============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 2 1.000 10.474 17.412 -46.764 -99.200 -91.000 HIS 19 0.900 27.737 -8.537 -29.352 -99.200 -91.000 PHE 21 1.000 23.873 -2.699 -35.083 -99.200 -91.000 TYR 33 0.840 -1.340 10.706 -49.752 -99.200 -91.000 PHE 40 1.000 14.785 1.136 -42.137 -99.200 -91.000 TRP 51 1.040 15.409 -6.309 -37.900 -99.200 -91.000 TRP6 51 1.020 16.607 -4.712 -39.169 -99.200 -91.000 PHE 62 1.000 10.204 12.200 -45.931 -99.200 -91.000 TYR 65 0.840 4.632 19.520 -38.057 -99.200 -91.000 HIS 68 0.900 -4.525 23.161 -37.256 -99.200 -91.000 HIS 72 0.900 3.191 26.185 -34.109 -99.200 -91.000 PHE 74 1.000 14.100 22.090 -35.944 -99.200 -91.000 PHE 75 1.000 10.834 17.217 -36.544 -99.200 -91.000 TYR 83 0.840 15.978 17.118 -38.876 -99.200 -91.000 PHE 90 1.000 19.815 7.141 -20.387 -99.200 -91.000 PHE 91 1.000 16.542 0.110 -25.434 -99.200 -91.000 TYR 97 0.840 20.081 0.659 -28.825 -99.200 -91.000 PHE 105 1.000 15.241 16.852 -49.435 -99.200 -91.000 PHE 121 1.000 21.679 -2.163 -24.587 -99.200 -91.000 HIS 130 0.900 18.027 -10.721 -31.231 -99.200 -91.000 TYR 134 0.840 9.377 -7.709 -37.202 -99.200 -91.000 TYR 136 0.840 7.902 1.200 -32.331 -99.200 -91.000 HIS 139 0.900 4.979 4.201 -28.668 -99.200 -91.000 TYR 142 0.840 3.085 14.767 -25.614 -99.200 -91.000 PHE 156 1.000 10.462 9.539 -28.414 -99.200 -91.000 HIS 160 0.900 10.882 -1.150 -27.949 -99.200 -91.000 HIS 172 0.900 13.377 6.244 -27.482 -99.200 -91.000 TYR 173 0.840 15.673 11.321 -21.152 -99.200 -91.000 HIS 190 0.900 4.660 20.638 -32.429 -99.200 -91.000 TYR 191 0.840 -0.375 15.047 -29.762 -99.200 -91.000 HIS 208 0.900 13.342 -8.882 -44.488 -99.200 -91.000 PHE 214 1.000 0.108 5.071 -42.829 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okwE1 LEU 7 HA -0.28 -0.01 0.20 -0.75 4.35 3.50 2okwE1 LEU 7 HB2 -0.03 -0.01 -0.00 -0.04 1.64 1.55 2okwE1 LEU 7 HB3 -0.69 0.01 -0.09 -0.04 1.64 0.84 2okwE1 LEU 7 HG -0.19 -0.01 0.00 -0.04 1.64 1.40 2okwE1 LEU 7 HD13 -0.14 0.02 -0.11 -0.04 0.93 0.66 2okwE1 LEU 7 HD23 -0.76 -0.00 0.02 -0.04 0.89 0.11 2okwE1 PHE 8 H 0.21 0.21 0.02 -0.55 8.34 8.23 2okwE1 PHE 8 HA 0.12 0.26 0.94 -0.75 4.62 5.19 2okwE1 PHE 8 HB2 0.03 0.01 0.10 -0.04 3.15 3.24 2okwE1 PHE 8 HB3 0.06 -0.10 0.20 -0.04 3.06 3.18 2okwE1 PHE 8 HD2 -0.14 -0.04 -0.06 -0.04 7.28 7.01 2okwE1 PHE 8 HE2 -0.55 -0.00 -0.12 -0.04 7.38 6.66 2okwE1 PHE 8 HZ -0.09 -0.03 -0.13 -0.04 7.32 7.03 2okwE1 THR 9 H 0.07 0.19 -0.20 -0.55 8.28 7.80 2okwE1 THR 9 HA 0.11 0.10 0.54 -0.75 4.39 4.39 2okwE1 THR 9 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 2okwE1 THR 9 HG23 0.04 0.01 0.00 -0.04 1.22 1.24 2okwE1 GLY 10 H 0.10 0.13 -0.20 -0.55 8.43 7.92 2okwE1 GLY 10 HA2 0.13 0.17 0.80 -0.51 4.01 4.60 2okwE1 GLY 10 HA3 0.08 -0.01 0.33 -0.51 4.01 3.90 2okwE1 VAL 11 H 0.07 0.08 0.15 -0.55 8.24 7.99 2okwE1 VAL 11 HA 0.09 0.21 0.66 -0.75 4.13 4.34 2okwE1 VAL 11 HB 0.02 -0.02 0.12 -0.04 2.12 2.20 2okwE1 VAL 11 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2okwE1 VAL 11 HG23 0.01 -0.01 0.00 -0.04 0.95 0.90 2okwE1 VAL 12 H 0.10 0.56 0.45 -0.55 8.24 8.80 2okwE1 VAL 12 HA 0.09 0.23 1.05 -0.75 4.13 4.75 2okwE1 VAL 12 HB 0.52 -0.09 0.18 -0.04 2.12 2.69 2okwE1 VAL 12 HG13 0.18 0.06 0.02 -0.04 0.97 1.19 2okwE1 VAL 12 HG23 0.13 0.04 -0.10 -0.04 0.95 0.98 2okwE1 PRO 13 HA -0.05 0.18 0.82 -0.51 4.44 4.88 2okwE1 PRO 13 HB2 -0.02 0.02 0.05 -0.04 2.28 2.30 2okwE1 PRO 13 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.10 2okwE1 PRO 13 HG2 0.04 0.01 0.04 -0.04 2.03 2.08 2okwE1 PRO 13 HG3 0.02 -0.03 0.03 -0.04 2.03 2.01 2okwE1 PRO 13 HD2 0.08 0.26 0.37 -0.04 3.68 4.35 2okwE1 PRO 13 HD3 0.03 0.08 0.17 -0.04 3.65 3.89 2okwE1 ILE 14 H -0.09 0.60 0.38 -0.55 8.25 8.60 2okwE1 ILE 14 HA -0.04 0.33 1.10 -0.75 4.18 4.82 2okwE1 ILE 14 HB -0.15 -0.14 -0.19 -0.04 1.89 1.37 2okwE1 ILE 14 HG12 -0.00 0.07 -0.12 -0.04 1.49 1.40 2okwE1 ILE 14 HG13 -0.22 0.03 -0.45 -0.04 1.21 0.54 2okwE1 ILE 14 HG23 -0.03 0.03 -0.24 -0.04 0.93 0.65 2okwE1 ILE 14 HD13 -0.70 -0.01 -0.29 -0.04 0.88 -0.17 2okwE1 LEU 15 H -0.02 0.64 0.33 -0.55 8.37 8.78 2okwE1 LEU 15 HA -0.04 0.28 1.05 -0.75 4.35 4.89 2okwE1 LEU 15 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2okwE1 LEU 15 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 2okwE1 LEU 15 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 2okwE1 LEU 15 HD13 -0.01 0.05 0.15 -0.04 0.93 1.08 2okwE1 LEU 15 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.79 2okwE1 VAL 16 H 0.02 0.62 0.40 -0.55 8.24 8.73 2okwE1 VAL 16 HA 0.08 0.28 1.11 -0.75 4.13 4.85 2okwE1 VAL 16 HB 0.32 -0.18 0.08 -0.04 2.12 2.30 2okwE1 VAL 16 HG13 0.22 0.01 -0.12 -0.04 0.97 1.04 2okwE1 VAL 16 HG23 0.18 0.01 -0.24 -0.04 0.95 0.86 2okwE1 GLU 17 H 0.07 0.78 0.41 -0.55 8.60 9.31 2okwE1 GLU 17 HA 0.08 0.22 1.14 -0.75 4.29 4.97 2okwE1 GLU 17 HB2 0.03 -0.01 0.22 -0.04 2.09 2.28 2okwE1 GLU 17 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 2okwE1 GLU 17 HG2 0.03 -0.04 -0.27 -0.04 2.34 2.02 2okwE1 GLU 17 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 2okwE1 LEU 18 H 0.06 0.67 0.36 -0.55 8.37 8.92 2okwE1 LEU 18 HA -0.02 0.33 1.12 -0.75 4.35 5.03 2okwE1 LEU 18 HB2 0.04 0.05 -0.19 -0.04 1.64 1.50 2okwE1 LEU 18 HB3 0.05 -0.08 0.08 -0.04 1.64 1.64 2okwE1 LEU 18 HG -0.07 0.05 -0.28 -0.04 1.64 1.31 2okwE1 LEU 18 HD13 0.01 -0.00 -0.25 -0.04 0.93 0.65 2okwE1 LEU 18 HD23 -0.20 -0.03 -0.62 -0.04 0.89 -0.01 2okwE1 ASP 19 H -0.09 0.64 0.32 -0.55 8.40 8.72 2okwE1 ASP 19 HA -0.20 0.14 1.10 -0.75 4.63 4.92 2okwE1 ASP 19 HB2 -0.08 0.04 0.28 -0.04 2.71 2.91 2okwE1 ASP 19 HB3 -0.12 0.02 0.11 -0.04 2.70 2.67 2okwE1 GLY 20 H -0.70 0.77 0.39 -0.55 8.43 8.34 2okwE1 GLY 20 HA2 -0.37 0.34 1.16 -0.51 4.01 4.62 2okwE1 GLY 20 HA3 -1.13 -0.07 0.24 -0.51 4.01 2.53 2okwE1 ASP 21 H -0.16 0.35 0.12 -0.55 8.40 8.16 2okwE1 ASP 21 HA 0.02 0.28 0.58 -0.75 4.63 4.75 2okwE1 ASP 21 HB2 -0.07 0.09 -0.14 -0.04 2.71 2.55 2okwE1 ASP 21 HB3 -0.03 -0.01 0.18 -0.04 2.70 2.79 2okwE1 VAL 22 H 0.20 0.70 0.11 -0.55 8.24 8.71 2okwE1 VAL 22 HA 0.13 0.19 1.13 -0.75 4.13 4.82 2okwE1 VAL 22 HB -0.01 0.08 0.04 -0.04 2.12 2.20 2okwE1 VAL 22 HG13 -0.22 -0.02 -0.19 -0.04 0.97 0.49 2okwE1 VAL 22 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 2okwE1 ASN 23 H 0.17 0.73 0.26 -0.55 8.53 9.14 2okwE1 ASN 23 HA 0.13 -0.01 0.40 -0.75 4.76 4.52 2okwE1 ASN 23 HB2 0.21 0.09 -0.33 -0.04 2.88 2.80 2okwE1 ASN 23 HB3 0.20 0.06 0.26 -0.04 2.79 3.27 2okwE1 ASN 23 HD21 0.16 0.23 0.11 -0.04 7.03 7.49 2okwE1 ASN 23 HD22 0.14 0.06 0.02 -0.04 7.74 7.92 2okwE1 GLY 24 H 0.07 0.08 -0.45 -0.55 8.43 7.58 2okwE1 GLY 24 HA2 -0.02 -0.00 0.25 -0.51 4.01 3.73 2okwE1 GLY 24 HA3 -0.09 0.15 0.58 -0.51 4.01 4.15 2okwE1 HIS 25 H 0.15 0.59 -0.46 -0.55 8.41 8.15 2okwE1 HIS 25 HA 0.03 0.06 0.56 -0.75 4.63 4.52 2okwE1 HIS 25 HB2 0.01 -0.02 0.18 -0.04 3.26 3.39 2okwE1 HIS 25 HB3 0.01 0.03 0.01 -0.04 3.20 3.21 2okwE1 HIS 25 HD2 -0.01 0.01 0.02 -0.04 6.97 6.94 2okwE1 HIS 25 HE1 -0.00 -0.06 0.05 -0.04 7.75 7.69 2okwE1 LYS 26 H 0.06 0.18 0.28 -0.55 8.42 8.39 2okwE1 LYS 26 HA 0.04 0.19 0.82 -0.75 4.32 4.61 2okwE1 LYS 26 HB2 0.02 -0.03 0.18 -0.04 1.87 2.00 2okwE1 LYS 26 HB3 -0.02 0.03 0.08 -0.04 1.79 1.84 2okwE1 LYS 26 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 2okwE1 LYS 26 HG3 -0.00 0.15 0.09 -0.04 1.46 1.66 2okwE1 LYS 26 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.69 2okwE1 LYS 26 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.64 2okwE1 LYS 26 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2okwE1 LYS 26 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2okwE1 PHE 27 H -0.23 0.64 0.35 -0.55 8.34 8.55 2okwE1 PHE 27 HA -0.02 0.12 0.64 -0.75 4.62 4.61 2okwE1 PHE 27 HB2 -0.08 -0.05 0.03 -0.04 3.15 3.01 2okwE1 PHE 27 HB3 -0.06 0.13 -0.26 -0.04 3.06 2.83 2okwE1 PHE 27 HD2 -0.11 0.11 -0.32 -0.04 7.28 6.93 2okwE1 PHE 27 HE2 -0.19 -0.02 -0.26 -0.04 7.38 6.86 2okwE1 PHE 27 HZ -0.30 -0.00 -0.24 -0.04 7.32 6.74 2okwE1 SER 28 H 0.15 0.15 0.21 -0.55 8.46 8.43 2okwE1 SER 28 HA -0.12 0.35 1.10 -0.75 4.49 5.06 2okwE1 SER 28 HB2 0.04 -0.10 0.04 -0.04 3.95 3.89 2okwE1 SER 28 HB3 0.01 0.06 0.08 -0.04 3.93 4.04 2okwE1 VAL 29 H 0.05 0.74 0.41 -0.55 8.24 8.89 2okwE1 VAL 29 HA 0.23 0.24 1.22 -0.75 4.13 5.07 2okwE1 VAL 29 HB 0.18 -0.03 0.03 -0.04 2.12 2.25 2okwE1 VAL 29 HG13 0.49 0.01 -0.28 -0.04 0.97 1.14 2okwE1 VAL 29 HG23 0.19 -0.02 -0.29 -0.04 0.95 0.79 2okwE1 SER 30 H 0.22 0.58 0.44 -0.55 8.46 9.16 2okwE1 SER 30 HA 0.13 0.37 1.22 -0.75 4.49 5.46 2okwE1 SER 30 HB2 0.09 -0.05 0.20 -0.04 3.95 4.14 2okwE1 SER 30 HB3 0.05 0.06 0.13 -0.04 3.93 4.13 2okwE1 GLY 31 H 0.09 0.68 0.49 -0.55 8.43 9.15 2okwE1 GLY 31 HA2 -0.20 0.35 1.20 -0.51 4.01 4.85 2okwE1 GLY 31 HA3 -0.33 -0.02 0.31 -0.51 4.01 3.46 2okwE1 GLU 32 H -0.32 0.52 0.43 -0.55 8.60 8.68 2okwE1 GLU 32 HA -0.14 0.39 0.94 -0.75 4.29 4.72 2okwE1 GLU 32 HB2 -0.11 -0.06 0.10 -0.04 2.09 1.98 2okwE1 GLU 32 