============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 4 1.000 30.171 23.841 15.058 -99.200 -91.000 PHE 24 1.000 -12.541 34.656 28.826 -99.200 -91.000 TYR 29 0.840 -17.397 34.659 20.228 -99.200 -91.000 TYR 39 0.840 -14.176 31.982 17.270 -99.200 -91.000 HIS 61 0.900 14.036 15.119 10.373 -99.200 -91.000 TYR 71 0.840 1.930 25.710 22.155 -99.200 -91.000 TYR 72 0.840 7.079 32.744 21.087 -99.200 -91.000 PHE 82 1.000 -9.267 32.888 25.032 -99.200 -91.000 PHE 84 1.000 -5.168 43.289 28.507 -99.200 -91.000 PHE 93 1.000 0.123 26.837 30.170 -99.200 -91.000 TRP 95 1.040 6.790 24.550 30.573 -99.200 -91.000 TRP6 95 1.020 7.528 23.750 28.463 -99.200 -91.000 PHE 99 1.000 20.680 24.430 30.448 -99.200 -91.000 PHE 105 1.000 18.106 13.573 50.742 -99.200 -91.000 TYR 118 0.840 6.762 28.416 33.770 -99.200 -91.000 PHE 125 1.000 15.933 26.701 27.271 -99.200 -91.000 HIS 152 0.900 17.376 26.302 11.811 -99.200 -91.000 TYR 153 0.840 25.062 26.898 15.455 -99.200 -91.000 PHE 155 1.000 14.323 30.980 16.225 -99.200 -91.000 PHE 160 1.000 18.965 29.588 23.832 -99.200 -91.000 HIS 162 0.900 11.454 38.348 22.580 -99.200 -91.000 PHE 199 1.000 27.380 33.834 8.124 -99.200 -91.000 PHE 200 1.000 37.680 30.130 10.446 -99.200 -91.000 TYR 223 0.840 30.523 37.634 18.216 -99.200 -91.000 PHE 224 1.000 33.346 29.867 19.760 -99.200 -91.000 PHE 228 1.000 37.424 31.884 28.314 -99.200 -91.000 TYR 233 0.840 35.087 33.707 38.561 -99.200 -91.000 PHE 242 1.000 35.646 27.412 31.672 -99.200 -91.000 HIS 249 0.900 39.474 33.450 23.626 -99.200 -91.000 TYR 258 0.840 47.586 28.572 8.599 -99.200 -91.000 HIS 259 0.900 43.057 31.475 7.409 -99.200 -91.000 PHE 270 1.000 59.828 36.261 3.031 -99.200 -91.000 HIS 279 0.900 49.548 34.749 19.756 -99.200 -91.000 TYR 291 0.840 40.605 23.566 27.649 -99.200 -91.000 TYR 294 0.840 36.105 18.548 27.439 -99.200 -91.000 PHE 300 1.000 44.931 25.830 12.989 -99.200 -91.000 PHE 317 1.000 71.184 28.588 2.599 -99.200 -91.000 TYR 319 0.840 63.496 34.982 2.057 -99.200 -91.000 HIS 320 0.900 70.599 35.819 7.030 -99.200 -91.000 PHE 351 1.000 0.085 32.705 13.813 -99.200 -91.000 PHE 355 1.000 -8.454 30.081 19.551 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oewA1 MET 1 HA 0.04 -0.01 0.19 -0.75 4.52 3.99 2oewA1 MET 1 HB2 0.04 0.02 0.10 -0.04 2.15 2.26 2oewA1 MET 1 HB3 0.04 0.00 0.09 -0.04 2.03 2.12 2oewA1 MET 1 HG2 0.09 0.06 0.07 -0.04 2.63 2.81 2oewA1 MET 1 HG3 0.06 -0.35 0.17 -0.04 2.56 2.40 2oewA1 MET 1 HE3 -0.02 0.01 0.05 -0.04 2.10 2.10 2oewA1 ALA 2 H 0.08 -0.11 0.16 -0.55 8.40 7.98 2oewA1 ALA 2 HA 0.11 0.16 0.52 -0.75 4.34 4.37 2oewA1 ALA 2 HB3 0.06 0.04 -0.04 -0.04 1.41 1.43 2oewA1 THR 3 H 0.06 -0.03 0.14 -0.55 8.28 7.90 2oewA1 THR 3 HA 0.04 0.24 0.10 -0.75 4.39 4.02 2oewA1 THR 3 HB -0.08 0.08 0.20 -0.04 4.32 4.48 2oewA1 THR 3 HG23 -0.01 -0.03 0.13 -0.04 1.22 1.27 2oewA1 PHE 4 H 0.32 0.22 -0.12 -0.55 8.34 8.21 2oewA1 PHE 4 HA 0.07 0.12 0.93 -0.75 4.62 4.98 2oewA1 PHE 4 HB2 0.15 0.06 0.06 -0.04 3.15 3.38 2oewA1 PHE 4 HB3 0.20 0.05 0.01 -0.04 3.06 3.28 2oewA1 PHE 4 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 2oewA1 PHE 4 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 2oewA1 PHE 4 HZ 0.10 -0.02 -0.09 -0.04 7.32 7.26 2oewA1 ILE 5 H 0.18 0.11 0.10 -0.55 8.25 8.08 2oewA1 ILE 5 HA 0.12 0.13 0.74 -0.75 4.18 4.42 2oewA1 ILE 5 HB 0.10 -0.04 0.08 -0.04 1.89 1.99 2oewA1 ILE 5 HG12 0.03 0.01 -0.07 -0.04 1.49 1.42 2oewA1 ILE 5 HG13 0.03 -0.00 -0.11 -0.04 1.21 1.09 2oewA1 ILE 5 HG23 0.07 -0.01 -0.14 -0.04 0.93 0.81 2oewA1 ILE 5 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 2oewA1 SER 6 H 0.15 0.20 0.14 -0.55 8.46 8.40 2oewA1 SER 6 HA 0.20 0.16 0.64 -0.75 4.49 4.73 2oewA1 SER 6 HB2 0.12 -0.08 -0.23 -0.04 3.95 3.73 2oewA1 SER 6 HB3 0.16 0.13 -0.23 -0.04 3.93 3.95 2oewA1 VAL 7 H 0.15 0.25 0.09 -0.55 8.24 8.18 2oewA1 VAL 7 HA 0.24 0.16 1.01 -0.75 4.13 4.78 2oewA1 VAL 7 HB 0.22 -0.05 0.05 -0.04 2.12 2.30 2oewA1 VAL 7 HG13 0.31 0.05 -0.10 -0.04 0.97 1.19 2oewA1 VAL 7 HG23 0.16 -0.01 -0.22 -0.04 0.95 0.84 2oewA1 GLN 8 H 0.23 0.12 0.13 -0.55 8.47 8.40 2oewA1 GLN 8 HA 0.12 0.04 0.58 -0.75 4.36 4.34 2oewA1 GLN 8 HB2 0.14 0.02 0.13 -0.04 2.15 2.40 2oewA1 GLN 8 HB3 0.10 0.12 0.06 -0.04 2.02 2.25 2oewA1 GLN 8 HG2 0.14 -0.05 0.02 -0.04 2.40 2.46 2oewA1 GLN 8 HG3 0.12 0.02 0.05 -0.04 2.39 2.54 2oewA1 GLN 8 HE21 0.07 0.00 -0.05 -0.04 6.97 6.96 2oewA1 GLN 8 HE22 0.10 -0.02 -0.12 -0.04 7.69 7.61 2oewA1 LEU 9 H 0.10 0.08 0.14 -0.55 8.37 8.15 2oewA1 LEU 9 HA 0.23 0.02 0.45 -0.75 4.35 4.30 2oewA1 LEU 9 HB2 0.11 0.01 0.04 -0.04 1.64 1.76 2oewA1 LEU 9 HB3 0.16 0.08 0.12 -0.04 1.64 1.96 2oewA1 LEU 9 HG 0.07 -0.05 0.05 -0.04 1.64 1.68 2oewA1 LEU 9 HD13 0.08 0.01 0.05 -0.04 0.93 1.03 2oewA1 LEU 9 HD23 0.07 0.00 -0.09 -0.04 0.89 0.84 2oewA1 LYS 10 H 0.22 0.05 0.13 -0.55 8.42 8.27 2oewA1 LYS 10 HA 0.04 0.10 0.54 -0.75 4.32 4.25 2oewA1 LYS 10 HB2 0.30 -0.02 -0.00 -0.04 1.87 2.11 2oewA1 LYS 10 HB3 0.20 0.24 0.08 -0.04 1.79 2.27 2oewA1 LYS 10 HG2 -0.45 -0.11 0.03 -0.04 1.46 0.88 2oewA1 LYS 10 HG3 -0.32 -0.02 0.05 -0.04 1.46 1.13 2oewA1 LYS 10 HD2 -0.88 -0.06 -0.02 -0.04 1.69 0.69 2oewA1 LYS 10 HD3 -0.51 0.03 0.00 -0.04 1.68 1.16 2oewA1 LYS 10 HE2 -0.00 0.42 -0.03 -0.04 2.99 3.33 2oewA1 LYS 10 HE3 -0.32 -0.27 0.00 -0.04 2.99 2.36 2oewA1 LYS 11 H 0.10 0.13 0.14 -0.55 8.42 8.23 2oewA1 LYS 11 HA 0.01 0.25 0.88 -0.75 4.32 4.71 2oewA1 LYS 11 HB2 0.00 -0.10 0.07 -0.04 1.87 1.79 2oewA1 LYS 11 HB3 -0.05 0.08 0.05 -0.04 1.79 1.84 2oewA1 LYS 11 HG2 0.03 0.08 -0.12 -0.04 1.46 1.41 2oewA1 LYS 11 HG3 0.03 0.01 -0.00 -0.04 1.46 1.46 2oewA1 LYS 11 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 2oewA1 LYS 11 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 2oewA1 LYS 11 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2oewA1 LYS 11 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2oewA1 THR 12 H -0.30 0.32 0.19 -0.55 8.28 7.94 2oewA1 THR 12 HA -0.64 0.23 1.03 -0.75 4.39 4.26 2oewA1 THR 12 HB -0.57 0.06 -0.34 -0.04 4.32 3.43 2oewA1 THR 12 HG23 -1.65 -0.04 0.07 -0.04 1.22 -0.45 2oewA1 SER 13 H -0.27 0.23 0.18 -0.55 8.46 8.06 2oewA1 SER 13 HA -0.13 0.13 0.87 -0.75 4.49 4.60 2oewA1 SER 13 HB2 -0.08 0.04 0.11 -0.04 3.95 3.98 2oewA1 SER 13 HB3 -0.09 -0.02 0.07 -0.04 3.93 3.84 2oewA1 GLU 14 H -0.09 0.09 0.13 -0.55 8.60 8.18 2oewA1 GLU 14 HA -0.09 0.05 0.45 -0.75 4.29 3.94 2oewA1 GLU 14 HB2 -0.07 0.06 0.12 -0.04 2.09 2.16 2oewA1 GLU 14 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.95 2oewA1 GLU 14 HG2 -0.04 -0.02 -0.16 -0.04 2.34 2.08 2oewA1 GLU 14 HG3 -0.05 0.01 0.04 -0.04 2.34 2.29 2oewA1 VAL 15 H -0.04 0.22 0.19 -0.55 8.24 8.06 2oewA1 VAL 15 HA -0.05 0.14 0.59 -0.75 4.13 4.06 2oewA1 VAL 15 HB -0.09 -0.01 -0.10 -0.04 2.12 1.87 2oewA1 VAL 15 HG13 -0.10 0.10 -0.03 -0.04 0.97 0.90 2oewA1 VAL 15 HG23 0.04 -0.00 -0.08 -0.04 0.95 0.86 2oewA1 ASP 16 H -0.04 0.20 0.08 -0.55 8.40 8.10 2oewA1 ASP 16 HA -0.01 0.07 0.71 -0.75 4.63 4.64 2oewA1 ASP 16 HB2 -0.02 0.06 0.12 -0.04 2.71 2.83 2oewA1 ASP 16 HB3 -0.02 0.06 0.22 -0.04 2.70 2.92 2oewA1 LEU 17 H 0.02 0.26 0.23 -0.55 8.37 8.32 2oewA1 LEU 17 HA 0.01 0.13 0.38 -0.75 4.35 4.12 2oewA1 LEU 17 HB2 0.06 -0.02 0.21 -0.04 1.64 1.84 2oewA1 LEU 17 HB3 0.07 0.03 -0.12 -0.04 1.64 1.57 2oewA1 LEU 17 HG 0.20 0.03 -0.02 -0.04 1.64 1.81 2oewA1 LEU 17 HD13 0.24 0.01 -0.07 -0.04 0.93 1.07 2oewA1 LEU 17 HD23 0.18 0.01 -0.05 -0.04 0.89 0.99 2oewA1 ALA 18 H 0.02 0.03 -0.00 -0.55 8.40 7.91 2oewA1 ALA 18 HA 0.04 0.07 0.39 -0.75 4.34 4.09 2oewA1 ALA 18 HB3 0.04 0.02 0.00 -0.04 1.41 1.43 2oewA1 LYS 19 H 0.01 0.07 -0.13 -0.55 8.42 7.82 2oewA1 LYS 19 HA 0.03 -0.01 0.15 -0.75 4.32 3.74 2oewA1 LYS 19 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 2oewA1 LYS 19 HB3 0.00 0.11 0.08 -0.04 1.79 1.94 2oewA1 LYS 19 HG2 0.02 0.04 -0.20 -0.04 1.46 1.28 2oewA1 LYS 19 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 2oewA1 LYS 19 HD2 0.00 -0.03 0.01 -0.04 1.69 1.64 2oewA1 LYS 19 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 2oewA1 LYS 19 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2oewA1 LYS 19 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2oewA1 PRO 20 HA 0.04 0.04 0.68 -0.51 4.44 4.69 2oewA1 PRO 20 HB2 -0.02 -0.03 -0.14 -0.04 2.28 2.05 2oewA1 PRO 20 HB3 -0.01 0.21 0.13 -0.04 2.02 2.30 2oewA1 PRO 20 HG2 -0.04 0.16 -0.01 -0.04 2.03 2.10 2oewA1 PRO 20 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 2oewA1 PRO 20 HD2 -0.01 -0.01 -0.29 -0.04 3.68 3.33 2oewA1 PRO 20 HD3 -0.01 0.08 0.08 -0.04 3.65 3.76 2oewA1 LEU 21 H -0.01 0.47 -0.08 -0.55 8.37 8.21 2oewA1 LEU 21 HA 0.01 0.03 0.49 -0.75 4.35 4.14 2oewA1 LEU 21 HB2 -0.04 0.13 0.22 -0.04 1.64 1.91 2oewA1 LEU 21 HB3 -0.12 -0.08 0.03 -0.04 1.64 1.43 2oewA1 LEU 21 HG -0.23 0.04 0.04 -0.04 1.64 1.45 2oewA1 LEU 21 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.62 2oewA1 LEU 21 HD23 -1.17 -0.02 -0.00 -0.04 0.89 -0.34 2oewA1 VAL 22 H 0.07 0.48 -0.25 -0.55 8.24 7.99 2oewA1 VAL 22 HA 0.13 -0.01 0.47 -0.75 4.13 3.97 2oewA1 VAL 22 HB 0.06 0.25 0.09 -0.04 2.12 2.48 2oewA1 VAL 22 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.84 2oewA1 VAL 22 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.84 2oewA1 LYS 23 H 0.10 0.36 -0.19 -0.55 8.42 8.14 2oewA1 LYS 23 HA 0.08 0.03 0.28 -0.75 4.32 3.95 2oewA1 LYS 23 HB2 0.10 0.12 0.13 -0.04 1.87 2.18 2oewA1 LYS 23 HB3 0.08 -0.02 0.10 -0.04 1.79 1.91 2oewA1 LYS 23 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 2oewA1 LYS 23 HG3 0.06 0.19 0.13 -0.04 1.46 1.79 2oewA1 LYS 23 HD2 0.05 -0.00 0.04 -0.04 1.69 1.73 2oewA1 LYS 23 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2oewA1 LYS 23 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 2oewA1 LYS 23 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2oewA1 PHE 24 H 0.30 0.18 -0.55 -0.55 8.34 7.72 2oewA1 PHE 24 HA 0.09 0.14 0.66 -0.75 4.62 4.76 2oewA1 PHE 24 HB2 0.19 -0.02 0.05 -0.04 3.15 3.34 2oewA1 PHE 24 HB3 0.36 0.08 0.01 -0.04 3.06 3.47 2oewA1 PHE 24 HD2 0.00 -0.03 -0.08 -0.04 7.28 7.13 2oewA1 PHE 24 HE2 -0.08 -0.01 0.05 -0.04 7.38 7.31 2oewA1 PHE 24 HZ -0.00 0.04 0.13 -0.04 7.32 7.44 2oewA1 ILE 25 H 0.23 0.33 -0.23 -0.55 8.25 8.03 2oewA1 ILE 25 HA 0.13 0.01 0.32 -0.75 4.18 3.89 2oewA1 ILE 25 HB 0.11 0.16 0.17 -0.04 1.89 2.29 2oewA1 ILE 25 HG12 0.21 -0.05 0.01 -0.04 1.49 1.62 2oewA1 ILE 25 HG13 0.32 0.28 0.10 -0.04 1.21 1.86 2oewA1 ILE 25 HG23 -0.09 0.01 -0.03 -0.04 0.93 0.77 2oewA1 ILE 25 HD13 0.24 -0.04 -0.12 -0.04 0.88 0.93 2oewA1 GLN 26 H 0.05 0.17 -0.29 -0.55 8.47 7.86 2oewA1 GLN 26 HA 0.05 0.19 0.51 -0.75 4.36 4.36 2oewA1 GLN 26 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 2oewA1 GLN 26 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2oewA1 GLN 26 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 2oewA1 GLN 26 HG3 0.03 0.03 0.03 -0.04 2.39 2.44 2oewA1 GLN 26 HE21 0.05 -0.01 -0.08 -0.04 6.97 6.89 2oewA1 GLN 26 HE22 0.04 -0.05 -0.04 -0.04 7.69 7.59 2oewA1 GLN 27 H 0.09 0.08 0.33 -0.55 8.47 8.42 2oewA1 GLN 27 HA -0.10 0.16 0.80 -0.75 4.36 4.46 2oewA1 GLN 27 HB2 -0.22 0.37 -0.24 -0.04 2.15 2.02 2oewA1 GLN 27 HB3 0.07 -0.15 0.19 -0.04 2.02 2.09 2oewA1 GLN 27 HG2 -0.21 0.04 0.04 -0.04 2.40 2.22 2oewA1 GLN 27 HG3 -0.08 -0.07 -0.02 -0.04 2.39 2.18 2oewA1 GLN 27 HE21 -0.32 -0.08 0.06 -0.04 6.97 6.58 2oewA1 GLN 27 HE22 -0.56 0.20 -0.03 -0.04 7.69 7.26 2oewA1 THR 28 H 0.03 0.23 0.13 -0.55 8.28 8.13 2oewA1 THR 28 HA -0.12 0.18 0.78 -0.75 4.39 4.47 2oewA1 THR 28 HB -0.28 0.03 0.15 -0.04 4.32 4.18 2oewA1 THR 28 HG23 -0.18 -0.01 0.15 -0.04 1.22 1.15 2oewA1 TYR 29 H 0.08 -0.02 -0.35 -0.55 8.29 7.44 2oewA1 TYR 29 HA -0.06 0.14 0.81 -0.75 4.56 4.69 2oewA1 TYR 29 HB2 -0.03 0.37 0.22 -0.04 3.06 3.57 2oewA1 TYR 29 HB3 -0.07 -0.16 0.01 -0.04 2.98 2.72 2oewA1 TYR 29 HD2 -0.12 -0.10 -0.02 -0.04 7.15 6.86 2oewA1 TYR 29 HE2 -0.18 -0.00 -0.04 -0.04 6.85 6.59 2oewA1 PRO 30 HA 0.01 0.16 0.41 -0.51 4.44 4.51 2oewA1 PRO 30 HB2 -0.01 -0.03 0.12 -0.04 2.28 2.32 2oewA1 PRO 30 HB3 -0.02 0.08 0.01 -0.04 2.02 2.04 2oewA1 PRO 30 HG2 -0.04 0.01 0.08 -0.04 2.03 2.03 2oewA1 PRO 30 HG3 -0.06 0.11 -0.04 -0.04 2.03 1.99 2oewA1 PRO 30 HD2 -0.02 0.02 0.11 -0.04 3.68 3.75 2oewA1 PRO 30 HD3 -0.11 0.32 0.07 -0.04 3.65 3.88 2oewA1 SER 31 H -0.00 0.08 0.09 -0.55 8.46 8.07 2oewA1 SER 31 HA 0.01 0.08 0.28 -0.75 4.49 4.10 2oewA1 SER 31 HB2 -0.00 0.01 -0.00 -0.04 3.95 3.92 2oewA1 SER 31 HB3 0.00 0.04 0.08 -0.04 3.93 4.00 2oewA1 GLY 32 H 0.01 0.11 0.14 -0.55 8.43 8.14 2oewA1 GLY 32 HA2 0.02 -0.01 0.39 -0.51 4.01 3.90 2oewA1 GLY 32 HA3 0.01 0.05 0.30 -0.51 4.01 3.86 2oewA1 GLY 33 H 0.01 0.00 0.12 -0.55 8.43 8.02 2oewA1 GLY 33 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 2oewA1 GLY 33 HA3 0.01 0.14 0.46 -0.51 4.01 4.11 2oewA1 GLU 34 H 0.01 -0.04 -0.02 -0.55 8.60 8.00 2oewA1 GLU 34 HA 0.00 0.23 0.55 -0.75 4.29 4.32 2oewA1 GLU 34 HB2 0.01 0.28 -0.62 -0.04 2.09 1.72 2oewA1 GLU 34 HB3 0.01 -0.36 0.05 -0.04 1.99 1.65 2oewA1 GLU 34 HG2 0.00 -0.29 0.15 -0.04 2.34 2.16 2oewA1 GLU 34 HG3 -0.00 0.14 0.04 -0.04 2.34 2.49 2oewA1 GLU 35 H -0.01 0.26 0.13 -0.55 8.60 8.44 2oewA1 GLU 35 HA -0.09 0.15 0.73 -0.75 4.29 4.33 2oewA1 GLU 35 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2oewA1 GLU 35 HB3 -0.65 0.03 0.06 -0.04 1.99 1.40 2oewA1 GLU 35 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 2oewA1 GLU 35 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2oewA1 GLN 36 H 0.00 0.11 -0.02 -0.55 8.47 8.01 2oewA1 GLN 36 HA -0.12 0.17 0.31 -0.75 4.36 3.97 2oewA1 GLN 36 HB2 0.05 0.04 -0.03 -0.04 2.15 2.18 2oewA1 GLN 36 HB3 0.02 -0.19 0.04 -0.04 2.02 1.85 2oewA1 GLN 36 HG2 0.10 0.03 -0.18 -0.04 2.40 2.31 2oewA1 GLN 36 HG3 0.06 0.24 -0.52 -0.04 2.39 2.12 2oewA1 GLN 36 HE21 0.04 -0.05 -0.11 -0.04 6.97 6.81 2oewA1 GLN 36 HE22 0.05 0.17 -0.17 -0.04 7.69 7.71 2oewA1 ALA 37 H 0.01 -0.01 -0.08 -0.55 8.40 7.78 2oewA1 ALA 37 HA 0.04 0.19 0.56 -0.75 4.34 4.37 2oewA1 ALA 37 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 2oewA1 GLN 38 H 0.02 0.15 -0.83 -0.55 8.47 7.26 2oewA1 GLN 38 HA 0.05 0.17 0.81 -0.75 4.36 4.64 2oewA1 GLN 38 HB2 0.05 0.15 0.11 -0.04 2.15 2.42 2oewA1 GLN 38 HB3 0.12 0.04 0.15 -0.04 2.02 2.29 2oewA1 GLN 38 HG2 0.08 -0.06 -0.15 -0.04 2.40 2.23 2oewA1 GLN 38 HG3 0.04 0.01 0.03 -0.04 2.39 2.44 2oewA1 GLN 38 HE21 0.09 -0.01 -0.00 -0.04 6.97 7.00 2oewA1 GLN 38 HE22 0.06 0.08 0.03 -0.04 7.69 7.81 2oewA1 TYR 39 H 0.23 0.72 0.12 -0.55 8.29 8.81 2oewA1 TYR 39 HA -0.09 0.07 0.50 -0.75 4.56 4.28 2oewA1 TYR 39 HB2 -0.08 0.21 0.21 -0.04 3.06 3.36 2oewA1 TYR 39 HB3 0.13 -0.01 0.05 -0.04 2.98 3.11 2oewA1 TYR 39 HD2 -0.11 -0.06 0.02 -0.04 7.15 6.96 2oewA1 TYR 39 HE2 