============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 13 1.040 29.951 10.146 14.209 -99.200 -91.000 TRP6 13 1.020 32.086 10.902 14.866 -99.200 -91.000 PHE 32 1.000 42.289 -14.180 27.034 -99.200 -91.000 PHE 36 1.000 44.995 -12.974 40.870 -99.200 -91.000 TYR 37 0.840 48.668 -9.360 40.895 -99.200 -91.000 TRP 48 1.040 42.110 -11.210 22.301 -99.200 -91.000 TRP6 48 1.020 40.197 -9.861 22.600 -99.200 -91.000 TRP 53 1.040 41.530 -1.510 22.908 -99.200 -91.000 TRP6 53 1.020 42.017 -0.310 24.885 -99.200 -91.000 HIS 70 0.900 51.396 -1.250 35.619 -99.200 -91.000 TYR 73 0.840 51.343 -5.773 38.437 -99.200 -91.000 TRP 91 1.040 47.259 14.241 27.770 -99.200 -91.000 TRP6 91 1.020 47.520 12.429 26.279 -99.200 -91.000 HIS 97 0.900 38.632 -4.224 36.954 -99.200 -91.000 HIS 105 0.900 40.232 -18.749 46.187 -99.200 -91.000 PHE 137 1.000 36.460 12.644 18.075 -99.200 -91.000 PHE 145 1.000 39.885 6.067 23.396 -99.200 -91.000 TYR 148 0.840 42.838 2.385 34.450 -99.200 -91.000 TYR 165 0.840 48.680 9.828 31.496 -99.200 -91.000 TYR 183 0.840 22.727 -8.326 37.771 -99.200 -91.000 PHE 192 1.000 25.985 9.345 36.239 -99.200 -91.000 TYR 196 0.840 37.634 7.419 47.814 -99.200 -91.000 PHE 201 1.000 33.908 13.551 34.334 -99.200 -91.000 TYR 204 0.840 30.096 17.364 30.671 -99.200 -91.000 TYR 212 0.840 24.376 14.430 23.099 -99.200 -91.000 TYR 218 0.840 20.168 11.250 35.417 -99.200 -91.000 PHE 220 1.000 22.930 11.433 41.046 -99.200 -91.000 TYR 225 0.840 34.692 -0.329 49.084 -99.200 -91.000 HIS 230 0.900 35.797 5.233 41.398 -99.200 -91.000 TRP 233 1.040 42.632 7.988 36.476 -99.200 -91.000 TRP6 233 1.020 44.481 8.942 35.357 -99.200 -91.000 HIS 234 0.900 38.499 12.152 44.618 -99.200 -91.000 TYR 238 0.840 45.535 14.422 37.181 -99.200 -91.000 PHE 244 1.000 28.259 -0.671 40.144 -99.200 -91.000 PHE 248 1.000 28.408 -1.143 47.429 -99.200 -91.000 TYR 251 0.840 27.771 -6.255 44.581 -99.200 -91.000 HIS 256 0.900 35.432 -9.559 43.104 -99.200 -91.000 HIS 271 0.900 22.266 -2.056 32.586 -99.200 -91.000 PHE 275 1.000 26.241 1.684 32.555 -99.200 -91.000 TYR 282 0.840 34.450 11.518 29.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xryA1 MET 1 HA -0.22 -0.02 0.15 -0.75 4.52 3.68 1xryA1 MET 1 HB2 0.01 -0.05 -0.05 -0.04 2.15 2.02 1xryA1 MET 1 HB3 -0.54 0.06 -0.08 -0.04 2.03 1.43 1xryA1 MET 1 HG2 -0.01 -0.08 -0.11 -0.04 2.63 2.39 1xryA1 MET 1 HG3 0.07 0.04 -0.09 -0.04 2.56 2.54 1xryA1 MET 1 HE3 -0.08 -0.00 -0.04 -0.04 2.10 1.94 1xryA1 PRO 2 HA -0.00 0.11 0.52 -0.51 4.44 4.56 1xryA1 PRO 2 HB2 0.01 0.09 -0.04 -0.04 2.28 2.31 1xryA1 PRO 2 HB3 -0.04 -0.01 0.04 -0.04 2.02 1.98 1xryA1 PRO 2 HG2 -0.04 -0.02 -0.06 -0.04 2.03 1.87 1xryA1 PRO 2 HG3 -0.09 0.05 -0.03 -0.04 2.03 1.92 1xryA1 PRO 2 HD2 -0.43 0.03 0.10 -0.04 3.68 3.34 1xryA1 PRO 2 HD3 -0.16 0.12 0.05 -0.04 3.65 3.62 1xryA1 PRO 3 HA 0.10 0.04 0.45 -0.51 4.44 4.52 1xryA1 PRO 3 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 1xryA1 PRO 3 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1xryA1 PRO 3 HG2 0.03 0.00 -0.01 -0.04 2.03 2.00 1xryA1 PRO 3 HG3 0.02 0.03 0.04 -0.04 2.03 2.07 1xryA1 PRO 3 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1xryA1 PRO 3 HD3 0.02 0.18 0.19 -0.04 3.65 4.00 1xryA1 ILE 4 H 0.06 0.11 0.12 -0.55 8.25 7.98 1xryA1 ILE 4 HA 0.11 0.04 0.45 -0.75 4.18 4.03 1xryA1 ILE 4 HB -0.04 0.02 0.14 -0.04 1.89 1.96 1xryA1 ILE 4 HG12 -0.12 0.02 -0.05 -0.04 1.49 1.31 1xryA1 ILE 4 HG13 0.06 0.02 -0.03 -0.04 1.21 1.22 1xryA1 ILE 4 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1xryA1 ILE 4 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.82 1xryA1 THR 5 H 0.07 -0.00 0.24 -0.55 8.28 8.04 1xryA1 THR 5 HA 0.02 0.17 0.82 -0.75 4.39 4.65 1xryA1 THR 5 HB 0.01 -0.03 0.09 -0.04 4.32 4.35 1xryA1 THR 5 HG23 0.02 0.02 -0.35 -0.04 1.22 0.87 1xryA1 GLN 6 H 0.07 0.04 0.13 -0.55 8.47 8.16 1xryA1 GLN 6 HA -0.03 0.25 0.77 -0.75 4.36 4.60 1xryA1 GLN 6 HB2 -0.05 -0.00 0.07 -0.04 2.15 2.12 1xryA1 GLN 6 HB3 -0.13 -0.03 0.17 -0.04 2.02 1.99 1xryA1 GLN 6 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1xryA1 GLN 6 HG3 -0.02 0.18 -0.08 -0.04 2.39 2.43 1xryA1 GLN 6 HE21 -0.03 0.06 -0.01 -0.04 6.97 6.95 1xryA1 GLN 6 HE22 -0.07 -0.08 0.03 -0.04 7.69 7.53 1xryA1 GLN 7 H 0.06 0.22 -0.58 -0.55 8.47 7.62 1xryA1 GLN 7 HA 0.30 0.03 0.28 -0.75 4.36 4.21 1xryA1 GLN 7 HB2 0.03 0.03 0.01 -0.04 2.15 2.17 1xryA1 GLN 7 HB3 0.07 0.06 -0.06 -0.04 2.02 2.05 1xryA1 GLN 7 HG2 -0.04 0.08 -0.04 -0.04 2.40 2.36 1xryA1 GLN 7 HG3 0.04 -0.03 -0.06 -0.04 2.39 2.30 1xryA1 GLN 7 HE21 -0.03 0.30 -0.12 -0.04 6.97 7.08 1xryA1 GLN 7 HE22 -0.10 0.00 -0.08 -0.04 7.69 7.47 1xryA1 ALA 8 H -0.03 0.14 -0.27 -0.55 8.40 7.70 1xryA1 ALA 8 HA -0.04 0.08 0.34 -0.75 4.34 3.96 1xryA1 ALA 8 HB3 -0.06 0.02 0.04 -0.04 1.41 1.37 1xryA1 THR 9 H -0.21 0.16 -0.20 -0.55 8.28 7.49 1xryA1 THR 9 HA -0.55 0.14 0.56 -0.75 4.39 3.78 1xryA1 THR 9 HB -0.49 0.01 0.11 -0.04 4.32 3.91 1xryA1 THR 9 HG23 -1.68 0.01 -0.09 -0.04 1.22 -0.57 1xryA1 VAL 10 H -0.30 0.56 0.04 -0.55 8.24 7.99 1xryA1 VAL 10 HA -0.35 0.04 0.37 -0.75 4.13 3.44 1xryA1 VAL 10 HB -0.49 0.01 0.06 -0.04 2.12 1.65 1xryA1 VAL 10 HG13 -1.05 0.00 -0.11 -0.04 0.97 -0.23 1xryA1 VAL 10 HG23 -0.37 0.04 -0.00 -0.04 0.95 0.57 1xryA1 THR 11 H -0.09 0.57 -0.05 -0.55 8.28 8.16 1xryA1 THR 11 HA -0.01 0.03 0.41 -0.75 4.39 4.06 1xryA1 THR 11 HB 0.03 -0.03 0.06 -0.04 4.32 4.34 1xryA1 THR 11 HG23 0.15 -0.02 0.06 -0.04 1.22 1.37 1xryA1 ALA 12 H -0.13 0.21 -0.62 -0.55 8.40 7.31 1xryA1 ALA 12 HA 0.06 0.07 0.64 -0.75 4.34 4.35 1xryA1 ALA 12 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1xryA1 TRP 13 H 0.01 0.45 0.03 -0.55 7.97 7.91 1xryA1 TRP 13 HA -0.05 0.13 0.72 -0.75 4.62 4.67 1xryA1 TRP 13 HB2 -0.12 0.01 0.05 -0.04 3.23 3.13 1xryA1 TRP 13 HB3 -0.09 -0.06 -0.02 -0.04 3.23 3.01 1xryA1 TRP 13 HD1 -0.03 -0.03 -0.47 -0.04 7.22 6.65 1xryA1 TRP 13 HE1 -0.01 -0.01 -0.03 -0.04 10.20 10.10 1xryA1 TRP 13 HE3 -0.25 -0.05 -0.12 -0.04 7.59 7.13 1xryA1 TRP 13 HZ2 0.04 0.05 -0.02 -0.04 7.44 7.47 1xryA1 TRP 13 HZ3 -0.62 -0.04 -0.07 -0.04 7.13 6.36 1xryA1 TRP 13 HH2 0.26 0.00 -0.06 -0.04 7.19 7.36 1xryA1 LEU 14 H 0.05 0.68 0.05 -0.55 8.37 8.61 1xryA1 LEU 14 HA 0.03 -0.06 0.36 -0.75 4.35 3.93 1xryA1 LEU 14 HB2 -0.05 0.31 0.15 -0.04 1.64 2.00 1xryA1 LEU 14 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1xryA1 LEU 14 HG -0.01 -0.07 0.01 -0.04 1.64 1.53 1xryA1 LEU 14 HD13 -0.07 0.00 0.04 -0.04 0.93 0.86 1xryA1 LEU 14 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 1xryA1 PRO 15 HA 0.02 0.02 0.42 -0.51 4.44 4.40 1xryA1 PRO 15 HB2 0.04 0.07 -0.07 -0.04 2.28 2.29 1xryA1 PRO 15 HB3 0.03 -0.06 0.08 -0.04 2.02 2.03 1xryA1 PRO 15 HG2 0.04 0.11 0.06 -0.04 2.03 2.20 1xryA1 PRO 15 HG3 0.03 -0.05 0.03 -0.04 2.03 1.99 1xryA1 PRO 15 HD2 0.08 0.27 -0.66 -0.04 3.68 3.33 1xryA1 PRO 15 HD3 0.04 0.07 -0.11 -0.04 3.65 3.60 1xryA1 GLN 16 H 0.05 0.55 -0.55 -0.55 8.47 7.97 1xryA1 GLN 16 HA -0.00 0.04 0.49 -0.75 4.36 4.14 1xryA1 GLN 16 HB2 -0.01 0.28 0.13 -0.04 2.15 2.50 1xryA1 GLN 16 HB3 -0.06 -0.11 0.08 -0.04 2.02 1.88 1xryA1 GLN 16 HG2 -0.02 -0.07 0.01 -0.04 2.40 2.28 1xryA1 GLN 16 HG3 0.03 0.08 0.02 -0.04 2.39 2.48 1xryA1 GLN 16 HE21 -0.20 -0.02 -0.04 -0.04 6.97 6.67 1xryA1 GLN 16 HE22 0.09 0.16 0.01 -0.04 7.69 7.91 1xryA1 VAL 17 H 0.02 0.45 -0.29 -0.55 8.24 7.86 1xryA1 VAL 17 HA -0.00 -0.03 0.42 -0.75 4.13 3.77 1xryA1 VAL 17 HB 0.01 0.10 0.12 -0.04 2.12 2.31 1xryA1 VAL 17 HG13 0.02 -0.05 -0.19 -0.04 0.97 0.70 1xryA1 VAL 17 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1xryA1 ASP 18 H 0.00 0.14 0.20 -0.55 8.40 8.20 1xryA1 ASP 18 HA 0.01 0.23 0.94 -0.75 4.63 5.05 1xryA1 ASP 18 HB2 -0.00 0.27 0.03 -0.04 2.71 2.97 1xryA1 ASP 18 HB3 0.01 -0.06 0.22 -0.04 2.70 2.83 1xryA1 ALA 19 H 0.02 0.32 0.14 -0.55 8.40 8.33 1xryA1 ALA 19 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1xryA1 ALA 19 HB3 0.03 0.06 0.05 -0.04 1.41 1.51 1xryA1 SER 20 H 0.02 0.13 -0.23 -0.55 8.46 7.84 1xryA1 SER 20 HA 0.03 0.11 0.45 -0.75 4.49 4.32 1xryA1 SER 20 HB2 0.02 0.02 0.04 -0.04 3.95 3.98 1xryA1 SER 20 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 1xryA1 GLN 21 H 0.03 0.24 -0.26 -0.55 8.47 7.92 1xryA1 GLN 21 HA 0.05 0.09 0.46 -0.75 4.36 4.20 1xryA1 GLN 21 HB2 0.02 0.20 0.20 -0.04 2.15 2.54 1xryA1 GLN 21 HB3 0.03 0.01 0.01 -0.04 2.02 2.04 1xryA1 GLN 21 HG2 0.01 -0.09 0.05 -0.04 2.40 2.34 1xryA1 GLN 21 HG3 0.00 0.08 0.07 -0.04 2.39 2.51 1xryA1 GLN 21 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 1xryA1 GLN 21 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.54 1xryA1 ILE 22 H 0.04 0.33 -0.18 -0.55 8.25 7.90 1xryA1 ILE 22 HA 0.07 0.07 0.33 -0.75 4.18 3.90 1xryA1 ILE 22 HB 0.05 0.16 0.15 -0.04 1.89 2.20 1xryA1 ILE 22 HG12 0.05 0.05 -0.10 -0.04 1.49 1.46 1xryA1 ILE 22 HG13 0.04 0.13 0.01 -0.04 1.21 1.35 1xryA1 ILE 22 HG23 0.06 -0.04 -0.20 -0.04 0.93 0.70 1xryA1 ILE 22 HD13 0.05 -0.01 -0.18 -0.04 0.88 0.70 1xryA1 THR 23 H 0.04 0.61 -0.07 -0.55 8.28 8.32 1xryA1 THR 23 HA 0.04 -0.07 0.42 -0.75 4.39 4.03 1xryA1 THR 23 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 1xryA1 THR 23 HG23 0.04 0.06 -0.15 -0.04 1.22 1.12 1xryA1 GLY 24 H 0.06 0.43 -0.49 -0.55 8.43 7.88 1xryA1 GLY 24 HA2 0.05 -0.00 0.41 -0.51 4.01 3.96 1xryA1 GLY 24 HA3 0.07 0.11 0.31 -0.51 4.01 4.00 1xryA1 THR 25 H 0.11 0.52 -0.13 -0.55 8.28 8.24 1xryA1 THR 25 HA 0.28 0.05 0.42 -0.75 4.39 4.39 1xryA1 THR 25 HB 0.15 0.07 0.17 -0.04 4.32 4.67 1xryA1 THR 25 HG23 0.34 -0.02 -0.10 -0.04 1.22 1.40 1xryA1 ILE 26 H 0.07 0.54 -0.06 -0.55 8.25 8.25 1xryA1 ILE 26 HA 0.04 0.01 0.37 -0.75 4.18 3.84 1xryA1 ILE 26 HB 0.04 0.08 0.13 -0.04 1.89 2.09 1xryA1 ILE 26 HG12 0.04 -0.05 -0.25 -0.04 1.49 1.19 1xryA1 ILE 26 HG13 0.06 0.22 0.03 -0.04 1.21 1.47 1xryA1 ILE 26 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 1xryA1 ILE 26 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.77 1xryA1 SER 27 H 0.02 0.73 -0.11 -0.55 8.46 8.56 1xryA1 SER 27 HA -0.02 -0.08 0.39 -0.75 4.49 4.02 1xryA1 SER 27 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1xryA1 SER 27 HB3 0.00 -0.06 0.10 -0.04 3.93 3.94 1xryA1 SER 28 H -0.03 0.40 -0.38 -0.55 8.46 7.90 1xryA1 SER 28 HA -0.20 0.03 0.45 -0.75 4.49 4.02 1xryA1 SER 28 HB2 -0.18 0.12 0.20 -0.04 3.95 4.05 1xryA1 SER 28 HB3 -0.72 -0.07 -0.00 -0.04 3.93 3.10 1xryA1 LEU 29 H -0.15 0.58 0.01 -0.55 8.37 8.26 1xryA1 LEU 29 HA -0.03 0.01 0.43 -0.75 4.35 4.00 1xryA1 LEU 29 HB2 -0.02 0.04 0.18 -0.04 1.64 1.81 1xryA1 LEU 29 HB3 -0.02 -0.03 0.02 -0.04 1.64 1.58 1xryA1 LEU 29 HG -0.11 0.07 0.06 -0.04 1.64 1.62 1xryA1 LEU 29 HD13 0.11 -0.03 -0.02 -0.04 0.93 0.95 1xryA1 LEU 29 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 1xryA1 GLU 30 H -0.03 