HB3 -0.09 0.02 0.16 -0.04 1.99 2.03 2okwE1 GLU 32 HG2 -0.06 0.13 0.21 -0.04 2.34 2.58 2okwE1 GLU 32 HG3 -0.06 -0.09 -0.33 -0.04 2.34 1.81 2okwE1 GLY 33 H -0.13 0.50 0.42 -0.55 8.43 8.67 2okwE1 GLY 33 HA2 -0.14 -0.02 0.47 -0.51 4.01 3.82 2okwE1 GLY 33 HA3 -0.19 0.31 0.83 -0.51 4.01 4.45 2okwE1 GLU 34 H -0.17 0.56 0.43 -0.55 8.60 8.87 2okwE1 GLU 34 HA -0.16 0.23 0.95 -0.75 4.29 4.56 2okwE1 GLU 34 HB2 -0.08 -0.01 -0.02 -0.04 2.09 1.94 2okwE1 GLU 34 HB3 -0.09 -0.01 -0.20 -0.04 1.99 1.65 2okwE1 GLU 34 HG2 -0.12 -0.02 0.04 -0.04 2.34 2.20 2okwE1 GLU 34 HG3 -0.11 0.00 -0.28 -0.04 2.34 1.91 2okwE1 GLY 35 H -0.22 0.57 0.41 -0.55 8.43 8.64 2okwE1 GLY 35 HA2 -0.35 0.29 1.05 -0.51 4.01 4.49 2okwE1 GLY 35 HA3 -1.24 0.03 0.35 -0.51 4.01 2.64 2okwE1 ASP 36 H 0.03 0.77 0.22 -0.55 8.40 8.87 2okwE1 ASP 36 HA 0.26 0.33 0.88 -0.75 4.63 5.34 2okwE1 ASP 36 HB2 0.03 0.02 -0.14 -0.04 2.71 2.58 2okwE1 ASP 36 HB3 0.12 -0.06 0.19 -0.04 2.70 2.91 2okwE1 ALA 37 H 0.45 0.32 0.06 -0.55 8.40 8.69 2okwE1 ALA 37 HA 0.25 0.35 0.35 -0.75 4.34 4.53 2okwE1 ALA 37 HB3 0.15 0.08 0.08 -0.04 1.41 1.68 2okwE1 THR 38 H 0.24 0.12 -0.30 -0.55 8.28 7.79 2okwE1 THR 38 HA 0.07 0.08 0.42 -0.75 4.39 4.21 2okwE1 THR 38 HB 0.22 -0.07 0.00 -0.04 4.32 4.44 2okwE1 THR 38 HG23 -0.15 -0.01 -0.07 -0.04 1.22 0.95 2okwE1 TYR 39 H 0.39 0.21 -0.25 -0.55 8.29 8.09 2okwE1 TYR 39 HA 0.08 0.15 0.76 -0.75 4.56 4.79 2okwE1 TYR 39 HB2 0.12 0.01 0.07 -0.04 3.06 3.22 2okwE1 TYR 39 HB3 0.15 -0.01 0.07 -0.04 2.98 3.15 2okwE1 TYR 39 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.12 2okwE1 TYR 39 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.81 2okwE1 GLY 40 H 0.22 0.10 -0.20 -0.55 8.43 8.00 2okwE1 GLY 40 HA2 0.16 0.34 0.39 -0.51 4.01 4.39 2okwE1 GLY 40 HA3 0.15 0.09 0.60 -0.51 4.01 4.34 2okwE1 LYS 41 H 0.19 0.32 -0.06 -0.55 8.42 8.31 2okwE1 LYS 41 HA -0.08 0.42 1.14 -0.75 4.32 5.04 2okwE1 LYS 41 HB2 0.30 0.06 -0.12 -0.04 1.87 2.07 2okwE1 LYS 41 HB3 0.05 -0.12 0.03 -0.04 1.79 1.72 2okwE1 LYS 41 HG2 -0.21 -0.04 -0.35 -0.04 1.46 0.82 2okwE1 LYS 41 HG3 -0.61 0.10 0.00 -0.04 1.46 0.91 2okwE1 LYS 41 HD2 0.28 0.01 -0.07 -0.04 1.69 1.88 2okwE1 LYS 41 HD3 -0.07 -0.06 -0.09 -0.04 1.68 1.41 2okwE1 LYS 41 HE2 -0.13 -0.01 -0.12 -0.04 2.99 2.69 2okwE1 LYS 41 HE3 -0.08 0.02 -0.07 -0.04 2.99 2.82 2okwE1 LEU 42 H -0.30 0.68 0.38 -0.55 8.37 8.58 2okwE1 LEU 42 HA -0.25 0.21 1.02 -0.75 4.35 4.57 2okwE1 LEU 42 HB2 -0.15 -0.09 0.05 -0.04 1.64 1.40 2okwE1 LEU 42 HB3 -0.16 0.02 -0.13 -0.04 1.64 1.33 2okwE1 LEU 42 HG -0.05 -0.01 -0.42 -0.04 1.64 1.13 2okwE1 LEU 42 HD13 -0.01 0.01 -0.29 -0.04 0.93 0.60 2okwE1 LEU 42 HD23 -0.36 0.02 -0.13 -0.04 0.89 0.38 2okwE1 THR 43 H -0.21 0.66 0.27 -0.55 8.28 8.45 2okwE1 THR 43 HA -0.16 0.22 1.04 -0.75 4.39 4.73 2okwE1 THR 43 HB -0.12 -0.00 0.08 -0.04 4.32 4.23 2okwE1 THR 43 HG23 -0.16 -0.01 -0.18 -0.04 1.22 0.83 2okwE1 LEU 44 H -0.14 0.82 0.35 -0.55 8.37 8.85 2okwE1 LEU 44 HA -0.25 0.26 1.05 -0.75 4.35 4.66 2okwE1 LEU 44 HB2 -0.16 -0.02 -0.10 -0.04 1.64 1.32 2okwE1 LEU 44 HB3 -0.73 -0.02 -0.12 -0.04 1.64 0.73 2okwE1 LEU 44 HG -0.18 -0.13 -0.63 -0.04 1.64 0.66 2okwE1 LEU 44 HD13 0.05 0.01 -0.28 -0.04 0.93 0.67 2okwE1 LEU 44 HD23 -0.23 0.01 -0.34 -0.04 0.89 0.28 2okwE1 LYS 45 H -0.42 0.53 0.36 -0.55 8.42 8.34 2okwE1 LYS 45 HA -0.15 0.19 1.02 -0.75 4.32 4.63 2okwE1 LYS 45 HB2 -0.12 -0.01 -0.00 -0.04 1.87 1.69 2okwE1 LYS 45 HB3 -0.16 0.03 0.20 -0.04 1.79 1.82 2okwE1 LYS 45 HG2 -0.08 0.05 -0.25 -0.04 1.46 1.14 2okwE1 LYS 45 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 2okwE1 LYS 45 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.51 2okwE1 LYS 45 HD3 -0.09 0.00 -0.04 -0.04 1.68 1.50 2okwE1 LYS 45 HE2 -0.14 0.03 -0.09 -0.04 2.99 2.74 2okwE1 LYS 45 HE3 -0.20 -0.05 -0.04 -0.04 2.99 2.67 2okwE1 PHE 46 H -0.03 0.67 0.35 -0.55 8.34 8.78 2okwE1 PHE 46 HA 0.03 0.30 1.16 -0.75 4.62 5.36 2okwE1 PHE 46 HB2 -0.28 -0.05 0.07 -0.04 3.15 2.85 2okwE1 PHE 46 HB3 0.25 0.00 -0.11 -0.04 3.06 3.16 2okwE1 PHE 46 HD2 0.01 0.06 -0.23 -0.04 7.28 7.08 2okwE1 PHE 46 HE2 0.01 0.03 -0.21 -0.04 7.38 7.17 2okwE1 PHE 46 HZ 0.00 0.09 -0.22 -0.04 7.32 7.16 2okwE1 ILE 47 H 0.26 0.81 0.44 -0.55 8.25 9.22 2okwE1 ILE 47 HA 0.26 0.26 1.10 -0.75 4.18 5.04 2okwE1 ILE 47 HB 0.12 -0.03 0.14 -0.04 1.89 2.08 2okwE1 ILE 47 HG12 0.03 0.00 -0.27 -0.04 1.49 1.21 2okwE1 ILE 47 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2okwE1 ILE 47 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.73 2okwE1 ILE 47 HD13 0.02 0.03 -0.12 -0.04 0.88 0.77 2okwE1 CYS 48 H 0.46 0.71 0.26 -0.55 8.50 9.39 2okwE1 CYS 48 HA 0.26 0.17 0.89 -0.75 4.58 5.15 2okwE1 CYS 48 HB2 0.13 -0.06 0.07 -0.04 2.97 3.07 2okwE1 CYS 48 HB3 0.23 0.17 0.33 -0.04 2.97 3.66 2okwE1 THR 49 H 0.16 0.33 0.18 -0.55 8.28 8.39 2okwE1 THR 49 HA 0.09 0.09 0.40 -0.75 4.39 4.22 2okwE1 THR 49 HB 0.06 0.01 0.09 -0.04 4.32 4.43 2okwE1 THR 49 HG23 0.09 0.02 0.02 -0.04 1.22 1.32 2okwE1 THR 50 H 0.10 0.11 -0.25 -0.55 8.28 7.70 2okwE1 THR 50 HA 0.05 0.19 0.75 -0.75 4.39 4.64 2okwE1 THR 50 HB 0.06 0.09 0.15 -0.04 4.32 4.58 2okwE1 THR 50 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.17 2okwE1 GLY 51 H 0.08 0.38 -0.27 -0.55 8.43 8.07 2okwE1 GLY 51 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 2okwE1 GLY 51 HA3 0.04 0.16 0.95 -0.51 4.01 4.65 2okwE1 LYS 52 H 0.01 0.18 0.11 -0.55 8.42 8.16 2okwE1 LYS 52 HA 0.01 0.07 0.76 -0.75 4.32 4.41 2okwE1 LYS 52 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 2okwE1 LYS 52 HB3 -0.07 0.11 -0.07 -0.04 1.79 1.72 2okwE1 LYS 52 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 2okwE1 LYS 52 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.38 2okwE1 LYS 52 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2okwE1 LYS 52 HD3 -0.07 0.04 -0.01 -0.04 1.68 1.60 2okwE1 LYS 52 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2okwE1 LYS 52 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2okwE1 LEU 53 H -0.11 0.11 0.15 -0.55 8.37 7.96 2okwE1 LEU 53 HA -0.39 0.07 0.43 -0.75 4.35 3.71 2okwE1 LEU 53 HB2 -0.67 -0.02 0.06 -0.04 1.64 0.97 2okwE1 LEU 53 HB3 -0.61 0.05 0.11 -0.04 1.64 1.14 2okwE1 LEU 53 HG -0.83 -0.15 -0.17 -0.04 1.64 0.44 2okwE1 LEU 53 HD13 -0.81 -0.00 -0.13 -0.04 0.93 -0.05 2okwE1 LEU 53 HD23 -1.97 -0.00 -0.21 -0.04 0.89 -1.33 2okwE1 PRO 54 HA -0.12 0.14 0.41 -0.51 4.44 4.35 2okwE1 PRO 54 HB2 -0.36 -0.02 0.01 -0.04 2.28 1.87 2okwE1 PRO 54 HB3 -0.17 0.05 0.03 -0.04 2.02 1.89 2okwE1 PRO 54 HG2 -0.76 -0.05 -0.12 -0.04 2.03 1.06 2okwE1 PRO 54 HG3 -0.13 0.08 -0.16 -0.04 2.03 1.77 2okwE1 PRO 54 HD2 -0.85 -0.02 0.11 -0.04 3.68 2.87 2okwE1 PRO 54 HD3 -0.21 0.33 0.15 -0.04 3.65 3.87 2okwE1 VAL 55 H -0.55 0.08 -0.50 -0.55 8.24 6.73 2okwE1 VAL 55 HA -0.59 0.26 0.66 -0.75 4.13 3.71 2okwE1 VAL 55 HB -0.35 -0.00 -0.08 -0.04 2.12 1.65 2okwE1 VAL 55 HG13 -0.43 -0.03 -0.34 -0.04 0.97 0.13 2okwE1 VAL 55 HG23 -0.53 -0.00 -0.36 -0.04 0.95 0.02 2okwE1 PRO 56 HA 0.04 0.12 0.46 -0.51 4.44 4.55 2okwE1 PRO 56 HB2 -0.12 -0.14 0.02 -0.04 2.28 2.00 2okwE1 PRO 56 HB3 0.01 0.11 0.07 -0.04 2.02 2.17 2okwE1 PRO 56 HG2 -0.23 0.01 0.17 -0.04 2.03 1.94 2okwE1 PRO 56 HG3 -0.23 0.09 0.16 -0.04 2.03 2.01 2okwE1 PRO 56 HD2 -0.34 -0.02 0.12 -0.04 3.68 3.40 2okwE1 PRO 56 HD3 -0.53 0.34 0.14 -0.04 3.65 3.56 2okwE1 TRP 57 H 0.23 0.20 0.13 -0.55 7.97 7.98 2okwE1 TRP 57 HA 0.01 0.06 0.26 -0.75 4.62 4.18 2okwE1 TRP 57 HB2 0.27 0.04 0.09 -0.04 3.23 3.59 2okwE1 TRP 57 HB3 0.11 -0.01 -0.12 -0.04 3.23 3.17 2okwE1 TRP 57 HD1 0.03 0.01 0.04 -0.04 7.22 7.26 2okwE1 TRP 57 HE1 -0.02 -0.06 -0.06 -0.04 10.20 10.01 2okwE1 TRP 57 HE3 -0.04 -0.05 -0.15 -0.04 7.59 7.32 2okwE1 TRP 57 HZ2 0.07 0.09 -0.35 -0.04 7.44 7.21 2okwE1 TRP 57 HZ3 0.00 -0.01 -0.23 -0.04 7.13 6.85 2okwE1 TRP 57 HH2 0.14 -0.04 -0.48 -0.04 7.19 6.77 2okwE1 PRO 58 HA 0.27 0.06 0.32 -0.51 4.44 4.58 2okwE1 PRO 58 HB2 -0.01 -0.02 -0.06 -0.04 2.28 2.14 2okwE1 PRO 58 HB3 0.25 0.16 0.10 -0.04 2.02 2.50 2okwE1 PRO 58 HG2 0.15 0.26 0.06 -0.04 2.03 2.45 2okwE1 PRO 58 HG3 0.07 0.03 0.06 -0.04 2.03 2.14 2okwE1 PRO 58 HD2 0.18 0.01 -0.13 -0.04 3.68 3.70 2okwE1 PRO 58 HD3 0.44 0.08 0.08 -0.04 3.65 4.21 2okwE1 THR 59 H 0.01 0.37 -0.56 -0.55 8.28 7.55 2okwE1 THR 59 HA 0.21 0.06 0.32 -0.75 4.39 4.22 2okwE1 THR 59 HB 0.16 -0.05 -0.00 -0.04 4.32 4.39 2okwE1 THR 59 HG23 -0.34 -0.03 -0.07 -0.04 1.22 0.75 2okwE1 LEU 60 H 0.16 0.61 -0.48 -0.55 8.37 8.12 2okwE1 LEU 60 HA 0.17 0.12 0.66 -0.75 4.35 4.54 2okwE1 LEU 60 HB2 0.09 0.17 -0.08 -0.04 1.64 1.79 2okwE1 LEU 60 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 2okwE1 LEU 60 HG -0.12 0.08 -0.29 -0.04 1.64 1.26 2okwE1 LEU 60 HD13 -0.22 -0.01 -0.22 -0.04 0.93 0.43 2okwE1 LEU 60 HD23 -0.07 0.00 -0.27 -0.04 0.89 0.52 2okwE1 VAL 61 H 0.20 0.33 -0.26 -0.55 8.24 7.95 2okwE1 VAL 61 HA -0.06 0.03 0.16 -0.75 4.13 3.50 2okwE1 VAL 61 HB 0.06 0.06 0.01 -0.04 2.12 2.21 2okwE1 VAL 61 HG13 -0.43 0.00 -0.31 -0.04 0.97 0.19 2okwE1 