============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 4 0.900 -9.794 20.943 19.603 -99.200 -91.000 TYR 8 0.840 1.256 17.627 29.511 -99.200 -91.000 PHE 23 1.000 8.649 17.736 37.710 -99.200 -91.000 HIS 28 0.900 2.147 26.275 27.009 -99.200 -91.000 PHE 34 1.000 -3.375 22.216 31.066 -99.200 -91.000 TYR 37 0.840 6.238 20.045 39.890 -99.200 -91.000 TRP 50 1.040 -7.849 32.999 33.616 -99.200 -91.000 TRP6 50 1.020 -7.200 34.032 31.590 -99.200 -91.000 TRP 60 1.040 -5.593 21.510 39.490 -99.200 -91.000 TRP6 60 1.020 -4.519 22.260 37.517 -99.200 -91.000 HIS 80 0.900 23.893 7.188 30.549 -99.200 -91.000 HIS 89 0.900 26.412 19.318 32.230 -99.200 -91.000 HIS 100 0.900 -4.192 16.745 12.947 -99.200 -91.000 HIS 110 0.900 9.679 17.145 18.759 -99.200 -91.000 PHE 111 1.000 13.027 12.818 24.924 -99.200 -91.000 TYR 112 0.840 14.097 20.628 22.044 -99.200 -91.000 TYR 113 0.840 23.373 17.720 27.379 -99.200 -91.000 PHE 118 1.000 19.042 14.265 23.256 -99.200 -91.000 PHE 146 1.000 20.233 5.780 31.526 -99.200 -91.000 TRP 147 1.040 15.907 6.658 27.991 -99.200 -91.000 TRP6 147 1.020 15.116 8.066 26.268 -99.200 -91.000 HIS 157 0.900 7.253 3.737 29.174 -99.200 -91.000 TYR 158 0.840 9.242 5.001 25.160 -99.200 -91.000 TYR 172 0.840 -6.460 18.281 30.982 -99.200 -91.000 PHE 208 1.000 -12.214 34.667 12.611 -99.200 -91.000 TYR 209 0.840 -8.708 31.316 20.406 -99.200 -91.000 TRP 217 1.040 -18.416 36.362 -1.596 -99.200 -91.000 TRP6 217 1.020 -20.286 37.640 -0.898 -99.200 -91.000 HIS 226 0.900 -10.347 27.703 -2.981 -99.200 -91.000 TRP 231 1.040 -11.359 32.164 0.300 -99.200 -91.000 TRP6 231 1.020 -11.341 31.247 -1.873 -99.200 -91.000 TYR 242 0.840 -6.048 33.842 14.993 -99.200 -91.000 TRP 245 1.040 -9.892 39.959 3.252 -99.200 -91.000 TRP6 245 1.020 -9.503 39.536 0.953 -99.200 -91.000 PHE 258 1.000 -23.351 36.437 -6.767 -99.200 -91.000 TYR 261 0.840 -22.514 27.551 4.392 -99.200 -91.000 HIS 264 0.900 -15.265 30.639 14.673 -99.200 -91.000 HIS 268 0.900 -22.071 24.539 8.870 -99.200 -91.000 HIS 271 0.900 -23.214 35.835 7.906 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je6A1 MET 0 HA -0.06 -0.05 0.20 -0.75 4.52 3.85 1je6A1 MET 0 HB2 -0.11 -0.05 0.07 -0.04 2.15 2.02 1je6A1 MET 0 HB3 -0.08 0.00 -0.00 -0.04 2.03 1.90 1je6A1 MET 0 HG2 -0.08 0.02 0.02 -0.04 2.63 2.55 1je6A1 MET 0 HG3 -0.07 -0.01 0.01 -0.04 2.56 2.45 1je6A1 MET 0 HE3 -0.11 0.00 -0.06 -0.04 2.10 1.89 1je6A1 GLU 1 H -0.12 0.38 0.11 -0.55 8.60 8.43 1je6A1 GLU 1 HA -0.06 0.06 0.60 -0.75 4.29 4.14 1je6A1 GLU 1 HB2 -0.09 0.01 -0.14 -0.04 2.09 1.83 1je6A1 GLU 1 HB3 -0.14 -0.07 0.07 -0.04 1.99 1.81 1je6A1 GLU 1 HG2 -0.10 0.11 -0.06 -0.04 2.34 2.25 1je6A1 GLU 1 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.29 1je6A1 PRO 2 HA -0.34 0.22 0.78 -0.51 4.44 4.60 1je6A1 PRO 2 HB2 -0.49 0.06 -0.17 -0.04 2.28 1.64 1je6A1 PRO 2 HB3 -0.69 -0.11 -0.03 -0.04 2.02 1.15 1je6A1 PRO 2 HG2 -0.29 0.02 -0.17 -0.04 2.03 1.54 1je6A1 PRO 2 HG3 -0.87 -0.04 -0.11 -0.04 2.03 0.98 1je6A1 PRO 2 HD2 -0.11 0.06 0.11 -0.04 3.68 3.70 1je6A1 PRO 2 HD3 -0.05 0.14 0.06 -0.04 3.65 3.76 1je6A1 HIS 3 H -0.19 0.54 0.37 -0.55 8.41 8.59 1je6A1 HIS 3 HA -0.07 0.13 0.80 -0.75 4.63 4.73 1je6A1 HIS 3 HB2 -0.07 -0.06 0.15 -0.04 3.26 3.24 1je6A1 HIS 3 HB3 -0.05 -0.02 0.06 -0.04 3.20 3.15 1je6A1 HIS 3 HD2 -0.05 -0.04 -0.01 -0.04 6.97 6.82 1je6A1 HIS 3 HE1 -0.06 0.04 -0.02 -0.04 7.75 7.66 1je6A1 SER 4 H 0.06 0.13 0.30 -0.55 8.46 8.40 1je6A1 SER 4 HA 0.01 0.31 0.78 -0.75 4.49 4.84 1je6A1 SER 4 HB2 0.00 0.09 0.13 -0.04 3.95 4.12 1je6A1 SER 4 HB3 -0.03 0.06 -0.24 -0.04 3.93 3.68 1je6A1 LEU 5 H 0.02 0.34 0.26 -0.55 8.37 8.45 1je6A1 LEU 5 HA -0.02 0.28 0.99 -0.75 4.35 4.85 1je6A1 LEU 5 HB2 0.02 0.01 -0.02 -0.04 1.64 1.60 1je6A1 LEU 5 HB3 0.06 -0.08 0.16 -0.04 1.64 1.74 1je6A1 LEU 5 HG 0.02 -0.01 -0.19 -0.04 1.64 1.41 1je6A1 LEU 5 HD13 -0.01 0.04 -0.05 -0.04 0.93 0.87 1je6A1 LEU 5 HD23 0.21 -0.01 -0.07 -0.04 0.89 0.99 1je6A1 ARG 6 H -0.02 0.67 0.33 -0.55 8.46 8.89 1je6A1 ARG 6 HA 0.04 0.37 1.21 -0.75 4.34 5.20 1je6A1 ARG 6 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 1je6A1 ARG 6 HB3 -0.01 -0.05 0.06 -0.04 1.80 1.76 1je6A1 ARG 6 HG2 0.03 0.08 -0.09 -0.04 1.67 1.64 1je6A1 ARG 6 HG3 -0.00 -0.03 -0.09 -0.04 1.67 1.51 1je6A1 ARG 6 HD2 -0.16 -0.01 -0.19 -0.04 3.22 2.81 1je6A1 ARG 6 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.96 1je6A1 TYR 7 H 0.18 0.51 0.42 -0.55 8.29 8.86 1je6A1 TYR 7 HA 0.16 0.43 1.20 -0.75 4.56 5.59 1je6A1 TYR 7 HB2 0.07 -0.05 0.17 -0.04 3.06 3.21 1je6A1 TYR 7 HB3 0.08 0.00 0.01 -0.04 2.98 3.03 1je6A1 TYR 7 HD2 0.10 0.04 -0.10 -0.04 7.15 7.16 1je6A1 TYR 7 HE2 0.16 -0.03 -0.11 -0.04 6.85 6.83 1je6A1 ASN 8 H 0.21 0.49 0.37 -0.55 8.53 9.06 1je6A1 ASN 8 HA 0.10 0.20 1.00 -0.75 4.76 5.30 1je6A1 ASN 8 HB2 0.14 -0.09 0.22 -0.04 2.88 3.10 1je6A1 ASN 8 HB3 0.07 0.03 0.01 -0.04 2.79 2.86 1je6A1 ASN 8 HD21 -0.14 0.01 -0.19 -0.04 7.03 6.68 1je6A1 ASN 8 HD22 0.21 0.02 -0.14 -0.04 7.74 7.78 1je6A1 LEU 9 H 0.10 0.59 0.33 -0.55 8.37 8.84 1je6A1 LEU 9 HA 0.15 0.35 1.21 -0.75 4.35 5.31 1je6A1 LEU 9 HB2 0.05 0.07 0.20 -0.04 1.64 1.92 1je6A1 LEU 9 HB3 0.05 0.02 -0.04 -0.04 1.64 1.63 1je6A1 LEU 9 HG -0.10 -0.00 -0.06 -0.04 1.64 1.43 1je6A1 LEU 9 HD13 -0.10 0.07 0.00 -0.04 0.93 0.86 1je6A1 LEU 9 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.74 1je6A1 MET 10 H 0.19 0.52 0.42 -0.55 8.47 9.06 1je6A1 MET 10 HA 0.15 0.34 1.08 -0.75 4.52 5.34 1je6A1 MET 10 HB2 0.10 -0.01 -0.26 -0.04 2.15 1.94 1je6A1 MET 10 HB3 0.12 -0.07 0.00 -0.04 2.03 2.03 1je6A1 MET 10 HG2 0.11 0.04 -0.24 -0.04 2.63 2.50 1je6A1 MET 10 HG3 0.11 0.00 -0.04 -0.04 2.56 2.60 1je6A1 MET 10 HE3 0.04 -0.01 -0.11 -0.04 2.10 1.97 1je6A1 VAL 11 H 0.16 0.60 0.42 -0.55 8.24 8.87 1je6A1 VAL 11 HA 0.16 0.17 0.88 -0.75 4.13 4.59 1je6A1 VAL 11 HB 0.14 0.09 0.10 -0.04 2.12 2.40 1je6A1 VAL 11 HG13 0.15 0.01 -0.07 -0.04 0.97 1.02 1je6A1 VAL 11 HG23 0.17 0.03 -0.14 -0.04 0.95 0.97 1je6A1 LEU 12 H 0.12 0.32 0.21 -0.55 8.37 8.47 1je6A1 LEU 12 HA 0.12 0.19 0.60 -0.75 4.35 4.51 1je6A1 LEU 12 HB2 0.07 0.05 0.23 -0.04 1.64 1.95 1je6A1 LEU 12 HB3 0.08 0.01 -0.05 -0.04 1.64 1.65 1je6A1 LEU 12 HG 0.07 -0.05 -0.21 -0.04 1.64 1.42 1je6A1 LEU 12 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 1je6A1 LEU 12 HD23 0.08 -0.02 -0.18 -0.04 0.89 0.73 1je6A1 SER 13 H 0.10 0.57 0.30 -0.55 8.46 8.89 1je6A1 SER 13 HA 0.07 0.13 0.72 -0.75 4.49 4.66 1je6A1 SER 13 HB2 0.09 -0.13 -0.56 -0.04 3.95 3.31 1je6A1 SER 13 HB3 0.10 0.07 -0.32 -0.04 3.93 3.73 1je6A1 GLN 14 H 0.05 0.20 0.21 -0.55 8.47 8.38 1je6A1 GLN 14 HA 0.02 0.22 0.95 -0.75 4.36 4.80 1je6A1 GLN 14 HB2 0.02 0.02 0.06 -0.04 2.15 2.21 1je6A1 GLN 14 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1je6A1 GLN 14 HG2 0.02 0.04 -0.10 -0.04 2.40 2.32 1je6A1 GLN 14 HG3 0.04 -0.07 -0.13 -0.04 2.39 2.19 1je6A1 GLN 14 HE21 0.02 0.02 -0.03 -0.04 6.97 6.93 1je6A1 GLN 14 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.60 1je6A1 ASP 15 H 0.05 -0.07 0.15 -0.55 8.40 7.97 1je6A1 ASP 15 HA 0.03 0.24 0.98 -0.75 4.63 5.12 1je6A1 ASP 15 HB2 0.02 -0.06 -0.03 -0.04 2.71 2.60 1je6A1 ASP 15 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 1je6A1 GLY 16 H 0.08 -0.04 -0.01 -0.55 8.43 7.91 1je6A1 GLY 16 HA2 0.10 0.16 0.20 -0.51 4.01 3.95 1je6A1 GLY 16 HA3 0.05 0.25 0.91 -0.51 4.01 4.71 1je6A1 SER 17 H 0.06 -0.24 0.09 -0.55 8.46 7.82 1je6A1 SER 17 HA 0.04 0.26 0.83 -0.75 4.49 4.87 1je6A1 SER 17 HB2 0.04 -0.13 0.03 -0.04 3.95 3.84 1je6A1 SER 17 HB3 0.03 0.11 -0.04 -0.04 3.93 3.99 1je6A1 VAL 18 H 0.04 0.22 0.08 -0.55 8.24 8.03 1je6A1 VAL 18 HA 0.07 0.05 0.67 -0.75 4.13 4.17 1je6A1 VAL 18 HB 0.06 -0.03 0.15 -0.04 2.12 2.25 1je6A1 VAL 18 HG13 0.09 0.10 -0.01 -0.04 0.97 1.11 1je6A1 VAL 18 HG23 0.05 0.00 -0.08 -0.04 0.95 0.89 1je6A1 GLN 19 H 0.07 0.25 0.40 -0.55 8.47 8.64 1je6A1 GLN 19 HA 0.05 -0.03 0.44 -0.75 4.36 4.07 1je6A1 GLN 19 HB2 0.05 -0.12 0.10 -0.04 2.15 2.15 1je6A1 GLN 19 HB3 0.07 0.01 0.04 -0.04 2.02 2.09 1je6A1 GLN 19 HG2 0.05 0.17 0.03 -0.04 2.40 2.61 1je6A1 GLN 19 HG3 0.04 -0.06 0.07 -0.04 2.39 2.39 1je6A1 GLN 19 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.90 1je6A1 GLN 19 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1je6A1 SER 20 H 0.05 0.01 0.16 -0.55 8.46 8.14 1je6A1 SER 20 HA 0.08 0.15 0.53 -0.75 4.49 4.50 1je6A1 SER 20 HB2 0.07 -0.01 0.13 -0.04 3.95 4.09 1je6A1 SER 20 HB3 0.05 0.01 0.13 -0.04 3.93 4.08 1je6A1 GLY 21 H 0.14 0.08 0.17 -0.55 8.43 8.27 1je6A1 GLY 21 HA2 0.24 0.00 0.34 -0.51 4.01 4.08 1je6A1 GLY 21 HA3 0.08 0.06 0.51 -0.51 4.01 4.15 1je6A1 PHE 22 H -0.15 0.27 0.29 -0.55 8.34 8.20 1je6A1 PHE 22 HA 0.07 0.11 0.51 -0.75 4.62 4.55 1je6A1 PHE 22 HB2 0.01 0.01 0.24 -0.04 3.15 3.37 1je6A1 PHE 22 HB3 0.01 0.19 0.10 -0.04 3.06 3.33 1je6A1 PHE 22 HD2 -0.09 0.06 -0.42 -0.04 7.28 6.79 1je6A1 PHE 22 HE2 -0.38 -0.03 -0.18 -0.04 7.38 6.76 1je6A1 PHE 22 HZ -0.81 -0.03 -0.41 -0.04 7.32 6.04 1je6A1 LEU 23 H 0.29 0.57 0.44 -0.55 8.37 9.12 1je6A1 LEU 23 HA 0.10 0.14 0.94 -0.75 4.35 4.78 1je6A1 LEU 23 HB2 0.12 -0.03 0.07 -0.04 1.64 1.75 1je6A1 LEU 23 HB3 0.08 0.00 0.09 -0.04 1.64 1.77 1je6A1 LEU 23 HG 0.09 -0.01 -0.26 -0.04 1.64 1.42 1je6A1 LEU 23 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1je6A1 LEU 23 HD23 0.03 0.06 -0.01 -0.04 0.89 0.92 1je6A1 ALA 24 H 0.16 0.23 0.27 -0.55 8.40 8.51 1je6A1 ALA 24 HA 0.18 0.63 0.89 -0.75 4.34 5.28 1je6A1 ALA 24 HB3 0.29 -0.01 -0.08 -0.04 1.41 1.57 1je6A1 GLU 25 H 0.17 0.39 0.39 -0.55 8.60 9.00 1je6A1 GLU 25 HA 0.00 0.24 0.91 -0.75 4.29 4.69 1je6A1 GLU 25 HB2 0.14 -0.03 0.07 -0.04 2.09 2.22 1je6A1 GLU 25 HB3 0.25 0.00 -0.05 -0.04 1.99 2.16 1je6A1 GLU 25 HG2 -0.14 0.10 0.16 -0.04 2.34 2.41 1je6A1 GLU 25 HG3 -0.01 0.01 0.07 -0.04 2.34 2.38 1je6A1 GLY 26 H -0.20 0.45 0.27 -0.55 8.43 8.40 1je6A1 GLY 26 HA2 -0.06 0.44 1.19 -0.51 4.01 5.07 1je6A1 GLY 26 HA3 -0.21 -0.05 0.35 -0.51 4.01 3.59 1je6A1 HIS 27 H 0.22 0.68 0.34 -0.55 8.41 9.10 1je6A1 HIS 27 HA 0.22 0.30 1.00 -0.75 4.63 5.39 1je6A1 HIS 27 HB2 0.03 -0.11 -0.07 -0.04 3.26 3.07 1je6A1 HIS 27 HB3 0.05 0.04 -0.45 -0.04 3.20 2.80 1je6A1 HIS 27 HD2 0.01 0.04 -0.39 -0.04 6.97 6.59 1je6A1 HIS 27 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 1je6A1 LEU 28 H 0.12 0.93 0.27 -0.55 8.37 9.13 1je6A1 LEU 28 HA -0.05 0.21 1.04 -0.75 4.35 4.80 1je6A1 LEU 28 HB2 -0.59 -0.06 -0.06 -0.04 1.64 0.88 1je6A1 LEU 28 HB3 -0.15 0.08 0.03 -0.04 1.64 1.56 1je6A1 LEU 28 HG -0.07 0.02 -0.08 -0.04 1.64 1.47 1je6A1 LEU 28 HD13 -0.10 0.03 0.02 -0.04 0.93 0.84 1je6A1 LEU 28 HD23 -0.19 -0.00 -0.22 -0.04 0.89 0.43 