0.05 0.02 -0.06 -0.04 6.85 6.81 2oewA1 CYS 40 H 0.13 0.25 -0.36 -0.55 8.50 7.96 2oewA1 CYS 40 HA 0.15 0.09 0.48 -0.75 4.58 4.54 2oewA1 CYS 40 HB2 0.06 0.06 -0.06 -0.04 2.97 2.99 2oewA1 CYS 40 HB3 0.07 -0.01 0.03 -0.04 2.97 3.02 2oewA1 ARG 41 H 0.05 0.43 -0.40 -0.55 8.46 7.99 2oewA1 ARG 41 HA 0.02 0.10 0.85 -0.75 4.34 4.56 2oewA1 ARG 41 HB2 0.01 0.15 0.15 -0.04 1.90 2.18 2oewA1 ARG 41 HB3 -0.00 -0.02 0.09 -0.04 1.80 1.83 2oewA1 ARG 41 HG2 0.01 0.00 0.05 -0.04 1.67 1.70 2oewA1 ARG 41 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 2oewA1 ARG 41 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 2oewA1 ARG 41 HD3 0.03 0.14 0.10 -0.04 3.22 3.45 2oewA1 ALA 42 H -0.02 0.29 -0.28 -0.55 8.40 7.84 2oewA1 ALA 42 HA -0.16 0.12 0.76 -0.75 4.34 4.30 2oewA1 ALA 42 HB3 -0.57 0.05 0.13 -0.04 1.41 0.98 2oewA1 ALA 43 H 0.11 0.63 0.07 -0.55 8.40 8.66 2oewA1 ALA 43 HA 0.39 0.07 0.57 -0.75 4.34 4.61 2oewA1 ALA 43 HB3 0.21 0.05 0.06 -0.04 1.41 1.68 2oewA1 GLU 44 H 0.06 0.24 -0.51 -0.55 8.60 7.85 2oewA1 GLU 44 HA 0.04 -0.02 0.49 -0.75 4.29 4.04 2oewA1 GLU 44 HB2 0.03 0.29 0.33 -0.04 2.09 2.70 2oewA1 GLU 44 HB3 0.01 0.17 0.07 -0.04 1.99 2.21 2oewA1 GLU 44 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2oewA1 GLU 44 HG3 0.01 -0.05 0.06 -0.04 2.34 2.33 2oewA1 GLU 45 H 0.01 0.06 -0.82 -0.55 8.60 7.30 2oewA1 GLU 45 HA 0.00 0.06 0.46 -0.75 4.29 4.05 2oewA1 GLU 45 HB2 -0.05 0.31 0.34 -0.04 2.09 2.64 2oewA1 GLU 45 HB3 -0.06 0.11 0.19 -0.04 1.99 2.18 2oewA1 GLU 45 HG2 -0.06 0.00 0.05 -0.04 2.34 2.29 2oewA1 GLU 45 HG3 -0.02 -0.04 -0.04 -0.04 2.34 2.19 2oewA1 LEU 46 H 0.08 0.64 -0.10 -0.55 8.37 8.45 2oewA1 LEU 46 HA 0.12 0.05 0.49 -0.75 4.35 4.26 2oewA1 LEU 46 HB2 0.29 0.01 0.08 -0.04 1.64 1.98 2oewA1 LEU 46 HB3 0.26 0.06 0.14 -0.04 1.64 2.06 2oewA1 LEU 46 HG 0.19 -0.05 -0.39 -0.04 1.64 1.35 2oewA1 LEU 46 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.11 2oewA1 LEU 46 HD23 0.07 0.01 -0.08 -0.04 0.89 0.86 2oewA1 SER 47 H 0.07 0.45 -0.27 -0.55 8.46 8.16 2oewA1 SER 47 HA 0.05 0.05 0.59 -0.75 4.49 4.42 2oewA1 SER 47 HB2 0.04 -0.19 0.21 -0.04 3.95 3.96 2oewA1 SER 47 HB3 0.03 0.21 0.16 -0.04 3.93 4.29 2oewA1 LYS 48 H 0.02 0.35 -0.36 -0.55 8.42 7.87 2oewA1 LYS 48 HA -0.02 0.02 0.48 -0.75 4.32 4.04 2oewA1 LYS 48 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 2oewA1 LYS 48 HB3 0.00 0.26 0.19 -0.04 1.79 2.20 2oewA1 LYS 48 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.21 2oewA1 LYS 48 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.39 2oewA1 LYS 48 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 2oewA1 LYS 48 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 2oewA1 LYS 48 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2oewA1 LYS 48 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2oewA1 LEU 49 H 0.02 0.25 -0.26 -0.55 8.37 7.83 2oewA1 LEU 49 HA -0.01 0.02 0.43 -0.75 4.35 4.03 2oewA1 LEU 49 HB2 0.07 0.06 0.11 -0.04 1.64 1.84 2oewA1 LEU 49 HB3 0.12 0.12 0.20 -0.04 1.64 2.03 2oewA1 LEU 49 HG 0.21 0.00 -0.15 -0.04 1.64 1.67 2oewA1 LEU 49 HD13 0.07 -0.01 0.06 -0.04 0.93 1.00 2oewA1 LEU 49 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.94 2oewA1 ARG 50 H -0.12 0.49 -0.15 -0.55 8.46 8.13 2oewA1 ARG 50 HA -1.09 0.03 0.47 -0.75 4.34 3.00 2oewA1 ARG 50 HB2 -0.23 0.02 0.14 -0.04 1.90 1.79 2oewA1 ARG 50 HB3 -0.12 0.09 0.17 -0.04 1.80 1.91 2oewA1 ARG 50 HG2 -0.18 -0.01 -0.22 -0.04 1.67 1.22 2oewA1 ARG 50 HG3 -0.47 -0.02 0.03 -0.04 1.67 1.17 2oewA1 ARG 50 HD2 0.26 -0.01 -0.03 -0.04 3.22 3.40 2oewA1 ARG 50 HD3 0.17 -0.01 0.01 -0.04 3.22 3.35 2oewA1 ARG 51 H -0.11 0.41 -0.17 -0.55 8.46 8.04 2oewA1 ARG 51 HA -0.10 -0.00 0.37 -0.75 4.34 3.85 2oewA1 ARG 51 HB2 -0.05 0.13 0.14 -0.04 1.90 2.08 2oewA1 ARG 51 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 2oewA1 ARG 51 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.59 2oewA1 ARG 51 HG3 -0.05 0.08 0.10 -0.04 1.67 1.76 2oewA1 ARG 51 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2oewA1 ARG 51 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2oewA1 ALA 52 H -0.08 0.40 -0.25 -0.55 8.40 7.92 2oewA1 ALA 52 HA -0.04 0.07 0.74 -0.75 4.34 4.36 2oewA1 ALA 52 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 2oewA1 ALA 53 H -0.13 0.62 0.03 -0.55 8.40 8.37 2oewA1 ALA 53 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 2oewA1 ALA 53 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.37 2oewA1 VAL 54 H -0.10 0.16 -0.27 -0.55 8.24 7.48 2oewA1 VAL 54 HA 0.03 0.20 0.69 -0.75 4.13 4.30 2oewA1 VAL 54 HB -0.11 0.13 -0.01 -0.04 2.12 2.08 2oewA1 VAL 54 HG13 -0.22 -0.03 -0.21 -0.04 0.97 0.47 2oewA1 VAL 54 HG23 0.31 -0.02 -0.18 -0.04 0.95 1.02 2oewA1 GLY 55 H -0.07 0.21 0.03 -0.55 8.43 8.05 2oewA1 GLY 55 HA2 -0.08 0.05 0.48 -0.51 4.01 3.94 2oewA1 GLY 55 HA3 -0.07 -0.01 0.39 -0.51 4.01 3.81 2oewA1 ARG 56 H -0.03 0.13 -0.12 -0.55 8.46 7.88 2oewA1 ARG 56 HA -0.03 0.09 0.31 -0.75 4.34 3.95 2oewA1 ARG 56 HB2 -0.02 0.01 0.00 -0.04 1.90 1.84 2oewA1 ARG 56 HB3 -0.03 0.06 -0.07 -0.04 1.80 1.73 2oewA1 ARG 56 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 2oewA1 ARG 56 HG3 -0.03 0.10 0.13 -0.04 1.67 1.83 2oewA1 ARG 56 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.14 2oewA1 ARG 56 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.12 2oewA1 PRO 57 HA -0.01 0.02 0.60 -0.51 4.44 4.55 2oewA1 PRO 57 HB2 -0.01 0.03 0.09 -0.04 2.28 2.34 2oewA1 PRO 57 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2oewA1 PRO 57 HG2 -0.02 -0.01 0.15 -0.04 2.03 2.10 2oewA1 PRO 57 HG3 -0.02 0.02 0.12 -0.04 2.03 2.11 2oewA1 PRO 57 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 2oewA1 PRO 57 HD3 -0.02 0.20 0.19 -0.04 3.65 3.97 2oewA1 LEU 58 H 0.00 0.05 0.12 -0.55 8.37 8.00 2oewA1 LEU 58 HA -0.02 0.10 -0.42 -0.75 4.35 3.26 2oewA1 LEU 58 HB2 0.01 0.09 0.11 -0.04 1.64 1.82 2oewA1 LEU 58 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.50 2oewA1 LEU 58 HG -0.01 -0.17 0.13 -0.04 1.64 1.55 2oewA1 LEU 58 HD13 -0.01 0.08 -0.05 -0.04 0.93 0.90 2oewA1 LEU 58 HD23 0.03 0.03 0.03 -0.04 0.89 0.93 2oewA1 ASP 59 H -0.03 0.25 0.14 -0.55 8.40 8.22 2oewA1 ASP 59 HA -0.11 0.14 0.70 -0.75 4.63 4.60 2oewA1 ASP 59 HB2 -0.13 0.15 -0.05 -0.04 2.71 2.64 2oewA1 ASP 59 HB3 -0.07 -0.02 0.15 -0.04 2.70 2.72 2oewA1 LYS 60 H 0.00 0.23 0.08 -0.55 8.42 8.17 2oewA1 LYS 60 HA 0.03 0.17 0.69 -0.75 4.32 4.45 2oewA1 LYS 60 HB2 0.08 0.01 0.14 -0.04 1.87 2.06 2oewA1 LYS 60 HB3 0.05 0.03 0.15 -0.04 1.79 1.98 2oewA1 LYS 60 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 2oewA1 LYS 60 HG3 0.02 -0.02 -0.14 -0.04 1.46 1.28 2oewA1 LYS 60 HD2 0.04 0.03 -0.04 -0.04 1.69 1.67 2oewA1 LYS 60 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 2oewA1 LYS 60 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2oewA1 LYS 60 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2oewA1 HIS 61 H 0.10 0.35 -0.39 -0.55 8.41 7.91 2oewA1 HIS 61 HA -0.03 0.29 0.90 -0.75 4.63 5.04 2oewA1 HIS 61 HB2 -0.02 -0.06 -0.04 -0.04 3.26 3.11 2oewA1 HIS 61 HB3 -0.02 -0.10 0.05 -0.04 3.20 3.09 2oewA1 HIS 61 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2oewA1 HIS 61 HE1 -0.01 0.06 -0.04 -0.04 7.75 7.72 2oewA1 GLU 62 H -0.01 0.23 0.14 -0.55 8.60 8.41 2oewA1 GLU 62 HA 0.00 0.11 0.44 -0.75 4.29 4.09 2oewA1 GLU 62 HB2 0.01 -0.04 0.11 -0.04 2.09 2.12 2oewA1 GLU 62 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2oewA1 GLU 62 HG2 -0.01 0.06 0.08 -0.04 2.34 2.43 2oewA1 GLU 62 HG3 -0.05 -0.03 0.15 -0.04 2.34 2.36 2oewA1 GLY 63 H 0.07 0.07 -0.23 -0.55 8.43 7.79 2oewA1 GLY 63 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 2oewA1 GLY 63 HA3 0.04 0.07 0.24 -0.51 4.01 3.85 2oewA1 ALA 64 H 0.03 0.07 -0.07 -0.55 8.40 7.88 2oewA1 ALA 64 HA 0.00 0.08 0.49 -0.75 4.34 4.16 2oewA1 ALA 64 HB3 -0.01 0.05 0.19 -0.04 1.41 1.60 2oewA1 LEU 65 H -0.02 0.47 -0.12 -0.55 8.37 8.15 2oewA1 LEU 65 HA -0.05 0.07 0.52 -0.75 4.35 4.14 2oewA1 LEU 65 HB2 -0.13 0.02 0.03 -0.04 1.64 1.52 2oewA1 LEU 65 HB3 -0.09 0.08 0.11 -0.04 1.64 1.69 2oewA1 LEU 65 HG -0.19 -0.03 -0.18 -0.04 1.64 1.19 2oewA1 LEU 65 HD13 -0.17 -0.02 0.09 -0.04 0.93 0.79 2oewA1 LEU 65 HD23 -0.39 0.00 -0.02 -0.04 0.89 0.44 2oewA1 GLU 66 H -0.02 0.57 -0.03 -0.55 8.60 8.57 2oewA1 GLU 66 HA -0.03 -0.03 0.40 -0.75 4.29 3.88 2oewA1 GLU 66 HB2 0.00 0.15 0.17 -0.04 2.09 2.37 2oewA1 GLU 66 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 2oewA1 GLU 66 HG2 -0.03 0.12 0.09 -0.04 2.34 2.48 2oewA1 GLU 66 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2oewA1 THR 67 H 0.01 0.46 -0.24 -0.55 8.28 7.97 2oewA1 THR 67 HA 0.05 -0.03 0.38 -0.75 4.39 4.04 2oewA1 THR 67 HB 0.02 0.20 0.14 -0.04 4.32 4.63 2oewA1 THR 67 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.98 2oewA1 LEU 68 H 0.03 0.53 -0.07 -0.55 8.37 8.32 2oewA1 LEU 68 HA 0.15 -0.01 0.40 -0.75 4.35 4.14 2oewA1 LEU 68 HB2 0.02 0.12 0.28 -0.04 1.64 2.02 2oewA1 LEU 68 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 2oewA1 LEU 68 HG 0.06 0.11 0.17 -0.04 1.64 1.94 2oewA1 LEU 68 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2oewA1 LEU 68 HD23 0.16 -0.01 0.02 -0.04 0.89 1.02 2oewA1 LEU 69 H 0.01 0.73 -0.05 -0.55 8.37 8.52 2oewA1 LEU 69 HA 0.05 -0.01 0.27 -0.75 4.35 3.91 2oewA1 LEU 69 HB2 -0.02 0.03 0.10 -0.04 1.64 1.70 2oewA1 LEU 69 HB3 -0.03 -0.10 -0.27 -0.04 1.64 1.20 2oewA1 LEU 69 HG -0.13 0.17 0.01 -0.04 1.64 1.65 2oewA1 LEU 69 HD13 -0.23 0.05 -0.06 -0.04 0.93 0.64 2oewA1 LEU 69 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.58 2oewA1 ARG 70 H 0.08 0.73 -0.16 -0.55 8.46 8.56 2oewA1 ARG 70 HA 0.11 -0.10 0.46 -0.75 4.34 4.06 2oewA1 ARG 70 HB2 0.11 0.04 0.11 -0.04 1.90 2.12 2oewA1 ARG 70 HB3 0.14 0.15 0.15 -0.04 1.80 2.20 2oewA1 ARG 70 HG2 0.25 -0.04 -0.08 -0.04 1.67 1.77 2oewA1 ARG 70 HG3 0.26 -0.11 -0.02 -0.04 1.67 1.77 2oewA1 ARG 70 HD2 0.09 -0.01 -0.03 -0.04 3.22 3.23 2oewA1 ARG 70 HD3 0.11 0.05 -0.03 -0.04 3.22 3.30 2oewA1 TYR 71 H 0.23 0.76 -0.01 -0.55 8.29 8.71 2oewA1 TYR 71 HA 0.08 -0.05 0.31 -0.75 4.56 4.15 2oewA1 TYR 71 HB2 0.07 0.03 0.06 -0.04 3.06 3.18 2oewA1 TYR 71 HB3 0.08 0.15 0.15 -0.04 2.98 3.32 2oewA1 TYR 71 HD2 0.09 0.01 -0.06 -0.04 7.15 7.15 2oewA1 TYR 71 HE2 0.08 0.01 -0.05 -0.04 6.85 6.85 2oewA1 TYR 72 H 0.16 0.58 -0.23 -0.55 8.29 8.25 2oewA1 TYR 72 HA -0.26 -0.00 0.52 -0.75 4.56 4.06 2oewA1 TYR 72 HB2 -0.05 0.02 -0.01 -0.04 3.06 2.98 2oewA1 TYR 72 HB3 -0.07 0.08 0.12 -0.04 2.98 3.06 2oewA1 TYR 72 HD2 -0.12 -0.05 -0.04 -0.04 7.15 6.90 2oewA1 TYR 72 HE2 -0.11 0.05 -0.07 -0.04 6.85 6.67 2oewA1 ASP 73 H -0.06 0.72 0.09 -0.55 8.40 8.60 2oewA1 ASP 73 HA -0.41 -0.02 0.43 -0.75 4.63 3.87 2oewA1 ASP 73 HB2 -0.50 0.15 0.19 -0.04 2.71 2.51 2oewA1 ASP 73 HB3 -1.84 -0.02 -0.01 -0.04 2.70 0.79 2oewA1 GLN 74 H -0.06 0.59 -0.39 -0.55 8.47 8.06 2oewA1 GLN 74 HA 0.30 -0.03 0.24 -0.75 4.36 4.12 2oewA1 GLN 74 HB2 0.29 0.06 0.02 -0.04 2.15 2.48 2oewA1 GLN 74 HB3 0.10 0.11 0.05 -0.04 2.02 2.24 2oewA1 GLN 74 HG2 0.23 -0.01 -0.01 -0.04 2.40 2.56 2oewA1 GLN 74 HG3 0.20 0.00 -0.06 -0.04 2.39 2.49 2oewA1 GLN 74 HE21 -0.05 0.08 0.26 -0.04 6.97 7.23 2oewA1 GLN 74 HE22 0.23 0.07 0.00 -0.04 7.69 7.96 2oewA1 ILE 75 H -0.32 0.50 -0.08 -0.55 8.25 7.79 2oewA1 ILE 75 HA -0.17 0.02 0.55 -0.75 4.18 3.83 2oewA1 ILE 75 HB -0.45 0.12 0.22 -0.04 1.89 1.75 2oewA1 ILE 75 HG12 -0.30 -0.06 0.02 -0.04 1.49 1.11 2oewA1 ILE 75 HG13 -0.81 0.12 0.07 -0.04 1.21 0.55 2oewA1 ILE 75 HG23 -0.23 -0.02 -0.14 -0.04 0.93 0.50 2oewA1 ILE 75 HD13 -0.56 -0.02 -0.08 -0.04 0.88 0.18 2oewA1 CYS 76 H -0.43 0.56 -0.02 -0.55 8.50 8.07 2oewA1 CYS 76 HA -0.20 -0.01 0.35 -0.75 4.58 3.97 2oewA1 CYS 76 HB2 -0.37 0.11 0.14 -0.04 2.97 2.81 2oewA1 CYS 76 HB3 -0.21 -0.01 0.05 -0.04 2.97 2.76 2oewA1 SER 77 H -0.06 0.25 -0.70 -0.55 8.46 7.41 2oewA1 SER 77 HA 0.04 0.09 0.31 -0.75 4.49 4.17 2oewA1 SER 77 HB2 0.21 0.02 0.01 -0.04 3.95 4.15 2oewA1 SER 77 HB3 0.17 -0.06 0.06 -0.04 3.93 4.06 2oewA1 ILE 78 H -0.03 0.65 -0.29 -0.55 8.25 8.04 2oewA1 ILE 78 HA 0.06 0.10 0.60 -0.75 4.18 4.18 2oewA1 ILE 78 HB -0.07 0.20 0.24 -0.04 1.89 2.21 2oewA1 ILE 78 HG12 -0.26 -0.07 -0.03 -0.04 1.49 1.10 2oewA1 ILE 78 HG13 -0.46 -0.04 0.02 -0.04 1.21 0.69 2oewA1 ILE 78 HG23 -0.22 -0.04 -0.06 -0.04 0.93 0.58 2oewA1 ILE 78 HD13 0.17 0.07 -0.22 -0.04 0.88 0.86 2oewA1 GLU 79 H 0.01 0.32 -0.08 -0.55 8.60 8.29 2oewA1 GLU 79 HA 0.07 -0.00 0.52 -0.75 4.29 4.12 2oewA1 GLU 79 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 2oewA1 GLU 79 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.90 2oewA1 GLU 79 HG2 -0.01 0.30 0.13 -0.04 2.34 2.72 2oewA1 GLU 79 HG3 0.04 0.00 -0.03 -0.04 2.34 2.32 2oewA1 PRO 80 HA 0.25 0.09 0.23 -0.51 4.44 4.50 2oewA1 PRO 80 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 2oewA1 PRO 80 HB3 0.10 0.00 0.06 -0.04 2.02 2.14 2oewA1 PRO 80 HG2 0.04 0.09 -0.14 -0.04 2.03 1.98 2oewA1 PRO 80 HG3 0.05 0.03 -0.00 -0.04 2.03 2.06 2oewA1 PRO 80 HD2 0.06 0.10 -0.67 -0.04 3.68 3.13 2oewA1 PRO 80 HD3 0.05 0.23 0.05 -0.04 3.65 3.93 2oewA1 LYS 81 H 0.09 0.04 -1.12 -0.55 8.42 6.87 2oewA1 LYS 81 HA -0.09 0.20 0.91 -0.75 4.32 4.58 2oewA1 LYS 81 HB2 -0.16 0.04 -0.01 -0.04 1.87 1.70 2oewA1 LYS 81 HB3 -0.23 -0.03 0.02 -0.04 1.79 1.51 2oewA1 LYS 81 HG2 0.00 0.02 -0.52 -0.04 1.46 0.92 2oewA1 LYS 81 HG3 0.06 0.06 -0.17 -0.04 1.46 1.37 2oewA1 LYS 81 HD2 0.06 -0.07 0.01 -0.04 1.69 1.64 2oewA1 LYS 81 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2oewA1 LYS 81 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 2oewA1 LYS 81 HE3 0.09 0.18 0.05 -0.04 2.99 3.27 2oewA1 PHE 82 H 0.14 0.18 0.09 -0.55 8.34 8.20 2oewA1 PHE 82 HA -0.65 0.20 0.71 -0.75 4.62 4.13 2oewA1 PHE 82 HB2 -0.23 0.08 0.23 -0.04 3.15 3.20 2oewA1 PHE 82 HB3 -0.50 -0.07 0.06 -0.04 3.06 2.52 2oewA1 PHE 82 HD2 -0.44 0.19 0.07 -0.04 7.28 7.06 2oewA1 PHE 82 HE2 -0.20 0.02 -0.01 -0.04 7.38 7.15 2oewA1 PHE 82 HZ -0.21 -0.05 -0.04 -0.04 7.32 6.98 2oewA1 PRO 83 HA 0.02 0.00 0.62 -0.51 4.44 4.58 2oewA1 PRO 83 HB2 0.03 0.07 0.21 -0.04 2.28 2.54 2oewA1 PRO 83 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2oewA1 PRO 83 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 2oewA1 PRO 83 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2oewA1 PRO 83 HD2 0.08 0.21 0.17 -0.04 3.68 4.09 2oewA1 PRO 83 HD3 0.12 0.12 0.26 -0.04 3.65 4.10 2oewA1 PHE 84 H 0.20 0.33 -0.61 -0.55 8.34 7.71 2oewA1 PHE 84 HA 0.01 0.08 0.29 -0.75 4.62 4.24 2oewA1 PHE 84 HB2 0.01 0.06 -0.14 -0.04 3.15 3.04 2oewA1 PHE 84 HB3 0.03 -0.02 -0.08 -0.04 3.06 2.95 2oewA1 PHE 84 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.15 2oewA1 PHE 84 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 2oewA1 PHE 84 HZ 0.01 -0.02 0.00 -0.04 7.32 7.27 2oewA1 SER 85 H 0.12 -0.25 -0.38 -0.55 8.46 7.40 2oewA1 SER 85 HA -0.02 0.19 0.44 -0.75 4.49 4.34 2oewA1 SER 85 HB2 0.05 -0.01 -0.04 -0.04 3.95 3.92 2oewA1 SER 85 HB3 0.06 0.11 0.04 -0.04 3.93 4.09 2oewA1 GLU 86 H 0.09 -0.11 0.03 -0.55 8.60 8.06 2oewA1 GLU 86 HA 0.09 -0.11 0.46 -0.75 4.29 3.97 2oewA1 GLU 86 HB2 0.04 -0.14 0.01 -0.04 2.09 1.97 2oewA1 GLU 86 HB3 0.04 -0.06 0.13 -0.04 1.99 2.06 2oewA1 GLU 86 HG2 0.02 0.19 -0.12 -0.04 2.34 2.40 2oewA1 GLU 86 HG3 0.03 0.21 -0.08 -0.04 2.34 2.45 2oewA1 ASN 87 H 0.08 0.07 0.12 -0.55 8.53 8.25 2oewA1 ASN 87 HA 0.04 0.26 0.69 -0.75 4.76 4.99 2oewA1 ASN 87 HB2 0.05 -0.01 0.08 -0.04 2.88 2.96 2oewA1 ASN 87 HB3 0.05 -0.03 0.03 -0.04 2.79 2.80 2oewA1 ASN 87 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 2oewA1 ASN 87 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.69 2oewA1 GLN 88 H 0.06 -0.25 -0.12 -0.55 8.47 7.62 2oewA1 GLN 88 HA 0.03 0.22 0.57 -0.75 4.36 4.42 2oewA1 GLN 88 HB2 0.05 -0.08 -0.05 -0.04 2.15 2.04 2oewA1 GLN 88 HB3 0.04 -0.04 -0.08 -0.04 2.02 1.90 2oewA1 GLN 88 HG2 0.02 0.01 0.08 -0.04 2.40 2.48 2oewA1 GLN 88 HG3 0.03 0.19 -0.19 -0.04 2.39 2.38 2oewA1 GLN 88 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2oewA1 GLN 88 HE22 0.03 0.05 -0.03 -0.04 7.69 7.69 2oewA1 ILE 89 H 0.07 -0.14 0.08 -0.55 8.25 7.70 2oewA1 ILE 89 HA 0.06 -0.04 0.27 -0.75 4.18 3.72 2oewA1 ILE 89 HB 0.04 -0.10 0.13 -0.04 1.89 1.91 2oewA1 ILE 89 HG12 0.07 -0.00 0.02 -0.04 1.49 1.54 2oewA1 ILE 89 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.06 2oewA1 ILE 89 HG23 0.01 0.03 0.02 -0.04 0.93 0.95 2oewA1 ILE 89 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 2oewA1 CYS 90 H 0.03 0.07 -0.07 -0.55 8.50 7.98 2oewA1 CYS 90 HA -0.01 0.13 0.25 -0.75 4.58 4.19 2oewA1 CYS 90 HB2 0.01 0.00 0.04 -0.04 2.97 2.99 2oewA1 CYS 90 HB3 0.01 -0.03 0.19 -0.04 2.97 3.10 2oewA1 LEU 91 H -0.06 0.35 0.29 -0.55 8.37 8.40 2oewA1 LEU 91 HA -0.18 0.02 0.68 -0.75 4.35 4.11 2oewA1 LEU 91 HB2 -0.10 0.07 -0.49 -0.04 1.64 1.08 2oewA1 LEU 91 HB3 -0.10 0.04 -0.11 -0.04 1.64 1.43 2oewA1 LEU 91 HG -0.60 -0.05 -0.27 -0.04 1.64 0.68 2oewA1 LEU 91 HD13 -0.20 -0.01 -0.08 -0.04 0.93 0.61 2oewA1 LEU 91 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 2oewA1 THR 92 H -0.28 0.21 0.10 -0.55 8.28 7.76 2oewA1 THR 92 HA -0.14 0.20 0.97 -0.75 4.39 4.66 2oewA1 THR 92 HB -0.05 0.02 -0.25 -0.04 4.32 4.00 2oewA1 THR 92 HG23 -0.06 -0.00 -0.03 -0.04 1.22 1.08 2oewA1 PHE 93 H 0.23 0.69 0.40 -0.55 8.34 9.11 2oewA1 PHE 93 HA 0.05 0.16 0.85 -0.75 4.62 4.92 2oewA1 PHE 93 HB2 0.39 -0.01 0.17 -0.04 3.15 3.66 2oewA1 PHE 93 HB3 0.32 0.03 0.03 -0.04 3.06 3.40 2oewA1 PHE 93 HD2 0.15 0.04 0.05 -0.04 7.28 7.47 2oewA1 PHE 93 HE2 0.09 -0.02 -0.18 -0.04 7.38 7.22 2oewA1 PHE 93 HZ 0.04 0.01 -0.12 -0.04 7.32 7.21 2oewA1 THR 94 H -0.00 0.27 0.20 -0.55 8.28 8.20 2oewA1 THR 94 HA 0.28 0.27 0.96 -0.75 4.39 5.14 2oewA1 THR 94 HB -0.04 -0.02 0.12 -0.04 4.32 4.34 2oewA1 THR 94 HG23 0.03 -0.01 -0.24 -0.04 1.22 0.95 2oewA1 TRP 95 H 0.42 0.45 0.25 -0.55 7.97 8.55 2oewA1 TRP 95 HA 0.01 0.34 1.07 -0.75 4.62 5.28 2oewA1 TRP 95 HB2 0.02 -0.05 0.06 -0.04 3.23 3.22 2oewA1 TRP 95 HB3 -0.08 0.09 -0.02 -0.04 3.23 3.18 2oewA1 TRP 95 HD1 -0.26 0.00 -0.38 -0.04 7.22 6.54 2oewA1 TRP 95 HE1 -0.20 -0.07 -0.10 -0.04 10.20 9.78 2oewA1 TRP 95 HE3 -0.08 0.07 -0.28 -0.04 7.59 7.26 2oewA1 TRP 95 HZ2 -0.03 -0.03 -0.09 -0.04 7.44 7.24 2oewA1 TRP 95 HZ3 -0.01 0.17 -0.22 -0.04 7.13 7.02 2oewA1 TRP 95 HH2 0.02 0.02 -0.15 -0.04 7.19 7.03 2oewA1 LYS 96 H 0.12 0.58 0.25 -0.55 8.42 8.82 2oewA1 LYS 96 HA 0.09 0.12 0.94 -0.75 4.32 4.71 2oewA1 LYS 96 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 2oewA1 LYS 96 HB3 0.04 0.19 0.02 -0.04 1.79 2.00 2oewA1 LYS 96 HG2 0.03 0.02 -0.01 -0.04 1.46 1.46 2oewA1 LYS 96 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 2oewA1 LYS 96 HD2 -0.00 -0.05 -0.17 -0.04 1.69 1.43 2oewA1 LYS 96 HD3 -0.00 0.00 -0.07 -0.04 1.68 1.57 2oewA1 LYS 96 HE2 0.01 -0.03 -0.07 -0.04 2.99 2.86 2oewA1 LYS 96 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 2oewA1 ASP 97 H 0.04 0.60 0.31 -0.55 8.40 8.80 2oewA1 ASP 97 HA -0.09 -0.03 0.54 -0.75 4.63 4.29 2oewA1 ASP 97 HB2 0.02 0.07 0.16 -0.04 2.71 2.92 2oewA1 ASP 97 HB3 0.02 0.16 0.18 -0.04 2.70 3.02 2oewA1 ALA 98 H -0.41 0.02 0.16 -0.55 8.40 7.62 2oewA1 ALA 98 HA -0.17 0.20 0.22 -0.75 4.34 3.84 2oewA1 ALA 98 HB3 -0.76 0.02 -0.01 -0.04 1.41 0.62 2oewA1 PHE 99 H -0.09 -0.24 -0.21 -0.55 8.34 7.25 2oewA1 PHE 99 HA 0.06 0.22 0.62 -0.75 4.62 4.76 2oewA1 PHE 99 HB2 0.03 -0.14 0.04 -0.04 3.15 3.04 2oewA1 PHE 99 HB3 0.04 0.28 0.04 -0.04 3.06 3.38 2oewA1 PHE 99 HD2 0.05 -0.01 -0.07 -0.04 7.28 7.21 2oewA1 PHE 99 HE2 0.13 0.06 0.00 -0.04 7.38 7.52 2oewA1 PHE 99 HZ 0.17 0.03 -0.04 -0.04 7.32 7.44 2oewA1 ASP 100 H 0.11 -0.18 -0.04 -0.55 8.40 7.74 2oewA1 ASP 100 HA 0.10 0.11 0.39 -0.75 4.63 4.48 2oewA1 ASP 100 HB2 0.09 -0.11 0.15 -0.04 2.71 2.80 2oewA1 ASP 100 HB3 0.06 0.00 0.17 -0.04 2.70 2.89 2oewA1 LYS 101 H 0.07 0.23 0.28 -0.55 8.42 8.44 2oewA1 LYS 101 HA 0.05 0.10 0.41 -0.75 4.32 4.13 2oewA1 LYS 101 HB2 0.05 -0.05 -0.10 -0.04 1.87 1.73 2oewA1 LYS 101 HB3 0.06 0.05 0.09 -0.04 1.79 1.94 2oewA1 LYS 101 HG2 0.05 -0.09 0.16 -0.04 1.46 1.54 2oewA1 LYS 101 HG3 0.05 -0.00 0.03 -0.04 1.46 1.49 2oewA1 LYS 101 HD2 0.07 -0.00 0.10 -0.04 1.69 1.81 2oewA1 LYS 101 HD3 0.08 0.17 0.28 -0.04 1.68 2.18 2oewA1 LYS 101 HE2 0.05 -0.03 0.08 -0.04 2.99 3.05 2oewA1 LYS 101 HE3 0.05 -0.03 0.06 -0.04 2.99 3.02 2oewA1 GLY 102 H 0.05 0.08 -0.09 -0.55 8.43 7.93 2oewA1 GLY 102 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 2oewA1 GLY 102 HA3 0.05 0.29 0.78 -0.51 4.01 4.62 2oewA1 SER 103 H 0.06 0.73 0.11 -0.55 8.46 8.82 2oewA1 SER 103 HA 0.06 0.10 0.31 -0.75 4.49 4.21 2oewA1 SER 103 HB2 0.05 0.18 0.04 -0.04 3.95 4.19 2oewA1 SER 103 HB3 0.12 0.00 0.06 -0.04 3.93 4.07 2oewA1 LEU 104 H 0.08 0.24 0.06 -0.55 8.37 8.20 2oewA1 LEU 104 HA 0.05 0.09 0.51 -0.75 4.35 4.24 2oewA1 LEU 104 HB2 0.06 0.04 0.06 -0.04 1.64 1.75 2oewA1 LEU 104 HB3 0.04 0.05 0.15 -0.04 1.64 1.84 2oewA1 LEU 104 HG 0.05 -0.05 0.02 -0.04 1.64 1.61 2oewA1 LEU 104 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 2oewA1 LEU 104 HD23 0.04 0.01 -0.12 -0.04 0.89 0.77 2oewA1 PHE 105 H 0.20 -0.08 -0.71 -0.55 8.34 7.20 2oewA1 PHE 105 HA 0.01 0.15 0.64 -0.75 4.62 4.66 2oewA1 PHE 105 HB2 0.01 -0.03 0.03 -0.04 3.15 3.12 2oewA1 PHE 105 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 2oewA1 PHE 105 HD2 0.01 0.00 -0.12 -0.04 7.28 7.13 2oewA1 PHE 105 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2oewA1 PHE 105 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 2oewA1 GLY 106 H 0.14 0.33 -0.06 -0.55 8.43 8.29 2oewA1 GLY 106 HA2 -0.02 0.12 0.51 -0.51 4.01 4.11 2oewA1 GLY 106 HA3 0.10 -0.01 0.34 -0.51 4.01 3.93 2oewA1 GLY 107 H 0.05 0.13 0.21 -0.55 8.43 8.27 2oewA1 GLY 107 HA2 0.03 -0.03 0.34 -0.51 4.01 3.83 2oewA1 GLY 107 HA3 0.02 0.10 0.37 -0.51 4.01 4.00 2oewA1 SER 108 H 0.03 0.03 0.16 -0.55 8.46 8.13 2oewA1 SER 108 HA 0.04 0.32 0.53 -0.75 4.49 4.63 2oewA1 SER 108 HB2 0.03 0.03 0.14 -0.04 3.95 4.10 2oewA1 SER 108 HB3 0.03 -0.06 0.06 -0.04 3.93 3.91 2oewA1 VAL 109 H 0.04 0.29 0.10 -0.55 8.24 8.12 2oewA1 VAL 109 HA 0.04 0.22 0.99 -0.75 4.13 4.62 2oewA1 VAL 109 HB 0.04 -0.09 0.19 -0.04 2.12 2.22 2oewA1 VAL 109 HG13 0.04 0.01 0.01 -0.04 0.97 0.99 2oewA1 VAL 109 HG23 0.04 0.02 -0.07 -0.04 0.95 0.91 2oewA1 LYS 110 H 0.05 0.31 0.22 -0.55 8.42 8.44 2oewA1 LYS 110 HA 0.09 0.22 0.93 -0.75 4.32 4.81 2oewA1 LYS 110 HB2 0.05 0.02 -0.10 -0.04 1.87 1.80 2oewA1 LYS 110 HB3 0.07 -0.01 -0.10 -0.04 1.79 1.70 2oewA1 LYS 110 HG2 0.04 0.02 -0.27 -0.04 1.46 1.20 2oewA1 LYS 110 HG3 0.04 -0.12 -0.65 -0.04 1.46 0.69 2oewA1 LYS 110 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.53 2oewA1 LYS 110 HD3 0.03 0.04 -0.09 -0.04 1.68 1.62 2oewA1 LYS 110 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 2oewA1 LYS 110 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.81 2oewA1 LEU 111 H 0.19 0.46 0.23 -0.55 8.37 8.70 2oewA1 LEU 111 HA 0.06 0.09 0.63 -0.75 4.35 4.37 2oewA1 LEU 111 HB2 0.05 0.07 -0.09 -0.04 1.64 1.63 2oewA1 LEU 111 HB3 0.19 -0.05 0.06 -0.04 1.64 1.79 2oewA1 LEU 111 HG -0.31 -0.03 -0.31 -0.04 1.64 0.95 2oewA1 LEU 111 HD13 -0.06 -0.01 0.02 -0.04 0.93 0.84 2oewA1 LEU 111 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 2oewA1 ALA 112 H 0.04 0.21 0.14 -0.55 8.40 8.25 2oewA1 ALA 112 HA 0.24 0.36 0.98 -0.75 4.34 5.17 2oewA1 ALA 112 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 2oewA1 LEU 113 H 0.30 0.71 0.38 -0.55 8.37 9.23 2oewA1 LEU 113 HA 0.01 0.14 0.67 -0.75 4.35 4.43 2oewA1 LEU 113 HB2 -0.36 0.00 0.01 -0.04 1.64 1.25 2oewA1 LEU 113 HB3 0.03 -0.05 -0.03 -0.04 1.64 1.56 2oewA1 LEU 113 HG -0.11 -0.03 0.04 -0.04 1.64 1.50 2oewA1 LEU 113 HD13 -0.11 0.03 0.02 -0.04 0.93 0.83 2oewA1 LEU 113 HD23 -0.58 -0.02 -0.09 -0.04 0.89 0.16 2oewA1 ALA 114 H 0.05 0.22 0.10 -0.55 8.40 8.23 2oewA1 ALA 114 HA 0.05 0.27 1.01 -0.75 4.34 4.91 2oewA1 ALA 114 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 2oewA1 SER 115 H 0.42 0.32 -0.05 -0.55 8.46 8.61 2oewA1 SER 115 HA 0.14 0.24 0.88 -0.75 4.49 4.99 2oewA1 SER 115 HB2 0.08 0.20 -0.13 -0.04 3.95 4.06 2oewA1 SER 115 HB3 0.18 -0.08 -0.03 -0.04 3.93 3.96 2oewA1 LEU 116 H 0.10 0.31 0.18 -0.55 8.37 8.41 2oewA1 LEU 116 HA -0.03 0.08 0.58 -0.75 4.35 4.23 2oewA1 LEU 116 HB2 0.05 0.06 0.13 -0.04 1.64 1.84 2oewA1 LEU 116 HB3 -0.02 0.08 -0.04 -0.04 1.64 1.63 2oewA1 LEU 116 HG -0.10 -0.03 0.01 -0.04 1.64 1.49 2oewA1 LEU 116 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 2oewA1 LEU 116 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 2oewA1 GLY 117 H 0.04 0.14 -0.05 -0.55 8.43 8.02 2oewA1 GLY 117 HA2 -0.00 0.07 0.45 -0.51 4.01 4.01 2oewA1 GLY 117 HA3 0.03 0.44 0.31 -0.51 4.01 4.28 2oewA1 TYR 118 H 0.17 0.07 -0.33 -0.55 8.29 7.65 2oewA1 TYR 118 HA -0.06 0.12 0.36 -0.75 4.56 4.22 2oewA1 TYR 118 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 2oewA1 TYR 118 HB3 0.09 0.11 0.12 -0.04 2.98 3.26 2oewA1 TYR 118 HD2 0.11 0.04 0.03 -0.04 7.15 7.28 2oewA1 TYR 118 HE2 0.15 0.09 0.02 -0.04 6.85 7.06 2oewA1 GLU 119 H -0.04 0.38 -0.13 -0.55 8.60 8.26 2oewA1 GLU 119 HA -0.37 0.03 0.31 -0.75 4.29 3.50 2oewA1 GLU 119 HB2 -1.23 0.02 0.12 -0.04 2.09 0.96 2oewA1 GLU 119 HB3 -0.50 0.06 0.19 -0.04 1.99 1.69 2oewA1 GLU 119 HG2 -0.64 0.01 -0.04 -0.04 2.34 1.63 2oewA1 GLU 119 HG3 -0.25 -0.01 -0.32 -0.04 2.34 1.73 2oewA1 LYS 120 H -0.15 0.65 -0.19 -0.55 8.42 8.18 2oewA1 LYS 120 HA -0.06 -0.01 0.32 -0.75 4.32 3.83 2oewA1 LYS 120 HB2 -0.07 -0.05 0.08 -0.04 1.87 1.79 2oewA1 LYS 120 HB3 -0.19 0.01 0.08 -0.04 1.79 1.65 2oewA1 LYS 120 HG2 -0.04 0.12 0.11 -0.04 1.46 1.60 2oewA1 LYS 120 HG3 0.07 0.02 -0.20 -0.04 1.46 1.32 2oewA1 LYS 120 HD2 -0.11 -0.03 -0.05 -0.04 1.69 1.46 2oewA1 LYS 120 HD3 -0.20 -0.05 -0.08 -0.04 1.68 1.31 2oewA1 LYS 120 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 2oewA1 LYS 120 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.76 2oewA1 SER 121 H -0.11 0.41 -0.47 -0.55 8.46 7.75 2oewA1 SER 121 HA -0.01 0.04 0.55 -0.75 4.49 4.32 2oewA1 SER 121 HB2 -0.07 0.20 0.22 -0.04 3.95 4.26 2oewA1 SER 121 HB3 -0.06 -0.10 -0.00 -0.04 3.93 3.73 2oewA1 CYS 122 H -0.56 0.53 -0.11 -0.55 8.50 7.81 2oewA1 CYS 122 HA -0.51 0.02 0.34 -0.75 4.58 3.67 2oewA1 CYS 122 HB2 -2.19 0.12 0.05 -0.04 2.97 0.90 2oewA1 CYS 122 HB3 -2.27 -0.03 -0.03 -0.04 2.97 0.60 2oewA1 VAL 123 H -0.32 0.46 -0.17 -0.55 8.24 7.66 2oewA1 VAL 123 HA -0.00 0.08 0.40 -0.75 4.13 3.85 2oewA1 VAL 123 HB 0.07 0.05 0.10 -0.04 2.12 2.30 2oewA1 VAL 123 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.91 2oewA1 VAL 123 HG23 0.24 0.06 -0.05 -0.04 0.95 1.16 2oewA1 LEU 124 H -0.10 0.57 -0.21 -0.55 8.37 8.08 2oewA1 LEU 124 HA -0.34 -0.02 0.32 -0.75 4.35 3.55 2oewA1 LEU 124 HB2 -0.58 0.09 0.13 -0.04 1.64 1.23 2oewA1 LEU 124 HB3 -0.16 0.12 0.13 -0.04 1.64 1.68 2oewA1 LEU 124 HG -0.34 -0.01 -0.16 -0.04 1.64 1.10 2oewA1 LEU 124 HD13 -0.75 -0.03 0.02 -0.04 0.93 0.13 2oewA1 LEU 124 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 2oewA1 PHE 125 H -0.01 0.47 -0.28 -0.55 8.34 7.97 2oewA1 PHE 125 HA -0.07 0.02 0.40 -0.75 4.62 4.21 2oewA1 PHE 125 HB2 -0.08 0.09 0.12 -0.04 3.15 3.24 2oewA1 PHE 125 HB3 -0.18 0.21 0.15 -0.04 3.06 3.19 2oewA1 PHE 125 HD2 0.06 0.03 -0.16 -0.04 7.28 7.17 2oewA1 PHE 125 HE2 0.02 0.18 -0.04 -0.04 7.38 7.49 2oewA1 PHE 125 HZ -0.20 -0.02 -0.05 -0.04 7.32 7.01 2oewA1 ASN 126 H 0.06 0.49 -0.32 -0.55 8.53 8.21 2oewA1 ASN 126 HA 0.14 -0.05 0.41 -0.75 4.76 4.51 2oewA1 ASN 126 HB2 0.11 0.15 0.22 -0.04 2.88 3.32 2oewA1 ASN 126 HB3 0.12 -0.02 0.07 -0.04 2.79 2.92 2oewA1 ASN 126 HD21 0.38 0.38 0.12 -0.04 7.03 7.87 2oewA1 ASN 126 HD22 0.29 0.04 0.06 -0.04 7.74 8.09 2oewA1 CYS 127 H -0.06 0.47 -0.19 -0.55 8.50 8.17 2oewA1 CYS 127 HA -0.01 -0.01 0.45 -0.75 4.58 4.26 2oewA1 CYS 127 HB2 -0.04 0.18 0.10 -0.04 2.97 3.18 2oewA1 CYS 127 HB3 0.16 -0.06 -0.00 -0.04 2.97 3.03 2oewA1 ALA 128 H -0.29 0.56 -0.23 -0.55 8.40 7.89 2oewA1 ALA 128 HA -0.31 -0.01 0.48 -0.75 4.34 3.74 2oewA1 ALA 128 HB3 -1.42 0.04 0.14 -0.04 1.41 0.13 2oewA1 ALA 129 H -0.29 0.67 0.04 -0.55 8.40 8.27 2oewA1 ALA 129 HA 0.04 -0.08 0.32 -0.75 4.34 3.86 2oewA1 ALA 129 HB3 0.02 0.10 -0.09 -0.04 1.41 1.40 2oewA1 LEU 130 H -0.04 0.60 -0.20 -0.55 8.37 8.18 2oewA1 LEU 130 HA -0.01 0.04 0.47 -0.75 4.35 4.10 2oewA1 LEU 130 HB2 -0.00 0.08 0.12 -0.04 1.64 1.79 2oewA1 LEU 130 HB3 -0.06 0.06 0.11 -0.04 1.64 1.71 2oewA1 LEU 130 HG -0.09 -0.07 -0.18 -0.04 1.64 1.26 2oewA1 LEU 130 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 2oewA1 LEU 130 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2oewA1 ALA 131 H -0.10 0.53 -0.16 -0.55 8.40 8.12 2oewA1 ALA 131 HA -0.45 -0.05 0.54 -0.75 4.34 3.62 2oewA1 ALA 131 HB3 -0.04 0.06 0.19 -0.04 1.41 1.59 2oewA1 SER 132 H -0.02 0.66 -0.04 -0.55 8.46 8.50 2oewA1 SER 132 HA -0.01 0.00 0.40 -0.75 4.49 4.13 2oewA1 SER 132 HB2 0.26 0.06 0.15 -0.04 3.95 4.39 2oewA1 SER 132 HB3 0.18 0.05 0.12 -0.04 3.93 4.24 2oewA1 GLN 133 H -0.01 0.41 -0.35 -0.55 8.47 7.98 2oewA1 GLN 133 HA 0.05 0.02 0.47 -0.75 4.36 4.15 2oewA1 GLN 133 HB2 -0.00 0.12 0.20 -0.04 2.15 2.43 2oewA1 GLN 133 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.94 2oewA1 GLN 133 HG2 0.07 -0.11 -0.07 -0.04 2.40 2.26 2oewA1 GLN 133 HG3 0.06 0.34 0.10 -0.04 2.39 2.85 2oewA1 GLN 133 HE21 0.07 -0.13 0.01 -0.04 6.97 6.87 2oewA1 GLN 133 HE22 0.08 0.47 0.02 -0.04 7.69 8.22 2oewA1 ILE 134 H -0.10 0.65 -0.00 -0.55 8.25 8.24 2oewA1 ILE 134 HA -0.05 0.03 0.41 -0.75 4.18 3.82 2oewA1 ILE 134 HB -0.30 0.08 