VAL 61 HG23 -0.02 0.01 -0.10 -0.04 0.95 0.80 2okwE1 THR 62 H 0.24 0.13 -0.31 -0.55 8.28 7.79 2okwE1 THR 62 HA 0.09 0.08 0.14 -0.75 4.39 3.95 2okwE1 THR 62 HB 0.34 0.02 -0.16 -0.04 4.32 4.48 2okwE1 THR 62 HG23 0.15 -0.00 -0.13 -0.04 1.22 1.20 2okwE1 THR 63 H 0.17 0.07 -0.57 -0.55 8.28 7.40 2okwE1 THR 63 HA 0.13 0.06 0.29 -0.75 4.39 4.11 2okwE1 THR 63 HB 0.07 0.08 -0.04 -0.04 4.32 4.39 2okwE1 THR 63 HG23 0.04 -0.01 -0.28 -0.04 1.22 0.93 2okwE1 LEU 64 H 0.00 0.55 -0.22 -0.55 8.37 8.15 2okwE1 LEU 64 HA 0.04 0.03 0.09 -0.75 4.35 3.75 2okwE1 LEU 64 HB2 -0.33 0.08 -0.11 -0.04 1.64 1.24 2okwE1 LEU 64 HB3 -0.43 -0.06 -0.13 -0.04 1.64 0.98 2okwE1 LEU 64 HG -0.09 0.06 -0.16 -0.04 1.64 1.40 2okwE1 LEU 64 HD13 -0.58 -0.03 -0.29 -0.04 0.93 -0.01 2okwE1 LEU 64 HD23 -0.01 -0.02 -0.23 -0.04 0.89 0.59 2okwE1 VAL 68 HA 0.15 -0.03 0.12 -0.75 4.13 3.62 2okwE1 VAL 68 HB 0.38 -0.07 -0.01 -0.04 2.12 2.39 2okwE1 VAL 68 HG13 0.12 0.05 0.17 -0.04 0.97 1.26 2okwE1 VAL 68 HG23 0.15 0.00 -0.35 -0.04 0.95 0.71 2okwE1 GLN 69 H -0.06 0.23 -0.02 -0.55 8.47 8.08 2okwE1 GLN 69 HA -0.18 0.08 0.22 -0.75 4.36 3.72 2okwE1 GLN 69 HB2 -1.44 0.01 -0.05 -0.04 2.15 0.63 2okwE1 GLN 69 HB3 -1.06 -0.04 0.03 -0.04 2.02 0.90 2okwE1 GLN 69 HG2 -0.23 -0.01 -0.11 -0.04 2.40 2.02 2okwE1 GLN 69 HG3 -0.15 0.12 -0.05 -0.04 2.39 2.27 2okwE1 GLN 69 HE21 -0.11 -0.03 -0.15 -0.04 6.97 6.64 2okwE1 GLN 69 HE22 -0.19 -0.01 -0.13 -0.04 7.69 7.33 2okwE1 CYS 70 H -0.02 0.15 -0.94 -0.55 8.50 7.14 2okwE1 CYS 70 HA -0.08 -0.01 0.35 -0.75 4.58 4.09 2okwE1 CYS 70 HB2 -0.60 0.02 -0.13 -0.04 2.97 2.21 2okwE1 CYS 70 HB3 0.13 0.05 -0.23 -0.04 2.97 2.88 2okwE1 PHE 71 H 0.04 0.39 -0.37 -0.55 8.34 7.85 2okwE1 PHE 71 HA -0.02 0.14 0.66 -0.75 4.62 4.64 2okwE1 PHE 71 HB2 0.00 0.15 -0.13 -0.04 3.15 3.14 2okwE1 PHE 71 HB3 0.04 -0.08 -0.16 -0.04 3.06 2.83 2okwE1 PHE 71 HD2 0.12 0.03 -0.14 -0.04 7.28 7.25 2okwE1 PHE 71 HE2 0.12 0.05 -0.09 -0.04 7.38 7.42 2okwE1 PHE 71 HZ 0.02 0.05 -0.09 -0.04 7.32 7.25 2okwE1 SER 72 H 0.01 0.24 -0.50 -0.55 8.46 7.66 2okwE1 SER 72 HA 0.06 0.08 0.34 -0.75 4.49 4.22 2okwE1 SER 72 HB2 0.20 -0.01 -0.14 -0.04 3.95 3.96 2okwE1 SER 72 HB3 -0.04 -0.07 -0.22 -0.04 3.93 3.56 2okwE1 ARG 73 H 0.04 0.59 0.27 -0.55 8.46 8.81 2okwE1 ARG 73 HA 0.10 0.26 0.75 -0.75 4.34 4.69 2okwE1 ARG 73 HB2 0.08 0.04 -0.09 -0.04 1.90 1.89 2okwE1 ARG 73 HB3 0.02 -0.06 0.26 -0.04 1.80 1.98 2okwE1 ARG 73 HG2 0.01 -0.16 -0.38 -0.04 1.67 1.10 2okwE1 ARG 73 HG3 0.04 0.11 -0.02 -0.04 1.67 1.75 2okwE1 ARG 73 HD2 -0.02 0.23 0.04 -0.04 3.22 3.43 2okwE1 ARG 73 HD3 0.02 0.02 -0.12 -0.04 3.22 3.10 2okwE1 TYR 74 H 0.20 0.27 0.10 -0.55 8.29 8.31 2okwE1 TYR 74 HA -0.05 0.09 0.81 -0.75 4.56 4.66 2okwE1 TYR 74 HB2 -0.03 0.02 0.07 -0.04 3.06 3.08 2okwE1 TYR 74 HB3 -0.07 0.01 -0.21 -0.04 2.98 2.67 2okwE1 TYR 74 HD2 -0.03 0.13 -0.25 -0.04 7.15 6.96 2okwE1 TYR 74 HE2 0.03 0.06 -0.19 -0.04 6.85 6.70 2okwE1 PRO 75 HA -0.00 0.09 0.43 -0.51 4.44 4.45 2okwE1 PRO 75 HB2 -0.52 -0.11 -0.03 -0.04 2.28 1.58 2okwE1 PRO 75 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 2okwE1 PRO 75 HG2 -0.08 0.08 0.11 -0.04 2.03 2.09 2okwE1 PRO 75 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 2okwE1 PRO 75 HD2 -0.23 0.00 0.13 -0.04 3.68 3.55 2okwE1 PRO 75 HD3 -0.18 0.30 0.33 -0.04 3.65 4.06 2okwE1 ASP 76 H 0.04 0.17 0.18 -0.55 8.40 8.25 2okwE1 ASP 76 HA 0.01 0.14 0.39 -0.75 4.63 4.41 2okwE1 ASP 76 HB2 0.04 0.03 0.19 -0.04 2.71 2.94 2okwE1 ASP 76 HB3 0.06 0.00 0.04 -0.04 2.70 2.77 2okwE1 HIS 77 H 0.15 0.09 -0.28 -0.55 8.41 7.83 2okwE1 HIS 77 HA 0.01 0.13 0.46 -0.75 4.63 4.48 2okwE1 HIS 77 HB2 0.02 0.04 0.15 -0.04 3.26 3.44 2okwE1 HIS 77 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 2okwE1 HIS 77 HD2 0.01 -0.07 -0.02 -0.04 6.97 6.84 2okwE1 HIS 77 HE1 -0.01 -0.13 -0.04 -0.04 7.75 7.53 2okwE1 MET 78 H -0.15 0.51 -0.72 -0.55 8.47 7.56 2okwE1 MET 78 HA 0.09 0.18 0.74 -0.75 4.52 4.76 2okwE1 MET 78 HB2 -0.15 0.13 -0.11 -0.04 2.15 1.98 2okwE1 MET 78 HB3 0.09 -0.03 0.02 -0.04 2.03 2.07 2okwE1 MET 78 HG2 -0.02 0.05 -0.10 -0.04 2.63 2.52 2okwE1 MET 78 HG3 -0.67 -0.08 -0.45 -0.04 2.56 1.31 2okwE1 MET 78 HE3 -0.17 0.05 -0.15 -0.04 2.10 1.80 2okwE1 LYS 79 H -0.05 0.38 -0.06 -0.55 8.42 8.14 2okwE1 LYS 79 HA -0.06 0.08 0.33 -0.75 4.32 3.91 2okwE1 LYS 79 HB2 -0.06 -0.00 0.12 -0.04 1.87 1.89 2okwE1 LYS 79 HB3 -0.07 0.01 0.01 -0.04 1.79 1.71 2okwE1 LYS 79 HG2 -0.01 0.06 0.22 -0.04 1.46 1.69 2okwE1 LYS 79 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.47 2okwE1 LYS 79 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 2okwE1 LYS 79 HD3 0.02 0.00 -0.08 -0.04 1.68 1.58 2okwE1 LYS 79 HE2 0.02 -0.09 -0.18 -0.04 2.99 2.70 2okwE1 LYS 79 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 2okwE1 GLN 80 H -0.19 0.12 -0.32 -0.55 8.47 7.53 2okwE1 GLN 80 HA -0.17 0.10 0.30 -0.75 4.36 3.83 2okwE1 GLN 80 HB2 -0.47 0.01 -0.08 -0.04 2.15 1.57 2okwE1 GLN 80 HB3 -0.25 0.04 0.06 -0.04 2.02 1.83 2okwE1 GLN 80 HG2 -0.11 0.03 -0.02 -0.04 2.40 2.25 2okwE1 GLN 80 HG3 -0.13 -0.05 -0.02 -0.04 2.39 2.16 2okwE1 GLN 80 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.86 2okwE1 GLN 80 HE22 -0.06 -0.01 -0.03 -0.04 7.69 7.55 2okwE1 HIS 81 H -0.18 0.55 -0.79 -0.55 8.41 7.46 2okwE1 HIS 81 HA -0.08 0.18 0.70 -0.75 4.63 4.67 2okwE1 HIS 81 HB2 -0.16 0.13 -0.00 -0.04 3.26 3.19 2okwE1 HIS 81 HB3 -0.35 -0.01 0.10 -0.04 3.20 2.90 2okwE1 HIS 81 HD2 -0.09 -0.02 0.00 -0.04 6.97 6.82 2okwE1 HIS 81 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2okwE1 ASP 82 H -0.28 0.54 -0.14 -0.55 8.40 7.98 2okwE1 ASP 82 HA -1.02 0.08 0.56 -0.75 4.63 3.50 2okwE1 ASP 82 HB2 -0.81 0.04 0.11 -0.04 2.71 2.01 2okwE1 ASP 82 HB3 -0.37 0.06 0.25 -0.04 2.70 2.60 2okwE1 PHE 83 H -0.07 0.42 -0.03 -0.55 8.34 8.12 2okwE1 PHE 83 HA -0.18 0.10 0.32 -0.75 4.62 4.10 2okwE1 PHE 83 HB2 -0.20 0.25 0.04 -0.04 3.15 3.20 2okwE1 PHE 83 HB3 -0.50 -0.07 0.03 -0.04 3.06 2.47 2okwE1 PHE 83 HD2 -0.62 0.04 -0.26 -0.04 7.28 6.40 2okwE1 PHE 83 HE2 -0.32 0.08 -0.13 -0.04 7.38 6.98 2okwE1 PHE 83 HZ -0.07 0.01 -0.26 -0.04 7.32 6.96 2okwE1 PHE 84 H -0.26 0.09 -0.27 -0.55 8.34 7.35 2okwE1 PHE 84 HA -0.16 0.09 0.22 -0.75 4.62 4.02 2okwE1 PHE 84 HB2 -0.06 0.04 -0.09 -0.04 3.15 3.00 2okwE1 PHE 84 HB3 0.09 -0.06 -0.28 -0.04 3.06 2.77 2okwE1 PHE 84 HD2 -0.13 0.02 -0.14 -0.04 7.28 6.99 2okwE1 PHE 84 HE2 0.03 0.02 -0.14 -0.04 7.38 7.25 2okwE1 PHE 84 HZ 0.01 0.00 -0.16 -0.04 7.32 7.13 2okwE1 LYS 85 H -0.13 0.14 -0.22 -0.55 8.42 7.66 2okwE1 LYS 85 HA -0.07 0.10 0.54 -0.75 4.32 4.14 2okwE1 LYS 85 HB2 -0.19 0.04 0.09 -0.04 1.87 1.77 2okwE1 LYS 85 HB3 -0.09 0.00 0.00 -0.04 1.79 1.67 2okwE1 LYS 85 HG2 -1.21 0.03 0.03 -0.04 1.46 0.27 2okwE1 LYS 85 HG3 -0.38 -0.06 0.04 -0.04 1.46 1.02 2okwE1 LYS 85 HD2 -0.19 -0.04 0.02 -0.04 1.69 1.44 2okwE1 LYS 85 HD3 -0.22 -0.07 0.01 -0.04 1.68 1.36 2okwE1 LYS 85 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.79 2okwE1 LYS 85 HE3 -0.69 0.09 0.08 -0.04 2.99 2.43 2okwE1 SER 86 H -0.18 0.38 -0.11 -0.55 8.46 7.99 2okwE1 SER 86 HA -0.07 0.06 0.38 -0.75 4.49 4.10 2okwE1 SER 86 HB2 -0.10 -0.01 0.12 -0.04 3.95 3.92 2okwE1 SER 86 HB3 -0.14 0.06 0.10 -0.04 3.93 3.92 2okwE1 ALA 87 H -0.25 0.26 -0.55 -0.55 8.40 7.32 2okwE1 ALA 87 HA -0.12 0.10 0.51 -0.75 4.34 4.07 2okwE1 ALA 87 HB3 -0.26 0.04 -0.02 -0.04 1.41 1.13 2okwE1 MET 88 H 0.04 0.43 -0.41 -0.55 8.47 7.98 2okwE1 MET 88 HA 0.12 -0.22 0.57 -0.75 4.52 4.23 2okwE1 MET 88 HB2 0.30 0.25 0.14 -0.04 2.15 2.80 2okwE1 MET 88 HB3 0.35 -0.06 0.08 -0.04 2.03 2.36 2okwE1 MET 88 HG2 0.20 0.23 0.06 -0.04 2.63 3.07 2okwE1 MET 88 HG3 0.57 -0.05 -0.02 -0.04 2.56 3.03 2okwE1 MET 88 HE3 -0.24 0.08 -0.15 -0.04 2.10 1.75 2okwE1 PRO 89 HA 0.28 0.03 0.42 -0.51 4.44 4.65 2okwE1 PRO 89 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2okwE1 PRO 89 HB3 -0.27 0.05 0.12 -0.04 2.02 1.87 2okwE1 PRO 89 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2okwE1 PRO 89 HG3 -0.10 0.02 0.09 -0.04 2.03 2.01 2okwE1 PRO 89 HD2 -0.02 0.12 0.42 -0.04 3.68 4.16 2okwE1 PRO 89 HD3 -0.06 0.11 0.14 -0.04 3.65 3.79 2okwE1 GLU 90 H 0.03 0.25 0.03 -0.55 8.60 8.36 2okwE1 GLU 90 HA 0.04 0.03 0.47 -0.75 4.29 4.07 2okwE1 GLU 90 HB2 0.03 0.14 0.16 -0.04 2.09 2.38 2okwE1 GLU 90 HB3 0.03 -0.03 0.08 -0.04 1.99 2.03 2okwE1 GLU 90 HG2 0.02 -0.00 0.07 -0.04 2.34 2.39 2okwE1 GLU 90 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 2okwE1 GLY 91 H 0.05 0.07 -0.22 -0.55 8.43 7.79 2okwE1 GLY 91 HA2 -0.07 -0.07 0.25 -0.51 4.01 3.61 2okwE1 GLY 91 HA3 -0.06 0.25 0.72 -0.51 4.01 4.40 2okwE1 TYR 92 H -0.32 0.59 0.41 -0.55 8.29 8.42 2okwE1 TYR 92 HA 0.09 0.11 0.83 -0.75 4.56 4.83 2okwE1 TYR 92 HB2 0.24 0.04 -0.13 -0.04 3.06 3.16 2okwE1 TYR 92 HB3 0.09 0.05 -0.21 -0.04 2.98 2.87 2okwE1 TYR 92 HD2 0.09 0.05 -0.37 -0.04 7.15 6.88 2okwE1 TYR 92 HE2 0.21 0.03 -0.12 -0.04 6.85 6.93 2okwE1 VAL 93 H 0.27 0.86 0.37 -0.55 8.24 9.20 2okwE1 VAL 93 HA 0.16 0.27 1.11 -0.75 4.13 4.92 2okwE1 