============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. HIS 1 0.900 68.899 20.230 3.046 -99.200 -91.000 HIS 2 0.900 74.980 22.173 8.109 -99.200 -91.000 HIS 3 0.900 71.128 18.528 11.730 -99.200 -91.000 HIS 4 0.900 71.330 16.777 4.355 -99.200 -91.000 PHE 9 1.000 71.689 3.149 11.079 -99.200 -91.000 PHE 23 1.000 65.497 11.038 19.546 -99.200 -91.000 TYR 32 0.840 77.073 6.541 11.427 -99.200 -91.000 HIS 34 0.900 65.865 2.499 12.087 -99.200 -91.000 TYR 40 0.840 59.646 10.969 17.799 -99.200 -91.000 PHE 49 1.000 67.106 14.729 9.906 -99.200 -91.000 TRP 58 1.040 67.138 8.177 3.307 -99.200 -91.000 TRP6 58 1.020 67.024 8.040 5.661 -99.200 -91.000 PHE 66 1.000 58.421 5.207 7.250 -99.200 -91.000 TYR 69 0.840 59.219 -2.545 12.531 -99.200 -91.000 TYR 70 0.840 56.670 7.935 12.601 -99.200 -91.000 PHE 71 1.000 51.387 6.180 11.881 -99.200 -91.000 TYR 73 0.840 61.440 5.541 17.200 -99.200 -91.000 PHE 89 1.000 61.960 -8.799 18.446 -99.200 -91.000 TYR 96 0.840 56.619 -2.185 23.635 -99.200 -91.000 PHE 117 1.000 64.461 -10.124 21.510 -99.200 -91.000 TYR 133 0.840 51.752 -0.786 22.357 -99.200 -91.000 PHE 134 1.000 46.297 -7.800 21.270 -99.200 -91.000 TYR 137 0.840 51.229 -14.488 30.192 -99.200 -91.000 TYR 160 0.840 24.244 -33.409 25.444 -99.200 -91.000 PHE 169 1.000 26.587 -30.257 38.057 -99.200 -91.000 TYR 172 0.840 34.875 -35.977 42.176 -99.200 -91.000 PHE 173 1.000 30.950 -27.093 36.704 -99.200 -91.000 TYR 174 0.840 34.641 -34.872 35.142 -99.200 -91.000 TYR 191 0.840 39.372 -37.496 31.549 -99.200 -91.000 PHE 219 1.000 35.880 -36.656 20.097 -99.200 -91.000 TYR 223 0.840 39.702 -37.985 24.419 -99.200 -91.000 TYR 226 0.840 37.707 -33.068 28.792 -99.200 -91.000 PHE 234 1.000 44.442 -25.748 33.948 -99.200 -91.000 PHE 240 1.000 27.769 -21.305 22.074 -99.200 -91.000 PHE 242 1.000 32.235 -16.949 29.268 -99.200 -91.000 PHE 246 1.000 38.574 -27.816 25.427 -99.200 -91.000 TYR 249 0.840 35.321 -23.395 36.164 -99.200 -91.000 HIS 260 0.900 33.631 -15.422 39.067 -99.200 -91.000 TYR 263 0.840 44.873 -19.831 32.604 -99.200 -91.000 PHE 294 1.000 44.279 -17.572 20.852 -99.200 -91.000 TYR 296 0.840 52.283 -23.536 20.616 -99.200 -91.000 TYR 300 0.840 47.948 -25.695 26.639 -99.200 -91.000 PHE 303 1.000 48.971 -13.846 21.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjwA1 HIS 1 HA -0.13 -0.07 0.05 -0.75 4.63 3.72 2gjwA1 HIS 1 HB2 -0.04 -0.02 -0.02 -0.04 3.26 3.14 2gjwA1 HIS 1 HB3 -0.07 -0.01 0.03 -0.04 3.20 3.10 2gjwA1 HIS 1 HD2 0.08 -0.14 -0.60 -0.04 6.97 6.26 2gjwA1 HIS 1 HE1 0.14 0.02 -0.07 -0.04 7.75 7.80 2gjwA1 HIS 2 H 0.03 0.19 0.08 -0.55 8.41 8.16 2gjwA1 HIS 2 HA -0.74 0.02 0.14 -0.75 4.63 3.30 2gjwA1 HIS 2 HB2 -0.17 0.00 0.08 -0.04 3.26 3.14 2gjwA1 HIS 2 HB3 -0.13 -0.01 0.14 -0.04 3.20 3.16 2gjwA1 HIS 2 HD2 -0.07 0.00 -0.08 -0.04 6.97 6.78 2gjwA1 HIS 2 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 2gjwA1 HIS 3 H -0.37 0.09 -0.17 -0.55 8.41 7.43 2gjwA1 HIS 3 HA -0.74 0.05 0.34 -0.75 4.63 3.53 2gjwA1 HIS 3 HB2 -0.31 -0.06 0.21 -0.04 3.26 3.06 2gjwA1 HIS 3 HB3 -0.46 -0.05 0.12 -0.04 3.20 2.77 2gjwA1 HIS 3 HD2 -0.29 0.02 -0.06 -0.04 6.97 6.59 2gjwA1 HIS 3 HE1 -0.26 -0.06 -0.07 -0.04 7.75 7.32 2gjwA1 HIS 4 H -0.64 0.23 -0.54 -0.55 8.41 6.92 2gjwA1 HIS 4 HA -0.23 0.06 0.58 -0.75 4.63 4.28 2gjwA1 HIS 4 HB2 -0.08 -0.19 0.14 -0.04 3.26 3.09 2gjwA1 HIS 4 HB3 -0.22 0.04 0.15 -0.04 3.20 3.13 2gjwA1 HIS 4 HD2 -0.18 0.01 -0.08 -0.04 6.97 6.68 2gjwA1 HIS 4 HE1 -0.21 -0.05 -0.09 -0.04 7.75 7.35 2gjwA1 ILE 5 H -0.21 -0.03 -0.04 -0.55 8.25 7.42 2gjwA1 ILE 5 HA -0.19 -0.09 0.37 -0.75 4.18 3.52 2gjwA1 ILE 5 HB -0.01 0.73 0.82 -0.04 1.89 3.40 2gjwA1 ILE 5 HG12 -0.03 -0.05 0.06 -0.04 1.49 1.44 2gjwA1 ILE 5 HG13 -0.02 -0.09 0.09 -0.04 1.21 1.15 2gjwA1 ILE 5 HG23 -0.05 0.00 0.07 -0.04 0.93 0.91 2gjwA1 ILE 5 HD13 0.01 0.00 0.06 -0.04 0.88 0.91 2gjwA1 GLY 6 H -0.35 0.06 0.14 -0.55 8.43 7.73 2gjwA1 GLY 6 HA2 -0.50 0.04 0.32 -0.51 4.01 3.36 2gjwA1 GLY 6 HA3 -0.41 -0.03 0.39 -0.51 4.01 3.45 2gjwA1 GLY 7 H 0.21 0.16 0.15 -0.55 8.43 8.40 2gjwA1 GLY 7 HA2 0.14 -0.03 0.31 -0.51 4.01 3.91 2gjwA1 GLY 7 HA3 0.15 0.17 0.79 -0.51 4.01 4.61 2gjwA1 ASP 8 H 0.16 0.09 0.14 -0.55 8.40 8.25 2gjwA1 ASP 8 HA -0.00 0.09 0.60 -0.75 4.63 4.57 2gjwA1 ASP 8 HB2 0.16 -0.04 0.18 -0.04 2.71 2.98 2gjwA1 ASP 8 HB3 0.22 0.02 -0.03 -0.04 2.70 2.87 2gjwA1 PHE 9 H 0.46 0.06 -0.07 -0.55 8.34 8.23 2gjwA1 PHE 9 HA 0.26 0.16 0.72 -0.75 4.62 5.00 2gjwA1 PHE 9 HB2 0.36 -0.08 -0.11 -0.04 3.15 3.28 2gjwA1 PHE 9 HB3 0.27 0.14 -0.10 -0.04 3.06 3.33 2gjwA1 PHE 9 HD2 0.14 -0.07 -0.75 -0.04 7.28 6.56 2gjwA1 PHE 9 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.37 2gjwA1 PHE 9 HZ 0.13 0.01 -0.03 -0.04 7.32 7.38 2gjwA1 ALA 10 H 0.29 0.36 0.10 -0.55 8.40 8.61 2gjwA1 ALA 10 HA -0.13 0.25 0.76 -0.75 4.34 4.47 2gjwA1 ALA 10 HB3 -0.32 -0.03 -0.01 -0.04 1.41 1.01 2gjwA1 VAL 11 H -0.07 0.71 0.22 -0.55 8.24 8.55 2gjwA1 VAL 11 HA -0.27 0.17 0.87 -0.75 4.13 4.15 2gjwA1 VAL 11 HB -0.13 0.02 0.00 -0.04 2.12 1.97 2gjwA1 VAL 11 HG13 -0.62 -0.03 -0.09 -0.04 0.97 0.19 2gjwA1 VAL 11 HG23 0.01 0.06 -0.05 -0.04 0.95 0.93 2gjwA1 VAL 12 H -0.15 0.48 0.34 -0.55 8.24 8.36 2gjwA1 VAL 12 HA -0.05 0.42 0.90 -0.75 4.13 4.66 2gjwA1 VAL 12 HB 0.05 -0.05 -0.01 -0.04 2.12 2.07 2gjwA1 VAL 12 HG13 0.12 -0.04 -0.17 -0.04 0.97 0.84 2gjwA1 VAL 12 HG23 0.00 0.04 -0.22 -0.04 0.95 0.74 2gjwA1 LYS 13 H -0.01 0.22 0.20 -0.55 8.42 8.27 2gjwA1 LYS 13 HA -0.03 0.11 0.81 -0.75 4.32 4.46 2gjwA1 LYS 13 HB2 -0.02 0.00 0.15 -0.04 1.87 1.97 2gjwA1 LYS 13 HB3 -0.02 -0.03 0.21 -0.04 1.79 1.91 2gjwA1 LYS 13 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.40 2gjwA1 LYS 13 HG3 -0.01 0.13 -0.18 -0.04 1.46 1.36 2gjwA1 LYS 13 HD2 -0.01 0.18 0.22 -0.04 1.69 2.03 2gjwA1 LYS 13 HD3 -0.00 -0.06 0.08 -0.04 1.68 1.66 2gjwA1 LYS 13 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 2gjwA1 LYS 13 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2gjwA1 ALA 14 H -0.01 0.55 0.26 -0.55 8.40 8.66 2gjwA1 ALA 14 HA 0.02 -0.07 0.17 -0.75 4.34 3.70 2gjwA1 ALA 14 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.29 2gjwA1 LYS 15 H 0.03 0.18 0.14 -0.55 8.42 8.22 2gjwA1 LYS 15 HA 0.01 0.17 0.54 -0.75 4.32 4.28 2gjwA1 LYS 15 HB2 -0.01 -0.21 0.07 -0.04 1.87 1.68 2gjwA1 LYS 15 HB3 -0.02 0.18 0.16 -0.04 1.79 2.07 2gjwA1 LYS 15 HG2 0.01 0.11 -0.17 -0.04 1.46 1.37 2gjwA1 LYS 15 HG3 0.01 -0.21 -0.01 -0.04 1.46 1.22 2gjwA1 LYS 15 HD2 -0.09 0.13 -0.04 -0.04 1.69 1.65 2gjwA1 LYS 15 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 2gjwA1 LYS 15 HE2 -0.05 -0.16 -0.01 -0.04 2.99 2.73 2gjwA1 LYS 15 HE3 -0.09 0.02 0.02 -0.04 2.99 2.90 2gjwA1 LYS 16 H 0.01 0.25 0.13 -0.55 8.42 8.26 2gjwA1 LYS 16 HA 0.04 0.09 0.49 -0.75 4.32 4.19 2gjwA1 LYS 16 HB2 0.02 0.03 0.06 -0.04 1.87 1.95 2gjwA1 LYS 16 HB3 0.03 0.06 0.06 -0.04 1.79 1.90 2gjwA1 LYS 16 HG2 0.02 -0.07 0.05 -0.04 1.46 1.41 2gjwA1 LYS 16 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 2gjwA1 LYS 16 HD2 0.02 0.02 0.00 -0.04 1.69 1.70 2gjwA1 LYS 16 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2gjwA1 LYS 16 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 2gjwA1 LYS 16 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2gjwA1 SER 17 H 0.02 0.07 -0.17 -0.55 8.46 7.84 2gjwA1 SER 17 HA 0.04 0.11 0.35 -0.75 4.49 4.23 2gjwA1 SER 17 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 2gjwA1 SER 17 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.83 2gjwA1 LEU 18 H 0.06 0.10 -0.31 -0.55 8.37 7.67 2gjwA1 LEU 18 HA 0.20 0.20 0.61 -0.75 4.35 4.60 2gjwA1 LEU 18 HB2 0.08 0.00 0.03 -0.04 1.64 1.71 2gjwA1 LEU 18 HB3 0.18 -0.07 -0.10 -0.04 1.64 1.62 2gjwA1 LEU 18 HG -0.08 0.02 -0.05 -0.04 1.64 1.48 2gjwA1 LEU 18 HD13 -0.07 0.03 -0.22 -0.04 0.93 0.63 2gjwA1 LEU 18 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 2gjwA1 GLU 19 H 0.09 0.38 -0.04 -0.55 8.60 8.49 2gjwA1 GLU 19 HA 0.12 0.04 0.31 -0.75 4.29 4.00 2gjwA1 GLU 19 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 2gjwA1 GLU 19 HB3 0.06 0.03 -0.04 -0.04 1.99 2.01 2gjwA1 GLU 19 HG2 0.07 0.01 -0.07 -0.04 2.34 2.30 2gjwA1 GLU 19 HG3 0.07 0.03 0.00 -0.04 2.34 2.40 2gjwA1 ARG 20 H 0.09 0.55 -0.17 -0.55 8.46 8.38 2gjwA1 ARG 20 HA 0.06 0.06 0.44 -0.75 4.34 4.15 2gjwA1 ARG 20 HB2 0.07 0.13 0.09 -0.04 1.90 2.15 2gjwA1 ARG 20 HB3 0.06 0.02 -0.07 -0.04 1.80 1.77 2gjwA1 ARG 20 HG2 0.04 -0.00 0.02 -0.04 1.67 1.69 2gjwA1 ARG 20 HG3 0.05 -0.06 0.02 -0.04 1.67 1.64 2gjwA1 ARG 20 HD2 0.04 0.01 -0.02 -0.04 3.22 3.20 2gjwA1 ARG 20 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.12 2gjwA1 ARG 21 H 0.18 0.22 -0.20 -0.55 8.46 8.10 2gjwA1 ARG 21 HA 0.09 0.13 0.54 -0.75 4.34 4.34 2gjwA1 ARG 21 HB2 0.40 0.06 0.14 -0.04 1.90 2.47 2gjwA1 ARG 21 HB3 0.44 -0.01 0.11 -0.04 1.80 2.31 2gjwA1 ARG 21 HG2 0.15 -0.05 -0.03 -0.04 1.67 1.69 2gjwA1 ARG 21 HG3 0.24 -0.02 0.02 -0.04 1.67 1.87 2gjwA1 ARG 21 HD2 0.18 -0.02 -0.01 -0.04 3.22 3.32 2gjwA1 ARG 21 HD3 0.14 0.04 0.03 -0.04 3.22 3.38 2gjwA1 GLY 22 H 0.10 0.16 -1.09 -0.55 8.43 7.05 2gjwA1 GLY 22 HA2 0.05 0.05 0.22 -0.51 4.01 3.82 2gjwA1 GLY 22 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.75 2gjwA1 PHE 23 H 0.29 0.42 -0.13 -0.55 8.34 8.36 2gjwA1 PHE 23 HA 0.16 0.18 0.49 -0.75 4.62 4.70 2gjwA1 PHE 23 HB2 0.14 -0.00 0.07 -0.04 3.15 3.32 2gjwA1 PHE 23 HB3 0.18 -0.14 0.04 -0.04 3.06 3.09 2gjwA1 PHE 23 HD2 0.20 -0.06 -0.08 -0.04 7.28 7.31 2gjwA1 PHE 23 HE2 0.35 -0.02 -0.03 -0.04 7.38 7.64 2gjwA1 PHE 23 HZ 0.48 0.01 -0.06 -0.04 7.32 7.71 2gjwA1 GLY 24 H 0.31 -0.04 -0.09 -0.55 8.43 8.06 2gjwA1 GLY 24 HA2 0.27 0.04 0.36 -0.51 4.01 4.16 2gjwA1 GLY 24 HA3 0.22 -0.08 0.03 -0.51 4.01 3.67 2gjwA1 VAL 25 H 0.14 0.49 0.24 -0.55 8.24 8.57 2gjwA1 VAL 25 HA 0.08 0.23 0.93 -0.75 4.13 4.62 2gjwA1 VAL 25 HB -0.01 -0.08 0.12 -0.04 2.12 2.11 2gjwA1 VAL 25 HG13 0.01 0.04 -0.06 -0.04 0.97 0.91 2gjwA1 VAL 25 HG23 0.05 0.02 0.00 -0.04 0.95 0.98 2gjwA1 LYS 26 H 0.06 0.19 0.11 -0.55 8.42 8.22 2gjwA1 LYS 26 HA 0.07 0.11 0.56 -0.75 4.32 4.31 2gjwA1 LYS 26 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 2gjwA1 LYS 26 HB3 0.05 0.04 0.00 -0.04 1.79 1.84 2gjwA1 LYS 26 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 2gjwA1 LYS 26 HG3 0.07 -0.03 -0.14 -0.04 1.46 1.32 2gjwA1 LYS 26 HD2 0.06 -0.12 0.15 -0.04 1.69 1.74 2gjwA1 LYS 26 HD3 0.05 -0.00 0.07 -0.04 1.68 1.75 2gjwA1 LYS 26 HE2 0.05 0.04 0.01 -0.04 2.99 3.04 2gjwA1 LYS 26 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.96 2gjwA1 ARG 27 H 0.09 0.97 0.31 -0.55 8.46 9.28 2gjwA1 ARG 27 HA 0.07 0.07 0.67 -0.75 4.34 4.39 2gjwA1 ARG 27 HB2 0.39 0.02 0.04 -0.04 1.90 2.31 2gjwA1 ARG 27 HB3 0.17 -0.05 -0.02 -0.04 1.80 1.85 2gjwA1 ARG 27 HG2 0.03 0.12 0.03 -0.04 1.67 1.81 2gjwA1 ARG 27 HG3 0.10 -0.02 -0.33 -0.04 1.67 1.38 2gjwA1 ARG 27 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 2gjwA1 ARG 27 HD3 -0.06 -0.01 -0.02 -0.04 3.22 3.09 2gjwA1 GLY 28 H 0.04 0.14 0.09 -0.55 8.43 8.15 2gjwA1 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.92 2gjwA1 GLY 28 HA3 0.04 0.03 0.57 -0.51 4.01 4.13 2gjwA1 ASP 29 H 0.02 0.14 0.19 -0.55 8.40 8.19 2gjwA1 ASP 29 HA 0.01 0.15 0.63 -0.75 4.63 4.67 2gjwA1 ASP 29 HB2 0.01 0.00 0.20 -0.04 2.71 2.88 2gjwA1 ASP 29 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 2gjwA1 LYS 30 H 0.01 0.59 -0.40 -0.55 8.42 8.07 2gjwA1 LYS 30 HA -0.05 0.14 1.12 -0.75 4.32 4.77 2gjwA1 LYS 30 HB2 -0.05 -0.01 0.05 -0.04 1.87 1.82 2gjwA1 LYS 30 HB3 -0.27 -0.00 -0.07 -0.04 1.79 1.40 2gjwA1 LYS 30 HG2 -0.14 -0.01 -0.12 -0.04 1.46 1.15 2gjwA1 LYS 30 HG3 -0.09 0.12 -0.08 -0.04 1.46 1.37 2gjwA1 LYS 30 HD2 -0.03 0.02 -0.09 -0.04 1.69 1.54 2gjwA1 LYS 30 HD3 -0.02 -0.02 -0.29 -0.04 1.68 1.31 2gjwA1 LYS 30 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 2gjwA1 LYS 30 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.83 2gjwA1 ILE 31 H -0.09 0.77 0.31 -0.55 8.25 8.69 2gjwA1 ILE 31 HA 0.03 0.37 1.02 -0.75 4.18 4.84 2gjwA1 ILE 31 HB 0.03 0.00 -0.02 -0.04 1.89 1.87 2gjwA1 ILE 31 HG12 0.07 0.06 -0.28 -0.04 1.49 1.30 2gjwA1 ILE 31 HG13 0.03 -0.06 -0.40 -0.04 1.21 0.74 2gjwA1 ILE 31 HG23 0.12 -0.03 -0.39 -0.04 0.93 0.59 2gjwA1 ILE 31 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2gjwA1 TYR 32 H 0.17 0.75 0.26 -0.55 8.29 8.91 2gjwA1 TYR 32 HA 0.06 0.30 0.90 -0.75 4.56 5.07 2gjwA1 TYR 32 HB2 -0.29 -0.02 0.17 -0.04 3.06 2.87 2gjwA1 TYR 32 HB3 -0.56 -0.00 -0.04 -0.04 2.98 2.33 2gjwA1 TYR 32 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.97 2gjwA1 TYR 32 HE2 -0.00 0.01 -0.10 -0.04 6.85 6.72 2gjwA1 LEU 33 H 0.20 0.65 0.22 -0.55 8.37 8.90 2gjwA1 LEU 33 HA 0.34 0.03 0.73 -0.75 4.35 4.70 2gjwA1 LEU 33 HB2 0.16 0.06 0.11 -0.04 1.64 1.93 2gjwA1 LEU 33 HB3 0.21 -0.03 -0.06 -0.04 1.64 1.72 2gjwA1 LEU 33 HG 0.18 0.03 -0.13 -0.04 1.64 1.68 2gjwA1 LEU 33 HD13 0.26 0.01 -0.15 -0.04 0.93 1.00 2gjwA1 LEU 33 HD23 0.28 -0.01 -0.11 -0.04 0.89 1.02 2gjwA1 HIS 34 H 0.49 0.19 0.16 -0.55 8.41 8.70 2gjwA1 