0.53 -0.16 -0.55 8.60 8.39 1xryA1 GLU 30 HA 0.02 0.22 0.47 -0.75 4.29 4.25 1xryA1 GLU 30 HB2 0.00 -0.13 0.14 -0.04 2.09 2.06 1xryA1 GLU 30 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 1xryA1 GLU 30 HG2 -0.03 0.24 0.03 -0.04 2.34 2.54 1xryA1 GLU 30 HG3 -0.03 0.05 -0.24 -0.04 2.34 2.08 1xryA1 SER 31 H -0.11 0.34 -0.80 -0.55 8.46 7.35 1xryA1 SER 31 HA -0.11 -0.01 0.44 -0.75 4.49 4.05 1xryA1 SER 31 HB2 -0.44 0.15 0.08 -0.04 3.95 3.70 1xryA1 SER 31 HB3 -0.26 -0.14 0.06 -0.04 3.93 3.55 1xryA1 PHE 32 H 0.10 0.37 -0.23 -0.55 8.34 8.03 1xryA1 PHE 32 HA -0.07 -0.03 0.52 -0.75 4.62 4.28 1xryA1 PHE 32 HB2 -0.08 0.14 -0.01 -0.04 3.15 3.16 1xryA1 PHE 32 HB3 -0.04 -0.05 -0.01 -0.04 3.06 2.92 1xryA1 PHE 32 HD2 -0.15 0.10 0.14 -0.04 7.28 7.32 1xryA1 PHE 32 HE2 -0.45 -0.04 -0.11 -0.04 7.38 6.75 1xryA1 PHE 32 HZ -0.22 -0.01 -0.06 -0.04 7.32 6.99 1xryA1 THR 33 H 0.07 0.06 0.17 -0.55 8.28 8.03 1xryA1 THR 33 HA 0.02 0.07 0.32 -0.75 4.39 4.04 1xryA1 THR 33 HB 0.05 -0.10 0.12 -0.04 4.32 4.35 1xryA1 THR 33 HG23 0.01 0.08 -0.10 -0.04 1.22 1.16 1xryA1 ASN 34 H 0.11 0.17 -0.14 -0.55 8.53 8.11 1xryA1 ASN 34 HA 0.06 0.35 0.31 -0.75 4.76 4.72 1xryA1 ASN 34 HB2 0.05 -0.15 0.01 -0.04 2.88 2.75 1xryA1 ASN 34 HB3 0.02 0.29 -0.19 -0.04 2.79 2.87 1xryA1 ASN 34 HD21 0.03 -0.04 -0.06 -0.04 7.03 6.92 1xryA1 ASN 34 HD22 0.01 0.69 -0.16 -0.04 7.74 8.24 1xryA1 ARG 35 H 0.08 0.17 0.01 -0.55 8.46 8.17 1xryA1 ARG 35 HA -0.01 0.22 0.71 -0.75 4.34 4.50 1xryA1 ARG 35 HB2 0.01 -0.13 0.14 -0.04 1.90 1.88 1xryA1 ARG 35 HB3 -0.07 0.05 0.23 -0.04 1.80 1.97 1xryA1 ARG 35 HG2 -0.22 0.06 -0.17 -0.04 1.67 1.30 1xryA1 ARG 35 HG3 -0.01 0.06 -0.30 -0.04 1.67 1.38 1xryA1 ARG 35 HD2 -0.20 -0.04 0.06 -0.04 3.22 3.00 1xryA1 ARG 35 HD3 -0.14 0.09 0.00 -0.04 3.22 3.13 1xryA1 PHE 36 H 0.21 0.12 -0.18 -0.55 8.34 7.94 1xryA1 PHE 36 HA 0.04 0.13 0.55 -0.75 4.62 4.58 1xryA1 PHE 36 HB2 0.01 0.07 0.05 -0.04 3.15 3.24 1xryA1 PHE 36 HB3 0.02 -0.08 -0.06 -0.04 3.06 2.89 1xryA1 PHE 36 HD2 -0.00 0.11 0.01 -0.04 7.28 7.35 1xryA1 PHE 36 HE2 0.00 0.06 -0.02 -0.04 7.38 7.39 1xryA1 PHE 36 HZ 0.05 0.10 0.01 -0.04 7.32 7.44 1xryA1 TYR 37 H -0.42 0.13 0.19 -0.55 8.29 7.64 1xryA1 TYR 37 HA -0.17 0.14 0.32 -0.75 4.56 4.10 1xryA1 TYR 37 HB2 -0.54 0.06 0.12 -0.04 3.06 2.66 1xryA1 TYR 37 HB3 -0.51 -0.17 0.20 -0.04 2.98 2.45 1xryA1 TYR 37 HD2 -1.64 -0.07 0.00 -0.04 7.15 5.39 1xryA1 TYR 37 HE2 -0.39 0.09 -0.05 -0.04 6.85 6.46 1xryA1 THR 38 H -0.37 0.04 -0.33 -0.55 8.28 7.07 1xryA1 THR 38 HA -0.26 0.20 1.02 -0.75 4.39 4.60 1xryA1 THR 38 HB -0.17 0.06 0.18 -0.04 4.32 4.34 1xryA1 THR 38 HG23 -1.15 0.00 -0.08 -0.04 1.22 -0.04 1xryA1 THR 39 H 0.05 0.33 -0.23 -0.55 8.28 7.88 1xryA1 THR 39 HA 0.04 0.30 0.96 -0.75 4.39 4.94 1xryA1 THR 39 HB 0.07 0.01 0.11 -0.04 4.32 4.47 1xryA1 THR 39 HG23 0.17 0.03 -0.33 -0.04 1.22 1.05 1xryA1 THR 40 H 0.04 0.21 0.19 -0.55 8.28 8.17 1xryA1 THR 40 HA 0.03 0.13 0.43 -0.75 4.39 4.23 1xryA1 THR 40 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1xryA1 THR 40 HG23 0.03 0.02 0.09 -0.04 1.22 1.32 1xryA1 SER 41 H 0.07 0.10 -0.06 -0.55 8.46 8.02 1xryA1 SER 41 HA 0.15 0.11 0.45 -0.75 4.49 4.46 1xryA1 SER 41 HB2 0.21 0.10 0.15 -0.04 3.95 4.38 1xryA1 SER 41 HB3 0.13 0.02 0.17 -0.04 3.93 4.20 1xryA1 GLY 42 H 0.05 0.00 -0.47 -0.55 8.43 7.46 1xryA1 GLY 42 HA2 -0.05 0.02 0.38 -0.51 4.01 3.85 1xryA1 GLY 42 HA3 0.03 0.35 0.06 -0.51 4.01 3.94 1xryA1 ALA 43 H 0.02 0.41 -0.21 -0.55 8.40 8.08 1xryA1 ALA 43 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 1xryA1 ALA 43 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1xryA1 GLN 44 H 0.03 0.53 -0.11 -0.55 8.47 8.38 1xryA1 GLN 44 HA 0.07 0.03 0.43 -0.75 4.36 4.13 1xryA1 GLN 44 HB2 0.17 0.06 0.17 -0.04 2.15 2.51 1xryA1 GLN 44 HB3 0.30 -0.01 0.02 -0.04 2.02 2.29 1xryA1 GLN 44 HG2 0.11 -0.01 0.04 -0.04 2.40 2.49 1xryA1 GLN 44 HG3 0.08 0.08 0.07 -0.04 2.39 2.58 1xryA1 GLN 44 HE21 0.08 0.00 -0.01 -0.04 6.97 6.99 1xryA1 GLN 44 HE22 0.10 0.01 -0.00 -0.04 7.69 7.76 1xryA1 ALA 45 H -0.24 0.44 -0.30 -0.55 8.40 7.75 1xryA1 ALA 45 HA -0.85 0.04 0.44 -0.75 4.34 3.21 1xryA1 ALA 45 HB3 -0.57 0.05 0.12 -0.04 1.41 0.97 1xryA1 SER 46 H -0.08 0.35 -0.28 -0.55 8.46 7.90 1xryA1 SER 46 HA -0.08 0.00 0.45 -0.75 4.49 4.10 1xryA1 SER 46 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.06 1xryA1 SER 46 HB3 -0.01 0.22 0.25 -0.04 3.93 4.35 1xryA1 ASP 47 H 0.01 0.38 -0.11 -0.55 8.40 8.14 1xryA1 ASP 47 HA -0.01 0.01 0.38 -0.75 4.63 4.26 1xryA1 ASP 47 HB2 0.08 0.11 0.17 -0.04 2.71 3.03 1xryA1 ASP 47 HB3 0.06 -0.02 0.01 -0.04 2.70 2.70 1xryA1 TRP 48 H 0.21 0.53 -0.26 -0.55 7.97 7.90 1xryA1 TRP 48 HA 0.03 0.01 0.40 -0.75 4.62 4.31 1xryA1 TRP 48 HB2 0.24 0.05 0.11 -0.04 3.23 3.60 1xryA1 TRP 48 HB3 -0.01 0.11 0.16 -0.04 3.23 3.45 1xryA1 TRP 48 HD1 0.13 -0.01 -0.01 -0.04 7.22 7.30 1xryA1 TRP 48 HE1 0.05 0.00 -0.03 -0.04 10.20 10.18 1xryA1 TRP 48 HE3 -0.02 0.05 -0.18 -0.04 7.59 7.40 1xryA1 TRP 48 HZ2 0.05 0.02 -0.04 -0.04 7.44 7.43 1xryA1 TRP 48 HZ3 0.04 -0.03 -0.05 -0.04 7.13 7.05 1xryA1 TRP 48 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.20 1xryA1 ILE 49 H 0.09 0.61 -0.05 -0.55 8.25 8.35 1xryA1 ILE 49 HA -0.33 0.00 0.39 -0.75 4.18 3.48 1xryA1 ILE 49 HB -0.33 0.10 0.16 -0.04 1.89 1.77 1xryA1 ILE 49 HG12 0.11 -0.05 0.02 -0.04 1.49 1.54 1xryA1 ILE 49 HG13 0.17 0.20 0.12 -0.04 1.21 1.65 1xryA1 ILE 49 HG23 -1.22 -0.03 -0.11 -0.04 0.93 -0.47 1xryA1 ILE 49 HD13 -0.10 -0.03 -0.02 -0.04 0.88 0.69 1xryA1 ALA 50 H -0.21 0.57 -0.21 -0.55 8.40 8.01 1xryA1 ALA 50 HA -0.19 -0.01 0.33 -0.75 4.34 3.71 1xryA1 ALA 50 HB3 -0.08 0.03 0.00 -0.04 1.41 1.33 1xryA1 SER 51 H -0.17 0.60 -0.13 -0.55 8.46 8.21 1xryA1 SER 51 HA -0.09 0.01 0.42 -0.75 4.49 4.08 1xryA1 SER 51 HB2 -0.10 0.02 0.13 -0.04 3.95 3.95 1xryA1 SER 51 HB3 -0.30 0.13 0.19 -0.04 3.93 3.91 1xryA1 GLU 52 H -0.48 0.54 -0.17 -0.55 8.60 7.95 1xryA1 GLU 52 HA -0.26 0.02 0.42 -0.75 4.29 3.72 1xryA1 GLU 52 HB2 -0.49 0.10 0.18 -0.04 2.09 1.84 1xryA1 GLU 52 HB3 -0.18 -0.05 -0.04 -0.04 1.99 1.68 1xryA1 GLU 52 HG2 -1.67 0.12 0.04 -0.04 2.34 0.79 1xryA1 GLU 52 HG3 -1.83 -0.06 -0.03 -0.04 2.34 0.38 1xryA1 TRP 53 H 0.00 0.65 -0.04 -0.55 7.97 8.03 1xryA1 TRP 53 HA -0.12 0.01 0.44 -0.75 4.62 4.20 1xryA1 TRP 53 HB2 -0.06 0.08 0.08 -0.04 3.23 3.29 1xryA1 TRP 53 HB3 -0.06 -0.02 -0.03 -0.04 3.23 3.07 1xryA1 TRP 53 HD1 -0.11 -0.06 -0.15 -0.04 7.22 6.86 1xryA1 TRP 53 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.06 1xryA1 TRP 53 HE3 0.03 0.02 -0.18 -0.04 7.59 7.42 1xryA1 TRP 53 HZ2 0.04 -0.03 -0.12 -0.04 7.44 7.28 1xryA1 TRP 53 HZ3 0.08 0.17 -0.28 -0.04 7.13 7.06 1xryA1 TRP 53 HH2 0.05 -0.06 -0.48 -0.04 7.19 6.66 1xryA1 GLN 54 H 0.06 0.59 -0.26 -0.55 8.47 8.32 1xryA1 GLN 54 HA 0.06 0.01 0.38 -0.75 4.36 4.06 1xryA1 GLN 54 HB2 0.02 0.00 0.09 -0.04 2.15 2.22 1xryA1 GLN 54 HB3 -0.01 0.13 0.18 -0.04 2.02 2.27 1xryA1 GLN 54 HG2 0.00 -0.05 -0.02 -0.04 2.40 2.29 1xryA1 GLN 54 HG3 -0.00 0.01 -0.23 -0.04 2.39 2.13 1xryA1 GLN 54 HE21 0.02 0.05 -0.01 -0.04 6.97 6.98 1xryA1 GLN 54 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1xryA1 ALA 55 H -0.02 0.45 -0.19 -0.55 8.40 8.09 1xryA1 ALA 55 HA -0.02 0.01 0.38 -0.75 4.34 3.96 1xryA1 ALA 55 HB3 -0.05 0.03 0.11 -0.04 1.41 1.46 1xryA1 LEU 56 H -0.01 0.30 -0.32 -0.55 8.37 7.81 1xryA1 LEU 56 HA -0.05 0.06 0.54 -0.75 4.35 4.14 1xryA1 LEU 56 HB2 -0.08 0.07 0.09 -0.04 1.64 1.67 1xryA1 LEU 56 HB3 -0.13 -0.02 -0.07 -0.04 1.64 1.38 1xryA1 LEU 56 HG -0.02 0.15 0.02 -0.04 1.64 1.75 1xryA1 LEU 56 HD13 -0.07 -0.05 -0.06 -0.04 0.93 0.70 1xryA1 LEU 56 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 1xryA1 SER 57 H -0.02 0.58 -0.10 -0.55 8.46 8.38 1xryA1 SER 57 HA -0.05 -0.00 0.38 -0.75 4.49 4.06 1xryA1 SER 57 HB2 0.01 -0.04 -0.06 -0.04 3.95 3.82 1xryA1 SER 57 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 1xryA1 ALA 58 H -0.02 0.20 -0.64 -0.55 8.40 7.40 1xryA1 ALA 58 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 1xryA1 ALA 58 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 1xryA1 SER 59 H -0.03 0.15 -0.26 -0.55 8.46 7.77 1xryA1 SER 59 HA -0.02 -0.02 0.42 -0.75 4.49 4.11 1xryA1 SER 59 HB2 -0.05 -0.03 0.16 -0.04 3.95 3.99 1xryA1 SER 59 HB3 -0.04 0.01 0.04 -0.04 3.93 3.89 1xryA1 LEU 60 H -0.04 0.01 -0.01 -0.55 8.37 7.79 1xryA1 LEU 60 HA -0.02 0.03 0.36 -0.75 4.35 3.97 1xryA1 LEU 60 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1xryA1 LEU 60 HB3 -0.00 0.08 -0.04 -0.04 1.64 1.64 1xryA1 LEU 60 HG -0.04 -0.08 0.15 -0.04 1.64 1.63 1xryA1 LEU 60 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.74 1xryA1 LEU 60 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1xryA1 PRO 61 HA -0.01 0.07 0.70 -0.51 4.44 4.69 1xryA1 PRO 61 HB2 -0.03 0.02 0.03 -0.04 2.28 2.27 1xryA1 PRO 61 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.04 1xryA1 PRO 61 HG2 -0.02 0.01 0.06 -0.04 2.03 2.03 1xryA1 PRO 61 HG3 -0.01 0.10 0.06 -0.04 2.03 2.14 1xryA1 PRO 61 HD2 -0.02 0.16 0.18 -0.04 3.68 3.96 1xryA1 PRO 61 HD3 -0.01 0.09 0.15 -0.04 3.65 3.83 1xryA1 ASN 62 H -0.00 0.12 0.19 -0.55 8.53 8.28 1xryA1 ASN 62 HA 0.00 -0.03 0.34 -0.75 4.76 4.32 1xryA1 ASN 62 HB2 -0.04 0.24 -0.38 -0.04 2.88 2.66 1xryA1 ASN 62 HB3 -0.03 -0.23 0.29 -0.04 2.79 2.78 1xryA1 ASN 62 HD21 -0.04 -0.05 -0.08 -0.04 7.03 6.82 1xryA1 ASN 62 HD22 -0.06 0.14 -0.13 -0.04 7.74 7.66 1xryA1 ALA 63 H 0.02 0.21 -0.46 -0.55 8.40 7.62 1xryA1 ALA 63 HA 0.07 0.40 1.09 -0.75 4.34 5.15 1xryA1 ALA 63 HB3 0.03 0.04 -0.05 -0.04 1.41 1.39 1xryA1 SER 64 H 0.11 0.49 0.37 -0.55 8.46 8.89 1xryA1 SER 64 HA 0.07 0.14 0.68 -0.75 4.49 4.63 1xryA1 SER 64 HB2 0.07 -0.03 0.03 -0.04 3.95 3.98 1xryA1 SER 64 HB3 0.07 0.08 -0.20 -0.04 3.93 3.84 1xryA1 VAL 65 H 0.08 0.21 0.16 -0.55 8.24 8.14 1xryA1 VAL 65 HA 0.18 0.27 1.16 -0.75 4.13 4.98 1xryA1 VAL 65 HB 0.09 -0.01 0.10 -0.04 2.12 2.26 1xryA1 VAL 65 HG13 0.14 0.01 -0.16 -0.04 0.97 0.93 1xryA1 VAL 65 HG23 0.16 -0.01 -0.32 -0.04 0.95 0.74 1xryA1 LYS 66 H 0.14 0.73 0.38 -0.55 8.42 9.12 1xryA1 LYS 66 HA 0.05 0.16 0.82 -0.75 4.32 4.59 1xryA1 LYS 66 HB2 0.05 -0.01 -0.02 -0.04 1.87 1.84 1xryA1 LYS 66 HB3 0.06 0.07 -0.04 -0.04 1.79 1.84 1xryA1 LYS 66 HG2 0.12 0.11 -0.05 -0.04 1.46 1.60 1xryA1 LYS 66 HG3 0.09 -0.07 -0.10 -0.04 1.46 1.35 1xryA1 LYS 66 HD2 0.06 -0.02 -0.10 -0.04 1.69 1.59 1xryA1 LYS 66 HD3 0.07 0.02 -0.18 -0.04 1.68 1.55 1xryA1 LYS 66 HE2 0.10 -0.04 -0.12 -0.04 2.99 2.89 1xryA1 LYS 66 HE3 0.09 0.01 -0.10 -0.04 2.99 2.95 1xryA1 GLN 67 H 0.02 0.23 0.16 -0.55 8.47 8.33 1xryA1 GLN 67 HA 0.01 0.35 1.04 -0.75 4.36 5.01 1xryA1 GLN 67 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.19 1xryA1 GLN 67 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.87 1xryA1 GLN 67 HG2 -0.03 