VAL 93 HB 0.14 -0.01 0.23 -0.04 2.12 2.43 2okwE1 VAL 93 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.95 2okwE1 VAL 93 HG23 0.09 -0.00 -0.02 -0.04 0.95 0.98 2okwE1 GLN 94 H 0.20 0.57 0.30 -0.55 8.47 8.99 2okwE1 GLN 94 HA 0.19 0.30 1.15 -0.75 4.36 5.25 2okwE1 GLN 94 HB2 0.42 -0.04 -0.11 -0.04 2.15 2.37 2okwE1 GLN 94 HB3 0.24 -0.03 0.07 -0.04 2.02 2.26 2okwE1 GLN 94 HG2 0.18 -0.03 -0.29 -0.04 2.40 2.23 2okwE1 GLN 94 HG3 0.19 0.02 -0.09 -0.04 2.39 2.47 2okwE1 GLN 94 HE21 0.16 0.06 -0.12 -0.04 6.97 7.03 2okwE1 GLN 94 HE22 0.18 -0.01 -0.17 -0.04 7.69 7.65 2okwE1 GLU 95 H 0.12 0.74 0.43 -0.55 8.60 9.34 2okwE1 GLU 95 HA 0.09 0.28 1.20 -0.75 4.29 5.11 2okwE1 GLU 95 HB2 0.07 -0.06 0.16 -0.04 2.09 2.23 2okwE1 GLU 95 HB3 0.06 0.04 0.15 -0.04 1.99 2.20 2okwE1 GLU 95 HG2 0.07 -0.00 0.04 -0.04 2.34 2.40 2okwE1 GLU 95 HG3 0.09 -0.02 -0.23 -0.04 2.34 2.14 2okwE1 ARG 96 H 0.07 0.56 0.42 -0.55 8.46 8.96 2okwE1 ARG 96 HA 0.09 0.41 1.11 -0.75 4.34 5.20 2okwE1 ARG 96 HB2 0.08 -0.08 -0.06 -0.04 1.90 1.80 2okwE1 ARG 96 HB3 0.03 -0.05 -0.04 -0.04 1.80 1.70 2okwE1 ARG 96 HG2 0.16 0.09 -0.09 -0.04 1.67 1.79 2okwE1 ARG 96 HG3 0.16 -0.00 -0.37 -0.04 1.67 1.41 2okwE1 ARG 96 HD2 0.23 -0.04 -0.24 -0.04 3.22 3.13 2okwE1 ARG 96 HD3 0.19 -0.05 -0.19 -0.04 3.22 3.13 2okwE1 THR 97 H 0.04 0.49 0.38 -0.55 8.28 8.64 2okwE1 THR 97 HA -0.13 0.29 1.00 -0.75 4.39 4.80 2okwE1 THR 97 HB 0.05 -0.04 0.20 -0.04 4.32 4.49 2okwE1 THR 97 HG23 -0.72 -0.01 -0.05 -0.04 1.22 0.39 2okwE1 ILE 98 H -0.23 0.69 0.33 -0.55 8.25 8.50 2okwE1 ILE 98 HA -0.44 0.42 1.09 -0.75 4.18 4.50 2okwE1 ILE 98 HB -0.19 -0.12 0.17 -0.04 1.89 1.70 2okwE1 ILE 98 HG12 -1.05 0.04 -0.16 -0.04 1.49 0.27 2okwE1 ILE 98 HG13 -0.20 -0.07 -0.35 -0.04 1.21 0.55 2okwE1 ILE 98 HG23 -1.03 0.01 -0.27 -0.04 0.93 -0.41 2okwE1 ILE 98 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 2okwE1 PHE 99 H -0.00 0.68 0.26 -0.55 8.34 8.72 2okwE1 PHE 99 HA -0.12 0.15 0.95 -0.75 4.62 4.85 2okwE1 PHE 99 HB2 -0.04 -0.07 0.21 -0.04 3.15 3.20 2okwE1 PHE 99 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.97 2okwE1 PHE 99 HD2 0.07 0.09 -0.03 -0.04 7.28 7.38 2okwE1 PHE 99 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.24 2okwE1 PHE 99 HZ -0.08 0.01 -0.04 -0.04 7.32 7.16 2okwE1 PHE 100 H 0.09 0.64 0.31 -0.55 8.34 8.83 2okwE1 PHE 100 HA 0.01 0.25 0.90 -0.75 4.62 5.03 2okwE1 PHE 100 HB2 -0.10 0.08 0.09 -0.04 3.15 3.18 2okwE1 PHE 100 HB3 0.02 -0.03 0.00 -0.04 3.06 3.01 2okwE1 PHE 100 HD2 -0.03 0.09 -0.12 -0.04 7.28 7.18 2okwE1 PHE 100 HE2 -0.57 -0.01 -0.11 -0.04 7.38 6.64 2okwE1 PHE 100 HZ -0.11 0.12 -0.06 -0.04 7.32 7.22 2okwE1 LYS 101 H 0.07 0.38 0.23 -0.55 8.42 8.55 2okwE1 LYS 101 HA 0.03 0.01 0.39 -0.75 4.32 3.99 2okwE1 LYS 101 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 2okwE1 LYS 101 HB3 0.05 -0.06 0.18 -0.04 1.79 1.91 2okwE1 LYS 101 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 2okwE1 LYS 101 HG3 0.00 -0.01 0.09 -0.04 1.46 1.50 2okwE1 LYS 101 HD2 0.00 -0.00 0.03 -0.04 1.69 1.69 2okwE1 LYS 101 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2okwE1 LYS 101 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 2okwE1 LYS 101 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2okwE1 ASP 102 H 0.01 0.12 0.22 -0.55 8.40 8.21 2okwE1 ASP 102 HA -0.00 0.01 0.39 -0.75 4.63 4.27 2okwE1 ASP 102 HB2 0.02 0.18 0.01 -0.04 2.71 2.88 2okwE1 ASP 102 HB3 0.01 -0.03 0.24 -0.04 2.70 2.87 2okwE1 ASP 103 H -0.00 0.49 -0.24 -0.55 8.40 8.11 2okwE1 ASP 103 HA -0.07 0.05 0.74 -0.75 4.63 4.59 2okwE1 ASP 103 HB2 0.03 0.10 -0.28 -0.04 2.71 2.52 2okwE1 ASP 103 HB3 -0.02 0.09 0.02 -0.04 2.70 2.75 2okwE1 GLY 104 H -0.78 -0.17 0.18 -0.55 8.43 7.11 2okwE1 GLY 104 HA2 -0.49 0.18 0.41 -0.51 4.01 3.60 2okwE1 GLY 104 HA3 -1.87 -0.06 0.18 -0.51 4.01 1.75 2okwE1 ASN 105 H -0.35 0.35 0.35 -0.55 8.53 8.33 2okwE1 ASN 105 HA -0.01 0.23 1.03 -0.75 4.76 5.26 2okwE1 ASN 105 HB2 -0.56 0.06 -0.02 -0.04 2.88 2.33 2okwE1 ASN 105 HB3 -0.17 -0.01 -0.05 -0.04 2.79 2.52 2okwE1 ASN 105 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2okwE1 ASN 105 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 2okwE1 TYR 106 H 0.04 0.57 0.41 -0.55 8.29 8.76 2okwE1 TYR 106 HA 0.15 0.24 1.03 -0.75 4.56 5.22 2okwE1 TYR 106 HB2 0.07 -0.05 0.11 -0.04 3.06 3.15 2okwE1 TYR 106 HB3 0.08 0.04 -0.11 -0.04 2.98 2.95 2okwE1 TYR 106 HD2 0.26 0.04 -0.14 -0.04 7.15 7.27 2okwE1 TYR 106 HE2 -0.18 0.07 -0.19 -0.04 6.85 6.51 2okwE1 LYS 107 H 0.11 0.71 0.42 -0.55 8.42 9.11 2okwE1 LYS 107 HA -0.01 0.27 1.15 -0.75 4.32 4.98 2okwE1 LYS 107 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2okwE1 LYS 107 HB3 0.02 -0.05 0.22 -0.04 1.79 1.94 2okwE1 LYS 107 HG2 0.01 0.03 -0.07 -0.04 1.46 1.39 2okwE1 LYS 107 HG3 -0.01 0.09 0.16 -0.04 1.46 1.67 2okwE1 LYS 107 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.60 2okwE1 LYS 107 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2okwE1 LYS 107 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 2okwE1 LYS 107 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2okwE1 THR 108 H 0.03 0.69 0.36 -0.55 8.28 8.82 2okwE1 THR 108 HA 0.01 0.35 1.30 -0.75 4.39 5.30 2okwE1 THR 108 HB 0.04 0.08 0.02 -0.04 4.32 4.42 2okwE1 THR 108 HG23 0.03 -0.04 -0.24 -0.04 1.22 0.92 2okwE1 ARG 109 H 0.02 0.53 0.41 -0.55 8.46 8.86 2okwE1 ARG 109 HA 0.06 0.19 0.99 -0.75 4.34 4.83 2okwE1 ARG 109 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 2okwE1 ARG 109 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 2okwE1 ARG 109 HG2 0.05 0.04 -0.22 -0.04 1.67 1.50 2okwE1 ARG 109 HG3 0.06 0.02 0.04 -0.04 1.67 1.75 2okwE1 ARG 109 HD2 0.03 -0.03 -0.02 -0.04 3.22 3.16 2okwE1 ARG 109 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 2okwE1 ALA 110 H 0.09 0.59 0.37 -0.55 8.40 8.90 2okwE1 ALA 110 HA 0.05 0.35 1.20 -0.75 4.34 5.19 2okwE1 ALA 110 HB3 0.09 -0.03 -0.06 -0.04 1.41 1.37 2okwE1 GLU 111 H 0.04 0.54 0.39 -0.55 8.60 9.02 2okwE1 GLU 111 HA 0.05 0.23 1.10 -0.75 4.29 4.93 2okwE1 GLU 111 HB2 0.02 -0.05 0.23 -0.04 2.09 2.24 2okwE1 GLU 111 HB3 0.01 0.05 0.03 -0.04 1.99 2.05 2okwE1 GLU 111 HG2 0.05 0.06 -0.09 -0.04 2.34 2.31 2okwE1 GLU 111 HG3 0.03 -0.03 -0.07 -0.04 2.34 2.23 2okwE1 VAL 112 H -0.09 0.78 0.36 -0.55 8.24 8.75 2okwE1 VAL 112 HA -0.10 0.41 1.16 -0.75 4.13 4.83 2okwE1 VAL 112 HB -0.95 -0.07 0.16 -0.04 2.12 1.21 2okwE1 VAL 112 HG13 -0.21 -0.02 -0.17 -0.04 0.97 0.53 2okwE1 VAL 112 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 2okwE1 LYS 113 H -0.11 0.63 0.35 -0.55 8.42 8.74 2okwE1 LYS 113 HA -0.07 0.03 0.57 -0.75 4.32 4.09 2okwE1 LYS 113 HB2 0.03 0.15 0.03 -0.04 1.87 2.04 2okwE1 LYS 113 HB3 -0.03 0.09 -0.24 -0.04 1.79 1.57 2okwE1 LYS 113 HG2 -0.02 -0.06 -0.17 -0.04 1.46 1.17 2okwE1 LYS 113 HG3 0.00 0.01 -0.37 -0.04 1.46 1.06 2okwE1 LYS 113 HD2 0.02 0.05 -0.03 -0.04 1.69 1.69 2okwE1 LYS 113 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2okwE1 LYS 113 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2okwE1 LYS 113 HE3 0.01 -0.03 -0.09 -0.04 2.99 2.83 2okwE1 PHE 114 H 0.21 0.42 0.24 -0.55 8.34 8.66 2okwE1 PHE 114 HA -0.02 0.19 0.69 -0.75 4.62 4.72 2okwE1 PHE 114 HB2 -0.05 -0.01 0.21 -0.04 3.15 3.26 2okwE1 PHE 114 HB3 -0.05 0.08 -0.06 -0.04 3.06 3.00 2okwE1 PHE 114 HD2 -0.06 -0.00 -0.18 -0.04 7.28 6.99 2okwE1 PHE 114 HE2 -0.27 0.04 -0.10 -0.04 7.38 7.02 2okwE1 PHE 114 HZ -0.91 0.07 -0.11 -0.04 7.32 6.34 2okwE1 GLU 115 H 0.09 0.84 0.15 -0.55 8.60 9.14 2okwE1 GLU 115 HA 0.05 0.09 0.73 -0.75 4.29 4.42 2okwE1 GLU 115 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 2okwE1 GLU 115 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 2okwE1 GLU 115 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2okwE1 GLU 115 HG3 0.02 0.11 -0.34 -0.04 2.34 2.09 2okwE1 GLY 116 H 0.06 0.19 -0.00 -0.55 8.43 8.13 2okwE1 GLY 116 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2okwE1 GLY 116 HA3 0.04 0.05 0.64 -0.51 4.01 4.23 2okwE1 ASP 117 H 0.04 0.13 0.21 -0.55 8.40 8.24 2okwE1 ASP 117 HA 0.07 0.15 0.60 -0.75 4.63 4.69 2okwE1 ASP 117 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2okwE1 ASP 117 HB3 0.04 0.04 0.20 -0.04 2.70 2.93 2okwE1 THR 118 H 0.10 0.24 -0.36 -0.55 8.28 7.71 2okwE1 THR 118 HA 0.05 0.34 1.00 -0.75 4.39 5.03 2okwE1 THR 118 HB 0.02 0.05 0.04 -0.04 4.32 4.39 2okwE1 THR 118 HG23 -0.02 0.02 -0.41 -0.04 1.22 0.77 2okwE1 LEU 119 H -0.10 0.63 0.27 -0.55 8.37 8.64 2okwE1 LEU 119 HA -0.63 0.06 0.55 -0.75 4.35 3.58 2okwE1 LEU 119 HB2 -0.51 0.02 0.02 -0.04 1.64 1.12 2okwE1 LEU 119 HB3 0.06 -0.00 0.15 -0.04 1.64 1.80 2okwE1 LEU 119 HG 0.01 -0.04 -0.14 -0.04 1.64 1.43 2okwE1 LEU 119 HD13 0.03 0.01 -0.37 -0.04 0.93 0.56 2okwE1 LEU 119 HD23 -0.60 0.01 -0.22 -0.04 0.89 0.04 2okwE1 VAL 120 H -0.14 0.77 0.37 -0.55 8.24 8.70 2okwE1 VAL 120 HA -0.02 0.27 1.18 -0.75 4.13 4.80 2okwE1 VAL 120 HB -0.02 0.03 0.11 -0.04 2.12 2.20 2okwE1 VAL 120 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 