============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 7 1.000 27.507 44.864 26.682 -99.200 -91.000 HIS 9 0.900 28.465 39.878 29.906 -99.200 -91.000 HIS 25 0.900 24.038 42.935 23.711 -99.200 -91.000 PHE 29 1.000 28.495 32.946 30.694 -99.200 -91.000 HIS 35 0.900 41.599 33.782 10.422 -99.200 -91.000 HIS 47 0.900 25.266 30.373 27.682 -99.200 -91.000 HIS 53 0.900 39.607 32.119 7.094 -99.200 -91.000 TYR 63 0.840 16.793 34.111 19.708 -99.200 -91.000 PHE 65 1.000 22.454 26.934 25.346 -99.200 -91.000 TYR 77 0.840 37.481 21.144 6.661 -99.200 -91.000 HIS 99 0.900 28.862 21.862 10.673 -99.200 -91.000 HIS 122 0.900 24.029 20.292 9.874 -99.200 -91.000 HIS 125 0.900 29.791 19.136 2.976 -99.200 -91.000 HIS 144 0.900 28.721 19.177 -1.806 -99.200 -91.000 PHE 150 1.000 9.754 35.431 -0.916 -99.200 -91.000 HIS 160 0.900 18.208 11.656 1.486 -99.200 -91.000 PHE 162 1.000 26.473 16.298 -4.501 -99.200 -91.000 HIS 168 0.900 7.892 32.569 -4.310 -99.200 -91.000 TYR 184 0.840 6.802 29.583 -9.092 -99.200 -91.000 HIS 191 0.900 13.480 8.341 -1.003 -99.200 -91.000 PHE 195 1.000 1.302 14.575 -1.932 -99.200 -91.000 PHE 207 1.000 4.606 35.002 -7.506 -99.200 -91.000 TYR 219 0.840 1.928 20.124 -10.176 -99.200 -91.000 TYR 223 0.840 5.849 17.053 -11.095 -99.200 -91.000 TYR 243 0.840 0.879 33.795 -19.003 -99.200 -91.000 PHE 249 1.000 7.603 25.765 -13.048 -99.200 -91.000 PHE 252 1.000 14.180 22.701 -10.546 -99.200 -91.000 PHE 253 1.000 12.377 22.397 -15.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jf3A1 MET 1 HA -0.02 0.00 0.20 -0.75 4.52 3.95 2jf3A1 MET 1 HB2 -0.01 0.00 0.01 -0.04 2.15 2.11 2jf3A1 MET 1 HB3 -0.01 0.00 -0.02 -0.04 2.03 1.97 2jf3A1 MET 1 HG2 -0.01 0.00 -0.30 -0.04 2.63 2.27 2jf3A1 MET 1 HG3 -0.01 0.00 -0.02 -0.04 2.56 2.49 2jf3A1 MET 1 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 2jf3A1 ILE 2 H -0.02 0.12 0.11 -0.55 8.25 7.90 2jf3A1 ILE 2 HA -0.02 0.11 0.92 -0.75 4.18 4.43 2jf3A1 ILE 2 HB -0.04 -0.05 0.11 -0.04 1.89 1.88 2jf3A1 ILE 2 HG12 -0.04 0.01 -0.01 -0.04 1.49 1.42 2jf3A1 ILE 2 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.13 2jf3A1 ILE 2 HG23 -0.04 0.05 -0.09 -0.04 0.93 0.81 2jf3A1 ILE 2 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 2jf3A1 ASP 3 H -0.01 0.63 0.24 -0.55 8.40 8.71 2jf3A1 ASP 3 HA -0.01 0.04 0.48 -0.75 4.63 4.39 2jf3A1 ASP 3 HB2 -0.00 0.16 0.07 -0.04 2.71 2.89 2jf3A1 ASP 3 HB3 -0.00 0.00 -0.20 -0.04 2.70 2.45 2jf3A1 LYS 4 H -0.01 0.13 0.17 -0.55 8.42 8.16 2jf3A1 LYS 4 HA -0.01 0.21 0.40 -0.75 4.32 4.16 2jf3A1 LYS 4 HB2 -0.01 0.03 0.18 -0.04 1.87 2.03 2jf3A1 LYS 4 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 2jf3A1 LYS 4 HG2 -0.00 -0.01 0.10 -0.04 1.46 1.50 2jf3A1 LYS 4 HG3 -0.00 -0.04 -0.05 -0.04 1.46 1.33 2jf3A1 LYS 4 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 2jf3A1 LYS 4 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2jf3A1 LYS 4 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.86 2jf3A1 LYS 4 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2jf3A1 SER 5 H 0.00 -0.06 -0.47 -0.55 8.46 7.39 2jf3A1 SER 5 HA 0.02 0.30 0.90 -0.75 4.49 4.95 2jf3A1 SER 5 HB2 0.02 0.05 0.16 -0.04 3.95 4.13 2jf3A1 SER 5 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 2jf3A1 ALA 6 H 0.00 0.32 -0.12 -0.55 8.40 8.06 2jf3A1 ALA 6 HA 0.04 0.04 0.76 -0.75 4.34 4.43 2jf3A1 ALA 6 HB3 -0.00 0.10 0.03 -0.04 1.41 1.50 2jf3A1 PHE 7 H 0.10 0.71 0.26 -0.55 8.34 8.85 2jf3A1 PHE 7 HA -0.10 0.15 0.84 -0.75 4.62 4.75 2jf3A1 PHE 7 HB2 -0.10 0.02 -0.01 -0.04 3.15 3.02 2jf3A1 PHE 7 HB3 -0.35 -0.03 0.17 -0.04 3.06 2.80 2jf3A1 PHE 7 HD2 -0.49 -0.02 -0.11 -0.04 7.28 6.62 2jf3A1 PHE 7 HE2 -0.02 -0.02 -0.06 -0.04 7.38 7.25 2jf3A1 PHE 7 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.15 2jf3A1 VAL 8 H -0.47 0.26 0.06 -0.55 8.24 7.54 2jf3A1 VAL 8 HA -0.30 0.15 0.92 -0.75 4.13 4.15 2jf3A1 VAL 8 HB -0.24 -0.01 0.10 -0.04 2.12 1.92 2jf3A1 VAL 8 HG13 -0.16 0.03 -0.16 -0.04 0.97 0.64 2jf3A1 VAL 8 HG23 -0.12 0.00 -0.19 -0.04 0.95 0.60 2jf3A1 HIS 9 H -0.29 0.62 0.14 -0.55 8.41 8.33 2jf3A1 HIS 9 HA -0.58 0.08 0.46 -0.75 4.63 3.84 2jf3A1 HIS 9 HB2 -0.03 0.14 0.11 -0.04 3.26 3.43 2jf3A1 HIS 9 HB3 -0.19 -0.09 -0.07 -0.04 3.20 2.80 2jf3A1 HIS 9 HD2 0.28 0.04 0.04 -0.04 6.97 7.29 2jf3A1 HIS 9 HE1 -0.17 0.02 0.03 -0.04 7.75 7.59 2jf3A1 PRO 10 HA -0.19 0.15 0.34 -0.51 4.44 4.24 2jf3A1 PRO 10 HB2 -0.15 0.02 0.01 -0.04 2.28 2.11 2jf3A1 PRO 10 HB3 -0.19 0.04 0.15 -0.04 2.02 1.99 2jf3A1 PRO 10 HG2 -0.51 -0.03 0.09 -0.04 2.03 1.54 2jf3A1 PRO 10 HG3 -0.30 0.05 0.10 -0.04 2.03 1.83 2jf3A1 PRO 10 HD2 -1.22 0.02 0.26 -0.04 3.68 2.70 2jf3A1 PRO 10 HD3 -0.47 0.20 0.24 -0.04 3.65 3.59 2jf3A1 THR 11 H 0.14 -0.04 -0.41 -0.55 8.28 7.42 2jf3A1 THR 11 HA -0.03 0.21 0.73 -0.75 4.39 4.54 2jf3A1 THR 11 HB -0.19 0.00 0.11 -0.04 4.32 4.19 2jf3A1 THR 11 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 2jf3A1 ALA 12 H -0.05 0.35 -0.09 -0.55 8.40 8.06 2jf3A1 ALA 12 HA -0.06 -0.03 0.64 -0.75 4.34 4.14 2jf3A1 ALA 12 HB3 -0.09 0.08 0.04 -0.04 1.41 1.40 2jf3A1 ILE 13 H -0.02 0.56 0.29 -0.55 8.25 8.53 2jf3A1 ILE 13 HA -0.04 0.17 0.90 -0.75 4.18 4.46 2jf3A1 ILE 13 HB -0.00 -0.05 0.16 -0.04 1.89 1.95 2jf3A1 ILE 13 HG12 -0.01 0.03 -0.10 -0.04 1.49 1.38 2jf3A1 ILE 13 HG13 0.00 0.06 -0.19 -0.04 1.21 1.05 2jf3A1 ILE 13 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.71 2jf3A1 ILE 13 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 2jf3A1 VAL 14 H -0.05 0.26 0.09 -0.55 8.24 7.99 2jf3A1 VAL 14 HA -0.04 0.19 1.02 -0.75 4.13 4.55 2jf3A1 VAL 14 HB -0.06 -0.03 0.08 -0.04 2.12 2.08 2jf3A1 VAL 14 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.83 2jf3A1 VAL 14 HG23 -0.06 -0.01 -0.22 -0.04 0.95 0.62 2jf3A1 GLU 15 H -0.04 0.58 0.18 -0.55 8.60 8.77 2jf3A1 GLU 15 HA -0.04 0.03 0.46 -0.75 4.29 3.98 2jf3A1 GLU 15 HB2 -0.07 -0.04 -0.12 -0.04 2.09 1.81 2jf3A1 GLU 15 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.98 2jf3A1 GLU 15 HG2 -0.04 0.28 0.05 -0.04 2.34 2.60 2jf3A1 GLU 15 HG3 -0.05 -0.10 0.06 -0.04 2.34 2.21 2jf3A1 GLU 16 H -0.05 0.07 0.18 -0.55 8.60 8.26 2jf3A1 GLU 16 HA -0.04 0.12 0.58 -0.75 4.29 4.19 2jf3A1 GLU 16 HB2 -0.04 0.00 0.15 -0.04 2.09 2.16 2jf3A1 GLU 16 HB3 -0.04 -0.02 0.15 -0.04 1.99 2.03 2jf3A1 GLU 16 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 2jf3A1 GLU 16 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 2jf3A1 GLY 17 H -0.04 0.19 0.14 -0.55 8.43 8.17 2jf3A1 GLY 17 HA2 -0.03 -0.06 0.37 -0.51 4.01 3.79 2jf3A1 GLY 17 HA3 -0.07 0.21 0.85 -0.51 4.01 4.49 2jf3A1 ALA 18 H -0.05 0.20 -0.16 -0.55 8.40 7.84 2jf3A1 ALA 18 HA -0.02 0.23 0.48 -0.75 4.34 4.27 2jf3A1 ALA 18 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 2jf3A1 SER 19 H 0.00 0.34 0.29 -0.55 8.46 8.54 2jf3A1 SER 19 HA -0.01 0.28 0.71 -0.75 4.49 4.72 2jf3A1 SER 19 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 2jf3A1 SER 19 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 2jf3A1 ILE 20 H -0.01 0.29 0.15 -0.55 8.25 8.13 2jf3A1 ILE 20 HA -0.00 0.16 0.97 -0.75 4.18 4.55 2jf3A1 ILE 20 HB -0.02 -0.07 0.13 -0.04 1.89 1.88 2jf3A1 ILE 20 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.29 2jf3A1 ILE 20 HG13 -0.02 0.03 -0.40 -0.04 1.21 0.78 2jf3A1 ILE 20 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.76 2jf3A1 ILE 20 HD13 -0.04 -0.00 -0.13 -0.04 0.88 0.67 2jf3A1 GLY 21 H 0.00 0.69 0.26 -0.55 8.43 8.84 2jf3A1 GLY 21 HA2 0.00 0.05 0.44 -0.51 4.01 4.00 2jf3A1 GLY 21 HA3 0.00 -0.04 0.25 -0.51 4.01 3.71 2jf3A1 ALA 22 H 0.01 0.10 0.13 -0.55 8.40 8.09 2jf3A1 ALA 22 HA 0.01 -0.03 0.36 -0.75 4.34 3.92 2jf3A1 ALA 22 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2jf3A1 ASN 23 H 0.02 0.09 -0.22 -0.55 8.53 7.88 2jf3A1 ASN 23 HA 0.04 0.31 0.30 -0.75 4.76 4.66 2jf3A1 ASN 23 HB2 0.02 0.02 -0.17 -0.04 2.88 2.70 2jf3A1 ASN 23 HB3 0.02 0.02 0.22 -0.04 2.79 3.02 2jf3A1 ASN 23 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 2jf3A1 ASN 23 HD22 0.01 -0.02 -0.12 -0.04 7.74 7.57 2jf3A1 ALA 24 H 0.03 0.16 -0.27 -0.55 8.40 7.78 2jf3A1 ALA 24 HA 0.05 0.10 0.63 -0.75 4.34 4.37 2jf3A1 ALA 24 HB3 0.02 0.06 -0.05 -0.04 1.41 1.40 2jf3A1 HIS 25 H 0.12 0.68 0.23 -0.55 8.41 8.89 2jf3A1 HIS 25 HA 0.14 0.19 1.01 -0.75 4.63 5.22 2jf3A1 HIS 25 HB2 0.01 0.03 -0.05 -0.04 3.26 3.22 2jf3A1 HIS 25 HB3 -0.00 -0.14 0.15 -0.04 3.20 3.17 2jf3A1 HIS 25 HD2 0.04 0.04 -0.26 -0.04 6.97 6.76 2jf3A1 HIS 25 HE1 -0.45 -0.02 -0.04 -0.04 7.75 7.18 2jf3A1 ILE 26 H -0.09 0.83 0.25 -0.55 8.25 8.69 2jf3A1 ILE 26 HA 0.02 0.08 0.95 -0.75 4.18 4.47 2jf3A1 ILE 26 HB -0.11 -0.07 0.29 -0.04 1.89 1.96 2jf3A1 ILE 26 HG12 -0.04 0.03 -0.24 -0.04 1.49 1.20 2jf3A1 ILE 26 HG13 -0.05 -0.00 -0.12 -0.04 1.21 1.00 2jf3A1 ILE 26 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.74 2jf3A1 ILE 26 HD13 -0.01 0.03 -0.20 -0.04 0.88 0.66 2jf3A1 GLY 27 H 0.07 0.58 0.08 -0.55 8.43 8.61 2jf3A1 GLY 27 HA2 0.11 -0.03 0.36 -0.51 4.01 3.94 2jf3A1 GLY 27 HA3 0.02 0.42 0.31 -0.51 4.01 4.25 2jf3A1 PRO 28 HA -0.55 -0.05 0.44 -0.51 4.44 3.77 2jf3A1 PRO 28 HB2 -1.36 0.04 -0.01 -0.04 2.28 0.91 2jf3A1 PRO 28 HB3 -1.34 0.00 0.14 -0.04 2.02 0.78 2jf3A1 PRO 28 HG2 -0.26 0.00 0.15 -0.04 2.03 1.88 2jf3A1 PRO 28 HG3 -0.43 0.05 0.12 -0.04 2.03 1.73 2jf3A1 PRO 28 HD2 -0.15 0.34 0.36 -0.04 3.68 4.20 2jf3A1 PRO 28 HD3 -0.44 0.10 0.23 -0.04 3.65 3.50 2jf3A1 PHE 29 H -0.52 0.13 -0.08 -0.55 8.34 7.32 2jf3A1 PHE 29 HA -0.09 0.17 0.25 -0.75 4.62 4.20 2jf3A1 PHE 29 HB2 -0.64 -0.04 0.12 -0.04 3.15 2.55 2jf3A1 PHE 29 HB3 -0.15 0.04 0.15 -0.04 3.06 3.06 2jf3A1 PHE 29 HD2 -0.42 0.07 -0.10 -0.04 7.28 6.79 2jf3A1 PHE 29 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.33 2jf3A1 PHE 29 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2jf3A1 CYS 30 H -0.09 0.19 -0.25 -0.55 8.50 7.81 2jf3A1 CYS 30 HA 0.01 0.15 0.82 -0.75 4.58 4.79 2jf3A1 CYS 30 HB2 -0.05 0.11 -0.04 -0.04 2.97 