1je6A1 ASP 29 H 0.03 0.65 0.36 -0.55 8.40 8.89 1je6A1 ASP 29 HA 0.06 -0.01 0.44 -0.75 4.63 4.36 1je6A1 ASP 29 HB2 0.10 0.06 -0.18 -0.04 2.71 2.65 1je6A1 ASP 29 HB3 0.11 0.06 0.29 -0.04 2.70 3.12 1je6A1 GLY 30 H 0.08 0.02 -0.44 -0.55 8.43 7.54 1je6A1 GLY 30 HA2 0.07 -0.07 0.21 -0.51 4.01 3.72 1je6A1 GLY 30 HA3 0.11 0.14 0.45 -0.51 4.01 4.21 1je6A1 GLN 31 H 0.14 0.75 -0.40 -0.55 8.47 8.41 1je6A1 GLN 31 HA 0.12 0.20 0.95 -0.75 4.36 4.88 1je6A1 GLN 31 HB2 0.11 0.04 0.11 -0.04 2.15 2.37 1je6A1 GLN 31 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1je6A1 GLN 31 HG2 0.19 0.05 -0.08 -0.04 2.40 2.52 1je6A1 GLN 31 HG3 0.15 0.01 0.04 -0.04 2.39 2.55 1je6A1 GLN 31 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1je6A1 GLN 31 HE22 -0.00 0.03 0.03 -0.04 7.69 7.71 1je6A1 PRO 32 HA -0.32 0.12 0.67 -0.51 4.44 4.40 1je6A1 PRO 32 HB2 -0.21 0.04 0.11 -0.04 2.28 2.18 1je6A1 PRO 32 HB3 -0.33 0.01 0.14 -0.04 2.02 1.80 1je6A1 PRO 32 HG2 -0.08 0.03 0.12 -0.04 2.03 2.05 1je6A1 PRO 32 HG3 -0.04 0.02 0.07 -0.04 2.03 2.04 1je6A1 PRO 32 HD2 -0.06 0.11 0.27 -0.04 3.68 3.96 1je6A1 PRO 32 HD3 0.08 0.23 0.33 -0.04 3.65 4.24 1je6A1 PHE 33 H -0.07 0.33 0.54 -0.55 8.34 8.58 1je6A1 PHE 33 HA -0.08 0.11 0.72 -0.75 4.62 4.62 1je6A1 PHE 33 HB2 -0.03 -0.05 0.10 -0.04 3.15 3.14 1je6A1 PHE 33 HB3 -0.06 0.11 -0.18 -0.04 3.06 2.88 1je6A1 PHE 33 HD2 -0.16 0.06 -0.20 -0.04 7.28 6.93 1je6A1 PHE 33 HE2 -0.45 -0.03 -0.23 -0.04 7.38 6.62 1je6A1 PHE 33 HZ 0.12 -0.02 -0.14 -0.04 7.32 7.24 1je6A1 LEU 34 H -0.54 0.22 0.46 -0.55 8.37 7.96 1je6A1 LEU 34 HA -0.19 0.36 0.97 -0.75 4.35 4.74 1je6A1 LEU 34 HB2 -0.92 0.05 -0.14 -0.04 1.64 0.59 1je6A1 LEU 34 HB3 -0.73 -0.12 0.10 -0.04 1.64 0.86 1je6A1 LEU 34 HG 0.10 0.02 -0.11 -0.04 1.64 1.61 1je6A1 LEU 34 HD13 0.21 0.00 -0.15 -0.04 0.93 0.95 1je6A1 LEU 34 HD23 0.08 0.02 -0.48 -0.04 0.89 0.47 1je6A1 ARG 35 H -0.13 0.51 0.21 -0.55 8.46 8.49 1je6A1 ARG 35 HA -0.04 0.20 0.84 -0.75 4.34 4.58 1je6A1 ARG 35 HB2 -0.15 0.02 -0.21 -0.04 1.90 1.52 1je6A1 ARG 35 HB3 -0.17 0.03 -0.06 -0.04 1.80 1.57 1je6A1 ARG 35 HG2 -0.11 -0.04 -0.12 -0.04 1.67 1.36 1je6A1 ARG 35 HG3 -0.06 0.07 0.07 -0.04 1.67 1.71 1je6A1 ARG 35 HD2 -0.07 0.00 0.06 -0.04 3.22 3.17 1je6A1 ARG 35 HD3 -0.11 -0.02 -0.04 -0.04 3.22 3.01 1je6A1 TYR 36 H 0.13 0.51 0.30 -0.55 8.29 8.67 1je6A1 TYR 36 HA -0.07 0.09 0.74 -0.75 4.56 4.57 1je6A1 TYR 36 HB2 0.07 -0.02 -0.01 -0.04 3.06 3.05 1je6A1 TYR 36 HB3 -0.09 -0.10 0.12 -0.04 2.98 2.87 1je6A1 TYR 36 HD2 -0.27 0.01 -0.28 -0.04 7.15 6.58 1je6A1 TYR 36 HE2 -0.34 0.02 -0.24 -0.04 6.85 6.25 1je6A1 ASP 37 H -0.70 0.91 0.34 -0.55 8.40 8.40 1je6A1 ASP 37 HA -0.31 0.12 0.84 -0.75 4.63 4.53 1je6A1 ASP 37 HB2 -0.28 0.13 0.10 -0.04 2.71 2.62 1je6A1 ASP 37 HB3 -0.36 -0.11 0.22 -0.04 2.70 2.41 1je6A1 ARG 38 H -0.27 0.29 0.15 -0.55 8.46 8.08 1je6A1 ARG 38 HA -0.20 0.08 0.36 -0.75 4.34 3.82 1je6A1 ARG 38 HB2 -0.06 0.12 0.21 -0.04 1.90 2.13 1je6A1 ARG 38 HB3 -0.08 -0.06 0.10 -0.04 1.80 1.72 1je6A1 ARG 38 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.58 1je6A1 ARG 38 HG3 -0.01 -0.09 0.20 -0.04 1.67 1.73 1je6A1 ARG 38 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 1je6A1 ARG 38 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 1je6A1 GLN 39 H -0.17 -0.00 -0.24 -0.55 8.47 7.51 1je6A1 GLN 39 HA -0.07 0.21 0.66 -0.75 4.36 4.40 1je6A1 GLN 39 HB2 -0.10 -0.08 0.11 -0.04 2.15 2.04 1je6A1 GLN 39 HB3 -0.06 0.06 -0.01 -0.04 2.02 1.97 1je6A1 GLN 39 HG2 -0.04 0.06 -0.01 -0.04 2.40 2.37 1je6A1 GLN 39 HG3 -0.07 -0.08 -0.02 -0.04 2.39 2.18 1je6A1 GLN 39 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 1je6A1 GLN 39 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1je6A1 LYS 40 H -0.16 0.01 -0.01 -0.55 8.42 7.70 1je6A1 LYS 40 HA -0.08 0.13 0.42 -0.75 4.32 4.04 1je6A1 LYS 40 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 1je6A1 LYS 40 HB3 -0.10 0.04 0.11 -0.04 1.79 1.80 1je6A1 LYS 40 HG2 -0.08 0.04 -0.01 -0.04 1.46 1.37 1je6A1 LYS 40 HG3 -0.12 -0.10 0.06 -0.04 1.46 1.26 1je6A1 LYS 40 HD2 -0.12 0.00 0.01 -0.04 1.69 1.54 1je6A1 LYS 40 HD3 -0.08 0.03 0.01 -0.04 1.68 1.59 1je6A1 LYS 40 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.89 1je6A1 LYS 40 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 1je6A1 ARG 41 H -0.22 0.04 -0.93 -0.55 8.46 6.79 1je6A1 ARG 41 HA -0.25 0.04 0.20 -0.75 4.34 3.57 1je6A1 ARG 41 HB2 0.02 0.03 0.16 -0.04 1.90 2.07 1je6A1 ARG 41 HB3 0.10 -0.06 0.09 -0.04 1.80 1.89 1je6A1 ARG 41 HG2 -0.05 0.16 -0.38 -0.04 1.67 1.36 1je6A1 ARG 41 HG3 -0.01 -0.02 -0.22 -0.04 1.67 1.38 1je6A1 ARG 41 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.15 1je6A1 ARG 41 HD3 0.07 -0.05 0.02 -0.04 3.22 3.22 1je6A1 ARG 42 H -0.46 0.18 -0.05 -0.55 8.46 7.59 1je6A1 ARG 42 HA 0.05 0.20 0.89 -0.75 4.34 4.72 1je6A1 ARG 42 HB2 -0.16 -0.11 -0.13 -0.04 1.90 1.46 1je6A1 ARG 42 HB3 -0.08 0.05 -0.10 -0.04 1.80 1.63 1je6A1 ARG 42 HG2 -0.04 0.31 -0.52 -0.04 1.67 1.38 1je6A1 ARG 42 HG3 -0.05 -0.06 -0.10 -0.04 1.67 1.41 1je6A1 ARG 42 HD2 0.06 0.03 0.12 -0.04 3.22 3.40 1je6A1 ARG 42 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 1je6A1 ALA 43 H 0.16 0.25 0.13 -0.55 8.40 8.39 1je6A1 ALA 43 HA 0.14 0.03 0.64 -0.75 4.34 4.40 1je6A1 ALA 43 HB3 0.36 0.02 -0.05 -0.04 1.41 1.70 1je6A1 LYS 44 H -0.21 0.71 0.30 -0.55 8.42 8.67 1je6A1 LYS 44 HA -0.96 0.21 0.98 -0.75 4.32 3.79 1je6A1 LYS 44 HB2 -0.30 0.05 0.07 -0.04 1.87 1.64 1je6A1 LYS 44 HB3 -0.41 0.08 0.07 -0.04 1.79 1.48 1je6A1 LYS 44 HG2 -0.35 0.05 -0.13 -0.04 1.46 0.98 1je6A1 LYS 44 HG3 -0.27 -0.06 -0.35 -0.04 1.46 0.75 1je6A1 LYS 44 HD2 -0.21 -0.04 -0.03 -0.04 1.69 1.36 1je6A1 LYS 44 HD3 -0.23 0.03 -0.02 -0.04 1.68 1.42 1je6A1 LYS 44 HE2 -0.17 0.03 -0.05 -0.04 2.99 2.76 1je6A1 LYS 44 HE3 -0.18 -0.04 -0.07 -0.04 2.99 2.66 1je6A1 PRO 45 HA -0.24 0.39 0.68 -0.51 4.44 4.76 1je6A1 PRO 45 HB2 -0.01 0.01 -0.08 -0.04 2.28 2.15 1je6A1 PRO 45 HB3 0.18 0.10 -0.09 -0.04 2.02 2.17 1je6A1 PRO 45 HG2 -0.29 -0.06 0.05 -0.04 2.03 1.69 1je6A1 PRO 45 HG3 -0.25 0.08 0.04 -0.04 2.03 1.86 1je6A1 PRO 45 HD2 -0.81 0.06 0.23 -0.04 3.68 3.12 1je6A1 PRO 45 HD3 -2.32 0.16 0.11 -0.04 3.65 1.57 1je6A1 GLN 46 H -0.12 0.30 -0.15 -0.55 8.47 7.96 1je6A1 GLN 46 HA -0.21 0.18 0.73 -0.75 4.36 4.31 1je6A1 GLN 46 HB2 -0.20 -0.07 -0.25 -0.04 2.15 1.59 1je6A1 GLN 46 HB3 -0.25 0.05 0.06 -0.04 2.02 1.84 1je6A1 GLN 46 HG2 -0.19 -0.00 -0.02 -0.04 2.40 2.14 1je6A1 GLN 46 HG3 -0.18 0.03 -0.13 -0.04 2.39 2.07 1je6A1 GLN 46 HE21 -0.12 -0.01 0.02 -0.04 6.97 6.81 1je6A1 GLN 46 HE22 -0.15 0.01 -0.00 -0.04 7.69 7.50 1je6A1 GLY 47 H -0.17 0.30 -0.40 -0.55 8.43 7.61 1je6A1 GLY 47 HA2 -0.19 0.06 0.31 -0.51 4.01 3.68 1je6A1 GLY 47 HA3 -0.79 0.22 0.81 -0.51 4.01 3.75 1je6A1 GLN 48 H 0.44 0.25 0.15 -0.55 8.47 8.77 1je6A1 GLN 48 HA 0.15 0.11 0.49 -0.75 4.36 4.37 1je6A1 GLN 48 HB2 0.28 0.03 0.09 -0.04 2.15 2.51 1je6A1 GLN 48 HB3 0.14 0.07 0.06 -0.04 2.02 2.25 1je6A1 GLN 48 HG2 0.09 0.03 0.04 -0.04 2.40 2.52 1je6A1 GLN 48 HG3 0.15 -0.03 0.07 -0.04 2.39 2.53 1je6A1 GLN 48 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 1je6A1 GLN 48 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 1je6A1 TRP 49 H 1.56 0.00 -0.22 -0.55 7.97 8.77 1je6A1 TRP 49 HA 0.04 0.13 0.33 -0.75 4.62 4.37 1je6A1 TRP 49 HB2 0.05 0.01 0.06 -0.04 3.23 3.32 1je6A1 TRP 49 HB3 0.03 0.13 0.05 -0.04 3.23 3.40 1je6A1 TRP 49 HD1 0.02 0.00 0.20 -0.04 7.22 7.39 1je6A1 TRP 49 HE1 -0.00 -0.02 0.10 -0.04 10.20 10.23 1je6A1 TRP 49 HE3 0.02 0.06 0.02 -0.04 7.59 7.65 1je6A1 TRP 49 HZ2 -0.01 -0.03 0.04 -0.04 7.44 7.40 1je6A1 TRP 49 HZ3 -0.01 0.06 0.03 -0.04 7.13 7.16 1je6A1 TRP 49 HH2 -0.02 0.01 0.03 -0.04 7.19 7.17 1je6A1 ALA 50 H 0.22 0.11 -0.22 -0.55 8.40 7.96 1je6A1 ALA 50 HA 0.23 0.07 0.40 -0.75 4.34 4.28 1je6A1 ALA 50 HB3 0.27 0.01 0.09 -0.04 1.41 1.74 1je6A1 GLU 51 H 0.19 0.26 -0.43 -0.55 8.60 8.08 1je6A1 GLU 51 HA 0.24 0.05 0.50 -0.75 4.29 4.33 1je6A1 GLU 51 HB2 0.02 -0.00 0.06 -0.04 2.09 2.13 1je6A1 GLU 51 HB3 0.12 -0.20 0.31 -0.04 1.99 2.18 1je6A1 GLU 51 HG2 0.07 0.02 -0.13 -0.04 2.34 2.26 1je6A1 GLU 51 HG3 0.06 0.02 0.02 -0.04 2.34 2.39 1je6A1 ASP 52 H 0.17 1.42 0.12 -0.55 8.40 9.56 1je6A1 ASP 52 HA 0.11 0.04 0.51 -0.75 4.63 4.53 1je6A1 ASP 52 HB2 0.11 0.14 0.13 -0.04 2.71 3.05 1je6A1 ASP 52 HB3 0.07 -0.04 0.10 -0.04 2.70 2.79 1je6A1 VAL 53 H 0.16 0.14 -0.47 -0.55 8.24 7.52 1je6A1 VAL 53 HA 0.07 0.18 0.96 -0.75 4.13 4.59 1je6A1 VAL 53 HB 0.10 -0.01 0.08 -0.04 2.12 2.25 1je6A1 VAL 53 HG13 0.04 -0.04 -0.10 -0.04 0.97 0.82 1je6A1 VAL 53 HG23 0.08 0.00 -0.08 -0.04 0.95 0.91 1je6A1 LEU 54 H 0.18 0.45 0.08 -0.55 8.37 8.53 1je6A1 LEU 54 HA -0.05 0.05 0.87 -0.75 4.35 4.47 1je6A1 LEU 54 HB2 0.12 0.17 0.18 -0.04 1.64 2.07 1je6A1 LEU 54 HB3 -0.66 -0.12 0.05 -0.04 1.64 0.87 1je6A1 LEU 54 HG 0.00 0.01 0.04 -0.04 1.64 1.66 1je6A1 LEU 54 HD13 -0.35 -0.02 -0.02 -0.04 0.93 0.50 1je6A1 LEU 54 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 1je6A1 GLY 55 H -0.06 0.07 0.22 -0.55 8.43 8.12 1je6A1 GLY 55 HA2 0.15 0.29 0.76 -0.51 4.01 4.70 1je6A1 GLY 55 HA3 0.05 0.01 0.38 -0.51 4.01 3.94 1je6A1 ALA 56 H 0.16 0.25 0.18 -0.55 8.40 8.45 1je6A1 ALA 56 HA 0.40 0.09 0.38 -0.75 4.34 4.46 1je6A1 ALA 56 HB3 0.13 0.04 0.11 -0.04 1.41 1.65 1je6A1 GLU 57 H 0.05 0.09 -0.35 -0.55 8.60 7.84 1je6A1 GLU 57 HA 0.04 0.08 0.36 -0.75 4.29 4.01 1je6A1 GLU 57 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1je6A1 GLU 57 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1je6A1 GLU 57 HG2 0.00 0.00 -0.09 -0.04 2.34 2.22 1je6A1 GLU 57 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 1je6A1 THR 58 H -0.12 0.37 -0.18 -0.55 8.28 7.81 1je6A1 THR 58 HA -0.06 0.05 0.47 -0.75 4.39 4.10 1je6A1 THR 58 HB -0.66 0.18 0.12 -0.04 4.32 3.92 1je6A1 THR 58 HG23 -0.43 -0.00 -0.15 -0.04 1.22 0.59 1je6A1 TRP 59 H -0.21 0.33 -0.09 -0.55 7.97 7.46 1je6A1 TRP 59 HA 0.07 0.01 0.42 -0.75 4.62 4.37 1je6A1 TRP 59 HB2 0.04 -0.01 0.09 -0.04 3.23 3.31 1je6A1 TRP 59 HB3 0.03 0.16 0.13 -0.04 3.23 3.51 1je6A1 TRP 59 HD1 0.03 -0.12 -0.32 -0.04 7.22 6.77 1je6A1 TRP 59 HE1 0.03 0.31 -0.08 -0.04 10.20 10.42 1je6A1 TRP 59 HE3 0.01 -0.07 -0.19 -0.04 7.59 7.31 1je6A1 TRP 59 HZ2 0.02 0.15 -0.11 -0.04 7.44 7.46 1je6A1 TRP 59 HZ3 -0.20 -0.10 -0.24 -0.04 7.13 6.54 1je6A1 TRP 59 HH2 -0.08 0.25 -0.02 -0.04 7.19 7.30 1je6A1 ASP 60 H 0.16 0.66 -0.23 -0.55 8.40 8.45 1je6A1 ASP 60 HA 0.15 0.05 0.48 -0.75 4.63 4.56 1je6A1 ASP 60 HB2 0.08 0.11 0.17 -0.04 2.71 3.02 1je6A1 ASP 60 HB3 0.08 -0.04 -0.01 -0.04 2.70 2.69 1je6A1 THR 61 H 0.07 0.46 -0.09 -0.55 8.28 8.18 1je6A1 THR 61 HA 0.05 0.03 0.45 -0.75 