0.05 -0.16 -0.04 2.40 2.22 1xryA1 GLN 67 HG3 -0.01 -0.03 -0.28 -0.04 2.39 2.02 1xryA1 GLN 67 HE21 -0.01 -0.04 -0.17 -0.04 6.97 6.71 1xryA1 GLN 67 HE22 -0.02 -0.02 -0.26 -0.04 7.69 7.34 1xryA1 VAL 68 H -0.00 0.51 0.20 -0.55 8.24 8.40 1xryA1 VAL 68 HA -0.07 0.13 0.75 -0.75 4.13 4.19 1xryA1 VAL 68 HB -0.09 -0.14 0.09 -0.04 2.12 1.93 1xryA1 VAL 68 HG13 -0.15 0.05 -0.09 -0.04 0.97 0.75 1xryA1 VAL 68 HG23 0.04 0.02 -0.14 -0.04 0.95 0.84 1xryA1 SER 69 H -0.14 0.16 0.16 -0.55 8.46 8.09 1xryA1 SER 69 HA -0.18 0.10 0.60 -0.75 4.49 4.25 1xryA1 SER 69 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.86 1xryA1 SER 69 HB3 -0.11 0.06 -0.01 -0.04 3.93 3.82 1xryA1 HIS 70 H -0.20 0.30 0.17 -0.55 8.41 8.14 1xryA1 HIS 70 HA -0.14 0.16 0.82 -0.75 4.63 4.70 1xryA1 HIS 70 HB2 -0.89 0.04 -0.01 -0.04 3.26 2.37 1xryA1 HIS 70 HB3 -0.38 0.02 0.01 -0.04 3.20 2.80 1xryA1 HIS 70 HD2 0.14 0.20 0.07 -0.04 6.97 7.34 1xryA1 HIS 70 HE1 0.05 0.04 0.00 -0.04 7.75 7.80 1xryA1 SER 71 H -0.06 0.14 0.12 -0.55 8.46 8.11 1xryA1 SER 71 HA -0.11 0.12 0.64 -0.75 4.49 4.39 1xryA1 SER 71 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.00 1xryA1 SER 71 HB3 -0.03 0.02 0.02 -0.04 3.93 3.90 1xryA1 GLY 72 H -0.06 0.17 0.10 -0.55 8.43 8.09 1xryA1 GLY 72 HA2 0.03 0.01 0.36 -0.51 4.01 3.90 1xryA1 GLY 72 HA3 0.11 0.18 0.73 -0.51 4.01 4.51 1xryA1 TYR 73 H -0.41 0.32 -0.38 -0.55 8.29 7.26 1xryA1 TYR 73 HA -0.10 0.17 0.86 -0.75 4.56 4.73 1xryA1 TYR 73 HB2 -0.16 0.06 0.05 -0.04 3.06 2.97 1xryA1 TYR 73 HB3 -0.29 0.01 -0.16 -0.04 2.98 2.50 1xryA1 TYR 73 HD2 0.11 -0.02 -0.14 -0.04 7.15 7.06 1xryA1 TYR 73 HE2 0.03 0.05 -0.09 -0.04 6.85 6.79 1xryA1 ASN 74 H 0.05 0.15 0.17 -0.55 8.53 8.36 1xryA1 ASN 74 HA -0.00 0.22 0.70 -0.75 4.76 4.93 1xryA1 ASN 74 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1xryA1 ASN 74 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 1xryA1 ASN 74 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 1xryA1 ASN 74 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.63 1xryA1 GLN 75 H 0.26 0.14 -0.04 -0.55 8.47 8.29 1xryA1 GLN 75 HA 0.09 0.08 0.54 -0.75 4.36 4.31 1xryA1 GLN 75 HB2 0.09 0.07 0.02 -0.04 2.15 2.29 1xryA1 GLN 75 HB3 0.25 -0.15 0.11 -0.04 2.02 2.19 1xryA1 GLN 75 HG2 0.11 0.04 -0.23 -0.04 2.40 2.29 1xryA1 GLN 75 HG3 0.04 0.24 -0.06 -0.04 2.39 2.57 1xryA1 GLN 75 HE21 0.00 0.28 -0.05 -0.04 6.97 7.17 1xryA1 GLN 75 HE22 -0.01 0.33 -0.08 -0.04 7.69 7.89 1xryA1 LYS 76 H 0.07 0.14 0.22 -0.55 8.42 8.30 1xryA1 LYS 76 HA 0.16 0.19 0.84 -0.75 4.32 4.76 1xryA1 LYS 76 HB2 0.02 -0.07 0.01 -0.04 1.87 1.79 1xryA1 LYS 76 HB3 -0.01 0.09 -0.14 -0.04 1.79 1.69 1xryA1 LYS 76 HG2 -0.04 -0.03 -0.21 -0.04 1.46 1.14 1xryA1 LYS 76 HG3 0.02 0.11 -0.18 -0.04 1.46 1.37 1xryA1 LYS 76 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 1xryA1 LYS 76 HD3 -0.02 0.02 -0.14 -0.04 1.68 1.50 1xryA1 LYS 76 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1xryA1 LYS 76 HE3 -0.00 0.10 0.02 -0.04 2.99 3.07 1xryA1 SER 77 H 0.15 0.38 0.27 -0.55 8.46 8.72 1xryA1 SER 77 HA 0.14 0.09 0.77 -0.75 4.49 4.74 1xryA1 SER 77 HB2 0.25 0.05 0.11 -0.04 3.95 4.32 1xryA1 SER 77 HB3 0.21 0.09 0.03 -0.04 3.93 4.23 1xryA1 VAL 78 H -0.01 0.58 0.41 -0.55 8.24 8.67 1xryA1 VAL 78 HA 0.00 0.29 1.12 -0.75 4.13 4.80 1xryA1 VAL 78 HB -0.44 -0.11 0.14 -0.04 2.12 1.67 1xryA1 VAL 78 HG13 -0.21 0.02 -0.16 -0.04 0.97 0.58 1xryA1 VAL 78 HG23 -0.20 0.00 -0.03 -0.04 0.95 0.68 1xryA1 VAL 79 H 0.14 0.85 0.37 -0.55 8.24 9.05 1xryA1 VAL 79 HA 0.33 0.32 1.17 -0.75 4.13 5.19 1xryA1 VAL 79 HB 0.16 -0.02 0.04 -0.04 2.12 2.25 1xryA1 VAL 79 HG13 0.21 0.01 -0.24 -0.04 0.97 0.90 1xryA1 VAL 79 HG23 0.14 -0.04 -0.31 -0.04 0.95 0.70 1xryA1 MET 80 H 0.43 0.69 0.38 -0.55 8.47 9.42 1xryA1 MET 80 HA 0.26 0.35 1.22 -0.75 4.52 5.59 1xryA1 MET 80 HB2 0.40 -0.10 0.02 -0.04 2.15 2.43 1xryA1 MET 80 HB3 0.12 -0.08 0.16 -0.04 2.03 2.18 1xryA1 MET 80 HG2 0.14 0.15 -0.10 -0.04 2.63 2.78 1xryA1 MET 80 HG3 0.14 -0.02 -0.13 -0.04 2.56 2.50 1xryA1 MET 80 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 1xryA1 THR 81 H 0.22 0.52 0.37 -0.55 8.28 8.84 1xryA1 THR 81 HA 0.32 0.35 1.26 -0.75 4.39 5.57 1xryA1 THR 81 HB 0.51 0.04 0.01 -0.04 4.32 4.84 1xryA1 THR 81 HG23 0.32 -0.03 -0.18 -0.04 1.22 1.29 1xryA1 ILE 82 H 0.14 0.55 0.30 -0.55 8.25 8.69 1xryA1 ILE 82 HA 0.05 0.29 0.73 -0.75 4.18 4.50 1xryA1 ILE 82 HB 0.07 -0.13 0.17 -0.04 1.89 1.95 1xryA1 ILE 82 HG12 0.10 0.08 -0.10 -0.04 1.49 1.53 1xryA1 ILE 82 HG13 0.26 -0.13 -0.41 -0.04 1.21 0.89 1xryA1 ILE 82 HG23 -0.03 0.08 -0.13 -0.04 0.93 0.81 1xryA1 ILE 82 HD13 0.21 0.00 -0.10 -0.04 0.88 0.95 1xryA1 THR 83 H -0.03 0.42 0.16 -0.55 8.28 8.28 1xryA1 THR 83 HA -0.29 -0.05 0.54 -0.75 4.39 3.84 1xryA1 THR 83 HB -0.06 0.00 0.10 -0.04 4.32 4.32 1xryA1 THR 83 HG23 -0.10 0.05 -0.02 -0.04 1.22 1.11 1xryA1 GLY 84 H -0.36 -0.01 0.06 -0.55 8.43 7.58 1xryA1 GLY 84 HA2 -0.21 0.39 0.08 -0.51 4.01 3.76 1xryA1 GLY 84 HA3 -0.24 -0.05 -0.42 -0.51 4.01 2.79 1xryA1 SER 85 H -0.15 0.49 0.30 -0.55 8.46 8.56 1xryA1 SER 85 HA -0.09 0.11 0.60 -0.75 4.49 4.36 1xryA1 SER 85 HB2 -0.07 -0.08 0.06 -0.04 3.95 3.82 1xryA1 SER 85 HB3 -0.10 0.07 0.02 -0.04 3.93 3.88 1xryA1 GLU 86 H -0.11 0.24 0.15 -0.55 8.60 8.33 1xryA1 GLU 86 HA -0.06 0.19 0.99 -0.75 4.29 4.66 1xryA1 GLU 86 HB2 -0.06 -0.00 -0.02 -0.04 2.09 1.97 1xryA1 GLU 86 HB3 -0.08 -0.02 0.11 -0.04 1.99 1.96 1xryA1 GLU 86 HG2 -0.06 -0.02 -0.23 -0.04 2.34 1.99 1xryA1 GLU 86 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 1xryA1 ALA 87 H -0.12 0.79 0.13 -0.55 8.40 8.66 1xryA1 ALA 87 HA -0.08 0.18 0.88 -0.75 4.34 4.56 1xryA1 ALA 87 HB3 -0.09 0.00 0.11 -0.04 1.41 1.39 1xryA1 PRO 88 HA -0.36 -0.05 0.55 -0.51 4.44 4.07 1xryA1 PRO 88 HB2 -0.12 -0.01 0.04 -0.04 2.28 2.14 1xryA1 PRO 88 HB3 -0.15 0.31 0.09 -0.04 2.02 2.23 1xryA1 PRO 88 HG2 -0.06 -0.03 -0.03 -0.04 2.03 1.87 1xryA1 PRO 88 HG3 -0.07 0.07 -0.04 -0.04 2.03 1.96 1xryA1 PRO 88 HD2 -0.08 0.15 -0.04 -0.04 3.68 3.67 1xryA1 PRO 88 HD3 -0.10 0.22 -0.42 -0.04 3.65 3.31 1xryA1 ASP 89 H -0.10 0.06 -0.40 -0.55 8.40 7.41 1xryA1 ASP 89 HA 0.08 0.13 0.56 -0.75 4.63 4.65 1xryA1 ASP 89 HB2 0.05 0.02 0.12 -0.04 2.71 2.87 1xryA1 ASP 89 HB3 0.02 -0.00 0.05 -0.04 2.70 2.72 1xryA1 GLU 90 H -0.20 0.37 -0.18 -0.55 8.60 8.04 1xryA1 GLU 90 HA 0.04 0.24 1.00 -0.75 4.29 4.82 1xryA1 GLU 90 HB2 -0.13 0.09 0.27 -0.04 2.09 2.28 1xryA1 GLU 90 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 1xryA1 GLU 90 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 1xryA1 GLU 90 HG3 -0.04 -0.10 -0.07 -0.04 2.34 2.09 1xryA1 TRP 91 H 0.22 0.77 0.39 -0.55 7.97 8.81 1xryA1 TRP 91 HA -0.07 0.42 1.13 -0.75 4.62 5.35 1xryA1 TRP 91 HB2 -0.04 -0.04 -0.11 -0.04 3.23 2.99 1xryA1 TRP 91 HB3 -0.01 -0.03 -0.17 -0.04 3.23 2.97 1xryA1 TRP 91 HD1 -0.05 0.07 -0.24 -0.04 7.22 6.96 1xryA1 TRP 91 HE1 -0.08 0.01 -0.05 -0.04 10.20 10.04 1xryA1 TRP 91 HE3 0.03 -0.00 -0.32 -0.04 7.59 7.26 1xryA1 TRP 91 HZ2 -0.05 -0.00 -0.05 -0.04 7.44 7.29 1xryA1 TRP 91 HZ3 0.06 0.03 -0.22 -0.04 7.13 6.95 1xryA1 TRP 91 HH2 0.02 -0.03 -0.11 -0.04 7.19 7.03 1xryA1 ILE 92 H 0.02 0.67 0.38 -0.55 8.25 8.78 1xryA1 ILE 92 HA -0.07 0.08 0.91 -0.75 4.18 4.34 1xryA1 ILE 92 HB -0.15 0.03 0.14 -0.04 1.89 1.87 1xryA1 ILE 92 HG12 -0.14 0.05 -0.22 -0.04 1.49 1.14 1xryA1 ILE 92 HG13 -0.19 0.03 -0.33 -0.04 1.21 0.68 1xryA1 ILE 92 HG23 -0.28 -0.02 -0.17 -0.04 0.93 0.42 1xryA1 ILE 92 HD13 -0.15 -0.00 -0.07 -0.04 0.88 0.62 1xryA1 VAL 93 H -0.08 0.74 0.40 -0.55 8.24 8.75 1xryA1 VAL 93 HA -0.11 0.33 1.23 -0.75 4.13 4.83 1xryA1 VAL 93 HB -0.58 -0.01 0.17 -0.04 2.12 1.66 1xryA1 VAL 93 HG13 -0.34 -0.02 -0.19 -0.04 0.97 0.37 1xryA1 VAL 93 HG23 -0.48 0.00 -0.20 -0.04 0.95 0.23 1xryA1 ILE 94 H -0.07 0.70 0.43 -0.55 8.25 8.76 1xryA1 ILE 94 HA 0.10 0.17 0.85 -0.75 4.18 4.55 1xryA1 ILE 94 HB 0.29 0.05 -0.04 -0.04 1.89 2.14 1xryA1 ILE 94 HG12 0.17 -0.05 -0.12 -0.04 1.49 1.45 1xryA1 ILE 94 HG13 0.14 -0.02 0.07 -0.04 1.21 1.35 1xryA1 ILE 94 HG23 -0.04 0.01 0.03 -0.04 0.93 0.89 1xryA1 ILE 94 HD13 0.24 0.01 -0.04 -0.04 0.88 1.04 1xryA1 GLY 95 H 0.16 0.52 0.38 -0.55 8.43 8.94 1xryA1 GLY 95 HA2 0.14 0.16 0.67 -0.51 4.01 4.48 1xryA1 GLY 95 HA3 0.04 -0.01 0.54 -0.51 4.01 4.07 1xryA1 GLY 96 H 0.03 0.67 0.49 -0.55 8.43 9.08 1xryA1 GLY 96 HA2 0.26 0.01 0.63 -0.51 4.01 4.40 1xryA1 GLY 96 HA3 0.13 0.13 0.41 -0.51 4.01 4.17 1xryA1 HIS 97 H 0.05 0.16 0.28 -0.55 8.41 8.35 1xryA1 HIS 97 HA 0.20 0.13 1.09 -0.75 4.63 5.29 1xryA1 HIS 97 HB2 0.09 -0.08 0.11 -0.04 3.26 3.34 1xryA1 HIS 97 HB3 0.19 -0.07 0.07 -0.04 3.20 3.35 1xryA1 HIS 97 HD2 0.12 -0.03 0.11 -0.04 6.97 7.13 1xryA1 HIS 97 HE1 0.07 0.09 -0.16 -0.04 7.75 7.70 1xryA1 LEU 98 H 0.13 0.55 0.19 -0.55 8.37 8.70 1xryA1 LEU 98 HA -0.01 0.21 0.77 -0.75 4.35 4.57 1xryA1 LEU 98 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 1xryA1 LEU 98 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1xryA1 LEU 98 HG 0.05 0.03 -0.20 -0.04 1.64 1.48 1xryA1 LEU 98 HD13 -0.01 0.00 -0.27 -0.04 0.93 0.60 1xryA1 LEU 98 HD23 -0.05 0.05 -0.04 -0.04 0.89 0.80 1xryA1 ASP 99 H 0.17 -0.11 0.01 -0.55 8.40 7.93 1xryA1 ASP 99 HA 0.04 0.41 0.74 -0.75 4.63 5.06 1xryA1 ASP 99 HB2 -0.00 0.06 0.20 -0.04 2.71 2.93 1xryA1 ASP 99 HB3 -0.00 -0.07 0.18 -0.04 2.70 2.76 1xryA1 SER 100 H 0.11 0.21 -0.08 -0.55 8.46 8.15 1xryA1 SER 100 HA 0.12 0.19 0.75 -0.75 4.49 4.79 1xryA1 SER 100 HB2 0.07 -0.02 0.10 -0.04 3.95 4.05 1xryA1 SER 100 HB3 0.06 0.15 -0.13 -0.04 3.93 3.96 1xryA1 THR 101 H 0.02 0.35 0.24 -0.55 8.28 8.34 1xryA1 THR 101 HA -0.02 0.11 0.64 -0.75 4.39 4.37 1xryA1 THR 101 HB 0.10 -0.02 -0.27 -0.04 4.32 4.10 1xryA1 THR 101 HG23 -0.47 0.04 -0.14 -0.04 1.22 0.61 1xryA1 ILE 102 H -0.25 0.10 0.19 -0.55 8.25 7.75 1xryA1 ILE 102 HA -0.03 0.28 0.70 -0.75 4.18 4.38 1xryA1 ILE 102 HB 0.01 0.06 0.11 -0.04 1.89 2.03 1xryA1 ILE 102 HG12 -0.17 -0.10 -0.12 -0.04 1.49 1.06 1xryA1 ILE 102 HG13 -0.29 -0.01 -0.29 -0.04 1.21 0.58 1xryA1 ILE 102 HG23 -0.00 0.00 -0.37 -0.04 0.93 0.52 1xryA1 ILE 102 HD13 0.06 0.02 -0.10 -0.04 0.88 0.82 1xryA1 GLY 103 H -0.27 -0.01 0.19 -0.55 8.43 7.79 1xryA1 GLY 103 HA2 -0.17 0.13 0.31 -0.51 4.01 3.77 1xryA1 GLY 103 HA3 -0.43 0.24 0.88 -0.51 4.01 4.20 1xryA1 SER 104 H -0.12 0.25 0.18 -0.55 8.46 8.22 1xryA1 SER 104 HA -0.03 0.11 0.51 -0.75 4.49 4.32 1xryA1 SER 104 HB2 0.02 0.06 0.13 -0.04 3.95 4.11 1xryA1 SER 104 HB3 -0.01 0.03 0.13 -0.04 3.93 4.04 1xryA1 HIS 105 H -0.55 0.02 -0.38 -0.55 8.41 6.95 1xryA1 HIS 105 HA -0.05 0.23 0.62 -0.75 4.63 4.68 1xryA1 HIS 105 HB2 -0.05 0.02 0.08 -0.04 3.26 3.27 1xryA1 HIS 105 HB3 -0.03 0.02 0.01 -0.04 3.20 3.16 1xryA1 HIS 105 HD2 -0.03 -0.01 0.03 -0.04 6.97 6.91 1xryA1 HIS 105 HE1 -0.05 0.01 -0.09 -0.04 7.75 7.58 1xryA1 THR 106 H -0.49 0.28 -0.47 -0.55 8.28 7.05 1xryA1 THR 106 HA -0.27 -0.03 0.30 -0.75 4.39 3.64 1xryA1 THR 106 HB -1.85 0.04 0.09 -0.04 4.32 2.55 1xryA1 THR 106 HG23 -0.57 0.01 -0.10 -0.04 1.22 0.52 1xryA1 ASN 107 H -0.14 0.07 0.20 -0.55 8.53 8.12 1xryA1 ASN 107 HA -0.05 0.22 0.75 -0.75 4.76 4.93 1xryA1 ASN 107 HB2 -0.00 -0.11 0.19 -0.04 2.88 2.92 1xryA1 ASN 107 HB3 -0.02 0.23 -0.11 -0.04 2.79 2.85 1xryA1 ASN 107 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.97 1xryA1 ASN 107 HD22 0.01 0.28 0.00 -0.04 7.74 7.99 1xryA1 GLU 108 H 0.01 0.23 0.15 -0.55 8.60 8.45 1xryA1 GLU 108 HA 0.03 -0.05 0.41 -0.75 4.29 3.93 1xryA1 GLU 108 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1xryA1 GLU 108 HB3 0.02 0.07 0.04 -0.04 1.99 2.08 1xryA1 GLU 108 HG2 0.03 0.01 0.14 -0.04 2.34 2.47 1xryA1 GLU 108 HG3 0.02 0.10 0.10 -0.04 2.34 2.52 1xryA1 GLN 109 H -0.00 0.03 -0.21 -0.55 8.47 7.73 1xryA1 GLN 109 HA 0.01 0.23 0.78 -0.75 4.36 4.62 1xryA1 GLN 109 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.08 1xryA1 GLN 109 HB3 -0.00 0.05 0.09 -0.04 2.02 2.12 1xryA1 GLN 109 HG2 0.00 0.06 -0.03 -0.04 2.40 2.39 1xryA1 GLN 109 HG3 0.00 -0.13 -0.07 -0.04 2.39 2.15 1xryA1 GLN 109 HE21 -0.00 0.04 -0.00 -0.04 6.97 6.96 1xryA1 GLN 109 HE22 0.00 -0.06 -0.00 -0.04 7.69 7.59 1xryA1 SER 110 H -0.02 0.12 -0.30 -0.55 8.46 7.71 1xryA1 SER 110 HA -0.01 0.05 0.36 -0.75 4.49 4.14 1xryA1 SER 110 HB2 -0.09 0.08 0.05 -0.04 3.95 3.95 1xryA1 SER 110 HB3 -0.06 0.04 -0.09 -0.04 3.93 3.79 1xryA1 VAL 111 H -0.00 0.09 0.14 -0.55 8.24 7.92 1xryA1 VAL 111 HA 0.01 0.39 0.85 -0.75 4.13 4.63 1xryA1 VAL 111 HB 0.00 -0.11 0.26 -0.04 2.12 2.22 1xryA1 VAL 111 HG13 0.00 0.02 -0.01 -0.04 0.97 0.94 1xryA1 VAL 111 HG23 -0.00 0.02 0.03 -0.04 0.95 0.97 1xryA1 ALA 112 H 0.02 0.80 0.22 -0.55 8.40 8.89 1xryA1 ALA 112 HA 0.02 0.17 0.73 -0.75 4.34 4.50 1xryA1 ALA 112 HB3 0.00 -0.07 -0.19 -0.04 1.41 1.11 1xryA1 PRO 113 HA 0.03 0.29 0.40 -0.51 4.44 4.65 1xryA1 PRO 113 HB2 0.01 -0.11 0.05 -0.04 2.28 2.19 1xryA1 PRO 113 HB3 0.01 0.18 0.11 -0.04 2.02 2.28 1xryA1 PRO 113 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.91 1xryA1 PRO 113 HG3 0.01 0.16 -0.12 -0.04 2.03 2.04 1xryA1 PRO 113 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 1xryA1 PRO 113 HD3 0.01 0.17 -0.08 -0.04 3.65 3.72 1xryA1 GLY 114 H 0.04 0.07 -0.23 -0.55 8.43 7.76 1xryA1 GLY 114 HA2 0.06 -0.12 0.33 -0.51 4.01 3.77 1xryA1 GLY 114 HA3 0.05 0.08 0.30 -0.51 4.01 3.94 1xryA1 ALA 115 H 0.02 0.68 -0.25 -0.55 8.40 8.30 1xryA1 ALA 115 HA 0.01 0.18 0.28 -0.75 4.34 4.07 1xryA1 ALA 115 HB3 0.01 0.00 -0.30 -0.04 1.41 1.09 1xryA1 ASP 116 H 0.01 0.11 -0.25 -0.55 8.40 7.73 1xryA1 ASP 116 HA 0.00 0.07 0.67 -0.75 4.63 4.62 1xryA1 ASP 116 HB2 0.00 0.12 -0.07 -0.04 2.71 2.73 1xryA1 ASP 116 HB3 -0.01 0.03 0.00 -0.04 2.70 2.69 1xryA1 ASP 117 H 0.04 0.07 -0.15 -0.55 8.40 7.81 1xryA1 ASP 117 HA 0.03 0.10 0.93 -0.75 4.63 4.94 1xryA1 ASP 117 HB2 0.07 0.02 -0.00 -0.04 2.71 2.76 1xryA1 ASP 117 HB3 0.13 -0.07 0.23 -0.04 2.70 2.95 1xryA1 ASP 118 H -0.07 0.32 0.03 -0.55 8.40 8.13 1xryA1 ASP 118 HA -0.07 0.20 0.43 -0.75 4.63 4.43 1xryA1 ASP 118 HB2 -0.74 -0.05 0.18 -0.04 2.71 2.06 1xryA1 ASP 118 HB3 -0.74 0.47 0.29 -0.04 2.70 2.68 1xryA1 ALA 119 H -0.01 0.63 -0.18 -0.55 8.40 8.29 1xryA1 ALA 119 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1xryA1 ALA 119 HB3 0.01 0.09 0.12 -0.04 1.41 1.59 1xryA1 SER 120 H -0.01 0.25 -0.16 -0.55 8.46 7.99 1xryA1 SER 120 HA 0.02 0.11 0.38 -0.75 4.49 4.25 1xryA1 SER 120 HB2 -0.03 -0.01 0.00 -0.04 3.95 3.87 1xryA1 SER 120 HB3 -0.00 0.12 0.20 -0.04 3.93 4.20 1xryA1 GLY 121 H -0.03 0.12 -0.21 -0.55 8.43 7.76 1xryA1 GLY 121 HA2 0.01 0.05 0.38 -0.51 4.01 3.93 1xryA1 GLY 121 HA3 0.01 0.19 0.25 -0.51 4.01 3.95 1xryA1 ILE 122 H 0.04 0.46 -0.11 -0.55 8.25 8.08 1xryA1 ILE 122 HA 0.20 0.03 0.38 -0.75 4.18 4.03 1xryA1 ILE 122 HB 0.09 0.12 0.13 -0.04 1.89 2.19 1xryA1 ILE 122 HG12 0.00 0.22 0.01 -0.04 1.49 1.68 1xryA1 ILE 122 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 1xryA1 ILE 122 HG23 0.20 -0.00 -0.12 -0.04 0.93 0.97 1xryA1 ILE 122 HD13 0.10 -0.05 -0.29 -0.04 0.88 0.60 1xryA1 ALA 123 H 0.10 0.57 -0.19 -0.55 8.40 8.33 1xryA1 ALA 123 HA 0.18 0.04 0.40 -0.75 4.34 4.21 1xryA1 ALA 123 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1xryA1 ALA 124 H 0.08 0.40 -0.28 -0.55 8.40 8.06 1xryA1 ALA 124 HA 0.07 0.02 0.42 -0.75 4.34 4.09 1xryA1 ALA 124 HB3 0.08 0.03 0.03 -0.04 1.41 1.52 1xryA1 VAL 125 H 0.13 0.50 -0.15 -0.55 8.24 8.17 1xryA1 VAL 125 HA 0.10 0.04 0.36 -0.75 4.13 3.89 1xryA1 VAL 125 HB 0.27 0.08 0.09 -0.04 2.12 2.51 1xryA1 VAL 125 HG13 0.07 0.00 -0.13 -0.04 0.97 0.87 1xryA1 VAL 125 HG23 0.17 0.03 -0.07 -0.04 0.95 1.04 1xryA1 THR 126 H 0.18 0.56 -0.21 -0.55 8.28 8.26 1xryA1 THR 126 HA -0.19 0.03 0.36 -0.75 4.39 3.83 1xryA1 THR 126 HB 0.20 0.06 0.12 -0.04 4.32 4.66 1xryA1 THR 126 HG23 0.20 -0.01 -0.11 -0.04 1.22 1.25 1xryA1 GLU 127 H 0.04 0.51 -0.25 -0.55 8.60 8.35 1xryA1 GLU 127 HA -0.02 0.02 0.45 -0.75 4.29 3.99 1xryA1 GLU 127 HB2 0.03 -0.02 0.05 -0.04 2.09 2.12 1xryA1 GLU 127 HB3 0.03 0.10 0.10 -0.04 1.99 2.18 1xryA1 GLU 127 HG2 0.02 -0.05 -0.04 -0.04 2.34 2.23 1xryA1 GLU 127 HG3 -0.00 0.05 -0.16 -0.04 2.34 2.19 1xryA1 VAL 128 H -0.02 0.42 -0.27 -0.55 8.24 7.82 1xryA1 VAL 128 HA -0.01 0.02 0.41 -0.75 4.13 3.79 1xryA1 VAL 128 HB 0.03 0.16 0.14 -0.04 2.12 2.42 1xryA1 VAL 128 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.87 1xryA1 VAL 128 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 1xryA1 ILE 129 H -0.31 0.48 -0.17 -0.55 8.25 7.70 1xryA1 ILE 129 HA -0.52 0.04 0.34 -0.75 4.18 3.28 1xryA1 ILE 129 HB -0.56 0.13 0.13 -0.04 1.89 1.55 1xryA1 ILE 129 HG12 -2.16 -0.01 -0.03 -0.04 1.49 -0.75 1xryA1 ILE 129 HG13 -0.96 0.21 0.04 -0.04 1.21 0.46 1xryA1 ILE 129 HG23 -0.53 -0.01 -0.16 -0.04 0.93 0.19 1xryA1 ILE 129 HD13 -1.73 -0.03 -0.07 -0.04 0.88 -1.00 1xryA1 ARG 130 H -0.18 0.45 -0.18 -0.55 8.46 8.00 1xryA1 ARG 130 HA -0.14 0.04 0.36 -0.75 4.34 3.85 1xryA1 ARG 130 HB2 -0.07 0.02 0.11 -0.04 1.90 1.92 1xryA1 ARG 130 HB3 -0.08 0.05 0.14 -0.04 1.80 1.88 1xryA1 ARG 130 HG2 -0.08 0.02 -0.18 -0.04 1.67 1.39 1xryA1 ARG 130 HG3 -0.07 0.00 0.03 -0.04 1.67 1.59 1xryA1 ARG 130 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1xryA1 ARG 130 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 1xryA1 VAL 131 H -0.11 0.55 -0.14 -0.55 8.24 7.99 1xryA1 VAL 131 HA -0.18 0.02 0.38 -0.75 4.13 3.60 1xryA1 VAL 131 HB -0.08 0.06 0.10 -0.04 2.12 2.16 1xryA1 VAL 131 HG13 -0.13 -0.00 -0.15 -0.04 0.97 0.65 1xryA1 VAL 131 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.84 1xryA1 LEU 132 H -0.15 0.55 -0.17 -0.55 8.37 8.06 1xryA1 LEU 132 HA -0.28 0.01 0.37 -0.75 4.35 3.69 1xryA1 LEU 132 HB2 -0.06 0.08 0.11 -0.04 1.64 1.73 1xryA1 LEU 132 HB3 0.16 -0.02 -0.03 -0.04 1.64 1.70 1xryA1 LEU 132 HG -0.03 0.22 0.03 -0.04 1.64 1.82 1xryA1 LEU 132 HD13 0.25 -0.02 -0.13 -0.04 0.93 0.99 1xryA1 LEU 132 HD23 -0.24 -0.02 -0.08 -0.04 0.89 0.51 1xryA1 SER 133 H -0.16 0.73 -0.06 -0.55 8.46 8.43 1xryA1 SER 133 HA -0.07 0.00 0.46 -0.75 4.49 4.13 1xryA1 SER 133 HB2 -0.09 0.02 0.13 -0.04 3.95 3.97 1xryA1 SER 133 HB3 -0.13 -0.04 0.06 -0.04 3.93 3.78 1xryA1 GLU 134 H -0.18 0.66 -0.13 -0.55 8.60 8.41 1xryA1 GLU 134 HA -0.13 -0.03 0.42 -0.75 4.29 3.80 1xryA1 GLU 134 HB2 -0.17 0.28 0.19 -0.04 2.09 2.35 1xryA1 GLU 134 HB3 -0.25 0.04 0.01 -0.04 1.99 1.75 1xryA1 GLU 134 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.14 1xryA1 GLU 134 HG3 -0.12 -0.03 0.07 -0.04 2.34 2.23 1xryA1 ASN 135 H -0.40 0.36 -0.43 -0.55 8.53 7.50 1xryA1 ASN 135 HA -0.28 0.13 0.81 -0.75 4.76 4.67 1xryA1 ASN 135 HB2 -1.52 0.06 0.07 -0.04 2.88 1.45 1xryA1 ASN 135 HB3 -0.97 -0.07 0.12 -0.04 2.79 1.82 1xryA1 ASN 135 HD21 -0.65 -0.09 -0.02 -0.04 7.03 6.23 1xryA1 ASN 135 HD22 -0.96 0.43 0.06 -0.04 7.74 7.22 1xryA1 ASN 136 H -0.13 0.43 -0.42 -0.55 8.53 7.87 1xryA1 ASN 136 HA -0.02 0.02 0.32 -0.75 4.76 4.33 1xryA1 ASN 136 HB2 0.00 0.05 -0.16 -0.04 2.88 2.73 1xryA1 ASN 136 HB3 0.00 -0.04 0.14 -0.04 2.79 2.85 1xryA1 ASN 136 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.86 1xryA1 ASN 136 HD22 -0.03 -0.03 -0.18 -0.04 7.74 7.46 1xryA1 PHE 137 H 0.10 0.44 -0.09 -0.55 8.34 8.23 1xryA1 PHE 137 HA 0.25 0.01 0.36 -0.75 4.62 4.48 1xryA1 PHE 137 HB2 0.12 -0.01 0.05 -0.04 3.15 3.27 1xryA1 PHE 137 HB3 0.06 -0.04 -0.00 -0.04 3.06 3.04 1xryA1 PHE 137 HD2 0.28 0.01 -0.09 -0.04 7.28 7.44 1xryA1 PHE 137 HE2 0.02 -0.00 -0.13 -0.04 7.38 7.23 1xryA1 PHE 137 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 1xryA1 GLN 138 H -0.17 0.10 0.08 -0.55 8.47 7.93 1xryA1 GLN 138 HA -0.28 0.29 0.92 -0.75 4.36 4.54 1xryA1 GLN 138 HB2 -0.08 0.09 -0.04 -0.04 2.15 2.08 1xryA1 GLN 138 HB3 -0.10 -0.09 0.19 -0.04 2.02 1.98 1xryA1 GLN 138 HG2 -0.08 -0.08 -0.00 -0.04 2.40 2.20 1xryA1 GLN 138 HG3 -0.15 -0.06 -0.12 -0.04 2.39 2.01 1xryA1 GLN 138 HE21 -0.13 0.21 -0.03 -0.04 6.97 6.98 1xryA1 GLN 138 HE22 -0.17 0.07 -0.13 -0.04 7.69 7.41 1xryA1 PRO 139 HA -0.48 -0.00 0.46 -0.51 4.44 3.91 1xryA1 PRO 139 HB2 -0.19 0.24 0.08 -0.04 2.28 2.37 1xryA1 PRO 139 HB3 -0.30 -0.08 0.01 -0.04 2.02 1.60 1xryA1 PRO 139 HG2 -0.23 0.12 -0.08 -0.04 2.03 1.80 1xryA1 PRO 139 HG3 -0.13 -0.04 -0.03 -0.04 2.03 1.78 1xryA1 PRO 139 HD2 -0.31 0.22 0.09 -0.04 3.68 3.64 1xryA1 PRO 139 HD3 -0.82 0.06 -0.26 -0.04 3.65 2.59 1xryA1 LYS 140 H -0.14 0.36 0.33 -0.55 8.42 8.41 1xryA1 LYS 140 HA -0.13 -0.12 0.69 -0.75 4.32 4.00 1xryA1 LYS 140 HB2 -0.09 0.19 0.04 -0.04 1.87 1.97 1xryA1 LYS 140 HB3 -0.09 -0.14 0.02 -0.04 1.79 1.54 1xryA1 LYS 140 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.33 1xryA1 LYS 140 HG3 -0.08 0.05 0.12 -0.04 1.46 1.50 1xryA1 LYS 140 HD2 -0.04 0.26 -0.00 -0.04 1.69 1.86 1xryA1 LYS 140 HD3 -0.05 -0.09 -0.03 -0.04 1.68 1.47 1xryA1 LYS 140 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 1xryA1 LYS 140 HE3 -0.04 0.02 0.05 -0.04 2.99 2.98 1xryA1 ARG 141 H -0.15 0.52 0.19 -0.55 8.46 8.47 1xryA1 ARG 141 HA -0.22 0.19 0.85 -0.75 4.34 4.42 1xryA1 ARG 141 HB2 -0.14 0.03 0.20 -0.04 1.90 1.95 1xryA1 ARG 141 HB3 -0.20 0.10 0.04 -0.04 1.80 1.70 1xryA1 ARG 141 HG2 -0.14 -0.07 0.16 -0.04 1.67 1.58 1xryA1 ARG 141 HG3 -0.11 0.00 0.08 -0.04 1.67 1.60 1xryA1 ARG 141 HD2 -0.10 0.36 0.14 -0.04 3.22 3.58 1xryA1 ARG 141 HD3 -0.12 -0.12 -0.08 -0.04 3.22 2.87 1xryA1 SER 142 H -0.51 0.54 0.37 -0.55 8.46 8.31 1xryA1 SER 142 HA -0.45 0.30 0.74 -0.75 4.49 4.32 1xryA1 SER 142 HB2 -1.93 0.10 0.12 -0.04 3.95 2.20 1xryA1 SER 142 HB3 -2.11 -0.03 0.04 -0.04 3.93 1.79 1xryA1 ILE 143 H -0.20 0.61 0.39 -0.55 8.25 8.50 1xryA1 ILE 143 HA -0.10 0.20 1.15 -0.75 4.18 4.68 1xryA1 ILE 143 HB -0.08 -0.02 0.08 -0.04 1.89 1.83 1xryA1 