2.95 2jf3A1 CYS 30 HB3 -0.02 0.05 -0.09 -0.04 2.97 2.87 2jf3A1 ILE 31 H 0.02 0.73 0.36 -0.55 8.25 8.81 2jf3A1 ILE 31 HA -0.00 0.33 1.08 -0.75 4.18 4.84 2jf3A1 ILE 31 HB 0.03 -0.06 0.16 -0.04 1.89 1.98 2jf3A1 ILE 31 HG12 0.02 0.02 -0.04 -0.04 1.49 1.45 2jf3A1 ILE 31 HG13 0.04 -0.03 -0.50 -0.04 1.21 0.67 2jf3A1 ILE 31 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 2jf3A1 ILE 31 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2jf3A1 VAL 32 H -0.02 0.66 0.31 -0.55 8.24 8.65 2jf3A1 VAL 32 HA -0.01 0.29 1.09 -0.75 4.13 4.75 2jf3A1 VAL 32 HB -0.03 -0.04 0.15 -0.04 2.12 2.17 2jf3A1 VAL 32 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 2jf3A1 VAL 32 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 2jf3A1 GLY 33 H -0.01 0.68 0.37 -0.55 8.43 8.92 2jf3A1 GLY 33 HA2 -0.04 0.05 0.41 -0.51 4.01 3.92 2jf3A1 GLY 33 HA3 -0.03 -0.08 0.42 -0.51 4.01 3.81 2jf3A1 PRO 34 HA -0.12 0.10 0.04 -0.51 4.44 3.95 2jf3A1 PRO 34 HB2 -0.39 0.09 -0.00 -0.04 2.28 1.94 2jf3A1 PRO 34 HB3 -0.16 0.01 0.04 -0.04 2.02 1.87 2jf3A1 PRO 34 HG2 -0.44 0.03 0.01 -0.04 2.03 1.58 2jf3A1 PRO 34 HG3 -0.17 0.03 0.07 -0.04 2.03 1.92 2jf3A1 PRO 34 HD2 -0.08 0.02 0.20 -0.04 3.68 3.77 2jf3A1 PRO 34 HD3 -0.08 0.12 0.21 -0.04 3.65 3.86 2jf3A1 HIS 35 H -0.10 0.01 -0.38 -0.55 8.41 7.39 2jf3A1 HIS 35 HA -0.01 0.26 0.73 -0.75 4.63 4.85 2jf3A1 HIS 35 HB2 -0.32 -0.03 -0.25 -0.04 3.26 2.63 2jf3A1 HIS 35 HB3 -0.12 -0.02 0.06 -0.04 3.20 3.08 2jf3A1 HIS 35 HD2 0.07 0.07 -0.05 -0.04 6.97 7.02 2jf3A1 HIS 35 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 2jf3A1 VAL 36 H -0.01 0.27 -0.36 -0.55 8.24 7.59 2jf3A1 VAL 36 HA 0.04 0.18 0.72 -0.75 4.13 4.31 2jf3A1 VAL 36 HB -0.01 0.10 -0.03 -0.04 2.12 2.15 2jf3A1 VAL 36 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 2jf3A1 VAL 36 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2jf3A1 GLU 37 H 0.03 0.70 0.41 -0.55 8.60 9.19 2jf3A1 GLU 37 HA 0.01 0.28 0.98 -0.75 4.29 4.81 2jf3A1 GLU 37 HB2 0.03 -0.12 0.27 -0.04 2.09 2.22 2jf3A1 GLU 37 HB3 0.02 -0.00 0.08 -0.04 1.99 2.04 2jf3A1 GLU 37 HG2 0.03 0.07 -0.04 -0.04 2.34 2.36 2jf3A1 GLU 37 HG3 0.05 0.06 -0.24 -0.04 2.34 2.17 2jf3A1 ILE 38 H 0.00 0.66 0.30 -0.55 8.25 8.67 2jf3A1 ILE 38 HA 0.01 0.16 1.04 -0.75 4.18 4.63 2jf3A1 ILE 38 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 2jf3A1 ILE 38 HG12 0.00 -0.00 -0.12 -0.04 1.49 1.33 2jf3A1 ILE 38 HG13 0.00 -0.05 -0.52 -0.04 1.21 0.60 2jf3A1 ILE 38 HG23 0.01 0.02 -0.12 -0.04 0.93 0.79 2jf3A1 ILE 38 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 2jf3A1 GLY 39 H 0.01 0.40 0.18 -0.55 8.43 8.48 2jf3A1 GLY 39 HA2 0.01 0.02 0.45 -0.51 4.01 3.98 2jf3A1 GLY 39 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 2jf3A1 GLU 40 H 0.01 0.08 0.13 -0.55 8.60 8.26 2jf3A1 GLU 40 HA 0.01 0.26 0.33 -0.75 4.29 4.14 2jf3A1 GLU 40 HB2 0.01 -0.07 0.16 -0.04 2.09 2.14 2jf3A1 GLU 40 HB3 0.01 0.07 -0.01 -0.04 1.99 2.02 2jf3A1 GLU 40 HG2 0.01 0.01 0.14 -0.04 2.34 2.45 2jf3A1 GLU 40 HG3 0.01 -0.05 0.12 -0.04 2.34 2.38 2jf3A1 GLY 41 H 0.02 0.41 -0.07 -0.55 8.43 8.24 2jf3A1 GLY 41 HA2 0.02 0.35 0.32 -0.51 4.01 4.19 2jf3A1 GLY 41 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 2jf3A1 THR 42 H 0.01 0.27 -0.59 -0.55 8.28 7.42 2jf3A1 THR 42 HA -0.00 0.09 0.59 -0.75 4.39 4.32 2jf3A1 THR 42 HB 0.01 0.08 0.01 -0.04 4.32 4.38 2jf3A1 THR 42 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.95 2jf3A1 VAL 43 H -0.02 0.86 0.38 -0.55 8.24 8.91 2jf3A1 VAL 43 HA 0.06 0.14 1.02 -0.75 4.13 4.60 2jf3A1 VAL 43 HB -0.10 -0.03 0.21 -0.04 2.12 2.15 2jf3A1 VAL 43 HG13 -0.15 -0.03 -0.18 -0.04 0.97 0.57 2jf3A1 VAL 43 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.85 2jf3A1 LEU 44 H 0.05 0.91 0.30 -0.55 8.37 9.08 2jf3A1 LEU 44 HA -0.04 0.25 0.89 -0.75 4.35 4.69 2jf3A1 LEU 44 HB2 0.01 0.07 0.29 -0.04 1.64 1.97 2jf3A1 LEU 44 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 2jf3A1 LEU 44 HG -0.00 0.02 -0.05 -0.04 1.64 1.56 2jf3A1 LEU 44 HD13 0.00 0.00 -0.30 -0.04 0.93 0.60 2jf3A1 LEU 44 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 2jf3A1 LYS 45 H -0.15 0.64 0.08 -0.55 8.42 8.44 2jf3A1 LYS 45 HA -0.11 0.01 0.23 -0.75 4.32 3.70 2jf3A1 LYS 45 HB2 -0.18 -0.05 0.16 -0.04 1.87 1.77 2jf3A1 LYS 45 HB3 -0.12 -0.02 -0.01 -0.04 1.79 1.60 2jf3A1 LYS 45 HG2 -0.44 0.06 -0.09 -0.04 1.46 0.95 2jf3A1 LYS 45 HG3 -0.79 -0.06 -0.05 -0.04 1.46 0.52 2jf3A1 LYS 45 HD2 -0.17 -0.03 -0.02 -0.04 1.69 1.43 2jf3A1 LYS 45 HD3 -0.19 0.01 -0.01 -0.04 1.68 1.45 2jf3A1 LYS 45 HE2 -0.19 -0.00 -0.04 -0.04 2.99 2.73 2jf3A1 LYS 45 HE3 -0.28 0.02 -0.07 -0.04 2.99 2.62 2jf3A1 SER 46 H -0.06 0.25 -0.08 -0.55 8.46 8.03 2jf3A1 SER 46 HA -0.08 0.15 0.13 -0.75 4.49 3.93 2jf3A1 SER 46 HB2 -0.07 0.09 0.11 -0.04 3.95 4.04 2jf3A1 SER 46 HB3 -0.03 0.20 0.10 -0.04 3.93 4.15 2jf3A1 HIS 47 H -0.20 0.54 0.00 -0.55 8.41 8.21 2jf3A1 HIS 47 HA 0.07 0.33 0.29 -0.75 4.63 4.57 2jf3A1 HIS 47 HB2 -0.57 -0.10 0.04 -0.04 3.26 2.59 2jf3A1 HIS 47 HB3 0.01 0.03 0.22 -0.04 3.20 3.42 2jf3A1 HIS 47 HD2 0.04 0.03 0.03 -0.04 6.97 7.03 2jf3A1 HIS 47 HE1 0.13 -0.00 -0.06 -0.04 7.75 7.78 2jf3A1 VAL 48 H 0.01 0.07 -0.29 -0.55 8.24 7.47 2jf3A1 VAL 48 HA 0.05 0.27 0.91 -0.75 4.13 4.61 2jf3A1 VAL 48 HB 0.00 -0.08 -0.08 -0.04 2.12 1.92 2jf3A1 VAL 48 HG13 0.02 0.01 -0.22 -0.04 0.97 0.75 2jf3A1 VAL 48 HG23 -0.02 0.03 -0.33 -0.04 0.95 0.60 2jf3A1 VAL 49 H 0.06 0.65 0.29 -0.55 8.24 8.68 2jf3A1 VAL 49 HA 0.04 0.18 1.07 -0.75 4.13 4.66 2jf3A1 VAL 49 HB 0.07 -0.02 0.20 -0.04 2.12 2.33 2jf3A1 VAL 49 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 2jf3A1 VAL 49 HG23 0.08 0.01 -0.12 -0.04 0.95 0.87 2jf3A1 VAL 50 H 0.02 0.86 0.30 -0.55 8.24 8.87 2jf3A1 VAL 50 HA 0.03 0.37 1.03 -0.75 4.13 4.81 2jf3A1 VAL 50 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 2jf3A1 VAL 50 HG13 0.01 0.00 -0.13 -0.04 0.97 0.82 2jf3A1 VAL 50 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.68 2jf3A1 ASN 51 H 0.03 0.53 0.16 -0.55 8.53 8.70 2jf3A1 ASN 51 HA 0.00 0.03 0.78 -0.75 4.76 4.81 2jf3A1 ASN 51 HB2 0.01 -0.13 0.12 -0.04 2.88 2.83 2jf3A1 ASN 51 HB3 0.01 0.04 -0.15 -0.04 2.79 2.65 2jf3A1 ASN 51 HD21 0.03 -0.03 -0.14 -0.04 7.03 6.85 2jf3A1 ASN 51 HD22 0.03 0.01 -0.16 -0.04 7.74 7.58 2jf3A1 GLY 52 H -0.00 -0.00 0.09 -0.55 8.43 7.97 2jf3A1 GLY 52 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.74 2jf3A1 GLY 52 HA3 0.01 0.25 0.47 -0.51 4.01 4.23 2jf3A1 HIS 53 H 0.04 0.21 0.12 -0.55 8.41 8.24 2jf3A1 HIS 53 HA 0.06 0.23 0.61 -0.75 4.63 4.77 2jf3A1 HIS 53 HB2 -0.01 0.24 0.26 -0.04 3.26 3.71 2jf3A1 HIS 53 HB3 -0.01 -0.01 0.09 -0.04 3.20 3.22 2jf3A1 HIS 53 HD2 -0.04 -0.01 0.01 -0.04 6.97 6.88 2jf3A1 HIS 53 HE1 -0.86 -0.00 -0.01 -0.04 7.75 6.83 2jf3A1 THR 54 H 0.06 0.42 0.07 -0.55 8.28 8.29 2jf3A1 THR 54 HA 0.05 0.18 1.05 -0.75 4.39 4.92 2jf3A1 THR 54 HB 0.03 -0.05 -0.07 -0.04 4.32 4.19 2jf3A1 THR 54 HG23 0.02 -0.03 -0.27 -0.04 1.22 0.90 2jf3A1 LYS 55 H 0.03 0.80 0.43 -0.55 8.42 9.12 2jf3A1 LYS 55 HA 0.03 0.14 1.03 -0.75 4.32 4.76 2jf3A1 LYS 55 HB2 0.03 0.01 0.09 -0.04 1.87 1.95 2jf3A1 LYS 55 HB3 0.02 -0.08 0.25 -0.04 1.79 1.93 2jf3A1 LYS 55 HG2 0.02 0.04 0.06 -0.04 1.46 1.55 2jf3A1 LYS 55 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.41 2jf3A1 LYS 55 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 2jf3A1 LYS 55 HD3 0.01 0.07 -0.28 -0.04 1.68 1.44 2jf3A1 LYS 55 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2jf3A1 LYS 55 HE3 0.01 -0.06 -0.09 -0.04 2.99 2.81 2jf3A1 ILE 56 H 0.01 0.71 0.37 -0.55 8.25 8.80 2jf3A1 ILE 56 HA 0.01 0.14 1.09 -0.75 4.18 4.66 2jf3A1 ILE 56 HB 0.01 0.10 0.24 -0.04 1.89 2.20 2jf3A1 ILE 56 HG12 0.01 -0.03 -0.10 -0.04 1.49 1.32 2jf3A1 ILE 56 HG13 0.01 -0.05 -0.51 -0.04 1.21 0.62 2jf3A1 ILE 56 HG23 0.00 0.00 -0.11 -0.04 0.93 0.79 2jf3A1 ILE 56 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2jf3A1 GLY 57 H 0.00 0.48 0.22 -0.55 8.43 8.58 2jf3A1 GLY 57 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 2jf3A1 GLY 57 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 2jf3A1 ARG 58 H -0.00 0.08 0.14 -0.55 8.46 8.13 2jf3A1 ARG 58 HA 0.00 0.24 0.68 -0.75 4.34 4.51 2jf3A1 ARG 58 HB2 0.00 -0.04 0.07 -0.04 1.90 1.88 2jf3A1 ARG 58 HB3 0.00 0.17 0.12 -0.04 1.80 2.05 2jf3A1 ARG 58 HG2 0.00 -0.10 -0.06 -0.04 1.67 1.47 2jf3A1 ARG 58 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2jf3A1 ARG 58 HD2 0.00 0.00 0.07 -0.04 3.22 3.25 2jf3A1 ARG 58 HD3 0.00 0.01 0.04 -0.04 3.22 3.24 2jf3A1 ASP 59 H 0.00 0.63 0.13 -0.55 8.40 8.62 2jf3A1 ASP 59 HA -0.00 0.24 0.15 -0.75 4.63 4.27 2jf3A1 ASP 59 HB2 -0.00 -0.02 -0.10 -0.04 2.71 2.55 2jf3A1 ASP 59 HB3 -0.00 0.03 0.19 -0.04 2.70 2.88 2jf3A1 ASN 60 H -0.00 0.06 -0.36 -0.55 8.53 7.68 2jf3A1 ASN 60 HA 0.00 0.13 0.54 -0.75 4.76 4.68 2jf3A1 ASN 60 HB2 -0.00 -0.03 -0.06 -0.04 2.88 2.75 2jf3A1 ASN 60 HB3 0.00 0.07 -0.08 -0.04 2.79 2.74 2jf3A1 ASN 60 HD21 -0.00 0.30 -0.14 -0.04 7.03 7.15 2jf3A1 ASN 60 HD22 0.00 0.09 -0.31 -0.04 7.74 7.47 2jf3A1 GLU 61 H 0.02 0.62 0.23 -0.55 8.60 8.92 2jf3A1 GLU 61 HA -0.08 0.20 0.99 -0.75 4.29 4.65 2jf3A1 GLU 61 HB2 0.07 -0.03 0.19 -0.04 2.09 2.28 2jf3A1 GLU 61 HB3 -0.09 -0.04 0.03 -0.04 1.99 1.85 2jf3A1 GLU 61 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.23 2jf3A1 GLU 61 HG3 -0.02 0.08 -0.25 -0.04 2.34 2.11 2jf3A1 ILE 62 H -0.07 0.79 0.22 -0.55 8.25 8.65 2jf3A1 ILE 62 HA 0.07 0.21 0.98 -0.75 4.18 4.68 2jf3A1 ILE 62 HB -0.01 -0.02 0.17 -0.04 1.89 1.98 2jf3A1 ILE 62 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 2jf3A1 ILE 62 HG13 0.00 -0.10 -0.25 -0.04 1.21 0.82 2jf3A1 ILE 62 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2jf3A1 ILE 62 HD13 0.00 0.00 -0.15 -0.04 0.88 0.70 2jf3A1 TYR 63 H 0.24 0.74 0.25 -0.55 8.29 8.98 2jf3A1 TYR 63 HA -0.03 0.00 0.48 -0.75 4.56 4.26 2jf3A1 TYR 63 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.03 2jf3A1 TYR 63 HB3 -0.01 -0.11 