1 TYR 254 HD2 -0.00 0.12 -0.40 -0.04 7.15 6.83 1k1sA1 TYR 254 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.72 1k1sA1 ASN 255 H 0.08 0.11 0.10 -0.55 8.53 8.28 1k1sA1 ASN 255 HA -0.03 0.28 0.71 -0.75 4.76 4.96 1k1sA1 ASN 255 HB2 0.02 -0.07 -0.53 -0.04 2.88 2.25 1k1sA1 ASN 255 HB3 0.00 -0.02 0.01 -0.04 2.79 2.75 1k1sA1 ASN 255 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1k1sA1 ASN 255 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.67 1k1sA1 THR 256 H -0.01 0.38 0.32 -0.55 8.28 8.43 1k1sA1 THR 256 HA 0.08 0.15 0.67 -0.75 4.39 4.53 1k1sA1 THR 256 HB 0.11 -0.32 0.26 -0.04 4.32 4.33 1k1sA1 THR 256 HG23 0.37 0.04 -0.24 -0.04 1.22 1.35 1k1sA1 ARG 257 H 0.05 0.14 0.18 -0.55 8.46 8.29 1k1sA1 ARG 257 HA 0.02 0.24 0.81 -0.75 4.34 4.65 1k1sA1 ARG 257 HB2 0.02 0.13 0.19 -0.04 1.90 2.20 1k1sA1 ARG 257 HB3 0.02 0.01 -0.11 -0.04 1.80 1.68 1k1sA1 ARG 257 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.58 1k1sA1 ARG 257 HG3 0.03 -0.00 -0.08 -0.04 1.67 1.58 1k1sA1 ARG 257 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 1k1sA1 ARG 257 HD3 0.02 0.01 0.00 -0.04 3.22 3.21 1k1sA1 ASP 258 H 0.05 0.07 0.07 -0.55 8.40 8.03 1k1sA1 ASP 258 HA 0.03 0.16 0.65 -0.75 4.63 4.72 1k1sA1 ASP 258 HB2 0.07 0.07 0.15 -0.04 2.71 2.96 1k1sA1 ASP 258 HB3 0.06 -0.01 0.21 -0.04 2.70 2.92 1k1sA1 VAL 259 H 0.02 0.32 0.25 -0.55 8.24 8.28 1k1sA1 VAL 259 HA 0.02 0.06 0.34 -0.75 4.13 3.79 1k1sA1 VAL 259 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1k1sA1 VAL 259 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1k1sA1 VAL 259 HG23 0.01 0.05 0.08 -0.04 0.95 1.05 1k1sA1 LYS 260 H 0.02 0.06 -0.25 -0.55 8.42 7.70 1k1sA1 LYS 260 HA 0.00 0.10 0.36 -0.75 4.32 4.03 1k1sA1 LYS 260 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.82 1k1sA1 LYS 260 HB3 0.01 0.07 0.03 -0.04 1.79 1.86 1k1sA1 LYS 260 HG2 0.01 0.06 0.02 -0.04 1.46 1.50 1k1sA1 LYS 260 HG3 0.01 -0.11 0.05 -0.04 1.46 1.38 1k1sA1 LYS 260 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1k1sA1 LYS 260 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 1k1sA1 LYS 260 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1k1sA1 LYS 260 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1k1sA1 VAL 261 H 0.03 0.23 -0.34 -0.55 8.24 7.61 1k1sA1 VAL 261 HA 0.04 0.18 0.73 -0.75 4.13 4.32 1k1sA1 VAL 261 HB -0.01 0.00 0.11 -0.04 2.12 2.17 1k1sA1 VAL 261 HG13 -0.15 0.01 -0.07 -0.04 0.97 0.72 1k1sA1 VAL 261 HG23 0.10 -0.02 -0.03 -0.04 0.95 0.96 1k1sA1 ILE 262 H 0.02 0.47 0.06 -0.55 8.25 8.25 1k1sA1 ILE 262 HA 0.06 0.06 0.38 -0.75 4.18 3.94 1k1sA1 ILE 262 HB 0.02 -0.04 0.02 -0.04 1.89 1.85 1k1sA1 ILE 262 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.39 1k1sA1 ILE 262 HG13 -0.00 0.05 -0.10 -0.04 1.21 1.12 1k1sA1 ILE 262 HG23 0.02 0.00 -0.19 -0.04 0.93 0.72 1k1sA1 ILE 262 HD13 0.01 0.02 -0.24 -0.04 0.88 0.63 1k1sA1 LEU 263 H 0.02 0.60 0.02 -0.55 8.37 8.46 1k1sA1 LEU 263 HA 0.01 -0.03 0.31 -0.75 4.35 3.88 1k1sA1 LEU 263 HB2 -0.00 0.02 0.13 -0.04 1.64 1.75 1k1sA1 LEU 263 HB3 -0.02 0.10 0.05 -0.04 1.64 1.73 1k1sA1 LEU 263 HG -0.06 -0.03 -0.20 -0.04 1.64 1.30 1k1sA1 LEU 263 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1k1sA1 LEU 263 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 1k1sA1 PRO 264 HA -0.15 0.01 0.38 -0.51 4.44 4.17 1k1sA1 PRO 264 HB2 -0.31 0.09 0.03 -0.04 2.28 2.05 1k1sA1 PRO 264 HB3 -0.22 -0.02 0.07 -0.04 2.02 1.81 1k1sA1 PRO 264 HG2 -0.06 0.15 0.14 -0.04 2.03 2.22 1k1sA1 PRO 264 HG3 -0.08 -0.05 0.06 -0.04 2.03 1.92 1k1sA1 PRO 264 HD2 0.02 0.23 -0.90 -0.04 3.68 2.99 1k1sA1 PRO 264 HD3 -0.02 0.10 -0.16 -0.04 3.65 3.52 1k1sA1 TYR 265 H 0.07 0.42 -0.30 -0.55 8.29 7.93 1k1sA1 TYR 265 HA -0.03 0.03 0.56 -0.75 4.56 4.36 1k1sA1 TYR 265 HB2 -0.04 0.17 0.12 -0.04 3.06 3.27 1k1sA1 TYR 265 HB3 -0.02 -0.03 -0.05 -0.04 2.98 2.83 1k1sA1 