ILE 143 HG12 -0.13 -0.01 -0.16 -0.04 1.49 1.16 1xryA1 ILE 143 HG13 -0.11 0.15 -0.26 -0.04 1.21 0.95 1xryA1 ILE 143 HG23 -0.64 -0.03 -0.15 -0.04 0.93 0.08 1xryA1 ILE 143 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.93 1xryA1 ALA 144 H -0.04 0.72 0.40 -0.55 8.40 8.94 1xryA1 ALA 144 HA 0.21 0.32 1.10 -0.75 4.34 5.21 1xryA1 ALA 144 HB3 0.25 -0.03 -0.01 -0.04 1.41 1.58 1xryA1 PHE 145 H 0.26 0.87 0.39 -0.55 8.34 9.30 1xryA1 PHE 145 HA -0.00 0.27 1.04 -0.75 4.62 5.17 1xryA1 PHE 145 HB2 -0.38 -0.07 0.20 -0.04 3.15 2.85 1xryA1 PHE 145 HB3 -0.49 -0.05 0.03 -0.04 3.06 2.52 1xryA1 PHE 145 HD2 -0.11 0.05 -0.06 -0.04 7.28 7.12 1xryA1 PHE 145 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.17 1xryA1 PHE 145 HZ 0.01 0.04 -0.14 -0.04 7.32 7.18 1xryA1 MET 146 H 0.15 0.60 0.48 -0.55 8.47 9.15 1xryA1 MET 146 HA 0.30 0.43 1.31 -0.75 4.52 5.80 1xryA1 MET 146 HB2 -0.26 -0.10 0.01 -0.04 2.15 1.76 1xryA1 MET 146 HB3 -0.22 -0.07 -0.06 -0.04 2.03 1.63 1xryA1 MET 146 HG2 0.14 0.09 -0.24 -0.04 2.63 2.58 1xryA1 MET 146 HG3 0.09 0.04 -0.48 -0.04 2.56 2.17 1xryA1 MET 146 HE3 -0.24 0.03 -0.15 -0.04 2.10 1.70 1xryA1 ALA 147 H 0.05 0.79 0.32 -0.55 8.40 9.01 1xryA1 ALA 147 HA -0.01 0.23 0.92 -0.75 4.34 4.72 1xryA1 ALA 147 HB3 -0.18 -0.01 0.11 -0.04 1.41 1.29 1xryA1 TYR 148 H -0.11 0.58 0.30 -0.55 8.29 8.51 1xryA1 TYR 148 HA 0.13 0.13 0.59 -0.75 4.56 4.66 1xryA1 TYR 148 HB2 0.12 -0.15 0.03 -0.04 3.06 3.02 1xryA1 TYR 148 HB3 0.05 -0.07 -0.05 -0.04 2.98 2.87 1xryA1 TYR 148 HD2 0.17 -0.04 -0.28 -0.04 7.15 6.96 1xryA1 TYR 148 HE2 0.32 0.05 -0.19 -0.04 6.85 6.99 1xryA1 ALA 149 H 0.21 0.19 0.15 -0.55 8.40 8.41 1xryA1 ALA 149 HA 0.08 0.09 0.60 -0.75 4.34 4.36 1xryA1 ALA 149 HB3 0.21 0.07 -0.25 -0.04 1.41 1.40 1xryA1 ALA 150 H -0.10 0.21 0.12 -0.55 8.40 8.08 1xryA1 ALA 150 HA -0.42 -0.02 0.34 -0.75 4.34 3.48 1xryA1 ALA 150 HB3 -0.72 0.08 -0.09 -0.04 1.41 0.64 1xryA1 GLU 151 H -0.15 0.16 -0.18 -0.55 8.60 7.88 1xryA1 GLU 151 HA -0.24 -0.01 0.54 -0.75 4.29 3.84 1xryA1 GLU 151 HB2 -0.12 0.05 0.02 -0.04 2.09 1.99 1xryA1 GLU 151 HB3 -0.67 0.05 0.05 -0.04 1.99 1.38 1xryA1 GLU 151 HG2 -0.24 -0.04 0.05 -0.04 2.34 2.07 1xryA1 GLU 151 HG3 -0.25 -0.04 0.03 -0.04 2.34 2.04 1xryA1 GLU 152 H -0.26 0.06 -0.12 -0.55 8.60 7.73 1xryA1 GLU 152 HA -0.19 0.17 0.27 -0.75 4.29 3.78 1xryA1 GLU 152 HB2 -0.14 -0.03 -0.13 -0.04 2.09 1.75 1xryA1 GLU 152 HB3 -0.15 0.07 -0.01 -0.04 1.99 1.86 1xryA1 GLU 152 HG2 -0.11 -0.11 -0.14 -0.04 2.34 1.93 1xryA1 GLU 152 HG3 -0.01 -0.02 -0.35 -0.04 2.34 1.92 1xryA1 VAL 153 H -0.41 0.05 -0.82 -0.55 8.24 6.52 1xryA1 VAL 153 HA -0.21 0.28 0.89 -0.75 4.13 4.33 1xryA1 VAL 153 HB -0.43 0.10 0.16 -0.04 2.12 1.91 1xryA1 VAL 153 HG13 -0.46 -0.02 -0.14 -0.04 0.97 0.30 1xryA1 VAL 153 HG23 -1.26 -0.04 -0.09 -0.04 0.95 -0.49 1xryA1 GLY 154 H -0.21 0.28 -0.16 -0.55 8.43 7.80 1xryA1 GLY 154 HA2 -0.13 0.06 0.21 -0.51 4.01 3.64 1xryA1 GLY 154 HA3 -0.15 0.27 0.94 -0.51 4.01 4.55 1xryA1 LEU 155 H -0.22 0.45 0.27 -0.55 8.37 8.33 1xryA1 LEU 155 HA -0.21 -0.15 0.34 -0.75 4.35 3.56 1xryA1 LEU 155 HB2 -0.19 0.25 0.01 -0.04 1.64 1.67 1xryA1 LEU 155 HB3 -0.23 -0.14 0.05 -0.04 1.64 1.28 1xryA1 LEU 155 HG -0.17 0.00 -0.45 -0.04 1.64 0.99 1xryA1 LEU 155 HD13 -0.22 0.04 -0.21 -0.04 0.93 0.49 1xryA1 LEU 155 HD23 -0.18 -0.01 -0.26 -0.04 0.89 0.40 1xryA1 ARG 156 H -0.24 0.28 -0.36 -0.55 8.46 7.59 1xryA1 ARG 156 HA -0.14 0.18 0.31 -0.75 4.34 3.94 1xryA1 ARG 156 HB2 -0.27 -0.08 -0.00 -0.04 1.90 1.50 1xryA1 ARG 156 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 1xryA1 ARG 156 HG2 -0.13 0.09 -0.09 -0.04 1.67 1.51 1xryA1 ARG 156 HG3 -0.28 -0.04 -0.27 -0.04 1.67 1.05 1xryA1 ARG 156 HD2 -0.27 -0.10 -0.06 -0.04 3.22 2.75 1xryA1 ARG 156 HD3 0.01 0.03 -0.03 -0.04 3.22 3.20 1xryA1 GLY 157 H -0.19 0.22 -0.20 -0.55 8.43 7.71 1xryA1 GLY 157 HA2 -0.53 0.13 0.37 -0.51 4.01 3.47 1xryA1 GLY 157 HA3 -0.10 0.06 0.29 -0.51 4.01 3.75 1xryA1 SER 158 H -0.23 0.05 -0.22 -0.55 8.46 7.51 1xryA1 SER 158 HA -0.33 0.09 0.37 -0.75 4.49 3.87 1xryA1 SER 158 HB2 -0.75 0.11 -0.01 -0.04 3.95 3.26 1xryA1 SER 158 HB3 -1.28 -0.07 0.02 -0.04 3.93 2.56 1xryA1 GLN 159 H -0.24 0.40 -0.32 -0.55 8.47 7.77 1xryA1 GLN 159 HA -0.28 0.04 0.39 -0.75 4.36 3.76 1xryA1 GLN 159 HB2 -0.18 0.17 0.14 -0.04 2.15 2.24 1xryA1 GLN 159 HB3 -0.13 0.08 0.09 -0.04 2.02 2.02 1xryA1 GLN 159 HG2 -0.11 -0.01 -0.08 -0.04 2.40 2.16 1xryA1 GLN 159 HG3 -0.14 -0.02 0.03 -0.04 2.39 2.21 1xryA1 GLN 159 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.82 1xryA1 GLN 159 HE22 -0.10 -0.04 -0.03 -0.04 7.69 7.47 1xryA1 ASP 160 H -0.10 0.40 -0.20 -0.55 8.40 7.94 1xryA1 ASP 160 HA -0.03 0.06 0.44 -0.75 4.63 4.35 1xryA1 ASP 160 HB2 0.12 0.08 0.19 -0.04 2.71 3.06 1xryA1 ASP 160 HB3 0.17 0.00 -0.04 -0.04 2.70 2.79 1xryA1 LEU 161 H -0.03 0.47 -0.08 -0.55 8.37 8.19 1xryA1 LEU 161 HA 0.02 0.06 0.40 -0.75 4.35 4.08 1xryA1 LEU 161 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1xryA1 LEU 161 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.54 1xryA1 LEU 161 HG 0.25 0.06 0.01 -0.04 1.64 1.91 1xryA1 LEU 161 HD13 0.33 -0.03 -0.14 -0.04 0.93 1.04 1xryA1 LEU 161 HD23 0.11 0.01 -0.07 -0.04 0.89 0.89 1xryA1 ALA 162 H -0.55 0.69 -0.19 -0.55 8.40 7.81 1xryA1 ALA 162 HA -1.20 0.02 0.35 -0.75 4.34 2.76 1xryA1 ALA 162 HB3 -0.94 -0.00 -0.06 -0.04 1.41 0.37 1xryA1 ASN 163 H -0.18 0.56 -0.14 -0.55 8.53 8.22 1xryA1 ASN 163 HA -0.02 0.07 0.46 -0.75 4.76 4.52 1xryA1 ASN 163 HB2 -0.05 0.06 0.15 -0.04 2.88 2.99 1xryA1 ASN 163 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1xryA1 ASN 163 HD21 -0.08 -0.10 -0.02 -0.04 7.03 6.79 1xryA1 ASN 163 HD22 -0.07 -0.05 -0.08 -0.04 7.74 7.50 1xryA1 GLN 164 H -0.01 0.53 -0.26 -0.55 8.47 8.19 1xryA1 GLN 164 HA 0.05 0.00 0.42 -0.75 4.36 4.08 1xryA1 GLN 164 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 1xryA1 GLN 164 HB3 0.12 0.07 0.19 -0.04 2.02 2.35 1xryA1 GLN 164 HG2 0.13 0.03 -0.34 -0.04 2.40 2.17 1xryA1 GLN 164 HG3 0.05 -0.03 -0.02 -0.04 2.39 2.34 1xryA1 GLN 164 HE21 0.09 -0.04 -0.08 -0.04 6.97 6.90 1xryA1 GLN 164 HE22 0.06 0.03 -0.10 -0.04 7.69 7.64 1xryA1 TYR 165 H 0.28 0.63 -0.10 -0.55 8.29 8.54 1xryA1 TYR 165 HA -0.04 0.00 0.35 -0.75 4.56 4.12 1xryA1 TYR 165 HB2 0.17 0.11 0.12 -0.04 3.06 3.42 1xryA1 TYR 165 HB3 0.07 0.02 -0.11 -0.04 2.98 2.93 1xryA1 TYR 165 HD2 -0.09 -0.02 -0.11 -0.04 7.15 6.89 1xryA1 TYR 165 HE2 -0.32 -0.02 -0.13 -0.04 6.85 6.34 1xryA1 LYS 166 H 0.23 0.46 -0.28 -0.55 8.42 8.28 1xryA1 LYS 166 HA 0.30 0.10 0.41 -0.75 4.32 4.38 1xryA1 LYS 166 HB2 0.23 0.06 0.13 -0.04 1.87 2.25 1xryA1 LYS 166 HB3 0.08 0.02 0.14 -0.04 1.79 1.98 1xryA1 LYS 166 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.34 1xryA1 LYS 166 HG3 -0.01 0.03 0.08 -0.04 1.46 1.52 1xryA1 LYS 166 HD2 -0.10 0.08 0.11 -0.04 1.69 1.75 1xryA1 LYS 166 HD3 -0.03 -0.10 0.03 -0.04 1.68 1.54 1xryA1 LYS 166 HE2 -0.09 -0.05 0.03 -0.04 2.99 2.84 1xryA1 LYS 166 HE3 -0.05 -0.10 0.01 -0.04 2.99 2.81 1xryA1 SER 167 H 0.07 0.53 -0.17 -0.55 8.46 8.34 1xryA1 SER 167 HA 0.03 0.03 0.52 -0.75 4.49 4.31 1xryA1 SER 167 HB2 0.03 0.09 0.18 -0.04 3.95 4.20 1xryA1 SER 167 HB3 0.01 -0.09 0.05 -0.04 3.93 3.86 1xryA1 GLU 168 H 0.03 0.53 -0.17 -0.55 8.60 8.44 1xryA1 GLU 168 HA -0.01 0.04 0.52 -0.75 4.29 4.09 1xryA1 GLU 168 HB2 -0.14 0.02 0.08 -0.04 2.09 2.01 1xryA1 GLU 168 HB3 -0.08 -0.05 0.14 -0.04 1.99 1.95 1xryA1 GLU 168 HG2 -0.03 -0.07 -0.02 -0.04 2.34 2.19 1xryA1 GLU 168 HG3 -0.01 0.39 0.05 -0.04 2.34 2.73 1xryA1 GLY 169 H 0.04 0.27 -1.02 -0.55 8.43 7.18 1xryA1 GLY 169 HA2 0.07 0.08 0.26 -0.51 4.01 3.91 1xryA1 GLY 169 HA3 0.04 -0.06 0.29 -0.51 4.01 3.77 1xryA1 LYS 170 H 0.01 0.43 -0.33 -0.55 8.42 7.98 1xryA1 LYS 170 HA 0.05 0.07 0.47 -0.75 4.32 4.16 1xryA1 LYS 170 HB2 -0.20 -0.00 0.01 -0.04 1.87 1.63 1xryA1 LYS 170 HB3 -0.35 -0.06 -0.15 -0.04 1.79 1.19 1xryA1 LYS 170 HG2 -0.31 0.03 -0.04 -0.04 1.46 1.10 1xryA1 LYS 170 HG3 -0.31 0.07 -0.07 -0.04 1.46 1.11 1xryA1 LYS 170 HD2 -1.68 -0.09 -0.04 -0.04 1.69 -0.15 1xryA1 LYS 170 HD3 -2.00 -0.03 -0.10 -0.04 1.68 -0.48 1xryA1 LYS 170 HE2 -0.52 0.01 -0.05 -0.04 2.99 2.38 1xryA1 LYS 170 HE3 -1.10 -0.07 -0.08 -0.04 2.99 1.70 1xryA1 ASN 171 H 0.22 0.29 0.20 -0.55 8.53 8.70 1xryA1 ASN 171 HA 0.22 0.15 0.74 -0.75 4.76 5.12 1xryA1 ASN 171 HB2 0.12 0.04 0.12 -0.04 2.88 3.11 1xryA1 ASN 171 HB3 0.15 0.21 0.38 -0.04 2.79 3.48 1xryA1 ASN 171 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.99 1xryA1 ASN 171 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1xryA1 VAL 172 H 0.03 0.30 0.02 -0.55 8.24 8.04 1xryA1 VAL 172 HA 0.04 0.14 0.76 -0.75 4.13 4.32 1xryA1 VAL 172 HB -1.09 0.02 0.05 -0.04 2.12 1.06 1xryA1 VAL 172 HG13 -0.39 -0.03 -0.31 -0.04 0.97 0.20 1xryA1 VAL 172 HG23 -0.17 0.00 -0.21 -0.04 0.95 0.53 1xryA1 VAL 173 H -0.00 0.66 0.37 -0.55 8.24 8.71 1xryA1 VAL 173 HA -0.01 0.05 0.45 -0.75 4.13 3.86 1xryA1 VAL 173 HB -0.10 0.05 0.09 -0.04 2.12 2.12 1xryA1 VAL 173 HG13 -0.12 -0.02 -0.07 -0.04 0.97 0.71 1xryA1 VAL 173 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1xryA1 SER 174 H -0.13 0.28 0.11 -0.55 8.46 8.18 1xryA1 SER 174 HA -0.25 0.25 0.56 -0.75 4.49 4.30 1xryA1 SER 174 HB2 -1.41 -0.09 -0.05 -0.04 3.95 2.36 1xryA1 SER 174 HB3 -0.68 0.14 -0.15 -0.04 3.93 3.19 1xryA1 ALA 175 H 0.02 0.52 0.25 -0.55 8.40 8.64 1xryA1 ALA 175 HA -0.19 0.22 0.97 -0.75 4.34 4.59 1xryA1 ALA 175 HB3 -0.62 -0.01 -0.05 -0.04 1.41 0.68 1xryA1 LEU 176 H 0.06 0.78 0.27 -0.55 8.37 8.94 1xryA1 LEU 176 HA 0.08 0.11 0.92 -0.75 4.35 4.71 1xryA1 LEU 176 HB2 -0.45 0.03 0.03 -0.04 1.64 1.21 1xryA1 LEU 176 HB3 -0.05 0.01 0.24 -0.04 1.64 1.80 1xryA1 LEU 176 HG -0.02 -0.00 -0.22 -0.04 1.64 1.35 1xryA1 LEU 176 HD13 -0.21 0.00 -0.06 -0.04 0.93 0.63 1xryA1 LEU 176 HD23 -0.23 0.00 -0.06 -0.04 0.89 0.56 1xryA1 GLN 177 H 0.08 0.61 0.40 -0.55 8.47 9.01 1xryA1 GLN 177 HA 0.22 0.20 0.96 -0.75 4.36 4.99 1xryA1 GLN 177 HB2 0.30 -0.03 -0.09 -0.04 2.15 2.29 1xryA1 GLN 177 HB3 0.14 0.10 0.19 -0.04 2.02 2.41 1xryA1 GLN 177 HG2 0.31 -0.23 -0.10 -0.04 2.40 2.34 1xryA1 GLN 177 HG3 0.19 0.05 -0.38 -0.04 2.39 2.21 1xryA1 GLN 177 HE21 0.41 -0.05 -0.06 -0.04 6.97 7.22 1xryA1 GLN 177 HE22 0.30 -0.03 -0.04 -0.04 7.69 7.88 1xryA1 LEU 178 H 0.17 0.80 0.41 -0.55 8.37 9.20 1xryA1 LEU 178 HA 0.06 0.25 0.94 -0.75 4.35 4.85 1xryA1 LEU 178 HB2 0.10 0.06 0.17 -0.04 1.64 1.93 1xryA1 LEU 178 HB3 0.04 -0.11 0.05 -0.04 1.64 1.57 1xryA1 LEU 178 HG 0.10 -0.02 -0.25 -0.04 1.64 1.43 1xryA1 LEU 178 HD13 0.11 0.00 -0.10 -0.04 0.93 0.90 1xryA1 LEU 178 HD23 0.12 0.05 -0.00 -0.04 0.89 1.01 1xryA1 ASP 179 H 0.06 0.41 -0.03 -0.55 8.40 8.31 1xryA1 ASP 179 HA 0.04 0.02 0.88 -0.75 4.63 4.81 1xryA1 ASP 179 HB2 0.22 -0.05 -0.13 -0.04 2.71 2.71 1xryA1 ASP 179 HB3 0.18 