HIS 34 HA -0.12 0.24 0.68 -0.75 4.63 4.68 2gjwA1 HIS 34 HB2 0.29 0.13 0.15 -0.04 3.26 3.79 2gjwA1 HIS 34 HB3 0.10 -0.07 0.12 -0.04 3.20 3.31 2gjwA1 HIS 34 HD2 -0.12 0.05 0.04 -0.04 6.97 6.90 2gjwA1 HIS 34 HE1 -0.14 0.02 -0.01 -0.04 7.75 7.58 2gjwA1 PRO 35 HA 0.18 0.04 0.43 -0.51 4.44 4.58 2gjwA1 PRO 35 HB2 -0.34 -0.01 0.02 -0.04 2.28 1.91 2gjwA1 PRO 35 HB3 -0.66 0.02 0.12 -0.04 2.02 1.45 2gjwA1 PRO 35 HG2 -0.80 0.09 0.08 -0.04 2.03 1.35 2gjwA1 PRO 35 HG3 -0.90 0.19 0.14 -0.04 2.03 1.42 2gjwA1 PRO 35 HD2 -2.23 0.08 0.22 -0.04 3.68 1.71 2gjwA1 PRO 35 HD3 -0.82 0.28 0.29 -0.04 3.65 3.36 2gjwA1 LEU 36 H 0.44 0.18 -0.21 -0.55 8.37 8.24 2gjwA1 LEU 36 HA 0.19 0.03 0.33 -0.75 4.35 4.15 2gjwA1 LEU 36 HB2 -0.24 0.00 -0.03 -0.04 1.64 1.33 2gjwA1 LEU 36 HB3 -0.71 0.08 -0.06 -0.04 1.64 0.91 2gjwA1 LEU 36 HG 0.27 -0.05 -0.04 -0.04 1.64 1.78 2gjwA1 LEU 36 HD13 0.03 0.03 -0.07 -0.04 0.93 0.89 2gjwA1 LEU 36 HD23 0.17 -0.00 -0.24 -0.04 0.89 0.78 2gjwA1 GLU 37 H 0.12 0.12 -0.44 -0.55 8.60 7.86 2gjwA1 GLU 37 HA 0.37 0.12 0.41 -0.75 4.29 4.44 2gjwA1 GLU 37 HB2 0.29 0.06 0.14 -0.04 2.09 2.54 2gjwA1 GLU 37 HB3 0.44 -0.03 -0.07 -0.04 1.99 2.29 2gjwA1 GLU 37 HG2 0.60 0.10 -0.02 -0.04 2.34 2.98 2gjwA1 GLU 37 HG3 0.14 -0.04 -0.04 -0.04 2.34 2.35 2gjwA1 VAL 38 H 0.13 0.64 -0.05 -0.55 8.24 8.40 2gjwA1 VAL 38 HA -0.20 0.00 0.28 -0.75 4.13 3.46 2gjwA1 VAL 38 HB 0.09 0.03 0.13 -0.04 2.12 2.34 2gjwA1 VAL 38 HG13 -1.15 -0.01 -0.17 -0.04 0.97 -0.40 2gjwA1 VAL 38 HG23 -0.04 0.08 -0.18 -0.04 0.95 0.78 2gjwA1 VAL 39 H 0.09 0.57 -0.07 -0.55 8.24 8.29 2gjwA1 VAL 39 HA 0.03 -0.07 0.25 -0.75 4.13 3.59 2gjwA1 VAL 39 HB 0.12 0.11 -0.01 -0.04 2.12 2.30 2gjwA1 VAL 39 HG13 -0.28 -0.02 -0.14 -0.04 0.97 0.49 2gjwA1 VAL 39 HG23 0.14 0.05 -0.05 -0.04 0.95 1.04 2gjwA1 TYR 40 H 0.40 0.43 -0.43 -0.55 8.29 8.13 2gjwA1 TYR 40 HA 0.46 -0.02 0.39 -0.75 4.56 4.63 2gjwA1 TYR 40 HB2 0.53 0.11 0.13 -0.04 3.06 3.78 2gjwA1 TYR 40 HB3 0.45 0.06 0.20 -0.04 2.98 3.65 2gjwA1 TYR 40 HD2 0.49 -0.03 -0.04 -0.04 7.15 7.54 2gjwA1 TYR 40 HE2 0.30 0.04 -0.03 -0.04 6.85 7.11 2gjwA1 LEU 41 H 0.26 0.84 -0.04 -0.55 8.37 8.88 2gjwA1 LEU 41 HA -0.08 -0.00 0.23 -0.75 4.35 3.75 2gjwA1 LEU 41 HB2 0.28 0.10 0.07 -0.04 1.64 2.05 2gjwA1 LEU 41 HB3 0.08 -0.18 -0.03 -0.04 1.64 1.46 2gjwA1 LEU 41 HG 0.07 0.18 0.02 -0.04 1.64 1.87 2gjwA1 LEU 41 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.70 2gjwA1 LEU 41 HD23 -0.82 -0.00 -0.08 -0.04 0.89 -0.06 2gjwA1 GLN 42 H 0.19 0.61 -0.16 -0.55 8.47 8.57 2gjwA1 GLN 42 HA 0.15 0.25 0.43 -0.75 4.36 4.43 2gjwA1 GLN 42 HB2 0.27 -0.08 -0.05 -0.04 2.15 2.24 2gjwA1 GLN 42 HB3 0.10 0.09 0.11 -0.04 2.02 2.28 2gjwA1 GLN 42 HG2 0.08 -0.10 -0.08 -0.04 2.40 2.26 2gjwA1 GLN 42 HG3 0.08 0.08 -0.23 -0.04 2.39 2.28 2gjwA1 GLN 42 HE21 0.09 0.15 0.09 -0.04 6.97 7.25 2gjwA1 GLN 42 HE22 0.07 0.04 0.02 -0.04 7.69 7.77 2gjwA1 ILE 43 H 0.05 0.71 0.01 -0.55 8.25 8.48 2gjwA1 ILE 43 HA 0.04 -0.07 0.28 -0.75 4.18 3.66 2gjwA1 ILE 43 HB 0.09 0.12 0.15 -0.04 1.89 2.21 2gjwA1 ILE 43 HG12 0.00 0.33 0.12 -0.04 1.49 1.90 2gjwA1 ILE 43 HG13 -0.03 -0.07 -0.04 -0.04 1.21 1.02 2gjwA1 ILE 43 HG23 0.12 -0.02 -0.12 -0.04 0.93 0.87 2gjwA1 ILE 43 HD13 0.00 -0.05 -0.01 -0.04 0.88 0.79 2gjwA1 LYS 44 H -0.13 0.64 -0.06 -0.55 8.42 8.32 2gjwA1 LYS 44 HA -0.04 0.02 0.45 -0.75 4.32 4.00 2gjwA1 LYS 44 HB2 -0.30 0.02 0.02 -0.04 1.87 1.58 2gjwA1 LYS 44 HB3 -0.11 -0.03 0.01 -0.04 1.79 1.62 2gjwA1 LYS 44 HG2 -0.56 0.01 0.03 -0.04 1.46 0.90 2gjwA1 LYS 44 HG3 -0.55 -0.02 -0.03 -0.04 1.46 0.81 2gjwA1 LYS 44 HD2 0.03 -0.00 0.01 -0.04 1.69 1.68 2gjwA1 LYS 44 HD3 -0.02 0.03 0.05 -0.04 1.68 1.71 2gjwA1 LYS 44 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 2gjwA1 LYS 44 HE3 0.21 0.02 -0.01 -0.04 2.99 3.16 2gjwA1 GLY 45 H -0.01 0.27 -0.70 -0.55 8.43 7.44 2gjwA1 GLY 45 HA2 0.01 0.12 0.40 -0.51 4.01 4.03 2gjwA1 GLY 45 HA3 -0.00 -0.05 0.47 -0.51 4.01 3.92 2gjwA1 ILE 46 H -0.03 0.46 0.08 -0.55 8.25 8.20 2gjwA1 ILE 46 HA -0.03 0.16 0.87 -0.75 4.18 4.43 2gjwA1 ILE 46 HB -0.02 0.02 0.02 -0.04 1.89 1.87 2gjwA1 ILE 46 HG12 -0.14 -0.02 -0.10 -0.04 1.49 1.19 2gjwA1 ILE 46 HG13 -0.08 -0.02 -0.46 -0.04 1.21 0.60 2gjwA1 ILE 46 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2gjwA1 ILE 46 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.72 2gjwA1 GLU 47 H 0.01 0.21 -0.06 -0.55 8.60 8.22 2gjwA1 GLU 47 HA -0.07 0.22 0.68 -0.75 4.29 4.36 2gjwA1 GLU 47 HB2 0.11 -0.06 -0.14 -0.04 2.09 1.96 2gjwA1 GLU 47 HB3 -0.22 -0.04 0.04 -0.04 1.99 1.74 2gjwA1 GLU 47 HG2 -0.05 -0.05 -0.34 -0.04 2.34 1.85 2gjwA1 GLU 47 HG3 0.06 -0.03 -0.13 -0.04 2.34 2.19 2gjwA1 SER 48 H -0.37 0.28 0.07 -0.55 8.46 7.90 2gjwA1 SER 48 HA 0.03 0.06 0.53 -0.75 4.49 4.36 2gjwA1 SER 48 HB2 -0.03 0.13 -0.32 -0.04 3.95 3.68 2gjwA1 SER 48 HB3 -0.05 0.03 -0.04 -0.04 3.93 3.83 2gjwA1 PHE 49 H 0.23 0.18 0.05 -0.55 8.34 8.24 2gjwA1 PHE 49 HA 0.02 0.30 0.78 -0.75 4.62 4.97 2gjwA1 PHE 49 HB2 -0.07 -0.04 -0.03 -0.04 3.15 2.97 2gjwA1 PHE 49 HB3 -0.11 -0.00 0.12 -0.04 3.06 3.02 2gjwA1 PHE 49 HD2 -0.13 -0.02 -0.16 -0.04 7.28 6.93 2gjwA1 PHE 49 HE2 -0.09 0.05 -0.23 -0.04 7.38 7.06 2gjwA1 PHE 49 HZ -0.02 0.01 -0.16 -0.04 7.32 7.11 2gjwA1 GLY 50 H 0.15 0.15 0.06 -0.55 8.43 8.24 2gjwA1 GLY 50 HA2 -0.06 0.07 0.24 -0.51 4.01 3.76 2gjwA1 GLY 50 HA3 0.09 0.17 0.82 -0.51 4.01 4.58 2gjwA1 GLU 51 H -0.02 0.16 0.15 -0.55 8.60 8.34 2gjwA1 GLU 51 HA 0.01 0.18 0.70 -0.75 4.29 4.43 2gjwA1 GLU 51 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 2gjwA1 GLU 51 HB3 -0.02 0.11 0.10 -0.04 1.99 2.14 2gjwA1 GLU 51 HG2 -0.02 0.03 0.17 -0.04 2.34 2.47 2gjwA1 GLU 51 HG3 0.00 -0.19 0.04 -0.04 2.34 2.16 2gjwA1 LEU 52 H 0.02 0.24 0.17 -0.55 8.37 8.25 2gjwA1 LEU 52 HA 0.04 0.09 0.22 -0.75 4.35 3.95 2gjwA1 LEU 52 HB2 0.03 0.12 0.14 -0.04 1.64 1.89 2gjwA1 LEU 52 HB3 0.02 -0.05 0.15 -0.04 1.64 1.71 2gjwA1 LEU 52 HG 0.01 -0.07 -0.17 -0.04 1.64 1.38 2gjwA1 LEU 52 HD13 0.02 0.02 -0.02 -0.04 0.93 0.92 2gjwA1 LEU 52 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 2gjwA1 GLU 53 H 0.01 0.14 -0.03 -0.55 8.60 8.17 2gjwA1 GLU 53 HA 0.00 0.07 0.39 -0.75 4.29 4.00 2gjwA1 GLU 53 HB2 0.01 0.06 0.09 -0.04 2.09 2.20 2gjwA1 GLU 53 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2gjwA1 GLU 53 HG2 0.00 -0.00 -0.15 -0.04 2.34 2.15 2gjwA1 GLU 53 HG3 0.00 -0.00 -0.33 -0.04 2.34 1.97 2gjwA1 ASP 54 H 0.01 0.20 -0.52 -0.55 8.40 7.55 2gjwA1 ASP 54 HA 0.02 0.07 0.40 -0.75 4.63 4.36 2gjwA1 ASP 54 HB2 0.01 -0.09 0.09 -0.04 2.71 2.68 2gjwA1 ASP 54 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 2gjwA1 VAL 55 H 0.03 0.41 -0.04 -0.55 8.24 8.09 2gjwA1 VAL 55 HA 0.07 0.08 0.54 -0.75 4.13 4.07 2gjwA1 VAL 55 HB 0.03 0.06 0.09 -0.04 2.12 2.26 2gjwA1 VAL 55 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 2gjwA1 VAL 55 HG23 0.08 0.07 -0.27 -0.04 0.95 0.79 2gjwA1 LEU 56 H -0.01 0.61 -0.03 -0.55 8.37 8.39 2gjwA1 LEU 56 HA -0.23 0.00 0.34 -0.75 4.35 3.70 2gjwA1 LEU 56 HB2 -0.05 0.08 -0.03 -0.04 1.64 1.60 2gjwA1 LEU 56 HB3 -0.06 -0.04 0.02 -0.04 1.64 1.52 2gjwA1 LEU 56 HG -0.01 0.23 -0.03 -0.04 1.64 1.79 2gjwA1 LEU 56 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 2gjwA1 LEU 56 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2gjwA1 SER 57 H -0.04 0.39 -0.23 -0.55 8.46 8.04 2gjwA1 SER 57 HA -0.12 0.03 0.53 -0.75 4.49 4.18 2gjwA1 SER 57 HB2 0.01 0.10 0.14 -0.04 3.95 4.16 2gjwA1 SER 57 HB3 -0.03 -0.02 0.00 -0.04 3.93 3.85 2gjwA1 TRP 58 H 0.11 0.42 -0.24 -0.55 7.97 7.71 2gjwA1 TRP 58 HA -0.14 0.03 0.36 -0.75 4.62 4.11 2gjwA1 TRP 58 HB2 -0.12 -0.01 0.14 -0.04 3.23 3.20 2gjwA1 TRP 58 HB3 -0.16 0.11 0.26 -0.04 3.23 3.39 2gjwA1 TRP 58 HD1 -0.12 -0.03 0.04 -0.04 7.22 7.08 2gjwA1 TRP 58 HE1 -0.11 0.12 0.07 -0.04 10.20 10.23 2gjwA1 TRP 58 HE3 -0.24 0.09 0.00 -0.04 7.59 7.40 2gjwA1 TRP 58 HZ2 -0.14 0.21 -0.49 -0.04 7.44 6.97 2gjwA1 TRP 58 HZ3 -0.27 -0.11 -0.01 -0.04 7.13 6.71 2gjwA1 TRP 58 HH2 -0.21 -0.05 -0.16 -0.04 7.19 6.73 2gjwA1 ALA 59 H -0.06 0.79 0.01 -0.55 8.40 8.59 2gjwA1 ALA 59 HA -1.14 0.02 0.34 -0.75 4.34 2.80 2gjwA1 ALA 59 HB3 -0.50 -0.02 0.06 -0.04 1.41 0.92 2gjwA1 GLU 60 H -0.73 0.71 -0.08 -0.55 8.60 7.96 2gjwA1 GLU 60 HA -0.62 -0.11 0.19 -0.75 4.29 3.00 2gjwA1 GLU 60 HB2 -0.18 -0.17 0.11 -0.04 2.09 1.80 2gjwA1 GLU 60 HB3 -0.75 0.03 0.14 -0.04 1.99 1.37 2gjwA1 GLU 60 HG2 -0.27 0.19 0.12 -0.04 2.34 2.34 2gjwA1 GLU 60 HG3 -0.19 0.03 -0.26 -0.04 2.34 1.88 2gjwA1 SER 61 H -0.42 0.36 -0.48 -0.55 8.46 7.38 2gjwA1 SER 61 HA -0.21 0.03 0.60 -0.75 4.49 4.16 2gjwA1 SER 61 HB2 -0.17 -0.09 0.13 -0.04 3.95 3.77 2gjwA1 SER 61 HB3 -0.19 0.00 0.13 -0.04 3.93 3.84 2gjwA1 ARG 62 H -0.65 0.50 -0.15 -0.55 8.46 7.61 2gjwA1 ARG 62 HA -0.40 0.06 0.75 -0.75 4.34 4.00 2gjwA1 ARG 62 HB2 -0.84 -0.03 0.21 -0.04 1.90 1.19 2gjwA1 ARG 62 HB3 -0.64 -0.02 0.17 -0.04 1.80 1.27 2gjwA1 ARG 62 HG2 -1.34 0.29 0.13 -0.04 1.67 0.71 2gjwA1 ARG 62 HG3 -2.52 -0.18 0.03 -0.04 1.67 -1.05 2gjwA1 ARG 62 HD2 -0.60 -0.07 0.04 -0.04 3.22 2.55 2gjwA1 ARG 62 HD3 -0.42 0.17 0.19 -0.04 3.22 3.12 2gjwA1 MET 63 H -0.38 0.19 -0.05 -0.55 8.47 7.68 2gjwA1 MET 63 HA -0.22 0.14 0.57 -0.75 4.52 4.25 2gjwA1 MET 63 HB2 -0.07 -0.07 -0.07 -0.04 2.15 1.90 2gjwA1 MET 63 HB3 -0.06 -0.01 -0.08 -0.04 2.03 1.83 2gjwA1 MET 63 HG2 -0.30 0.06 -0.08 -0.04 2.63 2.27 2gjwA1 MET 63 HG3 -0.20 -0.00 -0.08 -0.04 2.56 2.24 2gjwA1 MET 63 HE3 -0.18 0.04 -0.00 -0.04 2.10 1.92 2gjwA1 GLU 64 H -0.15 0.26 0.14 -0.55 8.60 8.30 2gjwA1 GLU 64 HA -0.05 0.14 0.80 -0.75 4.29 4.42 2gjwA1 GLU 64 HB2 -0.09 0.06 0.00 -0.04 2.09 2.01 2gjwA1 GLU 64 HB3 -0.07 0.01 0.03 -0.04 1.99 1.91 2gjwA1 GLU 64 HG2 -0.03 -0.10 0.09 -0.04 2.34 2.25 2gjwA1 GLU 64 HG3 -0.06 0.10 0.05 -0.04 2.34 2.40 2gjwA1 ASP 65 H 0.02 0.17 0.13 -0.55 8.40 8.18 2gjwA1 ASP 65 HA 0.08 -0.01 0.32 -0.75 4.63 4.26 2gjwA1 ASP 65 HB2 0.21 0.34 0.34 -0.04 2.71 3.55 2gjwA1 ASP 65 HB3 0.18 -0.10 0.21 -0.04 2.70 2.95 2gjwA1 PHE 66 H 0.16 0.16 -0.13 -0.55 8.34 7.98 2gjwA1 PHE 66 HA -0.02 0.14 0.07 -0.75 4.62 4.05 2gjwA1 PHE 66 HB2 -0.12 0.14 -0.04 -0.04 3.15 3.09 2gjwA1 PHE 66 HB3 -0.07 -0.04 0.11 -0.04 3.06 3.03 2gjwA1 PHE 66 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.04 2gjwA1 PHE 66 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.09 2gjwA1 PHE 66 HZ -0.31 0.02 -0.09 -0.04 7.32 6.90 2gjwA1 SER 67 H 0.03 0.13 -0.05 -0.55 8.46 8.02 2gjwA1 SER 67 HA -0.82 0.07 0.24 -0.75 4.49 3.23 2gjwA1 SER 67 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.94 2gjwA1 SER 67 HB3 -0.12 0.05 0.06 -0.04 3.93 3.89 2gjwA1 THR 68 H 0.02 0.04 -0.45 -0.55 8.28 7.35 2gjwA1 THR 68 HA 0.07 0.05 0.33 -0.75 4.39 4.09 2gjwA1 THR 68 HB 0.04 0.17 -0.08 -0.04 4.32 4.41 2gjwA1 THR 68 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 2gjwA1 TYR 69 H 0.21 0.56 -0.05 -0.55 8.29 8.46 2gjwA1 TYR 69 HA -0.01 0.04 0.48 -0.75 4.56 4.32 2gjwA1 TYR 69 HB2 -0.02 0.13 0.10 -0.04 3.06 3.23 2gjwA1 TYR 69 HB3 0.01 -0.07 -0.08 -0.04 2.98 2.79 2gjwA1 TYR 69 HD2 -0.01 0.03 0.04 -0.04 7.15 7.17 2gjwA1 TYR 69 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 2gjwA1 TYR 70 H -0.16 0.47 -0.17 -0.55 8.29 7.88 2gjwA1 TYR 70 HA -0.09 0.03 0.38 -0.75 4.56 4.13 2gjwA1 TYR 70 HB2 -0.87 -0.05 -0.03 -0.04 3.06 2.06 2gjwA1 TYR 70 HB3 -0.84 0.03 0.09 -0.04 2.98 2.22 2gjwA1 TYR 70 HD2 -0.57 0.00 -0.07 -0.04 7.15 6.48 2gjwA1 TYR 70 HE2 0.15 0.03 -0.11 -0.04 6.85 6.89 2gjwA1 PHE 71 H -0.12 0.56 -0.10 -0.55 8.34 8.14 2gjwA1 PHE 71 HA -0.28 0.02 0.23 -0.75 4.62 3.84 2gjwA1 PHE 71 HB2 -0.06 0.07 0.10 -0.04 3.15 3.22 2gjwA1 PHE 71 HB3 -0.08 0.09 -0.04 -0.04 3.06 2.99 2gjwA1 PHE 71 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.21 2gjwA1 PHE 71 HE2 0.11 -0.03 -0.04 -0.04 7.38 7.37 2gjwA1 PHE 71 HZ 0.08 -0.02 -0.04 -0.04 7.32 7.30 2gjwA1 VAL 72 H -0.02 0.38 -0.26 -0.55 8.24 7.79 2gjwA1 VAL 72 HA -0.07 0.07 0.57 -0.75 4.13 3.95 2gjwA1 VAL 72 HB -0.11 0.04 0.08 -0.04 2.12 2.08 2gjwA1 VAL 72 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 2gjwA1 VAL 72 HG23 -0.13 0.06 -0.02 -0.04 0.95 0.81 2gjwA1 TYR 73 H 0.03 0.64 -0.11 -0.55 8.29 8.29 2gjwA1 TYR 73 HA -0.14 -0.01 0.29 -0.75 4.56 3.95 2gjwA1 TYR 73 HB2 -0.02 0.00 0.11 -0.04 3.06 3.11 2gjwA1 TYR 73 HB3 -0.14 0.09 0.22 -0.04 2.98 3.10 2gjwA1 TYR 73 HD2 -0.13 0.02 -0.20 -0.04 7.15 6.81 2gjwA1 TYR 73 HE2 -0.15 0.06 -0.10 -0.04 6.85 6.62 2gjwA1 GLU 74 H -0.31 0.88 -0.10 -0.55 8.60 8.53 2gjwA1 GLU 74 HA -0.27 -0.01 0.36 -0.75 4.29 3.61 2gjwA1 GLU 74 HB2 -0.84 -0.05 0.01 -0.04 2.09 1.17 2gjwA1 GLU 74 HB3 -0.31 0.05 0.01 -0.04 1.99 1.71 2gjwA1 GLU 74 HG2 0.13 0.01 -0.10 -0.04 2.34 2.34 2gjwA1 GLU 74 HG3 0.40 -0.03 0.02 -0.04 2.34 2.69 2gjwA1 ASP 75 H -0.12 0.44 -0.40 -0.55 8.40 7.77 2gjwA1 ASP 75 HA -0.03 0.02 0.52 -0.75 4.63 4.39 2gjwA1 ASP 75 HB2 -0.02 0.07 0.14 -0.04 2.71 2.86 2gjwA1 ASP 75 HB3 -0.01 0.04 0.17 -0.04 2.70 2.86 2gjwA1 LEU 76 H -0.22 0.54 -0.02 -0.55 8.37 8.12 2gjwA1 LEU 76 HA -0.22 0.01 0.34 -0.75 4.35 3.73 2gjwA1 LEU 76 HB2 -0.38 0.08 -0.02 -0.04 1.64 1.28 2gjwA1 LEU 76 HB3 -0.32 -0.04 -0.04 -0.04 1.64 1.20 2gjwA1 LEU 76 HG -0.30 0.10 -0.02 -0.04 1.64 1.37 2gjwA1 LEU 76 HD13 -0.37 -0.02 -0.21 -0.04 0.93 0.29 2gjwA1 LEU 76 HD23 -1.01 -0.02 -0.10 -0.04 0.89 -0.28 2gjwA1 ARG 77 H -0.42 0.43 -0.31 -0.55 8.46 7.62 2gjwA1 ARG 77 HA -0.30 0.29 0.51 -0.75 4.34 4.07 2gjwA1 ARG 77 HB2 -0.71 0.05 0.13 -0.04 1.90 1.33 2gjwA1 ARG 77 HB3 -0.47 -0.05 -0.06 -0.04 1.80 1.18 2gjwA1 ARG 77 HG2 -1.02 0.01 -0.02 -0.04 1.67 0.60 2gjwA1 ARG 77 HG3 -1.10 -0.10 -0.05 -0.04 1.67 0.38 2gjwA1 ARG 77 HD2 -0.15 -0.08 -0.01 -0.04 3.22 2.93 2gjwA1 ARG 77 HD3 -0.30 0.23 0.10 -0.04 3.22 3.21 2gjwA1 ASP 78 H -0.06 0.54 -0.04 -0.55 8.40 8.28 2gjwA1 ASP 78 HA 0.09 0.02 0.46 -0.75 4.63 4.45 2gjwA1 ASP 78 HB2 0.04 0.12 0.13 -0.04 2.71 2.95 2gjwA1 ASP 78 HB3 0.06 -0.07 0.17 -0.04 2.70 2.82 2gjwA1 ARG 79 H -0.08 0.22 -1.02 -0.55 8.46 7.02 2gjwA1 ARG 79 HA -0.02 0.13 0.88 -0.75 4.34 4.57 2gjwA1 ARG 79 HB2 -0.11 0.14 0.09 -0.04 1.90 1.98 2gjwA1 ARG 79 HB3 -0.07 -0.10 0.11 -0.04 1.80 1.70 2gjwA1 ARG 79 HG2 -0.04 -0.07 0.04 -0.04 1.67 1.56 2gjwA1 ARG 79 HG3 -0.04 0.06 -0.09 -0.04 1.67 1.55 2gjwA1 ARG 79 HD2 -0.14 -0.01 -0.05 -0.04 3.22 2.98 2gjwA1 ARG 79 HD3 -0.09 -0.09 -0.04 -0.04 3.22 2.96 2gjwA1 GLY 80 H -0.03 0.66 -0.10 -0.55 8.43 8.42 2gjwA1 GLY 80 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.79 2gjwA1 GLY 80 HA3 -0.02 0.04 0.60 -0.51 4.01 4.13 2gjwA1 ASN 81 H -0.10 0.29 -0.08 -0.55 8.53 8.09 2gjwA1 ASN 81 HA -0.07 -0.00 0.58 -0.75 4.76 4.51 2gjwA1 ASN 81 HB2 -0.17 0.15 -0.05 -0.04 2.88 2.77 2gjwA1 ASN 81 HB3 -0.11 0.10 -0.05 -0.04 2.79 2.68 2gjwA1 ASN 81 HD21 -0.09 -0.06 -0.03 -0.04 7.03 6.80 2gjwA1 ASN 81 HD22 -0.12 0.26 0.02 -0.04 7.74 7.86 2gjwA1 LYS 82 H -0.08 0.06 0.18 -0.55 8.42 8.04 2gjwA1 LYS 82 HA -0.21 0.16 0.72 -0.75 4.32 4.24 2gjwA1 LYS 82 HB2 -0.06 -0.11 0.08 -0.04 1.87 1.74 2gjwA1 LYS 82 HB3 -0.10 0.11 -0.00 -0.04 1.79 1.76 2gjwA1 LYS 82 HG2 -0.08 0.20 -0.17 -0.04 1.46 1.37 2gjwA1 LYS 82 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 2gjwA1 LYS 82 HD2 -0.02 -0.08 0.00 -0.04 1.69 1.55 2gjwA1 LYS 82 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 2gjwA1 LYS 82 HE2 0.01 0.22 0.01 -0.04 2.99 3.19 2gjwA1 LYS 82 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2gjwA1 VAL 83 H -0.24 0.21 0.10 -0.55 8.24 7.76 2gjwA1 VAL 83 HA -0.09 0.42 1.11 -0.75 4.13 4.82 2gjwA1 VAL 83 HB -0.52 -0.06 0.04 -0.04 2.12 1.54 2gjwA1 VAL 83 HG13 -0.06 -0.02 -0.22 -0.04 0.97 0.63 2gjwA1 VAL 83 HG23 -0.41 0.05 -0.35 -0.04 0.95 0.20 2gjwA1 LYS 84 H 0.02 0.58 0.24 -0.55 8.42 8.70 2gjwA1 LYS 84 HA 0.07 0.16 0.96 -0.75 4.32 4.76 2gjwA1 LYS 84 HB2 0.05 0.03 0.07 -0.04 1.87 1.98 2gjwA1 LYS 84 HB3 0.07 -0.00 -0.09 -0.04 1.79 1.73 2gjwA1 LYS 84 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 2gjwA1 LYS 84 HG3 0.02 0.05 -0.19 -0.04 1.46 1.31 2gjwA1 LYS 84 HD2 0.03 0.02 -0.07 -0.04 1.69 1.62 2gjwA1 LYS 84 HD3 0.05 -0.04 -0.04 -0.04 1.68 1.60 2gjwA1 LYS 84 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 2gjwA1 LYS 84 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.94 2gjwA1 ILE 85 H 0.07 0.15 0.18 -0.55 8.25 8.10 2gjwA1 ILE 85 HA 0.07 0.22 0.76 -0.75 4.18 4.48 2gjwA1 ILE 85 HB -0.09 -0.05 0.15 -0.04 1.89 1.86 2gjwA1 ILE 85 HG12 -0.58 -0.10 0.00 -0.04 1.49 0.78 2gjwA1 ILE 85 HG13 0.02 0.06 -0.07 -0.04 1.21 1.18 2gjwA1 ILE 85 HG23 -0.23 0.00 -0.06 -0.04 0.93 0.60 2gjwA1 ILE 85 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 2gjwA1 GLN 86 H 0.12 0.63 0.09 -0.55 8.47 8.76 2gjwA1 GLN 86 HA 0.12 0.06 0.80 -0.75 4.36 4.59 2gjwA1 GLN 86 HB2 0.14 0.08 -0.44 -0.04 2.15 1.89 2gjwA1 GLN 86 HB3 0.20 -0.04 0.02 -0.04 2.02 2.16 2gjwA1 GLN 86 HG2 0.20 -0.06 -0.16 -0.04 2.40 2.34 2gjwA1 GLN 86 HG3 0.14 0.03 -0.00 -0.04 2.39 2.51 2gjwA1 GLN 86 HE21 0.17 0.02 -0.05 -0.04 6.97 7.07 2gjwA1 GLN 86 HE22 0.13 0.03 -0.09 -0.04 7.69 7.72 2gjwA1 GLY 87 H 0.10 0.14 0.10 -0.55 8.43 8.22 2gjwA1 GLY 87 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 2gjwA1 GLY 87 HA3 0.11 0.01 0.61 -0.51 4.01 4.23 2gjwA1 GLU 88 H -0.14 0.12 0.27 -0.55 8.60 8.30 2gjwA1 GLU 88 HA -0.08 0.18 0.71 -0.75 4.29 4.34 2gjwA1 GLU 88 HB2 -0.17 0.02 0.20 -0.04 2.09 2.09 2gjwA1 GLU 88 HB3 -0.17 -0.06 0.07 -0.04 1.99 1.79 2gjwA1 GLU 88 HG2 -0.80 -0.01 0.11 -0.04 2.34 1.60 2gjwA1 GLU 88 HG3 -1.23 0.04 -0.09 -0.04 2.34 1.02 2gjwA1 PHE 89 H 0.08 0.44 -0.03 -0.55 8.34 8.27 2gjwA1 PHE 89 HA 0.02 0.36 1.21 -0.75 4.62 5.46 2gjwA1 PHE 89 HB2 -0.19 -0.01 0.02 -0.04 3.15 2.93 2gjwA1 PHE 89 HB3 -0.14 0.01 0.13 -0.04 3.06 3.02 2gjwA1 PHE 89 HD2 -0.27 0.14 -0.10 -0.04 7.28 7.01 2gjwA1 PHE 89 HE2 -0.19 -0.03 -0.05 -0.04 7.38 7.06 2gjwA1 PHE 89 HZ -0.13 -0.03 -0.02 -0.04 7.32 7.11 2gjwA1 LEU 90 H 0.22 0.55 0.37 -0.55 8.37 8.96 2gjwA1 LEU 90 HA 0.15 0.16 0.70 -0.75 4.35 4.61 2gjwA1 LEU 90 HB2 0.10 -0.04 0.07 -0.04 1.64 1.73 2gjwA1 LEU 90 HB3 0.08 0.03 -0.04 -0.04 1.64 1.67 2gjwA1 LEU 90 HG 0.14 0.02 -0.17 -0.04 1.64 1.59 2gjwA1 LEU 90 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.94 2gjwA1 LEU 90 HD23 0.24 0.04 -0.04 -0.04 0.89 1.09 2gjwA1 LEU 91 H 0.10 0.63 0.25 -0.55 8.37 8.81 2gjwA1 LEU 91 HA 0.16 0.31 1.08 -0.75 4.35 5.15 2gjwA1 LEU 91 HB2 0.09 0.00 0.09 -0.04 1.64 1.77 2gjwA1 LEU 91 HB3 0.07 0.23 -0.03 -0.04 1.64 1.86 2gjwA1 LEU 91 HG 0.06 0.04 -0.18 -0.04 1.64 1.51 2gjwA1 LEU 91 HD13 0.04 0.00 -0.30 -0.04 0.93 0.63 2gjwA1 LEU 91 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.89 2gjwA1 THR 92 H 0.12 0.51 -0.00 -0.55 8.28 8.37 2gjwA1 THR 92 HA -0.00 0.34 0.63 -0.75 4.39 4.60 2gjwA1 THR 92 HB -0.00 -0.06 0.23 -0.04 4.32 4.45 2gjwA1 THR 92 HG23 -0.06 0.04 -0.16 -0.04 1.22 1.00 2gjwA1 LYS 93 H 0.01 0.13 0.15 -0.55 8.42 8.16 2gjwA1 LYS 93 HA 0.00 0.10 0.65 -0.75 4.32 4.31 2gjwA1 LYS 93 HB2 -0.00 -0.03 0.13 -0.04 1.87 1.92 2gjwA1 LYS 93 HB3 -0.01 0.02 0.04 -0.04 1.79 1.79 2gjwA1 LYS 93 HG2 -0.01 0.03 0.08 -0.04 1.46 1.51 2gjwA1 LYS 93 HG3 -0.01 0.00 0.09 -0.04 1.46 1.50 2gjwA1 LYS 93 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2gjwA1 LYS 93 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.65 2gjwA1 LYS 93 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2gjwA1 LYS 93 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.93 2gjwA1 LYS 94 H 0.06 -0.01 -0.08 -0.55 8.42 7.83 2gjwA1 LYS 94 HA -0.08 0.27 0.63 -0.75 4.32 4.39 2gjwA1 LYS 94 HB2 -0.14 -0.07 -0.02 -0.04 1.87 1.60 2gjwA1 LYS 94 HB3 -0.33 0.22 -0.02 -0.04 1.79 1.63 2gjwA1 LYS 94 HG2 -0.04 -0.16 -0.12 -0.04 1.46 1.10 2gjwA1 LYS 94 HG3 -0.09 -0.01 -0.04 -0.04 1.46 1.28 2gjwA1 LYS 94 HD2 -0.10 0.12 -0.01 -0.04 1.69 1.65 2gjwA1 LYS 94 HD3 -0.07 0.12 -0.15 -0.04 1.68 1.54 2gjwA1 LYS 94 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.84 2gjwA1 LYS 94 HE3 -0.04 -0.05 -0.11 -0.04 2.99 2.75 2gjwA1 PRO 95 HA -0.04 0.10 0.62 -0.51 4.44 4.61 2gjwA1 PRO 95 HB2 -0.18 -0.08 -0.05 -0.04 2.28 1.93 2gjwA1 PRO 95 HB3 -0.18 0.01 0.01 -0.04 2.02 1.82 2gjwA1 PRO 95 HG2 -0.04 0.14 -0.27 -0.04 2.03 1.83 2gjwA1 PRO 95 HG3 0.02 0.02 -0.03 -0.04 2.03 1.99 2gjwA1 PRO 95 HD2 -0.20 0.14 -0.12 -0.04 3.68 3.46 2gjwA1 PRO 95 HD3 -0.10 0.16 0.17 -0.04 3.65 3.85 2gjwA1 TYR 96 H 0.19 0.38 0.29 -0.55 8.29 8.59 2gjwA1 TYR 96 HA 0.10 0.17 1.08 -0.75 4.56 5.15 2gjwA1 TYR 96 HB2 0.05 0.07 0.14 -0.04 3.06 3.29 2gjwA1 TYR 96 HB3 0.10 -0.08 -0.08 -0.04 2.98 2.88 2gjwA1 TYR 96 HD2 0.13 0.08 -0.15 -0.04 7.15 7.17 2gjwA1 TYR 96 HE2 -0.31 -0.01 -0.13 -0.04 6.85 6.36 2gjwA1 LEU 97 H 0.18 0.83 0.37 -0.55 8.37 9.20 2gjwA1 LEU 97 HA -0.02 0.31 1.11 -0.75 4.35 5.00 2gjwA1 LEU 97 HB2 0.14 -0.02 -0.02 -0.04 1.64 1.70 2gjwA1 LEU 97 HB3 0.10 -0.05 0.14 -0.04 1.64 1.79 2gjwA1 LEU 97 HG -0.05 -0.02 -0.28 -0.04 1.64 1.25 2gjwA1 LEU 97 HD13 -0.25 0.01 0.06 -0.04 0.93 0.72 2gjwA1 LEU 97 HD23 0.00 -0.04 -0.06 -0.04 0.89 0.75 2gjwA1 PRO 98 HA -0.15 0.25 0.78 -0.51 4.44 4.81 2gjwA1 PRO 98 HB2 -0.92 -0.06 -0.05 -0.04 2.28 1.21 2gjwA1 PRO 98 HB3 -0.39 0.05 -0.01 -0.04 2.02 1.63 2gjwA1 PRO 98 HG2 -1.33 0.02 0.05 -0.04 2.03 0.74 2gjwA1 PRO 98 HG3 -0.29 0.01 -0.03 -0.04 2.03 1.68 2gjwA1 PRO 98 HD2 -0.53 0.16 0.32 -0.04 3.68 3.58 2gjwA1 PRO 98 HD3 -0.16 0.31 0.28 -0.04 3.65 4.04 2gjwA1 ILE 99 H -0.08 0.81 0.40 -0.55 8.25 8.83 2gjwA1 ILE 99 HA -0.05 0.05 0.62 -0.75 4.18 4.05 2gjwA1 ILE 99 HB -0.03 0.11 -0.21 -0.04 1.89 1.72 2gjwA1 ILE 99 HG12 -0.03 -0.00 -0.11 -0.04 1.49 1.30 2gjwA1 ILE 99 HG13 -0.03 0.10 -0.11 -0.04 1.21 1.13 2gjwA1 ILE 99 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.64 2gjwA1 ILE 99 HD13 -0.02 -0.04 0.11 -0.04 0.88 0.90 2gjwA1 SER 100 H -0.02 0.11 0.17 -0.55 8.46 8.18 2gjwA1 SER 100 HA -0.02 0.20 0.71 -0.75 4.49 4.63 2gjwA1 SER 100 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 2gjwA1 SER 100 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2gjwA1 GLU 101 H -0.02 0.73 0.26 -0.55 8.60 9.03 2gjwA1 GLU 101 HA -0.02 0.06 0.24 -0.75 4.29 3.82 2gjwA1 GLU 101 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 2gjwA1 GLU 101 HB3 -0.02 -0.00 0.19 -0.04 1.99 2.12 2gjwA1 GLU 101 HG2 -0.02 0.02 -0.32 -0.04 2.34 1.98 2gjwA1 GLU 101 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 2gjwA1 ARG 102 H -0.02 -0.01 -0.47 -0.55 8.46 7.41 2gjwA1 ARG 102 HA -0.03 0.07 0.33 -0.75 4.34 3.95 2gjwA1 ARG 102 HB2 -0.01 -0.01 -0.01 -0.04 1.90 1.83 2gjwA1 ARG 102 HB3 -0.01 0.03 0.04 -0.04 1.80 1.81 2gjwA1 ARG 102 HG2 -0.01 -0.11 -0.02 -0.04 1.67 1.49 2gjwA1 ARG 102 HG3 -0.00 0.02 -0.00 -0.04 1.67 1.64 2gjwA1 ARG 102 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2gjwA1 ARG 102 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 2gjwA1 LYS 103 H -0.03 0.43 -0.12 -0.55 8.42 8.15 2gjwA1 LYS 103 HA -0.03 0.05 0.33 -0.75 4.32 3.92 2gjwA1 LYS 103 HB2 -0.04 0.07 0.04 -0.04 1.87 1.90 2gjwA1 LYS 103 HB3 -0.03 0.08 0.14 -0.04 1.79 1.94 2gjwA1 LYS 103 HG2 -0.02 -0.12 0.09 -0.04 1.46 1.38 2gjwA1 LYS 103 HG3 -0.01 0.03 0.08 -0.04 1.46 1.51 2gjwA1 LYS 103 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 2gjwA1 LYS 103 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 2gjwA1 LYS 103 HE2 -0.02 0.05 0.05 -0.04 2.99 3.04 2gjwA1 LYS 103 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2gjwA1 THR 104 H -0.05 0.14 0.19 -0.55 8.28 8.02 2gjwA1 THR 104 HA -0.09 0.24 0.82 -0.75 4.39 4.60 2gjwA1 THR 104 HB -0.08 -0.05 -0.22 -0.04 4.32 3.93 2gjwA1 THR 104 HG23 -0.05 -0.00 -0.15 -0.04 1.22 0.98 2gjwA1 ILE 105 H -0.14 0.55 0.25 -0.55 8.25 8.36 2gjwA1 ILE 105 HA -0.07 0.24 0.81 -0.75 4.18 4.41 2gjwA1 ILE 105 HB -0.06 -0.05 0.05 -0.04 1.89 1.79 2gjwA1 ILE 105 HG12 -0.21 -0.07 -0.27 -0.04 1.49 0.91 2gjwA1 ILE 105 HG13 -0.14 0.00 -0.20 -0.04 1.21 0.84 2gjwA1 ILE 105 HG23 -0.06 0.02 -0.16 -0.04 0.93 0.69 2gjwA1 ILE 105 HD13 -0.32 0.04 -0.11 -0.04 0.88 0.45 2gjwA1 ARG 106 H -0.07 0.26 0.12 -0.55 8.46 8.22 2gjwA1 ARG 106 HA -0.11 0.34 0.66 -0.75 4.34 4.49 2gjwA1 ARG 106 HB2 -0.05 -0.09 0.06 -0.04 1.90 1.77 2gjwA1 ARG 106 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.66 2gjwA1 ARG 106 HG2 -0.05 0.31 -0.15 -0.04 1.67 1.73 2gjwA1 ARG 106 HG3 -0.05 -0.08 -0.35 -0.04 1.67 1.15 2gjwA1 ARG 106 HD2 -0.02 0.12 -0.01 -0.04 3.22 3.27 2gjwA1 ARG 106 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 2gjwA1 MET 107 H -0.18 0.33 0.03 -0.55 8.47 8.10 2gjwA1 MET 107 HA -0.19 0.06 0.07 -0.75 4.52 3.70 2gjwA1 MET 107 HB2 -0.76 0.05 0.02 -0.04 2.15 1.43 2gjwA1 MET 107 HB3 -0.76 0.05 -0.09 -0.04 2.03 1.19 2gjwA1 MET 107 HG2 -0.20 -0.00 -0.05 -0.04 2.63 2.34 2gjwA1 MET 107 HG3 -0.11 0.05 -0.14 -0.04 2.56 2.31 2gjwA1 MET 107 HE3 -0.62 0.00 -0.16 -0.04 2.10 1.27 2gjwA1 GLU 108 H -0.22 0.17 -0.11 -0.55 8.60 7.89 2gjwA1 GLU 108 HA -0.05 0.10 0.33 -0.75 4.29 3.92 2gjwA1 GLU 108 HB2 0.02 0.02 -0.03 -0.04 2.09 2.06 2gjwA1 GLU 108 HB3 0.11 0.07 0.01 -0.04 1.99 2.13 2gjwA1 GLU 108 HG2 0.17 0.05 -0.03 -0.04 2.34 2.48 2gjwA1 GLU 108 HG3 0.21 -0.02 0.01 -0.04 2.34 2.49 2gjwA1 GLU 109 H -0.05 0.10 -0.22 -0.55 8.60 7.89 2gjwA1 GLU 109 HA 0.01 0.06 0.38 -0.75 4.29 3.99 2gjwA1 GLU 109 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 2gjwA1 GLU 109 HB3 -0.03 0.08 0.12 -0.04 1.99 2.12 2gjwA1 GLU 109 HG2 0.00 0.04 -0.36 -0.04 2.34 1.99 2gjwA1 GLU 109 HG3 0.01 0.02 0.00 -0.04 2.34 2.32 2gjwA1 ILE 110 H -0.05 0.32 -0.30 -0.55 8.25 7.67 2gjwA1 ILE 110 HA 0.04 0.12 0.66 -0.75 4.18 4.25 2gjwA1 ILE 110 HB 0.01 0.02 -0.02 -0.04 1.89 1.86 2gjwA1 ILE 110 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 2gjwA1 ILE 110 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.11 2gjwA1 ILE 110 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 2gjwA1 ILE 110 HD13 0.03 0.03 -0.17 -0.04 0.88 0.73 2gjwA1 ALA 111 H -0.10 1.03 0.15 -0.55 8.40 8.94 2gjwA1 ALA 111 HA -0.03 0.01 0.39 -0.75 4.34 3.96 2gjwA1 ALA 111 HB3 0.00 -0.02 0.01 -0.04 1.41 1.36 2gjwA1 GLU 112 H 0.03 0.71 -0.17 -0.55 8.60 8.62 2gjwA1 GLU 112 HA 0.06 0.01 0.35 -0.75 4.29 3.96 2gjwA1 GLU 112 HB2 0.05 -0.01 0.07 -0.04 2.09 2.17 2gjwA1 GLU 112 HB3 0.06 0.08 0.09 -0.04 1.99 2.17 2gjwA1 GLU 112 HG2 0.05 -0.04 -0.03 -0.04 2.34 2.28 2gjwA1 GLU 112 HG3 0.08 0.02 -0.17 -0.04 2.34 2.23 2gjwA1 LYS 113 H 0.08 0.29 -0.24 -0.55 8.42 7.99 2gjwA1 LYS 113 HA 0.22 -0.00 0.42 -0.75 4.32 4.21 2gjwA1 LYS 113 HB2 0.12 0.05 0.22 -0.04 1.87 2.22 2gjwA1 LYS 113 HB3 0.24 0.00 -0.01 -0.04 1.79 1.98 2gjwA1 LYS 113 HG2 0.34 -0.03 0.04 -0.04 1.46 1.78 2gjwA1 LYS 113 HG3 0.15 -0.02 0.08 -0.04 1.46 1.63 2gjwA1 LYS 113 HD2 0.07 0.02 0.01 -0.04 1.69 1.75 2gjwA1 LYS 113 HD3 0.08 -0.01 -0.01 -0.04 1.68 1.70 2gjwA1 LYS 113 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 2gjwA1 LYS 113 HE3 0.06 0.00 0.03 -0.04 2.99 3.04 2gjwA1 ALA 114 H 0.06 0.56 -0.10 -0.55 8.40 8.37 2gjwA1 ALA 114 HA 0.07 0.15 0.44 -0.75 4.34 4.24 2gjwA1 ALA 114 HB3 0.01 -0.01 0.05 -0.04 1.41 1.43 2gjwA1 ARG 115 H 0.06 0.36 -0.46 -0.55 8.46 7.86 2gjwA1 ARG 115 HA 0.02 0.01 0.47 -0.75 4.34 4.08 2gjwA1 ARG 115 HB2 0.04 0.22 0.18 -0.04 1.90 2.30 2gjwA1 ARG 115 HB3 0.01 -0.08 -0.01 -0.04 1.80 1.69 2gjwA1 ARG 115 HG2 0.03 -0.06 0.01 -0.04 1.67 1.62 2gjwA1 ARG 115 HG3 0.04 0.30 -0.00 -0.04 1.67 1.97 2gjwA1 ARG 115 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 2gjwA1 ARG 115 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 2gjwA1 ASN 116 H 0.06 0.39 -0.04 -0.55 8.53 8.39 2gjwA1 ASN 116 HA -0.14 0.06 0.59 -0.75 4.76 4.52 2gjwA1 ASN 116 HB2 0.13 0.10 0.13 -0.04 2.88 3.20 2gjwA1 ASN 116 HB3 -0.25 -0.06 0.09 -0.04 2.79 2.52 2gjwA1 ASN 116 HD21 0.06 -0.09 -0.03 -0.04 7.03 6.93 2gjwA1 ASN 116 HD22 0.14 -0.01 -0.02 -0.04 7.74 7.81 2gjwA1 PHE 117 H 0.10 0.29 -0.36 -0.55 8.34 7.81 2gjwA1 PHE 117 HA -0.14 0.12 0.92 -0.75 4.62 4.76 2gjwA1 PHE 117 HB2 -0.31 0.02 0.09 -0.04 3.15 2.91 2gjwA1 PHE 117 HB3 -0.30 -0.00 -0.00 -0.04 3.06 2.71 2gjwA1 PHE 117 HD2 -0.28 0.08 -0.05 -0.04 7.28 6.98 2gjwA1 PHE 117 HE2 -0.08 -0.03 -0.04 -0.04 7.38 7.18 2gjwA1 PHE 117 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.17 2gjwA1 ASP 118 H -0.05 0.12 0.05 -0.55 8.40 7.96 2gjwA1 ASP 118 HA -0.01 0.18 0.42 -0.75 4.63 4.48 2gjwA1 ASP 118 HB2 -0.04 0.04 0.12 -0.04 2.71 2.79 2gjwA1 ASP 118 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 2gjwA1 GLU 119 H -0.01 0.16 0.28 -0.55 8.60 8.48 2gjwA1 GLU 119 HA -0.04 -0.01 0.37 -0.75 4.29 3.85 2gjwA1 GLU 119 HB2 -0.06 -0.09 -0.24 -0.04 2.09 1.66 2gjwA1 GLU 119 HB3 -0.08 0.17 0.08 -0.04 1.99 2.13 2gjwA1 GLU 119 HG2 -0.08 -0.02 0.03 -0.04 2.34 2.23 2gjwA1 GLU 119 HG3 -0.09 0.00 0.14 -0.04 2.34 2.36 2gjwA1 LEU 120 H -0.02 0.21 -0.27 -0.55 8.37 7.74 2gjwA1 LEU 120 HA -0.15 0.21 0.43 -0.75 4.35 4.08 2gjwA1 LEU 120 HB2 -0.03 0.11 0.04 -0.04 1.64 1.71 2gjwA1 LEU 120 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 2gjwA1 LEU 120 HG 0.05 -0.05 -0.46 -0.04 1.64 1.14 2gjwA1 LEU 120 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 2gjwA1 LEU 120 HD23 0.11 -0.02 -0.20 -0.04 0.89 0.74 2gjwA1 ARG 121 H -0.16 0.51 0.35 -0.55 8.46 8.61 2gjwA1 ARG 121 HA 0.09 0.34 1.09 -0.75 4.34 5.11 2gjwA1 ARG 121 HB2 -0.30 0.04 0.04 -0.04 1.90 1.64 2gjwA1 ARG 121 HB3 0.29 -0.11 -0.22 -0.04 1.80 1.71 2gjwA1 ARG 121 HG2 0.04 -0.10 -0.26 -0.04 1.67 1.31 2gjwA1 ARG 121 HG3 -0.01 0.05 -0.21 -0.04 1.67 1.47 2gjwA1 ARG 121 HD2 -0.27 0.34 -0.11 -0.04 3.22 3.13 2gjwA1 ARG 121 HD3 -0.84 -0.02 -0.12 -0.04 3.22 2.21 2gjwA1 LEU 122 H 0.28 0.72 0.30 -0.55 8.37 9.12 2gjwA1 LEU 122 HA 0.16 0.21 0.92 -0.75 4.35 4.89 2gjwA1 LEU 122 HB2 0.34 0.05 0.16 -0.04 1.64 2.16 2gjwA1 LEU 122 HB3 0.26 -0.05 0.03 -0.04 1.64 1.84 2gjwA1 LEU 122 HG 0.09 0.04 -0.07 -0.04 1.64 1.65 2gjwA1 LEU 122 HD13 0.14 0.02 -0.12 -0.04 0.93 0.93 2gjwA1 LEU 122 HD23 0.15 -0.03 -0.11 -0.04 0.89 0.86 2gjwA1 ALA 123 H 0.12 0.78 0.21 -0.55 8.40 8.96 2gjwA1 ALA 123 HA -0.18 0.12 0.75 -0.75 4.34 4.28 2gjwA1 ALA 123 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.32 2gjwA1 VAL 124 H -0.10 0.70 0.26 -0.55 8.24 8.54 2gjwA1 VAL 124 HA -0.03 0.41 0.81 -0.75 4.13 4.57 2gjwA1 VAL 124 HB 0.09 0.01 0.20 -0.04 2.12 2.39 2gjwA1 VAL 124 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.65 2gjwA1 VAL 124 HG23 0.19 0.04 -0.15 -0.04 0.95 0.99 2gjwA1 VAL 125 H -0.05 0.41 0.29 -0.55 8.24 8.34 2gjwA1 VAL 125 HA -0.09 0.39 0.86 -0.75 4.13 4.53 2gjwA1 VAL 125 HB -0.00 -0.19 0.14 -0.04 2.12 2.03 2gjwA1 VAL 125 HG13 -0.00 0.07 -0.13 -0.04 0.97 0.86 2gjwA1 VAL 125 HG23 -0.03 0.04 -0.06 -0.04 0.95 0.87 2gjwA1 ASP 126 H -0.07 0.67 0.16 -0.55 8.40 8.61 2gjwA1 ASP 126 HA -0.03 0.04 0.70 -0.75 4.63 4.59 2gjwA1 ASP 126 HB2 -0.03 -0.05 0.15 -0.04 2.71 2.74 2gjwA1 ASP 126 HB3 -0.03 0.12 0.02 -0.04 2.70 2.77 2gjwA1 GLU 127 H -0.03 0.18 0.14 -0.55 8.60 8.34 2gjwA1 GLU 127 HA -0.02 0.13 0.36 -0.75 4.29 4.01 2gjwA1 GLU 127 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 2gjwA1 GLU 127 HB3 -0.01 0.06 0.13 -0.04 1.99 2.14 2gjwA1 GLU 127 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 2gjwA1 GLU 127 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 2gjwA1 GLU 128 H -0.06 0.02 -0.36 -0.55 8.60 7.65 2gjwA1 GLU 128 HA -0.06 0.25 0.83 -0.75 4.29 4.55 2gjwA1 GLU 128 HB2 -0.06 -0.06 0.04 -0.04 2.09 1.97 2gjwA1 GLU 128 HB3 -0.07 0.08 0.16 -0.04 1.99 2.12 2gjwA1 GLU 128 HG2 -0.03 0.07 0.01 -0.04 2.34 2.35 2gjwA1 GLU 128 HG3 -0.03 -0.10 -0.10 -0.04 2.34 2.07 2gjwA1 SER 129 H -0.12 0.30 -0.35 -0.55 8.46 7.73 2gjwA1 SER 129 HA -0.29 0.05 0.23 -0.75 4.49 3.73 2gjwA1 SER 129 HB2 -1.91 -0.04 0.12 -0.04 3.95 2.08 2gjwA1 SER 129 HB3 -0.53 -0.06 -0.14 -0.04 3.93 3.16 2gjwA1 GLU 130 H -0.15 -0.18 -0.73 -0.55 8.60 7.00 2gjwA1 GLU 130 HA -0.14 0.16 0.55 -0.75 4.29 4.09 2gjwA1 GLU 130 HB2 -0.08 -0.19 -0.03 -0.04 2.09 1.74 2gjwA1 GLU 130 HB3 -0.08 0.12 -0.02 -0.04 1.99 1.96 2gjwA1 GLU 130 HG2 -0.11 0.14 -0.12 -0.04 2.34 2.22 2gjwA1 GLU 130 HG3 -0.07 -0.06 -0.02 -0.04 2.34 2.15 2gjwA1 ILE 131 H -0.12 0.20 0.17 -0.55 8.25 7.95 2gjwA1 ILE 131 HA -0.20 0.41 0.97 -0.75 4.18 4.61 2gjwA1 ILE 131 HB -0.24 0.02 0.03 -0.04 1.89 1.66 2gjwA1 ILE 131 HG12 -0.16 -0.01 -0.38 -0.04 1.49 0.91 2gjwA1 ILE 131 HG13 -0.13 0.04 -0.12 -0.04 1.21 0.96 2gjwA1 ILE 131 HG23 -0.85 -0.02 -0.25 -0.04 0.93 -0.23 2gjwA1 ILE 131 HD13 -0.12 0.02 -0.25 -0.04 0.88 0.48 2gjwA1 THR 132 H -0.23 0.53 0.28 -0.55 8.28 8.32 2gjwA1 THR 132 HA -0.17 0.17 0.80 -0.75 4.39 4.43 2gjwA1 THR 132 HB -0.03 -0.06 0.14 -0.04 4.32 4.33 2gjwA1 THR 132 HG23 -0.39 0.01 -0.09 -0.04 1.22 0.71 2gjwA1 TYR 133 H -0.00 0.30 0.13 -0.55 8.29 8.17 2gjwA1 TYR 133 HA 0.02 0.38 1.00 -0.75 4.56 5.21 2gjwA1 TYR 133 HB2 -0.03 0.09 -0.05 -0.04 3.06 3.03 2gjwA1 TYR 133 HB3 0.09 0.03 -0.18 -0.04 2.98 2.87 2gjwA1 TYR 133 HD2 0.13 0.06 -0.20 -0.04 7.15 7.10 2gjwA1 TYR 133 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.58 2gjwA1 PHE 134 H 0.33 0.52 0.28 -0.55 8.34 8.92 2gjwA1 PHE 134 HA 0.18 0.23 0.92 -0.75 4.62 5.20 2gjwA1 PHE 134 HB2 0.25 -0.08 0.13 -0.04 3.15 3.41 2gjwA1 PHE 134 HB3 0.41 0.03 -0.15 -0.04 3.06 3.31 2gjwA1 PHE 134 HD2 0.12 0.07 -0.20 -0.04 7.28 7.23 2gjwA1 PHE 134 HE2 0.01 -0.00 -0.11 -0.04 7.38 7.24 2gjwA1 PHE 134 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 2gjwA1 ARG 135 H 0.20 0.73 0.29 -0.55 8.46 9.13 2gjwA1 ARG 135 HA 0.10 0.33 0.80 -0.75 4.34 4.82 2gjwA1 ARG 135 HB2 0.06 -0.04 0.07 -0.04 1.90 1.95 2gjwA1 ARG 135 HB3 0.14 -0.08 0.11 -0.04 1.80 1.94 2gjwA1 ARG 135 HG2 0.06 -0.04 -0.12 -0.04 1.67 1.53 2gjwA1 ARG 135 HG3 -0.01 0.25 0.00 -0.04 1.67 1.87 2gjwA1 ARG 135 HD2 -0.09 0.00 -0.02 -0.04 3.22 3.07 2gjwA1 ARG 135 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2gjwA1 VAL 136 H 0.06 0.54 0.20 -0.55 8.24 8.49 2gjwA1 VAL 136 HA -0.26 0.27 0.99 -0.75 4.13 4.38 2gjwA1 VAL 136 HB -0.05 0.05 0.06 -0.04 2.12 2.13 2gjwA1 VAL 136 HG13 -0.44 -0.04 -0.24 -0.04 0.97 0.22 2gjwA1 VAL 136 HG23 -0.07 0.02 -0.27 -0.04 0.95 0.59 2gjwA1 TYR 137 H -0.25 0.51 0.30 -0.55 8.29 8.30 2gjwA1 TYR 137 HA -0.06 0.13 0.76 -0.75 4.56 4.64 2gjwA1 TYR 137 HB2 -0.02 0.07 -0.06 -0.04 3.06 3.02 2gjwA1 TYR 137 HB3 -0.03 0.04 -0.14 -0.04 2.98 2.80 2gjwA1 TYR 137 HD2 -0.01 0.02 -0.37 -0.04 7.15 6.75 2gjwA1 TYR 137 HE2 0.05 -0.04 -0.15 -0.04 6.85 6.67 2gjwA1 GLU 138 H 0.08 0.16 0.12 -0.55 8.60 8.41 2gjwA1 GLU 138 HA -0.02 0.21 0.79 -0.75 4.29 4.52 2gjwA1 GLU 138 HB2 0.06 -0.04 0.21 -0.04 2.09 2.28 2gjwA1 GLU 138 HB3 0.06 0.10 0.10 -0.04 1.99 2.20 2gjwA1 GLU 138 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 2gjwA1 GLU 138 HG3 0.05 0.01 0.05 -0.04 2.34 2.40 2gjwA1 PRO 139 HA 0.20 0.08 0.22 -0.51 4.44 4.43 2gjwA1 PRO 139 HB2 -0.13 -0.12 -0.02 -0.04 2.28 1.98 2gjwA1 PRO 139 HB3 -0.24 0.05 -0.05 -0.04 2.02 1.74 2gjwA1 PRO 139 HG2 -0.18 0.01 -0.23 -0.04 2.03 1.58 2gjwA1 PRO 139 HG3 -0.24 0.01 -0.21 -0.04 2.03 1.56 2gjwA1 PRO 139 HD2 -0.01 0.29 -0.04 -0.04 3.68 3.88 2gjwA1 PRO 139 HD3 -0.23 0.25 0.20 -0.04 3.65 3.83 2gjwA1 ASP 140 H 0.12 0.05 0.09 -0.55 8.40 8.11 2gjwA1 ASP 140 HA 0.05 0.23 0.39 -0.75 4.63 4.55 2gjwA1 ASP 140 HB2 0.11 -0.05 0.13 -0.04 2.71 2.86 2gjwA1 ASP 140 HB3 0.06 0.03 -0.01 -0.04 2.70 2.73 2gjwA1 MET 141 H 0.02 -0.02 -0.04 -0.55 8.47 7.89 2gjwA1 MET 141 HA 0.18 -0.03 0.19 -0.75 4.52 4.11 2gjwA1 MET 141 HB2 -0.11 0.17 -0.28 -0.04 2.15 1.90 2gjwA1 MET 141 HB3 -0.32 0.00 0.05 -0.04 2.03 1.72 2gjwA1 MET 141 HG2 -0.28 -0.04 -0.42 -0.04 2.63 1.86 2gjwA1 MET 141 HG3 -0.62 -0.02 -0.20 -0.04 2.56 1.68 2gjwA1 MET 141 HE3 -1.16 0.00 -0.15 -0.04 2.10 0.75 2gjwA1 MET 142 H 0.04 0.04 -0.21 -0.55 8.47 7.80 2gjwA1 MET 142 HA -0.17 0.29 0.82 -0.75 4.52 4.70 2gjwA1 MET 142 HB2 -0.05 -0.14 -0.00 -0.04 2.15 1.92 2gjwA1 MET 142 HB3 -0.10 0.07 -0.01 -0.04 2.03 1.95 2gjwA1 MET 142 HG2 -0.01 0.13 -0.20 -0.04 2.63 2.51 2gjwA1 MET 142 HG3 -0.03 -0.09 -0.01 -0.04 2.56 2.39 2gjwA1 MET 142 HE3 -0.06 0.01 0.06 -0.04 2.10 2.07 2gjwA1 GLY 143 H -0.62 1.33 0.38 -0.55 8.43 8.97 2gjwA1 GLY 143 HA2 -0.58 -0.04 0.89 -0.51 4.01 3.77 2gjwA1 GLY 143 HA3 -0.82 0.18 0.15 -0.51 4.01 3.01 2gjwA1 GLU 144 H -0.17 0.51 0.33 -0.55 8.60 8.72 2gjwA1 GLU 144 HA -0.09 0.12 0.66 -0.75 4.29 4.23 2gjwA1 GLU 144 HB2 -0.05 -0.01 0.00 -0.04 2.09 2.00 2gjwA1 GLU 144 HB3 -0.04 -0.05 0.12 -0.04 1.99 1.98 2gjwA1 GLU 144 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 2gjwA1 GLU 144 HG3 -0.04 -0.09 -0.05 -0.04 2.34 2.12 2gjwA1 GLN 145 H -0.10 0.49 0.09 -0.55 8.47 8.40 2gjwA1 GLN 145 HA 0.00 0.05 0.43 -0.75 4.36 4.09 2gjwA1 GLN 145 HB2 -0.02 0.27 0.02 -0.04 2.15 2.38 2gjwA1 GLN 145 HB3 0.04 -0.10 -0.13 -0.04 2.02 1.79 2gjwA1 GLN 145 HG2 0.02 0.07 0.12 -0.04 2.40 2.56 2gjwA1 GLN 145 HG3 0.03 -0.20 -0.11 -0.04 2.39 2.08 2gjwA1 GLN 145 HE21 0.12 -0.09 0.08 -0.04 6.97 7.03 2gjwA1 GLN 145 HE22 0.02 0.57 0.24 -0.04 7.69 8.48 2gjwA1 LYS 146 H 0.01 0.27 0.35 -0.55 8.42 8.49 2gjwA1 LYS 146 HA 0.02 0.05 0.77 -0.75 4.32 4.40 2gjwA1 LYS 146 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 2gjwA1 LYS 146 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 2gjwA1 LYS 146 HG2 -0.00 -0.00 0.00 -0.04 1.46 1.42 2gjwA1 LYS 146 HG3 -0.01 0.16 0.01 -0.04 1.46 1.58 2gjwA1 LYS 146 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2gjwA1 LYS 146 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2gjwA1 LYS 146 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.90 2gjwA1 LYS 146 HE3 -0.00 -0.02 -0.00 -0.04 2.99 2.92 2gjwA1 GLU 147 H 0.04 0.03 0.03 -0.55 8.60 8.16 2gjwA1 GLU 147 HA 0.15 0.30 0.74 -0.75 4.29 4.73 2gjwA1 GLU 147 HB2 0.04 -0.10 0.11 -0.04 2.09 2.09 2gjwA1 GLU 147 HB3 -0.03 -0.03 -0.09 -0.04 1.99 1.80 2gjwA1 GLU 147 HG2 0.15 0.09 -0.32 -0.04 2.34 2.22 2gjwA1 GLU 147 HG3 0.10 0.11 -0.17 -0.04 2.34 2.34 2gjwA1 GLU 148 H -0.01 0.03 0.08 -0.55 8.60 8.15 2gjwA1 GLU 148 HA -0.04 -0.04 0.36 -0.75 4.29 3.82 2gjwA1 GLU 148 HB2 0.02 -0.06 -0.10 -0.04 2.09 1.90 2gjwA1 GLU 148 HB3 0.04 0.18 0.23 -0.04 1.99 2.40 2gjwA1 GLU 148 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.27 2gjwA1 GLU 148 HG3 0.01 0.02 -0.09 -0.04 2.34 2.23 2gjwA1 LEU 149 H -0.12 0.07 0.07 -0.55 8.37 7.84 2gjwA1 LEU 149 HA -0.47 0.21 0.26 -0.75 4.35 3.60 2gjwA1 LEU 149 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.46 2gjwA1 LEU 149 HB3 -0.29 0.05 -0.05 -0.04 1.64 1.32 2gjwA1 LEU 149 HG -0.26 -0.11 -0.18 -0.04 1.64 1.05 2gjwA1 LEU 149 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 2gjwA1 LEU 149 HD23 -0.82 0.03 -0.12 -0.04 0.89 -0.06 2gjwA1 PRO 150 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2gjwA1 PRO 150 HB2 0.01 -0.02 -0.18 -0.04 2.28 2.06 2gjwA1 PRO 150 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 2gjwA1 PRO 150 HG2 0.05 -0.06 -0.10 -0.04 2.03 1.88 2gjwA1 PRO 150 HG3 0.21 0.02 -0.05 -0.04 2.03 2.16 2gjwA1 PRO 150 HD2 -0.45 0.07 0.11 -0.04 3.68 3.37 2gjwA1 PRO 150 HD3 0.05 0.25 0.10 -0.04 3.65 4.01 2gjwA1 GLU 151 H -0.01 0.11 0.15 -0.55 8.60 8.30 2gjwA1 GLU 151 HA -0.04 0.33 0.95 -0.75 4.29 4.78 2gjwA1 GLU 151 HB2 -0.02 -0.05 0.17 -0.04 2.09 2.15 2gjwA1 GLU 151 