============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 12 1.040 109.744 58.514 14.909 -99.200 -91.000 TRP6 12 1.020 108.490 56.829 15.995 -99.200 -91.000 TRP 14 1.040 103.581 58.636 11.917 -99.200 -91.000 TRP6 14 1.020 104.164 56.370 11.985 -99.200 -91.000 PHE 24 1.000 109.677 80.311 11.367 -99.200 -91.000 HIS 25 0.900 108.228 72.688 12.220 -99.200 -91.000 PHE 26 1.000 102.719 76.908 10.149 -99.200 -91.000 TRP 36 1.040 91.923 63.322 3.095 -99.200 -91.000 TRP6 36 1.020 90.587 65.199 3.669 -99.200 -91.000 HIS 42 0.900 97.808 75.084 18.800 -99.200 -91.000 PHE 56 1.000 117.374 63.168 11.026 -99.200 -91.000 PHE 74 1.000 87.723 69.781 4.323 -99.200 -91.000 TYR 79 0.840 90.695 75.934 18.026 -99.200 -91.000 PHE 99 1.000 101.416 57.035 1.970 -99.200 -91.000 PHE 115 1.000 95.156 53.610 22.082 -99.200 -91.000 TRP 126 1.040 112.035 68.724 12.439 -99.200 -91.000 TRP6 126 1.020 110.387 67.592 11.201 -99.200 -91.000 TYR 131 0.840 111.154 79.041 29.206 -99.200 -91.000 TYR 156 0.840 100.835 66.800 37.188 -99.200 -91.000 TRP 157 1.040 97.949 70.847 32.639 -99.200 -91.000 TRP6 157 1.020 98.734 73.072 32.493 -99.200 -91.000 TRP 192 1.040 105.065 52.587 15.965 -99.200 -91.000 TRP6 192 1.020 105.379 53.141 18.217 -99.200 -91.000 TRP 200 1.040 95.852 72.412 26.177 -99.200 -91.000 TRP6 200 1.020 95.985 72.731 28.515 -99.200 -91.000 TYR 213 0.840 100.518 65.136 23.952 -99.200 -91.000 TRP 222 1.040 85.047 66.963 12.436 -99.200 -91.000 TRP6 222 1.020 87.308 67.411 11.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlkD1 ILE 16 HA 0.00 0.05 0.20 -0.75 4.18 3.68 1dlkD1 ILE 16 HB -0.05 -0.04 -0.16 -0.04 1.89 1.60 1dlkD1 ILE 16 HG12 -0.03 -0.09 -0.22 -0.04 1.49 1.11 1dlkD1 ILE 16 HG13 -0.06 -0.05 -0.24 -0.04 1.21 0.82 1dlkD1 ILE 16 HG23 -0.03 -0.04 -0.45 -0.04 0.93 0.37 1dlkD1 ILE 16 HD13 -0.13 -0.03 -0.47 -0.04 0.88 0.21 1dlkD1 VAL 17 H 0.02 0.59 0.16 -0.55 8.24 8.46 1dlkD1 VAL 17 HA 0.02 0.23 0.80 -0.75 4.13 4.43 1dlkD1 VAL 17 HB 0.03 -0.09 0.06 -0.04 2.12 2.08 1dlkD1 VAL 17 HG13 0.04 0.04 -0.04 -0.04 0.97 0.97 1dlkD1 VAL 17 HG23 0.06 0.02 -0.26 -0.04 0.95 0.74 1dlkD1 ASN 18 H 0.01 0.18 0.25 -0.55 8.53 8.43 1dlkD1 ASN 18 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1dlkD1 ASN 18 HB2 0.01 0.16 0.36 -0.04 2.88 3.38 1dlkD1 ASN 18 HB3 0.01 -0.00 0.43 -0.04 2.79 3.19 1dlkD1 ASN 18 HD21 0.02 -0.14 0.05 -0.04 7.03 6.92 1dlkD1 ASN 18 HD22 0.02 0.41 0.13 -0.04 7.74 8.26 1dlkD1 GLY 19 H -0.01 0.09 -0.29 -0.55 8.43 7.68 1dlkD1 GLY 19 HA2 -0.01 0.09 0.70 -0.51 4.01 4.28 1dlkD1 GLY 19 HA3 -0.03 0.04 0.22 -0.51 4.01 3.74 1dlkD1 GLU 20 H -0.02 0.54 0.42 -0.55 8.60 9.00 1dlkD1 GLU 20 HA 0.01 0.09 0.76 -0.75 4.29 4.39 1dlkD1 GLU 20 HB2 0.02 -0.03 0.10 -0.04 2.09 2.14 1dlkD1 GLU 20 HB3 0.01 0.06 -0.15 -0.04 1.99 1.87 1dlkD1 GLU 20 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 1dlkD1 GLU 20 HG3 0.03 0.08 -0.23 -0.04 2.34 2.18 1dlkD1 GLU 21 H 0.03 0.07 0.15 -0.55 8.60 8.30 1dlkD1 GLU 21 HA 0.02 0.20 0.47 -0.75 4.29 4.23 1dlkD1 GLU 21 HB2 0.10 -0.04 -0.13 -0.04 2.09 1.99 1dlkD1 GLU 21 HB3 0.22 0.09 0.01 -0.04 1.99 2.26 1dlkD1 GLU 21 HG2 0.04 0.02 0.02 -0.04 2.34 2.37 1dlkD1 GLU 21 HG3 0.05 -0.05 0.07 -0.04 2.34 2.38 1dlkD1 ALA 22 H 0.15 0.57 0.19 -0.55 8.40 8.77 1dlkD1 ALA 22 HA 0.10 0.05 0.32 -0.75 4.34 4.06 1dlkD1 ALA 22 HB3 0.19 -0.00 -0.16 -0.04 1.41 1.39 1dlkD1 VAL 23 H -0.11 0.11 0.10 -0.55 8.24 7.78 1dlkD1 VAL 23 HA -0.21 0.10 0.48 -0.75 4.13 3.75 1dlkD1 VAL 23 HB -0.28 -0.07 0.08 -0.04 2.12 1.82 1dlkD1 VAL 23 HG13 -0.21 0.04 -0.13 -0.04 0.97 0.63 1dlkD1 VAL 23 HG23 -0.13 0.00 0.02 -0.04 0.95 0.81 1dlkD1 PRO 24 HA -0.60 -0.01 0.24 -0.51 4.44 3.57 1dlkD1 PRO 24 HB2 -0.36 0.03 0.07 -0.04 2.28 1.98 1dlkD1 PRO 24 HB3 -0.72 -0.02 0.08 -0.04 2.02 1.32 1dlkD1 PRO 24 HG2 -0.48 0.02 0.09 -0.04 2.03 1.62 1dlkD1 PRO 24 HG3 -1.71 0.05 0.09 -0.04 2.03 0.41 1dlkD1 PRO 24 HD2 -0.33 0.07 0.20 -0.04 3.68 3.58 1dlkD1 PRO 24 HD3 -0.46 0.28 0.32 -0.04 3.65 3.75 1dlkD1 GLY 25 H -0.10 0.15 0.10 -0.55 8.43 8.04 1dlkD1 GLY 25 HA2 -0.10 0.08 0.29 -0.51 4.01 3.77 1dlkD1 GLY 25 HA3 -0.14 0.07 0.36 -0.51 4.01 3.80 1dlkD1 SER 26 H -0.33 0.47 -0.34 -0.55 8.46 7.71 1dlkD1 SER 26 HA -0.45 0.14 0.31 -0.75 4.49 3.74 1dlkD1 SER 26 HB2 -0.84 -0.06 0.12 -0.04 3.95 3.13 1dlkD1 SER 26 HB3 -0.45 0.00 -0.04 -0.04 3.93 3.40 1dlkD1 TRP 27 H -0.32 0.10 -0.54 -0.55 7.97 6.66 1dlkD1 TRP 27 HA -1.23 0.16 0.78 -0.75 4.62 3.57 1dlkD1 TRP 27 HB2 -0.47 0.02 0.11 -0.04 3.23 2.84 1dlkD1 TRP 27 HB3 -0.74 -0.05 0.11 -0.04 3.23 2.52 1dlkD1 TRP 27 HD1 -0.29 0.01 -0.13 -0.04 7.22 6.76 1dlkD1 TRP 27 HE1 -0.22 -0.02 -0.12 -0.04 10.20 9.80 1dlkD1 TRP 27 HE3 -0.79 -0.02 0.03 -0.04 7.59 6.77 1dlkD1 TRP 27 HZ2 -0.27 -0.02 -0.10 -0.04 7.44 7.01 1dlkD1 TRP 27 HZ3 -1.60 -0.06 -0.06 -0.04 7.13 5.37 1dlkD1 TRP 27 HH2 -1.03 -0.03 -0.09 -0.04 7.19 6.00 1dlkD1 PRO 28 HA -0.19 0.26 0.32 -0.51 4.44 4.32 1dlkD1 PRO 28 HB2 -0.12 -0.19 -0.32 -0.04 2.28 1.62 1dlkD1 PRO 28 HB3 -0.17 0.16 -0.22 -0.04 2.02 1.75 1dlkD1 PRO 28 HG2 -0.12 -0.01 -0.15 -0.04 2.03 1.70 1dlkD1 PRO 28 HG3 -0.18 0.10 -0.08 -0.04 2.03 1.83 1dlkD1 PRO 28 HD2 -1.30 0.07 0.02 -0.04 3.68 2.43 1dlkD1 PRO 28 HD3 -0.55 0.21 -0.50 -0.04 3.65 2.77 1dlkD1 TRP 29 H -0.92 0.01 -0.39 -0.55 7.97 6.13 1dlkD1 TRP 29 HA -0.00 0.32 0.82 -0.75 4.62 5.01 1dlkD1 TRP 29 HB2 0.05 -0.13 0.16 -0.04 3.23 3.26 1dlkD1 TRP 29 HB3 0.02 0.04 0.03 -0.04 3.23 3.28 1dlkD1 TRP 29 HD1 0.00 0.02 -0.20 -0.04 7.22 7.00 1dlkD1 TRP 29 HE1 -0.10 -0.02 -0.08 -0.04 10.20 9.95 1dlkD1 TRP 29 HE3 0.02 0.09 -0.49 -0.04 7.59 7.16 1dlkD1 TRP 29 HZ2 0.06 -0.03 -0.06 -0.04 7.44 7.37 1dlkD1 TRP 29 HZ3 0.11 0.03 -0.05 -0.04 7.13 7.18 1dlkD1 TRP 29 HH2 0.09 -0.01 0.01 -0.04 7.19 7.24 1dlkD1 GLN 30 H -0.28 0.37 -0.15 -0.55 8.47 7.86 1dlkD1 GLN 30 HA 0.16 0.14 0.73 -0.75 4.36 4.64 1dlkD1 GLN 30 HB2 -0.16 -0.11 0.17 -0.04 2.15 2.01 1dlkD1 GLN 30 HB3 -0.09 0.15 0.24 -0.04 2.02 2.28 1dlkD1 GLN 30 HG2 -0.42 -0.07 -0.02 -0.04 2.40 1.85 1dlkD1 GLN 30 HG3 0.21 0.08 -0.27 -0.04 2.39 2.37 1dlkD1 GLN 30 HE21 0.11 -0.11 0.24 -0.04 6.97 7.17 1dlkD1 GLN 30 HE22 0.30 0.48 0.27 -0.04 7.69 8.69 1dlkD1 VAL 31 H 0.19 0.52 0.41 -0.55 8.24 8.80 1dlkD1 VAL 31 HA 0.20 0.27 1.04 -0.75 4.13 4.88 1dlkD1 VAL 31 HB 0.09 0.03 -0.00 -0.04 2.12 2.20 1dlkD1 VAL 31 HG13 0.14 -0.01 -0.23 -0.04 0.97 0.83 1dlkD1 VAL 31 HG23 0.11 -0.02 -0.36 -0.04 0.95 0.64 1dlkD1 SER 32 H 0.06 0.56 0.32 -0.55 8.46 8.85 1dlkD1 SER 32 HA 0.16 0.21 0.98 -0.75 4.49 5.09 1dlkD1 SER 32 HB2 -0.67 0.00 0.01 -0.04 3.95 3.25 1dlkD1 SER 32 HB3 -0.23 -0.04 0.12 -0.04 3.93 3.75 1dlkD1 LEU 33 H -0.31 0.75 0.31 -0.55 8.37 8.58 1dlkD1 LEU 33 HA -0.19 0.29 1.03 -0.75 4.35 4.73 1dlkD1 LEU 33 HB2 -1.01 -0.10 0.15 -0.04 1.64 0.64 1dlkD1 LEU 33 HB3 -0.48 -0.02 -0.02 -0.04 1.64 1.08 1dlkD1 LEU 33 HG -0.18 0.06 -0.40 -0.04 1.64 1.08 1dlkD1 LEU 33 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1dlkD1 LEU 33 HD23 -0.04 -0.00 -0.32 -0.04 0.89 0.49 1dlkD1 GLN 34 H -0.08 0.65 0.31 -0.55 8.47 8.80 1dlkD1 GLN 34 HA 0.05 0.35 0.92 -0.75 4.36 4.93 1dlkD1 GLN 34 HB2 -0.02 0.00 -0.09 -0.04 2.15 2.00 1dlkD1 GLN 34 HB3 0.03 -0.02 -0.20 -0.04 2.02 1.79 1dlkD1 GLN 34 HG2 -0.09 0.03 -0.62 -0.04 2.40 1.68 1dlkD1 GLN 34 HG3 -0.15 -0.11 -0.65 -0.04 2.39 1.44 1dlkD1 GLN 34 HE21 -0.26 0.01 -0.09 -0.04 6.97 6.59 1dlkD1 GLN 34 HE22 -0.30 -0.04 -0.14 -0.04 7.69 7.16 1dlkD1 ASP 35 H 0.28 0.31 0.19 -0.55 8.40 8.63 1dlkD1 ASP 35 HA 0.13 0.17 0.68 -0.75 4.63 4.86 1dlkD1 ASP 35 HB2 0.03 -0.00 0.17 -0.04 2.71 2.86 1dlkD1 ASP 35 HB3 0.09 0.11 0.10 -0.04 2.70 2.95 1dlkD1 LYS 36 H 0.04 0.17 0.15 -0.55 8.42 8.22 1dlkD1 LYS 36 HA 0.03 0.19 0.26 -0.75 4.32 4.05 1dlkD1 LYS 36 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 1dlkD1 LYS 36 HB3 0.02 0.10 0.09 -0.04 1.79 1.96 1dlkD1 LYS 36 HG2 0.01 -0.05 0.07 -0.04 1.46 1.44 1dlkD1 LYS 36 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 1dlkD1 LYS 36 HD2 0.02 0.24 0.14 -0.04 1.69 2.04 1dlkD1 LYS 36 HD3 0.01 -0.11 0.13 -0.04 1.68 1.66 1dlkD1 LYS 36 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.97 1dlkD1 LYS 36 HE3 0.00 0.07 0.07 -0.04 2.99 3.09 1dlkD1 THR 37 H 0.06 -0.00 -0.38 -0.55 8.28 7.40 1dlkD1 THR 37 HA 0.03 0.25 0.79 -0.75 4.39 4.71 1dlkD1 THR 37 HB 0.03 0.06 0.13 -0.04 4.32 4.50 1dlkD1 THR 37 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.11 1dlkD1 GLY 38 H 0.05 0.40 -0.34 -0.55 8.43 7.99 1dlkD1 GLY 38 HA2 -0.00 0.04 0.19 -0.51 4.01 3.73 1dlkD1 GLY 38 HA3 0.01 