0.09 -0.04 2.98 2.90 2jf3A1 TYR 63 HD2 -0.01 0.16 -0.07 -0.04 7.15 7.18 2jf3A1 TYR 63 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2jf3A1 GLN 64 H 0.10 0.03 0.14 -0.55 8.47 8.19 2jf3A1 GLN 64 HA -0.19 0.52 0.41 -0.75 4.36 4.34 2jf3A1 GLN 64 HB2 -0.46 -0.06 0.03 -0.04 2.15 1.62 2jf3A1 GLN 64 HB3 -1.03 0.05 0.02 -0.04 2.02 1.02 2jf3A1 GLN 64 HG2 -0.12 0.03 -0.03 -0.04 2.40 2.23 2jf3A1 GLN 64 HG3 -0.08 -0.05 0.05 -0.04 2.39 2.27 2jf3A1 GLN 64 HE21 0.30 0.01 0.03 -0.04 6.97 7.26 2jf3A1 GLN 64 HE22 0.04 0.01 0.02 -0.04 7.69 7.72 2jf3A1 PHE 65 H -0.27 0.47 0.25 -0.55 8.34 8.24 2jf3A1 PHE 65 HA 0.07 0.20 0.46 -0.75 4.62 4.59 2jf3A1 PHE 65 HB2 0.02 -0.06 0.11 -0.04 3.15 3.17 2jf3A1 PHE 65 HB3 0.01 0.02 0.20 -0.04 3.06 3.25 2jf3A1 PHE 65 HD2 -0.01 0.05 -0.05 -0.04 7.28 7.24 2jf3A1 PHE 65 HE2 -0.26 -0.00 -0.02 -0.04 7.38 7.05 2jf3A1 PHE 65 HZ -0.31 -0.00 -0.03 -0.04 7.32 6.94 2jf3A1 ALA 66 H 0.07 0.25 -0.37 -0.55 8.40 7.80 2jf3A1 ALA 66 HA 0.09 0.12 0.69 -0.75 4.34 4.48 2jf3A1 ALA 66 HB3 0.06 0.02 -0.02 -0.04 1.41 1.44 2jf3A1 SER 67 H 0.05 0.72 0.27 -0.55 8.46 8.95 2jf3A1 SER 67 HA 0.06 0.22 1.04 -0.75 4.49 5.05 2jf3A1 SER 67 HB2 0.09 0.03 -0.08 -0.04 3.95 3.95 2jf3A1 SER 67 HB3 0.08 -0.03 0.15 -0.04 3.93 4.09 2jf3A1 ILE 68 H 0.04 0.80 0.34 -0.55 8.25 8.88 2jf3A1 ILE 68 HA 0.02 0.14 1.07 -0.75 4.18 4.66 2jf3A1 ILE 68 HB 0.02 0.02 0.06 -0.04 1.89 1.95 2jf3A1 ILE 68 HG12 -0.00 -0.01 -0.12 -0.04 1.49 1.31 2jf3A1 ILE 68 HG13 0.02 -0.05 -0.41 -0.04 1.21 0.73 2jf3A1 ILE 68 HG23 0.01 -0.00 -0.18 -0.04 0.93 0.72 2jf3A1 ILE 68 HD13 0.01 -0.00 -0.14 -0.04 0.88 0.71 2jf3A1 GLY 69 H 0.04 0.70 0.27 -0.55 8.43 8.90 2jf3A1 GLY 69 HA2 0.03 -0.04 0.18 -0.51 4.01 3.67 2jf3A1 GLY 69 HA3 0.03 0.28 0.49 -0.51 4.01 4.30 2jf3A1 GLU 70 H 0.12 0.15 -0.32 -0.55 8.60 8.01 2jf3A1 GLU 70 HA 0.02 0.02 0.21 -0.75 4.29 3.79 2jf3A1 GLU 70 HB2 0.11 0.01 -0.16 -0.04 2.09 2.01 2jf3A1 GLU 70 HB3 0.27 0.03 -0.14 -0.04 1.99 2.11 2jf3A1 GLU 70 HG2 0.08 0.01 -0.07 -0.04 2.34 2.32 2jf3A1 GLU 70 HG3 -0.06 0.20 -0.04 -0.04 2.34 2.39 2jf3A1 VAL 71 H -0.05 0.08 0.08 -0.55 8.24 7.81 2jf3A1 VAL 71 HA -0.25 -0.01 0.51 -0.75 4.13 3.63 2jf3A1 VAL 71 HB -0.06 -0.01 0.08 -0.04 2.12 2.10 2jf3A1 VAL 71 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 2jf3A1 VAL 71 HG23 0.09 -0.00 0.04 -0.04 0.95 1.04 2jf3A1 ASN 72 H -0.56 0.05 0.17 -0.55 8.53 7.65 2jf3A1 ASN 72 HA -0.70 0.18 0.54 -0.75 4.76 4.03 2jf3A1 ASN 72 HB2 0.04 -0.25 0.19 -0.04 2.88 2.81 2jf3A1 ASN 72 HB3 -0.12 0.30 0.14 -0.04 2.79 3.07 2jf3A1 ASN 72 HD21 -0.79 -0.08 -0.04 -0.04 7.03 6.07 2jf3A1 ASN 72 HD22 -0.41 0.38 -0.04 -0.04 7.74 7.63 2jf3A1 GLN 73 H 0.10 0.07 0.11 -0.55 8.47 8.21 2jf3A1 GLN 73 HA -0.01 0.29 0.62 -0.75 4.36 4.50 2jf3A1 GLN 73 HB2 0.12 -0.05 0.08 -0.04 2.15 2.26 2jf3A1 GLN 73 HB3 0.04 0.02 0.16 -0.04 2.02 2.20 2jf3A1 GLN 73 HG2 0.04 0.06 -0.08 -0.04 2.40 2.39 2jf3A1 GLN 73 HG3 0.10 -0.01 -0.18 -0.04 2.39 2.26 2jf3A1 GLN 73 HE21 -0.04 0.02 -0.04 -0.04 6.97 6.86 2jf3A1 GLN 73 HE22 0.05 0.02 -0.05 -0.04 7.69 7.67 2jf3A1 ASP 74 H -0.10 0.04 -0.27 -0.55 8.40 7.53 2jf3A1 ASP 74 HA 0.00 0.13 0.73 -0.75 4.63 4.73 2jf3A1 ASP 74 HB2 -0.66 -0.01 0.08 -0.04 2.71 2.09 2jf3A1 ASP 74 HB3 -0.19 -0.07 0.09 -0.04 2.70 2.49 2jf3A1 LEU 75 H 0.03 0.17 0.18 -0.55 8.37 8.20 2jf3A1 LEU 75 HA 0.03 0.18 0.36 -0.75 4.35 4.16 2jf3A1 LEU 75 HB2 0.03 -0.06 0.10 -0.04 1.64 1.67 2jf3A1 LEU 75 HB3 0.02 0.05 0.06 -0.04 1.64 1.73 2jf3A1 LEU 75 HG 0.03 0.02 0.08 -0.04 1.64 1.72 2jf3A1 LEU 75 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 2jf3A1 LEU 75 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2jf3A1 LYS 76 H 0.02 -0.07 -0.29 -0.55 8.42 7.53 2jf3A1 LYS 76 HA 0.02 0.16 0.47 -0.75 4.32 4.22 2jf3A1 LYS 76 HB2 0.03 -0.11 0.00 -0.04 1.87 1.75 2jf3A1 LYS 76 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 2jf3A1 LYS 76 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 2jf3A1 LYS 76 HG3 0.04 -0.07 0.01 -0.04 1.46 1.40 2jf3A1 LYS 76 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 2jf3A1 LYS 76 HD3 0.05 0.06 -0.01 -0.04 1.68 1.73 2jf3A1 LYS 76 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.89 2jf3A1 LYS 76 HE3 0.09 0.05 -0.03 -0.04 2.99 3.06 2jf3A1 TYR 77 H 0.10 0.11 -0.29 -0.55 8.29 7.66 2jf3A1 TYR 77 HA -0.04 -0.12 0.46 -0.75 4.56 4.11 2jf3A1 TYR 77 HB2 -0.10 -0.14 0.11 -0.04 3.06 2.89 2jf3A1 TYR 77 HB3 -0.07 0.29 0.08 -0.04 2.98 3.25 2jf3A1 TYR 77 HD2 -0.04 0.02 0.01 -0.04 7.15 7.10 2jf3A1 TYR 77 HE2 -0.02 0.11 0.06 -0.04 6.85 6.96 2jf3A1 ALA 78 H -0.60 -0.11 0.25 -0.55 8.40 7.40 2jf3A1 ALA 78 HA -0.18 0.29 0.89 -0.75 4.34 4.59 2jf3A1 ALA 78 HB3 -0.13 0.03 0.05 -0.04 1.41 1.31 2jf3A1 GLY 79 H -1.61 -0.14 0.16 -0.55 8.43 6.30 2jf3A1 GLY 79 HA2 -0.27 0.03 0.26 -0.51 4.01 3.52 2jf3A1 GLY 79 HA3 -0.19 0.26 0.87 -0.51 4.01 4.44 2jf3A1 GLU 80 H -0.67 -0.20 0.17 -0.55 8.60 7.34 2jf3A1 GLU 80 HA -0.05 0.21 0.46 -0.75 4.29 4.16 2jf3A1 GLU 80 HB2 0.02 -0.17 0.14 -0.04 2.09 2.03 2jf3A1 GLU 80 HB3 0.02 0.12 -0.03 -0.04 1.99 2.05 2jf3A1 GLU 80 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 2jf3A1 GLU 80 HG3 -0.08 0.12 -0.01 -0.04 2.34 2.33 2jf3A1 PRO 81 HA 0.20 0.08 0.51 -0.51 4.44 4.72 2jf3A1 PRO 81 HB2 -0.21 0.05 0.22 -0.04 2.28 2.31 2jf3A1 PRO 81 HB3 0.13 0.03 0.15 -0.04 2.02 2.29 2jf3A1 PRO 81 HG2 -0.06 0.03 0.14 -0.04 2.03 2.10 2jf3A1 PRO 81 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 2jf3A1 PRO 81 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 2jf3A1 PRO 81 HD3 0.00 0.18 0.23 -0.04 3.65 4.03 2jf3A1 THR 82 H 0.18 0.35 0.27 -0.55 8.28 8.53 2jf3A1 THR 82 HA 0.03 0.19 0.67 -0.75 4.39 4.53 2jf3A1 THR 82 HB 0.04 -0.14 -0.01 -0.04 4.32 4.17 2jf3A1 THR 82 HG23 0.12 -0.04 -0.30 -0.04 1.22 0.96 2jf3A1 ARG 83 H 0.03 0.44 0.32 -0.55 8.46 8.69 2jf3A1 ARG 83 HA 0.08 0.42 1.11 -0.75 4.34 5.20 2jf3A1 ARG 83 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 2jf3A1 ARG 83 HB3 0.02 -0.02 0.02 -0.04 1.80 1.79 2jf3A1 ARG 83 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 2jf3A1 ARG 83 HG3 -0.02 0.05 -0.29 -0.04 1.67 1.36 2jf3A1 ARG 83 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 2jf3A1 ARG 83 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.14 2jf3A1 VAL 84 H 0.05 0.66 0.46 -0.55 8.24 8.86 2jf3A1 VAL 84 HA 0.01 0.22 0.98 -0.75 4.13 4.59 2jf3A1 VAL 84 HB 0.03 -0.03 0.09 -0.04 2.12 2.16 2jf3A1 VAL 84 HG13 0.00 -0.00 -0.16 -0.04 0.97 0.77 2jf3A1 VAL 84 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 2jf3A1 GLU 85 H -0.00 0.64 0.38 -0.55 8.60 9.08 2jf3A1 GLU 85 HA 0.01 0.29 1.13 -0.75 4.29 4.97 2jf3A1 GLU 85 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2jf3A1 GLU 85 HB3 0.00 0.01 0.00 -0.04 1.99 1.97 2jf3A1 GLU 85 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 2jf3A1 GLU 85 HG3 0.01 -0.05 -0.30 -0.04 2.34 1.96 2jf3A1 ILE 86 H 0.00 0.81 0.44 -0.55 8.25 8.96 2jf3A1 ILE 86 HA -0.01 0.23 1.09 -0.75 4.18 4.74 2jf3A1 ILE 86 HB -0.00 -0.04 0.18 -0.04 1.89 1.99 2jf3A1 ILE 86 HG12 -0.02 0.01 -0.10 -0.04 1.49 1.35 2jf3A1 ILE 86 HG13 -0.01 -0.05 -0.37 -0.04 1.21 0.73 2jf3A1 ILE 86 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 2jf3A1 ILE 86 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2jf3A1 GLY 87 H -0.02 0.53 0.19 -0.55 8.43 8.59 2jf3A1 GLY 87 HA2 -0.01 0.04 0.45 -0.51 4.01 3.98 2jf3A1 GLY 87 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.72 2jf3A1 ASP 88 H -0.02 0.09 0.18 -0.55 8.40 8.10 2jf3A1 ASP 88 HA -0.01 0.27 0.92 -0.75 4.63 5.06 2jf3A1 ASP 88 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2jf3A1 ASP 88 HB3 -0.01 0.14 0.11 -0.04 2.70 2.90 2jf3A1 ARG 89 H -0.00 0.74 0.18 -0.55 8.46 8.82 2jf3A1 ARG 89 HA -0.00 0.38 0.18 -0.75 4.34 4.14 2jf3A1 ARG 89 HB2 -0.01 -0.04 -0.12 -0.04 1.90 1.68 2jf3A1 ARG 89 HB3 -0.00 0.03 0.20 -0.04 1.80 1.99 2jf3A1 ARG 89 HG2 -0.00 0.09 0.05 -0.04 1.67 1.77 2jf3A1 ARG 89 HG3 -0.00 -0.05 -0.07 -0.04 1.67 1.50 2jf3A1 ARG 89 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 2jf3A1 ARG 89 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.14 2jf3A1 ASN 90 H -0.01 0.05 -0.52 -0.55 8.53 7.50 2jf3A1 ASN 90 HA -0.01 0.17 0.57 -0.75 4.76 4.73 2jf3A1 ASN 90 HB2 -0.00 -0.03 -0.09 -0.04 2.88 2.72 2jf3A1 ASN 90 HB3 -0.01 0.04 -0.18 -0.04 2.79 2.61 2jf3A1 ASN 90 HD21 -0.02 0.34 0.03 -0.04 7.03 7.34 2jf3A1 ASN 90 HD22 -0.01 0.05 -0.40 -0.04 7.74 7.33 2jf3A1 ARG 91 H 0.01 0.66 0.27 -0.55 8.46 8.85 2jf3A1 ARG 91 HA 0.08 0.18 0.98 -0.75 4.34 4.83 2jf3A1 ARG 91 HB2 0.02 0.02 0.24 -0.04 1.90 2.14 2jf3A1 ARG 91 HB3 0.06 -0.05 0.06 -0.04 1.80 1.83 2jf3A1 ARG 91 HG2 0.11 0.00 0.02 -0.04 1.67 1.76 2jf3A1 ARG 91 HG3 0.04 0.08 -0.13 -0.04 1.67 1.62 2jf3A1 ARG 91 HD2 0.03 -0.06 -0.00 -0.04 3.22 3.15 2jf3A1 ARG 91 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2jf3A1 ILE 92 H 0.09 0.53 0.09 -0.55 8.25 8.41 2jf3A1 ILE 92 HA 0.03 0.07 0.77 -0.75 4.18 4.30 2jf3A1 ILE 92 HB 0.06 -0.03 0.14 -0.04 1.89 2.01 2jf3A1 ILE 92 HG12 0.00 0.02 -0.16 -0.04 1.49 1.31 2jf3A1 ILE 92 HG13 0.02 -0.11 -0.39 -0.04 1.21 0.69 2jf3A1 ILE 92 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 2jf3A1 ILE 92 HD13 0.01 -0.00 -0.15 -0.04 0.88 0.69 2jf3A1 ARG 93 H 0.01 0.64 0.23 -0.55 8.46 8.79 2jf3A1 ARG 93 HA -0.07 0.04 0.37 -0.75 4.34 3.93 2jf3A1 ARG 93 HB2 -0.05 0.17 0.06 -0.04 1.90 2.04 2jf3A1 ARG 93 HB3 -0.12 -0.21 0.19 -0.04 1.80 1.61 2jf3A1 ARG 93 HG2 -0.09 0.12 -0.15 -0.04 1.67 1.52 2jf3A1 ARG 93 HG3 -0.16 -0.09 0.02 -0.04 1.67 1.39 2jf3A1 ARG 93 HD2 -0.74 -0.03 -0.04 -0.04 3.22 2.36 2jf3A1 ARG 93 HD3 -0.17 0.03 -0.33 -0.04 3.22 2.72 2jf3A1 GLU 94 H -0.06 0.03 0.14 -0.55 8.60 8.16 2jf3A1 GLU 94 HA 0.13 0.34 0.31 -0.75 4.29 4.31 2jf3A1 GLU 94 HB2 0.05 -0.09 0.09 -0.04 2.09 2.10 2jf3A1 GLU 94 HB3 0.19 0.09 0.04 -0.04 1.99 2.27 2jf3A1 GLU 94 HG2 0.15 0.02 0.04 -0.04 2.34 2.51 2jf3A1 GLU 94 HG3 0.12 -0.06 0.08 -0.04 2.34 2.44 2jf3A1 SER 95 H 0.18 0.37 -0.01 -0.55 8.46 8.45 2jf3A1 SER 95 HA 0.12 0.42 0.25 -0.75 4.49 4.53 2jf3A1 SER 95 HB2 0.05 -0.03 -0.23 -0.04 3.95 3.69 2jf3A1 SER 95 HB3 0.04 0.01 0.18 -0.04 3.93 4.11 2jf3A1 VAL 96 H 0.06 0.21 -0.48 -0.55 8.24 7.48 2jf3A1 VAL 96 HA 0.02 0.11 0.59 -0.75 4.13 4.09 2jf3A1 VAL 96 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 2jf3A1 VAL 96 HG13 -0.02 0.05 -0.18 -0.04 0.97 0.78 2jf3A1 VAL 96 HG23 0.01 -0.03 -0.16 -0.04 0.95 0.73 2jf3A1 THR 97 H -0.02 0.46 0.21 -0.55 8.28 8.38 2jf3A1 THR 97 HA -0.03 0.33 1.08 -0.75 4.39 5.02 2jf3A1 THR 97 HB -0.22 -0.02 -0.04 -0.04 4.32 4.00 2jf3A1 THR 97 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 2jf3A1 ILE 98 H -0.07 0.46 0.25 -0.55 8.25 8.35 2jf3A1 ILE 98 HA -0.23 0.25 1.01 -0.75 4.18 4.45 2jf3A1 ILE 98 HB -0.04 -0.12 0.14 -0.04 1.89 1.83 2jf3A1 ILE 98 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 2jf3A1 ILE 98 HG13 -0.07 -0.07 -0.42 -0.04 1.21 0.61 2jf3A1 ILE 98 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.72 2jf3A1 ILE 98 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 2jf3A1 HIS 99 H -0.16 0.62 0.16 -0.55 8.41 8.48 2jf3A1 HIS 99 HA -0.04 0.14 0.63 -0.75 4.63 4.60 2jf3A1 HIS 99 HB2 -0.08 -0.07 -0.03 -0.04 3.26 3.05 2jf3A1 HIS 99 HB3 -0.05 0.02 -0.06 -0.04 3.20 3.06 2jf3A1 HIS 99 HD2 0.00 -0.05 -0.32 -0.04 6.97 6.56 2jf3A1 HIS 99 HE1 0.13 -0.03 -0.09 -0.04 7.75 7.72 2jf3A1 ARG 100 H -0.01 0.59 0.01 -0.55 8.46 8.49 2jf3A1 ARG 100 HA -0.00 0.14 0.50 -0.75 4.34 4.22 2jf3A1 ARG 100 HB2 -0.02 -0.07 -0.15 -0.04 1.90 1.63 2jf3A1 ARG 100 HB3 -0.01 0.17 -0.13 -0.04 1.80 1.79 2jf3A1 ARG 100 HG2 -0.21 0.10 0.06 -0.04 1.67 1.58 2jf3A1 ARG 100 HG3 -0.34 0.01 -0.10 -0.04 1.67 1.20 2jf3A1 ARG 100 HD2 -0.12 -0.13 -0.01 -0.04 3.22 2.92 2jf3A1 ARG 100 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 2jf3A1 GLY 101 H -0.00 0.30 0.04 -0.55 8.43 8.22 2jf3A1 GLY 101 HA2 0.02 -0.14 0.42 -0.51 4.01 3.80 2jf3A1 GLY 101 HA3 0.01 -0.00 0.12 -0.51 4.01 3.63 2jf3A1 THR 102 H 0.05 0.16 0.13 -0.55 8.28 8.07 2jf3A1 THR 102 HA 0.10 0.28 0.89 -0.75 4.39 4.90 2jf3A1 THR 102 HB 0.06 -0.05 0.07 -0.04 4.32 4.36 2jf3A1 THR 102 HG23 -0.25 0.02 -0.09 -0.04 1.22 0.87 2jf3A1 VAL 103 H 0.12 0.19 0.12 -0.55 8.24 8.12 2jf3A1 VAL 103 HA 0.06 0.15 0.33 -0.75 4.13 3.91 2jf3A1 VAL 103 HB 0.05 -0.05 0.12 -0.04 2.12 2.19 2jf3A1 VAL 103 HG13 0.02 0.04 -0.14 -0.04 0.97 0.86 2jf3A1 VAL 103 HG23 0.04 0.02 0.00 -0.04 0.95 0.97 2jf3A1 GLN 104 H 0.07 0.01 -0.18 -0.55 8.47 7.82 2jf3A1 GLN 104 HA 0.06 0.16 0.37 -0.75 4.36 4.19 2jf3A1 GLN 104 HB2 0.10 -0.09 -0.01 -0.04 2.15 2.11 2jf3A1 GLN 104 HB3 0.08 0.10 0.01 -0.04 2.02 2.16 2jf3A1 GLN 104 HG2 0.05 0.05 -0.01 -0.04 2.40 2.46 2jf3A1 GLN 104 HG3 0.04 0.07 -0.00 -0.04 2.39 2.46 2jf3A1 GLN 104 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 2jf3A1 GLN 104 HE22 0.02 0.08 -0.03 -0.04 7.69 7.73 2jf3A1 GLY 105 H 0.14 0.06 -0.43 -0.55 8.43 7.65 2jf3A1 GLY 105 HA2 0.17 0.25 0.66 -0.51 4.01 4.57 2jf3A1 GLY 105 HA3 0.36 -0.09 0.27 -0.51 4.01 4.04 2jf3A1 GLY 106 H 0.08 0.26 -0.16 -0.55 8.43 8.07 2jf3A1 GLY 106 HA2 0.05 0.07 0.31 -0.51 4.01 3.93 2jf3A1 GLY 106 HA3 0.07 0.23 0.88 -0.51 4.01 4.68 2jf3A1 GLY 107 H 0.07 0.15 0.03 -0.55 8.43 8.13 2jf3A1 GLY 107 HA2 0.05 -0.15 -0.04 -0.51 4.01 3.36 2jf3A1 GLY 107 HA3 0.03 0.18 0.37 -0.51 4.01 4.08 2jf3A1 LEU 108 H 0.03 0.15 -0.12 -0.55 8.37 7.89 2jf3A1 LEU 108 HA 0.01 0.28 0.95 -0.75 4.35 4.83 2jf3A1 LEU 108 HB2 0.01 0.08 -0.24 -0.04 1.64 1.45 2jf3A1 LEU 108 HB3 0.02 0.01 -0.11 -0.04 1.64 1.52 2jf3A1 LEU 108 HG 0.00 -0.01 -0.52 -0.04 1.64 1.07 2jf3A1 LEU 108 HD13 0.01 0.01 -0.20 -0.04 0.93 0.70 2jf3A1 LEU 108 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2jf3A1 THR 109 H 0.00 0.60 0.39 -0.55 8.28 8.72 2jf3A1 THR 109 HA -0.03 0.26 0.93 -0.75 4.39 4.79 2jf3A1 THR 109 HB -0.02 0.04 0.27 -0.04 4.32 4.56 2jf3A1 THR 109 HG23 -0.07 -0.00 -0.09 -0.04 1.22 1.02 2jf3A1 LYS 110 H -0.03 0.79 0.28 -0.55 8.42 8.90 2jf3A1 LYS 110 HA -0.01 0.19 1.05 -0.75 4.32 4.80 2jf3A1 LYS 110 HB2 -0.01 -0.01 -0.12 -0.04 1.87 1.70 2jf3A1 LYS 110 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 2jf3A1 LYS 110 HG2 -0.01 0.02 0.01 -0.04 1.46 1.45 2jf3A1 LYS 110 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 2jf3A1 LYS 110 HD2 -0.01 -0.05 -0.19 -0.04 1.69 1.40 2jf3A1 LYS 110 HD3 -0.01 0.11 -0.30 -0.04 1.68 1.44 2jf3A1 LYS 110 HE2 -0.01 -0.06 -0.14 -0.04 2.99 2.74 2jf3A1 LYS 110 HE3 -0.00 0.01 -0.12 -0.04 2.99 2.84 2jf3A1 VAL 111 H -0.02 0.92 0.48 -0.55 8.24 9.06 2jf3A1 VAL 111 HA -0.04 0.11 1.03 -0.75 4.13 4.48 2jf3A1 VAL 111 HB -0.03 -0.01 0.22 -0.04 2.12 2.27 2jf3A1 VAL 111 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 2jf3A1 VAL 111 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2jf3A1 GLY 112 H -0.04 0.47 0.16 -0.55 8.43 8.47 2jf3A1 GLY 112 HA2 -0.03 0.03 0.43 -0.51 4.01 3.93 2jf3A1 GLY 112 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 2jf3A1 SER 113 H -0.06 0.13 0.18 -0.55 8.46 8.17 2jf3A1 SER 113 HA -0.04 0.23 1.00 -0.75 4.49 4.93 2jf3A1 SER 113 HB2 -0.04 0.01 0.09 -0.04 3.95 3.96 2jf3A1 SER 113 HB3 -0.03 0.16 0.17 -0.04 3.93 4.19 2jf3A1 ASP 114 H -0.03 0.73 0.20 -0.55 8.40 8.75 2jf3A1 ASP 114 HA -0.03 0.24 0.25 -0.75 4.63 4.34 2jf3A1 ASP 114 HB2 -0.09 -0.02 -0.14 -0.04 2.71 2.42 2jf3A1 ASP 114 HB3 -0.06 0.04 0.23 -0.04 2.70 2.87 2jf3A1 ASN 115 H -0.05 0.01 -0.42 -0.55 8.53 7.52 2jf3A1 ASN 115 HA -0.07 0.23 0.64 -0.75 4.76 4.80 2jf3A1 ASN 115 HB2 -0.04 -0.06 -0.17 -0.04 2.88 2.57 2jf3A1 ASN 115 HB3 -0.05 0.10 -0.13 -0.04 2.79 2.67 2jf3A1 ASN 115 HD21 -0.07 0.33 -0.09 -0.04 7.03 7.15 2jf3A1 ASN 115 HD22 -0.05 0.01 -0.34 -0.04 7.74 7.31 2jf3A1 LEU 116 H -0.04 0.65 0.25 -0.55 8.37 8.69 2jf3A1 LEU 116 HA -0.01 0.20 0.95 -0.75 4.35 4.73 2jf3A1 LEU 116 HB2 -0.01 0.05 0.01 -0.04 1.64 1.64 2jf3A1 LEU 116 HB3 -0.02 -0.01 0.19 -0.04 1.64 1.76 2jf3A1 LEU 116 HG -0.02 -0.07 -0.22 -0.04 1.64 1.28 2jf3A1 LEU 116 HD13 -0.02 0.05 -0.02 -0.04 0.93 0.89 2jf3A1 LEU 116 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2jf3A1 LEU 117 H -0.01 0.57 0.09 -0.55 8.37 8.48 2jf3A1 LEU 117 HA -0.02 0.14 0.94 -0.75 4.35 4.65 2jf3A1 LEU 117 HB2 -0.01 -0.10 0.22 -0.04 1.64 1.71 2jf3A1 LEU 117 HB3 -0.02 0.09 0.03 -0.04 1.64 1.69 2jf3A1 LEU 117 HG -0.02 -0.05 -0.26 -0.04 1.64 1.26 2jf3A1 LEU 117 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 2jf3A1 LEU 117 HD23 -0.04 0.01 -0.24 -0.04 0.89 0.59 2jf3A1 MET 118 H -0.02 0.61 0.14 -0.55 8.47 8.64 2jf3A1 MET 118 HA -0.05 -0.01 0.35 -0.75 4.52 4.05 2jf3A1 MET 118 HB2 -0.02 0.15 0.08 -0.04 2.15 2.31 2jf3A1 MET 118 HB3 -0.03 -0.13 0.04 -0.04 2.03 1.87 2jf3A1 MET 118 HG2 -0.04 -0.03 0.01 -0.04 2.63 2.53 2jf3A1 MET 118 HG3 -0.03 0.02 -0.11 -0.04 2.56 2.41 2jf3A1 MET 118 HE3 -0.02 -0.04 0.04 -0.04 2.10 2.04 2jf3A1 ILE 119 H -0.04 0.03 0.12 -0.55 8.25 7.81 2jf3A1 ILE 119 HA -0.01 0.20 0.24 -0.75 4.18 3.85 2jf3A1 ILE 119 HB -0.02 -0.08 0.14 -0.04 1.89 1.89 2jf3A1 ILE 119 HG12 -0.03 -0.01 0.10 -0.04 1.49 1.51 2jf3A1 ILE 119 HG13 -0.07 -0.09 0.16 -0.04 1.21 1.18 2jf3A1 ILE 119 HG23 -0.00 0.03 -0.17 -0.04 0.93 0.75 2jf3A1 ILE 119 HD13 -0.04 0.01 0.05 -0.04 0.88 0.85 2jf3A1 ASN 120 H 0.01 0.49 0.01 -0.55 8.53 8.49 2jf3A1 ASN 120 HA 0.02 0.31 0.14 -0.75 4.76 4.47 2jf3A1 ASN 120 HB2 0.00 -0.07 -0.18 -0.04 2.88 2.59 2jf3A1 ASN 120 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.82 2jf3A1 ASN 120 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2jf3A1 ASN 120 HD22 -0.01 -0.06 0.07 -0.04 7.74 7.70 2jf3A1 ALA 121 H -0.00 0.30 -0.18 -0.55 8.40 7.97 2jf3A1 ALA 121 HA 0.01 0.17 0.67 -0.75 4.34 4.44 2jf3A1 ALA 121 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 2jf3A1 HIS 122 H 0.06 0.53 0.26 -0.55 8.41 8.71 2jf3A1 HIS 122 HA -0.10 0.21 1.02 -0.75 4.63 5.01 2jf3A1 HIS 122 HB2 -0.08 0.04 -0.04 -0.04 3.26 3.15 2jf3A1 HIS 122 HB3 -0.07 -0.07 0.15 -0.04 3.20 3.17 2jf3A1 HIS 122 HD2 -0.09 0.12 -0.16 -0.04 6.97 6.80 2jf3A1 HIS 122 HE1 -0.39 -0.05 -0.13 -0.04 7.75 7.14 2jf3A1 ILE 123 H -0.52 0.84 0.37 -0.55 8.25 8.40 2jf3A1 ILE 123 HA -0.27 0.11 0.94 -0.75 4.18 4.21 2jf3A1 ILE 123 HB -0.21 -0.05 0.23 -0.04 1.89 1.82 2jf3A1 ILE 123 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 2jf3A1 ILE 123 HG13 -0.13 -0.01 -0.44 -0.04 1.21 0.59 2jf3A1 ILE 123 HG23 -0.14 0.02 -0.11 -0.04 0.93 0.66 2jf3A1 ILE 123 HD13 -0.08 -0.02 -0.13 -0.04 0.88 0.62 2jf3A1 ALA 124 H -0.28 0.33 0.02 -0.55 8.40 7.93 2jf3A1 ALA 124 HA -0.18 0.05 0.40 -0.75 4.34 3.86 2jf3A1 ALA 124 HB3 -0.10 0.01 -0.10 -0.04 1.41 1.17 2jf3A1 HIS 125 H -0.04 -0.01 0.10 -0.55 8.41 7.91 2jf3A1 HIS 125 HA -0.10 0.23 0.16 -0.75 4.63 4.17 2jf3A1 HIS 125 HB2 -0.15 -0.14 0.01 -0.04 3.26 2.94 2jf3A1 HIS 125 HB3 -0.12 0.10 0.13 -0.04 3.20 3.26 2jf3A1 HIS 125 HD2 -0.04 -0.06 0.06 -0.04 6.97 6.89 2jf3A1 HIS 125 HE1 -0.22 0.09 -0.04 -0.04 7.75 7.53 2jf3A1 ASP 126 H -0.03 0.13 -0.01 -0.55 8.40 7.94 2jf3A1 ASP 126 HA -0.02 0.36 0.33 -0.75 4.63 4.54 2jf3A1 ASP 126 HB2 -0.35 0.01 -0.13 -0.04 2.71 2.19 2jf3A1 ASP 126 HB3 0.07 0.22 0.22 -0.04 2.70 3.17 2jf3A1 CYS 127 H -0.14 0.20 -0.40 -0.55 8.50 7.62 2jf3A1 CYS 127 HA -0.09 0.10 0.59 -0.75 4.58 4.42 2jf3A1 CYS 127 HB2 -0.13 0.07 -0.01 -0.04 2.97 2.86 2jf3A1 CYS 127 HB3 -0.10 0.03 0.00 -0.04 2.97 2.86 2jf3A1 THR 128 H -0.04 0.75 0.27 -0.55 8.28 8.71 2jf3A1 THR 128 HA -0.03 0.26 0.98 -0.75 4.39 4.85 2jf3A1 THR 128 HB 0.00 -0.08 0.13 -0.04 4.32 4.33 2jf3A1 THR 128 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 2jf3A1 VAL 129 H -0.04 0.78 0.35 -0.55 8.24 8.78 2jf3A1 VAL 129 HA -0.04 0.16 1.01 -0.75 4.13 4.51 2jf3A1 VAL 129 HB -0.05 -0.06 0.23 -0.04 2.12 2.19 2jf3A1 VAL 129 HG13 -0.05 0.02 -0.13 -0.04 0.97 0.77 2jf3A1 VAL 129 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 2jf3A1 GLY 130 H -0.05 0.74 0.23 -0.55 8.43 