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.94 2gjwA1 GLU 151 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2gjwA1 GLU 151 HG3 -0.03 0.10 0.07 -0.04 2.34 2.44 2gjwA1 ILE 152 H -0.04 0.77 0.23 -0.55 8.25 8.66 2gjwA1 ILE 152 HA -0.00 0.19 1.12 -0.75 4.18 4.74 2gjwA1 ILE 152 HB 0.01 -0.11 0.08 -0.04 1.89 1.82 2gjwA1 ILE 152 HG12 -0.05 0.10 -0.19 -0.04 1.49 1.30 2gjwA1 ILE 152 HG13 -0.02 -0.09 -0.34 -0.04 1.21 0.72 2gjwA1 ILE 152 HG23 0.00 0.03 -0.29 -0.04 0.93 0.63 2gjwA1 ILE 152 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 2gjwA1 ALA 153 H 0.00 0.14 0.24 -0.55 8.40 8.24 2gjwA1 ALA 153 HA -0.01 0.21 1.04 -0.75 4.34 4.83 2gjwA1 ALA 153 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2gjwA1 GLY 154 H -0.00 0.71 0.37 -0.55 8.43 8.96 2gjwA1 GLY 154 HA2 0.01 0.37 1.16 -0.51 4.01 5.04 2gjwA1 GLY 154 HA3 0.01 -0.06 0.12 -0.51 4.01 3.57 2gjwA1 VAL 155 H 0.01 0.79 0.38 -0.55 8.24 8.87 2gjwA1 VAL 155 HA 0.00 0.01 0.93 -0.75 4.13 4.31 2gjwA1 VAL 155 HB 0.01 0.03 0.17 -0.04 2.12 2.29 2gjwA1 VAL 155 HG13 0.00 0.02 -0.12 -0.04 0.97 0.82 2gjwA1 VAL 155 HG23 0.00 0.01 -0.05 -0.04 0.95 0.87 2gjwA1 LEU 156 H -0.00 0.07 0.12 -0.55 8.37 8.01 2gjwA1 LEU 156 HA 0.01 0.12 0.73 -0.75 4.35 4.45 2gjwA1 LEU 156 HB2 -0.02 -0.06 -0.06 -0.04 1.64 1.46 2gjwA1 LEU 156 HB3 -0.01 0.03 -0.02 -0.04 1.64 1.60 2gjwA1 LEU 156 HG -0.04 -0.01 -0.17 -0.04 1.64 1.38 2gjwA1 LEU 156 HD13 -0.02 0.03 -0.32 -0.04 0.93 0.58 2gjwA1 LEU 156 HD23 -0.03 -0.00 -0.32 -0.04 0.89 0.50 2gjwA1 SER 157 H 0.02 0.48 0.06 -0.55 8.46 8.48 2gjwA1 SER 157 HA 0.01 0.11 0.78 -0.75 4.49 4.64 2gjwA1 SER 157 HB2 0.02 0.03 -0.25 -0.04 3.95 3.71 2gjwA1 SER 157 HB3 0.04 0.05 0.15 -0.04 3.93 4.13 2gjwA1 ASP 158 H -0.00 0.19 0.03 -0.55 8.40 8.08 2gjwA1 ASP 158 HA -0.02 0.06 0.39 -0.75 4.63 4.30 2gjwA1 ASP 158 HB2 0.01 0.02 0.01 -0.04 2.71 2.70 2gjwA1 ASP 158 HB3 0.04 0.01 0.16 -0.04 2.70 2.87 2gjwA1 GLU 159 H 0.09 0.31 0.41 -0.55 8.60 8.87 2gjwA1 GLU 159 HA -0.16 0.23 1.01 -0.75 4.29 4.62 2gjwA1 GLU 159 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2gjwA1 GLU 159 HB3 -0.41 -0.05 0.17 -0.04 1.99 1.66 2gjwA1 GLU 159 HG2 -0.14 0.01 -0.01 -0.04 2.34 2.17 2gjwA1 GLU 159 HG3 -0.06 -0.05 -0.39 -0.04 2.34 1.80 2gjwA1 TYR 160 H 0.11 0.47 -0.00 -0.55 8.29 8.31 2gjwA1 TYR 160 HA -0.01 0.15 0.83 -0.75 4.56 4.77 2gjwA1 TYR 160 HB2 -0.02 -0.01 -0.06 -0.04 3.06 2.94 2gjwA1 TYR 160 HB3 -0.01 0.07 -0.06 -0.04 2.98 2.94 2gjwA1 TYR 160 HD2 -0.01 -0.04 -0.29 -0.04 7.15 6.77 2gjwA1 TYR 160 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 2gjwA1 VAL 161 H 0.09 0.41 0.17 -0.55 8.24 8.36 2gjwA1 VAL 161 HA 0.04 0.33 1.06 -0.75 4.13 4.81 2gjwA1 VAL 161 HB 0.02 -0.03 -0.30 -0.04 2.12 1.78 2gjwA1 VAL 161 HG13 -0.00 -0.02 -0.22 -0.04 0.97 0.69 2gjwA1 VAL 161 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2gjwA1 ILE 162 H 0.03 0.70 0.34 -0.55 8.25 8.77 2gjwA1 ILE 162 HA 0.03 0.34 0.97 -0.75 4.18 4.76 2gjwA1 ILE 162 HB 0.01 -0.04 0.10 -0.04 1.89 1.91 2gjwA1 ILE 162 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.24 2gjwA1 ILE 162 HG13 0.03 0.06 -0.07 -0.04 1.21 1.19 2gjwA1 ILE 162 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.81 2gjwA1 ILE 162 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 2gjwA1 THR 163 H 0.02 0.56 0.39 -0.55 8.28 8.70 2gjwA1 THR 163 HA 0.02 0.23 0.97 -0.75 4.39 4.86 2gjwA1 THR 163 HB 0.02 0.02 -0.14 -0.04 4.32 4.18 2gjwA1 THR 163 HG23 0.05 0.02 -0.13 -0.04 1.22 1.12 2gjwA1 LYS 164 H 0.02 0.23 0.25 -0.55 8.42 8.36 2gjwA1 LYS 164 HA 0.02 0.24 0.71 -0.75 4.32 4.53 2gjwA1 LYS 164 HB2 0.02 0.02 0.05 -0.04 1.87 1.91 2gjwA1 LYS 164 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2gjwA1 LYS 164 HG2 0.01 -0.11 0.02 -0.04 1.46 1.34 2gjwA1 LYS 164 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 2gjwA1 LYS 164 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 2gjwA1 LYS 164 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2gjwA1 LYS 164 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.87 2gjwA1 LYS 164 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2gjwA1 GLN 165 H 0.03 0.03 -0.02 -0.55 8.47 7.96 2gjwA1 GLN 165 HA 0.04 0.15 0.62 -0.75 4.36 4.42 2gjwA1 GLN 165 HB2 0.04 -0.03 0.18 -0.04 2.15 2.31 2gjwA1 GLN 165 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2gjwA1 GLN 165 HG2 0.02 0.19 0.14 -0.04 2.40 2.71 2gjwA1 GLN 165 HG3 0.03 0.08 0.08 -0.04 2.39 2.54 2gjwA1 GLN 165 HE21 0.01 0.02 0.12 -0.04 6.97 7.08 2gjwA1 GLN 165 HE22 0.02 0.12 -0.08 -0.04 7.69 7.70 2gjwA1 THR 166 H 0.06 0.50 0.17 -0.55 8.28 8.47 2gjwA1 THR 166 HA 0.11 0.06 0.14 -0.75 4.39 3.95 2gjwA1 THR 166 HB 0.09 0.00 -0.01 -0.04 4.32 4.36 2gjwA1 THR 166 HG23 0.04 0.05 -0.02 -0.04 1.22 1.25 2gjwA1 GLU 167 H 0.10 0.05 -0.66 -0.55 8.60 7.54 2gjwA1 GLU 167 HA 0.10 0.10 0.44 -0.75 4.29 4.17 2gjwA1 GLU 167 HB2 0.08 0.03 0.04 -0.04 2.09 2.20 2gjwA1 GLU 167 HB3 0.11 -0.02 -0.02 -0.04 1.99 2.02 2gjwA1 GLU 167 HG2 0.15 0.04 -0.05 -0.04 2.34 2.44 2gjwA1 GLU 167 HG3 0.26 0.02 -0.25 -0.04 2.34 2.34 2gjwA1 ILE 168 H 0.16 0.45 -0.28 -0.55 8.25 8.03 2gjwA1 ILE 168 HA 0.30 0.11 0.22 -0.75 4.18 4.05 2gjwA1 ILE 168 HB 0.10 0.06 0.01 -0.04 1.89 2.03 2gjwA1 ILE 168 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.23 2gjwA1 ILE 168 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.02 2gjwA1 ILE 168 HG23 0.20 -0.00 -0.32 -0.04 0.93 0.76 2gjwA1 ILE 168 HD13 -0.11 0.02 -0.07 -0.04 0.88 0.68 2gjwA1 PHE 169 H 0.34 0.16 -0.45 -0.55 8.34 7.84 2gjwA1 PHE 169 HA 0.25 0.14 0.76 -0.75 4.62 5.01 2gjwA1 PHE 169 HB2 0.13 0.16 -0.20 -0.04 3.15 3.20 2gjwA1 PHE 169 HB3 0.11 -0.04 -0.08 -0.04 3.06 3.02 2gjwA1 PHE 169 HD2 0.09 0.23 -0.44 -0.04 7.28 7.12 2gjwA1 PHE 169 HE2 0.17 0.06 -0.07 -0.04 7.38 7.49 2gjwA1 PHE 169 HZ 0.22 0.03 -0.02 -0.04 7.32 7.51 2gjwA1 SER 170 H 0.30 0.54 0.04 -0.55 8.46 8.79 2gjwA1 SER 170 HA 0.12 0.01 0.39 -0.75 4.49 4.25 2gjwA1 SER 170 HB2 0.17 0.04 0.06 -0.04 3.95 4.17 2gjwA1 SER 170 HB3 0.10 -0.10 0.24 -0.04 3.93 4.13 2gjwA1 ARG 171 H -0.00 0.22 -0.37 -0.55 8.46 7.75 2gjwA1 ARG 171 HA -0.23 0.17 0.84 -0.75 4.34 4.37 2gjwA1 ARG 171 HB2 -0.21 -0.08 -0.09 -0.04 1.90 1.48 2gjwA1 ARG 171 HB3 -0.30 0.09 0.03 -0.04 1.80 1.58 2gjwA1 ARG 171 HG2 -0.76 -0.04 -0.06 -0.04 1.67 0.78 2gjwA1 ARG 171 HG3 -1.35 0.10 -0.17 -0.04 1.67 0.21 2gjwA1 ARG 171 HD2 -0.27 0.08 0.12 -0.04 3.22 3.12 2gjwA1 ARG 171 HD3 -0.20 -0.10 0.02 -0.04 3.22 2.90 2gjwA1 TYR 172 H 0.14 -0.03 -0.21 -0.55 8.29 7.63 2gjwA1 TYR 172 HA 0.09 0.37 0.97 -0.75 4.56 5.23 2gjwA1 TYR 172 HB2 0.37 0.03 0.07 -0.04 3.06 3.48 2gjwA1 TYR 172 HB3 0.41 -0.01 0.11 -0.04 2.98 3.44 2gjwA1 TYR 172 HD2 0.10 -0.00 -0.09 -0.04 7.15 7.12 2gjwA1 TYR 172 HE2 0.04 0.06 -0.05 -0.04 6.85 6.86 2gjwA1 PHE 173 H 0.06 0.09 -0.10 -0.55 8.34 7.83 2gjwA1 PHE 173 HA -0.51 0.15 0.30 -0.75 4.62 3.80 2gjwA1 PHE 173 HB2 -0.28 0.01 -0.32 -0.04 3.15 2.52 2gjwA1 PHE 173 HB3 -0.21 0.09 -0.14 -0.04 3.06 2.75 2gjwA1 PHE 173 HD2 -0.60 0.03 -0.06 -0.04 7.28 6.60 2gjwA1 PHE 173 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.29 2gjwA1 PHE 173 HZ 0.10 -0.03 -0.01 -0.04 7.32 7.34 2gjwA1 TYR 174 H 0.48 0.31 -0.27 -0.55 8.29 8.26 2gjwA1 TYR 174 HA 0.07 0.05 0.55 -0.75 4.56 4.48 2gjwA1 TYR 174 HB2 0.18 0.03 -0.14 -0.04 3.06 3.09 2gjwA1 TYR 174 HB3 0.15 -0.16 -0.05 -0.04 2.98 2.88 2gjwA1 TYR 174 HD2 0.24 -0.04 -0.06 -0.04 7.15 7.25 2gjwA1 TYR 174 HE2 0.32 0.01 -0.01 -0.04 6.85 7.13 2gjwA1 GLY 175 H 0.16 0.01 0.18 -0.55 8.43 8.22 2gjwA1 GLY 175 HA2 0.14 -0.14 0.44 -0.51 4.01 3.94 2gjwA1 GLY 175 HA3 0.18 -0.01 0.08 -0.51 4.01 3.75 2gjwA1 SER 176 H 0.01 0.26 0.25 -0.55 8.46 8.42 2gjwA1 SER 176 HA -0.20 0.22 0.54 -0.75 4.49 4.30 2gjwA1 SER 176 HB2 -0.10 0.02 0.09 -0.04 3.95 3.91 2gjwA1 SER 176 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 2gjwA1 GLU 177 H -0.74 0.20 0.12 -0.55 8.60 7.64 2gjwA1 GLU 177 HA -0.49 0.07 0.46 -0.75 4.29 3.57 2gjwA1 GLU 177 HB2 -0.85 0.02 0.13 -0.04 2.09 1.36 2gjwA1 GLU 177 HB3 -0.23 -0.00 0.10 -0.04 1.99 1.81 2gjwA1 GLU 177 HG2 -0.32 -0.02 -0.05 -0.04 2.34 1.91 2gjwA1 GLU 177 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 2gjwA1 LYS 178 H -0.15 0.54 0.19 -0.55 8.42 8.45 2gjwA1 LYS 178 HA -0.09 0.13 0.84 -0.75 4.32 4.45 2gjwA1 LYS 178 HB2 -0.10 -0.02 -0.06 -0.04 1.87 1.65 2gjwA1 LYS 178 HB3 -0.08 -0.05 0.05 -0.04 1.79 1.67 2gjwA1 LYS 178 HG2 -0.12 0.18 -0.31 -0.04 1.46 1.17 2gjwA1 LYS 178 HG3 -0.14 -0.07 -0.20 -0.04 1.46 1.01 2gjwA1 LYS 178 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 2gjwA1 LYS 178 HD3 -0.12 0.00 -0.07 -0.04 1.68 1.45 2gjwA1 LYS 178 HE2 -0.14 -0.03 -0.08 -0.04 2.99 2.71 2gjwA1 LYS 178 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 2gjwA1 GLY 179 H -0.06 0.19 0.00 -0.55 8.43 8.02 2gjwA1 GLY 179 HA2 -0.02 0.06 0.35 -0.51 4.01 3.88 2gjwA1 GLY 179 HA3 -0.03 0.01 0.63 -0.51 4.01 4.11 2gjwA1 ASP 180 H -0.01 0.14 0.25 -0.55 8.40 8.22 2gjwA1 ASP 180 HA 0.00 0.17 0.82 -0.75 4.63 4.87 2gjwA1 ASP 180 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.73 2gjwA1 ASP 180 HB3 0.01 0.02 0.19 -0.04 2.70 2.87 2gjwA1 LEU 181 H -0.02 0.31 -0.02 -0.55 8.37 8.09 2gjwA1 LEU 181 HA -0.00 0.22 0.86 -0.75 4.35 4.67 2gjwA1 LEU 181 HB2 -0.03 0.16 0.08 -0.04 1.64 1.81 2gjwA1 LEU 181 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.56 2gjwA1 LEU 181 HG -0.01 -0.02 -0.04 -0.04 1.64 1.53 2gjwA1 LEU 181 HD13 -0.00 0.00 -0.17 -0.04 0.93 0.72 2gjwA1 LEU 181 HD23 -0.02 -0.04 0.03 -0.04 0.89 0.82 2gjwA1 VAL 182 H 0.01 0.57 0.30 -0.55 8.24 8.57 2gjwA1 VAL 182 HA -0.07 0.25 0.93 -0.75 4.13 4.49 2gjwA1 VAL 182 HB 0.06 -0.04 -0.10 -0.04 2.12 2.00 2gjwA1 VAL 182 HG13 0.11 -0.01 -0.38 -0.04 0.97 0.66 2gjwA1 VAL 182 HG23 0.04 -0.02 -0.25 -0.04 0.95 0.68 2gjwA1 THR 183 H -0.06 0.51 0.19 -0.55 8.28 8.37 2gjwA1 THR 183 HA 0.03 0.22 0.95 -0.75 4.39 4.83 2gjwA1 THR 183 HB -0.13 -0.00 -0.11 -0.04 4.32 4.04 2gjwA1 THR 183 HG23 -0.13 0.01 -0.14 -0.04 1.22 0.92 2gjwA1 LEU 184 H 0.11 0.81 0.31 -0.55 8.37 9.04 2gjwA1 LEU 184 HA 0.16 0.05 0.83 -0.75 4.35 4.63 2gjwA1 LEU 184 HB2 0.09 0.17 0.11 -0.04 1.64 1.97 2gjwA1 LEU 184 HB3 0.10 -0.03 -0.08 -0.04 1.64 1.59 2gjwA1 LEU 184 HG 0.14 -0.02 -0.16 -0.04 1.64 1.55 2gjwA1 LEU 184 HD13 0.18 0.00 -0.35 -0.04 0.93 0.72 2gjwA1 LEU 184 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 2gjwA1 SER 185 H 0.15 0.13 0.21 -0.55 8.46 8.40 2gjwA1 SER 185 HA -0.07 0.27 0.68 -0.75 4.49 4.61 2gjwA1 SER 185 HB2 -0.03 0.04 0.19 -0.04 3.95 4.11 2gjwA1 SER 185 HB3 0.10 0.13 0.18 -0.04 3.93 4.30 2gjwA1 LEU 186 H -0.18 0.35 0.23 -0.55 8.37 8.22 2gjwA1 LEU 186 HA -0.07 0.05 0.27 -0.75 4.35 3.84 2gjwA1 LEU 186 HB2 -0.14 0.01 0.13 -0.04 1.64 1.59 2gjwA1 LEU 186 HB3 -0.21 -0.00 0.01 -0.04 1.64 1.40 2gjwA1 LEU 186 HG -0.25 0.24 0.14 -0.04 1.64 1.73 2gjwA1 LEU 186 HD13 -0.21 0.03 -0.02 -0.04 0.93 0.69 2gjwA1 LEU 186 HD23 -0.12 -0.04 -0.26 -0.04 0.89 0.43 2gjwA1 ILE 187 H 0.02 0.11 -0.22 -0.55 8.25 7.60 2gjwA1 ILE 187 HA 0.23 0.08 0.24 -0.75 4.18 3.98 2gjwA1 ILE 187 HB 0.15 -0.01 0.07 -0.04 1.89 2.06 2gjwA1 ILE 187 HG12 -0.18 0.07 -0.05 -0.04 1.49 1.29 2gjwA1 ILE 187 HG13 0.27 -0.03 0.04 -0.04 1.21 1.45 2gjwA1 ILE 187 HG23 -0.23 0.02 -0.07 -0.04 0.93 0.60 2gjwA1 ILE 187 HD13 0.14 0.01 -0.13 -0.04 0.88 0.85 2gjwA1 GLU 188 H 0.00 0.08 -0.30 -0.55 8.60 7.83 2gjwA1 GLU 188 HA 0.23 0.15 0.41 -0.75 4.29 4.32 2gjwA1 GLU 188 HB2 0.15 0.02 0.14 -0.04 2.09 2.36 2gjwA1 GLU 188 HB3 0.36 0.05 -0.01 -0.04 1.99 2.34 2gjwA1 GLU 188 HG2 0.34 0.16 0.07 -0.04 2.34 2.87 2gjwA1 GLU 188 HG3 0.01 -0.08 0.06 -0.04 2.34 2.28 2gjwA1 SER 189 H 0.07 0.68 -0.11 -0.55 8.46 8.55 2gjwA1 SER 189 HA 0.05 0.01 0.32 -0.75 4.49 4.11 2gjwA1 SER 189 HB2 -0.00 0.14 0.09 -0.04 3.95 4.13 2gjwA1 SER 189 HB3 0.00 -0.06 -0.10 -0.04 3.93 3.73 2gjwA1 LEU 190 H 0.05 0.69 -0.20 -0.55 8.37 8.36 2gjwA1 LEU 190 HA 0.00 -0.05 0.30 -0.75 4.35 3.85 2gjwA1 LEU 190 HB2 -0.07 -0.06 0.03 -0.04 1.64 1.50 2gjwA1 LEU 190 HB3 -0.03 0.15 0.07 -0.04 1.64 1.80 2gjwA1 LEU 190 HG -0.30 0.06 -0.17 -0.04 1.64 1.18 2gjwA1 LEU 190 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.84 2gjwA1 LEU 190 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.34 2gjwA1 TYR 191 H 0.34 0.32 -0.35 -0.55 8.29 8.05 2gjwA1 TYR 191 HA 0.41 0.04 0.42 -0.75 4.56 4.67 2gjwA1 TYR 191 HB2 0.61 -0.01 0.09 -0.04 3.06 3.71 2gjwA1 TYR 191 HB3 0.40 0.04 0.22 -0.04 2.98 3.60 2gjwA1 TYR 191 HD2 0.35 -0.04 -0.01 -0.04 7.15 7.41 2gjwA1 TYR 191 HE2 0.17 0.02 -0.05 -0.04 6.85 6.95 2gjwA1 LEU 192 H 0.11 0.65 -0.06 -0.55 8.37 8.53 2gjwA1 LEU 192 HA -0.34 0.10 0.38 -0.75 4.35 3.74 2gjwA1 LEU 192 HB2 -0.04 0.06 0.08 -0.04 1.64 1.71 2gjwA1 LEU 192 HB3 -0.13 -0.09 -0.04 -0.04 1.64 1.34 2gjwA1 LEU 192 HG 0.04 0.05 0.02 -0.04 1.64 1.71 2gjwA1 LEU 192 HD13 -0.19 -0.03 -0.17 -0.04 0.93 0.50 2gjwA1 LEU 192 HD23 -0.49 0.02 -0.06 -0.04 0.89 0.32 2gjwA1 LEU 193 H -0.01 0.55 -0.13 -0.55 8.37 8.24 2gjwA1 LEU 193 HA -0.04 0.11 0.67 -0.75 4.35 4.34 2gjwA1 LEU 