0.12 0.30 -0.51 4.01 3.92 1dlkD1 PHE 39 H 0.22 -0.07 -0.33 -0.55 8.34 7.60 1dlkD1 PHE 39 HA 0.02 0.16 0.64 -0.75 4.62 4.69 1dlkD1 PHE 39 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1dlkD1 PHE 39 HB3 0.06 -0.16 0.11 -0.04 3.06 3.02 1dlkD1 PHE 39 HD2 0.07 -0.06 -0.15 -0.04 7.28 7.10 1dlkD1 PHE 39 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.37 1dlkD1 PHE 39 HZ 0.06 0.02 0.01 -0.04 7.32 7.37 1dlkD1 HIS 40 H -0.35 0.20 0.21 -0.55 8.41 7.92 1dlkD1 HIS 40 HA -0.21 0.12 0.45 -0.75 4.63 4.23 1dlkD1 HIS 40 HB2 -0.41 0.01 0.06 -0.04 3.26 2.88 1dlkD1 HIS 40 HB3 -0.39 -0.01 0.17 -0.04 3.20 2.92 1dlkD1 HIS 40 HD2 -0.08 -0.02 -0.25 -0.04 6.97 6.57 1dlkD1 HIS 40 HE1 0.18 -0.02 -0.13 -0.04 7.75 7.73 1dlkD1 PHE 41 H -0.77 0.54 0.46 -0.55 8.34 8.03 1dlkD1 PHE 41 HA -0.09 0.20 1.03 -0.75 4.62 5.01 1dlkD1 PHE 41 HB2 0.05 -0.04 0.10 -0.04 3.15 3.21 1dlkD1 PHE 41 HB3 0.17 -0.02 -0.14 -0.04 3.06 3.03 1dlkD1 PHE 41 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.15 1dlkD1 PHE 41 HE2 -0.03 -0.03 -0.32 -0.04 7.38 6.96 1dlkD1 PHE 41 HZ -0.02 -0.11 -0.14 -0.04 7.32 7.00 1dlkD1 CYS 42 H -1.07 0.26 0.37 -0.55 8.50 7.51 1dlkD1 CYS 42 HA -0.12 0.14 0.62 -0.75 4.58 4.47 1dlkD1 CYS 42 HB2 -0.41 -0.13 -0.07 -0.04 2.97 2.32 1dlkD1 CYS 42 HB3 -0.15 0.21 0.11 -0.04 2.97 3.11 1dlkD1 GLY 43 H 0.02 0.57 0.05 -0.55 8.43 8.52 1dlkD1 GLY 43 HA2 0.18 0.20 0.95 -0.51 4.01 4.83 1dlkD1 GLY 43 HA3 0.15 -0.01 0.34 -0.51 4.01 3.98 1dlkD1 GLY 44 H 0.13 0.41 0.36 -0.55 8.43 8.79 1dlkD1 GLY 44 HA2 0.08 0.41 0.75 -0.51 4.01 4.74 1dlkD1 GLY 44 HA3 0.08 -0.08 0.17 -0.51 4.01 3.67 1dlkD1 SER 45 H 0.13 0.51 0.39 -0.55 8.46 8.94 1dlkD1 SER 45 HA 0.25 0.43 1.04 -0.75 4.49 5.46 1dlkD1 SER 45 HB2 0.09 -0.07 0.04 -0.04 3.95 3.98 1dlkD1 SER 45 HB3 0.18 0.02 -0.00 -0.04 3.93 4.08 1dlkD1 LEU 46 H 0.26 0.60 0.30 -0.55 8.37 8.99 1dlkD1 LEU 46 HA 0.21 0.13 0.71 -0.75 4.35 4.64 1dlkD1 LEU 46 HB2 0.25 0.10 0.24 -0.04 1.64 2.19 1dlkD1 LEU 46 HB3 0.31 -0.04 -0.09 -0.04 1.64 1.77 1dlkD1 LEU 46 HG 0.19 -0.05 -0.07 -0.04 1.64 1.68 1dlkD1 LEU 46 HD13 0.20 0.01 -0.07 -0.04 0.93 1.03 1dlkD1 LEU 46 HD23 0.24 0.02 -0.10 -0.04 0.89 1.01 1dlkD1 ILE 47 H 0.22 0.59 0.48 -0.55 8.25 8.99 1dlkD1 ILE 47 HA 0.08 0.24 0.98 -0.75 4.18 4.73 1dlkD1 ILE 47 HB 0.03 -0.03 0.13 -0.04 1.89 1.97 1dlkD1 ILE 47 HG12 0.20 0.15 -0.02 -0.04 1.49 1.77 1dlkD1 ILE 47 HG13 0.12 -0.05 -0.11 -0.04 1.21 1.13 1dlkD1 ILE 47 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 1dlkD1 ILE 47 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 1dlkD1 ASN 48 H 0.28 0.39 0.30 -0.55 8.53 8.96 1dlkD1 ASN 48 HA 0.33 0.12 0.42 -0.75 4.76 4.88 1dlkD1 ASN 48 HB2 0.11 -0.08 0.20 -0.04 2.88 3.08 1dlkD1 ASN 48 HB3 0.12 0.28 0.10 -0.04 2.79 3.26 1dlkD1 ASN 48 HD21 0.10 0.03 -0.11 -0.04 7.03 7.01 1dlkD1 ASN 48 HD22 0.03 0.11 -0.14 -0.04 7.74 7.70 1dlkD1 GLU 49 H -0.09 0.19 0.13 -0.55 8.60 8.28 1dlkD1 GLU 49 HA -0.22 0.11 0.35 -0.75 4.29 3.77 1dlkD1 GLU 49 HB2 -0.17 -0.03 0.06 -0.04 2.09 1.92 1dlkD1 GLU 49 HB3 -0.21 0.07 0.04 -0.04 1.99 1.85 1dlkD1 GLU 49 HG2 -0.60 0.13 0.07 -0.04 2.34 1.90 1dlkD1 GLU 49 HG3 -1.77 -0.04 -0.00 -0.04 2.34 0.49 1dlkD1 ASN 50 H 0.15 0.02 -0.30 -0.55 8.53 7.85 1dlkD1 ASN 50 HA -0.09 0.25 1.02 -0.75 4.76 5.18 1dlkD1 ASN 50 HB2 0.14 -0.02 -0.07 -0.04 2.88 2.88 1dlkD1 ASN 50 HB3 -0.36 0.06 0.05 -0.04 2.79 2.49 1dlkD1 ASN 50 HD21 -0.01 0.03 -0.07 -0.04 7.03 6.94 1dlkD1 ASN 50 HD22 0.08 -0.03 -0.05 -0.04 7.74 7.70 1dlkD1 TRP 51 H 0.26 0.17 -0.04 -0.55 7.97 7.81 1dlkD1 TRP 51 HA 0.04 0.44 1.13 -0.75 4.62 5.48 1dlkD1 TRP 51 HB2 0.01 -0.14 -0.02 -0.04 3.23 3.04 1dlkD1 TRP 51 HB3 0.00 0.04 -0.16 -0.04 3.23 3.07 1dlkD1 TRP 51 HD1 -0.02 -0.17 -0.18 -0.04 7.22 6.80 1dlkD1 TRP 51 HE1 -0.06 0.04 -0.06 -0.04 10.20 10.08 1dlkD1 TRP 51 HE3 -0.03 -0.01 -0.22 -0.04 7.59 7.29 1dlkD1 TRP 51 HZ2 -0.16 0.12 -0.01 -0.04 7.44 7.35 1dlkD1 TRP 51 HZ3 -0.25 -0.05 -0.31 -0.04 7.13 6.48 1dlkD1 TRP 51 HH2 -0.83 0.04 -0.14 -0.04 7.19 6.21 1dlkD1 VAL 52 H 0.27 0.60 0.36 -0.55 8.24 8.93 1dlkD1 VAL 52 HA 0.19 0.24 0.85 -0.75 4.13 4.66 1dlkD1 VAL 52 HB 0.12 -0.03 -0.05 -0.04 2.12 2.12 1dlkD1 VAL 52 HG13 0.11 -0.01 -0.39 -0.04 0.97 0.64 1dlkD1 VAL 52 HG23 0.12 -0.01 -0.34 -0.04 0.95 0.68 1dlkD1 VAL 53 H 0.15 0.63 0.41 -0.55 8.24 8.88 1dlkD1 VAL 53 HA 0.18 0.21 1.02 -0.75 4.13 4.78 1dlkD1 VAL 53 HB 0.12 -0.04 -0.00 -0.04 2.12 2.16 1dlkD1 VAL 53 HG13 0.09 0.06 0.12 -0.04 0.97 1.19 1dlkD1 VAL 53 HG23 0.12 0.01 -0.02 -0.04 0.95 1.02 1dlkD1 THR 54 H 0.13 0.62 0.43 -0.55 8.28 8.90 1dlkD1 THR 54 HA 0.05 0.38 0.79 -0.75 4.39 4.86 1dlkD1 THR 54 HB 0.05 0.01 -0.11 -0.04 4.32 4.23 1dlkD1 THR 54 HG23 0.06 0.01 -0.19 -0.04 1.22 1.05 1dlkD1 ALA 55 H -0.04 0.23 0.23 -0.55 8.40 8.27 1dlkD1 ALA 55 HA -0.02 0.33 0.81 -0.75 4.34 4.70 1dlkD1 ALA 55 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 1dlkD1 ALA 56 H -0.17 0.14 -0.48 -0.55 8.40 7.34 1dlkD1 ALA 56 HA -0.19 0.12 0.18 -0.75 4.34 3.70 1dlkD1 ALA 56 HB3 -0.69 0.06 0.01 -0.04 1.41 0.75 1dlkD1 HIS 57 H -0.18 0.08 -0.22 -0.55 8.41 7.54 1dlkD1 HIS 57 HA -0.07 0.11 0.27 -0.75 4.63 4.19 1dlkD1 HIS 57 HB2 0.09 0.05 0.09 -0.04 3.26 3.45 1dlkD1 HIS 57 HB3 0.08 -0.04 0.02 -0.04 3.20 3.22 1dlkD1 HIS 57 HD2 0.05 0.01 -0.15 -0.04 6.97 6.84 1dlkD1 HIS 57 HE1 0.04 0.10 0.10 -0.04 7.75 7.94 1dlkD1 CYS 58 H -0.32 0.26 -0.66 -0.55 8.50 7.23 1dlkD1 CYS 58 HA -0.06 0.10 0.37 -0.75 4.58 4.23 1dlkD1 CYS 58 HB2 -0.04 0.12 -0.08 -0.04 2.97 2.93 1dlkD1 CYS 58 HB3 0.18 -0.01 -0.14 -0.04 2.97 2.96 1dlkD1 GLY 59 H -0.05 0.34 -0.30 -0.55 8.43 7.87 1dlkD1 GLY 59 HA2 -0.00 0.02 0.19 -0.51 4.01 3.70 1dlkD1 GLY 59 HA3 -0.02 0.03 0.00 -0.51 4.01 3.52 1dlkD1 VAL 60 H 0.06 0.01 -0.20 -0.55 8.24 7.57 1dlkD1 VAL 60 HA 0.14 0.07 0.22 -0.75 4.13 3.81 1dlkD1 VAL 60 HB 0.08 -0.06 -0.11 -0.04 2.12 1.99 1dlkD1 VAL 60 HG13 0.11 -0.00 -0.26 -0.04 0.97 0.77 1dlkD1 VAL 60 HG23 0.17 -0.00 -0.17 -0.04 0.95 0.90 1dlkD1 THR 61 H 0.06 0.17 0.19 -0.55 8.28 8.15 1dlkD1 THR 61 HA 0.01 0.26 0.92 -0.75 4.39 4.83 1dlkD1 THR 61 HB -0.01 -0.06 0.11 -0.04 4.32 4.32 1dlkD1 THR 61 HG23 -0.03 0.07 -0.11 -0.04 1.22 1.12 1dlkD1 THR 62 H -0.01 0.18 0.13 -0.55 8.28 8.04 1dlkD1 THR 62 HA 0.00 0.12 0.16 -0.75 4.39 3.92 1dlkD1 THR 62 HB -0.02 0.18 0.12 -0.04 4.32 4.56 1dlkD1 THR 62 HG23 -0.03 -0.00 -0.14 -0.04 1.22 1.00 1dlkD1 SER 63 H 0.00 -0.04 -0.38 -0.55 8.46 7.50 1dlkD1 SER 63 HA 0.00 0.19 0.79 -0.75 4.49 4.72 1dlkD1 SER 63 HB2 -0.01 -0.03 -0.09 -0.04 3.95 3.77 1dlkD1 SER 63 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1dlkD1 ASP 64 H 0.04 0.28 -0.14 -0.55 8.40 8.03 1dlkD1 ASP 64 HA 0.10 0.08 0.78 -0.75 4.63 4.84 1dlkD1 ASP 64 HB2 0.14 0.08 0.09 -0.04 2.71 2.97 1dlkD1 ASP 64 HB3 0.25 0.08 0.07 -0.04 2.70 3.07 1dlkD1 VAL 65 H 0.07 0.64 0.29 -0.55 8.24 8.68 1dlkD1 VAL 65 HA 0.02 0.20 0.90 -0.75 4.13 4.49 1dlkD1 VAL 65 HB 0.01 0.03 -0.02 -0.04 2.12 2.09 1dlkD1 VAL 65 HG13 0.02 -0.00 -0.28 -0.04 0.97 0.67 1dlkD1 VAL 65 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 1dlkD1 VAL 66 H 0.01 0.71 0.27 -0.55 8.24 8.68 1dlkD1 VAL 66 HA -0.02 0.25 0.93 -0.75 4.13 4.53 1dlkD1 VAL 66 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1dlkD1 VAL 66 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.67 1dlkD1 VAL 66 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 1dlkD1 VAL 67 H -0.02 0.78 0.37 -0.55 8.24 8.81 1dlkD1 VAL 67 HA 0.00 0.37 1.22 -0.75 4.13 4.97 1dlkD1 VAL 67 HB -0.10 -0.06 0.11 -0.04 2.12 2.03 1dlkD1 VAL 67 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 1dlkD1 VAL 67 HG23 -0.05 -0.00 -0.23 -0.04 0.95 0.63 1dlkD1 ALA 68 H 0.04 0.76 0.39 -0.55 8.40 9.04 1dlkD1 ALA 68 HA 0.10 0.22 0.91 -0.75 4.34 4.82 1dlkD1 ALA 68 HB3 0.10 0.00 0.03 -0.04 1.41 1.50 1dlkD1 GLY 69 H 0.10 0.36 0.23 -0.55 8.43 8.58 1dlkD1 GLY 69 HA2 0.05 0.19 0.28 -0.51 4.01 4.03 1dlkD1 GLY 69 HA3 0.06 0.08 0.32 -0.51 4.01 3.96 1dlkD1 GLU 70 H 0.15 0.10 -0.24 -0.55 8.60 8.07 1dlkD1 GLU 70 HA 0.12 0.06 0.52 -0.75 4.29 4.24 1dlkD1 GLU 70 HB2 -0.00 0.03 -0.22 -0.04 2.09 1.86 1dlkD1 GLU 70 HB3 0.05 0.04 -0.13 -0.04 1.99 1.91 1dlkD1 GLU 70 HG2 -0.10 0.01 -0.44 -0.04 2.34 1.76 1dlkD1 GLU 70 HG3 -0.01 -0.06 -0.21 -0.04 2.34 2.02 1dlkD1 PHE 71 H 0.25 0.04 0.10 -0.55 8.34 8.18 1dlkD1 PHE 71 HA 0.25 0.22 0.90 -0.75 4.62 5.24 1dlkD1 PHE 71 HB2 0.04 -0.04 0.03 -0.04 3.15 3.14 1dlkD1 PHE 71 HB3 0.06 -0.03 0.15 -0.04 3.06 3.20 1dlkD1 PHE 71 HD2 0.01 -0.01 0.01 -0.04 7.28 7.25 1dlkD1 PHE 71 HE2 -0.01 0.06 -0.01 -0.04 7.38 