TYR 265 HD2 -0.05 0.15 0.05 -0.04 7.15 7.26 1k1sA1 TYR 265 HE2 -0.05 -0.01 0.03 -0.04 6.85 6.77 1k1sA1 LEU 266 H 0.06 0.50 -0.05 -0.55 8.37 8.33 1k1sA1 LEU 266 HA 0.04 0.06 0.34 -0.75 4.35 4.04 1k1sA1 LEU 266 HB2 0.03 0.00 -0.03 -0.04 1.64 1.60 1k1sA1 LEU 266 HB3 0.02 0.09 0.08 -0.04 1.64 1.79 1k1sA1 LEU 266 HG 0.04 -0.04 -0.22 -0.04 1.64 1.37 1k1sA1 LEU 266 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.84 1k1sA1 LEU 266 HD23 0.02 -0.00 -0.17 -0.04 0.89 0.71 1k1sA1 LYS 267 H -0.04 0.57 -0.26 -0.55 8.42 8.12 1k1sA1 LYS 267 HA 0.06 0.03 0.47 -0.75 4.32 4.13 1k1sA1 LYS 267 HB2 -0.19 0.19 0.08 -0.04 1.87 1.90 1k1sA1 LYS 267 HB3 -0.40 -0.06 0.00 -0.04 1.79 1.30 1k1sA1 LYS 267 HG2 -0.25 -0.06 -0.01 -0.04 1.46 1.10 1k1sA1 LYS 267 HG3 -0.14 0.14 -0.03 -0.04 1.46 1.38 1k1sA1 LYS 267 HD2 -0.30 0.03 -0.05 -0.04 1.69 1.33 1k1sA1 LYS 267 HD3 -0.78 -0.04 -0.02 -0.04 1.68 0.79 1k1sA1 LYS 267 HE2 -0.21 -0.03 -0.05 -0.04 2.99 2.66 1k1sA1 LYS 267 HE3 -0.14 0.00 -0.09 -0.04 2.99 2.71 1k1sA1 LYS 268 H -0.03 0.34 -0.26 -0.55 8.42 7.91 1k1sA1 LYS 268 HA -0.00 0.03 0.50 -0.75 4.32 4.10 1k1sA1 LYS 268 HB2 -0.08 0.08 0.15 -0.04 1.87 1.99 1k1sA1 LYS 268 HB3 0.03 0.13 0.13 -0.04 1.79 2.04 1k1sA1 LYS 268 HG2 0.03 -0.04 -0.08 -0.04 1.46 1.33 1k1sA1 LYS 268 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1k1sA1 LYS 268 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1k1sA1 LYS 268 HD3 0.07 0.02 -0.02 -0.04 1.68 1.71 1k1sA1 LYS 268 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1k1sA1 LYS 268 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 1k1sA1 ALA 269 H 0.05 0.55 -0.18 -0.55 8.40 8.27 1k1sA1 ALA 269 HA 0.05 0.01 0.38 -0.75 4.34 4.02 1k1sA1 ALA 269 HB3 0.01 0.11 0.10 -0.04 1.41 1.59 1k1sA1 ILE 270 H 0.08 0.33 -0.42 -0.55 8.25 7.69 1k1sA1 ILE 270 HA 0.13 0.01 0.39 -0.75 4.18 3.96 1k1sA1 ILE 270 HB 0.20 0.15 0.15 -0.04 1.89 2.34 1k1sA1 ILE 270 HG12 0.09 -0.08 -0.04 -0.04 1.49 1.42 1k1sA1 ILE 270 HG13 0.09 0.40 0.07 -0.04 1.21 1.73 1k1sA1 ILE 270 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.60 1k1sA1 ILE 270 HD13 0.14 -0.05 -0.21 -0.04 0.88 0.72 1k1sA1 ASN 271 H 0.10 0.52 -0.12 -0.55 8.53 8.48 1k1sA1 ASN 271 HA 0.04 0.00 0.41 -0.75 4.76 4.46 1k1sA1 ASN 271 HB2 0.05 0.11 0.20 -0.04 2.88 3.19 1k1sA1 ASN 271 HB3 0.05 -0.03 0.01 -0.04 2.79 2.77 1k1sA1 ASN 271 HD21 0.03 -0.08 -0.06 -0.04 7.03 6.88 1k1sA1 ASN 271 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.67 1k1sA1 GLU 272 H 0.07 0.59 -0.13 -0.55 8.60 8.58 1k1sA1 GLU 272 HA 0.05 0.03 0.46 -0.75 4.29 4.08 1k1sA1 GLU 272 HB2 0.06 0.07 0.11 -0.04 2.09 2.29 1k1sA1 GLU 272 HB3 0.05 -0.04 0.05 -0.04 1.99 2.00 1k1sA1 GLU 272 HG2 0.04 -0.06 0.03 -0.04 2.34 2.31 1k1sA1 GLU 272 HG3 0.05 0.29 0.12 -0.04 2.34 2.75 1k1sA1 ALA 273 H 0.10 0.52 -0.24 -0.55 8.40 8.24 1k1sA1 ALA 273 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 1k1sA1 ALA 273 HB3 0.07 0.00 0.14 -0.04 1.41 1.58 1k1sA1 TYR 274 H 0.27 0.42 -0.31 -0.55 8.29 8.11 1k1sA1 TYR 274 HA -0.02 0.07 0.52 -0.75 4.56 4.37 1k1sA1 TYR 274 HB2 -0.02 0.11 0.18 -0.04 3.06 3.29 1k1sA1 TYR 274 HB3 -0.03 -0.05 0.01 -0.04 2.98 2.86 1k1sA1 TYR 274 HD2 -0.05 0.14 0.04 -0.04 7.15 7.24 1k1sA1 TYR 274 HE2 -0.08 -0.03 -0.00 -0.04 6.85 6.70 1k1sA1 ASN 275 H 0.09 0.32 -0.21 -0.55 8.53 8.19 1k1sA1 ASN 275 HA 0.04 0.06 0.54 -0.75 4.76 4.64 1k1sA1 ASN 275 HB2 0.03 0.10 0.18 -0.04 2.88 3.16 1k1sA1 ASN 275 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 1k1sA1 ASN 275 HD21 0.03 -0.06 0.00 -0.04 7.03 6.95 1k1sA1 ASN 275 HD22 0.02 0.02 0.06 -0.04 7.74 7.80 1k1sA1 LYS 276 H -0.01 0.34 -0.24 -0.55 8.42 7.96 1k1sA1 LYS 276 HA -0.07 0.10 0.57 -0.75 4.32 4.17 1k1sA1 LYS 276 HB2 -0.11 -0.06 0.16 -0.04 1.87 1.82 1k1sA1 LYS 276 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.74 1k1sA1 LYS 276 HG2 -0.02 