4.39 4.16 1je6A1 THR 61 HB 0.05 0.08 0.19 -0.04 4.32 4.60 1je6A1 THR 61 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.13 1je6A1 GLU 62 H 0.12 0.73 0.00 -0.55 8.60 8.91 1je6A1 GLU 62 HA 0.11 -0.01 0.38 -0.75 4.29 4.03 1je6A1 GLU 62 HB2 0.27 0.11 0.07 -0.04 2.09 2.49 1je6A1 GLU 62 HB3 0.26 -0.07 -0.07 -0.04 1.99 2.07 1je6A1 GLU 62 HG2 0.21 0.04 0.01 -0.04 2.34 2.56 1je6A1 GLU 62 HG3 0.22 0.00 -0.08 -0.04 2.34 2.44 1je6A1 THR 63 H 0.20 0.44 -0.47 -0.55 8.28 7.90 1je6A1 THR 63 HA 0.26 -0.04 0.41 -0.75 4.39 4.27 1je6A1 THR 63 HB 0.17 0.16 0.25 -0.04 4.32 4.85 1je6A1 THR 63 HG23 0.21 -0.00 -0.04 -0.04 1.22 1.35 1je6A1 GLU 64 H 0.10 0.55 -0.09 -0.55 8.60 8.62 1je6A1 GLU 64 HA 0.07 0.05 0.46 -0.75 4.29 4.11 1je6A1 GLU 64 HB2 0.04 0.07 0.22 -0.04 2.09 2.38 1je6A1 GLU 64 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 1je6A1 GLU 64 HG2 0.06 -0.04 0.04 -0.04 2.34 2.35 1je6A1 GLU 64 HG3 0.07 0.31 0.13 -0.04 2.34 2.81 1je6A1 ASP 65 H 0.03 0.68 -0.01 -0.55 8.40 8.56 1je6A1 ASP 65 HA -0.04 0.03 0.38 -0.75 4.63 4.25 1je6A1 ASP 65 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 1je6A1 ASP 65 HB3 -0.09 -0.04 -0.06 -0.04 2.70 2.47 1je6A1 LEU 66 H 0.01 0.67 -0.12 -0.55 8.37 8.38 1je6A1 LEU 66 HA -0.20 -0.01 0.34 -0.75 4.35 3.73 1je6A1 LEU 66 HB2 0.11 0.12 0.04 -0.04 1.64 1.87 1je6A1 LEU 66 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.48 1je6A1 LEU 66 HG 0.04 0.18 0.08 -0.04 1.64 1.89 1je6A1 LEU 66 HD13 0.23 -0.03 -0.16 -0.04 0.93 0.93 1je6A1 LEU 66 HD23 -0.17 -0.02 -0.09 -0.04 0.89 0.57 1je6A1 THR 67 H 0.03 0.51 -0.40 -0.55 8.28 7.87 1je6A1 THR 67 HA -0.02 -0.03 0.34 -0.75 4.39 3.92 1je6A1 THR 67 HB 0.07 0.16 0.18 -0.04 4.32 4.69 1je6A1 THR 67 HG23 0.12 -0.03 -0.10 -0.04 1.22 1.17 1je6A1 GLU 68 H -0.06 0.55 -0.16 -0.55 8.60 8.38 1je6A1 GLU 68 HA -0.05 -0.00 0.42 -0.75 4.29 3.91 1je6A1 GLU 68 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.11 1je6A1 GLU 68 HB3 -0.07 0.22 0.21 -0.04 1.99 2.31 1je6A1 GLU 68 HG2 -0.06 -0.00 -0.15 -0.04 2.34 2.08 1je6A1 GLU 68 HG3 -0.05 -0.07 -0.12 -0.04 2.34 2.05 1je6A1 ASN 69 H -0.19 0.52 -0.17 -0.55 8.53 8.15 1je6A1 ASN 69 HA -0.12 -0.02 0.36 -0.75 4.76 4.23 1je6A1 ASN 69 HB2 -0.32 0.20 0.21 -0.04 2.88 2.93 1je6A1 ASN 69 HB3 -0.25 -0.08 -0.08 -0.04 2.79 2.35 1je6A1 ASN 69 HD21 -0.20 -0.06 -0.12 -0.04 7.03 6.60 1je6A1 ASN 69 HD22 -0.20 -0.04 -0.25 -0.04 7.74 7.21 1je6A1 GLY 70 H -0.65 0.53 -0.25 -0.55 8.43 7.52 1je6A1 GLY 70 HA2 -0.40 -0.05 0.38 -0.51 4.01 3.43 1je6A1 GLY 70 HA3 -0.79 0.05 0.23 -0.51 4.01 2.99 1je6A1 GLN 71 H -0.11 0.52 -0.12 -0.55 8.47 8.21 1je6A1 GLN 71 HA 0.04 0.01 0.47 -0.75 4.36 4.12 1je6A1 GLN 71 HB2 -0.02 0.16 0.22 -0.04 2.15 2.48 1je6A1 GLN 71 HB3 0.02 -0.04 0.02 -0.04 2.02 1.98 1je6A1 GLN 71 HG2 0.04 -0.05 0.05 -0.04 2.40 2.40 1je6A1 GLN 71 HG3 0.02 0.11 0.08 -0.04 2.39 2.56 1je6A1 GLN 71 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.86 1je6A1 GLN 71 HE22 0.03 0.03 -0.11 -0.04 7.69 7.60 1je6A1 ASP 72 H -0.02 0.47 -0.06 -0.55 8.40 8.24 1je6A1 ASP 72 HA 0.09 0.04 0.42 -0.75 4.63 4.43 1je6A1 ASP 72 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1je6A1 ASP 72 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 1je6A1 LEU 73 H 0.04 0.58 -0.13 -0.55 8.37 8.31 1je6A1 LEU 73 HA 0.25 0.00 0.39 -0.75 4.35 4.24 1je6A1 LEU 73 HB2 0.04 0.13 0.13 -0.04 1.64 1.90 1je6A1 LEU 73 HB3 0.14 -0.04 -0.08 -0.04 1.64 1.62 1je6A1 LEU 73 HG 0.16 -0.05 -0.14 -0.04 1.64 1.57 1je6A1 LEU 73 HD13 0.39 -0.02 -0.10 -0.04 0.93 1.16 1je6A1 LEU 73 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.83 1je6A1 ARG 74 H 0.08 0.71 -0.09 -0.55 8.46 8.61 1je6A1 ARG 74 HA 0.12 -0.06 0.40 -0.75 4.34 4.03 1je6A1 ARG 74 HB2 0.09 0.12 0.21 -0.04 1.90 2.28 1je6A1 ARG 74 HB3 0.09 -0.07 0.04 -0.04 1.80 1.83 1je6A1 ARG 74 HG2 0.12 -0.15 0.12 -0.04 1.67 1.72 1je6A1 ARG 74 HG3 0.12 0.16 0.16 -0.04 1.67 2.07 1je6A1 ARG 74 HD2 0.10 0.02 0.03 -0.04 3.22 3.32 1je6A1 ARG 74 HD3 0.15 0.20 0.09 -0.04 3.22 3.62 1je6A1 ARG 75 H 0.13 0.51 -0.33 -0.55 8.46 8.21 1je6A1 ARG 75 HA 0.12 -0.00 0.50 -0.75 4.34 4.20 1je6A1 ARG 75 HB2 0.13 0.04 0.11 -0.04 1.90 2.15 1je6A1 ARG 75 HB3 0.22 0.15 0.17 -0.04 1.80 2.30 1je6A1 ARG 75 HG2 0.48 0.02 -0.12 -0.04 1.67 2.02 1je6A1 ARG 75 HG3 0.22 -0.06 0.06 -0.04 1.67 1.85 1je6A1 ARG 75 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 1je6A1 ARG 75 HD3 0.12 0.01 -0.01 -0.04 3.22 3.30 1je6A1 THR 76 H 0.24 0.54 -0.04 -0.55 8.28 8.47 1je6A1 THR 76 HA 0.05 0.07 0.45 -0.75 4.39 4.20 1je6A1 THR 76 HB 0.28 0.04 0.10 -0.04 4.32 4.70 1je6A1 THR 76 HG23 0.04 -0.03 -0.07 -0.04 1.22 1.12 1je6A1 LEU 77 H 0.11 0.54 -0.21 -0.55 8.37 8.26 1je6A1 LEU 77 HA -0.01 -0.04 0.31 -0.75 4.35 3.86 1je6A1 LEU 77 HB2 0.13 0.14 0.05 -0.04 1.64 1.91 1je6A1 LEU 77 HB3 0.07 0.10 -0.06 -0.04 1.64 1.71 1je6A1 LEU 77 HG 0.20 -0.05 -0.22 -0.04 1.64 1.52 1je6A1 LEU 77 HD13 0.13 -0.01 -0.35 -0.04 0.93 0.66 1je6A1 LEU 77 HD23 0.14 -0.02 -0.16 -0.04 0.89 0.81 1je6A1 THR 78 H 0.02 0.49 -0.16 -0.55 8.28 8.08 1je6A1 THR 78 HA -0.04 -0.06 0.28 -0.75 4.39 3.82 1je6A1 THR 78 HB 0.02 0.13 0.10 -0.04 4.32 4.53 1je6A1 THR 78 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 1je6A1 HIS 79 H -0.12 0.28 -0.46 -0.55 8.41 7.58 1je6A1 HIS 79 HA -0.27 0.04 0.46 -0.75 4.63 4.10 1je6A1 HIS 79 HB2 -0.95 -0.02 0.08 -0.04 3.26 2.34 1je6A1 HIS 79 HB3 -0.87 0.14 0.14 -0.04 3.20 2.57 1je6A1 HIS 79 HD2 -0.68 -0.05 -0.19 -0.04 6.97 6.00 1je6A1 HIS 79 HE1 -0.06 -0.07 -0.02 -0.04 7.75 7.55 1je6A1 ILE 80 H -0.29 0.44 -0.01 -0.55 8.25 7.84 1je6A1 ILE 80 HA -0.56 -0.08 0.39 -0.75 4.18 3.17 1je6A1 ILE 80 HB -0.34 0.03 0.13 -0.04 1.89 1.67 1je6A1 ILE 80 HG12 -0.54 -0.09 0.01 -0.04 1.49 0.83 1je6A1 ILE 80 HG13 -0.34 0.22 0.02 -0.04 1.21 1.07 1je6A1 ILE 80 HG23 -1.09 -0.05 -0.11 -0.04 0.93 -0.36 1je6A1 ILE 80 HD13 -0.28 -0.05 -0.12 -0.04 0.88 0.38 1je6A1 LYS 81 H -0.28 0.44 -0.25 -0.55 8.42 7.78 1je6A1 LYS 81 HA -0.26 -0.02 0.64 -0.75 4.32 3.93 1je6A1 LYS 81 HB2 -0.27 -0.12 -0.20 -0.04 1.87 1.23 1je6A1 LYS 81 HB3 -0.65 -0.09 -0.06 -0.04 1.79 0.95 1je6A1 LYS 81 HG2 -0.22 0.22 -0.05 -0.04 1.46 1.37 1je6A1 LYS 81 HG3 -0.17 0.11 -0.20 -0.04 1.46 1.16 1je6A1 LYS 81 HD2 -0.42 0.03 -0.17 -0.04 1.69 1.08 1je6A1 LYS 81 HD3 -0.33 -0.13 -0.20 -0.04 1.68 0.98 1je6A1 LYS 81 HE2 -0.04 -0.09 -0.21 -0.04 2.99 2.61 1je6A1 LYS 81 HE3 -0.06 0.17 -0.12 -0.04 2.99 2.94 1je6A1 ASP 82 H -0.13 -0.23 0.04 -0.55 8.40 7.53 1je6A1 ASP 82 HA -0.13 0.28 0.75 -0.75 4.63 4.78 1je6A1 ASP 82 HB2 -0.12 0.01 0.00 -0.04 2.71 2.56 1je6A1 ASP 82 HB3 -0.07 -0.13 -0.01 -0.04 2.70 2.45 1je6A1 GLN 83 H -0.07 -0.22 -0.06 -0.55 8.47 7.57 1je6A1 GLN 83 HA -0.03 0.14 0.31 -0.75 4.36 4.02 1je6A1 GLN 83 HB2 -0.00 0.08 0.13 -0.04 2.15 2.31 1je6A1 GLN 83 HB3 -0.01 0.08 0.25 -0.04 2.02 2.30 1je6A1 GLN 83 HG2 -0.02 -0.01 -0.10 -0.04 2.40 2.23 1je6A1 GLN 83 HG3 -0.01 -0.11 0.08 -0.04 2.39 2.31 1je6A1 GLN 83 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1je6A1 GLN 83 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 1je6A1 LYS 84 H -0.02 0.06 0.16 -0.55 8.42 8.07 1je6A1 LYS 84 HA 0.04 0.01 0.33 -0.75 4.32 3.96 1je6A1 LYS 84 HB2 -0.11 -0.06 -0.16 -0.04 1.87 1.50 1je6A1 LYS 84 HB3 0.20 0.12 0.19 -0.04 1.79 2.26 1je6A1 LYS 84 HG2 0.07 0.03 0.12 -0.04 1.46 1.64 1je6A1 LYS 84 HG3 -0.01 -0.07 0.13 -0.04 1.46 1.47 1je6A1 LYS 84 HD2 -0.09 -0.02 0.10 -0.04 1.69 1.64 1je6A1 LYS 84 HD3 -0.03 0.08 0.04 -0.04 1.68 1.72 1je6A1 LYS 84 HE2 0.09 -0.01 0.04 -0.04 2.99 3.08 1je6A1 LYS 84 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.96 1je6A1 GLY 85 H 0.22 0.18 0.16 -0.55 8.43 8.45 1je6A1 GLY 85 HA2 0.13 0.18 0.43 -0.51 4.01 4.24 1je6A1 GLY 85 HA3 0.07 -0.02 0.28 -0.51 4.01 3.83 1je6A1 GLY 86 H 0.03 0.13 -0.08 -0.55 8.43 7.96 1je6A1 GLY 86 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1je6A1 GLY 86 HA3 -0.07 0.05 0.47 -0.51 4.01 3.95 1je6A1 LEU 87 H -0.13 0.03 0.16 -0.55 8.37 7.89 1je6A1 LEU 87 HA -0.06 0.20 0.59 -0.75 4.35 4.32 1je6A1 LEU 87 HB2 -0.11 -0.04 0.17 -0.04 1.64 1.62 1je6A1 LEU 87 HB3 -0.11 -0.02 -0.05 -0.04 1.64 1.42 1je6A1 LEU 87 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 1je6A1 LEU 87 HD13 -0.01 0.03 0.07 -0.04 0.93 0.98 1je6A1 LEU 87 HD23 -0.03 0.01 0.06 -0.04 0.89 0.88 1je6A1 HIS 88 H 0.02 0.37 0.29 -0.55 8.41 8.54 1je6A1 HIS 88 HA -0.06 0.06 0.58 -0.75 4.63 4.46 1je6A1 HIS 88 HB2 0.07 -0.06 -0.05 -0.04 3.26 3.17 1je6A1 HIS 88 HB3 0.16 -0.00 -0.06 -0.04 3.20 3.25 1je6A1 HIS 88 HD2 0.04 -0.05 -0.44 -0.04 6.97 6.47 1je6A1 HIS 88 HE1 0.09 -0.10 0.01 -0.04 7.75 7.71 1je6A1 SER 89 H -0.08 0.19 0.24 -0.55 8.46 8.26 1je6A1 SER 89 HA 0.11 0.34 1.00 -0.75 4.49 5.19 1je6A1 SER 89 HB2 0.01 0.06 -0.12 -0.04 3.95 3.86 1je6A1 SER 89 HB3 -0.03 -0.17 0.09 -0.04 3.93 3.78 1je6A1 LEU 90 H 0.17 0.58 0.31 -0.55 8.37 8.89 1je6A1 LEU 90 HA 0.35 0.33 1.04 -0.75 4.35 5.32 1je6A1 LEU 90 HB2 0.32 0.01 -0.09 -0.04 1.64 1.84 1je6A1 LEU 90 HB3 0.24 -0.03 0.12 -0.04 1.64 1.92 1je6A1 LEU 90 HG 0.37 -0.03 -0.25 -0.04 1.64 1.69 1je6A1 LEU 90 HD13 0.55 0.06 -0.00 -0.04 0.93 1.49 1je6A1 LEU 90 HD23 0.28 0.04 -0.08 -0.04 0.89 1.08 1je6A1 GLN 91 H 0.34 0.54 0.37 -0.55 8.47 9.18 1je6A1 GLN 91 HA 0.18 0.39 1.35 -0.75 4.36 5.52 1je6A1 GLN 91 HB2 0.11 -0.05 -0.00 -0.04 2.15 2.17 1je6A1 GLN 91 HB3 0.19 -0.11 0.08 -0.04 2.02 2.14 1je6A1 GLN 91 HG2 0.13 -0.01 -0.18 -0.04 2.40 2.30 1je6A1 GLN 91 HG3 0.09 0.18 0.02 -0.04 2.39 2.63 1je6A1 GLN 91 HE21 -0.06 -0.00 -0.08 -0.04 6.97 6.78 1je6A1 GLN 91 HE22 0.03 -0.02 -0.12 -0.04 7.69 7.53 1je6A1 GLU 92 H 0.11 0.56 0.36 -0.55 8.60 9.08 1je6A1 GLU 92 HA -0.17 0.42 1.16 -0.75 4.29 4.94 1je6A1 GLU 92 HB2 -0.00 0.03 -0.07 -0.04 2.09 2.00 1je6A1 GLU 92 HB3 -0.00 -0.06 0.15 -0.04 1.99 2.03 1je6A1 GLU 92 HG2 -0.27 -0.02 -0.39 -0.04 2.34 1.63 1je6A1 GLU 92 HG3 -1.13 0.01 -0.10 -0.04 2.34 1.08 1je6A1 ILE 93 H 0.05 0.58 0.35 -0.55 8.25 8.68 1je6A1 ILE 93 HA 0.08 0.38 1.18 -0.75 4.18 5.06 1je6A1 ILE 93 HB 0.15 -0.08 0.21 -0.04 1.89 2.13 1je6A1 ILE 93 HG12 0.03 0.03 -0.00 -0.04 1.49 1.50 1je6A1 ILE 93 HG13 0.17 -0.04 -0.09 -0.04 1.21 1.21 1je6A1 ILE 93 HG23 0.01 0.00 -0.09 -0.04 0.93 0.82 1je6A1 ILE 93 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 1je6A1 ARG 94 H 0.12 0.52 0.36 -0.55 8.46 8.91 1je6A1 ARG 94 HA 0.07 0.23 1.13 -0.75 4.34 5.02 1je6A1 ARG 94 HB2 0.01 -0.02 0.03 -0.04 1.90 1.87 1je6A1 ARG 94 HB3 0.14 -0.03 0.18 -0.04 1.80 2.05 1je6A1 ARG 94 HG2 0.13 0.00 -0.25 -0.04 1.67 1.52 1je6A1 ARG 94 HG3 0.05 0.06 0.07 -0.04 1.67 1.81 1je6A1 ARG 94 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.12 