0.06 0.13 -0.04 2.70 3.03 1xryA1 MET 180 H -0.04 0.06 0.12 -0.55 8.47 8.06 1xryA1 MET 180 HA -0.08 0.09 0.45 -0.75 4.52 4.23 1xryA1 MET 180 HB2 0.19 0.40 0.54 -0.04 2.15 3.23 1xryA1 MET 180 HB3 -0.17 -0.06 0.13 -0.04 2.03 1.90 1xryA1 MET 180 HG2 0.03 -0.10 -0.28 -0.04 2.63 2.25 1xryA1 MET 180 HG3 0.10 -0.08 -0.21 -0.04 2.56 2.32 1xryA1 MET 180 HE3 0.11 0.01 0.00 -0.04 2.10 2.18 1xryA1 THR 181 H -0.18 0.05 0.14 -0.55 8.28 7.74 1xryA1 THR 181 HA -1.01 0.30 0.85 -0.75 4.39 3.78 1xryA1 THR 181 HB -0.82 0.10 0.08 -0.04 4.32 3.63 1xryA1 THR 181 HG23 -0.38 0.01 -0.30 -0.04 1.22 0.52 1xryA1 ASN 182 H -0.06 0.01 0.04 -0.55 8.53 7.97 1xryA1 ASN 182 HA 0.17 0.28 1.07 -0.75 4.76 5.53 1xryA1 ASN 182 HB2 0.02 -0.02 -0.08 -0.04 2.88 2.76 1xryA1 ASN 182 HB3 0.04 -0.01 0.09 -0.04 2.79 2.88 1xryA1 ASN 182 HD21 0.05 0.48 0.20 -0.04 7.03 7.72 1xryA1 ASN 182 HD22 0.05 -0.03 0.06 -0.04 7.74 7.77 1xryA1 TYR 183 H 0.17 0.21 -0.19 -0.55 8.29 7.93 1xryA1 TYR 183 HA -0.09 0.24 0.72 -0.75 4.56 4.68 1xryA1 TYR 183 HB2 -0.05 -0.04 -0.10 -0.04 3.06 2.83 1xryA1 TYR 183 HB3 -0.08 -0.13 0.09 -0.04 2.98 2.81 1xryA1 TYR 183 HD2 -0.06 -0.03 0.02 -0.04 7.15 7.04 1xryA1 TYR 183 HE2 -0.06 0.21 -0.05 -0.04 6.85 6.90 1xryA1 LYS 184 H -0.61 0.20 -0.02 -0.55 8.42 7.43 1xryA1 LYS 184 HA -0.54 0.27 0.72 -0.75 4.32 4.01 1xryA1 LYS 184 HB2 -1.07 -0.10 0.07 -0.04 1.87 0.73 1xryA1 LYS 184 HB3 -0.45 -0.01 0.21 -0.04 1.79 1.50 1xryA1 LYS 184 HG2 -0.22 0.15 -0.04 -0.04 1.46 1.31 1xryA1 LYS 184 HG3 -0.21 0.14 0.06 -0.04 1.46 1.41 1xryA1 LYS 184 HD2 -0.10 -0.10 0.01 -0.04 1.69 1.46 1xryA1 LYS 184 HD3 -0.15 -0.07 0.01 -0.04 1.68 1.43 1xryA1 LYS 184 HE2 0.02 0.03 -0.20 -0.04 2.99 2.81 1xryA1 LYS 184 HE3 -0.01 -0.09 -0.04 -0.04 2.99 2.81 1xryA1 GLY 185 H -0.17 0.25 0.03 -0.55 8.43 7.99 1xryA1 GLY 185 HA2 -0.28 0.13 0.58 -0.51 4.01 3.93 1xryA1 GLY 185 HA3 0.03 0.25 0.28 -0.51 4.01 4.06 1xryA1 SER 186 H -0.08 0.19 -0.10 -0.55 8.46 7.93 1xryA1 SER 186 HA -0.01 0.24 0.91 -0.75 4.49 4.89 1xryA1 SER 186 HB2 0.04 0.13 -0.00 -0.04 3.95 4.07 1xryA1 SER 186 HB3 0.04 -0.11 0.14 -0.04 3.93 3.96 1xryA1 ALA 187 H 0.01 0.06 0.12 -0.55 8.40 8.04 1xryA1 ALA 187 HA -0.02 0.15 0.48 -0.75 4.34 4.19 1xryA1 ALA 187 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1xryA1 GLN 188 H 0.02 -0.11 -0.14 -0.55 8.47 7.69 1xryA1 GLN 188 HA -0.00 0.10 0.36 -0.75 4.36 4.07 1xryA1 GLN 188 HB2 0.04 -0.09 -0.21 -0.04 2.15 1.84 1xryA1 GLN 188 HB3 0.01 0.07 -0.23 -0.04 2.02 1.84 1xryA1 GLN 188 HG2 0.02 0.06 -0.34 -0.04 2.40 2.09 1xryA1 GLN 188 HG3 -0.00 0.06 -0.18 -0.04 2.39 2.23 1xryA1 GLN 188 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.97 1xryA1 GLN 188 HE22 0.06 0.06 -0.04 -0.04 7.69 7.73 1xryA1 ASP 189 H 0.00 0.47 0.25 -0.55 8.40 8.58 1xryA1 ASP 189 HA 0.15 0.14 0.67 -0.75 4.63 4.84 1xryA1 ASP 189 HB2 -0.04 0.11 0.21 -0.04 2.71 2.95 1xryA1 ASP 189 HB3 -0.06 -0.04 0.05 -0.04 2.70 2.60 1xryA1 VAL 190 H -0.03 0.37 0.23 -0.55 8.24 8.25 1xryA1 VAL 190 HA -0.06 0.30 0.78 -0.75 4.13 4.40 1xryA1 VAL 190 HB -0.25 -0.02 -0.01 -0.04 2.12 1.80 1xryA1 VAL 190 HG13 -0.74 -0.01 -0.21 -0.04 0.97 -0.03 1xryA1 VAL 190 HG23 -0.77 0.01 -0.30 -0.04 0.95 -0.16 1xryA1 VAL 191 H -0.02 0.71 0.12 -0.55 8.24 8.50 1xryA1 VAL 191 HA -0.09 0.13 0.82 -0.75 4.13 4.24 1xryA1 VAL 191 HB 0.18 0.11 -0.16 -0.04 2.12 2.21 1xryA1 VAL 191 HG13 0.14 -0.04 -0.53 -0.04 0.97 0.50 1xryA1 VAL 191 HG23 0.09 -0.04 -0.59 -0.04 0.95 0.38 1xryA1 PHE 192 H -0.10 0.68 0.26 -0.55 8.34 8.63 1xryA1 PHE 192 HA -0.02 0.16 0.87 -0.75 4.62 4.88 1xryA1 PHE 192 HB2 -0.24 0.03 0.14 -0.04 3.15 3.04 1xryA1 PHE 192 HB3 -0.01 0.03 -0.05 -0.04 3.06 2.98 1xryA1 PHE 192 HD2 -0.37 0.04 -0.07 -0.04 7.28 6.84 1xryA1 PHE 192 HE2 -0.38 0.02 -0.12 -0.04 7.38 6.86 1xryA1 PHE 192 HZ -0.28 0.07 -0.23 -0.04 7.32 6.84 1xryA1 ILE 193 H 0.07 0.58 0.35 -0.55 8.25 8.70 1xryA1 ILE 193 HA 0.07 0.17 0.62 -0.75 4.18 4.29 1xryA1 ILE 193 HB -0.13 0.00 0.18 -0.04 1.89 1.90 1xryA1 ILE 193 HG12 -0.04 0.24 0.11 -0.04 1.49 1.76 1xryA1 ILE 193 HG13 -0.21 -0.07 -0.00 -0.04 1.21 0.89 1xryA1 ILE 193 HG23 -0.02 -0.05 -0.00 -0.04 0.93 0.81 1xryA1 ILE 193 HD13 -0.10 -0.02 -0.20 -0.04 0.88 0.51 1xryA1 THR 194 H 0.09 0.57 0.45 -0.55 8.28 8.84 1xryA1 THR 194 HA 0.10 0.21 0.73 -0.75 4.39 4.67 1xryA1 THR 194 HB 0.05 0.00 0.09 -0.04 4.32 4.42 1xryA1 THR 194 HG23 0.22 0.03 -0.04 -0.04 1.22 1.39 1xryA1 ASP 195 H 0.04 -0.01 0.06 -0.55 8.40 7.94 1xryA1 ASP 195 HA -0.06 0.26 0.96 -0.75 4.63 5.03 1xryA1 ASP 195 HB2 -0.02 0.08 0.04 -0.04 2.71 2.77 1xryA1 ASP 195 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 1xryA1 TYR 196 H -0.39 0.22 0.12 -0.55 8.29 7.68 1xryA1 TYR 196 HA -0.96 0.09 0.26 -0.75 4.56 3.20 1xryA1 TYR 196 HB2 -0.03 0.16 -0.23 -0.04 3.06 2.93 1xryA1 TYR 196 HB3 -0.18 -0.05 0.13 -0.04 2.98 2.84 1xryA1 TYR 196 HD2 -0.05 0.00 -0.18 -0.04 7.15 6.88 1xryA1 TYR 196 HE2 0.00 0.03 -0.14 -0.04 6.85 6.70 1xryA1 THR 197 H -0.10 0.17 -0.40 -0.55 8.28 7.40 1xryA1 THR 197 HA 0.21 0.17 0.72 -0.75 4.39 4.74 1xryA1 THR 197 HB 0.10 0.11 0.14 -0.04 4.32 4.63 1xryA1 THR 197 HG23 0.10 0.01 -0.36 -0.04 1.22 0.93 1xryA1 ASP 198 H 0.24 0.68 0.35 -0.55 8.40 9.12 1xryA1 ASP 198 HA 0.17 0.14 0.74 -0.75 4.63 4.93 1xryA1 ASP 198 HB2 0.25 0.06 0.19 -0.04 2.71 3.17 1xryA1 ASP 198 HB3 0.32 0.01 0.24 -0.04 2.70 3.24 1xryA1 SER 199 H 0.09 0.24 0.21 -0.55 8.46 8.46 1xryA1 SER 199 HA 0.04 0.08 0.42 -0.75 4.49 4.28 1xryA1 SER 199 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 1xryA1 SER 199 HB3 0.02 0.07 0.14 -0.04 3.93 4.12 1xryA1 ASN 200 H 0.09 0.11 -0.11 -0.55 8.53 8.08 1xryA1 ASN 200 HA 0.07 0.12 0.44 -0.75 4.76 4.64 1xryA1 ASN 200 HB2 0.09 -0.06 0.08 -0.04 2.88 2.95 1xryA1 ASN 200 HB3 0.08 0.16 -0.07 -0.04 2.79 2.91 1xryA1 ASN 200 HD21 0.03 0.03 0.01 -0.04 7.03 7.07 1xryA1 ASN 200 HD22 0.05 -0.01 0.04 -0.04 7.74 7.77 1xryA1 PHE 201 H 0.25 0.04 -0.22 -0.55 8.34 7.85 1xryA1 PHE 201 HA 0.07 0.15 0.41 -0.75 4.62 4.50 1xryA1 PHE 201 HB2 0.06 0.06 0.04 -0.04 3.15 3.27 1xryA1 PHE 201 HB3 0.08 0.04 0.04 -0.04 3.06 3.17 1xryA1 PHE 201 HD2 0.13 -0.04 -0.23 -0.04 7.28 7.10 1xryA1 PHE 201 HE2 0.15 0.07 -0.23 -0.04 7.38 7.32 1xryA1 PHE 201 HZ -0.43 0.02 -0.20 -0.04 7.32 6.66 1xryA1 THR 202 H 0.06 0.63 -0.09 -0.55 8.28 8.33 1xryA1 THR 202 HA -0.35 -0.02 0.35 -0.75 4.39 3.62 1xryA1 THR 202 HB -0.01 0.04 0.09 -0.04 4.32 4.41 1xryA1 THR 202 HG23 -0.08 -0.02 -0.19 -0.04 1.22 0.89 1xryA1 GLN 203 H -0.00 0.65 -0.15 -0.55 8.47 8.42 1xryA1 GLN 203 HA -0.10 -0.01 0.42 -0.75 4.36 3.91 1xryA1 GLN 203 HB2 0.03 0.14 0.14 -0.04 2.15 2.42 1xryA1 GLN 203 HB3 0.01 -0.02 -0.00 -0.04 2.02 1.96 1xryA1 GLN 203 HG2 -0.03 0.06 0.07 -0.04 2.40 2.47 1xryA1 GLN 203 HG3 -0.02 -0.02 0.00 -0.04 2.39 2.31 1xryA1 GLN 203 HE21 -0.28 -0.01 -0.06 -0.04 6.97 6.58 1xryA1 GLN 203 HE22 -0.15 -0.02 -0.04 -0.04 7.69 7.44 1xryA1 TYR 204 H 0.16 0.42 -0.39 -0.55 8.29 7.93 1xryA1 TYR 204 HA 0.01 0.03 0.42 -0.75 4.56 4.27 1xryA1 TYR 204 HB2 0.10 0.08 0.09 -0.04 3.06 3.28 1xryA1 TYR 204 HB3 0.20 0.13 0.20 -0.04 2.98 3.47 1xryA1 TYR 204 HD2 0.23 0.02 -0.10 -0.04 7.15 7.26 1xryA1 TYR 204 HE2 0.23 0.12 -0.09 -0.04 6.85 7.07 1xryA1 LEU 205 H -0.09 0.49 -0.20 -0.55 8.37 8.02 1xryA1 LEU 205 HA -0.22 0.02 0.38 -0.75 4.35 3.78 1xryA1 LEU 205 HB2 -0.52 0.19 0.11 -0.04 1.64 1.38 1xryA1 LEU 205 HB3 -0.07 -0.08 -0.04 -0.04 1.64 1.42 1xryA1 LEU 205 HG -0.35 0.21 -0.00 -0.04 1.64 1.46 1xryA1 LEU 205 HD13 -0.39 -0.04 -0.10 -0.04 0.93 0.37 1xryA1 LEU 205 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1xryA1 THR 206 H -0.45 0.40 -0.31 -0.55 8.28 7.37 1xryA1 THR 206 HA -0.63 0.01 0.41 -0.75 4.39 3.43 1xryA1 THR 206 HB -0.83 -0.04 0.04 -0.04 4.32 3.46 1xryA1 THR 206 HG23 -0.65 0.05 -0.00 -0.04 1.22 0.57 1xryA1 GLN 207 H -0.21 0.41 -0.42 -0.55 8.47 7.69 1xryA1 GLN 207 HA -0.07 0.03 0.50 -0.75 4.36 4.07 1xryA1 GLN 207 HB2 -0.18 0.28 0.18 -0.04 2.15 2.38 1xryA1 GLN 207 HB3 -0.09 -0.07 0.03 -0.04 2.02 1.85 1xryA1 GLN 207 HG2 -0.02 -0.06 0.01 -0.04 2.40 2.28 1xryA1 GLN 207 HG3 -0.05 0.20 0.05 -0.04 2.39 2.55 1xryA1 GLN 207 HE21 0.08 0.00 -0.10 -0.04 6.97 6.91 1xryA1 GLN 207 HE22 0.04 0.03 -0.24 -0.04 7.69 7.47 1xryA1 LEU 208 H -0.27 0.40 -0.15 -0.55 8.37 7.81 1xryA1 LEU 208 HA -0.08 0.01 0.40 -0.75 4.35 3.93 1xryA1 LEU 208 HB2 -0.10 0.16 0.12 -0.04 1.64 1.79 1xryA1 LEU 208 HB3 0.09 -0.06 -0.04 -0.04 1.64 1.59 1xryA1 LEU 208 HG -0.65 0.15 -0.03 -0.04 1.64 1.07 1xryA1 LEU 208 HD13 0.08 -0.02 -0.13 -0.04 0.93 0.83 1xryA1 LEU 208 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1xryA1 MET 209 H -0.10 0.39 -0.36 -0.55 8.47 7.85 1xryA1 MET 209 HA 0.03 -0.03 0.35 -0.75 4.52 4.13 1xryA1 MET 209 HB2 -0.12 0.14 0.08 -0.04 2.15 2.22 1xryA1 MET 209 HB3 0.11 0.06 -0.10 -0.04 2.03 2.05 1xryA1 MET 209 HG2 -0.01 -0.06 -0.07 -0.04 2.63 2.46 1xryA1 MET 209 HG3 -0.02 0.21 -0.00 -0.04 2.56 2.70 1xryA1 MET 209 HE3 -0.02 0.00 -0.15 -0.04 2.10 1.89 1xryA1 ASP 210 H -0.01 0.41 -0.23 -0.55 8.40 8.03 1xryA1 ASP 210 HA 0.07 0.06 0.31 -0.75 4.63 4.31 1xryA1 ASP 210 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 1xryA1 ASP 210 HB3 0.01 -0.04 -0.00 -0.04 2.70 2.62 1xryA1 GLU 211 H -0.13 0.40 -0.33 -0.55 8.60 8.00 1xryA1 GLU 211 HA -0.18 0.07 0.56 -0.75 4.29 3.98 1xryA1 GLU 211 HB2 -0.27 -0.01 0.08 -0.04 2.09 1.84 1xryA1 GLU 211 HB3 -0.51 0.04 0.15 -0.04 1.99 1.63 1xryA1 GLU 211 HG2 -0.80 -0.10 -0.05 -0.04 2.34 1.34 1xryA1 GLU 211 HG3 -1.12 0.02 -0.26 -0.04 2.34 0.94 1xryA1 TYR 212 H -0.05 0.71 0.05 -0.55 8.29 8.44 1xryA1 TYR 212 HA -0.02 0.20 0.94 -0.75 4.56 4.92 1xryA1 TYR 212 HB2 -0.03 0.07 0.02 -0.04 3.06 3.08 1xryA1 TYR 212 HB3 -0.02 -0.04 0.02 -0.04 2.98 2.89 1xryA1 TYR 212 HD2 -0.04 0.07 -0.02 -0.04 7.15 7.12 1xryA1 TYR 212 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.70 1xryA1 LEU 213 H 0.06 0.55 -0.01 -0.55 8.37 8.42 1xryA1 LEU 213 HA 0.04 0.13 0.82 -0.75 4.35 4.58 1xryA1 LEU 213 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1xryA1 LEU 213 HB3 0.00 -0.11 0.14 -0.04 1.64 1.64 1xryA1 LEU 213 HG 0.07 -0.04 -0.47 -0.04 1.64 1.15 1xryA1 LEU 213 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1xryA1 LEU 213 HD23 0.01 0.04 -0.03 -0.04 0.89 0.86 1xryA1 PRO 214 HA 0.03 0.10 0.39 -0.51 4.44 4.46 1xryA1 PRO 214 HB2 0.00 -0.06 -0.01 -0.04 2.28 2.17 1xryA1 PRO 214 HB3 -0.00 0.26 0.12 -0.04 2.02 2.35 1xryA1 PRO 214 HG2 0.01 -0.10 -0.01 -0.04 2.03 1.89 1xryA1 PRO 214 HG3 0.00 0.06 -0.02 -0.04 2.03 2.03 1xryA1 PRO 214 HD2 0.03 0.17 -0.37 -0.04 3.68 3.47 1xryA1 PRO 214 HD3 0.01 0.21 -0.53 -0.04 3.65 3.30 1xryA1 SER 215 H 0.01 0.08 -0.29 -0.55 8.46 7.71 1xryA1 SER 215 HA -0.00 0.09 0.44 -0.75 4.49 4.26 1xryA1 SER 215 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 