0.21 0.03 -0.04 1.46 1.64 1k1sA1 LYS 276 HG3 -0.08 -0.06 -0.06 -0.04 1.46 1.22 1k1sA1 LYS 276 HD2 0.03 0.04 -0.09 -0.04 1.69 1.64 1k1sA1 LYS 276 HD3 0.06 -0.12 -0.17 -0.04 1.68 1.41 1k1sA1 LYS 276 HE2 0.10 -0.04 -0.00 -0.04 2.99 3.00 1k1sA1 LYS 276 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1k1sA1 VAL 277 H -0.07 0.38 -0.83 -0.55 8.24 7.17 1k1sA1 VAL 277 HA -0.17 0.09 0.83 -0.75 4.13 4.13 1k1sA1 VAL 277 HB -0.17 0.11 0.07 -0.04 2.12 2.10 1k1sA1 VAL 277 HG13 -0.12 -0.12 -0.13 -0.04 0.97 0.55 1k1sA1 VAL 277 HG23 -0.11 0.00 -0.16 -0.04 0.95 0.64 1k1sA1 ASN 278 H -0.06 0.12 0.01 -0.55 8.53 8.06 1k1sA1 ASN 278 HA -0.03 0.24 0.79 -0.75 4.76 5.00 1k1sA1 ASN 278 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 1k1sA1 ASN 278 HB3 -0.01 -0.03 0.21 -0.04 2.79 2.91 1k1sA1 ASN 278 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 1k1sA1 ASN 278 HD22 -0.01 -0.02 0.02 -0.04 7.74 7.68 1k1sA1 GLY 279 H -0.06 0.33 -0.39 -0.55 8.43 7.76 1k1sA1 GLY 279 HA2 -0.02 0.04 0.26 -0.51 4.01 3.78 1k1sA1 GLY 279 HA3 -0.02 0.19 0.37 -0.51 4.01 4.04 1k1sA1 ILE 280 H -0.02 0.28 0.16 -0.55 8.25 8.13 1k1sA1 ILE 280 HA -0.04 0.18 0.62 -0.75 4.18 4.19 1k1sA1 ILE 280 HB 0.00 -0.10 0.00 -0.04 1.89 1.76 1k1sA1 ILE 280 HG12 -0.01 0.13 0.25 -0.04 1.49 1.83 1k1sA1 ILE 280 HG13 -0.00 -0.04 0.20 -0.04 1.21 1.34 1k1sA1 ILE 280 HG23 0.02 0.00 -0.06 -0.04 0.93 0.86 1k1sA1 ILE 280 HD13 0.00 -0.03 0.07 -0.04 0.88 0.88 1k1sA1 PRO 281 HA -0.05 0.11 0.31 -0.51 4.44 4.30 1k1sA1 PRO 281 HB2 -0.09 -0.02 0.05 -0.04 2.28 2.17 1k1sA1 PRO 281 HB3 -0.10 0.02 0.13 -0.04 2.02 2.03 1k1sA1 PRO 281 HG2 -0.62 0.01 0.07 -0.04 2.03 1.45 1k1sA1 PRO 281 HG3 -0.31 0.08 -0.02 -0.04 2.03 1.75 1k1sA1 PRO 281 HD2 -0.11 0.15 0.27 -0.04 3.68 3.95 1k1sA1 PRO 281 HD3 -0.28 0.32 0.40 -0.04 3.65 4.05 1k1sA1 MET 282 H 0.01 0.45 0.34 -0.55 8.47 8.71 1k1sA1 MET 282 HA 0.06 0.19 0.88 -0.75 4.52 4.89 1k1sA1 MET 282 HB2 0.04 -0.05 0.23 -0.04 2.15 2.33 1k1sA1 MET 282 HB3 0.08 0.11 0.27 -0.04 2.03 2.45 1k1sA1 MET 282 HG2 0.06 0.06 -0.18 -0.04 2.63 2.53 1k1sA1 MET 282 HG3 0.03 0.10 0.04 -0.04 2.56 2.69 1k1sA1 MET 282 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 1k1sA1 ARG 283 H 0.02 0.26 0.14 -0.55 8.46 8.32 1k1sA1 ARG 283 HA 0.15 0.36 0.95 -0.75 4.34 5.05 1k1sA1 ARG 283 HB2 0.07 0.02 -0.10 -0.04 1.90 1.85 1k1sA1 ARG 283 HB3 0.04 -0.04 -0.06 -0.04 1.80 1.71 1k1sA1 ARG 283 HG2 0.05 -0.02 -0.41 -0.04 1.67 1.25 1k1sA1 ARG 283 HG3 0.08 0.00 -0.26 -0.04 1.67 1.44 1k1sA1 ARG 283 HD2 0.03 -0.01 -0.17 -0.04 3.22 3.02 1k1sA1 ARG 283 HD3 0.03 -0.02 -0.21 -0.04 3.22 2.98 1k1sA1 ILE 284 H 0.10 0.56 0.33 -0.55 8.25 8.69 1k1sA1 ILE 284 HA 0.02 0.22 0.97 -0.75 4.18 4.63 1k1sA1 ILE 284 HB 0.04 -0.04 0.06 -0.04 1.89 1.91 1k1sA1 ILE 284 HG12 0.02 0.08 -0.13 -0.04 1.49 1.41 1k1sA1 ILE 284 HG13 -0.04 -0.05 -0.46 -0.04 1.21 0.62 1k1sA1 ILE 284 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.77 1k1sA1 ILE 284 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 1k1sA1 THR 285 H 0.02 0.39 0.21 -0.55 8.28 8.35 1k1sA1 THR 285 HA 0.03 0.21 1.12 -0.75 4.39 5.00 1k1sA1 THR 285 HB 0.02 -0.03 0.06 -0.04 4.32 4.32 1k1sA1 THR 285 HG23 0.03 -0.01 -0.36 -0.04 1.22 0.83 1k1sA1 VAL 286 H 0.02 0.68 0.34 -0.55 8.24 8.74 1k1sA1 VAL 286 HA -0.02 0.20 0.95 -0.75 4.13 4.51 1k1sA1 VAL 286 HB 0.02 0.02 0.16 -0.04 2.12 2.28 1k1sA1 VAL 286 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 1k1sA1 VAL 286 HG23 0.03 0.03 0.01 -0.04 0.95 0.97 1k1sA1 ILE 287 H -0.07 0.46 0.12 -0.55 8.25 8.21 1k1sA1 ILE 287 HA 0.04 0.17 0.87 -0.75 4.18 4.50 1k1sA1 ILE 287 HB -0.07 -0.06 -0.10 -0.04 1.89 1.61 1k1sA1 ILE 287 HG12 0.17 0.01 -0.22 -0.04 1.49 1.41 1k1sA1 ILE 287 HG13 0.07 0.01 -0.24 -0.04 1.21 1.01 1k1sA1 ILE 287 HG23 0.24 -0.02 -0.32 -0.04 0.93 0.79 1k1sA1 ILE 287 HD13 -0.02 -0.05 -0.52 -0.04 0.88 0.24 