0.14 -0.04 1.89 1.77 2oewA1 ILE 134 HG12 -0.04 0.13 -0.24 -0.04 1.49 1.30 2oewA1 ILE 134 HG13 -0.07 0.01 -0.01 -0.04 1.21 1.10 2oewA1 ILE 134 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2oewA1 ILE 134 HD13 -0.18 -0.03 -0.23 -0.04 0.88 0.40 2oewA1 ALA 135 H -0.19 0.73 -0.17 -0.55 8.40 8.22 2oewA1 ALA 135 HA -0.26 -0.05 0.32 -0.75 4.34 3.59 2oewA1 ALA 135 HB3 -0.95 0.00 0.09 -0.04 1.41 0.51 2oewA1 ALA 136 H -0.09 0.70 -0.10 -0.55 8.40 8.36 2oewA1 ALA 136 HA -0.03 -0.03 0.32 -0.75 4.34 3.85 2oewA1 ALA 136 HB3 0.16 0.02 -0.02 -0.04 1.41 1.54 2oewA1 GLU 137 H -0.04 0.38 -0.54 -0.55 8.60 7.85 2oewA1 GLU 137 HA 0.01 0.00 0.36 -0.75 4.29 3.91 2oewA1 GLU 137 HB2 -0.00 0.00 0.14 -0.04 2.09 2.18 2oewA1 GLU 137 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 2oewA1 GLU 137 HG2 0.00 -0.07 0.10 -0.04 2.34 2.34 2oewA1 GLU 137 HG3 0.02 0.00 0.07 -0.04 2.34 2.39 2oewA1 GLN 138 H -0.10 0.44 -0.48 -0.55 8.47 7.78 2oewA1 GLN 138 HA -0.05 0.02 0.34 -0.75 4.36 3.91 2oewA1 GLN 138 HB2 -0.14 0.10 0.01 -0.04 2.15 2.08 2oewA1 GLN 138 HB3 -0.09 -0.16 -0.00 -0.04 2.02 1.72 2oewA1 GLN 138 HG2 -0.10 0.40 0.08 -0.04 2.40 2.74 2oewA1 GLN 138 HG3 -0.12 -0.11 -0.01 -0.04 2.39 2.10 2oewA1 GLN 138 HE21 -0.06 -0.10 -0.03 -0.04 6.97 6.74 2oewA1 GLN 138 HE22 -0.04 0.23 -0.06 -0.04 7.69 7.77 2oewA1 ASN 139 H -0.05 0.07 0.15 -0.55 8.53 8.16 2oewA1 ASN 139 HA -0.01 0.15 0.61 -0.75 4.76 4.76 2oewA1 ASN 139 HB2 -0.02 0.10 0.11 -0.04 2.88 3.03 2oewA1 ASN 139 HB3 -0.03 -0.10 0.17 -0.04 2.79 2.79 2oewA1 ASN 139 HD21 0.00 0.05 -0.03 -0.04 7.03 7.01 2oewA1 ASN 139 HD22 -0.00 -0.00 0.13 -0.04 7.74 7.83 2oewA1 LEU 140 H -0.00 0.26 0.17 -0.55 8.37 8.24 2oewA1 LEU 140 HA -0.04 0.09 0.56 -0.75 4.35 4.20 2oewA1 LEU 140 HB2 0.04 0.03 0.05 -0.04 1.64 1.71 2oewA1 LEU 140 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2oewA1 LEU 140 HG -0.04 -0.02 -0.03 -0.04 1.64 1.51 2oewA1 LEU 140 HD13 -0.16 -0.00 -0.31 -0.04 0.93 0.42 2oewA1 LEU 140 HD23 -0.02 0.04 -0.00 -0.04 0.89 0.86 2oewA1 ASP 141 H -0.00 0.10 -0.10 -0.55 8.40 7.85 2oewA1 ASP 141 HA -0.01 0.26 0.92 -0.75 4.63 5.04 2oewA1 ASP 141 HB2 -0.00 0.03 0.17 -0.04 2.71 2.87 2oewA1 ASP 141 HB3 0.00 0.02 0.06 -0.04 2.70 2.75 2oewA1 ASN 142 H -0.02 0.34 -0.69 -0.55 8.53 7.61 2oewA1 ASN 142 HA -0.02 0.13 0.53 -0.75 4.76 4.65 2oewA1 ASN 142 HB2 -0.02 0.13 0.08 -0.04 2.88 3.03 2oewA1 ASN 142 HB3 -0.02 0.01 -0.14 -0.04 2.79 2.59 2oewA1 ASN 142 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 2oewA1 ASN 142 HD22 -0.03 0.14 0.05 -0.04 7.74 7.86 2oewA1 ASP 143 H -0.02 0.23 0.12 -0.55 8.40 8.18 2oewA1 ASP 143 HA -0.03 0.14 0.12 -0.75 4.63 4.11 2oewA1 ASP 143 HB2 -0.02 0.08 0.11 -0.04 2.71 2.84 2oewA1 ASP 143 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 2oewA1 GLU 144 H -0.03 0.11 -0.07 -0.55 8.60 8.06 2oewA1 GLU 144 HA -0.05 0.00 0.67 -0.75 4.29 4.16 2oewA1 GLU 144 HB2 -0.03 0.00 0.10 -0.04 2.09 2.11 2oewA1 GLU 144 HB3 -0.05 0.00 0.00 -0.04 1.99 1.90 2oewA1 GLU 144 HG2 -0.04 0.00 0.03 -0.04 2.34 2.29 2oewA1 GLU 144 HG3 -0.05 -0.01 0.11 -0.04 2.34 2.35 2oewA1 GLY 145 H -0.05 0.23 -0.21 -0.55 8.43 7.86 2oewA1 GLY 145 HA2 -0.08 0.04 0.58 -0.51 4.01 4.03 2oewA1 GLY 145 HA3 -0.06 0.41 0.37 -0.51 4.01 4.22 2oewA1 LEU 146 H -0.07 0.43 0.04 -0.55 8.37 8.23 2oewA1 LEU 146 HA -0.11 0.06 0.43 -0.75 4.35 3.98 2oewA1 LEU 146 HB2 -0.06 0.03 0.14 -0.04 1.64 1.71 2oewA1 LEU 146 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 2oewA1 LEU 146 HG -0.07 -0.02 0.03 -0.04 1.64 1.55 2oewA1 LEU 146 HD13 -0.05 -0.03 0.08 -0.04 0.93 0.89 2oewA1 LEU 146 HD23 -0.03 0.00 -0.06 -0.04 0.89 0.75 2oewA1 LYS 147 H -0.09 0.26 -0.28 -0.55 8.42 7.76 2oewA1 LYS 147 HA -0.14 0.09 0.52 -0.75 4.32 4.04 2oewA1 LYS 147 HB2 -0.06 0.03 0.16 -0.04 1.87 1.97 2oewA1 LYS 147 HB3 -0.07 0.02 -0.03 -0.04 1.79 1.67 2oewA1 LYS 147 HG2 -0.00 0.03 0.02 -0.04 1.46 1.46 2oewA1 LYS 147 HG3 -0.00 0.01 0.02 -0.04 1.46 1.44 2oewA1 LYS 147 HD2 -0.05 0.00 0.04 -0.04 1.69 1.64 2oewA1 LYS 147 HD3 0.12 0.03 0.01 -0.04 1.68 1.80 2oewA1 LYS 147 HE2 0.02 0.04 0.03 -0.04 2.99 3.03 2oewA1 LYS 147 HE3 -0.05 -0.03 0.12 -0.04 2.99 2.99 2oewA1 ILE 148 H -0.12 0.40 -0.20 -0.55 8.25 7.77 2oewA1 ILE 148 HA -0.25 0.02 0.53 -0.75 4.18 3.72 2oewA1 ILE 148 HB -0.11 0.09 0.25 -0.04 1.89 2.07 2oewA1 ILE 148 HG12 -0.16 -0.04 0.05 -0.04 1.49 1.30 2oewA1 ILE 148 HG13 -0.12 -0.02 0.06 -0.04 1.21 1.09 2oewA1 ILE 148 HG23 -0.11 -0.01 -0.09 -0.04 0.93 0.68 2oewA1 ILE 148 HD13 -0.08 -0.01 0.01 -0.04 0.88 0.76 2oewA1 ALA 149 H -0.16 0.69 -0.08 -0.55 8.40 8.31 2oewA1 ALA 149 HA -0.30 -0.02 0.41 -0.75 4.34 3.67 2oewA1 ALA 149 HB3 -0.20 0.03 0.05 -0.04 1.41 1.26 2oewA1 ALA 150 H -0.18 0.46 -0.20 -0.55 8.40 7.93 2oewA1 ALA 150 HA 0.01 0.03 0.49 -0.75 4.34 4.11 2oewA1 ALA 150 HB3 -0.47 0.01 0.11 -0.04 1.41 1.01 2oewA1 LYS 151 H -0.12 0.56 -0.06 -0.55 8.42 8.25 2oewA1 LYS 151 HA 0.01 0.01 0.51 -0.75 4.32 4.10 2oewA1 LYS 151 HB2 -0.10 0.01 0.16 -0.04 1.87 1.90 2oewA1 LYS 151 HB3 -0.27 0.11 0.21 -0.04 1.79 1.80 2oewA1 LYS 151 HG2 -0.11 -0.04 -0.22 -0.04 1.46 1.04 2oewA1 LYS 151 HG3 -0.08 -0.01 0.03 -0.04 1.46 1.36 2oewA1 LYS 151 HD2 -0.25 -0.01 0.01 -0.04 1.69 1.40 2oewA1 LYS 151 HD3 -0.57 -0.01 -0.05 -0.04 1.68 1.01 2oewA1 LYS 151 HE2 -0.15 -0.04 -0.01 -0.04 2.99 2.75 2oewA1 LYS 151 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.80 2oewA1 HIS 152 H -0.15 0.55 -0.18 -0.55 8.41 8.10 2oewA1 HIS 152 HA -0.00 0.04 0.46 -0.75 4.63 4.37 2oewA1 HIS 152 HB2 -0.24 0.12 0.13 -0.04 3.26 3.22 2oewA1 HIS 152 HB3 -0.15 -0.00 -0.04 -0.04 3.20 2.97 2oewA1 HIS 152 HD2 -0.15 0.01 -0.14 -0.04 6.97 6.64 2oewA1 HIS 152 HE1 -0.18 -0.02 -0.02 -0.04 7.75 7.49 2oewA1 TYR 153 H -0.03 0.60 -0.04 -0.55 8.29 8.27 2oewA1 TYR 153 HA 0.06 -0.00 0.52 -0.75 4.56 4.38 2oewA1 TYR 153 HB2 0.00 0.12 0.23 -0.04 3.06 3.37 2oewA1 TYR 153 HB3 0.02 0.11 0.06 -0.04 2.98 3.13 2oewA1 TYR 153 HD2 0.00 -0.04 -0.06 -0.04 7.15 7.01 2oewA1 TYR 153 HE2 -0.12 0.06 -0.05 -0.04 6.85 6.70 2oewA1 GLN 154 H 0.15 0.60 -0.13 -0.55 8.47 8.54 2oewA1 GLN 154 HA 0.06 -0.00 0.52 -0.75 4.36 4.18 2oewA1 GLN 154 HB2 0.10 0.13 0.20 -0.04 2.15 2.54 2oewA1 GLN 154 HB3 0.07 0.02 0.19 -0.04 2.02 2.26 2oewA1 GLN 154 HG2 0.08 -0.04 0.12 -0.04 2.40 2.52 2oewA1 GLN 154 HG3 0.15 0.04 0.13 -0.04 2.39 2.66 2oewA1 GLN 154 HE21 0.33 -0.01 -0.02 -0.04 6.97 7.23 2oewA1 GLN 154 HE22 0.20 0.21 -0.17 -0.04 7.69 7.89 2oewA1 PHE 155 H 0.20 0.41 -0.23 -0.55 8.34 8.17 2oewA1 PHE 155 HA -0.04 0.06 0.54 -0.75 4.62 4.43 2oewA1 PHE 155 HB2 -0.00 0.05 0.14 -0.04 3.15 3.30 2oewA1 PHE 155 HB3 0.01 0.09 0.22 -0.04 3.06 3.35 2oewA1 PHE 155 HD2 -0.11 0.04 -0.07 -0.04 7.28 7.11 2oewA1 PHE 155 HE2 -0.18 -0.00 -0.24 -0.04 7.38 6.92 2oewA1 PHE 155 HZ -0.22 -0.05 -0.08 -0.04 7.32 6.92 2oewA1 ALA 156 H 0.11 0.68 -0.06 -0.55 8.40 8.58 2oewA1 ALA 156 HA -0.50 -0.02 0.43 -0.75 4.34 3.50 2oewA1 ALA 156 HB3 -0.02 0.02 0.16 -0.04 1.41 1.52 2oewA1 SER 157 H 0.01 0.65 -0.10 -0.55 8.46 8.47 2oewA1 SER 157 HA 0.11 0.03 0.58 -0.75 4.49 4.45 2oewA1 SER 157 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 2oewA1 SER 157 HB3 -0.02 0.03 0.16 -0.04 3.93 4.07 2oewA1 GLY 158 H -0.14 0.53 -0.19 -0.55 8.43 8.09 2oewA1 GLY 158 HA2 -0.08 -0.07 0.22 -0.51 4.01 3.57 2oewA1 GLY 158 HA3 -0.15 0.42 0.22 -0.51 4.01 3.98 2oewA1 ALA 159 H -0.50 0.36 -0.42 -0.55 8.40 7.29 2oewA1 ALA 159 HA -0.37 0.04 0.39 -0.75 4.34 3.65 2oewA1 ALA 159 HB3 -0.93 0.00 0.03 -0.04 1.41 0.48 2oewA1 PHE 160 H -0.30 0.66 0.03 -0.55 8.34 8.18 2oewA1 PHE 160 HA -0.09 -0.01 0.57 -0.75 4.62 4.33 2oewA1 PHE 160 HB2 -0.10 0.12 0.19 -0.04 3.15 3.32 2oewA1 PHE 160 HB3 -0.05 0.14 0.07 -0.04 3.06 3.18 2oewA1 PHE 160 HD2 -0.12 0.01 -0.13 -0.04 7.28 7.00 2oewA1 PHE 160 HE2 -0.76 -0.01 -0.06 -0.04 7.38 6.51 2oewA1 PHE 160 HZ -0.37 -0.03 -0.12 -0.04 7.32 6.76 2oewA1 LEU 161 H 0.04 0.61 -0.18 -0.55 8.37 8.29 2oewA1 LEU 161 HA 0.03 -0.04 0.23 -0.75 4.35 3.82 2oewA1 LEU 161 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 2oewA1 LEU 161 HB3 -0.00 0.14 0.04 -0.04 1.64 1.77 2oewA1 LEU 161 HG -0.00 -0.03 -0.08 -0.04 1.64 1.49 2oewA1 LEU 161 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2oewA1 LEU 161 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2oewA1 HIS 162 H 0.04 0.42 -0.38 -0.55 8.41 7.95 2oewA1 HIS 162 HA -0.03 0.01 0.51 -0.75 4.63 4.37 2oewA1 HIS 162 HB2 -0.10 0.13 0.18 -0.04 3.26 3.42 2oewA1 HIS 162 HB3 -0.12 0.11 0.12 -0.04 3.20 3.27 2oewA1 HIS 162 HD2 -0.00 -0.01 -0.15 -0.04 6.97 6.77 2oewA1 HIS 162 HE1 0.01 0.02 0.04 -0.04 7.75 7.78 2oewA1 ILE 163 H 0.06 0.48 -0.21 -0.55 8.25 8.03 2oewA1 ILE 163 HA 0.00 0.02 0.51 -0.75 4.18 3.96 2oewA1 ILE 163 HB 0.13 0.11 0.18 -0.04 1.89 2.27 2oewA1 ILE 163 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 2oewA1 ILE 163 HG13 0.02 0.32 0.13 -0.04 1.21 1.64 2oewA1 ILE 163 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.92 2oewA1 ILE 163 HD13 0.14 -0.05 -0.06 -0.04 0.88 0.87 2oewA1 LYS 164 H 0.04 0.56 -0.09 -0.55 8.42 8.37 2oewA1 LYS 164 HA 0.02 -0.05 0.41 -0.75 4.32 3.94 2oewA1 LYS 164 HB2 0.02 -0.06 -0.01 -0.04 1.87 1.78 2oewA1 LYS 164 HB3 0.01 0.17 0.10 -0.04 1.79 2.03 2oewA1 LYS 164 HG2 -0.01 0.05 -0.42 -0.04 1.46 1.04 2oewA1 LYS 164 HG3 -0.00 -0.12 0.04 -0.04 1.46 1.33 2oewA1 LYS 164 HD2 -0.00 -0.06 0.03 -0.04 1.69 1.62 2oewA1 LYS 164 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.68 2oewA1 LYS 164 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.92 2oewA1 LYS 164 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2oewA1 GLU 165 H -0.06 0.49 -0.27 -0.55 8.60 8.22 2oewA1 GLU 165 HA -0.04 0.02 0.43 -0.75 4.29 3.94 2oewA1 GLU 165 HB2 -0.14 0.12 0.13 -0.04 2.09 2.16 2oewA1 GLU 165 HB3 -0.08 -0.05 0.09 -0.04 1.99 1.91 2oewA1 GLU 165 HG2 -0.03 0.21 0.07 -0.04 2.34 2.54 2oewA1 GLU 165 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.24 2oewA1 THR 166 H -0.09 0.26 -0.50 -0.55 8.28 7.40 2oewA1 THR 166 HA -0.08 0.13 0.66 -0.75 4.39 4.34 2oewA1 THR 166 HB -0.37 0.16 0.05 -0.04 4.32 4.12 2oewA1 THR 166 HG23 -0.06 -0.04 -0.11 -0.04 1.22 0.98 2oewA1 VAL 167 H -0.03 0.66 0.14 -0.55 8.24 8.46 2oewA1 VAL 167 HA 0.00 -0.00 0.20 -0.75 4.13 3.58 2oewA1 VAL 167 HB 0.01 -0.05 -0.07 -0.04 2.12 1.96 2oewA1 VAL 167 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.92 2oewA1 VAL 167 HG23 0.02 0.07 0.09 -0.04 0.95 1.08 2oewA1 LEU 168 H -0.01 0.14 -0.25 -0.55 8.37 7.69 2oewA1 LEU 168 HA -0.01 0.12 0.31 -0.75 4.35 4.02 2oewA1 LEU 168 HB2 -0.01 0.00 0.09 -0.04 1.64 1.68 2oewA1 LEU 168 HB3 -0.01 0.05 -0.01 -0.04 1.64 1.63 2oewA1 LEU 168 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 2oewA1 LEU 168 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 2oewA1 LEU 168 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2oewA1 SER 169 H -0.02 0.11 -0.01 -0.55 8.46 7.99 2oewA1 SER 169 HA -0.02 0.08 0.46 -0.75 4.49 4.26 2oewA1 SER 169 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 2oewA1 SER 169 HB3 -0.02 0.02 -0.03 -0.04 3.93 3.86 2oewA1 ALA 170 H -0.01 0.30 -0.52 -0.55 8.40 7.62 2oewA1 ALA 170 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2oewA1 ALA 170 HB3 0.01 -0.00 0.01 -0.04 1.41 1.38 2oewA1 LEU 171 H -0.00 0.45 -0.38 -0.55 8.37 7.89 2oewA1 LEU 171 HA 0.02 -0.03 0.72 -0.75 4.35 4.30 2oewA1 LEU 171 HB2 -0.00 0.26 0.09 -0.04 1.64 1.94 2oewA1 LEU 171 HB3 -0.03 -0.11 -0.02 -0.04 1.64 1.44 2oewA1 LEU 171 HG 0.03 -0.17 -0.08 -0.04 1.64 1.39 2oewA1 LEU 171 HD13 0.08 0.04 -0.26 -0.04 0.93 0.76 2oewA1 LEU 171 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.74 2oewA1 SER 172 H -0.03 -0.03 0.13 -0.55 8.46 7.97 2oewA1 SER 172 HA -0.02 0.19 0.70 -0.75 4.49 4.61 2oewA1 SER 172 HB2 -0.01 0.06 0.09 -0.04 3.95 4.04 2oewA1 SER 172 HB3 -0.04 -0.12 0.15 -0.04 3.93 3.89 2oewA1 ARG 173 H -0.07 -0.03 -0.01 -0.55 8.46 7.81 2oewA1 ARG 173 HA -0.03 0.21 0.63 -0.75 4.34 4.40 2oewA1 ARG 173 HB2 -0.09 -0.04 -0.06 -0.04 1.90 1.67 2oewA1 ARG 173 HB3 -0.04 0.03 0.10 -0.04 1.80 1.84 2oewA1 ARG 173 HG2 -0.04 -0.07 -0.22 -0.04 1.67 1.29 2oewA1 ARG 173 HG3 -0.06 0.01 -0.02 -0.04 1.67 1.56 2oewA1 ARG 173 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.18 2oewA1 ARG 173 HD3 -0.02 0.06 -0.02 -0.04 3.22 3.19 2oewA1 GLU 174 H -0.02 0.10 0.11 -0.55 8.60 8.23 2oewA1 GLU 174 HA -0.01 0.12 0.63 -0.75 4.29 4.28 2oewA1 GLU 174 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 2oewA1 GLU 174 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2oewA1 GLU 174 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 2oewA1 GLU 174 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 2oewA1 PRO 175 HA -0.03 0.03 0.27 -0.51 4.44 4.21 2oewA1 PRO 175 HB2 0.02 0.06 -0.08 -0.04 2.28 2.24 2oewA1 PRO 175 HB3 0.02 0.05 -0.02 -0.04 2.02 2.04 2oewA1 PRO 175 HG2 0.01 -0.04 -0.08 -0.04 2.03 1.87 2oewA1 PRO 175 HG3 0.01 0.06 -0.05 -0.04 2.03 2.00 2oewA1 PRO 175 HD2 -0.00 0.01 0.17 -0.04 3.68 3.82 2oewA1 PRO 175 HD3 -0.01 0.31 0.19 -0.04 3.65 4.10 2oewA1 THR 176 H 0.04 0.08 0.06 -0.55 8.28 7.91 2oewA1 THR 176 HA 0.02 0.19 0.63 -0.75 4.39 4.47 2oewA1 THR 176 HB 0.02 -0.16 0.09 -0.04 4.32 4.23 2oewA1 THR 176 HG23 0.06 0.05 -0.09 -0.04 1.22 1.20 2oewA1 VAL 177 H 0.04 0.17 0.13 -0.55 8.24 8.03 2oewA1 VAL 177 HA 0.04 0.15 0.25 -0.75 4.13 3.82 2oewA1 VAL 177 HB 0.09 -0.03 0.08 -0.04 2.12 2.21 2oewA1 VAL 177 HG13 0.05 0.01 -0.00 -0.04 0.97 0.98 2oewA1 VAL 177 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 2oewA1 ASP 178 H 0.03 0.03 -0.14 -0.55 8.40 7.77 2oewA1 ASP 178 HA 0.36 0.09 0.26 -0.75 4.63 4.58 2oewA1 ASP 178 HB2 -0.48 0.15 0.07 -0.04 2.71 2.40 2oewA1 ASP 178 HB3 -0.13 -0.15 0.16 -0.04 2.70 2.54 2oewA1 ILE 179 H -0.03 0.14 -0.45 -0.55 8.25 7.36 2oewA1 ILE 179 HA 0.13 0.23 0.86 -0.75 4.18 4.64 2oewA1 ILE 179 HB 0.03 0.04 0.07 -0.04 1.89 1.99 2oewA1 ILE 179 HG12 -0.07 -0.14 -0.07 -0.04 1.49 1.17 2oewA1 ILE 179 HG13 0.01 0.13 -0.19 -0.04 1.21 1.12 2oewA1 ILE 179 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.54 2oewA1 ILE 179 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.79 2oewA1 SER 180 H 0.05 0.29 -0.31 -0.55 8.46 7.94 2oewA1 SER 180 HA 0.03 0.16 0.47 -0.75 4.49 4.39 2oewA1 SER 180 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2oewA1 SER 180 HB3 0.03 0.13 -0.01 -0.04 3.93 4.04 2oewA1 PRO 181 HA 0.02 0.07 0.26 -0.51 4.44 4.28 2oewA1 PRO 181 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 2oewA1 PRO 181 HB3 0.00 0.17 0.15 -0.04 2.02 2.30 2oewA1 PRO 181 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 2oewA1 PRO 181 HG3 0.00 0.17 0.18 -0.04 2.03 2.34 2oewA1 PRO 181 HD2 0.01 0.07 0.19 -0.04 3.68 3.90 2oewA1 PRO 181 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 