1je6A1 ARG 94 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 1je6A1 VAL 95 H 0.10 0.50 0.36 -0.55 8.24 8.65 1je6A1 VAL 95 HA 0.10 0.42 1.38 -0.75 4.13 5.28 1je6A1 VAL 95 HB 0.08 -0.09 -0.00 -0.04 2.12 2.07 1je6A1 VAL 95 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1je6A1 VAL 95 HG23 0.05 -0.01 -0.27 -0.04 0.95 0.68 1je6A1 CYS 96 H 0.06 0.42 0.37 -0.55 8.50 8.80 1je6A1 CYS 96 HA 0.05 0.21 0.94 -0.75 4.58 5.02 1je6A1 CYS 96 HB2 0.08 0.16 0.20 -0.04 2.97 3.37 1je6A1 CYS 96 HB3 0.03 -0.04 -0.07 -0.04 2.97 2.85 1je6A1 GLU 97 H 0.03 0.38 0.29 -0.55 8.60 8.76 1je6A1 GLU 97 HA -0.05 0.43 0.95 -0.75 4.29 4.87 1je6A1 GLU 97 HB2 0.07 -0.15 -0.06 -0.04 2.09 1.90 1je6A1 GLU 97 HB3 -0.14 0.04 -0.12 -0.04 1.99 1.72 1je6A1 GLU 97 HG2 -0.05 0.12 -0.06 -0.04 2.34 2.31 1je6A1 GLU 97 HG3 0.02 -0.07 -0.65 -0.04 2.34 1.60 1je6A1 ILE 98 H -0.10 0.64 0.26 -0.55 8.25 8.50 1je6A1 ILE 98 HA 0.02 0.20 0.82 -0.75 4.18 4.46 1je6A1 ILE 98 HB 0.06 -0.03 0.13 -0.04 1.89 2.00 1je6A1 ILE 98 HG12 0.02 0.08 -0.07 -0.04 1.49 1.47 1je6A1 ILE 98 HG13 0.01 -0.11 -0.40 -0.04 1.21 0.66 1je6A1 ILE 98 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 1je6A1 ILE 98 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 1je6A1 HIS 99 H 0.12 0.48 0.14 -0.55 8.41 8.60 1je6A1 HIS 99 HA -0.06 0.22 0.89 -0.75 4.63 4.92 1je6A1 HIS 99 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1je6A1 HIS 99 HB3 -0.04 0.04 -0.08 -0.04 3.20 3.08 1je6A1 HIS 99 HD2 -0.01 0.16 -0.28 -0.04 6.97 6.80 1je6A1 HIS 99 HE1 -0.02 0.03 -0.10 -0.04 7.75 7.60 1je6A1 GLU 100 H 0.06 -0.30 0.16 -0.55 8.60 7.96 1je6A1 GLU 100 HA -0.01 0.11 0.32 -0.75 4.29 3.97 1je6A1 GLU 100 HB2 -0.03 0.26 0.38 -0.04 2.09 2.66 1je6A1 GLU 100 HB3 0.01 -0.09 -0.29 -0.04 1.99 1.58 1je6A1 GLU 100 HG2 -0.00 -0.05 -0.37 -0.04 2.34 1.87 1je6A1 GLU 100 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1je6A1 ASP 101 H 0.04 0.14 0.12 -0.55 8.40 8.15 1je6A1 ASP 101 HA 0.00 0.23 0.62 -0.75 4.63 4.73 1je6A1 ASP 101 HB2 -0.01 0.06 0.13 -0.04 2.71 2.86 1je6A1 ASP 101 HB3 -0.01 0.09 0.07 -0.04 2.70 2.82 1je6A1 SER 102 H 0.04 -0.39 -0.24 -0.55 8.46 7.32 1je6A1 SER 102 HA 0.03 0.00 0.21 -0.75 4.49 3.98 1je6A1 SER 102 HB2 0.01 0.30 0.25 -0.04 3.95 4.47 1je6A1 SER 102 HB3 0.01 -0.02 0.14 -0.04 3.93 4.02 1je6A1 SER 103 H 0.04 -0.13 -0.28 -0.55 8.46 7.54 1je6A1 SER 103 HA 0.02 0.14 0.55 -0.75 4.49 4.45 1je6A1 SER 103 HB2 -0.01 0.08 0.07 -0.04 3.95 4.04 1je6A1 SER 103 HB3 -0.01 0.03 0.02 -0.04 3.93 3.93 1je6A1 THR 104 H 0.04 0.13 0.21 -0.55 8.28 8.11 1je6A1 THR 104 HA 0.12 0.36 1.09 -0.75 4.39 5.20 1je6A1 THR 104 HB 0.04 0.03 0.20 -0.04 4.32 4.55 1je6A1 THR 104 HG23 0.03 0.02 -0.05 -0.04 1.22 1.17 1je6A1 ARG 105 H 0.08 0.49 0.43 -0.55 8.46 8.90 1je6A1 ARG 105 HA 0.05 0.12 0.71 -0.75 4.34 4.47 1je6A1 ARG 105 HB2 0.14 -0.03 -0.08 -0.04 1.90 1.88 1je6A1 ARG 105 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 1je6A1 ARG 105 HG2 0.18 -0.02 -0.82 -0.04 1.67 0.98 1je6A1 ARG 105 HG3 0.52 0.01 -0.20 -0.04 1.67 1.95 1je6A1 ARG 105 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.13 1je6A1 ARG 105 HD3 0.01 0.06 0.03 -0.04 3.22 3.27 1je6A1 GLY 106 H 0.04 0.20 0.14 -0.55 8.43 8.26 1je6A1 GLY 106 HA2 0.05 0.41 0.72 -0.51 4.01 4.68 1je6A1 GLY 106 HA3 0.03 0.01 0.42 -0.51 4.01 3.97 1je6A1 SER 107 H 0.06 0.48 0.42 -0.55 8.46 8.87 1je6A1 SER 107 HA -0.02 0.28 1.15 -0.75 4.49 5.15 1je6A1 SER 107 HB2 -0.02 0.02 0.09 -0.04 3.95 3.99 1je6A1 SER 107 HB3 0.05 0.02 0.01 -0.04 3.93 3.97 1je6A1 ARG 108 H -0.20 0.42 0.37 -0.55 8.46 8.50 1je6A1 ARG 108 HA -0.06 0.20 0.96 -0.75 4.34 4.69 1je6A1 ARG 108 HB2 -0.01 -0.05 -0.16 -0.04 1.90 1.63 1je6A1 ARG 108 HB3 0.05 -0.06 0.12 -0.04 1.80 1.87 1je6A1 ARG 108 HG2 -0.24 0.03 -0.07 -0.04 1.67 1.35 1je6A1 ARG 108 HG3 -0.06 0.02 0.06 -0.04 1.67 1.64 1je6A1 ARG 108 HD2 0.06 -0.03 -0.07 -0.04 3.22 3.14 1je6A1 ARG 108 HD3 0.12 -0.03 -0.07 -0.04 3.22 3.20 1je6A1 HIS 109 H -0.04 0.80 0.41 -0.55 8.41 9.04 1je6A1 HIS 109 HA -0.15 0.28 1.32 -0.75 4.63 5.32 1je6A1 HIS 109 HB2 0.04 -0.05 0.21 -0.04 3.26 3.42 1je6A1 HIS 109 HB3 -0.30 0.01 0.07 -0.04 3.20 2.94 1je6A1 HIS 109 HD2 -0.01 0.12 -0.13 -0.04 6.97 6.90 1je6A1 HIS 109 HE1 0.01 0.02 -0.06 -0.04 7.75 7.67 1je6A1 PHE 110 H -0.16 0.67 0.44 -0.55 8.34 8.74 1je6A1 PHE 110 HA 0.01 0.41 1.35 -0.75 4.62 5.64 1je6A1 PHE 110 HB2 -0.89 -0.08 0.14 -0.04 3.15 2.28 1je6A1 PHE 110 HB3 -0.14 0.06 -0.01 -0.04 3.06 2.92 1je6A1 PHE 110 HD2 0.06 0.07 -0.14 -0.04 7.28 7.22 1je6A1 PHE 110 HE2 0.14 -0.00 -0.16 -0.04 7.38 7.32 1je6A1 PHE 110 HZ 0.05 0.01 -0.12 -0.04 7.32 7.22 1je6A1 TYR 111 H 0.41 0.63 0.35 -0.55 8.29 9.13 1je6A1 TYR 111 HA 0.29 0.30 0.82 -0.75 4.56 5.21 1je6A1 TYR 111 HB2 0.13 -0.08 -0.02 -0.04 3.06 3.05 1je6A1 TYR 111 HB3 0.13 -0.04 -0.37 -0.04 2.98 2.66 1je6A1 TYR 111 HD2 0.07 0.04 -0.23 -0.04 7.15 6.99 1je6A1 TYR 111 HE2 0.01 0.00 -0.10 -0.04 6.85 6.73 1je6A1 TYR 112 H 0.55 0.82 0.27 -0.55 8.29 9.38 1je6A1 TYR 112 HA 0.24 0.31 1.18 -0.75 4.56 5.53 1je6A1 TYR 112 HB2 -0.07 0.00 -0.00 -0.04 3.06 2.95 1je6A1 TYR 112 HB3 -0.01 0.01 0.13 -0.04 2.98 3.08 1je6A1 TYR 112 HD2 -0.00 0.02 0.03 -0.04 7.15 7.16 1je6A1 TYR 112 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1je6A1 ASN 113 H -0.27 0.86 0.33 -0.55 8.53 8.91 1je6A1 ASN 113 HA -0.20 -0.04 0.36 -0.75 4.76 4.11 1je6A1 ASN 113 HB2 -0.69 0.09 -0.20 -0.04 2.88 2.04 1je6A1 ASN 113 HB3 -0.24 0.02 0.25 -0.04 2.79 2.77 1je6A1 ASN 113 HD21 -0.17 0.19 0.07 -0.04 7.03 7.08 1je6A1 ASN 113 HD22 -0.21 -0.01 0.02 -0.04 7.74 7.50 1je6A1 GLY 114 H 0.05 0.04 -0.42 -0.55 8.43 7.56 1je6A1 GLY 114 HA2 0.04 -0.03 0.17 -0.51 4.01 3.68 1je6A1 GLY 114 HA3 0.01 0.14 0.39 -0.51 4.01 4.04 1je6A1 GLU 115 H 0.18 0.40 -0.38 -0.55 8.60 8.26 1je6A1 GLU 115 HA 0.22 0.13 0.96 -0.75 4.29 4.85 1je6A1 GLU 115 HB2 0.15 0.09 0.06 -0.04 2.09 2.34 1je6A1 GLU 115 HB3 0.15 0.00 0.03 -0.04 1.99 2.12 1je6A1 GLU 115 HG2 0.08 0.00 -0.04 -0.04 2.34 2.35 1je6A1 GLU 115 HG3 0.06 0.06 -0.37 -0.04 2.34 2.05 1je6A1 LEU 116 H 0.24 0.12 0.15 -0.55 8.37 8.33 1je6A1 LEU 116 HA -0.22 0.21 0.60 -0.75 4.35 4.18 1je6A1 LEU 116 HB2 -0.05 -0.00 0.09 -0.04 1.64 1.64 1je6A1 LEU 116 HB3 0.05 -0.02 0.10 -0.04 1.64 1.74 1je6A1 LEU 116 HG -0.12 -0.05 -0.04 -0.04 1.64 1.40 1je6A1 LEU 116 HD13 -0.46 0.07 0.04 -0.04 0.93 0.54 1je6A1 LEU 116 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 1je6A1 PHE 117 H -0.32 0.18 0.49 -0.55 8.34 8.14 1je6A1 PHE 117 HA 0.01 0.06 0.67 -0.75 4.62 4.60 1je6A1 PHE 117 HB2 -0.00 0.07 0.29 -0.04 3.15 3.46 1je6A1 PHE 117 HB3 0.06 0.07 -0.11 -0.04 3.06 3.03 1je6A1 PHE 117 HD2 0.03 -0.01 -0.12 -0.04 7.28 7.14 1je6A1 PHE 117 HE2 -0.03 -0.01 -0.33 -0.04 7.38 6.97 1je6A1 PHE 117 HZ -0.04 0.02 -0.15 -0.04 7.32 7.11 1je6A1 LEU 118 H -0.42 0.03 0.39 -0.55 8.37 7.82 1je6A1 LEU 118 HA -0.10 0.18 0.71 -0.75 4.35 4.38 1je6A1 LEU 118 HB2 -0.24 0.15 -0.22 -0.04 1.64 1.28 1je6A1 LEU 118 HB3 -0.61 -0.07 0.03 -0.04 1.64 0.96 1je6A1 LEU 118 HG -0.01 -0.04 -0.25 -0.04 1.64 1.30 1je6A1 LEU 118 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 1je6A1 LEU 118 HD23 -0.18 0.01 -0.09 -0.04 0.89 0.59 1je6A1 SER 119 H -0.07 0.34 0.30 -0.55 8.46 8.48 1je6A1 SER 119 HA -0.20 0.32 1.16 -0.75 4.49 5.01 1je6A1 SER 119 HB2 -0.09 0.07 0.19 -0.04 3.95 4.08 1je6A1 SER 119 HB3 -0.27 -0.02 0.03 -0.04 3.93 3.63 1je6A1 GLN 120 H -0.15 0.69 0.43 -0.55 8.47 8.89 1je6A1 GLN 120 HA -0.06 0.29 1.10 -0.75 4.36 4.93 1je6A1 GLN 120 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.15 1je6A1 GLN 120 HB3 -0.10 0.02 -0.16 -0.04 2.02 1.74 1je6A1 GLN 120 HG2 -0.05 0.06 -0.16 -0.04 2.40 2.21 1je6A1 GLN 120 HG3 0.10 -0.07 -0.29 -0.04 2.39 2.09 1je6A1 GLN 120 HE21 -0.24 0.05 -0.09 -0.04 6.97 6.66 1je6A1 GLN 120 HE22 0.13 0.01 -0.11 -0.04 7.69 7.67 1je6A1 ASN 121 H -0.05 0.72 0.24 -0.55 8.53 8.89 1je6A1 ASN 121 HA -0.03 0.23 0.97 -0.75 4.76 5.17 1je6A1 ASN 121 HB2 -0.03 0.10 0.14 -0.04 2.88 3.05 1je6A1 ASN 121 HB3 -0.02 -0.12 0.32 -0.04 2.79 2.93 1je6A1 ASN 121 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 1je6A1 ASN 121 HD22 -0.01 0.06 0.03 -0.04 7.74 7.79 1je6A1 LEU 122 H -0.01 0.52 0.05 -0.55 8.37 8.38 1je6A1 LEU 122 HA -0.02 0.08 0.35 -0.75 4.35 4.01 1je6A1 LEU 122 HB2 0.01 0.01 -0.09 -0.04 1.64 1.53 1je6A1 LEU 122 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 1je6A1 LEU 122 HG -0.01 0.02 -0.28 -0.04 1.64 1.34 1je6A1 LEU 122 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 1je6A1 LEU 122 HD23 -0.00 -0.00 -0.17 -0.04 0.89 0.67 1je6A1 GLU 123 H 0.00 0.07 -0.35 -0.55 8.60 7.78 1je6A1 GLU 123 HA 0.01 0.20 0.67 -0.75 4.29 4.41 1je6A1 GLU 123 HB2 0.01 -0.09 0.04 -0.04 2.09 2.02 1je6A1 GLU 123 HB3 0.00 0.04 -0.04 -0.04 1.99 1.95 1je6A1 GLU 123 HG2 0.01 0.09 -0.02 -0.04 2.34 2.38 1je6A1 GLU 123 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1je6A1 THR 124 H -0.01 0.02 -0.07 -0.55 8.28 7.68 1je6A1 THR 124 HA -0.00 0.26 0.90 -0.75 4.39 4.80 1je6A1 THR 124 HB -0.01 0.04 0.10 -0.04 4.32 4.42 1je6A1 THR 124 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 1je6A1 GLN 125 H -0.02 0.35 0.18 -0.55 8.47 8.44 1je6A1 GLN 125 HA -0.05 0.03 0.28 -0.75 4.36 3.88 1je6A1 GLN 125 HB2 0.01 -0.01 -0.54 -0.04 2.15 1.57 1je6A1 GLN 125 HB3 -0.00 0.05 0.18 -0.04 2.02 2.21 1je6A1 GLN 125 HG2 0.05 -0.04 0.00 -0.04 2.40 2.37 1je6A1 GLN 125 HG3 -0.04 0.02 0.06 -0.04 2.39 2.39 1je6A1 GLN 125 HE21 -0.00 -0.04 -0.10 -0.04 6.97 6.79 1je6A1 GLN 125 HE22 -0.10 0.05 -0.08 -0.04 7.69 7.52 1je6A1 GLU 126 H -0.02 -0.02 -0.15 -0.55 8.60 7.87 1je6A1 GLU 126 HA -0.02 0.17 0.74 -0.75 4.29 4.43 1je6A1 GLU 126 HB2 -0.02 -0.10 0.05 -0.04 2.09 1.99 1je6A1 GLU 126 HB3 -0.01 0.09 0.04 -0.04 1.99 2.07 1je6A1 GLU 126 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 1je6A1 GLU 126 HG3 -0.01 0.02 -0.14 -0.04 2.34 2.16 1je6A1 SER 127 H -0.02 0.17 0.22 -0.55 8.46 8.29 1je6A1 SER 127 HA -0.04 0.30 1.15 -0.75 4.49 5.15 1je6A1 SER 127 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 1je6A1 SER 127 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1je6A1 THR 128 H -0.04 0.62 0.37 -0.55 8.28 8.69 1je6A1 THR 128 HA -0.01 0.15 0.88 -0.75 4.39 4.65 1je6A1 THR 128 HB -0.03 -0.05 0.10 -0.04 4.32 4.30 1je6A1 THR 128 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.98 1je6A1 VAL 129 H -0.00 0.21 0.08 -0.55 8.24 7.99 1je6A1 VAL 129 HA 0.01 0.20 0.75 -0.75 4.13 4.34 1je6A1 VAL 129 HB 0.01 -0.05 0.08 -0.04 2.12 2.12 1je6A1 VAL 129 HG13 0.05 0.12 -0.05 -0.04 0.97 1.04 1je6A1 VAL 129 HG23 0.01 -0.00 -0.03 -0.04 0.95 0.89 1je6A1 PRO 130 HA 0.03 0.03 