============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 13 0.900 8.483 -28.005 26.154 -99.200 -91.000 HIS 14 0.900 11.214 -19.475 30.919 -99.200 -91.000 TYR 48 0.840 0.712 -12.343 31.906 -99.200 -91.000 PHE 54 1.000 1.983 -15.498 28.690 -99.200 -91.000 HIS 59 0.900 1.782 -2.087 39.812 -99.200 -91.000 PHE 65 1.000 1.034 -22.175 36.077 -99.200 -91.000 PHE 80 1.000 -1.766 -10.397 26.699 -99.200 -91.000 HIS 81 0.900 -9.641 -6.689 27.290 -99.200 -91.000 TYR 83 0.840 -10.171 -2.681 24.533 -99.200 -91.000 TYR 86 0.840 -2.149 -6.344 23.715 -99.200 -91.000 PHE 124 1.000 -23.320 -13.228 39.348 -99.200 -91.000 HIS 130 0.900 -19.410 -16.770 19.989 -99.200 -91.000 TYR 132 0.840 -15.114 -13.370 16.632 -99.200 -91.000 PHE 150 1.000 -1.368 -25.289 19.288 -99.200 -91.000 PHE 154 1.000 -12.631 -24.588 5.816 -99.200 -91.000 TYR 161 0.840 -20.136 -19.470 24.801 -99.200 -91.000 PHE 178 1.000 -25.180 -17.426 43.653 -99.200 -91.000 HIS 183 0.900 -31.490 -13.087 34.586 -99.200 -91.000 TYR 187 0.840 -19.851 -10.999 25.233 -99.200 -91.000 TYR 195 0.840 -18.674 2.080 27.933 -99.200 -91.000 HIS 225 0.900 -8.278 -24.238 15.667 -99.200 -91.000 PHE 231 1.000 -19.567 -21.055 33.769 -99.200 -91.000 HIS 252 0.900 -13.598 1.818 32.841 -99.200 -91.000 TRP 269 1.040 -22.118 -19.456 40.308 -99.200 -91.000 TRP6 269 1.020 -22.779 -18.147 38.462 -99.200 -91.000 PHE 270 1.000 -16.245 -18.061 37.442 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djfA1 VAL 5 HA -0.04 -0.12 0.19 -0.75 4.13 3.41 3djfA1 VAL 5 HB -0.05 -0.01 -0.05 -0.04 2.12 1.97 3djfA1 VAL 5 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 3djfA1 VAL 5 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.78 3djfA1 THR 6 H -0.04 0.05 0.08 -0.55 8.28 7.82 3djfA1 THR 6 HA -0.06 0.03 0.44 -0.75 4.39 4.05 3djfA1 THR 6 HB -0.02 -0.08 0.09 -0.04 4.32 4.27 3djfA1 THR 6 HG23 -0.03 0.01 -0.09 -0.04 1.22 1.07 3djfA1 ALA 7 H -0.09 0.11 0.11 -0.55 8.40 7.99 3djfA1 ALA 7 HA -0.10 0.19 0.59 -0.75 4.34 4.26 3djfA1 ALA 7 HB3 -0.19 0.04 0.12 -0.04 1.41 1.34 3djfA1 ASN 8 H -0.00 0.38 -0.49 -0.55 8.53 7.87 3djfA1 ASN 8 HA 0.14 0.20 0.68 -0.75 4.76 5.03 3djfA1 ASN 8 HB2 0.05 -0.08 0.12 -0.04 2.88 2.93 3djfA1 ASN 8 HB3 0.03 0.07 -0.03 -0.04 2.79 2.82 3djfA1 ASN 8 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 3djfA1 ASN 8 HD22 0.01 0.05 -0.00 -0.04 7.74 7.75 3djfA1 ILE 9 H 0.12 0.13 0.11 -0.55 8.25 8.06 3djfA1 ILE 9 HA 0.20 0.17 0.27 -0.75 4.18 4.06 3djfA1 ILE 9 HB -0.17 0.00 0.09 -0.04 1.89 1.77 3djfA1 ILE 9 HG12 -0.14 0.04 -0.02 -0.04 1.49 1.33 3djfA1 ILE 9 HG13 -0.06 -0.01 -0.13 -0.04 1.21 0.97 3djfA1 ILE 9 HG23 -0.03 0.00 0.02 -0.04 0.93 0.88 3djfA1 ILE 9 HD13 -0.27 0.03 -0.01 -0.04 0.88 0.59 3djfA1 GLU 10 H 0.03 0.02 -0.22 -0.55 8.60 7.88 3djfA1 GLU 10 HA 0.01 0.12 0.32 -0.75 4.29 3.99 3djfA1 GLU 10 HB2 0.01 -0.08 0.07 -0.04 2.09 2.05 3djfA1 GLU 10 HB3 0.01 0.08 -0.05 -0.04 1.99 1.99 3djfA1 GLU 10 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3djfA1 GLU 10 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 3djfA1 ASN 11 H 0.01 0.04 -0.16 -0.55 8.53 7.88 3djfA1 ASN 11 HA -0.01 0.06 0.43 -0.75 4.76 4.50 3djfA1 ASN 11 HB2 -0.02 0.11 0.13 -0.04 2.88 3.06 3djfA1 ASN 11 HB3 -0.03 0.08 -0.03 -0.04 2.79 2.76 3djfA1 ASN 11 HD21 -0.02 -0.12 0.05 -0.04 7.03 6.90 3djfA1 ASN 11 HD22 -0.03 0.59 0.09 -0.04 7.74 8.34 3djfA1 VAL 12 H 0.04 0.48 -0.20 -0.55 8.24 8.02 3djfA1 VAL 12 HA -0.01 0.06 0.37 -0.75 4.13 3.79 3djfA1 VAL 12 HB 0.25 0.02 -0.04 -0.04 2.12 2.31 3djfA1 VAL 12 HG13 0.12 0.01 -0.31 -0.04 0.97 0.75 3djfA1 VAL 12 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 3djfA1 LYS 13 H 0.00 0.60 -0.16 -0.55 8.42 8.31 3djfA1 LYS 13 HA -0.24 0.04 0.39 -0.75 4.32 3.75 3djfA1 LYS 13 HB2 -0.05 0.14 0.21 -0.04 1.87 2.14 3djfA1 LYS 13 HB3 -0.16 -0.05 -0.05 -0.04 1.79 1.49 3djfA1 LYS 13 HG2 -0.10 0.01 0.04 -0.04 1.46 1.37 3djfA1 LYS 13 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 3djfA1 LYS 13 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 3djfA1 LYS 13 HD3 0.12 0.00 -0.02 -0.04 1.68 1.74 3djfA1 LYS 13 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 3djfA1 LYS 13 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.80 3djfA1 LYS 14 H -0.05 0.43 -0.25 -0.55 8.42 8.00 3djfA1 LYS 14 HA 0.02 -0.02 0.32 -0.75 4.32 3.89 3djfA1 LYS 14 HB2 -0.00 0.12 0.17 -0.04 1.87 2.12 3djfA1 LYS 14 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 3djfA1 LYS 14 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 3djfA1 LYS 14 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 3djfA1 LYS 14 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.54 3djfA1 LYS 14 HD3 0.02 0.02 -0.03 -0.04 1.68 1.64 3djfA1 LYS 14 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 3djfA1 LYS 14 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 3djfA1 VAL 15 H -0.01 0.47 -0.15 -0.55 8.24 8.00 3djfA1 VAL 15 HA 0.06 0.06 0.44 -0.75 4.13 3.93 3djfA1 VAL 15 HB 0.03 0.04 0.10 -0.04 2.12 2.24 3djfA1 VAL 15 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.89 3djfA1 VAL 15 HG23 0.01 0.08 -0.08 -0.04 0.95 0.92 3djfA1 ALA 16 H -0.03 0.69 -0.07 -0.55 8.40 8.45 3djfA1 ALA 16 HA 0.07 -0.01 0.40 -0.75 4.34 4.05 3djfA1 ALA 16 HB3 -0.05 0.02 0.04 -0.04 1.41 1.39 3djfA1 HIS 17 H -0.13 0.63 -0.17 -0.55 8.41 8.20 3djfA1 HIS 17 HA 0.02 0.04 0.39 -0.75 4.63 4.32 3djfA1 HIS 17 HB2 0.05 0.08 0.10 -0.04 3.26 3.45 3djfA1 HIS 17 HB3 0.02 -0.07 0.00 -0.04 3.20 3.11 3djfA1 HIS 17 HD2 0.02 -0.07 -0.10 -0.04 6.97 6.78 3djfA1 HIS 17 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 3djfA1 HIS 18 H 0.20 0.47 -0.13 -0.55 8.41 8.41 3djfA1 HIS 18 HA 0.04 -0.02 0.43 -0.75 4.63 4.33 3djfA1 HIS 18 HB2 0.04 0.03 0.17 -0.04 3.26 3.46 3djfA1 HIS 18 HB3 0.03 0.10 0.17 -0.04 3.20 3.46 3djfA1 HIS 18 HD2 0.02 -0.06 0.05 -0.04 6.97 6.94 3djfA1 HIS 18 HE1 0.01 0.16 0.10 -0.04 7.75 7.98 3djfA1 ILE 19 H 0.14 0.53 -0.14 -0.55 8.25 8.23 3djfA1 ILE 19 HA 0.02 -0.02 0.36 -0.75 4.18 3.79 3djfA1 ILE 19 HB 0.07 0.20 0.15 -0.04 1.89 2.26 3djfA1 ILE 19 HG12 0.06 -0.08 -0.02 -0.04 1.49 1.41 3djfA1 ILE 19 HG13 0.11 0.11 0.05 -0.04 1.21 1.44 3djfA1 ILE 19 HG23 -0.06 -0.02 -0.18 -0.04 0.93 0.64 3djfA1 ILE 19 HD13 0.13 -0.03 -0.10 -0.04 0.88 0.84 3djfA1 GLN 20 H 0.03 0.52 -0.18 -0.55 8.47 8.29 3djfA1 GLN 20 HA -0.10 0.09 0.40 -0.75 4.36 4.00 3djfA1 GLN 20 HB2 0.05 0.05 0.14 -0.04 2.15 2.35 3djfA1 GLN 20 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.00 3djfA1 GLN 20 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3djfA1 GLN 20 HG3 0.05 0.14 0.07 -0.04 2.39 2.61 3djfA1 GLN 20 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.97 3djfA1 GLN 20 HE22 0.07 0.06 0.01 -0.04 7.69 7.79 3djfA1 LYS 21 H -0.09 0.42 -0.59 -0.55 8.42 7.61 3djfA1 LYS 21 HA -0.08 0.04 0.62 -0.75 4.32 4.14 3djfA1 LYS 21 HB2 -0.10 0.02 0.12 -0.04 1.87 1.86 3djfA1 LYS 21 HB3 -0.23 0.16 0.12 -0.04 1.79 1.80 3djfA1 LYS 21 HG2 -0.11 -0.03 0.07 -0.04 1.46 1.35 3djfA1 LYS 21 HG3 -0.08 -0.05 0.10 -0.04 1.46 1.39 3djfA1 LYS 21 HD2 -0.16 0.02 0.02 -0.04 1.69 1.53 3djfA1 LYS 21 HD3 -0.07 -0.08 0.02 -0.04 1.68 1.50 3djfA1 LYS 21 HE2 -0.05 -0.03 0.00 -0.04 2.99 2.87 3djfA1 LYS 21 HE3 -0.06 0.10 -0.01 -0.04 2.99 2.97 3djfA1 LEU 22 H -0.14 0.60 -0.16 -0.55 8.37 8.13 3djfA1 LEU 22 HA -0.10 0.08 0.73 -0.75 4.35 4.31 3djfA1 LEU 22 HB2 -0.11 0.17 0.15 -0.04 1.64 1.81 3djfA1 LEU 22 HB3 -0.08 -0.10 0.08 -0.04 1.64 1.50 3djfA1 LEU 22 HG -0.06 -0.07 0.02 -0.04 1.64 1.49 3djfA1 LEU 22 HD13 -0.28 0.10 -0.16 -0.04 0.93 0.55 3djfA1 LEU 22 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 3djfA1 THR 23 H -0.16 0.39 -0.13 -0.55 8.28 7.84 3djfA1 THR 23 HA -0.12 0.05 0.61 -0.75 4.39 4.19 3djfA1 THR 23 HB -0.30 0.07 -0.16 -0.04 4.32 3.89 3djfA1 THR 23 HG23 -0.78 0.08 -0.14 -0.04 1.22 0.34 3djfA1 SER 24 H -0.08 0.07 0.14 -0.55 8.46 8.05 3djfA1 SER 24 HA -0.05 0.29 0.76 -0.75 4.49 4.74 3djfA1 SER 24 HB2 -0.02 -0.01 0.11 -0.04 3.95 3.99 3djfA1 SER 24 HB3 -0.04 0.02 -0.01 -0.04 3.93 3.86 3djfA1 ILE 25 H -0.08 -0.03 -0.06 -0.55 8.25 7.53 3djfA1 ILE 25 HA 0.03 0.03 0.44 -0.75 4.18 3.93 3djfA1 ILE 25 HB 0.14 0.01 0.07 -0.04 1.89 2.06 3djfA1 ILE 25 HG12 0.01 -0.14 0.07 -0.04 1.49 1.39 3djfA1 ILE 25 HG13 0.11 0.00 -0.04 -0.04 1.21 1.24 3djfA1 ILE 25 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 3djfA1 ILE 25 HD13 0.04 0.02 -0.05 -0.04 0.88 0.86 3djfA1 VAL 26 H 0.04 0.11 0.18 -0.55 8.24 8.02 3djfA1 VAL 26 HA 0.08 0.30 0.87 -0.75 4.13 4.63 3djfA1 VAL 26 HB 0.04 -0.13 0.20 -0.04 2.12 2.19 3djfA1 VAL 26 HG13 0.04 0.06 -0.01 -0.04 0.97 1.03 3djfA1 VAL 26 HG23 0.02 0.01 0.02 -0.04 0.95 0.97 3djfA1 PRO 27 HA 0.07 -0.02 0.05 -0.51 4.44 4.03 3djfA1 PRO 27 HB2 0.04 -0.05 -0.31 -0.04 2.28 1.92 3djfA1 PRO 27 HB3 0.02 -0.04 -0.36 -0.04 2.02 1.60 3djfA1 PRO 27 HG2 0.18 -0.03 -0.10 -0.04 2.03 2.04 3djfA1 PRO 27 HG3 0.43 0.02 -0.11 -0.04 2.03 2.32 3djfA1 PRO 27 HD2 0.12 0.45 0.02 -0.04 3.68 4.23 3djfA1 PRO 27 HD3 0.20 0.32 0.21 -0.04 3.65 4.33 3djfA1 GLU 28 H 0.02 0.63 0.32 -0.55 8.60 9.03 3djfA1 GLU 28 HA 0.02 0.38 0.86 -0.75 4.29 4.80 3djfA1 GLU 28 HB2 0.01 -0.00 0.17 -0.04 2.09 2.22 3djfA1 GLU 28 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 3djfA1 GLU 28 HG2 0.00 0.09 0.11 -0.04 2.34 2.50 3djfA1 GLU 28 HG3 -0.00 -0.07 -0.19 -0.04 2.34 2.03 3djfA1 ILE 29 H 0.00 0.32 0.33 -0.55 8.25 8.36 3djfA1 ILE 29 HA -0.01 0.18 1.09 -0.75 4.18 4.68 3djfA1 ILE 29 HB -0.01 -0.03 0.04 -0.04 1.89 1.86 3djfA1 ILE 29 HG12 -0.03 0.03 -0.07 -0.04 1.49 1.38 3djfA1 ILE 29 HG13 -0.01 -0.08 -0.33 -0.04 1.21 0.75 3djfA1 ILE 29 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 3djfA1 ILE 29 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 3djfA1 GLY 30 H -0.00 0.79 0.38 -0.55 8.43 9.05 3djfA1 GLY 30 HA2 -0.03 0.27 1.05 -0.51 4.01 4.79 3djfA1 GLY 30 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.82 3djfA1 ILE 31 H -0.01 0.71 0.42 -0.55 8.25 8.81 3djfA1 ILE 31 HA 0.07 0.32 1.21 -0.75 4.18 5.03 3djfA1 ILE 31 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 3djfA1 ILE 31 HG12 0.10 0.02 -0.18 -0.04 1.49 1.38 3djfA1 ILE 31 HG13 0.03 0.00 -0.50 -0.04 1.21 0.70 3djfA1 ILE 31 HG23 0.13 -0.03 -0.24 -0.04 0.93 0.75 3djfA1 ILE 31 HD13 0.08 -0.00 -0.20 -0.04 0.88 0.72 3djfA1 ILE 32 H 0.07 0.69 0.30 -0.55 8.25 8.75 3djfA1 ILE 32 HA 0.03 0.19 1.04 -0.75 4.18 4.69 3djfA1 ILE 32 HB 0.03 -0.06 0.19 -0.04 1.89 2.02 3djfA1 ILE 32 HG12 0.03 0.07 -0.05 -0.04 1.49 1.50 3djfA1 ILE 32 HG13 0.02 0.02 -0.22 -0.04 1.21 0.99 3djfA1 ILE 32 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 3djfA1 ILE 32 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.76 3djfA1 CYS 33 H 0.01 0.46 0.12 -0.55 8.50 8.55 3djfA1 CYS 33 HA -0.04 -0.05 0.51 -0.75 4.58 4.25 3djfA1 CYS 33 HB2 -0.01 0.06 0.17 -0.04 2.97 3.15 3djfA1 CYS 33 HB3 -0.03 -0.07 -0.13 -0.04 2.97 2.70 3djfA1 GLY 34 H -0.03 0.05 0.05 -0.55 8.43 7.96 3djfA1 GLY 34 HA2 0.05 0.17 0.81 -0.51 4.01 4.54 3djfA1 GLY 34 HA3 0.04 0.20 0.34 -0.51 4.01 4.08 3djfA1 SER 35 H 0.05 0.06 -0.03 -0.55 8.46 8.00 3djfA1 SER 35 HA 0.03 0.13 0.70 -0.75 4.49 4.59 3djfA1 SER 35 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 