193 HB2 -0.01 0.03 0.07 -0.04 1.64 1.69 2gjwA1 LEU 193 HB3 0.00 0.06 0.15 -0.04 1.64 1.82 2gjwA1 LEU 193 HG -0.01 0.04 -0.13 -0.04 1.64 1.50 2gjwA1 LEU 193 HD13 -0.02 0.00 0.11 -0.04 0.93 0.98 2gjwA1 LEU 193 HD23 -0.02 -0.06 -0.02 -0.04 0.89 0.76 2gjwA1 ASP 194 H 0.03 0.57 -0.05 -0.55 8.40 8.40 2gjwA1 ASP 194 HA 0.03 -0.03 0.39 -0.75 4.63 4.26 2gjwA1 ASP 194 HB2 0.14 0.18 0.18 -0.04 2.71 3.17 2gjwA1 ASP 194 HB3 0.11 -0.02 0.07 -0.04 2.70 2.82 2gjwA1 LEU 195 H -0.14 0.22 -0.53 -0.55 8.37 7.36 2gjwA1 LEU 195 HA -0.07 0.11 0.65 -0.75 4.35 4.28 2gjwA1 LEU 195 HB2 -0.23 0.02 0.04 -0.04 1.64 1.43 2gjwA1 LEU 195 HB3 -0.14 -0.02 0.11 -0.04 1.64 1.55 2gjwA1 LEU 195 HG -0.60 0.25 0.03 -0.04 1.64 1.28 2gjwA1 LEU 195 HD13 -0.31 -0.02 -0.02 -0.04 0.93 0.54 2gjwA1 LEU 195 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.72 2gjwA1 GLY 196 H -0.05 0.68 -0.36 -0.55 8.43 8.15 2gjwA1 GLY 196 HA2 -0.04 0.01 0.37 -0.51 4.01 3.85 2gjwA1 GLY 196 HA3 -0.03 -0.02 0.46 -0.51 4.01 3.91 2gjwA1 LYS 197 H -0.09 0.48 0.12 -0.55 8.42 8.38 2gjwA1 LYS 197 HA -0.06 0.22 0.99 -0.75 4.32 4.72 2gjwA1 LYS 197 HB2 -0.15 -0.06 0.07 -0.04 1.87 1.69 2gjwA1 LYS 197 HB3 -0.12 0.11 0.06 -0.04 1.79 1.80 2gjwA1 LYS 197 HG2 -0.10 0.20 -0.53 -0.04 1.46 0.99 2gjwA1 LYS 197 HG3 -0.14 -0.11 -0.06 -0.04 1.46 1.10 2gjwA1 LYS 197 HD2 -0.11 0.16 -0.05 -0.04 1.69 1.66 2gjwA1 LYS 197 HD3 -0.07 -0.02 0.02 -0.04 1.68 1.57 2gjwA1 LYS 197 HE2 -0.06 0.06 -0.00 -0.04 2.99 2.95 2gjwA1 LYS 197 HE3 -0.08 -0.13 0.02 -0.04 2.99 2.76 2gjwA1 LEU 198 H -0.07 0.23 -0.08 -0.55 8.37 7.91 2gjwA1 LEU 198 HA -0.04 0.28 0.79 -0.75 4.35 4.62 2gjwA1 LEU 198 HB2 -0.05 -0.01 -0.14 -0.04 1.64 1.40 2gjwA1 LEU 198 HB3 -0.04 -0.05 -0.14 -0.04 1.64 1.38 2gjwA1 LEU 198 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 2gjwA1 LEU 198 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 2gjwA1 LEU 198 HD23 -0.01 -0.00 -0.42 -0.04 0.89 0.41 2gjwA1 ASN 199 H -0.02 0.98 0.42 -0.55 8.53 9.36 2gjwA1 ASN 199 HA -0.02 0.16 0.86 -0.75 4.76 5.01 2gjwA1 ASN 199 HB2 -0.01 0.10 0.02 -0.04 2.88 2.95 2gjwA1 ASN 199 HB3 -0.01 -0.08 0.23 -0.04 2.79 2.88 2gjwA1 ASN 199 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 2gjwA1 ASN 199 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65 2gjwA1 LEU 200 H -0.01 0.28 -0.03 -0.55 8.37 8.06 2gjwA1 LEU 200 HA -0.01 0.14 0.87 -0.75 4.35 4.60 2gjwA1 LEU 200 HB2 -0.01 0.00 -0.03 -0.04 1.64 1.55 2gjwA1 LEU 200 HB3 -0.02 0.19 0.13 -0.04 1.64 1.90 2gjwA1 LEU 200 HG -0.01 -0.19 -0.12 -0.04 1.64 1.28 2gjwA1 LEU 200 HD13 -0.01 0.03 -0.20 -0.04 0.93 0.71 2gjwA1 LEU 200 HD23 -0.02 -0.02 -0.35 -0.04 0.89 0.46 2gjwA1 LEU 201 H -0.01 0.38 0.18 -0.55 8.37 8.37 2gjwA1 LEU 201 HA -0.01 0.19 0.66 -0.75 4.35 4.43 2gjwA1 LEU 201 HB2 -0.00 0.03 0.08 -0.04 1.64 1.70 2gjwA1 LEU 201 HB3 -0.01 0.01 0.03 -0.04 1.64 1.63 2gjwA1 LEU 201 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 2gjwA1 LEU 201 HD13 -0.00 0.03 0.03 -0.04 0.93 0.94 2gjwA1 LEU 201 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 2gjwA1 ASN 202 H -0.01 0.11 0.10 -0.55 8.53 8.19 2gjwA1 ASN 202 HA -0.01 0.15 0.64 -0.75 4.76 4.79 2gjwA1 ASN 202 HB2 -0.00 -0.01 0.37 -0.04 2.88 3.19 2gjwA1 ASN 202 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.77 2gjwA1 ASN 202 HD21 -0.01 0.07 0.09 -0.04 7.03 7.14 2gjwA1 ASN 202 HD22 -0.01 -0.03 0.01 -0.04 7.74 7.67 2gjwA1 ALA 203 H -0.01 0.15 -0.35 -0.55 8.40 7.64 2gjwA1 ALA 203 HA -0.02 0.16 0.43 -0.75 4.34 4.16 2gjwA1 ALA 203 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.25 2gjwA1 ASP 204 H -0.02 0.14 0.11 -0.55 8.40 8.09 2gjwA1 ASP 204 HA -0.02 0.28 0.82 -0.75 4.63 4.97 2gjwA1 ASP 204 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.78 2gjwA1 ASP 204 HB3 -0.01 0.19 -0.19 -0.04 2.70 2.64 2gjwA1 ARG 205 H -0.02 0.29 0.16 -0.55 8.46 8.33 2gjwA1 ARG 205 HA -0.03 0.06 0.39 -0.75 4.34 4.00 2gjwA1 ARG 205 HB2 -0.01 0.11 0.16 -0.04 1.90 2.13 2gjwA1 ARG 205 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.89 2gjwA1 ARG 205 HG2 0.00 0.05 -0.05 -0.04 1.67 1.62 2gjwA1 ARG 205 HG3 -0.02 -0.09 -0.10 -0.04 1.67 1.42 2gjwA1 ARG 205 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2gjwA1 ARG 205 HD3 0.02 0.08 0.02 -0.04 3.22 3.30 2gjwA1 GLU 206 H -0.02 0.17 -0.05 -0.55 8.60 8.16 2gjwA1 GLU 206 HA -0.02 0.07 0.32 -0.75 4.29 3.91 2gjwA1 GLU 206 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 2gjwA1 GLU 206 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.92 2gjwA1 GLU 206 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 2gjwA1 GLU 206 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 2gjwA1 GLU 207 H -0.04 0.29 -0.72 -0.55 8.60 7.58 2gjwA1 GLU 207 HA -0.05 0.12 0.62 -0.75 4.29 4.23 2gjwA1 GLU 207 HB2 -0.03 -0.11 0.08 -0.04 2.09 1.99 2gjwA1 GLU 207 HB3 -0.04 0.00 -0.01 -0.04 1.99 1.90 2gjwA1 GLU 207 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 2gjwA1 GLU 207 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.29 2gjwA1 LEU 208 H -0.07 0.51 0.15 -0.55 8.37 8.41 2gjwA1 LEU 208 HA -0.11 0.08 0.61 -0.75 4.35 4.17 2gjwA1 LEU 208 HB2 -0.08 0.09 0.18 -0.04 1.64 1.79 2gjwA1 LEU 208 HB3 -0.14 -0.02 -0.05 -0.04 1.64 1.39 2gjwA1 LEU 208 HG -0.06 0.01 -0.16 -0.04 1.64 1.39 2gjwA1 LEU 208 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2gjwA1 LEU 208 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.69 2gjwA1 VAL 209 H -0.12 0.42 -0.02 -0.55 8.24 7.98 2gjwA1 VAL 209 HA -0.46 0.00 0.22 -0.75 4.13 3.14 2gjwA1 VAL 209 HB -0.03 -0.01 0.01 -0.04 2.12 2.04 2gjwA1 VAL 209 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.90 2gjwA1 VAL 209 HG23 -0.03 0.05 -0.09 -0.04 0.95 0.84 2gjwA1 LYS 210 H -0.10 0.23 -0.33 -0.55 8.42 7.66 2gjwA1 LYS 210 HA -0.07 0.06 0.38 -0.75 4.32 3.94 2gjwA1 LYS 210 HB2 -0.06 0.17 0.22 -0.04 1.87 2.15 2gjwA1 LYS 210 HB3 -0.07 0.07 0.08 -0.04 1.79 1.84 2gjwA1 LYS 210 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 2gjwA1 LYS 210 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 2gjwA1 LYS 210 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 2gjwA1 LYS 210 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.49 2gjwA1 LYS 210 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2gjwA1 LYS 210 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2gjwA1 ARG 211 H -0.13 0.38 -0.22 -0.55 8.46 7.93 2gjwA1 ARG 211 HA -0.10 0.07 0.39 -0.75 4.34 3.94 2gjwA1 ARG 211 HB2 -0.09 0.05 0.14 -0.04 1.90 1.96 2gjwA1 ARG 211 HB3 -0.14 0.02 0.10 -0.04 1.80 1.74 2gjwA1 ARG 211 HG2 -0.11 -0.05 -0.02 -0.04 1.67 1.45 2gjwA1 ARG 211 HG3 -0.08 -0.04 0.09 -0.04 1.67 1.60 2gjwA1 ARG 211 HD2 -0.08 0.45 0.15 -0.04 3.22 3.71 2gjwA1 ARG 211 HD3 -0.05 -0.11 0.06 -0.04 3.22 3.07 2gjwA1 ALA 212 H -0.31 0.66 -0.03 -0.55 8.40 8.18 2gjwA1 ALA 212 HA -0.32 -0.02 0.47 -0.75 4.34 3.72 2gjwA1 ALA 212 HB3 -1.14 -0.02 0.03 -0.04 1.41 0.23 2gjwA1 ARG 213 H -0.26 0.85 -0.15 -0.55 8.46 8.35 2gjwA1 ARG 213 HA 0.01 -0.00 0.50 -0.75 4.34 4.10 2gjwA1 ARG 213 HB2 -0.06 0.20 0.13 -0.04 1.90 2.12 2gjwA1 ARG 213 HB3 0.00 -0.01 0.08 -0.04 1.80 1.82 2gjwA1 ARG 213 HG2 0.13 -0.11 0.06 -0.04 1.67 1.70 2gjwA1 ARG 213 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 2gjwA1 ARG 213 HD2 -0.00 0.05 -0.10 -0.04 3.22 3.13 2gjwA1 ARG 213 HD3 0.04 0.01 -0.00 -0.04 3.22 3.23 2gjwA1 GLU 214 H -0.10 0.28 -0.65 -0.55 8.60 7.58 2gjwA1 GLU 214 HA -0.03 0.09 0.54 -0.75 4.29 4.13 2gjwA1 GLU 214 HB2 -0.07 0.15 0.25 -0.04 2.09 2.38 2gjwA1 GLU 214 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.86 2gjwA1 GLU 214 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 2gjwA1 GLU 214 HG3 -0.05 0.24 0.02 -0.04 2.34 2.52 2gjwA1 VAL 215 H -0.07 0.31 0.08 -0.55 8.24 8.00 2gjwA1 VAL 215 HA -0.03 0.10 0.56 -0.75 4.13 4.01 2gjwA1 VAL 215 HB -0.04 -0.04 0.10 -0.04 2.12 2.11 2gjwA1 VAL 215 HG13 -0.05 -0.00 0.04 -0.04 0.97 0.92 2gjwA1 VAL 215 HG23 -0.08 0.02 0.07 -0.04 0.95 0.91 2gjwA1 GLU 216 H -0.01 0.32 -0.43 -0.55 8.60 7.93 2gjwA1 GLU 216 HA 0.03 0.15 1.03 -0.75 4.29 4.74 2gjwA1 GLU 216 HB2 0.06 0.02 -0.11 -0.04 2.09 2.01 2gjwA1 GLU 216 HB3 0.15 0.04 0.09 -0.04 1.99 2.22 2gjwA1 GLU 216 HG2 0.10 -0.31 -0.36 -0.04 2.34 1.73 2gjwA1 GLU 216 HG3 0.05 0.07 -0.02 -0.04 2.34 2.40 2gjwA1 ARG 217 H 0.03 0.20 0.11 -0.55 8.46 8.24 2gjwA1 ARG 217 HA 0.03 0.16 0.42 -0.75 4.34 4.20 2gjwA1 ARG 217 HB2 0.02 0.01 0.03 -0.04 1.90 1.93 2gjwA1 ARG 217 HB3 0.02 0.08 0.13 -0.04 1.80 1.99 2gjwA1 ARG 217 HG2 0.03 -0.21 0.07 -0.04 1.67 1.52 2gjwA1 ARG 217 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2gjwA1 ARG 217 HD2 0.02 0.06 0.07 -0.04 3.22 3.32 2gjwA1 ARG 217 HD3 0.02 0.06 0.17 -0.04 3.22 3.43 2gjwA1 ASN 218 H 0.06 0.09 -0.25 -0.55 8.53 7.88 2gjwA1 ASN 218 HA 0.06 0.25 0.95 -0.75 4.76 5.26 2gjwA1 ASN 218 HB2 0.03 0.09 -0.11 -0.04 2.88 2.85 2gjwA1 ASN 218 HB3 0.03 0.02 0.10 -0.04 2.79 2.90 2gjwA1 ASN 218 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2gjwA1 ASN 218 HD22 0.02 0.07 0.01 -0.04 7.74 7.80 2gjwA1 PHE 219 H 0.20 0.54 -0.22 -0.55 8.34 8.31 2gjwA1 PHE 219 HA 0.03 0.04 0.35 -0.75 4.62 4.29 2gjwA1 PHE 219 HB2 -0.01 0.15 -0.05 -0.04 3.15 3.21 2gjwA1 PHE 219 HB3 -0.00 0.09 -0.04 -0.04 3.06 3.07 2gjwA1 PHE 219 HD2 -0.01 0.03 -0.14 -0.04 7.28 7.12 2gjwA1 PHE 219 HE2 -0.11 -0.03 -0.10 -0.04 7.38 7.10 2gjwA1 PHE 219 HZ -0.36 0.03 -0.09 -0.04 7.32 6.86 2gjwA1 ASP 220 H 0.11 0.17 -0.27 -0.55 8.40 7.86 2gjwA1 ASP 220 HA -0.14 0.08 0.31 -0.75 4.63 4.13 2gjwA1 ASP 220 HB2 0.06 -0.00 0.08 -0.04 2.71 2.80 2gjwA1 ASP 220 HB3 0.05 0.06 -0.06 -0.04 2.70 2.71 2gjwA1 ARG 221 H 0.00 0.15 -0.10 -0.55 8.46 7.97 2gjwA1 ARG 221 HA 0.00 0.08 0.41 -0.75 4.34 4.08 2gjwA1 ARG 221 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2gjwA1 ARG 221 HB3 0.01 0.07 0.09 -0.04 1.80 1.94 2gjwA1 ARG 221 HG2 0.02 0.00 -0.06 -0.04 1.67 1.59 2gjwA1 ARG 221 HG3 0.02 0.01 -0.20 -0.04 1.67 1.46 2gjwA1 ARG 221 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 2gjwA1 ARG 221 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 2gjwA1 ARG 222 H -0.06 0.33 -0.41 -0.55 8.46 7.77 2gjwA1 ARG 222 HA 0.08 0.02 0.20 -0.75 4.34 3.89 2gjwA1 ARG 222 HB2 -0.01 0.03 0.05 -0.04 1.90 1.92 2gjwA1 ARG 222 HB3 -0.12 0.12 0.12 -0.04 1.80 1.88 2gjwA1 ARG 222 HG2 0.13 -0.01 -0.18 -0.04 1.67 1.57 2gjwA1 ARG 222 HG3 0.07 -0.02 -0.00 -0.04 1.67 1.67 2gjwA1 ARG 222 HD2 -0.10 -0.02 -0.02 -0.04 3.22 3.04 2gjwA1 ARG 222 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 2gjwA1 TYR 223 H -0.30 0.61 -0.05 -0.55 8.29 8.01 2gjwA1 TYR 223 HA -0.08 -0.02 0.48 -0.75 4.56 4.19 2gjwA1 TYR 223 HB2 -0.98 0.00 0.10 -0.04 3.06 2.15 2gjwA1 TYR 223 HB3 -0.29 0.12 0.13 -0.04 2.98 2.90 2gjwA1 TYR 223 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 2gjwA1 TYR 223 HE2 0.21 0.05 -0.05 -0.04 6.85 7.02 2gjwA1 GLU 224 H -0.01 0.58 -0.14 -0.55 8.60 8.48 2gjwA1 GLU 224 HA -0.15 -0.02 0.40 -0.75 4.29 3.77 2gjwA1 GLU 224 HB2 -0.01 0.15 0.20 -0.04 2.09 2.39 2gjwA1 GLU 224 HB3 -0.03 -0.01 -0.02 -0.04 1.99 1.88 2gjwA1 GLU 224 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.32 2gjwA1 GLU 224 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2gjwA1 VAL 225 H 0.03 0.37 -0.47 -0.55 8.24 7.63 2gjwA1 VAL 225 HA -0.01 0.10 0.62 -0.75 4.13 4.09 2gjwA1 VAL 225 HB 0.29 0.09 0.03 -0.04 2.12 2.50 2gjwA1 VAL 225 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.94 2gjwA1 VAL 225 HG23 0.06 0.05 -0.07 -0.04 0.95 0.94 2gjwA1 TYR 226 H 0.11 0.46 0.03 -0.55 8.29 8.35 2gjwA1 TYR 226 HA -0.52 0.05 0.47 -0.75 4.56 3.81 2gjwA1 TYR 226 HB2 0.06 -0.02 0.07 -0.04 3.06 3.13 2gjwA1 TYR 226 HB3 -0.11 0.02 0.18 -0.04 2.98 3.03 2gjwA1 TYR 226 HD2 -0.18 0.01 -0.11 -0.04 7.15 6.83 2gjwA1 TYR 226 HE2 -0.07 0.16 -0.01 -0.04 6.85 6.88 2gjwA1 ARG 227 H -0.30 0.69 0.01 -0.55 8.46 8.30 2gjwA1 ARG 227 HA -0.30 0.00 0.32 -0.75 4.34 3.60 2gjwA1 ARG 227 HB2 -0.29 0.07 0.14 -0.04 1.90 1.78 2gjwA1 ARG 227 HB3 -0.14 0.02 -0.01 -0.04 1.80 1.63 2gjwA1 ARG 227 HG2 -0.14 -0.01 0.03 -0.04 1.67 1.50 2gjwA1 ARG 227 HG3 -1.10 -0.01 -0.02 -0.04 1.67 0.50 2gjwA1 ARG 227 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2gjwA1 ARG 227 HD3 -0.09 0.01 -0.01 -0.04 3.22 3.09 2gjwA1 ASN 228 H -0.14 0.45 -0.16 -0.55 8.53 8.14 2gjwA1 ASN 228 HA -0.05 -0.01 0.28 -0.75 4.76 4.22 2gjwA1 ASN 228 HB2 -0.05 0.12 0.21 -0.04 2.88 3.12 2gjwA1 ASN 228 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 2gjwA1 ASN 228 HD21 0.00 0.03 0.06 -0.04 7.03 7.08 2gjwA1 ASN 228 HD22 -0.03 -0.05 0.06 -0.04 7.74 7.68 2gjwA1 LEU 229 H -0.17 0.51 -0.27 -0.55 8.37 7.89 2gjwA1 LEU 229 HA -0.05 0.03 0.28 -0.75 4.35 3.85 2gjwA1 LEU 229 HB2 -0.43 0.11 0.04 -0.04 1.64 1.32 2gjwA1 LEU 229 HB3 -0.29 -0.08 -0.09 -0.04 1.64 1.14 2gjwA1 LEU 229 HG -0.12 0.07 -0.00 -0.04 1.64 1.54 2gjwA1 LEU 229 HD13 -0.46 -0.04 -0.17 -0.04 0.93 0.21 2gjwA1 LEU 229 HD23 -0.57 -0.01 -0.11 -0.04 0.89 0.15 2gjwA1 LYS 230 H -0.36 0.63 -0.22 -0.55 8.42 7.92 2gjwA1 LYS 230 HA -0.22 0.17 0.70 -0.75 4.32 4.21 2gjwA1 LYS 230 HB2 -0.53 0.11 0.22 -0.04 1.87 1.63 2gjwA1 LYS 230 HB3 -0.31 -0.08 0.02 -0.04 1.79 1.37 2gjwA1 LYS 230 HG2 -1.05 0.01 -0.03 -0.04 1.46 0.34 2gjwA1 LYS 230 HG3 -1.49 -0.16 -0.06 -0.04 1.46 -0.29 2gjwA1 LYS 230 HD2 -0.14 -0.09 0.01 -0.04 1.69 1.43 2gjwA1 LYS 230 HD3 -0.20 0.19 0.14 -0.04 1.68 1.76 2gjwA1 LYS 230 HE2 -0.45 -0.04 0.03 -0.04 2.99 2.49 2gjwA1 LYS 230 HE3 -0.18 -0.13 0.02 -0.04 2.99 2.65 2gjwA1 GLU 231 H -0.11 0.70 0.09 -0.55 8.60 8.74 2gjwA1 GLU 231 HA -0.01 -0.03 0.41 -0.75 4.29 3.91 2gjwA1 GLU 231 HB2 -0.03 0.21 0.11 -0.04 2.09 2.34 2gjwA1 GLU 231 HB3 -0.01 -0.07 0.09 -0.04 1.99 1.96 2gjwA1 GLU 231 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 2gjwA1 GLU 231 HG3 -0.04 0.14 -0.07 -0.04 2.34 2.32 2gjwA1 ARG 232 H -0.03 0.21 -0.76 -0.55 8.46 7.33 2gjwA1 ARG 232 HA -0.05 0.15 0.80 -0.75 4.34 4.49 2gjwA1 ARG 232 HB2 0.11 -0.01 0.04 -0.04 1.90 2.00 2gjwA1 ARG 232 HB3 -0.02 0.06 0.30 -0.04 1.80 2.10 2gjwA1 ARG 232 HG2 0.01 -0.03 0.01 -0.04 1.67 1.61 2gjwA1 ARG 232 HG3 0.01 0.01 -0.12 -0.04 1.67 1.52 2gjwA1 ARG 232 HD2 0.03 -0.08 -0.21 -0.04 3.22 2.92 2gjwA1 ARG 232 HD3 0.02 0.19 0.05 -0.04 3.22 3.44 2gjwA1 GLY 233 H -0.06 0.53 -0.28 -0.55 8.43 8.08 2gjwA1 GLY 233 HA2 -0.07 0.18 0.24 -0.51 4.01 3.84 2gjwA1 GLY 233 HA3 -0.18 0.12 0.13 -0.51 4.01 3.57 2gjwA1 PHE 234 H 0.02 0.41 0.08 -0.55 8.34 8.30 2gjwA1 PHE 234 HA -0.02 0.17 0.84 -0.75 4.62 4.86 2gjwA1 PHE 234 HB2 -0.18 0.38 0.02 -0.04 3.15 3.33 2gjwA1 PHE 234 HB3 -0.11 -0.06 -0.16 -0.04 3.06 2.69 2gjwA1 PHE 234 HD2 -0.07 0.18 -0.15 -0.04 7.28 7.20 2gjwA1 PHE 234 HE2 -0.02 -0.03 -0.36 -0.04 7.38 6.93 2gjwA1 PHE 234 HZ 0.03 -0.15 -0.22 -0.04 7.32 6.94 2gjwA1 VAL 235 H 0.18 0.29 0.15 -0.55 8.24 8.32 2gjwA1 VAL 235 HA -0.04 0.13 0.68 -0.75 4.13 4.15 2gjwA1 VAL 235 HB 0.19 -0.16 0.04 -0.04 2.12 2.15 2gjwA1 VAL 235 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.79 2gjwA1 VAL 235 HG23 0.04 0.05 -0.11 -0.04 0.95 0.88 2gjwA1 VAL 236 H -0.07 0.21 -0.02 -0.55 8.24 7.81 2gjwA1 VAL 236 HA 0.05 0.22 0.87 -0.75 4.13 4.51 2gjwA1 VAL 236 HB -0.37 -0.07 0.05 -0.04 2.12 1.69 2gjwA1 VAL 236 HG13 -0.38 -0.01 -0.20 -0.04 0.97 0.33 2gjwA1 VAL 236 HG23 -0.31 0.06 -0.50 -0.04 0.95 0.16 2gjwA1 LYS 237 H 0.24 0.64 0.31 -0.55 8.42 9.06 2gjwA1 LYS 237 HA 0.17 0.11 0.93 -0.75 4.32 4.79 2gjwA1 LYS 237 HB2 0.34 0.06 0.06 -0.04 1.87 2.29 2gjwA1 LYS 237 HB3 0.17 -0.09 0.18 -0.04 1.79 2.01 2gjwA1 LYS 237 HG2 0.28 -0.03 -0.17 -0.04 1.46 1.50 2gjwA1 LYS 237 HG3 0.10 0.04 -0.02 -0.04 1.46 1.54 2gjwA1 LYS 237 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 2gjwA1 LYS 237 HD3 -0.52 0.22 -0.06 -0.04 1.68 1.29 2gjwA1 LYS 237 HE2 -0.33 0.00 0.06 -0.04 2.99 2.68 2gjwA1 LYS 237 HE3 -0.05 -0.21 0.13 -0.04 2.99 2.82 2gjwA1 THR 238 H 0.17 0.09 0.19 -0.55 8.28 8.18 2gjwA1 THR 238 HA 0.17 0.22 0.59 -0.75 4.39 4.61 2gjwA1 THR 238 HB 0.12 -0.00 0.19 -0.04 4.32 4.59 2gjwA1 THR 238 HG23 0.13 0.00 0.02 -0.04 1.22 1.33 2gjwA1 GLY 239 H 0.08 0.44 -0.32 -0.55 8.43 8.08 2gjwA1 GLY 239 HA2 0.22 0.18 0.43 -0.51 4.01 4.33 2gjwA1 GLY 239 HA3 0.11 -0.03 -0.29 -0.51 4.01 3.29 2gjwA1 PHE 240 H 0.20 0.02 -0.25 -0.55 8.34 7.76 2gjwA1 PHE 240 HA -0.02 0.12 0.21 -0.75 4.62 4.17 2gjwA1 PHE 240 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.17 2gjwA1 PHE 240 HB3 -0.02 -0.02 0.06 -0.04 3.06 3.03 2gjwA1 PHE 240 HD2 -0.04 -0.01 -0.13 -0.04 7.28 7.06 2gjwA1 PHE 240 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.27 2gjwA1 PHE 240 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2gjwA1 LYS 241 H -0.01 0.13 -0.21 -0.55 8.42 7.78 2gjwA1 LYS 241 HA -0.28 0.06 0.24 -0.75 4.32 3.59 2gjwA1 LYS 241 HB2 -0.59 0.03 -0.02 -0.04 1.87 1.24 2gjwA1 LYS 241 HB3 -0.48 0.06 0.08 -0.04 1.79 1.41 2gjwA1 LYS 241 HG2 0.13 0.01 -0.00 -0.04 1.46 1.56 2gjwA1 LYS 241 HG3 0.12 -0.09 0.00 -0.04 1.46 1.45 2gjwA1 LYS 241 HD2 -0.09 0.05 -0.01 -0.04 1.69 1.59 2gjwA1 LYS 241 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2gjwA1 LYS 241 HE2 0.05 0.03 -0.01 -0.04 2.99 3.02 2gjwA1 LYS 241 HE3 0.05 -0.02 -0.01 -0.04 2.99 2.97 2gjwA1 PHE 242 H -0.15 0.31 -0.86 -0.55 8.34 7.08 2gjwA1 PHE 242 HA -0.07 0.23 0.87 -0.75 4.62 4.90 2gjwA1 PHE 242 HB2 -0.03 -0.02 -0.05 -0.04 3.15 3.01 2gjwA1 PHE 242 HB3 -0.04 0.02 0.03 -0.04 3.06 3.03 2gjwA1 PHE 242 HD2 0.00 0.01 -0.10 -0.04 7.28 7.16 2gjwA1 PHE 242 HE2 0.04 0.00 -0.07 -0.04 7.38 7.30 2gjwA1 PHE 242 HZ 0.05 0.00 -0.06 -0.04 7.32 7.28 2gjwA1 GLY 243 H -0.20 0.48 0.09 -0.55 8.43 8.26 2gjwA1 GLY 243 HA2 -0.17 -0.02 0.28 -0.51 4.01 3.59 2gjwA1 GLY 243 HA3 -0.06 0.09 0.42 -0.51 4.01 3.95 2gjwA1 SER 244 H 0.02 0.30 -0.32 -0.55 8.46 7.92 2gjwA1 SER 244 HA -0.03 0.16 0.89 -0.75 4.49 4.76 2gjwA1 SER 244 HB2 -0.03 -0.00 -0.10 -0.04 3.95 3.77 2gjwA1 SER 244 HB3 -0.03 0.07 -0.18 -0.04 3.93 3.75 2gjwA1 GLU 245 H -0.08 0.14 0.21 -0.55 8.60 8.32 2gjwA1 GLU 245 HA -0.20 0.02 0.58 -0.75 4.29 3.94 2gjwA1 GLU 245 HB2 -0.23 0.20 0.27 -0.04 2.09 2.29 2gjwA1 GLU 245 HB3 -0.99 0.01 -0.06 -0.04 1.99 0.91 2gjwA1 GLU 245 HG2 -0.11 -0.02 0.13 -0.04 2.34 2.30 2gjwA1 GLU 245 HG3 -0.16 -0.05 0.06 -0.04 2.34 2.15 2gjwA1 PHE 246 H 0.03 0.40 0.06 -0.55 8.34 8.28 2gjwA1 PHE 246 HA 0.08 0.29 0.89 -0.75 4.62 5.13 2gjwA1 PHE 246 HB2 -0.01 -0.05 -0.06 -0.04 3.15 3.00 2gjwA1 PHE 246 HB3 0.01 0.10 -0.17 -0.04 3.06 2.96 2gjwA1 PHE 246 HD2 0.08 0.09 -0.18 -0.04 7.28 7.23 2gjwA1 PHE 246 HE2 0.12 -0.07 -0.16 -0.04 7.38 7.23 2gjwA1 PHE 246 HZ 0.11 0.02 -0.10 -0.04 7.32 7.30 2gjwA1 ARG 247 H 0.26 0.65 -0.04 -0.55 8.46 8.77 2gjwA1 ARG 247 HA 0.04 0.25 0.73 -0.75 4.34 4.61 2gjwA1 ARG 247 HB2 -0.00 0.07 0.03 -0.04 1.90 1.96 2gjwA1 ARG 247 HB3 0.21 -0.06 -0.03 -0.04 1.80 1.88 2gjwA1 ARG 247 HG2 0.25 0.06 -0.19 -0.04 1.67 1.74 2gjwA1 ARG 247 HG3 0.17 -0.06 -0.16 -0.04 1.67 1.58 2gjwA1 ARG 247 HD2 0.28 0.03 -0.06 -0.04 3.22 3.43 2gjwA1 ARG 247 HD3 0.35 0.02 -0.02 -0.04 3.22 3.52 2gjwA1 VAL 248 H -0.09 0.54 0.20 -0.55 8.24 8.34 2gjwA1 VAL 248 HA 0.08 0.31 1.25 -0.75 4.13 5.01 2gjwA1 VAL 248 HB -0.14 0.16 0.04 -0.04 2.12 2.14 2gjwA1 VAL 248 HG13 -0.23 -0.03 -0.31 -0.04 0.97 0.35 2gjwA1 VAL 248 HG23 -0.47 -0.02 -0.13 -0.04 0.95 0.29 2gjwA1 TYR 249 H 0.40 0.64 0.30 -0.55 8.29 9.08 2gjwA1 TYR 249 HA 0.09 0.06 0.90 -0.75 4.56 4.85 2gjwA1 TYR 249 HB2 0.10 0.05 0.01 -0.04 3.06 3.18 2gjwA1 TYR 249 HB3 0.05 -0.13 0.02 -0.04 2.98 2.87 2gjwA1 TYR 249 HD2 0.09 0.05 -0.26 -0.04 7.15 6.99 2gjwA1 TYR 249 HE2 0.17 0.17 -0.11 -0.04 6.85 7.04 2gjwA1 ARG 250 H 0.16 0.15 0.19 -0.55 8.46 8.41 2gjwA1 ARG 250 HA 0.05 0.21 0.65 -0.75 4.34 4.50 2gjwA1 ARG 250 HB2 0.09 -0.01 0.15 -0.04 1.90 2.09 2gjwA1 ARG 250 HB3 0.02 -0.00 0.11 -0.04 1.80 1.88 2gjwA1 ARG 250 HG2 -0.08 -0.04 0.10 -0.04 1.67 1.60 2gjwA1 ARG 250 HG3 -0.26 0.02 0.29 -0.04 1.67 1.68 2gjwA1 ARG 250 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.22 2gjwA1 ARG 250 HD3 0.01 0.27 0.11 -0.04 3.22 3.57 2gjwA1 LYS 251 H 0.09 -0.12 -0.01 -0.55 8.42 7.82 2gjwA1 LYS 251 HA -0.00 0.28 0.97 -0.75 4.32 4.81 2gjwA1 LYS 251 HB2 -0.01 -0.06 -0.25 -0.04 1.87 1.51 2gjwA1 LYS 251 HB3 -0.01 -0.05 -0.07 -0.04 1.79 1.62 2gjwA1 LYS 251 HG2 -0.02 0.08 -0.20 -0.04 1.46 1.29 2gjwA1 LYS 251 HG3 -0.02 0.04 -0.15 -0.04 1.46 1.28 2gjwA1 LYS 251 HD2 -0.02 -0.03 -0.06 -0.04 1.69 1.53 2gjwA1 LYS 251 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 2gjwA1 LYS 251 HE2 -0.02 0.14 -0.03 -0.04 2.99 3.04 2gjwA1 LYS 251 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2gjwA1 VAL 252 H 0.02 -0.09 0.07 -0.55 8.24 7.68 2gjwA1 VAL 252 HA -0.11 -0.07 0.36 -0.75 4.13 3.56 2gjwA1 VAL 252 HB -0.29 -0.07 -0.03 -0.04 2.12 1.68 2gjwA1 VAL 252 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.65 2gjwA1 VAL 252 HG23 -0.35 0.04 -0.37 -0.04 0.95 0.22 2gjwA1 GLU 253 H -0.10 0.01 0.05 -0.55 8.60 8.02 2gjwA1 GLU 253 HA -0.08 0.33 0.93 -0.75 4.29 4.72 2gjwA1 GLU 253 HB2 -0.07 -0.08 0.14 -0.04 2.09 2.05 2gjwA1 GLU 253 HB3 -0.07 -0.01 0.00 -0.04 1.99 1.87 2gjwA1 GLU 253 HG2 -0.05 0.01 0.02 -0.04 2.34 2.28 2gjwA1 GLU 253 HG3 -0.04 0.13 -0.12 -0.04 2.34 2.27 2gjwA1 SER 254 H -0.11 0.10 0.11 -0.55 8.46 8.01 2gjwA1 SER 254 HA -0.14 0.28 0.97 -0.75 4.49 4.85 2gjwA1 SER 254 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.83 2gjwA1 SER 254 HB3 -0.08 0.07 0.03 -0.04 3.93 3.91 2gjwA1 VAL 255 H -0.18 0.35 0.15 -0.55 8.24 8.01 2gjwA1 VAL 255 HA -0.41 0.10 0.47 -0.75 4.13 3.54 2gjwA1 VAL 255 HB -0.18 0.03 0.11 -0.04 2.12 2.05 2gjwA1 VAL 255 HG13 -0.33 -0.02 -0.05 -0.04 0.97 0.53 2gjwA1 VAL 255 HG23 -0.40 0.09 -0.12 -0.04 0.95 0.48 2gjwA1 ASP 256 H -0.11 0.01 -0.19 -0.55 8.40 7.57 2gjwA1 ASP 256 HA -0.04 0.12 0.48 -0.75 4.63 4.43 2gjwA1 ASP 256 HB2 -0.05 -0.04 0.04 -0.04 2.71 2.61 2gjwA1 ASP 256 HB3 -0.03 0.03 0.00 -0.04 2.70 2.66 2gjwA1 ASP 257 H -0.11 0.05 -0.44 -0.55 8.40 7.35 2gjwA1 ASP 257 HA -0.08 0.20 0.63 -0.75 4.63 4.63 2gjwA1 ASP 257 HB2 -0.06 -0.07 -0.08 -0.04 2.71 2.47 2gjwA1 ASP 257 HB3 -0.07 -0.05 0.17 -0.04 2.70 2.71 2gjwA1 LEU 258 H -0.14 0.18 -0.24 -0.55 8.37 7.62 2gjwA1 LEU 258 HA -0.25 0.11 0.49 -0.75 4.35 3.94 2gjwA1 LEU 258 HB2 -0.33 0.07 0.09 -0.04 1.64 1.43 2gjwA1 LEU 258 HB3 -0.16 -0.05 0.06 -0.04 1.64 1.45 2gjwA1 LEU 258 HG -0.19 0.32 -0.09 -0.04 1.64 1.64 2gjwA1 LEU 258 HD13 -1.00 -0.03 -0.03 -0.04 0.93 -0.17 2gjwA1 LEU 258 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.56 2gjwA1 PRO 259 HA -0.16 0.10 0.56 -0.51 4.44 4.43 2gjwA1 PRO 259 HB2 0.09 0.10 0.02 -0.04 2.28 2.45 2gjwA1 PRO 259 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 2gjwA1 PRO 259 HG2 0.02 -0.22 0.14 -0.04 2.03 1.93 2gjwA1 PRO 259 HG3 -0.05 0.05 0.15 -0.04 2.03 2.14 2gjwA1 PRO 259 HD2 -0.17 0.06 0.17 -0.04 3.68 3.69 2gjwA1 PRO 259 HD3 -0.16 0.18 0.30 -0.04 3.65 3.92 2gjwA1 HIS 260 H -0.16 0.09 0.14 -0.55 8.41 7.94 2gjwA1 HIS 260 HA 0.08 0.09 0.75 -0.75 4.63 4.80 2gjwA1 HIS 260 HB2 -0.03 -0.03 0.10 -0.04 3.26 3.26 2gjwA1 HIS 260 HB3 -0.05 0.16 0.07 -0.04 3.20 3.34 2gjwA1 HIS 260 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.95 2gjwA1 HIS 260 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 2gjwA1 SER 261 H -0.16 0.09 0.06 -0.55 8.46 7.90 2gjwA1 SER 261 HA -0.48 -0.06 0.55 -0.75 4.49 3.75 2gjwA1 SER 261 HB2 -0.43 0.11 -0.04 -0.04 3.95 3.56 2gjwA1 SER 261 HB3 -1.49 -0.07 -0.21 -0.04 3.93 2.12 2gjwA1 GLU 262 H -0.20 0.17 0.35 -0.55 8.60 8.37 2gjwA1 GLU 262 HA -0.23 0.34 1.05 -0.75 4.29 4.70 2gjwA1 GLU 262 HB2 -0.73 -0.03 0.01 -0.04 2.09 1.29 2gjwA1 GLU 262 HB3 -0.25 0.05 0.11 -0.04 1.99 1.86 2gjwA1 GLU 262 HG2 -0.18 0.00 0.19 -0.04 2.34 2.31 2gjwA1 GLU 262 HG3 -0.36 -0.01 0.03 -0.04 2.34 1.97 2gjwA1 TYR 263 H -0.18 0.15 0.19 -0.55 8.29 7.90 2gjwA1 TYR 263 HA -0.10 0.31 1.27 -0.75 4.56 5.28 2gjwA1 TYR 263 HB2 -0.23 -0.11 -0.08 -0.04 3.06 2.60 2gjwA1 TYR 263 HB3 -0.15 0.18 0.05 -0.04 2.98 3.02 2gjwA1 TYR 263 HD2 -0.15 0.07 -0.08 -0.04 7.15 6.95 2gjwA1 TYR 263 HE2 0.15 0.02 -0.09 -0.04 6.85 6.89 2gjwA1 LEU 264 H -0.01 0.38 0.14 -0.55 8.37 8.34 2gjwA1 LEU 264 HA -0.01 0.23 0.84 -0.75 4.35 4.65 2gjwA1 LEU 264 HB2 -0.08 -0.07 0.01 -0.04 1.64 1.46 2gjwA1 LEU 264 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.54 2gjwA1 LEU 264 HG -0.14 -0.03 -0.23 -0.04 1.64 1.20 2gjwA1 LEU 264 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.68 2gjwA1 LEU 264 HD23 -0.07 0.01 0.01 -0.04 0.89 0.79 2gjwA1 VAL 265 H 0.05 0.57 0.15 -0.55 8.24 8.46 2gjwA1 VAL 265 HA -0.12 0.47 0.84 -0.75 4.13 4.57 2gjwA1 VAL 265 HB -0.04 0.10 0.07 -0.04 2.12 2.20 2gjwA1 VAL 265 HG13 -0.08 -0.01 -0.31 -0.04 0.97 0.53 2gjwA1 VAL 265 HG23 0.24 -0.01 -0.21 -0.04 0.95 0.93 2gjwA1 ASP 266 H -0.18 0.53 0.33 -0.55 8.40 8.53 2gjwA1 ASP 266 HA -0.03 -0.04 0.83 -0.75 4.63 4.65 2gjwA1 ASP 266 HB2 -0.28 0.06 -0.02 -0.04 2.71 2.43 2gjwA1 ASP 266 HB3 0.07 0.01 -0.08 -0.04 2.70 2.66 2gjwA1 ILE 267 H 0.05 0.18 0.14 -0.55 8.25 8.08 2gjwA1 ILE 267 HA 0.12 0.14 0.99 -0.75 4.18 4.67 2gjwA1 ILE 267 HB 0.04 0.00 0.12 -0.04 1.89 2.01 2gjwA1 ILE 267 HG12 0.15 0.09 -0.23 -0.04 1.49 1.47 2gjwA1 ILE 267 HG13 0.04 -0.09 -0.13 -0.04 1.21 0.99 2gjwA1 ILE 267 HG23 0.06 -0.00 -0.18 -0.04 0.93 0.76 2gjwA1 ILE 267 HD13 0.08 0.02 -0.11 -0.04 0.88 0.84 2gjwA1 ALA 268 H 0.15 0.59 0.32 -0.55 8.40 8.91 2gjwA1 ALA 268 HA 0.06 0.15 0.73 -0.75 4.34 4.53 2gjwA1 ALA 268 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 2gjwA1 ASP 269 H 0.12 0.43 0.35 -0.55 8.40 8.74 2gjwA1 ASP 269 HA 0.13 -0.10 0.47 -0.75 4.63 4.38 2gjwA1 ASP 269 HB2 0.04 0.10 -0.15 -0.04 2.71 2.66 2gjwA1 ASP 269 HB3 0.04 -0.02 0.22 -0.04 2.70 2.89 2gjwA1 SER 270 H 0.03 0.10 0.26 -0.55 8.46 8.30 2gjwA1 SER 270 HA 0.01 0.12 0.86 -0.75 4.49 4.73 2gjwA1 SER 270 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 2gjwA1 SER 270 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2gjwA1 ARG 271 H -0.00 0.40 0.10 -0.55 8.46 8.40 2gjwA1 ARG 271 HA -0.02 -0.04 0.34 -0.75 4.34 3.87 2gjwA1 ARG 271 HB2 -0.02 0.05 0.08 -0.04 1.90 1.97 