1k1sA1 ALA 288 H 0.05 0.48 0.16 -0.55 8.40 8.54 1k1sA1 ALA 288 HA 0.04 0.20 1.09 -0.75 4.34 4.92 1k1sA1 ALA 288 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 1k1sA1 ILE 289 H 0.07 0.58 0.09 -0.55 8.25 8.44 1k1sA1 ILE 289 HA 0.05 0.22 0.55 -0.75 4.18 4.24 1k1sA1 ILE 289 HB 0.05 -0.16 0.16 -0.04 1.89 1.91 1k1sA1 ILE 289 HG12 0.07 0.06 -0.20 -0.04 1.49 1.38 1k1sA1 ILE 289 HG13 0.16 -0.06 -0.26 -0.04 1.21 1.02 1k1sA1 ILE 289 HG23 0.02 0.04 -0.20 -0.04 0.93 0.75 1k1sA1 ILE 289 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 1k1sA1 MET 290 H 0.02 0.57 0.17 -0.55 8.47 8.69 1k1sA1 MET 290 HA 0.02 -0.02 0.70 -0.75 4.52 4.46 1k1sA1 MET 290 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1k1sA1 MET 290 HB3 0.02 0.03 -0.05 -0.04 2.03 1.98 1k1sA1 MET 290 HG2 0.02 -0.03 -0.18 -0.04 2.63 2.40 1k1sA1 MET 290 HG3 0.02 0.19 -0.02 -0.04 2.56 2.71 1k1sA1 MET 290 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 1k1sA1 GLU 291 H 0.01 0.64 0.24 -0.55 8.60 8.95 1k1sA1 GLU 291 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1k1sA1 GLU 291 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 1k1sA1 GLU 291 HB3 0.02 0.04 0.12 -0.04 1.99 2.12 1k1sA1 GLU 291 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 1k1sA1 GLU 291 HG3 0.01 0.03 -0.07 -0.04 2.34 2.27 1k1sA1 ASP 292 H 0.01 0.07 -0.32 -0.55 8.40 7.61 1k1sA1 ASP 292 HA 0.01 0.13 0.70 -0.75 4.63 4.71 1k1sA1 ASP 292 HB2 0.01 0.00 0.21 -0.04 2.71 2.89 1k1sA1 ASP 292 HB3 0.01 0.00 0.09 -0.04 2.70 2.76 1k1sA1 LEU 293 H 0.01 0.52 -0.36 -0.55 8.37 8.00 1k1sA1 LEU 293 HA 0.01 -0.05 0.13 -0.75 4.35 3.68 1k1sA1 LEU 293 HB2 0.00 0.22 -0.14 -0.04 1.64 1.69 1k1sA1 LEU 293 HB3 0.00 -0.08 0.09 -0.04 1.64 1.61 1k1sA1 LEU 293 HG -0.00 -0.04 -0.07 -0.04 1.64 1.48 1k1sA1 LEU 293 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1k1sA1 LEU 293 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 1k1sA1 ASP 294 H 0.01 0.05 -0.54 -0.55 8.40 7.37 1k1sA1 ASP 294 HA 0.01 0.06 0.54 -0.75 4.63 4.49 1k1sA1 ASP 294 HB2 0.01 0.01 0.08 -0.04 2.71 2.78 1k1sA1 ASP 294 HB3 0.01 0.04 0.04 -0.04 2.70 2.75 1k1sA1 ILE 295 H 0.02 0.09 0.16 -0.55 8.25 7.97 1k1sA1 ILE 295 HA 0.04 0.14 0.58 -0.75 4.18 4.19 1k1sA1 ILE 295 HB 0.03 -0.00 0.06 -0.04 1.89 1.94 1k1sA1 ILE 295 HG12 0.05 0.00 -0.12 -0.04 1.49 1.38 1k1sA1 ILE 295 HG13 0.02 0.03 0.01 -0.04 1.21 1.23 1k1sA1 ILE 295 HG23 0.06 -0.02 -0.19 -0.04 0.93 0.74 1k1sA1 ILE 295 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1k1sA1 LEU 296 H 0.05 0.19 0.09 -0.55 8.37 8.15 1k1sA1 LEU 296 HA 0.03 0.10 0.69 -0.75 4.35 4.42 1k1sA1 LEU 296 HB2 0.02 0.03 -0.18 -0.04 1.64 1.47 1k1sA1 LEU 296 HB3 0.03 0.02 0.22 -0.04 1.64 1.87 1k1sA1 LEU 296 HG 0.02 0.00 -0.09 -0.04 1.64 1.54 1k1sA1 LEU 296 HD13 0.02 -0.00 0.05 -0.04 0.93 0.96 1k1sA1 LEU 296 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1k1sA1 SER 297 H 0.03 0.18 0.12 -0.55 8.46 8.25 1k1sA1 SER 297 HA 0.03 0.37 1.14 -0.75 4.49 5.27 1k1sA1 LYS 298 H 0.03 0.49 0.29 -0.55 8.42 8.67 1k1sA1 LYS 298 HA 0.03 0.05 0.55 -0.75 4.32 4.19 1k1sA1 LYS 298 HB2 0.02 0.12 -0.12 -0.04 1.87 1.86 1k1sA1 LYS 298 HB3 0.03 0.00 0.02 -0.04 1.79 1.79 1k1sA1 LYS 298 HG2 0.03 0.08 0.00 -0.04 1.46 1.52 1k1sA1 LYS 298 HG3 0.02 -0.01 0.13 -0.04 1.46 1.56 1k1sA1 LYS 298 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1k1sA1 LYS 298 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1k1sA1 LYS 298 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1k1sA1 LYS 298 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1k1sA1 GLY 299 H 0.03 0.21 0.20 -0.55 8.43 8.33 1k1sA1 GLY 299 HA2 0.05 0.16 0.98 -0.51 4.01 4.69 1k1sA1 GLY 299 HA3 0.05 -0.00 0.43 -0.51 4.01 3.97 1k1sA1 LYS 300 H 0.11 0.51 0.35 -0.55 8.42 8.83 1k1sA1 LYS 300 HA 0.05 0.09 0.69 -0.75 4.32 4.40 1k1sA1 LYS 300 HB2 0.30 -0.05 -0.01 -0.04 1.87 2.07 1k1sA1 LYS 300 HB3 0.12 0.06 -0.02 -0.04 1.79 1.91 1k1sA1 LYS 300 HG2 0.02 0.05 0.13 -0.04 1.46 1.62 1k1sA1 LYS 300 HG3 0.07 -0.00 -0.46 -0.04 1.46 1.03 1k1sA1 LYS 300 HD2 0.14 -0.04 -0.08 -0.04 1.69 1.67 1k1sA1 LYS 300 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 1k1sA1 LYS 300 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1k1sA1 LYS 300 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 1k1sA1 LYS 301 H 0.01 0.17 0.19 -0.55 8.42 8.23 1k1sA1 LYS 301 HA 0.22 0.30 1.21 -0.75 4.32 5.29 1k1sA1 LYS 301 HB2 0.05 -0.09 -0.00 -0.04 1.87 1.79 1k1sA1 LYS 301 HB3 0.01 -0.06 0.09 -0.04 1.79 1.78 1k1sA1 LYS 301 HG2 0.05 0.06 -0.15 -0.04 1.46 1.39 1k1sA1 LYS 301 HG3 0.08 0.12 -0.01 -0.04 1.46 1.61 1k1sA1 LYS 301 HD2 0.02 -0.06 -0.07 -0.04 1.69 1.54 1k1sA1 LYS 301 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1k1sA1 LYS 301 HE2 0.02 0.04 -0.07 -0.04 2.99 2.95 1k1sA1 LYS 301 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1k1sA1 PHE 302 H 0.32 1.20 0.45 -0.55 8.34 9.76 1k1sA1 PHE 302 HA -0.02 0.06 0.92 -0.75 4.62 4.84 1k1sA1 PHE 302 HB2 0.01 0.15 -0.05 -0.04 3.15 3.22 1k1sA1 PHE 302 HB3 -0.01 -0.11 -0.03 -0.04 3.06 2.87 1k1sA1 PHE 302 HD2 -0.01 -0.03 -0.36 -0.04 7.28 6.84 1k1sA1 PHE 302 HE2 0.00 -0.04 -0.17 -0.04 7.38 7.13 1k1sA1 PHE 302 HZ 0.00 -0.03 -0.10 -0.04 7.32 7.15 1k1sA1 LYS 303 H 0.03 0.03 0.15 -0.55 8.42 8.08 1k1sA1 LYS 303 HA 0.06 0.08 0.50 -0.75 4.32 4.21 1k1sA1 HIS 304 H 0.05 -0.05 0.06 -0.55 8.41 7.92 1k1sA1 HIS 304 HA 0.03 0.09 0.45 -0.75 4.63 4.45 1k1sA1 HIS 304 HB2 0.07 0.01 0.04 -0.04 3.26 3.34 1k1sA1 HIS 304 HB3 0.03 -0.03 0.16 -0.04 3.20 3.31 1k1sA1 HIS 304 HD2 0.03 -0.00 -0.13 -0.04 6.97 6.82 1k1sA1 HIS 304 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 1k1sA1 GLY 305 H 0.09 0.02 0.12 -0.55 8.43 8.11 1k1sA1 GLY 305 HA2 0.03 0.28 0.33 -0.51 4.01 4.15 1k1sA1 GLY 305 HA3 0.02 -0.04 0.25 -0.51 4.01 3.73 1k1sA1 ILE 306 H -0.03 0.54 0.12 -0.55 8.25 8.33 1k1sA1 ILE 306 HA -0.16 0.07 0.84 -0.75 4.18 4.17 1k1sA1 ILE 306 HB -0.08 0.03 0.11 -0.04 1.89 1.90 1k1sA1 ILE 306 HG12 -0.74 -0.05 -0.22 -0.04 1.49 0.45 1k1sA1 ILE 306 HG13 -0.15 0.27 -0.04 -0.04 1.21 1.26 1k1sA1 ILE 306 HG23 -0.30 -0.00 -0.22 -0.04 0.93 0.37 1k1sA1 ILE 306 HD13 -0.26 -0.02 -0.37 -0.04 0.88 0.19 1k1sA1 SER 307 H -0.07 0.16 0.08 -0.55 8.46 8.09 1k1sA1 SER 307 HA -0.02 0.15 0.38 -0.75 4.49 4.25 1k1sA1 SER 307 HB2 -0.08 -0.10 0.09 -0.04 3.95 3.82 1k1sA1 SER 307 HB3 -0.09 -0.06 0.12 -0.04 3.93 3.86 1k1sA1 ILE 308 H -0.21 0.22 0.19 -0.55 8.25 7.89 1k1sA1 ILE 308 HA -0.89 0.17 0.41 -0.75 4.18 3.11 1k1sA1 ILE 308 HB -0.51 0.10 0.14 -0.04 1.89 1.58 1k1sA1 ILE 308 HG12 -0.37 0.05 -0.02 -0.04 1.49 1.10 1k1sA1 ILE 308 HG13 -1.05 -0.06 -0.09 -0.04 1.21 -0.03 1k1sA1 ILE 308 HG23 -0.25 0.00 -0.02 -0.04 0.93 0.62 1k1sA1 ILE 308 HD13 -1.04 0.01 -0.05 -0.04 0.88 -0.24 1k1sA1 ASP 309 H -0.25 0.09 -0.15 -0.55 8.40 7.54 1k1sA1 ASP 309 HA -0.29 0.13 0.45 -0.75 4.63 4.17 1k1sA1 ASP 309 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 1k1sA1 ASP 309 HB3 -0.08 0.04 0.06 -0.04 2.70 2.69 1k1sA1 ASN 310 H -0.18 0.11 -0.40 -0.55 8.53 7.51 1k1sA1 ASN 310 HA -0.06 0.08 0.50 -0.75 4.76 4.53 1k1sA1 ASN 310 HB2 -0.15 0.14 0.04 -0.04 2.88 2.86 1k1sA1 ASN 310 HB3 -0.15 0.02 -0.03 -0.04 2.79 2.59 1k1sA1 ASN 310 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 1k1sA1 ASN 310 HD22 -0.01 0.00 0.01 -0.04 7.74 7.71 1k1sA1 ALA 311 H -0.28 0.44 -0.27 -0.55 8.40 7.74 1k1sA1 ALA 311 HA -0.10 0.01 0.30 -0.75 4.34 3.79 1k1sA1 ALA 311 HB3 -0.27 0.10 0.04 -0.04 1.41 1.24 1k1sA1 TYR 312 H -0.33 0.37 -0.30 -0.55 8.29 7.47 1k1sA1 TYR 312 HA -0.05 0.04 0.33 -0.75 4.56 4.13 1k1sA1 TYR 312 HB2 -0.05 0.11 0.08 -0.04 3.06 3.15 1k1sA1 TYR 312 HB3 -0.04 -0.03 -0.03 -0.04 2.98 2.84 1k1sA1 TYR 312 HD2 -0.07 -0.03 -0.01 -0.04 