8.81 2jf3A1 GLY 130 HA2 -0.04 0.09 0.43 -0.51 4.01 3.97 2jf3A1 GLY 130 HA3 -0.06 -0.08 0.37 -0.51 4.01 3.73 2jf3A1 ASN 131 H -0.12 0.09 0.19 -0.55 8.53 8.15 2jf3A1 ASN 131 HA -0.13 0.24 1.00 -0.75 4.76 5.11 2jf3A1 ASN 131 HB2 -0.17 -0.03 0.14 -0.04 2.88 2.78 2jf3A1 ASN 131 HB3 -0.18 0.12 0.08 -0.04 2.79 2.78 2jf3A1 ASN 131 HD21 -0.03 0.06 0.01 -0.04 7.03 7.03 2jf3A1 ASN 131 HD22 -0.04 0.00 0.06 -0.04 7.74 7.72 2jf3A1 ARG 132 H -0.18 0.67 0.17 -0.55 8.46 8.56 2jf3A1 ARG 132 HA -0.18 0.38 0.19 -0.75 4.34 3.97 2jf3A1 ARG 132 HB2 -1.13 -0.03 -0.07 -0.04 1.90 0.64 2jf3A1 ARG 132 HB3 -0.37 0.03 0.23 -0.04 1.80 1.65 2jf3A1 ARG 132 HG2 -0.17 0.14 0.10 -0.04 1.67 1.70 2jf3A1 ARG 132 HG3 -0.33 -0.11 -0.09 -0.04 1.67 1.10 2jf3A1 ARG 132 HD2 -0.19 -0.03 -0.00 -0.04 3.22 2.96 2jf3A1 ARG 132 HD3 -0.01 0.04 0.04 -0.04 3.22 3.25 2jf3A1 CYS 133 H -0.14 0.00 -0.46 -0.55 8.50 7.36 2jf3A1 CYS 133 HA -0.08 0.24 0.54 -0.75 4.58 4.52 2jf3A1 CYS 133 HB2 -0.07 -0.08 -0.18 -0.04 2.97 2.60 2jf3A1 CYS 133 HB3 -0.06 0.15 -0.04 -0.04 2.97 2.99 2jf3A1 ILE 134 H -0.03 0.62 0.29 -0.55 8.25 8.59 2jf3A1 ILE 134 HA -0.03 0.24 0.98 -0.75 4.18 4.61 2jf3A1 ILE 134 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 2jf3A1 ILE 134 HG12 -0.02 -0.01 -0.04 -0.04 1.49 1.38 2jf3A1 ILE 134 HG13 -0.02 0.03 -0.61 -0.04 1.21 0.57 2jf3A1 ILE 134 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.72 2jf3A1 ILE 134 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.78 2jf3A1 LEU 135 H -0.03 0.55 0.26 -0.55 8.37 8.60 2jf3A1 LEU 135 HA -0.01 0.22 1.02 -0.75 4.35 4.83 2jf3A1 LEU 135 HB2 -0.02 -0.06 0.20 -0.04 1.64 1.71 2jf3A1 LEU 135 HB3 -0.02 0.08 0.07 -0.04 1.64 1.74 2jf3A1 LEU 135 HG -0.03 -0.06 -0.17 -0.04 1.64 1.34 2jf3A1 LEU 135 HD13 -0.04 0.01 -0.13 -0.04 0.93 0.73 2jf3A1 LEU 135 HD23 -0.03 0.02 -0.22 -0.04 0.89 0.62 2jf3A1 ALA 136 H -0.01 0.74 0.14 -0.55 8.40 8.73 2jf3A1 ALA 136 HA -0.02 0.00 0.37 -0.75 4.34 3.94 2jf3A1 ALA 136 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.30 2jf3A1 ASN 137 H -0.02 0.04 0.10 -0.55 8.53 8.11 2jf3A1 ASN 137 HA -0.01 0.36 0.28 -0.75 4.76 4.63 2jf3A1 ASN 137 HB2 -0.01 -0.09 0.15 -0.04 2.88 2.88 2jf3A1 ASN 137 HB3 -0.01 0.09 0.01 -0.04 2.79 2.83 2jf3A1 ASN 137 HD21 -0.02 -0.03 0.05 -0.04 7.03 6.98 2jf3A1 ASN 137 HD22 -0.02 0.05 0.02 -0.04 7.74 7.75 2jf3A1 ASN 138 H -0.01 0.53 0.04 -0.55 8.53 8.55 2jf3A1 ASN 138 HA -0.00 0.32 0.30 -0.75 4.76 4.62 2jf3A1 ASN 138 HB2 -0.01 -0.02 0.06 -0.04 2.88 2.87 2jf3A1 ASN 138 HB3 -0.01 -0.00 0.17 -0.04 2.79 2.90 2jf3A1 ASN 138 HD21 -0.01 -0.01 -0.10 -0.04 7.03 6.86 2jf3A1 ASN 138 HD22 -0.01 -0.00 -0.19 -0.04 7.74 7.50 2jf3A1 ALA 139 H -0.00 0.45 -0.47 -0.55 8.40 7.83 2jf3A1 ALA 139 HA 0.00 -0.10 0.52 -0.75 4.34 4.01 2jf3A1 ALA 139 HB3 -0.00 0.02 -0.02 -0.04 1.41 1.36 2jf3A1 THR 140 H 0.00 0.39 0.18 -0.55 8.28 8.31 2jf3A1 THR 140 HA 0.05 0.11 1.01 -0.75 4.39 4.81 2jf3A1 THR 140 HB -0.02 -0.09 0.09 -0.04 4.32 4.26 2jf3A1 THR 140 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.97 2jf3A1 LEU 141 H 0.02 0.69 0.31 -0.55 8.37 8.84 2jf3A1 LEU 141 HA -0.02 0.11 0.96 -0.75 4.35 4.65 2jf3A1 LEU 141 HB2 -0.09 -0.08 0.31 -0.04 1.64 1.74 2jf3A1 LEU 141 HB3 -0.07 0.05 0.06 -0.04 1.64 1.64 2jf3A1 LEU 141 HG -0.04 0.06 -0.05 -0.04 1.64 1.57 2jf3A1 LEU 141 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 2jf3A1 LEU 141 HD23 -0.02 -0.00 -0.10 -0.04 0.89 0.73 2jf3A1 ALA 142 H -0.04 0.62 0.14 -0.55 8.40 8.57 2jf3A1 ALA 142 HA -0.05 0.03 0.56 -0.75 4.34 4.13 2jf3A1 ALA 142 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.32 2jf3A1 GLY 143 H -0.20 0.05 0.12 -0.55 8.43 7.85 2jf3A1 GLY 143 HA2 -0.77 0.14 0.30 -0.51 4.01 3.17 2jf3A1 GLY 143 HA3 -0.75 -0.04 0.31 -0.51 4.01 3.01 2jf3A1 HIS 144 H -0.63 0.49 0.09 -0.55 8.41 7.82 2jf3A1 HIS 144 HA -0.15 0.29 0.21 -0.75 4.63 4.22 2jf3A1 HIS 144 HB2 -0.86 -0.02 0.10 -0.04 3.26 2.44 2jf3A1 HIS 144 HB3 -0.19 0.09 0.18 -0.04 3.20 3.24 2jf3A1 HIS 144 HD2 -0.74 0.02 -0.27 -0.04 6.97 5.93 2jf3A1 HIS 144 HE1 0.12 -0.15 -0.05 -0.04 7.75 7.62 2jf3A1 VAL 145 H -0.14 0.10 -0.21 -0.55 8.24 7.44 2jf3A1 VAL 145 HA 0.01 0.29 0.63 -0.75 4.13 4.30 2jf3A1 VAL 145 HB -0.07 -0.03 -0.02 -0.04 2.12 1.96 2jf3A1 VAL 145 HG13 -0.00 0.01 -0.27 -0.04 0.97 0.66 2jf3A1 VAL 145 HG23 -0.03 0.00 -0.31 -0.04 0.95 0.57 2jf3A1 SER 146 H 0.04 0.46 0.23 -0.55 8.46 8.64 2jf3A1 SER 146 HA 0.00 0.22 1.02 -0.75 4.49 4.98 2jf3A1 SER 146 HB2 0.06 -0.05 0.16 -0.04 3.95 4.07 2jf3A1 SER 146 HB3 0.03 -0.04 -0.00 -0.04 3.93 3.88 2jf3A1 VAL 147 H -0.01 0.83 0.34 -0.55 8.24 8.85 2jf3A1 VAL 147 HA -0.00 0.15 0.98 -0.75 4.13 4.51 2jf3A1 VAL 147 HB -0.03 -0.10 0.19 -0.04 2.12 2.14 2jf3A1 VAL 147 HG13 -0.03 0.01 -0.11 -0.04 0.97 0.80 2jf3A1 VAL 147 HG23 -0.02 0.01 -0.20 -0.04 0.95 0.70 2jf3A1 ASP 148 H -0.01 0.78 0.15 -0.55 8.40 8.77 2jf3A1 ASP 148 HA -0.02 0.03 0.48 -0.75 4.63 4.36 2jf3A1 ASP 148 HB2 -0.05 0.03 -0.31 -0.04 2.71 2.34 2jf3A1 ASP 148 HB3 -0.02 -0.14 0.12 -0.04 2.70 2.62 2jf3A1 ASP 149 H -0.02 0.08 0.20 -0.55 8.40 8.11 2jf3A1 ASP 149 HA -0.14 0.09 0.38 -0.75 4.63 4.20 2jf3A1 ASP 149 HB2 0.10 -0.01 0.12 -0.04 2.71 2.87 2jf3A1 ASP 149 HB3 -0.14 0.14 0.15 -0.04 2.70 2.81 2jf3A1 PHE 150 H -0.38 0.64 0.15 -0.55 8.34 8.20 2jf3A1 PHE 150 HA -0.11 0.29 0.28 -0.75 4.62 4.33 2jf3A1 PHE 150 HB2 -0.83 -0.01 -0.10 -0.04 3.15 2.16 2jf3A1 PHE 150 HB3 -0.26 0.01 0.19 -0.04 3.06 2.95 2jf3A1 PHE 150 HD2 -0.17 -0.02 -0.08 -0.04 7.28 6.97 2jf3A1 PHE 150 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2jf3A1 PHE 150 HZ 0.04 0.00 -0.01 -0.04 7.32 7.32 2jf3A1 ALA 151 H -0.05 0.23 -0.45 -0.55 8.40 7.58 2jf3A1 ALA 151 HA -0.00 0.24 0.61 -0.75 4.34 4.43 2jf3A1 ALA 151 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 2jf3A1 ILE 152 H 0.01 0.73 0.36 -0.55 8.25 8.80 2jf3A1 ILE 152 HA -0.00 0.18 1.10 -0.75 4.18 4.71 2jf3A1 ILE 152 HB 0.02 -0.06 0.21 -0.04 1.89 2.01 2jf3A1 ILE 152 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 2jf3A1 ILE 152 HG13 0.03 0.09 -0.40 -0.04 1.21 0.88 2jf3A1 ILE 152 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2jf3A1 ILE 152 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.84 2jf3A1 ILE 153 H -0.01 0.83 0.37 -0.55 8.25 8.89 2jf3A1 ILE 153 HA 0.01 0.14 1.01 -0.75 4.18 4.59 2jf3A1 ILE 153 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 2jf3A1 ILE 153 HG12 0.01 -0.00 -0.07 -0.04 1.49 1.38 2jf3A1 ILE 153 HG13 -0.00 -0.08 -0.39 -0.04 1.21 0.70 2jf3A1 ILE 153 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2jf3A1 ILE 153 HD13 -0.00 0.00 -0.11 -0.04 0.88 0.72 2jf3A1 GLY 154 H 0.01 0.60 0.06 -0.55 8.43 8.55 2jf3A1 GLY 154 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.74 2jf3A1 GLY 154 HA3 0.00 0.00 0.07 -0.51 4.01 3.57 2jf3A1 GLY 155 H -0.00 0.04 0.12 -0.55 8.43 8.04 2jf3A1 GLY 155 HA2 -0.00 0.21 0.22 -0.51 4.01 3.92 2jf3A1 GLY 155 HA3 -0.01 -0.02 0.32 -0.51 4.01 3.80 2jf3A1 MET 156 H -0.00 0.54 0.11 -0.55 8.47 8.57 2jf3A1 MET 156 HA -0.00 0.18 0.20 -0.75 4.52 4.15 2jf3A1 MET 156 HB2 0.00 0.01 0.08 -0.04 2.15 2.20 2jf3A1 MET 156 HB3 0.00 0.02 0.15 -0.04 2.03 2.16 2jf3A1 MET 156 HG2 -0.00 0.06 -0.01 -0.04 2.63 2.64 2jf3A1 MET 156 HG3 -0.00 -0.09 -0.22 -0.04 2.56 2.21 2jf3A1 MET 156 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2jf3A1 THR 157 H 0.01 0.16 -0.18 -0.55 8.28 7.72 2jf3A1 THR 157 HA 0.03 0.39 0.95 -0.75 4.39 5.00 2jf3A1 THR 157 HB 0.01 0.04 -0.05 -0.04 4.32 4.29 2jf3A1 THR 157 HG23 0.04 -0.01 -0.32 -0.04 1.22 0.89 2jf3A1 ALA 158 H 0.04 0.35 0.16 -0.55 8.40 8.40 2jf3A1 ALA 158 HA -0.01 0.34 0.97 -0.75 4.34 4.89 2jf3A1 ALA 158 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 2jf3A1 VAL 159 H 0.01 0.58 0.28 -0.55 8.24 8.56 2jf3A1 VAL 159 HA 0.09 0.03 0.86 -0.75 4.13 4.36 2jf3A1 VAL 159 HB 0.01 -0.06 0.17 -0.04 2.12 2.21 2jf3A1 VAL 159 HG13 0.05 0.04 -0.16 -0.04 0.97 0.86 2jf3A1 VAL 159 HG23 0.03 0.00 -0.09 -0.04 0.95 0.85 2jf3A1 HIS 160 H 0.25 0.69 0.26 -0.55 8.41 9.07 2jf3A1 HIS 160 HA 0.01 -0.04 0.35 -0.75 4.63 4.20 2jf3A1 HIS 160 HB2 -0.01 0.14 0.24 -0.04 3.26 3.59 2jf3A1 HIS 160 HB3 0.03 -0.02 0.10 -0.04 3.20 3.27 2jf3A1 HIS 160 HD2 -0.02 0.13 -0.10 -0.04 6.97 6.94 2jf3A1 HIS 160 HE1 0.05 -0.02 -0.02 -0.04 7.75 7.72 2jf3A1 GLN 161 H 0.10 0.03 0.14 -0.55 8.47 8.19 2jf3A1 GLN 161 HA -0.05 0.17 0.16 -0.75 4.36 3.89 2jf3A1 GLN 161 HB2 -0.17 0.09 0.04 -0.04 2.15 2.07 2jf3A1 GLN 161 HB3 -0.01 -0.17 0.14 -0.04 2.02 1.94 2jf3A1 GLN 161 HG2 0.19 -0.05 0.12 -0.04 2.40 2.61 2jf3A1 GLN 161 HG3 0.41 0.07 -0.07 -0.04 2.39 2.75 2jf3A1 GLN 161 HE21 0.22 -0.03 -0.00 -0.04 6.97 7.12 2jf3A1 GLN 161 HE22 0.35 0.05 -0.03 -0.04 7.69 8.03 2jf3A1 PHE 162 H -0.18 0.49 0.05 -0.55 8.34 8.15 2jf3A1 PHE 162 HA 0.09 0.24 0.36 -0.75 4.62 4.54 2jf3A1 PHE 162 HB2 0.04 0.19 -0.02 -0.04 3.15 3.32 2jf3A1 PHE 162 HB3 0.02 -0.05 0.11 -0.04 3.06 3.10 2jf3A1 PHE 162 HD2 0.01 0.06 -0.12 -0.04 7.28 7.18 2jf3A1 PHE 162 HE2 -0.18 -0.02 -0.04 -0.04 7.38 7.10 2jf3A1 PHE 162 HZ -0.27 -0.06 -0.05 -0.04 7.32 6.91 2jf3A1 CYS 163 H 0.12 0.31 -0.70 -0.55 8.50 7.69 2jf3A1 CYS 163 HA 0.12 -0.06 0.29 -0.75 4.58 4.19 2jf3A1 CYS 163 HB2 0.09 0.11 -0.15 -0.04 2.97 2.98 2jf3A1 CYS 163 HB3 0.09 -0.02 -0.29 -0.04 2.97 2.71 2jf3A1 ILE 164 H 0.14 0.06 0.15 -0.55 8.25 8.04 2jf3A1 ILE 164 HA 0.09 0.32 1.08 -0.75 4.18 4.91 2jf3A1 ILE 164 HB 0.23 -0.11 0.10 -0.04 1.89 2.07 2jf3A1 ILE 164 HG12 0.08 -0.01 -0.03 -0.04 1.49 1.49 2jf3A1 ILE 164 HG13 0.10 0.08 -0.24 -0.04 1.21 1.11 2jf3A1 ILE 164 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 2jf3A1 ILE 164 HD13 0.03 -0.02 -0.11 -0.04 0.88 0.73 2jf3A1 ILE 165 H 0.05 0.83 0.34 -0.55 8.25 8.93 2jf3A1 ILE 165 HA 0.03 0.08 0.93 -0.75 4.18 4.47 2jf3A1 ILE 165 HB 0.01 -0.05 0.25 -0.04 1.89 2.05 2jf3A1 ILE 165 HG12 0.04 0.07 -0.11 -0.04 1.49 1.44 2jf3A1 ILE 165 HG13 0.02 -0.02 -0.07 -0.04 1.21 1.10 2jf3A1 ILE 165 