3djfA1 SER 35 HB3 0.07 -0.05 -0.07 -0.04 3.93 3.83 3djfA1 GLY 36 H 0.00 0.16 0.06 -0.55 8.43 8.11 3djfA1 GLY 36 HA2 0.01 0.13 0.31 -0.51 4.01 3.95 3djfA1 GLY 36 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 3djfA1 LEU 37 H -0.06 0.24 -0.45 -0.55 8.37 7.56 3djfA1 LEU 37 HA -0.13 0.23 0.80 -0.75 4.35 4.49 3djfA1 LEU 37 HB2 -0.10 -0.11 0.01 -0.04 1.64 1.39 3djfA1 LEU 37 HB3 -0.12 0.05 0.10 -0.04 1.64 1.63 3djfA1 LEU 37 HG -0.39 -0.04 -0.23 -0.04 1.64 0.94 3djfA1 LEU 37 HD13 -0.36 0.04 -0.16 -0.04 0.93 0.41 3djfA1 LEU 37 HD23 -0.63 0.06 -0.26 -0.04 0.89 0.02 3djfA1 GLY 38 H -0.03 0.05 -0.35 -0.55 8.43 7.55 3djfA1 GLY 38 HA2 -0.02 0.15 0.44 -0.51 4.01 4.07 3djfA1 GLY 38 HA3 -0.02 0.05 0.25 -0.51 4.01 3.78 3djfA1 LYS 39 H -0.02 0.11 -0.18 -0.55 8.42 7.77 3djfA1 LYS 39 HA -0.01 0.14 0.30 -0.75 4.32 4.00 3djfA1 LYS 39 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 3djfA1 LYS 39 HB3 -0.00 0.05 -0.09 -0.04 1.79 1.71 3djfA1 LYS 39 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 3djfA1 LYS 39 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 3djfA1 LYS 39 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.65 3djfA1 LYS 39 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.54 3djfA1 LYS 39 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.89 3djfA1 LYS 39 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3djfA1 LEU 40 H -0.03 0.03 -0.43 -0.55 8.37 7.39 3djfA1 LEU 40 HA 0.00 0.05 0.25 -0.75 4.35 3.90 3djfA1 LEU 40 HB2 -0.06 -0.06 0.03 -0.04 1.64 1.51 3djfA1 LEU 40 HB3 -0.04 0.13 -0.03 -0.04 1.64 1.66 3djfA1 LEU 40 HG 0.02 0.06 -0.33 -0.04 1.64 1.35 3djfA1 LEU 40 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 3djfA1 LEU 40 HD23 0.02 -0.00 -0.14 -0.04 0.89 0.73 3djfA1 ALA 41 H -0.02 0.25 -0.37 -0.55 8.40 7.72 3djfA1 ALA 41 HA -0.01 0.04 0.25 -0.75 4.34 3.87 3djfA1 ALA 41 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.38 3djfA1 ASP 42 H -0.00 0.28 -0.45 -0.55 8.40 7.68 3djfA1 ASP 42 HA 0.00 0.08 0.36 -0.75 4.63 4.31 3djfA1 ASP 42 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 3djfA1 ASP 42 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 3djfA1 GLY 43 H 0.01 0.22 -0.05 -0.55 8.43 8.07 3djfA1 GLY 43 HA2 0.01 -0.03 0.24 -0.51 4.01 3.73 3djfA1 GLY 43 HA3 0.02 -0.07 0.26 -0.51 4.01 3.71 3djfA1 VAL 44 H 0.01 0.19 -0.87 -0.55 8.24 7.03 3djfA1 VAL 44 HA 0.02 0.03 0.41 -0.75 4.13 3.83 3djfA1 VAL 44 HB 0.01 0.17 0.00 -0.04 2.12 2.27 3djfA1 VAL 44 HG13 0.03 -0.01 -0.37 -0.04 0.97 0.57 3djfA1 VAL 44 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 3djfA1 LYS 45 H 0.02 0.59 0.39 -0.55 8.42 8.87 3djfA1 LYS 45 HA 0.02 0.16 0.80 -0.75 4.32 4.55 3djfA1 LYS 45 HB2 0.02 -0.06 0.09 -0.04 1.87 1.89 3djfA1 LYS 45 HB3 0.02 -0.06 0.07 -0.04 1.79 1.77 3djfA1 LYS 45 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 3djfA1 LYS 45 HG3 0.02 0.25 0.07 -0.04 1.46 1.75 3djfA1 LYS 45 HD2 0.02 -0.08 0.01 -0.04 1.69 1.59 3djfA1 LYS 45 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3djfA1 LYS 45 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 3djfA1 LYS 45 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 3djfA1 ASP 46 H 0.02 0.13 0.20 -0.55 8.40 8.20 3djfA1 ASP 46 HA 0.02 0.02 0.34 -0.75 4.63 4.25 3djfA1 ASP 46 HB2 0.03 0.13 0.04 -0.04 2.71 2.86 3djfA1 ASP 46 HB3 0.02 0.01 0.21 -0.04 2.70 2.90 3djfA1 LYS 47 H 0.03 0.05 -0.07 -0.55 8.42 7.87 3djfA1 LYS 47 HA 0.06 0.27 0.43 -0.75 4.32 4.32 3djfA1 LYS 47 HB2 0.04 0.08 -0.08 -0.04 1.87 1.87 3djfA1 LYS 47 HB3 0.03 0.02 -0.29 -0.04 1.79 1.52 3djfA1 LYS 47 HG2 0.02 -0.11 0.07 -0.04 1.46 1.40 3djfA1 LYS 47 HG3 0.03 -0.09 -0.19 -0.04 1.46 1.16 3djfA1 LYS 47 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 3djfA1 LYS 47 HD3 0.02 0.34 0.06 -0.04 1.68 2.05 3djfA1 LYS 47 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3djfA1 LYS 47 HE3 0.01 -0.10 -0.06 -0.04 2.99 2.81 3djfA1 ILE 48 H 0.10 0.43 0.28 -0.55 8.25 8.51 3djfA1 ILE 48 HA 0.04 0.13 0.94 -0.75 4.18 4.54 3djfA1 ILE 48 HB 0.01 0.02 0.11 -0.04 1.89 1.99 3djfA1 ILE 48 HG12 0.04 -0.09 -0.36 -0.04 1.49 1.04 3djfA1 ILE 48 HG13 0.02 0.02 -0.15 -0.04 1.21 1.07 3djfA1 ILE 48 HG23 0.04 -0.01 0.09 -0.04 0.93 1.01 3djfA1 ILE 48 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.79 3djfA1 THR 49 H 0.03 0.17 0.14 -0.55 8.28 8.07 3djfA1 THR 49 HA 0.07 0.24 1.03 -0.75 4.39 4.98 3djfA1 THR 49 HB 0.02 -0.03 0.13 -0.04 4.32 4.40 3djfA1 THR 49 HG23 -0.00 -0.02 -0.22 -0.04 1.22 0.94 3djfA1 ILE 50 H 0.10 0.79 0.36 -0.55 8.25 8.94 3djfA1 ILE 50 HA 0.03 0.22 1.00 -0.75 4.18 4.68 3djfA1 ILE 50 HB 0.12 -0.07 0.16 -0.04 1.89 2.06 3djfA1 ILE 50 HG12 0.01 0.07 -0.18 -0.04 1.49 1.36 3djfA1 ILE 50 HG13 0.11 -0.02 -0.21 -0.04 1.21 1.05 3djfA1 ILE 50 HG23 0.04 0.02 -0.12 -0.04 0.93 0.83 3djfA1 ILE 50 HD13 -0.09 0.00 -0.09 -0.04 0.88 0.66 3djfA1 PRO 51 HA -0.09 0.23 0.74 -0.51 4.44 4.81 3djfA1 PRO 51 HB2 0.01 -0.12 0.04 -0.04 2.28 2.17 3djfA1 PRO 51 HB3 -0.02 0.06 0.09 -0.04 2.02 2.10 3djfA1 PRO 51 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3djfA1 PRO 51 HG3 -0.00 0.06 0.00 -0.04 2.03 2.05 3djfA1 PRO 51 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 3djfA1 PRO 51 HD3 0.02 0.36 0.18 -0.04 3.65 4.16 3djfA1 TYR 52 H -0.13 0.62 0.23 -0.55 8.29 8.46 3djfA1 TYR 52 HA -0.18 0.10 0.29 -0.75 4.56 4.01 3djfA1 TYR 52 HB2 0.11 -0.17 0.13 -0.04 3.06 3.09 3djfA1 TYR 52 HB3 0.28 0.23 0.01 -0.04 2.98 3.46 3djfA1 TYR 52 HD2 -0.04 -0.06 -0.07 -0.04 7.15 6.94 3djfA1 TYR 52 HE2 -0.04 0.02 -0.27 -0.04 6.85 6.52 3djfA1 THR 53 H 0.10 0.03 -0.32 -0.55 8.28 7.54 3djfA1 THR 53 HA 0.10 0.10 0.27 -0.75 4.39 4.11 3djfA1 THR 53 HB 0.04 0.02 0.03 -0.04 4.32 4.37 3djfA1 THR 53 HG23 0.06 -0.02 0.03 -0.04 1.22 1.26 3djfA1 LYS 54 H 0.06 0.59 -0.45 -0.55 8.42 8.06 3djfA1 LYS 54 HA 0.04 0.11 0.76 -0.75 4.32 4.48 3djfA1 LYS 54 HB2 0.05 0.13 0.06 -0.04 1.87 2.07 3djfA1 LYS 54 HB3 0.08 -0.02 0.15 -0.04 1.79 1.96 3djfA1 LYS 54 HG2 0.03 -0.02 -0.11 -0.04 1.46 1.32 3djfA1 LYS 54 HG3 0.03 -0.07 0.00 -0.04 1.46 1.39 3djfA1 LYS 54 HD2 0.04 0.00 0.04 -0.04 1.69 1.73 3djfA1 LYS 54 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 3djfA1 LYS 54 HE2 0.02 -0.02 0.07 -0.04 2.99 3.02 3djfA1 LYS 54 HE3 0.03 0.01 0.11 -0.04 2.99 3.10 3djfA1 ILE 55 H 0.04 0.56 -0.33 -0.55 8.25 7.97 3djfA1 ILE 55 HA -0.15 0.21 0.91 -0.75 4.18 4.40 3djfA1 ILE 55 HB -0.01 0.01 0.15 -0.04 1.89 2.00 3djfA1 ILE 55 HG12 0.03 0.04 -0.20 -0.04 1.49 1.31 3djfA1 ILE 55 HG13 -0.00 0.04 -0.20 -0.04 1.21 1.00 3djfA1 ILE 55 HG23 0.03 0.00 -0.12 -0.04 0.93 0.81 3djfA1 ILE 55 HD13 -0.35 -0.03 -0.14 -0.04 0.88 0.33 3djfA1 PRO 56 HA -0.06 -0.02 0.34 -0.51 4.44 4.19 3djfA1 PRO 56 HB2 -0.15 0.01 0.06 -0.04 2.28 2.16 3djfA1 PRO 56 HB3 -0.09 -0.02 0.05 -0.04 2.02 1.91 3djfA1 PRO 56 HG2 -0.49 0.02 0.07 -0.04 2.03 1.59 3djfA1 PRO 56 HG3 -0.22 0.03 0.04 -0.04 2.03 1.84 3djfA1 PRO 56 HD2 -1.13 0.08 0.19 -0.04 3.68 2.78 3djfA1 PRO 56 HD3 -0.62 0.43 0.18 -0.04 3.65 3.59 3djfA1 ASN 57 H -0.01 0.11 0.15 -0.55 8.53 8.24 3djfA1 ASN 57 HA -0.02 -0.03 0.29 -0.75 4.76 4.25 3djfA1 ASN 57 HB2 -0.02 0.25 -0.17 -0.04 2.88 2.90 3djfA1 ASN 57 HB3 -0.05 -0.03 0.08 -0.04 2.79 2.76 3djfA1 ASN 57 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.86 3djfA1 ASN 57 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.60 3djfA1 PHE 58 H 0.12 0.45 -0.59 -0.55 8.34 7.76 3djfA1 PHE 58 HA -0.15 0.03 0.57 -0.75 4.62 4.31 3djfA1 PHE 58 HB2 -0.07 -0.02 -0.01 -0.04 3.15 3.01 3djfA1 PHE 58 HB3 -0.05 0.10 0.05 -0.04 3.06 3.11 3djfA1 PHE 58 HD2 -0.22 0.11 -0.09 -0.04 7.28 7.03 3djfA1 PHE 58 HE2 -0.77 -0.04 -0.06 -0.04 7.38 6.48 3djfA1 PHE 58 HZ -0.26 -0.06 -0.04 -0.04 7.32 6.91 3djfA1 PRO 59 HA -0.19 0.01 0.35 -0.51 4.44 4.10 3djfA1 PRO 59 HB2 -1.55 -0.03 -0.11 -0.04 2.28 0.56 3djfA1 PRO 59 HB3 -0.85 -0.06 0.06 -0.04 2.02 1.12 3djfA1 PRO 59 HG2 -1.26 0.07 0.10 -0.04 2.03 0.90 3djfA1 PRO 59 HG3 -0.71 0.04 0.14 -0.04 2.03 1.46 3djfA1 PRO 59 HD2 -2.27 0.04 0.15 -0.04 3.68 1.56 3djfA1 PRO 59 HD3 -0.86 0.18 0.24 -0.04 3.65 3.17 3djfA1 GLN 60 H 0.12 0.09 0.14 -0.55 8.47 8.28 3djfA1 GLN 60 HA 0.33 0.13 0.83 -0.75 4.36 4.90 3djfA1 GLN 60 HB2 0.16 -0.03 0.07 -0.04 2.15 2.31 3djfA1 GLN 60 HB3 0.16 0.01 0.03 -0.04 2.02 2.18 3djfA1 GLN 60 HG2 0.11 0.07 -0.09 -0.04 2.40 2.45 3djfA1 GLN 60 HG3 0.10 -0.03 -0.03 -0.04 2.39 2.39 3djfA1 GLN 60 HE21 0.26 -0.07 -0.56 -0.04 6.97 6.56 3djfA1 GLN 60 HE22 0.23 0.21 -0.76 -0.04 7.69 7.34 3djfA1 THR 61 H 0.22 0.04 0.13 -0.55 8.28 8.12 3djfA1 THR 61 HA 0.00 0.21 0.61 -0.75 4.39 4.46 3djfA1 THR 61 HB 0.06 0.05 0.04 -0.04 4.32 4.43 3djfA1 THR 61 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 3djfA1 SER 62 H 0.01 0.11 0.09 -0.55 8.46 8.13 3djfA1 SER 62 HA 0.08 0.25 0.51 -0.75 4.49 4.57 3djfA1 SER 62 HB2 0.06 -0.03 0.12 -0.04 3.95 4.06 3djfA1 SER 62 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 3djfA1 HIS 66 HA -0.01 -0.10 0.28 -0.75 4.63 4.05 3djfA1 HIS 66 HB2 -0.01 -0.05 0.00 -0.04 3.26 3.16 3djfA1 HIS 66 HB3 -0.03 0.09 -0.09 -0.04 3.20 3.13 3djfA1 HIS 66 HD2 -0.02 0.03 0.01 -0.04 6.97 6.95 3djfA1 HIS 66 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 3djfA1 SER 67 H 0.00 0.07 0.12 -0.55 8.46 8.10 3djfA1 SER 67 HA 0.00 0.04 0.57 -0.75 4.49 4.35 3djfA1 SER 67 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 3djfA1 SER 67 HB3 -0.02 0.00 0.14 -0.04 3.93 4.01 3djfA1 GLY 68 H -0.14 -0.01 0.22 -0.55 8.43 7.96 3djfA1 GLY 68 HA2 -0.32 0.16 0.70 -0.51 4.01 4.04 3djfA1 GLY 68 HA3 -0.77 0.07 0.49 -0.51 4.01 3.30 3djfA1 ASN 69 H -0.45 0.49 0.41 -0.55 8.53 8.43 3djfA1 ASN 69 HA -0.32 0.12 1.03 -0.75 4.76 4.83 3djfA1 ASN 69 HB2 -0.11 -0.06 -0.01 -0.04 2.88 2.67 3djfA1 ASN 69 HB3 -0.06 0.07 -0.11 -0.04 2.79 2.64 3djfA1 ASN 69 HD21 -0.06 0.03 -0.13 -0.04 7.03 6.83 3djfA1 ASN 69 HD22 -0.10 -0.05 -0.07 -0.04 7.74 7.48 3djfA1 LEU 70 H 0.04 0.94 0.39 -0.55 8.37 9.19 3djfA1 LEU 70 HA 0.06 0.20 0.97 -0.75 4.35 4.82 3djfA1 LEU 70 HB2 0.10 0.03 0.12 -0.04 1.64 1.85 3djfA1 LEU 70 HB3 0.27 -0.01 0.06 -0.04 1.64 1.93 3djfA1 LEU 70 HG -0.12 -0.01 -0.06 -0.04 1.64 1.41 3djfA1 LEU 70 HD13 0.10 0.00 -0.03 -0.04 0.93 0.97 3djfA1 LEU 70 HD23 0.02 0.01 -0.07 -0.04 0.89 0.81 3djfA1 ILE 71 H -0.10 0.53 0.29 -0.55 8.25 8.42 3djfA1 ILE 71 HA 0.09 0.32 1.23 -0.75 4.18 5.07 3djfA1 ILE 71 HB -0.03 -0.10 0.14 -0.04 1.89 1.86 3djfA1 ILE 71 HG12 0.01 0.03 -0.14 -0.04 1.49 1.34 3djfA1 ILE 71 HG13 -0.01 -0.12 -0.51 -0.04 1.21 0.52 3djfA1 ILE 71 HG23 0.02 0.04 -0.21 -0.04 0.93 0.74 3djfA1 ILE 71 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.72 3djfA1 PHE 72 H 0.35 0.52 0.34 -0.55 8.34 9.00 3djfA1 PHE 72 HA 0.02 0.32 1.04 -0.75 4.62 5.24 3djfA1 PHE 72 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 3djfA1 PHE 72 HB3 0.01 -0.01 0.13 -0.04 3.06 3.15 3djfA1 PHE 72 HD2 0.01 0.06 -0.09 -0.04 7.28 7.22 3djfA1 PHE 72 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 3djfA1 PHE 72 HZ 0.01 -0.01 -0.10 -0.04 7.32 7.19 3djfA1 GLY 73 H 0.14 0.41 0.32 -0.55 8.43 8.74 3djfA1 GLY 73 HA2 0.08 0.09 0.28 -0.51 4.01 3.95 3djfA1 GLY 73 HA3 0.06 0.11 0.42 -0.51 4.01 4.09 3djfA1 THR 74 H 0.03 0.65 0.26 -0.55 8.28 8.68 3djfA1 THR 74 HA 0.03 0.39 1.12 -0.75 4.39 5.17 3djfA1 THR 74 HB 0.02 -0.09 -0.17 -0.04 4.32 4.04 3djfA1 THR 74 HG23 0.03 0.02 -0.24 -0.04 1.22 0.98 3djfA1 LEU 75 H 0.02 0.50 0.14 -0.55 8.37 8.48 3djfA1 LEU 75 HA 0.02 0.08 0.74 -0.75 4.35 4.44 3djfA1 LEU 75 HB2 0.02 0.03 -0.48 -0.04 1.64 1.17 3djfA1 LEU 75 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 3djfA1 LEU 75 HG 0.04 -0.01 -0.16 -0.04 1.64 1.47 3djfA1 LEU 75 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 3djfA1 LEU 75 HD23 0.04 -0.01 -0.21 -0.04 0.89 0.67 3djfA1 SER 76 H 0.02 0.18 0.11 -0.55 8.46 8.23 3djfA1 SER 76 HA 0.02 0.03 0.32 -0.75 4.49 4.10 3djfA1 SER 76 HB2 0.01 0.15 -0.03 -0.04 3.95 4.03 3djfA1 SER 76 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 3djfA1 GLY 77 H 0.01 -0.01 -0.34 -0.55 8.43 7.55 3djfA1 GLY 77 HA2 0.01 -0.04 0.20 -0.51 4.01 3.67 3djfA1 GLY 77 HA3 0.01 0.12 0.29 -0.51 4.01 3.92 3djfA1 ARG 78 H 0.01 0.44 -0.54 -0.55 8.46 7.81 3djfA1 ARG 78 HA 0.01 0.21 0.99 -0.75 4.34 4.79 3djfA1 ARG 78 HB2 -0.00 0.02 -0.02 -0.04 1.90 1.86 3djfA1 ARG 78 HB3 -0.00 -0.04 -0.00 -0.04 1.80 1.72 3djfA1 ARG 78 HG2 -0.00 0.18 -0.22 -0.04 1.67 1.58 3djfA1 ARG 78 HG3 -0.02 0.06 -0.06 -0.04 1.67 1.62 3djfA1 ARG 78 HD2 -0.00 0.03 -0.05 -0.04 3.22 3.15 3djfA1 ARG 78 HD3 -0.01 0.05 -0.10 -0.04 3.22 3.12 3djfA1 LYS 79 H 0.02 0.19 0.18 -0.55 8.42 8.25 3djfA1 LYS 79 HA 0.03 0.25 0.80 -0.75 4.32 4.66 3djfA1 LYS 79 HB2 0.03 0.01 0.24 -0.04 1.87 2.11 3djfA1 LYS 79 HB3 0.06 0.05 -0.05 -0.04 1.79 1.81 3djfA1 LYS 79 HG2 0.05 0.01 -0.05 -0.04 1.46 1.43 3djfA1 LYS 79 HG3 0.03 -0.06 -0.05 -0.04 1.46 1.33 3djfA1 LYS 79 HD2 0.04 0.03 0.05 -0.04 1.69 1.76 3djfA1 LYS 79 HD3 0.03 -0.05 0.01 -0.04 1.68 1.62 3djfA1 LYS 79 HE2 0.02 -0.04 0.06 -0.04 2.99 2.99 3djfA1 LYS 79 HE3 0.03 0.11 0.10 -0.04 2.99 3.19 3djfA1 VAL 80 H 0.03 0.63 0.38 -0.55 8.24 8.73 3djfA1 VAL 80 HA -0.01 0.12 1.11 -0.75 4.13 4.60 3djfA1 VAL 80 HB -0.02 0.04 -0.04 -0.04 2.12 2.06 3djfA1 VAL 80 HG13 0.00 0.01 -0.31 -0.04 0.97 0.63 3djfA1 VAL 80 HG23 -0.00 -0.00 -0.34 -0.04 0.95 0.57 3djfA1 VAL 81 H -0.08 0.60 0.39 -0.55 8.24 8.59 3djfA1 VAL 81 HA -0.43 0.35 0.84 -0.75 4.13 4.14 3djfA1 VAL 81 HB -0.59 0.07 -0.03 -0.04 2.12 1.53 3djfA1 VAL 81 HG13 -0.11 -0.02 -0.01 -0.04 0.97 0.79 3djfA1 VAL 81 HG23 -0.78 -0.01 -0.19 -0.04 0.95 -0.08 3djfA1 VAL 82 H -0.22 0.57 0.28 -0.55 8.24 8.33 3djfA1 VAL 82 HA -0.04 0.18 1.08 -0.75 4.13 4.60 3djfA1 VAL 82 HB -0.05 -0.02 0.12 -0.04 2.12 2.14 3djfA1 VAL 82 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 3djfA1 VAL 82 HG23 -0.03 0.03 -0.24 -0.04 0.95 0.67 3djfA1 MET 83 H 0.01 0.71 0.40 -0.55 8.47 9.04 3djfA1 MET 83 HA 0.12 0.21 0.99 -0.75 4.52 5.07 3djfA1 MET 83 HB2 0.06 -0.02 0.23 -0.04 2.15 2.38 3djfA1 MET 83 HB3 0.13 -0.02 -0.04 -0.04 2.03 2.06 3djfA1 MET 83 HG2 0.24 0.08 -0.00 -0.04 2.63 2.91 3djfA1 MET 83 HG3 0.09 0.00 -0.09 -0.04 2.56 2.52 3djfA1 MET 83 HE3 0.23 0.03 -0.03 -0.04 2.10 2.30 3djfA1 GLN 84 H 0.05 0.80 0.33 -0.55 8.47 9.11 3djfA1 GLN 84 HA -0.01 0.06 0.91 -0.75 4.36 4.57 3djfA1 GLN 84 HB2 -0.04 0.02 0.02 -0.04 2.15 2.11 3djfA1 GLN 84 HB3 -0.10 -0.04 0.32 -0.04 2.02 2.16 3djfA1 GLN 84 HG2 -0.08 -0.02 -0.08 -0.04 2.40 2.19 3djfA1 GLN 84 HG3 -0.04 -0.03 0.03 -0.04 2.39 2.31 3djfA1 GLN 84 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 3djfA1 GLN 84 HE22 -0.03 -0.04 -0.00 -0.04 7.69 7.57 3djfA1 GLY 85 H -0.01 0.17 0.01 -0.55 8.43 8.05 3djfA1 GLY 85 HA2 -0.07 -0.06 0.42 -0.51 4.01 3.79 3djfA1 GLY 85 HA3 -0.06 0.16 0.92 -0.51 4.01 4.52 3djfA1 ARG 86 H -0.16 0.06 0.13 -0.55 8.46 7.94 3djfA1 ARG 86 HA -0.11 0.28 0.78 -0.75 4.34 4.53 3djfA1 ARG 86 HB2 -0.50 -0.06 -0.07 -0.04 1.90 1.24 3djfA1 ARG 86 HB3 -0.19 -0.04 0.06 -0.04 1.80 1.59 3djfA1 ARG 86 HG2 -0.01 0.08 -0.11 -0.04 1.67 1.59 3djfA1 ARG 86 HG3 -0.04 -0.05 -0.02 -0.04 1.67 1.52 3djfA1 ARG 86 HD2 0.06 0.13 -0.08 -0.04 3.22 3.29 3djfA1 ARG 86 HD3 0.12 -0.07 -0.01 -0.04 3.22 3.21 3djfA1 PHE 87 H -0.05 0.21 0.09 -0.55 8.34 8.04 3djfA1 PHE 87 HA -0.23 0.16 0.86 -0.75 4.62 4.66 3djfA1 PHE 87 HB2 -0.31 -0.00 0.08 -0.04 3.15 2.88 3djfA1 PHE 87 HB3 -0.65 0.00 -0.08 -0.04 3.06 2.28 3djfA1 PHE 87 HD2 -1.05 -0.05 -0.09 -0.04 7.28 6.04 3djfA1 PHE 87 HE2 -0.27 0.14 -0.33 -0.04 7.38 6.88 3djfA1 PHE 87 HZ -0.18 0.22 -0.41 -0.04 7.32 6.92 3djfA1 HIS 88 H 0.04 0.23 0.10 -0.55 8.41 8.23 3djfA1 HIS 88 HA -0.07 0.14 0.91 -0.75 4.63 4.86 3djfA1 HIS 88 HB2 -0.76 0.03 0.09 -0.04 3.26 2.59 3djfA1 HIS 88 HB3 -0.95 0.01 0.07 -0.04 3.20 2.29 3djfA1 HIS 88 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 3djfA1 HIS 88 HE1 0.09 0.02 -0.04 -0.04 7.75 7.78 3djfA1 MET 89 H 0.04 0.19 0.21 -0.55 8.47 8.35 3djfA1 MET 89 HA 0.05 0.15 0.34 -0.75 4.52 4.30 3djfA1 MET 89 HB2 0.07 0.05 0.15 -0.04 2.15 2.38 3djfA1 MET 89 HB3 0.05 0.08 0.03 -0.04 2.03 2.15 3djfA1 MET 89 HG2 0.08 -0.08 0.09 -0.04 2.63 2.68 3djfA1 MET 89 HG3 0.09 -0.00 0.02 -0.04 2.56 2.63 3djfA1 MET 89 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 3djfA1 TYR 90 H -0.15 0.10 -0.08 -0.55 8.29 7.62 3djfA1 TYR 90 HA 0.00 0.14 0.33 -0.75 4.56 4.27 3djfA1 TYR 90 HB2 -0.03 -0.00 -0.04 -0.04 3.06 2.94 3djfA1 TYR 90 HB3 -0.02 0.27 0.11 -0.04 2.98 3.29 3djfA1 TYR 90 HD2 -0.03 0.14 -0.16 -0.04 7.15 7.05 3djfA1 TYR 90 HE2 -0.18 -0.00 -0.03 -0.04 6.85 6.60 3djfA1 GLU 91 H -0.35 0.28 -0.54 -0.55 8.60 7.45 3djfA1 GLU 91 HA -0.01 0.10 0.56 -0.75 4.29 4.19 3djfA1 GLU 91 HB2 -0.32 0.11 0.11 -0.04 2.09 1.95 3djfA1 GLU 91 HB3 -0.41 0.03 0.08 -0.04 1.99 1.66 3djfA1 GLU 91 HG2 -0.21 -0.11 -0.01 -0.04 2.34 1.96 3djfA1 GLU 91 HG3 0.03 -0.04 0.06 -0.04 2.34 2.34 3djfA1 GLY 92 H -0.10 0.52 -0.24 -0.55 8.43 8.06 3djfA1 GLY 92 HA2 -0.05 0.04 0.25 -0.51 4.01 3.74 3djfA1 GLY 92 HA3 -0.12 0.12 0.68 -0.51 4.01 4.19 3djfA1 TYR 93 H -0.10 0.06 -0.06 -0.55 8.29 7.63 3djfA1 TYR 93 HA -0.01 0.09 0.44 -0.75 4.56 4.33 3djfA1 TYR 93 HB2 0.00 -0.05 -0.13 -0.04 3.06 2.84 3djfA1 TYR 93 HB3 -0.03 -0.01 -0.05 -0.04 2.98 2.85 3djfA1 TYR 93 HD2 0.03 -0.00 -0.06 -0.04 7.15 7.08 3djfA1 TYR 93 HE2 0.04 -0.01 0.04 -0.04 6.85 6.89 3djfA1 SER 94 H 0.08 0.09 0.15 -0.55 8.46 8.24 3djfA1 SER 94 HA 0.01 0.21 0.51 -0.75 4.49 4.47 3djfA1 SER 94 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.01 3djfA1 SER 94 HB3 -0.00 0.15 0.13 -0.04 3.93 4.17 3djfA1 ASN 95 H -0.02 0.23 0.15 -0.55 8.53 8.34 3djfA1 ASN 95 HA -0.03 0.04 0.48 -0.75 4.76 4.49 3djfA1 ASN 95 HB2 -0.04 -0.05 0.16 -0.04 2.88 2.91 3djfA1 ASN 95 HB3 -0.05 0.28 0.11 -0.04 2.79 3.09 3djfA1 ASN 95 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.90 3djfA1 ASN 95 HD22 -0.02 0.08 0.01 -0.04 7.74 7.76 3djfA1 ASP 96 H -0.07 0.07 -0.12 -0.55 8.40 7.73 3djfA1 ASP 96 HA -0.13 0.09 0.34 -0.75 4.63 4.18 3djfA1 ASP 96 HB2 -0.08 -0.04 0.06 -0.04 2.71 2.60 3djfA1 ASP 96 HB3 -0.12 0.32 0.01 -0.04 2.70 2.87 3djfA1 THR 97 H -0.13 -0.03 -0.29 -0.55 8.28 7.29 3djfA1 THR 97 HA -0.35 0.18 0.42 -0.75 4.39 3.89 3djfA1 THR 97 HB -0.13 -0.03 0.09 -0.04 4.32 4.22 3djfA1 THR 97 HG23 -0.64 0.01 -0.16 -0.04 1.22 0.39 3djfA1 VAL 98 H -0.17 0.46 -0.22 -0.55 8.24 7.76 3djfA1 VAL 98 HA -0.32 0.03 0.42 -0.75 4.13 3.50 3djfA1 VAL 98 HB -0.08 0.10 0.04 -0.04 2.12 2.13 3djfA1 VAL 98 HG13 -0.06 -0.04 -0.09 -0.04 0.97 0.74 3djfA1 VAL 98 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 3djfA1 ALA 99 H -0.20 0.37 -0.34 -0.55 8.40 7.68 3djfA1 ALA 99 HA -0.17 -0.00 0.39 -0.75 4.34 3.80 3djfA1 ALA 99 HB3 -0.18 0.00 0.06 -0.04 1.41 1.25 3djfA1 LEU 100 H -0.31 0.48 -0.11 -0.55 8.37 7.88 3djfA1 LEU 100 HA -0.27 -0.04 0.23 -0.75 4.35 3.52 3djfA1 LEU 100 HB2 -0.27 0.05 0.10 -0.04 1.64 1.48 3djfA1 LEU 100 HB3 -0.44 0.12 0.14 -0.04 1.64 1.42 3djfA1 LEU 100 HG -0.19 -0.13 -0.06 -0.04 1.64 1.21 3djfA1 LEU 100 HD13 -0.16 0.01 -0.15 -0.04 0.93 0.60 3djfA1 LEU 100 HD23 -0.40 0.01 -0.19 -0.04 0.89 0.27 3djfA1 PRO 101 HA -0.14 0.07 0.39 -0.51 4.44 4.25 3djfA1 PRO 101 HB2 -0.14 -0.01 -0.03 -0.04 2.28 2.06 3djfA1 PRO 101 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 3djfA1 PRO 101 HG2 -0.56 0.00 0.03 -0.04 2.03 1.47 3djfA1 PRO 101 HG3 -1.07 0.05 0.05 -0.04 2.03 1.02 3djfA1 PRO 101 HD2 -0.40 0.20 -0.38 -0.04 3.68 3.06 3djfA1 PRO 101 HD3 -0.63 0.19 0.12 -0.04 3.65 3.29 3djfA1 ILE 102 H -0.16 0.31 -0.32 -0.55 8.25 7.53 3djfA1 ILE 102 HA -0.04 0.02 0.38 -0.75 4.18 3.78 3djfA1 ILE 102 HB -0.12 0.15 0.05 -0.04 1.89 1.93 3djfA1 ILE 102 HG12 -0.10 0.11 0.05 -0.04 1.49 1.50 3djfA1 ILE 102 HG13 -0.08 -0.06 0.04 -0.04 1.21 1.07 3djfA1 ILE 102 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.68 3djfA1 ILE 102 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.69 3djfA1 ARG 103 H -0.21 0.49 -0.07 -0.55 8.46 8.12 3djfA1 ARG 103 HA -0.15 0.08 0.49 -0.75 4.34 4.01 3djfA1 ARG 103 HB2 -0.42 0.05 0.06 -0.04 1.90 1.55 3djfA1 ARG 103 HB3 -0.84 -0.06 -0.03 -0.04 1.80 0.84 3djfA1 ARG 103 HG2 -0.77 0.03 -0.02 -0.04 1.67 0.87 3djfA1 ARG 103 HG3 -0.38 0.01 -0.04 -0.04 1.67 1.22 3djfA1 ARG 103 HD2 -0.52 -0.03 -0.07 -0.04 3.22 2.55 3djfA1 ARG 103 HD3 -1.63 -0.01 -0.05 -0.04 3.22 1.48 3djfA1 VAL 104 H -0.08 0.61 -0.21 -0.55 8.24 8.01 3djfA1 VAL 104 HA 0.05 0.01 0.37 -0.75 4.13 3.80 3djfA1 VAL 104 HB 0.08 0.11 0.11 -0.04 2.12 2.37 3djfA1 VAL 104 HG13 0.15 -0.01 -0.20 -0.04 0.97 0.87 3djfA1 VAL 104 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 3djfA1 MET 105 H 0.02 0.39 -0.29 -0.55 8.47 8.05 3djfA1 MET 105 HA 0.07 0.01 0.28 -0.75 4.52 4.12 3djfA1 MET 105 HB2 0.01 0.18 0.10 -0.04 2.15 2.40 3djfA1 MET 105 HB3 0.02 -0.08 -0.08 -0.04 2.03 1.85 3djfA1 MET 105 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.52 3djfA1 MET 105 HG3 0.03 0.27 0.04 -0.04 2.56 2.86 3djfA1 MET 105 HE3 0.01 -0.01 -0.16 -0.04 2.10 1.89 3djfA1 LYS 106 H 0.04 0.36 -0.29 -0.55 8.42 7.97 3djfA1 LYS 106 HA 0.05 0.14 0.34 -0.75 4.32 4.10 3djfA1 LYS 106 HB2 0.08 -0.02 0.10 -0.04 1.87 1.99 3djfA1 LYS 106 HB3 0.17 0.12 0.18 -0.04 1.79 2.22 3djfA1 LYS 106 HG2 0.22 -0.04 0.04 -0.04 1.46 1.64 3djfA1 LYS 106 HG3 0.11 -0.04 -0.20 -0.04 1.46 1.29 3djfA1 LYS 106 HD2 0.05 0.03 0.05 -0.04 1.69 1.78 3djfA1 LYS 106 HD3 0.06 0.14 0.03 -0.04 1.68 1.87 3djfA1 LYS 106 HE2 0.04 -0.04 0.04 -0.04 2.99 2.99 3djfA1 LYS 106 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3djfA1 LEU 107 H 0.12 0.40 -0.15 -0.55 8.37 8.19 3djfA1 LEU 107 HA 0.06 0.03 0.43 -0.75 4.35 4.12 3djfA1 LEU 107 HB2 0.08 0.10 0.05 -0.04 1.64 1.82 3djfA1 LEU 107 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 3djfA1 LEU 107 HG 0.24 0.13 -0.01 -0.04 1.64 1.95 3djfA1 LEU 107 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 3djfA1 LEU 107 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3djfA1 LEU 108 H 0.08 0.35 -0.39 -0.55 8.37 7.86 3djfA1 LEU 108 HA 0.09 0.05 0.57 -0.75 4.35 4.30 3djfA1 LEU 108 HB2 0.12 0.02 0.09 -0.04 1.64 1.82 3djfA1 LEU 108 HB3 0.17 -0.03 0.08 -0.04 1.64 1.81 3djfA1 LEU 108 HG 0.12 0.15 -0.03 -0.04 1.64 1.84 3djfA1 LEU 108 HD13 0.29 -0.05 -0.12 -0.04 0.93 1.02 3djfA1 LEU 108 HD23 0.11 0.01 -0.00 -0.04 0.89 0.96 3djfA1 GLY 109 H 0.06 0.37 -0.28 -0.55 8.43 8.03 3djfA1 GLY 109 HA2 0.04 -0.04 0.22 -0.51 4.01 3.72 3djfA1 GLY 109 HA3 0.05 0.15 0.83 -0.51 4.01 4.53 3djfA1 VAL 110 H 0.05 0.32 -0.01 -0.55 8.24 8.04 3djfA1 VAL 110 HA 0.02 -0.03 0.04 -0.75 4.13 3.41 3djfA1 VAL 110 HB 0.03 0.00 -0.28 -0.04 2.12 1.83 3djfA1 VAL 110 HG13 0.00 -0.05 -0.39 -0.04 0.97 0.50 3djfA1 VAL 110 HG23 0.02 -0.02 -0.31 -0.04 0.95 0.59 3djfA1 LYS 111 H 0.00 0.51 0.35 -0.55 8.42 8.73 3djfA1 LYS 111 HA 0.00 0.22 0.94 -0.75 4.32 4.73 3djfA1 LYS 111 HB2 -0.01 0.03 0.19 -0.04 1.87 2.04 3djfA1 LYS 111 HB3 -0.00 -0.11 0.15 -0.04 1.79 1.79 3djfA1 LYS 111 HG2 0.01 0.27 0.08 -0.04 1.46 1.78 3djfA1 LYS 111 HG3 0.00 -0.11 0.09 -0.04 1.46 1.40 3djfA1 LYS 111 HD2 0.00 -0.12 0.07 -0.04 1.69 1.60 3djfA1 LYS 111 HD3 0.01 0.14 -0.07 -0.04 1.68 1.72 3djfA1 LYS 111 HE2 0.01 0.21 0.02 -0.04 2.99 3.19 3djfA1 LYS 111 HE3 0.00 -0.12 0.04 -0.04 2.99 2.86 3djfA1 ILE 112 H -0.01 0.25 0.34 -0.55 8.25 8.28 3djfA1 ILE 112 HA -0.01 0.28 1.04 -0.75 4.18 4.73 3djfA1 ILE 112 HB -0.03 -0.01 0.15 -0.04 1.89 1.96 3djfA1 ILE 112 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.40 3djfA1 ILE 112 HG13 -0.02 -0.01 -0.33 -0.04 1.21 0.80 3djfA1 ILE 112 HG23 -0.04 -0.02 -0.25 -0.04 0.93 0.57 3djfA1 ILE 112 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 3djfA1 LEU 113 H -0.00 0.89 0.31 -0.55 8.37 9.02 3djfA1 LEU 113 HA 0.01 0.25 1.10 -0.75 4.35 4.96 3djfA1 LEU 113 HB2 -0.01 0.03 -0.06 -0.04 1.64 1.56 3djfA1 LEU 113 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.66 3djfA1 LEU 113 HG 0.01 -0.05 -0.41 -0.04 1.64 1.15 3djfA1 LEU 113 HD13 0.01 0.04 -0.17 -0.04 0.93 0.77 3djfA1 LEU 113 HD23 -0.02 -0.03 -0.17 -0.04 0.89 0.63 3djfA1 MET 114 H 0.04 0.89 0.39 -0.55 8.47 9.23 3djfA1 MET 114 HA 0.09 0.27 1.09 -0.75 4.52 5.21 3djfA1 MET 114 HB2 0.11 -0.03 0.11 -0.04 2.15 2.30 3djfA1 MET 114 HB3 -0.04 -0.05 -0.01 -0.04 2.03 1.89 3djfA1 MET 114 HG2 -0.06 -0.01 -0.12 -0.04 2.63 2.40 3djfA1 MET 114 HG3 -0.03 0.02 -0.25 -0.04 2.56 2.26 3djfA1 MET 114 HE3 -0.81 -0.00 -0.07 -0.04 2.10 1.17 3djfA1 VAL 115 H 0.03 0.70 0.40 -0.55 8.24 8.81 3djfA1 VAL 115 HA 0.11 0.27 1.09 -0.75 4.13 4.84 3djfA1 VAL 115 HB 0.02 0.02 -0.09 -0.04 2.12 2.03 3djfA1 VAL 115 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 3djfA1 VAL 115 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 3djfA1 SER 116 H 0.04 0.39 0.30 -0.55 8.46 8.64 3djfA1 SER 116 HA 0.03 0.32 1.10 -0.75 4.49 5.19 3djfA1 SER 116 HB2 -0.03 0.11 0.09 -0.04 3.95 4.08 3djfA1 SER 116 HB3 -0.18 0.03 -0.06 -0.04 3.93 3.68 3djfA1 ASN 117 H 0.05 0.61 0.42 -0.55 8.53 9.07 3djfA1 ASN 117 HA 0.07 -0.12 0.51 -0.75 4.76 4.47 3djfA1 ASN 117 HB2 0.11 -0.04 0.17 -0.04 2.88 3.08 3djfA1 ASN 117 HB3 0.05 0.09 -0.06 -0.04 2.79 2.83 3djfA1 ASN 117 HD21 -0.35 0.01 -0.28 -0.04 7.03 6.36 3djfA1 ASN 117 HD22 -0.14 -0.02 -0.30 -0.04 7.74 7.25 3djfA1 ALA 118 H 0.10 0.12 0.24 -0.55 8.40 8.32 3djfA1 ALA 118 HA 0.10 0.30 1.09 -0.75 4.34 5.08 3djfA1 ALA 118 HB3 0.08 -0.01 0.12 -0.04 1.41 1.56 3djfA1 ALA 119 H 0.09 0.64 0.37 -0.55 8.40 8.96 3djfA1 ALA 119 HA 0.08 0.17 0.86 -0.75 4.34 4.69 3djfA1 ALA 119 HB3 0.11 -0.01 -0.22 -0.04 1.41 1.25 3djfA1 GLY 120 H 0.01 0.65 0.38 -0.55 8.43 8.93 3djfA1 GLY 120 HA2 0.02 0.17 0.78 -0.51 4.01 4.47 3djfA1 GLY 120 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 3djfA1 GLY 121 H -0.01 0.59 0.37 -0.55 8.43 8.83 3djfA1 GLY 121 HA2 -0.02 0.12 0.78 -0.51 4.01 4.39 3djfA1 GLY 121 HA3 -0.03 0.07 0.34 -0.51 4.01 3.89 3djfA1 LEU 122 H -0.02 0.55 0.29 -0.55 8.37 8.64 3djfA1 LEU 122 HA -0.02 0.06 0.62 -0.75 4.35 4.25 3djfA1 LEU 122 HB2 -0.02 0.07 -0.19 -0.04 1.64 1.46 3djfA1 LEU 122 HB3 -0.01 0.01 -0.10 -0.04 1.64 1.50 3djfA1 LEU 122 HG -0.03 -0.06 -0.31 -0.04 1.64 1.20 3djfA1 LEU 122 HD13 -0.04 -0.02 -0.41 -0.04 0.93 0.42 3djfA1 LEU 122 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.70 3djfA1 ASN 123 H -0.02 0.36 0.28 -0.55 8.53 8.60 3djfA1 ASN 123 HA -0.01 0.06 0.46 -0.75 4.76 4.51 3djfA1 ASN 123 HB2 -0.01 0.03 0.22 -0.04 2.88 3.08 3djfA1 ASN 123 HB3 -0.04 -0.03 0.13 -0.04 2.79 2.81 3djfA1 ASN 123 HD21 0.02 0.04 0.00 -0.04 7.03 7.06 3djfA1 ASN 123 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3djfA1 ARG 124 H -0.01 0.13 0.21 -0.55 8.46 8.24 3djfA1 ARG 124 HA -0.02 0.18 0.24 -0.75 4.34 3.99 3djfA1 ARG 124 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 3djfA1 ARG 124 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 3djfA1 ARG 124 HG2 -0.01 0.04 0.11 -0.04 1.67 1.77 3djfA1 ARG 124 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 3djfA1 ARG 124 HD2 -0.01 -0.07 0.02 -0.04 3.22 3.13 3djfA1 ARG 124 HD3 -0.01 -0.03 0.05 -0.04 3.22 3.19 3djfA1 SER 125 H -0.02 -0.02 -0.43 -0.55 8.46 7.44 3djfA1 SER 125 HA -0.00 0.19 0.66 -0.75 4.49 4.58 3djfA1 SER 125 HB2 0.04 0.04 0.08 -0.04 3.95 4.06 3djfA1 SER 125 HB3 0.02 -0.05 0.01 -0.04 3.93 3.86 3djfA1 LEU 126 H -0.06 0.30 -0.33 -0.55 8.37 7.73 3djfA1 LEU 126 HA -0.22 0.09 0.49 -0.75 4.35 3.95 3djfA1 LEU 126 HB2 -0.08 0.12 -0.03 -0.04 1.64 1.61 3djfA1 LEU 126 HB3 -0.13 -0.02 -0.06 -0.04 1.64 1.40 3djfA1 LEU 126 HG -0.12 -0.10 -0.06 -0.04 1.64 1.32 3djfA1 LEU 126 HD13 -0.06 -0.03 -0.04 -0.04 0.93 0.77 3djfA1 LEU 126 HD23 -0.43 0.01 -0.12 -0.04 0.89 0.31 3djfA1 LYS 127 H -0.09 0.18 0.15 -0.55 8.42 8.10 3djfA1 LYS 127 HA -0.04 0.18 0.87 -0.75 4.32 4.57 3djfA1 LYS 127 HB2 -0.02 0.06 -0.04 -0.04 1.87 1.82 3djfA1 LYS 127 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.77 3djfA1 LYS 127 HG2 -0.01 0.09 -0.27 -0.04 1.46 1.23 3djfA1 LYS 127 HG3 0.01 0.03 -0.09 -0.04 1.46 1.37 3djfA1 LYS 127 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3djfA1 LYS 127 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 3djfA1 LYS 127 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3djfA1 LYS 127 HE3 0.03 0.05 -0.04 -0.04 2.99 2.99 3djfA1 LEU 128 H -0.04 0.12 0.07 -0.55 8.37 7.98 3djfA1 LEU 128 HA -0.04 0.02 0.35 -0.75 4.35 3.93 3djfA1 LEU 128 HB2 -0.03 -0.03 0.12 -0.04 1.64 1.66 3djfA1 LEU 128 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 3djfA1 LEU 128 HG -0.04 0.05 -0.05 -0.04 1.64 1.57 3djfA1 LEU 128 HD13 -0.03 0.02 -0.19 -0.04 0.93 0.68 3djfA1 LEU 128 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 3djfA1 GLY 129 H -0.05 0.63 0.33 -0.55 8.43 8.79 3djfA1 GLY 129 HA2 -0.11 -0.04 0.35 -0.51 4.01 3.70 3djfA1 GLY 129 HA3 -0.12 0.06 0.50 -0.51 4.01 3.93 3djfA1 ASP 130 H -0.09 0.40 -0.20 -0.55 8.40 7.96 3djfA1 ASP 130 HA -0.16 0.12 0.61 -0.75 4.63 4.45 3djfA1 ASP 130 HB2 -0.07 -0.03 0.14 -0.04 2.71 2.71 3djfA1 ASP 130 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 3djfA1 PHE 131 H 0.09 0.68 0.31 -0.55 8.34 8.86 3djfA1 PHE 131 HA 0.18 0.20 0.98 -0.75 4.62 5.23 3djfA1 PHE 131 HB2 0.15 -0.00 0.05 -0.04 3.15 3.31 3djfA1 PHE 131 HB3 0.50 -0.05 -0.08 -0.04 3.06 3.39 3djfA1 PHE 131 HD2 0.02 -0.00 -0.09 -0.04 7.28 7.16 3djfA1 PHE 131 HE2 -0.17 -0.03 -0.08 -0.04 7.38 7.06 3djfA1 PHE 131 HZ -0.05 -0.04 -0.07 -0.04 7.32 7.12 3djfA1 VAL 132 H 0.29 0.77 0.19 -0.55 8.24 8.95 3djfA1 VAL 132 HA 0.25 0.27 0.96 -0.75 4.13 4.87 3djfA1 VAL 132 HB 0.13 -0.10 0.01 -0.04 2.12 2.12 3djfA1 VAL 132 HG13 0.09 -0.01 -0.41 -0.04 0.97 0.60 3djfA1 VAL 132 HG23 0.05 0.01 -0.32 -0.04 0.95 0.65 3djfA1 ILE 133 H 0.26 0.68 0.20 -0.55 8.25 8.85 3djfA1 ILE 133 HA 0.02 0.04 0.73 -0.75 4.18 4.20 3djfA1 ILE 133 HB 0.19 0.02 0.20 -0.04 1.89 2.25 3djfA1 ILE 133 HG12 0.32 -0.03 -0.03 -0.04 1.49 1.71 3djfA1 ILE 133 HG13 0.50 -0.02 -0.00 -0.04 1.21 1.64 3djfA1 ILE 133 HG23 0.09 0.01 -0.14 -0.04 0.93 0.85 3djfA1 ILE 133 HD13 0.45 0.01 -0.08 -0.04 0.88 1.22 3djfA1 LEU 134 H -0.19 0.63 0.39 -0.55 8.37 8.66 3djfA1 LEU 134 HA -0.16 0.10 0.70 -0.75 4.35 4.24 3djfA1 LEU 134 HB2 -0.53 0.04 0.14 -0.04 1.64 1.25 3djfA1 LEU 134 HB3 -1.10 -0.02 -0.04 -0.04 1.64 0.43 3djfA1 LEU 134 HG -0.13 -0.04 -0.03 -0.04 1.64 1.41 3djfA1 LEU 134 HD13 -0.12 0.01 -0.28 -0.04 0.93 0.50 3djfA1 LEU 134 HD23 -0.42 -0.02 -0.15 -0.04 0.89 0.26 3djfA1 LYS 135 H -0.12 0.49 0.42 -0.55 8.42 8.66 3djfA1 LYS 135 HA 0.01 0.25 0.93 -0.75 4.32 4.75 3djfA1 LYS 135 HB2 0.04 0.01 0.14 -0.04 1.87 2.02 3djfA1 LYS 135 HB3 0.03 0.00 -0.00 -0.04 1.79 1.78 3djfA1 LYS 135 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.38 3djfA1 LYS 135 HG3 0.01 -0.00 -0.24 -0.04 1.46 1.20 3djfA1 LYS 135 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 3djfA1 LYS 135 HD3 0.05 0.00 -0.08 -0.04 1.68 1.61 3djfA1 LYS 135 HE2 0.04 -0.02 -0.25 -0.04 2.99 2.72 3djfA1 LYS 135 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.86 3djfA1 ASP 136 H -0.21 0.28 0.32 -0.55 8.40 8.24 3djfA1 ASP 136 HA 0.13 0.09 0.46 -0.75 4.63 4.55 3djfA1 ASP 136 HB2 0.03 0.10 -0.32 -0.04 2.71 2.48 3djfA1 ASP 136 HB3 0.02 -0.05 -0.07 -0.04 2.70 2.55 3djfA1 HIS 137 H -0.09 0.29 0.22 -0.55 8.41 8.28 3djfA1 HIS 137 HA 0.12 0.12 0.80 -0.75 4.63 4.91 3djfA1 HIS 137 HB2 0.22 0.07 0.13 -0.04 3.26 3.64 3djfA1 HIS 137 HB3 0.16 -0.01 -0.14 -0.04 3.20 3.16 3djfA1 HIS 137 HD2 0.17 -0.10 -0.62 -0.04 6.97 6.37 3djfA1 HIS 137 HE1 -0.04 0.06 -0.09 -0.04 7.75 7.64 3djfA1 ILE 138 H 0.28 0.58 0.32 -0.55 8.25 8.89 3djfA1 ILE 138 HA 0.26 0.19 0.84 -0.75 4.18 4.72 3djfA1 ILE 138 HB 0.11 -0.07 0.13 -0.04 1.89 2.03 3djfA1 ILE 138 HG12 0.11 0.09 -0.02 -0.04 1.49 1.63 3djfA1 ILE 138 HG13 0.10 -0.06 -0.36 -0.04 1.21 0.85 3djfA1 ILE 138 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.85 3djfA1 ILE 138 HD13 0.05 0.02 -0.11 -0.04 0.88 0.81 3djfA1 TYR 139 H 0.34 0.28 0.01 -0.55 8.29 8.37 3djfA1 TYR 139 HA 0.02 0.08 0.60 -0.75 4.56 4.51 3djfA1 TYR 139 HB2 -0.02 0.07 -0.01 -0.04 3.06 3.06 3djfA1 TYR 139 HB3 0.09 0.05 0.18 -0.04 2.98 3.27 3djfA1 TYR 139 HD2 0.02 0.09 -0.02 -0.04 7.15 7.20 3djfA1 TYR 139 HE2 -0.00 0.05 -0.04 -0.04 6.85 6.82 3djfA1 LEU 140 H 0.14 0.33 0.20 -0.55 8.37 8.49 3djfA1 LEU 140 HA 0.01 0.05 0.26 -0.75 4.35 3.92 3djfA1 LEU 140 HB2 0.04 0.22 0.24 -0.04 1.64 2.09 3djfA1 LEU 140 HB3 0.01 -0.00 0.04 -0.04 1.64 1.64 3djfA1 LEU 140 HG 0.05 0.01 0.03 -0.04 1.64 1.70 3djfA1 LEU 140 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 3djfA1 LEU 140 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 3djfA1 PRO 141 HA -0.10 0.14 0.43 -0.51 4.44 4.40 3djfA1 PRO 141 HB2 -0.18 0.04 -0.14 -0.04 2.28 1.97 3djfA1 PRO 141 HB3 -0.04 0.11 0.01 -0.04 2.02 2.07 3djfA1 PRO 141 HG2 0.15 0.04 -0.08 -0.04 2.03 2.10 3djfA1 PRO 141 HG3 0.04 -0.00 0.00 -0.04 2.03 2.03 3djfA1 PRO 141 HD2 0.18 -0.05 -0.04 -0.04 3.68 3.72 3djfA1 PRO 141 HD3 0.06 0.30 0.17 -0.04 3.65 4.14 3djfA1 GLY 142 H -1.10 0.12 -0.43 -0.55 8.43 6.48 3djfA1 GLY 142 HA2 -0.54 -0.04 0.28 -0.51 4.01 3.21 3djfA1 GLY 142 HA3 -1.00 0.04 0.23 -0.51 4.01 2.77 3djfA1 LEU 143 H -0.16 0.54 -0.02 -0.55 8.37 8.18 3djfA1 LEU 143 HA -0.03 0.05 0.48 -0.75 4.35 4.10 3djfA1 LEU 143 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 3djfA1 LEU 143 HB3 -0.01 0.00 0.04 -0.04 1.64 1.64 3djfA1 LEU 143 HG 0.04 0.01 -0.02 -0.04 1.64 1.63 3djfA1 LEU 143 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3djfA1 LEU 143 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 3djfA1 GLY 144 H -0.12 0.19 -0.68 -0.55 8.43 7.28 3djfA1 GLY 144 HA2 -0.03 0.14 0.53 -0.51 4.01 4.14 3djfA1 GLY 144 HA3 -0.05 -0.01 0.29 -0.51 4.01 3.73 