2oewA1 ASP 182 H 0.01 0.10 -0.34 -0.55 8.40 7.62 2oewA1 ASP 182 HA -0.00 0.00 0.37 -0.75 4.63 4.25 2oewA1 ASP 182 HB2 0.01 0.00 0.07 -0.04 2.71 2.74 2oewA1 ASP 182 HB3 0.00 0.00 -0.01 -0.04 2.70 2.65 2oewA1 THR 183 H 0.03 0.29 -0.06 -0.55 8.28 7.99 2oewA1 THR 183 HA -0.02 0.05 0.43 -0.75 4.39 4.09 2oewA1 THR 183 HB 0.11 0.21 0.04 -0.04 4.32 4.63 2oewA1 THR 183 HG23 0.10 -0.05 -0.08 -0.04 1.22 1.15 2oewA1 VAL 184 H 0.04 0.41 -0.21 -0.55 8.24 7.94 2oewA1 VAL 184 HA -0.16 0.02 0.48 -0.75 4.13 3.71 2oewA1 VAL 184 HB 0.10 0.14 -0.13 -0.04 2.12 2.18 2oewA1 VAL 184 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.88 2oewA1 VAL 184 HG23 0.29 0.04 0.06 -0.04 0.95 1.30 2oewA1 GLY 185 H -0.00 0.53 -0.21 -0.55 8.43 8.20 2oewA1 GLY 185 HA2 -0.01 0.03 0.50 -0.51 4.01 4.02 2oewA1 GLY 185 HA3 -0.02 0.10 0.30 -0.51 4.01 3.88 2oewA1 THR 186 H -0.04 0.47 -0.12 -0.55 8.28 8.04 2oewA1 THR 186 HA -0.05 0.01 0.48 -0.75 4.39 4.07 2oewA1 THR 186 HB -0.07 0.16 0.20 -0.04 4.32 4.56 2oewA1 THR 186 HG23 -0.06 -0.01 -0.16 -0.04 1.22 0.95 2oewA1 LEU 187 H -0.18 0.76 0.01 -0.55 8.37 8.42 2oewA1 LEU 187 HA -0.21 -0.02 0.47 -0.75 4.35 3.83 2oewA1 LEU 187 HB2 -0.81 0.06 0.12 -0.04 1.64 0.97 2oewA1 LEU 187 HB3 -1.40 -0.04 -0.02 -0.04 1.64 0.14 2oewA1 LEU 187 HG -0.23 0.17 0.04 -0.04 1.64 1.58 2oewA1 LEU 187 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 2oewA1 LEU 187 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 2oewA1 SER 188 H -0.10 0.51 -0.42 -0.55 8.46 7.90 2oewA1 SER 188 HA 0.14 -0.00 0.58 -0.75 4.49 4.46 2oewA1 SER 188 HB2 0.05 0.13 0.16 -0.04 3.95 4.25 2oewA1 SER 188 HB3 -0.02 0.16 0.16 -0.04 3.93 4.19 2oewA1 LEU 189 H -0.07 0.43 -0.13 -0.55 8.37 8.06 2oewA1 LEU 189 HA -0.15 0.00 0.36 -0.75 4.35 3.81 2oewA1 LEU 189 HB2 -0.06 0.12 0.17 -0.04 1.64 1.83 2oewA1 LEU 189 HB3 -0.07 0.01 0.04 -0.04 1.64 1.58 2oewA1 LEU 189 HG -0.05 0.01 0.01 -0.04 1.64 1.57 2oewA1 LEU 189 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.84 2oewA1 LEU 189 HD23 -0.10 -0.01 0.06 -0.04 0.89 0.80 2oewA1 ILE 190 H -0.08 0.64 -0.01 -0.55 8.25 8.26 2oewA1 ILE 190 HA -0.12 0.00 0.40 -0.75 4.18 3.70 2oewA1 ILE 190 HB -0.04 0.09 0.12 -0.04 1.89 2.02 2oewA1 ILE 190 HG12 0.00 -0.05 -0.00 -0.04 1.49 1.40 2oewA1 ILE 190 HG13 -0.05 0.23 0.08 -0.04 1.21 1.43 2oewA1 ILE 190 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2oewA1 ILE 190 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2oewA1 MET 191 H -0.01 0.59 -0.18 -0.55 8.47 8.32 2oewA1 MET 191 HA -0.06 0.01 0.40 -0.75 4.52 4.11 2oewA1 MET 191 HB2 0.11 0.09 0.12 -0.04 2.15 2.43 2oewA1 MET 191 HB3 0.18 0.07 0.13 -0.04 2.03 2.37 2oewA1 MET 191 HG2 0.27 0.28 0.04 -0.04 2.63 3.18 2oewA1 MET 191 HG3 0.32 -0.09 -0.07 -0.04 2.56 2.68 2oewA1 MET 191 HE3 0.21 0.00 -0.12 -0.04 2.10 2.15 2oewA1 LEU 192 H -0.13 0.48 -0.23 -0.55 8.37 7.94 2oewA1 LEU 192 HA -0.13 -0.02 0.35 -0.75 4.35 3.79 2oewA1 LEU 192 HB2 -0.20 0.14 0.11 -0.04 1.64 1.64 2oewA1 LEU 192 HB3 -0.46 0.10 0.10 -0.04 1.64 1.33 2oewA1 LEU 192 HG -0.58 -0.06 -0.13 -0.04 1.64 0.83 2oewA1 LEU 192 HD13 -0.10 -0.03 -0.28 -0.04 0.93 0.48 2oewA1 LEU 192 HD23 -0.42 0.01 -0.08 -0.04 0.89 0.35 2oewA1 ALA 193 H -0.34 0.81 -0.07 -0.55 8.40 8.25 2oewA1 ALA 193 HA -0.27 -0.05 0.42 -0.75 4.34 3.69 2oewA1 ALA 193 HB3 -1.05 0.05 0.03 -0.04 1.41 0.39 2oewA1 GLN 194 H -0.32 0.66 -0.11 -0.55 8.47 8.15 2oewA1 GLN 194 HA 0.06 -0.03 0.33 -0.75 4.36 3.96 2oewA1 GLN 194 HB2 -0.73 0.11 0.15 -0.04 2.15 1.64 2oewA1 GLN 194 HB3 -0.63 -0.04 0.03 -0.04 2.02 1.35 2oewA1 GLN 194 HG2 0.24 -0.05 0.03 -0.04 2.40 2.58 2oewA1 GLN 194 HG3 -0.05 0.16 0.06 -0.04 2.39 2.53 2oewA1 GLN 194 HE21 0.22 0.53 0.15 -0.04 6.97 7.83 2oewA1 GLN 194 HE22 -0.33 -0.01 0.03 -0.04 7.69 7.34 2oewA1 ALA 195 H -0.18 0.65 -0.13 -0.55 8.40 8.19 2oewA1 ALA 195 HA 0.14 0.02 0.46 -0.75 4.34 4.20 2oewA1 ALA 195 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 2oewA1 GLN 196 H 0.04 0.61 -0.21 -0.55 8.47 8.36 2oewA1 GLN 196 HA 0.34 -0.07 0.31 -0.75 4.36 4.19 2oewA1 GLN 196 HB2 0.28 -0.06 0.10 -0.04 2.15 2.42 2oewA1 GLN 196 HB3 0.19 0.26 0.23 -0.04 2.02 2.65 2oewA1 GLN 196 HG2 0.20 -0.02 -0.09 -0.04 2.40 2.46 2oewA1 GLN 196 HG3 0.19 -0.01 -0.22 -0.04 2.39 2.30 2oewA1 GLN 196 HE21 0.08 0.15 0.23 -0.04 6.97 7.39 2oewA1 GLN 196 HE22 0.10 0.44 0.20 -0.04 7.69 8.38 2oewA1 GLU 197 H 0.14 0.61 -0.00 -0.55 8.60 8.80 2oewA1 GLU 197 HA 0.27 -0.02 0.50 -0.75 4.29 4.29 2oewA1 GLU 197 HB2 0.39 0.00 0.09 -0.04 2.09 2.54 2oewA1 GLU 197 HB3 0.33 0.16 0.14 -0.04 1.99 2.57 2oewA1 GLU 197 HG2 0.44 0.02 -0.33 -0.04 2.34 2.43 2oewA1 GLU 197 HG3 0.29 -0.08 0.03 -0.04 2.34 2.54 2oewA1 VAL 198 H 0.16 0.57 -0.35 -0.55 8.24 8.06 2oewA1 VAL 198 HA 0.11 -0.01 0.51 -0.75 4.13 3.99 2oewA1 VAL 198 HB -0.08 0.24 0.20 -0.04 2.12 2.45 2oewA1 VAL 198 HG13 -0.21 -0.03 -0.01 -0.04 0.97 0.67 2oewA1 VAL 198 HG23 0.07 0.04 -0.04 -0.04 0.95 0.98 2oewA1 PHE 199 H 0.13 0.45 -0.01 -0.55 8.34 8.36 2oewA1 PHE 199 HA 0.06 0.00 0.52 -0.75 4.62 4.45 2oewA1 PHE 199 HB2 0.10 0.06 0.15 -0.04 3.15 3.42 2oewA1 PHE 199 HB3 0.07 -0.05 0.03 -0.04 3.06 3.06 2oewA1 PHE 199 HD2 0.05 -0.05 -0.07 -0.04 7.28 7.17 2oewA1 PHE 199 HE2 0.03 -0.04 -0.01 -0.04 7.38 7.32 2oewA1 PHE 199 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.27 2oewA1 PHE 200 H 0.36 0.61 -0.14 -0.55 8.34 8.62 2oewA1 PHE 200 HA 0.06 -0.01 0.53 -0.75 4.62 4.45 2oewA1 PHE 200 HB2 0.07 -0.04 -0.06 -0.04 3.15 3.08 2oewA1 PHE 200 HB3 0.10 0.12 0.19 -0.04 3.06 3.43 2oewA1 PHE 200 HD2 0.01 0.10 0.02 -0.04 7.28 7.37 2oewA1 PHE 200 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.21 2oewA1 PHE 200 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 2oewA1 LEU 201 H 0.20 0.68 -0.08 -0.55 8.37 8.61 2oewA1 LEU 201 HA -0.34 -0.02 0.34 -0.75 4.35 3.58 2oewA1 LEU 201 HB2 0.08 0.13 0.24 -0.04 1.64 2.05 2oewA1 LEU 201 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2oewA1 LEU 201 HG 0.33 0.12 0.08 -0.04 1.64 2.12 2oewA1 LEU 201 HD13 0.25 -0.02 -0.04 -0.04 0.93 1.09 2oewA1 LEU 201 HD23 0.08 -0.03 -0.00 -0.04 0.89 0.90 2oewA1 LYS 202 H -0.00 0.56 -0.21 -0.55 8.42 8.21 2oewA1 LYS 202 HA -0.03 0.02 0.49 -0.75 4.32 4.05 2oewA1 LYS 202 HB2 -0.03 0.09 0.11 -0.04 1.87 1.99 2oewA1 LYS 202 HB3 0.10 0.12 0.10 -0.04 1.79 2.06 2oewA1 LYS 202 HG2 0.03 -0.06 -0.05 -0.04 1.46 1.34 2oewA1 LYS 202 HG3 -0.00 -0.05 0.04 -0.04 1.46 1.40 2oewA1 LYS 202 HD2 0.11 0.03 -0.04 -0.04 1.69 1.75 2oewA1 LYS 202 HD3 0.19 0.02 -0.06 -0.04 1.68 1.78 2oewA1 LYS 202 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.94 2oewA1 LYS 202 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2oewA1 ALA 203 H -0.03 0.48 -0.26 -0.55 8.40 8.05 2oewA1 ALA 203 HA -0.01 0.00 0.50 -0.75 4.34 4.08 2oewA1 ALA 203 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 2oewA1 THR 204 H -0.30 0.60 -0.07 -0.55 8.28 7.96 2oewA1 THR 204 HA -0.12 0.02 0.46 -0.75 4.39 3.99 2oewA1 THR 204 HB -0.28 0.18 0.11 -0.04 4.32 4.29 2oewA1 THR 204 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 2oewA1 ARG 205 H -0.08 0.27 -0.45 -0.55 8.46 7.64 2oewA1 ARG 205 HA -0.03 0.12 0.69 -0.75 4.34 4.36 2oewA1 ARG 205 HB2 -0.04 0.13 0.19 -0.04 1.90 2.13 2oewA1 ARG 205 HB3 -0.02 -0.04 -0.01 -0.04 1.80 1.69 2oewA1 ARG 205 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.65 2oewA1 ARG 205 HG3 -0.03 0.00 -0.00 -0.04 1.67 1.60 2oewA1 ARG 205 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2oewA1 ARG 205 HD3 -0.02 0.12 0.02 -0.04 3.22 3.30 2oewA1 ASP 206 H -0.02 0.75 0.11 -0.55 8.40 8.69 2oewA1 ASP 206 HA -0.00 0.04 0.53 -0.75 4.63 4.45 2oewA1 ASP 206 HB2 -0.00 -0.01 0.13 -0.04 2.71 2.78 2oewA1 ASP 206 HB3 0.00 -0.05 0.16 -0.04 2.70 2.77 2oewA1 LYS 207 H -0.02 0.08 -1.37 -0.55 8.42 6.56 2oewA1 LYS 207 HA 0.00 0.08 0.22 -0.75 4.32 3.86 2oewA1 LYS 207 HB2 0.00 0.01 -0.26 -0.04 1.87 1.58 2oewA1 LYS 207 HB3 0.01 -0.08 0.20 -0.04 1.79 1.88 2oewA1 LYS 207 HG2 0.02 -0.08 0.06 -0.04 1.46 1.42 2oewA1 LYS 207 HG3 0.01 0.19 0.07 -0.04 1.46 1.68 2oewA1 LYS 207 HD2 0.00 0.06 -0.01 -0.04 1.69 1.70 2oewA1 LYS 207 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 2oewA1 LYS 207 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2oewA1 LYS 207 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 2oewA1 MET 208 H -0.02 0.41 -0.25 -0.55 8.47 8.07 2oewA1 MET 208 HA -0.00 0.10 0.38 -0.75 4.52 4.24 2oewA1 MET 208 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.08 2oewA1 MET 208 HB3 -0.01 -0.15 0.09 -0.04 2.03 1.92 2oewA1 MET 208 HG2 -0.00 0.03 -0.00 -0.04 2.63 2.61 2oewA1 MET 208 HG3 -0.01 0.06 -0.05 -0.04 2.56 2.52 2oewA1 MET 208 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2oewA1 LYS 209 H 0.00 0.09 0.13 -0.55 8.42 8.09 2oewA1 LYS 209 HA 0.02 0.14 0.48 -0.75 4.32 4.20 2oewA1 LYS 209 HB2 0.00 -0.03 0.15 -0.04 1.87 1.96 2oewA1 LYS 209 HB3 0.01 -0.14 0.08 -0.04 1.79 1.70 2oewA1 LYS 209 HG2 0.00 0.06 0.10 -0.04 1.46 1.59 2oewA1 LYS 209 HG3 0.00 0.03 0.06 -0.04 1.46 1.52 2oewA1 LYS 209 HD2 0.01 -0.05 0.08 -0.04 1.69 1.68 2oewA1 LYS 209 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 2oewA1 LYS 209 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2oewA1 LYS 209 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 2oewA1 ASP 210 H 0.04 0.21 0.19 -0.55 8.40 8.29 2oewA1 ASP 210 HA 0.08 0.13 0.32 -0.75 4.63 4.40 2oewA1 ASP 210 HB2 0.05 -0.04 0.13 -0.04 2.71 2.82 2oewA1 ASP 210 HB3 0.14 0.15 0.14 -0.04 2.70 3.10 2oewA1 ALA 211 H 0.02 0.05 -0.19 -0.55 8.40 7.74 2oewA1 ALA 211 HA 0.03 0.12 0.37 -0.75 4.34 4.10 2oewA1 ALA 211 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2oewA1 ILE 212 H 0.01 0.10 -0.28 -0.55 8.25 7.52 2oewA1 ILE 212 HA 0.01 0.07 0.40 -0.75 4.18 3.91 2oewA1 ILE 212 HB -0.00 0.11 0.05 -0.04 1.89 2.01 2oewA1 ILE 212 HG12 0.00 0.05 -0.01 -0.04 1.49 1.49 2oewA1 ILE 212 HG13 0.00 -0.11 -0.01 -0.04 1.21 1.05 2oewA1 ILE 212 HG23 0.00 0.01 -0.12 -0.04 0.93 0.79 2oewA1 ILE 212 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.87 2oewA1 ILE 213 H -0.02 0.52 -0.22 -0.55 8.25 7.98 2oewA1 ILE 213 HA 0.02 0.02 0.37 -0.75 4.18 3.83 2oewA1 ILE 213 HB -0.26 0.07 0.03 -0.04 1.89 1.69 2oewA1 ILE 213 HG12 -0.14 -0.08 -0.17 -0.04 1.49 1.06 2oewA1 ILE 213 HG13 -0.07 0.10 -0.20 -0.04 1.21 1.00 2oewA1 ILE 213 HG23 -0.52 -0.00 -0.15 -0.04 0.93 0.22 2oewA1 ILE 213 HD13 -0.14 0.02 -0.26 -0.04 0.88 0.46 2oewA1 ALA 214 H 0.03 0.59 -0.23 -0.55 8.40 8.24 2oewA1 ALA 214 HA 0.11 0.01 0.50 -0.75 4.34 4.20 2oewA1 ALA 214 HB3 0.09 0.03 0.10 -0.04 1.41 1.58 2oewA1 LYS 215 H 0.03 0.37 -0.25 -0.55 8.42 8.02 2oewA1 LYS 215 HA 0.01 0.26 0.27 -0.75 4.32 4.11 2oewA1 LYS 215 HB2 0.01 0.13 0.07 -0.04 1.87 2.05 2oewA1 LYS 215 HB3 0.00 -0.10 -0.27 -0.04 1.79 1.38 2oewA1 LYS 215 HG2 0.00 -0.18 -0.52 -0.04 1.46 0.72 2oewA1 LYS 215 HG3 0.01 0.05 -0.07 -0.04 1.46 1.41 2oewA1 LYS 215 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2oewA1 LYS 215 HD3 -0.00 0.04 -0.19 -0.04 1.68 1.49 2oewA1 LYS 215 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 2oewA1 LYS 215 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.87 2oewA1 LEU 216 H 0.06 0.51 -0.15 -0.55 8.37 8.24 2oewA1 LEU 216 HA 0.05 0.21 0.53 -0.75 4.35 4.39 2oewA1 LEU 216 HB2 0.18 0.07 0.14 -0.04 1.64 1.98 2oewA1 LEU 216 HB3 0.19 -0.05 -0.02 -0.04 1.64 1.71 2oewA1 LEU 216 HG 0.05 0.21 -0.01 -0.04 1.64 1.85 2oewA1 LEU 216 HD13 0.08 -0.02 -0.15 -0.04 0.93 0.80 2oewA1 LEU 216 HD23 0.04 0.02 -0.12 -0.04 0.89 0.78 2oewA1 ALA 217 H 0.09 0.66 -0.09 -0.55 8.40 8.51 2oewA1 ALA 217 HA -0.24 -0.02 0.48 -0.75 4.34 3.80 2oewA1 ALA 217 HB3 -0.15 0.04 0.11 -0.04 1.41 1.36 2oewA1 ASN 218 H 0.00 0.66 -0.12 -0.55 8.53 8.53 2oewA1 ASN 218 HA -0.02 -0.02 0.40 -0.75 4.76 4.37 2oewA1 ASN 218 HB2 0.01 0.09 0.15 -0.04 2.88 3.10 2oewA1 ASN 218 HB3 -0.01 0.14 0.20 -0.04 2.79 3.08 2oewA1 ASN 218 HD21 0.01 -0.09 -0.01 -0.04 7.03 6.91 2oewA1 ASN 218 HD22 0.01 0.31 -0.23 -0.04 7.74 7.78 2oewA1 GLN 219 H -0.04 0.67 -0.02 -0.55 8.47 8.54 2oewA1 GLN 219 HA -0.18 -0.01 0.42 -0.75 4.36 3.84 2oewA1 GLN 219 HB2 -0.09 -0.18 0.10 -0.04 2.15 1.93 2oewA1 GLN 219 HB3 -0.06 0.22 0.17 -0.04 2.02 2.31 2oewA1 GLN 219 HG2 -0.11 -0.06 -0.25 -0.04 2.40 1.94 2oewA1 GLN 219 HG3 -0.53 -0.04 -0.14 -0.04 2.39 1.64 2oewA1 GLN 219 HE21 -0.13 0.03 -0.09 -0.04 6.97 6.74 2oewA1 GLN 219 HE22 -0.10 -0.08 -0.25 -0.04 7.69 7.22 2oewA1 ALA 220 H -0.03 0.43 -0.39 -0.55 8.40 7.87 2oewA1 ALA 220 HA 0.05 -0.02 0.42 -0.75 4.34 4.05 2oewA1 ALA 220 HB3 0.11 0.04 0.07 -0.04 1.41 1.59 2oewA1 ALA 221 H 0.02 0.56 -0.11 -0.55 8.40 8.32 2oewA1 ALA 221 HA 0.23 0.03 0.55 -0.75 4.34 4.40 2oewA1 ALA 221 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 2oewA1 ASP 222 H -0.03 0.43 -0.29 -0.55 8.40 7.96 2oewA1 ASP 222 HA 0.04 0.03 0.49 -0.75 4.63 4.43 2oewA1 ASP 222 HB2 -0.22 0.24 0.17 -0.04 2.71 2.86 2oewA1 ASP 222 HB3 -0.16 -0.05 -0.08 -0.04 2.70 2.37 2oewA1 TYR 223 H -0.14 0.42 -0.03 -0.55 8.29 7.98 2oewA1 TYR 223 HA -0.09 0.03 0.52 -0.75 4.56 4.27 2oewA1 TYR 223 HB2 -0.23 0.10 0.22 -0.04 3.06 3.11 2oewA1 TYR 223 HB3 -0.26 -0.03 0.02 -0.04 2.98 2.67 2oewA1 TYR 223 HD2 -0.08 -0.01 -0.01 -0.04 7.15 7.00 2oewA1 TYR 223 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.70 2oewA1 PHE 224 H 0.18 0.76 -0.08 -0.55 8.34 8.66 2oewA1 PHE 224 HA 0.04 -0.02 0.34 -0.75 4.62 4.22 2oewA1 PHE 224 HB2 0.12 0.11 0.07 -0.04 3.15 3.41 2oewA1 PHE 224 HB3 0.09 0.08 -0.01 -0.04 3.06 3.18 2oewA1 PHE 224 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.21 2oewA1 PHE 224 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.20 2oewA1 PHE 224 HZ -0.08 -0.02 -0.11 -0.04 7.32 7.06 2oewA1 GLY 225 H 0.13 0.41 -0.33 -0.55 8.43 8.09 2oewA1 GLY 225 HA2 -0.66 0.02 0.40 -0.51 4.01 3.26 2oewA1 GLY 225 HA3 -0.51 0.09 0.31 -0.51 4.01 3.39 2oewA1 ASP 226 H -0.10 0.66 -0.05 -0.55 8.40 8.36 2oewA1 ASP 226 HA -0.19 0.01 0.41 -0.75 4.63 4.10 2oewA1 ASP 226 HB2 -0.02 0.07 0.19 -0.04 2.71 2.92 2oewA1 ASP 226 HB3 -0.05 -0.06 0.03 -0.04 2.70 2.58 2oewA1 ALA 227 H -0.05 0.55 -0.18 -0.55 8.40 8.17 2oewA1 ALA 227 HA -0.03 -0.04 0.27 -0.75 4.34 3.78 2oewA1 ALA 227 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 2oewA1 PHE 228 H -0.01 0.58 -0.21 -0.55 8.34 8.14 2oewA1 PHE 228 HA 0.01 -0.01 0.40 -0.75 4.62 4.27 2oewA1 PHE 228 HB2 -0.43 -0.03 0.05 -0.04 3.15 2.70 2oewA1 PHE 228 HB3 -0.19 0.08 -0.02 -0.04 3.06 2.89 2oewA1 PHE 228 HD2 -0.05 0.04 -0.25 -0.04 7.28 6.98 2oewA1 PHE 228 HE2 -0.28 -0.04 -0.04 -0.04 7.38 6.99 2oewA1 PHE 228 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.15 2oewA1 LYS 229 H -0.50 0.54 -0.21 -0.55 8.42 7.70 2oewA1 LYS 229 HA -0.04 0.01 0.59 -0.75 4.32 4.12 2oewA1 LYS 229 HB2 -0.27 