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2jf3A1 ILE 165 HD13 0.05 0.00 -0.13 -0.04 0.88 0.75 2jf3A1 GLY 166 H -0.11 0.50 0.11 -0.55 8.43 8.39 2jf3A1 GLY 166 HA2 -0.12 0.00 0.27 -0.51 4.01 3.66 2jf3A1 GLY 166 HA3 -0.34 0.04 0.17 -0.51 4.01 3.38 2jf3A1 ALA 167 H -0.23 0.10 0.17 -0.55 8.40 7.88 2jf3A1 ALA 167 HA -0.08 0.28 0.41 -0.75 4.34 4.20 2jf3A1 ALA 167 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2jf3A1 HIS 168 H -0.12 0.60 0.14 -0.55 8.41 8.49 2jf3A1 HIS 168 HA 0.07 0.21 0.18 -0.75 4.63 4.34 2jf3A1 HIS 168 HB2 -0.07 0.08 -0.03 -0.04 3.26 3.21 2jf3A1 HIS 168 HB3 -0.02 -0.03 0.13 -0.04 3.20 3.23 2jf3A1 HIS 168 HD2 -0.02 -0.07 -0.28 -0.04 6.97 6.56 2jf3A1 HIS 168 HE1 -0.54 0.04 -0.05 -0.04 7.75 7.15 2jf3A1 VAL 169 H -0.03 0.23 -0.50 -0.55 8.24 7.39 2jf3A1 VAL 169 HA 0.01 0.13 0.43 -0.75 4.13 3.94 2jf3A1 VAL 169 HB -0.03 0.08 -0.07 -0.04 2.12 2.06 2jf3A1 VAL 169 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2jf3A1 VAL 169 HG23 -0.10 -0.07 -0.23 -0.04 0.95 0.50 2jf3A1 MET 170 H 0.03 0.47 0.19 -0.55 8.47 8.61 2jf3A1 MET 170 HA 0.02 0.26 0.87 -0.75 4.52 4.91 2jf3A1 MET 170 HB2 0.02 0.03 -0.02 -0.04 2.15 2.13 2jf3A1 MET 170 HB3 0.02 -0.09 0.17 -0.04 2.03 2.09 2jf3A1 MET 170 HG2 0.01 0.04 -0.26 -0.04 2.63 2.38 2jf3A1 MET 170 HG3 0.01 0.03 0.04 -0.04 2.56 2.60 2jf3A1 MET 170 HE3 -0.01 -0.02 -0.04 -0.04 2.10 2.00 2jf3A1 VAL 171 H 0.02 0.52 0.21 -0.55 8.24 8.43 2jf3A1 VAL 171 HA 0.04 0.13 0.95 -0.75 4.13 4.50 2jf3A1 VAL 171 HB 0.02 -0.07 0.22 -0.04 2.12 2.25 2jf3A1 VAL 171 HG13 0.04 0.04 -0.12 -0.04 0.97 0.90 2jf3A1 VAL 171 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 2jf3A1 GLY 172 H 0.02 0.81 0.39 -0.55 8.43 9.11 2jf3A1 GLY 172 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 2jf3A1 GLY 172 HA3 -0.02 0.02 0.39 -0.51 4.01 3.90 2jf3A1 GLY 173 H -0.01 0.05 0.15 -0.55 8.43 8.07 2jf3A1 GLY 173 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 2jf3A1 GLY 173 HA3 -0.01 -0.02 0.33 -0.51 4.01 3.80 2jf3A1 CYS 174 H 0.01 0.85 0.12 -0.55 8.50 8.93 2jf3A1 CYS 174 HA 0.02 0.29 0.35 -0.75 4.58 4.47 2jf3A1 CYS 174 HB2 0.00 0.04 -0.15 -0.04 2.97 2.82 2jf3A1 CYS 174 HB3 0.01 -0.02 0.17 -0.04 2.97 3.09 2jf3A1 SER 175 H 0.03 0.09 -0.41 -0.55 8.46 7.62 2jf3A1 SER 175 HA 0.06 0.13 0.47 -0.75 4.49 4.39 2jf3A1 SER 175 HB2 0.04 0.02 -0.14 -0.04 3.95 3.84 2jf3A1 SER 175 HB3 0.07 -0.01 -0.12 -0.04 3.93 3.83 2jf3A1 GLY 176 H 0.10 0.51 0.23 -0.55 8.43 8.73 2jf3A1 GLY 176 HA2 0.14 0.25 0.89 -0.51 4.01 4.78 2jf3A1 GLY 176 HA3 0.17 -0.03 0.40 -0.51 4.01 4.04 2jf3A1 VAL 177 H 0.13 0.54 0.13 -0.55 8.24 8.49 2jf3A1 VAL 177 HA 0.02 0.03 0.82 -0.75 4.13 4.24 2jf3A1 VAL 177 HB 0.08 -0.04 0.20 -0.04 2.12 2.31 2jf3A1 VAL 177 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 2jf3A1 VAL 177 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 2jf3A1 ALA 178 H -0.17 0.15 0.24 -0.55 8.40 8.07 2jf3A1 ALA 178 HA -0.36 0.13 0.76 -0.75 4.34 4.12 2jf3A1 ALA 178 HB3 -0.79 0.01 0.06 -0.04 1.41 0.65 2jf3A1 GLN 179 H -0.02 0.05 0.01 -0.55 8.47 7.96 2jf3A1 GLN 179 HA 0.04 0.19 0.71 -0.75 4.36 4.54 2jf3A1 GLN 179 HB2 0.04 -0.11 -0.21 -0.04 2.15 1.83 2jf3A1 GLN 179 HB3 0.07 0.30 -0.20 -0.04 2.02 2.14 2jf3A1 GLN 179 HG2 0.01 0.18 -0.03 -0.04 2.40 2.52 2jf3A1 GLN 179 HG3 -0.03 -0.19 -0.44 -0.04 2.39 1.69 2jf3A1 GLN 179 HE21 0.04 -0.11 -0.03 -0.04 6.97 6.83 2jf3A1 GLN 179 HE22 0.05 0.11 -0.16 -0.04 7.69 7.64 2jf3A1 ASP 180 H 0.11 0.39 0.11 -0.55 8.40 8.46 2jf3A1 ASP 180 HA 0.17 -0.01 0.57 -0.75 4.63 4.61 2jf3A1 ASP 180 HB2 0.21 0.09 0.00 -0.04 2.71 2.98 2jf3A1 ASP 180 HB3 0.44 0.06 -0.02 -0.04 2.70 3.14 2jf3A1 VAL 181 H 0.18 0.73 0.36 -0.55 8.24 8.96 2jf3A1 VAL 181 HA 0.13 0.15 0.95 -0.75 4.13 4.61 2jf3A1 VAL 181 HB 0.03 -0.09 0.22 -0.04 2.12 2.24 2jf3A1 VAL 181 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 2jf3A1 VAL 181 HG23 0.07 0.03 -0.14 -0.04 0.95 0.88 2jf3A1 PRO 182 HA -1.66 0.07 0.42 -0.51 4.44 2.76 2jf3A1 PRO 182 HB2 0.17 0.06 -0.03 -0.04 2.28 2.43 2jf3A1 PRO 182 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 2jf3A1 PRO 182 HG2 0.33 0.06 0.06 -0.04 2.03 2.45 2jf3A1 PRO 182 HG3 0.34 0.02 0.02 -0.04 2.03 2.36 2jf3A1 PRO 182 HD2 0.19 0.10 0.19 -0.04 3.68 4.11 2jf3A1 PRO 182 HD3 0.22 0.23 0.26 -0.04 3.65 4.32 2jf3A1 PRO 183 HA -0.44 0.02 0.29 -0.51 4.44 3.81 2jf3A1 PRO 183 HB2 -1.54 0.08 -0.04 -0.04 2.28 0.73 2jf3A1 PRO 183 HB3 -0.66 -0.20 0.18 -0.04 2.02 1.31 2jf3A1 PRO 183 HG2 -1.51 0.01 -0.06 -0.04 2.03 0.42 2jf3A1 PRO 183 HG3 -0.71 0.14 -0.17 -0.04 2.03 1.25 2jf3A1 PRO 183 HD2 -0.93 0.09 0.21 -0.04 3.68 3.00 2jf3A1 PRO 183 HD3 -1.06 0.12 0.21 -0.04 3.65 2.88 2jf3A1 TYR 184 H -0.28 0.45 -0.01 -0.55 8.29 7.90 2jf3A1 TYR 184 HA -0.08 0.11 0.21 -0.75 4.56 4.05 2jf3A1 TYR 184 HB2 -0.01 0.18 0.07 -0.04 3.06 3.26 2jf3A1 TYR 184 HB3 -0.13 -0.10 0.09 -0.04 2.98 2.79 2jf3A1 TYR 184 HD2 -0.40 0.07 -0.12 -0.04 7.15 6.66 2jf3A1 TYR 184 HE2 -0.46 0.01 -0.04 -0.04 6.85 6.32 2jf3A1 VAL 185 H 0.03 0.24 -0.34 -0.55 8.24 7.62 2jf3A1 VAL 185 HA 0.07 0.08 0.87 -0.75 4.13 4.40 2jf3A1 VAL 185 HB 0.21 0.10 0.11 -0.04 2.12 2.50 2jf3A1 VAL 185 HG13 0.41 0.03 -0.18 -0.04 0.97 1.19 2jf3A1 VAL 185 HG23 0.11 0.06 -0.19 -0.04 0.95 0.89 2jf3A1 ILE 186 H 0.04 0.50 0.08 -0.55 8.25 8.32 2jf3A1 ILE 186 HA 0.05 0.20 0.88 -0.75 4.18 4.55 2jf3A1 ILE 186 HB 0.09 0.07 -0.07 -0.04 1.89 1.93 2jf3A1 ILE 186 HG12 0.00 -0.12 -0.42 -0.04 1.49 0.92 2jf3A1 ILE 186 HG13 0.00 0.05 -0.15 -0.04 1.21 1.08 2jf3A1 ILE 186 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 2jf3A1 ILE 186 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 2jf3A1 ALA 187 H 0.07 0.60 0.29 -0.55 8.40 8.82 2jf3A1 ALA 187 HA 0.20 0.34 0.93 -0.75 4.34 5.05 2jf3A1 ALA 187 HB3 0.08 -0.02 -0.10 -0.04 1.41 1.33 2jf3A1 GLN 188 H 0.41 0.61 0.27 -0.55 8.47 9.22 2jf3A1 GLN 188 HA 0.05 0.10 0.84 -0.75 4.36 4.59 2jf3A1 GLN 188 HB2 -0.46 0.05 -0.01 -0.04 2.15 1.68 2jf3A1 GLN 188 HB3 -0.17 -0.00 0.07 -0.04 2.02 1.87 2jf3A1 GLN 188 HG2 -0.06 -0.08 -0.54 -0.04 2.40 1.68 2jf3A1 GLN 188 HG3 -0.48 0.03 -0.09 -0.04 2.39 1.80 2jf3A1 GLN 188 HE21 -0.05 -0.07 0.03 -0.04 6.97 6.83 2jf3A1 GLN 188 HE22 -0.06 0.02 -0.06 -0.04 7.69 7.55 2jf3A1 GLY 189 H 0.04 0.17 0.05 -0.55 8.43 8.15 2jf3A1 GLY 189 HA2 0.06 0.06 0.28 -0.51 4.01 3.90 2jf3A1 GLY 189 HA3 0.13 0.18 0.49 -0.51 4.01 4.30 2jf3A1 ASN 190 H 0.07 0.22 0.01 -0.55 8.53 8.28 2jf3A1 ASN 190 HA 0.14 -0.00 0.75 -0.75 4.76 4.90 2jf3A1 ASN 190 HB2 0.09 0.06 -0.12 -0.04 2.88 2.86 2jf3A1 ASN 190 HB3 0.06 0.01 0.09 -0.04 2.79 2.90 2jf3A1 ASN 190 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.99 2jf3A1 ASN 190 HD22 0.04 0.00 0.01 -0.04 7.74 7.75 2jf3A1 HIS 191 H -0.11 0.05 0.13 -0.55 8.41 7.93 2jf3A1 HIS 191 HA 0.02 0.19 0.50 -0.75 4.63 4.59 2jf3A1 HIS 191 HB2 -0.00 0.00 0.08 -0.04 3.26 3.31 2jf3A1 HIS 191 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.25 2jf3A1 HIS 191 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.88 2jf3A1 HIS 191 HE1 -0.06 0.01 0.01 -0.04 7.75 7.68 2jf3A1 ALA 192 H 0.11 0.48 0.27 -0.55 8.40 8.70 2jf3A1 ALA 192 HA 0.13 0.18 0.05 -0.75 4.34 3.95 2jf3A1 ALA 192 HB3 0.08 -0.05 -0.13 -0.04 1.41 1.27 2jf3A1 THR 193 H 0.16 0.63 0.34 -0.55 8.28 8.86 2jf3A1 THR 193 HA -0.05 0.07 0.81 -0.75 4.39 4.46 2jf3A1 THR 193 HB -0.28 0.17 0.09 -0.04 4.32 4.26 2jf3A1 THR 193 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 2jf3A1 PRO 194 HA -0.03 0.24 0.72 -0.51 4.44 4.86 2jf3A1 PRO 194 HB2 -0.31 -0.09 0.04 -0.04 2.28 1.88 2jf3A1 PRO 194 HB3 -0.33 0.03 0.11 -0.04 2.02 1.78 2jf3A1 PRO 194 HG2 -0.56 0.02 0.11 -0.04 2.03 1.57 2jf3A1 PRO 194 HG3 -1.04 0.17 0.10 -0.04 2.03 1.22 2jf3A1 PRO 194 HD2 -0.26 0.22 0.14 -0.04 3.68 3.74 2jf3A1 PRO 194 HD3 -0.17 0.06 -0.27 -0.04 3.65 3.22 2jf3A1 PHE 195 H 0.13 0.58 0.24 -0.55 8.34 8.74 2jf3A1 PHE 195 HA 0.00 0.16 0.75 -0.75 4.62 4.77 2jf3A1 PHE 195 HB2 -0.02 -0.03 0.01 -0.04 3.15 3.07 2jf3A1 PHE 195 HB3 -0.02 -0.05 0.16 -0.04 3.06 3.10 2jf3A1 PHE 195 HD2 -0.01 -0.04 -0.06 -0.04 7.28 7.13 2jf3A1 PHE 195 HE2 0.00 0.07 -0.00 -0.04 7.38 7.41 2jf3A1 PHE 195 HZ 0.00 -0.03 -0.07 -0.04 7.32 7.19 2jf3A1 GLY 196 H 0.08 0.15 -0.01 -0.55 8.43 8.10 2jf3A1 GLY 196 HA2 -0.85 0.04 0.32 -0.51 4.01 3.01 2jf3A1 GLY 196 HA3 -0.21 0.12 0.59 -0.51 4.01 4.00 2jf3A1 VAL 197 H -0.29 0.14 0.22 -0.55 8.24 7.76 2jf3A1 VAL 197 HA -0.09 0.22 0.84 -0.75 4.13 4.35 2jf3A1 VAL 197 HB -0.15 -0.07 0.06 -0.04 2.12 1.92 2jf3A1 VAL 197 HG13 -0.07 0.03 -0.18 -0.04 0.97 0.71 2jf3A1 VAL 197 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.57 2jf3A1 ASN 198 H -0.00 0.99 0.32 -0.55 8.53 9.28 2jf3A1 ASN 198 HA -0.02 0.02 0.61 -0.75 4.76 4.61 2jf3A1 ASN 198 HB2 0.02 0.07 -0.05 -0.04 2.88 2.87 2jf3A1 ASN 198 HB3 0.01 0.07 0.20 -0.04 2.79 3.03 2jf3A1 ASN 198 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.97 2jf3A1 ASN 198 HD22 0.05 0.49 -0.00 -0.04 7.74 8.24 2jf3A1 ILE 199 H -0.06 0.48 0.22 -0.55 8.25 8.35 2jf3A1 ILE 199 HA -0.09 0.07 0.29 -0.75 4.18 3.70 2jf3A1 ILE 199 HB -0.05 0.00 0.14 -0.04 1.89 1.94 2jf3A1 ILE 199 HG12 -0.08 -0.02 -0.01 -0.04 1.49 1.34 2jf3A1 ILE 199 HG13 -0.09 0.08 -0.04 -0.04 1.21 1.13 2jf3A1 ILE 199 HG23 -0.05 0.00 -0.08 -0.04 0.93 0.77 2jf3A1 ILE 199 HD13 -0.06 0.00 0.07 -0.04 0.88 0.85 2jf3A1 GLU 200 H -0.03 0.11 -0.03 -0.55 8.60 8.10 2jf3A1 GLU 200 HA -0.02 0.11 0.49 -0.75 4.29 4.12 2jf3A1 GLU 200 HB2 -0.01 -0.02 0.13 -0.04 2.09 2.15 2jf3A1 GLU 200 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.97 2jf3A1 GLU 200 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2jf3A1 GLU 200 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 2jf3A1 GLY 201 H -0.01 0.10 -0.17 -0.55 8.43 7.79 2jf3A1 GLY 201 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 2jf3A1 GLY 201 HA3 0.02 0.15 0.27 -0.51 4.01 3.95 2jf3A1 LEU 202 H -0.09 0.40 -0.24 -0.55 8.37 7.89 2jf3A1 LEU 202 HA -0.19 