2okwE1 VAL 120 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 2okwE1 ASN 121 H 0.02 0.64 0.40 -0.55 8.53 9.04 2okwE1 ASN 121 HA 0.01 0.25 1.01 -0.75 4.76 5.27 2okwE1 ASN 121 HB2 0.06 -0.02 0.01 -0.04 2.88 2.89 2okwE1 ASN 121 HB3 0.08 -0.05 0.27 -0.04 2.79 3.06 2okwE1 ASN 121 HD21 0.10 0.17 -0.14 -0.04 7.03 7.12 2okwE1 ASN 121 HD22 0.11 0.26 -0.04 -0.04 7.74 8.03 2okwE1 ARG 122 H 0.02 0.61 0.30 -0.55 8.46 8.83 2okwE1 ARG 122 HA 0.03 0.18 1.09 -0.75 4.34 4.89 2okwE1 ARG 122 HB2 0.01 -0.00 0.27 -0.04 1.90 2.14 2okwE1 ARG 122 HB3 0.01 0.00 0.09 -0.04 1.80 1.86 2okwE1 ARG 122 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.61 2okwE1 ARG 122 HG3 0.01 -0.00 -0.17 -0.04 1.67 1.46 2okwE1 ARG 122 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2okwE1 ARG 122 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2okwE1 ILE 123 H 0.02 0.85 0.49 -0.55 8.25 9.06 2okwE1 ILE 123 HA 0.02 0.29 1.27 -0.75 4.18 5.02 2okwE1 ILE 123 HB 0.01 -0.13 -0.05 -0.04 1.89 1.68 2okwE1 ILE 123 HG12 0.06 0.09 -0.23 -0.04 1.49 1.37 2okwE1 ILE 123 HG13 0.05 -0.16 -0.58 -0.04 1.21 0.48 2okwE1 ILE 123 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2okwE1 ILE 123 HD13 0.06 -0.00 -0.28 -0.04 0.88 0.62 2okwE1 GLU 124 H 0.00 0.54 0.40 -0.55 8.60 9.00 2okwE1 GLU 124 HA -0.06 0.18 0.96 -0.75 4.29 4.62 2okwE1 GLU 124 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2okwE1 GLU 124 HB3 -0.01 0.04 0.28 -0.04 1.99 2.27 2okwE1 GLU 124 HG2 -0.03 -0.01 -0.22 -0.04 2.34 2.04 2okwE1 GLU 124 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2okwE1 LEU 125 H -0.13 0.70 0.42 -0.55 8.37 8.80 2okwE1 LEU 125 HA -0.05 0.31 1.15 -0.75 4.35 5.00 2okwE1 LEU 125 HB2 -0.11 0.02 -0.21 -0.04 1.64 1.30 2okwE1 LEU 125 HB3 -0.21 -0.05 -0.03 -0.04 1.64 1.32 2okwE1 LEU 125 HG -0.18 0.01 -0.13 -0.04 1.64 1.30 2okwE1 LEU 125 HD13 -0.39 0.00 -0.20 -0.04 0.93 0.30 2okwE1 LEU 125 HD23 -0.28 -0.02 -0.48 -0.04 0.89 0.08 2okwE1 LYS 126 H -0.01 0.62 0.37 -0.55 8.42 8.85 2okwE1 LYS 126 HA -0.00 0.26 1.11 -0.75 4.32 4.93 2okwE1 LYS 126 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.79 2okwE1 LYS 126 HB3 0.02 0.00 0.21 -0.04 1.79 1.98 2okwE1 LYS 126 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.40 2okwE1 LYS 126 HG3 0.06 -0.06 -0.18 -0.04 1.46 1.24 2okwE1 LYS 126 HD2 0.03 0.22 0.25 -0.04 1.69 2.15 2okwE1 LYS 126 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 2okwE1 LYS 126 HE2 0.05 -0.04 -0.04 -0.04 2.99 2.91 2okwE1 LYS 126 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2okwE1 GLY 127 H 0.10 0.83 0.52 -0.55 8.43 9.33 2okwE1 GLY 127 HA2 0.42 0.46 1.26 -0.51 4.01 5.64 2okwE1 GLY 127 HA3 0.41 -0.07 0.40 -0.51 4.01 4.24 2okwE1 ILE 128 H 0.26 0.51 0.38 -0.55 8.25 8.85 2okwE1 ILE 128 HA 0.19 0.06 1.06 -0.75 4.18 4.74 2okwE1 ILE 128 HB 0.06 -0.02 0.12 -0.04 1.89 2.01 2okwE1 ILE 128 HG12 0.06 0.05 0.05 -0.04 1.49 1.62 2okwE1 ILE 128 HG13 0.02 -0.01 -0.15 -0.04 1.21 1.03 2okwE1 ILE 128 HG23 0.08 0.01 -0.20 -0.04 0.93 0.77 2okwE1 ILE 128 HD13 0.03 0.02 -0.05 -0.04 0.88 0.84 2okwE1 ASP 129 H 0.08 0.16 0.20 -0.55 8.40 8.30 2okwE1 ASP 129 HA 0.03 0.08 0.36 -0.75 4.63 4.35 2okwE1 ASP 129 HB2 -0.08 0.13 0.01 -0.04 2.71 2.73 2okwE1 ASP 129 HB3 -0.04 0.03 0.17 -0.04 2.70 2.82 2okwE1 PHE 130 H 0.26 0.03 -0.17 -0.55 8.34 7.91 2okwE1 PHE 130 HA -0.02 -0.01 0.78 -0.75 4.62 4.61 2okwE1 PHE 130 HB2 -0.01 0.03 -0.05 -0.04 3.15 3.08 2okwE1 PHE 130 HB3 -0.07 0.01 -0.03 -0.04 3.06 2.93 2okwE1 PHE 130 HD2 -0.07 -0.09 -0.11 -0.04 7.28 6.97 2okwE1 PHE 130 HE2 -0.30 0.10 -0.09 -0.04 7.38 7.05 2okwE1 PHE 130 HZ -0.46 0.06 -0.35 -0.04 7.32 6.53 2okwE1 LYS 131 H 0.11 0.05 0.21 -0.55 8.42 8.24 2okwE1 LYS 131 HA 0.04 0.17 0.66 -0.75 4.32 4.44 2okwE1 LYS 131 HB2 0.03 -0.13 0.22 -0.04 1.87 1.95 2okwE1 LYS 131 HB3 0.02 -0.01 -0.01 -0.04 1.79 1.75 2okwE1 LYS 131 HG2 -0.00 0.01 0.11 -0.04 1.46 1.54 2okwE1 LYS 131 HG3 0.01 0.12 0.10 -0.04 1.46 1.65 2okwE1 LYS 131 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2okwE1 LYS 131 HD3 0.01 0.01 -0.06 -0.04 1.68 1.61 2okwE1 LYS 131 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 2okwE1 LYS 131 HE3 -0.00 0.04 0.02 -0.04 2.99 3.01 2okwE1 GLU 132 H 0.04 0.22 0.17 -0.55 8.60 8.48 2okwE1 GLU 132 HA 0.01 0.10 0.31 -0.75 4.29 3.96 2okwE1 GLU 132 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 2okwE1 GLU 132 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2okwE1 GLU 132 HG2 0.01 0.05 -0.13 -0.04 2.34 2.23 2okwE1 GLU 132 HG3 0.03 0.04 0.06 -0.04 2.34 2.42 2okwE1 ASP 133 H 0.01 -0.01 -0.34 -0.55 8.40 7.52 2okwE1 ASP 133 HA -0.01 0.30 0.75 -0.75 4.63 4.92 2okwE1 ASP 133 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 2okwE1 ASP 133 HB3 0.00 0.00 -0.03 -0.04 2.70 2.64 2okwE1 GLY 134 H -0.01 0.53 -0.46 -0.55 8.43 7.95 2okwE1 GLY 134 HA2 0.00 0.18 0.48 -0.51 4.01 4.16 2okwE1 GLY 134 HA3 0.01 -0.09 0.38 -0.51 4.01 3.80 2okwE1 ASN 135 H -0.01 0.19 0.12 -0.55 8.53 8.28 2okwE1 ASN 135 HA -0.03 0.18 0.36 -0.75 4.76 4.52 2okwE1 ASN 135 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 2okwE1 ASN 135 HB3 -0.02 -0.00 -0.06 -0.04 2.79 2.67 2okwE1 ASN 135 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2okwE1 ASN 135 HD22 0.04 0.03 -0.00 -0.04 7.74 7.76 2okwE1 ILE 136 H -0.09 -0.00 -0.22 -0.55 8.25 7.39 2okwE1 ILE 136 HA -0.32 0.15 0.57 -0.75 4.18 3.83 2okwE1 ILE 136 HB -0.23 -0.17 0.14 -0.04 1.89 1.60 2okwE1 ILE 136 HG12 -0.11 -0.10 0.04 -0.04 1.49 1.28 2okwE1 ILE 136 HG13 -0.21 0.05 -0.02 -0.04 1.21 0.98 2okwE1 ILE 136 HG23 -0.71 0.04 -0.11 -0.04 0.93 0.11 2okwE1 ILE 136 HD13 -0.57 0.03 -0.14 -0.04 0.88 0.16 2okwE1 LEU 137 H -0.19 0.03 -0.01 -0.55 8.37 7.65 2okwE1 LEU 137 HA -0.41 0.26 0.39 -0.75 4.35 3.84 2okwE1 LEU 137 HB2 -0.09 0.15 0.01 -0.04 1.64 1.66 2okwE1 LEU 137 HB3 -0.17 0.10 0.09 -0.04 1.64 1.62 2okwE1 LEU 137 HG -0.19 -0.20 -0.06 -0.04 1.64 1.14 2okwE1 LEU 137 HD13 0.02 -0.02 -0.32 -0.04 0.93 0.57 2okwE1 LEU 137 HD23 -0.37 0.03 -0.07 -0.04 0.89 0.44 2okwE1 GLY 138 H -0.15 -0.05 -0.96 -0.55 8.43 6.72 2okwE1 GLY 138 HA2 -0.03 0.16 0.64 -0.51 4.01 4.28 2okwE1 GLY 138 HA3 -0.04 0.11 0.12 -0.51 4.01 3.68 2okwE1 HIS 139 H -0.36 0.53 -0.39 -0.55 8.41 7.64 2okwE1 HIS 139 HA -0.08 -0.04 0.35 -0.75 4.63 4.11 2okwE1 HIS 139 HB2 -0.06 0.12 -0.22 -0.04 3.26 3.06 2okwE1 HIS 139 HB3 -0.05 -0.07 0.12 -0.04 3.20 3.17 2okwE1 HIS 139 HD2 -0.11 0.05 -0.21 -0.04 6.97 6.65 2okwE1 HIS 139 HE1 -0.26 0.17 -0.47 -0.04 7.75 7.15 2okwE1 LYS 140 H -0.04 0.52 0.07 -0.55 8.42 8.41 2okwE1 LYS 140 HA 0.03 0.26 0.87 -0.75 4.32 4.73 2okwE1 LYS 140 HB2 -0.01 -0.11 0.06 -0.04 1.87 1.77 2okwE1 LYS 140 HB3 0.01 -0.15 0.15 -0.04 1.79 1.77 2okwE1 LYS 140 HG2 0.01 0.12 -0.18 -0.04 1.46 1.37 2okwE1 LYS 140 HG3 -0.01 0.05 -0.40 -0.04 1.46 1.06 2okwE1 LYS 140 HD2 -0.00 -0.15 -0.21 -0.04 1.69 1.29 2okwE1 LYS 140 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 2okwE1 LYS 140 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2okwE1 LYS 140 HE3 -0.01 0.17 -0.22 -0.04 2.99 2.88 2okwE1 LEU 141 H 0.02 0.12 -0.08 -0.55 8.37 7.87 2okwE1 LEU 141 HA 0.04 0.11 0.87 -0.75 4.35 4.61 2okwE1 LEU 141 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2okwE1 LEU 141 HB3 0.02 0.13 -0.02 -0.04 1.64 1.73 2okwE1 LEU 141 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 2okwE1 LEU 141 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.52 2okwE1 LEU 141 HD23 0.06 -0.01 -0.23 -0.04 0.89 0.66 2okwE1 GLU 142 H 0.07 0.59 0.21 -0.55 8.60 8.92 2okwE1 GLU 142 HA 0.10 0.05 0.38 -0.75 4.29 4.07 2okwE1 GLU 142 HB2 0.08 -0.05 -0.03 -0.04 2.09 2.04 2okwE1 GLU 142 HB3 0.08 0.00 -0.07 -0.04 1.99 1.97 2okwE1 GLU 142 HG2 0.06 -0.01 -0.19 -0.04 2.34 2.16 2okwE1 GLU 142 HG3 0.06 0.08 -0.52 -0.04 2.34 1.91 2okwE1 TYR 143 H 0.21 0.15 0.09 -0.55 8.29 8.18 2okwE1 TYR 143 HA 0.10 0.09 0.61 -0.75 4.56 4.60 2okwE1 TYR 143 HB2 0.05 0.03 0.13 -0.04 3.06 3.23 2okwE1 TYR 143 HB3 0.04 -0.01 0.24 -0.04 2.98 3.21 2okwE1 TYR 143 HD2 0.07 -0.01 0.01 -0.04 7.15 7.18 2okwE1 TYR 143 HE2 -0.02 -0.07 -0.15 -0.04 6.85 6.56 2okwE1 ASN 144 H 0.05 0.52 0.05 -0.55 8.53 8.60 2okwE1 ASN 144 HA -0.04 0.10 0.50 -0.75 4.76 4.55 2okwE1 ASN 144 HB2 0.06 -0.08 0.15 -0.04 2.88 2.97 2okwE1 ASN 144 HB3 0.06 0.15 -0.10 -0.04 2.79 2.85 2okwE1 ASN 144 HD21 0.06 -0.01 -0.13 -0.04 7.03 6.90 2okwE1 ASN 144 HD22 0.06 0.06 -0.14 -0.04 7.74 7.67 2okwE1 TYR 145 H 0.12 0.26 0.17 -0.55 8.29 8.30 2okwE1 TYR 145 HA 0.11 0.02 0.65 -0.75 4.56 4.58 2okwE1 TYR 145 HB2 0.01 -0.08 -0.50 -0.04 3.06 2.46 2okwE1 TYR 145 HB3 0.05 0.16 -0.02 -0.04 2.98 3.13 2okwE1 TYR 145 HD2 0.13 0.17 -0.04 -0.04 7.15 7.37 2okwE1 TYR 145 HE2 0.10 0.12 -0.03 -0.04 6.85 6.99 2okwE1 ASN 146 H -0.03 0.12 0.17 -0.55 8.53 8.24 2okwE1 ASN 146 HA 0.03 0.12 0.81 -0.75 4.76 4.98 2okwE1 ASN 146 HB2 -0.19 0.02 0.14 -0.04 2.88 2.81 2okwE1 ASN 146 HB3 -0.19 0.04 0.20 -0.04 2.79 2.80 2okwE1 ASN 146 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2okwE1 