7.37 1dlkD1 PHE 71 HZ -0.01 0.02 -0.02 -0.04 7.32 7.28 1dlkD1 ASP 72 H 0.12 0.09 0.15 -0.55 8.40 8.21 1dlkD1 ASP 72 HA -0.26 0.27 0.75 -0.75 4.63 4.63 1dlkD1 ASP 72 HB2 -0.04 0.03 0.06 -0.04 2.71 2.72 1dlkD1 ASP 72 HB3 0.03 -0.04 0.24 -0.04 2.70 2.88 1dlkD1 GLN 73 H -0.11 1.06 0.32 -0.55 8.47 9.19 1dlkD1 GLN 73 HA -0.18 0.11 0.53 -0.75 4.36 4.07 1dlkD1 GLN 73 HB2 -0.32 0.07 0.16 -0.04 2.15 2.02 1dlkD1 GLN 73 HB3 -0.31 0.02 0.10 -0.04 2.02 1.79 1dlkD1 GLN 73 HG2 -0.64 -0.06 -0.07 -0.04 2.40 1.60 1dlkD1 GLN 73 HG3 -0.93 0.09 -0.06 -0.04 2.39 1.45 1dlkD1 GLN 73 HE21 -1.26 -0.03 -0.04 -0.04 6.97 5.60 1dlkD1 GLN 73 HE22 -2.01 -0.04 -0.09 -0.04 7.69 5.50 1dlkD1 GLY 74 H -0.08 -0.01 -0.28 -0.55 8.43 7.51 1dlkD1 GLY 74 HA2 -0.05 0.18 0.59 -0.51 4.01 4.22 1dlkD1 GLY 74 HA3 -0.04 -0.05 0.27 -0.51 4.01 3.68 1dlkD1 SER 75 H -0.04 0.41 -0.32 -0.55 8.46 7.97 1dlkD1 SER 75 HA -0.00 0.17 0.84 -0.75 4.49 4.75 1dlkD1 SER 75 HB2 0.02 0.01 -0.00 -0.04 3.95 3.94 1dlkD1 SER 75 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 1dlkD1 SER 76 H 0.00 0.14 0.14 -0.55 8.46 8.20 1dlkD1 SER 76 HA -0.01 0.26 0.83 -0.75 4.49 4.82 1dlkD1 SER 76 HB2 -0.00 0.02 0.15 -0.04 3.95 4.07 1dlkD1 SER 76 HB3 -0.01 0.06 -0.05 -0.04 3.93 3.89 1dlkD1 SER 77 H 0.01 -0.03 -0.10 -0.55 8.46 7.80 1dlkD1 SER 77 HA 0.01 0.36 1.03 -0.75 4.49 5.13 1dlkD1 SER 77 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1dlkD1 SER 77 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.89 1dlkD1 GLU 78 H 0.02 0.04 -0.19 -0.55 8.60 7.93 1dlkD1 GLU 78 HA 0.03 0.04 0.43 -0.75 4.29 4.05 1dlkD1 GLU 78 HB2 0.04 0.05 -0.11 -0.04 2.09 2.02 1dlkD1 GLU 78 HB3 0.06 0.15 -0.12 -0.04 1.99 2.03 1dlkD1 GLU 78 HG2 0.09 0.03 0.02 -0.04 2.34 2.44 1dlkD1 GLU 78 HG3 0.06 -0.10 0.02 -0.04 2.34 2.28 1dlkD1 LYS 79 H 0.03 0.10 0.12 -0.55 8.42 8.11 1dlkD1 LYS 79 HA 0.02 0.10 0.54 -0.75 4.32 4.22 1dlkD1 LYS 79 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 1dlkD1 LYS 79 HB3 0.02 -0.04 0.20 -0.04 1.79 1.94 1dlkD1 LYS 79 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1dlkD1 LYS 79 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1dlkD1 LYS 79 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1dlkD1 LYS 79 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 1dlkD1 LYS 79 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1dlkD1 LYS 79 HE3 0.02 0.04 -0.01 -0.04 2.99 2.99 1dlkD1 ILE 80 H 0.02 0.21 0.17 -0.55 8.25 8.09 1dlkD1 ILE 80 HA 0.04 0.26 0.87 -0.75 4.18 4.59 1dlkD1 ILE 80 HB 0.01 0.03 -0.02 -0.04 1.89 1.87 1dlkD1 ILE 80 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 1dlkD1 ILE 80 HG13 0.00 0.08 -0.13 -0.04 1.21 1.12 1dlkD1 ILE 80 HG23 0.02 -0.01 -0.47 -0.04 0.93 0.43 1dlkD1 ILE 80 HD13 0.00 -0.04 -0.15 -0.04 0.88 0.66 1dlkD1 GLN 81 H 0.03 0.64 0.24 -0.55 8.47 8.85 1dlkD1 GLN 81 HA 0.02 0.15 0.77 -0.75 4.36 4.55 1dlkD1 GLN 81 HB2 0.06 -0.07 0.11 -0.04 2.15 2.21 1dlkD1 GLN 81 HB3 0.04 0.03 -0.05 -0.04 2.02 2.00 1dlkD1 GLN 81 HG2 0.04 0.05 -0.03 -0.04 2.40 2.42 1dlkD1 GLN 81 HG3 0.05 0.01 -0.36 -0.04 2.39 2.05 1dlkD1 GLN 81 HE21 0.12 0.45 0.06 -0.04 6.97 7.56 1dlkD1 GLN 81 HE22 0.07 -0.02 -0.11 -0.04 7.69 7.59 1dlkD1 LYS 82 H 0.01 0.21 0.05 -0.55 8.42 8.14 1dlkD1 LYS 82 HA 0.00 0.20 0.73 -0.75 4.32 4.50 1dlkD1 LYS 82 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 1dlkD1 LYS 82 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.77 1dlkD1 LYS 82 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 1dlkD1 LYS 82 HG3 -0.00 -0.02 -0.13 -0.04 1.46 1.27 1dlkD1 LYS 82 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.58 1dlkD1 LYS 82 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.53 1dlkD1 LYS 82 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.82 1dlkD1 LYS 82 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.88 1dlkD1 LEU 83 H 0.01 0.93 0.35 -0.55 8.37 9.12 1dlkD1 LEU 83 HA 0.00 0.13 0.95 -0.75 4.35 4.68 1dlkD1 LEU 83 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 1dlkD1 LEU 83 HB3 0.00 0.08 0.01 -0.04 1.64 1.69 1dlkD1 LEU 83 HG 0.03 -0.05 -0.53 -0.04 1.64 1.05 1dlkD1 LEU 83 HD13 0.06 -0.02 -0.12 -0.04 0.93 0.82 1dlkD1 LEU 83 HD23 0.02 0.06 -0.18 -0.04 0.89 0.75 1dlkD1 LYS 84 H -0.01 0.10 0.14 -0.55 8.42 8.10 1dlkD1 LYS 84 HA -0.00 0.21 0.70 -0.75 4.32 4.47 1dlkD1 LYS 84 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.86 1dlkD1 LYS 84 HB3 -0.02 0.11 -0.07 -0.04 1.79 1.76 1dlkD1 LYS 84 HG2 -0.01 0.11 0.04 -0.04 1.46 1.56 1dlkD1 LYS 84 HG3 -0.00 -0.01 -0.07 -0.04 1.46 1.34 1dlkD1 LYS 84 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 1dlkD1 LYS 84 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1dlkD1 LYS 84 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1dlkD1 LYS 84 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1dlkD1 ILE 85 H -0.01 0.35 0.18 -0.55 8.25 8.22 1dlkD1 ILE 85 HA -0.04 0.07 0.69 -0.75 4.18 4.15 1dlkD1 ILE 85 HB 0.00 0.07 0.05 -0.04 1.89 1.97 1dlkD1 ILE 85 HG12 0.01 -0.02 -0.25 -0.04 1.49 1.18 1dlkD1 ILE 85 HG13 0.01 -0.01 -0.17 -0.04 1.21 1.01 1dlkD1 ILE 85 HG23 -0.00 -0.02 -0.33 -0.04 0.93 0.54 1dlkD1 ILE 85 HD13 0.04 0.01 -0.29 -0.04 0.88 0.61 1dlkD1 ALA 86 H -0.09 0.61 0.38 -0.55 8.40 8.76 1dlkD1 ALA 86 HA -0.05 0.12 0.78 -0.75 4.34 4.44 1dlkD1 ALA 86 HB3 -0.08 -0.00 -0.10 -0.04 1.41 1.19 1dlkD1 LYS 87 H -0.07 0.40 0.20 -0.55 8.42 8.40 1dlkD1 LYS 87 HA -0.10 0.11 0.66 -0.75 4.32 4.23 1dlkD1 LYS 87 HB2 -0.06 0.04 -0.35 -0.04 1.87 1.46 1dlkD1 LYS 87 HB3 -0.04 -0.03 -0.08 -0.04 1.79 1.60 1dlkD1 LYS 87 HG2 -0.31 -0.15 0.18 -0.04 1.46 1.14 1dlkD1 LYS 87 HG3 -0.17 0.04 0.09 -0.04 1.46 1.38 1dlkD1 LYS 87 HD2 -0.25 -0.01 -0.02 -0.04 1.69 1.37 1dlkD1 LYS 87 HD3 -1.45 -0.02 -0.13 -0.04 1.68 0.04 1dlkD1 LYS 87 HE2 -0.38 0.00 0.10 -0.04 2.99 2.67 1dlkD1 LYS 87 HE3 -0.26 -0.05 0.03 -0.04 2.99 2.67 1dlkD1 VAL 88 H -0.16 0.21 0.14 -0.55 8.24 7.88 1dlkD1 VAL 88 HA 0.10 0.21 0.92 -0.75 4.13 4.61 1dlkD1 VAL 88 HB -0.03 -0.03 0.11 -0.04 2.12 2.13 1dlkD1 VAL 88 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1dlkD1 VAL 88 HG23 0.02 0.02 -0.27 -0.04 0.95 0.68 1dlkD1 PHE 89 H 0.40 0.78 0.23 -0.55 8.34 9.20 1dlkD1 PHE 89 HA 0.19 0.18 0.92 -0.75 4.62 5.16 1dlkD1 PHE 89 HB2 0.28 -0.07 0.18 -0.04 3.15 3.50 1dlkD1 PHE 89 HB3 0.27 -0.00 -0.01 -0.04 3.06 3.28 1dlkD1 PHE 89 HD2 0.21 0.02 -0.17 -0.04 7.28 7.30 1dlkD1 PHE 89 HE2 0.07 -0.00 -0.11 -0.04 7.38 7.29 1dlkD1 PHE 89 HZ 0.15 0.05 -0.08 -0.04 7.32 7.40 1dlkD1 LYS 90 H 0.20 0.20 0.05 -0.55 8.42 8.31 1dlkD1 LYS 90 HA 0.17 0.08 0.78 -0.75 4.32 4.60 1dlkD1 LYS 90 HB2 0.06 0.01 0.01 -0.04 1.87 1.91 1dlkD1 LYS 90 HB3 0.09 0.01 0.06 -0.04 1.79 1.91 1dlkD1 LYS 90 HG2 0.07 0.10 -0.20 -0.04 1.46 1.38 1dlkD1 LYS 90 HG3 -0.05 -0.03 0.10 -0.04 1.46 1.43 1dlkD1 LYS 90 HD2 -0.05 -0.04 -0.07 -0.04 1.69 1.49 1dlkD1 LYS 90 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.61 1dlkD1 LYS 90 HE2 0.06 0.01 -0.05 -0.04 2.99 2.96 1dlkD1 LYS 90 HE3 0.09 -0.00 -0.07 -0.04 2.99 2.96 1dlkD1 ASN 91 H -0.18 0.43 0.36 -0.55 8.53 8.59 1dlkD1 ASN 91 HA -0.45 0.03 0.48 -0.75 4.76 4.07 1dlkD1 ASN 91 HB2 -1.15 0.13 0.20 -0.04 2.88 2.01 1dlkD1 ASN 91 HB3 -0.37 0.07 0.27 -0.04 2.79 2.72 1dlkD1 ASN 91 HD21 -0.79 -0.01 0.01 -0.04 7.03 6.20 1dlkD1 ASN 91 HD22 -1.72 0.05 0.00 -0.04 7.74 6.04 1dlkD1 SER 92 H -0.03 0.14 0.22 -0.55 8.46 8.25 1dlkD1 SER 92 HA 0.04 0.11 0.07 -0.75 4.49 3.97 1dlkD1 SER 92 HB2 0.06 0.02 0.13 -0.04 3.95 4.12 1dlkD1 SER 92 HB3 0.11 0.04 0.16 -0.04 3.93 4.19 1dlkD1 LYS 93 H -0.15 -0.03 -0.34 -0.55 8.42 7.35 1dlkD1 LYS 93 HA -0.04 0.20 0.65 -0.75 4.32 4.38 1dlkD1 LYS 93 HB2 -0.10 -0.02 -0.07 -0.04 1.87 1.64 1dlkD1 LYS 93 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 1dlkD1 LYS 93 HG2 -0.04 -0.00 -0.17 -0.04 1.46 1.21 1dlkD1 LYS 93 HG3 -0.10 -0.04 -0.00 -0.04 1.46 1.28 1dlkD1 LYS 93 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1dlkD1 LYS 93 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1dlkD1 LYS 93 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1dlkD1 LYS 93 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.86 1dlkD1 TYR 94 H 0.03 0.53 -0.15 -0.55 8.29 8.15 1dlkD1 TYR 94 HA -0.08 0.25 0.59 -0.75 4.56 4.56 1dlkD1 TYR 94 HB2 -0.09 0.05 0.18 -0.04 3.06 3.16 1dlkD1 TYR 94 HB3 -0.06 0.08 0.05 -0.04 2.98 3.02 1dlkD1 TYR 94 HD2 -0.02 0.12 -0.28 -0.04 7.15 6.92 1dlkD1 TYR 94 HE2 0.01 0.03 -0.22 -0.04 6.85 6.63 1dlkD1 ASN 95 H -0.41 0.34 0.17 -0.55 8.53 8.08 1dlkD1 ASN 95 HA -0.40 0.21 0.86 -0.75 4.76 