7.15 7.00 1k1sA1 TYR 312 HE2 -0.09 0.01 -0.02 -0.04 6.85 6.71 1k1sA1 LYS 313 H 0.05 0.27 -0.31 -0.55 8.42 7.88 1k1sA1 LYS 313 HA 0.05 0.03 0.41 -0.75 4.32 4.06 1k1sA1 LYS 313 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 1k1sA1 LYS 313 HB3 0.02 0.07 0.18 -0.04 1.79 2.02 1k1sA1 LYS 313 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1k1sA1 LYS 313 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.44 1k1sA1 LYS 313 HD2 0.06 0.01 -0.15 -0.04 1.69 1.56 1k1sA1 LYS 313 HD3 0.05 -0.04 -0.63 -0.04 1.68 1.02 1k1sA1 LYS 313 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.91 1k1sA1 LYS 313 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 1k1sA1 VAL 314 H 0.01 0.71 0.02 -0.55 8.24 8.44 1k1sA1 VAL 314 HA 0.08 -0.00 0.34 -0.75 4.13 3.79 1k1sA1 VAL 314 HB -0.01 0.05 0.04 -0.04 2.12 2.16 1k1sA1 VAL 314 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.93 1k1sA1 VAL 314 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1k1sA1 ALA 315 H 0.04 0.69 -0.24 -0.55 8.40 8.34 1k1sA1 ALA 315 HA 0.04 -0.02 0.34 -0.75 4.34 3.94 1k1sA1 ALA 315 HB3 0.06 0.01 0.03 -0.04 1.41 1.46 1k1sA1 GLU 316 H 0.05 0.57 -0.21 -0.55 8.60 8.47 1k1sA1 GLU 316 HA 0.03 -0.03 0.40 -0.75 4.29 3.93 1k1sA1 GLU 316 HB2 0.03 0.06 0.14 -0.04 2.09 2.27 1k1sA1 GLU 316 HB3 0.03 0.16 0.18 -0.04 1.99 2.32 1k1sA1 GLU 316 HG2 0.02 -0.02 -0.23 -0.04 2.34 2.07 1k1sA1 GLU 316 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1k1sA1 ASP 317 H 0.04 0.52 -0.16 -0.55 8.40 8.25 1k1sA1 ASP 317 HA 0.03 -0.00 0.47 -0.75 4.63 4.36 1k1sA1 ASP 317 HB2 0.05 0.15 0.12 -0.04 2.71 2.99 1k1sA1 ASP 317 HB3 0.03 -0.04 0.01 -0.04 2.70 2.66 1k1sA1 LEU 318 H 0.04 0.55 -0.15 -0.55 8.37 8.26 1k1sA1 LEU 318 HA 0.03 -0.00 0.40 -0.75 4.35 4.02 1k1sA1 LEU 318 HB2 0.04 0.14 0.15 -0.04 1.64 1.92 1k1sA1 LEU 318 HB3 0.03 -0.02 0.02 -0.04 1.64 1.64 1k1sA1 LEU 318 HG 0.06 0.24 -0.00 -0.04 1.64 1.90 1k1sA1 LEU 318 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 1k1sA1 LEU 318 HD23 0.05 -0.03 -0.19 -0.04 0.89 0.68 1k1sA1 LEU 319 H 0.03 0.53 -0.22 -0.55 8.37 8.16 1k1sA1 LEU 319 HA 0.02 0.02 0.38 -0.75 4.35 4.02 1k1sA1 LEU 319 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 1k1sA1 LEU 319 HB3 0.02 0.15 0.16 -0.04 1.64 1.93 1k1sA1 LEU 319 HG 0.02 -0.07 -0.07 -0.04 1.64 1.48 1k1sA1 LEU 319 HD13 0.02 -0.02 -0.26 -0.04 0.93 0.63 1k1sA1 LEU 319 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1k1sA1 ARG 320 H 0.02 0.52 -0.14 -0.55 8.46 8.31 1k1sA1 ARG 320 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1k1sA1 ARG 320 HB2 0.02 0.16 0.24 -0.04 1.90 2.27 1k1sA1 ARG 320 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 1k1sA1 ARG 320 HG2 0.02 0.40 0.14 -0.04 1.67 2.18 1k1sA1 ARG 320 HG3 0.02 -0.07 0.01 -0.04 1.67 1.59 1k1sA1 ARG 320 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1k1sA1 ARG 320 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1k1sA1 GLU 321 H 0.02 0.61 -0.05 -0.55 8.60 8.63 1k1sA1 GLU 321 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 1k1sA1 GLU 321 HB2 0.02 0.12 0.13 -0.04 2.09 2.31 1k1sA1 GLU 321 HB3 0.02 -0.02 -0.04 -0.04 1.99 1.90 1k1sA1 GLU 321 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1k1sA1 GLU 321 HG3 0.02 0.22 0.09 -0.04 2.34 2.63 1k1sA1 LEU 322 H 0.02 0.53 -0.19 -0.55 8.37 8.18 1k1sA1 LEU 322 HA 0.02 -0.00 0.31 -0.75 4.35 3.92 1k1sA1 LEU 322 HB2 0.02 0.12 0.10 -0.04 1.64 1.85 1k1sA1 LEU 322 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 1k1sA1 LEU 322 HG 0.02 0.14 0.02 -0.04 1.64 1.78 1k1sA1 LEU 322 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1k1sA1 LEU 322 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.60 1k1sA1 LEU 323 H 0.02 0.49 -0.35 -0.55 8.37 7.98 1k1sA1 LEU 323 HA 0.02 0.11 0.64 -0.75 4.35 4.36 1k1sA1 LEU 323 HB2 0.02 0.20 0.23 -0.04 1.64 2.05 1k1sA1 LEU 323 