ASN 146 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2okwE1 SER 147 H -0.06 0.05 0.23 -0.55 8.46 8.13 2okwE1 SER 147 HA 0.11 0.30 0.78 -0.75 4.49 4.92 2okwE1 SER 147 HB2 -0.05 -0.07 0.10 -0.04 3.95 3.90 2okwE1 SER 147 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2okwE1 HIS 148 H 0.11 0.59 0.39 -0.55 8.41 8.96 2okwE1 HIS 148 HA -0.01 0.09 0.74 -0.75 4.63 4.70 2okwE1 HIS 148 HB2 0.01 -0.01 -0.06 -0.04 3.26 3.17 2okwE1 HIS 148 HB3 0.01 0.01 -0.03 -0.04 3.20 3.14 2okwE1 HIS 148 HD2 -0.00 0.12 0.16 -0.04 6.97 7.20 2okwE1 HIS 148 HE1 -0.26 -0.16 0.01 -0.04 7.75 7.29 2okwE1 ASN 149 H 0.02 0.18 0.17 -0.55 8.53 8.35 2okwE1 ASN 149 HA -0.06 0.27 0.92 -0.75 4.76 5.13 2okwE1 ASN 149 HB2 -0.23 -0.01 0.13 -0.04 2.88 2.73 2okwE1 ASN 149 HB3 -0.74 0.01 -0.08 -0.04 2.79 1.94 2okwE1 ASN 149 HD21 -0.11 0.01 -0.06 -0.04 7.03 6.84 2okwE1 ASN 149 HD22 -0.12 0.01 -0.00 -0.04 7.74 7.58 2okwE1 VAL 150 H -0.17 0.71 0.30 -0.55 8.24 8.53 2okwE1 VAL 150 HA -0.29 0.10 0.72 -0.75 4.13 3.91 2okwE1 VAL 150 HB -0.23 -0.09 0.19 -0.04 2.12 1.96 2okwE1 VAL 150 HG13 -0.40 0.01 -0.22 -0.04 0.97 0.31 2okwE1 VAL 150 HG23 -0.51 0.04 -0.12 -0.04 0.95 0.32 2okwE1 TYR 151 H 0.09 0.22 0.14 -0.55 8.29 8.19 2okwE1 TYR 151 HA 0.00 0.20 0.94 -0.75 4.56 4.95 2okwE1 TYR 151 HB2 0.02 0.04 0.23 -0.04 3.06 3.31 2okwE1 TYR 151 HB3 0.00 0.04 0.04 -0.04 2.98 3.02 2okwE1 TYR 151 HD2 0.02 0.08 -0.01 -0.04 7.15 7.20 2okwE1 TYR 151 HE2 -0.12 -0.01 -0.04 -0.04 6.85 6.64 2okwE1 ILE 152 H -0.14 0.71 0.45 -0.55 8.25 8.72 2okwE1 ILE 152 HA -0.01 0.25 1.06 -0.75 4.18 4.73 2okwE1 ILE 152 HB -0.55 0.01 0.05 -0.04 1.89 1.36 2okwE1 ILE 152 HG12 0.05 0.02 -0.22 -0.04 1.49 1.30 2okwE1 ILE 152 HG13 -0.10 -0.03 -0.31 -0.04 1.21 0.73 2okwE1 ILE 152 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2okwE1 ILE 152 HD13 0.25 -0.01 -0.14 -0.04 0.88 0.93 2okwE1 MET 153 H -0.01 0.64 0.39 -0.55 8.47 8.94 2okwE1 MET 153 HA 0.02 0.13 0.90 -0.75 4.52 4.82 2okwE1 MET 153 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2okwE1 MET 153 HB3 0.01 0.02 0.08 -0.04 2.03 2.10 2okwE1 MET 153 HG2 0.04 0.01 -0.09 -0.04 2.63 2.55 2okwE1 MET 153 HG3 0.05 -0.00 -0.32 -0.04 2.56 2.25 2okwE1 MET 153 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 2okwE1 ALA 154 H 0.01 0.16 0.14 -0.55 8.40 8.17 2okwE1 ALA 154 HA -0.09 0.15 0.57 -0.75 4.34 4.22 2okwE1 ALA 154 HB3 0.00 0.07 0.10 -0.04 1.41 1.54 2okwE1 ASP 155 H -0.12 1.08 0.29 -0.55 8.40 9.10 2okwE1 ASP 155 HA -0.03 0.12 0.80 -0.75 4.63 4.77 2okwE1 ASP 155 HB2 -0.07 0.02 -0.34 -0.04 2.71 2.28 2okwE1 ASP 155 HB3 -0.10 -0.04 -0.38 -0.04 2.70 2.14 2okwE1 LYS 156 H -0.01 0.22 -0.12 -0.55 8.42 7.96 2okwE1 LYS 156 HA 0.00 0.12 0.34 -0.75 4.32 4.02 2okwE1 LYS 156 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 2okwE1 LYS 156 HB3 0.01 0.06 -0.01 -0.04 1.79 1.81 2okwE1 LYS 156 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2okwE1 LYS 156 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2okwE1 LYS 156 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 2okwE1 LYS 156 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 2okwE1 LYS 156 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2okwE1 LYS 156 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2okwE1 GLN 157 H 0.00 0.06 -0.10 -0.55 8.47 7.88 2okwE1 GLN 157 HA 0.01 0.08 0.37 -0.75 4.36 4.07 2okwE1 GLN 157 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 2okwE1 GLN 157 HB3 0.01 -0.01 0.03 -0.04 2.02 2.00 2okwE1 GLN 157 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2okwE1 GLN 157 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 2okwE1 GLN 157 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 2okwE1 GLN 157 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 2okwE1 LYS 158 H -0.00 0.04 -0.24 -0.55 8.42 7.66 2okwE1 LYS 158 HA 0.02 0.15 0.59 -0.75 4.32 4.33 2okwE1 LYS 158 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 2okwE1 LYS 158 HB3 0.02 0.06 0.10 -0.04 1.79 1.93 2okwE1 LYS 158 HG2 0.02 0.04 -0.07 -0.04 1.46 1.42 2okwE1 LYS 158 HG3 0.01 -0.12 -0.07 -0.04 1.46 1.24 2okwE1 LYS 158 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2okwE1 LYS 158 HD3 0.02 0.04 -0.04 -0.04 1.68 1.66 2okwE1 LYS 158 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.92 2okwE1 LYS 158 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2okwE1 ASN 159 H 0.01 0.37 -0.81 -0.55 8.53 7.55 2okwE1 ASN 159 HA 0.02 -0.04 0.33 -0.75 4.76 4.31 2okwE1 ASN 159 HB2 0.04 -0.00 0.04 -0.04 2.88 2.91 2okwE1 ASN 159 HB3 0.06 0.09 -0.05 -0.04 2.79 2.84 2okwE1 ASN 159 HD21 0.07 -0.05 0.04 -0.04 7.03 7.06 2okwE1 ASN 159 HD22 0.08 0.08 0.08 -0.04 7.74 7.94 2okwE1 GLY 160 H -0.06 0.43 -0.16 -0.55 8.43 8.09 2okwE1 GLY 160 HA2 -0.22 0.09 0.65 -0.51 4.01 4.03 2okwE1 GLY 160 HA3 -0.17 0.34 0.56 -0.51 4.01 4.22 2okwE1 ILE 161 H -0.49 0.54 0.38 -0.55 8.25 8.12 2okwE1 ILE 161 HA -0.25 0.12 1.10 -0.75 4.18 4.40 2okwE1 ILE 161 HB -0.27 0.03 0.01 -0.04 1.89 1.62 2okwE1 ILE 161 HG12 -1.23 0.04 -0.01 -0.04 1.49 0.25 2okwE1 ILE 161 HG13 -0.35 -0.06 -0.13 -0.04 1.21 0.62 2okwE1 ILE 161 HG23 -0.62 -0.01 -0.23 -0.04 0.93 0.02 2okwE1 ILE 161 HD13 -0.55 -0.01 -0.16 -0.04 0.88 0.11 2okwE1 LYS 162 H -0.08 0.81 0.37 -0.55 8.42 8.96 2okwE1 LYS 162 HA 0.01 0.31 1.08 -0.75 4.32 4.97 2okwE1 LYS 162 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 2okwE1 LYS 162 HB3 0.04 -0.03 0.00 -0.04 1.79 1.77 2okwE1 LYS 162 HG2 0.03 0.07 0.07 -0.04 1.46 1.59 2okwE1 LYS 162 HG3 -0.01 -0.03 -0.16 -0.04 1.46 1.21 2okwE1 LYS 162 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2okwE1 LYS 162 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 2okwE1 LYS 162 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2okwE1 LYS 162 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2okwE1 VAL 163 H 0.10 0.76 0.34 -0.55 8.24 8.89 2okwE1 VAL 163 HA 0.12 0.34 1.04 -0.75 4.13 4.87 2okwE1 VAL 163 HB 0.22 -0.06 0.01 -0.04 2.12 2.24 2okwE1 VAL 163 HG13 0.19 0.03 -0.22 -0.04 0.97 0.92 2okwE1 VAL 163 HG23 0.08 -0.00 -0.35 -0.04 0.95 0.64 2okwE1 ASN 164 H 0.18 0.35 0.21 -0.55 8.53 8.72 2okwE1 ASN 164 HA -0.01 0.32 1.11 -0.75 4.76 5.41 2okwE1 ASN 164 HB2 0.07 -0.03 0.19 -0.04 2.88 3.07 2okwE1 ASN 164 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 2okwE1 ASN 164 HD21 0.15 0.00 -0.06 -0.04 7.03 7.08 2okwE1 ASN 164 HD22 0.10 -0.00 -0.03 -0.04 7.74 7.77 2okwE1 PHE 165 H -0.32 0.46 0.30 -0.55 8.34 8.23 2okwE1 PHE 165 HA -0.01 0.14 0.82 -0.75 4.62 4.82 2okwE1 PHE 165 HB2 -0.04 0.04 0.09 -0.04 3.15 3.21 2okwE1 PHE 165 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.99 2okwE1 PHE 165 HD2 -0.14 -0.03 -0.35 -0.04 7.28 6.72 2okwE1 PHE 165 HE2 -0.25 0.02 -0.20 -0.04 7.38 6.91 2okwE1 PHE 165 HZ -0.06 0.04 -0.17 -0.04 7.32 7.08 2okwE1 LYS 166 H 0.11 0.22 0.21 -0.55 8.42 8.41 2okwE1 LYS 166 HA -0.16 0.24 1.19 -0.75 4.32 4.84 2okwE1 LYS 166 HB2 0.01 0.00 0.12 -0.04 1.87 1.96 2okwE1 LYS 166 HB3 -0.04 -0.01 -0.06 -0.04 1.79 1.64 2okwE1 LYS 166 HG2 -0.11 0.02 -0.08 -0.04 1.46 1.25 2okwE1 LYS 166 HG3 -0.05 -0.01 -0.12 -0.04 1.46 1.24 2okwE1 LYS 166 HD2 -0.02 0.01 -0.02 -0.04 1.69 1.62 2okwE1 LYS 166 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.53 2okwE1 LYS 166 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2okwE1 LYS 166 HE3 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2okwE1 ILE 167 H -0.15 0.58 0.30 -0.55 8.25 8.42 2okwE1 ILE 167 HA -0.36 0.18 0.88 -0.75 4.18 4.12 2okwE1 ILE 167 HB -0.23 0.01 0.13 -0.04 1.89 1.76 2okwE1 ILE 167 HG12 -0.49 -0.03 -0.21 -0.04 1.49 0.71 2okwE1 ILE 167 HG13 -0.32 -0.01 -0.10 -0.04 1.21 0.73 2okwE1 ILE 167 HG23 -0.75 -0.00 -0.25 -0.04 0.93 -0.10 2okwE1 ILE 167 HD13 -0.53 0.03 -0.14 -0.04 0.88 0.20 2okwE1 ARG 168 H 0.11 0.24 0.09 -0.55 8.46 8.35 2okwE1 ARG 168 HA -0.07 0.19 0.86 -0.75 4.34 4.56 2okwE1 ARG 168 HB2 -0.00 0.00 0.01 -0.04 1.90 1.86 2okwE1 ARG 168 HB3 -0.00 -0.01 -0.09 -0.04 1.80 1.65 2okwE1 ARG 168 HG2 0.02 0.01 -0.10 -0.04 1.67 1.56 2okwE1 ARG 168 HG3 0.10 -0.04 -0.03 -0.04 1.67 1.66 2okwE1 ARG 168 HD2 -0.00 0.01 0.09 -0.04 3.22 3.27 2okwE1 ARG 168 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2okwE1 HIS 169 H -0.01 0.74 0.18 -0.55 8.41 8.78 2okwE1 HIS 169 HA -0.06 0.10 0.67 -0.75 4.63 4.58 2okwE1 HIS 169 HB2 0.06 -0.04 0.15 -0.04 3.26 3.40 2okwE1 HIS 169 HB3 0.03 0.04 -0.04 -0.04 3.20 3.19 2okwE1 HIS 169 HD2 0.28 0.03 -0.14 -0.04 6.97 7.10 2okwE1 HIS 169 HE1 0.19 0.17 -0.19 -0.04 7.75 7.88 2okwE1 ASN 170 H 0.06 0.16 0.14 -0.55 8.53 8.34 2okwE1 ASN 170 HA 0.05 0.15 0.52 -0.75 4.76 4.72 2okwE1 ASN 170 HB2 0.05 -0.07 0.08 -0.04 2.88 2.90 2okwE1 ASN 170 HB3 0.04 0.11 -0.02 -0.04 2.79 2.88 2okwE1 ASN 170 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2okwE1 ASN 170 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.67 2okwE1 ILE 171 H 0.04 0.74 0.19 -0.55 8.25 8.68 2okwE1 ILE 171 HA 0.05 0.19 0.76 -0.75 4.18 