4.67 1dlkD1 ASN 95 HB2 -0.17 0.23 -0.08 -0.04 2.88 2.82 1dlkD1 ASN 95 HB3 -0.22 -0.20 0.21 -0.04 2.79 2.54 1dlkD1 ASN 95 HD21 -0.11 0.03 0.01 -0.04 7.03 6.91 1dlkD1 ASN 95 HD22 -0.11 0.12 -0.01 -0.04 7.74 7.70 1dlkD1 SER 96 H -0.43 0.25 0.09 -0.55 8.46 7.83 1dlkD1 SER 96 HA -0.36 0.10 0.23 -0.75 4.49 3.71 1dlkD1 SER 96 HB2 -0.03 0.06 0.09 -0.04 3.95 4.03 1dlkD1 SER 96 HB3 -0.07 0.04 0.02 -0.04 3.93 3.87 1dlkD1 LEU 97 H -0.23 -0.02 -0.28 -0.55 8.37 7.30 1dlkD1 LEU 97 HA -0.16 0.24 0.77 -0.75 4.35 4.44 1dlkD1 LEU 97 HB2 -0.13 -0.04 0.04 -0.04 1.64 1.47 1dlkD1 LEU 97 HB3 -0.14 -0.04 -0.09 -0.04 1.64 1.32 1dlkD1 LEU 97 HG -0.10 0.00 -0.01 -0.04 1.64 1.49 1dlkD1 LEU 97 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.74 1dlkD1 LEU 97 HD23 -0.13 0.02 -0.00 -0.04 0.89 0.73 1dlkD1 THR 98 H -0.20 -0.00 0.01 -0.55 8.28 7.54 1dlkD1 THR 98 HA -0.24 0.20 0.78 -0.75 4.39 4.38 1dlkD1 THR 98 HB -0.12 0.06 0.05 -0.04 4.32 4.28 1dlkD1 THR 98 HG23 -0.11 0.00 0.02 -0.04 1.22 1.10 1dlkD1 ILE 99 H -0.25 0.34 -0.08 -0.55 8.25 7.71 1dlkD1 ILE 99 HA -0.05 0.07 0.16 -0.75 4.18 3.61 1dlkD1 ILE 99 HB -0.60 0.12 0.09 -0.04 1.89 1.46 1dlkD1 ILE 99 HG12 -0.26 0.04 -0.18 -0.04 1.49 1.06 1dlkD1 ILE 99 HG13 -0.48 0.05 -0.80 -0.04 1.21 -0.06 1dlkD1 ILE 99 HG23 0.05 -0.03 -0.01 -0.04 0.93 0.90 1dlkD1 ILE 99 HD13 -0.72 -0.01 -0.09 -0.04 0.88 0.02 1dlkD1 ASN 100 H -0.09 0.01 -0.15 -0.55 8.53 7.74 1dlkD1 ASN 100 HA 0.08 0.08 0.41 -0.75 4.76 4.57 1dlkD1 ASN 100 HB2 -0.03 0.07 -0.05 -0.04 2.88 2.83 1dlkD1 ASN 100 HB3 -0.03 0.04 0.02 -0.04 2.79 2.78 1dlkD1 ASN 100 HD21 0.01 -0.13 -0.00 -0.04 7.03 6.87 1dlkD1 ASN 100 HD22 -0.01 0.07 -0.02 -0.04 7.74 7.74 1dlkD1 ASN 101 H 0.05 0.14 0.12 -0.55 8.53 8.29 1dlkD1 ASN 101 HA -0.01 0.04 0.27 -0.75 4.76 4.30 1dlkD1 ASN 101 HB2 0.00 0.25 -0.21 -0.04 2.88 2.88 1dlkD1 ASN 101 HB3 -0.13 -0.07 0.05 -0.04 2.79 2.60 1dlkD1 ASN 101 HD21 -0.02 -0.04 -0.11 -0.04 7.03 6.82 1dlkD1 ASN 101 HD22 -0.03 0.32 -0.29 -0.04 7.74 7.70 1dlkD1 ASP 102 H 0.10 0.13 -0.12 -0.55 8.40 7.97 1dlkD1 ASP 102 HA -0.03 0.06 0.27 -0.75 4.63 4.17 1dlkD1 ASP 102 HB2 0.22 0.32 0.00 -0.04 2.71 3.20 1dlkD1 ASP 102 HB3 0.13 -0.00 0.22 -0.04 2.70 3.01 1dlkD1 ILE 103 H -0.15 0.55 0.42 -0.55 8.25 8.53 1dlkD1 ILE 103 HA 0.01 0.35 1.12 -0.75 4.18 4.91 1dlkD1 ILE 103 HB 0.01 -0.02 -0.36 -0.04 1.89 1.48 1dlkD1 ILE 103 HG12 0.31 -0.01 -0.28 -0.04 1.49 1.47 1dlkD1 ILE 103 HG13 0.14 0.17 0.09 -0.04 1.21 1.57 1dlkD1 ILE 103 HG23 -0.31 0.00 -0.12 -0.04 0.93 0.47 1dlkD1 ILE 103 HD13 0.22 -0.02 -0.14 -0.04 0.88 0.90 1dlkD1 THR 104 H 0.10 0.73 0.23 -0.55 8.28 8.79 1dlkD1 THR 104 HA 0.28 0.21 0.93 -0.75 4.39 5.05 1dlkD1 THR 104 HB 0.06 -0.02 -0.39 -0.04 4.32 3.93 1dlkD1 THR 104 HG23 0.16 -0.00 -0.39 -0.04 1.22 0.95 1dlkD1 LEU 105 H 0.49 0.68 0.32 -0.55 8.37 9.32 1dlkD1 LEU 105 HA 0.30 0.25 1.08 -0.75 4.35 5.23 1dlkD1 LEU 105 HB2 0.31 -0.00 0.09 -0.04 1.64 2.00 1dlkD1 LEU 105 HB3 0.51 0.05 -0.08 -0.04 1.64 2.08 1dlkD1 LEU 105 HG 0.27 -0.08 -0.22 -0.04 1.64 1.57 1dlkD1 LEU 105 HD13 -0.72 -0.01 -0.07 -0.04 0.93 0.09 1dlkD1 LEU 105 HD23 0.08 0.01 -0.09 -0.04 0.89 0.85 1dlkD1 LEU 106 H 0.32 0.70 0.35 -0.55 8.37 9.20 1dlkD1 LEU 106 HA 0.19 0.25 1.08 -0.75 4.35 5.11 1dlkD1 LEU 106 HB2 0.08 -0.08 -0.01 -0.04 1.64 1.60 1dlkD1 LEU 106 HB3 0.05 0.04 -0.09 -0.04 1.64 1.60 1dlkD1 LEU 106 HG 0.14 0.02 -0.27 -0.04 1.64 1.49 1dlkD1 LEU 106 HD13 0.06 -0.00 -0.24 -0.04 0.93 0.70 1dlkD1 LEU 106 HD23 0.11 0.01 -0.28 -0.04 0.89 0.69 1dlkD1 LYS 107 H -0.05 0.59 0.29 -0.55 8.42 8.69 1dlkD1 LYS 107 HA -1.21 0.27 1.04 -0.75 4.32 3.67 1dlkD1 LYS 107 HB2 -1.26 -0.00 0.04 -0.04 1.87 0.61 1dlkD1 LYS 107 HB3 -0.27 -0.12 0.15 -0.04 1.79 1.52 1dlkD1 LYS 107 HG2 -0.50 0.16 -0.14 -0.04 1.46 0.94 1dlkD1 LYS 107 HG3 -1.28 0.00 0.06 -0.04 1.46 0.21 1dlkD1 LYS 107 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.47 1dlkD1 LYS 107 HD3 -0.14 -0.07 -0.08 -0.04 1.68 1.35 1dlkD1 LYS 107 HE2 0.06 0.13 -0.01 -0.04 2.99 3.14 1dlkD1 LYS 107 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1dlkD1 LEU 108 H -0.39 0.74 0.25 -0.55 8.37 8.42 1dlkD1 LEU 108 HA -0.11 0.05 0.68 -0.75 4.35 4.22 1dlkD1 LEU 108 HB2 -0.11 0.00 -0.08 -0.04 1.64 1.41 1dlkD1 LEU 108 HB3 -0.06 0.07 0.03 -0.04 1.64 1.65 1dlkD1 LEU 108 HG -0.10 0.04 -0.34 -0.04 1.64 1.20 1dlkD1 LEU 108 HD13 0.02 0.01 -0.12 -0.04 0.93 0.81 1dlkD1 LEU 108 HD23 -0.01 -0.02 -0.31 -0.04 0.89 0.51 1dlkD1 SER 109 H -0.06 0.51 0.15 -0.55 8.46 8.51 1dlkD1 SER 109 HA -0.08 0.13 0.46 -0.75 4.49 4.25 1dlkD1 SER 109 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 1dlkD1 SER 109 HB3 -0.05 0.01 -0.01 -0.04 3.93 3.84 1dlkD1 THR 110 H -0.04 0.13 0.02 -0.55 8.28 7.84 1dlkD1 THR 110 HA -0.04 0.21 0.95 -0.75 4.39 4.76 1dlkD1 THR 110 HB -0.01 0.10 -0.02 -0.04 4.32 4.35 1dlkD1 THR 110 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 1dlkD1 ALA 111 H -0.04 0.09 0.07 -0.55 8.40 7.97 1dlkD1 ALA 111 HA -0.05 0.15 0.53 -0.75 4.34 4.22 1dlkD1 ALA 111 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1dlkD1 ALA 112 H 0.00 0.39 0.30 -0.55 8.40 8.55 1dlkD1 ALA 112 HA 0.06 0.02 0.47 -0.75 4.34 4.14 1dlkD1 ALA 112 HB3 0.18 -0.01 -0.02 -0.04 1.41 1.52 1dlkD1 SER 113 H 0.09 0.15 0.07 -0.55 8.46 8.22 1dlkD1 SER 113 HA 0.01 0.15 0.73 -0.75 4.49 4.63 1dlkD1 SER 113 HB2 0.07 -0.04 0.07 -0.04 3.95 4.02 1dlkD1 SER 113 HB3 0.06 0.06 -0.02 -0.04 3.93 3.99 1dlkD1 PHE 114 H 0.12 0.08 0.10 -0.55 8.34 8.08 1dlkD1 PHE 114 HA 0.05 0.26 0.46 -0.75 4.62 4.64 1dlkD1 PHE 114 HB2 0.05 -0.07 0.15 -0.04 3.15 3.24 1dlkD1 PHE 114 HB3 0.06 0.06 0.13 -0.04 3.06 3.27 1dlkD1 PHE 114 HD2 0.07 0.00 -0.28 -0.04 7.28 7.04 1dlkD1 PHE 114 HE2 0.09 0.02 -0.20 -0.04 7.38 7.25 1dlkD1 PHE 114 HZ 0.11 -0.03 -0.52 -0.04 7.32 6.84 1dlkD1 SER 115 H 0.07 0.69 0.38 -0.55 8.46 9.06 1dlkD1 SER 115 HA 0.07 0.11 0.50 -0.75 4.49 4.42 1dlkD1 SER 115 HB2 0.04 -0.10 0.18 -0.04 3.95 4.02 1dlkD1 SER 115 HB3 0.07 0.19 -0.17 -0.04 3.93 3.98 1dlkD1 GLN 116 H 0.01 0.15 0.15 -0.55 8.47 8.24 1dlkD1 GLN 116 HA -0.02 0.09 0.30 -0.75 4.36 3.97 1dlkD1 GLN 116 HB2 -0.02 -0.05 0.06 -0.04 2.15 2.09 1dlkD1 GLN 116 HB3 -0.05 0.08 -0.15 -0.04 2.02 1.86 1dlkD1 GLN 116 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 1dlkD1 GLN 116 HG3 -0.01 -0.03 0.07 -0.04 2.39 2.38 1dlkD1 GLN 116 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1dlkD1 GLN 116 HE22 -0.02 -0.00 0.00 -0.04 7.69 7.63 1dlkD1 THR 117 H -0.01 0.02 -0.14 -0.55 8.28 7.60 1dlkD1 THR 117 HA -0.09 0.38 1.01 -0.75 4.39 4.94 1dlkD1 THR 117 HB -0.02 -0.00 0.15 -0.04 4.32 4.41 1dlkD1 THR 117 HG23 -0.05 -0.01 -0.04 -0.04 1.22 1.08 1dlkD1 VAL 118 H -0.02 0.11 -0.32 -0.55 8.24 7.45 1dlkD1 VAL 118 HA -0.03 0.45 0.97 -0.75 4.13 4.77 1dlkD1 VAL 118 HB 0.10 -0.02 0.09 -0.04 2.12 2.24 1dlkD1 VAL 118 HG13 0.17 -0.01 -0.22 -0.04 0.97 0.87 1dlkD1 VAL 118 HG23 0.06 -0.03 -0.26 -0.04 0.95 0.68 1dlkD1 SER 119 H -0.15 0.60 -0.09 -0.55 8.46 8.28 1dlkD1 SER 119 HA -2.01 0.00 0.35 -0.75 4.49 2.08 1dlkD1 SER 119 HB2 -0.32 -0.09 0.12 -0.04 3.95 3.61 1dlkD1 SER 119 HB3 -0.26 0.21 -0.14 -0.04 3.93 3.70 1dlkD1 ALA 120 H -0.25 0.10 0.04 -0.55 8.40 7.73 1dlkD1 ALA 120 HA 0.15 0.25 0.72 -0.75 4.34 4.71 1dlkD1 ALA 120 HB3 0.21 0.01 -0.19 -0.04 1.41 1.41 1dlkD1 VAL 121 H -0.03 0.54 0.29 -0.55 8.24 8.48 1dlkD1 VAL 121 HA -0.83 0.12 0.75 -0.75 4.13 3.41 1dlkD1 VAL 121 HB -1.77 -0.06 0.04 -0.04 2.12 0.30 1dlkD1 VAL 121 HG13 -0.23 0.05 -0.13 -0.04 0.97 0.62 1dlkD1 VAL 121 HG23 -0.83 0.00 -0.07 -0.04 0.95 0.02 1dlkD1 CYS 122 H -0.26 0.41 0.25 -0.55 8.50 8.35 1dlkD1 CYS 122 HA -0.05 0.14 0.75 -0.75 4.58 4.67 1dlkD1 CYS 122 HB2 -0.05 -0.01 0.04 -0.04 2.97 2.91 1dlkD1 CYS 122 HB3 -0.02 0.07 0.01 -0.04 2.97 2.99 1dlkD1 LEU 123 H -0.03 0.14 0.18 -0.55 8.37 8.11 1dlkD1 LEU 123 HA -0.03 0.14 0.87 -0.75 4.35 4.57 1dlkD1 LEU 123 HB2 -0.03 -0.05 0.15 -0.04 1.64 1.68 1dlkD1 LEU 123 HB3 -0.02 0.09 0.03 -0.04 1.64 1.70 1dlkD1 LEU 123 HG -0.03 0.03 -0.04 -0.04 1.64 1.56 1dlkD1 LEU 123 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1dlkD1 LEU 123 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1dlkD1 PRO 124 HA 0.08 0.06 0.43 -0.51 4.44 4.50 1dlkD1 PRO 124 HB2 0.19 0.08 0.02 -0.04 2.28 2.53 1dlkD1 PRO 124 HB3 0.24 0.01 -0.05 -0.04 2.02 2.18 1dlkD1 PRO 124 HG2 0.06 -0.05 -0.23 -0.04 2.03 1.77 1dlkD1 PRO 124 HG3 0.03 0.13 -0.03 -0.04 2.03 2.12 1dlkD1 PRO 124 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 1dlkD1 PRO 124 HD3 -0.01 0.36 0.25 -0.04 3.65 4.20 1dlkD1 