HB3 0.02 -0.11 0.13 -0.04 1.64 1.63 1k1sA1 LEU 323 HG 0.02 0.11 0.06 -0.04 1.64 1.79 1k1sA1 LEU 323 HD13 0.02 -0.04 -0.00 -0.04 0.93 0.86 1k1sA1 LEU 323 HD23 0.02 -0.02 0.09 -0.04 0.89 0.94 1k1sA1 VAL 324 H 0.01 0.48 -0.13 -0.55 8.24 8.05 1k1sA1 VAL 324 HA 0.01 0.05 0.63 -0.75 4.13 4.07 1k1sA1 VAL 324 HB 0.01 0.05 0.08 -0.04 2.12 2.23 1k1sA1 VAL 324 HG13 0.01 -0.03 0.11 -0.04 0.97 1.02 1k1sA1 VAL 324 HG23 0.01 0.07 -0.08 -0.04 0.95 0.91 1k1sA1 ARG 325 H 0.01 0.12 -0.67 -0.55 8.46 7.37 1k1sA1 ARG 325 HA 0.01 0.10 0.84 -0.75 4.34 4.54 1k1sA1 ARG 325 HB2 0.01 0.02 -0.13 -0.04 1.90 1.77 1k1sA1 ARG 325 HB3 0.01 0.12 0.04 -0.04 1.80 1.93 1k1sA1 ARG 325 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 1k1sA1 ARG 325 HG3 0.01 -0.03 0.10 -0.04 1.67 1.70 1k1sA1 ARG 325 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 1k1sA1 ARG 325 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1k1sA1 ASP 326 H 0.01 0.21 -0.02 -0.55 8.40 8.05 1k1sA1 ASP 326 HA 0.01 0.08 0.86 -0.75 4.63 4.83 1k1sA1 ASP 326 HB2 0.01 -0.01 -0.09 -0.04 2.71 2.58 1k1sA1 ASP 326 HB3 0.02 0.03 0.12 -0.04 2.70 2.82 1k1sA1 LYS 327 H 0.01 0.13 0.07 -0.55 8.42 8.08 1k1sA1 LYS 327 HA 0.01 0.19 0.79 -0.75 4.32 4.56 1k1sA1 LYS 327 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 1k1sA1 LYS 327 HB3 0.01 -0.08 0.11 -0.04 1.79 1.79 1k1sA1 LYS 327 HG2 0.01 0.01 -0.14 -0.04 1.46 1.30 1k1sA1 LYS 327 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.35 1k1sA1 LYS 327 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1k1sA1 LYS 327 HD3 0.01 0.19 -0.61 -0.04 1.68 1.23 1k1sA1 LYS 327 HE2 0.01 0.05 -0.20 -0.04 2.99 2.82 1k1sA1 LYS 327 HE3 0.01 -0.02 -0.53 -0.04 2.99 2.41 1k1sA1 ARG 328 H 0.01 0.10 0.09 -0.55 8.46 8.11 1k1sA1 ARG 328 HA 0.01 -0.05 0.33 -0.75 4.34 3.87 1k1sA1 ARG 328 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 1k1sA1 ARG 328 HB3 0.01 0.05 -0.13 -0.04 1.80 1.69 1k1sA1 ARG 328 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1k1sA1 ARG 328 HG3 0.01 0.05 0.16 -0.04 1.67 1.85 1k1sA1 ARG 328 HD2 0.01 -0.02 -0.22 -0.04 3.22 2.95 1k1sA1 ARG 328 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1k1sA1 ARG 329 H 0.02 0.04 -0.34 -0.55 8.46 7.62 1k1sA1 ARG 329 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 1k1sA1 ARG 329 HB2 0.01 0.20 -0.49 -0.04 1.90 1.59 1k1sA1 ARG 329 HB3 0.02 -0.05 -0.03 -0.04 1.80 1.69 1k1sA1 ARG 329 HG2 0.01 -0.17 0.08 -0.04 1.67 1.55 1k1sA1 ARG 329 HG3 0.01 0.32 0.26 -0.04 1.67 2.23 1k1sA1 ARG 329 HD2 0.01 0.06 -0.02 -0.04 3.22 3.23 1k1sA1 ARG 329 HD3 0.01 -0.05 -0.05 -0.04 3.22 3.09 1k1sA1 ASN 330 H 0.02 0.10 0.02 -0.55 8.53 8.12 1k1sA1 ASN 330 HA 0.02 0.08 0.24 -0.75 4.76 4.35 1k1sA1 ASN 330 HB2 0.03 -0.03 -0.12 -0.04 2.88 2.72 1k1sA1 ASN 330 HB3 0.04 0.01 -0.73 -0.04 2.79 2.07 1k1sA1 ASN 330 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1k1sA1 ASN 330 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1k1sA1 VAL 331 H 0.01 0.80 0.33 -0.55 8.24 8.83 1k1sA1 VAL 331 HA 0.01 0.03 0.55 -0.75 4.13 3.97 1k1sA1 VAL 331 HB -0.01 -0.05 0.13 -0.04 2.12 2.15 1k1sA1 VAL 331 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 1k1sA1 VAL 331 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1k1sA1 ARG 332 H 0.01 0.48 0.40 -0.55 8.46 8.79 1k1sA1 ARG 332 HA -0.02 0.03 0.74 -0.75 4.34 4.34 1k1sA1 ARG 332 HB2 0.00 -0.09 0.03 -0.04 1.90 1.80 1k1sA1 ARG 332 HB3 0.00 0.15 0.06 -0.04 1.80 1.98 1k1sA1 ARG 332 HG2 -0.01 -0.01 -0.22 -0.04 1.67 1.38 1k1sA1 ARG 332 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1k1sA1 ARG 332 HD2 0.00 0.05 -0.03 -0.04 3.22 3.20 1k1sA1 ARG 332 HD3 0.00 -0.00 -0.12 -0.04 3.22 3.06 1k1sA1 ARG 333 H 0.01 0.60 0.34 -0.55 8.46 8.86 1k1sA1 ARG 333 HA -0.02 0.23 1.08 -0.75 4.34 4.87 1k1sA1 ARG 333 HB2 0.06 -0.09 0.02 -0.04 1.90 1.85 1k1sA1 ARG 333 HB3 0.08 0.01 -0.08 -0.04 1.80 1.77 1k1sA1 ARG 333 HG2 -0.00 0.05 -0.17 -0.04 1.67 1.50 1k1sA1 ARG 333 HG3 0.01 -0.04 -0.23 -0.04 1.67 1.36 1k1sA1 ARG 333 HD2 -0.00 0.02 -0.11 -0.04 3.22 3.08 1k1sA1 ARG 333 HD3 0.01 -0.01 -0.12 -0.04 3.22 3.06 1k1sA1 ILE 334 H 0.03 0.83 0.36 -0.55 8.25 8.93 1k1sA1 ILE 334 HA 0.03 0.21 0.98 -0.75 4.18 4.65 1k1sA1 ILE 334 HB 0.01 -0.03 -0.15 -0.04 1.89 1.67 1k1sA1 ILE 334 HG12 -0.00 0.05 -0.11 -0.04 1.49 1.38 1k1sA1 ILE 334 HG13 0.01 0.15 0.12 -0.04 1.21 1.45 1k1sA1 ILE 334 HG23 0.03 0.01 -0.06 -0.04 0.93 0.86 1k1sA1 ILE 334 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 1k1sA1 GLY 335 H -0.09 0.70 0.35 -0.55 8.43 8.84 1k1sA1 GLY 335 HA2 -0.17 0.28 1.09 -0.51 4.01 4.70 1k1sA1 GLY 335 HA3 -0.79 -0.07 0.33 -0.51 4.01 2.98 1k1sA1 VAL 336 H -0.36 0.45 0.22 -0.55 8.24 8.00 1k1sA1 VAL 336 HA -0.10 0.28 1.00 -0.75 4.13 4.55 1k1sA1 VAL 336 HB -0.02 -0.01 0.00 -0.04 2.12 2.05 1k1sA1 VAL 336 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 1k1sA1 VAL 336 HG23 -0.01 0.00 -0.25 -0.04 0.95 0.65 1k1sA1 LYS 337 H -0.04 0.55 0.28 -0.55 8.42 8.66 1k1sA1 LYS 337 HA 0.00 0.21 0.93 -0.75 4.32 4.71 1k1sA1 LYS 337 HB2 0.02 -0.03 -0.19 -0.04 1.87 1.64 1k1sA1 LYS 337 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 1k1sA1 LYS 337 HG2 0.03 0.04 -0.37 -0.04 1.46 1.12 1k1sA1 LYS 337 HG3 0.06 -0.00 -0.19 -0.04 1.46 1.28 1k1sA1 LYS 337 HD2 0.04 -0.03 -0.15 -0.04 1.69 1.51 1k1sA1 LYS 337 HD3 0.04 0.01 -0.14 -0.04 1.68 1.55 1k1sA1 LYS 337 HE2 0.14 0.02 -0.15 -0.04 2.99 2.96 1k1sA1 LYS 337 HE3 0.13 -0.03 -0.18 -0.04 2.99 2.87 1k1sA1 LEU 338 H 0.01 0.85 0.38 -0.55 8.37 9.07 1k1sA1 LEU 338 HA -0.02 0.20 0.93 -0.75 4.35 4.70 1k1sA1 LEU 338 HB2 -0.06 0.08 0.14 -0.04 1.64 1.76 1k1sA1 LEU 338 HB3 -0.14 -0.00 0.08 -0.04 1.64 1.54 1k1sA1 LEU 338 HG -0.03 -0.07 -0.04 -0.04 1.64 1.46 1k1sA1 LEU 338 HD13 -0.40 0.05 -0.16 -0.04 0.93 0.39 1k1sA1 LEU 338 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1k1sA1 ASP 339 H -0.01 0.47 0.30 -0.55 8.40 8.62 1k1sA1 ASP 339 HA 0.01 0.20 0.61 -0.75 4.63 4.68 1k1sA1 ASN 340 H 0.01 0.20 0.10 -0.55 8.53 8.29 1k1sA1 ASN 340 HA 0.01 0.10 0.30 -0.75 4.76 4.43 1k1sA1 ASN 340 HB2 0.02 0.07 -0.22 -0.04 2.88 2.71 1k1sA1 ASN 340 HB3 0.02 0.04 0.28 -0.04 2.79 3.09 1k1sA1 ASN 340 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1k1sA1 ASN 340 HD22 0.02 -0.03 -0.22 -0.04 7.74 7.47 1k1sA1 ILE 341 H 0.01 0.35 0.09 -0.55 8.25 8.15 1k1sA1 ILE 341 HA -0.02 0.23 0.30 -0.75 4.18 3.94 1k1sA1 ILE 341 HB 0.01 -0.06 0.04 -0.04 1.89 1.83 1k1sA1 ILE 341 HG12 -0.02 0.01 -0.18 -0.04 1.49 1.26 1k1sA1 ILE 341 HG13 -0.06 0.03 -0.37 -0.04 1.21 0.77 1k1sA1 ILE 341 HG23 -0.03 -0.03 -0.66 -0.04 0.93 0.17 1k1sA1 ILE 341 HD13 0.03 -0.03 -0.24 -0.04 0.88 0.60 1k1sA1 ILE 342 H -0.01 0.67 0.23 -0.55 8.25 8.59 1k1sA1 ILE 342 HA 0.00 0.06 0.63 -0.75 4.18 4.12 1k1sA1 ILE 342 HB -0.00 -0.12 0.30 -0.04 1.89 2.03 1k1sA1 ILE 342 HG12 0.01 -0.03 0.00 -0.04 1.49 1.44 1k1sA1 ILE 342 HG13 0.01 0.17 0.10 -0.04 1.21 1.45 1k1sA1 ILE 342 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1k1sA1 ILE 342 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.84 1k1sA1 ILE 343 H 0.01 0.24 0.38 -0.55 8.25 8.33 1k1sA1 ILE 343 HA -0.00 0.23 0.70 -0.75 4.18 4.35 1k1sA1 ILE 343 HB 0.00 -0.06 0.08 -0.04 1.89 1.87 1k1sA1 ILE 343 HG12 0.01 0.01 -0.23 -0.04 1.49 1.24 1k1sA1 ILE 343 HG13 0.01 -0.01 -0.26 -0.04 1.21 0.91 1k1sA1 ILE 343 HG23 0.01 0.05 -0.12 -0.04 0.93 0.83 1k1sA1 ILE 343 HD13 0.02 0.04 -0.12 -0.04 0.88 0.78 1k1sA1 ASN 344 H -0.00 0.16 0.11 -0.55 8.53 8.25 1k1sA1 ASN 344 HA -0.00 0.03 0.23 -0.75 4.76 4.27 1k1sA1 ASN 344 HB2 0.00 -0.03 -0.09 -0.04 2.88 2.72 1k1sA1 ASN 344 HB3 0.00 0.18 0.01 -0.04 2.79 2.94 1k1sA1 ASN 344 HD21 -0.00 -0.01 0.07 -0.04 7.03 7.04 1k1sA1 ASN 344 HD22 0.00 0.05 0.07 -0.04 7.74 7.82