0.41 -0.51 4.44 4.39 1je6A1 PRO 130 HB2 0.05 -0.01 -0.07 -0.04 2.28 2.21 1je6A1 PRO 130 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 1je6A1 PRO 130 HG2 0.08 -0.02 0.07 -0.04 2.03 2.12 1je6A1 PRO 130 HG3 0.07 0.13 -0.20 -0.04 2.03 1.98 1je6A1 PRO 130 HD2 0.04 0.29 -0.05 -0.04 3.68 3.93 1je6A1 PRO 130 HD3 0.01 0.11 -0.08 -0.04 3.65 3.64 1je6A1 GLN 131 H 0.02 0.12 0.12 -0.55 8.47 8.18 1je6A1 GLN 131 HA 0.02 0.14 0.39 -0.75 4.36 4.15 1je6A1 GLN 131 HB2 0.02 -0.03 0.20 -0.04 2.15 2.30 1je6A1 GLN 131 HB3 0.01 0.00 0.18 -0.04 2.02 2.17 1je6A1 GLN 131 HG2 0.01 -0.01 0.11 -0.04 2.40 2.47 1je6A1 GLN 131 HG3 0.01 -0.00 0.07 -0.04 2.39 2.42 1je6A1 GLN 131 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 1je6A1 GLN 131 HE22 0.01 0.01 0.02 -0.04 7.69 7.70 1je6A1 SER 132 H 0.03 0.92 0.16 -0.55 8.46 9.02 1je6A1 SER 132 HA 0.02 0.16 0.82 -0.75 4.49 4.74 1je6A1 SER 132 HB2 0.04 0.05 -0.18 -0.04 3.95 3.83 1je6A1 SER 132 HB3 0.05 -0.02 -0.00 -0.04 3.93 3.91 1je6A1 SER 133 H 0.01 0.19 0.17 -0.55 8.46 8.28 1je6A1 SER 133 HA 0.00 0.16 0.50 -0.75 4.49 4.40 1je6A1 SER 133 HB2 0.00 0.07 0.12 -0.04 3.95 4.11 1je6A1 SER 133 HB3 0.01 -0.04 0.21 -0.04 3.93 4.06 1je6A1 ARG 134 H 0.01 0.12 0.08 -0.55 8.46 8.13 1je6A1 ARG 134 HA -0.01 0.11 0.44 -0.75 4.34 4.13 1je6A1 ARG 134 HB2 0.01 0.08 0.12 -0.04 1.90 2.07 1je6A1 ARG 134 HB3 0.02 -0.03 0.17 -0.04 1.80 1.92 1je6A1 ARG 134 HG2 0.05 -0.10 -0.04 -0.04 1.67 1.54 1je6A1 ARG 134 HG3 0.04 0.05 -0.31 -0.04 1.67 1.41 1je6A1 ARG 134 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 1je6A1 ARG 134 HD3 0.04 -0.02 0.02 -0.04 3.22 3.21 1je6A1 ALA 135 H 0.04 0.00 -0.38 -0.55 8.40 7.52 1je6A1 ALA 135 HA 0.06 0.09 0.48 -0.75 4.34 4.22 1je6A1 ALA 135 HB3 0.10 0.03 0.13 -0.04 1.41 1.63 1je6A1 GLN 136 H 0.01 0.28 -0.33 -0.55 8.47 7.89 1je6A1 GLN 136 HA 0.02 0.09 0.70 -0.75 4.36 4.42 1je6A1 GLN 136 HB2 -0.00 0.06 0.21 -0.04 2.15 2.37 1je6A1 GLN 136 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.95 1je6A1 GLN 136 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.33 1je6A1 GLN 136 HG3 0.02 0.46 0.20 -0.04 2.39 3.03 1je6A1 GLN 136 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.85 1je6A1 GLN 136 HE22 0.01 0.02 -0.06 -0.04 7.69 7.62 1je6A1 THR 137 H -0.03 0.48 0.01 -0.55 8.28 8.19 1je6A1 THR 137 HA -0.06 0.02 0.43 -0.75 4.39 4.03 1je6A1 THR 137 HB -0.08 0.09 0.22 -0.04 4.32 4.51 1je6A1 THR 137 HG23 -0.09 -0.00 -0.02 -0.04 1.22 1.06 1je6A1 LEU 138 H -0.13 0.47 -0.07 -0.55 8.37 8.10 1je6A1 LEU 138 HA -0.34 0.04 0.34 -0.75 4.35 3.63 1je6A1 LEU 138 HB2 -0.23 0.06 0.17 -0.04 1.64 1.60 1je6A1 LEU 138 HB3 -0.90 -0.01 -0.06 -0.04 1.64 0.63 1je6A1 LEU 138 HG -0.31 0.01 0.07 -0.04 1.64 1.37 1je6A1 LEU 138 HD13 -0.20 -0.02 -0.03 -0.04 0.93 0.64 1je6A1 LEU 138 HD23 -0.89 -0.00 0.01 -0.04 0.89 -0.04 1je6A1 ALA 139 H -0.00 0.45 -0.20 -0.55 8.40 8.10 1je6A1 ALA 139 HA 0.10 -0.04 0.36 -0.75 4.34 4.01 1je6A1 ALA 139 HB3 0.08 0.08 0.21 -0.04 1.41 1.74 1je6A1 MET 140 H -0.05 0.65 -0.18 -0.55 8.47 8.34 1je6A1 MET 140 HA -0.04 -0.03 0.42 -0.75 4.52 4.11 1je6A1 MET 140 HB2 -0.03 0.07 0.16 -0.04 2.15 2.30 1je6A1 MET 140 HB3 -0.05 0.10 0.17 -0.04 2.03 2.21 1je6A1 MET 140 HG2 -0.03 -0.03 -0.05 -0.04 2.63 2.48 1je6A1 MET 140 HG3 -0.02 -0.05 0.05 -0.04 2.56 2.51 1je6A1 MET 140 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.01 1je6A1 ASN 141 H -0.12 0.60 -0.06 -0.55 8.53 8.40 1je6A1 ASN 141 HA -0.03 -0.01 0.46 -0.75 4.76 4.44 1je6A1 ASN 141 HB2 -0.23 0.09 0.19 -0.04 2.88 2.89 1je6A1 ASN 141 HB3 -0.15 0.03 -0.04 -0.04 2.79 2.58 1je6A1 ASN 141 HD21 -0.15 -0.08 -0.04 -0.04 7.03 6.72 1je6A1 ASN 141 HD22 -0.25 0.02 -0.06 -0.04 7.74 7.42 1je6A1 VAL 142 H -0.26 0.68 0.06 -0.55 8.24 8.17 1je6A1 VAL 142 HA -0.34 0.04 0.30 -0.75 4.13 3.38 1je6A1 VAL 142 HB -0.40 0.04 0.04 -0.04 2.12 1.77 1je6A1 VAL 142 HG13 -1.34 -0.02 -0.14 -0.04 0.97 -0.58 1je6A1 VAL 142 HG23 -0.38 0.04 0.00 -0.04 0.95 0.57 1je6A1 THR 143 H -0.25 0.56 -0.32 -0.55 8.28 7.72 1je6A1 THR 143 HA -0.15 0.03 0.51 -0.75 4.39 4.02 1je6A1 THR 143 HB 0.04 -0.08 -0.02 -0.04 4.32 4.22 1je6A1 THR 143 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.14 1je6A1 ASN 144 H -0.05 0.61 -0.02 -0.55 8.53 8.53 1je6A1 ASN 144 HA 0.02 -0.05 0.42 -0.75 4.76 4.40 1je6A1 ASN 144 HB2 0.03 0.11 0.23 -0.04 2.88 3.21 1je6A1 ASN 144 HB3 0.02 -0.08 0.03 -0.04 2.79 2.71 1je6A1 ASN 144 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 1je6A1 ASN 144 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 1je6A1 PHE 145 H 0.06 0.71 -0.06 -0.55 8.34 8.50 1je6A1 PHE 145 HA -0.16 0.00 0.31 -0.75 4.62 4.01 1je6A1 PHE 145 HB2 -0.56 -0.04 0.03 -0.04 3.15 2.54 1je6A1 PHE 145 HB3 -0.33 0.10 0.04 -0.04 3.06 2.83 1je6A1 PHE 145 HD2 -0.48 0.01 -0.08 -0.04 7.28 6.69 1je6A1 PHE 145 HE2 0.02 -0.05 -0.09 -0.04 7.38 7.23 1je6A1 PHE 145 HZ 0.02 -0.03 -0.09 -0.04 7.32 7.18 1je6A1 TRP 146 H 0.09 0.25 -0.67 -0.55 7.97 7.08 1je6A1 TRP 146 HA -0.26 0.04 0.40 -0.75 4.62 4.05 1je6A1 TRP 146 HB2 0.03 0.13 0.17 -0.04 3.23 3.51 1je6A1 TRP 146 HB3 0.03 -0.16 -0.07 -0.04 3.23 2.99 1je6A1 TRP 146 HD1 0.02 -0.01 -0.21 -0.04 7.22 6.98 1je6A1 TRP 146 HE1 0.21 -0.03 -0.05 -0.04 10.20 10.29 1je6A1 TRP 146 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.48 1je6A1 TRP 146 HZ2 -0.12 -0.03 -0.09 -0.04 7.44 7.16 1je6A1 TRP 146 HZ3 -0.28 -0.07 -0.11 -0.04 7.13 6.63 1je6A1 TRP 146 HH2 -1.42 -0.07 -0.12 -0.04 7.19 5.54 1je6A1 LYS 147 H 0.12 0.51 -0.01 -0.55 8.42 8.49 1je6A1 LYS 147 HA 0.04 -0.07 0.50 -0.75 4.32 4.03 1je6A1 LYS 147 HB2 0.03 -0.11 0.09 -0.04 1.87 1.84 1je6A1 LYS 147 HB3 0.08 0.02 0.12 -0.04 1.79 1.97 1je6A1 LYS 147 HG2 0.03 0.15 0.22 -0.04 1.46 1.82 1je6A1 LYS 147 HG3 -0.00 0.05 -0.15 -0.04 1.46 1.32 1je6A1 LYS 147 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1je6A1 LYS 147 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.52 1je6A1 LYS 147 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1je6A1 LYS 147 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1je6A1 GLU 148 H -0.07 0.50 -0.30 -0.55 8.60 8.19 1je6A1 GLU 148 HA -0.06 0.02 0.89 -0.75 4.29 4.38 1je6A1 ASP 149 H -0.08 0.13 0.15 -0.55 8.40 8.05 1je6A1 ALA 150 H -0.12 -0.10 -0.29 -0.55 8.40 7.35 1je6A1 MET 151 H -0.18 0.38 0.10 -0.55 8.47 8.22 1je6A1 LYS 152 H -0.28 0.03 -0.70 -0.55 8.42 6.92 1je6A1 THR 153 H -0.21 0.16 -0.03 -0.55 8.28 7.65 1je6A1 LYS 154 H -0.11 0.11 0.11 -0.55 8.42 7.98 1je6A1 THR 155 H 0.04 0.21 0.07 -0.55 8.28 8.06 1je6A1 THR 155 HA 0.22 0.22 0.78 -0.75 4.39 4.85 1je6A1 THR 155 HB 0.04 0.04 0.18 -0.04 4.32 4.54 1je6A1 THR 155 HG23 0.07 -0.01 0.13 -0.04 1.22 1.36 1je6A1 HIS 156 H 0.05 0.39 -1.00 -0.55 8.41 7.31 1je6A1 HIS 156 HA -0.10 0.08 0.40 -0.75 4.63 4.26 1je6A1 HIS 156 HB2 -0.16 0.01 0.03 -0.04 3.26 3.10 1je6A1 HIS 156 HB3 -0.20 -0.07 -0.14 -0.04 3.20 2.75 1je6A1 HIS 156 HD2 -0.20 -0.07 -0.06 -0.04 6.97 6.59 1je6A1 HIS 156 HE1 -1.07 -0.10 -0.06 -0.04 7.75 6.47 1je6A1 TYR 157 H 0.04 -0.08 -0.80 -0.55 8.29 6.91 1je6A1 TYR 157 HA -0.27 0.15 0.48 -0.75 4.56 4.17 1je6A1 TYR 157 HB2 -0.01 -0.04 0.12 -0.04 3.06 3.09 1je6A1 TYR 157 HB3 -0.04 -0.02 -0.04 -0.04 2.98 2.84 1je6A1 TYR 157 HD2 -0.03 0.01 0.11 -0.04 7.15 7.20 1je6A1 TYR 157 HE2 -0.12 -0.00 -0.03 -0.04 6.85 6.66 1je6A1 ARG 158 H 0.08 0.21 -0.09 -0.55 8.46 8.11 1je6A1 ARG 158 HA 0.03 0.15 0.40 -0.75 4.34 4.17 1je6A1 ARG 158 HB2 0.04 -0.05 0.19 -0.04 1.90 2.04 1je6A1 ARG 158 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 1je6A1 ARG 158 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 1je6A1 ARG 158 HG3 0.01 0.01 0.13 -0.04 1.67 1.78 1je6A1 ARG 158 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 1je6A1 ARG 158 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1je6A1 ALA 159 H -0.06 0.12 -0.85 -0.55 8.40 7.06 1je6A1 ALA 159 HA -0.04 0.09 0.49 -0.75 4.34 4.13 1je6A1 ALA 159 HB3 -0.08 0.08 -0.02 -0.04 1.41 1.35 1je6A1 MET 160 H -0.12 0.21 -0.41 -0.55 8.47 7.60 1je6A1 MET 160 HA -0.11 0.04 0.39 -0.75 4.52 4.08 1je6A1 MET 160 HB2 -0.17 0.06 0.26 -0.04 2.15 2.26 1je6A1 MET 160 HB3 -0.02 0.05 0.12 -0.04 2.03 2.14 1je6A1 MET 160 HG2 -0.03 -0.04 -0.06 -0.04 2.63 2.46 1je6A1 MET 160 HG3 -0.10 -0.04 0.04 -0.04 2.56 2.41 1je6A1 MET 160 HE3 -0.31 0.02 -0.03 -0.04 2.10 1.74 1je6A1 GLN 161 H -0.01 0.46 -0.18 -0.55 8.47 8.18 1je6A1 GLN 161 HA 0.01 0.01 0.38 -0.75 4.36 4.00 1je6A1 GLN 161 HB2 0.01 -0.03 0.02 -0.04 2.15 2.11 1je6A1 GLN 161 HB3 0.00 0.17 0.08 -0.04 2.02 2.23 1je6A1 GLN 161 HG2 0.01 0.06 -0.18 -0.04 2.40 2.25 1je6A1 GLN 161 HG3 0.01 0.01 -0.29 -0.04 2.39 2.08 1je6A1 GLN 161 HE21 0.03 0.05 0.17 -0.04 6.97 7.19 1je6A1 GLN 161 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 1je6A1 ALA 162 H -0.02 0.36 -0.30 -0.55 8.40 7.90 1je6A1 ALA 162 HA -0.01 0.02 0.40 -0.75 4.34 3.99 1je6A1 ALA 162 HB3 -0.02 0.04 0.10 -0.04 1.41 1.48 1je6A1 ASP 163 H -0.03 0.31 -0.70 -0.55 8.40 7.43 1je6A1 ASP 163 HA -0.04 0.05 0.52 -0.75 4.63 4.41 1je6A1 ASP 163 HB2 -0.06 0.27 0.18 -0.04 2.71 3.06 1je6A1 ASP 163 HB3 -0.05 0.02 0.13 -0.04 2.70 2.76 1je6A1 CYS 164 H 0.01 0.50 0.07 -0.55 8.50 8.53 1je6A1 CYS 164 HA 0.07 0.05 0.50 -0.75 4.58 4.44 1je6A1 CYS 164 HB2 0.23 -0.04 0.04 -0.04 2.97 3.17 1je6A1 CYS 164 HB3 0.17 0.03 0.05 -0.04 2.97 3.18 1je6A1 LEU 165 H 0.00 0.49 -0.29 -0.55 8.37 8.02 1je6A1 LEU 165 HA -0.01 -0.03 0.35 -0.75 4.35 3.91 1je6A1 LEU 165 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1je6A1 LEU 165 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 1je6A1 LEU 165 HG 0.01 0.07 0.08 -0.04 1.64 1.76 1je6A1 LEU 165 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1je6A1 LEU 165 HD23 0.01 -0.02 0.00 -0.04 0.89 0.84 1je6A1 GLN 166 H -0.04 0.50 -0.28 -0.55 8.47 8.09 1je6A1 GLN 166 HA -0.07 0.01 0.42 -0.75 4.36 3.98 1je6A1 GLN 166 HB2 -0.05 0.13 0.18 -0.04 2.15 2.37 1je6A1 GLN 166 HB3 -0.07 0.12 0.17 -0.04 2.02 2.20 1je6A1 GLN 166 HG2 -0.07 -0.06 0.05 -0.04 2.40 2.28 1je6A1 GLN 166 HG3 -0.05 -0.00 0.02 -0.04 2.39 2.32 1je6A1 GLN 166 HE21 -0.09 -0.02 -0.09 -0.04 6.97 6.72 1je6A1 GLN 166 HE22 -0.10 -0.05 -0.10 -0.04 7.69 7.39 1je6A1 LYS 167 H -0.10 0.47 -0.25 -0.55 8.42 7.98 1je6A1 LYS 167 HA -0.43 0.00 0.41 -0.75 4.32 3.55 1je6A1 LYS 167 HB2 -0.07 0.08 0.18 -0.04 1.87 2.01 1je6A1 LYS 167 HB3 -0.49 -0.07 -0.01 -0.04 1.79 1.18 1je6A1 LYS 167 HG2 -0.14 -0.06 -0.01 -0.04 1.46 1.21 1je6A1 LYS 167 HG3 -0.08 0.26 0.06 -0.04 1.46 1.66 1je6A1 LYS 167 HD2 0.09 -0.03 -0.12 -0.04 1.69 1.58 1je6A1 LYS 167 HD3 0.22 -0.04 -0.06 -0.04 1.68 1.75 1je6A1 LYS 167 HE2 0.03 -0.03 -0.10 -0.04 2.99 2.85 1je6A1 LYS 