SER 125 H 0.05 0.09 0.16 -0.55 8.46 8.21 1dlkD1 SER 125 HA 0.01 0.20 0.77 -0.75 4.49 4.72 1dlkD1 SER 125 HB2 -0.00 0.06 0.11 -0.04 3.95 4.08 1dlkD1 SER 125 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 1dlkD1 ALA 126 H 0.02 0.16 0.11 -0.55 8.40 8.14 1dlkD1 ALA 126 HA 0.04 0.15 0.45 -0.75 4.34 4.22 1dlkD1 ALA 126 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1dlkD1 SER 127 H 0.01 -0.02 -0.34 -0.55 8.46 7.56 1dlkD1 SER 127 HA 0.01 0.23 0.73 -0.75 4.49 4.71 1dlkD1 SER 127 HB2 -0.02 0.01 0.10 -0.04 3.95 4.01 1dlkD1 SER 127 HB3 -0.00 0.00 0.01 -0.04 3.93 3.90 1dlkD1 ASP 128 H 0.02 0.45 -0.24 -0.55 8.40 8.07 1dlkD1 ASP 128 HA -0.12 -0.00 0.32 -0.75 4.63 4.07 1dlkD1 ASP 128 HB2 0.12 0.10 0.08 -0.04 2.71 2.97 1dlkD1 ASP 128 HB3 -0.32 0.06 -0.05 -0.04 2.70 2.35 1dlkD1 ASP 129 H -0.30 0.14 0.21 -0.55 8.40 7.91 1dlkD1 ASP 129 HA -0.04 0.22 0.91 -0.75 4.63 4.97 1dlkD1 ASP 129 HB2 -0.07 0.07 0.02 -0.04 2.71 2.69 1dlkD1 ASP 129 HB3 -0.13 -0.05 0.06 -0.04 2.70 2.54 1dlkD1 PHE 130 H 0.12 0.28 0.07 -0.55 8.34 8.26 1dlkD1 PHE 130 HA -0.01 0.14 0.80 -0.75 4.62 4.79 1dlkD1 PHE 130 HB2 -0.01 -0.02 0.07 -0.04 3.15 3.14 1dlkD1 PHE 130 HB3 -0.01 0.04 -0.01 -0.04 3.06 3.04 1dlkD1 PHE 130 HD2 -0.01 0.00 -0.16 -0.04 7.28 7.07 1dlkD1 PHE 130 HE2 -0.02 0.03 -0.20 -0.04 7.38 7.15 1dlkD1 PHE 130 HZ -0.02 -0.01 -0.16 -0.04 7.32 7.09 1dlkD1 ALA 131 H 0.04 0.15 0.04 -0.55 8.40 8.08 1dlkD1 ALA 131 HA 0.04 0.05 0.54 -0.75 4.34 4.22 1dlkD1 ALA 131 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1dlkD1 ALA 132 H 0.03 0.07 0.15 -0.55 8.40 8.10 1dlkD1 ALA 132 HA 0.03 0.09 0.07 -0.75 4.34 3.77 1dlkD1 ALA 132 HB3 0.03 -0.02 0.04 -0.04 1.41 1.42 1dlkD1 GLY 133 H 0.02 0.67 0.23 -0.55 8.43 8.81 1dlkD1 GLY 133 HA2 0.02 0.03 0.37 -0.51 4.01 3.91 1dlkD1 GLY 133 HA3 0.02 0.10 0.67 -0.51 4.01 4.29 1dlkD1 THR 134 H 0.03 0.47 -0.30 -0.55 8.28 7.93 1dlkD1 THR 134 HA 0.03 -0.01 0.45 -0.75 4.39 4.10 1dlkD1 THR 134 HB 0.06 -0.06 0.02 -0.04 4.32 4.29 1dlkD1 THR 134 HG23 0.08 0.01 -0.10 -0.04 1.22 1.17 1dlkD1 THR 135 H 0.04 0.10 0.20 -0.55 8.28 8.07 1dlkD1 THR 135 HA 0.03 0.13 0.49 -0.75 4.39 4.29 1dlkD1 THR 135 HB 0.06 -0.06 0.18 -0.04 4.32 4.47 1dlkD1 THR 135 HG23 0.06 0.00 -0.09 -0.04 1.22 1.15 1dlkD1 CYS 136 H 0.01 0.77 0.39 -0.55 8.50 9.13 1dlkD1 CYS 136 HA 0.19 0.11 0.92 -0.75 4.58 5.04 1dlkD1 CYS 136 HB2 -0.07 -0.00 -0.02 -0.04 2.97 2.83 1dlkD1 CYS 136 HB3 0.00 0.25 0.08 -0.04 2.97 3.26 1dlkD1 VAL 137 H 0.02 0.65 0.36 -0.55 8.24 8.72 1dlkD1 VAL 137 HA -0.10 0.31 1.12 -0.75 4.13 4.70 1dlkD1 VAL 137 HB -0.43 -0.06 0.04 -0.04 2.12 1.63 1dlkD1 VAL 137 HG13 -0.71 -0.00 -0.20 -0.04 0.97 0.01 1dlkD1 VAL 137 HG23 0.13 -0.01 -0.23 -0.04 0.95 0.79 1dlkD1 THR 138 H -0.20 0.57 0.32 -0.55 8.28 8.42 1dlkD1 THR 138 HA -0.24 0.32 0.87 -0.75 4.39 4.59 1dlkD1 THR 138 HB -0.12 -0.09 -0.09 -0.04 4.32 3.97 1dlkD1 THR 138 HG23 -0.03 -0.01 -0.14 -0.04 1.22 1.00 1dlkD1 THR 139 H -0.26 0.37 0.25 -0.55 8.28 8.09 1dlkD1 THR 139 HA -0.35 0.26 0.94 -0.75 4.39 4.48 1dlkD1 THR 139 HB -0.54 0.06 0.10 -0.04 4.32 3.90 1dlkD1 THR 139 HG23 -1.42 -0.03 -0.14 -0.04 1.22 -0.42 1dlkD1 GLY 140 H -0.39 0.57 0.30 -0.55 8.43 8.36 1dlkD1 GLY 140 HA2 -0.30 0.05 0.45 -0.51 4.01 3.70 1dlkD1 GLY 140 HA3 -0.09 0.09 0.48 -0.51 4.01 3.98 1dlkD1 TRP 141 H 0.24 0.19 0.05 -0.55 7.97 7.90 1dlkD1 TRP 141 HA -0.17 0.22 0.77 -0.75 4.62 4.68 1dlkD1 TRP 141 HB2 -0.93 -0.02 0.03 -0.04 3.23 2.28 1dlkD1 TRP 141 HB3 -0.45 0.12 0.11 -0.04 3.23 2.97 1dlkD1 TRP 141 HD1 -0.24 0.14 -0.52 -0.04 7.22 6.56 1dlkD1 TRP 141 HE1 -0.26 0.27 -0.02 -0.04 10.20 10.16 1dlkD1 TRP 141 HE3 -0.12 0.01 -0.01 -0.04 7.59 7.43 1dlkD1 TRP 141 HZ2 -0.06 0.01 -0.36 -0.04 7.44 6.99 1dlkD1 TRP 141 HZ3 -0.00 0.13 -0.35 -0.04 7.13 6.87 1dlkD1 TRP 141 HH2 -0.02 0.07 -0.17 -0.04 7.19 7.03 1dlkD1 GLY 142 H 0.05 -0.00 -0.51 -0.55 8.43 7.42 1dlkD1 GLY 142 HA2 0.14 0.05 0.24 -0.51 4.01 3.93 1dlkD1 GLY 142 HA3 0.08 -0.08 -0.15 -0.51 4.01 3.35 1dlkD1 LEU 143 H 0.09 0.49 0.06 -0.55 8.37 8.46 1dlkD1 LEU 143 HA 0.05 0.02 0.13 -0.75 4.35 3.79 1dlkD1 LEU 143 HB2 0.09 -0.14 -0.16 -0.04 1.64 1.38 1dlkD1 LEU 143 HB3 0.06 0.01 -0.16 -0.04 1.64 1.51 1dlkD1 LEU 143 HG 0.09 0.12 -0.01 -0.04 1.64 1.80 1dlkD1 LEU 143 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1dlkD1 LEU 143 HD23 0.06 0.01 -0.35 -0.04 0.89 0.57 1dlkD1 THR 144 H 0.03 0.07 0.14 -0.55 8.28 7.97 1dlkD1 THR 144 HA 0.02 0.54 0.49 -0.75 4.39 4.68 1dlkD1 THR 144 HB 0.01 -0.11 0.22 -0.04 4.32 4.40 1dlkD1 THR 144 HG23 -0.00 0.06 0.01 -0.04 1.22 1.25 1dlkD1 ARG 145 H 0.04 0.22 -0.12 -0.55 8.46 8.05 1dlkD1 ARG 145 HA 0.07 0.19 0.63 -0.75 4.34 4.47 1dlkD1 ARG 145 HB2 -0.00 -0.04 -0.05 -0.04 1.90 1.76 1dlkD1 ARG 145 HB3 -0.04 -0.17 -0.09 -0.04 1.80 1.47 1dlkD1 ARG 145 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.60 1dlkD1 ARG 145 HG3 0.03 0.15 0.14 -0.04 1.67 1.95 1dlkD1 ARG 145 HD2 0.01 -0.01 -0.25 -0.04 3.22 2.94 1dlkD1 ARG 145 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.06 1dlkD1 TYR 146 H 0.27 0.24 0.04 -0.55 8.29 8.29 1dlkD1 TYR 146 HA 0.04 0.11 0.18 -0.75 4.56 4.14 1dlkD1 TYR 146 HB2 0.04 0.11 0.09 -0.04 3.06 3.26 1dlkD1 TYR 146 HB3 0.04 0.06 -0.12 -0.04 2.98 2.92 1dlkD1 TYR 146 HD2 0.03 0.06 -0.01 -0.04 7.15 7.20 1dlkD1 TYR 146 HE2 0.03 -0.01 -0.03 -0.04 6.85 6.80 1dlkD1 THR 147 H -0.42 -0.01 -0.28 -0.55 8.28 7.02 1dlkD1 THR 147 HA -0.28 0.18 0.64 -0.75 4.39 4.17 1dlkD1 THR 147 HB -0.21 0.01 0.05 -0.04 4.32 4.13 1dlkD1 THR 147 HG23 -0.83 -0.01 -0.02 -0.04 1.22 0.31 1dlkD1 ASN 148 H -0.05 0.32 -0.33 -0.55 8.53 7.93 1dlkD1 ASN 148 HA -0.03 -0.03 0.32 -0.75 4.76 4.27 1dlkD1 ASN 148 HB2 0.01 0.10 0.05 -0.04 2.88 3.01 1dlkD1 ASN 148 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 1dlkD1 ASN 148 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 1dlkD1 ASN 148 HD22 0.01 0.01 0.04 -0.04 7.74 7.76 1dlkD1 ALA 149 H 0.01 0.02 0.19 -0.55 8.40 8.06 1dlkD1 ALA 149 HA 0.03 0.17 0.55 -0.75 4.34 4.34 1dlkD1 ALA 149 HB3 0.02 -0.02 0.07 -0.04 1.41 1.45 1dlkD1 ASN 150 H 0.02 -0.01 0.06 -0.55 8.53 8.06 1dlkD1 ASN 150 HA 0.05 0.22 0.97 -0.75 4.76 5.25 1dlkD1 ASN 150 HB2 0.01 -0.07 -0.03 -0.04 2.88 2.75 1dlkD1 ASN 150 HB3 0.00 0.12 0.02 -0.04 2.79 2.90 1dlkD1 ASN 150 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1dlkD1 ASN 150 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1dlkD1 THR 151 H -0.03 0.11 0.11 -0.55 8.28 7.93 1dlkD1 THR 151 HA 0.02 0.06 0.33 -0.75 4.39 4.05 1dlkD1 THR 151 HB -0.01 0.51 0.10 -0.04 4.32 4.88 1dlkD1 THR 151 HG23 0.08 -0.04 -0.00 -0.04 1.22 1.21 1dlkD1 PRO 152 HA -0.00 -0.03 0.33 -0.51 4.44 4.23 1dlkD1 PRO 152 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.25 1dlkD1 PRO 152 HB3 0.00 -0.04 0.07 -0.04 2.02 2.02 1dlkD1 PRO 152 HG2 0.07 -0.02 -0.05 -0.04 2.03 1.99 1dlkD1 PRO 152 HG3 -0.00 0.17 -0.04 -0.04 2.03 2.11 1dlkD1 PRO 152 HD2 0.04 0.31 -0.22 -0.04 3.68 3.77 1dlkD1 PRO 152 HD3 0.02 -0.05 0.03 -0.04 3.65 3.60 1dlkD1 ASP 153 H -0.02 0.06 0.16 -0.55 8.40 8.05 1dlkD1 ASP 153 HA -0.06 0.17 0.56 -0.75 4.63 4.54 1dlkD1 ASP 153 HB2 -0.04 0.00 0.12 -0.04 2.71 2.75 1dlkD1 ASP 153 HB3 -0.07 -0.22 -0.07 -0.04 2.70 2.29 1dlkD1 ARG 154 H -0.05 0.04 -0.02 -0.55 8.46 7.88 1dlkD1 ARG 154 HA -0.31 0.31 1.08 -0.75 4.34 4.66 1dlkD1 ARG 154 HB2 -0.16 -0.01 0.01 -0.04 1.90 1.70 1dlkD1 ARG 154 HB3 -0.68 0.07 -0.04 -0.04 1.80 1.12 1dlkD1 ARG 154 HG2 -0.43 -0.05 -0.09 -0.04 1.67 1.06 1dlkD1 ARG 154 HG3 -0.14 -0.10 -0.03 -0.04 1.67 1.35 1dlkD1 ARG 154 HD2 -0.03 0.07 -0.03 -0.04 3.22 3.19 1dlkD1 ARG 154 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.09 1dlkD1 LEU 155 H -0.44 0.29 0.18 -0.55 8.37 7.86 1dlkD1 LEU 155 HA -1.26 0.05 0.21 -0.75 4.35 2.60 1dlkD1 LEU 155 HB2 -0.61 0.11 0.14 -0.04 1.64 1.25 1dlkD1 LEU 155 HB3 -0.00 -0.11 0.15 -0.04 1.64 1.64 1dlkD1 LEU 155 HG -0.42 0.12 -0.13 -0.04 1.64 1.17 1dlkD1 LEU 155 HD13 -1.59 0.00 -0.05 -0.04 0.93 -0.75 1dlkD1 LEU 155 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.67 1dlkD1 GLN 156 H -0.46 0.45 0.29 -0.55 8.47 8.20 1dlkD1 GLN 156 HA -0.10 0.17 0.97 -0.75 4.36 4.64 1dlkD1 GLN 156 HB2 -0.15 0.11 0.09 -0.04 2.15 2.15 1dlkD1 GLN 156 HB3 -0.09 -0.08 0.07 -0.04 2.02 1.88 1dlkD1 GLN 156 HG2 -0.15 0.12 0.04 -0.04 2.40 2.37 1dlkD1 GLN 156 HG3 -0.07 0.09 -0.01 -0.04 2.39 2.36 1dlkD1 GLN 156 HE21 -0.03 -0.17 -0.13 -0.04 6.97 6.60 1dlkD1 GLN 156 HE22 -0.09 0.49 -0.21 -0.04 7.69 7.84 1dlkD1 GLN 157 H -0.07 0.50 0.40 -0.55 8.47 8.76 1dlkD1 GLN 157 HA -0.25 0.25 