4.42 2okwE1 ILE 171 HB 0.03 -0.20 -0.08 -0.04 1.89 1.60 2okwE1 ILE 171 HG12 0.05 0.04 -0.18 -0.04 1.49 1.35 2okwE1 ILE 171 HG13 0.06 0.03 -0.29 -0.04 1.21 0.97 2okwE1 ILE 171 HG23 0.03 -0.03 -0.00 -0.04 0.93 0.88 2okwE1 ILE 171 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 2okwE1 GLU 172 H 0.03 0.75 0.28 -0.55 8.60 9.12 2okwE1 GLU 172 HA 0.04 0.05 0.31 -0.75 4.29 3.93 2okwE1 GLU 172 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2okwE1 GLU 172 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 2okwE1 GLU 172 HG2 0.04 -0.06 -0.19 -0.04 2.34 2.09 2okwE1 GLU 172 HG3 0.04 0.40 -0.19 -0.04 2.34 2.55 2okwE1 ASP 173 H 0.02 0.04 -0.25 -0.55 8.40 7.66 2okwE1 ASP 173 HA 0.02 0.15 0.45 -0.75 4.63 4.49 2okwE1 ASP 173 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2okwE1 ASP 173 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 2okwE1 GLY 174 H 0.02 0.65 -0.43 -0.55 8.43 8.13 2okwE1 GLY 174 HA2 0.02 0.03 0.30 -0.51 4.01 3.85 2okwE1 GLY 174 HA3 0.02 0.15 0.78 -0.51 4.01 4.44 2okwE1 SER 175 H 0.02 -0.08 -0.14 -0.55 8.46 7.71 2okwE1 SER 175 HA 0.02 0.21 0.66 -0.75 4.49 4.62 2okwE1 SER 175 HB2 0.02 0.05 -0.03 -0.04 3.95 3.95 2okwE1 SER 175 HB3 0.02 -0.06 -0.01 -0.04 3.93 3.85 2okwE1 VAL 176 H 0.03 0.23 0.15 -0.55 8.24 8.10 2okwE1 VAL 176 HA 0.05 0.22 0.93 -0.75 4.13 4.57 2okwE1 VAL 176 HB 0.02 -0.03 -0.03 -0.04 2.12 2.04 2okwE1 VAL 176 HG13 0.02 -0.01 -0.38 -0.04 0.97 0.57 2okwE1 VAL 176 HG23 0.02 0.01 -0.33 -0.04 0.95 0.61 2okwE1 GLN 177 H 0.10 0.89 0.21 -0.55 8.47 9.12 2okwE1 GLN 177 HA 0.09 0.13 0.91 -0.75 4.36 4.73 2okwE1 GLN 177 HB2 0.10 -0.04 -0.03 -0.04 2.15 2.13 2okwE1 GLN 177 HB3 0.20 0.04 0.14 -0.04 2.02 2.36 2okwE1 GLN 177 HG2 0.15 -0.08 -0.11 -0.04 2.40 2.33 2okwE1 GLN 177 HG3 0.37 0.06 -0.32 -0.04 2.39 2.46 2okwE1 GLN 177 HE21 0.14 0.36 0.02 -0.04 6.97 7.45 2okwE1 GLN 177 HE22 0.25 0.32 0.03 -0.04 7.69 8.24 2okwE1 LEU 178 H 0.07 0.15 0.15 -0.55 8.37 8.20 2okwE1 LEU 178 HA 0.01 0.23 0.73 -0.75 4.35 4.57 2okwE1 LEU 178 HB2 0.02 -0.05 0.16 -0.04 1.64 1.74 2okwE1 LEU 178 HB3 -0.01 0.02 -0.01 -0.04 1.64 1.59 2okwE1 LEU 178 HG -0.00 0.03 -0.09 -0.04 1.64 1.54 2okwE1 LEU 178 HD13 0.02 -0.02 -0.18 -0.04 0.93 0.70 2okwE1 LEU 178 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2okwE1 ALA 179 H -0.08 0.46 0.25 -0.55 8.40 8.48 2okwE1 ALA 179 HA -0.38 0.23 0.80 -0.75 4.34 4.23 2okwE1 ALA 179 HB3 -0.27 -0.01 -0.02 -0.04 1.41 1.07 2okwE1 ASP 180 H -0.12 0.71 0.24 -0.55 8.40 8.68 2okwE1 ASP 180 HA -0.17 0.06 0.73 -0.75 4.63 4.50 2okwE1 ASP 180 HB2 0.07 0.06 0.26 -0.04 2.71 3.06 2okwE1 ASP 180 HB3 0.08 0.03 0.04 -0.04 2.70 2.80 2okwE1 HIS 181 H -0.35 0.63 0.51 -0.55 8.41 8.65 2okwE1 HIS 181 HA -0.31 0.21 1.05 -0.75 4.63 4.82 2okwE1 HIS 181 HB2 -1.67 0.11 0.22 -0.04 3.26 1.89 2okwE1 HIS 181 HB3 -0.91 0.01 -0.08 -0.04 3.20 2.18 2okwE1 HIS 181 HD2 -0.04 0.04 -0.17 -0.04 6.97 6.75 2okwE1 HIS 181 HE1 -0.14 -0.03 -0.09 -0.04 7.75 7.44 2okwE1 TYR 182 H 0.02 0.47 0.39 -0.55 8.29 8.61 2okwE1 TYR 182 HA 0.04 0.14 1.04 -0.75 4.56 5.03 2okwE1 TYR 182 HB2 0.07 -0.02 0.25 -0.04 3.06 3.32 2okwE1 TYR 182 HB3 0.06 0.01 0.08 -0.04 2.98 3.08 2okwE1 TYR 182 HD2 0.15 0.07 -0.01 -0.04 7.15 7.32 2okwE1 TYR 182 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.74 2okwE1 GLN 183 H 0.16 0.71 0.42 -0.55 8.47 9.22 2okwE1 GLN 183 HA 0.14 0.38 1.27 -0.75 4.36 5.40 2okwE1 GLN 183 HB2 0.26 -0.08 -0.17 -0.04 2.15 2.12 2okwE1 GLN 183 HB3 0.24 -0.02 0.13 -0.04 2.02 2.33 2okwE1 GLN 183 HG2 0.15 0.00 -0.30 -0.04 2.40 2.21 2okwE1 GLN 183 HG3 0.19 0.06 -0.10 -0.04 2.39 2.49 2okwE1 GLN 183 HE21 0.20 -0.03 -0.17 -0.04 6.97 6.92 2okwE1 GLN 183 HE22 0.20 0.02 -0.22 -0.04 7.69 7.65 2okwE1 GLN 184 H 0.10 0.69 0.44 -0.55 8.47 9.15 2okwE1 GLN 184 HA 0.03 0.26 1.10 -0.75 4.36 4.99 2okwE1 GLN 184 HB2 0.06 -0.03 0.16 -0.04 2.15 2.30 2okwE1 GLN 184 HB3 0.03 0.04 0.01 -0.04 2.02 2.07 2okwE1 GLN 184 HG2 0.04 0.04 0.03 -0.04 2.40 2.46 2okwE1 GLN 184 HG3 0.07 -0.05 -0.24 -0.04 2.39 2.13 2okwE1 GLN 184 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.89 2okwE1 GLN 184 HE22 0.05 0.01 -0.05 -0.04 7.69 7.65 2okwE1 ASN 185 H -0.08 0.62 0.35 -0.55 8.53 8.87 2okwE1 ASN 185 HA 0.10 0.44 1.17 -0.75 4.76 5.71 2okwE1 ASN 185 HB2 -0.29 -0.10 0.09 -0.04 2.88 2.54 2okwE1 ASN 185 HB3 -0.04 0.03 -0.08 -0.04 2.79 2.66 2okwE1 ASN 185 HD21 0.19 -0.03 -0.15 -0.04 7.03 7.00 2okwE1 ASN 185 HD22 -0.47 0.02 -0.18 -0.04 7.74 7.07 2okwE1 THR 186 H 0.17 0.58 0.35 -0.55 8.28 8.83 2okwE1 THR 186 HA 0.12 0.29 1.00 -0.75 4.39 5.05 2okwE1 THR 186 HB 0.09 0.20 0.08 -0.04 4.32 4.65 2okwE1 THR 186 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.05 2okwE1 PRO 187 HA 0.21 0.06 0.69 -0.51 4.44 4.89 2okwE1 PRO 187 HB2 0.07 0.05 0.04 -0.04 2.28 2.40 2okwE1 PRO 187 HB3 0.07 -0.05 0.13 -0.04 2.02 2.13 2okwE1 PRO 187 HG2 0.11 0.04 0.12 -0.04 2.03 2.26 2okwE1 PRO 187 HG3 0.15 0.06 0.15 -0.04 2.03 2.36 2okwE1 PRO 187 HD2 0.16 0.21 0.29 -0.04 3.68 4.30 2okwE1 PRO 187 HD3 0.42 0.06 0.34 -0.04 3.65 4.42 2okwE1 ILE 188 H 0.11 0.57 0.26 -0.55 8.25 8.63 2okwE1 ILE 188 HA 0.07 0.08 0.63 -0.75 4.18 4.21 2okwE1 ILE 188 HB 0.05 0.16 -0.10 -0.04 1.89 1.96 2okwE1 ILE 188 HG12 0.08 -0.04 -0.11 -0.04 1.49 1.38 2okwE1 ILE 188 HG13 0.11 -0.10 -0.26 -0.04 1.21 0.92 2okwE1 ILE 188 HG23 0.04 -0.04 -0.07 -0.04 0.93 0.82 2okwE1 ILE 188 HD13 0.03 0.02 -0.11 -0.04 0.88 0.78 2okwE1 GLY 189 H 0.05 0.10 0.03 -0.55 8.43 8.07 2okwE1 GLY 189 HA2 0.03 0.05 0.51 -0.51 4.01 4.09 2okwE1 GLY 189 HA3 0.02 -0.03 0.34 -0.51 4.01 3.83 2okwE1 ASP 190 H 0.02 0.03 0.16 -0.55 8.40 8.06 2okwE1 ASP 190 HA 0.03 0.30 0.79 -0.75 4.63 4.99 2okwE1 ASP 190 HB2 0.02 -0.07 0.06 -0.04 2.71 2.67 2okwE1 ASP 190 HB3 0.02 -0.01 0.13 -0.04 2.70 2.79 2okwE1 GLY 191 H 0.01 -0.07 -0.09 -0.55 8.43 7.74 2okwE1 GLY 191 HA2 0.01 0.06 0.47 -0.51 4.01 4.03 2okwE1 GLY 191 HA3 0.00 0.01 0.28 -0.51 4.01 3.80 2okwE1 PRO 192 HA 0.02 0.08 0.52 -0.51 4.44 4.55 2okwE1 PRO 192 HB2 0.00 0.04 -0.02 -0.04 2.28 2.26 2okwE1 PRO 192 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2okwE1 PRO 192 HG2 -0.01 0.03 0.10 -0.04 2.03 2.12 2okwE1 PRO 192 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.05 2okwE1 PRO 192 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2okwE1 PRO 192 HD3 0.00 0.11 0.19 -0.04 3.65 3.92 2okwE1 VAL 193 H 0.03 0.16 0.15 -0.55 8.24 8.03 2okwE1 VAL 193 HA -0.04 0.23 0.83 -0.75 4.13 4.40 2okwE1 VAL 193 HB -0.13 -0.07 -0.06 -0.04 2.12 1.82 2okwE1 VAL 193 HG13 -0.05 0.07 -0.24 -0.04 0.97 0.71 2okwE1 VAL 193 HG23 0.20 0.00 -0.21 -0.04 0.95 0.90 2okwE1 LEU 194 H -0.06 0.12 0.00 -0.55 8.37 7.89 2okwE1 LEU 194 HA -0.00 0.06 0.50 -0.75 4.35 4.15 2okwE1 LEU 194 HB2 -0.07 -0.07 -0.17 -0.04 1.64 1.29 2okwE1 LEU 194 HB3 -0.05 0.27 -0.24 -0.04 1.64 1.58 2okwE1 LEU 194 HG -0.07 -0.02 -0.05 -0.04 1.64 1.46 2okwE1 LEU 194 HD13 -0.12 -0.03 -0.09 -0.04 0.93 0.64 2okwE1 LEU 194 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.76 2okwE1 LEU 195 H 0.04 0.16 0.15 -0.55 8.37 8.18 2okwE1 LEU 195 HA 0.07 0.15 0.65 -0.75 4.35 4.47 2okwE1 LEU 195 HB2 0.04 -0.05 0.15 -0.04 1.64 1.73 2okwE1 LEU 195 HB3 0.03 -0.03 0.00 -0.04 1.64 1.60 2okwE1 LEU 195 HG 0.05 0.10 -0.03 -0.04 1.64 1.71 2okwE1 LEU 195 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2okwE1 LEU 195 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2okwE1 PRO 196 HA 0.34 0.09 0.66 -0.51 4.44 5.02 2okwE1 PRO 196 HB2 0.15 0.18 0.03 -0.04 2.28 2.61 2okwE1 PRO 196 HB3 0.14 0.10 0.13 -0.04 2.02 2.34 2okwE1 PRO 196 HG2 0.11 -0.05 -0.13 -0.04 2.03 1.92 2okwE1 PRO 196 HG3 0.14 -0.02 -0.04 -0.04 2.03 2.06 2okwE1 PRO 196 HD2 -0.01 0.02 0.16 -0.04 3.68 3.80 2okwE1 PRO 196 HD3 0.09 0.30 0.09 -0.04 3.65 4.09 2okwE1 ASP 197 H -0.03 0.07 0.12 -0.55 8.40 8.02 2okwE1 ASP 197 HA 0.04 0.04 0.57 -0.75 4.63 4.53 2okwE1 ASP 197 HB2 -0.30 0.04 0.02 -0.04 2.71 2.44 2okwE1 ASP 197 HB3 -0.03 -0.03 0.15 -0.04 2.70 2.75 2okwE1 ASN 198 H 0.04 0.02 0.19 -0.55 8.53 8.23 2okwE1 ASN 198 HA 0.10 0.31 0.58 -0.75 4.76 5.00 2okwE1 ASN 198 HB2 0.05 -0.06 0.19 -0.04 2.88 3.02 2okwE1 ASN 198 HB3 0.09 0.02 0.07 -0.04 2.79 2.92 2okwE1 ASN 198 HD21 0.03 -0.02 0.12 -0.04 7.03 7.12 2okwE1 ASN 198 HD22 0.04 -0.09 0.17 -0.04 7.74 7.82 2okwE1 HIS 199 H 0.03 0.50 0.45 -0.55 8.41 8.85 2okwE1 HIS 199 HA 0.10 0.04 0.48 -0.75 4.63 4.50 2okwE1 HIS 199 HB2 -0.10 0.11 0.21 -0.04 3.26 3.45 2okwE1 HIS 199 HB3 -0.09 0.11 -0.17 -0.04 3.20 3.00 2okwE1 HIS 199 HD2 -0.14 -0.02 -0.07 -0.04 6.97 6.70 2okwE1 HIS 199 HE1 0.10 -0.01 -0.05 -0.04 7.75 7.74 2okwE1 TYR 200 H -0.16 0.66 0.39 -0.55 8.29 8.64 2okwE1 TYR 200 HA -0.35 0.27 1.08 -0.75 4.56 4.81 2okwE1 TYR 200 HB2 -0.75 -0.03 -0.24 -0.04 3.06 2.00 2okwE1 TYR 200 HB3 -0.64 -0.02 -0.26 -0.04 2.98 2.02 2okwE1 TYR 200 HD2 -0.11 0.01 -0.32 -0.04 7.15 6.70 2okwE1 TYR 200 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2okwE1 LEU 201 H -0.13 0.64 0.35 -0.55 8.37 8.68 2okwE1 LEU 