0.19 0.22 -0.04 1.87 1.96 2oewA1 LYS 229 HB3 -0.11 -0.08 0.04 -0.04 1.79 1.60 2oewA1 LYS 229 HG2 -0.17 -0.06 0.05 -0.04 1.46 1.23 2oewA1 LYS 229 HG3 -0.83 -0.01 0.03 -0.04 1.46 0.61 2oewA1 LYS 229 HD2 -0.38 0.07 -0.10 -0.04 1.69 1.24 2oewA1 LYS 229 HD3 -0.18 -0.06 -0.02 -0.04 1.68 1.38 2oewA1 LYS 229 HE2 -0.16 -0.04 -0.03 -0.04 2.99 2.71 2oewA1 LYS 229 HE3 -0.51 -0.01 -0.02 -0.04 2.99 2.40 2oewA1 GLN 230 H -0.05 0.51 -0.13 -0.55 8.47 8.26 2oewA1 GLN 230 HA 0.02 0.03 0.54 -0.75 4.36 4.19 2oewA1 GLN 230 HB2 -0.01 0.17 0.15 -0.04 2.15 2.42 2oewA1 GLN 230 HB3 -0.01 -0.09 0.06 -0.04 2.02 1.95 2oewA1 GLN 230 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 2oewA1 GLN 230 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.34 2oewA1 GLN 230 HE21 -0.03 -0.02 -0.09 -0.04 6.97 6.79 2oewA1 GLN 230 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.56 2oewA1 CYS 231 H 0.12 0.32 -0.48 -0.55 8.50 7.91 2oewA1 CYS 231 HA 0.02 0.03 0.63 -0.75 4.58 4.50 2oewA1 CYS 231 HB2 0.41 0.16 0.06 -0.04 2.97 3.57 2oewA1 CYS 231 HB3 0.16 -0.04 0.06 -0.04 2.97 3.11 2oewA1 GLN 232 H 0.05 0.32 -0.22 -0.55 8.47 8.08 2oewA1 GLN 232 HA -0.47 0.04 0.30 -0.75 4.36 3.48 2oewA1 GLN 232 HB2 0.02 0.11 0.24 -0.04 2.15 2.48 2oewA1 GLN 232 HB3 -0.59 -0.02 0.07 -0.04 2.02 1.43 2oewA1 GLN 232 HG2 -0.52 -0.03 -0.01 -0.04 2.40 1.80 2oewA1 GLN 232 HG3 0.03 -0.01 0.06 -0.04 2.39 2.42 2oewA1 GLN 232 HE21 0.18 -0.03 -0.01 -0.04 6.97 7.08 2oewA1 GLN 232 HE22 0.20 -0.01 -0.01 -0.04 7.69 7.82 2oewA1 TYR 233 H -0.00 0.13 -0.25 -0.55 8.29 7.62 2oewA1 TYR 233 HA -0.08 0.21 0.75 -0.75 4.56 4.69 2oewA1 TYR 233 HB2 -0.03 0.00 0.04 -0.04 3.06 3.03 2oewA1 TYR 233 HB3 -0.03 -0.03 0.16 -0.04 2.98 3.04 2oewA1 TYR 233 HD2 -0.02 0.03 -0.01 -0.04 7.15 7.12 2oewA1 TYR 233 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 2oewA1 LYS 234 H -0.07 0.55 -0.33 -0.55 8.42 8.02 2oewA1 LYS 234 HA 0.00 0.12 0.77 -0.75 4.32 4.46 2oewA1 LYS 234 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 2oewA1 LYS 234 HB3 -0.01 -0.19 0.03 -0.04 1.79 1.58 2oewA1 LYS 234 HG2 0.03 0.06 -0.20 -0.04 1.46 1.31 2oewA1 LYS 234 HG3 0.06 -0.05 -0.24 -0.04 1.46 1.19 2oewA1 LYS 234 HD2 0.02 0.26 0.03 -0.04 1.69 1.95 2oewA1 LYS 234 HD3 -0.00 -0.12 -0.03 -0.04 1.68 1.49 2oewA1 LYS 234 HE2 0.03 0.04 -0.03 -0.04 2.99 2.98 2oewA1 LYS 234 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 2oewA1 ASP 235 H -0.02 0.11 0.08 -0.55 8.40 8.02 2oewA1 ASP 235 HA -0.06 0.25 0.76 -0.75 4.63 4.83 2oewA1 ASP 235 HB2 -0.04 0.08 -0.13 -0.04 2.71 2.58 2oewA1 ASP 235 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.67 2oewA1 THR 236 H -0.05 0.07 -0.05 -0.55 8.28 7.70 2oewA1 THR 236 HA -0.01 0.08 0.55 -0.75 4.39 4.26 2oewA1 THR 236 HB -0.10 0.00 0.07 -0.04 4.32 4.25 2oewA1 THR 236 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.04 2oewA1 LEU 237 H -0.17 0.03 -0.05 -0.55 8.37 7.63 2oewA1 LEU 237 HA -0.69 0.09 0.36 -0.75 4.35 3.34 2oewA1 LEU 237 HB2 -0.16 0.02 0.02 -0.04 1.64 1.48 2oewA1 LEU 237 HB3 -0.29 0.05 0.09 -0.04 1.64 1.45 2oewA1 LEU 237 HG -0.26 -0.12 0.01 -0.04 1.64 1.23 2oewA1 LEU 237 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.70 2oewA1 LEU 237 HD23 -0.83 0.01 -0.07 -0.04 0.89 -0.05 2oewA1 PRO 238 HA 0.02 0.11 0.52 -0.51 4.44 4.59 2oewA1 PRO 238 HB2 0.03 -0.06 0.06 -0.04 2.28 2.28 2oewA1 PRO 238 HB3 0.07 0.04 0.15 -0.04 2.02 2.25 2oewA1 PRO 238 HG2 0.14 0.07 0.13 -0.04 2.03 2.32 2oewA1 PRO 238 HG3 0.17 0.11 0.15 -0.04 2.03 2.42 2oewA1 PRO 238 HD2 -0.17 0.07 0.20 -0.04 3.68 3.74 2oewA1 PRO 238 HD3 -0.30 0.13 0.20 -0.04 3.65 3.63 2oewA1 LYS 239 H 0.04 0.15 0.20 -0.55 8.42 8.25 2oewA1 LYS 239 HA 0.01 0.17 0.18 -0.75 4.32 3.92 2oewA1 LYS 239 HB2 0.04 0.04 0.12 -0.04 1.87 2.03 2oewA1 LYS 239 HB3 0.03 0.04 0.14 -0.04 1.79 1.97 2oewA1 LYS 239 HG2 0.07 -0.04 0.09 -0.04 1.46 1.54 2oewA1 LYS 239 HG3 0.10 0.03 -0.14 -0.04 1.46 1.41 2oewA1 LYS 239 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 2oewA1 LYS 239 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 2oewA1 LYS 239 HE2 0.05 -0.02 0.04 -0.04 2.99 3.03 2oewA1 LYS 239 HE3 0.05 0.01 0.02 -0.04 2.99 3.02 2oewA1 GLU 240 H 0.05 0.04 -0.25 -0.55 8.60 7.89 2oewA1 GLU 240 HA -0.08 0.12 0.47 -0.75 4.29 4.04 2oewA1 GLU 240 HB2 0.04 0.02 -0.10 -0.04 2.09 2.02 2oewA1 GLU 240 HB3 0.10 0.06 0.05 -0.04 1.99 2.16 2oewA1 GLU 240 HG2 0.14 0.08 0.01 -0.04 2.34 2.53 2oewA1 GLU 240 HG3 0.19 0.01 0.00 -0.04 2.34 2.50 2oewA1 VAL 241 H -0.02 0.54 -0.37 -0.55 8.24 7.84 2oewA1 VAL 241 HA -0.06 0.02 0.22 -0.75 4.13 3.57 2oewA1 VAL 241 HB -0.03 0.14 0.04 -0.04 2.12 2.23 2oewA1 VAL 241 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 2oewA1 VAL 241 HG23 -0.03 -0.03 -0.01 -0.04 0.95 0.84 2oewA1 PHE 242 H 0.07 0.26 -0.15 -0.55 8.34 7.96 2oewA1 PHE 242 HA -0.09 0.01 0.28 -0.75 4.62 4.06 2oewA1 PHE 242 HB2 -0.07 0.03 0.04 -0.04 3.15 3.11 2oewA1 PHE 242 HB3 -0.11 0.10 0.10 -0.04 3.06 3.11 2oewA1 PHE 242 HD2 -0.05 0.00 -0.12 -0.04 7.28 7.07 2oewA1 PHE 242 HE2 0.06 0.04 -0.05 -0.04 7.38 7.39 2oewA1 PHE 242 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.12 2oewA1 PRO 243 HA -0.76 0.04 0.62 -0.51 4.44 3.83 2oewA1 PRO 243 HB2 -1.20 0.04 -0.07 -0.04 2.28 1.01 2oewA1 PRO 243 HB3 -0.16 0.03 0.09 -0.04 2.02 1.94 2oewA1 PRO 243 HG2 -0.71 0.04 0.08 -0.04 2.03 1.41 2oewA1 PRO 243 HG3 -0.19 0.04 0.07 -0.04 2.03 1.91 2oewA1 PRO 243 HD2 -0.07 -0.01 -0.16 -0.04 3.68 3.40 2oewA1 PRO 243 HD3 0.21 0.12 0.09 -0.04 3.65 4.03 2oewA1 VAL 244 H -0.40 0.52 -0.31 -0.55 8.24 7.51 2oewA1 VAL 244 HA -0.35 0.03 0.48 -0.75 4.13 3.53 2oewA1 VAL 244 HB -0.17 0.12 0.12 -0.04 2.12 2.14 2oewA1 VAL 244 HG13 -0.18 -0.02 -0.10 -0.04 0.97 0.63 2oewA1 VAL 244 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 2oewA1 LEU 245 H -0.30 0.53 -0.05 -0.55 8.37 8.01 2oewA1 LEU 245 HA -0.12 -0.01 0.38 -0.75 4.35 3.85 2oewA1 LEU 245 HB2 -0.18 0.12 0.17 -0.04 1.64 1.70 2oewA1 LEU 245 HB3 0.10 0.02 0.06 -0.04 1.64 1.79 2oewA1 LEU 245 HG -0.03 0.23 0.07 -0.04 1.64 1.86 2oewA1 LEU 245 HD13 0.05 -0.04 -0.22 -0.04 0.93 0.68 2oewA1 LEU 245 HD23 0.23 -0.03 -0.00 -0.04 0.89 1.05 2oewA1 ALA 246 H -0.75 0.44 -0.28 -0.55 8.40 7.27 2oewA1 ALA 246 HA -0.95 0.04 0.31 -0.75 4.34 2.98 2oewA1 ALA 246 HB3 -1.14 0.03 0.10 -0.04 1.41 0.36 2oewA1 ALA 247 H -0.77 0.52 -0.13 -0.55 8.40 7.48 2oewA1 ALA 247 HA -0.22 -0.01 0.30 -0.75 4.34 3.66 2oewA1 ALA 247 HB3 -0.31 0.03 0.09 -0.04 1.41 1.18 2oewA1 LYS 248 H -0.43 0.61 -0.23 -0.55 8.42 7.82 2oewA1 LYS 248 HA -0.44 -0.06 0.29 -0.75 4.32 3.36 2oewA1 LYS 248 HB2 -0.65 0.52 0.21 -0.04 1.87 1.90 2oewA1 LYS 248 HB3 -1.59 -0.00 -0.01 -0.04 1.79 0.15 2oewA1 LYS 248 HG2 -1.49 -0.02 -0.01 -0.04 1.46 -0.11 2oewA1 LYS 248 HG3 -0.97 -0.09 0.04 -0.04 1.46 0.39 2oewA1 LYS 248 HD2 -0.41 -0.09 0.01 -0.04 1.69 1.16 2oewA1 LYS 248 HD3 -0.43 0.11 0.03 -0.04 1.68 1.34 2oewA1 LYS 248 HE2 -0.41 -0.08 -0.01 -0.04 2.99 2.45 2oewA1 LYS 248 HE3 -0.41 0.01 0.01 -0.04 2.99 2.56 2oewA1 HIS 249 H -0.13 0.51 -0.43 -0.55 8.41 7.81 2oewA1 HIS 249 HA 0.03 -0.02 0.55 -0.75 4.63 4.45 2oewA1 HIS 249 HB2 0.24 0.05 -0.05 -0.04 3.26 3.46 2oewA1 HIS 249 HB3 -0.00 0.27 0.18 -0.04 3.20 3.61 2oewA1 HIS 249 HD2 0.22 0.01 -0.05 -0.04 6.97 7.11 2oewA1 HIS 249 HE1 0.05 -0.05 -0.08 -0.04 7.75 7.63 2oewA1 CYS 250 H -0.10 0.47 -0.06 -0.55 8.50 8.27 2oewA1 CYS 250 HA -0.23 0.02 0.56 -0.75 4.58 4.18 2oewA1 CYS 250 HB2 -0.06 0.10 0.16 -0.04 2.97 3.12 2oewA1 CYS 250 HB3 -0.07 -0.04 0.02 -0.04 2.97 2.84 2oewA1 ILE 251 H -0.14 0.80 -0.00 -0.55 8.25 8.36 2oewA1 ILE 251 HA 0.02 -0.02 0.40 -0.75 4.18 3.84 2oewA1 ILE 251 HB -0.19 0.10 0.10 -0.04 1.89 1.86 2oewA1 ILE 251 HG12 0.00 -0.08 -0.04 -0.04 1.49 1.33 2oewA1 ILE 251 HG13 -0.10 0.28 -0.04 -0.04 1.21 1.32 2oewA1 ILE 251 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.67 2oewA1 ILE 251 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.59 2oewA1 MET 252 H -0.15 0.52 -0.31 -0.55 8.47 7.98 2oewA1 MET 252 HA -0.21 -0.02 0.38 -0.75 4.52 3.92 2oewA1 MET 252 HB2 -0.03 0.12 0.15 -0.04 2.15 2.35 2oewA1 MET 252 HB3 -0.08 0.12 0.09 -0.04 2.03 2.12 2oewA1 MET 252 HG2 -0.19 0.09 0.05 -0.04 2.63 2.54 2oewA1 MET 252 HG3 0.17 -0.02 -0.10 -0.04 2.56 2.57 2oewA1 MET 252 HE3 -0.17 -0.00 -0.04 -0.04 2.10 1.84 2oewA1 GLN 253 H -0.16 0.53 -0.02 -0.55 8.47 8.28 2oewA1 GLN 253 HA -0.06 0.02 0.62 -0.75 4.36 4.19 2oewA1 GLN 253 HB2 -0.22 0.13 0.21 -0.04 2.15 2.23 2oewA1 GLN 253 HB3 -0.16 -0.05 0.00 -0.04 2.02 1.77 2oewA1 GLN 253 HG2 -0.06 -0.04 0.08 -0.04 2.40 2.34 2oewA1 GLN 253 HG3 -0.21 0.04 0.09 -0.04 2.39 2.27 2oewA1 GLN 253 HE21 0.09 -0.01 -0.03 -0.04 6.97 6.97 2oewA1 GLN 253 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2oewA1 ALA 254 H -0.04 0.50 -0.38 -0.55 8.40 7.93 2oewA1 ALA 254 HA -0.02 -0.01 0.47 -0.75 4.34 4.02 2oewA1 ALA 254 HB3 0.05 0.03 0.12 -0.04 1.41 1.56 2oewA1 ASN 255 H 0.09 0.60 0.01 -0.55 8.53 8.68 2oewA1 ASN 255 HA 0.35 0.01 0.60 -0.75 4.76 4.97 2oewA1 ASN 255 HB2 -0.19 0.12 0.20 -0.04 2.88 2.97 2oewA1 ASN 255 HB3 0.14 -0.04 0.00 -0.04 2.79 2.85 2oewA1 ASN 255 HD21 -0.22 -0.06 -0.07 -0.04 7.03 6.64 2oewA1 ASN 255 HD22 -0.32 -0.01 -0.13 -0.04 7.74 7.25 2oewA1 ALA 256 H 0.04 0.69 -0.11 -0.55 8.40 8.47 2oewA1 ALA 256 HA 0.13 -0.03 0.49 -0.75 4.34 4.18 2oewA1 ALA 256 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2oewA1 GLU 257 H 0.11 0.47 -0.28 -0.55 8.60 8.35 2oewA1 GLU 257 HA 0.10 0.02 0.35 -0.75 4.29 4.01 2oewA1 GLU 257 HB2 0.06 0.07 0.16 -0.04 2.09 2.35 2oewA1 GLU 257 HB3 0.11 0.08 0.06 -0.04 1.99 2.20 2oewA1 GLU 257 HG2 0.08 0.10 0.06 -0.04 2.34 2.54 2oewA1 GLU 257 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.26 2oewA1 TYR 258 H 0.28 0.54 -0.11 -0.55 8.29 8.45 2oewA1 TYR 258 HA 0.04 0.02 0.43 -0.75 4.56 4.31 2oewA1 TYR 258 HB2 0.15 0.02 0.14 -0.04 3.06 3.33 2oewA1 TYR 258 HB3 0.20 0.08 0.23 -0.04 2.98 3.45 2oewA1 TYR 258 HD2 -0.23 0.01 -0.04 -0.04 7.15 6.85 2oewA1 TYR 258 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.66 2oewA1 HIS 259 H 0.29 0.67 -0.12 -0.55 8.41 8.71 2oewA1 HIS 259 HA -0.09 0.04 0.46 -0.75 4.63 4.29 2oewA1 HIS 259 HB2 0.13 0.13 0.08 -0.04 3.26 3.56 2oewA1 HIS 259 HB3 0.07 0.03 0.05 -0.04 3.20 3.32 2oewA1 HIS 259 HD2 0.33 0.13 -0.03 -0.04 6.97 7.36 2oewA1 HIS 259 HE1 0.10 0.04 -0.03 -0.04 7.75 7.81 2oewA1 GLN 260 H 0.12 0.49 -0.20 -0.55 8.47 8.33 2oewA1 GLN 260 HA 0.05 -0.02 0.41 -0.75 4.36 4.04 2oewA1 GLN 260 HB2 0.07 0.10 0.15 -0.04 2.15 2.42 2oewA1 GLN 260 HB3 0.06 0.07 0.12 -0.04 2.02 2.23 2oewA1 GLN 260 HG2 0.03 0.05 -0.03 -0.04 2.40 2.41 2oewA1 GLN 260 HG3 0.02 -0.06 -0.09 -0.04 2.39 2.22 2oewA1 GLN 260 HE21 0.03 -0.04 0.04 -0.04 6.97 6.95 2oewA1 GLN 260 HE22 0.05 0.06 0.04 -0.04 7.69 7.80 2oewA1 SER 261 H -0.01 0.64 -0.25 -0.55 8.46 8.29 2oewA1 SER 261 HA -0.01 -0.02 0.42 -0.75 4.49 4.13 2oewA1 SER 261 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 2oewA1 SER 261 HB3 0.01 0.10 0.09 -0.04 3.93 4.08 2oewA1 ILE 262 H -0.15 0.40 -0.37 -0.55 8.25 7.58 2oewA1 ILE 262 HA -0.09 0.04 0.35 -0.75 4.18 3.72 2oewA1 ILE 262 HB -0.11 0.16 0.20 -0.04 1.89 2.09 2oewA1 ILE 262 HG12 -0.20 -0.04 0.04 -0.04 1.49 1.25 2oewA1 ILE 262 HG13 -0.53 0.13 0.06 -0.04 1.21 0.83 2oewA1 ILE 262 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 2oewA1 ILE 262 HD13 -0.36 -0.02 -0.01 -0.04 0.88 0.46 2oewA1 LEU 263 H -0.02 0.39 -0.24 -0.55 8.37 7.95 2oewA1 LEU 263 HA -0.01 -0.01 0.38 -0.75 4.35 3.97 2oewA1 LEU 263 HB2 0.01 -0.11 0.07 -0.04 1.64 1.57 2oewA1 LEU 263 HB3 0.00 0.26 0.16 -0.04 1.64 2.02 2oewA1 LEU 263 HG -0.02 0.04 -0.28 -0.04 1.64 1.35 2oewA1 LEU 263 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.90 2oewA1 LEU 263 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 2oewA1 ALA 264 H -0.02 0.51 -0.18 -0.55 8.40 8.16 2oewA1 ALA 264 HA -0.05 0.01 0.38 -0.75 4.34 3.92 2oewA1 ALA 264 HB3 -0.02 0.05 0.06 -0.04 1.41 1.46 2oewA1 LYS 265 H -0.02 0.51 -0.31 -0.55 8.42 8.04 2oewA1 LYS 265 HA 0.00 -0.05 0.31 -0.75 4.32 3.83 2oewA1 LYS 265 HB2 0.07 0.02 0.07 -0.04 1.87 1.99 2oewA1 LYS 265 HB3 0.03 0.13 0.14 -0.04 1.79 2.05 2oewA1 LYS 265 HG2 0.15 0.01 -0.13 -0.04 1.46 1.45 2oewA1 LYS 265 HG3 0.31 -0.06 0.01 -0.04 1.46 1.68 2oewA1 LYS 265 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 2oewA1 LYS 265 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2oewA1 LYS 265 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2oewA1 LYS 265 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 2oewA1 GLN 266 H -0.02 0.51 -0.08 -0.55 8.47 8.33 2oewA1 GLN 266 HA -0.01 0.01 0.45 -0.75 4.36 4.06 2oewA1 GLN 266 HB2 -0.02 0.17 0.24 -0.04 2.15 2.50 2oewA1 GLN 266 HB3 -0.02 -0.05 0.07 -0.04 2.02 1.97 2oewA1 GLN 266 HG2 0.00 -0.03 0.08 -0.04 2.40 2.41 2oewA1 GLN 266 HG3 -0.00 0.07 0.09 -0.04 2.39 2.51 2oewA1 GLN 266 HE21 0.01 -0.07 0.01 -0.04 6.97 6.87 2oewA1 GLN 266 HE22 0.01 0.03 0.00 -0.04 7.69 7.69 2oewA1 GLN 267 H -0.08 0.31 -0.51 -0.55 8.47 7.64 2oewA1 GLN 267 HA -0.09 0.12 0.56 -0.75 4.36 4.20 2oewA1 GLN 267 HB2 -0.09 0.04 0.10 -0.04 2.15 2.15 2oewA1 GLN 267 HB3 -0.09 -0.04 0.17 -0.04 2.02 2.01 2oewA1 GLN 267 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 2oewA1 GLN 267 HG3 -0.04 0.03 -0.06 -0.04 2.39 2.27 2oewA1 GLN 267 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 2oewA1 GLN 267 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 2oewA1 LYS 268 H -0.25 0.49 -0.61 -0.55 8.42 7.50 2oewA1 LYS 268 HA -1.09 0.05 0.30 -0.75 4.32 2.83 2oewA1 LYS 268 HB2 -0.31 0.12 0.01 -0.04 1.87 1.65 2oewA1 LYS 268 HB3 -0.63 -0.09 0.22 -0.04 1.79 1.25 2oewA1 LYS 268 HG2 -0.18 -0.03 0.03 -0.04 1.46 1.25 2oewA1 LYS 268 HG3 -0.18 0.12 -0.13 -0.04 1.46 1.23 2oewA1 LYS 268 HD2 -0.11 0.02 -0.07 -0.04 1.69 1.48 2oewA1 LYS 268 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.51 2oewA1 LYS 268 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2oewA1 LYS 268 HE3 -0.04 0.05 0.00 -0.04 2.99 2.96 2oewA1 LYS 269 H -0.32 0.75 -0.19 -0.55 8.42 8.11 2oewA1 LYS 269 HA -0.23 0.14 0.82 -0.75 4.32 4.30 2oewA1 LYS 269 HB2 -0.11 0.06 0.18 -0.04 1.87 1.96 2oewA1 LYS 269 HB3 -0.08 -0.17 0.16 -0.04 1.79 1.65 2oewA1 LYS 269 HG2 -0.09 -0.02 0.03 -0.04 1.46 1.33 2oewA1 LYS 269 HG3 -0.15 0.24 -0.16 -0.04 1.46 1.36 2oewA1 LYS 269 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.60 2oewA1 LYS 269 HD3 -0.05 -0.07 0.03 -0.04 1.68 1.55 2oewA1 LYS 269 HE2 -0.05 -0.02 0.02 -0.04 2.99 2.89 2oewA1 LYS 269 HE3 -0.07 0.12 0.02 -0.04 2.99 3.02 2oewA1 PHE 270 H -0.28 0.38 -0.08 -0.55 8.34 7.81 2oewA1 PHE 270 HA -0.05 0.09 0.09 -0.75 4.62 3.99 2oewA1 PHE 270 HB2 -0.07 -0.02 0.05 -0.04 3.15 3.07 2oewA1 PHE 270 HB3 -0.01 0.03 -0.01 -0.04 3.06 3.03 2oewA1 