3djfA1 LEU 145 H -0.07 0.34 -0.31 -0.55 8.37 7.78 3djfA1 LEU 145 HA -0.04 -0.00 0.31 -0.75 4.35 3.87 3djfA1 LEU 145 HB2 -0.02 -0.01 -0.44 -0.04 1.64 1.12 3djfA1 LEU 145 HB3 -0.02 0.09 0.28 -0.04 1.64 1.95 3djfA1 LEU 145 HG -0.01 -0.02 0.13 -0.04 1.64 1.70 3djfA1 LEU 145 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3djfA1 LEU 145 HD23 -0.01 -0.00 0.00 -0.04 0.89 0.84 3djfA1 ASN 146 H -0.11 0.50 -0.14 -0.55 8.53 8.23 3djfA1 ASN 146 HA -0.04 0.25 0.84 -0.75 4.76 5.06 3djfA1 ASN 146 HB2 -0.07 0.01 0.02 -0.04 2.88 2.79 3djfA1 ASN 146 HB3 -0.03 -0.07 0.11 -0.04 2.79 2.76 3djfA1 ASN 146 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 3djfA1 ASN 146 HD22 -0.03 -0.07 -0.05 -0.04 7.74 7.54 3djfA1 ASN 147 H -0.08 0.13 -0.21 -0.55 8.53 7.82 3djfA1 ASN 147 HA -0.11 -0.04 0.43 -0.75 4.76 4.28 3djfA1 ASN 147 HB2 -0.07 0.15 0.15 -0.04 2.88 3.07 3djfA1 ASN 147 HB3 -0.00 0.03 0.03 -0.04 2.79 2.81 3djfA1 ASN 147 HD21 0.22 0.05 -0.03 -0.04 7.03 7.23 3djfA1 ASN 147 HD22 0.08 0.06 -0.01 -0.04 7.74 7.83 3djfA1 ILE 148 H 0.25 0.08 0.13 -0.55 8.25 8.16 3djfA1 ILE 148 HA 0.02 0.09 0.34 -0.75 4.18 3.88 3djfA1 ILE 148 HB 0.07 -0.07 0.12 -0.04 1.89 1.97 3djfA1 ILE 148 HG12 -0.07 0.07 -0.10 -0.04 1.49 1.34 3djfA1 ILE 148 HG13 -0.04 -0.05 0.15 -0.04 1.21 1.23 3djfA1 ILE 148 HG23 0.02 0.04 -0.01 -0.04 0.93 0.94 3djfA1 ILE 148 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.70 3djfA1 LEU 149 H 0.02 -0.07 -0.47 -0.55 8.37 7.30 3djfA1 LEU 149 HA -0.10 0.20 0.52 -0.75 4.35 4.21 3djfA1 LEU 149 HB2 -0.03 -0.08 -0.06 -0.04 1.64 1.42 3djfA1 LEU 149 HB3 -0.12 0.09 0.03 -0.04 1.64 1.60 3djfA1 LEU 149 HG -0.11 -0.15 -0.18 -0.04 1.64 1.16 3djfA1 LEU 149 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 3djfA1 LEU 149 HD23 -0.42 0.04 -0.10 -0.04 0.89 0.36 3djfA1 VAL 150 H -0.02 0.39 -0.38 -0.55 8.24 7.68 3djfA1 VAL 150 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 3djfA1 VAL 150 HB -0.02 0.10 0.03 -0.04 2.12 2.19 3djfA1 VAL 150 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.76 3djfA1 VAL 150 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 3djfA1 GLY 151 H -0.03 0.05 0.17 -0.55 8.43 8.08 3djfA1 GLY 151 HA2 -0.02 -0.06 0.30 -0.51 4.01 3.72 3djfA1 GLY 151 HA3 -0.03 0.21 0.85 -0.51 4.01 4.53 3djfA1 PRO 152 HA -0.03 -0.01 0.45 -0.51 4.44 4.34 3djfA1 PRO 152 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.21 3djfA1 PRO 152 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 3djfA1 PRO 152 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 3djfA1 PRO 152 HG3 -0.01 0.03 0.09 -0.04 2.03 2.09 3djfA1 PRO 152 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 3djfA1 PRO 152 HD3 -0.02 0.07 0.19 -0.04 3.65 3.86 3djfA1 ASN 153 H -0.04 0.03 0.19 -0.55 8.53 8.16 3djfA1 ASN 153 HA -0.04 0.20 0.53 -0.75 4.76 4.70 3djfA1 ASN 153 HB2 -0.09 0.07 0.10 -0.04 2.88 2.92 3djfA1 ASN 153 HB3 -0.04 -0.12 0.07 -0.04 2.79 2.66 3djfA1 ASN 153 HD21 0.09 0.57 -0.25 -0.04 7.03 7.40 3djfA1 ASN 153 HD22 -0.00 -0.19 -0.20 -0.04 7.74 7.31 3djfA1 GLN 154 H 0.06 0.26 0.06 -0.55 8.47 8.31 3djfA1 GLN 154 HA 0.07 0.05 0.75 -0.75 4.36 4.47 3djfA1 GLN 154 HB2 0.23 0.08 0.20 -0.04 2.15 2.62 3djfA1 GLN 154 HB3 0.27 -0.13 0.12 -0.04 2.02 2.23 3djfA1 GLN 154 HG2 0.02 0.12 -0.06 -0.04 2.40 2.44 3djfA1 GLN 154 HG3 0.04 0.21 -0.08 -0.04 2.39 2.52 3djfA1 GLN 154 HE21 0.00 -0.06 -0.12 -0.04 6.97 6.75 3djfA1 GLN 154 HE22 -0.01 0.11 -0.16 -0.04 7.69 7.60 3djfA1 GLU 155 H 0.03 0.21 0.11 -0.55 8.60 8.41 3djfA1 GLU 155 HA 0.03 0.37 0.23 -0.75 4.29 4.17 3djfA1 GLU 155 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.07 3djfA1 GLU 155 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 3djfA1 GLU 155 HG2 0.00 0.06 -0.03 -0.04 2.34 2.34 3djfA1 GLU 155 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3djfA1 ALA 156 H -0.02 -0.04 -0.27 -0.55 8.40 7.52 3djfA1 ALA 156 HA -0.15 0.09 0.37 -0.75 4.34 3.91 3djfA1 ALA 156 HB3 -0.30 -0.02 0.04 -0.04 1.41 1.10 3djfA1 PHE 157 H 0.12 0.29 -0.35 -0.55 8.34 7.85 3djfA1 PHE 157 HA -0.04 0.21 0.85 -0.75 4.62 4.90 3djfA1 PHE 157 HB2 0.11 0.03 0.06 -0.04 3.15 3.31 3djfA1 PHE 157 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 3djfA1 PHE 157 HD2 0.01 0.01 -0.01 -0.04 7.28 7.25 3djfA1 PHE 157 HE2 -0.02 -0.03 -0.23 -0.04 7.38 7.06 3djfA1 PHE 157 HZ -0.03 -0.03 -0.18 -0.04 7.32 7.04 3djfA1 GLY 158 H 0.02 0.22 0.03 -0.55 8.43 8.15 3djfA1 GLY 158 HA2 -0.24 0.06 0.48 -0.51 4.01 3.80 3djfA1 GLY 158 HA3 -0.99 0.24 0.29 -0.51 4.01 3.04 3djfA1 THR 159 H -0.18 0.17 0.12 -0.55 8.28 7.85 3djfA1 THR 159 HA -0.01 0.09 0.35 -0.75 4.39 4.07 3djfA1 THR 159 HB -0.01 0.07 0.06 -0.04 4.32 4.39 3djfA1 THR 159 HG23 0.05 -0.00 -0.29 -0.04 1.22 0.94 3djfA1 ARG 160 H -0.07 0.08 0.12 -0.55 8.46 8.05 3djfA1 ARG 160 HA -0.17 0.11 0.42 -0.75 4.34 3.95 3djfA1 ARG 160 HB2 -0.26 -0.01 0.13 -0.04 1.90 1.72 3djfA1 ARG 160 HB3 -0.41 -0.05 0.15 -0.04 1.80 1.45 3djfA1 ARG 160 HG2 -1.04 -0.03 -0.01 -0.04 1.67 0.55 3djfA1 ARG 160 HG3 -1.95 0.05 -0.29 -0.04 1.67 -0.56 3djfA1 ARG 160 HD2 -0.25 -0.06 0.06 -0.04 3.22 2.94 3djfA1 ARG 160 HD3 -0.34 -0.02 0.01 -0.04 3.22 2.84 3djfA1 PHE 161 H 0.00 0.01 -0.14 -0.55 8.34 7.66 3djfA1 PHE 161 HA 0.05 0.27 0.87 -0.75 4.62 5.06 3djfA1 PHE 161 HB2 0.03 -0.05 0.16 -0.04 3.15 3.24 3djfA1 PHE 161 HB3 0.03 0.04 0.01 -0.04 3.06 3.10 3djfA1 PHE 161 HD2 0.02 0.02 -0.02 -0.04 7.28 7.26 3djfA1 PHE 161 HE2 0.02 0.00 -0.03 -0.04 7.38 7.33 3djfA1 PHE 161 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 3djfA1 PRO 162 HA 0.10 -0.00 0.36 -0.51 4.44 4.38 3djfA1 PRO 162 HB2 0.11 -0.00 -0.14 -0.04 2.28 2.21 3djfA1 PRO 162 HB3 0.13 0.08 0.01 -0.04 2.02 2.21 3djfA1 PRO 162 HG2 0.13 -0.03 -0.02 -0.04 2.03 2.07 3djfA1 PRO 162 HG3 0.33 0.18 -0.06 -0.04 2.03 2.44 3djfA1 PRO 162 HD2 0.13 0.01 0.11 -0.04 3.68 3.89 3djfA1 PRO 162 HD3 0.08 0.46 -0.24 -0.04 3.65 3.91 3djfA1 ALA 163 H 0.06 0.12 0.19 -0.55 8.40 8.22 3djfA1 ALA 163 HA 0.06 0.16 0.80 -0.75 4.34 4.60 3djfA1 ALA 163 HB3 0.03 0.00 0.12 -0.04 1.41 1.52 3djfA1 LEU 164 H 0.03 0.18 0.06 -0.55 8.37 8.09 3djfA1 LEU 164 HA -0.01 0.27 0.80 -0.75 4.35 4.66 3djfA1 LEU 164 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 3djfA1 LEU 164 HB3 -0.05 -0.05 0.15 -0.04 1.64 1.65 3djfA1 LEU 164 HG 0.06 0.04 -0.43 -0.04 1.64 1.27 3djfA1 LEU 164 HD13 0.15 -0.02 -0.06 -0.04 0.93 0.96 3djfA1 LEU 164 HD23 0.03 0.05 -0.09 -0.04 0.89 0.84 3djfA1 SER 165 H 0.01 0.13 -0.29 -0.55 8.46 7.76 3djfA1 SER 165 HA 0.01 0.06 0.26 -0.75 4.49 4.06 3djfA1 SER 165 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 3djfA1 SER 165 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 3djfA1 ASN 166 H -0.01 0.14 -0.15 -0.55 8.53 7.97 3djfA1 ASN 166 HA 0.02 0.26 0.90 -0.75 4.76 5.18 3djfA1 ASN 166 HB2 0.01 0.01 -0.01 -0.04 2.88 2.85 3djfA1 ASN 166 HB3 -0.00 0.04 0.11 -0.04 2.79 2.89 3djfA1 ASN 166 HD21 0.02 -0.34 0.14 -0.04 7.03 6.81 3djfA1 ASN 166 HD22 0.01 0.11 0.07 -0.04 7.74 7.88 3djfA1 ALA 167 H -0.04 0.43 -0.42 -0.55 8.40 7.83 3djfA1 ALA 167 HA -0.14 0.06 0.14 -0.75 4.34 3.64 3djfA1 ALA 167 HB3 -0.26 -0.01 -0.01 -0.04 1.41 1.08 3djfA1 TYR 168 H 0.08 0.13 -0.36 -0.55 8.29 7.60 3djfA1 TYR 168 HA 0.01 0.20 0.83 -0.75 4.56 4.84 3djfA1 TYR 168 HB2 0.01 0.03 0.01 -0.04 3.06 3.07 3djfA1 TYR 168 HB3 0.01 0.16 0.06 -0.04 2.98 3.17 3djfA1 TYR 168 HD2 -0.05 0.06 -0.25 -0.04 7.15 6.87 3djfA1 TYR 168 HE2 -0.05 -0.06 -0.23 -0.04 6.85 6.47 3djfA1 ASP 169 H 0.03 0.31 0.16 -0.55 8.40 8.36 3djfA1 ASP 169 HA 0.03 0.05 0.27 -0.75 4.63 4.23 3djfA1 ASP 169 HB2 0.01 0.10 0.21 -0.04 2.71 2.99 3djfA1 ASP 169 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 3djfA1 ARG 170 H 0.04 0.15 0.20 -0.55 8.46 8.30 3djfA1 ARG 170 HA 0.07 0.16 0.42 -0.75 4.34 4.22 3djfA1 ARG 170 HB2 0.04 0.01 0.11 -0.04 1.90 2.01 3djfA1 ARG 170 HB3 0.04 0.08 0.17 -0.04 1.80 2.05 3djfA1 ARG 170 HG2 0.02 -0.04 0.15 -0.04 1.67 1.76 3djfA1 ARG 170 HG3 0.02 0.00 -0.03 -0.04 1.67 1.62 3djfA1 ARG 170 HD2 0.02 0.01 0.02 -0.04 3.22 3.23 3djfA1 ARG 170 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 3djfA1 ASP 171 H 0.02 0.08 -0.16 -0.55 8.40 7.79 3djfA1 ASP 171 HA 0.00 0.10 0.47 -0.75 4.63 4.45 3djfA1 ASP 171 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 3djfA1 ASP 171 HB3 -0.02 0.09 -0.00 -0.04 2.70 2.73 3djfA1 LEU 172 H 0.00 0.12 -0.17 -0.55 8.37 7.77 3djfA1 LEU 172 HA -0.13 0.10 0.48 -0.75 4.35 4.04 3djfA1 LEU 172 HB2 0.05 0.16 0.09 -0.04 1.64 1.90 3djfA1 LEU 172 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.37 3djfA1 LEU 172 HG -0.03 -0.10 0.01 -0.04 1.64 1.49 3djfA1 LEU 172 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.73 3djfA1 LEU 172 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.68 3djfA1 ARG 173 H 0.08 0.50 -0.16 -0.55 8.46 8.32 3djfA1 ARG 173 HA 0.19 -0.01 0.41 -0.75 4.34 4.17 3djfA1 ARG 173 HB2 0.09 0.09 0.14 -0.04 1.90 2.18 3djfA1 ARG 173 HB3 0.13 -0.05 -0.02 -0.04 1.80 1.81 3djfA1 ARG 173 HG2 0.20 -0.07 -0.02 -0.04 1.67 1.73 3djfA1 ARG 173 HG3 0.20 0.09 -0.04 -0.04 1.67 1.88 3djfA1 ARG 173 HD2 0.11 0.18 0.11 -0.04 3.22 3.58 3djfA1 ARG 173 HD3 0.13 0.29 -0.07 -0.04 3.22 3.53 3djfA1 LYS 174 H 0.03 0.54 -0.11 -0.55 8.42 8.33 3djfA1 LYS 174 HA 0.04 -0.01 0.39 -0.75 4.32 3.99 3djfA1 LYS 174 HB2 0.02 0.05 0.16 -0.04 1.87 2.06 3djfA1 LYS 174 HB3 0.00 0.10 0.17 -0.04 1.79 2.03 3djfA1 LYS 174 HG2 0.01 -0.01 -0.14 -0.04 1.46 1.27 3djfA1 LYS 174 HG3 0.02 -0.03 0.03 -0.04 1.46 1.43 3djfA1 LYS 174 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 3djfA1 LYS 174 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3djfA1 LYS 174 HE2 -0.00 0.08 0.03 -0.04 2.99 3.06 3djfA1 LYS 174 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 3djfA1 LEU 175 H -0.03 0.55 -0.16 -0.55 8.37 8.19 3djfA1 LEU 175 HA -0.02 -0.00 0.42 -0.75 4.35 3.99 3djfA1 LEU 175 HB2 -0.07 0.02 0.11 -0.04 1.64 1.66 3djfA1 LEU 175 HB3 -0.13 0.09 0.18 -0.04 1.64 1.75 3djfA1 LEU 175 HG -0.15 -0.04 -0.26 -0.04 1.64 1.15 3djfA1 LEU 175 HD13 -0.04 -0.02 -0.00 -0.04 0.93 0.83 3djfA1 LEU 175 HD23 -0.13 0.02 -0.14 -0.04 0.89 0.61 3djfA1 ALA 176 H -0.12 0.62 -0.13 -0.55 8.40 8.23 3djfA1 ALA 176 HA -0.00 0.01 0.35 -0.75 4.34 3.94 3djfA1 ALA 176 HB3 -0.24 0.01 0.04 -0.04 1.41 1.17 3djfA1 VAL 177 H 0.15 0.64 -0.09 -0.55 8.24 8.38 3djfA1 VAL 177 HA 0.17 -0.02 0.51 -0.75 4.13 4.04 3djfA1 VAL 177 HB 0.07 0.16 0.14 -0.04 2.12 2.45 3djfA1 VAL 177 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 3djfA1 VAL 177 HG23 0.14 0.03 -0.01 -0.04 0.95 1.07 3djfA1 GLN 178 H 0.04 0.59 -0.16 -0.55 8.47 8.40 3djfA1 GLN 178 HA -0.01 -0.04 0.42 -0.75 4.36 3.98 3djfA1 GLN 178 HB2 0.00 0.17 0.18 -0.04 2.15 2.46 3djfA1 GLN 178 HB3 -0.01 -0.06 0.02 -0.04 2.02 1.93 3djfA1 GLN 178 HG2 -0.00 -0.08 0.03 -0.04 2.40 2.30 3djfA1 GLN 178 HG3 0.01 0.23 0.09 -0.04 2.39 2.67 3djfA1 GLN 178 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.85 3djfA1 GLN 178 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.57 3djfA1 VAL 179 H 0.07 0.63 -0.09 -0.55 8.24 8.31 3djfA1 VAL 179 HA 0.02 0.03 0.39 -0.75 4.13 3.81 3djfA1 VAL 179 HB 0.33 0.05 0.07 -0.04 2.12 2.53 3djfA1 VAL 179 HG13 0.20 -0.02 -0.21 -0.04 0.97 0.90 3djfA1 