201 HA -0.21 0.17 0.90 -0.75 4.35 4.46 2okwE1 LEU 201 HB2 -0.13 -0.06 0.14 -0.04 1.64 1.55 2okwE1 LEU 201 HB3 -0.11 0.03 -0.13 -0.04 1.64 1.40 2okwE1 LEU 201 HG -0.02 0.01 -0.15 -0.04 1.64 1.43 2okwE1 LEU 201 HD13 -0.00 0.00 -0.11 -0.04 0.93 0.78 2okwE1 LEU 201 HD23 -0.09 0.01 -0.17 -0.04 0.89 0.61 2okwE1 SER 202 H -0.12 0.68 0.25 -0.55 8.46 8.72 2okwE1 SER 202 HA 0.08 0.06 0.67 -0.75 4.49 4.55 2okwE1 SER 202 HB2 0.10 -0.03 0.10 -0.04 3.95 4.08 2okwE1 SER 202 HB3 -0.01 0.02 0.29 -0.04 3.93 4.19 2okwE1 THR 203 H 0.02 0.69 0.41 -0.55 8.28 8.85 2okwE1 THR 203 HA 0.03 0.33 1.25 -0.75 4.39 5.23 2okwE1 THR 203 HB 0.00 -0.02 0.09 -0.04 4.32 4.35 2okwE1 THR 203 HG23 -0.03 -0.00 -0.26 -0.04 1.22 0.88 2okwE1 GLN 204 H 0.08 0.79 0.40 -0.55 8.47 9.19 2okwE1 GLN 204 HA 0.11 0.10 0.88 -0.75 4.36 4.69 2okwE1 GLN 204 HB2 0.20 0.04 0.17 -0.04 2.15 2.52 2okwE1 GLN 204 HB3 0.14 0.01 -0.01 -0.04 2.02 2.11 2okwE1 GLN 204 HG2 0.06 -0.03 -0.03 -0.04 2.40 2.36 2okwE1 GLN 204 HG3 0.07 -0.02 -0.24 -0.04 2.39 2.16 2okwE1 GLN 204 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 2okwE1 GLN 204 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.66 2okwE1 CYS 205 H 0.11 0.28 0.03 -0.55 8.50 8.38 2okwE1 CYS 205 HA -0.05 0.26 0.97 -0.75 4.58 5.00 2okwE1 CYS 205 HB2 -0.19 -0.00 -0.06 -0.04 2.97 2.66 2okwE1 CYS 205 HB3 -0.26 -0.01 -0.17 -0.04 2.97 2.49 2okwE1 ALA 206 H -0.04 0.78 0.30 -0.55 8.40 8.90 2okwE1 ALA 206 HA 0.02 0.13 0.97 -0.75 4.34 4.71 2okwE1 ALA 206 HB3 0.04 -0.00 0.04 -0.04 1.41 1.45 2okwE1 LEU 207 H -0.06 0.15 0.15 -0.55 8.37 8.06 2okwE1 LEU 207 HA -0.10 0.34 1.00 -0.75 4.35 4.84 2okwE1 LEU 207 HB2 -0.60 0.03 -0.08 -0.04 1.64 0.95 2okwE1 LEU 207 HB3 -0.57 0.02 0.00 -0.04 1.64 1.05 2okwE1 LEU 207 HG -0.10 -0.04 -0.25 -0.04 1.64 1.21 2okwE1 LEU 207 HD13 -0.23 -0.01 -0.19 -0.04 0.93 0.46 2okwE1 LEU 207 HD23 -0.13 -0.01 -0.40 -0.04 0.89 0.31 2okwE1 SER 208 H 0.01 0.57 0.38 -0.55 8.46 8.88 2okwE1 SER 208 HA 0.20 0.15 0.67 -0.75 4.49 4.77 2okwE1 SER 208 HB2 0.05 -0.04 0.16 -0.04 3.95 4.08 2okwE1 SER 208 HB3 0.04 0.08 -0.20 -0.04 3.93 3.81 2okwE1 LYS 209 H 0.05 0.27 0.21 -0.55 8.42 8.40 2okwE1 LYS 209 HA -0.07 0.11 0.88 -0.75 4.32 4.49 2okwE1 LYS 209 HB2 -0.02 -0.02 0.03 -0.04 1.87 1.83 2okwE1 LYS 209 HB3 -0.01 0.10 -0.03 -0.04 1.79 1.81 2okwE1 LYS 209 HG2 -0.18 -0.09 -0.31 -0.04 1.46 0.84 2okwE1 LYS 209 HG3 -0.23 0.02 -0.04 -0.04 1.46 1.17 2okwE1 LYS 209 HD2 -0.52 0.02 0.05 -0.04 1.69 1.20 2okwE1 LYS 209 HD3 -0.58 0.08 0.07 -0.04 1.68 1.21 2okwE1 LYS 209 HE2 -1.50 -0.05 -0.02 -0.04 2.99 1.38 2okwE1 LYS 209 HE3 -0.55 -0.03 0.02 -0.04 2.99 2.39 2okwE1 ASP 210 H 0.76 0.20 0.11 -0.55 8.40 8.92 2okwE1 ASP 210 HA 0.03 0.19 0.73 -0.75 4.63 4.83 2okwE1 ASP 210 HB2 -0.01 0.05 0.07 -0.04 2.71 2.78 2okwE1 ASP 210 HB3 -0.19 0.01 0.21 -0.04 2.70 2.68 2okwE1 PRO 211 HA 0.02 0.13 0.37 -0.51 4.44 4.45 2okwE1 PRO 211 HB2 -0.00 0.03 0.02 -0.04 2.28 2.29 2okwE1 PRO 211 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2okwE1 PRO 211 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 2okwE1 PRO 211 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2okwE1 PRO 211 HD2 0.00 0.03 0.29 -0.04 3.68 3.96 2okwE1 PRO 211 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 2okwE1 ASN 212 H -0.03 -0.01 -0.44 -0.55 8.53 7.50 2okwE1 ASN 212 HA -0.03 0.22 0.76 -0.75 4.76 4.95 2okwE1 ASN 212 HB2 -0.05 -0.03 -0.02 -0.04 2.88 2.74 2okwE1 ASN 212 HB3 -0.04 0.00 0.07 -0.04 2.79 2.78 2okwE1 ASN 212 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.95 2okwE1 ASN 212 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.64 2okwE1 GLU 213 H -0.12 0.33 -0.21 -0.55 8.60 8.06 2okwE1 GLU 213 HA -0.16 0.03 0.68 -0.75 4.29 4.10 2okwE1 GLU 213 HB2 -0.35 -0.07 0.07 -0.04 2.09 1.69 2okwE1 GLU 213 HB3 -0.78 0.08 0.20 -0.04 1.99 1.45 2okwE1 GLU 213 HG2 -0.84 -0.02 -0.06 -0.04 2.34 1.38 2okwE1 GLU 213 HG3 -0.58 0.16 -0.23 -0.04 2.34 1.65 2okwE1 LYS 214 H -0.08 0.09 0.16 -0.55 8.42 8.04 2okwE1 LYS 214 HA -0.00 0.24 0.75 -0.75 4.32 4.55 2okwE1 LYS 214 HB2 -0.02 -0.04 0.07 -0.04 1.87 1.84 2okwE1 LYS 214 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.81 2okwE1 LYS 214 HG2 -0.03 0.09 -0.13 -0.04 1.46 1.35 2okwE1 LYS 214 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.36 2okwE1 LYS 214 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2okwE1 LYS 214 HD3 -0.00 0.12 -0.17 -0.04 1.68 1.59 2okwE1 LYS 214 HE2 -0.02 0.06 -0.17 -0.04 2.99 2.82 2okwE1 LYS 214 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 2okwE1 ARG 215 H -0.05 -0.04 -0.05 -0.55 8.46 7.77 2okwE1 ARG 215 HA 0.06 0.12 0.59 -0.75 4.34 4.36 2okwE1 ARG 215 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 2okwE1 ARG 215 HB3 0.10 0.10 0.08 -0.04 1.80 2.04 2okwE1 ARG 215 HG2 0.03 0.05 0.01 -0.04 1.67 1.73 2okwE1 ARG 215 HG3 0.00 -0.11 -0.01 -0.04 1.67 1.52 2okwE1 ARG 215 HD2 0.04 0.05 -0.02 -0.04 3.22 3.25 2okwE1 ARG 215 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 2okwE1 ASP 216 H 0.15 0.17 0.19 -0.55 8.40 8.36 2okwE1 ASP 216 HA 0.22 0.07 0.53 -0.75 4.63 4.70 2okwE1 ASP 216 HB2 0.14 0.02 0.22 -0.04 2.71 3.06 2okwE1 ASP 216 HB3 0.27 0.06 0.34 -0.04 2.70 3.33 2okwE1 HIS 217 H -0.01 0.23 0.30 -0.55 8.41 8.39 2okwE1 HIS 217 HA -0.18 0.10 0.84 -0.75 4.63 4.63 2okwE1 HIS 217 HB2 -0.17 0.11 0.19 -0.04 3.26 3.36 2okwE1 HIS 217 HB3 -0.03 -0.04 -0.30 -0.04 3.20 2.79 2okwE1 HIS 217 HD2 -0.13 -0.03 -0.13 -0.04 6.97 6.64 2okwE1 HIS 217 HE1 -0.06 0.16 0.04 -0.04 7.75 7.85 2okwE1 MET 218 H -0.46 0.52 0.30 -0.55 8.47 8.28 2okwE1 MET 218 HA -0.50 0.22 0.84 -0.75 4.52 4.34 2okwE1 MET 218 HB2 -1.25 0.03 -0.08 -0.04 2.15 0.81 2okwE1 MET 218 HB3 -1.01 -0.07 -0.01 -0.04 2.03 0.90 2okwE1 MET 218 HG2 -0.03 -0.05 -0.54 -0.04 2.63 1.97 2okwE1 MET 218 HG3 -0.13 0.10 -0.11 -0.04 2.56 2.38 2okwE1 MET 218 HE3 -0.01 -0.00 -0.22 -0.04 2.10 1.83 2okwE1 VAL 219 H -0.07 0.64 0.29 -0.55 8.24 8.54 2okwE1 VAL 219 HA -0.03 0.17 0.92 -0.75 4.13 4.43 2okwE1 VAL 219 HB 0.01 -0.12 -0.08 -0.04 2.12 1.89 2okwE1 VAL 219 HG13 -0.03 0.02 -0.14 -0.04 0.97 0.78 2okwE1 VAL 219 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.82 2okwE1 LEU 220 H -0.04 0.86 0.33 -0.55 8.37 8.97 2okwE1 LEU 220 HA -0.04 0.29 1.05 -0.75 4.35 4.90 2okwE1 LEU 220 HB2 0.09 -0.03 -0.30 -0.04 1.64 1.36 2okwE1 LEU 220 HB3 0.20 -0.04 -0.07 -0.04 1.64 1.69 2okwE1 LEU 220 HG -0.01 -0.02 -0.43 -0.04 1.64 1.14 2okwE1 LEU 220 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.60 2okwE1 LEU 220 HD23 0.09 -0.01 -0.23 -0.04 0.89 0.70 2okwE1 LEU 221 H -0.08 0.64 0.30 -0.55 8.37 8.68 2okwE1 LEU 221 HA -0.20 0.33 1.07 -0.75 4.35 4.80 2okwE1 LEU 221 HB2 -0.11 -0.03 0.03 -0.04 1.64 1.49 2okwE1 LEU 221 HB3 -0.08 -0.02 0.15 -0.04 1.64 1.65 2okwE1 LEU 221 HG -0.56 0.15 0.01 -0.04 1.64 1.20 2okwE1 LEU 221 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.76 2okwE1 LEU 221 HD23 -0.11 -0.03 -0.27 -0.04 0.89 0.44 2okwE1 GLU 222 H -0.33 0.64 0.34 -0.55 8.60 8.71 2okwE1 GLU 222 HA -0.15 0.27 1.11 -0.75 4.29 4.77 2okwE1 GLU 222 HB2 -0.11 -0.06 -0.26 -0.04 2.09 1.62 2okwE1 GLU 222 HB3 -0.13 -0.06 -0.02 -0.04 1.99 1.74 2okwE1 GLU 222 HG2 -0.05 -0.02 -0.28 -0.04 2.34 1.95 2okwE1 GLU 222 HG3 -0.06 0.21 -0.01 -0.04 2.34 2.43 2okwE1 PHE 223 H 0.05 0.63 0.33 -0.55 8.34 8.80 2okwE1 PHE 223 HA 0.02 0.40 1.03 -0.75 4.62 5.31 2okwE1 PHE 223 HB2 0.01 -0.10 0.12 -0.04 3.15 3.14 2okwE1 PHE 223 HB3 0.02 0.03 0.00 -0.04 3.06 3.07 2okwE1 PHE 223 HD2 0.03 0.08 -0.11 -0.04 7.28 7.24 2okwE1 PHE 223 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 2okwE1 PHE 223 HZ -0.00 -0.04 -0.07 -0.04 7.32 7.17 2okwE1 VAL 224 H 0.15 0.75 0.36 -0.55 8.24 8.94 2okwE1 VAL 224 HA 0.04 0.43 1.18 -0.75 4.13 5.03 2okwE1 VAL 224 HB 0.02 -0.04 -0.02 -0.04 2.12 2.05 2okwE1 VAL 224 HG13 -0.06 -0.01 -0.29 -0.04 0.97 0.57 2okwE1 VAL 224 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.55 2okwE1 THR 225 H -0.03 0.48 0.30 -0.55 8.28 8.48 2okwE1 THR 225 HA -0.07 0.24 1.05 -0.75 4.39 4.85 2okwE1 THR 225 HB -0.05 -0.09 0.11 -0.04 4.32 4.25 2okwE1 THR 225 HG23 -0.07 0.05 -0.01 -0.04 1.22 1.16 2okwE1 ALA 226 H -0.29 0.72 0.27 -0.55 8.40 8.56 2okwE1 ALA 226 HA -0.37 0.10 0.70 -0.75 4.34 4.02 2okwE1 ALA 226 HB3 -0.93 -0.01 0.08 -0.04 1.41 0.50 2okwE1 ALA 227 H -0.51 0.79 0.50 -0.55 8.40 8.64 2okwE1 ALA 227 HA -0.21 0.05 0.66 -0.75 4.34 4.09 2okwE1 ALA 227 HB3 -0.46 -0.00 -0.01 -0.04 1.41 0.90 2okwE1 GLY 228 H -0.05 0.14 0.17 -0.55 8.43 8.14 2okwE1 GLY 228 HA2 0.24 0.03 0.34 -0.51 4.01 4.12 2okwE1 GLY 228 HA3 0.14 0.15 0.88 -0.51 4.01 4.68 2okwE1 ILE 229 H 0.03 -0.03 -0.13 -0.55 8.25 7.57 2okwE1 ILE 229 HA 0.06 0.24 0.62 -0.75 4.18 4.35 2okwE1 ILE 229 HB 0.01 -0.01 -0.09 -0.04 1.89 1.76 2okwE1 ILE 229 HG12 -0.01 0.08 -0.05 -0.04 1.49 1.47 2okwE1 ILE 229 HG13 0.00 -0.08 -0.64 -0.04 1.21 0.45 2okwE1 ILE 229 HG23 0.11 0.01 0.02 -0.04 0.93 1.02 2okwE1 ILE 229 HD13 -0.36 0.04 -0.13 -0.04 0.88 0.39