0.05 0.43 -0.75 4.35 3.89 2jf3A1 LEU 202 HB2 -0.22 0.10 0.06 -0.04 1.64 1.54 2jf3A1 LEU 202 HB3 -0.46 -0.09 0.01 -0.04 1.64 1.05 2jf3A1 LEU 202 HG -0.26 0.17 0.08 -0.04 1.64 1.59 2jf3A1 LEU 202 HD13 -0.44 -0.02 -0.06 -0.04 0.93 0.36 2jf3A1 LEU 202 HD23 -1.21 -0.02 -0.03 -0.04 0.89 -0.40 2jf3A1 LYS 203 H -0.03 0.37 -0.25 -0.55 8.42 7.95 2jf3A1 LYS 203 HA 0.02 0.09 0.56 -0.75 4.32 4.23 2jf3A1 LYS 203 HB2 -0.02 0.09 0.17 -0.04 1.87 2.07 2jf3A1 LYS 203 HB3 -0.00 0.10 0.16 -0.04 1.79 2.00 2jf3A1 LYS 203 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 2jf3A1 LYS 203 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.45 2jf3A1 LYS 203 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2jf3A1 LYS 203 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.63 2jf3A1 LYS 203 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2jf3A1 LYS 203 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jf3A1 ARG 204 H 0.02 0.41 -0.11 -0.55 8.46 8.22 2jf3A1 ARG 204 HA 0.02 0.06 0.47 -0.75 4.34 4.14 2jf3A1 ARG 204 HB2 0.03 0.10 0.09 -0.04 1.90 2.08 2jf3A1 ARG 204 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 2jf3A1 ARG 204 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 2jf3A1 ARG 204 HG3 0.02 -0.08 -0.10 -0.04 1.67 1.46 2jf3A1 ARG 204 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2jf3A1 ARG 204 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 2jf3A1 ARG 205 H 0.06 0.29 -0.20 -0.55 8.46 8.06 2jf3A1 ARG 205 HA 0.02 0.12 0.59 -0.75 4.34 4.32 2jf3A1 ARG 205 HB2 0.12 0.01 0.09 -0.04 1.90 2.08 2jf3A1 ARG 205 HB3 -0.05 -0.06 0.10 -0.04 1.80 1.75 2jf3A1 ARG 205 HG2 -0.10 -0.03 0.02 -0.04 1.67 1.52 2jf3A1 ARG 205 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.61 2jf3A1 ARG 205 HD2 0.11 0.01 -0.10 -0.04 3.22 3.20 2jf3A1 ARG 205 HD3 -0.41 -0.07 -0.01 -0.04 3.22 2.70 2jf3A1 GLY 206 H 0.07 0.19 -0.46 -0.55 8.43 7.68 2jf3A1 GLY 206 HA2 0.01 0.07 0.18 -0.51 4.01 3.75 2jf3A1 GLY 206 HA3 -0.04 0.09 0.43 -0.51 4.01 3.97 2jf3A1 PHE 207 H 0.27 0.54 0.14 -0.55 8.34 8.74 2jf3A1 PHE 207 HA -0.07 0.02 0.65 -0.75 4.62 4.46 2jf3A1 PHE 207 HB2 -0.13 0.14 0.06 -0.04 3.15 3.18 2jf3A1 PHE 207 HB3 -0.13 -0.09 -0.05 -0.04 3.06 2.75 2jf3A1 PHE 207 HD2 -0.17 -0.01 -0.04 -0.04 7.28 7.01 2jf3A1 PHE 207 HE2 -0.26 -0.00 -0.05 -0.04 7.38 7.02 2jf3A1 PHE 207 HZ -0.27 -0.01 -0.05 -0.04 7.32 6.95 2jf3A1 SER 208 H 0.01 0.07 0.19 -0.55 8.46 8.18 2jf3A1 SER 208 HA 0.01 0.20 0.47 -0.75 4.49 4.42 2jf3A1 SER 208 HB2 0.02 -0.04 0.17 -0.04 3.95 4.05 2jf3A1 SER 208 HB3 -0.00 0.17 0.16 -0.04 3.93 4.22 2jf3A1 ARG 209 H 0.01 0.22 0.18 -0.55 8.46 8.31 2jf3A1 ARG 209 HA -0.01 0.13 0.41 -0.75 4.34 4.11 2jf3A1 ARG 209 HB2 -0.00 0.08 0.16 -0.04 1.90 2.09 2jf3A1 ARG 209 HB3 0.00 -0.02 0.11 -0.04 1.80 1.86 2jf3A1 ARG 209 HG2 -0.01 -0.01 -0.10 -0.04 1.67 1.50 2jf3A1 ARG 209 HG3 -0.02 0.02 0.06 -0.04 1.67 1.70 2jf3A1 ARG 209 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.19 2jf3A1 ARG 209 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 2jf3A1 GLU 210 H 0.02 0.09 -0.15 -0.55 8.60 8.02 2jf3A1 GLU 210 HA -0.03 0.13 0.42 -0.75 4.29 4.05 2jf3A1 GLU 210 HB2 0.10 -0.03 0.05 -0.04 2.09 2.17 2jf3A1 GLU 210 HB3 0.19 0.08 -0.00 -0.04 1.99 2.21 2jf3A1 GLU 210 HG2 0.10 0.09 0.02 -0.04 2.34 2.51 2jf3A1 GLU 210 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 2jf3A1 ALA 211 H 0.02 0.09 -0.25 -0.55 8.40 7.71 2jf3A1 ALA 211 HA -0.05 0.05 0.38 -0.75 4.34 3.97 2jf3A1 ALA 211 HB3 0.12 0.04 0.07 -0.04 1.41 1.59 2jf3A1 ILE 212 H -0.04 0.55 -0.17 -0.55 8.25 8.04 2jf3A1 ILE 212 HA -0.20 0.04 0.39 -0.75 4.18 3.66 2jf3A1 ILE 212 HB -0.06 0.07 0.05 -0.04 1.89 1.90 2jf3A1 ILE 212 HG12 -0.16 -0.05 -0.09 -0.04 1.49 1.15 2jf3A1 ILE 212 HG13 -0.01 0.01 -0.14 -0.04 1.21 1.03 2jf3A1 ILE 212 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.68 2jf3A1 ILE 212 HD13 -0.01 0.03 -0.21 -0.04 0.88 0.64 2jf3A1 THR 213 H -0.10 0.48 -0.21 -0.55 8.28 7.91 2jf3A1 THR 213 HA -0.08 0.03 0.46 -0.75 4.39 4.05 2jf3A1 THR 213 HB -0.12 0.07 0.10 -0.04 4.32 4.33 2jf3A1 THR 213 HG23 -0.06 -0.01 0.00 -0.04 1.22 1.11 2jf3A1 ALA 214 H -0.26 0.46 -0.21 -0.55 8.40 7.85 2jf3A1 ALA 214 HA -0.27 0.06 0.53 -0.75 4.34 3.91 2jf3A1 ALA 214 HB3 -0.71 0.02 0.09 -0.04 1.41 0.77 2jf3A1 ILE 215 H -0.15 0.58 -0.12 -0.55 8.25 8.01 2jf3A1 ILE 215 HA 0.08 0.02 0.47 -0.75 4.18 3.99 2jf3A1 ILE 215 HB -0.23 0.11 0.15 -0.04 1.89 1.88 2jf3A1 ILE 215 HG12 -0.31 0.01 -0.08 -0.04 1.49 1.07 2jf3A1 ILE 215 HG13 -0.17 -0.03 -0.05 -0.04 1.21 0.92 2jf3A1 ILE 215 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2jf3A1 ILE 215 HD13 -0.94 -0.02 -0.14 -0.04 0.88 -0.26 2jf3A1 ARG 216 H -0.07 0.47 -0.24 -0.55 8.46 8.07 2jf3A1 ARG 216 HA 0.04 0.01 0.46 -0.75 4.34 4.10 2jf3A1 ARG 216 HB2 -0.05 0.14 0.15 -0.04 1.90 2.10 2jf3A1 ARG 216 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.73 2jf3A1 ARG 216 HG2 -0.09 -0.09 0.04 -0.04 1.67 1.49 2jf3A1 ARG 216 HG3 -0.08 0.05 0.04 -0.04 1.67 1.63 2jf3A1 ARG 216 HD2 -0.08 -0.05 -0.05 -0.04 3.22 2.99 2jf3A1 ARG 216 HD3 -0.07 0.03 -0.08 -0.04 3.22 3.05 2jf3A1 ASN 217 H -0.05 0.38 -0.28 -0.55 8.53 8.03 2jf3A1 ASN 217 HA -0.00 0.04 0.58 -0.75 4.76 4.62 2jf3A1 ASN 217 HB2 -0.07 0.17 0.19 -0.04 2.88 3.12 2jf3A1 ASN 217 HB3 -0.03 -0.03 0.03 -0.04 2.79 2.71 2jf3A1 ASN 217 HD21 -0.06 -0.06 -0.05 -0.04 7.03 6.82 2jf3A1 ASN 217 HD22 -0.11 -0.05 0.02 -0.04 7.74 7.56 2jf3A1 ALA 218 H -0.07 0.45 -0.18 -0.55 8.40 8.06 2jf3A1 ALA 218 HA -0.16 0.03 0.53 -0.75 4.34 3.98 2jf3A1 ALA 218 HB3 -0.45 0.05 0.14 -0.04 1.41 1.11 2jf3A1 TYR 219 H 0.08 0.51 -0.14 -0.55 8.29 8.20 2jf3A1 TYR 219 HA 0.02 0.04 0.51 -0.75 4.56 4.38 2jf3A1 TYR 219 HB2 0.12 0.06 0.06 -0.04 3.06 3.26 2jf3A1 TYR 219 HB3 0.04 0.14 0.14 -0.04 2.98 3.26 2jf3A1 TYR 219 HD2 0.17 0.07 -0.18 -0.04 7.15 7.17 2jf3A1 TYR 219 HE2 0.03 0.06 -0.04 -0.04 6.85 6.86 2jf3A1 LYS 220 H 0.12 0.52 -0.21 -0.55 8.42 8.30 2jf3A1 LYS 220 HA 0.08 -0.03 0.45 -0.75 4.32 4.08 2jf3A1 LYS 220 HB2 0.03 0.11 0.21 -0.04 1.87 2.18 2jf3A1 LYS 220 HB3 0.03 -0.02 -0.03 -0.04 1.79 1.73 2jf3A1 LYS 220 HG2 0.10 -0.04 0.03 -0.04 1.46 1.50 2jf3A1 LYS 220 HG3 0.14 0.12 0.07 -0.04 1.46 1.75 2jf3A1 LYS 220 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2jf3A1 LYS 220 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2jf3A1 LYS 220 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2jf3A1 LYS 220 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2jf3A1 LEU 221 H -0.06 0.47 -0.26 -0.55 8.37 7.97 2jf3A1 LEU 221 HA -0.06 0.01 0.51 -0.75 4.35 4.06 2jf3A1 LEU 221 HB2 -0.11 0.12 0.18 -0.04 1.64 1.80 2jf3A1 LEU 221 HB3 -0.08 -0.06 -0.00 -0.04 1.64 1.46 2jf3A1 LEU 221 HG -0.04 0.11 0.03 -0.04 1.64 1.71 2jf3A1 LEU 221 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2jf3A1 LEU 221 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2jf3A1 ILE 222 H -0.20 0.40 -0.21 -0.55 8.25 7.70 2jf3A1 ILE 222 HA -0.25 0.02 0.41 -0.75 4.18 3.61 2jf3A1 ILE 222 HB -0.47 0.05 0.21 -0.04 1.89 1.64 2jf3A1 ILE 222 HG12 -0.08 -0.08 -0.01 -0.04 1.49 1.28 2jf3A1 ILE 222 HG13 -0.19 0.08 0.05 -0.04 1.21 1.11 2jf3A1 ILE 222 HG23 -0.90 -0.02 -0.10 -0.04 0.93 -0.13 2jf3A1 ILE 222 HD13 -0.08 -0.03 -0.05 -0.04 0.88 0.68 2jf3A1 TYR 223 H -0.27 0.58 0.08 -0.55 8.29 8.14 2jf3A1 TYR 223 HA -0.15 0.20 0.73 -0.75 4.56 4.58 2jf3A1 TYR 223 HB2 -0.70 0.04 0.09 -0.04 3.06 2.45 2jf3A1 TYR 223 HB3 -0.24 0.01 0.05 -0.04 2.98 2.75 2jf3A1 TYR 223 HD2 -0.72 -0.00 0.05 -0.04 7.15 6.43 2jf3A1 TYR 223 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 2jf3A1 ARG 224 H -0.05 0.24 0.04 -0.55 8.46 8.14 2jf3A1 ARG 224 HA 0.02 0.21 0.81 -0.75 4.34 4.63 2jf3A1 ARG 224 HB2 0.05 0.03 0.15 -0.04 1.90 2.08 2jf3A1 ARG 224 HB3 0.04 -0.02 0.11 -0.04 1.80 1.89 2jf3A1 ARG 224 HG2 0.11 -0.05 -0.12 -0.04 1.67 1.57 2jf3A1 ARG 224 HG3 0.15 -0.04 -0.03 -0.04 1.67 1.71 2jf3A1 ARG 224 HD2 0.05 0.15 -0.25 -0.04 3.22 3.13 2jf3A1 ARG 224 HD3 0.11 -0.04 -0.08 -0.04 3.22 3.18 2jf3A1 SER 225 H -0.04 0.16 -0.07 -0.55 8.46 7.96 2jf3A1 SER 225 HA -0.01 0.06 0.39 -0.75 4.49 4.17 2jf3A1 SER 225 HB2 -0.03 -0.07 0.05 -0.04 3.95 3.86 2jf3A1 SER 225 HB3 -0.04 0.05 0.18 -0.04 3.93 4.08 2jf3A1 GLY 226 H -0.03 0.16 -0.15 -0.55 8.43 7.86 2jf3A1 GLY 226 HA2 -0.02 0.03 0.22 -0.51 4.01 3.73 2jf3A1 GLY 226 HA3 -0.02 0.15 0.71 -0.51 4.01 4.35 2jf3A1 LYS 227 H -0.04 0.07 -0.06 -0.55 8.42 7.83 2jf3A1 LYS 227 HA -0.03 0.14 0.81 -0.75 4.32 4.48 2jf3A1 LYS 227 HB2 -0.06 0.09 -0.02 -0.04 1.87 1.84 2jf3A1 LYS 227 HB3 -0.04 -0.11 0.09 -0.04 1.79 1.68 2jf3A1 LYS 227 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 2jf3A1 LYS 227 HG3 -0.03 0.00 -0.25 -0.04 1.46 1.14 2jf3A1 LYS 227 HD2 -0.04 0.02 -0.08 -0.04 1.69 1.55 2jf3A1 LYS 227 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 2jf3A1 LYS 227 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 2jf3A1 LYS 227 HE3 -0.02 0.04 -0.06 -0.04 2.99 2.90 2jf3A1 THR 228 H -0.05 0.06 0.14 -0.55 8.28 7.88 2jf3A1 THR 228 HA -0.06 0.26 0.70 -0.75 4.39 4.53 2jf3A1 THR 228 HB -0.06 -0.09 0.20 -0.04 4.32 4.33 2jf3A1 THR 228 HG23 -0.04 0.05 0.04 -0.04 1.22 1.23 2jf3A1 LEU 229 H -0.10 0.19 0.18 -0.55 8.37 8.09 2jf3A1 LEU 229 HA -0.19 0.17 0.41 -0.75 4.35 3.99 2jf3A1 LEU 229 HB2 -0.16 0.07 0.15 -0.04 1.64 1.67 2jf3A1 LEU 229 HB3 -0.16 -0.01 0.12 -0.04 1.64 1.55 2jf3A1 LEU 229 HG -0.44 -0.03 -0.07 -0.04 1.64 1.06 2jf3A1 LEU 229 HD13 -0.50 0.01 0.02 -0.04 0.93 0.42 2jf3A1 LEU 229 HD23 -0.23 0.01 0.00 -0.04 0.89 0.63 2jf3A1 ASP 230 H -0.10 0.10 -0.04 -0.55 8.40 7.82 2jf3A1 ASP 230 HA -0.10 0.11 0.43 -0.75 4.63 4.32 2jf3A1 ASP 230 HB2 -0.06 -0.04 0.07 -0.04 2.71 2.63 2jf3A1 ASP 230 HB3 -0.05 0.07 -0.00 -0.04 2.70 2.67 2jf3A1 GLU 231 H -0.07 0.11 -0.48 -0.55 8.60 7.60 2jf3A1 GLU 231 HA -0.04 0.14 0.60 -0.75 4.29 4.24 2jf3A1 GLU 231 HB2 -0.05 0.12 0.05 -0.04 2.09 2.16 2jf3A1 GLU 231 HB3 -0.04 0.04 0.03 -0.04 