2gjwA1 ARG 271 HB3 -0.03 0.06 -0.01 -0.04 1.80 1.78 2gjwA1 ARG 271 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.66 2gjwA1 ARG 271 HG3 0.01 -0.02 0.11 -0.04 1.67 1.73 2gjwA1 ARG 271 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 2gjwA1 ARG 271 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2gjwA1 GLU 272 H -0.03 0.08 0.19 -0.55 8.60 8.29 2gjwA1 GLU 272 HA -0.07 0.22 0.69 -0.75 4.29 4.38 2gjwA1 GLU 272 HB2 -0.04 -0.04 0.20 -0.04 2.09 2.17 2gjwA1 GLU 272 HB3 -0.05 -0.02 0.01 -0.04 1.99 1.89 2gjwA1 GLU 272 HG2 -0.03 -0.00 0.07 -0.04 2.34 2.34 2gjwA1 GLU 272 HG3 -0.03 -0.00 0.03 -0.04 2.34 2.30 2gjwA1 ILE 273 H -0.12 0.81 0.30 -0.55 8.25 8.69 2gjwA1 ILE 273 HA -0.12 0.15 0.99 -0.75 4.18 4.45 2gjwA1 ILE 273 HB -0.30 -0.08 0.00 -0.04 1.89 1.48 2gjwA1 ILE 273 HG12 -0.17 0.30 -0.08 -0.04 1.49 1.50 2gjwA1 ILE 273 HG13 -0.31 -0.08 -0.12 -0.04 1.21 0.65 2gjwA1 ILE 273 HG23 -0.31 0.01 -0.14 -0.04 0.93 0.45 2gjwA1 ILE 273 HD13 -0.10 0.01 -0.27 -0.04 0.88 0.48 2gjwA1 ARG 274 H -0.10 0.19 0.16 -0.55 8.46 8.16 2gjwA1 ARG 274 HA -0.09 0.27 0.51 -0.75 4.34 4.27 2gjwA1 ARG 274 HB2 -0.07 -0.04 0.25 -0.04 1.90 1.99 2gjwA1 ARG 274 HB3 -0.07 -0.12 0.10 -0.04 1.80 1.67 2gjwA1 ARG 274 HG2 -0.05 0.11 0.05 -0.04 1.67 1.74 2gjwA1 ARG 274 HG3 -0.06 0.03 0.02 -0.04 1.67 1.62 2gjwA1 ARG 274 HD2 -0.03 0.05 0.04 -0.04 3.22 3.23 2gjwA1 ARG 274 HD3 -0.04 0.02 0.08 -0.04 3.22 3.23 2gjwA1 LEU 275 H -0.12 0.66 0.28 -0.55 8.37 8.65 2gjwA1 LEU 275 HA -0.27 -0.04 0.34 -0.75 4.35 3.63 2gjwA1 LEU 275 HB2 -0.09 0.23 0.04 -0.04 1.64 1.78 2gjwA1 LEU 275 HB3 -0.13 -0.04 0.00 -0.04 1.64 1.43 2gjwA1 LEU 275 HG -0.17 -0.03 -0.06 -0.04 1.64 1.33 2gjwA1 LEU 275 HD13 -0.07 0.04 -0.25 -0.04 0.93 0.61 2gjwA1 LEU 275 HD23 -0.22 -0.01 -0.12 -0.04 0.89 0.50 2gjwA1 ILE 276 H -0.08 0.06 -0.54 -0.55 8.25 7.14 2gjwA1 ILE 276 HA -0.04 0.13 0.55 -0.75 4.18 4.06 2gjwA1 ILE 276 HB -0.04 0.07 0.06 -0.04 1.89 1.94 2gjwA1 ILE 276 HG12 -0.02 0.01 -0.03 -0.04 1.49 1.41 2gjwA1 ILE 276 HG13 -0.02 0.01 0.04 -0.04 1.21 1.20 2gjwA1 ILE 276 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.73 2gjwA1 ILE 276 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.80 2gjwA1 ASP 277 H -0.08 0.16 -0.05 -0.55 8.40 7.89 2gjwA1 ASP 277 HA -0.03 0.07 0.51 -0.75 4.63 4.42 2gjwA1 ASP 277 HB2 -0.09 0.06 0.15 -0.04 2.71 2.79 2gjwA1 ASP 277 HB3 -0.03 0.01 0.02 -0.04 2.70 2.66 2gjwA1 LEU 278 H -0.21 0.45 -0.13 -0.55 8.37 7.93 2gjwA1 LEU 278 HA -0.15 0.01 0.33 -0.75 4.35 3.78 2gjwA1 LEU 278 HB2 -0.59 -0.03 -0.07 -0.04 1.64 0.91 2gjwA1 LEU 278 HB3 -0.49 0.03 0.02 -0.04 1.64 1.16 2gjwA1 LEU 278 HG -0.58 -0.03 -0.17 -0.04 1.64 0.82 2gjwA1 LEU 278 HD13 -1.75 -0.01 -0.13 -0.04 0.93 -1.00 2gjwA1 LEU 278 HD23 -1.22 0.02 -0.19 -0.04 0.89 -0.54 2gjwA1 ALA 279 H -0.18 0.64 -0.25 -0.55 8.40 8.07 2gjwA1 ALA 279 HA 0.12 -0.02 0.32 -0.75 4.34 4.00 2gjwA1 ALA 279 HB3 0.08 0.03 0.10 -0.04 1.41 1.59 2gjwA1 ARG 280 H -0.01 0.34 -0.46 -0.55 8.46 7.77 2gjwA1 ARG 280 HA 0.03 0.01 0.43 -0.75 4.34 4.06 2gjwA1 ARG 280 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 2gjwA1 ARG 280 HB3 0.00 0.09 0.25 -0.04 1.80 2.11 2gjwA1 ARG 280 HG2 0.01 0.03 -0.24 -0.04 1.67 1.42 2gjwA1 ARG 280 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.61 2gjwA1 ARG 280 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2gjwA1 ARG 280 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 2gjwA1 ALA 281 H 0.04 0.64 0.14 -0.55 8.40 8.67 2gjwA1 ALA 281 HA 0.03 0.07 0.45 -0.75 4.34 4.12 2gjwA1 ALA 281 HB3 0.12 -0.01 0.04 -0.04 1.41 1.52 2gjwA1 VAL 282 H 0.07 0.64 -0.27 -0.55 8.24 8.13 2gjwA1 VAL 282 HA 0.10 -0.01 0.37 -0.75 4.13 3.83 2gjwA1 VAL 282 HB 0.28 0.07 0.04 -0.04 2.12 2.46 2gjwA1 VAL 282 HG13 0.33 0.02 -0.04 -0.04 0.97 1.24 2gjwA1 VAL 282 HG23 0.10 0.03 -0.03 -0.04 0.95 1.01 2gjwA1 ARG 283 H 0.10 0.57 -0.02 -0.55 8.46 8.56 2gjwA1 ARG 283 HA 0.07 0.00 0.49 -0.75 4.34 4.15 2gjwA1 ARG 283 HB2 0.08 0.04 0.17 -0.04 1.90 2.15 2gjwA1 ARG 283 HB3 0.05 0.05 0.19 -0.04 1.80 2.05 2gjwA1 ARG 283 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 2gjwA1 ARG 283 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 2gjwA1 ARG 283 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 2gjwA1 ARG 283 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2gjwA1 LEU 284 H 0.04 0.63 -0.09 -0.55 8.37 8.40 2gjwA1 LEU 284 HA 0.03 -0.00 0.41 -0.75 4.35 4.04 2gjwA1 LEU 284 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 2gjwA1 LEU 284 HB3 0.03 0.09 0.10 -0.04 1.64 1.82 2gjwA1 LEU 284 HG 0.03 -0.05 -0.03 -0.04 1.64 1.55 2gjwA1 LEU 284 HD13 0.14 0.12 -0.04 -0.04 0.93 1.11 2gjwA1 LEU 284 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 2gjwA1 ALA 285 H 0.01 0.54 -0.14 -0.55 8.40 8.27 2gjwA1 ALA 285 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 2gjwA1 ALA 285 HB3 -0.01 0.04 0.02 -0.04 1.41 1.41 2gjwA1 GLN 286 H 0.02 0.47 -0.07 -0.55 8.47 8.34 2gjwA1 GLN 286 HA -0.01 0.08 0.35 -0.75 4.36 4.03 2gjwA1 GLN 286 HB2 0.04 0.10 0.26 -0.04 2.15 2.51 2gjwA1 GLN 286 HB3 0.01 -0.03 0.01 -0.04 2.02 1.98 2gjwA1 GLN 286 HG2 0.03 -0.04 0.07 -0.04 2.40 2.42 2gjwA1 GLN 286 HG3 0.02 -0.01 0.11 -0.04 2.39 2.46 2gjwA1 GLN 286 HE21 0.10 -0.11 0.23 -0.04 6.97 7.14 2gjwA1 GLN 286 HE22 0.04 0.23 0.13 -0.04 7.69 8.05 2gjwA1 ASN 287 H -0.00 0.59 -0.18 -0.55 8.53 8.39 2gjwA1 ASN 287 HA -0.01 -0.03 0.50 -0.75 4.76 4.46 2gjwA1 ASN 287 HB2 0.01 0.18 0.18 -0.04 2.88 3.21 2gjwA1 ASN 287 HB3 0.01 -0.10 0.10 -0.04 2.79 2.77 2gjwA1 ASN 287 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.89 2gjwA1 ASN 287 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 2gjwA1 VAL 288 H -0.08 0.58 -0.36 -0.55 8.24 7.83 2gjwA1 VAL 288 HA -0.08 0.14 0.93 -0.75 4.13 4.37 2gjwA1 VAL 288 HB -0.22 -0.08 0.15 -0.04 2.12 1.92 2gjwA1 VAL 288 HG13 0.09 0.02 -0.12 -0.04 0.97 0.92 2gjwA1 VAL 288 HG23 -0.59 0.02 -0.01 -0.04 0.95 0.33 2gjwA1 ARG 289 H -0.08 0.40 -0.14 -0.55 8.46 8.09 2gjwA1 ARG 289 HA -0.07 0.03 0.36 -0.75 4.34 3.90 2gjwA1 ARG 289 HB2 -0.13 -0.06 -0.15 -0.04 1.90 1.52 2gjwA1 ARG 289 HB3 -0.17 0.11 0.21 -0.04 1.80 1.91 2gjwA1 ARG 289 HG2 -0.09 -0.05 0.11 -0.04 1.67 1.59 2gjwA1 ARG 289 HG3 -0.07 -0.01 0.14 -0.04 1.67 1.70 2gjwA1 ARG 289 HD2 -0.06 0.05 0.05 -0.04 3.22 3.21 2gjwA1 ARG 289 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.09 2gjwA1 LYS 290 H -0.12 0.42 -0.15 -0.55 8.42 8.03 2gjwA1 LYS 290 HA -0.14 0.26 0.96 -0.75 4.32 4.65 2gjwA1 LYS 290 HB2 -0.17 -0.16 -0.22 -0.04 1.87 1.28 2gjwA1 LYS 290 HB3 -0.18 0.05 -0.24 -0.04 1.79 1.39 2gjwA1 LYS 290 HG2 -0.24 0.18 -0.44 -0.04 1.46 0.92 2gjwA1 LYS 290 HG3 -0.36 -0.02 -0.22 -0.04 1.46 0.81 2gjwA1 LYS 290 HD2 -0.46 -0.13 -0.23 -0.04 1.69 0.83 2gjwA1 LYS 290 HD3 -0.26 -0.01 -0.44 -0.04 1.68 0.93 2gjwA1 LYS 290 HE2 -0.65 -0.04 -0.06 -0.04 2.99 2.20 2gjwA1 LYS 290 HE3 -0.26 -0.20 -0.05 -0.04 2.99 2.43 2gjwA1 ARG 291 H -0.07 0.65 0.36 -0.55 8.46 8.84 2gjwA1 ARG 291 HA 0.05 0.15 0.94 -0.75 4.34 4.72 2gjwA1 ARG 291 HB2 0.11 0.01 0.05 -0.04 1.90 2.03 2gjwA1 ARG 291 HB3 0.17 -0.01 -0.11 -0.04 1.80 1.81 2gjwA1 ARG 291 HG2 0.10 0.03 -0.05 -0.04 1.67 1.70 2gjwA1 ARG 291 HG3 0.03 0.04 -0.29 -0.04 1.67 1.41 2gjwA1 ARG 291 HD2 0.24 -0.01 -0.10 -0.04 3.22 3.30 2gjwA1 ARG 291 HD3 0.10 0.01 -0.08 -0.04 3.22 3.21 2gjwA1 MET 292 H 0.08 0.25 0.19 -0.55 8.47 8.44 2gjwA1 MET 292 HA -0.08 0.10 0.57 -0.75 4.52 4.36 2gjwA1 MET 292 HB2 0.00 0.07 0.03 -0.04 2.15 2.21 2gjwA1 MET 292 HB3 0.10 0.02 0.21 -0.04 2.03 2.32 2gjwA1 MET 292 HG2 -0.13 -0.07 -0.19 -0.04 2.63 2.20 2gjwA1 MET 292 HG3 -0.76 -0.01 -0.36 -0.04 2.56 1.39 2gjwA1 MET 292 HE3 -0.47 0.01 -0.30 -0.04 2.10 1.29 2gjwA1 VAL 293 H -0.14 0.86 0.48 -0.55 8.24 8.90 2gjwA1 VAL 293 HA 0.00 0.22 1.33 -0.75 4.13 4.93 2gjwA1 VAL 293 HB -0.15 0.04 -0.03 -0.04 2.12 1.94 2gjwA1 VAL 293 HG13 -0.29 0.04 -0.07 -0.04 0.97 0.61 2gjwA1 VAL 293 HG23 -0.07 -0.03 -0.19 -0.04 0.95 0.62 2gjwA1 PHE 294 H 0.30 0.61 0.32 -0.55 8.34 9.01 2gjwA1 PHE 294 HA 0.09 0.14 1.05 -0.75 4.62 5.15 2gjwA1 PHE 294 HB2 0.11 -0.03 0.04 -0.04 3.15 3.22 2gjwA1 PHE 294 HB3 0.05 -0.03 -0.00 -0.04 3.06 3.03 2gjwA1 PHE 294 HD2 0.12 0.01 -0.18 -0.04 7.28 7.19 2gjwA1 PHE 294 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.15 2gjwA1 PHE 294 HZ -0.12 0.01 -0.11 -0.04 7.32 7.07 2gjwA1 ALA 295 H 0.18 0.58 0.40 -0.55 8.40 9.02 2gjwA1 ALA 295 HA -0.18 0.33 0.89 -0.75 4.34 4.63 2gjwA1 ALA 295 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 2gjwA1 TYR 296 H -0.29 0.82 0.12 -0.55 8.29 8.38 2gjwA1 TYR 296 HA -0.06 -0.16 0.54 -0.75 4.56 4.12 2gjwA1 TYR 296 HB2 -0.04 0.03 0.13 -0.04 3.06 3.14 2gjwA1 TYR 296 HB3 -0.02 0.06 -0.05 -0.04 2.98 2.93 2gjwA1 TYR 296 HD2 -0.06 0.03 -0.21 -0.04 7.15 6.88 2gjwA1 TYR 296 HE2 -0.03 0.04 -0.30 -0.04 6.85 6.51 2gjwA1 GLY 297 H -0.06 0.06 0.11 -0.55 8.43 8.00 2gjwA1 GLY 297 HA2 -0.11 0.04 0.33 -0.51 4.01 3.77 2gjwA1 GLY 297 HA3 -0.21 0.04 0.57 -0.51 4.01 3.90 2gjwA1 LYS 298 H -0.24 0.13 0.20 -0.55 8.42 7.96 2gjwA1 LYS 298 HA -0.19 0.23 0.88 -0.75 4.32 4.48 2gjwA1 LYS 298 HB2 -0.10 0.00 0.09 -0.04 1.87 1.81 2gjwA1 LYS 298 HB3 -0.06 0.07 0.17 -0.04 1.79 1.94 2gjwA1 LYS 298 HG2 -0.08 0.04 -0.17 -0.04 1.46 1.21 2gjwA1 LYS 298 HG3 -0.08 -0.07 -0.04 -0.04 1.46 1.24 2gjwA1 LYS 298 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 2gjwA1 LYS 298 HD3 -0.03 0.06 0.03 -0.04 1.68 1.69 2gjwA1 LYS 298 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 2gjwA1 LYS 298 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 2gjwA1 ASN 299 H -0.61 0.34 -0.01 -0.55 8.53 7.72 2gjwA1 ASN 299 HA -0.19 0.24 0.75 -0.75 4.76 4.80 2gjwA1 ASN 299 HB2 -1.46 0.01 0.01 -0.04 2.88 1.40 2gjwA1 ASN 299 HB3 -0.26 0.04 0.06 -0.04 2.79 2.60 2gjwA1 ASN 299 HD21 -0.23 -0.02 0.01 -0.04 7.03 6.75 2gjwA1 ASN 299 HD22 -0.68 0.03 0.03 -0.04 7.74 7.08 2gjwA1 TYR 300 H 0.10 0.27 0.17 -0.55 8.29 8.28 2gjwA1 TYR 300 HA 0.17 0.20 1.07 -0.75 4.56 5.25 2gjwA1 TYR 300 HB2 -0.07 0.05 -0.06 -0.04 3.06 2.94 2gjwA1 TYR 300 HB3 -0.07 0.03 -0.08 -0.04 2.98 2.81 2gjwA1 TYR 300 HD2 -0.06 0.01 -0.24 -0.04 7.15 6.82 2gjwA1 TYR 300 HE2 -0.07 0.03 -0.17 -0.04 6.85 6.60 2gjwA1 LEU 301 H 0.24 0.63 0.38 -0.55 8.37 9.08 2gjwA1 LEU 301 HA -0.04 0.26 0.82 -0.75 4.35 4.63 2gjwA1 LEU 301 HB2 0.00 -0.06 -0.11 -0.04 1.64 1.43 2gjwA1 LEU 301 HB3 0.08 -0.07 -0.10 -0.04 1.64 1.51 2gjwA1 LEU 301 HG -0.06 0.03 -0.10 -0.04 1.64 1.47 2gjwA1 LEU 301 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 2gjwA1 LEU 301 HD23 -0.31 0.05 -0.08 -0.04 0.89 0.51 2gjwA1 CYS 302 H -0.36 0.22 0.17 -0.55 8.50 7.98 2gjwA1 CYS 302 HA 0.11 0.24 1.08 -0.75 4.58 5.27 2gjwA1 CYS 302 HB2 -0.21 -0.02 -0.24 -0.04 2.97 2.46 2gjwA1 CYS 302 HB3 -0.61 0.16 -0.00 -0.04 2.97 2.48 2gjwA1 PHE 303 H 0.42 0.43 0.30 -0.55 8.34 8.93 2gjwA1 PHE 303 HA 0.15 0.50 1.23 -0.75 4.62 5.75 2gjwA1 PHE 303 HB2 0.15 -0.06 0.05 -0.04 3.15 3.25 2gjwA1 PHE 303 HB3 0.23 0.01 -0.15 -0.04 3.06 3.10 2gjwA1 PHE 303 HD2 0.15 0.04 -0.15 -0.04 7.28 7.28 2gjwA1 PHE 303 HE2 -0.06 -0.02 -0.18 -0.04 7.38 7.07 2gjwA1 PHE 303 HZ -0.15 -0.06 -0.18 -0.04 7.32 6.89 2gjwA1 GLU 304 H 0.33 0.67 0.29 -0.55 8.60 9.34 2gjwA1 GLU 304 HA 0.23 0.10 0.90 -0.75 4.29 4.76 2gjwA1 GLU 304 HB2 0.29 -0.02 -0.07 -0.04 2.09 2.24 2gjwA1 GLU 304 HB3 0.21 -0.04 0.13 -0.04 1.99 2.24 2gjwA1 GLU 304 HG2 0.10 0.20 0.02 -0.04 2.34 2.62 2gjwA1 GLU 304 HG3 0.13 -0.01 0.02 -0.04 2.34 2.44 2gjwA1 ARG 305 H 0.19 0.13 0.14 -0.55 8.46 8.37 2gjwA1 ARG 305 HA -0.25 0.20 0.78 -0.75 4.34 4.32 2gjwA1 ARG 305 HB2 0.02 -0.04 0.09 -0.04 1.90 1.92 2gjwA1 ARG 305 HB3 0.01 -0.01 0.09 -0.04 1.80 1.84 2gjwA1 ARG 305 HG2 -0.34 0.15 0.10 -0.04 1.67 1.54 2gjwA1 ARG 305 HG3 -0.17 -0.05 -0.00 -0.04 1.67 1.40 2gjwA1 ARG 305 HD2 -0.03 -0.03 -0.11 -0.04 3.22 3.01 2gjwA1 ARG 305 HD3 -0.05 -0.01 -0.50 -0.04 3.22 2.62 2gjwA1 VAL 306 H -0.08 0.77 0.39 -0.55 8.24 8.78 2gjwA1 VAL 306 HA -0.00 0.16 0.76 -0.75 4.13 4.29 2gjwA1 VAL 306 HB -0.01 -0.20 0.08 -0.04 2.12 1.95 2gjwA1 VAL 306 HG13 0.02 0.05 -0.20 -0.04 0.97 0.81 2gjwA1 VAL 306 HG23 0.03 0.03 -0.23 -0.04 0.95 0.73 2gjwA1 LYS 307 H -0.01 0.16 0.13 -0.55 8.42 8.14 2gjwA1 LYS 307 HA 0.02 0.11 0.50 -0.75 4.32 4.19 2gjwA1 LYS 307 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 2gjwA1 LYS 307 HB3 -0.02 0.06 -0.05 -0.04 1.79 1.75 2gjwA1 LYS 307 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2gjwA1 LYS 307 HG3 -0.00 0.02 0.05 -0.04 1.46 1.48 2gjwA1 LYS 307 HD2 -0.01 -0.06 0.06 -0.04 1.69 1.64 2gjwA1 LYS 307 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 2gjwA1 LYS 307 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2gjwA1 LYS 307 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2gjwA1 VAL 308 H -0.06 -0.04 -0.23 -0.55 8.24 7.36 2gjwA1 VAL 308 HA -0.56 0.18 0.32 -0.75 4.13 3.32 2gjwA1 VAL 308 HB -0.13 0.09 -0.34 -0.04 2.12 1.70 2gjwA1 VAL 308 HG13 -0.06 -0.00 -0.05 -0.04 0.97 0.81 2gjwA1 VAL 308 HG23 -0.22 0.02 -0.03 -0.04 0.95 0.68