167 HE3 -0.02 0.03 -0.12 -0.04 2.99 2.84 1je6A1 LEU 168 H -0.11 1.00 -0.05 -0.55 8.37 8.67 1je6A1 LEU 168 HA -0.09 -0.04 0.31 -0.75 4.35 3.78 1je6A1 LEU 168 HB2 -0.02 0.12 0.07 -0.04 1.64 1.77 1je6A1 LEU 168 HB3 -0.05 0.07 0.01 -0.04 1.64 1.64 1je6A1 LEU 168 HG -0.00 -0.06 -0.24 -0.04 1.64 1.30 1je6A1 LEU 168 HD13 0.01 -0.01 -0.35 -0.04 0.93 0.54 1je6A1 LEU 168 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.64 1je6A1 GLN 169 H -0.10 0.66 -0.16 -0.55 8.47 8.33 1je6A1 GLN 169 HA -0.09 -0.01 0.38 -0.75 4.36 3.89 1je6A1 GLN 169 HB2 -0.08 0.12 0.15 -0.04 2.15 2.30 1je6A1 GLN 169 HB3 -0.06 -0.04 0.02 -0.04 2.02 1.90 1je6A1 GLN 169 HG2 -0.04 -0.05 0.01 -0.04 2.40 2.29 1je6A1 GLN 169 HG3 -0.05 0.03 0.06 -0.04 2.39 2.39 1je6A1 GLN 169 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.84 1je6A1 GLN 169 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.56 1je6A1 ARG 170 H -0.19 0.59 -0.20 -0.55 8.46 8.11 1je6A1 ARG 170 HA -0.08 0.01 0.44 -0.75 4.34 3.96 1je6A1 ARG 170 HB2 -0.17 0.12 0.14 -0.04 1.90 1.95 1je6A1 ARG 170 HB3 -0.39 0.04 0.18 -0.04 1.80 1.59 1je6A1 ARG 170 HG2 -0.05 -0.04 -0.09 -0.04 1.67 1.46 1je6A1 ARG 170 HG3 -0.07 -0.01 0.04 -0.04 1.67 1.59 1je6A1 ARG 170 HD2 -0.11 0.02 -0.03 -0.04 3.22 3.06 1je6A1 ARG 170 HD3 -0.12 -0.03 -0.03 -0.04 3.22 3.01 1je6A1 TYR 171 H -0.32 0.85 -0.02 -0.55 8.29 8.25 1je6A1 TYR 171 HA -0.12 -0.00 0.41 -0.75 4.56 4.10 1je6A1 TYR 171 HB2 -0.20 0.11 0.07 -0.04 3.06 2.99 1je6A1 TYR 171 HB3 -0.28 -0.07 -0.04 -0.04 2.98 2.55 1je6A1 TYR 171 HD2 -0.23 -0.02 -0.12 -0.04 7.15 6.74 1je6A1 TYR 171 HE2 0.08 -0.04 -0.08 -0.04 6.85 6.77 1je6A1 LEU 172 H -0.06 0.56 -0.21 -0.55 8.37 8.12 1je6A1 LEU 172 HA -0.09 -0.06 0.45 -0.75 4.35 3.90 1je6A1 LEU 172 HB2 -0.13 0.13 0.14 -0.04 1.64 1.74 1je6A1 LEU 172 HB3 -0.20 -0.02 0.00 -0.04 1.64 1.38 1je6A1 LEU 172 HG -0.16 0.14 0.02 -0.04 1.64 1.59 1je6A1 LEU 172 HD13 -0.34 -0.03 -0.08 -0.04 0.93 0.44 1je6A1 LEU 172 HD23 -0.39 -0.03 -0.02 -0.04 0.89 0.40 1je6A1 LYS 173 H -0.05 0.51 -0.14 -0.55 8.42 8.18 1je6A1 LYS 173 HA -0.03 0.03 0.42 -0.75 4.32 3.99 1je6A1 LYS 173 HB2 -0.04 0.02 0.15 -0.04 1.87 1.97 1je6A1 LYS 173 HB3 -0.03 0.14 0.22 -0.04 1.79 2.07 1je6A1 LYS 173 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.26 1je6A1 LYS 173 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1je6A1 LYS 173 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.61 1je6A1 LYS 173 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.58 1je6A1 LYS 173 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1je6A1 LYS 173 HE3 -0.04 0.07 -0.02 -0.04 2.99 2.95 1je6A1 SER 174 H 0.01 0.43 -0.18 -0.55 8.46 8.17 1je6A1 SER 174 HA 0.01 0.05 0.39 -0.75 4.49 4.19 1je6A1 SER 174 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 1je6A1 SER 174 HB3 0.04 0.04 0.12 -0.04 3.93 4.10 1je6A1 GLY 175 H -0.01 0.33 -0.81 -0.55 8.43 7.40 1je6A1 GLY 175 HA2 0.00 0.05 0.36 -0.51 4.01 3.92 1je6A1 GLY 175 HA3 0.02 0.18 0.54 -0.51 4.01 4.24 1je6A1 VAL 176 H 0.01 0.21 -0.37 -0.55 8.24 7.53 1je6A1 VAL 176 HA 0.06 0.06 0.23 -0.75 4.13 3.72 1je6A1 VAL 176 HB -0.09 0.02 -0.05 -0.04 2.12 1.96 1je6A1 VAL 176 HG13 0.03 -0.01 -0.04 -0.04 0.97 0.91 1je6A1 VAL 176 HG23 -0.04 0.00 -0.03 -0.04 0.95 0.85 1je6A1 ALA 177 H 0.00 0.01 -0.71 -0.55 8.40 7.15 1je6A1 ALA 177 HA 0.09 0.26 0.98 -0.75 4.34 4.91 1je6A1 ALA 177 HB3 0.00 -0.01 -0.05 -0.04 1.41 1.32 1je6A1 ILE 178 H 0.03 0.24 0.09 -0.55 8.25 8.07 1je6A1 ILE 178 HA 0.07 0.10 0.51 -0.75 4.18 4.11 1je6A1 ILE 178 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 1je6A1 ILE 178 HG12 0.03 0.01 0.05 -0.04 1.49 1.53 1je6A1 ILE 178 HG13 0.05 0.01 0.15 -0.04 1.21 1.37 1je6A1 ILE 178 HG23 0.03 0.07 -0.03 -0.04 0.93 0.95 1je6A1 ILE 178 HD13 0.02 0.00 0.05 -0.04 0.88 0.92 1je6A1 ARG 179 H 0.07 0.30 -0.22 -0.55 8.46 8.05 1je6A1 ARG 179 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1je6A1 ARG 179 HB2 0.02 -0.02 0.04 -0.04 1.90 1.91 1je6A1 ARG 179 HB3 0.04 -0.00 0.03 -0.04 1.80 1.83 1je6A1 ARG 179 HG2 0.09 0.06 -0.14 -0.04 1.67 1.63 1je6A1 ARG 179 HG3 0.11 0.03 -0.22 -0.04 1.67 1.54 1je6A1 ARG 179 HD2 0.06 -0.03 -0.06 -0.04 3.22 3.15 1je6A1 ARG 179 HD3 0.18 -0.02 -0.06 -0.04 3.22 3.28 1je6A1 ARG 180 H 0.14 0.22 -0.64 -0.55 8.46 7.63 1je6A1 ARG 180 HA 0.07 0.13 0.62 -0.75 4.34 4.40 1je6A1 ARG 180 HB2 0.29 0.15 0.04 -0.04 1.90 2.33 1je6A1 ARG 180 HB3 -0.01 -0.03 0.12 -0.04 1.80 1.85 1je6A1 ARG 180 HG2 0.10 -0.03 -0.02 -0.04 1.67 1.68 1je6A1 ARG 180 HG3 0.16 -0.04 -0.09 -0.04 1.67 1.66 1je6A1 ARG 180 HD2 0.20 0.05 0.06 -0.04 3.22 3.49 1je6A1 ARG 180 HD3 0.04 -0.01 0.04 -0.04 3.22 3.25 1je6A1 THR 181 H 0.14 0.39 -0.42 -0.55 8.28 7.84 1je6A1 THR 181 HA 0.29 0.09 0.43 -0.75 4.39 4.45 1je6A1 THR 181 HB 0.11 0.01 0.16 -0.04 4.32 4.55 1je6A1 THR 181 HG23 0.15 -0.00 -0.06 -0.04 1.22 1.27 1je6A1 VAL 182 H 0.30 0.56 0.31 -0.55 8.24 8.85 1je6A1 VAL 182 HA 0.11 0.21 1.00 -0.75 4.13 4.69 1je6A1 VAL 182 HB 0.20 -0.24 0.19 -0.04 2.12 2.22 1je6A1 VAL 182 HG13 0.07 0.04 -0.02 -0.04 0.97 1.02 1je6A1 VAL 182 HG23 0.09 0.03 -0.24 -0.04 0.95 0.80 1je6A1 PRO 183 HA 0.01 0.06 0.45 -0.51 4.44 4.45 1je6A1 PRO 183 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 1je6A1 PRO 183 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1je6A1 PRO 183 HG2 0.05 -0.02 0.05 -0.04 2.03 2.08 1je6A1 PRO 183 HG3 0.09 0.04 0.02 -0.04 2.03 2.14 1je6A1 PRO 183 HD2 0.06 0.07 0.19 -0.04 3.68 3.95 1je6A1 PRO 183 HD3 0.09 0.21 -0.05 -0.04 3.65 3.86 1je6A1 PRO 184 HA 0.11 0.30 0.44 -0.51 4.44 4.77 1je6A1 PRO 184 HB2 -0.13 -0.05 -0.17 -0.04 2.28 1.89 1je6A1 PRO 184 HB3 -0.32 0.01 -0.09 -0.04 2.02 1.58 1je6A1 PRO 184 HG2 -0.19 -0.03 0.00 -0.04 2.03 1.78 1je6A1 PRO 184 HG3 -0.50 -0.00 -0.05 -0.04 2.03 1.43 1je6A1 PRO 184 HD2 -0.18 0.05 0.19 -0.04 3.68 3.69 1je6A1 PRO 184 HD3 -0.96 0.19 0.10 -0.04 3.65 2.94 1je6A1 MET 185 H 0.09 0.75 0.31 -0.55 8.47 9.07 1je6A1 MET 185 HA 0.01 0.06 0.63 -0.75 4.52 4.47 1je6A1 MET 185 HB2 0.04 -0.10 0.15 -0.04 2.15 2.19 1je6A1 MET 185 HB3 0.02 -0.00 -0.00 -0.04 2.03 2.01 1je6A1 MET 185 HG2 0.04 0.19 0.07 -0.04 2.63 2.88 1je6A1 MET 185 HG3 0.02 -0.10 -0.01 -0.04 2.56 2.44 1je6A1 MET 185 HE3 0.02 -0.02 0.04 -0.04 2.10 2.10 1je6A1 VAL 186 H -0.03 0.15 0.18 -0.55 8.24 7.99 1je6A1 VAL 186 HA -0.12 0.27 0.86 -0.75 4.13 4.38 1je6A1 VAL 186 HB -0.19 -0.02 0.03 -0.04 2.12 1.89 1je6A1 VAL 186 HG13 -0.71 -0.02 -0.15 -0.04 0.97 0.05 1je6A1 VAL 186 HG23 -0.44 0.04 -0.16 -0.04 0.95 0.34 1je6A1 ASN 187 H -0.06 0.28 0.17 -0.55 8.53 8.37 1je6A1 ASN 187 HA 0.01 0.05 0.62 -0.75 4.76 4.69 1je6A1 ASN 187 HB2 0.01 0.10 -0.12 -0.04 2.88 2.83 1je6A1 ASN 187 HB3 0.02 0.04 0.01 -0.04 2.79 2.82 1je6A1 ASN 187 HD21 0.01 -0.04 -0.16 -0.04 7.03 6.80 1je6A1 ASN 187 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 1je6A1 VAL 188 H 0.05 0.20 0.17 -0.55 8.24 8.11 1je6A1 VAL 188 HA 0.12 0.36 1.17 -0.75 4.13 5.02 1je6A1 VAL 188 HB 0.13 0.03 0.16 -0.04 2.12 2.40 1je6A1 VAL 188 HG13 0.38 -0.02 -0.19 -0.04 0.97 1.10 1je6A1 VAL 188 HG23 0.07 0.01 -0.15 -0.04 0.95 0.83 1je6A1 THR 189 H 0.12 0.61 0.41 -0.55 8.28 8.87 1je6A1 THR 189 HA 0.03 0.19 1.07 -0.75 4.39 4.93 1je6A1 THR 189 HB -0.01 0.03 -0.04 -0.04 4.32 4.26 1je6A1 THR 189 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96 1je6A1 CYS 190 H -0.00 0.19 0.19 -0.55 8.50 8.33 1je6A1 CYS 190 HA -0.06 0.31 0.99 -0.75 4.58 5.07 1je6A1 CYS 190 HB2 -0.02 -0.04 0.15 -0.04 2.97 3.02 1je6A1 CYS 190 HB3 -0.05 0.02 0.04 -0.04 2.97 2.94 1je6A1 SER 191 H -0.09 0.79 0.28 -0.55 8.46 8.90 1je6A1 GLU 192 H -0.07 0.17 0.10 -0.55 8.60 8.26 1je6A1 GLU 192 HA -0.05 0.08 0.30 -0.75 4.29 3.86 1je6A1 GLU 192 HB2 -0.07 -0.00 0.11 -0.04 2.09 2.09 1je6A1 GLU 192 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 1je6A1 GLU 192 HG2 -0.08 -0.05 -0.03 -0.04 2.34 2.13 1je6A1 GLU 192 HG3 -0.10 -0.04 -0.21 -0.04 2.34 1.95 1je6A1 VAL 193 H -0.05 -0.01 -0.38 -0.55 8.24 7.26 1je6A1 VAL 193 HA -0.06 0.10 0.62 -0.75 4.13 4.03 1je6A1 VAL 193 HB -0.04 0.01 0.05 -0.04 2.12 2.10 1je6A1 VAL 193 HG13 -0.03 -0.02 0.03 -0.04 0.97 0.90 1je6A1 VAL 193 HG23 -0.04 0.00 -0.03 -0.04 0.95 0.85 1je6A1 SER 194 H -0.05 0.68 0.30 -0.55 8.46 8.84 1je6A1 SER 194 HA -0.03 0.07 0.50 -0.75 4.49 4.28 1je6A1 SER 194 HB2 -0.04 0.14 -0.31 -0.04 3.95 3.70 1je6A1 SER 194 HB3 -0.05 0.09 -0.18 -0.04 3.93 3.75 1je6A1 GLU 195 H -0.03 0.17 0.12 -0.55 8.60 8.31 1je6A1 GLU 195 HA -0.02 0.04 0.40 -0.75 4.29 3.95 1je6A1 GLU 195 HB2 -0.02 -0.01 0.20 -0.04 2.09 2.22 1je6A1 GLU 195 HB3 -0.02 0.04 0.19 -0.04 1.99 2.16 1je6A1 GLU 195 HG2 -0.02 0.02 0.05 -0.04 2.34 2.35 1je6A1 GLU 195 HG3 -0.02 -0.01 0.08 -0.04 2.34 2.35 1je6A1 GLY 196 H -0.03 0.23 0.42 -0.55 8.43 8.50 1je6A1 GLY 196 HA2 -0.03 -0.01 0.47 -0.51 4.01 3.93 1je6A1 GLY 196 HA3 -0.03 0.06 0.50 -0.51 4.01 4.03 1je6A1 ASN 197 H -0.05 0.08 -0.96 -0.55 8.53 7.05 1je6A1 ASN 197 HA -0.08 0.40 1.09 -0.75 4.76 5.41 1je6A1 ASN 197 HB2 -0.07 -0.05 -0.16 -0.04 2.88 2.56 1je6A1 ASN 197 HB3 -0.09 -0.07 0.01 -0.04 2.79 2.60 1je6A1 ASN 197 HD21 -0.04 -0.01 -0.06 -0.04 7.03 6.88 1je6A1 ASN 197 HD22 -0.05 -0.07 -0.09 -0.04 7.74 7.49 1je6A1 ILE 198 H -0.14 0.36 0.20 -0.55 8.25 8.13 1je6A1 ILE 198 HA -0.10 0.19 0.41 -0.75 4.18 3.92 1je6A1 ILE 198 HB -0.11 0.05 0.01 -0.04 1.89 1.80 1je6A1 ILE 198 HG12 -0.12 0.03 -0.38 -0.04 1.49 0.98 1je6A1 ILE 198 HG13 -0.20 -0.06 -0.09 -0.04 1.21 0.83 1je6A1 ILE 198 HG23 -0.07 -0.01 -0.06 -0.04 0.93 0.76 1je6A1 ILE 198 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.56 1je6A1 THR 199 H -0.12 0.47 -0.03 -0.55 8.28 8.05 1je6A1 THR 199 HA -0.24 0.16 0.88 -0.75 4.39 4.43 1je6A1 THR 199 HB -0.12 -0.14 -0.15 -0.04 4.32 3.86 1je6A1 THR 199 HG23 -0.15 0.01 -0.25 -0.04 1.22 0.79 1je6A1 VAL 200 H -0.41 0.58 0.39 -0.55 8.24 8.25 1je6A1 VAL 200 HA -0.13 0.33 1.07 -0.75 4.13 4.66 1je6A1 VAL 200 HB -0.35 0.01 -0.03 -0.04 2.12 1.71 1je6A1 VAL 200 HG13 -0.31 -0.00 -0.16 -0.04 0.97 0.45 1je6A1 VAL 200 HG23 -1.54 0.02 0.05 -0.04 0.95 -0.56 1je6A1 THR 201 H 0.13 0.61 0.34 -0.55 8.28 8.82 1je6A1 THR 201 HA 0.38 0.24 1.15 -0.75 4.39 5.41 1je6A1 THR 201 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 1je6A1 THR 201 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 1je6A1 CYS 202 H 0.40 0.64 0.33 -0.55 8.50 9.32 1je6A1 CYS 202 HA 0.04 0.14 0.81 -0.75 4.58 4.82 1je6A1 CYS 202 HB2 -0.73 -0.03 -0.03 -0.04 2.97 2.14 1je6A1 CYS 202 HB3 -0.24 -0.07 0.16 -0.04 2.97 2.78 1je6A1 ARG 203 H 0.04 0.74 0.31 -0.55 8.46 9.00 1je6A1 ARG 203 HA 0.21 0.22 1.23 -0.75 4.34 5.25 1je6A1 ARG 203 HB2 0.06 0.04 0.16 -0.04 1.90 