1.99 1.98 2jf3A1 GLU 231 HG2 -0.03 0.06 -0.00 -0.04 2.34 2.32 2jf3A1 GLU 231 HG3 -0.04 -0.12 -0.05 -0.04 2.34 2.09 2jf3A1 VAL 232 H -0.10 0.27 -0.15 -0.55 8.24 7.72 2jf3A1 VAL 232 HA -0.05 0.11 0.70 -0.75 4.13 4.14 2jf3A1 VAL 232 HB -0.08 -0.09 -0.02 -0.04 2.12 1.88 2jf3A1 VAL 232 HG13 -0.08 0.11 -0.06 -0.04 0.97 0.90 2jf3A1 VAL 232 HG23 -0.16 0.03 -0.06 -0.04 0.95 0.72 2jf3A1 LYS 233 H -0.12 0.40 -0.10 -0.55 8.42 8.05 2jf3A1 LYS 233 HA -0.05 0.01 0.46 -0.75 4.32 3.99 2jf3A1 LYS 233 HB2 -0.09 0.10 0.13 -0.04 1.87 1.96 2jf3A1 LYS 233 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 2jf3A1 LYS 233 HG2 -0.31 -0.04 0.01 -0.04 1.46 1.08 2jf3A1 LYS 233 HG3 -0.45 0.06 0.02 -0.04 1.46 1.06 2jf3A1 LYS 233 HD2 -0.17 -0.08 -0.19 -0.04 1.69 1.21 2jf3A1 LYS 233 HD3 -0.10 0.01 -0.03 -0.04 1.68 1.53 2jf3A1 LYS 233 HE2 -0.42 -0.04 -0.07 -0.04 2.99 2.42 2jf3A1 LYS 233 HE3 -0.15 -0.02 -0.07 -0.04 2.99 2.71 2jf3A1 PRO 234 HA 0.03 0.08 0.52 -0.51 4.44 4.56 2jf3A1 PRO 234 HB2 0.01 0.03 -0.03 -0.04 2.28 2.24 2jf3A1 PRO 234 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2jf3A1 PRO 234 HG2 -0.01 0.10 -0.03 -0.04 2.03 2.05 2jf3A1 PRO 234 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 2jf3A1 PRO 234 HD2 -0.04 0.07 -0.53 -0.04 3.68 3.14 2jf3A1 PRO 234 HD3 -0.03 0.21 0.05 -0.04 3.65 3.84 2jf3A1 GLU 235 H -0.00 0.24 -0.43 -0.55 8.60 7.87 2jf3A1 GLU 235 HA 0.01 0.08 0.53 -0.75 4.29 4.16 2jf3A1 GLU 235 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 2jf3A1 GLU 235 HB3 -0.01 0.09 0.05 -0.04 1.99 2.07 2jf3A1 GLU 235 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 2jf3A1 GLU 235 HG3 0.00 -0.02 0.05 -0.04 2.34 2.33 2jf3A1 ILE 236 H 0.03 0.55 -0.12 -0.55 8.25 8.16 2jf3A1 ILE 236 HA 0.03 0.04 0.61 -0.75 4.18 4.11 2jf3A1 ILE 236 HB 0.14 0.17 0.19 -0.04 1.89 2.35 2jf3A1 ILE 236 HG12 -0.10 -0.08 0.08 -0.04 1.49 1.35 2jf3A1 ILE 236 HG13 -0.02 0.02 0.05 -0.04 1.21 1.21 2jf3A1 ILE 236 HG23 0.16 -0.03 -0.09 -0.04 0.93 0.92 2jf3A1 ILE 236 HD13 0.04 0.00 -0.07 -0.04 0.88 0.81 2jf3A1 ALA 237 H 0.08 0.40 -0.18 -0.55 8.40 8.15 2jf3A1 ALA 237 HA 0.11 0.01 0.36 -0.75 4.34 4.06 2jf3A1 ALA 237 HB3 0.07 0.05 0.10 -0.04 1.41 1.59 2jf3A1 GLU 238 H 0.05 0.32 -0.41 -0.55 8.60 8.02 2jf3A1 GLU 238 HA 0.04 0.13 0.78 -0.75 4.29 4.49 2jf3A1 GLU 238 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 2jf3A1 GLU 238 HB3 0.03 0.03 0.05 -0.04 1.99 2.05 2jf3A1 GLU 238 HG2 0.03 0.13 0.15 -0.04 2.34 2.61 2jf3A1 GLU 238 HG3 0.03 0.04 -0.15 -0.04 2.34 2.22 2jf3A1 LEU 239 H 0.07 0.28 -0.31 -0.55 8.37 7.86 2jf3A1 LEU 239 HA 0.12 0.07 0.71 -0.75 4.35 4.49 2jf3A1 LEU 239 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 2jf3A1 LEU 239 HB3 0.08 0.12 0.21 -0.04 1.64 2.00 2jf3A1 LEU 239 HG 0.16 -0.08 -0.06 -0.04 1.64 1.63 2jf3A1 LEU 239 HD13 0.13 -0.01 0.07 -0.04 0.93 1.07 2jf3A1 LEU 239 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2jf3A1 ALA 240 H 0.10 0.46 -0.23 -0.55 8.40 8.19 2jf3A1 ALA 240 HA 0.17 0.17 0.47 -0.75 4.34 4.39 2jf3A1 ALA 240 HB3 0.12 0.03 -0.11 -0.04 1.41 1.42 2jf3A1 GLU 241 H 0.05 0.12 -0.73 -0.55 8.60 7.50 2jf3A1 GLU 241 HA 0.02 0.06 0.36 -0.75 4.29 3.97 2jf3A1 GLU 241 HB2 0.01 0.24 0.07 -0.04 2.09 2.36 2jf3A1 GLU 241 HB3 -0.01 -0.03 -0.05 -0.04 1.99 1.86 2jf3A1 GLU 241 HG2 0.03 0.12 0.10 -0.04 2.34 2.56 2jf3A1 GLU 241 HG3 0.02 -0.02 0.09 -0.04 2.34 2.39 2jf3A1 THR 242 H -0.06 0.20 -0.28 -0.55 8.28 7.59 2jf3A1 THR 242 HA -0.20 0.12 0.64 -0.75 4.39 4.20 2jf3A1 THR 242 HB -0.74 0.05 0.07 -0.04 4.32 3.66 2jf3A1 THR 242 HG23 -0.61 -0.02 -0.02 -0.04 1.22 0.52 2jf3A1 TYR 243 H 0.03 0.32 -0.13 -0.55 8.29 7.96 2jf3A1 TYR 243 HA 0.03 0.21 0.88 -0.75 4.56 4.93 2jf3A1 TYR 243 HB2 0.05 0.02 0.14 -0.04 3.06 3.23 2jf3A1 TYR 243 HB3 0.04 -0.12 0.03 -0.04 2.98 2.89 2jf3A1 TYR 243 HD2 0.02 0.11 -0.02 -0.04 7.15 7.22 2jf3A1 TYR 243 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2jf3A1 PRO 244 HA 0.09 0.19 0.37 -0.51 4.44 4.58 2jf3A1 PRO 244 HB2 0.06 -0.02 -0.02 -0.04 2.28 2.27 2jf3A1 PRO 244 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 2jf3A1 PRO 244 HG2 0.03 0.02 0.07 -0.04 2.03 2.10 2jf3A1 PRO 244 HG3 0.02 0.15 0.02 -0.04 2.03 2.18 2jf3A1 PRO 244 HD2 0.09 -0.02 0.21 -0.04 3.68 3.92 2jf3A1 PRO 244 HD3 0.02 0.50 0.22 -0.04 3.65 4.36 2jf3A1 GLU 245 H 0.16 0.10 -0.41 -0.55 8.60 7.90 2jf3A1 GLU 245 HA 0.20 0.13 0.52 -0.75 4.29 4.38 2jf3A1 GLU 245 HB2 0.12 0.00 -0.00 -0.04 2.09 2.16 2jf3A1 GLU 245 HB3 0.11 0.04 0.02 -0.04 1.99 2.12 2jf3A1 GLU 245 HG2 0.35 0.00 -0.00 -0.04 2.34 2.65 2jf3A1 GLU 245 HG3 0.17 0.06 -0.02 -0.04 2.34 2.50 2jf3A1 VAL 246 H 0.20 0.51 -0.19 -0.55 8.24 8.21 2jf3A1 VAL 246 HA 0.46 0.11 0.57 -0.75 4.13 4.52 2jf3A1 VAL 246 HB 0.20 0.11 -0.02 -0.04 2.12 2.36 2jf3A1 VAL 246 HG13 0.17 -0.01 0.04 -0.04 0.97 1.13 2jf3A1 VAL 246 HG23 0.15 -0.00 -0.13 -0.04 0.95 0.93 2jf3A1 LYS 247 H 0.16 0.30 -0.37 -0.55 8.42 7.97 2jf3A1 LYS 247 HA 0.13 0.05 0.46 -0.75 4.32 4.21 2jf3A1 LYS 247 HB2 0.10 0.21 0.09 -0.04 1.87 2.22 2jf3A1 LYS 247 HB3 0.08 -0.04 0.04 -0.04 1.79 1.83 2jf3A1 LYS 247 HG2 0.09 -0.01 0.00 -0.04 1.46 1.49 2jf3A1 LYS 247 HG3 0.10 0.01 0.06 -0.04 1.46 1.59 2jf3A1 LYS 247 HD2 0.07 0.06 0.10 -0.04 1.69 1.89 2jf3A1 LYS 247 HD3 0.06 -0.05 0.01 -0.04 1.68 1.67 2jf3A1 LYS 247 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 2jf3A1 LYS 247 HE3 0.06 0.14 -0.03 -0.04 2.99 3.11 2jf3A1 ALA 248 H 0.13 0.27 -0.45 -0.55 8.40 7.81 2jf3A1 ALA 248 HA -0.01 0.05 0.42 -0.75 4.34 4.03 2jf3A1 ALA 248 HB3 -0.11 0.03 0.07 -0.04 1.41 1.36 2jf3A1 PHE 249 H 0.15 0.34 -0.39 -0.55 8.34 7.88 2jf3A1 PHE 249 HA -0.31 0.07 0.56 -0.75 4.62 4.18 2jf3A1 PHE 249 HB2 -0.01 0.23 0.17 -0.04 3.15 3.50 2jf3A1 PHE 249 HB3 -0.26 -0.01 -0.01 -0.04 3.06 2.73 2jf3A1 PHE 249 HD2 0.01 -0.00 0.08 -0.04 7.28 7.32 2jf3A1 PHE 249 HE2 0.13 -0.02 -0.03 -0.04 7.38 7.42 2jf3A1 PHE 249 HZ 0.25 0.03 -0.05 -0.04 7.32 7.51 2jf3A1 THR 250 H 0.12 0.26 -0.05 -0.55 8.28 8.05 2jf3A1 THR 250 HA 0.26 0.05 0.38 -0.75 4.39 4.33 2jf3A1 THR 250 HB 0.15 0.02 0.01 -0.04 4.32 4.46 2jf3A1 THR 250 HG23 0.24 0.00 -0.01 -0.04 1.22 1.41 2jf3A1 ASP 251 H 0.04 0.53 -0.14 -0.55 8.40 8.28 2jf3A1 ASP 251 HA 0.04 0.07 0.54 -0.75 4.63 4.53 2jf3A1 ASP 251 HB2 0.03 0.05 0.10 -0.04 2.71 2.84 2jf3A1 ASP 251 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.63 2jf3A1 PHE 252 H 0.02 0.34 -0.32 -0.55 8.34 7.82 2jf3A1 PHE 252 HA -0.06 0.01 0.46 -0.75 4.62 4.28 2jf3A1 PHE 252 HB2 -0.19 -0.05 0.17 -0.04 3.15 3.05 2jf3A1 PHE 252 HB3 -0.36 0.18 0.31 -0.04 3.06 3.15 2jf3A1 PHE 252 HD2 -0.27 0.04 -0.04 -0.04 7.28 6.98 2jf3A1 PHE 252 HE2 0.16 0.02 -0.14 -0.04 7.38 7.37 2jf3A1 PHE 252 HZ 0.11 -0.02 -0.40 -0.04 7.32 6.96 2jf3A1 PHE 253 H -0.15 0.43 -0.15 -0.55 8.34 7.92 2jf3A1 PHE 253 HA -0.31 -0.02 0.38 -0.75 4.62 3.92 2jf3A1 PHE 253 HB2 0.04 0.12 0.10 -0.04 3.15 3.37 2jf3A1 PHE 253 HB3 -0.02 -0.03 0.02 -0.04 3.06 2.99 2jf3A1 PHE 253 HD2 0.09 -0.03 -0.04 -0.04 7.28 7.26 2jf3A1 PHE 253 HE2 0.22 -0.03 -0.07 -0.04 7.38 7.46 2jf3A1 PHE 253 HZ 0.10 -0.00 -0.05 -0.04 7.32 7.33 2jf3A1 ALA 254 H 0.06 0.28 -0.34 -0.55 8.40 7.85 2jf3A1 ALA 254 HA 0.02 0.05 0.48 -0.75 4.34 4.14 2jf3A1 ALA 254 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 2jf3A1 ARG 255 H -0.10 0.22 -0.34 -0.55 8.46 7.69 2jf3A1 ARG 255 HA -0.03 0.12 0.65 -0.75 4.34 4.32 2jf3A1 ARG 255 HB2 -0.07 0.04 0.09 -0.04 1.90 1.91 2jf3A1 ARG 255 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.74 2jf3A1 ARG 255 HG2 0.00 -0.00 -0.08 -0.04 1.67 1.54 2jf3A1 ARG 255 HG3 -0.00 0.19 0.03 -0.04 1.67 1.85 2jf3A1 ARG 255 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2jf3A1 ARG 255 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.12 2jf3A1 SER 256 H -0.31 0.32 -0.08 -0.55 8.46 7.84 2jf3A1 SER 256 HA -0.17 -0.06 0.47 -0.75 4.49 3.98 2jf3A1 SER 256 HB2 -0.98 0.04 0.04 -0.04 3.95 3.01 2jf3A1 SER 256 HB3 -0.25 0.12 0.12 -0.04 3.93 3.88 2jf3A1 THR 257 H -0.02 -0.05 0.29 -0.55 8.28 7.95 2jf3A1 THR 257 HA -0.04 0.22 0.89 -0.75 4.39 4.71 2jf3A1 THR 257 HB -0.06 -0.04 0.11 -0.04 4.32 4.28 2jf3A1 THR 257 HG23 -0.03 0.05 -0.16 -0.04 1.22 1.04 2jf3A1 ARG 258 H 0.01 -0.08 0.23 -0.55 8.46 8.07 2jf3A1 ARG 258 HA -0.00 0.24 0.86 -0.75 4.34 4.68 2jf3A1 ARG 258 HB2 0.06 -0.13 0.12 -0.04 1.90 1.91 2jf3A1 ARG 258 HB3 0.04 0.09 0.20 -0.04 1.80 2.09 2jf3A1 ARG 258 HG2 0.03 -0.04 -0.20 -0.04 1.67 1.42 2jf3A1 ARG 258 HG3 0.11 0.05 -0.20 -0.04 1.67 1.60 2jf3A1 ARG 258 HD2 0.03 -0.03 0.05 -0.04 3.22 3.23 2jf3A1 ARG 258 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 2jf3A1 GLY 259 H 0.01 -0.04 -0.10 -0.55 8.43 7.75 2jf3A1 GLY 259 HA2 0.03 0.00 0.30 -0.51 4.01 3.83 2jf3A1 GLY 259 HA3 0.03 0.20 0.60 -0.51 4.01 4.33 2jf3A1 LEU 260 H 0.08 0.07 0.13 -0.55 8.37 8.11 2jf3A1 LEU 260 HA 0.23 0.32 0.61 -0.75 4.35 4.74 2jf3A1 LEU 260 HB2 0.15 0.01 -0.04 -0.04 1.64 1.73 2jf3A1 LEU 260 HB3 0.28 0.08 0.10 -0.04 1.64 2.05 2jf3A1 LEU 260 HG 0.10 -0.11 0.05 -0.04 1.64 1.65 2jf3A1 LEU 260 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.85 2jf3A1 LEU 260 HD23 0.48 -0.00 -0.10 -0.04 0.89 1.22 2jf3A1 ILE 261 H 0.19 0.31 0.21 -0.55 8.25 8.41 2jf3A1 ILE 261 HA 0.08 0.04 0.69 -0.75 4.18 4.24 2jf3A1 ILE 261 HB 0.03 0.15 0.03 -0.04 1.89 2.06 2jf3A1 ILE 261 HG12 0.12 0.08 0.09 -0.04 1.49 1.74 2jf3A1 ILE 261 HG13 0.10 -0.04 0.12 -0.04 1.21 1.35 2jf3A1 ILE 261 HG23 0.07 -0.00 -0.11 -0.04 0.93 0.84 2jf3A1 ILE 261 HD13 0.04 -0.04 -0.30 -0.04 0.88 0.55 2jf3A1 ARG 262 H 0.04 0.12 0.10 -0.55 8.46 8.17 2jf3A1 ARG 262 HA -0.02 0.23 0.73 -0.75 4.34 4.52 2jf3A1 ARG 262 HB2 0.06 0.00 0.03 -0.04 1.90 1.96 2jf3A1 ARG 262 HB3 0.05 0.02 0.07 -0.04 1.80 1.90 2jf3A1 ARG 262 HG2 0.40 0.10 -0.12 -0.04 1.67 2.00 2jf3A1 ARG 262 HG3 0.15 0.03 -0.39 -0.04 1.67 1.43 2jf3A1 ARG 262 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2jf3A1 ARG 262 HD3 0.10 0.05 0.01 -0.04 3.22 3.35