VAL 179 HG23 0.03 0.08 -0.07 -0.04 0.95 0.95 3djfA1 ALA 180 H 0.05 0.61 -0.11 -0.55 8.40 8.40 3djfA1 ALA 180 HA -1.54 0.02 0.33 -0.75 4.34 2.40 3djfA1 ALA 180 HB3 -0.73 0.03 -0.03 -0.04 1.41 0.65 3djfA1 GLU 181 H -0.18 0.61 -0.25 -0.55 8.60 8.24 3djfA1 GLU 181 HA -0.18 -0.18 0.38 -0.75 4.29 3.55 3djfA1 GLU 181 HB2 -0.07 0.18 0.20 -0.04 2.09 2.35 3djfA1 GLU 181 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 3djfA1 GLU 181 HG2 -0.09 0.20 0.13 -0.04 2.34 2.55 3djfA1 GLU 181 HG3 -0.04 -0.03 -0.03 -0.04 2.34 2.19 3djfA1 GLU 182 H -0.11 0.57 -0.10 -0.55 8.60 8.42 3djfA1 GLU 182 HA -0.05 0.04 0.45 -0.75 4.29 3.98 3djfA1 GLU 182 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.09 3djfA1 GLU 182 HB3 -0.03 0.02 0.11 -0.04 1.99 2.05 3djfA1 GLU 182 HG2 -0.04 0.19 0.08 -0.04 2.34 2.53 3djfA1 GLU 182 HG3 -0.01 -0.05 -0.17 -0.04 2.34 2.07 3djfA1 ASN 183 H -0.19 0.35 -0.41 -0.55 8.53 7.73 3djfA1 ASN 183 HA 0.01 0.16 0.84 -0.75 4.76 5.02 3djfA1 ASN 183 HB2 -0.10 0.10 0.07 -0.04 2.88 2.92 3djfA1 ASN 183 HB3 0.17 -0.08 0.14 -0.04 2.79 2.98 3djfA1 ASN 183 HD21 0.06 -0.05 -0.06 -0.04 7.03 6.94 3djfA1 ASN 183 HD22 0.02 0.36 0.02 -0.04 7.74 8.10 3djfA1 GLY 184 H -0.12 0.31 -0.41 -0.55 8.43 7.66 3djfA1 GLY 184 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 3djfA1 GLY 184 HA3 0.02 0.06 0.20 -0.51 4.01 3.77 3djfA1 PHE 185 H -0.44 0.56 -0.08 -0.55 8.34 7.82 3djfA1 PHE 185 HA -0.06 0.19 0.74 -0.75 4.62 4.73 3djfA1 PHE 185 HB2 -0.07 -0.09 0.20 -0.04 3.15 3.15 3djfA1 PHE 185 HB3 -0.05 0.11 -0.01 -0.04 3.06 3.07 3djfA1 PHE 185 HD2 -0.13 0.04 -0.10 -0.04 7.28 7.05 3djfA1 PHE 185 HE2 -0.87 0.00 -0.09 -0.04 7.38 6.39 3djfA1 PHE 185 HZ -0.67 -0.02 -0.09 -0.04 7.32 6.50 3djfA1 GLY 186 H -0.19 0.25 -0.07 -0.55 8.43 7.86 3djfA1 GLY 186 HA2 -0.22 0.05 0.25 -0.51 4.01 3.59 3djfA1 GLY 186 HA3 -0.14 0.08 0.23 -0.51 4.01 3.67 3djfA1 ASN 187 H -0.02 0.06 -0.68 -0.55 8.53 7.34 3djfA1 ASN 187 HA -0.06 0.15 0.39 -0.75 4.76 4.47 3djfA1 ASN 187 HB2 -0.01 0.02 0.05 -0.04 2.88 2.90 3djfA1 ASN 187 HB3 -0.02 -0.01 -0.01 -0.04 2.79 2.71 3djfA1 ASN 187 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 3djfA1 ASN 187 HD22 0.00 -0.01 -0.10 -0.04 7.74 7.59 3djfA1 LEU 188 H 0.04 0.51 -0.23 -0.55 8.37 8.15 3djfA1 LEU 188 HA 0.04 0.12 0.70 -0.75 4.35 4.46 3djfA1 LEU 188 HB2 0.16 0.13 0.10 -0.04 1.64 1.98 3djfA1 LEU 188 HB3 -0.17 -0.08 0.15 -0.04 1.64 1.50 3djfA1 LEU 188 HG 0.05 -0.03 0.03 -0.04 1.64 1.65 3djfA1 LEU 188 HD13 -0.17 0.01 0.03 -0.04 0.93 0.76 3djfA1 LEU 188 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 3djfA1 VAL 189 H -0.02 0.29 -0.30 -0.55 8.24 7.66 3djfA1 VAL 189 HA 0.28 0.17 0.67 -0.75 4.13 4.50 3djfA1 VAL 189 HB -0.01 0.08 0.14 -0.04 2.12 2.29 3djfA1 VAL 189 HG13 0.28 -0.03 -0.18 -0.04 0.97 1.00 3djfA1 VAL 189 HG23 -0.13 -0.01 -0.08 -0.04 0.95 0.69 3djfA1 HIS 190 H 0.38 0.74 0.49 -0.55 8.41 9.47 3djfA1 HIS 190 HA 0.08 0.20 0.88 -0.75 4.63 5.04 3djfA1 HIS 190 HB2 0.09 -0.08 -0.01 -0.04 3.26 3.22 3djfA1 HIS 190 HB3 0.06 -0.02 0.11 -0.04 3.20 3.31 3djfA1 HIS 190 HD2 0.03 -0.04 -0.05 -0.04 6.97 6.87 3djfA1 HIS 190 HE1 0.01 0.04 -0.10 -0.04 7.75 7.66 3djfA1 GLN 191 H 0.16 0.25 0.21 -0.55 8.47 8.54 3djfA1 GLN 191 HA 0.13 0.30 0.86 -0.75 4.36 4.89 3djfA1 GLN 191 HB2 0.08 -0.03 0.04 -0.04 2.15 2.21 3djfA1 GLN 191 HB3 0.08 0.03 0.04 -0.04 2.02 2.13 3djfA1 GLN 191 HG2 0.15 0.08 -0.27 -0.04 2.40 2.32 3djfA1 GLN 191 HG3 0.10 -0.02 -0.17 -0.04 2.39 2.26 3djfA1 GLN 191 HE21 0.07 -0.01 -0.09 -0.04 6.97 6.90 3djfA1 GLN 191 HE22 0.08 0.01 -0.08 -0.04 7.69 7.65 3djfA1 GLY 192 H 0.04 0.57 0.27 -0.55 8.43 8.76 3djfA1 GLY 192 HA2 0.04 0.16 0.63 -0.51 4.01 4.33 3djfA1 GLY 192 HA3 0.05 -0.01 0.21 -0.51 4.01 3.75 3djfA1 VAL 193 H 0.03 0.18 0.20 -0.55 8.24 8.10 3djfA1 VAL 193 HA 0.03 0.27 0.88 -0.75 4.13 4.55 3djfA1 VAL 193 HB 0.04 0.02 0.23 -0.04 2.12 2.36 3djfA1 VAL 193 HG13 0.07 -0.00 -0.36 -0.04 0.97 0.64 3djfA1 VAL 193 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 3djfA1 TYR 194 H 0.15 0.53 0.36 -0.55 8.29 8.79 3djfA1 TYR 194 HA 0.01 0.21 0.88 -0.75 4.56 4.90 3djfA1 TYR 194 HB2 -0.04 0.02 -0.05 -0.04 3.06 2.95 3djfA1 TYR 194 HB3 -0.02 0.04 0.16 -0.04 2.98 3.12 3djfA1 TYR 194 HD2 0.02 -0.04 -0.35 -0.04 7.15 6.74 3djfA1 TYR 194 HE2 0.02 -0.01 -0.23 -0.04 6.85 6.58 3djfA1 VAL 195 H -0.28 0.63 0.40 -0.55 8.24 8.45 3djfA1 VAL 195 HA 0.09 0.19 1.20 -0.75 4.13 4.85 3djfA1 VAL 195 HB 0.01 0.02 0.02 -0.04 2.12 2.13 3djfA1 VAL 195 HG13 -0.10 0.03 0.05 -0.04 0.97 0.92 3djfA1 VAL 195 HG23 0.02 0.03 -0.03 -0.04 0.95 0.94 3djfA1 MET 196 H 0.12 0.43 0.33 -0.55 8.47 8.80 3djfA1 MET 196 HA 0.01 0.21 0.93 -0.75 4.52 4.92 3djfA1 MET 196 HB2 0.27 -0.00 0.02 -0.04 2.15 2.40 3djfA1 MET 196 HB3 0.23 -0.12 0.21 -0.04 2.03 2.31 3djfA1 MET 196 HG2 0.14 -0.04 -0.59 -0.04 2.63 2.10 3djfA1 MET 196 HG3 0.16 0.03 -0.24 -0.04 2.56 2.47 3djfA1 MET 196 HE3 0.15 0.05 -0.14 -0.04 2.10 2.11 3djfA1 ASN 197 H -0.02 0.73 0.39 -0.55 8.53 9.08 3djfA1 ASN 197 HA 0.01 0.08 0.83 -0.75 4.76 4.93 3djfA1 ASN 197 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 3djfA1 ASN 197 HB3 -0.04 0.06 0.11 -0.04 2.79 2.88 3djfA1 ASN 197 HD21 -0.04 0.11 -0.12 -0.04 7.03 6.94 3djfA1 ASN 197 HD22 -0.04 -0.08 -0.08 -0.04 7.74 7.51 3djfA1 GLY 198 H 0.03 0.16 0.08 -0.55 8.43 8.15 3djfA1 GLY 198 HA2 0.09 -0.00 0.32 -0.51 4.01 3.91 3djfA1 GLY 198 HA3 0.05 0.08 0.30 -0.51 4.01 3.93 3djfA1 GLY 199 H -0.00 -0.04 -0.28 -0.55 8.43 7.56 3djfA1 GLY 199 HA2 -0.11 0.08 0.20 -0.51 4.01 3.67 3djfA1 GLY 199 HA3 -0.07 0.13 0.49 -0.51 4.01 4.05 3djfA1 PRO 200 HA -0.43 0.05 0.31 -0.51 4.44 3.86 3djfA1 PRO 200 HB2 -0.31 0.01 0.03 -0.04 2.28 1.97 3djfA1 PRO 200 HB3 -0.58 0.02 0.07 -0.04 2.02 1.49 3djfA1 PRO 200 HG2 -0.09 0.03 0.04 -0.04 2.03 1.97 3djfA1 PRO 200 HG3 -0.02 0.16 0.05 -0.04 2.03 2.18 3djfA1 PRO 200 HD2 -0.07 0.01 0.12 -0.04 3.68 3.70 3djfA1 PRO 200 HD3 -0.01 0.26 0.59 -0.04 3.65 4.44 3djfA1 CYS 201 H -0.11 0.12 -0.12 -0.55 8.50 7.84 3djfA1 CYS 201 HA -0.13 0.08 0.59 -0.75 4.58 4.37 3djfA1 CYS 201 HB2 -0.05 -0.06 -0.01 -0.04 2.97 2.82 3djfA1 CYS 201 HB3 -0.02 0.16 0.01 -0.04 2.97 3.09 3djfA1 TYR 202 H 0.02 0.11 0.14 -0.55 8.29 8.01 3djfA1 TYR 202 HA -0.05 0.05 0.62 -0.75 4.56 4.43 3djfA1 TYR 202 HB2 -0.03 0.03 0.07 -0.04 3.06 3.09 3djfA1 TYR 202 HB3 -0.03 0.05 0.05 -0.04 2.98 3.00 3djfA1 TYR 202 HD2 -0.03 0.00 0.03 -0.04 7.15 7.10 3djfA1 TYR 202 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.71 3djfA1 GLU 203 H 0.12 0.05 0.07 -0.55 8.60 8.29 3djfA1 GLU 203 HA 0.02 0.05 0.37 -0.75 4.29 3.97 3djfA1 GLU 203 HB2 0.03 -0.02 0.01 -0.04 2.09 2.08 3djfA1 GLU 203 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 3djfA1 GLU 203 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.21 3djfA1 GLU 203 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.26 3djfA1 THR 204 H 0.01 0.06 0.16 -0.55 8.28 7.96 3djfA1 THR 204 HA 0.01 0.25 0.63 -0.75 4.39 4.52 3djfA1 THR 204 HB 0.00 0.06 0.15 -0.04 4.32 4.49 3djfA1 THR 204 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 3djfA1 PRO 205 HA -0.00 0.37 0.52 -0.51 4.44 4.82 3djfA1 PRO 205 HB2 -0.00 -0.04 -0.17 -0.04 2.28 2.02 3djfA1 PRO 205 HB3 -0.01 -0.06 -0.64 -0.04 2.02 1.27 3djfA1 PRO 205 HG2 -0.01 0.06 -0.12 -0.04 2.03 1.93 3djfA1 PRO 205 HG3 -0.01 0.14 -0.13 -0.04 2.03 2.00 3djfA1 PRO 205 HD2 -0.00 0.06 0.18 -0.04 3.68 3.88 3djfA1 PRO 205 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 3djfA1 ALA 206 H -0.00 0.13 -0.17 -0.55 8.40 7.81 3djfA1 ALA 206 HA -0.00 0.15 0.46 -0.75 4.34 4.19 3djfA1 ALA 206 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3djfA1 GLU 207 H 0.00 0.07 -0.29 -0.55 8.60 7.83 3djfA1 GLU 207 HA -0.00 0.09 0.41 -0.75 4.29 4.04 3djfA1 GLU 207 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 3djfA1 GLU 207 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.97 3djfA1 GLU 207 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 3djfA1 GLU 207 HG3 0.00 -0.06 0.03 -0.04 2.34 2.27 3djfA1 CYS 208 H -0.00 0.55 -0.20 -0.55 8.50 8.31 3djfA1 CYS 208 HA -0.01 -0.03 0.34 -0.75 4.58 4.13 3djfA1 CYS 208 HB2 -0.00 0.20 0.05 -0.04 2.97 3.17 3djfA1 CYS 208 HB3 -0.01 -0.01 -0.22 -0.04 2.97 2.69 3djfA1 THR 209 H -0.00 0.60 -0.13 -0.55 8.28 8.21 3djfA1 THR 209 HA -0.00 0.02 0.49 -0.75 4.39 4.15 3djfA1 THR 209 HB -0.00 0.06 0.18 -0.04 4.32 4.52 3djfA1 THR 209 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.10 3djfA1 MET 210 H -0.00 0.53 -0.17 -0.55 8.47 8.28 3djfA1 MET 210 HA 0.00 0.04 0.42 -0.75 4.52 4.22 3djfA1 MET 210 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 3djfA1 MET 210 HB3 0.00 0.07 0.19 -0.04 2.03 2.24 3djfA1 MET 210 HG2 0.00 0.01 -0.46 -0.04 2.63 2.14 3djfA1 MET 210 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 3djfA1 MET 210 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 3djfA1 LEU 211 H -0.00 0.62 -0.12 -0.55 8.37 8.32 3djfA1 LEU 211 HA 0.00 0.02 0.35 -0.75 4.35 3.96 3djfA1 LEU 211 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 3djfA1 LEU 211 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.45 3djfA1 LEU 211 HG -0.01 0.23 0.02 -0.04 1.64 1.84 3djfA1 LEU 211 HD13 -0.02 -0.04 -0.12 -0.04 0.93 0.70 3djfA1 LEU 211 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3djfA1 LEU 212 H -0.00 0.60 -0.21 -0.55 8.37 8.21 3djfA1 LEU 212 HA -0.00 0.13 0.43 -0.75 4.35 4.15 3djfA1 LEU 212 HB2 -0.01 -0.01 0.04 -0.04 1.64 1.63 3djfA1 LEU 212 HB3 -0.00 0.10 0.15 -0.04 1.64 1.85 3djfA1 LEU 212 HG 0.00 -0.01 -0.26 -0.04 1.64 1.33 3djfA1 LEU 212 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 3djfA1 LEU 212 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 3djfA1 ASN 213 H 0.00 0.54 -0.09 -0.55 8.53 8.43 3djfA1 ASN 213 HA 0.01 0.04 0.49 -0.75 4.76 4.54 3djfA1 ASN 213 HB2 0.00 0.07 0.12 -0.04 2.88 3.04 3djfA1 ASN 213 HB3 0.01 -0.04 0.10 -0.04 2.79 2.81 3djfA1 ASN 213 HD21 0.00 -0.06 -0.00 -0.04 7.03 6.93 3djfA1 ASN 213 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.65 3djfA1 MET 214 H 0.01 0.27 -0.64 -0.55 8.47 7.55 3djfA1 MET 214 HA 0.01 0.05 0.55 -0.75 4.52 4.39 3djfA1 MET 214 HB2 0.01 0.17 0.16 -0.04 2.15 2.45 3djfA1 MET 214 HB3 0.02 -0.10 0.04 -0.04 2.03 1.94 3djfA1 MET 214 HG2 0.02 -0.04 0.01 -0.04 2.63 2.58 3djfA1 MET 214 HG3 0.01 0.15 -0.04 -0.04 2.56 2.65 3djfA1 MET 214 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 3djfA1 GLY 215 H 0.01 0.52 -0.44 -0.55 8.43 7.97 3djfA1 GLY 215 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 3djfA1 GLY 215 HA3 0.02 0.09 0.71 -0.51 4.01 4.33 3djfA1 CYS 216 H 0.01 0.40 0.07 -0.55 8.50 8.43 3djfA1 CYS 216 HA 0.02 0.06 0.62 -0.75 4.58 4.52 3djfA1 CYS 216 HB2 -0.01 -0.02 -0.17 -0.04 2.97 2.72 3djfA1 CYS 216 HB3 -0.02 -0.03 -0.04 -0.04 2.97 2.84 3djfA1 ASP 217 H 0.01 0.55 0.38 -0.55 8.40 8.80 3djfA1 ASP 217 HA -0.00 0.12 0.98 -0.75 4.63 4.98 3djfA1 ASP 217 HB2 0.03 0.00 0.15 -0.04 2.71 2.85 3djfA1 ASP 217 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 3djfA1 VAL 218 H -0.01 0.50 0.37 -0.55 8.24 8.54 3djfA1 VAL 218 HA -0.03 0.23 0.98 -0.75 4.13 4.55 3djfA1 VAL 218 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 3djfA1 VAL 218 