0.91 -0.75 4.36 4.52 1dlkD1 GLN 157 HB2 -0.15 -0.01 0.06 -0.04 2.15 2.01 1dlkD1 GLN 157 HB3 -0.01 -0.03 -0.16 -0.04 2.02 1.77 1dlkD1 GLN 157 HG2 0.04 0.18 -0.17 -0.04 2.40 2.41 1dlkD1 GLN 157 HG3 0.04 -0.04 -0.26 -0.04 2.39 2.09 1dlkD1 GLN 157 HE21 0.09 -0.04 -0.08 -0.04 6.97 6.90 1dlkD1 GLN 157 HE22 0.07 -0.01 -0.14 -0.04 7.69 7.57 1dlkD1 ALA 158 H -0.16 0.56 0.36 -0.55 8.40 8.60 1dlkD1 ALA 158 HA -0.03 0.14 0.55 -0.75 4.34 4.24 1dlkD1 ALA 158 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.25 1dlkD1 SER 159 H 0.00 0.19 0.15 -0.55 8.46 8.26 1dlkD1 SER 159 HA 0.01 0.23 0.79 -0.75 4.49 4.76 1dlkD1 SER 159 HB2 0.03 -0.00 0.02 -0.04 3.95 3.96 1dlkD1 SER 159 HB3 0.05 0.00 -0.01 -0.04 3.93 3.93 1dlkD1 LEU 160 H -0.00 0.66 0.32 -0.55 8.37 8.81 1dlkD1 LEU 160 HA -0.00 0.14 0.58 -0.75 4.35 4.31 1dlkD1 LEU 160 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 1dlkD1 LEU 160 HB3 -0.02 0.15 -0.44 -0.04 1.64 1.29 1dlkD1 LEU 160 HG -0.09 -0.01 -0.40 -0.04 1.64 1.11 1dlkD1 LEU 160 HD13 -0.01 -0.01 -0.36 -0.04 0.93 0.51 1dlkD1 LEU 160 HD23 -0.10 0.05 -0.31 -0.04 0.89 0.48 1dlkD1 PRO 161 HA 0.00 0.37 0.68 -0.51 4.44 4.98 1dlkD1 PRO 161 HB2 0.01 0.06 -0.09 -0.04 2.28 2.22 1dlkD1 PRO 161 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1dlkD1 PRO 161 HG2 -0.00 0.09 0.07 -0.04 2.03 2.14 1dlkD1 PRO 161 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1dlkD1 PRO 161 HD2 -0.01 -0.02 0.23 -0.04 3.68 3.84 1dlkD1 PRO 161 HD3 0.00 0.19 0.19 -0.04 3.65 4.00 1dlkD1 LEU 162 H -0.01 0.56 0.20 -0.55 8.37 8.58 1dlkD1 LEU 162 HA -0.05 0.14 0.62 -0.75 4.35 4.30 1dlkD1 LEU 162 HB2 0.02 -0.11 0.01 -0.04 1.64 1.51 1dlkD1 LEU 162 HB3 -0.00 0.08 -0.00 -0.04 1.64 1.68 1dlkD1 LEU 162 HG -0.01 0.13 -0.02 -0.04 1.64 1.70 1dlkD1 LEU 162 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 1dlkD1 LEU 162 HD23 -0.13 -0.01 -0.15 -0.04 0.89 0.56 1dlkD1 LEU 163 H -0.00 0.63 0.24 -0.55 8.37 8.69 1dlkD1 LEU 163 HA 0.03 0.19 1.01 -0.75 4.35 4.82 1dlkD1 LEU 163 HB2 0.05 -0.03 -0.11 -0.04 1.64 1.50 1dlkD1 LEU 163 HB3 0.06 -0.09 0.09 -0.04 1.64 1.66 1dlkD1 LEU 163 HG 0.00 -0.07 -0.27 -0.04 1.64 1.26 1dlkD1 LEU 163 HD13 0.05 0.00 -0.19 -0.04 0.93 0.75 1dlkD1 LEU 163 HD23 -0.01 0.05 -0.28 -0.04 0.89 0.61 1dlkD1 SER 164 H 0.05 0.10 0.15 -0.55 8.46 8.21 1dlkD1 SER 164 HA 0.04 0.21 0.76 -0.75 4.49 4.75 1dlkD1 SER 164 HB2 0.04 -0.01 0.12 -0.04 3.95 4.06 1dlkD1 SER 164 HB3 0.04 0.10 0.15 -0.04 3.93 4.17 1dlkD1 ASN 165 H 0.05 0.22 0.18 -0.55 8.53 8.43 1dlkD1 ASN 165 HA 0.07 0.08 0.34 -0.75 4.76 4.49 1dlkD1 ASN 165 HB2 0.05 -0.03 0.17 -0.04 2.88 3.03 1dlkD1 ASN 165 HB3 0.07 0.07 0.01 -0.04 2.79 2.90 1dlkD1 ASN 165 HD21 0.05 0.45 0.10 -0.04 7.03 7.60 1dlkD1 ASN 165 HD22 0.06 -0.10 -0.13 -0.04 7.74 7.53 1dlkD1 THR 166 H 0.05 0.07 -0.15 -0.55 8.28 7.70 1dlkD1 THR 166 HA 0.06 0.11 0.27 -0.75 4.39 4.07 1dlkD1 THR 166 HB 0.04 -0.08 0.05 -0.04 4.32 4.28 1dlkD1 THR 166 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 1dlkD1 ASN 167 H 0.06 0.04 -0.18 -0.55 8.53 7.90 1dlkD1 ASN 167 HA 0.06 0.10 0.62 -0.75 4.76 4.79 1dlkD1 ASN 167 HB2 0.06 -0.06 0.12 -0.04 2.88 2.97 1dlkD1 ASN 167 HB3 0.09 0.03 0.10 -0.04 2.79 2.96 1dlkD1 ASN 167 HD21 0.10 0.08 -0.01 -0.04 7.03 7.16 1dlkD1 ASN 167 HD22 0.07 -0.10 0.03 -0.04 7.74 7.70 1dlkD1 CYS 168 H 0.11 0.49 -0.16 -0.55 8.50 8.39 1dlkD1 CYS 168 HA 0.25 0.05 0.45 -0.75 4.58 4.58 1dlkD1 CYS 168 HB2 0.10 -0.01 -0.01 -0.04 2.97 3.01 1dlkD1 CYS 168 HB3 0.14 0.08 0.07 -0.04 2.97 3.22 1dlkD1 LYS 169 H 0.13 0.55 -0.21 -0.55 8.42 8.34 1dlkD1 LYS 169 HA 0.21 0.00 0.26 -0.75 4.32 4.04 1dlkD1 LYS 169 HB2 0.08 0.16 0.11 -0.04 1.87 2.18 1dlkD1 LYS 169 HB3 0.09 -0.09 0.03 -0.04 1.79 1.78 1dlkD1 LYS 169 HG2 0.13 0.32 0.04 -0.04 1.46 1.91 1dlkD1 LYS 169 HG3 0.12 0.02 0.01 -0.04 1.46 1.57 1dlkD1 LYS 169 HD2 0.07 -0.08 -0.11 -0.04 1.69 1.53 1dlkD1 LYS 169 HD3 0.07 -0.05 -0.06 -0.04 1.68 1.59 1dlkD1 LYS 169 HE2 0.08 -0.04 -0.09 -0.04 2.99 2.91 1dlkD1 LYS 169 HE3 0.06 -0.09 -0.06 -0.04 2.99 2.86 1dlkD1 LYS 170 H 0.09 0.37 -0.54 -0.55 8.42 7.78 1dlkD1 LYS 170 HA -0.04 0.01 0.43 -0.75 4.32 3.97 1dlkD1 LYS 170 HB2 -0.20 0.16 0.10 -0.04 1.87 1.89 1dlkD1 LYS 170 HB3 -0.24 -0.04 0.05 -0.04 1.79 1.52 1dlkD1 LYS 170 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 1dlkD1 LYS 170 HG3 -0.01 0.06 0.12 -0.04 1.46 1.60 1dlkD1 LYS 170 HD2 -0.01 -0.00 0.14 -0.04 1.69 1.78 1dlkD1 LYS 170 HD3 -0.11 -0.00 0.05 -0.04 1.68 1.58 1dlkD1 LYS 170 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1dlkD1 LYS 170 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.93 1dlkD1 TYR 171 H 0.25 0.42 -0.08 -0.55 8.29 8.33 1dlkD1 TYR 171 HA -0.20 0.18 0.98 -0.75 4.56 4.76 1dlkD1 TYR 171 HB2 -0.42 0.04 0.04 -0.04 3.06 2.69 1dlkD1 TYR 171 HB3 -0.67 -0.06 0.05 -0.04 2.98 2.25 1dlkD1 TYR 171 HD2 -0.14 0.05 0.12 -0.04 7.15 7.14 1dlkD1 TYR 171 HE2 -0.05 0.05 0.04 -0.04 6.85 6.85 1dlkD1 TRP 172 H 0.30 0.35 0.03 -0.55 7.97 8.10 1dlkD1 TRP 172 HA 0.16 0.21 0.89 -0.75 4.62 5.13 1dlkD1 TRP 172 HB2 0.13 0.04 -0.11 -0.04 3.23 3.25 1dlkD1 TRP 172 HB3 0.30 -0.08 -0.03 -0.04 3.23 3.37 1dlkD1 TRP 172 HD1 -0.11 -0.02 -0.12 -0.04 7.22 6.93 1dlkD1 TRP 172 HE1 -0.24 0.42 -0.03 -0.04 10.20 10.31 1dlkD1 TRP 172 HE3 0.26 -0.01 0.04 -0.04 7.59 7.84 1dlkD1 TRP 172 HZ2 -0.00 -0.14 0.00 -0.04 7.44 7.26 1dlkD1 TRP 172 HZ3 0.19 -0.01 -0.03 -0.04 7.13 7.23 1dlkD1 TRP 172 HH2 0.16 -0.11 -0.12 -0.04 7.19 7.08 1dlkD1 GLY 173 H 0.18 0.57 -0.01 -0.55 8.43 8.63 1dlkD1 GLY 173 HA2 0.11 0.15 0.37 -0.51 4.01 4.13 1dlkD1 GLY 173 HA3 0.14 -0.03 0.36 -0.51 4.01 3.97 1dlkD1 THR 174 H 0.10 0.14 0.19 -0.55 8.28 8.17 1dlkD1 THR 174 HA 0.09 0.13 0.41 -0.75 4.39 4.27 1dlkD1 THR 174 HB 0.04 0.01 0.12 -0.04 4.32 4.45 1dlkD1 THR 174 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1dlkD1 LYS 175 H 0.18 0.29 -0.28 -0.55 8.42 8.05 1dlkD1 LYS 175 HA 0.02 0.03 0.43 -0.75 4.32 4.04 1dlkD1 LYS 175 HB2 0.34 0.17 0.02 -0.04 1.87 2.36 1dlkD1 LYS 175 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.71 1dlkD1 LYS 175 HG2 -0.11 -0.00 0.03 -0.04 1.46 1.34 1dlkD1 LYS 175 HG3 0.08 -0.09 0.03 -0.04 1.46 1.44 1dlkD1 LYS 175 HD2 0.41 0.13 0.04 -0.04 1.69 2.23 1dlkD1 LYS 175 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 1dlkD1 LYS 175 HE2 0.18 -0.02 -0.00 -0.04 2.99 3.11 1dlkD1 LYS 175 HE3 -0.05 0.00 0.00 -0.04 2.99 2.90 1dlkD1 ILE 176 H 0.21 0.34 -0.43 -0.55 8.25 7.83 1dlkD1 ILE 176 HA 0.21 0.04 0.52 -0.75 4.18 4.20 1dlkD1 ILE 176 HB 0.15 0.06 0.01 -0.04 1.89 2.07 1dlkD1 ILE 176 HG12 0.33 0.06 -0.25 -0.04 1.49 1.58 1dlkD1 ILE 176 HG13 0.24 -0.09 -0.29 -0.04 1.21 1.03 1dlkD1 ILE 176 HG23 0.09 -0.03 -0.23 -0.04 0.93 0.73 1dlkD1 ILE 176 HD13 0.05 0.01 -0.24 -0.04 0.88 0.67 1dlkD1 LYS 177 H 0.13 0.13 0.12 -0.55 8.42 8.24 1dlkD1 LYS 177 HA 0.06 0.27 0.82 -0.75 4.32 4.71 1dlkD1 LYS 177 HB2 0.07 -0.11 -0.07 -0.04 1.87 1.72 1dlkD1 LYS 177 HB3 0.04 -0.13 0.09 -0.04 1.79 1.75 1dlkD1 LYS 177 HG2 0.06 0.24 -0.07 -0.04 1.46 1.65 1dlkD1 LYS 177 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.31 1dlkD1 LYS 177 HD2 0.03 -0.09 -0.06 -0.04 1.69 1.53 1dlkD1 LYS 177 HD3 0.05 0.17 -0.55 -0.04 1.68 1.31 1dlkD1 LYS 177 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1dlkD1 LYS 177 HE3 -0.01 -0.10 -0.03 -0.04 2.99 2.81 1dlkD1 ASP 178 H 0.04 0.16 0.17 -0.55 8.40 8.22 1dlkD1 ASP 178 HA 0.04 0.11 0.26 -0.75 4.63 4.29 1dlkD1 ASP 178 HB2 0.03 -0.03 0.17 -0.04 2.71 2.85 1dlkD1 ASP 178 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 1dlkD1 ALA 179 H 0.04 0.03 -0.16 -0.55 8.40 7.77 1dlkD1 ALA 179 HA 0.04 0.18 0.67 -0.75 4.34 4.49 1dlkD1 ALA 179 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1dlkD1 MET 180 H 0.06 0.56 -0.38 -0.55 8.47 8.17 1dlkD1 MET 180 HA 0.06 0.19 1.05 -0.75 4.52 5.07 1dlkD1 MET 180 HB2 0.08 0.13 0.01 -0.04 2.15 2.33 1dlkD1 MET 180 HB3 0.02 0.02 -0.12 -0.04 2.03 1.91 1dlkD1 MET 180 HG2 0.17 0.07 -0.14 -0.04 2.63 2.69 1dlkD1 MET 180 HG3 0.12 -0.23 -0.26 -0.04 2.56 2.15 1dlkD1 MET 180 HE3 0.16 0.05 -0.17 -0.04 2.10 2.11 1dlkD1 ILE 181 H 0.04 0.69 0.28 -0.55 8.25 8.72 1dlkD1 ILE 181 HA 0.03 0.10 0.77 -0.75 4.18 4.33 1dlkD1 ILE 181 HB 0.02 0.01 -0.13 -0.04 1.89 1.75 1dlkD1 ILE 181 HG12 -0.03 0.13 -0.07 -0.04 1.49 1.48 1dlkD1 ILE 181 HG13 0.02 -0.01 0.15 -0.04 1.21 1.32 1dlkD1 ILE 181 HG23 0.00 0.01 -0.15 -0.04 0.93 0.74 1dlkD1 ILE 181 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1dlkD1 CYS 182 H 0.02 0.12 0.10 -0.55 8.50 8.19 1dlkD1 CYS 182 HA 0.06 0.32 1.11 -0.75 4.58 5.31 1dlkD1 CYS 182 HB2 0.03 -0.10 -0.03 -0.04 2.97 2.83 1dlkD1 CYS 182 HB3 0.02 0.10 -0.01 -0.04 2.97 3.03 1dlkD1 ALA 183 H 0.12 0.59 0.23 -0.55 8.40 8.79 1dlkD1 ALA 183 HA -0.04 0.22 0.71 -0.75 4.34 4.46 1dlkD1 ALA 183 HB3 -0.26 -0.00 -0.28 -0.04 1.41 0.83 1dlkD1 GLY 184 H -0.03 0.60 0.16 -0.55 8.43 8.61 1dlkD1 GLY 184 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1dlkD1 GLY 184 HA3 -0.00 0.10 0.89 -0.51 4.01 4.49 1dlkD1 ALA 185 H -0.05 0.30 0.04 -0.55 8.40 8.15 1dlkD1 ALA 185 HA -0.08 0.07 -0.17 -0.75 4.34 3.40 1dlkD1 ALA 185 HB3 -0.20 0.04 -0.08 -0.04 1.41 1.13 1dlkD1 SER 186 H -0.01 0.04 -0.12 -0.55 8.46 7.81 1dlkD1 SER 186 HA 0.01 0.17 0.75 -0.75 4.49 4.66 1dlkD1 SER 186 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1dlkD1 SER 186 HB3 -0.00 0.11 -0.24 -0.04 3.93 3.76 1dlkD1 GLY 187 H 0.00 0.54 0.02 -0.55 8.43 8.45 1dlkD1 GLY 187 HA2 0.01 -0.07 0.27 -0.51 4.01 3.71 1dlkD1 GLY 187 HA3 0.01 0.14 0.45 -0.51 4.01 4.10 1dlkD1 VAL 188 H 0.00 0.02 0.01 -0.55 8.24 7.72 1dlkD1 VAL 188 HA 0.01 0.39 0.98 -0.75 4.13 4.75 1dlkD1 VAL 188 HB -0.00 0.02 -0.03 -0.04 2.12 2.07 1dlkD1 VAL 188 HG13 0.00 0.07 -0.10 -0.04 0.97 0.90 1dlkD1 VAL 188 HG23 -0.00 -0.03 -0.27 -0.04 0.95 0.60 1dlkD1 SER 189 H 0.01 0.48 0.17 -0.55 8.46 8.58 1dlkD1 SER 189 HA 0.02 -0.03 0.59 -0.75 4.49 4.32 1dlkD1 SER 189 HB2 0.01 0.08 -0.36 -0.04 3.95 3.64 1dlkD1 SER 189 HB3 0.03 0.04 -0.20 -0.04 3.93 3.75 1dlkD1 SER 190 H 0.03 0.05 0.07 -0.55 8.46 8.07 1dlkD1 SER 190 HA 0.01 0.14 0.50 -0.75 4.49 4.38 1dlkD1 SER 190 HB2 -0.08 -0.05 0.02 -0.04 3.95 3.80 1dlkD1 SER 190 HB3 -0.05 -0.01 -0.09 -0.04 3.93 3.73 1dlkD1 CYS 191 H 0.03 0.22 0.05 -0.55 8.50 8.25 1dlkD1 CYS 191 HA 0.05 0.10 0.42 -0.75 4.58 4.39 1dlkD1 CYS 191 HB2 0.05 0.08 -0.48 -0.04 2.97 2.58 1dlkD1 CYS 191 HB3 0.06 0.25 -0.20 -0.04 2.97 3.04 1dlkD1 MET 192 H 0.09 0.19 0.04 -0.55 8.47 8.25 1dlkD1 MET 192 HA 0.11 -0.03 0.42 -0.75 4.52 4.26 1dlkD1 MET 192 HB2 0.11 0.04 0.09 -0.04 2.15 2.35 1dlkD1 MET 192 HB3 0.12 0.08 0.01 -0.04 2.03 2.20 1dlkD1 MET 192 HG2 0.10 0.06 0.04 -0.04 2.63 2.79 1dlkD1 MET 192 HG3 0.09 -0.03 0.04 -0.04 2.56 2.62 1dlkD1 MET 192 HE3 0.16 0.01 0.03 -0.04 2.10 2.25 1dlkD1 GLY 193 H 0.15 0.11 0.22 -0.55 8.43 8.35 1dlkD1 GLY 193 HA2 0.15 0.28 0.32 -0.51 4.01 4.25 1dlkD1 GLY 193 HA3 0.19 0.17 0.63 -0.51 4.01 4.49 1dlkD1 ASP 194 H 0.10 0.68 -0.12 -0.55 8.40 8.51 1dlkD1 ASP 194 HA 0.12 0.05 0.57 -0.75 4.63 4.62 1dlkD1 ASP 194 HB2 0.04 0.11 0.08 -0.04 2.71 2.90 1dlkD1 ASP 194 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.60 1dlkD1 SER 195 H 0.11 -0.00 -0.13 -0.55 8.46 7.88 1dlkD1 SER 195 HA 0.07 -0.02 0.02 -0.75 4.49 3.80 1dlkD1 SER 195 HB2 0.03 0.02 -0.01 -0.04 3.95 3.94 1dlkD1 SER 195 HB3 -0.02 0.01 -0.11 -0.04 3.93 3.76 1dlkD1 GLY 196 H 0.04 0.70 0.28 -0.55 8.43 8.90 1dlkD1 GLY 196 HA2 0.01 -0.11 0.43 -0.51 4.01 3.83 1dlkD1 GLY 196 HA3 -0.01 0.24 0.80 -0.51 4.01 4.53 1dlkD1 GLY 197 H 0.05 0.41 -0.20 -0.55 8.43 8.15 1dlkD1 GLY 197 HA2 0.08 0.11 0.57 -0.51 4.01 4.26 1dlkD1 GLY 197 HA3 0.05 0.18 0.38 -0.51 4.01 4.11 1dlkD1 PRO 198 HA 0.03 0.20 0.45 -0.51 4.44 4.60 1dlkD1 PRO 198 HB2 0.04 -0.01 -0.10 -0.04 2.28 2.17 1dlkD1 PRO 198 HB3 0.09 0.04 -0.03 -0.04 2.02 2.09 1dlkD1 PRO 198 HG2 -0.06 -0.05 0.10 -0.04 2.03 1.97 1dlkD1 PRO 198 HG3 0.28 0.04 0.03 -0.04 2.03 2.34 1dlkD1 PRO 198 HD2 -0.03 0.24 0.27 -0.04 3.68 4.13 1dlkD1 PRO 198 HD3 0.10 0.22 0.21 -0.04 3.65 4.14 1dlkD1 LEU 199 H -0.04 0.57 0.19 -0.55 8.37 8.55 1dlkD1 LEU 199 HA -0.18 0.28 0.68 -0.75 4.35 4.38 1dlkD1 LEU 199 HB2 -0.51 0.02 -0.03 -0.04 1.64 1.08 1dlkD1 LEU 199 HB3 -0.25 -0.18 0.12 -0.04 1.64 1.29 1dlkD1 LEU 199 HG -0.26 0.01 -0.29 -0.04 1.64 1.06 1dlkD1 LEU 199 HD13 -0.40 0.03 -0.27 -0.04 0.93 0.25 1dlkD1 LEU 199 HD23 -0.60 -0.01 -0.25 -0.04 0.89 -0.01 1dlkD1 VAL 200 H -0.13 0.81 0.24 -0.55 8.24 8.61 1dlkD1 VAL 200 HA -0.04 0.25 1.33 -0.75 4.13 4.91 1dlkD1 VAL 200 HB 0.40 -0.03 -0.07 -0.04 2.12 2.37 1dlkD1 VAL 200 HG13 -0.06 -0.01 -0.25 -0.04 0.97 0.61 1dlkD1 VAL 200 HG23 -0.18 0.01 -0.06 -0.04 0.95 0.68 1dlkD1 CYS 201 H 0.07 0.67 0.39 -0.55 8.50 9.09 1dlkD1 CYS 201 HA 0.26 0.15 0.90 -0.75 4.58 5.13 1dlkD1 CYS 201 HB2 -0.17 0.01 -0.01 -0.04 2.97 2.75 1dlkD1 CYS 201 HB3 0.10 0.06 0.06 -0.04 2.97 3.14 1dlkD1 LYS 202 H -0.13 0.16 0.13 -0.55 8.42 8.02 1dlkD1 LYS 202 HA -0.37 0.21 0.50 -0.75 4.32 3.91 1dlkD1 LYS 202 HB2 -0.27 0.01 0.16 -0.04 1.87 1.73 1dlkD1 LYS 202 HB3 -0.29 -0.09 -0.06 -0.04 1.79 1.31 1dlkD1 LYS 202 HG2 -1.88 -0.01 -0.09 -0.04 1.46 -0.57 1dlkD1 LYS 202 HG3 -0.68 0.03 -0.05 -0.04 1.46 0.72 1dlkD1 LYS 202 HD2 -0.49 -0.12 -0.35 -0.04 1.69 0.68 1dlkD1 LYS 202 HD3 -1.14 -0.02 -0.52 -0.04 1.68 -0.04 1dlkD1 LYS 202 HE2 -0.42 0.17 -0.18 -0.04 2.99 2.52 1dlkD1 LYS 202 HE3 -1.30 0.00 -0.13 -0.04 2.99 1.52 1dlkD1 LYS 203 H -0.07 0.82 0.20 -0.55 8.42 8.81 1dlkD1 LYS 203 HA -0.01 0.14 0.74 -0.75 4.32 4.43 1dlkD1 LYS 203 HB2 0.27 0.04 -0.09 -0.04 1.87 2.05 1dlkD1 LYS 203 HB3 0.06 0.02 0.08 -0.04 1.79 1.91 1dlkD1 LYS 203 HG2 -0.14 -0.01 -0.01 -0.04 1.46 1.25 1dlkD1 LYS 203 HG3 -0.05 -0.02 -0.08 -0.04 1.46 1.27 1dlkD1 LYS 203 HD2 -0.12 -0.05 0.02 -0.04 1.69 1.51 1dlkD1 LYS 203 HD3 -0.14 0.04 0.14 -0.04 1.68 1.69 1dlkD1 LYS 203 HE2 -0.47 -0.07 0.04 -0.04 2.99 2.45 1dlkD1 LYS 203 HE3 -0.24 -0.04 0.06 -0.04 2.99 2.73 1dlkD1 ASN 204 H -0.06 0.16 0.05 -0.55 8.53 8.13 1dlkD1 ASN 204 HA -0.05 0.04 0.33 -0.75 4.76 4.32 1dlkD1 ASN 204 HB2 -0.04 0.15 -0.06 -0.04 2.88 2.89 1dlkD1 ASN 204 HB3 -0.04 0.04 0.21 -0.04 2.79 2.96 1dlkD1 ASN 204 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1dlkD1 ASN 204 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.63 1dlkD1 GLY 205 H -0.10 0.04 -0.16 -0.55 8.43 7.66 1dlkD1 GLY 205 HA2 -0.12 -0.01 0.27 -0.51 4.01 3.63 1dlkD1 GLY 205 HA3 -0.07 0.13 0.40 -0.51 4.01 3.96 1dlkD1 ALA 206 H -0.10 0.33 -0.48 -0.55 8.40 7.60 1dlkD1 ALA 206 HA -0.09 0.21 0.98 -0.75 4.34 4.68 1dlkD1 ALA 206 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.38 1dlkD1 TRP 207 H 0.20 0.17 0.13 -0.55 7.97 7.93 1dlkD1 TRP 207 HA 0.05 0.07 0.32 -0.75 4.62 4.31 1dlkD1 TRP 207 HB2 -0.03 0.01 0.15 -0.04 3.23 3.32 1dlkD1 TRP 207 HB3 0.03 0.00 -0.07 -0.04 3.23 3.15 1dlkD1 TRP 207 HD1 0.34 0.03 0.04 -0.04 7.22 7.59 1dlkD1 TRP 207 HE1 0.11 0.03 -0.03 -0.04 10.20 10.28 1dlkD1 TRP 207 HE3 0.14 -0.03 -0.42 -0.04 7.59 7.23 1dlkD1 TRP 207 HZ2 0.21 0.02 -0.07 -0.04 7.44 7.56 1dlkD1 TRP 207 HZ3 0.11 0.07 -0.14 -0.04 7.13 7.12 1dlkD1 TRP 207 HH2 0.19 0.03 -0.09 -0.04 7.19 7.28 1dlkD1 THR 208 H 0.13 0.79 0.44 -0.55 8.28 9.09 1dlkD1 THR 208 HA -0.11 0.14 0.95 -0.75 4.39 4.62 1dlkD1 THR 208 HB 0.00 0.02 -0.15 -0.04 4.32 4.15 1dlkD1 THR 208 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 1dlkD1 LEU 209 H -0.12 0.79 0.28 -0.55 8.37 8.78 1dlkD1 LEU 209 HA -0.13 0.08 0.69 -0.75 4.35 4.24 1dlkD1 LEU 209 HB2 -0.14 0.13 0.14 -0.04 1.64 1.72 1dlkD1 LEU 209 HB3 -0.07 -0.06 0.15 -0.04 1.64 1.63 1dlkD1 LEU 209 HG -0.11 -0.01 -0.05 -0.04 1.64 1.43 1dlkD1 LEU 209 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 1dlkD1 LEU 209 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.82 1dlkD1 VAL 210 H -0.19 0.60 0.49 -0.55 8.24 8.59 1dlkD1 VAL 210 HA -0.27 0.06 0.66 -0.75 4.13 3.83 1dlkD1 VAL 210 HB -0.34 0.08 -0.03 -0.04 2.12 1.79 1dlkD1 VAL 210 HG13 -0.37 -0.02 -0.13 -0.04 0.97 0.41 1dlkD1 VAL 210 HG23 -1.24 0.02 -0.16 -0.04 0.95 -0.47 1dlkD1 GLY 211 H -0.12 0.44 0.31 -0.55 8.43 8.52 1dlkD1 GLY 211 HA2 0.00 0.42 0.82 -0.51 4.01 4.75 1dlkD1 GLY 211 HA3 -0.07 -0.02 0.21 -0.51 4.01 3.62 1dlkD1 ILE 212 H 0.11 0.34 0.22 -0.55 8.25 8.37 1dlkD1 ILE 212 HA 0.09 0.34 0.57 -0.75 4.18 4.42 1dlkD1 ILE 212 HB 0.07 -0.12 0.16 -0.04 1.89 1.96 1dlkD1 ILE 212 HG12 0.06 0.11 -0.09 -0.04 1.49 1.53 1dlkD1 ILE 212 HG13 0.05 -0.08 -0.38 -0.04 1.21 0.76 1dlkD1 ILE 212 HG23 0.06 0.09 -0.15 -0.04 0.93 0.89 1dlkD1 ILE 212 HD13 0.07 0.00 -0.11 -0.04 0.88 0.81 1dlkD1 VAL 213 H 0.11 0.64 -0.01 -0.55 8.24 8.43 1dlkD1 VAL 213 HA -0.27 0.03 0.37 -0.75 4.13 3.50 1dlkD1 VAL 213 HB 0.03 -0.10 -0.09 -0.04 2.12 1.92 1dlkD1 VAL 213 HG13 -0.12 -0.01 -0.32 -0.04 0.97 0.48 1dlkD1 VAL 213 HG23 0.16 0.07 -0.22 -0.04 0.95 0.92 1dlkD1 SER 214 H -0.37 0.33 0.37 -0.55 8.46 8.25 1dlkD1 SER 214 HA 0.20 0.07 1.00 -0.75 4.49 5.01 1dlkD1 SER 214 HB2 0.08 -0.00 -0.05 -0.04 3.95 3.94 1dlkD1 SER 214 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.87 1dlkD1 TRP 215 H -0.40 0.55 0.39 -0.55 7.97 7.95 1dlkD1 