PHE 270 HD2 -0.35 -0.03 -0.03 -0.04 7.28 6.83 2oewA1 PHE 270 HE2 -0.68 0.05 0.02 -0.04 7.38 6.73 2oewA1 PHE 270 HZ -0.35 0.03 0.02 -0.04 7.32 6.99 2oewA1 GLY 271 H 0.08 0.11 -0.14 -0.55 8.43 7.93 2oewA1 GLY 271 HA2 0.09 0.10 0.40 -0.51 4.01 4.09 2oewA1 GLY 271 HA3 0.06 0.28 0.17 -0.51 4.01 4.01 2oewA1 GLU 272 H 0.01 0.09 -0.22 -0.55 8.60 7.94 2oewA1 GLU 272 HA 0.01 0.04 0.30 -0.75 4.29 3.90 2oewA1 GLU 272 HB2 -0.01 0.01 0.09 -0.04 2.09 2.14 2oewA1 GLU 272 HB3 -0.02 0.13 0.12 -0.04 1.99 2.18 2oewA1 GLU 272 HG2 0.00 -0.00 -0.22 -0.04 2.34 2.08 2oewA1 GLU 272 HG3 0.00 -0.03 0.02 -0.04 2.34 2.30 2oewA1 GLU 273 H 0.04 0.46 -0.33 -0.55 8.60 8.22 2oewA1 GLU 273 HA 0.03 -0.03 0.30 -0.75 4.29 3.84 2oewA1 GLU 273 HB2 0.07 0.03 -0.03 -0.04 2.09 2.11 2oewA1 GLU 273 HB3 0.11 0.13 -0.00 -0.04 1.99 2.18 2oewA1 GLU 273 HG2 0.03 -0.08 -0.09 -0.04 2.34 2.16 2oewA1 GLU 273 HG3 0.01 0.17 -0.01 -0.04 2.34 2.48 2oewA1 ILE 274 H 0.07 0.44 -0.19 -0.55 8.25 8.02 2oewA1 ILE 274 HA 0.05 0.00 0.50 -0.75 4.18 3.98 2oewA1 ILE 274 HB 0.06 0.11 0.17 -0.04 1.89 2.20 2oewA1 ILE 274 HG12 0.05 -0.05 -0.04 -0.04 1.49 1.41 2oewA1 ILE 274 HG13 0.08 0.05 0.02 -0.04 1.21 1.31 2oewA1 ILE 274 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 2oewA1 ILE 274 HD13 0.08 0.01 -0.12 -0.04 0.88 0.80 2oewA1 ALA 275 H 0.04 0.60 -0.11 -0.55 8.40 8.39 2oewA1 ALA 275 HA 0.03 -0.01 0.29 -0.75 4.34 3.91 2oewA1 ALA 275 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2oewA1 ARG 276 H 0.04 0.64 -0.02 -0.55 8.46 8.57 2oewA1 ARG 276 HA 0.10 -0.03 0.35 -0.75 4.34 4.01 2oewA1 ARG 276 HB2 0.04 0.07 0.09 -0.04 1.90 2.06 2oewA1 ARG 276 HB3 0.07 0.04 0.06 -0.04 1.80 1.93 2oewA1 ARG 276 HG2 0.05 -0.04 0.01 -0.04 1.67 1.65 2oewA1 ARG 276 HG3 0.03 0.15 0.03 -0.04 1.67 1.84 2oewA1 ARG 276 HD2 0.03 -0.03 -0.26 -0.04 3.22 2.92 2oewA1 ARG 276 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.17 2oewA1 LEU 277 H 0.05 0.59 -0.19 -0.55 8.37 8.27 2oewA1 LEU 277 HA 0.07 -0.04 0.59 -0.75 4.35 4.22 2oewA1 LEU 277 HB2 0.05 0.17 0.21 -0.04 1.64 2.03 2oewA1 LEU 277 HB3 0.05 -0.09 0.03 -0.04 1.64 1.59 2oewA1 LEU 277 HG 0.04 0.09 0.07 -0.04 1.64 1.79 2oewA1 LEU 277 HD13 0.05 -0.03 -0.23 -0.04 0.93 0.68 2oewA1 LEU 277 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 2oewA1 GLN 278 H 0.05 0.75 -0.07 -0.55 8.47 8.66 2oewA1 GLN 278 HA 0.03 -0.02 0.46 -0.75 4.36 4.08 2oewA1 GLN 278 HB2 0.04 0.17 0.19 -0.04 2.15 2.51 2oewA1 GLN 278 HB3 0.04 -0.08 0.02 -0.04 2.02 1.95 2oewA1 GLN 278 HG2 0.02 -0.06 0.02 -0.04 2.40 2.33 2oewA1 GLN 278 HG3 0.03 0.09 0.01 -0.04 2.39 2.48 2oewA1 GLN 278 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2oewA1 GLN 278 HE22 0.03 0.03 -0.01 -0.04 7.69 7.69 2oewA1 HIS 279 H 0.14 0.55 -0.07 -0.55 8.41 8.50 2oewA1 HIS 279 HA 0.00 -0.00 0.45 -0.75 4.63 4.33 2oewA1 HIS 279 HB2 0.01 0.04 0.10 -0.04 3.26 3.38 2oewA1 HIS 279 HB3 0.02 0.12 0.15 -0.04 3.20 3.44 2oewA1 HIS 279 HD2 0.00 -0.03 0.05 -0.04 6.97 6.95 2oewA1 HIS 279 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70 2oewA1 ALA 280 H 0.05 0.63 -0.04 -0.55 8.40 8.50 2oewA1 ALA 280 HA -0.13 -0.03 0.46 -0.75 4.34 3.89 2oewA1 ALA 280 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2oewA1 ALA 281 H -0.03 0.68 -0.21 -0.55 8.40 8.29 2oewA1 ALA 281 HA -0.13 -0.03 0.45 -0.75 4.34 3.87 2oewA1 ALA 281 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2oewA1 GLU 282 H -0.03 0.46 -0.33 -0.55 8.60 8.17 2oewA1 GLU 282 HA -0.02 0.03 0.40 -0.75 4.29 3.95 2oewA1 GLU 282 HB2 0.04 0.16 0.14 -0.04 2.09 2.39 2oewA1 GLU 282 HB3 0.04 0.04 0.12 -0.04 1.99 2.16 2oewA1 GLU 282 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 2oewA1 GLU 282 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2oewA1 LEU 283 H -0.11 0.64 0.05 -0.55 8.37 8.41 2oewA1 LEU 283 HA -0.07 0.01 0.47 -0.75 4.35 4.00 2oewA1 LEU 283 HB2 -0.17 0.09 0.15 -0.04 1.64 1.67 2oewA1 LEU 283 HB3 -0.13 0.02 0.03 -0.04 1.64 1.52 2oewA1 LEU 283 HG -0.34 0.08 0.07 -0.04 1.64 1.42 2oewA1 LEU 283 HD13 -0.53 -0.02 -0.18 -0.04 0.93 0.16 2oewA1 LEU 283 HD23 -0.10 -0.02 0.03 -0.04 0.89 0.76 2oewA1 ILE 284 H -0.12 0.51 -0.35 -0.55 8.25 7.75 2oewA1 ILE 284 HA -0.06 -0.00 0.28 -0.75 4.18 3.64 2oewA1 ILE 284 HB -0.20 0.12 0.11 -0.04 1.89 1.88 2oewA1 ILE 284 HG12 -0.16 0.07 0.00 -0.04 1.49 1.36 2oewA1 ILE 284 HG13 -0.59 -0.00 -0.07 -0.04 1.21 0.51 2oewA1 ILE 284 HG23 -0.13 -0.03 -0.13 -0.04 0.93 0.60 2oewA1 ILE 284 HD13 0.11 -0.02 -0.06 -0.04 0.88 0.87 2oewA1 LYS 285 H -0.07 0.65 -0.07 -0.55 8.42 8.38 2oewA1 LYS 285 HA -0.04 -0.02 0.50 -0.75 4.32 4.00 2oewA1 LYS 285 HB2 -0.04 0.16 0.20 -0.04 1.87 2.15 2oewA1 LYS 285 HB3 -0.03 0.09 0.15 -0.04 1.79 1.95 2oewA1 LYS 285 HG2 -0.03 -0.03 -0.04 -0.04 1.46 1.32 2oewA1 LYS 285 HG3 -0.03 -0.05 0.08 -0.04 1.46 1.41 2oewA1 LYS 285 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 2oewA1 LYS 285 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2oewA1 LYS 285 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2oewA1 LYS 285 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 2oewA1 THR 286 H -0.03 0.58 -0.27 -0.55 8.28 8.01 2oewA1 THR 286 HA -0.04 0.00 0.34 -0.75 4.39 3.94 2oewA1 THR 286 HB -0.01 0.18 0.16 -0.04 4.32 4.61 2oewA1 THR 286 HG23 -0.02 -0.03 -0.05 -0.04 1.22 1.08 2oewA1 VAL 287 H -0.01 0.43 -0.12 -0.55 8.24 7.99 2oewA1 VAL 287 HA 0.16 0.03 0.38 -0.75 4.13 3.94 2oewA1 VAL 287 HB 0.01 0.07 0.08 -0.04 2.12 2.24 2oewA1 VAL 287 HG13 0.06 -0.02 -0.10 -0.04 0.97 0.87 2oewA1 VAL 287 HG23 0.01 0.10 0.03 -0.04 0.95 1.04 2oewA1 ALA 288 H -0.01 0.62 -0.17 -0.55 8.40 8.29 2oewA1 ALA 288 HA 0.01 -0.01 0.38 -0.75 4.34 3.97 2oewA1 ALA 288 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2oewA1 SER 289 H -0.04 0.46 -0.17 -0.55 8.46 8.16 2oewA1 SER 289 HA -0.04 0.09 0.58 -0.75 4.49 4.36 2oewA1 SER 289 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 2oewA1 SER 289 HB3 -0.04 -0.05 0.06 -0.04 3.93 3.87 2oewA1 ARG 290 H -0.13 0.57 0.01 -0.55 8.46 8.35 2oewA1 ARG 290 HA -0.26 0.09 0.61 -0.75 4.34 4.03 2oewA1 ARG 290 HB2 -0.25 0.02 0.14 -0.04 1.90 1.77 2oewA1 ARG 290 HB3 -0.63 0.00 0.07 -0.04 1.80 1.20 2oewA1 ARG 290 HG2 -1.03 -0.02 0.03 -0.04 1.67 0.61 2oewA1 ARG 290 HG3 -0.33 -0.02 0.08 -0.04 1.67 1.36 2oewA1 ARG 290 HD2 -0.30 -0.01 -0.04 -0.04 3.22 2.83 2oewA1 ARG 290 HD3 -0.21 -0.02 -0.01 -0.04 3.22 2.94 2oewA1 TYR 291 H -0.04 0.66 -0.09 -0.55 8.29 8.27 2oewA1 TYR 291 HA 0.12 0.16 0.92 -0.75 4.56 5.00 2oewA1 TYR 291 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 2oewA1 TYR 291 HB3 0.06 -0.09 0.14 -0.04 2.98 3.06 2oewA1 TYR 291 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.07 2oewA1 TYR 291 HE2 -0.12 -0.01 -0.05 -0.04 6.85 6.63 2oewA1 ASP 292 H 0.01 0.29 -0.18 -0.55 8.40 7.98 2oewA1 ASP 292 HA 0.01 0.05 0.56 -0.75 4.63 4.48 2oewA1 ASP 292 HB2 -0.03 0.17 0.09 -0.04 2.71 2.90 2oewA1 ASP 292 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.59 2oewA1 GLU 293 H -0.06 0.13 -0.28 -0.55 8.60 7.84 2oewA1 GLU 293 HA -0.16 0.08 0.18 -0.75 4.29 3.63 2oewA1 GLU 293 HB2 -0.22 -0.01 0.06 -0.04 2.09 1.88 2oewA1 GLU 293 HB3 -0.85 0.02 -0.02 -0.04 1.99 1.10 2oewA1 GLU 293 HG2 -0.27 0.02 0.13 -0.04 2.34 2.18 2oewA1 GLU 293 HG3 -0.16 -0.02 0.02 -0.04 2.34 2.15 2oewA1 TYR 294 H 0.05 0.38 -0.54 -0.55 8.29 7.63 2oewA1 TYR 294 HA -0.00 0.18 0.98 -0.75 4.56 4.96 2oewA1 TYR 294 HB2 -0.00 0.09 -0.04 -0.04 3.06 3.06 2oewA1 TYR 294 HB3 -0.06 -0.04 -0.06 -0.04 2.98 2.78 2oewA1 TYR 294 HD2 0.09 0.02 -0.05 -0.04 7.15 7.16 2oewA1 TYR 294 HE2 0.08 -0.02 -0.03 -0.04 6.85 6.84 2oewA1 VAL 295 H 0.08 0.43 0.19 -0.55 8.24 8.40 2oewA1 VAL 295 HA 0.01 0.14 0.84 -0.75 4.13 4.36 2oewA1 VAL 295 HB -0.02 -0.06 -0.07 -0.04 2.12 1.93 2oewA1 VAL 295 HG13 -0.09 -0.00 -0.14 -0.04 0.97 0.70 2oewA1 VAL 295 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 2oewA1 ASN 296 H 0.00 0.19 0.12 -0.55 8.53 8.30 2oewA1 ASN 296 HA 0.01 0.17 0.91 -0.75 4.76 5.10 2oewA1 ASN 296 HB2 0.01 0.12 0.01 -0.04 2.88 2.98 2oewA1 ASN 296 HB3 0.01 0.01 0.16 -0.04 2.79 2.94 2oewA1 ASN 296 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 2oewA1 ASN 296 HD22 0.01 0.08 0.00 -0.04 7.74 7.79 2oewA1 VAL 297 H 0.01 0.19 0.17 -0.55 8.24 8.07 2oewA1 VAL 297 HA 0.07 0.16 0.35 -0.75 4.13 3.95 2oewA1 VAL 297 HB 0.02 0.08 -0.16 -0.04 2.12 2.02 2oewA1 VAL 297 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 2oewA1 VAL 297 HG23 0.06 0.01 -0.10 -0.04 0.95 0.87 2oewA1 LYS 298 H 0.02 0.06 0.00 -0.55 8.42 7.94 2oewA1 LYS 298 HA -0.01 0.09 0.30 -0.75 4.32 3.95 2oewA1 LYS 298 HB2 0.00 -0.00 0.13 -0.04 1.87 1.97 2oewA1 LYS 298 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2oewA1 LYS 298 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.45 2oewA1 LYS 298 HG3 -0.00 0.06 0.03 -0.04 1.46 1.50 2oewA1 LYS 298 HD2 0.00 0.01 -0.06 -0.04 1.69 1.61 2oewA1 LYS 298 HD3 -0.00 -0.03 -0.15 -0.04 1.68 1.46 2oewA1 LYS 298 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.96 2oewA1 LYS 298 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 2oewA1 ASP 299 H 0.03 0.16 -0.07 -0.55 8.40 7.98 2oewA1 ASP 299 HA 0.02 0.09 0.42 -0.75 4.63 4.41 2oewA1 ASP 299 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 2oewA1 ASP 299 HB3 0.03 0.05 0.03 -0.04 2.70 2.77 2oewA1 PHE 300 H 0.15 0.15 -0.17 -0.55 8.34 7.92 2oewA1 PHE 300 HA -0.13 0.06 0.41 -0.75 4.62 4.20 2oewA1 PHE 300 HB2 -0.06 -0.00 0.08 -0.04 3.15 3.13 2oewA1 PHE 300 HB3 -0.07 0.13 0.09 -0.04 3.06 3.17 2oewA1 PHE 300 HD2 -0.20 -0.02 0.04 -0.04 7.28 7.06 2oewA1 PHE 300 HE2 -0.42 0.02 -0.05 -0.04 7.38 6.90 2oewA1 PHE 300 HZ -0.03 0.10 -0.39 -0.04 7.32 6.96 2oewA1 SER 301 H -0.03 0.47 -0.12 -0.55 8.46 8.24 2oewA1 SER 301 HA -0.29 0.05 0.56 -0.75 4.49 4.05 2oewA1 SER 301 HB2 -0.11 0.00 0.00 -0.04 3.95 3.80 2oewA1 SER 301 HB3 -0.06 0.08 0.09 -0.04 3.93 4.00 2oewA1 ASP 302 H -0.03 0.54 -0.11 -0.55 8.40 8.25 2oewA1 ASP 302 HA -0.03 0.01 0.43 -0.75 4.63 4.28 2oewA1 ASP 302 HB2 -0.00 0.15 0.22 -0.04 2.71 3.04 2oewA1 ASP 302 HB3 -0.01 -0.03 -0.00 -0.04 2.70 2.61 2oewA1 LYS 303 H -0.03 0.48 -0.14 -0.55 8.42 8.18 2oewA1 LYS 303 HA 0.01 0.02 0.42 -0.75 4.32 4.02 2oewA1 LYS 303 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 2oewA1 LYS 303 HB3 -0.08 0.12 0.13 -0.04 1.79 1.92 2oewA1 LYS 303 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 2oewA1 LYS 303 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2oewA1 LYS 303 HD2 -0.41 0.02 -0.02 -0.04 1.69 1.25 2oewA1 LYS 303 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2oewA1 LYS 303 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 2oewA1 LYS 303 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2oewA1 ILE 304 H -0.17 0.40 -0.26 -0.55 8.25 7.68 2oewA1 ILE 304 HA 0.05 0.03 0.33 -0.75 4.18 3.84 2oewA1 ILE 304 HB -0.22 0.11 0.18 -0.04 1.89 1.92 2oewA1 ILE 304 HG12 -0.27 -0.06 0.03 -0.04 1.49 1.14 2oewA1 ILE 304 HG13 -0.65 0.25 0.15 -0.04 1.21 0.91 2oewA1 ILE 304 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.69 2oewA1 ILE 304 HD13 -0.95 -0.05 -0.16 -0.04 0.88 -0.32 2oewA1 ASN 305 H -0.07 0.63 -0.03 -0.55 8.53 8.52 2oewA1 ASN 305 HA -0.02 0.01 0.51 -0.75 4.76 4.51 2oewA1 ASN 305 HB2 -0.03 0.09 0.19 -0.04 2.88 3.09 2oewA1 ASN 305 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.72 2oewA1 ASN 305 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.91 2oewA1 ASN 305 HD22 -0.04 -0.02 -0.04 -0.04 7.74 7.61 2oewA1 ARG 306 H 0.00 0.61 -0.12 -0.55 8.46 8.40 2oewA1 ARG 306 HA 0.01 0.01 0.47 -0.75 4.34 4.07 2oewA1 ARG 306 HB2 0.03 0.14 0.12 -0.04 1.90 2.16 2oewA1 ARG 306 HB3 0.02 -0.05 0.04 -0.04 1.80 1.76 2oewA1 ARG 306 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 2oewA1 ARG 306 HG3 0.00 0.28 0.14 -0.04 1.67 2.05 2oewA1 ARG 306 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 2oewA1 ARG 306 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 2oewA1 ALA 307 H 0.06 0.42 -0.27 -0.55 8.40 8.06 2oewA1 ALA 307 HA 0.05 0.02 0.32 -0.75 4.34 3.97 2oewA1 ALA 307 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2oewA1 LEU 308 H 0.03 0.45 -0.19 -0.55 8.37 8.12 2oewA1 LEU 308 HA 0.03 0.03 0.43 -0.75 4.35 4.09 2oewA1 LEU 308 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 2oewA1 LEU 308 HB3 0.01 0.05 0.15 -0.04 1.64 1.81 2oewA1 LEU 308 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 2oewA1 LEU 308 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 2oewA1 LEU 308 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2oewA1 ALA 309 H 0.01 0.73 0.02 -0.55 8.40 8.61 2oewA1 ALA 309 HA 0.01 -0.01 0.46 -0.75 4.34 4.05 2oewA1 ALA 309 HB3 0.00 0.01 0.12 -0.04 1.41 1.51 2oewA1 ALA 310 H 0.01 0.63 -0.16 -0.55 8.40 8.34 2oewA1 ALA 310 HA -0.01 0.02 0.54 -0.75 4.34 4.13 2oewA1 ALA 310 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2oewA1 ALA 311 H 0.02 0.55 -0.16 -0.55 8.40 8.27 2oewA1 ALA 311 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 2oewA1 ALA 311 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 2oewA1 LYS 312 H 0.02 0.72 -0.08 -0.55 8.42 8.53 2oewA1 LYS 312 HA 0.04 -0.01 0.32 -0.75 4.32 3.92 2oewA1 LYS 312 HB2 0.02 0.08 0.13 -0.04 1.87 2.06 2oewA1 LYS 312 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 2oewA1 LYS 312 HG2 0.03 -0.07 0.06 -0.04 1.46 1.45 2oewA1 LYS 312 HG3 0.02 0.09 -0.04 -0.04 1.46 1.48 2oewA1 LYS 312 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2oewA1 LYS 312 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2oewA1 LYS 312 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 2oewA1 LYS 312 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 2oewA1 LYS 313 H 0.00 0.40 -0.32 -0.55 8.42 7.95 2oewA1 LYS 313 HA 0.01 0.02 0.26 -0.75 4.32 3.85 2oewA1 LYS 313 HB2 -0.02 0.05 0.15 -0.04 1.87 2.01 2oewA1 LYS 313 HB3 -0.02 0.09 0.23 -0.04 1.79 2.05 2oewA1 LYS 313 HG2 -0.06 -0.02 -0.17 -0.04 1.46 1.16 2oewA1 LYS 313 HG3 -0.06 -0.03 0.03 -0.04 1.46 1.36 2oewA1 LYS 313 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 2oewA1 LYS 313 HD3 -0.05 0.00 0.00 -0.04 1.68 1.59 2oewA1 LYS 313 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.84 2oewA1 LYS 313 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.84 2oewA1 ASP 314 H -0.02 0.57 -0.02 -0.55 8.40 8.39 2oewA1 ASP 314 HA -0.07 0.06 0.47 -0.75 4.63 4.33 2oewA1 ASP 314 HB2 -0.03 0.15 0.14 -0.04 2.71 2.92 2oewA1 ASP 314 HB3 -0.13 -0.07 0.02 -0.04 2.70 2.48 2oewA1 ASN 315 H 0.01 0.52 -0.25 -0.55 8.53 8.26 2oewA1 ASN 315 HA 0.11 -0.13 0.65 -0.75 4.76 4.63 2oewA1 ASN 315 HB2 0.10 0.12 0.09 -0.04 2.88 3.15 2oewA1 ASN 315 HB3 0.08 0.13 0.09 -0.04 2.79 3.05 2oewA1 ASN 315 HD21 0.12 0.32 -0.09 -0.04 7.03 7.34 2oewA1 ASN 315 HD22 0.10 0.03 -0.10 -0.04 7.74 7.73 2oewA1 ASP 316 H 0.04 0.60 -0.04 -0.55 8.40 8.46 2oewA1 ASP 316 HA 0.19 0.05 0.52 -0.75 4.63 4.63 2oewA1 ASP 316 HB2 0.08 0.10 0.13 -0.04 2.71 2.97 2oewA1 ASP 316 HB3 0.11 -0.04 0.03 -0.04 2.70 2.75 2oewA1 PHE 317 H 0.05 0.22 -0.20 -0.55 8.34 7.86 2oewA1 PHE 317 HA -0.04 0.15 0.60 -0.75 4.62 4.57 2oewA1 PHE 317 HB2 -0.05 -0.04 0.04 -0.04 3.15 3.06 2oewA1 PHE 317 HB3 -0.12 0.07 0.11 -0.04 3.06 3.08 2oewA1 PHE 317 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.09 2oewA1 PHE 317 HE2 -0.05 -0.03 -0.00 -0.04 7.38 7.26 2oewA1 PHE 317 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22 2oewA1 ILE 318 H -0.29 0.24 -0.13 -0.55 8.25 7.52 2oewA1 ILE 318 HA -0.50 0.21 1.06 -0.75 4.18 4.19 2oewA1 ILE 318 HB -1.18 0.06 0.24 -0.04 1.89 0.97 2oewA1 ILE 318 HG12 -0.12 0.01 -0.07 -0.04 1.49 1.26 2oewA1 ILE 318 HG13 -0.05 -0.10 -0.08 -0.04 1.21 0.93 2oewA1 ILE 318 HG23 -0.51 -0.02 -0.08 -0.04 0.93 0.28 2oewA1 ILE 318 HD13 -0.27 -0.03 0.04 -0.04 0.88 0.58 2oewA1 TYR 319 H -0.44 0.20 0.30 -0.55 8.29 7.80 2oewA1 TYR 319 HA -0.06 0.15 0.32 -0.75 4.56 4.21 2oewA1 TYR 319 HB2 0.04 -0.12 0.16 -0.04 3.06 3.10 2oewA1 TYR 319 HB3 0.19 -0.01 0.07 -0.04 2.98 3.18 2oewA1 TYR 319 HD2 -0.16 -0.00 -0.07 -0.04 7.15 6.88 2oewA1 TYR 319 HE2 -0.31 -0.00 -0.03 -0.04 6.85 6.46 2oewA1 HIS 320 H 0.01 0.56 0.24 -0.55 8.41 8.68 2oewA1 HIS 320 HA 0.06 0.09 0.28 -0.75 4.63 4.30 2oewA1 HIS 320 HB2 0.04 0.22 -0.06 -0.04 3.26 3.41 2oewA1 HIS 320 HB3 0.03 -0.10 0.15 -0.04 3.20 3.24 2oewA1 HIS 320 HD2 0.01 -0.05 0.06 -0.04 6.97 6.95 2oewA1 HIS 320 HE1 -0.10 -0.05 -0.09 -0.04 7.75 7.46 2oewA1 ASP 321 H 0.21 -0.05 -0.24 -0.55 8.40 7.78 2oewA1 ASP 321 HA 0.11 0.07 0.52 -0.75 4.63 4.58 2oewA1 ASP 321 HB2 0.17 -0.04 -0.03 -0.04 2.71 2.77 2oewA1 ASP 321 HB3 0.09 0.04 -0.06 -0.04 2.70 2.74 2oewA1 ARG 322 H 0.06 0.11 0.17 -0.55 8.46 8.25 2oewA1 ARG 322 HA 0.05 0.08 0.60 -0.75 4.34 4.31 2oewA1 ARG 322 HB2 0.03 0.06 0.08 -0.04 1.90 2.03 2oewA1 ARG 322 HB3 0.03 -0.02 0.16 -0.04 1.80 1.94 2oewA1 ARG 322 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.55 2oewA1 ARG 322 HG3 0.02 -0.02 -0.53 -0.04 1.67 1.10 2oewA1 ARG 322 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2oewA1 ARG 322 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2oewA1 VAL 323 H 0.04 0.19 0.09 -0.55 8.24 8.01 2oewA1 VAL 323 HA 0.04 0.04 0.63 -0.75 4.13 4.09 2oewA1 VAL 323 HB 0.03 -0.03 0.14 -0.04 2.12 2.23 2oewA1 VAL 323 HG13 0.03 0.02 -0.14 -0.04 0.97 0.83 2oewA1 VAL 323 HG23 0.06 0.03 -0.01 -0.04 0.95 0.99 2oewA1 PRO 324 HA 0.01 0.05 0.40 -0.51 4.44 4.39 2oewA1 PRO 324 HB2 -0.00 0.14 -0.11 -0.04 2.28 2.26 2oewA1 PRO 324 HB3 0.00 0.03 -0.01 -0.04 2.02 2.01 2oewA1 PRO 324 HG2 0.01 0.01 -0.10 -0.04 2.03 1.90 2oewA1 PRO 324 HG3 0.01 0.01 -0.06 -0.04 2.03 1.95 2oewA1 PRO 324 HD2 0.03 0.09 -0.12 -0.04 3.68 3.63 2oewA1 PRO 324 HD3 0.02 0.35 0.12 -0.04 3.65 4.10 2oewA1 ASP 325 H -0.00 0.10 0.11 -0.55 8.40 8.06 2oewA1 ASP 325 HA -0.01 0.16 0.67 -0.75 4.63 4.69 2oewA1 ASP 325 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.69 2oewA1 ASP 325 HB3 -0.02 -0.06 0.06 -0.04 2.70 2.65 2oewA1 LEU 326 H -0.05 0.17 0.11 -0.55 8.37 8.06 2oewA1 LEU 326 HA -0.06 0.10 0.22 -0.75 4.35 3.86 2oewA1 LEU 326 HB2 -0.13 -0.03 0.09 -0.04 1.64 1.54 2oewA1 LEU 326 HB3 -0.20 0.06 -0.01 -0.04 1.64 1.46 2oewA1 LEU 326 HG -0.09 -0.03 0.08 -0.04 1.64 1.56 2oewA1 LEU 326 HD13 -0.39 0.01 0.01 -0.04 0.93 0.51 2oewA1 LEU 326 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.69 2oewA1 LYS 327 H -0.04 0.03 -0.21 -0.55 8.42 7.65 2oewA1 LYS 327 HA -0.03 0.14 0.30 -0.75 4.32 3.98 2oewA1 LYS 327 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 2oewA1 LYS 327 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.76 2oewA1 LYS 327 HG2 -0.02 -0.13 -0.06 -0.04 1.46 1.22 2oewA1 LYS 327 HG3 -0.01 0.06 -0.26 -0.04 1.46 1.21 2oewA1 LYS 327 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 2oewA1 LYS 327 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.63 2oewA1 LYS 327 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2oewA1 LYS 327 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2oewA1 ASP 328 H -0.02 0.33 -0.58 -0.55 8.40 7.59 2oewA1 ASP 328 HA -0.01 0.20 0.84 -0.75 4.63 4.91 2oewA1 ASP 328 HB2 -0.01 0.01 0.05 -0.04 2.71 2.73 2oewA1 ASP 328 HB3 -0.01 -0.01 0.11 -0.04 2.70 2.75 2oewA1 LEU 329 H -0.02 0.42 -0.20 -0.55 8.37 8.02 2oewA1 LEU 329 HA -0.01 0.05 0.76 -0.75 4.35 4.41 2oewA1 LEU 329 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 2oewA1 LEU 329 HB3 0.00 0.01 0.00 -0.04 1.64 1.61 2oewA1 LEU 329 HG -0.01 0.02 -0.16 -0.04 1.64 1.46 2oewA1 LEU 329 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2oewA1 LEU 329 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.78 2oewA1 ASP 330 H -0.00 0.03 0.10 -0.55 8.40 7.98 2oewA1 ASP 330 HA -0.00 0.09 0.43 -0.75 4.63 4.39 2oewA1 ASP 330 HB2 -0.00 -0.06 -0.00 -0.04 2.71 2.61 2oewA1 ASP 330 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 2oewA1 PRO 331 HA 0.01 0.03 0.46 -0.51 4.44 4.43 2oewA1 PRO 331 HB2 0.00 0.00 -0.11 -0.04 2.28 2.13 2oewA1 PRO 331 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 2oewA1 PRO 331 HG2 0.00 -0.01 0.04 -0.04 2.03 2.03 2oewA1 PRO 331 HG3 0.00 0.06 0.07 -0.04 2.03 2.11 2oewA1 PRO 331 HD2 -0.00 0.03 0.16 -0.04 3.68 3.84 2oewA1 PRO 331 HD3 -0.00 0.16 0.19 -0.04 3.65 3.96 2oewA1 ILE 332 H 0.02 0.08 0.15 -0.55 8.25 7.95 2oewA1 ILE 332 HA 0.02 0.04 0.63 -0.75 4.18 4.12 2oewA1 ILE 332 HB 0.03 -0.01 0.09 -0.04 1.89 1.95 2oewA1 ILE 332 HG12 0.04 -0.02 0.01 -0.04 1.49 1.48 2oewA1 ILE 332 HG13 0.04 0.04 0.03 -0.04 1.21 1.27 2oewA1 ILE 332 HG23 0.03 0.06 -0.14 -0.04 0.93 0.84 2oewA1 ILE 332 HD13 0.07 -0.00 -0.15 -0.04 0.88 0.76 2oewA1 GLY 333 H 0.01 0.04 0.05 -0.55 8.43 7.98 2oewA1 GLY 333 HA2 -0.00 0.11 0.33 -0.51 4.01 3.94 2oewA1 GLY 333 HA3 0.00 -0.01 0.30 -0.51 4.01 3.78 2oewA1 LYS 334 H -0.01 0.21 0.15 -0.55 8.42 8.22 2oewA1 LYS 334 HA -0.02 0.23 0.88 -0.75 4.32 4.66 2oewA1 LYS 334 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.78 2oewA1 LYS 334 HB3 -0.05 -0.02 -0.09 -0.04 1.79 1.59 2oewA1 LYS 334 HG2 -0.08 -0.03 -0.10 -0.04 1.46 1.20 2oewA1 LYS 334 HG3 -0.04 0.07 -0.11 -0.04 1.46 1.34 2oewA1 LYS 334 HD2 -0.02 0.14 -0.22 -0.04 1.69 1.56 2oewA1 LYS 334 HD3 -0.02 -0.05 -0.14 -0.04 1.68 1.42 2oewA1 LYS 334 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 2oewA1 LYS 334 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 2oewA1 ALA 335 H -0.02 0.44 0.04 -0.55 8.40 8.31 2oewA1 ALA 335 HA -0.02 0.11 0.61 -0.75 4.34 4.28 2oewA1 ALA 335 HB3 -0.01 0.02 -0.11 -0.04 1.41 1.27 2oewA1 THR 336 H -0.01 0.20 0.12 -0.55 8.28 8.04 2oewA1 THR 336 HA 0.05 0.16 0.94 -0.75 4.39 4.79 2oewA1 THR 336 HB 0.05 0.01 0.02 -0.04 4.32 4.36 2oewA1 THR 336 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 2oewA1 LEU 337 H 0.02 0.16 0.12 -0.55 8.37 8.13 2oewA1 LEU 337 HA -0.18 0.20 0.74 -0.75 4.35 4.35 2oewA1 LEU 337 HB2 -0.23 -0.01 0.06 -0.04 1.64 1.41 2oewA1 LEU 337 HB3 -0.94 0.01 0.19 -0.04 1.64 0.86 2oewA1 LEU 337 HG -0.10 -0.01 -0.26 -0.04 1.64 1.23 2oewA1 LEU 337 HD13 -0.10 -0.01 -0.05 -0.04 0.93 0.73 2oewA1 LEU 337 HD23 -0.19 0.01 -0.01 -0.04 0.89 0.66 2oewA1 VAL 338 H 0.00 0.25 -0.14 -0.55 8.24 7.80 2oewA1 VAL 338 HA 0.07 0.17 0.67 -0.75 4.13 4.29 2oewA1 VAL 338 HB 0.16 -0.20 -0.08 -0.04 2.12 1.95 2oewA1 VAL 338 HG13 -0.00 0.04 -0.17 -0.04 0.97 0.79 2oewA1 VAL 338 HG23 0.34 0.03 -0.22 -0.04 0.95 1.06 2oewA1 LYS 339 H 0.05 0.32 0.19 -0.55 8.42 8.42 2oewA1 LYS 339 HA -0.01 0.10 0.65 -0.75 4.32 4.32 2oewA1 LYS 339 HB2 0.01 0.01 -0.31 -0.04 1.87 1.53 2oewA1 LYS 339 HB3 0.01 0.00 -0.11 -0.04 1.79 1.66 2oewA1 LYS 339 HG2 0.00 0.14 -0.10 -0.04 1.46 1.46 2oewA1 LYS 339 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 2oewA1 LYS 339 HD2 0.00 -0.03 -0.09 -0.04 1.69 1.53 2oewA1 LYS 339 HD3 0.00 0.02 -0.09 -0.04 1.68 1.58 2oewA1 LYS 339 HE2 0.00 0.02 -0.03 -0.04 2.99 2.95 2oewA1 LYS 339 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2oewA1 SER 340 H -0.02 0.15 0.08 -0.55 8.46 8.12 2oewA1 SER 340 HA -0.03 0.09 0.69 -0.75 4.49 4.49 2oewA1 SER 340 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.98 2oewA1 SER 340 HB3 -0.04 0.06 -0.20 -0.04 3.93 3.70 2oewA1 THR 341 H -0.02 0.48 0.22 -0.55 8.28 8.41 2oewA1 THR 341 HA 0.01 0.06 0.27 -0.75 4.39 3.97 2oewA1 THR 341 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 2oewA1 THR 341 HG23 0.07 0.05 -0.06 -0.04 1.22 1.23 2oewA1 PRO 342 HA -0.02 0.04 0.33 -0.51 4.44 4.29 2oewA1 PRO 342 HB2 -0.00 -0.01 -0.11 -0.04 2.28 2.12 2oewA1 PRO 342 HB3 0.01 0.03 0.03 -0.04 2.02 2.04 2oewA1 PRO 342 HG2 0.01 0.01 0.04 -0.04 2.03 2.04 2oewA1 PRO 342 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2oewA1 PRO 342 HD2 0.01 0.05 0.15 -0.04 3.68 3.84 2oewA1 PRO 342 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 2oewA1 VAL 343 H -0.09 0.15 0.09 -0.55 8.24 7.84 2oewA1 VAL 343 HA -0.11 0.16 0.77 -0.75 4.13 4.20 2oewA1 VAL 343 HB -0.88 -0.02 0.18 -0.04 2.12 1.36 2oewA1 VAL 343 HG13 -0.26 -0.02 -0.13 -0.04 0.97 0.51 2oewA1 VAL 343 HG23 -0.34 0.04 -0.09 -0.04 0.95 0.51 2oewA1 ASN 344 H -0.02 0.33 -0.12 -0.55 8.53 8.17 2oewA1 ASN 344 HA -0.02 0.14 0.79 -0.75 4.76 4.92 2oewA1 ASN 344 HB2 0.00 0.03 0.03 -0.04 2.88 2.90 2oewA1 ASN 344 HB3 0.00 0.05 -0.05 -0.04 2.79 2.75 2oewA1 ASN 344 HD21 0.01 -0.03 -0.12 -0.04 7.03 6.85 2oewA1 ASN 344 HD22 0.01 0.03 -0.08 -0.04 7.74 7.65 2oewA1 VAL 345 H -0.02 0.15 -0.04 -0.55 8.24 7.78 2oewA1 VAL 345 HA -0.06 -0.14 0.32 -0.75 4.13 3.50 2oewA1 VAL 345 HB -0.20 -0.02 0.04 -0.04 2.12 1.89 2oewA1 VAL 345 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 2oewA1 VAL 345 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 2oewA1 PRO 346 HA -0.24 -0.10 0.42 -0.51 4.44 4.00 2oewA1 PRO 346 HB2 -0.09 0.03 0.00 -0.04 2.28 2.19 2oewA1 PRO 346 HB3 -0.39 -0.02 0.06 -0.04 2.02 1.63 2oewA1 PRO 346 HG2 0.04 0.10 0.10 -0.04 2.03 2.23 2oewA1 PRO 346 HG3 0.14 0.01 0.09 -0.04 2.03 2.23 2oewA1 PRO 346 HD2 0.01 0.12 0.06 -0.04 3.68 3.83 2oewA1 PRO 346 HD3 0.03 0.13 0.51 -0.04 3.65 4.28 2oewA1 ILE 347 H -0.07 0.04 0.13 -0.55 8.25 7.80 2oewA1 ILE 347 HA -0.00 0.30 0.82 -0.75 4.18 4.55 2oewA1 ILE 347 HB 0.08 0.02 0.09 -0.04 1.89 2.04 2oewA1 ILE 347 HG12 0.10 -0.09 0.05 -0.04 1.49 1.51 2oewA1 ILE 347 HG13 0.03 -0.03 -0.15 -0.04 1.21 1.01 2oewA1 ILE 347 HG23 0.05 0.01 -0.20 -0.04 0.93 0.75 2oewA1 ILE 347 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2oewA1 SER 348 H -0.07 -0.04 -0.08 -0.55 8.46 7.72 2oewA1 SER 348 HA -0.03 0.19 0.74 -0.75 4.49 4.64 2oewA1 SER 348 HB2 0.05 0.01 -0.00 -0.04 3.95 3.96 2oewA1 SER 348 HB3 0.01 -0.00 -0.52 -0.04 3.93 3.38 2oewA1 GLN 349 H 0.02 0.08 0.07 -0.55 8.47 8.10 2oewA1 GLN 349 HA 0.01 0.16 0.05 -0.75 4.36 3.83 2oewA1 GLN 349 HB2 -0.00 -0.03 0.11 -0.04 2.15 2.19 2oewA1 GLN 349 HB3 0.02 -0.01 0.03 -0.04 2.02 2.01 2oewA1 GLN 349 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.32 2oewA1 GLN 349 HG3 0.00 0.01 -0.07 -0.04 2.39 2.30 2oewA1 GLN 349 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2oewA1 GLN 349 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 2oewA1 LYS 350 H 0.07 0.04 -0.19 -0.55 8.42 7.78 2oewA1 LYS 350 HA 0.06 0.26 0.86 -0.75 4.32 4.74 2oewA1 LYS 350 HB2 0.03 -0.07 0.07 -0.04 1.87 1.85 2oewA1 LYS 350 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 2oewA1 LYS 350 HG2 0.02 0.12 -0.03 -0.04 1.46 1.52 2oewA1 LYS 350 HG3 0.02 -0.07 -0.39 -0.04 1.46 0.97 2oewA1 LYS 350 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2oewA1 LYS 350 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 2oewA1 LYS 350 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2oewA1 LYS 350 HE3 0.01 0.04 -0.06 -0.04 2.99 2.94 2oewA1 PHE 351 H 0.20 0.28 -0.13 -0.55 8.34 8.14 2oewA1 PHE 351 HA 0.01 -0.04 0.07 -0.75 4.62 3.90 2oewA1 PHE 351 HB2 0.01 -0.03 -0.07 -0.04 3.15 3.02 2oewA1 PHE 351 HB3 0.01 0.09 0.05 -0.04 3.06 3.17 2oewA1 PHE 351 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 2oewA1 PHE 351 HE2 0.01 0.05 -0.17 -0.04 7.38 7.23 2oewA1 PHE 351 HZ 0.01 0.05 -0.25 -0.04 7.32 7.09 2oewA1 THR 352 H -0.29 0.16 0.08 -0.55 8.28 7.68 2oewA1 THR 352 HA -0.41 0.18 0.85 -0.75 4.39 4.26 2oewA1 THR 352 HB -0.14 0.09 -0.05 -0.04 4.32 4.18 2oewA1 THR 352 HG23 -0.12 -0.02 0.05 -0.04 1.22 1.08 2oewA1 ASP 353 H -0.66 0.22 -0.02 -0.55 8.40 7.40 2oewA1 ASP 353 HA -0.30 0.07 0.54 -0.75 4.63 4.19 2oewA1 ASP 353 HB2 -0.04 0.09 0.02 -0.04 2.71 2.74 2oewA1 ASP 353 HB3 -0.11 0.01 0.09 -0.04 2.70 2.65 2oewA1 LEU 354 H -0.06 0.21 0.17 -0.55 8.37 8.14 2oewA1 LEU 354 HA -0.27 0.11 0.38 -0.75 4.35 3.82 2oewA1 LEU 354 HB2 -0.35 0.02 0.05 -0.04 1.64 1.31 2oewA1 LEU 354 HB3 -0.53 -0.05 0.14 -0.04 1.64 1.17 2oewA1 LEU 354 HG -0.09 0.11 0.09 -0.04 1.64 1.70 2oewA1 LEU 354 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.84 2oewA1 LEU 354 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.71 2oewA1 PHE 355 H 0.06 0.07 -0.64 -0.55 8.34 7.27 2oewA1 PHE 355 HA -0.40 0.16 0.75 -0.75 4.62 4.37 2oewA1 PHE 355 HB2 0.00 0.09 0.01 -0.04 3.15 3.22 2oewA1 PHE 355 HB3 -0.07 0.01 0.11 -0.04 3.06 3.07 2oewA1 PHE 355 HD2 -0.07 -0.01 -0.08 -0.04 7.28 7.07 2oewA1 PHE 355 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 2oewA1 PHE 355 HZ -0.01 -0.08 -0.25 -0.04 7.32 6.93 2oewA1 GLU 356 H -0.09 0.32 -0.22 -0.55 8.60 8.06 2oewA1 GLU 356 HA 0.04 0.13 0.47 -0.75 4.29 4.17 2oewA1 GLU 356 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.10 2oewA1 GLU 356 HB3 -0.06 0.06 0.12 -0.04 1.99 2.07 2oewA1 GLU 356 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.26 2oewA1 GLU 356 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.04 2oewA1 LYS 357 H 0.02 0.07 -0.14 -0.55 8.42 7.81 2oewA1 LYS 357 HA 0.10 0.16 0.36 -0.75 4.32 4.17 2oewA1 LYS 357 HB2 0.34 -0.01 -0.04 -0.04 1.87 2.13 2oewA1 LYS 357 HB3 0.15 0.04 0.11 -0.04 1.79 2.05 2oewA1 LYS 357 HG2 0.05 -0.10 0.03 -0.04 1.46 1.40 2oewA1 LYS 357 HG3 0.14 0.00 0.00 -0.04 1.46 1.56 2oewA1 LYS 357 HD2 0.07 0.03 -0.00 -0.04 1.69 1.74 2oewA1 LYS 357 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 2oewA1 LYS 357 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 2oewA1 LYS 357 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.97 2oewA1 MET 358 H 0.14 0.18 -0.79 -0.55 8.47 7.44 2oewA1 MET 358 HA 0.42 0.13 0.38 -0.75 4.52 4.69 2oewA1 MET 358 HB2 0.26 -0.13 -0.05 -0.04 2.15 2.19 2oewA1 MET 358 HB3 0.17 0.13 0.03 -0.04 2.03 2.32 2oewA1 MET 358 HG2 0.35 0.04 0.02 -0.04 2.63 3.00 2oewA1 MET 358 HG3 0.47 -0.07 -0.03 -0.04 2.56 2.89 2oewA1 MET 358 HE3 -0.19 0.02 -0.01 -0.04 2.10 1.87