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 3djfA1 VAL 218 HG23 0.11 -0.02 -0.20 -0.04 0.95 0.80 3djfA1 VAL 219 H -0.09 0.48 0.32 -0.55 8.24 8.40 3djfA1 VAL 219 HA -0.41 0.28 1.06 -0.75 4.13 4.31 3djfA1 VAL 219 HB -0.10 0.03 -0.13 -0.04 2.12 1.88 3djfA1 VAL 219 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.88 3djfA1 VAL 219 HG23 -0.10 0.03 -0.04 -0.04 0.95 0.80 3djfA1 GLY 220 H -0.41 0.58 0.43 -0.55 8.43 8.47 3djfA1 GLY 220 HA2 -0.03 0.14 0.79 -0.51 4.01 4.40 3djfA1 GLY 220 HA3 0.06 0.04 0.37 -0.51 4.01 3.97 3djfA1 MET 221 H 0.09 0.14 0.20 -0.55 8.47 8.36 3djfA1 MET 221 HA 0.08 0.44 1.03 -0.75 4.52 5.31 3djfA1 MET 221 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 3djfA1 MET 221 HB3 0.16 0.06 0.15 -0.04 2.03 2.35 3djfA1 MET 221 HG2 -0.07 0.17 -0.18 -0.04 2.63 2.52 3djfA1 MET 221 HG3 -0.10 -0.16 -0.30 -0.04 2.56 1.95 3djfA1 MET 221 HE3 -0.30 -0.02 -0.02 -0.04 2.10 1.72 3djfA1 SER 222 H 0.27 0.12 0.01 -0.55 8.46 8.31 3djfA1 SER 222 HA 0.16 0.22 0.91 -0.75 4.49 5.03 3djfA1 SER 222 HB2 0.24 -0.01 0.14 -0.04 3.95 4.27 3djfA1 SER 222 HB3 0.07 0.04 -0.17 -0.04 3.93 3.83 3djfA1 THR 223 H 0.07 0.22 0.08 -0.55 8.28 8.10 3djfA1 THR 223 HA -0.03 0.09 0.33 -0.75 4.39 4.02 3djfA1 THR 223 HB -0.33 0.18 -0.30 -0.04 4.32 3.84 3djfA1 THR 223 HG23 -0.17 0.02 -0.29 -0.04 1.22 0.74 3djfA1 ILE 224 H -0.12 0.54 0.26 -0.55 8.25 8.38 3djfA1 ILE 224 HA -0.28 0.07 0.40 -0.75 4.18 3.62 3djfA1 ILE 224 HB -0.38 0.02 -0.01 -0.04 1.89 1.49 3djfA1 ILE 224 HG12 -0.27 0.01 -0.03 -0.04 1.49 1.16 3djfA1 ILE 224 HG13 0.00 0.12 0.04 -0.04 1.21 1.34 3djfA1 ILE 224 HG23 -1.20 -0.01 -0.14 -0.04 0.93 -0.46 3djfA1 ILE 224 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 3djfA1 PRO 225 HA -0.19 0.04 0.41 -0.51 4.44 4.19 3djfA1 PRO 225 HB2 -0.03 0.07 -0.03 -0.04 2.28 2.25 3djfA1 PRO 225 HB3 0.01 0.09 0.03 -0.04 2.02 2.10 3djfA1 PRO 225 HG2 0.06 0.06 -0.01 -0.04 2.03 2.10 3djfA1 PRO 225 HG3 0.10 0.05 -0.02 -0.04 2.03 2.13 3djfA1 PRO 225 HD2 -0.03 -0.06 -0.35 -0.04 3.68 3.20 3djfA1 PRO 225 HD3 -0.10 0.10 -0.11 -0.04 3.65 3.50 3djfA1 GLU 226 H -0.07 0.06 -0.25 -0.55 8.60 7.80 3djfA1 GLU 226 HA -0.07 0.13 0.43 -0.75 4.29 4.02 3djfA1 GLU 226 HB2 -0.05 0.05 0.08 -0.04 2.09 2.14 3djfA1 GLU 226 HB3 -0.04 0.06 -0.06 -0.04 1.99 1.90 3djfA1 GLU 226 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 3djfA1 GLU 226 HG3 -0.05 0.11 0.02 -0.04 2.34 2.38 3djfA1 VAL 227 H -0.10 0.54 -0.12 -0.55 8.24 8.01 3djfA1 VAL 227 HA -0.08 0.07 0.35 -0.75 4.13 3.71 3djfA1 VAL 227 HB -0.11 0.01 0.08 -0.04 2.12 2.06 3djfA1 VAL 227 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.48 3djfA1 VAL 227 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 3djfA1 VAL 228 H -0.15 0.62 -0.13 -0.55 8.24 8.04 3djfA1 VAL 228 HA -0.02 0.01 0.35 -0.75 4.13 3.72 3djfA1 VAL 228 HB -0.12 0.06 0.14 -0.04 2.12 2.16 3djfA1 VAL 228 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 3djfA1 VAL 228 HG23 -0.15 0.00 -0.01 -0.04 0.95 0.75 3djfA1 ILE 229 H -0.07 0.49 -0.17 -0.55 8.25 7.95 3djfA1 ILE 229 HA -0.03 0.02 0.36 -0.75 4.18 3.78 3djfA1 ILE 229 HB -0.08 0.05 0.12 -0.04 1.89 1.94 3djfA1 ILE 229 HG12 -0.09 0.10 0.04 -0.04 1.49 1.50 3djfA1 ILE 229 HG13 -0.11 -0.04 -0.05 -0.04 1.21 0.97 3djfA1 ILE 229 HG23 -0.12 0.02 -0.10 -0.04 0.93 0.69 3djfA1 ILE 229 HD13 -0.14 -0.00 -0.12 -0.04 0.88 0.57 3djfA1 ALA 230 H -0.04 0.55 -0.22 -0.55 8.40 8.14 3djfA1 ALA 230 HA -0.01 0.05 0.34 -0.75 4.34 3.96 3djfA1 ALA 230 HB3 -0.04 -0.00 0.00 -0.04 1.41 1.33 3djfA1 ARG 231 H -0.03 0.63 0.00 -0.55 8.46 8.51 3djfA1 ARG 231 HA -0.02 0.13 0.44 -0.75 4.34 4.13 3djfA1 ARG 231 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 3djfA1 ARG 231 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.71 3djfA1 ARG 231 HG2 -0.12 0.12 0.07 -0.04 1.67 1.70 3djfA1 ARG 231 HG3 -0.12 -0.18 0.02 -0.04 1.67 1.35 3djfA1 ARG 231 HD2 -0.07 0.26 0.05 -0.04 3.22 3.42 3djfA1 ARG 231 HD3 -0.14 0.13 0.16 -0.04 3.22 3.33 3djfA1 HIS 232 H 0.10 0.48 -0.30 -0.55 8.41 8.15 3djfA1 HIS 232 HA 0.01 -0.08 0.32 -0.75 4.63 4.12 3djfA1 HIS 232 HB2 -0.01 -0.03 0.06 -0.04 3.26 3.25 3djfA1 HIS 232 HB3 -0.02 0.16 0.08 -0.04 3.20 3.37 3djfA1 HIS 232 HD2 0.02 0.05 -0.25 -0.04 6.97 6.74 3djfA1 HIS 232 HE1 -0.01 0.20 -0.42 -0.04 7.75 7.48 3djfA1 CYS 233 H 0.06 0.35 -0.37 -0.55 8.50 7.99 3djfA1 CYS 233 HA -0.06 0.50 0.97 -0.75 4.58 5.24 3djfA1 CYS 233 HB2 0.18 -0.00 0.23 -0.04 2.97 3.34 3djfA1 CYS 233 HB3 0.18 -0.14 -0.00 -0.04 2.97 2.97 3djfA1 GLY 234 H -0.01 0.45 -0.40 -0.55 8.43 7.91 3djfA1 GLY 234 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 3djfA1 GLY 234 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.72 3djfA1 ILE 235 H -0.00 0.54 -0.10 -0.55 8.25 8.14 3djfA1 ILE 235 HA -0.00 0.23 0.83 -0.75 4.18 4.48 3djfA1 ILE 235 HB -0.01 -0.14 -0.06 -0.04 1.89 1.63 3djfA1 ILE 235 HG12 0.01 0.20 -0.14 -0.04 1.49 1.52 3djfA1 ILE 235 HG13 0.02 0.09 -0.22 -0.04 1.21 1.06 3djfA1 ILE 235 HG23 -0.01 -0.01 -0.44 -0.04 0.93 0.44 3djfA1 ILE 235 HD13 0.01 -0.06 -0.14 -0.04 0.88 0.65 3djfA1 GLN 236 H -0.01 0.64 0.34 -0.55 8.47 8.89 3djfA1 GLN 236 HA -0.03 0.06 0.64 -0.75 4.36 4.27 3djfA1 GLN 236 HB2 -0.01 0.15 0.27 -0.04 2.15 2.52 3djfA1 GLN 236 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 3djfA1 GLN 236 HG2 -0.01 -0.09 0.08 -0.04 2.40 2.33 3djfA1 GLN 236 HG3 -0.01 0.11 0.05 -0.04 2.39 2.50 3djfA1 GLN 236 HE21 -0.02 0.01 0.01 -0.04 6.97 6.92 3djfA1 GLN 236 HE22 -0.02 -0.10 0.02 -0.04 7.69 7.56 3djfA1 VAL 237 H -0.03 0.14 0.30 -0.55 8.24 8.10 3djfA1 VAL 237 HA 0.00 0.28 1.05 -0.75 4.13 4.71 3djfA1 VAL 237 HB -0.17 0.22 0.22 -0.04 2.12 2.34 3djfA1 VAL 237 HG13 -0.06 -0.05 -0.21 -0.04 0.97 0.61 3djfA1 VAL 237 HG23 -0.08 0.04 -0.15 -0.04 0.95 0.72 3djfA1 PHE 238 H 0.09 0.81 0.42 -0.55 8.34 9.10 3djfA1 PHE 238 HA 0.02 0.12 0.69 -0.75 4.62 4.69 3djfA1 PHE 238 HB2 -0.12 0.01 -0.02 -0.04 3.15 2.98 3djfA1 PHE 238 HB3 -0.18 0.03 0.11 -0.04 3.06 2.98 3djfA1 PHE 238 HD2 -0.32 -0.02 -0.11 -0.04 7.28 6.79 3djfA1 PHE 238 HE2 -0.66 -0.01 -0.14 -0.04 7.38 6.53 3djfA1 PHE 238 HZ -0.79 -0.01 -0.15 -0.04 7.32 6.32 3djfA1 ALA 239 H -0.53 0.28 0.14 -0.55 8.40 7.73 3djfA1 ALA 239 HA -0.34 0.39 1.09 -0.75 4.34 4.72 3djfA1 ALA 239 HB3 -0.05 -0.01 -0.13 -0.04 1.41 1.19 3djfA1 VAL 240 H -0.17 0.58 0.38 -0.55 8.24 8.48 3djfA1 VAL 240 HA -0.10 0.17 1.08 -0.75 4.13 4.52 3djfA1 VAL 240 HB 0.10 -0.04 -0.07 -0.04 2.12 2.07 3djfA1 VAL 240 HG13 0.34 0.02 -0.23 -0.04 0.97 1.06 3djfA1 VAL 240 HG23 -0.41 0.03 -0.21 -0.04 0.95 0.32 3djfA1 SER 241 H 0.11 0.72 0.20 -0.55 8.46 8.94 3djfA1 SER 241 HA 0.13 0.16 0.92 -0.75 4.49 4.94 3djfA1 SER 241 HB2 0.16 0.07 0.01 -0.04 3.95 4.15 3djfA1 SER 241 HB3 0.16 -0.01 -0.26 -0.04 3.93 3.79 3djfA1 LEU 242 H 0.16 0.66 0.38 -0.55 8.37 9.02 3djfA1 LEU 242 HA 0.27 0.31 0.86 -0.75 4.35 5.04 3djfA1 LEU 242 HB2 0.21 0.06 0.10 -0.04 1.64 1.97 3djfA1 LEU 242 HB3 0.12 -0.16 0.12 -0.04 1.64 1.67 3djfA1 LEU 242 HG 0.31 0.01 -0.06 -0.04 1.64 1.86 3djfA1 LEU 242 HD13 0.06 -0.02 -0.20 -0.04 0.93 0.73 3djfA1 LEU 242 HD23 -0.04 0.06 -0.15 -0.04 0.89 0.73 3djfA1 VAL 243 H 0.05 0.81 0.13 -0.55 8.24 8.68 3djfA1 VAL 243 HA 0.04 0.17 0.63 -0.75 4.13 4.22 3djfA1 VAL 243 HB -0.03 -0.02 0.22 -0.04 2.12 2.25 3djfA1 VAL 243 HG13 -0.02 -0.04 -0.22 -0.04 0.97 0.65 3djfA1 VAL 243 HG23 0.00 0.04 -0.15 -0.04 0.95 0.79 3djfA1 THR 244 H 0.04 0.44 0.37 -0.55 8.28 8.58 3djfA1 THR 244 HA -0.00 0.14 0.65 -0.75 4.39 4.42 3djfA1 THR 244 HB 0.01 0.00 0.25 -0.04 4.32 4.55 3djfA1 THR 244 HG23 0.04 0.04 -0.03 -0.04 1.22 1.23 3djfA1 ASN 245 H 0.00 0.26 -0.03 -0.55 8.53 8.22 3djfA1 ASN 245 HA -0.03 0.10 0.36 -0.75 4.76 4.44 3djfA1 ASN 245 HB2 -0.05 0.05 -0.03 -0.04 2.88 2.82 3djfA1 ASN 245 HB3 -0.04 0.16 0.00 -0.04 2.79 2.87 3djfA1 ASN 245 HD21 0.04 -0.04 -0.15 -0.04 7.03 6.84 3djfA1 ASN 245 HD22 -0.05 0.11 -0.31 -0.04 7.74 7.45 3djfA1 ILE 246 H -0.03 0.19 0.08 -0.55 8.25 7.94 3djfA1 ILE 246 HA -0.02 0.12 0.92 -0.75 4.18 4.44 3djfA1 ILE 246 HB -0.03 -0.06 0.09 -0.04 1.89 1.86 3djfA1 ILE 246 HG12 -0.03 -0.15 -0.06 -0.04 1.49 1.20 3djfA1 ILE 246 HG13 -0.03 0.06 -0.00 -0.04 1.21 1.20 3djfA1 ILE 246 HG23 -0.02 0.09 -0.09 -0.04 0.93 0.86 3djfA1 ILE 246 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 3djfA1 SER 247 H -0.02 0.47 0.14 -0.55 8.46 8.51 3djfA1 SER 247 HA -0.02 -0.07 0.30 -0.75 4.49 3.95 3djfA1 SER 247 HB2 -0.01 0.21 -0.05 -0.04 3.95 4.06 3djfA1 SER 247 HB3 -0.01 -0.01 -0.19 -0.04 3.93 3.68 3djfA1 VAL 248 H -0.02 0.10 0.09 -0.55 8.24 7.86 3djfA1 VAL 248 HA -0.02 0.12 0.72 -0.75 4.13 4.20 3djfA1 VAL 248 HB -0.03 0.00 0.09 -0.04 2.12 2.14 3djfA1 VAL 248 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 3djfA1 VAL 248 HG23 -0.04 0.05 -0.17 -0.04 0.95 0.75 3djfA1 LEU 249 H -0.01 0.18 0.15 -0.55 8.37 8.15 3djfA1 LEU 249 HA -0.01 0.19 0.65 -0.75 4.35 4.43 3djfA1 LEU 249 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 3djfA1 LEU 249 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.68 3djfA1 LEU 249 HG -0.01 0.12 -0.07 -0.04 1.64 1.63 3djfA1 LEU 249 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3djfA1 LEU 249 HD23 -0.01 -0.00 -0.36 -0.04 0.89 0.48 3djfA1 ASP 250 H -0.01 0.11 -0.06 -0.55 8.40 7.90 3djfA1 ASP 250 HA -0.01 0.21 0.94 -0.75 4.63 5.02 3djfA1 ASP 250 HB2 -0.01 0.09 -0.03 -0.04 2.71 2.72 3djfA1 ASP 250 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 3djfA1 VAL 251 H -0.01 0.20 0.15 -0.55 8.24 8.04 3djfA1 VAL 251 HA -0.01 0.12 0.45 -0.75 4.13 3.93 3djfA1 VAL 251 HB -0.01 0.08 -0.03 -0.04 2.12 2.12 3djfA1 VAL 251 HG13 -0.00 -0.00 0.07 -0.04 0.97 0.99 3djfA1 VAL 251 HG23 -0.00 -0.00 0.10 -0.04 0.95 1.00 3djfA1 GLU 252 H -0.01 -0.04 -0.26 -0.55 8.60 7.75 3djfA1 GLU 252 HA -0.01 0.17 0.49 -0.75 4.29 4.19 3djfA1 GLU 252 HB2 -0.01 -0.02 -0.03 -0.04 2.09 2.00 3djfA1 GLU 252 HB3 -0.01 0.04 0.09 -0.04 1.99 2.08 3djfA1 GLU 252 HG2 -0.01 -0.11 0.04 -0.04 2.34 2.22 3djfA1 GLU 252 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3djfA1 SER 253 H -0.01 0.17 -0.37 -0.55 8.46 7.70 3djfA1 SER 253 HA -0.01 0.04 0.44 -0.75 4.49 4.21 3djfA1 SER 253 HB2 -0.02 0.19 0.08 -0.04 3.95 4.16 3djfA1 SER 253 HB3 -0.02 -0.22 0.16 -0.04 3.93 3.81 3djfA1 ASP 254 H -0.02 0.01 0.20 -0.55 8.40 8.04 3djfA1 ASP 254 HA -0.02 0.28 0.88 -0.75 4.63 5.02 3djfA1 ASP 254 HB2 -0.01 0.04 0.01 -0.04 2.71 2.71 3djfA1 ASP 254 HB3 -0.02 -0.04 0.03 -0.04 2.70 2.63 3djfA1 LEU 255 H -0.02 -0.10 0.09 -0.55 8.37 7.79 3djfA1 LEU 255 HA -0.03 0.09 0.62 -0.75 4.35 4.27 3djfA1 LEU 255 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.56 3djfA1 LEU 255 HB3 -0.04 0.03 0.05 -0.04 1.64 1.65 3djfA1 LEU 255 HG -0.03 0.05 0.04 -0.04 1.64 1.66 3djfA1 LEU 255 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 3djfA1 LEU 255 HD23 -0.02 -0.04 0.09 -0.04 0.89 0.87 3djfA1 LYS 256 H -0.05 0.20 0.17 -0.55 8.42 8.19 3djfA1 LYS 256 HA -0.07 0.13 0.55 -0.75 4.32 4.18 3djfA1 LYS 256 HB2 -0.07 0.05 0.00 -0.04 1.87 1.80 3djfA1 LYS 256 HB3 -0.05 0.13 -0.11 -0.04 1.79 1.72 3djfA1 LYS 256 HG2 -0.04 0.10 -0.14 -0.04 1.46 1.34 3djfA1 LYS 256 HG3 -0.06 -0.09 -0.10 -0.04 1.46 1.18 3djfA1 LYS 256 HD2 -0.03 0.05 -0.07 -0.04 1.69 1.60 3djfA1 