2.13 1je6A1 ARG 203 HB3 0.13 0.03 -0.03 -0.04 1.80 1.89 1je6A1 ARG 203 HG2 0.17 0.01 -0.14 -0.04 1.67 1.67 1je6A1 ARG 203 HG3 0.07 -0.05 -0.27 -0.04 1.67 1.38 1je6A1 ARG 203 HD2 0.01 0.01 -0.08 -0.04 3.22 3.11 1je6A1 ARG 203 HD3 0.02 0.01 -0.09 -0.04 3.22 3.12 1je6A1 ALA 204 H 0.15 0.41 0.24 -0.55 8.40 8.66 1je6A1 ALA 204 HA 0.02 0.33 0.81 -0.75 4.34 4.75 1je6A1 ALA 204 HB3 -0.04 -0.02 -0.07 -0.04 1.41 1.23 1je6A1 SER 205 H 0.15 0.57 0.30 -0.55 8.46 8.94 1je6A1 SER 205 HA 0.10 0.18 1.05 -0.75 4.49 5.06 1je6A1 SER 205 HB2 0.03 -0.09 0.10 -0.04 3.95 3.95 1je6A1 SER 205 HB3 0.09 0.01 -0.19 -0.04 3.93 3.80 1je6A1 SER 206 H -0.09 0.12 0.20 -0.55 8.46 8.14 1je6A1 SER 206 HA -0.08 -0.07 0.36 -0.75 4.49 3.95 1je6A1 SER 206 HB2 0.03 0.11 0.02 -0.04 3.95 4.07 1je6A1 SER 206 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1je6A1 PHE 207 H -0.44 0.20 0.15 -0.55 8.34 7.70 1je6A1 PHE 207 HA 0.02 0.38 0.90 -0.75 4.62 5.17 1je6A1 PHE 207 HB2 -0.46 0.13 -0.05 -0.04 3.15 2.73 1je6A1 PHE 207 HB3 -0.18 -0.05 -0.31 -0.04 3.06 2.48 1je6A1 PHE 207 HD2 0.01 0.11 -0.51 -0.04 7.28 6.85 1je6A1 PHE 207 HE2 0.01 0.12 -0.26 -0.04 7.38 7.21 1je6A1 PHE 207 HZ 0.04 -0.01 -0.30 -0.04 7.32 7.01 1je6A1 TYR 208 H 0.36 0.51 0.34 -0.55 8.29 8.96 1je6A1 TYR 208 HA 0.33 -0.01 0.63 -0.75 4.56 4.76 1je6A1 TYR 208 HB2 0.17 -0.01 -0.10 -0.04 3.06 3.07 1je6A1 TYR 208 HB3 0.16 0.15 0.15 -0.04 2.98 3.40 1je6A1 TYR 208 HD2 0.25 0.14 -0.07 -0.04 7.15 7.42 1je6A1 TYR 208 HE2 0.18 -0.03 0.03 -0.04 6.85 6.98 1je6A1 PRO 209 HA -1.02 0.12 0.37 -0.51 4.44 3.40 1je6A1 PRO 209 HB2 -0.27 -0.05 0.05 -0.04 2.28 1.96 1je6A1 PRO 209 HB3 -0.53 0.02 0.16 -0.04 2.02 1.63 1je6A1 PRO 209 HG2 -0.17 0.01 0.08 -0.04 2.03 1.90 1je6A1 PRO 209 HG3 -0.42 0.09 0.02 -0.04 2.03 1.67 1je6A1 PRO 209 HD2 -0.18 0.03 0.26 -0.04 3.68 3.75 1je6A1 PRO 209 HD3 0.03 0.18 0.32 -0.04 3.65 4.13 1je6A1 ARG 210 H -0.38 0.12 0.12 -0.55 8.46 7.77 1je6A1 ARG 210 HA -0.41 0.12 0.34 -0.75 4.34 3.64 1je6A1 ARG 210 HB2 -1.07 0.02 0.09 -0.04 1.90 0.90 1je6A1 ARG 210 HB3 -0.34 -0.04 0.11 -0.04 1.80 1.49 1je6A1 ARG 210 HG2 -0.22 -0.01 -0.25 -0.04 1.67 1.15 1je6A1 ARG 210 HG3 -0.49 0.05 0.03 -0.04 1.67 1.22 1je6A1 ARG 210 HD2 -0.18 0.01 -0.00 -0.04 3.22 3.01 1je6A1 ARG 210 HD3 -0.16 -0.02 -0.03 -0.04 3.22 2.97 1je6A1 ASN 211 H -0.17 0.01 -0.17 -0.55 8.53 7.64 1je6A1 ASN 211 HA -0.10 0.03 0.43 -0.75 4.76 4.36 1je6A1 ASN 211 HB2 -0.19 -0.04 0.11 -0.04 2.88 2.72 1je6A1 ASN 211 HB3 -0.14 0.04 0.01 -0.04 2.79 2.66 1je6A1 ASN 211 HD21 -0.21 0.26 0.15 -0.04 7.03 7.19 1je6A1 ASN 211 HD22 -0.21 -0.06 0.08 -0.04 7.74 7.51 1je6A1 ILE 212 H -0.07 0.26 0.31 -0.55 8.25 8.20 1je6A1 ILE 212 HA -0.10 0.20 0.82 -0.75 4.18 4.34 1je6A1 ILE 212 HB -0.26 0.12 -0.31 -0.04 1.89 1.40 1je6A1 ILE 212 HG12 -0.19 -0.03 -0.08 -0.04 1.49 1.15 1je6A1 ILE 212 HG13 -0.23 0.05 0.02 -0.04 1.21 1.01 1je6A1 ILE 212 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.59 1je6A1 ILE 212 HD13 -0.84 -0.02 -0.18 -0.04 0.88 -0.19 1je6A1 THR 213 H -0.11 0.46 0.29 -0.55 8.28 8.37 1je6A1 THR 213 HA -0.03 0.14 0.90 -0.75 4.39 4.65 1je6A1 THR 213 HB -0.07 -0.03 0.13 -0.04 4.32 4.31 1je6A1 THR 213 HG23 0.05 -0.00 -0.15 -0.04 1.22 1.08 1je6A1 LEU 214 H 0.11 0.24 0.14 -0.55 8.37 8.32 1je6A1 LEU 214 HA -0.00 0.31 0.92 -0.75 4.35 4.81 1je6A1 LEU 214 HB2 0.15 -0.02 -0.03 -0.04 1.64 1.70 1je6A1 LEU 214 HB3 0.01 -0.04 -0.15 -0.04 1.64 1.42 1je6A1 LEU 214 HG -0.07 -0.00 -0.39 -0.04 1.64 1.14 1je6A1 LEU 214 HD13 0.01 -0.00 -0.20 -0.04 0.93 0.70 1je6A1 LEU 214 HD23 -0.15 0.03 -0.04 -0.04 0.89 0.70 1je6A1 THR 215 H 0.01 0.57 0.24 -0.55 8.28 8.55 1je6A1 THR 215 HA 0.13 0.05 0.62 -0.75 4.39 4.44 1je6A1 THR 215 HB 0.28 0.07 -0.13 -0.04 4.32 4.50 1je6A1 THR 215 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 1je6A1 TRP 216 H 0.23 0.09 0.14 -0.55 7.97 7.88 1je6A1 TRP 216 HA 0.12 0.24 0.78 -0.75 4.62 5.00 1je6A1 TRP 216 HB2 0.03 -0.05 0.03 -0.04 3.23 3.21 1je6A1 TRP 216 HB3 0.20 0.03 -0.04 -0.04 3.23 3.38 1je6A1 TRP 216 HD1 -0.14 -0.03 -0.24 -0.04 7.22 6.77 1je6A1 TRP 216 HE1 -0.03 0.16 -0.27 -0.04 10.20 10.02 1je6A1 TRP 216 HE3 0.23 0.04 -0.17 -0.04 7.59 7.65 1je6A1 TRP 216 HZ2 0.00 -0.11 -0.55 -0.04 7.44 6.75 1je6A1 TRP 216 HZ3 0.14 0.06 -0.42 -0.04 7.13 6.87 1je6A1 TRP 216 HH2 0.04 0.03 -0.26 -0.04 7.19 6.96 1je6A1 ARG 217 H 0.51 0.42 0.30 -0.55 8.46 9.14 1je6A1 ARG 217 HA 0.14 0.32 0.80 -0.75 4.34 4.84 1je6A1 ARG 217 HB2 0.13 0.03 -0.06 -0.04 1.90 1.96 1je6A1 ARG 217 HB3 0.03 -0.15 -0.42 -0.04 1.80 1.22 1je6A1 ARG 217 HG2 0.04 -0.02 -0.55 -0.04 1.67 1.10 1je6A1 ARG 217 HG3 0.11 0.00 -0.57 -0.04 1.67 1.17 1je6A1 ARG 217 HD2 0.07 -0.05 -0.21 -0.04 3.22 2.99 1je6A1 ARG 217 HD3 -0.02 0.07 -0.24 -0.04 3.22 2.99 1je6A1 GLN 218 H -0.03 0.51 0.16 -0.55 8.47 8.57 1je6A1 GLN 218 HA -0.88 0.18 0.75 -0.75 4.36 3.66 1je6A1 GLN 218 HB2 -0.19 -0.01 0.06 -0.04 2.15 1.96 1je6A1 GLN 218 HB3 -0.12 -0.01 0.18 -0.04 2.02 2.03 1je6A1 GLN 218 HG2 -0.23 0.01 -0.12 -0.04 2.40 2.02 1je6A1 GLN 218 HG3 -0.76 0.01 0.01 -0.04 2.39 1.60 1je6A1 GLN 218 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 1je6A1 GLN 218 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.63 1je6A1 ASP 219 H -0.29 1.04 0.30 -0.55 8.40 8.90 1je6A1 ASP 219 HA -0.08 0.14 0.40 -0.75 4.63 4.33 1je6A1 ASP 219 HB2 -0.09 0.04 -0.26 -0.04 2.71 2.36 1je6A1 ASP 219 HB3 -0.05 -0.01 0.14 -0.04 2.70 2.74 1je6A1 GLY 220 H -0.06 -0.01 -1.34 -0.55 8.43 6.47 1je6A1 GLY 220 HA2 -0.01 0.00 0.16 -0.51 4.01 3.64 1je6A1 GLY 220 HA3 -0.03 0.15 0.63 -0.51 4.01 4.25 1je6A1 VAL 221 H -0.03 0.48 0.11 -0.55 8.24 8.24 1je6A1 VAL 221 HA -0.02 0.15 0.77 -0.75 4.13 4.28 1je6A1 VAL 221 HB -0.00 -0.03 0.09 -0.04 2.12 2.14 1je6A1 VAL 221 HG13 0.01 0.06 -0.04 -0.04 0.97 0.97 1je6A1 VAL 221 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 1je6A1 SER 222 H 0.00 0.12 0.15 -0.55 8.46 8.18 1je6A1 SER 222 HA 0.09 0.22 0.48 -0.75 4.49 4.53 1je6A1 SER 222 HB2 0.06 -0.06 0.09 -0.04 3.95 3.99 1je6A1 SER 222 HB3 0.12 0.06 -0.00 -0.04 3.93 4.07 1je6A1 LEU 223 H 0.18 0.43 0.24 -0.55 8.37 8.67 1je6A1 LEU 223 HA 0.11 0.04 0.50 -0.75 4.35 4.25 1je6A1 LEU 223 HB2 0.20 -0.00 0.07 -0.04 1.64 1.87 1je6A1 LEU 223 HB3 0.12 0.01 -0.10 -0.04 1.64 1.63 1je6A1 LEU 223 HG 0.14 -0.01 0.02 -0.04 1.64 1.76 1je6A1 LEU 223 HD13 0.18 0.03 -0.18 -0.04 0.93 0.91 1je6A1 LEU 223 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 1je6A1 SER 224 H 0.10 0.10 0.16 -0.55 8.46 8.28 1je6A1 SER 224 HA 0.14 0.06 0.34 -0.75 4.49 4.28 1je6A1 SER 224 HB2 0.11 0.06 0.01 -0.04 3.95 4.09 1je6A1 SER 224 HB3 0.09 0.04 0.14 -0.04 3.93 4.16 1je6A1 HIS 225 H 0.28 0.14 0.16 -0.55 8.41 8.45 1je6A1 HIS 225 HA 0.65 0.04 0.47 -0.75 4.63 5.04 1je6A1 HIS 225 HB2 0.12 0.02 0.21 -0.04 3.26 3.56 1je6A1 HIS 225 HB3 0.09 -0.00 0.26 -0.04 3.20 3.50 1je6A1 HIS 225 HD2 -0.15 0.01 0.05 -0.04 6.97 6.83 1je6A1 HIS 225 HE1 -0.67 -0.00 0.00 -0.04 7.75 7.03 1je6A1 ASN 226 H 0.26 0.14 0.57 -0.55 8.53 8.95 1je6A1 ASN 226 HA 0.28 0.07 0.40 -0.75 4.76 4.76 1je6A1 ASN 226 HB2 0.15 -0.03 0.15 -0.04 2.88 3.11 1je6A1 ASN 226 HB3 0.19 0.43 0.43 -0.04 2.79 3.81 1je6A1 ASN 226 HD21 0.06 -0.04 -0.15 -0.04 7.03 6.86 1je6A1 ASN 226 HD22 0.08 0.03 -0.40 -0.04 7.74 7.41 1je6A1 THR 227 H 0.11 0.62 0.24 -0.55 8.28 8.70 1je6A1 THR 227 HA 0.02 0.10 0.71 -0.75 4.39 4.47 1je6A1 THR 227 HB 0.06 0.04 0.13 -0.04 4.32 4.52 1je6A1 THR 227 HG23 0.02 -0.02 0.14 -0.04 1.22 1.32 1je6A1 GLN 228 H -0.05 -0.15 -0.15 -0.55 8.47 7.57 1je6A1 GLN 228 HA -0.18 0.36 1.08 -0.75 4.36 4.86 1je6A1 GLN 228 HB2 -1.17 -0.06 -0.00 -0.04 2.15 0.88 1je6A1 GLN 228 HB3 -0.64 -0.02 0.12 -0.04 2.02 1.44 1je6A1 GLN 228 HG2 -0.03 0.07 -0.20 -0.04 2.40 2.20 1je6A1 GLN 228 HG3 -0.05 -0.05 -0.25 -0.04 2.39 2.00 1je6A1 GLN 228 HE21 0.23 -0.00 0.11 -0.04 6.97 7.27 1je6A1 GLN 228 HE22 0.16 0.19 -0.13 -0.04 7.69 7.88 1je6A1 GLN 229 H -0.26 0.35 0.34 -0.55 8.47 8.35 1je6A1 TRP 230 H 0.34 0.14 0.17 -0.55 7.97 8.08 1je6A1 TRP 230 HA -0.43 0.29 1.07 -0.75 4.62 4.79 1je6A1 TRP 230 HB2 -0.17 -0.06 0.08 -0.04 3.23 3.04 1je6A1 TRP 230 HB3 -0.28 0.13 0.15 -0.04 3.23 3.18 1je6A1 TRP 230 HD1 -0.12 0.05 0.06 -0.04 7.22 7.16 1je6A1 TRP 230 HE1 -0.07 0.56 0.22 -0.04 10.20 10.86 1je6A1 TRP 230 HE3 -0.09 0.00 0.02 -0.04 7.59 7.49 1je6A1 TRP 230 HZ2 -0.23 0.04 0.06 -0.04 7.44 7.27 1je6A1 TRP 230 HZ3 -0.24 0.03 -0.05 -0.04 7.13 6.82 1je6A1 TRP 230 HH2 -0.65 -0.11 0.07 -0.04 7.19 6.46 1je6A1 GLY 231 H -0.90 0.39 0.37 -0.55 8.43 7.75 1je6A1 GLY 231 HA2 -0.49 0.11 0.94 -0.51 4.01 4.06 1je6A1 GLY 231 HA3 -1.35 0.01 0.36 -0.51 4.01 2.52 1je6A1 ASP 232 H -0.06 0.06 0.14 -0.55 8.40 8.00 1je6A1 ASP 232 HA -0.04 0.04 0.37 -0.75 4.63 4.25 1je6A1 ASP 232 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 1je6A1 ASP 232 HB3 0.03 0.04 -0.01 -0.04 2.70 2.71 1je6A1 VAL 233 H 0.02 0.11 0.09 -0.55 8.24 7.90 1je6A1 VAL 233 HA 0.08 0.32 0.92 -0.75 4.13 4.70 1je6A1 VAL 233 HB 0.03 -0.09 0.23 -0.04 2.12 2.25 1je6A1 VAL 233 HG13 0.12 0.03 0.03 -0.04 0.97 1.12 1je6A1 VAL 233 HG23 0.04 -0.00 0.03 -0.04 0.95 0.98 1je6A1 LEU 234 H 0.07 0.34 -0.28 -0.55 8.37 7.96 1je6A1 LEU 234 HA 0.09 0.06 0.48 -0.75 4.35 4.23 1je6A1 LEU 234 HB2 0.08 0.02 -0.03 -0.04 1.64 1.67 1je6A1 LEU 234 HB3 0.05 0.16 -0.15 -0.04 1.64 1.65 1je6A1 LEU 234 HG 0.05 0.02 -0.00 -0.04 1.64 1.67 1je6A1 LEU 234 HD13 0.06 -0.03 -0.12 -0.04 0.93 0.79 1je6A1 LEU 234 HD23 0.10 -0.00 -0.04 -0.04 0.89 0.91 1je6A1 PRO 235 HA -0.44 0.14 0.57 -0.51 4.44 4.20 1je6A1 PRO 235 HB2 -0.18 -0.02 -0.01 -0.04 2.28 2.03 1je6A1 PRO 235 HB3 -0.23 0.04 0.10 -0.04 2.02 1.89 1je6A1 PRO 235 HG2 -0.04 0.03 0.15 -0.04 2.03 2.13 1je6A1 PRO 235 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 1je6A1 PRO 235 HD2 0.02 0.03 0.19 -0.04 3.68 3.89 1je6A1 PRO 235 HD3 0.04 0.14 0.19 -0.04 3.65 3.98 1je6A1 ASP 236 H -0.20 0.17 0.18 -0.55 8.40 8.01 1je6A1 ASP 236 HA -0.03 0.10 0.51 -0.75 4.63 4.46 1je6A1 ASP 236 HB2 -0.08 0.04 -0.23 -0.04 2.71 2.40 1je6A1 ASP 236 HB3 -0.14 -0.07 -0.12 -0.04 2.70 2.34 1je6A1 GLY 237 H -0.13 0.26 -0.02 -0.55 8.43 7.99 1je6A1 GLY 237 HA2 -0.07 0.10 0.59 -0.51 4.01 4.12 1je6A1 GLY 237 HA3 -0.05 0.07 0.22 -0.51 4.01 3.74 1je6A1 ASN 238 H -0.06 0.17 0.10 -0.55 8.53 8.20 1je6A1 ASN 238 HA -0.05 0.03 0.35 -0.75 4.76 4.33 1je6A1 ASN 238 HB2 -0.04 0.07 -0.05 -0.04 2.88 2.82 1je6A1 ASN 238 HB3 -0.03 0.04 0.12 -0.04 2.79 2.88 1je6A1 ASN 238 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1je6A1 ASN 238 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 1je6A1 GLY 239 H -0.12 0.04 -0.14 -0.55 8.43 7.67 1je6A1 GLY 