1xryA1 SER 215 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 1xryA1 LEU 216 H 0.01 0.48 -0.31 -0.55 8.37 8.00 1xryA1 LEU 216 HA -0.01 0.06 0.74 -0.75 4.35 4.40 1xryA1 LEU 216 HB2 0.02 0.17 0.05 -0.04 1.64 1.83 1xryA1 LEU 216 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.51 1xryA1 LEU 216 HG -0.01 -0.03 -0.04 -0.04 1.64 1.53 1xryA1 LEU 216 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.76 1xryA1 LEU 216 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1xryA1 THR 217 H -0.02 0.08 0.24 -0.55 8.28 8.04 1xryA1 THR 217 HA -0.15 0.28 0.94 -0.75 4.39 4.70 1xryA1 THR 217 HB -0.10 0.01 0.06 -0.04 4.32 4.25 1xryA1 THR 217 HG23 -0.05 0.04 -0.08 -0.04 1.22 1.09 1xryA1 TYR 218 H -0.50 0.29 0.22 -0.55 8.29 7.75 1xryA1 TYR 218 HA -0.08 0.19 1.05 -0.75 4.56 4.97 1xryA1 TYR 218 HB2 0.00 0.03 0.06 -0.04 3.06 3.11 1xryA1 TYR 218 HB3 -0.02 -0.02 -0.10 -0.04 2.98 2.81 1xryA1 TYR 218 HD2 -0.06 0.02 -0.24 -0.04 7.15 6.84 1xryA1 TYR 218 HE2 0.10 0.03 -0.05 -0.04 6.85 6.89 1xryA1 GLY 219 H -0.01 0.53 0.42 -0.55 8.43 8.83 1xryA1 GLY 219 HA2 0.08 0.22 0.83 -0.51 4.01 4.64 1xryA1 GLY 219 HA3 0.06 -0.03 0.34 -0.51 4.01 3.86 1xryA1 PHE 220 H 0.27 0.24 0.22 -0.55 8.34 8.52 1xryA1 PHE 220 HA 0.19 0.25 1.01 -0.75 4.62 5.32 1xryA1 PHE 220 HB2 0.10 -0.03 0.03 -0.04 3.15 3.21 1xryA1 PHE 220 HB3 0.10 0.03 0.08 -0.04 3.06 3.23 1xryA1 PHE 220 HD2 0.12 -0.01 -0.08 -0.04 7.28 7.27 1xryA1 PHE 220 HE2 0.05 0.03 -0.12 -0.04 7.38 7.29 1xryA1 PHE 220 HZ 0.05 0.03 -0.09 -0.04 7.32 7.27 1xryA1 ASP 221 H 0.23 0.69 0.36 -0.55 8.40 9.14 1xryA1 ASP 221 HA 0.14 0.12 0.53 -0.75 4.63 4.66 1xryA1 ASP 221 HB2 0.18 0.03 -0.39 -0.04 2.71 2.48 1xryA1 ASP 221 HB3 0.16 0.02 -0.09 -0.04 2.70 2.75 1xryA1 THR 222 H 0.02 0.30 0.23 -0.55 8.28 8.29 1xryA1 THR 222 HA -0.00 0.03 1.07 -0.75 4.39 4.73 1xryA1 THR 222 HB -0.03 -0.11 0.10 -0.04 4.32 4.24 1xryA1 THR 222 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 1xryA1 CYS 223 H -0.10 0.07 0.22 -0.55 8.50 8.14 1xryA1 CYS 223 HA -0.63 0.20 0.76 -0.75 4.58 4.16 1xryA1 CYS 223 HB2 -0.24 -0.00 0.27 -0.04 2.97 2.96 1xryA1 CYS 223 HB3 -0.73 0.04 0.05 -0.04 2.97 2.29 1xryA1 GLY 224 H -0.06 -0.02 0.14 -0.55 8.43 7.93 1xryA1 GLY 224 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1xryA1 GLY 224 HA3 0.03 0.26 0.75 -0.51 4.01 4.53 1xryA1 TYR 225 H -0.14 0.11 -0.02 -0.55 8.29 7.69 1xryA1 TYR 225 HA 0.12 0.15 0.42 -0.75 4.56 4.49 1xryA1 TYR 225 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1xryA1 TYR 225 HB3 -0.01 0.22 -0.21 -0.04 2.98 2.94 1xryA1 TYR 225 HD2 -0.08 0.02 -0.50 -0.04 7.15 6.54 1xryA1 TYR 225 HE2 -0.02 0.09 -0.11 -0.04 6.85 6.78 1xryA1 ALA 226 H -0.15 0.24 0.03 -0.55 8.40 7.98 1xryA1 ALA 226 HA -0.94 0.04 0.50 -0.75 4.34 3.18 1xryA1 ALA 226 HB3 -0.56 0.03 0.10 -0.04 1.41 0.94 1xryA1 CYS 227 H -0.51 0.32 0.23 -0.55 8.50 7.99 1xryA1 CYS 227 HA -0.27 0.17 0.46 -0.75 4.58 4.19 1xryA1 CYS 227 HB2 -0.25 0.02 0.06 -0.04 2.97 2.76 1xryA1 CYS 227 HB3 -1.17 0.02 -0.01 -0.04 2.97 1.77 1xryA1 SER 228 H -0.30 0.17 -0.08 -0.55 8.46 7.71 1xryA1 SER 228 HA -0.07 0.16 0.50 -0.75 4.49 4.33 1xryA1 SER 228 HB2 0.09 0.16 -0.31 -0.04 3.95 3.85 1xryA1 SER 228 HB3 0.37 -0.03 -0.07 -0.04 3.93 4.15 1xryA1 ASP 229 H 0.06 0.17 0.08 -0.55 8.40 8.16 1xryA1 ASP 229 HA -0.19 0.08 0.28 -0.75 4.63 4.04 1xryA1 ASP 229 HB2 0.13 0.07 -0.05 -0.04 2.71 2.82 1xryA1 ASP 229 HB3 -0.43 0.07 -0.01 -0.04 2.70 2.30 1xryA1 HIS 230 H 0.37 0.08 -0.40 -0.55 8.41 7.91 1xryA1 HIS 230 HA 0.34 0.12 0.34 -0.75 4.63 4.67 1xryA1 HIS 230 HB2 0.18 0.10 -0.07 -0.04 3.26 3.43 1xryA1 HIS 230 HB3 0.15 0.04 -0.02 -0.04 3.20 3.33 1xryA1 HIS 230 HD2 0.08 0.31 -0.27 -0.04 6.97 7.05 1xryA1 HIS 230 HE1 -0.12 -0.07 -0.05 -0.04 7.75 7.47 1xryA1 ALA 231 H -0.70 0.35 -0.22 -0.55 8.40 7.29 1xryA1 ALA 231 HA -0.03 0.14 0.40 -0.75 4.34 4.10 1xryA1 ALA 231 HB3 -0.54 -0.00 0.05 -0.04 1.41 0.87 1xryA1 SER 232 H -0.17 0.19 -0.36 -0.55 8.46 7.58 1xryA1 SER 232 HA -0.16 0.08 0.35 -0.75 4.49 4.01 1xryA1 SER 232 HB2 -0.46 0.11 -0.04 -0.04 3.95 3.52 1xryA1 SER 232 HB3 -0.47 0.10 -0.33 -0.04 3.93 3.19 1xryA1 TRP 233 H 0.13 0.24 -0.22 -0.55 7.97 7.57 1xryA1 TRP 233 HA 0.18 0.10 0.44 -0.75 4.62 4.59 1xryA1 TRP 233 HB2 0.17 0.06 0.06 -0.04 3.23 3.48 1xryA1 TRP 233 HB3 0.20 0.07 -0.14 -0.04 3.23 3.32 1xryA1 TRP 233 HD1 0.05 -0.02 -0.15 -0.04 7.22 7.07 1xryA1 TRP 233 HE1 0.14 -0.10 -0.16 -0.04 10.20 10.03 1xryA1 TRP 233 HE3 0.10 0.05 -0.07 -0.04 7.59 7.62 1xryA1 TRP 233 HZ2 -0.05 -0.06 -0.18 -0.04 7.44 7.11 1xryA1 TRP 233 HZ3 -0.26 0.09 -0.09 -0.04 7.13 6.83 1xryA1 TRP 233 HH2 -0.83 0.05 -0.20 -0.04 7.19 6.18 1xryA1 HIS 234 H 0.38 0.47 -0.11 -0.55 8.41 8.60 1xryA1 HIS 234 HA 0.22 0.25 0.38 -0.75 4.63 4.73 1xryA1 HIS 234 HB2 0.25 0.18 0.06 -0.04 3.26 3.71 1xryA1 HIS 234 HB3 0.21 -0.01 0.17 -0.04 3.20 3.53 1xryA1 HIS 234 HD2 0.16 0.00 -0.15 -0.04 6.97 6.94 1xryA1 HIS 234 HE1 0.04 0.03 -0.15 -0.04 7.75 7.62 1xryA1 ASN 235 H 0.17 0.63 -0.09 -0.55 8.53 8.70 1xryA1 ASN 235 HA 0.01 0.02 0.40 -0.75 4.76 4.44 1xryA1 ASN 235 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 1xryA1 ASN 235 HB3 0.02 -0.02 0.06 -0.04 2.79 2.80 1xryA1 ASN 235 HD21 0.08 -0.13 -0.04 -0.04 7.03 6.90 1xryA1 ASN 235 HD22 -0.01 -0.00 -0.07 -0.04 7.74 7.62 1xryA1 ALA 236 H 0.04 0.23 -0.68 -0.55 8.40 7.44 1xryA1 ALA 236 HA -0.08 0.07 0.59 -0.75 4.34 4.17 1xryA1 ALA 236 HB3 0.05 0.01 0.03 -0.04 1.41 1.45 1xryA1 GLY 237 H -0.09 0.39 -0.41 -0.55 8.43 7.78 1xryA1 GLY 237 HA2 -0.15 -0.03 0.25 -0.51 4.01 3.56 1xryA1 GLY 237 HA3 -0.22 0.10 0.61 -0.51 4.01 3.98 1xryA1 TYR 238 H 0.16 0.46 0.05 -0.55 8.29 8.41 1xryA1 TYR 238 HA 0.10 0.28 0.87 -0.75 4.56 5.05 1xryA1 TYR 238 HB2 0.39 -0.10 -0.11 -0.04 3.06 3.20 1xryA1 TYR 238 HB3 0.17 0.06 -0.11 -0.04 2.98 3.06 1xryA1 TYR 238 HD2 0.31 0.05 -0.02 -0.04 7.15 7.45 1xryA1 TYR 238 HE2 0.19 0.01 0.00 -0.04 6.85 7.01 1xryA1 PRO 239 HA 0.23 -0.08 0.51 -0.51 4.44 4.59 1xryA1 PRO 239 HB2 -0.08 0.05 0.21 -0.04 2.28 2.43 1xryA1 PRO 239 HB3 0.10 -0.14 0.14 -0.04 2.02 2.08 1xryA1 PRO 239 HG2 0.02 0.22 0.17 -0.04 2.03 2.40 1xryA1 PRO 239 HG3 0.08 -0.03 0.08 -0.04 2.03 2.11 1xryA1 PRO 239 HD2 0.13 0.21 0.02 -0.04 3.68 4.01 1xryA1 PRO 239 HD3 0.22 0.22 0.25 -0.04 3.65 4.30 1xryA1 ALA 240 H 0.37 0.05 0.30 -0.55 8.40 8.58 1xryA1 ALA 240 HA 0.40 0.33 1.07 -0.75 4.34 5.38 1xryA1 ALA 240 HB3 0.40 -0.01 0.03 -0.04 1.41 1.79 1xryA1 ALA 241 H 0.23 0.58 0.44 -0.55 8.40 9.11 1xryA1 ALA 241 HA 0.01 0.11 0.71 -0.75 4.34 4.42 1xryA1 ALA 241 HB3 -0.56 0.01 -0.10 -0.04 1.41 0.73 1xryA1 MET 242 H -0.01 0.22 0.11 -0.55 8.47 8.24 1xryA1 MET 242 HA -0.02 0.33 0.90 -0.75 4.52 4.98 1xryA1 MET 242 HB2 -0.38 -0.05 -0.13 -0.04 2.15 1.55 1xryA1 MET 242 HB3 -0.35 -0.06 0.13 -0.04 2.03 1.71 1xryA1 MET 242 HG2 -0.02 0.03 -0.36 -0.04 2.63 2.25 1xryA1 MET 242 HG3 -0.00 0.23 -0.00 -0.04 2.56 2.74 1xryA1 MET 242 HE3 -0.06 0.04 -0.03 -0.04 2.10 2.01 1xryA1 PRO 243 HA -0.41 0.06 0.58 -0.51 4.44 4.16 1xryA1 PRO 243 HB2 -0.16 0.05 -0.03 -0.04 2.28 2.10 1xryA1 PRO 243 HB3 -0.46 0.02 -0.01 -0.04 2.02 1.54 1xryA1 PRO 243 HG2 0.17 0.00 0.14 -0.04 2.03 2.30 1xryA1 PRO 243 HG3 0.02 0.06 0.01 -0.04 2.03 2.09 1xryA1 PRO 243 HD2 0.03 0.40 0.30 -0.04 3.68 4.36 1xryA1 PRO 243 HD3 -0.01 0.06 -0.01 -0.04 3.65 3.65 1xryA1 PHE 244 H 0.05 0.99 0.38 -0.55 8.34 9.21 1xryA1 PHE 244 HA -0.11 0.19 0.90 -0.75 4.62 4.85 1xryA1 PHE 244 HB2 -0.03 -0.04 0.00 -0.04 3.15 3.05 1xryA1 PHE 244 HB3 0.01 0.08 0.08 -0.04 3.06 3.19 1xryA1 PHE 244 HD2 0.01 0.30 0.03 -0.04 7.28 7.59 1xryA1 PHE 244 HE2 0.01 0.05 -0.04 -0.04 7.38 7.35 1xryA1 PHE 244 HZ -0.09 -0.04 -0.00 -0.04 7.32 7.15 1xryA1 GLU 245 H -1.17 0.31 0.23 -0.55 8.60 7.42 1xryA1 GLU 245 HA -0.07 0.13 0.30 -0.75 4.29 3.89 1xryA1 GLU 245 HB2 -0.03 0.01 -0.04 -0.04 2.09 1.99 1xryA1 GLU 245 HB3 -0.51 0.03 -0.13 -0.04 1.99 1.34 1xryA1 GLU 245 HG2 -1.41 -0.01 0.04 -0.04 2.34 0.92 1xryA1 GLU 245 HG3 -0.28 0.08 -0.25 -0.04 2.34 1.85 1xryA1 SER 246 H -0.24 0.14 -0.38 -0.55 8.46 7.43 1xryA1 SER 246 HA 0.10 0.15 0.23 -0.75 4.49 4.21 1xryA1 SER 246 HB2 0.07 -0.14 -0.00 -0.04 3.95 3.83 1xryA1 SER 246 HB3 0.01 0.10 -0.25 -0.04 3.93 3.75 1xryA1 LYS 247 H 0.13 0.13 -0.03 -0.55 8.42 8.10 1xryA1 LYS 247 HA 0.22 0.10 0.37 -0.75 4.32 4.26 1xryA1 LYS 247 HB2 0.13 0.03 0.04 -0.04 1.87 2.03 1xryA1 LYS 247 HB3 0.17 -0.04 0.01 -0.04 1.79 1.89 1xryA1 LYS 247 HG2 0.11 -0.04 -0.02 -0.04 1.46 1.46 1xryA1 LYS 247 HG3 0.10 0.06 0.02 -0.04 1.46 1.59 1xryA1 LYS 247 HD2 0.14 -0.00 0.05 -0.04 1.69 1.84 1xryA1 LYS 247 HD3 0.15 0.00 -0.05 -0.04 1.68 1.74 1xryA1 LYS 247 HE2 0.10 -0.06 -0.02 -0.04 2.99 2.97 1xryA1 LYS 247 HE3 0.09 0.02 0.02 -0.04 2.99 3.08 1xryA1 PHE 248 H 0.34 0.15 0.12 -0.55 8.34 8.40 1xryA1 PHE 248 HA 0.23 0.08 0.28 -0.75 4.62 4.45 1xryA1 PHE 248 HB2 0.04 0.01 0.13 -0.04 3.15 3.29 1xryA1 PHE 248 HB3 0.10 -0.02 0.14 -0.04 3.06 3.23 1xryA1 PHE 248 HD2 -0.03 -0.05 -0.10 -0.04 7.28 7.06 1xryA1 PHE 248 HE2 0.01 -0.04 0.01 -0.04 7.38 7.32 1xryA1 PHE 248 HZ 0.16 -0.01 0.01 -0.04 7.32 7.44 1xryA1 ASN 249 H 0.26 0.02 -0.30 -0.55 8.53 7.97 1xryA1 ASN 249 HA 0.14 0.16 0.48 -0.75 4.76 4.79 1xryA1 ASN 249 HB2 0.10 0.06 0.10 -0.04 2.88 3.10 1xryA1 ASN 249 HB3 0.19 -0.03 0.05 -0.04 2.79 2.96 1xryA1 ASN 249 HD21 0.06 0.00 -0.07 -0.04 7.03 6.98 1xryA1 ASN 249 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 1xryA1 ASP 250 H 0.15 0.37 -0.49 -0.55 8.40 7.88 1xryA1 ASP 250 HA -0.01 0.28 0.89 -0.75 4.63 5.04 1xryA1 ASP 250 HB2 0.10 -0.17 -0.16 -0.04 2.71 2.44 1xryA1 ASP 250 HB3 0.06 0.17 0.06 -0.04 2.70 2.95 1xryA1 TYR 251 H 0.09 0.24 -0.33 -0.55 8.29 7.74 1xryA1 TYR 251 HA 0.09 -0.03 0.24 -0.75 4.56 4.10 1xryA1 TYR 251 HB2 0.15 -0.13 0.03 -0.04 3.06 3.07 1xryA1 TYR 251 HB3 0.18 0.04 0.01 -0.04 2.98 3.16 1xryA1 TYR 251 HD2 -0.28 0.34 -0.08 -0.04 7.15 7.08 1xryA1 TYR 251 HE2 -0.25 -0.00 -0.06 -0.04 6.85 6.49 1xryA1 ASN 252 H 0.04 -0.00 0.08 -0.55 8.53 8.10 1xryA1 ASN 252 HA -1.30 0.18 0.38 -0.75 4.76 3.27 1xryA1 ASN 252 HB2 -0.31 -0.01 0.12 -0.04 2.88 2.64 1xryA1 ASN 252 HB3 -0.12 -0.10 0.12 -0.04 2.79 2.66 1xryA1 ASN 252 HD21 -0.12 0.09 -0.14 -0.04 7.03 6.81 1xryA1 ASN 252 HD22 -0.10 -0.12 -0.07 -0.04 7.74 7.41 1xryA1 PRO 253 HA -0.29 0.12 0.45 -0.51 4.44 4.22 1xryA1 PRO 253 HB2 -0.14 -0.01 0.07 -0.04 2.28 2.16 1xryA1 PRO 253 HB3 -0.23 0.09 0.11 -0.04 2.02 1.96 1xryA1 PRO 253 HG2 -0.17 -0.02 0.02 -0.04 2.03 1.82 1xryA1 PRO 253 HG3 -0.12 0.07 0.06 -0.04 2.03 2.00 1xryA1 PRO 253 HD2 -0.70 0.01 0.21 -0.04 3.68 3.16 1xryA1 PRO 253 HD3 -0.31 0.34 0.13 -0.04 3.65 3.77 1xryA1 ARG 254 H -0.20 0.02 -0.45 -0.55 8.46 7.28 1xryA1 ARG 254 HA -0.04 0.26 0.73 -0.75 4.34 4.53 1xryA1 ARG 254 HB2 -0.09 -0.03 -0.11 -0.04 