LYS 256 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 3djfA1 LYS 256 HE2 -0.04 -0.06 -0.04 -0.04 2.99 2.82 3djfA1 LYS 256 HE3 -0.05 0.07 -0.05 -0.04 2.99 2.91 3djfA1 PRO 257 HA -0.24 0.02 0.48 -0.51 4.44 4.19 3djfA1 PRO 257 HB2 -1.19 -0.00 0.01 -0.04 2.28 1.05 3djfA1 PRO 257 HB3 -0.67 -0.01 0.03 -0.04 2.02 1.33 3djfA1 PRO 257 HG2 -0.21 0.05 0.06 -0.04 2.03 1.89 3djfA1 PRO 257 HG3 -0.16 0.02 0.05 -0.04 2.03 1.89 3djfA1 PRO 257 HD2 -0.14 0.14 0.18 -0.04 3.68 3.81 3djfA1 PRO 257 HD3 -0.10 0.18 0.18 -0.04 3.65 3.87 3djfA1 ASN 258 H -0.17 0.19 0.20 -0.55 8.53 8.21 3djfA1 ASN 258 HA -0.08 0.21 0.93 -0.75 4.76 5.07 3djfA1 ASN 258 HB2 -0.06 0.20 -0.04 -0.04 2.88 2.93 3djfA1 ASN 258 HB3 -0.06 -0.02 0.21 -0.04 2.79 2.88 3djfA1 ASN 258 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 3djfA1 ASN 258 HD22 -0.03 0.11 0.02 -0.04 7.74 7.81 3djfA1 HIS 259 H 0.12 0.29 0.13 -0.55 8.41 8.40 3djfA1 HIS 259 HA 0.08 0.05 0.31 -0.75 4.63 4.32 3djfA1 HIS 259 HB2 0.17 0.06 0.10 -0.04 3.26 3.56 3djfA1 HIS 259 HB3 0.06 0.04 0.12 -0.04 3.20 3.38 3djfA1 HIS 259 HD2 0.03 0.04 -0.07 -0.04 6.97 6.92 3djfA1 HIS 259 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 3djfA1 GLU 260 H 0.02 0.11 -0.18 -0.55 8.60 8.00 3djfA1 GLU 260 HA -0.13 0.13 0.58 -0.75 4.29 4.12 3djfA1 GLU 260 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 3djfA1 GLU 260 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.96 3djfA1 GLU 260 HG2 -0.01 0.06 0.02 -0.04 2.34 2.36 3djfA1 GLU 260 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 3djfA1 GLU 261 H -0.05 0.15 -0.15 -0.55 8.60 8.01 3djfA1 GLU 261 HA -0.04 0.09 0.56 -0.75 4.29 4.14 3djfA1 GLU 261 HB2 -0.05 0.08 0.17 -0.04 2.09 2.25 3djfA1 GLU 261 HB3 -0.04 0.04 0.13 -0.04 1.99 2.08 3djfA1 GLU 261 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 3djfA1 GLU 261 HG3 -0.04 -0.11 0.09 -0.04 2.34 2.24 3djfA1 VAL 262 H -0.05 0.37 -0.10 -0.55 8.24 7.90 3djfA1 VAL 262 HA -0.01 0.16 0.60 -0.75 4.13 4.13 3djfA1 VAL 262 HB 0.00 0.08 0.16 -0.04 2.12 2.32 3djfA1 VAL 262 HG13 0.08 -0.02 -0.12 -0.04 0.97 0.88 3djfA1 VAL 262 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 3djfA1 LEU 263 H -0.20 0.56 -0.07 -0.55 8.37 8.12 3djfA1 LEU 263 HA -0.08 -0.03 0.37 -0.75 4.35 3.86 3djfA1 LEU 263 HB2 -0.16 0.11 0.20 -0.04 1.64 1.74 3djfA1 LEU 263 HB3 -0.10 -0.02 0.04 -0.04 1.64 1.53 3djfA1 LEU 263 HG -0.68 0.13 0.14 -0.04 1.64 1.19 3djfA1 LEU 263 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.69 3djfA1 LEU 263 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 3djfA1 ALA 264 H -0.07 0.37 -0.32 -0.55 8.40 7.84 3djfA1 ALA 264 HA -0.03 0.03 0.39 -0.75 4.34 3.97 3djfA1 ALA 264 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 3djfA1 THR 265 H -0.03 0.56 -0.05 -0.55 8.28 8.21 3djfA1 THR 265 HA -0.02 0.04 0.53 -0.75 4.39 4.18 3djfA1 THR 265 HB -0.01 0.07 0.25 -0.04 4.32 4.58 3djfA1 THR 265 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.08 3djfA1 GLY 266 H -0.01 0.51 -0.14 -0.55 8.43 8.25 3djfA1 GLY 266 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 3djfA1 GLY 266 HA3 0.01 0.01 0.26 -0.51 4.01 3.79 3djfA1 ALA 267 H -0.01 0.49 -0.19 -0.55 8.40 8.13 3djfA1 ALA 267 HA -0.00 -0.07 0.38 -0.75 4.34 3.89 3djfA1 ALA 267 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 3djfA1 GLN 268 H -0.01 0.39 -0.31 -0.55 8.47 7.98 3djfA1 GLN 268 HA -0.01 0.04 0.50 -0.75 4.36 4.13 3djfA1 GLN 268 HB2 -0.02 0.07 0.16 -0.04 2.15 2.33 3djfA1 GLN 268 HB3 -0.03 0.10 0.16 -0.04 2.02 2.21 3djfA1 GLN 268 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.32 3djfA1 GLN 268 HG3 -0.03 -0.01 -0.02 -0.04 2.39 2.29 3djfA1 GLN 268 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 3djfA1 GLN 268 HE22 -0.02 0.00 0.05 -0.04 7.69 7.68 3djfA1 ARG 269 H 0.01 0.44 -0.11 -0.55 8.46 8.25 3djfA1 ARG 269 HA 0.00 0.12 0.61 -0.75 4.34 4.31 3djfA1 ARG 269 HB2 0.04 0.09 0.10 -0.04 1.90 2.09 3djfA1 ARG 269 HB3 0.14 -0.07 0.10 -0.04 1.80 1.93 3djfA1 ARG 269 HG2 -0.07 -0.04 -0.03 -0.04 1.67 1.49 3djfA1 ARG 269 HG3 -0.14 0.03 0.06 -0.04 1.67 1.58 3djfA1 ARG 269 HD2 -0.22 -0.07 0.07 -0.04 3.22 2.96 3djfA1 ARG 269 HD3 -0.11 -0.03 0.03 -0.04 3.22 3.07 3djfA1 ALA 270 H 0.02 0.28 -0.42 -0.55 8.40 7.73 3djfA1 ALA 270 HA 0.03 0.08 0.44 -0.75 4.34 4.13 3djfA1 ALA 270 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3djfA1 GLU 271 H 0.01 0.26 -0.17 -0.55 8.60 8.16 3djfA1 GLU 271 HA 0.01 0.03 0.43 -0.75 4.29 4.01 3djfA1 GLU 271 HB2 0.00 0.03 0.10 -0.04 2.09 2.18 3djfA1 GLU 271 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 3djfA1 GLU 271 HG2 0.01 0.02 -0.09 -0.04 2.34 2.24 3djfA1 GLU 271 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 3djfA1 LEU 272 H 0.02 0.17 -0.23 -0.55 8.37 7.78 3djfA1 LEU 272 HA -0.06 0.07 0.36 -0.75 4.35 3.97 3djfA1 LEU 272 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.65 3djfA1 LEU 272 HB3 0.10 0.13 0.15 -0.04 1.64 1.97 3djfA1 LEU 272 HG -0.37 -0.02 -0.14 -0.04 1.64 1.07 3djfA1 LEU 272 HD13 -0.56 -0.00 0.03 -0.04 0.93 0.35 3djfA1 LEU 272 HD23 -0.29 0.01 0.01 -0.04 0.89 0.58 3djfA1 MET 273 H 0.11 0.62 -0.08 -0.55 8.47 8.57 3djfA1 MET 273 HA 0.12 0.02 0.30 -0.75 4.52 4.20 3djfA1 MET 273 HB2 0.19 0.01 0.02 -0.04 2.15 2.32 3djfA1 MET 273 HB3 0.03 0.15 0.11 -0.04 2.03 2.28 3djfA1 MET 273 HG2 -0.29 -0.01 -0.35 -0.04 2.63 1.93 3djfA1 MET 273 HG3 -0.25 -0.06 -0.11 -0.04 2.56 2.09 3djfA1 MET 273 HE3 -0.04 0.00 -0.12 -0.04 2.10 1.89 3djfA1 GLN 274 H 0.02 0.65 -0.12 -0.55 8.47 8.46 3djfA1 GLN 274 HA -0.03 -0.03 0.44 -0.75 4.36 3.98 3djfA1 GLN 274 HB2 -0.01 -0.10 0.10 -0.04 2.15 2.10 3djfA1 GLN 274 HB3 0.02 0.14 0.16 -0.04 2.02 2.31 3djfA1 GLN 274 HG2 0.05 0.03 -0.35 -0.04 2.40 2.09 3djfA1 GLN 274 HG3 0.01 -0.10 -0.10 -0.04 2.39 2.17 3djfA1 GLN 274 HE21 0.02 0.02 -0.10 -0.04 6.97 6.87 3djfA1 GLN 274 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 3djfA1 SER 275 H 0.08 0.61 -0.12 -0.55 8.46 8.48 3djfA1 SER 275 HA 0.12 -0.01 0.36 -0.75 4.49 4.21 3djfA1 SER 275 HB2 0.07 -0.00 0.11 -0.04 3.95 4.09 3djfA1 SER 275 HB3 0.09 0.13 0.16 -0.04 3.93 4.27 3djfA1 TRP 276 H 0.33 0.53 -0.28 -0.55 7.97 8.00 3djfA1 TRP 276 HA 0.22 0.02 0.32 -0.75 4.62 4.42 3djfA1 TRP 276 HB2 0.10 0.09 0.05 -0.04 3.23 3.43 3djfA1 TRP 276 HB3 0.15 0.08 0.09 -0.04 3.23 3.51 3djfA1 TRP 276 HD1 0.17 -0.02 -0.03 -0.04 7.22 7.30 3djfA1 TRP 276 HE1 0.01 0.21 0.05 -0.04 10.20 10.42 3djfA1 TRP 276 HE3 -0.54 0.01 -0.09 -0.04 7.59 6.92 3djfA1 TRP 276 HZ2 0.13 0.01 -0.26 -0.04 7.44 7.28 3djfA1 TRP 276 HZ3 -0.40 -0.06 -0.13 -0.04 7.13 6.51 3djfA1 TRP 276 HH2 0.19 -0.03 -0.13 -0.04 7.19 7.17 3djfA1 PHE 277 H 0.45 0.60 -0.09 -0.55 8.34 8.74 3djfA1 PHE 277 HA -0.21 -0.00 0.41 -0.75 4.62 4.06 3djfA1 PHE 277 HB2 -0.00 0.11 0.12 -0.04 3.15 3.34 3djfA1 PHE 277 HB3 -0.04 -0.02 -0.10 -0.04 3.06 2.87 3djfA1 PHE 277 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.04 3djfA1 PHE 277 HE2 -0.13 -0.02 -0.24 -0.04 7.38 6.94 3djfA1 PHE 277 HZ -0.10 -0.01 -0.29 -0.04 7.32 6.89 3djfA1 GLU 278 H 0.19 0.62 -0.22 -0.55 8.60 8.63 3djfA1 GLU 278 HA 0.07 -0.00 0.32 -0.75 4.29 3.92 3djfA1 GLU 278 HB2 0.11 0.11 0.14 -0.04 2.09 2.41 3djfA1 GLU 278 HB3 0.07 -0.05 -0.03 -0.04 1.99 1.94 3djfA1 GLU 278 HG2 0.06 -0.05 -0.06 -0.04 2.34 2.25 3djfA1 GLU 278 HG3 0.09 0.10 -0.04 -0.04 2.34 2.44 3djfA1 LYS 279 H 0.15 0.59 -0.15 -0.55 8.42 8.45 3djfA1 LYS 279 HA 0.06 0.05 0.42 -0.75 4.32 4.09 3djfA1 LYS 279 HB2 0.23 0.05 0.05 -0.04 1.87 2.15 3djfA1 LYS 279 HB3 0.11 -0.03 0.02 -0.04 1.79 1.85 3djfA1 LYS 279 HG2 0.09 -0.05 -0.03 -0.04 1.46 1.43 3djfA1 LYS 279 HG3 0.14 0.17 0.05 -0.04 1.46 1.79 3djfA1 LYS 279 HD2 0.20 -0.00 -0.09 -0.04 1.69 1.76 3djfA1 LYS 279 HD3 0.12 -0.00 -0.04 -0.04 1.68 1.71 3djfA1 LYS 279 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.98 3djfA1 LYS 279 HE3 0.11 -0.03 -0.03 -0.04 2.99 3.00 3djfA1 ILE 280 H -0.02 0.47 -0.26 -0.55 8.25 7.90 3djfA1 ILE 280 HA -0.11 0.04 0.50 -0.75 4.18 3.86 3djfA1 ILE 280 HB -0.39 0.09 0.14 -0.04 1.89 1.69 3djfA1 ILE 280 HG12 -0.36 -0.07 -0.05 -0.04 1.49 0.97 3djfA1 ILE 280 HG13 -0.25 0.21 0.03 -0.04 1.21 1.17 3djfA1 ILE 280 HG23 -0.50 -0.02 -0.22 -0.04 0.93 0.15 3djfA1 ILE 280 HD13 -1.33 -0.05 -0.14 -0.04 0.88 -0.67 3djfA1 ILE 281 H -0.09 0.60 -0.09 -0.55 8.25 8.12 3djfA1 ILE 281 HA -0.10 -0.03 0.27 -0.75 4.18 3.56 3djfA1 ILE 281 HB -0.02 0.10 0.05 -0.04 1.89 1.98 3djfA1 ILE 281 HG12 -0.08 -0.06 -0.05 -0.04 1.49 1.26 3djfA1 ILE 281 HG13 -0.10 0.10 0.04 -0.04 1.21 1.20 3djfA1 ILE 281 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.73 3djfA1 ILE 281 HD13 0.02 -0.03 -0.17 -0.04 0.88 0.66 3djfA1 GLU 282 H -0.02 0.27 -0.49 -0.55 8.60 7.81 3djfA1 GLU 282 HA -0.01 0.15 0.38 -0.75 4.29 4.06 3djfA1 GLU 282 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 3djfA1 GLU 282 HB3 0.01 0.10 0.06 -0.04 1.99 2.12 3djfA1 GLU 282 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 3djfA1 GLU 282 HG3 0.01 -0.01 0.08 -0.04 2.34 2.39 3djfA1 LYS 283 H -0.04 0.44 -0.49 -0.55 8.42 7.78 3djfA1 LYS 283 HA -0.02 0.14 0.79 -0.75 4.32 4.48 3djfA1 LYS 283 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 3djfA1 LYS 283 HB3 -0.03 -0.11 0.09 -0.04 1.79 1.70 3djfA1 LYS 283 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.30 3djfA1 LYS 283 HG3 -0.00 0.15 -0.05 -0.04 1.46 1.52 3djfA1 LYS 283 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 3djfA1 LYS 283 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3djfA1 LYS 283 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3djfA1 LYS 283 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3djfA1 LEU 284 H -0.06 0.31 -0.21 -0.55 8.37 7.86 3djfA1 LEU 284 HA -0.07 -0.04 0.39 -0.75 4.35 3.87 3djfA1 LEU 284 HB2 -0.05 0.13 0.06 -0.04 1.64 1.74 3djfA1 LEU 284 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.49 3djfA1 LEU 284 HG -0.12 0.11 -0.08 -0.04 1.64 1.52 3djfA1 LEU 284 HD13 -0.10 -0.02 -0.06 -0.04 0.93 0.71 3djfA1 LEU 284 HD23 -0.15 -0.03 -0.07 -0.04 0.89 0.60 3djfA1 PRO 285 HA -0.02 0.04 0.49 -0.51 4.44 4.44 3djfA1 PRO 285 HB2 -0.02 -0.03 0.01 -0.04 2.28 2.19 3djfA1 PRO 285 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 3djfA1 PRO 285 HG2 -0.03 -0.05 0.06 -0.04 2.03 1.97 3djfA1 PRO 285 HG3 -0.03 0.06 0.10 -0.04 2.03 2.11 3djfA1 PRO 285 HD2 -0.05 0.02 0.16 -0.04 3.68 3.78 3djfA1 PRO 285 HD3 -0.05 0.14 0.21 -0.04 3.65 3.90 3djfA1 LYS 286 H -0.01 0.14 0.18 -0.55 8.42 8.17 3djfA1 LYS 286 HA -0.01 0.12 0.87 -0.75 4.32 4.55 3djfA1 LYS 286 HB2 -0.01 0.11 0.03 -0.04 1.87 1.96 3djfA1 LYS 286 HB3 -0.01 -0.05 0.16 -0.04 1.79 1.85 3djfA1 LYS 286 HG2 -0.00 0.10 -0.15 -0.04 1.46 1.36 3djfA1 LYS 286 HG3 -0.01 -0.05 0.00 -0.04 1.46 1.36 3djfA1 LYS 286 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 3djfA1 LYS 286 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 3djfA1 LYS 286 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 3djfA1 LYS 286 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 3djfA1 ASP 287 H -0.01 0.16 0.02 -0.55 8.40 8.03 3djfA1 ASP 287 HA -0.01 0.04 0.13 -0.75 4.63 4.05 3djfA1 ASP 287 HB2 -0.00 0.03 0.08 -0.04 2.71 2.77 3djfA1 ASP 287 HB3 -0.00 0.01 0.06 -0.04 2.70 2.73