239 HA2 -0.12 -0.04 0.33 -0.51 4.01 3.67 1je6A1 GLY 239 HA3 -0.10 0.13 0.63 -0.51 4.01 4.16 1je6A1 THR 240 H -0.13 0.57 -0.06 -0.55 8.28 8.12 1je6A1 THR 240 HA 0.13 0.26 0.67 -0.75 4.39 4.69 1je6A1 THR 240 HB -0.03 -0.09 -0.08 -0.04 4.32 4.07 1je6A1 THR 240 HG23 0.01 0.05 -0.25 -0.04 1.22 0.99 1je6A1 TYR 241 H -0.27 0.47 0.34 -0.55 8.29 8.28 1je6A1 TYR 241 HA -0.23 -0.07 1.12 -0.75 4.56 4.63 1je6A1 TYR 241 HB2 -0.69 0.14 -0.01 -0.04 3.06 2.46 1je6A1 TYR 241 HB3 -0.28 0.05 0.04 -0.04 2.98 2.75 1je6A1 TYR 241 HD2 0.04 0.18 -0.21 -0.04 7.15 7.11 1je6A1 TYR 241 HE2 0.18 0.01 -0.04 -0.04 6.85 6.95 1je6A1 GLN 242 H -0.05 0.66 0.27 -0.55 8.47 8.81 1je6A1 GLN 242 HA -0.05 0.23 0.87 -0.75 4.36 4.66 1je6A1 GLN 242 HB2 0.09 0.07 0.16 -0.04 2.15 2.43 1je6A1 GLN 242 HB3 -0.04 -0.18 -0.09 -0.04 2.02 1.66 1je6A1 GLN 242 HG2 0.02 0.17 -0.18 -0.04 2.40 2.37 1je6A1 GLN 242 HG3 0.12 0.01 -0.37 -0.04 2.39 2.11 1je6A1 GLN 242 HE21 0.10 -0.02 -0.08 -0.04 6.97 6.93 1je6A1 GLN 242 HE22 0.21 -0.00 -0.14 -0.04 7.69 7.72 1je6A1 THR 243 H 0.27 0.71 0.44 -0.55 8.28 9.15 1je6A1 THR 243 HA 0.03 0.11 0.52 -0.75 4.39 4.30 1je6A1 THR 243 HB 0.12 0.12 0.13 -0.04 4.32 4.66 1je6A1 THR 243 HG23 0.28 -0.03 -0.21 -0.04 1.22 1.21 1je6A1 TRP 244 H -0.39 0.29 0.36 -0.55 7.97 7.68 1je6A1 TRP 244 HA 0.04 0.25 0.74 -0.75 4.62 4.91 1je6A1 TRP 244 HB2 0.05 0.01 0.03 -0.04 3.23 3.28 1je6A1 TRP 244 HB3 0.05 0.08 0.00 -0.04 3.23 3.32 1je6A1 TRP 244 HD1 0.06 0.05 -0.26 -0.04 7.22 7.03 1je6A1 TRP 244 HE1 0.06 -0.00 -0.07 -0.04 10.20 10.14 1je6A1 TRP 244 HE3 0.01 0.00 -0.54 -0.04 7.59 7.02 1je6A1 TRP 244 HZ2 0.05 -0.02 -0.09 -0.04 7.44 7.34 1je6A1 TRP 244 HZ3 -0.03 0.08 -0.20 -0.04 7.13 6.95 1je6A1 TRP 244 HH2 0.04 -0.01 -0.23 -0.04 7.19 6.95 1je6A1 VAL 245 H 0.34 0.50 0.40 -0.55 8.24 8.94 1je6A1 VAL 245 HA -0.14 0.31 0.87 -0.75 4.13 4.41 1je6A1 VAL 245 HB -0.17 0.07 -0.13 -0.04 2.12 1.84 1je6A1 VAL 245 HG13 -0.21 -0.01 -0.18 -0.04 0.97 0.52 1je6A1 VAL 245 HG23 -0.86 -0.01 -0.04 -0.04 0.95 -0.01 1je6A1 ALA 246 H 0.06 0.25 0.37 -0.55 8.40 8.53 1je6A1 ALA 246 HA 0.44 0.23 0.93 -0.75 4.34 5.18 1je6A1 ALA 246 HB3 0.09 -0.00 -0.00 -0.04 1.41 1.45 1je6A1 THR 247 H -0.38 0.54 0.40 -0.55 8.28 8.29 1je6A1 THR 247 HA -0.19 0.16 0.68 -0.75 4.39 4.28 1je6A1 THR 247 HB -0.21 -0.02 -0.20 -0.04 4.32 3.85 1je6A1 THR 247 HG23 -0.90 -0.02 -0.16 -0.04 1.22 0.09 1je6A1 ARG 248 H -0.20 0.23 0.21 -0.55 8.46 8.14 1je6A1 ARG 248 HA -0.29 0.15 0.98 -0.75 4.34 4.42 1je6A1 ILE 249 H -0.31 0.72 0.39 -0.55 8.25 8.50 1je6A1 ILE 249 HA -0.28 0.20 1.02 -0.75 4.18 4.37 1je6A1 ILE 249 HB -0.48 -0.03 0.08 -0.04 1.89 1.41 1je6A1 ILE 249 HG12 -0.38 0.17 -0.02 -0.04 1.49 1.22 1je6A1 ILE 249 HG13 -0.23 -0.01 -0.46 -0.04 1.21 0.46 1je6A1 ILE 249 HG23 -1.40 0.02 -0.23 -0.04 0.93 -0.73 1je6A1 ILE 249 HD13 -0.37 -0.00 -0.13 -0.04 0.88 0.34 1je6A1 ARG 250 H -0.08 0.11 0.16 -0.55 8.46 8.10 1je6A1 ARG 250 HA -0.06 0.48 0.81 -0.75 4.34 4.82 1je6A1 ARG 250 HB2 -0.00 -0.07 0.17 -0.04 1.90 1.96 1je6A1 ARG 250 HB3 -0.00 -0.01 -0.04 -0.04 1.80 1.70 1je6A1 ARG 250 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.61 1je6A1 ARG 250 HG3 -0.02 0.03 0.11 -0.04 1.67 1.76 1je6A1 ARG 250 HD2 -0.04 0.33 0.05 -0.04 3.22 3.52 1je6A1 ARG 250 HD3 -0.03 -0.10 -0.04 -0.04 3.22 3.02 1je6A1 GLN 251 H -0.05 0.36 -0.01 -0.55 8.47 8.22 1je6A1 GLN 251 HA -0.05 -0.03 0.22 -0.75 4.36 3.75 1je6A1 GLN 251 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.16 1je6A1 GLN 251 HB3 -0.03 -0.01 -0.01 -0.04 2.02 1.93 1je6A1 GLN 251 HG2 -0.05 0.09 -0.23 -0.04 2.40 2.17 1je6A1 GLN 251 HG3 -0.04 -0.07 -0.22 -0.04 2.39 2.02 1je6A1 GLN 251 HE21 -0.02 -0.02 0.11 -0.04 6.97 6.99 1je6A1 GLN 251 HE22 -0.03 -0.17 0.20 -0.04 7.69 7.65 1je6A1 GLY 252 H -0.01 0.08 0.16 -0.55 8.43 8.10 1je6A1 GLY 252 HA2 0.00 -0.00 0.37 -0.51 4.01 3.88 1je6A1 GLY 252 HA3 0.00 0.28 0.96 -0.51 4.01 4.74 1je6A1 GLU 253 H 0.02 0.42 0.01 -0.55 8.60 8.51 1je6A1 GLU 253 HA 0.05 0.20 0.94 -0.75 4.29 4.72 1je6A1 GLU 253 HB2 0.11 -0.06 0.20 -0.04 2.09 2.30 1je6A1 GLU 253 HB3 0.06 0.06 -0.03 -0.04 1.99 2.03 1je6A1 GLU 253 HG2 0.04 0.22 -0.00 -0.04 2.34 2.55 1je6A1 GLU 253 HG3 0.11 -0.02 0.06 -0.04 2.34 2.45 1je6A1 GLU 254 H 0.05 0.17 -0.19 -0.55 8.60 8.09 1je6A1 GLU 254 HA 0.10 0.09 0.45 -0.75 4.29 4.18 1je6A1 GLU 254 HB2 0.05 0.01 0.04 -0.04 2.09 2.15 1je6A1 GLU 254 HB3 0.07 0.13 -0.02 -0.04 1.99 2.12 1je6A1 GLU 254 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1je6A1 GLU 254 HG3 -0.01 0.08 -0.03 -0.04 2.34 2.33 1je6A1 GLN 255 H 0.07 0.07 -0.09 -0.55 8.47 7.97 1je6A1 GLN 255 HA 0.08 0.12 0.34 -0.75 4.36 4.15 1je6A1 GLN 255 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1je6A1 GLN 255 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 1je6A1 GLN 255 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 1je6A1 GLN 255 HG3 0.05 0.04 0.04 -0.04 2.39 2.47 1je6A1 GLN 255 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 1je6A1 GLN 255 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 1je6A1 ARG 256 H 0.09 0.11 -0.52 -0.55 8.46 7.59 1je6A1 ARG 256 HA -0.06 0.07 0.46 -0.75 4.34 4.06 1je6A1 ARG 256 HB2 -0.11 0.14 0.09 -0.04 1.90 1.98 1je6A1 ARG 256 HB3 -0.26 -0.11 0.10 -0.04 1.80 1.50 1je6A1 ARG 256 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 1je6A1 ARG 256 HG3 0.03 -0.07 0.02 -0.04 1.67 1.61 1je6A1 ARG 256 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1je6A1 ARG 256 HD3 0.06 0.03 0.06 -0.04 3.22 3.33 1je6A1 PHE 257 H 0.30 0.39 -0.14 -0.55 8.34 8.34 1je6A1 PHE 257 HA 0.16 0.39 1.11 -0.75 4.62 5.53 1je6A1 PHE 257 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1je6A1 PHE 257 HB3 0.18 -0.04 -0.03 -0.04 3.06 3.12 1je6A1 PHE 257 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 1je6A1 PHE 257 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.23 1je6A1 PHE 257 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 1je6A1 THR 258 H 0.42 0.36 0.37 -0.55 8.28 8.89 1je6A1 THR 258 HA 0.30 0.19 0.79 -0.75 4.39 4.91 1je6A1 THR 258 HB 0.11 -0.02 -0.16 -0.04 4.32 4.21 1je6A1 THR 258 HG23 0.11 0.01 -0.33 -0.04 1.22 0.97 1je6A1 CYS 259 H -0.03 1.01 0.32 -0.55 8.50 9.25 1je6A1 CYS 259 HA -0.53 0.14 0.90 -0.75 4.58 4.33 1je6A1 CYS 259 HB2 -1.35 -0.05 -0.06 -0.04 2.97 1.47 1je6A1 CYS 259 HB3 -0.29 0.01 0.13 -0.04 2.97 2.78 1je6A1 TYR 260 H 0.03 0.71 0.29 -0.55 8.29 8.76 1je6A1 TYR 260 HA -0.00 0.20 0.88 -0.75 4.56 4.88 1je6A1 TYR 260 HB2 0.01 -0.03 -0.06 -0.04 3.06 2.94 1je6A1 TYR 260 HB3 0.00 -0.01 0.09 -0.04 2.98 3.03 1je6A1 TYR 260 HD2 0.01 -0.05 -0.20 -0.04 7.15 6.87 1je6A1 TYR 260 HE2 0.03 -0.03 -0.15 -0.04 6.85 6.66 1je6A1 MET 261 H -0.38 0.67 0.38 -0.55 8.47 8.59 1je6A1 MET 261 HA -0.16 0.30 1.13 -0.75 4.52 5.04 1je6A1 MET 261 HB2 -0.16 -0.06 -0.17 -0.04 2.15 1.73 1je6A1 MET 261 HB3 -0.08 -0.01 0.00 -0.04 2.03 1.90 1je6A1 MET 261 HG2 -0.16 -0.01 -0.29 -0.04 2.63 2.13 1je6A1 MET 261 HG3 -0.18 0.12 0.05 -0.04 2.56 2.51 1je6A1 MET 261 HE3 -0.09 0.02 -0.14 -0.04 2.10 1.85 1je6A1 GLU 262 H -0.19 0.49 0.27 -0.55 8.60 8.63 1je6A1 GLU 262 HA -0.36 0.34 0.89 -0.75 4.29 4.40 1je6A1 GLU 262 HB2 -0.53 0.00 -0.22 -0.04 2.09 1.29 1je6A1 GLU 262 HB3 -0.23 0.00 0.06 -0.04 1.99 1.79 1je6A1 GLU 262 HG2 -0.88 0.04 -0.28 -0.04 2.34 1.18 1je6A1 GLU 262 HG3 -0.51 -0.01 -0.15 -0.04 2.34 1.62 1je6A1 HIS 263 H -0.08 0.71 0.16 -0.55 8.41 8.66 1je6A1 HIS 263 HA -0.16 0.15 0.87 -0.75 4.63 4.74 1je6A1 HIS 263 HB2 -0.27 -0.04 -0.15 -0.04 3.26 2.77 1je6A1 HIS 263 HB3 -0.14 0.01 0.08 -0.04 3.20 3.11 1je6A1 HIS 263 HD2 -0.40 0.01 -0.07 -0.04 6.97 6.46 1je6A1 HIS 263 HE1 0.07 0.30 -0.27 -0.04 7.75 7.81 1je6A1 SER 264 H -0.43 0.23 0.10 -0.55 8.46 7.81 1je6A1 SER 264 HA -0.19 0.03 0.35 -0.75 4.49 3.92 1je6A1 SER 264 HB2 -0.05 0.19 -0.04 -0.04 3.95 4.00 1je6A1 SER 264 HB3 -0.07 -0.01 0.22 -0.04 3.93 4.04 1je6A1 GLY 265 H -0.06 0.07 -0.20 -0.55 8.43 7.69 1je6A1 GLY 265 HA2 0.07 -0.03 0.23 -0.51 4.01 3.78 1je6A1 GLY 265 HA3 0.02 0.11 0.42 -0.51 4.01 4.06 1je6A1 ASN 266 H 0.01 0.34 -0.76 -0.55 8.53 7.57 1je6A1 ASN 266 HA 0.10 0.16 0.98 -0.75 4.76 5.24 1je6A1 ASN 266 HB2 0.04 0.06 -0.01 -0.04 2.88 2.94 1je6A1 ASN 266 HB3 0.04 0.06 0.13 -0.04 2.79 2.98 1je6A1 ASN 266 HD21 0.02 -0.02 -0.12 -0.04 7.03 6.87 1je6A1 ASN 266 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.58 1je6A1 HIS 267 H 0.20 0.19 0.16 -0.55 8.41 8.41 1je6A1 HIS 267 HA -0.19 0.31 1.00 -0.75 4.63 5.00 1je6A1 HIS 267 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.27 1je6A1 HIS 267 HB3 -0.17 0.02 0.01 -0.04 3.20 3.02 1je6A1 HIS 267 HD2 -0.02 -0.00 -0.55 -0.04 6.97 6.36 1je6A1 HIS 267 HE1 0.12 -0.02 -0.09 -0.04 7.75 7.72 1je6A1 GLY 268 H -0.29 0.69 0.40 -0.55 8.43 8.68 1je6A1 GLY 268 HA2 -0.10 0.14 0.89 -0.51 4.01 4.43 1je6A1 GLY 268 HA3 -0.06 0.04 0.25 -0.51 4.01 3.73 1je6A1 THR 269 H -0.27 0.22 0.18 -0.55 8.28 7.87 1je6A1 THR 269 HA -0.09 0.25 1.05 -0.75 4.39 4.85 1je6A1 THR 269 HB -0.08 -0.02 0.06 -0.04 4.32 4.25 1je6A1 THR 269 HG23 0.01 -0.01 -0.27 -0.04 1.22 0.90 1je6A1 HIS 270 H 0.02 0.52 0.24 -0.55 8.41 8.64 1je6A1 HIS 270 HA -0.00 0.22 0.94 -0.75 4.63 5.03 1je6A1 HIS 270 HB2 -0.11 -0.07 0.09 -0.04 3.26 3.13 1je6A1 HIS 270 HB3 -0.03 0.05 -0.01 -0.04 3.20 3.17 1je6A1 HIS 270 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.85 1je6A1 HIS 270 HE1 -0.11 -0.01 -0.24 -0.04 7.75 7.34 1je6A1 PRO 271 HA 0.18 0.18 0.73 -0.51 4.44 5.02 1je6A1 PRO 271 HB2 0.10 0.10 0.01 -0.04 2.28 2.45 1je6A1 PRO 271 HB3 0.07 0.02 0.03 -0.04 2.02 2.11 1je6A1 PRO 271 HG2 0.08 0.01 -0.09 -0.04 2.03 1.99 1je6A1 PRO 271 HG3 0.04 0.03 0.00 -0.04 2.03 2.06 1je6A1 PRO 271 HD2 0.06 0.10 0.22 -0.04 3.68 4.01 1je6A1 PRO 271 HD3 -0.00 0.17 0.06 -0.04 3.65 3.84 1je6A1 VAL 272 H 0.21 0.31 0.15 -0.55 8.24 8.36 1je6A1 VAL 272 HA 0.23 0.08 0.56 -0.75 4.13 4.25 1je6A1 VAL 272 HB 0.16 0.07 0.11 -0.04 2.12 2.41 1je6A1 VAL 272 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 1je6A1 VAL 272 HG23 0.29 -0.01 -0.09 -0.04 0.95 1.09 1je6A1 PRO 273 HA 0.06 0.02 0.33 -0.51 4.44 4.34 1je6A1 PRO 273 HB2 0.04 -0.07 -0.00 -0.04 2.28 2.21 1je6A1 PRO 273 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1je6A1 PRO 273 HG2 0.07 0.26 0.07 -0.04 2.03 2.38 1je6A1 PRO 273 HG3 0.07 0.05 0.12 -0.04 2.03 2.23 1je6A1 PRO 273 HD2 0.10 0.01 0.04 -0.04 3.68 3.79 1je6A1 PRO 273 HD3 0.15 0.24 0.25 -0.04 3.65 4.25 1je6A1 SER 274 H 0.03 0.22 0.06 -0.55 8.46 8.23 1je6A1 SER 274 HA 0.02 0.20 0.62 -0.75 4.49 4.58 1je6A1 SER 274 HB2 0.03 0.01 0.06 -0.04 3.95 4.00 1je6A1 SER 274 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97