1.90 1.62 1xryA1 ARG 254 HB3 -0.04 -0.15 -0.22 -0.04 1.80 1.36 1xryA1 ARG 254 HG2 -0.05 0.04 -0.11 -0.04 1.67 1.51 1xryA1 ARG 254 HG3 -0.11 0.00 -0.11 -0.04 1.67 1.42 1xryA1 ARG 254 HD2 -0.05 0.04 0.03 -0.04 3.22 3.20 1xryA1 ARG 254 HD3 -0.03 0.00 0.01 -0.04 3.22 3.17 1xryA1 ILE 255 H -0.03 0.35 -0.26 -0.55 8.25 7.77 1xryA1 ILE 255 HA 0.03 -0.11 0.45 -0.75 4.18 3.80 1xryA1 ILE 255 HB -0.05 -0.07 0.08 -0.04 1.89 1.81 1xryA1 ILE 255 HG12 0.12 0.26 0.00 -0.04 1.49 1.83 1xryA1 ILE 255 HG13 -0.24 0.04 -0.25 -0.04 1.21 0.72 1xryA1 ILE 255 HG23 0.00 -0.01 0.03 -0.04 0.93 0.91 1xryA1 ILE 255 HD13 -0.37 -0.02 -0.06 -0.04 0.88 0.39 1xryA1 HIS 256 H 0.24 0.03 0.29 -0.55 8.41 8.42 1xryA1 HIS 256 HA 0.01 0.32 0.55 -0.75 4.63 4.76 1xryA1 HIS 256 HB2 0.03 0.31 0.02 -0.04 3.26 3.57 1xryA1 HIS 256 HB3 0.00 -0.08 0.10 -0.04 3.20 3.17 1xryA1 HIS 256 HD2 0.04 -0.05 0.09 -0.04 6.97 7.01 1xryA1 HIS 256 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 1xryA1 THR 257 H 0.07 0.18 -0.02 -0.55 8.28 7.96 1xryA1 THR 257 HA 0.05 0.24 0.87 -0.75 4.39 4.80 1xryA1 THR 257 HB 0.02 -0.08 0.21 -0.04 4.32 4.44 1xryA1 THR 257 HG23 0.04 0.09 -0.17 -0.04 1.22 1.13 1xryA1 THR 258 H 0.02 0.20 0.21 -0.55 8.28 8.17 1xryA1 THR 258 HA 0.01 0.24 0.57 -0.75 4.39 4.46 1xryA1 THR 258 HB 0.01 0.03 0.17 -0.04 4.32 4.48 1xryA1 THR 258 HG23 0.01 0.09 0.18 -0.04 1.22 1.47 1xryA1 GLN 259 H 0.01 0.04 -0.40 -0.55 8.47 7.57 1xryA1 GLN 259 HA 0.00 0.22 0.71 -0.75 4.36 4.53 1xryA1 GLN 259 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 1xryA1 GLN 259 HB3 -0.01 -0.00 0.15 -0.04 2.02 2.11 1xryA1 GLN 259 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.27 1xryA1 GLN 259 HG3 -0.01 0.05 0.01 -0.04 2.39 2.40 1xryA1 GLN 259 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1xryA1 GLN 259 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 1xryA1 ASP 260 H 0.01 0.37 -0.35 -0.55 8.40 7.89 1xryA1 ASP 260 HA -0.01 0.10 0.46 -0.75 4.63 4.43 1xryA1 ASP 260 HB2 0.03 0.24 0.10 -0.04 2.71 3.04 1xryA1 ASP 260 HB3 0.03 -0.02 0.27 -0.04 2.70 2.94 1xryA1 THR 261 H -0.00 0.50 0.06 -0.55 8.28 8.29 1xryA1 THR 261 HA 0.01 0.22 0.85 -0.75 4.39 4.72 1xryA1 THR 261 HB 0.00 -0.05 0.08 -0.04 4.32 4.31 1xryA1 THR 261 HG23 0.00 0.04 -0.23 -0.04 1.22 0.99 1xryA1 LEU 262 H 0.01 0.29 0.08 -0.55 8.37 8.20 1xryA1 LEU 262 HA 0.02 0.02 0.30 -0.75 4.35 3.93 1xryA1 LEU 262 HB2 0.01 0.05 0.01 -0.04 1.64 1.68 1xryA1 LEU 262 HB3 0.01 0.03 0.08 -0.04 1.64 1.72 1xryA1 LEU 262 HG 0.02 -0.00 -0.24 -0.04 1.64 1.38 1xryA1 LEU 262 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.84 1xryA1 LEU 262 HD23 0.02 0.03 0.01 -0.04 0.89 0.90 1xryA1 ALA 263 H 0.01 0.10 -0.16 -0.55 8.40 7.81 1xryA1 ALA 263 HA 0.02 0.08 0.33 -0.75 4.34 4.02 1xryA1 ALA 263 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1xryA1 ASN 264 H 0.02 0.05 -0.50 -0.55 8.53 7.54 1xryA1 ASN 264 HA 0.03 0.21 0.66 -0.75 4.76 4.91 1xryA1 ASN 264 HB2 -0.00 -0.07 0.14 -0.04 2.88 2.91 1xryA1 ASN 264 HB3 -0.01 -0.03 0.17 -0.04 2.79 2.88 1xryA1 ASN 264 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1xryA1 ASN 264 HD22 -0.00 0.26 0.17 -0.04 7.74 8.12 1xryA1 SER 265 H 0.05 0.34 -0.51 -0.55 8.46 7.80 1xryA1 SER 265 HA 0.27 0.10 0.87 -0.75 4.49 4.98 1xryA1 SER 265 HB2 0.11 0.17 -0.00 -0.04 3.95 4.19 1xryA1 SER 265 HB3 0.06 -0.15 -0.10 -0.04 3.93 3.71 1xryA1 ASP 266 H 0.06 0.08 0.11 -0.55 8.40 8.10 1xryA1 ASP 266 HA 0.02 0.26 0.78 -0.75 4.63 4.94 1xryA1 ASP 266 HB2 0.00 0.16 -0.02 -0.04 2.71 2.81 1xryA1 ASP 266 HB3 0.06 -0.09 0.23 -0.04 2.70 2.86 1xryA1 PRO 267 HA 0.02 0.03 0.34 -0.51 4.44 4.32 1xryA1 PRO 267 HB2 0.01 0.04 -0.03 -0.04 2.28 2.26 1xryA1 PRO 267 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1xryA1 PRO 267 HG2 0.01 0.09 0.07 -0.04 2.03 2.17 1xryA1 PRO 267 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 1xryA1 PRO 267 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 1xryA1 PRO 267 HD3 0.02 0.31 -0.08 -0.04 3.65 3.86 1xryA1 THR 268 H 0.02 0.06 -0.33 -0.55 8.28 7.48 1xryA1 THR 268 HA 0.02 0.21 0.59 -0.75 4.39 4.47 1xryA1 THR 268 HB 0.02 0.07 0.08 -0.04 4.32 4.45 1xryA1 THR 268 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 1xryA1 GLY 269 H 0.04 0.41 -0.21 -0.55 8.43 8.13 1xryA1 GLY 269 HA2 0.06 -0.00 0.35 -0.51 4.01 3.91 1xryA1 GLY 269 HA3 0.04 0.17 0.38 -0.51 4.01 4.09 1xryA1 SER 270 H 0.05 0.04 -0.43 -0.55 8.46 7.57 1xryA1 SER 270 HA 0.04 0.14 0.35 -0.75 4.49 4.27 1xryA1 SER 270 HB2 0.04 0.09 0.03 -0.04 3.95 4.07 1xryA1 SER 270 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 1xryA1 HIS 271 H 0.15 0.01 -0.17 -0.55 8.41 7.85 1xryA1 HIS 271 HA 0.06 0.19 0.51 -0.75 4.63 4.63 1xryA1 HIS 271 HB2 0.01 -0.01 0.02 -0.04 3.26 3.24 1xryA1 HIS 271 HB3 0.03 -0.11 0.03 -0.04 3.20 3.12 1xryA1 HIS 271 HD2 -0.03 -0.39 -0.55 -0.04 6.97 5.95 1xryA1 HIS 271 HE1 0.05 0.17 0.16 -0.04 7.75 8.08 1xryA1 ALA 272 H 0.12 -0.03 -0.11 -0.55 8.40 7.84 1xryA1 ALA 272 HA 0.09 0.16 0.34 -0.75 4.34 4.18 1xryA1 ALA 272 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.40 1xryA1 LYS 273 H 0.07 0.34 -0.53 -0.55 8.42 7.74 1xryA1 LYS 273 HA 0.05 -0.02 0.33 -0.75 4.32 3.92 1xryA1 LYS 273 HB2 0.04 0.01 0.07 -0.04 1.87 1.94 1xryA1 LYS 273 HB3 0.03 0.23 0.09 -0.04 1.79 2.10 1xryA1 LYS 273 HG2 0.01 0.02 -0.22 -0.04 1.46 1.23 1xryA1 LYS 273 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.33 1xryA1 LYS 273 HD2 0.02 -0.12 -0.02 -0.04 1.69 1.53 1xryA1 LYS 273 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1xryA1 LYS 273 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1xryA1 LYS 273 HE3 0.02 0.17 -0.03 -0.04 2.99 3.11 1xryA1 LYS 274 H -0.00 0.48 -0.25 -0.55 8.42 8.09 1xryA1 LYS 274 HA -0.09 0.06 0.40 -0.75 4.32 3.94 1xryA1 LYS 274 HB2 -0.40 0.10 0.11 -0.04 1.87 1.64 1xryA1 LYS 274 HB3 -0.31 -0.04 -0.01 -0.04 1.79 1.39 1xryA1 LYS 274 HG2 -0.07 -0.03 0.04 -0.04 1.46 1.36 1xryA1 LYS 274 HG3 -0.03 0.16 0.19 -0.04 1.46 1.73 1xryA1 LYS 274 HD2 -0.14 0.05 0.12 -0.04 1.69 1.68 1xryA1 LYS 274 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.50 1xryA1 LYS 274 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1xryA1 LYS 274 HE3 0.10 0.04 -0.07 -0.04 2.99 3.02 1xryA1 PHE 275 H 0.14 0.32 -0.14 -0.55 8.34 8.10 1xryA1 PHE 275 HA -0.08 0.04 0.40 -0.75 4.62 4.23 1xryA1 PHE 275 HB2 -0.08 0.08 0.09 -0.04 3.15 3.20 1xryA1 PHE 275 HB3 -0.06 -0.05 -0.00 -0.04 3.06 2.91 1xryA1 PHE 275 HD2 -0.22 0.09 -0.01 -0.04 7.28 7.11 1xryA1 PHE 275 HE2 -0.62 -0.03 -0.29 -0.04 7.38 6.40 1xryA1 PHE 275 HZ -0.24 0.20 -0.13 -0.04 7.32 7.11 1xryA1 THR 276 H 0.09 0.44 -0.29 -0.55 8.28 7.98 1xryA1 THR 276 HA 0.08 0.02 0.41 -0.75 4.39 4.15 1xryA1 THR 276 HB 0.04 0.15 0.10 -0.04 4.32 4.57 1xryA1 THR 276 HG23 0.04 0.04 -0.08 -0.04 1.22 1.18 1xryA1 GLN 277 H 0.01 0.60 -0.10 -0.55 8.47 8.43 1xryA1 GLN 277 HA 0.01 0.04 0.44 -0.75 4.36 4.09 1xryA1 GLN 277 HB2 -0.03 0.10 0.15 -0.04 2.15 2.33 1xryA1 GLN 277 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.94 1xryA1 GLN 277 HG2 0.00 0.04 0.07 -0.04 2.40 2.48 1xryA1 GLN 277 HG3 0.01 0.07 0.08 -0.04 2.39 2.50 1xryA1 GLN 277 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.84 1xryA1 GLN 277 HE22 0.01 0.21 0.01 -0.04 7.69 7.88 1xryA1 LEU 278 H -0.03 0.49 -0.24 -0.55 8.37 8.03 1xryA1 LEU 278 HA 0.01 0.03 0.37 -0.75 4.35 4.01 1xryA1 LEU 278 HB2 -0.10 0.04 0.03 -0.04 1.64 1.58 1xryA1 LEU 278 HB3 -0.06 0.07 0.11 -0.04 1.64 1.73 1xryA1 LEU 278 HG 0.02 -0.02 -0.29 -0.04 1.64 1.32 1xryA1 LEU 278 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 1xryA1 LEU 278 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1xryA1 GLY 279 H 0.06 0.54 -0.26 -0.55 8.43 8.23 1xryA1 GLY 279 HA2 0.18 -0.03 0.33 -0.51 4.01 3.97 1xryA1 GLY 279 HA3 0.13 0.06 0.27 -0.51 4.01 3.97 1xryA1 LEU 280 H 0.06 0.52 -0.28 -0.55 8.37 8.12 1xryA1 LEU 280 HA 0.05 0.02 0.43 -0.75 4.35 4.10 1xryA1 LEU 280 HB2 0.03 0.04 0.08 -0.04 1.64 1.75 1xryA1 LEU 280 HB3 0.00 0.11 0.13 -0.04 1.64 1.84 1xryA1 LEU 280 HG 0.01 -0.05 -0.22 -0.04 1.64 1.35 1xryA1 LEU 280 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 1xryA1 LEU 280 HD23 0.06 0.00 -0.15 -0.04 0.89 0.75 1xryA1 ALA 281 H -0.01 0.61 -0.09 -0.55 8.40 8.37 1xryA1 ALA 281 HA -0.21 -0.03 0.38 -0.75 4.34 3.73 1xryA1 ALA 281 HB3 -0.11 0.03 0.06 -0.04 1.41 1.35 1xryA1 TYR 282 H 0.19 0.57 -0.30 -0.55 8.29 8.20 1xryA1 TYR 282 HA 0.15 -0.03 0.39 -0.75 4.56 4.31 1xryA1 TYR 282 HB2 0.15 -0.05 0.03 -0.04 3.06 3.14 1xryA1 TYR 282 HB3 0.09 0.15 0.14 -0.04 2.98 3.32 1xryA1 TYR 282 HD2 0.26 0.04 -0.04 -0.04 7.15 7.37 1xryA1 TYR 282 HE2 0.07 0.01 -0.14 -0.04 6.85 6.75 1xryA1 ALA 283 H 0.10 0.61 -0.11 -0.55 8.40 8.46 1xryA1 ALA 283 HA -0.35 -0.01 0.28 -0.75 4.34 3.51 1xryA1 ALA 283 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1xryA1 ILE 284 H -0.11 0.63 -0.17 -0.55 8.25 8.04 1xryA1 ILE 284 HA -0.20 0.05 0.37 -0.75 4.18 3.64 1xryA1 ILE 284 HB -0.20 0.02 0.12 -0.04 1.89 1.79 1xryA1 ILE 284 HG12 -0.55 -0.01 -0.05 -0.04 1.49 0.83 1xryA1 ILE 284 HG13 -0.23 0.13 0.03 -0.04 1.21 1.11 1xryA1 ILE 284 HG23 -0.29 -0.03 -0.13 -0.04 0.93 0.44 1xryA1 ILE 284 HD13 -0.16 -0.03 -0.16 -0.04 0.88 0.49 1xryA1 GLU 285 H -0.03 0.68 -0.02 -0.55 8.60 8.67 1xryA1 GLU 285 HA 0.03 -0.06 0.41 -0.75 4.29 3.91 1xryA1 GLU 285 HB2 0.16 0.12 0.16 -0.04 2.09 2.49 1xryA1 GLU 285 HB3 0.20 0.02 -0.06 -0.04 1.99 2.12 1xryA1 GLU 285 HG2 0.03 0.03 0.08 -0.04 2.34 2.44 1xryA1 GLU 285 HG3 0.21 -0.00 -0.01 -0.04 2.34 2.50 1xryA1 MET 286 H -0.04 0.62 0.01 -0.55 8.47 8.51 1xryA1 MET 286 HA -0.05 0.03 0.41 -0.75 4.52 4.16 1xryA1 MET 286 HB2 -0.45 0.17 0.03 -0.04 2.15 1.86 1xryA1 MET 286 HB3 -0.22 -0.04 -0.04 -0.04 2.03 1.70 1xryA1 MET 286 HG2 0.22 -0.03 0.01 -0.04 2.63 2.79 1xryA1 MET 286 HG3 0.12 -0.07 -0.05 -0.04 2.56 2.52 1xryA1 MET 286 HE3 -0.22 -0.01 -0.09 -0.04 2.10 1.74 1xryA1 GLY 287 H -0.05 0.46 -0.38 -0.55 8.43 7.91 1xryA1 GLY 287 HA2 -0.08 0.05 0.50 -0.51 4.01 3.96 1xryA1 GLY 287 HA3 0.08 0.13 0.33 -0.51 4.01 4.04 1xryA1 SER 288 H 0.04 0.42 -0.26 -0.55 8.46 8.11 1xryA1 SER 288 HA -0.01 -0.06 0.79 -0.75 4.49 4.45 1xryA1 SER 288 HB2 0.03 0.06 0.13 -0.04 3.95 4.12 1xryA1 SER 288 HB3 0.02 -0.09 0.17 -0.04 3.93 3.99 1xryA1 ALA 289 H -0.04 0.26 -0.39 -0.55 8.40 7.69 1xryA1 ALA 289 HA -0.03 0.11 0.85 -0.75 4.34 4.51 1xryA1 ALA 289 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1xryA1 THR 290 H -0.04 0.24 0.18 -0.55 8.28 8.11 1xryA1 THR 290 HA -0.06 0.19 0.75 -0.75 4.39 4.51 1xryA1 THR 290 HB -0.05 -0.02 -0.03 -0.04 4.32 4.18 1xryA1 THR 290 HG23 -0.07 0.02 -0.30 -0.04 1.22 0.82 1xryA1 GLY 291 H -0.04 0.18 0.04 -0.55 8.43 8.06 1xryA1 GLY 291 HA2 -0.02 0.04 0.17 -0.51 4.01 3.68 1xryA1 GLY 291 HA3 -0.03 0.26 0.78 -0.51 4.01 4.51