TRP 215 HA -0.20 0.12 0.64 -0.75 4.62 4.43 1dlkD1 TRP 215 HB2 -0.27 0.01 0.13 -0.04 3.23 3.06 1dlkD1 TRP 215 HB3 -0.25 0.09 -0.24 -0.04 3.23 2.78 1dlkD1 TRP 215 HD1 -0.15 -0.04 -0.16 -0.04 7.22 6.84 1dlkD1 TRP 215 HE1 -0.17 0.00 -0.11 -0.04 10.20 9.89 1dlkD1 TRP 215 HE3 -0.64 0.01 -0.13 -0.04 7.59 6.79 1dlkD1 TRP 215 HZ2 -0.30 0.08 -0.20 -0.04 7.44 6.98 1dlkD1 TRP 215 HZ3 -2.49 -0.02 -0.11 -0.04 7.13 4.46 1dlkD1 TRP 215 HH2 -0.75 -0.01 -0.14 -0.04 7.19 6.24 1dlkD1 GLY 216 H 0.19 0.39 0.19 -0.55 8.43 8.65 1dlkD1 GLY 216 HA2 -0.29 0.11 0.32 -0.51 4.01 3.65 1dlkD1 GLY 216 HA3 -0.04 0.09 0.48 -0.51 4.01 4.03 1dlkD1 SER 217 H 0.40 0.22 0.11 -0.55 8.46 8.64 1dlkD1 SER 217 HA 0.39 0.09 0.48 -0.75 4.49 4.69 1dlkD1 SER 217 HB2 0.27 0.15 0.10 -0.04 3.95 4.44 1dlkD1 SER 217 HB3 0.17 0.06 0.12 -0.04 3.93 4.23 1dlkD1 SER 218 H 0.09 0.17 0.22 -0.55 8.46 8.40 1dlkD1 SER 218 HA 0.04 0.15 0.26 -0.75 4.49 4.18 1dlkD1 SER 218 HB2 0.03 0.06 0.15 -0.04 3.95 4.15 1dlkD1 SER 218 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1dlkD1 THR 219 H -0.10 -0.02 -0.27 -0.55 8.28 7.35 1dlkD1 THR 219 HA -1.18 0.17 0.66 -0.75 4.39 3.29 1dlkD1 THR 219 HB -0.62 0.05 0.09 -0.04 4.32 3.80 1dlkD1 THR 219 HG23 -0.46 0.02 -0.04 -0.04 1.22 0.69 1dlkD1 CYS 220 H -0.01 0.46 -0.38 -0.55 8.50 8.01 1dlkD1 CYS 220 HA 0.04 0.11 0.23 -0.75 4.58 4.21 1dlkD1 CYS 220 HB2 0.10 0.01 -0.16 -0.04 2.97 2.88 1dlkD1 CYS 220 HB3 0.06 0.11 0.00 -0.04 2.97 3.09 1dlkD1 SER 221 H 0.00 -0.09 -0.32 -0.55 8.46 7.50 1dlkD1 SER 221 HA 0.01 0.06 0.34 -0.75 4.49 4.15 1dlkD1 SER 221 HB2 -0.02 0.06 0.01 -0.04 3.95 3.96 1dlkD1 SER 221 HB3 -0.01 -0.06 0.05 -0.04 3.93 3.86 1dlkD1 THR 222 H 0.02 0.15 0.14 -0.55 8.28 8.04 1dlkD1 THR 222 HA 0.00 0.28 0.33 -0.75 4.39 4.25 1dlkD1 THR 222 HB 0.01 -0.16 -0.34 -0.04 4.32 3.79 1dlkD1 THR 222 HG23 0.02 0.04 -0.16 -0.04 1.22 1.09 1dlkD1 SER 223 H -0.00 0.03 -0.36 -0.55 8.46 7.58 1dlkD1 SER 223 HA -0.00 0.24 0.74 -0.75 4.49 4.71 1dlkD1 SER 223 HB2 0.03 0.06 0.13 -0.04 3.95 4.14 1dlkD1 SER 223 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 1dlkD1 THR 224 H -0.05 0.42 -0.35 -0.55 8.28 7.76 1dlkD1 THR 224 HA -0.33 0.22 0.86 -0.75 4.39 4.38 1dlkD1 THR 224 HB -0.02 0.01 0.02 -0.04 4.32 4.28 1dlkD1 THR 224 HG23 -0.28 0.04 -0.02 -0.04 1.22 0.92 1dlkD1 PRO 225 HA -0.08 -0.03 0.41 -0.51 4.44 4.23 1dlkD1 PRO 225 HB2 -0.02 0.08 -0.18 -0.04 2.28 2.12 1dlkD1 PRO 225 HB3 -0.16 0.02 -0.29 -0.04 2.02 1.56 1dlkD1 PRO 225 HG2 -0.14 0.01 0.00 -0.04 2.03 1.86 1dlkD1 PRO 225 HG3 -0.70 0.05 -0.03 -0.04 2.03 1.30 1dlkD1 PRO 225 HD2 -0.74 0.09 0.18 -0.04 3.68 3.17 1dlkD1 PRO 225 HD3 -1.37 0.23 0.11 -0.04 3.65 2.58 1dlkD1 GLY 226 H 0.04 0.40 0.37 -0.55 8.43 8.69 1dlkD1 GLY 226 HA2 -0.17 0.07 0.68 -0.51 4.01 4.08 1dlkD1 GLY 226 HA3 -0.11 -0.03 0.37 -0.51 4.01 3.73 1dlkD1 VAL 227 H -0.72 0.73 0.42 -0.55 8.24 8.13 1dlkD1 VAL 227 HA -0.35 0.20 1.04 -0.75 4.13 4.27 1dlkD1 VAL 227 HB -2.33 -0.07 0.08 -0.04 2.12 -0.24 1dlkD1 VAL 227 HG13 -0.48 0.01 -0.09 -0.04 0.97 0.37 1dlkD1 VAL 227 HG23 -1.79 0.01 -0.20 -0.04 0.95 -1.07 1dlkD1 TYR 228 H 0.02 0.65 0.36 -0.55 8.29 8.78 1dlkD1 TYR 228 HA -0.08 0.17 1.04 -0.75 4.56 4.93 1dlkD1 TYR 228 HB2 -0.08 0.07 -0.05 -0.04 3.06 2.96 1dlkD1 TYR 228 HB3 -0.06 -0.12 -0.07 -0.04 2.98 2.69 1dlkD1 TYR 228 HD2 -0.10 0.08 -0.37 -0.04 7.15 6.72 1dlkD1 TYR 228 HE2 -0.09 0.08 -0.18 -0.04 6.85 6.62 1dlkD1 ALA 229 H 0.09 0.55 0.32 -0.55 8.40 8.81 1dlkD1 ALA 229 HA 0.07 0.14 0.62 -0.75 4.34 4.42 1dlkD1 ALA 229 HB3 0.06 0.00 0.07 -0.04 1.41 1.51 1dlkD1 ARG 230 H 0.05 0.77 0.20 -0.55 8.46 8.93 1dlkD1 ARG 230 HA 0.02 0.21 0.60 -0.75 4.34 4.42 1dlkD1 ARG 230 HB2 0.04 0.01 -0.38 -0.04 1.90 1.53 1dlkD1 ARG 230 HB3 0.04 -0.06 -0.00 -0.04 1.80 1.73 1dlkD1 ARG 230 HG2 0.05 -0.28 -0.09 -0.04 1.67 1.30 1dlkD1 ARG 230 HG3 0.03 0.06 -0.01 -0.04 1.67 1.72 1dlkD1 ARG 230 HD2 0.05 0.09 0.12 -0.04 3.22 3.43 1dlkD1 ARG 230 HD3 0.05 -0.03 0.03 -0.04 3.22 3.23 1dlkD1 VAL 231 H -0.00 0.68 0.14 -0.55 8.24 8.51 1dlkD1 VAL 231 HA 0.05 0.02 0.16 -0.75 4.13 3.60 1dlkD1 VAL 231 HB -0.02 0.15 -0.03 -0.04 2.12 2.17 1dlkD1 VAL 231 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1dlkD1 VAL 231 HG23 0.02 0.01 -0.38 -0.04 0.95 0.56 1dlkD1 THR 232 H 0.05 0.16 -0.18 -0.55 8.28 7.76 1dlkD1 THR 232 HA 0.07 0.06 0.33 -0.75 4.39 4.10 1dlkD1 THR 232 HB 0.07 0.18 0.06 -0.04 4.32 4.59 1dlkD1 THR 232 HG23 0.17 0.06 -0.03 -0.04 1.22 1.37 1dlkD1 ALA 233 H 0.05 0.22 -0.35 -0.55 8.40 7.78 1dlkD1 ALA 233 HA 0.05 0.08 0.39 -0.75 4.34 4.11 1dlkD1 ALA 233 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1dlkD1 LEU 234 H 0.07 0.47 -0.49 -0.55 8.37 7.87 1dlkD1 LEU 234 HA 0.11 0.12 0.93 -0.75 4.35 4.76 1dlkD1 LEU 234 HB2 0.10 0.11 -0.09 -0.04 1.64 1.72 1dlkD1 LEU 234 HB3 0.15 -0.08 0.03 -0.04 1.64 1.70 1dlkD1 LEU 234 HG 0.04 0.03 -0.35 -0.04 1.64 1.32 1dlkD1 LEU 234 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.67 1dlkD1 LEU 234 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.75 1dlkD1 VAL 235 H 0.07 0.38 -0.00 -0.55 8.24 8.14 1dlkD1 VAL 235 HA 0.07 0.05 0.36 -0.75 4.13 3.87 1dlkD1 VAL 235 HB 0.04 0.13 -0.03 -0.04 2.12 2.22 1dlkD1 VAL 235 HG13 0.04 0.04 -0.10 -0.04 0.97 0.91 1dlkD1 VAL 235 HG23 -0.00 0.06 -0.00 -0.04 0.95 0.97 1dlkD1 ASN 236 H 0.07 0.19 -0.22 -0.55 8.53 8.02 1dlkD1 ASN 236 HA -0.00 0.08 0.59 -0.75 4.76 4.67 1dlkD1 ASN 236 HB2 0.07 0.03 0.05 -0.04 2.88 2.99 1dlkD1 ASN 236 HB3 0.04 0.03 0.02 -0.04 2.79 2.84 1dlkD1 ASN 236 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 1dlkD1 ASN 236 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 1dlkD1 TRP 237 H 0.26 0.19 -0.25 -0.55 7.97 7.62 1dlkD1 TRP 237 HA -0.03 0.03 0.37 -0.75 4.62 4.24 1dlkD1 TRP 237 HB2 0.00 -0.02 0.09 -0.04 3.23 3.26 1dlkD1 TRP 237 HB3 -0.00 0.19 0.15 -0.04 3.23 3.53 1dlkD1 TRP 237 HD1 0.01 0.00 0.02 -0.04 7.22 7.22 1dlkD1 TRP 237 HE1 0.06 0.01 -0.01 -0.04 10.20 10.22 1dlkD1 TRP 237 HE3 -0.01 0.08 -0.14 -0.04 7.59 7.47 1dlkD1 TRP 237 HZ2 0.13 0.06 -0.37 -0.04 7.44 7.22 1dlkD1 TRP 237 HZ3 0.02 -0.00 -0.22 -0.04 7.13 6.89 1dlkD1 TRP 237 HH2 0.11 0.13 -0.08 -0.04 7.19 7.31 1dlkD1 VAL 238 H 0.18 0.38 -0.17 -0.55 8.24 8.09 1dlkD1 VAL 238 HA -0.67 0.00 0.29 -0.75 4.13 3.00 1dlkD1 VAL 238 HB -0.04 0.14 0.15 -0.04 2.12 2.32 1dlkD1 VAL 238 HG13 -0.21 -0.01 -0.24 -0.04 0.97 0.47 1dlkD1 VAL 238 HG23 0.20 0.03 -0.06 -0.04 0.95 1.08 1dlkD1 GLN 239 H -0.14 0.66 -0.12 -0.55 8.47 8.32 1dlkD1 GLN 239 HA -0.27 0.02 0.52 -0.75 4.36 3.87 1dlkD1 GLN 239 HB2 -0.10 0.02 0.19 -0.04 2.15 2.22 1dlkD1 GLN 239 HB3 -0.12 -0.04 0.06 -0.04 2.02 1.88 1dlkD1 GLN 239 HG2 -0.09 0.23 0.11 -0.04 2.40 2.61 1dlkD1 GLN 239 HG3 -0.06 -0.09 0.00 -0.04 2.39 2.21 1dlkD1 GLN 239 HE21 -0.07 0.00 -0.01 -0.04 6.97 6.85 1dlkD1 GLN 239 HE22 -0.05 0.03 -0.02 -0.04 7.69 7.61 1dlkD1 GLN 240 H -0.20 0.65 -0.09 -0.55 8.47 8.28 1dlkD1 GLN 240 HA -0.16 -0.00 0.36 -0.75 4.36 3.79 1dlkD1 GLN 240 HB2 -0.21 0.08 0.17 -0.04 2.15 2.14 1dlkD1 GLN 240 HB3 -0.14 -0.04 0.01 -0.04 2.02 1.81 1dlkD1 GLN 240 HG2 -0.06 -0.03 0.02 -0.04 2.40 2.29 1dlkD1 GLN 240 HG3 -0.07 0.01 0.06 -0.04 2.39 2.34 1dlkD1 GLN 240 HE21 0.05 -0.04 -0.09 -0.04 6.97 6.84 1dlkD1 GLN 240 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 1dlkD1 THR 241 H -0.65 0.63 -0.19 -0.55 8.28 7.52 1dlkD1 THR 241 HA -0.44 0.01 0.23 -0.75 4.39 3.44 1dlkD1 THR 241 HB -1.02 0.08 0.05 -0.04 4.32 3.39 1dlkD1 THR 241 HG23 -0.81 -0.02 -0.13 -0.04 1.22 0.22 1dlkD1 LEU 242 H -0.66 0.60 -0.13 -0.55 8.37 7.63 1dlkD1 LEU 242 HA -1.05 0.01 0.47 -0.75 4.35 3.03 1dlkD1 LEU 242 HB2 -0.54 0.12 0.19 -0.04 1.64 1.37 1dlkD1 LEU 242 HB3 -0.45 -0.03 -0.06 -0.04 1.64 1.06 1dlkD1 LEU 242 HG -1.50 -0.04 -0.02 -0.04 1.64 0.03 1dlkD1 LEU 242 HD13 -1.30 0.01 -0.08 -0.04 0.93 -0.47 1dlkD1 LEU 242 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.37 1dlkD1 ALA 243 H -0.29 0.68 -0.14 -0.55 8.40 8.11 1dlkD1 ALA 243 HA -0.12 -0.02 0.32 -0.75 4.34 3.76 1dlkD1 ALA 243 HB3 -0.11 -0.01 0.10 -0.04 1.41 1.34 1dlkD1 ALA 244 H -0.18 0.41 -0.34 -0.55 8.40 7.75 1dlkD1 ALA 244 HA -0.03 0.08 0.49 -0.75 4.34 4.12 1dlkD1 ALA 244 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.33 1dlkD1 ASN 245 H -0.04 0.44 -0.50 -0.55 8.53 7.88 1dlkD1 ASN 245 HA 0.10 0.15 0.60 -0.75 4.76 4.86 1dlkD1 ASN 245 HB2 0.02 0.24 0.02 -0.04 2.88 3.13 1dlkD1 ASN 245 HB3 0.29 -0.09 0.02 -0.04 2.79 2.96 1dlkD1 ASN 245 HD21 0.03 -0.10 -0.11 -0.04 7.03 6.81 1dlkD1 ASN 245 HD22 -0.33 0.31 -0.04 -0.04 7.74 7.64